- candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 violation=0.1 Peak 2 (9.32, 0.59, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.0324, support = 6.83, residual support = 167.8: * HN LEU 23 - QD1 LEU 23 2.55 +/- 0.47 98.672% * 99.0390% (0.03 6.83 167.78) = 99.987% kept HN ILE 29 - QD1 LEU 23 5.29 +/- 0.58 1.328% * 0.9610% (0.11 0.02 0.02) = 0.013% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 3 (9.05, 1.10, 22.32 ppm): 4 chemical-shift based assignments, quality = 0.316, support = 4.4, residual support = 29.7: * HN THR 79 - QG2 THR 79 3.81 +/- 0.04 99.929% * 99.0147% (0.32 4.40 29.69) = 100.000% kept HN LYS+ 66 - QG2 THR 79 13.80 +/- 0.50 0.046% * 0.2574% (0.18 0.02 0.02) = 0.000% HN GLY 30 - QG2 THR 79 15.54 +/- 0.36 0.022% * 0.3805% (0.27 0.02 0.02) = 0.000% HN GLU- 54 - QG2 THR 79 20.72 +/- 0.31 0.004% * 0.3474% (0.24 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 4 (8.81, -0.03, 22.36 ppm): 4 chemical-shift based assignments, quality = 0.153, support = 5.11, residual support = 54.4: * HN SER 69 - QD1 LEU 74 2.79 +/- 0.26 99.988% * 93.5928% (0.15 5.11 54.38) = 100.000% kept HN LYS+ 32 - QD1 LEU 74 14.15 +/- 0.23 0.007% * 2.2437% (0.94 0.02 0.02) = 0.000% HN LYS+ 60 - QD1 LEU 74 15.32 +/- 0.55 0.004% * 1.8127% (0.76 0.02 0.02) = 0.000% HN ASN 57 - QD1 LEU 74 18.83 +/- 0.88 0.001% * 2.3509% (0.99 0.02 0.02) = 0.000% Distance limit 5.06 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 = 0.562, support = 4.36, residual support = 12.6: * HN THR 39 - QG2 THR 39 2.95 +/- 0.19 86.247% * 98.4850% (0.56 4.37 12.61) = 99.932% kept HN VAL 80 - QG2 THR 39 4.03 +/- 0.22 13.727% * 0.4192% (0.52 0.02 0.02) = 0.068% HN LYS+ 20 - QG2 THR 39 12.71 +/- 0.26 0.014% * 0.7968% (0.99 0.02 0.02) = 0.000% HN VAL 73 - QG2 THR 39 13.23 +/- 0.20 0.011% * 0.2990% (0.37 0.02 0.02) = 0.000% Distance limit 4.02 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 = 6.63, residual support = 176.6: * HN LEU 74 - QD1 LEU 74 3.41 +/- 0.28 99.938% * 97.9211% (0.53 6.63 176.65) = 100.000% kept HN GLU- 18 - QD1 LEU 74 13.08 +/- 0.26 0.034% * 0.3404% (0.61 0.02 0.02) = 0.000% HN GLY 92 - QD1 LEU 74 15.56 +/- 0.32 0.012% * 0.5501% (0.98 0.02 0.02) = 0.000% HN GLU- 10 - QD1 LEU 74 15.63 +/- 0.98 0.013% * 0.2307% (0.41 0.02 0.02) = 0.000% HN GLU- 107 - QD1 LEU 74 24.09 +/- 2.02 0.001% * 0.5501% (0.98 0.02 0.02) = 0.000% HN LYS+ 113 - QD1 LEU 74 32.58 +/- 5.46 0.001% * 0.4075% (0.73 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 7 (7.34, 4.28, 63.84 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HZ2 TRP 51 - HA VAL 122 44.84 +/-11.62 21.365% * 21.6432% (0.26 0.02 0.02) = 31.714% QE PHE 34 - HA VAL 122 46.02 +/-10.62 16.796% * 21.6432% (0.26 0.02 0.02) = 24.932% HZ PHE 34 - HA VAL 122 50.96 +/-11.74 9.082% * 21.6432% (0.26 0.02 0.02) = 13.481% QD PHE 34 - HA VAL 122 47.45 +/-10.94 14.078% * 11.4123% (0.14 0.02 0.02) = 11.019% HN VAL 47 - HA VAL 122 47.77 +/-11.28 13.208% * 9.6388% (0.11 0.02 0.02) = 8.732% HE22 GLN 102 - HA VAL 122 46.11 +/-12.99 21.387% * 5.2198% (0.06 0.02 0.02) = 7.657% HN ARG+ 84 - HA VAL 122 58.05 +/-13.95 4.083% * 8.7995% (0.10 0.02 0.02) = 2.464% Peak unassigned. Peak 8 (7.33, 0.11, 22.44 ppm): 6 chemical-shift based assignments, quality = 0.671, support = 5.74, residual support = 111.2: * HN VAL 47 - QG2 VAL 47 2.72 +/- 0.38 94.294% * 97.8171% (0.67 5.75 111.20) = 99.970% kept HZ PHE 34 - QG2 VAL 47 5.48 +/- 0.57 2.056% * 0.4945% (0.97 0.02 0.02) = 0.011% QE PHE 34 - QG2 VAL 47 5.54 +/- 0.44 1.765% * 0.4945% (0.97 0.02 0.02) = 0.009% HZ2 TRP 51 - QG2 VAL 47 5.93 +/- 0.43 1.388% * 0.4945% (0.97 0.02 5.68) = 0.007% QD PHE 34 - QG2 VAL 47 6.86 +/- 0.39 0.471% * 0.3788% (0.75 0.02 0.02) = 0.002% HN ARG+ 84 - QG2 VAL 47 11.18 +/- 0.63 0.026% * 0.3206% (0.63 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.207, support = 3.87, residual support = 38.6: * HH2 TRP 51 - QD1 LEU 23 2.98 +/- 0.63 98.904% * 99.4277% (0.21 3.87 38.64) = 99.994% kept HN TRP 51 - QD1 LEU 23 6.98 +/- 0.24 1.096% * 0.5723% (0.23 0.02 38.64) = 0.006% Distance limit 4.92 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 = 0.75, residual support = 2.75: * QD TYR 83 - QD1 LEU 74 3.89 +/- 0.24 96.853% * 99.1764% (0.78 0.75 2.75) = 99.973% kept QE PHE 21 - QD1 LEU 74 7.19 +/- 0.58 3.147% * 0.8236% (0.24 0.02 0.02) = 0.027% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 11 (7.02, 0.11, 22.43 ppm): 1 chemical-shift based assignment, quality = 0.515, support = 2.0, residual support = 9.65: * QE PHE 21 - QG2 VAL 47 2.31 +/- 0.55 100.000% *100.0000% (0.52 2.00 9.65) = 100.000% kept Distance limit 5.11 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 = 2.65, residual support = 9.65: * QD PHE 21 - QG2 VAL 47 2.64 +/- 0.53 99.997% * 98.3192% (0.59 2.65 9.65) = 100.000% kept HD22 ASN 15 - QG2 VAL 47 15.90 +/- 1.95 0.003% * 1.1787% (0.95 0.02 0.02) = 0.000% HD21 ASN 119 - QG2 VAL 47 36.85 +/- 7.22 0.000% * 0.5021% (0.40 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 13 (6.73, 0.58, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.161, support = 3.87, residual support = 38.6: * HZ3 TRP 51 - QD1 LEU 23 3.31 +/- 0.40 99.932% * 99.2672% (0.16 3.87 38.64) = 99.999% kept QE TYR 83 - QD1 LEU 23 11.35 +/- 0.58 0.068% * 0.7328% (0.23 0.02 0.02) = 0.001% Distance limit 4.62 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 = 0.289, support = 0.0196, residual support = 0.0196: HA GLU- 18 - HB3 SER 85 4.70 +/- 0.88 99.020% * 9.7383% (0.29 0.02 0.02) = 98.054% kept HA THR 96 - HB3 SER 85 11.31 +/- 0.84 0.890% * 20.4108% (0.62 0.02 0.02) = 1.846% HB THR 39 - HB3 SER 85 16.73 +/- 0.34 0.080% * 10.7625% (0.33 0.02 0.02) = 0.087% HA ASP- 115 - HA VAL 125 26.59 +/- 3.15 0.010% * 10.6056% (0.32 0.02 0.02) = 0.011% HA THR 96 - HA VAL 125 61.36 +/-17.06 0.001% * 18.2803% (0.55 0.02 0.02) = 0.002% HA ASP- 115 - HB3 SER 85 49.47 +/- 7.63 0.000% * 11.8416% (0.36 0.02 0.02) = 0.000% HB THR 39 - HA VAL 125 60.81 +/-15.94 0.000% * 9.6391% (0.29 0.02 0.02) = 0.000% HA GLU- 18 - HA VAL 125 63.63 +/-15.77 0.000% * 8.7218% (0.26 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 10 structures by 0.50 A, eliminated. Peak unassigned. Peak 15 (4.83, 3.86, 63.83 ppm): 20 chemical-shift based assignments, quality = 0.465, support = 0.0178, residual support = 0.0178: HA GLU- 18 - HB2 SER 85 5.41 +/- 1.02 73.177% * 11.7662% (0.52 0.02 0.02) = 88.966% kept HA LEU 23 - HB3 SER 27 7.19 +/- 1.17 19.642% * 3.8228% (0.17 0.02 0.23) = 7.759% HB THR 39 - HB3 SER 77 9.33 +/- 0.56 3.325% * 2.5891% (0.11 0.02 0.02) = 0.890% HA THR 96 - HB3 SER 27 11.32 +/- 0.61 0.941% * 8.9738% (0.40 0.02 0.02) = 0.872% HA THR 96 - HB2 SER 85 11.85 +/- 0.58 0.678% * 9.1941% (0.41 0.02 0.02) = 0.644% HA GLU- 18 - HB3 SER 88 10.54 +/- 1.80 1.700% * 2.3821% (0.11 0.02 0.02) = 0.418% HA GLU- 18 - HB3 SER 27 14.33 +/- 0.70 0.249% * 11.4843% (0.51 0.02 0.02) = 0.295% HB THR 39 - HB2 SER 85 17.33 +/- 0.50 0.070% * 12.6615% (0.56 0.02 0.02) = 0.092% HB THR 39 - HB3 SER 27 22.39 +/- 1.15 0.016% * 12.3581% (0.55 0.02 0.02) = 0.020% HA THR 96 - HB3 SER 77 17.80 +/- 0.68 0.063% * 1.8801% (0.08 0.02 0.02) = 0.012% HA THR 96 - HB3 SER 88 18.49 +/- 1.45 0.051% * 1.8614% (0.08 0.02 0.02) = 0.010% HA LEU 23 - HB2 SER 85 21.15 +/- 0.86 0.020% * 3.9166% (0.17 0.02 0.02) = 0.008% HA GLU- 18 - HB3 SER 77 20.89 +/- 0.32 0.024% * 2.4060% (0.11 0.02 0.02) = 0.006% HB THR 39 - HB3 SER 88 22.48 +/- 1.22 0.016% * 2.5633% (0.11 0.02 0.02) = 0.004% HA LEU 23 - HB3 SER 77 22.63 +/- 0.74 0.015% * 0.8009% (0.04 0.02 0.02) = 0.001% HA ASP- 115 - HB3 SER 27 36.45 +/- 7.90 0.003% * 4.3198% (0.19 0.02 0.02) = 0.001% HA LEU 23 - HB3 SER 88 26.83 +/- 1.92 0.005% * 0.7929% (0.04 0.02 0.02) = 0.000% HA ASP- 115 - HB3 SER 77 48.06 +/- 9.59 0.004% * 0.9050% (0.04 0.02 0.02) = 0.000% HA ASP- 115 - HB2 SER 85 50.25 +/- 8.04 0.000% * 4.4258% (0.20 0.02 0.02) = 0.000% HA ASP- 115 - HB3 SER 88 53.86 +/- 7.95 0.000% * 0.8960% (0.04 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 14 structures by 0.88 A, eliminated. Peak unassigned. Peak 16 (4.79, 1.38, 22.41 ppm): 4 chemical-shift based assignments, quality = 0.152, support = 1.73, residual support = 12.6: * O HB THR 39 - QG2 THR 39 2.15 +/- 0.01 99.998% * 89.1281% (0.15 1.73 12.61) = 100.000% kept HA GLU- 18 - QG2 THR 39 14.05 +/- 0.25 0.001% * 1.1721% (0.17 0.02 0.02) = 0.000% HA LEU 23 - QG2 THR 39 17.49 +/- 0.22 0.000% * 3.5213% (0.52 0.02 0.02) = 0.000% HA ASN 15 - QG2 THR 39 21.00 +/- 0.62 0.000% * 6.1784% (0.91 0.02 0.02) = 0.000% Distance limit 3.65 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 = 167.8: * HA LEU 23 - QD1 LEU 23 2.42 +/- 0.39 99.979% * 99.3970% (0.19 5.57 167.78) = 100.000% kept HA GLU- 18 - QD1 LEU 23 11.95 +/- 0.49 0.011% * 0.1844% (0.10 0.02 0.02) = 0.000% HA ASN 15 - QD1 LEU 23 12.97 +/- 0.86 0.008% * 0.2495% (0.13 0.02 0.02) = 0.000% HB THR 39 - QD1 LEU 23 14.66 +/- 0.43 0.003% * 0.1691% (0.09 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 19 (4.52, 1.38, 22.37 ppm): 14 chemical-shift based assignments, quality = 0.374, support = 1.5, residual support = 22.8: HB THR 79 - QG2 THR 39 3.94 +/- 0.08 87.474% * 89.2856% (0.37 1.50 22.84) = 99.938% kept HB THR 46 - QG2 THR 39 8.80 +/- 0.16 0.713% * 2.9281% (0.92 0.02 0.02) = 0.027% HA SER 77 - QG2 THR 39 6.64 +/- 0.37 4.090% * 0.4293% (0.13 0.02 0.02) = 0.022% * HB THR 79 - HG2 LYS+ 78 7.13 +/- 0.62 3.273% * 0.1970% (0.06 0.02 28.33) = 0.008% HA SER 77 - HG2 LYS+ 78 7.02 +/- 0.87 4.393% * 0.0710% (0.02 0.02 16.72) = 0.004% HA LEU 17 - QG2 THR 39 15.68 +/- 0.23 0.022% * 0.8819% (0.28 0.02 0.02) = 0.000% HA ALA 103 - QG2 THR 39 20.47 +/- 1.21 0.005% * 2.3033% (0.72 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 78 16.57 +/- 1.16 0.018% * 0.4846% (0.15 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 THR 39 21.31 +/- 0.99 0.004% * 2.0520% (0.64 0.02 0.02) = 0.000% HA LEU 17 - HG2 LYS+ 78 19.27 +/- 0.77 0.007% * 0.1460% (0.05 0.02 0.02) = 0.000% HA ALA 103 - HG2 LYS+ 78 24.44 +/- 1.66 0.002% * 0.3812% (0.12 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 78 26.61 +/- 1.27 0.001% * 0.3396% (0.11 0.02 0.02) = 0.000% HA CYS 123 - QG2 THR 39 47.97 +/-11.81 0.000% * 0.4293% (0.13 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 78 61.04 +/-16.19 0.000% * 0.0710% (0.02 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 20 (4.44, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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 = 0.344, support = 1.73, residual support = 5.68: * O T HA SER 27 - HB3 SER 27 2.82 +/- 0.28 43.007% * 75.7979% (0.40 2.00 6.57) = 86.495% kept O T HA SER 88 - HB3 SER 88 2.74 +/- 0.23 52.026% * 9.7461% (0.04 2.31 14.76) = 13.454% T HA SER 88 - HB2 SER 85 5.59 +/- 1.47 3.586% * 0.3584% (0.19 0.02 0.02) = 0.034% HA2 GLY 26 - HB3 SER 27 5.64 +/- 0.44 0.749% * 0.5218% (0.27 0.02 7.01) = 0.010% HA ALA 91 - HB2 SER 85 6.81 +/- 0.80 0.306% * 0.4014% (0.21 0.02 0.02) = 0.003% HA TRP 51 - HB3 SER 27 8.06 +/- 1.62 0.157% * 0.7331% (0.39 0.02 0.02) = 0.003% HA ALA 91 - HB3 SER 88 8.47 +/- 1.29 0.097% * 0.0946% (0.05 0.02 0.02) = 0.000% HA THR 95 - HB2 SER 85 8.70 +/- 0.54 0.051% * 0.1680% (0.09 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 27 13.79 +/- 1.77 0.004% * 0.3123% (0.16 0.02 0.02) = 0.000% HA ALA 37 - HB2 SER 77 15.46 +/- 0.70 0.002% * 0.3950% (0.21 0.02 0.02) = 0.000% HA ALA 37 - HB2 SER 85 15.87 +/- 0.75 0.001% * 0.4476% (0.24 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 27 17.86 +/- 1.65 0.001% * 0.7446% (0.39 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 27 15.23 +/- 0.58 0.002% * 0.2851% (0.15 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 77 14.74 +/- 0.66 0.002% * 0.1251% (0.07 0.02 0.02) = 0.000% T HA SER 27 - HB2 SER 85 19.38 +/- 1.00 0.000% * 0.4466% (0.23 0.02 0.02) = 0.000% HA THR 95 - HB2 SER 77 16.47 +/- 0.54 0.001% * 0.1482% (0.08 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 27 21.38 +/- 1.53 0.000% * 0.6083% (0.32 0.02 0.02) = 0.000% HA TRP 51 - HB2 SER 85 20.67 +/- 1.06 0.000% * 0.4320% (0.23 0.02 0.02) = 0.000% HA ALA 91 - HB3 SER 27 22.77 +/- 0.87 0.000% * 0.6813% (0.36 0.02 0.02) = 0.000% T HA SER 88 - HB3 SER 27 22.74 +/- 2.13 0.000% * 0.6083% (0.32 0.02 0.02) = 0.000% HB THR 61 - HB2 SER 77 20.97 +/- 0.83 0.000% * 0.3163% (0.17 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 SER 85 21.68 +/- 0.97 0.000% * 0.3075% (0.16 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 27 20.96 +/- 2.35 0.000% * 0.2112% (0.11 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 88 18.72 +/- 1.59 0.001% * 0.1055% (0.06 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 77 15.91 +/- 0.68 0.001% * 0.0469% (0.02 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 27 25.61 +/- 0.95 0.000% * 0.7597% (0.40 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 88 15.86 +/- 1.18 0.002% * 0.0396% (0.02 0.02 0.02) = 0.000% HA TRP 51 - HB2 SER 77 24.71 +/- 0.44 0.000% * 0.3812% (0.20 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 77 24.83 +/- 0.62 0.000% * 0.3872% (0.20 0.02 0.02) = 0.000% HA SER 88 - HB2 SER 77 24.94 +/- 1.09 0.000% * 0.3163% (0.17 0.02 0.02) = 0.000% HA ALA 91 - HB2 SER 77 25.78 +/- 0.72 0.000% * 0.3542% (0.19 0.02 0.02) = 0.000% HA SER 27 - HB2 SER 77 26.90 +/- 0.59 0.000% * 0.3941% (0.21 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 77 21.52 +/- 0.75 0.000% * 0.1001% (0.05 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 85 28.76 +/- 0.98 0.000% * 0.4387% (0.23 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 SER 77 26.86 +/- 0.57 0.000% * 0.2713% (0.14 0.02 0.02) = 0.000% HB THR 61 - HB2 SER 85 28.38 +/- 0.72 0.000% * 0.3584% (0.19 0.02 0.02) = 0.000% T HA SER 27 - HB3 SER 88 23.98 +/- 2.13 0.000% * 0.1053% (0.06 0.02 0.02) = 0.000% T HA SER 88 - HB3 SER 77 23.97 +/- 1.23 0.000% * 0.1001% (0.05 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 77 24.77 +/- 0.39 0.000% * 0.1207% (0.06 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 24.80 +/- 2.14 0.000% * 0.1018% (0.05 0.02 0.02) = 0.000% HA ALA 91 - HB3 SER 77 24.84 +/- 0.54 0.000% * 0.1122% (0.06 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 77 25.31 +/- 0.44 0.000% * 0.1226% (0.06 0.02 0.02) = 0.000% HA ASN 57 - HB2 SER 85 29.03 +/- 2.00 0.000% * 0.1840% (0.10 0.02 0.02) = 0.000% T HA SER 27 - HB3 SER 77 26.84 +/- 0.82 0.000% * 0.1248% (0.07 0.02 0.02) = 0.000% HA PRO 104 - HB2 SER 77 26.48 +/- 1.45 0.000% * 0.1098% (0.06 0.02 0.02) = 0.000% HA ASN 57 - HB2 SER 77 28.99 +/- 1.02 0.000% * 0.1624% (0.09 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 77 26.94 +/- 0.84 0.000% * 0.0859% (0.05 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 88 26.65 +/- 2.16 0.000% * 0.0725% (0.04 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 27 32.18 +/- 5.73 0.000% * 0.1172% (0.06 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 77 27.30 +/- 1.15 0.000% * 0.0348% (0.02 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 77 29.35 +/- 1.09 0.000% * 0.0514% (0.03 0.02 0.02) = 0.000% HA PRO 104 - HB2 SER 85 34.10 +/- 1.26 0.000% * 0.1244% (0.07 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 33.31 +/- 1.89 0.000% * 0.1034% (0.05 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 88 33.13 +/- 1.71 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 33.38 +/- 2.99 0.000% * 0.0434% (0.02 0.02 0.02) = 0.000% HA PRO 112 - HB2 SER 77 42.04 +/- 6.52 0.000% * 0.0609% (0.03 0.02 0.02) = 0.000% HA PRO 112 - HB2 SER 85 46.21 +/- 5.80 0.000% * 0.0691% (0.04 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 77 42.72 +/- 6.44 0.000% * 0.0193% (0.01 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 88 39.83 +/- 2.28 0.000% * 0.0293% (0.02 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 88 50.36 +/- 6.10 0.000% * 0.0163% (0.01 0.02 0.02) = 0.000% Distance limit 4.21 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) HB2 SER 49 - HB2 SER 49 (0.11) HB3 SER 49 - HB3 SER 49 (0.02) Peak 29 (4.02, 1.38, 22.37 ppm): 10 chemical-shift based assignments, quality = 0.762, support = 2.13, residual support = 24.9: * HA THR 38 - QG2 THR 39 3.49 +/- 0.21 99.683% * 97.1401% (0.76 2.13 24.90) = 99.999% kept HB THR 95 - QG2 THR 39 11.42 +/- 0.29 0.090% * 0.6756% (0.56 0.02 0.02) = 0.001% HB THR 95 - HG2 LYS+ 78 10.91 +/- 0.89 0.129% * 0.1132% (0.09 0.02 0.02) = 0.000% HB3 SER 85 - QG2 THR 39 13.64 +/- 0.34 0.031% * 0.2657% (0.22 0.02 0.02) = 0.000% HA THR 38 - HG2 LYS+ 78 13.84 +/- 1.07 0.029% * 0.1528% (0.13 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 39 14.55 +/- 0.62 0.021% * 0.1868% (0.16 0.02 0.02) = 0.000% HA VAL 13 - QG2 THR 39 24.07 +/- 1.14 0.001% * 1.1906% (0.99 0.02 0.02) = 0.000% HB3 SER 85 - HG2 LYS+ 78 15.28 +/- 0.60 0.015% * 0.0445% (0.04 0.02 0.02) = 0.000% HA VAL 13 - HG2 LYS+ 78 27.59 +/- 1.87 0.000% * 0.1995% (0.17 0.02 0.02) = 0.000% HB3 SER 49 - HG2 LYS+ 78 23.50 +/- 1.26 0.001% * 0.0313% (0.03 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 30 (3.95, -0.03, 22.35 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 6.31, residual support = 176.6: * T HA LEU 74 - QD1 LEU 74 2.09 +/- 0.18 99.947% * 99.5631% (0.99 6.31 176.65) = 100.000% kept HB THR 96 - QD1 LEU 74 7.59 +/- 0.42 0.053% * 0.1194% (0.37 0.02 0.02) = 0.000% HA1 GLY 114 - QD1 LEU 74 35.14 +/- 6.13 0.000% * 0.3175% (1.00 0.02 0.02) = 0.000% Distance limit 4.23 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 = 0.306, support = 1.0, residual support = 4.61: * O HB2 SER 85 - HB3 SER 85 1.75 +/- 0.00 99.478% * 59.6428% (0.31 1.00 4.61) = 99.970% kept HD2 PRO 86 - HB3 SER 85 4.39 +/- 0.35 0.492% * 3.4970% (0.90 0.02 0.02) = 0.029% T HB3 SER 88 - HB3 SER 85 7.83 +/- 1.60 0.028% * 1.0793% (0.28 0.02 0.02) = 0.001% HD3 PRO 35 - HB3 SER 85 10.99 +/- 1.10 0.002% * 3.3748% (0.87 0.02 0.02) = 0.000% HB3 SER 27 - HB3 SER 85 18.77 +/- 0.98 0.000% * 2.1210% (0.54 0.02 0.02) = 0.000% HA GLU- 45 - HB3 SER 85 21.64 +/- 0.76 0.000% * 2.2622% (0.58 0.02 0.02) = 0.000% T HB3 SER 77 - HB3 SER 85 19.95 +/- 0.74 0.000% * 1.3125% (0.34 0.02 0.02) = 0.000% HD2 PRO 116 - HA VAL 125 26.18 +/- 2.65 0.000% * 3.5624% (0.91 0.02 0.02) = 0.000% HB2 SER 77 - HB3 SER 85 20.81 +/- 0.78 0.000% * 0.8720% (0.22 0.02 0.02) = 0.000% HA2 GLY 114 - HA VAL 125 29.55 +/- 3.75 0.000% * 1.3489% (0.35 0.02 0.02) = 0.000% HB3 SER 27 - HA VAL 125 55.70 +/-14.92 0.000% * 2.1800% (0.56 0.02 0.02) = 0.000% HA GLU- 45 - HA VAL 125 53.23 +/-12.76 0.000% * 2.3251% (0.60 0.02 0.02) = 0.000% HD2 PRO 116 - HB3 SER 85 50.07 +/- 7.96 0.000% * 3.4661% (0.89 0.02 0.02) = 0.000% HD2 PRO 86 - HA VAL 125 68.97 +/-16.96 0.000% * 3.5942% (0.92 0.02 0.02) = 0.000% HD3 PRO 35 - HA VAL 125 61.63 +/-14.45 0.000% * 3.4686% (0.89 0.02 0.02) = 0.000% HB3 SER 77 - HA VAL 125 65.57 +/-18.34 0.000% * 1.3489% (0.35 0.02 0.02) = 0.000% HB2 SER 77 - HA VAL 125 65.01 +/-18.47 0.000% * 0.8962% (0.23 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 SER 85 48.32 +/- 6.48 0.000% * 1.3125% (0.34 0.02 0.02) = 0.000% HB2 SER 85 - HA VAL 125 67.26 +/-16.54 0.000% * 1.2260% (0.31 0.02 0.02) = 0.000% HB3 SER 88 - HA VAL 125 69.94 +/-16.12 0.000% * 1.1093% (0.28 0.02 0.02) = 0.000% Distance limit 3.13 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) HB3 SER 88 - HB3 SER 88 (0.21) HB3 SER 77 - HB3 SER 77 (0.20) 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 = 0.439, support = 0.0173, residual support = 0.0173: HD2 PRO 31 - HB3 SER 27 10.49 +/- 0.53 79.837% * 15.1707% (0.51 0.02 0.02) = 86.265% kept HD2 PRO 31 - HB2 SER 85 15.03 +/- 1.12 10.258% * 13.3982% (0.45 0.02 0.02) = 9.789% HD2 PRO 31 - HB3 SER 88 16.64 +/- 2.32 7.106% * 3.6145% (0.12 0.02 0.02) = 1.829% HD2 PRO 104 - HB3 SER 27 22.16 +/- 1.66 1.126% * 20.9385% (0.70 0.02 0.02) = 1.679% HD2 PRO 104 - HB3 SER 77 26.27 +/- 1.72 0.364% * 5.2708% (0.18 0.02 0.02) = 0.137% HD2 PRO 104 - HB2 SER 85 34.38 +/- 1.69 0.072% * 18.4920% (0.62 0.02 0.02) = 0.095% HD2 PRO 112 - HB3 SER 27 31.35 +/- 4.90 0.211% * 5.0499% (0.17 0.02 0.02) = 0.076% HD2 PRO 31 - HB3 SER 77 28.15 +/- 0.39 0.218% * 3.8189% (0.13 0.02 0.02) = 0.059% HD2 PRO 104 - HB2 SER 77 25.39 +/- 2.05 0.472% * 1.1820% (0.04 0.02 0.02) = 0.040% HD2 PRO 31 - HB2 SER 77 28.56 +/- 0.37 0.200% * 0.8564% (0.03 0.02 0.02) = 0.012% HD2 PRO 104 - HB3 SER 88 40.33 +/- 1.64 0.026% * 4.9888% (0.17 0.02 0.02) = 0.009% HD2 PRO 112 - HB2 SER 85 45.19 +/- 4.82 0.016% * 4.4599% (0.15 0.02 0.02) = 0.005% HD2 PRO 112 - HB3 SER 77 41.52 +/- 6.07 0.040% * 1.2712% (0.04 0.02 0.02) = 0.004% HD2 PRO 112 - HB2 SER 77 40.86 +/- 6.23 0.047% * 0.2851% (0.01 0.02 0.02) = 0.001% HD2 PRO 112 - HB3 SER 88 49.36 +/- 4.93 0.009% * 1.2032% (0.04 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 20 structures by 6.00 A, eliminated. Peak unassigned. Peak 39 (3.52, 0.11, 22.43 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 2.93, residual support = 19.3: * T HA LYS+ 44 - QG2 VAL 47 3.48 +/- 0.67 99.228% * 99.3133% (0.90 2.93 19.26) = 99.997% kept HA1 GLY 26 - QG2 VAL 47 9.62 +/- 0.54 0.361% * 0.5874% (0.78 0.02 0.02) = 0.002% HB2 SER 69 - QG2 VAL 47 9.37 +/- 0.48 0.411% * 0.0993% (0.13 0.02 0.02) = 0.000% Distance limit 5.09 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 = 0.405, support = 4.0, residual support = 54.4: * T HB2 SER 69 - QD1 LEU 74 3.06 +/- 0.44 99.785% * 97.6652% (0.40 4.00 54.38) = 99.997% kept HA LYS+ 44 - QD1 LEU 74 8.97 +/- 0.26 0.203% * 1.1466% (0.95 0.02 0.02) = 0.002% HA1 GLY 26 - QD1 LEU 74 14.86 +/- 1.34 0.013% * 1.1882% (0.98 0.02 0.02) = 0.000% Distance limit 5.06 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 = 0.848, support = 4.26, residual support = 111.2: * O T HA VAL 47 - QG2 VAL 47 2.27 +/- 0.41 99.764% * 99.7668% (0.85 4.26 111.20) = 100.000% kept HB3 TRP 51 - QG2 VAL 47 6.85 +/- 0.49 0.223% * 0.0832% (0.15 0.02 5.68) = 0.000% HB3 ASP- 25 - QG2 VAL 47 10.90 +/- 0.59 0.013% * 0.1500% (0.27 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.285, support = 3.48, residual support = 28.0: HB3 GLU- 45 - QG2 VAL 62 3.49 +/- 1.12 43.874% * 78.6362% (0.29 3.50 28.17) = 99.433% kept HB2 LYS+ 44 - QG2 VAL 62 3.52 +/- 0.68 54.315% * 0.3281% (0.21 0.02 0.02) = 0.514% HG3 GLU- 75 - QG2 VAL 62 6.85 +/- 0.97 1.171% * 1.0535% (0.67 0.02 0.02) = 0.036% HG3 GLU- 75 - QG2 VAL 73 7.57 +/- 0.74 0.447% * 1.0897% (0.70 0.02 0.02) = 0.014% T HB VAL 80 - QG2 VAL 62 11.63 +/- 0.67 0.032% * 1.1413% (0.73 0.02 0.02) = 0.001% HB2 LYS+ 44 - QG2 VAL 73 9.54 +/- 0.58 0.105% * 0.3393% (0.22 0.02 0.02) = 0.001% T HB VAL 80 - QG2 VAL 73 12.46 +/- 0.64 0.023% * 1.1805% (0.75 0.02 0.02) = 0.001% HG3 GLU- 107 - QG2 VAL 62 18.03 +/- 2.60 0.006% * 1.2897% (0.82 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 73 13.66 +/- 0.63 0.011% * 0.4642% (0.30 0.02 0.02) = 0.000% HG3 GLU- 54 - QG2 VAL 62 18.08 +/- 1.39 0.003% * 1.3128% (0.84 0.02 0.02) = 0.000% HG3 GLU- 54 - QG2 VAL 73 19.47 +/- 1.83 0.002% * 1.3579% (0.87 0.02 0.02) = 0.000% HG3 GLU- 107 - QG2 VAL 73 21.05 +/- 3.59 0.001% * 1.3339% (0.85 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 62 23.89 +/- 4.15 0.001% * 1.2907% (0.82 0.02 0.02) = 0.000% HG3 GLN 16 - QG2 VAL 73 19.12 +/- 1.01 0.002% * 0.5595% (0.36 0.02 0.02) = 0.000% HG3 GLU- 10 - QG2 VAL 73 21.48 +/- 1.84 0.001% * 0.6101% (0.39 0.02 0.02) = 0.000% T HB3 PRO 112 - QG2 VAL 62 24.26 +/- 4.30 0.001% * 0.8750% (0.56 0.02 0.02) = 0.000% HG3 GLU- 10 - QG2 VAL 62 20.36 +/- 1.16 0.001% * 0.5899% (0.38 0.02 0.02) = 0.000% HG3 GLN 16 - QG2 VAL 62 19.89 +/- 1.09 0.001% * 0.5409% (0.35 0.02 0.02) = 0.000% HB3 ASN 15 - QG2 VAL 73 22.52 +/- 1.03 0.001% * 0.8254% (0.53 0.02 0.02) = 0.000% HB3 ASN 15 - QG2 VAL 62 22.48 +/- 1.12 0.001% * 0.7980% (0.51 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 73 28.86 +/- 6.16 0.000% * 1.3350% (0.85 0.02 0.02) = 0.000% T HB3 PRO 112 - QG2 VAL 73 28.98 +/- 6.22 0.000% * 0.9050% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 117 - QG2 VAL 62 32.65 +/- 7.06 0.000% * 1.0535% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 117 - QG2 VAL 73 37.77 +/-10.28 0.000% * 1.0897% (0.70 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.19, 0.58, 22.45 ppm): 11 chemical-shift based assignments, quality = 0.248, support = 5.25, residual support = 39.1: * T HB VAL 99 - QD1 LEU 23 2.56 +/- 0.62 99.340% * 97.9138% (0.25 5.25 39.12) = 100.000% kept HA1 GLY 58 - QD1 LEU 23 6.98 +/- 0.73 0.388% * 0.0515% (0.03 0.02 0.02) = 0.000% T HG3 MET 97 - QD1 LEU 23 7.91 +/- 0.64 0.223% * 0.0515% (0.03 0.02 0.02) = 0.000% T HG2 GLN 102 - QD1 LEU 23 11.36 +/- 0.95 0.023% * 0.3047% (0.20 0.02 0.02) = 0.000% HB3 PRO 104 - QD1 LEU 23 14.55 +/- 1.00 0.006% * 0.3673% (0.24 0.02 0.02) = 0.000% HB3 GLU- 75 - QD1 LEU 23 12.40 +/- 0.48 0.013% * 0.1088% (0.07 0.02 0.02) = 0.000% HB2 ASP- 82 - QD1 LEU 23 16.49 +/- 0.85 0.002% * 0.3179% (0.21 0.02 0.02) = 0.000% HG2 PRO 104 - QD1 LEU 23 14.85 +/- 1.13 0.005% * 0.1298% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 25.12 +/- 4.30 0.000% * 0.3747% (0.25 0.02 0.02) = 0.000% T HG2 MET 126 - QD1 LEU 23 49.16 +/-12.58 0.000% * 0.3047% (0.20 0.02 0.02) = 0.000% T HG3 MET 126 - QD1 LEU 23 49.09 +/-12.56 0.000% * 0.0753% (0.05 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 45 (2.15, 0.11, 22.44 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 4.59, residual support = 111.2: * O T HB VAL 47 - QG2 VAL 47 2.12 +/- 0.02 99.849% * 97.9486% (0.98 4.59 111.20) = 100.000% kept HG2 GLU- 45 - QG2 VAL 47 7.11 +/- 0.71 0.101% * 0.1321% (0.30 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 47 8.84 +/- 0.71 0.021% * 0.2597% (0.60 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 47 9.05 +/- 0.48 0.018% * 0.2664% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG2 VAL 47 12.19 +/- 0.40 0.003% * 0.4196% (0.97 0.02 0.02) = 0.000% HG2 GLN 102 - QG2 VAL 47 11.67 +/- 1.17 0.005% * 0.1067% (0.25 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 47 15.49 +/- 1.10 0.001% * 0.2941% (0.68 0.02 0.02) = 0.000% HB2 ASP- 82 - QG2 VAL 47 14.20 +/- 0.87 0.001% * 0.0953% (0.22 0.02 0.02) = 0.000% HB VAL 105 - QG2 VAL 47 15.23 +/- 2.10 0.001% * 0.0750% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 47 25.24 +/- 3.88 0.000% * 0.4024% (0.93 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.238, support = 5.31, residual support = 167.8: * O T HB2 LEU 23 - QD1 LEU 23 2.93 +/- 0.32 94.141% * 97.5365% (0.24 5.31 167.78) = 99.983% kept T HB ILE 29 - QD1 LEU 23 5.56 +/- 0.49 3.143% * 0.3795% (0.25 0.02 0.02) = 0.013% HB3 LYS+ 55 - QD1 LEU 23 6.35 +/- 1.20 2.366% * 0.1174% (0.08 0.02 0.02) = 0.003% HB2 GLU- 10 - QD1 LEU 23 10.36 +/- 1.87 0.114% * 0.3046% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 53 - QD1 LEU 23 9.07 +/- 0.84 0.174% * 0.1174% (0.08 0.02 0.02) = 0.000% HB3 GLN 102 - QD1 LEU 23 11.97 +/- 0.68 0.021% * 0.2154% (0.14 0.02 0.02) = 0.000% HG3 PRO 31 - QD1 LEU 23 12.33 +/- 0.70 0.023% * 0.1058% (0.07 0.02 0.02) = 0.000% HB2 GLU- 75 - QD1 LEU 23 13.27 +/- 0.46 0.012% * 0.1852% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD1 LEU 23 15.52 +/- 1.01 0.005% * 0.2907% (0.19 0.02 0.02) = 0.000% HB2 PRO 112 - QD1 LEU 23 25.79 +/- 4.57 0.000% * 0.2428% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 25.12 +/- 4.30 0.000% * 0.1249% (0.08 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 LEU 23 31.51 +/- 6.83 0.000% * 0.3046% (0.20 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 LEU 23 41.70 +/-11.46 0.000% * 0.0753% (0.05 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.917, support = 0.694, residual support = 1.38: * HB3 LYS+ 72 - QD1 LEU 74 3.92 +/- 0.12 98.592% * 83.4526% (0.92 0.69 1.39) = 99.972% kept HB3 ARG+ 84 - QD1 LEU 74 9.30 +/- 0.65 0.601% * 1.5809% (0.60 0.02 0.02) = 0.012% HB2 LYS+ 66 - QD1 LEU 74 9.53 +/- 0.18 0.493% * 1.4756% (0.56 0.02 0.02) = 0.009% HB VAL 94 - QD1 LEU 74 11.39 +/- 0.33 0.170% * 2.6006% (0.99 0.02 0.02) = 0.005% HD2 PRO 59 - QD1 LEU 74 15.11 +/- 0.46 0.032% * 2.5833% (0.98 0.02 0.02) = 0.001% HD3 PRO 52 - QD1 LEU 74 14.77 +/- 0.60 0.037% * 1.4756% (0.56 0.02 0.02) = 0.001% HB2 PRO 59 - QD1 LEU 74 13.76 +/- 0.31 0.055% * 0.6499% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 60 - QD1 LEU 74 17.36 +/- 0.96 0.014% * 2.3375% (0.89 0.02 0.02) = 0.000% HB2 PRO 104 - QD1 LEU 74 20.17 +/- 1.13 0.006% * 2.4656% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 120 - QD1 LEU 74 43.93 +/-12.18 0.001% * 0.8891% (0.34 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 74 31.61 +/- 5.37 0.001% * 0.4892% (0.19 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 51 (1.68, -0.03, 22.32 ppm): 9 chemical-shift based assignments, quality = 0.58, support = 0.016, residual support = 0.016: HB3 MET 97 - QD1 LEU 74 5.46 +/- 0.30 79.565% * 10.9622% (0.72 0.02 0.02) = 80.223% kept HG13 ILE 19 - QD1 LEU 74 8.73 +/- 0.50 5.266% * 13.5388% (0.89 0.02 0.02) = 6.557% HB3 LYS+ 66 - QD1 LEU 74 8.37 +/- 0.26 6.487% * 8.5469% (0.56 0.02 0.02) = 5.100% HB3 LYS+ 81 - QD1 LEU 74 9.32 +/- 0.37 3.410% * 13.9357% (0.92 0.02 0.02) = 4.371% HB ILE 100 - QD1 LEU 74 9.74 +/- 0.52 2.644% * 9.1564% (0.60 0.02 0.02) = 2.226% HG3 ARG+ 84 - QD1 LEU 74 10.12 +/- 0.90 2.385% * 5.6658% (0.37 0.02 0.02) = 1.243% HG2 PRO 52 - QD1 LEU 74 15.43 +/- 0.49 0.160% * 11.5370% (0.76 0.02 0.02) = 0.170% HD3 LYS+ 55 - QD1 LEU 74 18.00 +/- 1.80 0.074% * 14.5690% (0.96 0.02 0.02) = 0.100% HB3 MET 126 - QD1 LEU 74 54.62 +/-15.40 0.009% * 12.0882% (0.80 0.02 0.02) = 0.009% Distance limit 4.74 A violated in 19 structures by 0.74 A, eliminated. Peak unassigned. Peak 52 (1.63, 0.58, 22.44 ppm): 10 chemical-shift based assignments, quality = 0.245, support = 3.97, residual support = 167.8: * O HG LEU 23 - QD1 LEU 23 2.11 +/- 0.02 98.525% * 96.8013% (0.24 3.97 167.78) = 99.996% kept HG2 ARG+ 22 - QD1 LEU 23 4.65 +/- 0.32 0.960% * 0.2396% (0.12 0.02 54.94) = 0.002% HB3 PRO 52 - QD1 LEU 23 5.72 +/- 0.91 0.406% * 0.1847% (0.09 0.02 9.03) = 0.001% T HG12 ILE 101 - QD1 LEU 23 7.54 +/- 0.69 0.058% * 0.4922% (0.25 0.02 0.02) = 0.000% HB ILE 68 - QD1 LEU 23 8.61 +/- 0.44 0.023% * 0.4911% (0.25 0.02 0.02) = 0.000% HG LEU 43 - QD1 LEU 23 9.53 +/- 0.84 0.014% * 0.4911% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 LEU 23 9.37 +/- 0.75 0.015% * 0.1227% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 23 16.15 +/- 0.78 0.001% * 0.4270% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 23 23.46 +/- 3.44 0.000% * 0.2590% (0.13 0.02 0.02) = 0.000% HB VAL 122 - QD1 LEU 23 40.39 +/-10.14 0.000% * 0.4911% (0.25 0.02 0.02) = 0.000% Distance limit 3.95 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 = 0.319, support = 1.56, residual support = 10.4: HB3 LEU 67 - QD1 LEU 74 4.40 +/- 0.28 37.870% * 49.3252% (0.60 2.96 19.69) = 52.781% kept QB ALA 70 - QD1 LEU 74 4.46 +/- 0.25 34.038% * 48.9554% (1.00 1.78 0.72) = 47.085% HB2 LYS+ 72 - QD1 LEU 74 4.86 +/- 0.32 21.695% * 0.1698% (0.31 0.02 1.39) = 0.104% HG3 LYS+ 72 - QD1 LEU 74 6.28 +/- 0.55 5.600% * 0.1225% (0.22 0.02 1.39) = 0.019% HB3 LYS+ 44 - QD1 LEU 74 8.89 +/- 0.73 0.641% * 0.5489% (1.00 0.02 0.02) = 0.010% HG13 ILE 48 - QD1 LEU 74 12.69 +/- 0.22 0.064% * 0.1698% (0.31 0.02 0.02) = 0.000% HG3 PRO 52 - QD1 LEU 74 14.45 +/- 0.56 0.030% * 0.2894% (0.52 0.02 0.02) = 0.000% HG2 PRO 59 - QD1 LEU 74 13.29 +/- 0.41 0.049% * 0.0963% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD1 LEU 74 16.42 +/- 0.40 0.014% * 0.0963% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 108 - QD1 LEU 74 27.22 +/- 2.42 0.001% * 0.2262% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 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) Peak 60 (1.39, 1.10, 22.36 ppm): 10 chemical-shift based assignments, quality = 0.377, support = 3.99, residual support = 22.8: QG2 THR 39 - QG2 THR 79 1.74 +/- 0.05 99.878% * 96.4559% (0.38 3.99 22.84) = 100.000% kept QB ALA 37 - QG2 THR 79 5.71 +/- 0.35 0.092% * 0.2982% (0.23 0.02 0.02) = 0.000% * HG2 LYS+ 78 - QG2 THR 79 7.29 +/- 0.54 0.023% * 0.3499% (0.27 0.02 28.33) = 0.000% HG LEU 67 - QG2 THR 79 9.54 +/- 0.50 0.004% * 0.4302% (0.34 0.02 0.02) = 0.000% QB ALA 93 - QG2 THR 79 11.35 +/- 0.61 0.001% * 0.4568% (0.36 0.02 0.02) = 0.000% HG13 ILE 68 - QG2 THR 79 13.16 +/- 0.67 0.001% * 0.5964% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 20 - QG2 THR 79 15.68 +/- 0.57 0.000% * 0.6418% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG2 THR 79 13.33 +/- 0.41 0.001% * 0.1481% (0.12 0.02 0.02) = 0.000% HG13 ILE 100 - QG2 THR 79 16.47 +/- 0.80 0.000% * 0.4568% (0.36 0.02 0.02) = 0.000% QB ALA 11 - QG2 THR 79 16.89 +/- 1.27 0.000% * 0.1658% (0.13 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.94 A violated in 0 structures by 0.00 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 = 0.987, support = 3.99, residual support = 22.8: T QG2 THR 79 - QG2 THR 39 1.74 +/- 0.05 99.952% * 99.3945% (0.99 3.99 22.84) = 100.000% kept * T QG2 THR 79 - HG2 LYS+ 78 7.29 +/- 0.54 0.023% * 0.0816% (0.16 0.02 28.33) = 0.000% QG2 THR 95 - QG2 THR 39 8.80 +/- 0.31 0.006% * 0.2251% (0.45 0.02 0.02) = 0.000% QG2 THR 95 - HG2 LYS+ 78 7.45 +/- 0.64 0.018% * 0.0369% (0.07 0.02 0.02) = 0.000% QG2 THR 61 - QG2 THR 39 12.90 +/- 0.31 0.001% * 0.2251% (0.45 0.02 0.02) = 0.000% QG2 THR 61 - HG2 LYS+ 78 19.83 +/- 0.98 0.000% * 0.0369% (0.07 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 66 (0.95, 0.59, 22.39 ppm): 10 chemical-shift based assignments, quality = 0.127, support = 3.51, residual support = 39.1: * QG2 VAL 99 - QD1 LEU 23 2.01 +/- 0.32 99.527% * 96.3880% (0.13 3.51 39.12) = 99.997% kept QG2 ILE 29 - QD1 LEU 23 5.67 +/- 0.38 0.260% * 0.6567% (0.15 0.02 0.02) = 0.002% QD1 LEU 17 - QD1 LEU 23 6.13 +/- 0.47 0.168% * 0.3992% (0.09 0.02 0.02) = 0.001% QG2 VAL 62 - QD1 LEU 23 10.27 +/- 0.69 0.011% * 0.6226% (0.14 0.02 0.02) = 0.000% QG2 VAL 73 - QD1 LEU 23 10.61 +/- 0.70 0.008% * 0.6524% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 LEU 23 11.79 +/- 1.73 0.006% * 0.4258% (0.10 0.02 0.02) = 0.000% HG12 ILE 68 - QD1 LEU 23 9.71 +/- 0.43 0.012% * 0.2032% (0.05 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 LEU 23 12.90 +/- 1.62 0.003% * 0.3726% (0.09 0.02 0.02) = 0.000% QG2 VAL 80 - QD1 LEU 23 10.98 +/- 0.30 0.005% * 0.1153% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 23 23.26 +/- 3.55 0.000% * 0.1641% (0.04 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.92, 3.87, 63.78 ppm): 26 chemical-shift based assignments, quality = 0.451, support = 2.44, residual support = 4.81: * QG2 VAL 87 - HB2 SER 85 3.12 +/- 0.42 97.897% * 80.5297% (0.45 2.44 4.81) = 99.981% kept QD1 LEU 17 - HB3 SER 27 6.96 +/- 0.52 1.124% * 0.6820% (0.47 0.02 0.02) = 0.010% QG1 VAL 47 - HB3 SER 27 9.36 +/- 1.32 0.217% * 0.8498% (0.58 0.02 0.02) = 0.002% QG2 VAL 80 - HB2 SER 85 9.88 +/- 0.60 0.151% * 1.1858% (0.81 0.02 0.02) = 0.002% QD1 LEU 17 - HB2 SER 85 9.45 +/- 0.90 0.215% * 0.6102% (0.42 0.02 0.02) = 0.002% QD1 LEU 67 - HB3 SER 27 10.12 +/- 0.93 0.117% * 0.9624% (0.66 0.02 0.02) = 0.001% QG1 VAL 80 - HB2 SER 85 9.94 +/- 1.33 0.180% * 0.2791% (0.19 0.02 0.02) = 0.001% QG2 VAL 40 - HB2 SER 85 12.94 +/- 0.47 0.026% * 0.6595% (0.45 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 SER 85 14.11 +/- 0.59 0.016% * 0.8611% (0.59 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 SER 27 16.21 +/- 0.86 0.006% * 1.3253% (0.91 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 27 16.85 +/- 1.09 0.005% * 1.1219% (0.77 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 SER 27 15.98 +/- 0.99 0.007% * 0.7371% (0.50 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 SER 85 17.03 +/- 1.00 0.005% * 0.7603% (0.52 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 SER 27 14.60 +/- 0.85 0.012% * 0.3119% (0.21 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 27 17.79 +/- 2.74 0.006% * 0.6281% (0.43 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 27 18.81 +/- 2.56 0.003% * 0.7371% (0.50 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 27 19.04 +/- 0.80 0.003% * 0.7371% (0.50 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 27 16.93 +/- 1.30 0.005% * 0.2454% (0.17 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 SER 85 21.34 +/- 0.53 0.001% * 1.0038% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 SER 27 40.96 +/-10.19 0.000% * 1.0707% (0.73 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 SER 85 20.38 +/- 0.65 0.002% * 0.2195% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 27 30.29 +/- 4.48 0.000% * 1.2153% (0.83 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 SER 85 28.22 +/- 1.77 0.000% * 0.5620% (0.38 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 SER 85 29.72 +/- 1.82 0.000% * 0.6595% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 SER 85 44.63 +/- 4.67 0.000% * 1.0874% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 SER 85 54.41 +/-10.29 0.000% * 0.9580% (0.66 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.91, 0.11, 22.43 ppm): 13 chemical-shift based assignments, quality = 0.879, support = 4.63, residual support = 111.2: * O QG1 VAL 47 - QG2 VAL 47 2.06 +/- 0.05 93.422% * 96.8779% (0.88 4.63 111.20) = 99.969% kept QD1 LEU 67 - QG2 VAL 47 3.40 +/- 0.44 6.312% * 0.4414% (0.93 0.02 0.02) = 0.031% QG1 VAL 80 - QG2 VAL 47 6.72 +/- 0.62 0.088% * 0.2271% (0.48 0.02 0.02) = 0.000% QG2 VAL 40 - QG2 VAL 47 7.31 +/- 0.31 0.048% * 0.3897% (0.82 0.02 0.02) = 0.000% QG2 VAL 80 - QG2 VAL 47 7.88 +/- 0.37 0.031% * 0.3205% (0.67 0.02 0.02) = 0.000% QD1 LEU 17 - QG2 VAL 47 6.80 +/- 0.59 0.080% * 0.1039% (0.22 0.02 0.02) = 0.000% HG12 ILE 68 - QG2 VAL 47 9.27 +/- 0.35 0.011% * 0.2271% (0.48 0.02 0.02) = 0.000% QG1 VAL 105 - QG2 VAL 47 11.50 +/- 1.94 0.005% * 0.0923% (0.19 0.02 0.02) = 0.000% QG2 VAL 105 - QG2 VAL 47 12.80 +/- 1.96 0.002% * 0.1163% (0.24 0.02 0.02) = 0.000% QG2 VAL 87 - QG2 VAL 47 15.08 +/- 0.69 0.001% * 0.3897% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 VAL 47 23.58 +/- 3.39 0.000% * 0.2642% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 117 - QG2 VAL 47 33.61 +/- 7.11 0.000% * 0.4574% (0.96 0.02 0.02) = 0.000% QG2 VAL 125 - QG2 VAL 47 38.28 +/- 9.67 0.000% * 0.0923% (0.19 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.338, support = 0.748, residual support = 2.04: QG2 VAL 65 - QG2 VAL 47 3.02 +/- 0.42 92.316% * 85.7014% (0.34 0.75 2.04) = 99.702% kept * HG3 LYS+ 44 - QG2 VAL 47 5.46 +/- 0.79 3.690% * 4.0637% (0.60 0.02 19.26) = 0.189% QG2 ILE 48 - QG2 VAL 47 6.02 +/- 0.69 1.580% * 2.6378% (0.39 0.02 34.53) = 0.053% QG1 VAL 40 - QG2 VAL 47 6.16 +/- 0.73 1.840% * 1.6706% (0.25 0.02 0.02) = 0.039% QD1 ILE 68 - QG2 VAL 47 8.08 +/- 0.80 0.419% * 1.8628% (0.28 0.02 0.02) = 0.010% HG3 LYS+ 66 - QG2 VAL 47 8.94 +/- 0.61 0.154% * 4.0637% (0.60 0.02 0.02) = 0.008% Reference assignment eliminated. Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 75 (0.73, -0.03, 22.35 ppm): 10 chemical-shift based assignments, quality = 0.795, support = 5.47, residual support = 176.6: * O HG LEU 74 - QD1 LEU 74 2.10 +/- 0.02 95.759% * 97.2356% (0.80 5.47 176.65) = 99.980% kept QG1 VAL 40 - QD1 LEU 74 3.61 +/- 0.18 3.916% * 0.4431% (0.99 0.02 50.58) = 0.019% QD1 ILE 68 - QD1 LEU 74 6.27 +/- 0.33 0.147% * 0.4402% (0.98 0.02 2.22) = 0.001% HG3 LYS+ 44 - QD1 LEU 74 7.64 +/- 0.81 0.051% * 0.3394% (0.76 0.02 0.02) = 0.000% QG2 VAL 65 - QD1 LEU 74 8.31 +/- 0.37 0.027% * 0.4286% (0.96 0.02 0.02) = 0.000% QG2 THR 96 - QD1 LEU 74 7.23 +/- 0.25 0.060% * 0.1371% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 LEU 74 8.64 +/- 0.75 0.024% * 0.3394% (0.76 0.02 0.02) = 0.000% QG1 VAL 65 - QD1 LEU 74 9.46 +/- 0.62 0.013% * 0.0778% (0.17 0.02 0.02) = 0.000% QG2 ILE 101 - QD1 LEU 74 12.44 +/- 0.19 0.002% * 0.2535% (0.57 0.02 0.02) = 0.000% QG2 ILE 48 - QD1 LEU 74 13.13 +/- 0.24 0.002% * 0.3054% (0.68 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.0483, support = 3.51, residual support = 39.1: * T QD1 LEU 23 - QG2 VAL 99 2.01 +/- 0.32 99.065% * 99.2188% (0.05 3.51 39.12) = 99.999% kept QD1 ILE 101 - QG2 VAL 99 4.65 +/- 0.19 0.911% * 0.1143% (0.01 0.02 0.33) = 0.001% QG2 ILE 48 - QG2 VAL 99 8.82 +/- 0.41 0.025% * 0.0909% (0.01 0.02 0.02) = 0.000% QG2 VAL 122 - QG2 VAL 99 34.69 +/- 9.27 0.000% * 0.5761% (0.05 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 79 (0.46, -0.03, 22.34 ppm): 2 chemical-shift based assignments, quality = 0.975, support = 5.62, residual support = 176.6: * O QD2 LEU 74 - QD1 LEU 74 2.03 +/- 0.08 99.661% * 99.7804% (0.98 5.62 176.65) = 99.999% kept QD2 LEU 43 - QD1 LEU 74 5.69 +/- 0.98 0.339% * 0.2196% (0.60 0.02 0.02) = 0.001% Distance limit 3.60 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 = 0.0174, support = 0.0107, residual support = 0.0107: QD1 ILE 48 - QD1 LEU 23 8.73 +/- 0.81 53.471% * 50.0000% (0.03 0.02 0.02) = 53.471% kept HG12 ILE 48 - QD1 LEU 23 8.94 +/- 0.89 46.529% * 50.0000% (0.03 0.02 0.02) = 46.529% Distance limit 4.14 A violated in 20 structures by 4.59 A, eliminated. Peak unassigned. Peak 82 (0.29, 0.59, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.24, support = 4.97, residual support = 167.8: * O T QD2 LEU 23 - QD1 LEU 23 2.07 +/- 0.06 100.000% * 99.5960% (0.24 4.97 167.78) = 100.000% kept T QG1 VAL 122 - QD1 LEU 23 33.56 +/- 8.73 0.000% * 0.4040% (0.24 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.158, support = 5.17, residual support = 50.5: * HN VAL 62 - QG2 VAL 62 1.82 +/- 0.04 99.782% * 97.4067% (0.16 5.17 50.49) = 99.999% kept HN SER 69 - QG2 VAL 73 5.16 +/- 0.38 0.216% * 0.2654% (0.11 0.02 5.31) = 0.001% HN VAL 62 - QG2 VAL 73 12.51 +/- 0.45 0.001% * 0.4167% (0.17 0.02 0.02) = 0.000% HN PHE 34 - QG2 VAL 62 14.02 +/- 0.47 0.000% * 0.4549% (0.19 0.02 0.02) = 0.000% HN SER 69 - QG2 VAL 62 13.30 +/- 0.41 0.001% * 0.2399% (0.10 0.02 0.02) = 0.000% HN THR 95 - QG2 VAL 73 14.66 +/- 0.43 0.000% * 0.3746% (0.16 0.02 0.02) = 0.000% HN PHE 34 - QG2 VAL 73 16.60 +/- 0.28 0.000% * 0.5034% (0.21 0.02 0.02) = 0.000% HN THR 95 - QG2 VAL 62 17.20 +/- 0.49 0.000% * 0.3385% (0.14 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.296, support = 4.94, residual support = 24.7: * HN VAL 80 - QG2 THR 79 2.08 +/- 0.21 97.730% * 98.1813% (0.30 4.94 24.66) = 99.990% kept HN THR 39 - QG2 THR 79 4.01 +/- 0.12 2.253% * 0.4333% (0.32 0.02 22.84) = 0.010% HN LYS+ 20 - QG2 THR 79 11.10 +/- 0.38 0.005% * 0.9474% (0.71 0.02 0.02) = 0.000% HN SER 85 - QG2 THR 79 9.89 +/- 0.31 0.009% * 0.1693% (0.13 0.02 0.02) = 0.000% HN VAL 73 - QG2 THR 79 12.17 +/- 0.64 0.003% * 0.2687% (0.20 0.02 0.02) = 0.000% Distance limit 4.75 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 = 4.36, residual support = 40.6: * HN VAL 73 - QG2 VAL 73 2.62 +/- 0.32 99.833% * 96.2760% (0.44 4.36 40.55) = 99.999% kept HN THR 39 - QG2 VAL 62 8.46 +/- 0.40 0.107% * 0.5516% (0.55 0.02 0.02) = 0.001% HN VAL 80 - QG2 VAL 62 11.09 +/- 0.43 0.020% * 0.5311% (0.53 0.02 0.02) = 0.000% HN VAL 80 - QG2 VAL 73 11.55 +/- 0.69 0.015% * 0.5372% (0.53 0.02 0.02) = 0.000% HN LYS+ 20 - QG2 VAL 73 12.86 +/- 0.50 0.009% * 0.5578% (0.55 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 73 13.36 +/- 0.44 0.006% * 0.5578% (0.55 0.02 0.02) = 0.000% HN VAL 73 - QG2 VAL 62 13.88 +/- 0.44 0.005% * 0.4368% (0.43 0.02 0.02) = 0.000% HN LYS+ 20 - QG2 VAL 62 14.72 +/- 0.49 0.004% * 0.5516% (0.55 0.02 0.02) = 0.000% Distance limit 3.88 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 = 1.34: * O HN CYS 123 - HA VAL 122 2.31 +/- 0.10 99.994% * 85.2279% (0.35 1.00 1.34) = 100.000% kept HN ARG+ 53 - HB3 SER 49 12.24 +/- 0.61 0.005% * 0.1709% (0.04 0.02 0.02) = 0.000% HN LEU 74 - HB3 SER 49 19.12 +/- 0.56 0.000% * 0.4119% (0.09 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 122 38.33 +/- 7.78 0.000% * 3.2980% (0.69 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 122 24.90 +/- 2.22 0.000% * 0.8988% (0.19 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 122 53.05 +/-14.60 0.000% * 4.5015% (0.94 0.02 0.02) = 0.000% HN GLU- 18 - HB3 SER 49 16.67 +/- 0.47 0.001% * 0.0562% (0.01 0.02 0.02) = 0.000% HN GLU- 107 - HB3 SER 49 23.75 +/- 3.58 0.000% * 0.3018% (0.06 0.02 0.02) = 0.000% HN ARG+ 53 - HA VAL 122 45.93 +/-11.50 0.000% * 1.8672% (0.39 0.02 0.02) = 0.000% HN GLY 92 - HB3 SER 49 25.86 +/- 0.76 0.000% * 0.2023% (0.04 0.02 0.02) = 0.000% HN LYS+ 113 - HB3 SER 49 29.08 +/- 5.76 0.000% * 0.0822% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 122 62.96 +/-14.57 0.000% * 2.2107% (0.46 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 122 56.09 +/-13.06 0.000% * 0.6147% (0.13 0.02 0.02) = 0.000% HN CYS 123 - HB3 SER 49 46.36 +/-10.03 0.000% * 0.1560% (0.03 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.0398, support = 4.58, residual support = 19.1: * HN LEU 74 - QG2 VAL 73 3.60 +/- 0.06 99.365% * 66.8526% (0.04 4.58 19.05) = 99.988% kept HN GLU- 10 - QG1 VAL 47 12.01 +/- 1.30 0.095% * 2.9736% (0.41 0.02 0.02) = 0.004% HN GLU- 18 - QG1 VAL 47 12.85 +/- 0.84 0.053% * 3.3601% (0.46 0.02 0.02) = 0.003% HN LEU 74 - QG1 VAL 47 9.85 +/- 0.43 0.248% * 0.5289% (0.07 0.02 0.02) = 0.002% HN LEU 74 - QG2 VAL 62 10.55 +/- 0.39 0.162% * 0.3403% (0.05 0.02 0.02) = 0.001% HN GLU- 107 - QG1 VAL 47 17.12 +/- 1.88 0.011% * 2.0792% (0.28 0.02 0.02) = 0.000% HN LYS+ 113 - QG2 VAL 73 29.97 +/- 6.20 0.009% * 1.8913% (0.26 0.02 0.02) = 0.000% HN GLU- 18 - QG2 VAL 62 17.55 +/- 0.47 0.007% * 2.1620% (0.29 0.02 0.02) = 0.000% HN GLU- 107 - QG2 VAL 73 20.05 +/- 2.81 0.012% * 1.1472% (0.16 0.02 0.02) = 0.000% HN GLU- 107 - QG2 VAL 62 17.44 +/- 1.66 0.009% * 1.3378% (0.18 0.02 0.02) = 0.000% HN GLY 92 - QG1 VAL 47 19.31 +/- 0.88 0.004% * 2.8633% (0.39 0.02 0.02) = 0.000% HN GLU- 10 - QG2 VAL 62 18.29 +/- 0.64 0.006% * 1.9133% (0.26 0.02 0.02) = 0.000% HN GLU- 18 - QG2 VAL 73 18.50 +/- 0.42 0.005% * 1.8539% (0.25 0.02 0.02) = 0.000% HN GLU- 10 - QG2 VAL 73 19.80 +/- 1.12 0.004% * 1.6406% (0.22 0.02 0.02) = 0.000% HN LYS+ 113 - QG1 VAL 47 24.48 +/- 3.54 0.002% * 3.4280% (0.47 0.02 0.02) = 0.000% HN GLY 92 - QG2 VAL 73 21.33 +/- 0.42 0.002% * 1.5798% (0.22 0.02 0.02) = 0.000% HN LYS+ 113 - QG2 VAL 62 25.06 +/- 3.78 0.001% * 2.2057% (0.30 0.02 0.02) = 0.000% HN GLY 92 - QG2 VAL 62 23.85 +/- 0.59 0.001% * 1.8423% (0.25 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 97 (8.26, 4.06, 63.54 ppm): 32 chemical-shift based assignments, quality = 0.112, support = 4.41, residual support = 18.8: O HN SER 49 - HB2 SER 49 2.27 +/- 0.19 83.635% * 81.7534% (0.11 4.41 18.82) = 99.960% kept * O HN SER 49 - HB3 SER 49 3.17 +/- 0.30 15.714% * 0.1624% (0.05 0.02 18.82) = 0.037% HN ASN 89 - HB3 SER 85 6.29 +/- 1.58 0.612% * 0.2706% (0.08 0.02 0.02) = 0.002% HN GLY 58 - HB2 SER 49 10.51 +/- 1.61 0.015% * 0.5482% (0.17 0.02 0.02) = 0.000% HN GLY 58 - HB3 SER 49 10.74 +/- 1.71 0.013% * 0.2401% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 SER 85 11.27 +/- 0.30 0.006% * 0.3793% (0.11 0.02 0.02) = 0.000% HN GLU- 12 - HB3 SER 85 14.64 +/- 2.28 0.002% * 0.4664% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HB2 SER 49 15.03 +/- 0.49 0.001% * 0.7016% (0.21 0.02 0.02) = 0.000% HN THR 106 - HB2 SER 49 20.74 +/- 2.64 0.000% * 1.3217% (0.40 0.02 0.02) = 0.000% HN LEU 67 - HB3 SER 49 15.92 +/- 0.60 0.001% * 0.3073% (0.09 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 SER 49 18.29 +/- 0.58 0.000% * 0.7016% (0.21 0.02 0.02) = 0.000% HN GLU- 12 - HB2 SER 49 22.08 +/- 1.60 0.000% * 0.8626% (0.26 0.02 0.02) = 0.000% HN ASP- 115 - HA VAL 125 27.39 +/- 3.24 0.000% * 1.2771% (0.39 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 SER 49 18.69 +/- 0.69 0.000% * 0.3073% (0.09 0.02 0.02) = 0.000% HN THR 106 - HB3 SER 49 21.67 +/- 2.68 0.000% * 0.5788% (0.17 0.02 0.02) = 0.000% HN LEU 67 - HB3 SER 85 19.97 +/- 0.67 0.000% * 0.3793% (0.11 0.02 0.02) = 0.000% HN GLU- 12 - HB3 SER 49 21.07 +/- 1.46 0.000% * 0.3778% (0.11 0.02 0.02) = 0.000% HN ASP- 115 - HB2 SER 49 32.57 +/- 5.78 0.000% * 1.3335% (0.40 0.02 0.02) = 0.000% HN SER 49 - HB3 SER 85 21.12 +/- 0.87 0.000% * 0.2004% (0.06 0.02 0.02) = 0.000% HN ASN 89 - HB2 SER 49 25.24 +/- 1.56 0.000% * 0.5005% (0.15 0.02 0.02) = 0.000% HN ASP- 115 - HB3 SER 49 32.81 +/- 5.97 0.000% * 0.5840% (0.18 0.02 0.02) = 0.000% HN ASN 89 - HB3 SER 49 24.65 +/- 1.38 0.000% * 0.2192% (0.07 0.02 0.02) = 0.000% HN GLY 58 - HB3 SER 85 26.42 +/- 1.24 0.000% * 0.2964% (0.09 0.02 0.02) = 0.000% HN LEU 67 - HA VAL 125 56.76 +/-15.94 0.000% * 0.6719% (0.20 0.02 0.02) = 0.000% HN THR 106 - HA VAL 125 47.34 +/-10.69 0.000% * 1.2658% (0.38 0.02 0.02) = 0.000% HN THR 106 - HB3 SER 85 36.39 +/- 1.53 0.000% * 0.7145% (0.22 0.02 0.02) = 0.000% HN GLY 58 - HA VAL 125 49.35 +/-11.19 0.000% * 0.5250% (0.16 0.02 0.02) = 0.000% HN GLU- 12 - HA VAL 125 62.07 +/-15.67 0.000% * 0.8262% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA VAL 125 63.80 +/-16.31 0.000% * 0.6719% (0.20 0.02 0.02) = 0.000% HN ASP- 115 - HB3 SER 85 49.42 +/- 7.00 0.000% * 0.7209% (0.22 0.02 0.02) = 0.000% HN SER 49 - HA VAL 125 52.08 +/-11.59 0.000% * 0.3551% (0.11 0.02 0.02) = 0.000% HN ASN 89 - HA VAL 125 69.09 +/-16.01 0.000% * 0.4793% (0.14 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.68 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 = 0.0774, support = 3.7, residual support = 28.1: * HN GLU- 45 - QG2 VAL 62 3.52 +/- 0.40 83.632% * 83.7221% (0.08 3.71 28.17) = 99.756% kept HN LEU 67 - QG2 VAL 73 5.10 +/- 0.72 14.131% * 1.0540% (0.18 0.02 0.02) = 0.212% HN SER 49 - QG2 VAL 62 7.15 +/- 0.49 1.244% * 1.0956% (0.19 0.02 0.02) = 0.019% HN LEU 67 - QG2 VAL 62 8.04 +/- 0.38 0.643% * 0.9525% (0.16 0.02 0.02) = 0.009% HN GLY 58 - QG2 VAL 62 11.48 +/- 0.87 0.083% * 1.0387% (0.18 0.02 0.02) = 0.001% HN LYS+ 81 - QG2 VAL 73 13.36 +/- 0.68 0.032% * 1.0540% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 62 13.11 +/- 0.48 0.034% * 0.9525% (0.16 0.02 0.02) = 0.000% HN GLU- 45 - QG2 VAL 73 11.91 +/- 0.36 0.061% * 0.4995% (0.09 0.02 0.02) = 0.000% HN VAL 105 - QG2 VAL 62 13.68 +/- 1.10 0.033% * 0.7103% (0.12 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 73 15.91 +/- 0.50 0.011% * 1.2123% (0.21 0.02 0.02) = 0.000% HN VAL 105 - QG2 VAL 73 15.66 +/- 1.51 0.014% * 0.7860% (0.14 0.02 0.02) = 0.000% HN GLY 58 - QG2 VAL 73 16.56 +/- 1.10 0.009% * 1.1494% (0.20 0.02 0.02) = 0.000% HN THR 106 - QG2 VAL 73 17.22 +/- 2.65 0.025% * 0.3750% (0.06 0.02 0.02) = 0.000% HN THR 106 - QG2 VAL 62 14.53 +/- 1.56 0.024% * 0.3389% (0.06 0.02 0.02) = 0.000% HN VAL 94 - QG2 VAL 73 16.72 +/- 0.54 0.008% * 0.8346% (0.14 0.02 0.02) = 0.000% HN ASP- 115 - QG2 VAL 73 33.75 +/- 7.82 0.006% * 0.3030% (0.05 0.02 0.02) = 0.000% HN VAL 94 - QG2 VAL 62 20.74 +/- 0.49 0.002% * 0.7542% (0.13 0.02 0.02) = 0.000% HN GLU- 12 - QG2 VAL 73 23.81 +/- 1.56 0.001% * 0.9286% (0.16 0.02 0.02) = 0.000% HN ALA 11 - QG2 VAL 73 22.55 +/- 1.54 0.002% * 0.5914% (0.10 0.02 0.02) = 0.000% HN ALA 11 - QG2 VAL 62 21.54 +/- 0.82 0.002% * 0.5345% (0.09 0.02 0.02) = 0.000% HN GLU- 12 - QG2 VAL 62 23.29 +/- 1.16 0.001% * 0.8392% (0.14 0.02 0.02) = 0.000% HN ASP- 115 - QG2 VAL 62 28.77 +/- 4.80 0.000% * 0.2738% (0.05 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 100 (7.85, 0.96, 22.06 ppm): 6 chemical-shift based assignments, quality = 0.0577, support = 4.74, residual support = 32.8: * HN LYS+ 63 - QG2 VAL 62 3.70 +/- 0.30 99.779% * 96.8213% (0.06 4.75 32.82) = 99.999% kept HN THR 38 - QG2 VAL 62 12.07 +/- 0.43 0.093% * 0.7256% (0.10 0.02 0.02) = 0.001% HN LYS+ 63 - QG2 VAL 73 11.67 +/- 0.44 0.110% * 0.4449% (0.06 0.02 0.02) = 0.001% HN THR 38 - QG2 VAL 73 16.29 +/- 0.46 0.015% * 0.7910% (0.11 0.02 0.02) = 0.000% HD22 ASN 89 - QG2 VAL 73 25.35 +/- 1.47 0.001% * 0.6348% (0.09 0.02 0.02) = 0.000% HD22 ASN 89 - QG2 VAL 62 25.37 +/- 1.94 0.001% * 0.5823% (0.08 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 101 (7.51, 0.89, 22.14 ppm): 2 chemical-shift based assignments, quality = 0.651, support = 2.96, residual support = 5.68: * HE3 TRP 51 - QG1 VAL 47 2.54 +/- 0.31 99.996% * 99.5605% (0.65 2.96 5.68) = 100.000% kept HN ASP- 82 - QG1 VAL 47 14.42 +/- 0.42 0.004% * 0.4395% (0.42 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 102 (7.33, 0.90, 22.16 ppm): 6 chemical-shift based assignments, quality = 0.682, support = 5.49, residual support = 111.1: * HN VAL 47 - QG1 VAL 47 3.40 +/- 0.33 84.115% * 97.8144% (0.68 5.50 111.20) = 99.907% kept HZ2 TRP 51 - QG1 VAL 47 4.82 +/- 0.37 12.798% * 0.4856% (0.93 0.02 5.68) = 0.075% HZ PHE 34 - QG1 VAL 47 7.34 +/- 0.75 1.385% * 0.4856% (0.93 0.02 0.02) = 0.008% QE PHE 34 - QG1 VAL 47 7.19 +/- 0.58 1.274% * 0.4856% (0.93 0.02 0.02) = 0.008% QD PHE 34 - QG1 VAL 47 8.55 +/- 0.50 0.399% * 0.3923% (0.75 0.02 0.02) = 0.002% HN ARG+ 84 - QG1 VAL 47 13.17 +/- 0.57 0.028% * 0.3365% (0.65 0.02 0.02) = 0.000% Distance limit 4.65 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 = 0.987, residual support = 5.68: * HZ3 TRP 51 - QG1 VAL 47 1.89 +/- 0.22 99.996% * 97.9258% (0.85 0.99 5.68) = 100.000% kept QE TYR 83 - QG1 VAL 47 11.04 +/- 0.69 0.004% * 2.0742% (0.89 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 106 (4.58, 0.95, 22.15 ppm): 6 chemical-shift based assignments, quality = 0.429, support = 2.81, residual support = 21.8: * HA LYS+ 72 - QG2 VAL 73 4.01 +/- 0.06 99.374% * 97.5234% (0.43 2.81 21.76) = 99.997% kept HA LYS+ 78 - QG2 VAL 73 10.09 +/- 1.00 0.509% * 0.5056% (0.31 0.02 0.02) = 0.003% HA LYS+ 78 - QG2 VAL 62 14.00 +/- 0.36 0.056% * 0.5000% (0.31 0.02 0.02) = 0.000% HA LYS+ 72 - QG2 VAL 62 15.49 +/- 0.40 0.030% * 0.6870% (0.42 0.02 0.02) = 0.000% HA ASP- 25 - QG2 VAL 73 16.87 +/- 1.18 0.019% * 0.3942% (0.24 0.02 0.02) = 0.000% HA ASP- 25 - QG2 VAL 62 18.21 +/- 0.61 0.012% * 0.3898% (0.24 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.51, 4.09, 63.63 ppm): Eliminated by volume filter. No tentative assignment possible. 21 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA CYS 123 - HA VAL 125 6.62 +/- 0.13 38.675% * 5.8457% (0.14 0.02 0.02) = 40.912% HB THR 46 - HB2 SER 49 6.73 +/- 0.51 36.107% * 4.3809% (0.11 0.02 2.49) = 28.624% HB THR 46 - HB3 SER 49 7.29 +/- 0.48 22.479% * 6.9605% (0.17 0.02 2.49) = 28.313% HA LYS+ 55 - HB3 SER 49 12.77 +/- 0.87 0.806% * 8.0243% (0.19 0.02 0.02) = 1.171% HA LYS+ 55 - HB2 SER 49 13.12 +/- 0.91 0.678% * 5.0504% (0.12 0.02 0.02) = 0.619% HA LYS+ 32 - HB3 SER 49 13.41 +/- 0.57 0.575% * 1.2381% (0.03 0.02 0.02) = 0.129% HB THR 79 - HB3 SER 49 20.35 +/- 0.74 0.046% * 7.1964% (0.17 0.02 0.02) = 0.060% HA LYS+ 32 - HB2 SER 49 14.21 +/- 0.64 0.408% * 0.7793% (0.02 0.02 0.02) = 0.058% HB THR 79 - HB2 SER 49 19.78 +/- 0.72 0.054% * 4.5294% (0.11 0.02 0.02) = 0.044% HA SER 77 - HB3 SER 49 23.05 +/- 0.75 0.022% * 4.5430% (0.11 0.02 0.02) = 0.018% HA ALA 103 - HB3 SER 49 20.45 +/- 0.86 0.047% * 1.7865% (0.04 0.02 0.02) = 0.015% HA SER 77 - HB2 SER 49 22.11 +/- 0.65 0.028% * 2.8593% (0.07 0.02 0.02) = 0.014% HA ALA 103 - HB2 SER 49 19.43 +/- 1.00 0.065% * 1.1244% (0.03 0.02 0.02) = 0.013% HA LYS+ 55 - HA VAL 125 50.40 +/-11.91 0.002% * 10.3253% (0.25 0.02 0.02) = 0.004% HA ALA 103 - HA VAL 125 50.76 +/-14.00 0.004% * 2.2988% (0.06 0.02 0.02) = 0.002% HB THR 46 - HA VAL 125 55.84 +/-13.23 0.001% * 8.9565% (0.22 0.02 0.02) = 0.001% HA SER 77 - HA VAL 125 63.81 +/-17.87 0.001% * 5.8457% (0.14 0.02 0.02) = 0.001% HA CYS 123 - HB3 SER 49 47.20 +/- 9.74 0.001% * 4.5430% (0.11 0.02 0.02) = 0.001% HB THR 79 - HA VAL 125 64.42 +/-16.80 0.000% * 9.2601% (0.22 0.02 0.02) = 0.001% HA CYS 123 - HB2 SER 49 47.00 +/- 9.78 0.001% * 2.8593% (0.07 0.02 0.02) = 0.000% HA LYS+ 32 - HA VAL 125 60.41 +/-13.99 0.000% * 1.5931% (0.04 0.02 0.02) = 0.000% 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 = 0.976, support = 4.4, residual support = 33.2: HA GLU- 75 - QG1 VAL 40 2.98 +/- 0.44 98.478% * 94.9946% (0.98 4.41 33.19) = 99.994% kept HA ASN 76 - QG1 VAL 40 6.25 +/- 0.29 1.279% * 0.3461% (0.78 0.02 0.02) = 0.005% HA GLU- 64 - QG1 VAL 40 10.62 +/- 0.40 0.063% * 0.4322% (0.98 0.02 0.02) = 0.000% HA ARG+ 84 - QG1 VAL 40 10.22 +/- 0.30 0.076% * 0.3461% (0.78 0.02 0.02) = 0.000% HA VAL 94 - QG1 VAL 40 12.87 +/- 0.59 0.021% * 0.3303% (0.75 0.02 0.02) = 0.000% HA PRO 59 - QG1 VAL 40 12.39 +/- 0.72 0.026% * 0.2104% (0.48 0.02 0.02) = 0.000% HA SER 85 - QG1 VAL 40 13.34 +/- 0.25 0.015% * 0.3461% (0.78 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 40 15.35 +/- 0.70 0.007% * 0.3461% (0.78 0.02 0.02) = 0.000% HB3 SER 49 - QG1 VAL 40 13.13 +/- 0.65 0.019% * 0.1013% (0.23 0.02 0.02) = 0.000% HA GLU- 56 - QG1 VAL 40 17.52 +/- 1.21 0.003% * 0.4171% (0.94 0.02 0.02) = 0.000% HA ALA 11 - QG1 VAL 40 19.62 +/- 1.04 0.002% * 0.3139% (0.71 0.02 0.02) = 0.000% HA LEU 90 - QG1 VAL 40 19.14 +/- 0.76 0.002% * 0.2104% (0.48 0.02 0.02) = 0.000% HA GLU- 10 - QG1 VAL 40 17.14 +/- 0.68 0.003% * 0.1078% (0.24 0.02 0.02) = 0.000% HA GLU- 107 - QG1 VAL 40 22.22 +/- 1.93 0.001% * 0.3610% (0.82 0.02 0.02) = 0.000% HA GLU- 54 - QG1 VAL 40 18.48 +/- 0.82 0.002% * 0.1078% (0.24 0.02 0.02) = 0.000% HA THR 106 - QG1 VAL 40 20.38 +/- 1.17 0.001% * 0.0962% (0.22 0.02 0.02) = 0.000% HA LYS+ 108 - QG1 VAL 40 23.72 +/- 1.63 0.001% * 0.1078% (0.24 0.02 0.02) = 0.000% HA ASN 119 - QG1 VAL 40 40.01 +/- 9.29 0.000% * 0.3610% (0.82 0.02 0.02) = 0.000% HA VAL 122 - QG1 VAL 40 43.65 +/-11.36 0.000% * 0.2447% (0.55 0.02 0.02) = 0.000% HB3 CYS 121 - QG1 VAL 40 42.52 +/-10.05 0.000% * 0.1334% (0.30 0.02 0.02) = 0.000% HA CYS 121 - QG1 VAL 40 42.39 +/-10.09 0.000% * 0.0855% (0.19 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.272, support = 3.63, residual support = 40.5: * O T HA VAL 73 - QG2 VAL 73 2.49 +/- 0.47 94.248% * 93.6841% (0.27 3.63 40.55) = 99.968% kept T HA VAL 65 - QG1 VAL 47 4.73 +/- 0.76 5.037% * 0.4845% (0.26 0.02 2.04) = 0.028% T HA VAL 65 - QG2 VAL 62 7.23 +/- 0.33 0.278% * 0.5624% (0.30 0.02 0.49) = 0.002% T HB3 SER 49 - QG1 VAL 47 7.15 +/- 0.15 0.266% * 0.4340% (0.23 0.02 0.02) = 0.001% T HB3 SER 49 - QG2 VAL 62 9.30 +/- 0.79 0.058% * 0.5037% (0.27 0.02 0.02) = 0.000% T HA VAL 65 - QG2 VAL 73 9.11 +/- 0.84 0.044% * 0.5159% (0.27 0.02 0.02) = 0.000% T HA VAL 73 - QG1 VAL 47 10.85 +/- 0.43 0.024% * 0.4845% (0.26 0.02 0.02) = 0.000% T HA VAL 73 - QG2 VAL 62 11.96 +/- 0.41 0.013% * 0.5624% (0.30 0.02 0.02) = 0.000% T HA VAL 105 - QG2 VAL 62 13.29 +/- 1.40 0.007% * 0.2965% (0.16 0.02 0.02) = 0.000% T HA VAL 105 - QG1 VAL 47 13.54 +/- 1.25 0.006% * 0.2555% (0.13 0.02 0.02) = 0.000% T HA VAL 105 - QG2 VAL 73 15.82 +/- 2.06 0.003% * 0.2720% (0.14 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 62 16.35 +/- 1.87 0.002% * 0.2965% (0.16 0.02 0.02) = 0.000% HA ASP- 82 - QG2 VAL 73 14.37 +/- 0.59 0.005% * 0.1151% (0.06 0.02 0.02) = 0.000% HB THR 106 - QG1 VAL 47 16.77 +/- 1.31 0.002% * 0.2555% (0.13 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 73 18.78 +/- 3.04 0.001% * 0.2720% (0.14 0.02 0.02) = 0.000% T HB3 SER 49 - QG2 VAL 73 18.37 +/- 0.66 0.001% * 0.4621% (0.24 0.02 0.02) = 0.000% HA ASP- 82 - QG1 VAL 47 16.28 +/- 0.46 0.002% * 0.1081% (0.06 0.02 0.02) = 0.000% HA ASP- 82 - QG2 VAL 62 16.96 +/- 0.39 0.002% * 0.1255% (0.07 0.02 0.02) = 0.000% T HA VAL 87 - QG1 VAL 47 21.48 +/- 0.91 0.000% * 0.0961% (0.05 0.02 0.02) = 0.000% T HA VAL 87 - QG2 VAL 73 23.18 +/- 0.51 0.000% * 0.1023% (0.05 0.02 0.02) = 0.000% T HA VAL 87 - QG2 VAL 62 23.76 +/- 0.66 0.000% * 0.1115% (0.06 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 116 (3.85, 0.96, 22.05 ppm): 22 chemical-shift based assignments, quality = 0.0732, support = 3.58, residual support = 28.2: * HA GLU- 45 - QG2 VAL 62 2.78 +/- 0.41 99.867% * 88.4585% (0.07 3.58 28.17) = 99.999% kept HB3 SER 77 - QG2 VAL 73 9.68 +/- 1.29 0.092% * 0.8456% (0.13 0.02 0.02) = 0.001% HA GLU- 45 - QG2 VAL 73 13.10 +/- 0.47 0.012% * 0.5386% (0.08 0.02 0.02) = 0.000% HB3 SER 77 - QG2 VAL 62 14.58 +/- 0.37 0.007% * 0.7757% (0.11 0.02 0.02) = 0.000% HB3 SER 27 - QG2 VAL 73 17.10 +/- 1.10 0.003% * 0.5821% (0.09 0.02 0.02) = 0.000% T HB3 SER 27 - QG2 VAL 62 16.93 +/- 1.30 0.003% * 0.5340% (0.08 0.02 0.02) = 0.000% HD3 PRO 35 - QG2 VAL 62 14.01 +/- 0.53 0.008% * 0.1778% (0.03 0.02 0.02) = 0.000% HB2 SER 85 - QG2 VAL 73 19.24 +/- 0.43 0.001% * 0.8860% (0.13 0.02 0.02) = 0.000% T HB2 SER 85 - QG2 VAL 62 20.38 +/- 0.65 0.001% * 0.8128% (0.12 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 VAL 73 37.18 +/-10.07 0.001% * 0.8860% (0.13 0.02 0.02) = 0.000% HA2 GLY 114 - QG2 VAL 73 32.70 +/- 6.93 0.000% * 0.8456% (0.13 0.02 0.02) = 0.000% HD3 PRO 35 - QG2 VAL 73 18.73 +/- 0.31 0.001% * 0.1938% (0.03 0.02 0.02) = 0.000% HD3 PRO 116 - QG2 VAL 73 34.59 +/- 8.65 0.002% * 0.1497% (0.02 0.02 0.02) = 0.000% HB3 SER 88 - QG2 VAL 73 25.00 +/- 1.07 0.000% * 0.9242% (0.14 0.02 0.02) = 0.000% HB3 SER 88 - QG2 VAL 62 24.45 +/- 1.45 0.000% * 0.8478% (0.13 0.02 0.02) = 0.000% HA2 GLY 92 - QG2 VAL 73 21.33 +/- 0.57 0.001% * 0.2759% (0.04 0.02 0.02) = 0.000% HA2 GLY 114 - QG2 VAL 62 27.68 +/- 4.44 0.000% * 0.7757% (0.11 0.02 0.02) = 0.000% HD2 PRO 116 - QG2 VAL 73 34.61 +/- 8.39 0.001% * 0.1497% (0.02 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 VAL 62 32.17 +/- 6.82 0.000% * 0.8128% (0.12 0.02 0.02) = 0.000% HA2 GLY 92 - QG2 VAL 62 24.98 +/- 0.49 0.000% * 0.2531% (0.04 0.02 0.02) = 0.000% HD3 PRO 116 - QG2 VAL 62 29.62 +/- 5.54 0.000% * 0.1374% (0.02 0.02 0.02) = 0.000% HD2 PRO 116 - QG2 VAL 62 29.58 +/- 5.25 0.000% * 0.1374% (0.02 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 119 (3.72, -0.04, 22.26 ppm): 5 chemical-shift based assignments, quality = 0.7, support = 4.0, residual support = 54.4: * T HB3 SER 69 - QD1 LEU 74 2.28 +/- 0.55 99.865% * 98.9996% (0.70 4.00 54.38) = 100.000% kept HA LYS+ 81 - QD1 LEU 74 9.06 +/- 0.36 0.069% * 0.3154% (0.45 0.02 0.02) = 0.000% HA LEU 43 - QD1 LEU 74 9.12 +/- 0.25 0.063% * 0.2905% (0.41 0.02 0.02) = 0.000% HB2 TRP 51 - QD1 LEU 74 15.74 +/- 0.32 0.002% * 0.2664% (0.38 0.02 0.02) = 0.000% HD3 PRO 104 - QD1 LEU 74 17.81 +/- 1.05 0.001% * 0.1282% (0.18 0.02 0.02) = 0.000% Distance limit 4.80 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 = 0.183, support = 3.44, residual support = 50.5: * O T HA VAL 62 - QG2 VAL 62 2.54 +/- 0.15 98.906% * 94.8352% (0.18 3.44 50.49) = 99.996% kept HA1 GLY 71 - QG2 VAL 73 6.32 +/- 0.73 0.573% * 0.3238% (0.11 0.02 0.02) = 0.002% HA ILE 48 - QG2 VAL 62 6.70 +/- 0.37 0.322% * 0.3481% (0.12 0.02 13.05) = 0.001% T HA VAL 40 - QG2 VAL 62 7.99 +/- 0.39 0.110% * 0.5816% (0.19 0.02 0.02) = 0.001% T HA VAL 40 - QG2 VAL 73 9.47 +/- 0.26 0.039% * 0.6293% (0.21 0.02 0.02) = 0.000% T HA VAL 62 - QG2 VAL 73 10.49 +/- 0.45 0.023% * 0.5966% (0.20 0.02 0.02) = 0.000% T HA VAL 80 - QG2 VAL 73 11.51 +/- 0.52 0.013% * 0.6141% (0.20 0.02 0.02) = 0.000% T HA VAL 80 - QG2 VAL 62 12.41 +/- 0.38 0.008% * 0.5676% (0.19 0.02 0.02) = 0.000% HA ILE 48 - QG2 VAL 73 14.27 +/- 0.73 0.004% * 0.3766% (0.12 0.02 0.02) = 0.000% HA1 GLY 71 - QG2 VAL 62 16.76 +/- 0.41 0.001% * 0.2993% (0.10 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 62 17.64 +/- 0.53 0.001% * 0.3977% (0.13 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 73 21.65 +/- 0.59 0.000% * 0.4303% (0.14 0.02 0.02) = 0.000% Distance limit 3.98 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 = 60.7: * O T HA VAL 40 - QG1 VAL 40 2.53 +/- 0.23 98.986% * 98.2069% (0.98 4.00 60.72) = 99.995% kept HA VAL 80 - QG1 VAL 40 5.86 +/- 0.37 0.783% * 0.4835% (0.96 0.02 0.02) = 0.004% T HA VAL 62 - QG1 VAL 40 7.28 +/- 0.51 0.190% * 0.4184% (0.84 0.02 0.02) = 0.001% HA1 GLY 71 - QG1 VAL 40 10.45 +/- 0.52 0.020% * 0.2836% (0.57 0.02 0.02) = 0.000% T HA ILE 48 - QG1 VAL 40 10.59 +/- 0.59 0.019% * 0.2438% (0.49 0.02 0.02) = 0.000% HD3 PRO 31 - QG1 VAL 40 16.60 +/- 0.58 0.001% * 0.3638% (0.73 0.02 0.02) = 0.000% Distance limit 4.68 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 = 0.77, support = 4.26, residual support = 111.2: * O T HA VAL 47 - QG1 VAL 47 2.78 +/- 0.22 98.741% * 99.7622% (0.77 4.26 111.20) = 99.999% kept HB3 TRP 51 - QG1 VAL 47 5.90 +/- 0.27 1.222% * 0.0981% (0.16 0.02 5.68) = 0.001% HB3 ASP- 25 - QG1 VAL 47 10.43 +/- 0.71 0.037% * 0.1397% (0.23 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.27, support = 0.0195, residual support = 0.0195: HB3 ASN 76 - QG2 VAL 73 6.05 +/- 1.30 97.691% * 17.1871% (0.28 0.02 0.02) = 97.458% kept HB3 ASN 76 - QG2 VAL 62 13.17 +/- 0.49 1.379% * 19.4512% (0.31 0.02 0.02) = 1.557% HB3 ASN 76 - QG1 VAL 47 14.78 +/- 0.58 0.692% * 22.8707% (0.37 0.02 0.02) = 0.918% HB3 ASN 89 - QG1 VAL 47 20.43 +/- 2.41 0.115% * 3.5288% (0.06 0.02 0.02) = 0.024% HB3 ASN 119 - QG2 VAL 73 41.23 +/-10.46 0.033% * 9.0425% (0.15 0.02 0.02) = 0.017% HB3 ASN 119 - QG1 VAL 47 35.48 +/- 7.01 0.012% * 12.0328% (0.19 0.02 0.02) = 0.008% HB3 ASN 89 - QG2 VAL 62 24.45 +/- 1.71 0.034% * 3.0012% (0.05 0.02 0.02) = 0.006% HB3 ASN 119 - QG2 VAL 62 36.19 +/- 7.50 0.010% * 10.2337% (0.17 0.02 0.02) = 0.006% HB3 ASN 89 - QG2 VAL 73 24.55 +/- 1.31 0.033% * 2.6519% (0.04 0.02 0.02) = 0.005% Distance limit 4.89 A violated in 15 structures by 1.33 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 = 60.7: O HB VAL 40 - QG1 VAL 40 2.12 +/- 0.01 99.948% * 98.5769% (0.94 4.00 60.72) = 100.000% kept HG3 GLU- 45 - QG1 VAL 40 7.75 +/- 0.28 0.043% * 0.1956% (0.37 0.02 0.02) = 0.000% HG3 PRO 35 - QG1 VAL 40 13.07 +/- 0.21 0.002% * 0.4520% (0.87 0.02 0.02) = 0.000% HB3 PRO 59 - QG1 VAL 40 10.60 +/- 0.74 0.007% * 0.1031% (0.20 0.02 0.02) = 0.000% HG3 MET 118 - QG1 VAL 40 38.57 +/- 8.87 0.000% * 0.4520% (0.87 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 40 28.87 +/- 4.53 0.000% * 0.2205% (0.42 0.02 0.02) = 0.000% Distance limit 4.11 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 = 3.37, residual support = 28.2: * HG3 GLU- 45 - QG2 VAL 62 3.09 +/- 0.30 99.215% * 98.0838% (0.12 3.37 28.17) = 99.999% kept HB VAL 40 - QG2 VAL 73 8.04 +/- 0.54 0.390% * 0.1466% (0.03 0.02 0.02) = 0.001% HB VAL 40 - QG2 VAL 62 8.09 +/- 0.44 0.360% * 0.1295% (0.03 0.02 0.02) = 0.000% HG3 GLU- 45 - QG2 VAL 73 13.53 +/- 0.44 0.016% * 0.6583% (0.14 0.02 0.02) = 0.000% HG3 PRO 35 - QG2 VAL 62 14.93 +/- 0.57 0.009% * 0.0897% (0.02 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 73 28.86 +/- 6.16 0.002% * 0.3181% (0.07 0.02 0.02) = 0.000% HG3 MET 118 - QG2 VAL 73 38.98 +/-10.58 0.005% * 0.1016% (0.02 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 62 23.89 +/- 4.15 0.001% * 0.2811% (0.06 0.02 0.02) = 0.000% HG3 PRO 35 - QG2 VAL 73 19.98 +/- 0.33 0.002% * 0.1016% (0.02 0.02 0.02) = 0.000% HG3 MET 118 - QG2 VAL 62 34.11 +/- 6.88 0.000% * 0.0897% (0.02 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.23, 4.28, 63.44 ppm): 28 chemical-shift based assignments, quality = 0.0614, support = 0.0181, residual support = 19.4: T HB2 GLU- 50 - HB3 SER 49 5.16 +/- 0.38 92.057% * 0.6336% (0.07 0.02 21.40) = 90.725% kept T HB3 GLU- 45 - HB3 SER 49 8.64 +/- 0.96 4.928% * 0.6075% (0.06 0.02 0.02) = 4.655% HG3 MET 126 - HA VAL 122 14.89 +/- 0.89 0.194% * 5.2376% (0.56 0.02 0.02) = 1.579% HA1 GLY 58 - HB3 SER 49 10.80 +/- 1.31 1.508% * 0.5509% (0.06 0.02 0.02) = 1.292% HB2 PRO 52 - HB3 SER 49 11.39 +/- 0.47 0.865% * 0.7569% (0.08 0.02 0.02) = 1.018% HG2 PRO 112 - HA VAL 122 26.53 +/- 3.58 0.013% * 8.6300% (0.92 0.02 0.02) = 0.173% HG3 MET 97 - HB3 SER 49 16.38 +/- 0.99 0.097% * 0.5509% (0.06 0.02 0.02) = 0.083% T HG3 GLU- 10 - HB3 SER 49 17.78 +/- 2.29 0.098% * 0.5211% (0.06 0.02 0.02) = 0.079% HG3 GLU- 18 - HB3 SER 49 17.91 +/- 0.68 0.055% * 0.6804% (0.07 0.02 0.02) = 0.058% HG3 GLN 102 - HA VAL 122 46.66 +/-13.39 0.004% * 8.3337% (0.89 0.02 0.02) = 0.057% T HG3 GLU- 109 - HB3 SER 49 24.10 +/- 5.22 0.036% * 0.7569% (0.08 0.02 0.02) = 0.043% HG3 GLU- 109 - HA VAL 122 34.67 +/- 5.33 0.003% * 8.6162% (0.92 0.02 0.02) = 0.035% HG3 GLN 16 - HB3 SER 49 18.99 +/- 1.01 0.040% * 0.5509% (0.06 0.02 0.02) = 0.035% HG3 GLN 102 - HB3 SER 49 19.98 +/- 1.03 0.029% * 0.7321% (0.08 0.02 0.02) = 0.034% HA1 GLY 58 - HA VAL 122 42.60 +/-10.40 0.003% * 6.2705% (0.67 0.02 0.02) = 0.026% T HB2 PRO 52 - HA VAL 122 47.36 +/-11.84 0.002% * 8.6162% (0.92 0.02 0.02) = 0.022% HB3 ASN 15 - HB3 SER 49 20.71 +/- 1.71 0.027% * 0.3991% (0.04 0.02 0.02) = 0.017% HG2 PRO 112 - HB3 SER 49 28.22 +/- 5.84 0.009% * 0.7581% (0.08 0.02 0.02) = 0.011% HG3 MET 97 - HA VAL 122 53.01 +/-13.96 0.001% * 6.2705% (0.67 0.02 0.02) = 0.010% HB2 GLU- 50 - HA VAL 122 47.30 +/-10.86 0.001% * 7.2128% (0.77 0.02 0.02) = 0.008% HG3 GLU- 107 - HA VAL 122 38.01 +/- 7.56 0.004% * 1.3324% (0.14 0.02 0.02) = 0.008% HB3 GLU- 45 - HA VAL 122 47.78 +/-11.41 0.001% * 6.9146% (0.74 0.02 0.02) = 0.007% HG3 GLN 16 - HA VAL 122 54.96 +/-13.84 0.001% * 6.2705% (0.67 0.02 0.02) = 0.007% HG3 GLU- 10 - HA VAL 122 53.23 +/-13.42 0.001% * 5.9317% (0.63 0.02 0.02) = 0.007% HB3 ASN 15 - HA VAL 122 56.11 +/-14.71 0.001% * 4.5432% (0.49 0.02 0.02) = 0.005% T HG3 GLU- 107 - HB3 SER 49 24.19 +/- 4.97 0.024% * 0.1171% (0.01 0.02 0.02) = 0.004% HG3 GLU- 18 - HA VAL 122 57.83 +/-13.10 0.000% * 7.7444% (0.83 0.02 0.02) = 0.003% HG3 MET 126 - HB3 SER 49 56.23 +/-11.50 0.000% * 0.4601% (0.05 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 19 structures by 0.71 A, eliminated. Peak unassigned. Peak 144 (2.04, 0.95, 22.08 ppm): 26 chemical-shift based assignments, quality = 0.0249, support = 1.8, residual support = 31.7: * O T HB VAL 62 - QG2 VAL 62 2.12 +/- 0.01 90.722% * 13.0924% (0.04 2.86 50.49) = 62.833% kept HB2 GLU- 45 - QG2 VAL 62 3.63 +/- 0.68 8.889% * 79.0290% (0.19 3.62 28.17) = 37.160% T HB3 GLU- 75 - QG2 VAL 73 6.36 +/- 0.51 0.144% * 0.3501% (0.15 0.02 0.02) = 0.003% T HB3 GLU- 64 - QG2 VAL 62 6.42 +/- 0.33 0.125% * 0.2961% (0.13 0.02 5.22) = 0.002% HG3 GLU- 64 - QG2 VAL 62 7.57 +/- 0.46 0.049% * 0.3798% (0.16 0.02 5.22) = 0.001% T HB3 GLU- 75 - QG2 VAL 62 7.40 +/- 0.39 0.054% * 0.3310% (0.14 0.02 0.02) = 0.001% HG3 GLU- 64 - QG2 VAL 73 12.13 +/- 1.06 0.003% * 0.4017% (0.17 0.02 0.02) = 0.000% T HB3 GLU- 64 - QG2 VAL 73 11.93 +/- 0.64 0.003% * 0.3132% (0.14 0.02 0.02) = 0.000% T HB VAL 62 - QG2 VAL 73 10.47 +/- 0.67 0.007% * 0.0969% (0.04 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 73 14.50 +/- 0.50 0.001% * 0.4621% (0.20 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 62 17.36 +/- 0.85 0.000% * 0.3592% (0.16 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 62 17.13 +/- 2.61 0.001% * 0.1614% (0.07 0.02 0.02) = 0.000% T HG3 PRO 86 - QG2 VAL 73 18.89 +/- 0.77 0.000% * 0.5107% (0.22 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 73 20.54 +/- 3.48 0.001% * 0.1708% (0.07 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 73 18.44 +/- 1.15 0.000% * 0.3800% (0.16 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 62 21.62 +/- 3.91 0.000% * 0.5047% (0.22 0.02 0.02) = 0.000% T HG3 PRO 86 - QG2 VAL 62 20.45 +/- 0.71 0.000% * 0.4828% (0.21 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 73 35.72 +/- 9.06 0.000% * 0.1538% (0.07 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 73 28.86 +/- 6.16 0.000% * 0.3658% (0.16 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 62 19.71 +/- 0.75 0.000% * 0.2961% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 VAL 73 26.14 +/- 3.92 0.000% * 0.5339% (0.23 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 62 19.27 +/- 0.48 0.000% * 0.2546% (0.11 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 73 21.00 +/- 1.33 0.000% * 0.3132% (0.14 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 62 23.89 +/- 4.15 0.000% * 0.3458% (0.15 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 73 21.75 +/- 0.54 0.000% * 0.2693% (0.12 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 62 30.72 +/- 6.06 0.000% * 0.1454% (0.06 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.712, support = 0.0161, residual support = 0.0161: T HB3 MET 126 - HA VAL 122 14.24 +/- 0.50 11.329% * 12.3320% (0.88 0.02 0.02) = 80.435% kept HD3 LYS+ 55 - HB3 SER 49 12.65 +/- 1.90 27.971% * 0.2973% (0.02 0.02 0.02) = 4.788% T HG2 PRO 52 - HB3 SER 49 12.02 +/- 0.35 30.611% * 0.1387% (0.01 0.02 0.02) = 2.445% HB3 MET 97 - HB3 SER 49 16.07 +/- 0.53 5.351% * 0.7493% (0.05 0.02 0.02) = 2.308% HG13 ILE 19 - HB3 SER 49 14.04 +/- 0.81 12.199% * 0.2202% (0.02 0.02 0.02) = 1.547% HB3 LYS+ 66 - HB3 SER 49 17.60 +/- 0.51 3.177% * 0.7903% (0.06 0.02 0.02) = 1.446% HB ILE 100 - HA VAL 122 48.26 +/-13.89 0.179% * 13.6290% (0.98 0.02 0.02) = 1.408% HB ILE 100 - HB3 SER 49 18.19 +/- 0.37 2.553% * 0.7851% (0.06 0.02 0.02) = 1.154% HG2 ARG+ 22 - HA VAL 122 50.49 +/-14.41 0.221% * 6.6932% (0.48 0.02 0.02) = 0.851% HB3 LYS+ 66 - HA VAL 122 48.87 +/-13.76 0.097% * 13.7202% (0.98 0.02 0.02) = 0.764% T HG3 ARG+ 84 - HB3 SER 49 19.63 +/- 1.00 1.681% * 0.7644% (0.05 0.02 0.02) = 0.740% HG2 ARG+ 22 - HB3 SER 49 18.00 +/- 0.62 2.794% * 0.3856% (0.03 0.02 0.02) = 0.620% HB3 LYS+ 81 - HB3 SER 49 19.79 +/- 0.80 1.526% * 0.6054% (0.04 0.02 0.02) = 0.532% HD3 LYS+ 55 - HA VAL 122 43.00 +/-10.17 0.137% * 5.1608% (0.37 0.02 0.02) = 0.408% HB3 MET 97 - HA VAL 122 53.24 +/-13.80 0.035% * 13.0076% (0.93 0.02 0.02) = 0.265% T HG2 PRO 52 - HA VAL 122 46.35 +/-11.93 0.096% * 2.4082% (0.17 0.02 0.02) = 0.133% T HG3 ARG+ 84 - HA VAL 122 59.22 +/-13.58 0.008% * 13.2704% (0.95 0.02 0.02) = 0.061% HB3 LYS+ 81 - HA VAL 122 58.90 +/-13.72 0.010% * 10.5087% (0.75 0.02 0.02) = 0.057% HG13 ILE 19 - HA VAL 122 54.28 +/-12.93 0.016% * 3.8232% (0.27 0.02 0.02) = 0.035% T HB3 MET 126 - HB3 SER 49 55.84 +/-11.53 0.010% * 0.7104% (0.05 0.02 0.02) = 0.004% Distance limit 4.89 A violated in 20 structures by 9.34 A, eliminated. Peak unassigned. Peak 147 (1.19, -0.03, 22.24 ppm): 6 chemical-shift based assignments, quality = 0.748, support = 6.28, residual support = 176.6: * O HB2 LEU 74 - QD1 LEU 74 3.13 +/- 0.20 96.066% * 99.4075% (0.75 6.28 176.65) = 99.996% kept HB2 LEU 67 - QD1 LEU 74 5.72 +/- 0.36 2.890% * 0.0945% (0.22 0.02 19.69) = 0.003% HB2 LEU 43 - QD1 LEU 74 6.84 +/- 0.29 0.930% * 0.1558% (0.37 0.02 0.02) = 0.002% HB3 ARG+ 22 - QD1 LEU 74 10.13 +/- 0.58 0.094% * 0.0585% (0.14 0.02 0.02) = 0.000% HG3 PRO 59 - QD1 LEU 74 13.31 +/- 0.57 0.017% * 0.0844% (0.20 0.02 0.02) = 0.000% QG2 THR 106 - QD1 LEU 74 19.53 +/- 2.12 0.003% * 0.1994% (0.47 0.02 0.02) = 0.000% Distance limit 4.40 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 = 0.908, support = 5.79, residual support = 50.6: QG2 VAL 40 - QD1 LEU 74 2.90 +/- 0.28 91.053% * 97.9507% (0.91 5.79 50.58) = 99.975% kept * QD1 LEU 67 - QD1 LEU 74 5.15 +/- 0.37 3.631% * 0.3322% (0.89 0.02 19.69) = 0.014% QG1 VAL 80 - QD1 LEU 74 5.39 +/- 0.79 3.045% * 0.2714% (0.73 0.02 0.02) = 0.009% HG12 ILE 68 - QD1 LEU 74 5.95 +/- 0.23 1.488% * 0.0755% (0.20 0.02 2.22) = 0.001% QG2 VAL 80 - QD1 LEU 74 6.64 +/- 0.49 0.674% * 0.1272% (0.34 0.02 0.02) = 0.001% QG1 VAL 47 - QD1 LEU 74 9.29 +/- 0.24 0.095% * 0.3382% (0.91 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 LEU 74 12.95 +/- 0.34 0.013% * 0.3382% (0.91 0.02 0.02) = 0.000% QG2 VAL 125 - QD1 LEU 74 43.11 +/-12.21 0.000% * 0.1519% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD1 LEU 74 40.17 +/- 9.21 0.000% * 0.3206% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 74 29.86 +/- 3.59 0.000% * 0.0942% (0.25 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 154 (0.12, 0.90, 22.11 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.63, residual support = 111.2: * O T QG2 VAL 47 - QG1 VAL 47 2.06 +/- 0.05 100.000% *100.0000% (0.98 4.63 111.20) = 100.000% kept Distance limit 3.66 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 = 4.52, residual support = 50.6: T QD1 LEU 74 - QG1 VAL 40 3.61 +/- 0.18 100.000% *100.0000% (0.88 4.52 50.58) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 157 (8.96, 0.70, 21.70 ppm): 12 chemical-shift based assignments, quality = 0.549, support = 2.63, residual support = 9.96: * HN MET 97 - QG2 THR 96 3.02 +/- 0.04 58.377% * 93.4232% (0.55 2.64 10.00) = 99.587% kept HN THR 96 - QG2 THR 96 3.78 +/- 0.05 15.072% * 0.4049% (0.31 0.02 24.16) = 0.111% HN LEU 17 - QG2 VAL 94 4.84 +/- 0.66 4.784% * 0.9374% (0.73 0.02 0.02) = 0.082% HN THR 96 - QG2 VAL 94 4.24 +/- 0.25 7.981% * 0.5414% (0.42 0.02 0.02) = 0.079% HN ARG+ 22 - QG2 THR 96 4.43 +/- 0.19 6.061% * 0.4626% (0.36 0.02 4.49) = 0.051% HN ILE 19 - QG2 VAL 94 5.14 +/- 0.60 2.864% * 0.6944% (0.54 0.02 0.02) = 0.036% HN MET 97 - QG2 VAL 94 5.50 +/- 0.41 1.726% * 0.9478% (0.74 0.02 0.02) = 0.030% HN PHE 21 - QG2 THR 96 5.57 +/- 0.30 1.577% * 0.3206% (0.25 0.02 0.02) = 0.009% HN PHE 21 - QG2 VAL 94 6.03 +/- 0.64 1.087% * 0.4287% (0.33 0.02 0.02) = 0.009% HN ARG+ 22 - QG2 VAL 94 7.81 +/- 0.53 0.208% * 0.6186% (0.48 0.02 0.02) = 0.002% HN LEU 17 - QG2 THR 96 8.32 +/- 0.57 0.146% * 0.7010% (0.54 0.02 0.02) = 0.002% HN ILE 19 - QG2 THR 96 8.61 +/- 0.48 0.117% * 0.5193% (0.40 0.02 0.02) = 0.001% Distance limit 4.18 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 = 0.0933, support = 2.47, residual support = 16.2: * HN THR 95 - QG2 THR 95 3.63 +/- 0.11 49.484% * 50.9891% (0.18 4.66 30.49) = 53.028% kept HN VAL 62 - QG2 THR 61 3.66 +/- 0.20 47.571% * 46.9722% (0.14 5.24 31.68) = 46.962% HN SER 69 - QG2 THR 95 6.70 +/- 0.36 1.341% * 0.1938% (0.16 0.02 0.02) = 0.005% HN PHE 34 - QG2 THR 95 7.05 +/- 0.60 1.058% * 0.1265% (0.10 0.02 0.02) = 0.003% HN PHE 34 - QG2 THR 79 8.34 +/- 0.45 0.371% * 0.0977% (0.08 0.02 0.02) = 0.001% HN SER 69 - QG2 THR 79 10.73 +/- 0.64 0.079% * 0.1497% (0.12 0.02 0.02) = 0.000% HN THR 95 - QG2 THR 79 11.26 +/- 0.48 0.058% * 0.1692% (0.14 0.02 0.02) = 0.000% HN SER 69 - QG2 THR 61 17.01 +/- 0.61 0.005% * 0.4144% (0.33 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 79 13.25 +/- 0.59 0.022% * 0.0648% (0.05 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 61 18.22 +/- 0.32 0.003% * 0.2705% (0.22 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 95 15.60 +/- 0.59 0.008% * 0.0838% (0.07 0.02 0.02) = 0.000% HN THR 95 - QG2 THR 61 21.18 +/- 0.43 0.001% * 0.4683% (0.38 0.02 0.02) = 0.000% Distance limit 5.22 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 = 0.824, support = 4.52, residual support = 30.1: * HN THR 95 - QG2 VAL 94 2.34 +/- 0.52 99.086% * 98.8936% (0.82 4.52 30.11) = 99.998% kept HN THR 95 - QG2 THR 96 6.31 +/- 0.13 0.579% * 0.1558% (0.29 0.02 16.77) = 0.001% HN SER 69 - QG2 THR 96 7.28 +/- 0.35 0.237% * 0.1800% (0.34 0.02 0.02) = 0.000% HN SER 69 - QG2 VAL 94 10.82 +/- 0.39 0.020% * 0.5056% (0.95 0.02 0.02) = 0.000% HN PHE 34 - QG2 VAL 94 8.71 +/- 0.62 0.058% * 0.0918% (0.17 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 96 11.98 +/- 0.47 0.016% * 0.0327% (0.06 0.02 0.02) = 0.000% HN ASN 57 - QG2 VAL 94 18.56 +/- 1.23 0.001% * 0.1037% (0.20 0.02 0.02) = 0.000% HN ASN 57 - QG2 THR 96 16.73 +/- 1.00 0.002% * 0.0369% (0.07 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 160 (8.61, 0.68, 21.70 ppm): 8 chemical-shift based assignments, quality = 0.774, support = 1.18, residual support = 2.1: * HN LYS+ 20 - QG2 VAL 94 3.84 +/- 0.51 72.776% * 97.3345% (0.78 1.18 2.10) = 99.793% kept HN LYS+ 20 - QG2 THR 96 4.87 +/- 0.49 23.729% * 0.5127% (0.24 0.02 2.69) = 0.171% HN SER 85 - QG2 VAL 94 6.50 +/- 0.50 3.145% * 0.7749% (0.36 0.02 0.02) = 0.034% HN VAL 80 - QG2 VAL 94 11.57 +/- 0.65 0.091% * 0.4086% (0.19 0.02 0.02) = 0.001% HN SER 85 - QG2 THR 96 10.84 +/- 0.46 0.147% * 0.2403% (0.11 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 94 14.36 +/- 0.67 0.025% * 0.4597% (0.22 0.02 0.02) = 0.000% HN VAL 80 - QG2 THR 96 12.29 +/- 0.46 0.068% * 0.1267% (0.06 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 96 15.12 +/- 0.35 0.019% * 0.1426% (0.07 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 1 structures by 0.01 A, kept. Peak 161 (8.27, 1.17, 21.82 ppm): 5 chemical-shift based assignments, quality = 0.479, support = 2.6, residual support = 20.6: * HN THR 106 - QG2 THR 106 3.17 +/- 0.68 99.996% * 96.4666% (0.48 2.60 20.65) = 100.000% kept HN ASP- 115 - QG2 THR 106 20.69 +/- 3.34 0.002% * 0.8636% (0.56 0.02 0.02) = 0.000% HN ASP- 28 - QG2 THR 106 23.03 +/- 2.33 0.001% * 0.9251% (0.60 0.02 0.02) = 0.000% HN ASN 89 - QG2 THR 106 36.53 +/- 2.54 0.000% * 1.4429% (0.93 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 106 35.99 +/- 2.11 0.000% * 0.3019% (0.19 0.02 0.02) = 0.000% Distance limit 5.07 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 = 7.19, residual support = 195.2: * HN LEU 43 - QD1 LEU 43 3.35 +/- 0.77 99.895% * 99.6908% (0.95 7.19 195.23) = 100.000% kept HN SER 27 - QD1 LEU 43 12.04 +/- 0.82 0.104% * 0.0630% (0.22 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 43 27.82 +/- 2.67 0.001% * 0.0630% (0.22 0.02 0.02) = 0.000% HN MET 126 - QD1 LEU 43 49.96 +/-12.28 0.000% * 0.1831% (0.63 0.02 0.02) = 0.000% Distance limit 5.13 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 = 0.646, support = 4.92, residual support = 32.1: * HN THR 46 - QG2 THR 46 2.90 +/- 0.41 99.915% * 98.3550% (0.65 4.92 32.07) = 100.000% kept HN LYS+ 55 - QG2 THR 46 11.63 +/- 0.29 0.032% * 0.4951% (0.80 0.02 0.02) = 0.000% HN LYS+ 63 - QG2 THR 46 10.76 +/- 0.55 0.044% * 0.1083% (0.17 0.02 0.02) = 0.000% HN ALA 93 - QG2 THR 46 16.42 +/- 0.47 0.004% * 0.6169% (1.00 0.02 0.02) = 0.000% HN VAL 87 - QG2 THR 46 16.08 +/- 0.76 0.005% * 0.4247% (0.69 0.02 0.02) = 0.000% Distance limit 5.11 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 = 4.49, residual support = 25.1: * HN THR 61 - QG2 THR 61 2.69 +/- 0.48 99.995% * 99.7551% (0.32 4.49 25.11) = 100.000% kept HN THR 61 - QG2 THR 79 16.35 +/- 0.52 0.003% * 0.1565% (0.11 0.02 0.02) = 0.000% HN THR 61 - QG2 THR 95 17.19 +/- 0.55 0.002% * 0.0884% (0.06 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.369, support = 5.29, residual support = 27.4: * HN VAL 47 - QG2 THR 46 2.17 +/- 0.35 53.027% * 96.4074% (0.37 5.33 27.59) = 99.222% kept QE PHE 34 - QG2 THR 46 2.36 +/- 0.51 36.256% * 0.8640% (0.89 0.02 0.02) = 0.608% HZ PHE 34 - QG2 THR 46 2.98 +/- 0.54 9.532% * 0.8640% (0.89 0.02 0.02) = 0.160% QD PHE 34 - QG2 THR 46 3.93 +/- 0.29 1.174% * 0.4319% (0.44 0.02 0.02) = 0.010% HZ2 TRP 51 - QG2 THR 46 9.51 +/- 0.36 0.006% * 0.8640% (0.89 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 THR 46 9.93 +/- 0.48 0.004% * 0.3286% (0.34 0.02 0.02) = 0.000% HE22 GLN 102 - QG2 THR 46 13.65 +/- 0.97 0.001% * 0.2402% (0.25 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.343, support = 2.05, residual support = 5.69: QD PHE 34 - QD1 LEU 43 2.75 +/- 0.47 53.413% * 44.4366% (0.59 3.56 9.86) = 57.684% kept * QE PHE 34 - QD1 LEU 43 2.97 +/- 0.40 31.984% * 54.2743% (0.96 2.69 9.86) = 42.188% HZ PHE 34 - QD1 LEU 43 3.71 +/- 0.50 11.171% * 0.4040% (0.96 0.02 9.86) = 0.110% HN VAL 47 - QD1 LEU 43 4.60 +/- 0.30 3.098% * 0.2169% (0.52 0.02 0.34) = 0.016% HN ARG+ 84 - QD1 LEU 43 6.64 +/- 0.37 0.318% * 0.2006% (0.48 0.02 0.02) = 0.002% HZ2 TRP 51 - QD1 LEU 43 11.27 +/- 0.58 0.014% * 0.4040% (0.96 0.02 0.02) = 0.000% HE22 GLN 102 - QD1 LEU 43 14.29 +/- 0.85 0.003% * 0.0636% (0.15 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.87 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 = 2.4, residual support = 4.18: * QE PHE 21 - QG2 THR 46 3.71 +/- 0.24 99.492% * 99.1472% (0.86 2.40 4.18) = 99.996% kept QD TYR 83 - QG2 THR 46 9.12 +/- 0.61 0.508% * 0.8528% (0.89 0.02 0.02) = 0.004% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 168 (7.04, -0.10, 21.91 ppm): 2 chemical-shift based assignments, quality = 0.97, support = 3.86, residual support = 28.8: * QE PHE 21 - QD1 LEU 43 2.97 +/- 0.73 94.498% * 99.6865% (0.97 3.86 28.78) = 99.982% kept QD TYR 83 - QD1 LEU 43 6.09 +/- 0.67 5.502% * 0.3135% (0.59 0.02 0.02) = 0.018% Distance limit 5.16 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 = 0.666, support = 3.86, residual support = 28.8: * HZ PHE 21 - QD1 LEU 43 2.42 +/- 0.66 97.883% * 98.8613% (0.67 3.86 28.78) = 99.991% kept QD PHE 21 - QD1 LEU 43 4.83 +/- 0.68 2.113% * 0.4218% (0.55 0.02 28.78) = 0.009% HD22 ASN 15 - QD1 LEU 43 15.55 +/- 1.81 0.004% * 0.1475% (0.19 0.02 0.02) = 0.000% HD21 ASN 119 - QD1 LEU 43 40.33 +/- 7.59 0.000% * 0.5694% (0.74 0.02 0.02) = 0.000% Distance limit 4.69 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 = 0.4, support = 3.13, residual support = 24.1: * O HA THR 96 - QG2 THR 96 2.29 +/- 0.06 91.259% * 97.1606% (0.40 3.13 24.16) = 99.947% kept HA THR 96 - QG2 VAL 94 3.98 +/- 0.27 3.602% * 1.0077% (0.65 0.02 0.02) = 0.041% HA GLU- 18 - QG2 VAL 94 4.04 +/- 0.58 5.112% * 0.2113% (0.14 0.02 0.02) = 0.012% HA GLU- 18 - QG2 THR 96 9.13 +/- 0.49 0.025% * 0.1303% (0.08 0.02 0.02) = 0.000% HB THR 39 - QG2 VAL 94 14.93 +/- 0.61 0.001% * 0.2387% (0.15 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 96 14.97 +/- 0.21 0.001% * 0.1472% (0.09 0.02 0.02) = 0.000% HA ASP- 115 - QG2 THR 96 35.88 +/- 7.37 0.000% * 0.4212% (0.27 0.02 0.02) = 0.000% HA ASP- 115 - QG2 VAL 94 38.01 +/- 7.02 0.000% * 0.6830% (0.44 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.729, support = 0.0178, residual support = 0.0178: HA LEU 23 - QG2 THR 106 17.65 +/- 2.51 80.295% * 36.8188% (0.82 0.02 0.02) = 89.059% kept HB THR 39 - QG2 THR 106 24.40 +/- 1.95 13.564% * 16.5437% (0.37 0.02 0.02) = 6.760% HA ASN 15 - QG2 THR 106 31.24 +/- 2.30 2.646% * 28.5156% (0.63 0.02 0.02) = 2.273% HA GLU- 18 - QG2 THR 106 29.79 +/- 2.13 3.495% * 18.1219% (0.40 0.02 0.02) = 1.908% Distance limit 4.81 A violated in 20 structures by 12.83 A, eliminated. Peak unassigned. Peak 172 (4.72, 1.11, 21.83 ppm): 18 chemical-shift based assignments, quality = 0.239, support = 2.95, residual support = 22.8: HA THR 39 - QG2 THR 79 1.88 +/- 0.14 84.258% * 94.0862% (0.24 2.96 22.84) = 99.924% kept * O HA THR 61 - QG2 THR 61 2.59 +/- 0.33 15.592% * 0.3837% (0.14 0.02 25.11) = 0.075% HA LYS+ 20 - QG2 THR 95 5.65 +/- 0.35 0.123% * 0.1960% (0.07 0.02 6.48) = 0.000% HA THR 39 - QG2 THR 95 8.26 +/- 0.36 0.012% * 0.1641% (0.06 0.02 0.02) = 0.000% HA VAL 99 - QG2 THR 95 9.02 +/- 0.13 0.007% * 0.1034% (0.04 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 THR 79 13.14 +/- 0.28 0.001% * 0.7601% (0.29 0.02 0.02) = 0.000% HA VAL 99 - QG2 THR 79 13.15 +/- 0.39 0.001% * 0.4008% (0.15 0.02 0.02) = 0.000% HA VAL 99 - QG2 THR 61 12.61 +/- 0.53 0.001% * 0.2939% (0.11 0.02 0.02) = 0.000% HA GLN 16 - QG2 THR 95 10.35 +/- 0.46 0.003% * 0.0737% (0.03 0.02 0.02) = 0.000% HA2 GLY 30 - QG2 THR 95 11.95 +/- 0.46 0.001% * 0.1762% (0.07 0.02 0.02) = 0.000% HA THR 61 - QG2 THR 79 14.75 +/- 0.47 0.000% * 0.5233% (0.20 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 61 15.05 +/- 0.36 0.000% * 0.4666% (0.18 0.02 0.02) = 0.000% HA2 GLY 30 - QG2 THR 79 16.56 +/- 0.62 0.000% * 0.6832% (0.26 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 THR 61 18.40 +/- 0.36 0.000% * 0.5573% (0.21 0.02 0.02) = 0.000% HA2 GLY 30 - QG2 THR 61 18.42 +/- 0.84 0.000% * 0.5010% (0.19 0.02 0.02) = 0.000% HA GLN 16 - QG2 THR 79 17.14 +/- 0.42 0.000% * 0.2859% (0.11 0.02 0.02) = 0.000% HA THR 61 - QG2 THR 95 16.33 +/- 0.52 0.000% * 0.1349% (0.05 0.02 0.02) = 0.000% HA GLN 16 - QG2 THR 61 21.78 +/- 0.68 0.000% * 0.2096% (0.08 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.02 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 = 3.25, residual support = 32.1: * O HB THR 46 - QG2 THR 46 2.17 +/- 0.01 99.979% * 98.4325% (0.99 3.25 32.07) = 100.000% kept HA LYS+ 55 - QG2 THR 46 11.95 +/- 0.89 0.004% * 0.5074% (0.83 0.02 0.02) = 0.000% HB THR 79 - QG2 THR 46 11.47 +/- 0.36 0.005% * 0.3439% (0.56 0.02 0.02) = 0.000% HA LEU 17 - QG2 THR 46 9.99 +/- 0.34 0.011% * 0.0937% (0.15 0.02 0.02) = 0.000% HA SER 77 - QG2 THR 46 14.23 +/- 0.48 0.001% * 0.1515% (0.25 0.02 0.02) = 0.000% HA ALA 103 - QG2 THR 46 16.65 +/- 1.14 0.001% * 0.3196% (0.52 0.02 0.02) = 0.000% HA CYS 123 - QG2 THR 46 42.43 +/- 9.88 0.000% * 0.1515% (0.25 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.296, support = 3.89, residual support = 25.1: * O T HB THR 61 - QG2 THR 61 2.15 +/- 0.01 96.581% * 94.1528% (0.30 3.89 25.11) = 99.984% kept HA LYS+ 60 - QG2 THR 61 3.96 +/- 0.37 2.862% * 0.4474% (0.27 0.02 21.26) = 0.014% T HA ALA 37 - QG2 THR 79 5.26 +/- 0.39 0.524% * 0.2743% (0.17 0.02 0.02) = 0.002% HA TRP 51 - QG2 THR 61 12.07 +/- 0.39 0.003% * 0.4584% (0.28 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 61 10.61 +/- 0.87 0.008% * 0.0748% (0.05 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 95 12.11 +/- 0.42 0.003% * 0.1129% (0.07 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 95 12.41 +/- 0.56 0.003% * 0.1177% (0.07 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 12.70 +/- 0.41 0.002% * 0.1333% (0.08 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 13.11 +/- 0.42 0.002% * 0.1360% (0.08 0.02 0.02) = 0.000% T HB THR 61 - QG2 THR 79 15.25 +/- 0.67 0.001% * 0.3276% (0.20 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 95 12.19 +/- 0.29 0.003% * 0.0798% (0.05 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 95 12.14 +/- 1.20 0.004% * 0.0632% (0.04 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 79 16.11 +/- 0.23 0.001% * 0.3106% (0.19 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 79 14.45 +/- 0.85 0.001% * 0.1472% (0.09 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 61 18.30 +/- 1.97 0.000% * 0.4677% (0.29 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 61 18.24 +/- 0.40 0.000% * 0.4048% (0.25 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 79 17.90 +/- 0.36 0.000% * 0.3031% (0.19 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 61 19.01 +/- 0.57 0.000% * 0.3880% (0.24 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 79 17.28 +/- 0.67 0.000% * 0.1859% (0.11 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 79 19.21 +/- 0.39 0.000% * 0.2629% (0.16 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 79 19.95 +/- 0.93 0.000% * 0.3169% (0.19 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 17.57 +/- 0.57 0.000% * 0.1406% (0.09 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 95 18.06 +/- 0.42 0.000% * 0.1301% (0.08 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 79 21.17 +/- 1.27 0.000% * 0.0507% (0.03 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 26.88 +/- 1.31 0.000% * 0.2173% (0.13 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 18.72 +/- 0.93 0.000% * 0.0217% (0.01 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 61 29.84 +/- 0.48 0.000% * 0.2744% (0.17 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 184 (4.31, 1.17, 21.82 ppm): 6 chemical-shift based assignments, quality = 0.305, support = 2.43, residual support = 20.6: * O T HA THR 106 - QG2 THR 106 2.48 +/- 0.08 100.000% * 92.3658% (0.30 2.43 20.65) = 100.000% kept T HA ILE 29 - QG2 THR 106 22.92 +/- 2.04 0.000% * 2.4129% (0.97 0.02 0.02) = 0.000% HA CYS 121 - QG2 THR 106 31.57 +/- 5.68 0.000% * 0.8397% (0.34 0.02 0.02) = 0.000% HA ALA 93 - QG2 THR 106 32.73 +/- 2.63 0.000% * 2.4399% (0.98 0.02 0.02) = 0.000% HA ASP- 36 - QG2 THR 106 29.38 +/- 1.84 0.000% * 1.3937% (0.56 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 THR 106 32.01 +/- 5.43 0.000% * 0.5481% (0.22 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.17, 1.17, 21.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 2.28, residual support = 20.6: * O T HB THR 106 - QG2 THR 106 2.16 +/- 0.01 97.127% * 96.1766% (0.90 2.28 20.65) = 99.974% kept HA VAL 105 - QG2 THR 106 4.61 +/- 1.01 2.870% * 0.8420% (0.90 0.02 1.72) = 0.026% HA VAL 65 - QG2 THR 106 13.86 +/- 1.64 0.002% * 0.6624% (0.71 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 106 20.12 +/- 2.84 0.000% * 0.7304% (0.78 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 106 20.16 +/- 1.93 0.000% * 0.8691% (0.93 0.02 0.02) = 0.000% HA VAL 87 - QG2 THR 106 37.52 +/- 2.11 0.000% * 0.5164% (0.55 0.02 0.02) = 0.000% HB2 SER 88 - QG2 THR 106 37.85 +/- 2.67 0.000% * 0.2031% (0.22 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.991, support = 3.08, residual support = 32.1: * O T HA THR 46 - QG2 THR 46 3.02 +/- 0.20 97.814% * 97.4775% (0.99 3.08 32.07) = 99.988% kept HB3 SER 49 - QG2 THR 46 5.80 +/- 0.50 2.105% * 0.5413% (0.85 0.02 2.49) = 0.012% HA LYS+ 63 - QG2 THR 46 11.85 +/- 0.63 0.033% * 0.5298% (0.83 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 THR 46 11.96 +/- 0.27 0.027% * 0.3087% (0.48 0.02 0.02) = 0.000% HA THR 24 - QG2 THR 46 13.87 +/- 0.33 0.011% * 0.3087% (0.48 0.02 0.02) = 0.000% HA ALA 70 - QG2 THR 46 15.42 +/- 0.42 0.006% * 0.5502% (0.86 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 THR 46 16.89 +/- 0.50 0.004% * 0.1255% (0.20 0.02 0.02) = 0.000% HA LYS+ 110 - QG2 THR 46 24.80 +/- 3.02 0.000% * 0.1582% (0.25 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.517, support = 2.4, residual support = 24.2: * O T HB THR 96 - QG2 THR 96 2.14 +/- 0.01 99.395% * 96.4258% (0.52 2.40 24.16) = 99.994% kept T HB THR 96 - QG2 VAL 94 5.10 +/- 0.33 0.596% * 0.9940% (0.64 0.02 0.02) = 0.006% T HA LEU 74 - QG2 THR 96 10.80 +/- 0.31 0.006% * 0.4257% (0.27 0.02 0.02) = 0.000% HA LEU 74 - QG2 VAL 94 13.09 +/- 0.53 0.002% * 0.5277% (0.34 0.02 0.02) = 0.000% HB2 SER 77 - QG2 THR 96 16.03 +/- 0.51 0.001% * 0.3938% (0.25 0.02 0.02) = 0.000% HB2 SER 77 - QG2 VAL 94 17.45 +/- 0.53 0.000% * 0.4882% (0.31 0.02 0.02) = 0.000% HA1 GLY 114 - QG2 THR 96 34.84 +/- 6.15 0.000% * 0.3326% (0.21 0.02 0.02) = 0.000% HA1 GLY 114 - QG2 VAL 94 37.05 +/- 5.83 0.000% * 0.4123% (0.27 0.02 0.02) = 0.000% Distance limit 4.10 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 = 195.2: * T HA LEU 43 - QD1 LEU 43 2.15 +/- 0.17 99.959% * 99.6286% (0.94 5.27 195.23) = 100.000% kept HB3 SER 69 - QD1 LEU 43 8.32 +/- 0.50 0.041% * 0.0871% (0.22 0.02 0.02) = 0.000% HD3 PRO 104 - QD1 LEU 43 18.67 +/- 1.21 0.000% * 0.2842% (0.71 0.02 0.02) = 0.000% Distance limit 4.09 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 = 5.63, residual support = 195.2: * O T HB3 LEU 43 - QD1 LEU 43 2.61 +/- 0.39 98.919% * 97.4394% (0.99 5.63 195.23) = 99.998% kept HG2 GLU- 45 - QD1 LEU 43 7.04 +/- 1.01 0.769% * 0.1826% (0.52 0.02 0.02) = 0.001% HB3 GLU- 75 - QD1 LEU 43 8.37 +/- 0.56 0.180% * 0.3339% (0.95 0.02 0.02) = 0.001% HB VAL 65 - QD1 LEU 43 9.17 +/- 0.68 0.085% * 0.2521% (0.72 0.02 0.02) = 0.000% HB2 ASP- 28 - QD1 LEU 43 10.08 +/- 0.87 0.041% * 0.0866% (0.25 0.02 0.02) = 0.000% HB VAL 87 - QD1 LEU 43 15.54 +/- 0.73 0.003% * 0.3284% (0.94 0.02 0.02) = 0.000% HB2 GLU- 56 - QD1 LEU 43 16.26 +/- 1.25 0.002% * 0.3204% (0.91 0.02 0.02) = 0.000% HB VAL 105 - QD1 LEU 43 19.58 +/- 1.77 0.001% * 0.2521% (0.72 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 43 29.10 +/- 4.03 0.000% * 0.2979% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD1 LEU 43 27.54 +/- 3.43 0.000% * 0.1071% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 LEU 43 28.41 +/- 3.99 0.000% * 0.0866% (0.25 0.02 0.02) = 0.000% HB2 MET 118 - QD1 LEU 43 37.74 +/- 7.48 0.000% * 0.1826% (0.52 0.02 0.02) = 0.000% HB VAL 125 - QD1 LEU 43 49.05 +/-12.23 0.000% * 0.1303% (0.37 0.02 0.02) = 0.000% Distance limit 5.04 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 = 195.2: * O T HG LEU 43 - QD1 LEU 43 2.10 +/- 0.02 99.508% * 97.0029% (0.81 5.27 195.23) = 99.999% kept HD3 LYS+ 32 - QD1 LEU 43 5.62 +/- 0.66 0.349% * 0.2671% (0.59 0.02 0.02) = 0.001% HB3 LYS+ 32 - QD1 LEU 43 6.64 +/- 0.46 0.109% * 0.0771% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 43 10.65 +/- 1.03 0.008% * 0.4364% (0.96 0.02 0.02) = 0.000% HG LEU 23 - QD1 LEU 43 10.07 +/- 0.72 0.009% * 0.3197% (0.70 0.02 0.02) = 0.000% HB ILE 68 - QD1 LEU 43 10.99 +/- 0.47 0.005% * 0.3678% (0.81 0.02 0.02) = 0.000% HG12 ILE 101 - QD1 LEU 43 11.82 +/- 0.41 0.003% * 0.3526% (0.78 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 43 12.09 +/- 0.82 0.003% * 0.3365% (0.74 0.02 0.02) = 0.000% HG2 ARG+ 22 - QD1 LEU 43 11.30 +/- 0.98 0.005% * 0.0771% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 43 27.98 +/- 3.31 0.000% * 0.3949% (0.87 0.02 0.02) = 0.000% HB VAL 122 - QD1 LEU 43 43.94 +/- 9.87 0.000% * 0.3678% (0.81 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.928, support = 1.74, residual support = 7.82: * QG2 THR 38 - QD1 LEU 43 2.68 +/- 0.58 97.421% * 90.7056% (0.93 1.74 7.82) = 99.980% kept HG LEU 67 - QD1 LEU 43 6.09 +/- 0.51 1.827% * 0.6254% (0.56 0.02 0.02) = 0.013% HD3 LYS+ 44 - QD1 LEU 43 8.03 +/- 0.52 0.257% * 1.1047% (0.98 0.02 20.92) = 0.003% QB ALA 37 - QD1 LEU 43 7.43 +/- 0.52 0.278% * 0.8442% (0.75 0.02 0.02) = 0.003% HG3 ARG+ 22 - QD1 LEU 43 12.19 +/- 0.81 0.030% * 0.9227% (0.82 0.02 0.02) = 0.000% QB ALA 93 - QD1 LEU 43 10.96 +/- 0.53 0.043% * 0.5812% (0.52 0.02 0.02) = 0.000% QB ALA 91 - QD1 LEU 43 12.15 +/- 0.53 0.021% * 1.0828% (0.96 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD1 LEU 43 10.36 +/- 0.98 0.092% * 0.2459% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD1 LEU 43 14.49 +/- 1.14 0.010% * 0.9227% (0.82 0.02 0.02) = 0.000% HG13 ILE 100 - QD1 LEU 43 12.99 +/- 0.56 0.016% * 0.5812% (0.52 0.02 0.02) = 0.000% HG LEU 90 - QD1 LEU 43 16.50 +/- 1.60 0.005% * 0.5812% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD1 LEU 43 30.26 +/- 4.68 0.000% * 0.9582% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD1 LEU 43 30.39 +/- 3.92 0.000% * 0.8442% (0.75 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.907, support = 5.31, residual support = 195.2: * O T HB2 LEU 43 - QD1 LEU 43 2.97 +/- 0.36 98.114% * 98.7430% (0.91 5.31 195.23) = 99.996% kept QB ALA 33 - QD1 LEU 43 6.72 +/- 0.32 0.905% * 0.2442% (0.60 0.02 0.02) = 0.002% T HB2 LEU 74 - QD1 LEU 43 7.41 +/- 0.37 0.474% * 0.2118% (0.52 0.02 0.02) = 0.001% HG3 PRO 59 - QD1 LEU 43 9.84 +/- 0.54 0.097% * 0.4026% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 32 - QD1 LEU 43 7.75 +/- 0.58 0.408% * 0.0621% (0.15 0.02 0.02) = 0.000% QG2 THR 106 - QD1 LEU 43 19.32 +/- 1.46 0.002% * 0.3363% (0.82 0.02 0.02) = 0.000% Distance limit 4.40 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 = 0.955, support = 0.0199, residual support = 0.0199: QG1 VAL 99 - QG2 THR 106 14.22 +/- 1.86 96.926% * 81.6578% (0.96 0.02 0.02) = 99.293% kept HG3 LYS+ 20 - QG2 THR 106 25.53 +/- 2.44 3.074% * 18.3422% (0.22 0.02 0.02) = 0.707% Distance limit 2.73 A violated in 20 structures by 11.49 A, eliminated. Peak unassigned. Peak 260 (0.92, -0.11, 21.79 ppm): 13 chemical-shift based assignments, quality = 0.136, support = 1.94, residual support = 8.06: QG1 VAL 80 - QD1 LEU 43 2.70 +/- 0.57 75.529% * 29.3711% (0.20 2.88 11.96) = 67.334% kept QG2 VAL 80 - QD1 LEU 43 3.56 +/- 0.47 16.396% * 65.3838% (0.75 1.73 11.96) = 32.539% QD1 LEU 67 - QD1 LEU 43 5.09 +/- 0.52 3.640% * 0.5946% (0.59 0.02 0.02) = 0.066% * QG2 VAL 40 - QD1 LEU 43 4.99 +/- 0.53 2.072% * 0.4636% (0.46 0.02 28.64) = 0.029% QG1 VAL 47 - QD1 LEU 43 5.95 +/- 0.54 1.465% * 0.5297% (0.53 0.02 0.34) = 0.024% QD1 LEU 17 - QD1 LEU 43 6.72 +/- 0.68 0.677% * 0.3671% (0.36 0.02 0.02) = 0.008% QG2 VAL 62 - QD1 LEU 43 7.70 +/- 0.44 0.171% * 0.1263% (0.13 0.02 0.02) = 0.001% HG12 ILE 68 - QD1 LEU 43 11.01 +/- 0.35 0.025% * 0.6257% (0.62 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 LEU 43 11.71 +/- 0.58 0.019% * 0.4636% (0.46 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 LEU 43 15.15 +/- 1.61 0.004% * 0.3366% (0.33 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 LEU 43 16.48 +/- 1.68 0.003% * 0.3985% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 43 27.82 +/- 3.49 0.000% * 0.6839% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD1 LEU 43 37.20 +/- 7.34 0.000% * 0.6556% (0.65 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 266 (0.70, -0.10, 21.87 ppm): 10 chemical-shift based assignments, quality = 0.598, support = 0.0138, residual support = 0.0138: QD1 ILE 19 - QD1 LEU 43 3.83 +/- 0.71 65.735% * 11.4093% (0.86 0.02 0.02) = 69.150% kept HG12 ILE 19 - QD1 LEU 43 4.54 +/- 0.75 27.067% * 10.0519% (0.76 0.02 0.02) = 25.086% QG1 VAL 65 - QD1 LEU 43 7.35 +/- 0.45 1.869% * 12.6936% (0.96 0.02 0.02) = 2.188% QG2 ILE 48 - QD1 LEU 43 8.72 +/- 0.22 0.673% * 12.7484% (0.97 0.02 0.02) = 0.791% HG LEU 74 - QD1 LEU 43 7.57 +/- 0.97 1.897% * 4.4866% (0.34 0.02 0.02) = 0.785% QG2 VAL 94 - QD1 LEU 43 8.38 +/- 0.68 0.798% * 10.5321% (0.80 0.02 0.02) = 0.775% QG2 THR 96 - QD1 LEU 43 9.04 +/- 0.68 0.442% * 10.9863% (0.83 0.02 0.02) = 0.448% QG1 VAL 62 - QD1 LEU 43 8.66 +/- 0.88 1.137% * 3.6570% (0.28 0.02 0.02) = 0.383% QG2 ILE 68 - QD1 LEU 43 10.05 +/- 0.35 0.279% * 10.5321% (0.80 0.02 0.02) = 0.271% QG2 ILE 101 - QD1 LEU 43 11.81 +/- 0.36 0.104% * 12.9026% (0.98 0.02 0.02) = 0.124% Distance limit 4.62 A violated in 3 structures by 0.05 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 272 (0.48, -0.11, 21.89 ppm): 2 chemical-shift based assignments, quality = 0.952, support = 5.31, residual support = 195.2: * O T QD2 LEU 43 - QD1 LEU 43 2.05 +/- 0.06 99.780% * 99.8671% (0.95 5.31 195.23) = 100.000% kept T QD2 LEU 74 - QD1 LEU 43 5.98 +/- 0.73 0.220% * 0.1329% (0.34 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.933, support = 4.74, residual support = 16.8: * HN THR 96 - QG2 THR 95 3.00 +/- 0.19 76.790% * 97.9184% (0.93 4.75 16.77) = 99.918% kept HN MET 97 - QG2 THR 95 3.82 +/- 0.16 19.012% * 0.2766% (0.63 0.02 1.13) = 0.070% HN ILE 19 - QG2 THR 95 5.37 +/- 0.50 2.780% * 0.1189% (0.27 0.02 25.19) = 0.004% HN PHE 21 - QG2 THR 95 6.64 +/- 0.35 0.755% * 0.3835% (0.87 0.02 0.02) = 0.004% HN ARG+ 22 - QG2 THR 95 7.19 +/- 0.34 0.455% * 0.4238% (0.96 0.02 0.02) = 0.003% HN LEU 17 - QG2 THR 95 8.28 +/- 0.43 0.197% * 0.3571% (0.81 0.02 0.02) = 0.001% HN ARG+ 22 - QG2 THR 61 16.22 +/- 0.46 0.003% * 0.1121% (0.25 0.02 0.02) = 0.000% HN PHE 21 - QG2 THR 61 17.04 +/- 0.36 0.002% * 0.1014% (0.23 0.02 0.02) = 0.000% HN MET 97 - QG2 THR 61 17.57 +/- 0.47 0.002% * 0.0732% (0.17 0.02 0.02) = 0.000% HN THR 96 - QG2 THR 61 20.59 +/- 0.55 0.001% * 0.1091% (0.25 0.02 0.02) = 0.000% HN LEU 17 - QG2 THR 61 20.57 +/- 0.36 0.001% * 0.0945% (0.21 0.02 0.02) = 0.000% HN ILE 19 - QG2 THR 61 18.82 +/- 0.34 0.001% * 0.0314% (0.07 0.02 0.02) = 0.000% Distance limit 4.53 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 = 0.278, support = 5.22, residual support = 30.1: * HN THR 95 - QG1 VAL 94 3.89 +/- 0.17 98.871% * 97.1159% (0.28 5.22 30.11) = 99.991% kept HN LYS+ 32 - QG1 VAL 94 8.46 +/- 0.75 1.045% * 0.8112% (0.61 0.02 0.02) = 0.009% HN SER 69 - QG1 VAL 94 13.02 +/- 0.47 0.076% * 0.5996% (0.45 0.02 0.02) = 0.000% HN ASN 57 - QG1 VAL 94 20.55 +/- 1.23 0.005% * 0.9712% (0.73 0.02 0.02) = 0.000% HN LYS+ 60 - QG1 VAL 94 21.77 +/- 0.65 0.003% * 0.5020% (0.38 0.02 0.02) = 0.000% Distance limit 4.98 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 = 0.603, support = 3.73, residual support = 24.9: * HN THR 39 - QG2 THR 38 2.23 +/- 0.15 98.231% * 96.1024% (0.60 3.73 24.90) = 99.991% kept HN VAL 80 - QG2 THR 38 4.59 +/- 0.37 1.714% * 0.4848% (0.57 0.02 1.22) = 0.009% HN LYS+ 20 - QG2 THR 38 9.65 +/- 0.36 0.016% * 0.7346% (0.86 0.02 0.02) = 0.000% HN THR 39 - HD3 LYS+ 44 9.75 +/- 0.93 0.020% * 0.5674% (0.66 0.02 0.02) = 0.000% HN VAL 80 - HD3 LYS+ 44 10.76 +/- 0.88 0.010% * 0.5343% (0.63 0.02 0.02) = 0.000% HN VAL 73 - HD3 LYS+ 44 11.41 +/- 0.87 0.006% * 0.4021% (0.47 0.02 0.02) = 0.000% HN LYS+ 20 - HD3 LYS+ 44 14.36 +/- 0.83 0.001% * 0.8096% (0.95 0.02 0.02) = 0.000% HN VAL 73 - QG2 THR 38 14.38 +/- 0.18 0.001% * 0.3648% (0.43 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 286 (8.47, 4.18, 62.80 ppm): 30 chemical-shift based assignments, quality = 0.518, support = 4.92, residual support = 19.1: * O HN LEU 74 - HA VAL 73 2.24 +/- 0.02 99.715% * 90.5504% (0.52 4.92 19.05) = 99.999% kept HN GLU- 107 - HA VAL 105 6.11 +/- 0.18 0.249% * 0.2902% (0.41 0.02 0.02) = 0.001% HN GLY 92 - HA VAL 87 9.78 +/- 0.54 0.016% * 0.2777% (0.39 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 65 10.09 +/- 0.28 0.012% * 0.3351% (0.47 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 87 12.52 +/- 1.26 0.004% * 0.1629% (0.23 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 65 17.18 +/- 1.10 0.001% * 0.5867% (0.83 0.02 0.02) = 0.000% HN GLU- 10 - HB3 SER 49 15.47 +/- 1.21 0.001% * 0.2039% (0.29 0.02 0.02) = 0.000% HN GLU- 18 - HB3 SER 49 16.67 +/- 0.47 0.001% * 0.3075% (0.43 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 73 19.63 +/- 0.36 0.000% * 0.3677% (0.52 0.02 0.02) = 0.000% HN LEU 74 - HB3 SER 49 19.12 +/- 0.56 0.000% * 0.3075% (0.43 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 73 25.11 +/- 2.89 0.000% * 0.6438% (0.91 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 105 20.62 +/- 3.34 0.000% * 0.2011% (0.28 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 65 20.12 +/- 0.32 0.000% * 0.3351% (0.47 0.02 0.02) = 0.000% HN GLU- 107 - HB3 SER 49 23.75 +/- 3.58 0.000% * 0.5384% (0.76 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 65 19.40 +/- 1.28 0.000% * 0.2222% (0.31 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 73 22.97 +/- 0.47 0.000% * 0.6269% (0.88 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 87 18.50 +/- 2.31 0.000% * 0.1080% (0.15 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 73 36.43 +/- 6.93 0.000% * 0.4462% (0.63 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 105 20.18 +/- 1.66 0.000% * 0.1658% (0.23 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 73 21.34 +/- 1.20 0.000% * 0.2438% (0.34 0.02 0.02) = 0.000% HN GLY 92 - HB3 SER 49 25.86 +/- 0.76 0.000% * 0.5242% (0.74 0.02 0.02) = 0.000% HN LYS+ 113 - HB3 SER 49 29.08 +/- 5.76 0.000% * 0.3731% (0.53 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 65 26.82 +/- 0.33 0.000% * 0.5712% (0.80 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 65 28.27 +/- 4.14 0.000% * 0.4066% (0.57 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 87 24.06 +/- 0.38 0.000% * 0.1629% (0.23 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 105 29.40 +/- 1.98 0.000% * 0.1099% (0.15 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 105 31.21 +/- 1.06 0.000% * 0.1658% (0.23 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 105 38.04 +/- 0.86 0.000% * 0.2826% (0.40 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 87 45.19 +/- 2.50 0.000% * 0.2852% (0.40 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 87 51.71 +/- 6.01 0.000% * 0.1976% (0.28 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.194, support = 2.57, residual support = 10.3: * O HN VAL 105 - HA PRO 104 2.28 +/- 0.16 98.527% * 73.0429% (0.19 2.57 10.33) = 99.985% kept HN VAL 94 - HA THR 95 4.91 +/- 0.06 1.064% * 0.7580% (0.26 0.02 30.11) = 0.011% HN THR 106 - HA PRO 104 6.00 +/- 0.31 0.320% * 0.6161% (0.21 0.02 0.02) = 0.003% HN ASP- 115 - HA PRO 112 8.61 +/- 1.01 0.054% * 0.4024% (0.14 0.02 0.02) = 0.000% HN GLY 58 - HA PRO 104 11.91 +/- 2.56 0.013% * 1.2658% (0.43 0.02 0.02) = 0.000% HN LYS+ 81 - HA THR 95 10.82 +/- 0.47 0.009% * 1.5264% (0.52 0.02 0.02) = 0.000% HN LEU 67 - HA THR 95 13.92 +/- 0.38 0.002% * 1.5264% (0.52 0.02 0.02) = 0.000% HN GLU- 12 - HA THR 95 16.23 +/- 2.15 0.002% * 1.4375% (0.49 0.02 0.02) = 0.000% HN ALA 11 - HA THR 95 15.41 +/- 2.22 0.004% * 0.4806% (0.16 0.02 0.02) = 0.000% HN LEU 67 - HA PRO 104 15.28 +/- 0.46 0.001% * 1.2407% (0.42 0.02 0.02) = 0.000% HN SER 49 - HA PRO 104 17.71 +/- 1.54 0.001% * 1.2216% (0.42 0.02 0.02) = 0.000% HN SER 49 - HA THR 95 19.29 +/- 0.44 0.000% * 1.5029% (0.51 0.02 0.02) = 0.000% HN THR 106 - HA PRO 112 18.25 +/- 2.87 0.001% * 0.4765% (0.16 0.02 0.02) = 0.000% HN GLY 58 - HA PRO 112 23.43 +/- 5.19 0.000% * 0.9789% (0.33 0.02 0.02) = 0.000% HN GLU- 45 - HA THR 95 16.79 +/- 0.51 0.001% * 0.3883% (0.13 0.02 0.02) = 0.000% HN VAL 105 - HA PRO 112 19.59 +/- 3.05 0.000% * 0.4389% (0.15 0.02 0.02) = 0.000% HN GLY 58 - HA THR 95 22.55 +/- 0.94 0.000% * 1.5573% (0.53 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 104 18.10 +/- 0.82 0.000% * 0.3156% (0.11 0.02 0.02) = 0.000% HN SER 49 - HA PRO 112 28.03 +/- 5.13 0.000% * 0.9447% (0.32 0.02 0.02) = 0.000% HN ASP- 115 - HA PRO 104 27.35 +/- 5.33 0.000% * 0.5204% (0.18 0.02 0.02) = 0.000% HN LEU 67 - HA PRO 112 31.94 +/- 4.97 0.000% * 0.9595% (0.33 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 104 28.26 +/- 0.72 0.000% * 1.2407% (0.42 0.02 0.02) = 0.000% HN VAL 105 - HA THR 95 28.48 +/- 0.95 0.000% * 0.6982% (0.24 0.02 0.02) = 0.000% HN THR 106 - HA THR 95 30.94 +/- 1.87 0.000% * 0.7580% (0.26 0.02 0.02) = 0.000% HN GLU- 12 - HA PRO 104 32.69 +/- 1.94 0.000% * 1.1685% (0.40 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 104 31.39 +/- 0.89 0.000% * 0.6161% (0.21 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 112 31.13 +/- 4.45 0.000% * 0.2441% (0.08 0.02 0.02) = 0.000% HN ALA 11 - HA PRO 104 30.83 +/- 2.58 0.000% * 0.3907% (0.13 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 112 41.70 +/- 5.15 0.000% * 0.9595% (0.33 0.02 0.02) = 0.000% HN ASP- 115 - HA THR 95 46.06 +/- 7.91 0.000% * 0.6402% (0.22 0.02 0.02) = 0.000% HN GLU- 12 - HA PRO 112 41.92 +/- 6.25 0.000% * 0.9037% (0.31 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 112 44.66 +/- 6.37 0.000% * 0.4765% (0.16 0.02 0.02) = 0.000% HN ALA 11 - HA PRO 112 40.35 +/- 6.16 0.000% * 0.3021% (0.10 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 288 (8.18, 3.81, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (8.22, 0.82, 21.52 ppm): 10 chemical-shift based assignments, quality = 0.994, support = 4.72, residual support = 76.5: * HN VAL 94 - QG1 VAL 94 2.68 +/- 0.34 95.193% * 97.8137% (0.99 4.73 76.48) = 99.981% kept HN ALA 11 - QG1 VAL 94 9.07 +/- 2.30 4.290% * 0.3916% (0.94 0.02 0.02) = 0.018% HN GLU- 12 - QG1 VAL 94 9.12 +/- 2.01 0.441% * 0.1151% (0.28 0.02 0.02) = 0.001% HN ALA 33 - QG1 VAL 94 10.06 +/- 0.83 0.056% * 0.1151% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 94 12.63 +/- 0.59 0.013% * 0.1554% (0.37 0.02 0.02) = 0.000% HN GLU- 45 - QG1 VAL 94 17.27 +/- 0.59 0.002% * 0.3713% (0.89 0.02 0.02) = 0.000% HN LEU 67 - QG1 VAL 94 16.09 +/- 0.36 0.003% * 0.1554% (0.37 0.02 0.02) = 0.000% HN SER 49 - QG1 VAL 94 17.85 +/- 0.55 0.001% * 0.2678% (0.64 0.02 0.02) = 0.000% HN GLY 58 - QG1 VAL 94 20.38 +/- 1.02 0.001% * 0.2015% (0.48 0.02 0.02) = 0.000% HN VAL 105 - QG1 VAL 94 26.86 +/- 1.04 0.000% * 0.4131% (0.99 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 290 (8.08, 0.81, 21.29 ppm): 12 chemical-shift based assignments, quality = 0.0184, support = 1.9, residual support = 5.6: * HN ASN 15 - QG2 VAL 13 3.63 +/- 0.13 98.210% * 43.7625% (0.02 1.90 5.61) = 99.903% kept HN ASN 15 - QG1 VAL 94 7.93 +/- 1.22 1.771% * 2.2640% (0.09 0.02 0.02) = 0.093% HN GLU- 75 - QG1 VAL 94 15.68 +/- 0.49 0.016% * 10.5607% (0.42 0.02 0.02) = 0.004% HN GLU- 75 - QG2 VAL 13 22.92 +/- 1.71 0.002% * 2.1478% (0.09 0.02 0.02) = 0.000% HN LYS+ 110 - QG1 VAL 94 33.88 +/- 3.29 0.000% * 11.0406% (0.44 0.02 0.02) = 0.000% HN CYS 121 - QG1 VAL 94 46.95 +/-10.71 0.000% * 11.0406% (0.44 0.02 0.02) = 0.000% HN VAL 122 - QG1 VAL 94 49.06 +/-11.33 0.000% * 8.3073% (0.33 0.02 0.02) = 0.000% HN MET 118 - QG1 VAL 94 43.43 +/- 9.30 0.000% * 3.9024% (0.16 0.02 0.02) = 0.000% HN CYS 121 - QG2 VAL 13 45.64 +/-10.81 0.000% * 2.2454% (0.09 0.02 0.02) = 0.000% HN LYS+ 110 - QG2 VAL 13 34.61 +/- 4.03 0.000% * 2.2454% (0.09 0.02 0.02) = 0.000% HN MET 118 - QG2 VAL 13 42.26 +/- 9.77 0.000% * 0.7937% (0.03 0.02 0.02) = 0.000% HN VAL 122 - QG2 VAL 13 47.75 +/-11.27 0.000% * 1.6895% (0.07 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. 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 = 0.639, support = 1.5, residual support = 5.8: * QD PHE 34 - QG2 THR 38 2.41 +/- 0.47 93.639% * 84.8639% (0.64 1.50 5.81) = 99.881% kept QE PHE 34 - QG2 THR 38 4.01 +/- 0.36 4.727% * 1.5601% (0.88 0.02 5.81) = 0.093% HZ PHE 34 - QG2 THR 38 5.65 +/- 0.21 0.777% * 1.5601% (0.88 0.02 5.81) = 0.015% HN VAL 47 - QG2 THR 38 6.60 +/- 0.21 0.405% * 1.0092% (0.57 0.02 0.02) = 0.005% HN ARG+ 84 - QG2 THR 38 7.22 +/- 0.52 0.265% * 0.9462% (0.53 0.02 0.02) = 0.003% HN VAL 47 - HD3 LYS+ 44 7.77 +/- 0.26 0.137% * 1.1043% (0.62 0.02 19.26) = 0.002% QE PHE 34 - HD3 LYS+ 44 11.25 +/- 0.64 0.015% * 1.7071% (0.96 0.02 0.02) = 0.000% QD PHE 34 - HD3 LYS+ 44 11.60 +/- 0.57 0.013% * 1.2396% (0.70 0.02 0.02) = 0.000% HZ2 TRP 51 - HD3 LYS+ 44 12.44 +/- 0.94 0.008% * 1.7071% (0.96 0.02 0.02) = 0.000% HZ PHE 34 - HD3 LYS+ 44 12.77 +/- 0.63 0.007% * 1.7071% (0.96 0.02 0.02) = 0.000% HZ2 TRP 51 - QG2 THR 38 14.17 +/- 0.22 0.004% * 1.5601% (0.88 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 LYS+ 44 15.24 +/- 0.77 0.003% * 1.0354% (0.58 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.589, support = 4.41, residual support = 22.8: * HA ILE 68 - HA VAL 73 2.29 +/- 0.25 99.633% * 93.2474% (0.59 4.41 22.80) = 99.998% kept HA SER 69 - HA VAL 73 6.28 +/- 0.20 0.254% * 0.5489% (0.76 0.02 5.31) = 0.002% HA MET 97 - HA VAL 73 7.59 +/- 0.41 0.081% * 0.3135% (0.44 0.02 0.02) = 0.000% HA ILE 68 - HA VAL 65 10.18 +/- 0.12 0.016% * 0.5266% (0.73 0.02 0.02) = 0.000% HA SER 69 - HA VAL 65 13.04 +/- 0.15 0.004% * 0.6829% (0.95 0.02 0.02) = 0.000% HA MET 97 - HA VAL 65 11.98 +/- 0.34 0.006% * 0.3901% (0.54 0.02 0.02) = 0.000% HA PRO 31 - HB3 SER 49 14.35 +/- 0.37 0.002% * 0.4062% (0.57 0.02 0.02) = 0.000% HA PRO 31 - HA VAL 87 16.15 +/- 1.46 0.001% * 0.1649% (0.23 0.02 0.02) = 0.000% HA PRO 31 - HA VAL 65 19.86 +/- 0.29 0.000% * 0.5755% (0.80 0.02 0.02) = 0.000% HA MET 97 - HB3 SER 49 18.23 +/- 0.40 0.000% * 0.2753% (0.38 0.02 0.02) = 0.000% HA ILE 68 - HB3 SER 49 19.63 +/- 0.48 0.000% * 0.3716% (0.52 0.02 0.02) = 0.000% HA SER 69 - HB3 SER 49 20.51 +/- 0.48 0.000% * 0.4820% (0.67 0.02 0.02) = 0.000% HA ILE 68 - HA VAL 105 20.35 +/- 1.62 0.000% * 0.2649% (0.37 0.02 0.02) = 0.000% HA PRO 31 - HA VAL 73 21.59 +/- 0.34 0.000% * 0.4625% (0.64 0.02 0.02) = 0.000% HA SER 69 - HA VAL 105 23.66 +/- 1.44 0.000% * 0.3436% (0.48 0.02 0.02) = 0.000% HA SER 69 - HA VAL 87 21.18 +/- 0.52 0.000% * 0.1957% (0.27 0.02 0.02) = 0.000% HA MET 97 - HA VAL 87 20.34 +/- 0.38 0.000% * 0.1118% (0.16 0.02 0.02) = 0.000% HA MET 97 - HA VAL 105 23.08 +/- 1.16 0.000% * 0.1963% (0.27 0.02 0.02) = 0.000% HA ILE 68 - HA VAL 87 24.09 +/- 0.40 0.000% * 0.1509% (0.21 0.02 0.02) = 0.000% HA PRO 31 - HA VAL 105 30.24 +/- 1.46 0.000% * 0.2895% (0.40 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.79, 0.83, 21.45 ppm): 4 chemical-shift based assignments, quality = 0.147, support = 0.0159, residual support = 0.0159: HA GLU- 18 - QG1 VAL 94 3.83 +/- 0.73 94.564% * 10.7787% (0.18 0.02 0.02) = 79.466% kept HA ASN 15 - QG1 VAL 94 7.48 +/- 1.23 5.343% * 48.8466% (0.84 0.02 0.02) = 20.347% HA LEU 23 - QG1 VAL 94 14.11 +/- 0.49 0.071% * 30.8361% (0.53 0.02 0.02) = 0.170% HB THR 39 - QG1 VAL 94 16.43 +/- 0.52 0.022% * 9.5386% (0.16 0.02 0.02) = 0.017% Distance limit 5.05 A violated in 1 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 295 (4.28, 0.82, 21.51 ppm): 19 chemical-shift based assignments, quality = 0.918, support = 4.22, residual support = 76.5: * O HA VAL 94 - QG1 VAL 94 2.40 +/- 0.26 98.667% * 94.8375% (0.92 4.22 76.48) = 99.995% kept HA LEU 90 - QG1 VAL 94 6.13 +/- 0.57 0.409% * 0.4855% (0.99 0.02 0.02) = 0.002% HA ARG+ 84 - QG1 VAL 94 6.69 +/- 0.62 0.237% * 0.4363% (0.89 0.02 0.02) = 0.001% HA SER 85 - QG1 VAL 94 6.74 +/- 0.56 0.236% * 0.4363% (0.89 0.02 0.02) = 0.001% HA ALA 11 - QG1 VAL 94 9.61 +/- 2.35 0.428% * 0.0751% (0.15 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 94 14.61 +/- 0.74 0.003% * 0.4363% (0.89 0.02 0.02) = 0.000% HA ASP- 36 - QG1 VAL 94 13.23 +/- 0.67 0.004% * 0.2755% (0.56 0.02 0.02) = 0.000% HA ILE 29 - QG1 VAL 94 10.83 +/- 0.52 0.014% * 0.0751% (0.15 0.02 0.02) = 0.000% HA GLU- 75 - QG1 VAL 94 17.14 +/- 0.50 0.001% * 0.2368% (0.48 0.02 0.02) = 0.000% HA GLU- 56 - QG1 VAL 94 20.26 +/- 1.40 0.000% * 0.3342% (0.68 0.02 0.02) = 0.000% HA GLU- 64 - QG1 VAL 94 22.12 +/- 0.35 0.000% * 0.2560% (0.52 0.02 0.02) = 0.000% HA ASN 76 - QG1 VAL 94 19.46 +/- 0.53 0.000% * 0.0963% (0.20 0.02 0.02) = 0.000% HB3 SER 49 - QG1 VAL 94 18.43 +/- 0.63 0.001% * 0.0719% (0.15 0.02 0.02) = 0.000% HA THR 106 - QG1 VAL 94 29.95 +/- 1.50 0.000% * 0.4064% (0.83 0.02 0.02) = 0.000% HA VAL 122 - QG1 VAL 94 49.32 +/-12.08 0.000% * 0.4855% (0.99 0.02 0.02) = 0.000% HB3 CYS 121 - QG1 VAL 94 47.91 +/-10.84 0.000% * 0.4491% (0.92 0.02 0.02) = 0.000% HA GLU- 107 - QG1 VAL 94 31.51 +/- 2.19 0.000% * 0.1083% (0.22 0.02 0.02) = 0.000% HA CYS 121 - QG1 VAL 94 47.99 +/-10.85 0.000% * 0.3896% (0.80 0.02 0.02) = 0.000% HA ASN 119 - QG1 VAL 94 45.70 +/- 9.89 0.000% * 0.1083% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.182, support = 1.95, residual support = 13.3: * O T HA THR 38 - QG2 THR 38 2.56 +/- 0.16 27.236% * 72.1925% (0.34 3.63 24.85) = 53.695% kept O T HB THR 38 - QG2 THR 38 2.16 +/- 0.01 72.732% * 23.3132% (0.14 2.85 24.85) = 46.305% HB THR 95 - QG2 THR 38 9.13 +/- 0.54 0.014% * 0.2361% (0.20 0.02 0.02) = 0.000% HB3 SER 85 - QG2 THR 38 11.41 +/- 0.58 0.003% * 0.6004% (0.51 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 38 10.01 +/- 0.61 0.008% * 0.2184% (0.19 0.02 0.02) = 0.000% T HA THR 38 - HD3 LYS+ 44 11.89 +/- 0.93 0.003% * 0.4312% (0.37 0.02 0.02) = 0.000% T HB THR 38 - HD3 LYS+ 44 12.78 +/- 0.85 0.002% * 0.1773% (0.15 0.02 0.02) = 0.000% HB3 SER 49 - HD3 LYS+ 44 13.77 +/- 0.69 0.001% * 0.2366% (0.20 0.02 0.02) = 0.000% HB THR 95 - HD3 LYS+ 44 15.33 +/- 0.83 0.001% * 0.2558% (0.22 0.02 0.02) = 0.000% HA VAL 13 - QG2 THR 38 19.93 +/- 1.06 0.000% * 0.8104% (0.69 0.02 0.02) = 0.000% HB3 SER 85 - HD3 LYS+ 44 21.10 +/- 1.02 0.000% * 0.6504% (0.55 0.02 0.02) = 0.000% HA VAL 13 - HD3 LYS+ 44 28.86 +/- 1.11 0.000% * 0.8779% (0.75 0.02 0.02) = 0.000% Distance limit 4.28 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 = 2.86, residual support = 30.5: * O T HB THR 95 - QG2 THR 95 2.17 +/- 0.01 99.983% * 98.1495% (0.96 2.86 30.49) = 100.000% kept HA THR 38 - QG2 THR 95 10.66 +/- 0.57 0.008% * 0.6076% (0.85 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 95 10.49 +/- 0.10 0.008% * 0.4811% (0.68 0.02 0.02) = 0.000% HA VAL 13 - QG2 THR 95 15.98 +/- 1.33 0.001% * 0.3409% (0.48 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 61 14.69 +/- 0.38 0.001% * 0.1208% (0.17 0.02 0.02) = 0.000% T HB THR 95 - QG2 THR 61 19.75 +/- 0.50 0.000% * 0.1365% (0.19 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 61 27.94 +/- 0.52 0.000% * 0.0957% (0.13 0.02 0.02) = 0.000% HA VAL 13 - QG2 THR 61 28.02 +/- 1.35 0.000% * 0.0678% (0.10 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.476, support = 0.0182, residual support = 0.0182: HB VAL 80 - QG2 THR 95 4.87 +/- 0.51 82.403% * 5.1035% (0.52 0.02 0.02) = 91.105% kept HG3 GLN 16 - QG2 THR 95 9.78 +/- 0.88 1.526% * 7.4131% (0.76 0.02 0.02) = 2.451% HB3 GLU- 45 - QG2 THR 61 7.62 +/- 0.75 6.604% * 1.3252% (0.14 0.02 0.02) = 1.896% HG3 GLU- 18 - QG2 THR 95 7.77 +/- 0.53 5.257% * 1.3128% (0.13 0.02 0.02) = 1.495% HG3 GLU- 10 - QG2 THR 95 12.67 +/- 2.00 0.503% * 7.7673% (0.79 0.02 0.02) = 0.846% HB3 ASN 15 - QG2 THR 95 13.00 +/- 1.20 0.286% * 8.9544% (0.92 0.02 0.02) = 0.555% HG3 GLU- 75 - QG2 THR 95 11.70 +/- 0.53 0.484% * 4.3489% (0.44 0.02 0.02) = 0.456% HB3 GLU- 45 - QG2 THR 95 13.08 +/- 0.53 0.235% * 6.6631% (0.68 0.02 0.02) = 0.339% HG3 GLU- 107 - QG2 THR 61 14.20 +/- 3.56 0.474% * 1.7809% (0.18 0.02 0.02) = 0.183% HG3 GLU- 54 - QG2 THR 95 15.60 +/- 0.95 0.095% * 8.4142% (0.86 0.02 0.02) = 0.172% HB2 PRO 52 - QG2 THR 95 12.78 +/- 0.56 0.293% * 2.6970% (0.28 0.02 0.02) = 0.171% HG3 GLU- 75 - QG2 THR 61 11.52 +/- 0.74 0.561% * 0.8650% (0.09 0.02 0.02) = 0.105% HG2 PRO 112 - QG2 THR 61 19.97 +/- 4.52 0.124% * 1.9075% (0.20 0.02 0.02) = 0.051% HG3 GLN 102 - QG2 THR 61 11.97 +/- 1.03 0.557% * 0.3818% (0.04 0.02 0.02) = 0.046% HG3 GLN 102 - QG2 THR 95 16.06 +/- 1.08 0.081% * 1.9196% (0.20 0.02 0.02) = 0.034% T HG3 GLU- 109 - QG2 THR 61 15.49 +/- 3.51 0.225% * 0.5364% (0.05 0.02 0.02) = 0.026% HG3 GLU- 54 - QG2 THR 61 18.24 +/- 1.59 0.039% * 1.6735% (0.17 0.02 0.02) = 0.014% HB VAL 80 - QG2 THR 61 16.42 +/- 0.54 0.061% * 1.0150% (0.10 0.02 0.02) = 0.013% HB3 PRO 112 - QG2 THR 61 20.36 +/- 4.57 0.074% * 0.6416% (0.07 0.02 0.02) = 0.010% HB2 PRO 52 - QG2 THR 61 16.21 +/- 0.41 0.067% * 0.5364% (0.05 0.02 0.02) = 0.008% HG3 GLU- 107 - QG2 THR 95 27.13 +/- 2.67 0.003% * 8.9544% (0.92 0.02 0.02) = 0.006% HG3 GLU- 10 - QG2 THR 61 22.43 +/- 1.89 0.011% * 1.5448% (0.16 0.02 0.02) = 0.004% HG2 PRO 112 - QG2 THR 95 32.86 +/- 4.77 0.001% * 9.5905% (0.98 0.02 0.02) = 0.003% HG3 GLN 16 - QG2 THR 61 22.58 +/- 1.16 0.009% * 1.4744% (0.15 0.02 0.02) = 0.003% HB3 ASN 15 - QG2 THR 61 24.94 +/- 1.15 0.005% * 1.7809% (0.18 0.02 0.02) = 0.002% HG3 GLU- 109 - QG2 THR 95 28.63 +/- 2.85 0.003% * 2.6970% (0.28 0.02 0.02) = 0.002% HB3 PRO 112 - QG2 THR 95 33.08 +/- 5.09 0.002% * 3.2259% (0.33 0.02 0.02) = 0.001% HB3 LYS+ 117 - QG2 THR 61 29.17 +/- 6.06 0.005% * 0.8650% (0.09 0.02 0.02) = 0.001% HB3 LYS+ 117 - QG2 THR 95 40.59 +/- 8.72 0.001% * 4.3489% (0.44 0.02 0.02) = 0.001% T HG3 GLU- 18 - QG2 THR 61 21.74 +/- 0.44 0.011% * 0.2611% (0.03 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 8 structures by 0.29 A, eliminated. Peak unassigned. Peak 301 (2.19, 4.38, 63.05 ppm): 36 chemical-shift based assignments, quality = 0.398, support = 5.26, residual support = 49.7: * O T HB3 PRO 104 - HA PRO 104 2.30 +/- 0.00 92.364% * 92.5204% (0.40 5.26 49.75) = 99.982% kept O HG2 PRO 112 - HA PRO 112 3.97 +/- 0.00 3.505% * 0.3232% (0.37 0.02 21.41) = 0.013% O HG2 PRO 104 - HA PRO 104 3.90 +/- 0.04 3.927% * 0.0902% (0.10 0.02 49.75) = 0.004% HG3 MET 97 - HA THR 95 7.35 +/- 0.83 0.122% * 0.1095% (0.12 0.02 1.13) = 0.000% HG2 GLN 102 - HA PRO 104 8.85 +/- 0.71 0.035% * 0.2622% (0.30 0.02 0.02) = 0.000% HB2 ASP- 82 - HA THR 95 9.46 +/- 0.85 0.022% * 0.3379% (0.38 0.02 0.02) = 0.000% HA1 GLY 58 - HA PRO 104 11.42 +/- 2.48 0.016% * 0.0902% (0.10 0.02 0.02) = 0.000% HB VAL 99 - HA THR 95 13.61 +/- 0.28 0.002% * 0.4412% (0.50 0.02 0.02) = 0.000% HB VAL 99 - HA PRO 104 14.73 +/- 1.27 0.002% * 0.3635% (0.41 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA THR 95 14.88 +/- 0.40 0.001% * 0.1257% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HA PRO 104 21.23 +/- 3.92 0.000% * 0.4005% (0.45 0.02 0.02) = 0.000% T HB3 PRO 104 - HA PRO 112 21.75 +/- 3.17 0.000% * 0.2838% (0.32 0.02 0.02) = 0.000% HB2 GLU- 50 - HA THR 95 15.85 +/- 0.38 0.001% * 0.0759% (0.09 0.02 0.02) = 0.000% HG2 GLN 102 - HA THR 95 21.06 +/- 0.91 0.000% * 0.3183% (0.36 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 104 18.93 +/- 0.80 0.000% * 0.1035% (0.12 0.02 0.02) = 0.000% HG2 GLN 102 - HA PRO 112 27.94 +/- 5.42 0.000% * 0.2117% (0.24 0.02 0.02) = 0.000% HB2 GLU- 50 - HA PRO 104 19.61 +/- 1.64 0.000% * 0.0625% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HA THR 95 21.36 +/- 0.62 0.000% * 0.1095% (0.12 0.02 0.02) = 0.000% HG3 MET 97 - HA PRO 104 20.73 +/- 0.64 0.000% * 0.0902% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - HA PRO 112 24.00 +/- 4.88 0.000% * 0.0728% (0.08 0.02 0.02) = 0.000% T HB3 PRO 104 - HA THR 95 28.23 +/- 0.61 0.000% * 0.4268% (0.48 0.02 0.02) = 0.000% HG2 PRO 104 - HA PRO 112 23.08 +/- 3.36 0.000% * 0.0728% (0.08 0.02 0.02) = 0.000% HB VAL 99 - HA PRO 112 29.85 +/- 4.68 0.000% * 0.2934% (0.33 0.02 0.02) = 0.000% HG2 MET 126 - HA THR 95 67.99 +/-18.75 0.000% * 0.4541% (0.51 0.02 0.02) = 0.000% HB2 ASP- 82 - HA PRO 104 30.00 +/- 1.07 0.000% * 0.2784% (0.32 0.02 0.02) = 0.000% HG2 PRO 104 - HA THR 95 28.07 +/- 1.34 0.000% * 0.1095% (0.12 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 95 41.35 +/- 6.12 0.000% * 0.4860% (0.55 0.02 0.02) = 0.000% HG2 MET 126 - HA PRO 104 53.17 +/-13.19 0.000% * 0.3742% (0.42 0.02 0.02) = 0.000% HG3 MET 126 - HA THR 95 67.96 +/-18.51 0.000% * 0.1518% (0.17 0.02 0.02) = 0.000% HG2 MET 126 - HA PRO 112 39.47 +/- 4.24 0.000% * 0.3020% (0.34 0.02 0.02) = 0.000% HB2 GLU- 50 - HA PRO 112 30.62 +/- 5.10 0.000% * 0.0505% (0.06 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 112 34.69 +/- 4.98 0.000% * 0.0836% (0.09 0.02 0.02) = 0.000% HG3 MET 97 - HA PRO 112 35.88 +/- 5.33 0.000% * 0.0728% (0.08 0.02 0.02) = 0.000% HB2 ASP- 82 - HA PRO 112 44.43 +/- 6.26 0.000% * 0.2247% (0.25 0.02 0.02) = 0.000% HG3 MET 126 - HA PRO 104 53.06 +/-13.41 0.000% * 0.1251% (0.14 0.02 0.02) = 0.000% HG3 MET 126 - HA PRO 112 39.34 +/- 4.71 0.000% * 0.1010% (0.11 0.02 0.02) = 0.000% Distance limit 4.03 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) Peak 328 (0.92, 4.38, 62.87 ppm): 45 chemical-shift based assignments, quality = 0.0807, support = 1.83, residual support = 10.3: QG1 VAL 105 - HA PRO 104 3.32 +/- 0.10 80.779% * 68.0225% (0.08 1.83 10.33) = 99.706% kept QG2 VAL 105 - HA PRO 104 4.62 +/- 0.70 16.082% * 0.8476% (0.09 0.02 10.33) = 0.247% HG3 LYS+ 110 - HA PRO 112 7.52 +/- 0.90 0.816% * 1.0604% (0.12 0.02 0.02) = 0.016% QD1 LEU 17 - HA THR 95 7.78 +/- 0.34 0.520% * 1.0347% (0.11 0.02 0.02) = 0.010% QG2 VAL 80 - HA THR 95 9.20 +/- 0.42 0.187% * 1.6909% (0.18 0.02 0.02) = 0.006% QD1 LEU 67 - HA THR 95 8.59 +/- 0.32 0.277% * 0.9658% (0.11 0.02 0.02) = 0.005% QG1 VAL 80 - HA THR 95 7.85 +/- 0.96 0.661% * 0.2632% (0.03 0.02 0.02) = 0.003% QG2 VAL 40 - HA THR 95 8.98 +/- 0.38 0.214% * 0.7013% (0.08 0.02 0.02) = 0.003% QG2 VAL 87 - HA THR 95 9.85 +/- 0.48 0.127% * 0.7013% (0.08 0.02 0.02) = 0.002% HG12 ILE 68 - HA THR 95 13.46 +/- 0.36 0.019% * 1.5300% (0.17 0.02 0.02) = 0.001% QG2 ILE 29 - HA THR 95 10.33 +/- 0.32 0.092% * 0.2632% (0.03 0.02 0.02) = 0.000% QG1 VAL 47 - HA PRO 104 12.42 +/- 1.12 0.034% * 0.6378% (0.07 0.02 0.02) = 0.000% QG1 VAL 47 - HA THR 95 12.99 +/- 0.66 0.024% * 0.8304% (0.09 0.02 0.02) = 0.000% QG2 VAL 105 - HA PRO 112 14.76 +/- 2.63 0.027% * 0.7252% (0.08 0.02 0.02) = 0.000% QG1 VAL 105 - HA PRO 112 16.12 +/- 3.14 0.028% * 0.6346% (0.07 0.02 0.02) = 0.000% QD1 LEU 67 - HA PRO 104 14.43 +/- 0.59 0.012% * 0.7418% (0.08 0.02 0.02) = 0.000% HG12 ILE 68 - HA PRO 104 16.14 +/- 0.75 0.007% * 1.1750% (0.13 0.02 0.02) = 0.000% QG2 VAL 73 - HA THR 95 12.90 +/- 0.42 0.024% * 0.2988% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HA PRO 104 13.33 +/- 0.61 0.020% * 0.3267% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA PRO 112 16.30 +/- 1.77 0.008% * 0.7252% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA PRO 104 17.80 +/- 2.04 0.005% * 1.2394% (0.14 0.02 0.02) = 0.000% QG2 VAL 73 - HA PRO 104 14.51 +/- 1.22 0.015% * 0.2295% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HA THR 95 17.03 +/- 0.61 0.005% * 0.4254% (0.05 0.02 0.02) = 0.000% QG2 VAL 40 - HA PRO 104 18.81 +/- 0.50 0.002% * 0.5386% (0.06 0.02 0.02) = 0.000% QG2 VAL 80 - HA PRO 104 22.05 +/- 0.66 0.001% * 1.2986% (0.14 0.02 0.02) = 0.000% QD1 LEU 17 - HA PRO 104 21.14 +/- 1.19 0.001% * 0.7947% (0.09 0.02 0.02) = 0.000% HG12 ILE 68 - HA PRO 112 33.44 +/- 6.11 0.001% * 1.0053% (0.11 0.02 0.02) = 0.000% QG1 VAL 105 - HA THR 95 23.09 +/- 1.25 0.001% * 0.9658% (0.11 0.02 0.02) = 0.000% QG2 VAL 73 - HA PRO 112 29.06 +/- 5.81 0.003% * 0.1963% (0.02 0.02 0.02) = 0.000% QG2 VAL 105 - HA THR 95 24.67 +/- 1.34 0.001% * 1.1036% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA PRO 104 32.94 +/- 8.13 0.001% * 0.8476% (0.09 0.02 0.02) = 0.000% QG1 VAL 47 - HA PRO 112 23.80 +/- 3.56 0.001% * 0.5456% (0.06 0.02 0.02) = 0.000% QG2 ILE 29 - HA PRO 104 19.31 +/- 1.27 0.002% * 0.2022% (0.02 0.02 0.02) = 0.000% QD1 LEU 67 - HA PRO 112 27.27 +/- 4.08 0.001% * 0.6346% (0.07 0.02 0.02) = 0.000% QG1 VAL 80 - HA PRO 104 20.65 +/- 1.41 0.001% * 0.2022% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HA PRO 112 24.32 +/- 3.74 0.001% * 0.2795% (0.03 0.02 0.02) = 0.000% QG2 VAL 80 - HA PRO 112 32.82 +/- 4.05 0.000% * 1.1111% (0.12 0.02 0.02) = 0.000% QD1 LEU 17 - HA PRO 112 30.86 +/- 4.49 0.000% * 0.6799% (0.07 0.02 0.02) = 0.000% QG2 VAL 40 - HA PRO 112 31.24 +/- 4.34 0.000% * 0.4608% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA THR 95 39.46 +/- 4.61 0.000% * 1.6138% (0.18 0.02 0.02) = 0.000% QG2 VAL 87 - HA PRO 104 31.49 +/- 0.91 0.000% * 0.5386% (0.06 0.02 0.02) = 0.000% QG2 ILE 29 - HA PRO 112 28.45 +/- 4.32 0.000% * 0.1730% (0.02 0.02 0.02) = 0.000% QG1 VAL 80 - HA PRO 112 31.89 +/- 4.30 0.000% * 0.1730% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA THR 95 50.61 +/-10.82 0.000% * 1.1036% (0.12 0.02 0.02) = 0.000% QG2 VAL 87 - HA PRO 112 41.32 +/- 4.82 0.000% * 0.4608% (0.05 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 342 (0.82, 0.82, 21.38 ppm): 1 diagonal assignment: * QG1 VAL 94 - QG1 VAL 94 (0.75) kept Peak 362 (9.09, 4.19, 62.54 ppm): 10 chemical-shift based assignments, quality = 0.557, support = 2.8, residual support = 10.6: O HN LYS+ 66 - HA VAL 65 2.19 +/- 0.01 99.967% * 97.4098% (0.56 2.80 10.57) = 100.000% kept HN LYS+ 66 - HA VAL 73 8.67 +/- 0.26 0.027% * 0.2023% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HA VAL 105 13.14 +/- 0.63 0.002% * 0.4860% (0.39 0.02 0.02) = 0.000% HN GLU- 54 - HB3 SER 49 13.37 +/- 0.49 0.002% * 0.2967% (0.24 0.02 0.02) = 0.000% HN GLU- 54 - HA VAL 65 15.26 +/- 0.56 0.001% * 0.5802% (0.47 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 SER 49 14.84 +/- 0.53 0.001% * 0.3552% (0.28 0.02 0.02) = 0.000% HN GLU- 54 - HA VAL 105 21.97 +/- 2.36 0.000% * 0.4060% (0.33 0.02 0.02) = 0.000% HN GLU- 54 - HA VAL 73 21.70 +/- 0.66 0.000% * 0.1690% (0.14 0.02 0.02) = 0.000% HN LYS+ 66 - HA VAL 87 28.86 +/- 0.66 0.000% * 0.0516% (0.04 0.02 0.02) = 0.000% HN GLU- 54 - HA VAL 87 28.61 +/- 1.63 0.000% * 0.0431% (0.03 0.02 0.02) = 0.000% Distance limit 4.27 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 = 0.357, support = 0.0119, residual support = 0.0119: HN ARG+ 53 - HA VAL 13 16.50 +/- 2.96 31.762% * 22.5563% (0.60 0.02 0.02) = 59.465% kept HN GLY 92 - HA VAL 13 12.95 +/- 2.96 67.338% * 6.9157% (0.18 0.02 0.02) = 38.653% HN LEU 74 - HA VAL 13 27.51 +/- 1.23 0.676% * 28.6747% (0.76 0.02 0.02) = 1.608% HN CYS 123 - HA VAL 13 59.28 +/-15.39 0.084% * 21.3374% (0.57 0.02 0.02) = 0.148% HN GLU- 107 - HA VAL 13 40.21 +/- 1.93 0.083% * 12.7703% (0.34 0.02 0.02) = 0.088% HN LYS+ 117 - HA VAL 13 50.41 +/-11.01 0.058% * 7.7456% (0.21 0.02 0.02) = 0.037% Distance limit 4.86 A violated in 20 structures by 11.64 A, eliminated. Peak unassigned. Peak 364 (8.34, 4.06, 62.55 ppm): 14 chemical-shift based assignments, quality = 0.402, support = 4.6, residual support = 21.4: HN GLU- 50 - HB2 SER 49 3.73 +/- 0.22 52.145% * 97.4119% (0.40 4.60 21.40) = 99.826% kept * HN GLU- 50 - HB3 SER 49 3.79 +/- 0.19 47.837% * 0.1853% (0.18 0.02 21.40) = 0.174% HN ALA 103 - HB2 SER 49 19.28 +/- 0.58 0.003% * 0.4231% (0.40 0.02 0.02) = 0.000% HN GLU- 109 - HB2 SER 49 24.07 +/- 4.78 0.002% * 0.4503% (0.43 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 SER 49 23.11 +/- 4.81 0.002% * 0.2959% (0.28 0.02 0.02) = 0.000% HN ALA 103 - HB3 SER 49 20.21 +/- 0.55 0.002% * 0.1853% (0.18 0.02 0.02) = 0.000% HN ASN 76 - HB2 SER 49 20.16 +/- 0.54 0.002% * 0.1506% (0.14 0.02 0.02) = 0.000% HN GLU- 109 - HB3 SER 49 24.67 +/- 4.92 0.001% * 0.1972% (0.19 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 SER 49 23.83 +/- 4.92 0.002% * 0.1296% (0.12 0.02 0.02) = 0.000% HN GLY 71 - HB2 SER 49 23.25 +/- 0.51 0.001% * 0.1506% (0.14 0.02 0.02) = 0.000% HN ASN 76 - HB3 SER 49 21.09 +/- 0.61 0.002% * 0.0659% (0.06 0.02 0.02) = 0.000% HN GLY 114 - HB2 SER 49 30.15 +/- 5.30 0.000% * 0.2005% (0.19 0.02 0.02) = 0.000% HN GLY 71 - HB3 SER 49 23.68 +/- 0.56 0.001% * 0.0659% (0.06 0.02 0.02) = 0.000% HN GLY 114 - HB3 SER 49 30.43 +/- 5.51 0.000% * 0.0878% (0.08 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 365 (8.27, 4.13, 62.46 ppm): 15 chemical-shift based assignments, quality = 0.073, support = 1.72, residual support = 1.72: O HN THR 106 - HA VAL 105 2.26 +/- 0.07 99.992% * 62.8794% (0.07 1.72 1.72) = 100.000% kept HN THR 106 - HA LYS+ 110 13.90 +/- 1.84 0.003% * 4.2829% (0.43 0.02 0.02) = 0.000% HN ASP- 115 - HA LYS+ 110 14.17 +/- 1.58 0.002% * 4.9815% (0.50 0.02 0.02) = 0.000% HN ASP- 28 - HB3 SER 49 14.81 +/- 0.52 0.001% * 1.9415% (0.19 0.02 0.02) = 0.000% HN THR 106 - HB3 SER 49 21.67 +/- 2.68 0.000% * 1.5581% (0.16 0.02 0.02) = 0.000% HN ASP- 115 - HA VAL 105 25.74 +/- 5.38 0.000% * 0.8509% (0.08 0.02 0.02) = 0.000% HN ASN 89 - HB3 SER 49 24.65 +/- 1.38 0.000% * 3.0280% (0.30 0.02 0.02) = 0.000% HN ASP- 28 - HA LYS+ 110 30.82 +/- 4.05 0.000% * 5.3368% (0.53 0.02 0.02) = 0.000% HN ASP- 28 - HA VAL 105 24.19 +/- 1.50 0.000% * 0.9115% (0.09 0.02 0.02) = 0.000% HN ASP- 115 - HB3 SER 49 32.81 +/- 5.97 0.000% * 1.8123% (0.18 0.02 0.02) = 0.000% HN ALA 91 - HB3 SER 49 26.37 +/- 1.33 0.000% * 0.6335% (0.06 0.02 0.02) = 0.000% HN ASN 89 - HA LYS+ 110 47.09 +/- 4.44 0.000% * 8.3234% (0.83 0.02 0.02) = 0.000% HN ASN 89 - HA VAL 105 39.80 +/- 2.12 0.000% * 1.4217% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA LYS+ 110 46.93 +/- 3.75 0.000% * 1.7413% (0.17 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 105 39.21 +/- 0.85 0.000% * 0.2974% (0.03 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 366 (8.07, 4.01, 62.55 ppm): 6 chemical-shift based assignments, quality = 0.638, support = 1.46, residual support = 5.61: * HN ASN 15 - HA VAL 13 3.77 +/- 0.07 99.999% * 94.3388% (0.64 1.46 5.61) = 100.000% kept HN GLU- 75 - HA VAL 13 28.40 +/- 1.14 0.001% * 1.3526% (0.67 0.02 0.02) = 0.000% HN MET 118 - HA VAL 13 51.34 +/-12.14 0.000% * 1.5594% (0.77 0.02 0.02) = 0.000% HN CYS 121 - HA VAL 13 55.34 +/-13.54 0.000% * 1.2267% (0.61 0.02 0.02) = 0.000% HN LYS+ 110 - HA VAL 13 42.32 +/- 4.65 0.000% * 1.2267% (0.61 0.02 0.02) = 0.000% HN VAL 122 - HA VAL 13 57.86 +/-14.14 0.000% * 0.2958% (0.15 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 367 (7.80, 4.16, 62.61 ppm): 24 chemical-shift based assignments, quality = 0.29, support = 4.24, residual support = 27.6: * O HN VAL 87 - HA VAL 87 2.64 +/- 0.20 99.602% * 86.6215% (0.29 4.24 27.60) = 99.997% kept HN THR 46 - HB3 SER 49 7.36 +/- 0.63 0.280% * 0.6477% (0.46 0.02 2.49) = 0.002% HN THR 46 - HA VAL 65 9.75 +/- 0.42 0.045% * 0.6004% (0.43 0.02 0.02) = 0.000% HN ALA 93 - HA VAL 87 9.50 +/- 0.56 0.050% * 0.4347% (0.31 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 SER 49 12.40 +/- 0.53 0.010% * 0.4704% (0.33 0.02 0.02) = 0.000% HN LYS+ 55 - HA VAL 65 14.06 +/- 0.47 0.005% * 0.4359% (0.31 0.02 0.02) = 0.000% HN THR 46 - HA VAL 73 14.51 +/- 0.26 0.004% * 0.2775% (0.20 0.02 0.02) = 0.000% HN THR 46 - HA VAL 105 19.64 +/- 1.63 0.001% * 1.1419% (0.81 0.02 0.02) = 0.000% HN LYS+ 55 - HA VAL 105 19.78 +/- 2.57 0.001% * 0.8292% (0.59 0.02 0.02) = 0.000% HN LYS+ 55 - HA LYS+ 110 24.56 +/- 4.79 0.000% * 0.3644% (0.26 0.02 0.02) = 0.000% HN ALA 93 - HA VAL 73 21.06 +/- 0.47 0.000% * 0.3066% (0.22 0.02 0.02) = 0.000% HN VAL 87 - HB3 SER 49 25.38 +/- 1.18 0.000% * 0.6727% (0.48 0.02 0.02) = 0.000% HN THR 46 - HA VAL 87 23.39 +/- 0.89 0.000% * 0.3934% (0.28 0.02 0.02) = 0.000% HN ALA 93 - HB3 SER 49 25.77 +/- 0.65 0.000% * 0.7159% (0.51 0.02 0.02) = 0.000% HN ALA 93 - HA VAL 65 25.74 +/- 0.25 0.000% * 0.6635% (0.47 0.02 0.02) = 0.000% HN VAL 87 - HA VAL 73 22.85 +/- 0.49 0.000% * 0.2881% (0.20 0.02 0.02) = 0.000% HN LYS+ 55 - HA VAL 73 21.65 +/- 0.59 0.000% * 0.2015% (0.14 0.02 0.02) = 0.000% HN VAL 87 - HA VAL 65 27.33 +/- 0.75 0.000% * 0.6235% (0.44 0.02 0.02) = 0.000% HN THR 46 - HA LYS+ 110 28.49 +/- 3.61 0.000% * 0.5019% (0.36 0.02 0.02) = 0.000% HN ALA 93 - HA VAL 105 37.04 +/- 0.96 0.000% * 1.2620% (0.90 0.02 0.02) = 0.000% HN LYS+ 55 - HA VAL 87 30.33 +/- 1.66 0.000% * 0.2856% (0.20 0.02 0.02) = 0.000% HN VAL 87 - HA VAL 105 38.76 +/- 1.19 0.000% * 1.1859% (0.84 0.02 0.02) = 0.000% HN ALA 93 - HA LYS+ 110 45.47 +/- 4.10 0.000% * 0.5547% (0.39 0.02 0.02) = 0.000% HN VAL 87 - HA LYS+ 110 47.21 +/- 3.76 0.000% * 0.5212% (0.37 0.02 0.02) = 0.000% Distance limit 4.78 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 = 5.04, residual support = 31.2: * HN VAL 65 - QG1 VAL 65 2.18 +/- 0.29 99.965% * 97.8839% (0.71 5.04 31.20) = 100.000% kept HN LYS+ 78 - QG1 VAL 65 13.59 +/- 0.98 0.002% * 0.4935% (0.90 0.02 0.02) = 0.000% HD21 ASN 15 - QG2 THR 96 12.36 +/- 2.29 0.007% * 0.1775% (0.32 0.02 0.02) = 0.000% HN ASP- 25 - QG1 VAL 65 10.91 +/- 1.07 0.013% * 0.0723% (0.13 0.02 0.02) = 0.000% HN LYS+ 78 - QG2 THR 96 13.37 +/- 0.52 0.002% * 0.2046% (0.37 0.02 0.02) = 0.000% HN ASP- 25 - QG2 THR 96 10.96 +/- 0.69 0.009% * 0.0300% (0.05 0.02 0.02) = 0.000% HN VAL 65 - QG2 THR 96 14.84 +/- 0.26 0.001% * 0.1610% (0.29 0.02 0.02) = 0.000% HD21 ASN 15 - QG1 VAL 65 20.65 +/- 1.59 0.000% * 0.4281% (0.78 0.02 0.02) = 0.000% HD22 ASN 119 - QG1 VAL 65 35.28 +/- 7.48 0.000% * 0.3882% (0.71 0.02 0.02) = 0.000% HD22 ASN 119 - QG2 THR 96 42.99 +/- 9.72 0.000% * 0.1610% (0.29 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 372 (4.33, 0.92, 21.14 ppm): 6 chemical-shift based assignments, quality = 0.321, support = 0.0199, residual support = 0.0199: HA ALA 93 - QG2 VAL 87 6.95 +/- 0.54 98.907% * 23.0356% (0.32 0.02 0.02) = 99.479% kept HA ILE 29 - QG2 VAL 87 16.25 +/- 0.83 0.693% * 14.6068% (0.20 0.02 0.02) = 0.442% T HA ILE 29 - QG2 VAL 105 19.37 +/- 2.70 0.360% * 3.4620% (0.05 0.02 0.02) = 0.054% T HA ILE 29 - HG3 LYS+ 110 31.33 +/- 4.69 0.019% * 20.7353% (0.29 0.02 0.02) = 0.017% HA ALA 93 - QG2 VAL 105 29.59 +/- 1.32 0.020% * 5.4598% (0.08 0.02 0.02) = 0.005% HA ALA 93 - HG3 LYS+ 110 44.74 +/- 5.08 0.002% * 32.7005% (0.46 0.02 0.02) = 0.003% Distance limit 4.57 A violated in 20 structures by 2.38 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) HA VAL 65 - HA VAL 65 (0.42) HA VAL 73 - HA VAL 73 (0.20) HA VAL 87 - HA VAL 87 (0.16) 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 = 0.146, support = 1.68, residual support = 9.01: * O T HA VAL 13 - QG2 VAL 13 3.13 +/- 0.15 67.609% * 20.4758% (0.17 1.93 10.37) = 86.932% kept HB THR 95 - QG1 VAL 94 5.70 +/- 0.19 1.936% * 75.7440% (0.38 3.19 30.11) = 9.209% HA1 GLY 92 - QG1 VAL 94 3.64 +/- 0.09 27.619% * 2.2162% (0.10 0.34 0.14) = 3.844% HA1 GLY 92 - QG2 VAL 13 10.46 +/- 3.07 2.641% * 0.0499% (0.04 0.02 0.02) = 0.008% T HA VAL 13 - QG1 VAL 94 9.94 +/- 1.93 0.172% * 0.5615% (0.44 0.02 0.02) = 0.006% HB THR 95 - QG2 VAL 13 13.81 +/- 2.10 0.018% * 0.1793% (0.14 0.02 0.02) = 0.000% HA THR 38 - QG1 VAL 94 15.93 +/- 0.71 0.004% * 0.5615% (0.44 0.02 0.02) = 0.000% HA THR 38 - QG2 VAL 13 21.08 +/- 2.38 0.001% * 0.2119% (0.17 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.671, support = 0.628, residual support = 0.414: HA VAL 62 - QG1 VAL 65 2.74 +/- 0.78 74.023% * 58.1129% (0.80 0.75 0.49) = 83.796% kept T HA ILE 48 - QG1 VAL 65 3.93 +/- 0.62 25.554% * 32.5373% (0.45 0.75 0.70) = 16.197% HA VAL 40 - QG1 VAL 65 8.39 +/- 0.80 0.098% * 1.9182% (0.99 0.02 0.02) = 0.004% T HA1 GLY 71 - QG2 THR 96 7.63 +/- 0.39 0.234% * 0.3807% (0.20 0.02 0.02) = 0.002% HA VAL 80 - QG2 THR 96 10.33 +/- 0.37 0.039% * 0.6152% (0.32 0.02 0.02) = 0.000% HA VAL 80 - QG1 VAL 65 12.38 +/- 0.75 0.010% * 1.8970% (0.98 0.02 0.02) = 0.000% T HA VAL 40 - QG2 THR 96 11.50 +/- 0.27 0.020% * 0.6221% (0.32 0.02 0.02) = 0.000% T HA1 GLY 71 - QG1 VAL 65 13.86 +/- 0.52 0.006% * 1.1738% (0.61 0.02 0.02) = 0.000% HD3 PRO 31 - QG1 VAL 65 15.63 +/- 0.32 0.003% * 1.4790% (0.76 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 THR 96 14.04 +/- 0.48 0.006% * 0.4797% (0.25 0.02 0.02) = 0.000% T HA VAL 62 - QG2 THR 96 15.52 +/- 0.43 0.003% * 0.5026% (0.26 0.02 0.02) = 0.000% T HA ILE 48 - QG2 THR 96 14.91 +/- 0.48 0.004% * 0.2814% (0.15 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 389 (2.13, 4.15, 62.59 ppm): 60 chemical-shift based assignments, quality = 0.804, support = 0.994, residual support = 1.67: * O HB VAL 105 - HA VAL 105 2.56 +/- 0.30 44.924% * 67.5093% (0.81 1.00 1.68) = 99.389% kept O T HB VAL 87 - HA VAL 87 2.45 +/- 0.08 54.482% * 0.3373% (0.20 0.02 27.60) = 0.602% HG2 PRO 112 - HA LYS+ 110 8.15 +/- 1.26 0.179% * 0.8696% (0.52 0.02 0.02) = 0.005% HB VAL 47 - HA VAL 65 6.86 +/- 0.80 0.147% * 0.2074% (0.12 0.02 2.04) = 0.001% T HB3 GLU- 75 - HA VAL 73 6.98 +/- 0.18 0.102% * 0.2220% (0.13 0.02 0.02) = 0.001% T HG2 GLU- 45 - HB3 SER 49 9.69 +/- 1.02 0.020% * 0.8804% (0.53 0.02 0.02) = 0.001% T HB VAL 47 - HB3 SER 49 8.42 +/- 0.28 0.034% * 0.3030% (0.18 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 65 9.85 +/- 0.69 0.015% * 0.6027% (0.36 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 65 10.14 +/- 0.42 0.011% * 0.5053% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 73 8.72 +/- 1.04 0.032% * 0.1301% (0.08 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 65 9.73 +/- 0.40 0.014% * 0.2500% (0.15 0.02 0.02) = 0.000% T HB2 GLU- 56 - HB3 SER 49 13.62 +/- 3.00 0.005% * 0.6102% (0.37 0.02 0.02) = 0.000% HB VAL 105 - HA LYS+ 110 14.14 +/- 2.29 0.003% * 0.8658% (0.52 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 SER 49 11.45 +/- 0.84 0.006% * 0.3652% (0.22 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 65 12.48 +/- 1.49 0.004% * 0.5454% (0.33 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 105 19.26 +/- 3.91 0.001% * 1.3561% (0.81 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 73 10.74 +/- 0.32 0.008% * 0.1099% (0.07 0.02 0.02) = 0.000% HB2 GLU- 56 - HA LYS+ 110 21.62 +/- 5.58 0.001% * 0.6631% (0.40 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 105 17.50 +/- 3.07 0.001% * 1.0341% (0.62 0.02 0.02) = 0.000% HB2 ASP- 28 - HB3 SER 49 15.78 +/- 0.58 0.001% * 0.8200% (0.49 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 65 14.36 +/- 1.04 0.001% * 0.4177% (0.25 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 105 18.50 +/- 1.79 0.000% * 1.4922% (0.89 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 65 16.26 +/- 0.36 0.001% * 0.5613% (0.34 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB3 SER 49 17.15 +/- 0.64 0.000% * 0.7381% (0.44 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 73 14.49 +/- 0.45 0.001% * 0.2649% (0.16 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 105 19.84 +/- 1.29 0.000% * 1.2509% (0.75 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 73 12.62 +/- 0.52 0.003% * 0.0912% (0.05 0.02 0.02) = 0.000% HB VAL 105 - HB3 SER 49 19.78 +/- 4.06 0.000% * 0.7967% (0.48 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 105 17.76 +/- 1.35 0.000% * 0.5135% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 65 16.52 +/- 0.92 0.001% * 0.2960% (0.18 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 73 17.75 +/- 0.44 0.000% * 0.2467% (0.15 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 87 20.20 +/- 1.18 0.000% * 0.4813% (0.29 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 105 21.15 +/- 0.98 0.000% * 0.6189% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 87 18.37 +/- 0.88 0.000% * 0.2538% (0.15 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 105 26.33 +/- 1.24 0.000% * 1.3898% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 SER 49 21.68 +/- 0.71 0.000% * 0.4324% (0.26 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 SER 49 28.22 +/- 5.84 0.000% * 0.8001% (0.48 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 73 20.79 +/- 1.60 0.000% * 0.2397% (0.14 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 87 20.29 +/- 0.79 0.000% * 0.2144% (0.13 0.02 0.02) = 0.000% HG2 GLU- 45 - HA LYS+ 110 28.00 +/- 3.71 0.000% * 0.9569% (0.57 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 65 27.03 +/- 4.52 0.000% * 0.5477% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 105 27.07 +/- 1.84 0.000% * 0.7328% (0.44 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 87 24.43 +/- 0.34 0.000% * 0.4332% (0.26 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 87 25.68 +/- 1.47 0.000% * 0.5168% (0.31 0.02 0.02) = 0.000% T HB VAL 87 - HB3 SER 49 27.46 +/- 1.17 0.000% * 0.5747% (0.34 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 73 23.07 +/- 1.91 0.000% * 0.1836% (0.11 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 110 31.58 +/- 2.82 0.000% * 0.8021% (0.48 0.02 0.02) = 0.000% HB VAL 47 - HA LYS+ 110 27.13 +/- 3.14 0.000% * 0.3293% (0.20 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 73 35.20 +/- 6.90 0.000% * 0.2407% (0.14 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 87 24.09 +/- 1.13 0.000% * 0.1779% (0.11 0.02 0.02) = 0.000% HB2 ASP- 28 - HA LYS+ 110 33.50 +/- 3.90 0.000% * 0.8912% (0.53 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 73 25.54 +/- 0.56 0.000% * 0.1729% (0.10 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 65 29.87 +/- 0.69 0.000% * 0.3934% (0.24 0.02 0.02) = 0.000% HB3 LEU 43 - HA LYS+ 110 30.98 +/- 3.03 0.000% * 0.3969% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA LYS+ 110 38.26 +/- 3.56 0.000% * 0.4699% (0.28 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 87 34.16 +/- 1.68 0.000% * 0.3582% (0.21 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 105 41.28 +/- 1.11 0.000% * 0.9739% (0.58 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 87 40.80 +/- 2.09 0.000% * 0.4676% (0.28 0.02 0.02) = 0.000% T HB VAL 87 - HA LYS+ 110 49.38 +/- 3.79 0.000% * 0.6245% (0.37 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 87 50.91 +/- 5.61 0.000% * 0.4696% (0.28 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.822, support = 2.0, residual support = 27.1: * O T HB3 LYS+ 110 - HA LYS+ 110 2.73 +/- 0.15 98.039% * 88.5188% (0.82 2.00 27.08) = 99.992% kept HG2 PRO 112 - HA LYS+ 110 8.15 +/- 1.26 0.655% * 0.7167% (0.67 0.02 0.02) = 0.005% T HB2 GLU- 45 - HB3 SER 49 7.81 +/- 0.98 0.259% * 0.3794% (0.35 0.02 0.02) = 0.001% HB3 GLU- 107 - HA VAL 105 6.84 +/- 1.28 0.673% * 0.0509% (0.05 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 105 9.11 +/- 1.79 0.140% * 0.1529% (0.14 0.02 0.02) = 0.000% HB3 GLU- 64 - HA VAL 105 9.27 +/- 1.85 0.123% * 0.1091% (0.10 0.02 0.02) = 0.000% HB3 GLU- 107 - HA LYS+ 110 11.26 +/- 0.96 0.024% * 0.1856% (0.17 0.02 0.02) = 0.000% T HG3 GLU- 64 - HB3 SER 49 13.18 +/- 0.84 0.008% * 0.2068% (0.19 0.02 0.02) = 0.000% HB ILE 101 - HA VAL 105 11.18 +/- 0.98 0.025% * 0.0647% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 105 14.82 +/- 2.15 0.007% * 0.2428% (0.23 0.02 0.02) = 0.000% HB VAL 62 - HB3 SER 49 12.75 +/- 0.87 0.010% * 0.1213% (0.11 0.02 0.02) = 0.000% T HB3 GLU- 64 - HB3 SER 49 13.25 +/- 0.64 0.008% * 0.1476% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 54 - HB3 SER 49 15.60 +/- 0.51 0.003% * 0.1914% (0.18 0.02 0.02) = 0.000% HG3 GLU- 64 - HA LYS+ 110 20.59 +/- 3.06 0.001% * 0.5576% (0.52 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB3 SER 49 17.15 +/- 0.64 0.002% * 0.2694% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 105 19.26 +/- 3.91 0.002% * 0.1966% (0.18 0.02 0.02) = 0.000% HB VAL 62 - HA VAL 105 15.38 +/- 1.54 0.004% * 0.0897% (0.08 0.02 0.02) = 0.000% HB ILE 101 - HB3 SER 49 14.85 +/- 0.52 0.004% * 0.0875% (0.08 0.02 0.02) = 0.000% HB2 GLU- 45 - HA VAL 105 18.72 +/- 2.08 0.001% * 0.2805% (0.26 0.02 0.02) = 0.000% T HB3 GLU- 10 - HB3 SER 49 16.94 +/- 1.78 0.002% * 0.1476% (0.14 0.02 0.02) = 0.000% HB3 PRO 31 - HB3 SER 49 16.00 +/- 0.38 0.003% * 0.1213% (0.11 0.02 0.02) = 0.000% HB3 GLU- 64 - HA LYS+ 110 20.96 +/- 2.95 0.001% * 0.3977% (0.37 0.02 0.02) = 0.000% HG2 PRO 116 - HA LYS+ 110 18.25 +/- 2.17 0.002% * 0.1635% (0.15 0.02 0.02) = 0.000% HB2 GLU- 45 - HA LYS+ 110 27.25 +/- 4.28 0.000% * 1.0227% (0.95 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 105 19.84 +/- 1.29 0.001% * 0.1992% (0.18 0.02 0.02) = 0.000% HB3 GLU- 54 - HA LYS+ 110 26.55 +/- 4.41 0.000% * 0.5158% (0.48 0.02 0.02) = 0.000% T HB3 LYS+ 110 - HB3 SER 49 26.32 +/- 6.08 0.000% * 0.3284% (0.31 0.02 0.02) = 0.000% HB ILE 101 - HA LYS+ 110 21.90 +/- 2.57 0.001% * 0.2359% (0.22 0.02 0.02) = 0.000% HB3 GLU- 54 - HA VAL 105 21.04 +/- 2.09 0.001% * 0.1415% (0.13 0.02 0.02) = 0.000% HG3 PRO 86 - HB3 SER 49 24.80 +/- 1.04 0.000% * 0.3923% (0.36 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 SER 49 28.22 +/- 5.84 0.000% * 0.2659% (0.25 0.02 0.02) = 0.000% HB VAL 62 - HA LYS+ 110 26.32 +/- 3.34 0.000% * 0.3271% (0.30 0.02 0.02) = 0.000% T HB3 GLU- 107 - HB3 SER 49 23.21 +/- 4.60 0.001% * 0.0689% (0.06 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 110 31.58 +/- 2.82 0.000% * 0.7261% (0.67 0.02 0.02) = 0.000% HG2 PRO 116 - HA VAL 105 28.82 +/- 6.50 0.001% * 0.0448% (0.04 0.02 0.02) = 0.000% HB3 GLU- 10 - HA LYS+ 110 36.56 +/- 5.00 0.000% * 0.3977% (0.37 0.02 0.02) = 0.000% HB3 PRO 31 - HA LYS+ 110 37.90 +/- 4.43 0.000% * 0.3271% (0.30 0.02 0.02) = 0.000% HB3 GLU- 10 - HA VAL 105 30.65 +/- 2.33 0.000% * 0.1091% (0.10 0.02 0.02) = 0.000% HG3 PRO 86 - HA LYS+ 110 46.00 +/- 3.43 0.000% * 1.0574% (0.98 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 105 36.95 +/- 1.05 0.000% * 0.2900% (0.27 0.02 0.02) = 0.000% HB3 PRO 31 - HA VAL 105 32.06 +/- 1.55 0.000% * 0.0897% (0.08 0.02 0.02) = 0.000% HG2 PRO 116 - HB3 SER 49 34.97 +/- 6.43 0.000% * 0.0607% (0.06 0.02 0.02) = 0.000% Distance limit 4.40 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 = 0.52, support = 1.93, residual support = 27.1: * O T HB3 LYS+ 110 - HG3 LYS+ 110 2.41 +/- 0.11 90.291% * 79.5419% (0.52 1.93 27.08) = 99.970% kept T HG3 PRO 86 - QG2 VAL 87 5.08 +/- 0.28 1.113% * 1.1340% (0.72 0.02 34.62) = 0.018% HB3 GLU- 107 - QG2 VAL 105 4.53 +/- 1.31 6.997% * 0.0745% (0.05 0.02 0.02) = 0.007% HG3 GLU- 64 - QG2 VAL 105 8.02 +/- 2.55 0.875% * 0.2349% (0.15 0.02 0.02) = 0.003% T HB3 GLU- 64 - QG2 VAL 105 8.39 +/- 2.35 0.417% * 0.1646% (0.10 0.02 0.02) = 0.001% T HG2 PRO 112 - HG3 LYS+ 110 9.41 +/- 1.34 0.070% * 0.6982% (0.44 0.02 0.02) = 0.001% T HG3 PRO 86 - QG2 VAL 80 9.09 +/- 0.72 0.036% * 0.4259% (0.27 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 80 8.55 +/- 0.59 0.050% * 0.2962% (0.19 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 105 11.19 +/- 1.84 0.032% * 0.3865% (0.24 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 80 10.14 +/- 0.48 0.017% * 0.4174% (0.26 0.02 0.02) = 0.000% HB ILE 101 - QG2 VAL 105 9.61 +/- 1.63 0.039% * 0.1204% (0.08 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 87 13.78 +/- 2.96 0.007% * 0.3868% (0.24 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 87 12.08 +/- 1.06 0.007% * 0.3153% (0.20 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 105 14.82 +/- 2.98 0.006% * 0.3279% (0.21 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 80 11.33 +/- 1.04 0.010% * 0.1453% (0.09 0.02 0.02) = 0.000% HB3 GLU- 107 - HG3 LYS+ 110 12.24 +/- 1.26 0.007% * 0.1586% (0.10 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 105 15.72 +/- 2.72 0.002% * 0.4731% (0.30 0.02 0.02) = 0.000% T HB VAL 62 - QG2 VAL 105 13.57 +/- 1.84 0.005% * 0.1646% (0.10 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 80 13.31 +/- 0.38 0.003% * 0.1184% (0.07 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 80 14.81 +/- 1.55 0.002% * 0.1453% (0.09 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 105 17.41 +/- 1.48 0.001% * 0.3357% (0.21 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 105 16.92 +/- 2.83 0.001% * 0.2164% (0.14 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 105 22.72 +/- 5.43 0.004% * 0.0653% (0.04 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 87 19.62 +/- 0.44 0.000% * 0.7887% (0.50 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 LYS+ 110 21.34 +/- 3.82 0.000% * 0.5003% (0.32 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 80 16.29 +/- 0.69 0.001% * 0.2073% (0.13 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 87 21.57 +/- 0.77 0.000% * 1.1115% (0.70 0.02 0.02) = 0.000% HB3 GLU- 64 - QG2 VAL 80 15.91 +/- 0.65 0.001% * 0.1453% (0.09 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 LYS+ 110 21.73 +/- 3.71 0.000% * 0.3506% (0.22 0.02 0.02) = 0.000% HB ILE 101 - QG2 VAL 80 16.63 +/- 0.47 0.001% * 0.1062% (0.07 0.02 0.02) = 0.000% HB2 GLU- 45 - HG3 LYS+ 110 28.12 +/- 5.29 0.000% * 1.0074% (0.64 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 80 18.79 +/- 0.47 0.000% * 0.1909% (0.12 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 87 22.61 +/- 1.22 0.000% * 0.5084% (0.32 0.02 0.02) = 0.000% T HG2 PRO 116 - HG3 LYS+ 110 19.03 +/- 2.04 0.001% * 0.1391% (0.09 0.02 0.02) = 0.000% HB ILE 101 - HG3 LYS+ 110 22.59 +/- 3.11 0.000% * 0.2563% (0.16 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 87 23.13 +/- 1.06 0.000% * 0.3868% (0.24 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 LYS+ 110 27.23 +/- 4.84 0.000% * 0.4608% (0.29 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 87 26.32 +/- 0.91 0.000% * 0.5520% (0.35 0.02 0.02) = 0.000% HB VAL 62 - HG3 LYS+ 110 27.07 +/- 4.38 0.000% * 0.3506% (0.22 0.02 0.02) = 0.000% HB ILE 101 - QG2 VAL 87 24.90 +/- 0.62 0.000% * 0.2828% (0.18 0.02 0.02) = 0.000% HB3 GLU- 64 - QG2 VAL 87 26.43 +/- 0.66 0.000% * 0.3868% (0.24 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 105 25.08 +/- 2.90 0.000% * 0.1646% (0.10 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 LYS+ 110 32.25 +/- 3.66 0.000% * 0.7148% (0.45 0.02 0.02) = 0.000% T HG3 PRO 86 - QG2 VAL 105 31.07 +/- 1.52 0.000% * 0.4827% (0.30 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 80 30.66 +/- 3.47 0.000% * 0.3410% (0.22 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 105 26.25 +/- 2.70 0.000% * 0.1342% (0.08 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 80 32.46 +/- 4.25 0.000% * 0.2893% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 87 39.53 +/- 3.94 0.000% * 0.9080% (0.57 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 80 26.64 +/- 2.43 0.000% * 0.0657% (0.04 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 87 41.12 +/- 4.71 0.000% * 0.7703% (0.49 0.02 0.02) = 0.000% HB3 GLU- 10 - HG3 LYS+ 110 37.27 +/- 5.47 0.000% * 0.3506% (0.22 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 LYS+ 110 38.70 +/- 5.12 0.000% * 0.2858% (0.18 0.02 0.02) = 0.000% T HG3 PRO 86 - HG3 LYS+ 110 46.67 +/- 4.36 0.000% * 1.0278% (0.65 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 87 36.25 +/- 2.61 0.000% * 0.1750% (0.11 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 80 38.25 +/- 7.02 0.000% * 0.0576% (0.04 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 87 45.84 +/- 7.82 0.000% * 0.1535% (0.10 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.716, support = 2.74, residual support = 40.5: * O T HB VAL 73 - HA VAL 73 2.65 +/- 0.21 94.662% * 82.3893% (0.72 2.74 40.55) = 99.976% kept HB2 PRO 86 - HA VAL 87 4.97 +/- 0.67 3.677% * 0.4303% (0.51 0.02 34.62) = 0.020% HG3 PRO 104 - HA VAL 105 5.85 +/- 0.49 0.979% * 0.1528% (0.18 0.02 10.33) = 0.002% T HB3 GLU- 75 - HA VAL 73 6.98 +/- 0.18 0.317% * 0.1244% (0.15 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA VAL 105 9.01 +/- 1.69 0.149% * 0.1871% (0.22 0.02 0.02) = 0.000% HG3 PRO 104 - HA VAL 65 12.32 +/- 1.66 0.023% * 0.3643% (0.43 0.02 0.02) = 0.000% T HB3 GLU- 56 - HB3 SER 49 13.98 +/- 3.05 0.012% * 0.6568% (0.78 0.02 0.02) = 0.000% T HB VAL 73 - HA VAL 65 11.08 +/- 0.97 0.018% * 0.3304% (0.39 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 105 12.87 +/- 1.90 0.059% * 0.0589% (0.07 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 87 10.88 +/- 1.69 0.033% * 0.0859% (0.10 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 65 10.14 +/- 0.42 0.034% * 0.0683% (0.08 0.02 0.02) = 0.000% HB3 GLU- 56 - HA VAL 65 14.65 +/- 0.89 0.004% * 0.4080% (0.49 0.02 0.02) = 0.000% HG3 PRO 104 - HA VAL 73 19.46 +/- 1.93 0.001% * 0.6641% (0.79 0.02 0.02) = 0.000% HB2 PRO 35 - HA VAL 87 13.10 +/- 0.82 0.007% * 0.0670% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA VAL 65 19.48 +/- 2.21 0.001% * 0.4460% (0.53 0.02 0.02) = 0.000% HB3 GLU- 56 - HA VAL 105 17.82 +/- 3.07 0.002% * 0.1712% (0.20 0.02 0.02) = 0.000% T HB2 PRO 86 - HA VAL 73 21.70 +/- 0.89 0.000% * 0.8220% (0.98 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HB3 SER 49 24.59 +/- 5.18 0.000% * 0.7179% (0.85 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 SER 49 22.26 +/- 1.59 0.000% * 0.5864% (0.70 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 87 17.90 +/- 3.18 0.002% * 0.1207% (0.14 0.02 0.02) = 0.000% T HB2 GLU- 18 - HB3 SER 49 17.34 +/- 1.20 0.001% * 0.1449% (0.17 0.02 0.02) = 0.000% HB3 GLU- 56 - HA VAL 73 23.23 +/- 1.54 0.000% * 0.7438% (0.88 0.02 0.02) = 0.000% T HB3 GLU- 109 - HB3 SER 49 24.28 +/- 5.36 0.001% * 0.2260% (0.27 0.02 0.02) = 0.000% T HB VAL 73 - HB3 SER 49 21.67 +/- 1.13 0.000% * 0.5318% (0.63 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 73 18.01 +/- 0.39 0.001% * 0.1641% (0.20 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 105 19.26 +/- 3.91 0.002% * 0.0933% (0.11 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB3 SER 49 17.15 +/- 0.64 0.001% * 0.1099% (0.13 0.02 0.02) = 0.000% T HB2 PRO 35 - HB3 SER 49 17.44 +/- 0.87 0.001% * 0.1130% (0.13 0.02 0.02) = 0.000% T HB VAL 73 - HA VAL 105 19.46 +/- 2.20 0.001% * 0.1386% (0.16 0.02 0.02) = 0.000% T HB2 PRO 86 - HB3 SER 49 24.33 +/- 1.18 0.000% * 0.7259% (0.86 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 87 20.09 +/- 3.73 0.001% * 0.0967% (0.11 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 105 18.53 +/- 3.84 0.002% * 0.0425% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA VAL 73 27.63 +/- 2.86 0.000% * 0.8129% (0.97 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 65 21.78 +/- 2.62 0.001% * 0.1404% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 SER 49 28.22 +/- 5.84 0.000% * 0.3582% (0.43 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HB3 SER 49 22.22 +/- 2.44 0.000% * 0.2036% (0.24 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 65 19.77 +/- 0.60 0.001% * 0.0900% (0.11 0.02 0.02) = 0.000% HB2 PRO 35 - HA VAL 73 21.03 +/- 0.24 0.000% * 0.1280% (0.15 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 73 30.51 +/- 4.45 0.000% * 0.2560% (0.30 0.02 0.02) = 0.000% T HB2 PRO 86 - HA VAL 65 26.24 +/- 0.86 0.000% * 0.4510% (0.54 0.02 0.02) = 0.000% HG3 PRO 112 - HB3 SER 49 28.07 +/- 6.20 0.000% * 0.1631% (0.19 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 65 27.03 +/- 4.52 0.000% * 0.2225% (0.26 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 105 28.14 +/- 6.42 0.001% * 0.0378% (0.04 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 73 25.35 +/- 2.26 0.000% * 0.2306% (0.27 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 73 35.20 +/- 6.90 0.000% * 0.4056% (0.48 0.02 0.02) = 0.000% T HB VAL 13 - HB3 SER 49 24.28 +/- 2.38 0.000% * 0.1631% (0.19 0.02 0.02) = 0.000% HB VAL 73 - HA VAL 87 27.14 +/- 0.44 0.000% * 0.3153% (0.37 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 73 42.67 +/- 9.95 0.000% * 0.1641% (0.20 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 65 26.52 +/- 4.58 0.000% * 0.1013% (0.12 0.02 0.02) = 0.000% HB2 PRO 35 - HA VAL 65 22.22 +/- 0.42 0.000% * 0.0702% (0.08 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 65 25.32 +/- 1.53 0.000% * 0.1265% (0.15 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 105 19.84 +/- 1.29 0.001% * 0.0286% (0.03 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 73 34.68 +/- 6.71 0.000% * 0.1846% (0.22 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 73 47.52 +/-12.22 0.000% * 0.2306% (0.27 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 73 28.69 +/- 2.02 0.000% * 0.1846% (0.22 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 87 24.43 +/- 0.34 0.000% * 0.0651% (0.08 0.02 0.02) = 0.000% HB3 GLU- 56 - HA VAL 87 34.12 +/- 1.90 0.000% * 0.3894% (0.46 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 105 33.95 +/- 7.66 0.000% * 0.0531% (0.06 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 65 28.14 +/- 1.45 0.000% * 0.1013% (0.12 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 SER 49 34.48 +/- 6.33 0.000% * 0.1449% (0.17 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 65 34.72 +/- 7.06 0.000% * 0.0900% (0.11 0.02 0.02) = 0.000% T HB3 MET 118 - HB3 SER 49 39.35 +/- 7.30 0.000% * 0.2036% (0.24 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 65 39.97 +/- 9.02 0.000% * 0.1265% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - HA VAL 87 41.39 +/- 1.61 0.000% * 0.3477% (0.41 0.02 0.02) = 0.000% T HB2 PRO 86 - HA VAL 105 37.59 +/- 1.06 0.000% * 0.1892% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA VAL 87 46.73 +/- 3.13 0.000% * 0.4256% (0.51 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 105 31.20 +/- 0.95 0.000% * 0.0378% (0.04 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 105 35.45 +/- 1.93 0.000% * 0.0531% (0.06 0.02 0.02) = 0.000% HB2 PRO 35 - HA VAL 105 32.75 +/- 1.35 0.000% * 0.0294% (0.04 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 87 47.52 +/- 4.43 0.000% * 0.1340% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 87 50.91 +/- 5.61 0.000% * 0.2124% (0.25 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 105 37.80 +/- 1.48 0.000% * 0.0425% (0.05 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 87 50.77 +/- 5.75 0.000% * 0.0967% (0.11 0.02 0.02) = 0.000% T HB3 MET 118 - HA VAL 87 60.16 +/-11.13 0.000% * 0.1207% (0.14 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 87 56.24 +/- 8.76 0.000% * 0.0859% (0.10 0.02 0.02) = 0.000% Distance limit 5.15 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 = 2.0, residual support = 10.4: * O T HB VAL 13 - HA VAL 13 2.52 +/- 0.20 99.922% * 89.3805% (0.49 2.00 10.37) = 100.000% kept HG3 PRO 31 - HA VAL 13 10.11 +/- 2.29 0.077% * 0.4097% (0.23 0.02 0.02) = 0.000% HB3 GLU- 56 - HA VAL 13 23.82 +/- 3.15 0.000% * 1.4222% (0.78 0.02 0.02) = 0.000% HB2 PRO 86 - HA VAL 13 21.94 +/- 2.41 0.000% * 1.2309% (0.68 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA VAL 13 22.02 +/- 2.72 0.001% * 0.3675% (0.20 0.02 0.02) = 0.000% T HB2 PRO 35 - HA VAL 13 24.34 +/- 2.04 0.000% * 0.7173% (0.39 0.02 0.02) = 0.000% HB VAL 73 - HA VAL 13 30.47 +/- 1.31 0.000% * 1.4704% (0.81 0.02 0.02) = 0.000% HG3 PRO 104 - HA VAL 13 37.44 +/- 2.11 0.000% * 1.4704% (0.81 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 13 48.33 +/-10.59 0.000% * 0.8343% (0.46 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 13 41.42 +/- 4.47 0.000% * 1.0701% (0.59 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 13 44.65 +/- 7.22 0.000% * 0.6736% (0.37 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA VAL 13 41.53 +/- 3.67 0.000% * 0.9533% (0.52 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.152, support = 1.44, residual support = 8.96: HG12 ILE 101 - HA VAL 65 2.72 +/- 0.33 33.924% * 51.8994% (0.29 2.73 17.01) = 52.651% kept * O HG2 LYS+ 110 - HA LYS+ 110 2.43 +/- 0.36 62.954% * 25.1430% (0.10 3.97 27.08) = 47.335% HB ILE 68 - HA VAL 73 4.64 +/- 0.18 1.604% * 0.1757% (0.13 0.02 22.80) = 0.008% HB3 LYS+ 66 - HA VAL 65 5.27 +/- 0.17 0.708% * 0.1109% (0.08 0.02 10.57) = 0.002% HB ILE 100 - HA VAL 65 6.12 +/- 0.44 0.279% * 0.0985% (0.07 0.02 0.02) = 0.001% HG LEU 23 - HA VAL 65 9.16 +/- 1.21 0.042% * 0.4159% (0.32 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA VAL 73 6.10 +/- 0.40 0.300% * 0.0539% (0.04 0.02 0.02) = 0.000% HG12 ILE 101 - HA VAL 105 10.53 +/- 1.17 0.015% * 0.8949% (0.68 0.02 0.02) = 0.000% HG3 ARG+ 84 - HA VAL 87 9.03 +/- 1.07 0.032% * 0.1785% (0.14 0.02 0.02) = 0.000% HB ILE 68 - HA VAL 65 9.89 +/- 0.25 0.015% * 0.3616% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 22 - HA VAL 65 11.03 +/- 0.58 0.008% * 0.4466% (0.34 0.02 0.02) = 0.000% HB ILE 100 - HA VAL 73 7.98 +/- 0.64 0.062% * 0.0479% (0.04 0.02 0.02) = 0.000% HG LEU 43 - HB3 SER 49 12.33 +/- 0.94 0.005% * 0.5376% (0.41 0.02 0.02) = 0.000% HG LEU 23 - HB3 SER 49 12.91 +/- 0.44 0.004% * 0.6184% (0.47 0.02 0.02) = 0.000% HG LEU 43 - HA VAL 65 12.03 +/- 0.57 0.005% * 0.3616% (0.28 0.02 0.02) = 0.000% T HG12 ILE 101 - HB3 SER 49 13.21 +/- 0.48 0.003% * 0.5658% (0.43 0.02 0.02) = 0.000% HG2 ARG+ 22 - HA VAL 73 11.56 +/- 0.71 0.007% * 0.2170% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA VAL 73 10.31 +/- 0.59 0.012% * 0.1085% (0.08 0.02 0.02) = 0.000% HG LEU 43 - HA VAL 73 11.82 +/- 0.46 0.006% * 0.1757% (0.13 0.02 0.02) = 0.000% HG12 ILE 101 - HA VAL 73 13.05 +/- 0.25 0.003% * 0.1849% (0.14 0.02 0.02) = 0.000% HG LEU 23 - HA VAL 105 18.37 +/- 2.07 0.001% * 0.9780% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA VAL 105 14.51 +/- 1.37 0.002% * 0.2607% (0.20 0.02 0.02) = 0.000% HB ILE 100 - HA VAL 105 14.57 +/- 1.30 0.002% * 0.2317% (0.18 0.02 0.02) = 0.000% HG LEU 23 - HA VAL 73 14.49 +/- 0.85 0.002% * 0.2021% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 22 - HB3 SER 49 18.00 +/- 0.62 0.000% * 0.6640% (0.51 0.02 0.02) = 0.000% HB ILE 68 - HA VAL 105 19.63 +/- 1.64 0.000% * 0.8503% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 22 - HA VAL 105 20.44 +/- 1.29 0.000% * 1.0501% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 110 - HA VAL 105 16.48 +/- 2.32 0.001% * 0.2051% (0.16 0.02 0.02) = 0.000% HG LEU 43 - HA VAL 87 18.25 +/- 0.87 0.001% * 0.3454% (0.26 0.02 0.02) = 0.000% HB ILE 68 - HB3 SER 49 19.96 +/- 0.47 0.000% * 0.5376% (0.41 0.02 0.02) = 0.000% HG12 ILE 101 - HA LYS+ 110 21.79 +/- 2.38 0.000% * 0.5530% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA VAL 87 18.01 +/- 0.59 0.000% * 0.2133% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 SER 49 17.60 +/- 0.51 0.001% * 0.1648% (0.13 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HB3 SER 49 19.63 +/- 1.00 0.000% * 0.2779% (0.21 0.02 0.02) = 0.000% HG LEU 43 - HA VAL 105 23.41 +/- 0.96 0.000% * 0.8503% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA VAL 65 18.55 +/- 0.75 0.000% * 0.2232% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 84 - HA VAL 73 17.35 +/- 1.04 0.001% * 0.0908% (0.07 0.02 0.02) = 0.000% HB ILE 100 - HB3 SER 49 18.19 +/- 0.37 0.000% * 0.1465% (0.11 0.02 0.02) = 0.000% HG LEU 23 - HA LYS+ 110 26.77 +/- 3.53 0.000% * 0.6044% (0.46 0.02 0.02) = 0.000% HG3 ARG+ 84 - HA VAL 65 21.01 +/- 0.99 0.000% * 0.1869% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 SER 49 27.14 +/- 5.89 0.000% * 0.1297% (0.10 0.02 0.02) = 0.000% HG2 ARG+ 22 - HA VAL 87 25.37 +/- 1.69 0.000% * 0.4266% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 SER 49 23.52 +/- 1.25 0.000% * 0.3319% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 22 - HA LYS+ 110 29.93 +/- 4.30 0.000% * 0.6489% (0.49 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 105 40.92 +/- 9.99 0.000% * 0.8503% (0.65 0.02 0.02) = 0.000% HG LEU 23 - HA VAL 87 26.27 +/- 1.00 0.000% * 0.3973% (0.30 0.02 0.02) = 0.000% HB ILE 68 - HA VAL 87 25.43 +/- 0.49 0.000% * 0.3454% (0.26 0.02 0.02) = 0.000% HB VAL 122 - HA LYS+ 110 31.98 +/- 4.34 0.000% * 0.5254% (0.40 0.02 0.02) = 0.000% HB ILE 68 - HA LYS+ 110 31.07 +/- 4.27 0.000% * 0.5254% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA VAL 105 28.97 +/- 1.82 0.000% * 0.5250% (0.40 0.02 0.02) = 0.000% HB ILE 100 - HA LYS+ 110 26.37 +/- 3.54 0.000% * 0.1432% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 110 - HA VAL 65 24.90 +/- 2.99 0.000% * 0.0872% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LYS+ 110 26.95 +/- 3.17 0.000% * 0.1611% (0.12 0.02 0.02) = 0.000% HG LEU 43 - HA LYS+ 110 32.98 +/- 3.09 0.000% * 0.5254% (0.40 0.02 0.02) = 0.000% HG3 ARG+ 84 - HA VAL 105 32.45 +/- 1.17 0.000% * 0.4395% (0.33 0.02 0.02) = 0.000% HG12 ILE 101 - HA VAL 87 31.45 +/- 0.71 0.000% * 0.3635% (0.28 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 65 46.74 +/-11.66 0.000% * 0.3616% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA VAL 87 28.77 +/- 0.40 0.000% * 0.1059% (0.08 0.02 0.02) = 0.000% HB ILE 100 - HA VAL 87 29.48 +/- 0.49 0.000% * 0.0941% (0.07 0.02 0.02) = 0.000% HB VAL 122 - HB3 SER 49 45.86 +/- 9.43 0.000% * 0.5376% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA LYS+ 110 40.14 +/- 3.87 0.000% * 0.3244% (0.25 0.02 0.02) = 0.000% HG3 ARG+ 84 - HA LYS+ 110 41.39 +/- 3.52 0.000% * 0.2716% (0.21 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 73 54.24 +/-14.55 0.000% * 0.1757% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 110 - HA VAL 73 33.20 +/- 4.57 0.000% * 0.0424% (0.03 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 87 66.37 +/-13.50 0.000% * 0.3454% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 110 - HA VAL 87 49.82 +/- 4.80 0.000% * 0.0833% (0.06 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 409 (0.92, 4.16, 62.64 ppm): Eliminated by volume filter. No tentative assignment possible. 84 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: O QG1 VAL 105 - HA VAL 105 2.58 +/- 0.26 19.506% * 24.6127% (0.68 1.49 1.68) = 33.023% HG12 ILE 68 - HA VAL 73 2.82 +/- 0.13 11.069% * 39.4958% (0.30 5.43 22.80) = 30.072% O HG3 LYS+ 110 - HA LYS+ 110 2.66 +/- 0.28 17.375% * 16.8343% (0.36 1.93 27.08) = 20.119% O QG2 VAL 73 - HA VAL 73 2.49 +/- 0.47 31.795% * 7.5003% (0.09 3.63 40.55) = 16.403% * O QG2 VAL 105 - HA VAL 105 2.85 +/- 0.40 14.345% * 0.3632% (0.75 0.02 1.68) = 0.358% O QG2 VAL 87 - HA VAL 87 3.20 +/- 0.01 4.819% * 0.0556% (0.12 0.02 27.60) = 0.018% QG1 VAL 47 - HA VAL 65 4.73 +/- 0.76 0.639% * 0.0929% (0.19 0.02 2.04) = 0.004% QD1 LEU 67 - HA VAL 65 6.09 +/- 0.31 0.108% * 0.1119% (0.23 0.02 0.40) = 0.001% QD1 LEU 67 - HA VAL 73 6.30 +/- 0.49 0.098% * 0.0611% (0.13 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 65 7.23 +/- 0.33 0.038% * 0.1022% (0.21 0.02 0.49) = 0.000% QG1 VAL 47 - HB3 SER 49 7.15 +/- 0.15 0.039% * 0.0989% (0.21 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 65 8.66 +/- 0.29 0.013% * 0.2669% (0.55 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 65 8.88 +/- 1.49 0.016% * 0.1977% (0.41 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 73 6.69 +/- 0.16 0.058% * 0.0413% (0.09 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 SER 49 8.10 +/- 0.24 0.019% * 0.0723% (0.15 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 65 10.71 +/- 1.44 0.005% * 0.2180% (0.45 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 49 9.30 +/- 0.79 0.010% * 0.1089% (0.23 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 65 9.11 +/- 0.84 0.010% * 0.0757% (0.16 0.02 0.02) = 0.000% QG2 VAL 105 - HA LYS+ 110 11.30 +/- 1.61 0.005% * 0.1398% (0.29 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 SER 49 12.18 +/- 0.27 0.002% * 0.2217% (0.46 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 SER 49 12.91 +/- 0.60 0.001% * 0.2875% (0.60 0.02 0.02) = 0.000% QG1 VAL 105 - HA LYS+ 110 12.77 +/- 2.17 0.003% * 0.1268% (0.26 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 73 11.71 +/- 0.55 0.002% * 0.1472% (0.31 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 87 12.52 +/- 0.55 0.001% * 0.1981% (0.41 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 65 10.66 +/- 0.33 0.004% * 0.0757% (0.16 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 SER 49 11.67 +/- 0.55 0.002% * 0.1193% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 105 15.81 +/- 2.33 0.001% * 0.4526% (0.94 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 65 13.56 +/- 0.56 0.001% * 0.2699% (0.56 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 105 13.29 +/- 1.40 0.001% * 0.1703% (0.35 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 73 10.85 +/- 0.43 0.003% * 0.0507% (0.11 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 65 13.67 +/- 0.21 0.001% * 0.2081% (0.43 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 105 13.54 +/- 1.25 0.001% * 0.1547% (0.32 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 49 15.41 +/- 3.26 0.001% * 0.2106% (0.44 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 65 11.78 +/- 0.26 0.002% * 0.0679% (0.14 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 49 16.48 +/- 3.72 0.001% * 0.2323% (0.48 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 11.96 +/- 0.41 0.002% * 0.0558% (0.12 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 105 18.06 +/- 1.78 0.000% * 0.4447% (0.92 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 87 14.43 +/- 0.96 0.001% * 0.1528% (0.32 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 105 15.82 +/- 2.06 0.001% * 0.1261% (0.26 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 73 14.49 +/- 0.29 0.001% * 0.1135% (0.24 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 105 15.94 +/- 0.62 0.000% * 0.1865% (0.39 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 SER 49 14.30 +/- 0.53 0.001% * 0.0807% (0.17 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 73 15.96 +/- 1.29 0.000% * 0.1079% (0.22 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 17.70 +/- 1.76 0.000% * 0.1189% (0.25 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 49 19.65 +/- 0.57 0.000% * 0.2843% (0.59 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 14.55 +/- 0.30 0.001% * 0.0370% (0.08 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 105 22.80 +/- 1.02 0.000% * 0.4496% (0.93 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 87 16.24 +/- 0.33 0.000% * 0.0556% (0.12 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 87 16.10 +/- 1.01 0.000% * 0.0498% (0.10 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 105 22.61 +/- 0.93 0.000% * 0.3467% (0.72 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 105 19.74 +/- 0.95 0.000% * 0.1261% (0.26 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 SER 49 18.37 +/- 0.66 0.000% * 0.0807% (0.17 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 87 18.75 +/- 0.41 0.000% * 0.0822% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 49 27.06 +/- 6.07 0.000% * 0.2894% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 105 31.78 +/- 7.56 0.000% * 0.2208% (0.46 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 65 24.48 +/- 3.11 0.000% * 0.2717% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LYS+ 110 21.48 +/- 2.96 0.000% * 0.0850% (0.18 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 105 20.45 +/- 1.24 0.000% * 0.1131% (0.23 0.02 0.02) = 0.000% QG2 VAL 62 - HA LYS+ 110 21.70 +/- 3.14 0.000% * 0.0655% (0.14 0.02 0.02) = 0.000% QG1 VAL 47 - HA LYS+ 110 21.25 +/- 2.59 0.000% * 0.0595% (0.12 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 49 21.49 +/- 0.87 0.000% * 0.0807% (0.17 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 73 19.73 +/- 0.48 0.000% * 0.0413% (0.09 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 87 21.48 +/- 0.91 0.000% * 0.0682% (0.14 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 87 26.60 +/- 0.37 0.000% * 0.1959% (0.41 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 65 23.21 +/- 0.61 0.000% * 0.0757% (0.16 0.02 0.02) = 0.000% HG12 ILE 68 - HA LYS+ 110 30.17 +/- 3.87 0.000% * 0.1711% (0.35 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 87 23.76 +/- 0.66 0.000% * 0.0750% (0.16 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 110 24.72 +/- 2.45 0.000% * 0.0718% (0.15 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 87 23.18 +/- 0.51 0.000% * 0.0556% (0.12 0.02 0.02) = 0.000% QG2 VAL 73 - HA LYS+ 110 26.36 +/- 3.72 0.000% * 0.0485% (0.10 0.02 0.02) = 0.000% QD1 LEU 17 - HA LYS+ 110 28.84 +/- 3.13 0.000% * 0.1334% (0.28 0.02 0.02) = 0.000% QG2 VAL 80 - HA LYS+ 110 30.69 +/- 2.51 0.000% * 0.1730% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 73 32.78 +/- 4.38 0.000% * 0.1482% (0.31 0.02 0.02) = 0.000% QG2 ILE 29 - HA LYS+ 110 26.41 +/- 3.25 0.000% * 0.0435% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 65 38.10 +/- 8.72 0.000% * 0.1325% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 SER 49 37.55 +/- 7.55 0.000% * 0.1412% (0.29 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 87 32.63 +/- 1.90 0.000% * 0.1451% (0.30 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 87 34.15 +/- 2.05 0.000% * 0.1600% (0.33 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 105 32.74 +/- 0.92 0.000% * 0.1261% (0.26 0.02 0.02) = 0.000% QG2 VAL 40 - HA LYS+ 110 28.84 +/- 2.48 0.000% * 0.0485% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 73 45.92 +/-11.47 0.000% * 0.0723% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 87 49.74 +/- 4.86 0.000% * 0.1994% (0.41 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 110 39.51 +/- 3.15 0.000% * 0.0485% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 87 59.04 +/-10.05 0.000% * 0.0973% (0.20 0.02 0.02) = 0.000% Reference assignment eliminated. Peak unassigned. 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) QG2 VAL 80 - QG2 VAL 80 (0.24) QG2 VAL 87 - QG2 VAL 87 (0.11) Peak 424 (0.85, 4.01, 62.59 ppm): 7 chemical-shift based assignments, quality = 0.3, support = 1.45, residual support = 7.75: O QG1 VAL 13 - HA VAL 13 2.31 +/- 0.18 85.086% * 33.3398% (0.40 1.93 10.37) = 74.767% kept * O T QG2 VAL 13 - HA VAL 13 3.13 +/- 0.15 14.775% * 64.7929% (0.78 1.93 10.37) = 25.232% T QD1 LEU 90 - HA VAL 13 9.85 +/- 3.13 0.097% * 0.4298% (0.50 0.02 0.02) = 0.001% T QG1 VAL 94 - HA VAL 13 9.94 +/- 1.93 0.040% * 0.1767% (0.21 0.02 0.02) = 0.000% QD1 ILE 29 - HA VAL 13 14.43 +/- 1.24 0.002% * 0.3450% (0.40 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 13 23.18 +/- 1.67 0.000% * 0.4012% (0.47 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA VAL 13 51.13 +/-11.27 0.000% * 0.5146% (0.60 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.17 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 = 0.527, support = 2.95, residual support = 31.1: O QG2 VAL 65 - HA VAL 65 2.34 +/- 0.12 65.370% * 80.6083% (0.53 2.96 31.20) = 99.820% kept * QD1 ILE 68 - HA VAL 73 3.99 +/- 0.04 2.660% * 0.9757% (0.94 0.02 22.80) = 0.049% O QG1 VAL 65 - HA VAL 65 2.88 +/- 0.39 24.656% * 0.0989% (0.10 0.02 31.20) = 0.046% HG LEU 74 - HA VAL 73 4.60 +/- 1.07 2.909% * 0.7883% (0.76 0.02 19.05) = 0.043% QG2 ILE 48 - HB3 SER 49 4.77 +/- 0.46 1.446% * 0.5799% (0.56 0.02 50.43) = 0.016% QG2 ILE 101 - HA VAL 65 4.47 +/- 0.36 1.661% * 0.3225% (0.31 0.02 17.01) = 0.010% QG1 VAL 40 - HA VAL 73 5.78 +/- 0.46 0.312% * 0.9823% (0.95 0.02 0.02) = 0.006% HG3 LYS+ 66 - HA VAL 65 5.77 +/- 0.37 0.320% * 0.4317% (0.42 0.02 10.57) = 0.003% HG3 LYS+ 66 - HA VAL 73 6.64 +/- 0.83 0.168% * 0.7523% (0.73 0.02 0.02) = 0.002% QD1 ILE 68 - HA VAL 65 7.15 +/- 0.66 0.106% * 0.5599% (0.54 0.02 0.02) = 0.001% HG3 LYS+ 44 - HA VAL 65 7.39 +/- 0.55 0.071% * 0.4317% (0.42 0.02 0.02) = 0.001% QG2 ILE 48 - HA VAL 65 7.50 +/- 0.35 0.063% * 0.3885% (0.38 0.02 0.70) = 0.000% QG2 VAL 65 - HA VAL 73 8.83 +/- 0.26 0.023% * 0.9501% (0.92 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 65 8.38 +/- 0.55 0.032% * 0.5637% (0.55 0.02 0.02) = 0.000% QG2 VAL 65 - HB3 SER 49 9.22 +/- 0.37 0.018% * 0.8138% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 44 - HA VAL 73 9.40 +/- 1.00 0.019% * 0.7523% (0.73 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 105 7.49 +/- 0.92 0.074% * 0.0902% (0.09 0.02 0.02) = 0.000% QG1 VAL 65 - HB3 SER 49 8.71 +/- 0.48 0.027% * 0.1477% (0.14 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 73 9.88 +/- 0.41 0.012% * 0.3038% (0.29 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 65 11.25 +/- 0.44 0.005% * 0.4524% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 44 - HB3 SER 49 12.43 +/- 0.77 0.003% * 0.6444% (0.62 0.02 0.02) = 0.000% QG1 VAL 65 - HA VAL 73 10.14 +/- 0.82 0.011% * 0.1724% (0.17 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 73 12.25 +/- 0.34 0.003% * 0.5620% (0.54 0.02 0.02) = 0.000% QG1 VAL 40 - HB3 SER 49 13.13 +/- 0.65 0.002% * 0.8414% (0.81 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 SER 49 12.77 +/- 0.46 0.003% * 0.4814% (0.47 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 73 15.27 +/- 0.32 0.001% * 0.6770% (0.66 0.02 0.02) = 0.000% QG2 VAL 65 - HA VAL 105 12.14 +/- 0.74 0.003% * 0.1525% (0.15 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 105 12.36 +/- 2.17 0.005% * 0.1087% (0.11 0.02 0.02) = 0.000% QD1 ILE 68 - HB3 SER 49 16.83 +/- 0.87 0.001% * 0.8358% (0.81 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 65 12.88 +/- 0.22 0.002% * 0.1744% (0.17 0.02 0.02) = 0.000% QD1 ILE 68 - HA VAL 105 14.47 +/- 1.58 0.002% * 0.1566% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 SER 49 17.57 +/- 0.79 0.000% * 0.6444% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA VAL 105 14.22 +/- 1.43 0.002% * 0.1208% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HB3 SER 49 18.28 +/- 0.95 0.000% * 0.6752% (0.65 0.02 0.02) = 0.000% QG1 VAL 65 - HA VAL 105 11.09 +/- 1.30 0.007% * 0.0277% (0.03 0.02 0.02) = 0.000% QG2 THR 96 - HB3 SER 49 17.18 +/- 0.50 0.000% * 0.2603% (0.25 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 87 18.30 +/- 0.30 0.000% * 0.2865% (0.28 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 105 17.35 +/- 0.89 0.000% * 0.1577% (0.15 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 87 16.87 +/- 0.39 0.000% * 0.0886% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 44 - HA VAL 105 18.12 +/- 0.91 0.000% * 0.1208% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 87 21.17 +/- 1.04 0.000% * 0.2299% (0.22 0.02 0.02) = 0.000% QG2 VAL 65 - HA VAL 87 22.42 +/- 0.73 0.000% * 0.2771% (0.27 0.02 0.02) = 0.000% QD1 ILE 68 - HA VAL 87 23.24 +/- 0.68 0.000% * 0.2846% (0.28 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 105 22.08 +/- 1.68 0.000% * 0.1266% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 44 - HA VAL 87 24.10 +/- 0.76 0.000% * 0.2194% (0.21 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 87 25.08 +/- 0.90 0.000% * 0.1974% (0.19 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 105 21.65 +/- 1.00 0.000% * 0.0488% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA VAL 87 29.31 +/- 0.99 0.000% * 0.2194% (0.21 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 87 28.26 +/- 0.62 0.000% * 0.1639% (0.16 0.02 0.02) = 0.000% QG1 VAL 65 - HA VAL 87 23.68 +/- 0.80 0.000% * 0.0503% (0.05 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.25 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 = 0.657, support = 4.97, residual support = 17.0: QD1 ILE 101 - HA VAL 65 2.03 +/- 0.14 99.980% * 99.3936% (0.66 4.97 17.01) = 100.000% kept QD1 ILE 101 - HA VAL 105 10.58 +/- 0.79 0.006% * 0.2120% (0.35 0.02 0.02) = 0.000% QD1 ILE 101 - HA VAL 73 9.88 +/- 0.23 0.008% * 0.1512% (0.25 0.02 0.02) = 0.000% T QD1 ILE 101 - HB3 SER 49 10.55 +/- 0.36 0.006% * 0.2108% (0.35 0.02 0.02) = 0.000% QD1 ILE 101 - HA VAL 87 24.51 +/- 0.62 0.000% * 0.0324% (0.05 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 439 (8.23, 0.92, 20.86 ppm): 22 chemical-shift based assignments, quality = 0.0744, support = 0.0141, residual support = 0.0141: HN VAL 94 - QG2 VAL 87 7.92 +/- 0.46 74.889% * 2.7311% (0.11 0.02 0.02) = 70.717% kept HN LYS+ 81 - QG2 VAL 87 11.77 +/- 0.44 7.211% * 3.7862% (0.15 0.02 0.02) = 9.440% HN GLU- 12 - QG2 VAL 87 14.12 +/- 1.95 3.461% * 3.3805% (0.13 0.02 0.02) = 4.045% HN THR 106 - HG3 LYS+ 110 14.55 +/- 2.33 3.462% * 3.2612% (0.13 0.02 0.02) = 3.903% HN ALA 11 - QG2 VAL 87 13.97 +/- 3.06 5.726% * 1.8927% (0.07 0.02 0.02) = 3.747% HN VAL 105 - HG3 LYS+ 110 16.16 +/- 1.93 1.396% * 5.7988% (0.22 0.02 0.02) = 2.798% HN ASP- 115 - HG3 LYS+ 110 15.00 +/- 1.30 2.156% * 2.6582% (0.10 0.02 0.02) = 1.982% HN GLY 58 - HG3 LYS+ 110 20.98 +/- 4.88 0.559% * 9.2266% (0.36 0.02 0.02) = 1.783% HN SER 49 - HG3 LYS+ 110 26.21 +/- 5.31 0.118% * 9.5606% (0.37 0.02 0.02) = 0.391% HN LEU 67 - QG2 VAL 87 20.15 +/- 0.50 0.281% * 3.7862% (0.15 0.02 0.02) = 0.367% HN SER 49 - QG2 VAL 87 21.28 +/- 0.76 0.208% * 4.2217% (0.16 0.02 0.02) = 0.304% HN GLU- 45 - QG2 VAL 87 19.78 +/- 0.60 0.321% * 1.5845% (0.06 0.02 0.02) = 0.176% HN LEU 67 - HG3 LYS+ 110 29.33 +/- 3.54 0.039% * 8.5742% (0.33 0.02 0.02) = 0.115% HN GLY 58 - QG2 VAL 87 25.83 +/- 1.24 0.066% * 4.0743% (0.16 0.02 0.02) = 0.093% HN GLU- 45 - HG3 LYS+ 110 29.02 +/- 4.44 0.048% * 3.5882% (0.14 0.02 0.02) = 0.060% HN LYS+ 81 - HG3 LYS+ 110 39.84 +/- 4.08 0.006% * 8.5742% (0.33 0.02 0.02) = 0.017% HN GLU- 12 - HG3 LYS+ 110 40.68 +/- 5.44 0.006% * 7.6555% (0.29 0.02 0.02) = 0.016% HN VAL 105 - QG2 VAL 87 32.23 +/- 1.16 0.017% * 2.5606% (0.10 0.02 0.02) = 0.015% HN ALA 11 - HG3 LYS+ 110 38.97 +/- 5.79 0.009% * 4.2863% (0.17 0.02 0.02) = 0.013% HN VAL 94 - HG3 LYS+ 110 42.79 +/- 4.98 0.005% * 6.1848% (0.24 0.02 0.02) = 0.010% HN THR 106 - QG2 VAL 87 34.08 +/- 1.30 0.012% * 1.4401% (0.06 0.02 0.02) = 0.006% HN ASP- 115 - QG2 VAL 87 44.53 +/- 6.16 0.004% * 1.1738% (0.05 0.02 0.02) = 0.002% Distance limit 4.36 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 440 (4.80, 0.91, 20.89 ppm): 8 chemical-shift based assignments, quality = 0.142, support = 0.0188, residual support = 0.0188: HA GLU- 18 - QG2 VAL 87 7.35 +/- 0.74 95.012% * 8.9503% (0.15 0.02 0.02) = 94.207% kept HA ASN 15 - QG2 VAL 87 12.77 +/- 1.36 3.906% * 10.4103% (0.18 0.02 0.02) = 4.505% HB THR 39 - QG2 VAL 87 16.72 +/- 0.50 0.781% * 8.2438% (0.14 0.02 0.02) = 0.713% HA LEU 23 - QG2 VAL 87 20.66 +/- 0.62 0.205% * 16.4907% (0.28 0.02 0.02) = 0.375% HA LEU 23 - HG3 LYS+ 110 27.24 +/- 4.13 0.075% * 20.9073% (0.35 0.02 0.02) = 0.174% HB THR 39 - HG3 LYS+ 110 36.14 +/- 4.18 0.011% * 10.4517% (0.18 0.02 0.02) = 0.012% HA ASN 15 - HG3 LYS+ 110 40.65 +/- 4.41 0.005% * 13.1984% (0.22 0.02 0.02) = 0.007% HA GLU- 18 - HG3 LYS+ 110 40.39 +/- 4.56 0.005% * 11.3474% (0.19 0.02 0.02) = 0.006% Distance limit 4.50 A violated in 20 structures by 2.85 A, eliminated. Peak unassigned. Peak 442 (4.13, 0.92, 21.03 ppm): 18 chemical-shift based assignments, quality = 0.828, support = 1.93, residual support = 27.0: * O T HA LYS+ 110 - HG3 LYS+ 110 2.66 +/- 0.28 68.654% * 92.3808% (0.83 1.93 27.08) = 99.859% kept O T HA VAL 87 - QG2 VAL 87 3.20 +/- 0.01 23.472% * 0.2356% (0.20 0.02 27.60) = 0.087% HB2 SER 88 - QG2 VAL 87 4.16 +/- 0.61 7.864% * 0.4389% (0.38 0.02 14.32) = 0.054% HB THR 106 - HG3 LYS+ 110 13.99 +/- 2.38 0.006% * 0.1478% (0.13 0.02 0.02) = 0.000% T HA VAL 105 - HG3 LYS+ 110 15.81 +/- 2.33 0.003% * 0.1478% (0.13 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 87 19.74 +/- 0.81 0.000% * 0.5150% (0.45 0.02 0.02) = 0.000% T HB3 SER 49 - QG2 VAL 87 21.49 +/- 0.87 0.000% * 0.5143% (0.45 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 LYS+ 110 27.06 +/- 6.07 0.000% * 0.9376% (0.81 0.02 0.02) = 0.000% HA ARG+ 53 - HG3 LYS+ 110 26.79 +/- 5.69 0.000% * 0.8843% (0.77 0.02 0.02) = 0.000% HA2 GLY 71 - HG3 LYS+ 110 36.40 +/- 6.15 0.000% * 0.9390% (0.81 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 87 19.27 +/- 0.75 0.001% * 0.1622% (0.14 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 87 23.21 +/- 1.27 0.000% * 0.4850% (0.42 0.02 0.02) = 0.000% HA THR 46 - HG3 LYS+ 110 28.96 +/- 5.04 0.000% * 0.2957% (0.26 0.02 0.02) = 0.000% T HA LYS+ 110 - QG2 VAL 87 39.51 +/- 3.15 0.000% * 0.5243% (0.45 0.02 0.02) = 0.000% T HA VAL 105 - QG2 VAL 87 32.74 +/- 0.92 0.000% * 0.0811% (0.07 0.02 0.02) = 0.000% HB2 SER 88 - HG3 LYS+ 110 49.52 +/- 5.34 0.000% * 0.8001% (0.69 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 87 35.77 +/- 1.91 0.000% * 0.0811% (0.07 0.02 0.02) = 0.000% T HA VAL 87 - HG3 LYS+ 110 49.74 +/- 4.86 0.000% * 0.4295% (0.37 0.02 0.02) = 0.000% Distance limit 3.87 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 = 10.4: * O T HA VAL 13 - QG2 VAL 13 3.13 +/- 0.15 99.845% * 98.3403% (0.73 1.93 10.37) = 99.999% kept HB3 SER 85 - QG2 VAL 13 12.51 +/- 2.92 0.121% * 0.3254% (0.23 0.02 0.02) = 0.000% HB THR 95 - QG2 VAL 13 13.81 +/- 2.10 0.029% * 0.4727% (0.34 0.02 0.02) = 0.000% HA THR 38 - QG2 VAL 13 21.08 +/- 2.38 0.002% * 0.6820% (0.49 0.02 0.02) = 0.000% HB3 SER 49 - QG2 VAL 13 19.05 +/- 2.40 0.003% * 0.1796% (0.13 0.02 0.02) = 0.000% Distance limit 4.59 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 = 0.475, support = 2.55, residual support = 8.99: * O HN GLU- 107 - HA THR 106 2.21 +/- 0.06 98.723% * 94.2817% (0.47 2.55 8.99) = 99.997% kept HN GLU- 10 - HA ILE 29 6.14 +/- 1.72 0.882% * 0.2559% (0.16 0.02 0.02) = 0.002% HN GLY 92 - HA VAL 94 6.25 +/- 0.20 0.197% * 0.1233% (0.08 0.02 0.14) = 0.000% HN GLU- 18 - HA VAL 94 6.61 +/- 0.46 0.154% * 0.0724% (0.05 0.02 0.02) = 0.000% HN GLU- 18 - HA ILE 29 9.36 +/- 0.14 0.017% * 0.3860% (0.25 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 94 10.87 +/- 2.07 0.024% * 0.0480% (0.03 0.02 0.02) = 0.000% HN GLY 92 - HA ILE 29 17.44 +/- 0.67 0.000% * 0.6580% (0.42 0.02 0.02) = 0.000% HN LYS+ 113 - HA THR 106 18.85 +/- 2.73 0.000% * 0.5126% (0.33 0.02 0.02) = 0.000% HN LEU 74 - HA ILE 29 16.96 +/- 0.41 0.000% * 0.3860% (0.25 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 94 16.20 +/- 0.51 0.001% * 0.0724% (0.05 0.02 0.02) = 0.000% HN LEU 74 - HA THR 106 23.66 +/- 2.18 0.000% * 0.4225% (0.27 0.02 0.02) = 0.000% HN GLU- 107 - HA ILE 29 27.05 +/- 2.74 0.000% * 0.6758% (0.43 0.02 0.02) = 0.000% HN LYS+ 113 - HA ILE 29 33.56 +/- 5.44 0.000% * 0.4684% (0.30 0.02 0.02) = 0.000% HN GLU- 10 - HA THR 106 31.77 +/- 2.78 0.000% * 0.2801% (0.18 0.02 0.02) = 0.000% HN GLU- 18 - HA THR 106 34.03 +/- 1.80 0.000% * 0.4225% (0.27 0.02 0.02) = 0.000% HN GLY 92 - HA THR 106 40.83 +/- 1.79 0.000% * 0.7202% (0.46 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 94 36.25 +/- 2.22 0.000% * 0.1267% (0.08 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 94 43.88 +/- 6.24 0.000% * 0.0878% (0.06 0.02 0.02) = 0.000% Distance limit 4.39 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 = 3.01, residual support = 20.6: * O HN THR 106 - HA THR 106 2.91 +/- 0.03 99.872% * 92.8653% (0.42 3.01 20.65) = 99.999% kept HN GLU- 12 - HA ILE 29 11.74 +/- 1.54 0.034% * 0.6596% (0.45 0.02 0.02) = 0.000% HN SER 49 - HA ILE 29 10.49 +/- 0.27 0.047% * 0.3386% (0.23 0.02 0.02) = 0.000% HN GLY 58 - HA ILE 29 12.58 +/- 0.86 0.017% * 0.4664% (0.32 0.02 0.02) = 0.000% HN GLY 58 - HA THR 106 15.07 +/- 3.23 0.017% * 0.3529% (0.24 0.02 0.02) = 0.000% HN LEU 67 - HA ILE 29 14.94 +/- 0.37 0.006% * 0.5658% (0.38 0.02 0.02) = 0.000% HN LYS+ 81 - HA ILE 29 17.23 +/- 0.40 0.002% * 0.5658% (0.38 0.02 0.02) = 0.000% HN ASP- 115 - HA THR 106 24.16 +/- 4.41 0.001% * 0.6016% (0.41 0.02 0.02) = 0.000% HN LEU 67 - HA THR 106 20.36 +/- 1.44 0.001% * 0.4282% (0.29 0.02 0.02) = 0.000% HN ASN 89 - HA ILE 29 18.49 +/- 1.82 0.002% * 0.2054% (0.14 0.02 0.02) = 0.000% HN SER 49 - HA THR 106 21.06 +/- 2.41 0.001% * 0.2563% (0.17 0.02 0.02) = 0.000% HN THR 106 - HA ILE 29 25.20 +/- 1.52 0.000% * 0.8164% (0.55 0.02 0.02) = 0.000% HN ASP- 115 - HA ILE 29 37.08 +/- 6.42 0.000% * 0.7950% (0.54 0.02 0.02) = 0.000% HN LYS+ 81 - HA THR 106 32.78 +/- 1.53 0.000% * 0.4282% (0.29 0.02 0.02) = 0.000% HN GLU- 12 - HA THR 106 36.63 +/- 2.64 0.000% * 0.4991% (0.34 0.02 0.02) = 0.000% HN ASN 89 - HA THR 106 42.73 +/- 2.44 0.000% * 0.1554% (0.11 0.02 0.02) = 0.000% Distance limit 4.87 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 = 0.205, support = 1.9, residual support = 5.61: * HN ASN 15 - QG2 VAL 13 3.63 +/- 0.13 99.997% * 93.9124% (0.21 1.90 5.61) = 100.000% kept HN GLU- 75 - QG2 VAL 13 22.92 +/- 1.71 0.002% * 1.5039% (0.31 0.02 0.02) = 0.000% HN MET 118 - QG2 VAL 13 42.26 +/- 9.77 0.000% * 1.3045% (0.27 0.02 0.02) = 0.000% HN CYS 121 - QG2 VAL 13 45.64 +/-10.81 0.000% * 1.4131% (0.29 0.02 0.02) = 0.000% HN LYS+ 110 - QG2 VAL 13 34.61 +/- 4.03 0.000% * 1.4131% (0.29 0.02 0.02) = 0.000% HN VAL 122 - QG2 VAL 13 47.75 +/-11.27 0.000% * 0.4530% (0.09 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 521 (7.81, 0.91, 20.50 ppm): 5 chemical-shift based assignments, quality = 0.0786, support = 0.0109, residual support = 0.0109: HN LYS+ 55 - QG2 VAL 125 42.87 +/-10.07 36.021% * 28.8995% (0.14 0.02 0.02) = 54.724% kept HN THR 46 - QG2 VAL 125 45.97 +/-11.27 20.323% * 15.2385% (0.08 0.02 0.02) = 16.281% HN LYS+ 63 - QG2 VAL 125 43.52 +/-11.47 32.629% * 8.7044% (0.04 0.02 0.02) = 14.931% HN ALA 93 - QG2 VAL 125 57.72 +/-14.48 6.045% * 30.6866% (0.15 0.02 0.02) = 9.752% HN VAL 87 - QG2 VAL 125 58.56 +/-14.06 4.981% * 16.4710% (0.08 0.02 0.02) = 4.313% Reference assignment not found: HN VAL 87 - QG2 VAL 87 Distance limit 4.77 A violated in 20 structures by 38.11 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) Peak 526 (4.20, 4.31, 61.92 ppm): Eliminated by volume filter. No tentative assignment possible. 18 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HB3 SER 49 - HA ILE 29 10.86 +/- 0.37 17.689% * 10.5708% (0.38 0.02 0.02) = 43.249% HA GLU- 109 - HA THR 106 9.64 +/- 1.09 38.054% * 2.2534% (0.08 0.02 0.02) = 19.834% HA ASP- 82 - HA VAL 94 10.75 +/- 0.43 19.678% * 2.5257% (0.09 0.02 0.02) = 11.495% HA GLU- 12 - HA ILE 29 13.24 +/- 1.57 6.687% * 5.1633% (0.19 0.02 0.02) = 7.986% HA VAL 65 - HA ILE 29 13.97 +/- 0.35 3.842% * 7.7888% (0.28 0.02 0.02) = 6.921% HA VAL 65 - HA THR 106 15.63 +/- 0.87 1.982% * 8.2684% (0.30 0.02 0.02) = 3.790% T HA GLU- 12 - HA VAL 94 13.98 +/- 2.33 8.216% * 1.1349% (0.04 0.02 0.02) = 2.157% HA ASP- 82 - HA ILE 29 19.47 +/- 0.50 0.535% * 11.4912% (0.41 0.02 0.02) = 1.423% HA VAL 73 - HA ILE 29 18.01 +/- 0.39 0.840% * 6.6965% (0.24 0.02 0.02) = 1.302% T HB3 SER 49 - HA THR 106 23.08 +/- 2.83 0.252% * 11.2217% (0.40 0.02 0.02) = 0.655% HA VAL 73 - HA VAL 94 16.99 +/- 0.47 1.225% * 1.4718% (0.05 0.02 0.02) = 0.417% HA VAL 73 - HA THR 106 23.44 +/- 2.55 0.230% * 7.1088% (0.26 0.02 0.02) = 0.378% T HB3 SER 49 - HA VAL 94 21.22 +/- 0.55 0.317% * 2.3234% (0.08 0.02 0.02) = 0.170% HA VAL 65 - HA VAL 94 20.75 +/- 0.27 0.362% * 1.7119% (0.06 0.02 0.02) = 0.143% HA ASP- 82 - HA THR 106 36.04 +/- 1.78 0.013% * 12.1987% (0.44 0.02 0.02) = 0.037% HA GLU- 109 - HA ILE 29 28.79 +/- 3.54 0.059% * 2.1227% (0.08 0.02 0.02) = 0.029% T HA GLU- 12 - HA THR 106 37.76 +/- 2.68 0.010% * 5.4812% (0.20 0.02 0.02) = 0.013% HA GLU- 109 - HA VAL 94 38.99 +/- 3.21 0.008% * 0.4666% (0.02 0.02 0.02) = 0.001% Peak unassigned. Peak 529 (1.87, 4.27, 61.86 ppm): 36 chemical-shift based assignments, quality = 0.603, support = 4.0, residual support = 76.5: * O HB VAL 94 - HA VAL 94 2.84 +/- 0.30 94.910% * 93.2226% (0.60 4.00 76.48) = 99.989% kept HB2 PRO 104 - HA THR 106 5.42 +/- 0.31 2.318% * 0.2093% (0.27 0.02 0.02) = 0.005% HD2 PRO 59 - HA SER 49 6.15 +/- 0.82 1.473% * 0.1503% (0.19 0.02 0.02) = 0.003% HB3 ARG+ 84 - HA VAL 94 7.96 +/- 0.62 0.257% * 0.4960% (0.64 0.02 0.02) = 0.001% HG2 GLU- 18 - HA VAL 94 7.24 +/- 0.60 0.409% * 0.1340% (0.17 0.02 0.02) = 0.001% HB3 GLN 16 - HA VAL 94 7.83 +/- 1.11 0.334% * 0.1340% (0.17 0.02 0.02) = 0.001% HD3 PRO 52 - HA SER 49 8.37 +/- 0.32 0.171% * 0.1503% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA THR 106 12.62 +/- 2.93 0.038% * 0.1832% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA SER 49 10.23 +/- 0.58 0.054% * 0.0949% (0.12 0.02 0.02) = 0.000% HD2 PRO 59 - HA THR 106 16.13 +/- 2.45 0.005% * 0.2902% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA VAL 94 15.84 +/- 0.54 0.004% * 0.3259% (0.42 0.02 0.02) = 0.000% HD3 PRO 52 - HA VAL 94 17.47 +/- 1.03 0.002% * 0.4819% (0.62 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 106 17.65 +/- 3.30 0.006% * 0.0659% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA THR 106 16.53 +/- 1.53 0.005% * 0.0807% (0.10 0.02 0.02) = 0.000% HD2 PRO 59 - HA VAL 94 21.96 +/- 0.48 0.001% * 0.4819% (0.62 0.02 0.02) = 0.000% HD3 PRO 52 - HA THR 106 21.43 +/- 2.48 0.001% * 0.2902% (0.38 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA SER 49 18.93 +/- 0.86 0.001% * 0.1547% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA SER 49 15.62 +/- 0.39 0.004% * 0.0418% (0.05 0.02 0.02) = 0.000% HB2 PRO 104 - HA SER 49 19.53 +/- 1.58 0.001% * 0.1084% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA VAL 94 20.96 +/- 0.34 0.001% * 0.1340% (0.17 0.02 0.02) = 0.000% HG2 GLU- 18 - HA SER 49 18.34 +/- 0.50 0.002% * 0.0418% (0.05 0.02 0.02) = 0.000% HB VAL 94 - HA SER 49 22.28 +/- 0.76 0.000% * 0.1454% (0.19 0.02 0.02) = 0.000% HB3 GLN 16 - HA SER 49 18.43 +/- 0.96 0.001% * 0.0418% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA THR 106 36.41 +/- 7.55 0.000% * 0.2223% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA VAL 94 27.63 +/- 0.85 0.000% * 0.3042% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA THR 106 27.92 +/- 2.82 0.000% * 0.1963% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA SER 49 23.86 +/- 0.25 0.000% * 0.1017% (0.13 0.02 0.02) = 0.000% HB2 PRO 104 - HA VAL 94 32.11 +/- 0.66 0.000% * 0.3476% (0.45 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 49 26.35 +/- 5.71 0.000% * 0.0341% (0.04 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA THR 106 33.79 +/- 1.86 0.000% * 0.2987% (0.39 0.02 0.02) = 0.000% HB VAL 94 - HA THR 106 34.62 +/- 1.89 0.000% * 0.2807% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA VAL 94 56.14 +/-14.66 0.000% * 0.3691% (0.48 0.02 0.02) = 0.000% HB3 GLN 16 - HA THR 106 32.65 +/- 2.34 0.000% * 0.0807% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA SER 49 41.19 +/- 9.33 0.000% * 0.1151% (0.15 0.02 0.02) = 0.000% HG2 GLU- 18 - HA THR 106 35.03 +/- 1.82 0.000% * 0.0807% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 94 43.11 +/- 5.86 0.000% * 0.1094% (0.14 0.02 0.02) = 0.000% Distance limit 4.96 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 = 20.6: * O T QG2 THR 106 - HA THR 106 2.48 +/- 0.08 99.955% * 95.9646% (0.43 2.43 20.65) = 100.000% kept HB2 LEU 43 - HA ILE 29 11.65 +/- 0.81 0.010% * 0.4404% (0.24 0.02 0.02) = 0.000% HG3 PRO 59 - HA ILE 29 11.22 +/- 0.61 0.012% * 0.3284% (0.18 0.02 0.02) = 0.000% QB ALA 33 - HA ILE 29 10.41 +/- 0.10 0.019% * 0.0783% (0.04 0.02 0.02) = 0.000% HG3 PRO 59 - HA THR 106 16.32 +/- 1.87 0.002% * 0.5398% (0.29 0.02 0.02) = 0.000% HB2 LEU 74 - HA ILE 29 15.61 +/- 0.41 0.002% * 0.4976% (0.27 0.02 0.02) = 0.000% HB2 LEU 74 - HA THR 106 24.33 +/- 1.70 0.000% * 0.8180% (0.44 0.02 0.02) = 0.000% T QG2 THR 106 - HA ILE 29 22.92 +/- 2.04 0.000% * 0.4802% (0.26 0.02 0.02) = 0.000% HB2 LEU 43 - HA THR 106 24.78 +/- 1.05 0.000% * 0.7239% (0.39 0.02 0.02) = 0.000% QB ALA 33 - HA THR 106 29.73 +/- 1.36 0.000% * 0.1288% (0.07 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.436, support = 3.3, residual support = 61.2: * O QG2 ILE 29 - HA ILE 29 2.64 +/- 0.03 83.739% * 52.5488% (0.47 3.53 65.51) = 93.484% kept QD1 LEU 17 - HA ILE 29 3.98 +/- 0.04 7.104% * 42.8568% (0.47 2.88 38.94) = 6.468% QG2 VAL 105 - HA THR 106 3.99 +/- 0.15 7.216% * 0.2553% (0.40 0.02 1.72) = 0.039% QG1 VAL 105 - HA THR 106 5.49 +/- 0.37 1.177% * 0.2716% (0.43 0.02 1.72) = 0.007% QG2 VAL 99 - HA ILE 29 6.67 +/- 0.26 0.336% * 0.1746% (0.27 0.02 0.02) = 0.001% QD1 LEU 17 - HA VAL 94 6.75 +/- 0.38 0.328% * 0.0544% (0.09 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 94 9.95 +/- 0.37 0.030% * 0.0544% (0.09 0.02 0.02) = 0.000% QG2 VAL 62 - HA ILE 29 14.12 +/- 0.53 0.004% * 0.3252% (0.51 0.02 0.02) = 0.000% QG2 VAL 80 - HA ILE 29 12.23 +/- 0.36 0.009% * 0.1364% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA THR 106 13.47 +/- 1.45 0.007% * 0.1548% (0.24 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 94 10.23 +/- 0.39 0.026% * 0.0249% (0.04 0.02 0.02) = 0.000% QG2 VAL 62 - HA THR 106 16.34 +/- 1.35 0.002% * 0.2884% (0.45 0.02 0.02) = 0.000% QG2 VAL 73 - HA THR 106 18.61 +/- 2.53 0.002% * 0.2716% (0.43 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 94 11.43 +/- 0.43 0.013% * 0.0319% (0.05 0.02 0.02) = 0.000% QG2 VAL 73 - HA ILE 29 16.72 +/- 0.76 0.001% * 0.3063% (0.48 0.02 0.02) = 0.000% QG1 VAL 105 - HA ILE 29 18.17 +/- 2.58 0.001% * 0.3063% (0.48 0.02 0.02) = 0.000% HG12 ILE 68 - HA ILE 29 16.71 +/- 0.31 0.001% * 0.2012% (0.32 0.02 0.02) = 0.000% QG2 VAL 105 - HA ILE 29 19.37 +/- 2.70 0.001% * 0.2878% (0.45 0.02 0.02) = 0.000% QG2 VAL 99 - HA THR 106 18.14 +/- 1.36 0.001% * 0.1548% (0.24 0.02 0.02) = 0.000% HG12 ILE 68 - HA THR 106 21.31 +/- 2.40 0.001% * 0.1785% (0.28 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 94 16.36 +/- 0.42 0.001% * 0.0560% (0.09 0.02 0.02) = 0.000% QG2 ILE 29 - HA THR 106 22.71 +/- 1.64 0.000% * 0.2639% (0.41 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 94 17.42 +/- 0.30 0.001% * 0.0368% (0.06 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 94 19.02 +/- 0.48 0.001% * 0.0594% (0.09 0.02 0.02) = 0.000% QD1 LEU 17 - HA THR 106 24.79 +/- 1.55 0.000% * 0.2639% (0.41 0.02 0.02) = 0.000% QG2 VAL 80 - HA THR 106 25.73 +/- 1.19 0.000% * 0.1210% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA ILE 29 31.33 +/- 4.69 0.000% * 0.1746% (0.27 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 94 25.37 +/- 1.43 0.000% * 0.0560% (0.09 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 94 26.87 +/- 1.43 0.000% * 0.0526% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 94 41.45 +/- 4.61 0.000% * 0.0319% (0.05 0.02 0.02) = 0.000% Distance limit 4.13 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 = 2.06, residual support = 13.7: * O HN GLY 30 - HA ILE 29 2.33 +/- 0.03 99.888% * 97.7011% (0.66 2.06 13.73) = 100.000% kept HN GLU- 54 - HA ILE 29 7.38 +/- 0.46 0.107% * 0.2420% (0.17 0.02 0.02) = 0.000% HN GLY 30 - HA VAL 94 13.72 +/- 0.44 0.002% * 0.2529% (0.18 0.02 0.02) = 0.000% HN THR 79 - HA VAL 94 14.18 +/- 0.62 0.002% * 0.2814% (0.20 0.02 0.02) = 0.000% HN THR 79 - HA ILE 29 19.70 +/- 0.35 0.000% * 1.0559% (0.74 0.02 0.02) = 0.000% HN GLU- 54 - HA VAL 94 19.37 +/- 0.91 0.000% * 0.0645% (0.05 0.02 0.02) = 0.000% HN GLY 30 - HA THR 106 27.54 +/- 2.31 0.000% * 0.1699% (0.12 0.02 0.02) = 0.000% HN GLU- 54 - HA THR 106 23.51 +/- 3.06 0.000% * 0.0433% (0.03 0.02 0.02) = 0.000% HN THR 79 - HA THR 106 32.23 +/- 1.82 0.000% * 0.1890% (0.13 0.02 0.02) = 0.000% Distance limit 4.09 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 = 1.88, residual support = 6.94: * O HN LYS+ 60 - HA PRO 59 2.54 +/- 0.20 99.558% * 84.2277% (0.21 1.88 6.94) = 99.995% kept HN ASN 57 - HA PRO 59 7.87 +/- 0.53 0.137% * 1.2582% (0.30 0.02 0.02) = 0.002% HN ASN 57 - HA SER 49 8.84 +/- 2.23 0.198% * 0.4987% (0.12 0.02 0.02) = 0.001% HN LYS+ 32 - HA VAL 94 10.00 +/- 0.48 0.030% * 3.2168% (0.76 0.02 0.02) = 0.001% HN LYS+ 60 - HA SER 49 9.19 +/- 0.39 0.053% * 0.3550% (0.08 0.02 0.02) = 0.000% HN LYS+ 60 - HA THR 106 13.24 +/- 2.08 0.010% * 0.4540% (0.11 0.02 0.02) = 0.000% HN SER 69 - HA VAL 94 13.67 +/- 0.42 0.005% * 0.7098% (0.17 0.02 0.02) = 0.000% HN ASN 57 - HA THR 106 16.62 +/- 3.88 0.005% * 0.6378% (0.15 0.02 0.02) = 0.000% HN LYS+ 32 - HA SER 49 14.89 +/- 0.27 0.003% * 0.4635% (0.11 0.02 0.02) = 0.000% HN ASN 57 - HA VAL 94 24.53 +/- 1.44 0.000% * 3.4616% (0.82 0.02 0.02) = 0.000% HN LYS+ 32 - HA PRO 59 20.59 +/- 0.45 0.000% * 1.1692% (0.28 0.02 0.02) = 0.000% HN LYS+ 60 - HA VAL 94 24.95 +/- 0.65 0.000% * 2.4639% (0.58 0.02 0.02) = 0.000% HN SER 69 - HA PRO 59 17.50 +/- 0.51 0.001% * 0.2580% (0.06 0.02 0.02) = 0.000% HN SER 69 - HA SER 49 20.26 +/- 0.36 0.000% * 0.1023% (0.02 0.02 0.02) = 0.000% HN SER 69 - HA THR 106 25.68 +/- 2.37 0.000% * 0.1308% (0.03 0.02 0.02) = 0.000% HN LYS+ 32 - HA THR 106 32.47 +/- 1.91 0.000% * 0.5927% (0.14 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.23, 4.22, 61.70 ppm): 22 chemical-shift based assignments, quality = 0.438, support = 4.82, residual support = 18.8: * O HN SER 49 - HA SER 49 2.88 +/- 0.03 95.591% * 95.9323% (0.44 4.82 18.82) = 99.989% kept HN GLY 58 - HA PRO 59 5.14 +/- 0.39 3.361% * 0.2086% (0.23 0.02 19.70) = 0.008% HN GLY 58 - HA SER 49 8.01 +/- 1.73 0.510% * 0.4051% (0.45 0.02 0.02) = 0.002% HN VAL 105 - HA PRO 59 9.19 +/- 2.53 0.268% * 0.1018% (0.11 0.02 0.02) = 0.000% HN SER 49 - HA PRO 59 9.17 +/- 0.34 0.096% * 0.2049% (0.23 0.02 0.02) = 0.000% HN GLU- 45 - HA SER 49 9.66 +/- 0.40 0.069% * 0.1129% (0.12 0.02 0.02) = 0.000% HN LEU 67 - HA PRO 59 11.49 +/- 0.45 0.025% * 0.2018% (0.22 0.02 0.02) = 0.000% HN THR 106 - HA PRO 59 11.64 +/- 2.05 0.037% * 0.0937% (0.10 0.02 0.02) = 0.000% HN LEU 67 - HA SER 49 15.16 +/- 0.37 0.005% * 0.3918% (0.43 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 59 11.17 +/- 0.35 0.029% * 0.0581% (0.06 0.02 0.02) = 0.000% HN VAL 105 - HA SER 49 17.76 +/- 2.94 0.003% * 0.1976% (0.22 0.02 0.02) = 0.000% HN LYS+ 81 - HA SER 49 19.97 +/- 0.33 0.001% * 0.3918% (0.43 0.02 0.02) = 0.000% HN THR 106 - HA SER 49 19.40 +/- 2.78 0.001% * 0.1820% (0.20 0.02 0.02) = 0.000% HN GLU- 12 - HA SER 49 21.46 +/- 1.70 0.001% * 0.3641% (0.40 0.02 0.02) = 0.000% HN ALA 11 - HA SER 49 19.39 +/- 1.83 0.001% * 0.1385% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 59 22.29 +/- 0.54 0.000% * 0.2018% (0.22 0.02 0.02) = 0.000% HN VAL 94 - HA SER 49 24.25 +/- 0.30 0.000% * 0.2136% (0.23 0.02 0.02) = 0.000% HN GLU- 12 - HA PRO 59 25.85 +/- 1.83 0.000% * 0.1875% (0.21 0.02 0.02) = 0.000% HN ALA 11 - HA PRO 59 23.86 +/- 2.40 0.000% * 0.0713% (0.08 0.02 0.02) = 0.000% HN ASP- 115 - HA SER 49 31.13 +/- 5.70 0.000% * 0.1524% (0.17 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 59 25.92 +/- 0.60 0.000% * 0.1100% (0.12 0.02 0.02) = 0.000% HN ASP- 115 - HA PRO 59 29.10 +/- 4.91 0.000% * 0.0785% (0.09 0.02 0.02) = 0.000% Distance limit 4.74 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) HA SER 49 - HA SER 49 (0.03) Peak 550 (4.04, 4.23, 61.72 ppm): 12 chemical-shift based assignments, quality = 0.138, support = 2.18, residual support = 12.5: * O T HB2 SER 49 - HA SER 49 2.88 +/- 0.11 48.171% * 65.3068% (0.21 3.29 18.82) = 66.353% kept O T HB3 SER 49 - HA SER 49 2.85 +/- 0.11 51.797% * 30.7974% (0.16 2.00 18.82) = 33.646% T HB2 SER 49 - HA PRO 59 10.84 +/- 0.44 0.017% * 0.1862% (0.10 0.02 0.02) = 0.000% T HB3 SER 49 - HA PRO 59 11.65 +/- 0.57 0.011% * 0.1446% (0.08 0.02 0.02) = 0.000% HB THR 38 - HA SER 49 15.56 +/- 0.43 0.002% * 0.6410% (0.34 0.02 0.02) = 0.000% T HB3 SER 85 - HA SER 49 22.81 +/- 0.88 0.000% * 1.0475% (0.55 0.02 0.02) = 0.000% HB THR 38 - HA PRO 59 19.89 +/- 0.40 0.000% * 0.3010% (0.16 0.02 0.02) = 0.000% T HB3 SER 85 - HA PRO 59 26.63 +/- 0.80 0.000% * 0.4918% (0.26 0.02 0.02) = 0.000% HA VAL 13 - HA SER 49 24.58 +/- 2.05 0.000% * 0.2635% (0.14 0.02 0.02) = 0.000% HA VAL 13 - HA PRO 59 28.78 +/- 1.84 0.000% * 0.1237% (0.06 0.02 0.02) = 0.000% T HA VAL 125 - HA PRO 59 49.83 +/-11.92 0.000% * 0.2225% (0.12 0.02 0.02) = 0.000% T HA VAL 125 - HA SER 49 50.77 +/-10.78 0.000% * 0.4738% (0.25 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.209, support = 0.0196, residual support = 0.0196: HB3 TYR 83 - HA VAL 94 6.89 +/- 0.52 98.148% * 46.3642% (0.21 0.02 0.02) = 97.863% kept HB3 TYR 83 - HA ILE 29 13.73 +/- 0.56 1.852% * 53.6358% (0.25 0.02 0.02) = 2.137% Distance limit 4.97 A violated in 20 structures by 1.92 A, eliminated. Peak unassigned. Peak 553 (2.02, 4.27, 61.68 ppm): 60 chemical-shift based assignments, quality = 0.118, support = 0.307, residual support = 0.371: T HG3 GLU- 64 - HA PRO 59 3.00 +/- 0.87 72.647% * 14.1608% (0.18 0.48 0.58) = 64.253% kept T HB3 GLU- 64 - HA PRO 59 4.27 +/- 0.70 16.754% * 33.3745% (0.21 0.98 0.58) = 34.925% * T HB2 GLU- 18 - HA VAL 94 5.52 +/- 0.66 2.222% * 2.6697% (0.83 0.02 0.02) = 0.370% HB3 GLU- 107 - HA THR 106 4.63 +/- 0.56 7.407% * 0.6952% (0.22 0.02 8.99) = 0.322% HB3 GLU- 10 - HA VAL 94 11.69 +/- 3.29 0.593% * 2.8411% (0.88 0.02 0.02) = 0.105% T HB2 HIS+ 14 - HA VAL 94 11.76 +/- 2.48 0.083% * 2.3521% (0.73 0.02 0.02) = 0.012% HB3 PRO 31 - HA VAL 94 11.55 +/- 0.53 0.024% * 2.9702% (0.92 0.02 0.02) = 0.004% HG3 PRO 86 - HA VAL 94 9.89 +/- 0.67 0.072% * 0.5390% (0.17 0.02 0.02) = 0.002% T HB3 GLU- 107 - HA PRO 59 14.49 +/- 3.27 0.024% * 0.7376% (0.23 0.02 0.02) = 0.001% T HB3 GLU- 64 - HA THR 106 13.01 +/- 1.52 0.019% * 0.6432% (0.20 0.02 0.02) = 0.001% T HG3 GLU- 64 - HA THR 106 12.62 +/- 1.53 0.021% * 0.5579% (0.17 0.02 0.02) = 0.001% HB3 LYS+ 110 - HA THR 106 12.55 +/- 1.04 0.020% * 0.3391% (0.11 0.02 0.02) = 0.000% T HB3 GLU- 54 - HA PRO 59 13.67 +/- 1.02 0.010% * 0.6175% (0.19 0.02 0.02) = 0.000% T HB3 GLU- 64 - HA SER 49 11.39 +/- 0.45 0.026% * 0.2111% (0.07 0.02 0.02) = 0.000% HG3 GLU- 64 - HA SER 49 11.09 +/- 0.73 0.029% * 0.1831% (0.06 0.02 0.02) = 0.000% HG3 PRO 112 - HA THR 106 16.84 +/- 3.30 0.009% * 0.5819% (0.18 0.02 0.02) = 0.000% T HB3 GLU- 54 - HA VAL 94 19.66 +/- 0.96 0.001% * 2.5707% (0.80 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 94 18.33 +/- 0.48 0.002% * 1.2555% (0.39 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 106 17.65 +/- 3.30 0.004% * 0.4141% (0.13 0.02 0.02) = 0.000% T HB3 GLU- 54 - HA SER 49 13.85 +/- 0.55 0.008% * 0.1910% (0.06 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 59 15.04 +/- 0.52 0.005% * 0.3016% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA PRO 59 19.87 +/- 3.89 0.003% * 0.3598% (0.11 0.02 0.02) = 0.000% T HG3 GLU- 64 - HA VAL 94 24.66 +/- 0.85 0.000% * 2.4644% (0.77 0.02 0.02) = 0.000% T HB3 GLU- 64 - HA VAL 94 25.07 +/- 0.58 0.000% * 2.8411% (0.88 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA SER 49 20.94 +/- 4.75 0.002% * 0.2282% (0.07 0.02 0.02) = 0.000% T HB3 GLU- 10 - HA SER 49 17.31 +/- 2.05 0.002% * 0.2111% (0.07 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 49 17.05 +/- 0.24 0.002% * 0.2207% (0.07 0.02 0.02) = 0.000% HG3 PRO 112 - HA PRO 59 22.86 +/- 4.67 0.001% * 0.6175% (0.19 0.02 0.02) = 0.000% HB3 GLU- 54 - HA THR 106 22.45 +/- 2.81 0.001% * 0.5819% (0.18 0.02 0.02) = 0.000% T HB3 GLU- 10 - HA PRO 59 21.79 +/- 2.16 0.001% * 0.6824% (0.21 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA SER 49 18.55 +/- 1.05 0.001% * 0.1984% (0.06 0.02 0.02) = 0.000% HB3 PRO 31 - HA PRO 59 22.90 +/- 0.54 0.000% * 0.7135% (0.22 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA PRO 59 22.66 +/- 0.93 0.000% * 0.6413% (0.20 0.02 0.02) = 0.000% HG2 PRO 112 - HA PRO 59 23.33 +/- 4.45 0.001% * 0.4394% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA SER 49 17.11 +/- 0.33 0.002% * 0.0933% (0.03 0.02 0.02) = 0.000% HG2 PRO 116 - HA THR 106 27.42 +/- 5.23 0.000% * 0.6906% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA SER 49 24.19 +/- 5.96 0.001% * 0.1113% (0.03 0.02 0.02) = 0.000% HG3 PRO 112 - HA SER 49 26.15 +/- 6.09 0.001% * 0.1910% (0.06 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA PRO 59 26.79 +/- 1.64 0.000% * 0.5650% (0.18 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA SER 49 22.73 +/- 2.26 0.001% * 0.1748% (0.05 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA THR 106 23.56 +/- 1.57 0.000% * 0.2842% (0.09 0.02 0.02) = 0.000% HB3 GLU- 107 - HA VAL 94 36.52 +/- 2.74 0.000% * 3.0709% (0.95 0.02 0.02) = 0.000% HG2 PRO 116 - HA PRO 59 31.58 +/- 6.17 0.000% * 0.7327% (0.23 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 49 26.35 +/- 5.71 0.000% * 0.1359% (0.04 0.02 0.02) = 0.000% HB3 MET 118 - HA THR 106 32.75 +/- 6.31 0.000% * 0.5325% (0.17 0.02 0.02) = 0.000% HB3 GLU- 10 - HA THR 106 32.89 +/- 3.12 0.000% * 0.6432% (0.20 0.02 0.02) = 0.000% HB3 PRO 31 - HA THR 106 34.50 +/- 2.19 0.000% * 0.6724% (0.21 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA THR 106 34.21 +/- 1.74 0.000% * 0.6044% (0.19 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 94 42.88 +/- 5.94 0.000% * 2.5707% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 94 40.77 +/- 4.57 0.000% * 1.4981% (0.47 0.02 0.02) = 0.000% HB3 MET 118 - HA PRO 59 36.52 +/- 7.40 0.000% * 0.5650% (0.18 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 49 33.36 +/- 6.24 0.000% * 0.2267% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 94 43.11 +/- 5.86 0.000% * 1.8292% (0.57 0.02 0.02) = 0.000% HG2 PRO 116 - HA VAL 94 49.17 +/- 9.59 0.000% * 3.0505% (0.95 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA THR 106 37.78 +/- 2.01 0.000% * 0.5325% (0.17 0.02 0.02) = 0.000% HG3 PRO 86 - HA PRO 59 29.51 +/- 0.71 0.000% * 0.1295% (0.04 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 94 53.13 +/-11.75 0.000% * 2.3521% (0.73 0.02 0.02) = 0.000% HG3 PRO 86 - HA SER 49 26.25 +/- 0.91 0.000% * 0.0401% (0.01 0.02 0.02) = 0.000% HB3 MET 118 - HA SER 49 37.90 +/- 7.09 0.000% * 0.1748% (0.05 0.02 0.02) = 0.000% HG3 PRO 86 - HA THR 106 40.26 +/- 1.58 0.000% * 0.1220% (0.04 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 554 (1.96, 4.30, 61.72 ppm): Eliminated by volume filter. No tentative assignment possible. 45 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 PRO 104 - HA THR 106 7.02 +/- 0.80 19.641% * 2.0216% (0.31 0.02 0.02) = 29.920% HB2 LYS+ 108 - HA THR 106 6.33 +/- 0.95 33.272% * 0.7792% (0.12 0.02 0.02) = 19.537% HB2 GLU- 10 - HA ILE 29 7.52 +/- 2.16 25.968% * 0.8831% (0.14 0.02 0.02) = 17.282% HG3 PRO 31 - HA ILE 29 8.58 +/- 0.09 5.037% * 3.4715% (0.54 0.02 0.02) = 13.177% HB3 LYS+ 55 - HA ILE 29 9.46 +/- 0.71 2.842% * 3.2404% (0.50 0.02 0.02) = 6.940% HB3 GLU- 109 - HA THR 106 10.62 +/- 1.57 2.297% * 2.4746% (0.38 0.02 0.02) = 4.284% HB2 GLU- 10 - HA VAL 94 11.24 +/- 3.16 7.251% * 0.4277% (0.07 0.02 0.02) = 2.337% HB3 GLU- 56 - HA ILE 29 12.92 +/- 1.40 0.558% * 3.9316% (0.61 0.02 0.02) = 1.653% HB2 PRO 86 - HA VAL 94 11.06 +/- 0.55 1.103% * 1.3494% (0.21 0.02 0.02) = 1.122% HB VAL 13 - HA VAL 94 14.96 +/- 2.93 0.454% * 2.5591% (0.40 0.02 0.02) = 0.875% HB VAL 13 - HA ILE 29 15.42 +/- 1.62 0.212% * 5.2836% (0.82 0.02 0.02) = 0.845% HG3 PRO 31 - HA VAL 94 13.68 +/- 0.53 0.331% * 1.6815% (0.26 0.02 0.02) = 0.420% HB3 GLU- 56 - HA THR 106 18.78 +/- 3.94 0.207% * 1.7342% (0.27 0.02 0.02) = 0.271% HB2 PRO 35 - HA VAL 94 15.37 +/- 0.69 0.153% * 2.3156% (0.36 0.02 0.02) = 0.266% HB2 PRO 35 - HA ILE 29 17.95 +/- 0.24 0.060% * 4.7808% (0.74 0.02 0.02) = 0.216% HG2 PRO 112 - HA THR 106 17.65 +/- 3.30 0.177% * 1.0894% (0.17 0.02 0.02) = 0.145% HB VAL 73 - HA ILE 29 19.95 +/- 0.84 0.034% * 4.9648% (0.77 0.02 0.02) = 0.127% HG3 PRO 116 - HA THR 106 26.68 +/- 5.15 0.058% * 2.2642% (0.35 0.02 0.02) = 0.099% HB3 LYS+ 55 - HA THR 106 18.95 +/- 3.14 0.075% * 1.4293% (0.22 0.02 0.02) = 0.081% HB VAL 73 - HA VAL 94 19.29 +/- 0.56 0.040% * 2.4047% (0.37 0.02 0.02) = 0.072% HB2 GLU- 75 - HA ILE 29 19.19 +/- 0.52 0.040% * 2.1481% (0.33 0.02 0.02) = 0.065% HB2 PRO 86 - HA ILE 29 20.41 +/- 0.94 0.030% * 2.7860% (0.43 0.02 0.02) = 0.062% HG3 PRO 104 - HA ILE 29 24.19 +/- 1.57 0.011% * 4.5831% (0.71 0.02 0.02) = 0.038% HB VAL 73 - HA THR 106 22.88 +/- 2.67 0.022% * 2.1899% (0.34 0.02 0.02) = 0.036% T HB2 GLU- 75 - HA VAL 94 19.44 +/- 0.44 0.037% * 1.0405% (0.16 0.02 0.02) = 0.029% HB3 LYS+ 55 - HA VAL 94 21.62 +/- 1.19 0.020% * 1.5695% (0.24 0.02 0.02) = 0.024% HB3 GLU- 109 - HA ILE 29 28.80 +/- 3.85 0.004% * 5.6103% (0.87 0.02 0.02) = 0.018% T HB3 GLU- 56 - HA VAL 94 24.98 +/- 1.08 0.009% * 1.9043% (0.30 0.02 0.02) = 0.013% HB2 GLU- 75 - HA THR 106 23.40 +/- 1.91 0.015% * 0.9475% (0.15 0.02 0.02) = 0.011% HB2 LYS+ 108 - HA ILE 29 28.50 +/- 3.97 0.005% * 1.7666% (0.27 0.02 0.02) = 0.007% HB2 PRO 116 - HA THR 106 28.34 +/- 5.55 0.022% * 0.3895% (0.06 0.02 0.02) = 0.006% HG3 PRO 116 - HA ILE 29 38.41 +/- 7.51 0.002% * 5.1331% (0.80 0.02 0.02) = 0.006% HG2 PRO 112 - HA ILE 29 32.89 +/- 5.28 0.003% * 2.4699% (0.38 0.02 0.02) = 0.005% HG3 PRO 104 - HA VAL 94 32.03 +/- 1.49 0.002% * 2.2198% (0.34 0.02 0.02) = 0.003% HG3 PRO 31 - HA THR 106 34.20 +/- 2.41 0.001% * 1.5313% (0.24 0.02 0.02) = 0.002% HB2 PRO 35 - HA THR 106 36.14 +/- 1.54 0.001% * 2.1088% (0.33 0.02 0.02) = 0.001% T HB3 GLU- 109 - HA VAL 94 39.23 +/- 3.79 0.001% * 2.7174% (0.42 0.02 0.02) = 0.001% HB2 PRO 116 - HA ILE 29 39.66 +/- 8.12 0.002% * 0.8831% (0.14 0.02 0.02) = 0.001% HB VAL 13 - HA THR 106 39.93 +/- 1.86 0.000% * 2.3305% (0.36 0.02 0.02) = 0.001% HG3 PRO 116 - HA VAL 94 48.72 +/- 9.07 0.000% * 2.4862% (0.39 0.02 0.02) = 0.001% HB2 GLU- 10 - HA THR 106 32.57 +/- 3.47 0.002% * 0.3895% (0.06 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA VAL 94 38.09 +/- 3.03 0.001% * 0.8556% (0.13 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 94 43.11 +/- 5.86 0.000% * 1.1963% (0.19 0.02 0.02) = 0.000% HB2 PRO 86 - HA THR 106 40.90 +/- 1.70 0.000% * 1.2289% (0.19 0.02 0.02) = 0.000% HB2 PRO 116 - HA VAL 94 49.93 +/- 9.80 0.000% * 0.4277% (0.07 0.02 0.02) = 0.000% 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 50.46 +/-13.58 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 4.54 A violated in 20 structures by 45.92 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 = 0.339, support = 4.22, residual support = 76.5: * O T QG1 VAL 94 - HA VAL 94 2.40 +/- 0.26 99.199% * 91.7473% (0.34 4.22 76.48) = 99.998% kept T QD2 LEU 17 - HA VAL 94 6.58 +/- 0.37 0.357% * 0.2291% (0.18 0.02 0.02) = 0.001% QG2 VAL 13 - HA VAL 94 11.65 +/- 2.49 0.032% * 1.1551% (0.90 0.02 0.02) = 0.000% QD1 ILE 29 - HA SER 49 6.90 +/- 0.19 0.229% * 0.1038% (0.08 0.02 0.02) = 0.000% QD1 LEU 90 - HA VAL 94 9.79 +/- 1.00 0.033% * 0.5190% (0.41 0.02 0.02) = 0.000% QG1 VAL 13 - HA VAL 94 12.53 +/- 2.61 0.021% * 0.7489% (0.58 0.02 0.02) = 0.000% QG2 ILE 100 - HA PRO 59 8.57 +/- 0.59 0.073% * 0.1207% (0.09 0.02 0.02) = 0.000% QD1 ILE 29 - HA VAL 94 12.04 +/- 0.35 0.008% * 0.7489% (0.58 0.02 0.02) = 0.000% QD1 ILE 29 - HA PRO 59 10.23 +/- 0.44 0.021% * 0.1900% (0.15 0.02 0.02) = 0.000% QG2 ILE 100 - HA THR 106 13.55 +/- 1.89 0.008% * 0.1152% (0.09 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 94 17.51 +/- 0.39 0.001% * 0.4759% (0.37 0.02 0.02) = 0.000% QD2 LEU 17 - HA SER 49 11.68 +/- 0.20 0.009% * 0.0317% (0.02 0.02 0.02) = 0.000% QG2 ILE 100 - HA SER 49 14.33 +/- 0.37 0.003% * 0.0659% (0.05 0.02 0.02) = 0.000% QD2 LEU 17 - HA PRO 59 15.02 +/- 0.41 0.002% * 0.0581% (0.05 0.02 0.02) = 0.000% QG2 VAL 13 - HA SER 49 19.45 +/- 2.36 0.001% * 0.1600% (0.12 0.02 0.02) = 0.000% QD1 ILE 29 - HA THR 106 20.18 +/- 1.76 0.000% * 0.1812% (0.14 0.02 0.02) = 0.000% QG2 VAL 13 - HA PRO 59 23.18 +/- 1.88 0.000% * 0.2930% (0.23 0.02 0.02) = 0.000% QG1 VAL 13 - HA SER 49 20.85 +/- 2.42 0.000% * 0.1038% (0.08 0.02 0.02) = 0.000% QG1 VAL 94 - HA PRO 59 21.01 +/- 0.66 0.000% * 0.1102% (0.09 0.02 0.02) = 0.000% QG1 VAL 94 - HA SER 49 18.89 +/- 0.55 0.000% * 0.0602% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA THR 106 29.99 +/- 5.93 0.000% * 0.2430% (0.19 0.02 0.02) = 0.000% QG1 VAL 13 - HA PRO 59 24.52 +/- 1.87 0.000% * 0.1900% (0.15 0.02 0.02) = 0.000% QD1 LEU 90 - HA SER 49 24.29 +/- 1.76 0.000% * 0.0719% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA PRO 59 34.06 +/- 7.09 0.000% * 0.2547% (0.20 0.02 0.02) = 0.000% QD1 LEU 90 - HA PRO 59 28.05 +/- 1.67 0.000% * 0.1317% (0.10 0.02 0.02) = 0.000% QG2 VAL 13 - HA THR 106 32.21 +/- 1.77 0.000% * 0.2795% (0.22 0.02 0.02) = 0.000% T QD2 LEU 17 - HA THR 106 24.80 +/- 1.46 0.000% * 0.0554% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA SER 49 35.63 +/- 6.96 0.000% * 0.1391% (0.11 0.02 0.02) = 0.000% T QG1 VAL 94 - HA THR 106 29.95 +/- 1.50 0.000% * 0.1051% (0.08 0.02 0.02) = 0.000% QG1 VAL 13 - HA THR 106 33.52 +/- 1.40 0.000% * 0.1812% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA VAL 94 51.46 +/-10.25 0.000% * 1.0042% (0.78 0.02 0.02) = 0.000% QD1 LEU 90 - HA THR 106 37.33 +/- 1.99 0.000% * 0.1256% (0.10 0.02 0.02) = 0.000% Distance limit 4.40 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 = 0.508, support = 3.96, residual support = 76.4: * O T QG2 VAL 94 - HA VAL 94 2.61 +/- 0.27 65.246% * 90.8179% (0.51 3.97 76.48) = 99.899% kept T QG2 ILE 101 - HA PRO 59 3.44 +/- 0.39 14.584% * 0.1655% (0.18 0.02 4.57) = 0.041% QG2 ILE 48 - HA SER 49 3.41 +/- 0.14 13.989% * 0.1550% (0.17 0.02 50.43) = 0.037% QG1 VAL 65 - HA PRO 59 4.60 +/- 0.78 3.789% * 0.1651% (0.18 0.02 0.38) = 0.011% QD1 ILE 19 - HA VAL 94 5.71 +/- 0.82 0.839% * 0.5184% (0.58 0.02 0.02) = 0.007% QG2 ILE 48 - HA PRO 59 5.38 +/- 0.33 0.978% * 0.1558% (0.17 0.02 0.13) = 0.003% T QG2 THR 96 - HA VAL 94 7.33 +/- 0.13 0.135% * 0.7283% (0.81 0.02 0.02) = 0.002% HG12 ILE 19 - HA VAL 94 7.25 +/- 0.61 0.159% * 0.4273% (0.48 0.02 0.02) = 0.001% T QG1 VAL 65 - HA SER 49 7.59 +/- 0.53 0.126% * 0.1642% (0.18 0.02 0.02) = 0.000% QG2 ILE 101 - HA THR 106 9.85 +/- 1.05 0.028% * 0.2215% (0.25 0.02 0.02) = 0.000% T QG2 ILE 101 - HA SER 49 10.79 +/- 0.56 0.013% * 0.1645% (0.18 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 94 13.38 +/- 0.93 0.004% * 0.3970% (0.44 0.02 0.02) = 0.000% QG2 ILE 68 - HA VAL 94 13.57 +/- 0.30 0.003% * 0.4577% (0.51 0.02 0.02) = 0.000% QG1 VAL 62 - HA PRO 59 9.01 +/- 0.32 0.039% * 0.0255% (0.03 0.02 0.02) = 0.000% QG1 VAL 65 - HA THR 106 14.04 +/- 1.16 0.003% * 0.2210% (0.25 0.02 0.02) = 0.000% QG1 VAL 65 - HA VAL 94 17.14 +/- 0.61 0.001% * 0.7530% (0.84 0.02 0.02) = 0.000% T QG1 VAL 40 - HA VAL 94 12.87 +/- 0.59 0.005% * 0.1322% (0.15 0.02 0.02) = 0.000% QG2 ILE 48 - HA THR 106 14.82 +/- 2.19 0.003% * 0.2086% (0.23 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 49 13.61 +/- 0.85 0.004% * 0.1130% (0.13 0.02 0.02) = 0.000% T QG2 ILE 68 - HA PRO 59 13.94 +/- 0.47 0.003% * 0.1004% (0.11 0.02 0.02) = 0.000% QG1 VAL 62 - HA SER 49 11.19 +/- 0.41 0.011% * 0.0254% (0.03 0.02 0.02) = 0.000% QD1 ILE 68 - HA PRO 59 11.41 +/- 0.76 0.011% * 0.0255% (0.03 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 94 19.52 +/- 0.40 0.000% * 0.7108% (0.79 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 94 20.32 +/- 0.22 0.000% * 0.7547% (0.84 0.02 0.02) = 0.000% QD1 ILE 68 - HA VAL 94 15.10 +/- 0.61 0.002% * 0.1164% (0.13 0.02 0.02) = 0.000% T QG2 THR 96 - HA PRO 59 16.07 +/- 0.44 0.001% * 0.1597% (0.18 0.02 0.02) = 0.000% T QG1 VAL 40 - HA PRO 59 12.39 +/- 0.72 0.006% * 0.0290% (0.03 0.02 0.02) = 0.000% T QG2 THR 96 - HA SER 49 16.80 +/- 0.40 0.001% * 0.1588% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HA SER 49 15.74 +/- 0.85 0.002% * 0.0932% (0.10 0.02 0.02) = 0.000% QD1 ILE 19 - HA PRO 59 16.59 +/- 0.69 0.001% * 0.1137% (0.13 0.02 0.02) = 0.000% QG1 VAL 40 - HA SER 49 13.23 +/- 0.55 0.004% * 0.0288% (0.03 0.02 0.02) = 0.000% QG2 ILE 68 - HA THR 106 19.66 +/- 2.34 0.001% * 0.1343% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HA PRO 59 16.44 +/- 0.59 0.001% * 0.0870% (0.10 0.02 0.02) = 0.000% QG2 VAL 94 - HA SER 49 17.14 +/- 0.69 0.001% * 0.0998% (0.11 0.02 0.02) = 0.000% T QG2 ILE 68 - HA SER 49 17.51 +/- 0.28 0.001% * 0.0998% (0.11 0.02 0.02) = 0.000% QD1 ILE 68 - HA THR 106 16.99 +/- 2.21 0.002% * 0.0342% (0.04 0.02 0.02) = 0.000% HG LEU 74 - HA SER 49 18.17 +/- 0.71 0.001% * 0.0866% (0.10 0.02 0.02) = 0.000% QG1 VAL 62 - HA THR 106 15.82 +/- 1.28 0.001% * 0.0342% (0.04 0.02 0.02) = 0.000% T QG2 VAL 94 - HA PRO 59 18.73 +/- 0.79 0.000% * 0.1004% (0.11 0.02 0.02) = 0.000% QG1 VAL 62 - HA VAL 94 19.58 +/- 1.21 0.000% * 0.1164% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - HA PRO 59 19.20 +/- 0.71 0.000% * 0.0937% (0.10 0.02 0.02) = 0.000% QD1 ILE 68 - HA SER 49 15.83 +/- 0.85 0.002% * 0.0254% (0.03 0.02 0.02) = 0.000% T QG2 THR 96 - HA THR 106 23.86 +/- 1.83 0.000% * 0.2137% (0.24 0.02 0.02) = 0.000% T QG1 VAL 40 - HA THR 106 20.38 +/- 1.17 0.000% * 0.0388% (0.04 0.02 0.02) = 0.000% HG LEU 74 - HA THR 106 25.48 +/- 2.24 0.000% * 0.1165% (0.13 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 106 26.17 +/- 1.63 0.000% * 0.1521% (0.17 0.02 0.02) = 0.000% T QG2 VAL 94 - HA THR 106 27.56 +/- 1.55 0.000% * 0.1343% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HA THR 106 30.71 +/- 1.56 0.000% * 0.1254% (0.14 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.22, support = 0.02, residual support = 0.02: QG2 VAL 122 - QG2 VAL 125 6.80 +/- 1.43 99.823% * 32.2565% (0.22 0.02 0.02) = 99.774% kept QD1 LEU 23 - QG2 VAL 125 38.08 +/-10.08 0.150% * 44.4213% (0.30 0.02 0.02) = 0.206% QG2 ILE 48 - QG2 VAL 125 35.10 +/- 7.93 0.028% * 23.3222% (0.16 0.02 0.02) = 0.020% Distance limit 4.24 A violated in 20 structures by 2.56 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 = 4.06, residual support = 7.96: * HN ILE 19 - QB ALA 33 4.81 +/- 0.10 99.344% * 99.8066% (0.16 4.06 7.96) = 99.999% kept HN MET 97 - QB ALA 33 11.16 +/- 0.37 0.656% * 0.1934% (0.06 0.02 0.02) = 0.001% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 562 (8.78, 1.15, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.205, support = 3.15, residual support = 12.6: * HN PHE 34 - QB ALA 33 3.14 +/- 0.05 99.469% * 97.8913% (0.21 3.15 12.59) = 99.995% kept HN THR 95 - QB ALA 33 7.62 +/- 0.45 0.521% * 0.9087% (0.30 0.02 0.02) = 0.005% HN SER 69 - QB ALA 33 15.40 +/- 0.38 0.007% * 0.7692% (0.25 0.02 0.02) = 0.000% HN VAL 62 - QB ALA 33 18.35 +/- 0.40 0.003% * 0.4307% (0.14 0.02 0.02) = 0.000% Distance limit 4.63 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 = 0.251, support = 3.74, residual support = 13.5: * O HN ALA 33 - QB ALA 33 2.25 +/- 0.08 99.940% * 97.7960% (0.25 3.74 13.46) = 100.000% kept HN ALA 11 - QB ALA 33 10.85 +/- 2.24 0.023% * 0.5452% (0.26 0.02 0.02) = 0.000% HN VAL 94 - QB ALA 33 10.10 +/- 0.50 0.013% * 0.4223% (0.20 0.02 0.02) = 0.000% HN GLN 16 - QB ALA 33 9.45 +/- 0.48 0.019% * 0.0883% (0.04 0.02 0.02) = 0.000% HN GLU- 45 - QB ALA 33 13.48 +/- 0.24 0.002% * 0.5854% (0.28 0.02 0.02) = 0.000% HN SER 49 - QB ALA 33 14.01 +/- 0.32 0.002% * 0.1143% (0.05 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 33 26.77 +/- 1.38 0.000% * 0.4484% (0.22 0.02 0.02) = 0.000% Distance limit 3.81 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 +/- 0.02 99.997% * 97.5026% (0.21 2.63 13.46) = 100.000% kept HA MET 97 - QB ALA 33 12.71 +/- 0.27 0.002% * 0.4835% (0.14 0.02 0.02) = 0.000% HA HIS+ 98 - QB ALA 33 14.72 +/- 0.32 0.001% * 1.0784% (0.31 0.02 0.02) = 0.000% HA ILE 101 - QB ALA 33 19.65 +/- 0.29 0.000% * 0.9355% (0.27 0.02 0.02) = 0.000% Distance limit 3.99 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 = 2.54, residual support = 19.3: * HA LYS+ 32 - QB ALA 33 3.85 +/- 0.04 99.803% * 96.1347% (0.30 2.54 19.31) = 99.999% kept HB THR 79 - QB ALA 33 11.34 +/- 0.65 0.165% * 0.5128% (0.20 0.02 0.02) = 0.001% HA SER 77 - QB ALA 33 16.91 +/- 0.48 0.014% * 0.7804% (0.31 0.02 0.02) = 0.000% HA ILE 100 - QB ALA 33 18.72 +/- 0.23 0.008% * 0.4448% (0.18 0.02 0.02) = 0.000% HA LYS+ 55 - QB ALA 33 18.72 +/- 0.65 0.008% * 0.2884% (0.11 0.02 0.02) = 0.000% HA GLN 102 - QB ALA 33 23.11 +/- 0.30 0.002% * 0.4448% (0.18 0.02 0.02) = 0.000% HA CYS 123 - QB ALA 33 49.03 +/-11.10 0.000% * 0.7804% (0.31 0.02 0.02) = 0.000% HA MET 126 - QB ALA 33 54.93 +/-12.59 0.000% * 0.6139% (0.24 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 566 (4.32, 1.38, 19.93 ppm): 18 chemical-shift based assignments, quality = 0.582, support = 1.89, residual support = 10.2: * O T HA ALA 93 - QB ALA 93 2.13 +/- 0.02 99.325% * 95.9199% (0.58 1.89 10.20) = 99.999% kept HA ASP- 36 - QB ALA 37 4.96 +/- 0.02 0.623% * 0.1369% (0.08 0.02 26.10) = 0.001% HA ILE 29 - QB ALA 11 9.16 +/- 1.53 0.027% * 0.3488% (0.20 0.02 0.02) = 0.000% T HA ALA 93 - QB ALA 11 13.32 +/- 2.78 0.020% * 0.3770% (0.22 0.02 0.02) = 0.000% HA ASP- 36 - QB ALA 93 11.84 +/- 0.79 0.004% * 0.4563% (0.26 0.02 0.02) = 0.000% T HA ILE 29 - QB ALA 93 15.10 +/- 0.39 0.001% * 0.9395% (0.54 0.02 0.02) = 0.000% T HA ILE 29 - QB ALA 37 16.12 +/- 0.32 0.001% * 0.2820% (0.16 0.02 0.02) = 0.000% T HA ALA 93 - QB ALA 37 17.46 +/- 0.61 0.000% * 0.3048% (0.17 0.02 0.02) = 0.000% HA ASP- 36 - QB ALA 11 18.37 +/- 1.95 0.000% * 0.1694% (0.10 0.02 0.02) = 0.000% HA THR 106 - QB ALA 93 32.55 +/- 1.68 0.000% * 0.2266% (0.13 0.02 0.02) = 0.000% HA THR 106 - QB ALA 11 29.71 +/- 2.71 0.000% * 0.0841% (0.05 0.02 0.02) = 0.000% HA THR 106 - QB ALA 37 29.22 +/- 1.27 0.000% * 0.0680% (0.04 0.02 0.02) = 0.000% HA CYS 121 - QB ALA 93 51.08 +/-11.15 0.000% * 0.2538% (0.15 0.02 0.02) = 0.000% HA CYS 121 - QB ALA 11 44.63 +/- 9.85 0.000% * 0.0942% (0.05 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 93 50.98 +/-11.23 0.000% * 0.1570% (0.09 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 11 44.62 +/- 9.64 0.000% * 0.0583% (0.03 0.02 0.02) = 0.000% HA CYS 121 - QB ALA 37 46.26 +/- 9.39 0.000% * 0.0762% (0.04 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 37 46.39 +/- 9.39 0.000% * 0.0471% (0.03 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.78, support = 2.25, residual support = 19.3: * T HB VAL 47 - HA LYS+ 44 3.04 +/- 0.57 94.207% * 94.6722% (0.78 2.25 19.26) = 99.960% kept HG2 GLU- 45 - HA LYS+ 44 5.30 +/- 0.40 5.160% * 0.6111% (0.57 0.02 24.22) = 0.035% T HB3 GLU- 75 - HA LYS+ 44 7.51 +/- 0.42 0.574% * 0.7111% (0.66 0.02 0.02) = 0.005% HB3 LYS+ 78 - HA LYS+ 44 13.15 +/- 0.63 0.026% * 0.9530% (0.88 0.02 0.02) = 0.000% HB2 ASP- 28 - HA LYS+ 44 14.54 +/- 0.60 0.016% * 0.9036% (0.84 0.02 0.02) = 0.000% HB VAL 105 - HA LYS+ 44 17.17 +/- 2.04 0.006% * 0.4142% (0.38 0.02 0.02) = 0.000% HG2 PRO 104 - HA LYS+ 44 17.70 +/- 1.67 0.004% * 0.3781% (0.35 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA LYS+ 44 16.51 +/- 0.91 0.006% * 0.2243% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 44 30.16 +/- 4.71 0.000% * 0.9330% (0.86 0.02 0.02) = 0.000% HB VAL 87 - HA LYS+ 44 25.18 +/- 0.84 0.000% * 0.1994% (0.18 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.89, 1.15, 19.91 ppm): 12 chemical-shift based assignments, quality = 0.36, support = 4.96, residual support = 24.3: * HG2 GLU- 18 - QB ALA 33 2.16 +/- 0.21 96.454% * 97.3649% (0.36 4.96 24.35) = 99.995% kept HB3 ARG+ 84 - QB ALA 33 4.71 +/- 0.65 3.522% * 0.1367% (0.13 0.02 0.02) = 0.005% HB3 GLN 16 - QB ALA 33 9.08 +/- 0.46 0.021% * 0.3928% (0.36 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 33 14.37 +/- 0.87 0.001% * 0.1504% (0.14 0.02 0.02) = 0.000% HB3 ARG+ 53 - QB ALA 33 16.71 +/- 0.78 0.001% * 0.3594% (0.33 0.02 0.02) = 0.000% HB2 LEU 23 - QB ALA 33 16.84 +/- 0.27 0.000% * 0.0892% (0.08 0.02 0.02) = 0.000% HB3 GLN 102 - QB ALA 33 23.35 +/- 0.64 0.000% * 0.2592% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 63 - QB ALA 33 23.01 +/- 0.59 0.000% * 0.1796% (0.16 0.02 0.02) = 0.000% HB2 PRO 112 - QB ALA 33 35.65 +/- 4.78 0.000% * 0.3282% (0.30 0.02 0.02) = 0.000% HB3 CYS 123 - QB ALA 33 49.38 +/-11.75 0.000% * 0.3928% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 120 - QB ALA 33 45.50 +/-10.82 0.000% * 0.2430% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - QB ALA 33 34.96 +/- 4.40 0.000% * 0.1039% (0.10 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 571 (1.68, 1.41, 19.78 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 ARG+ 84 - QB ALA 93 7.63 +/- 0.57 68.007% * 4.1561% (0.22 0.02 0.02) = 39.324% HG13 ILE 19 - QB ALA 93 9.87 +/- 0.86 16.255% * 16.3377% (0.86 0.02 0.02) = 36.947% HB3 MET 97 - QB ALA 93 10.66 +/- 0.19 9.431% * 9.4365% (0.50 0.02 0.02) = 12.382% HB3 LYS+ 81 - QB ALA 93 11.69 +/- 0.79 5.266% * 13.3465% (0.70 0.02 0.02) = 9.777% HG2 PRO 52 - QB ALA 93 18.45 +/- 0.55 0.360% * 14.9481% (0.79 0.02 0.02) = 0.748% T HB ILE 100 - QB ALA 93 19.16 +/- 0.52 0.285% * 7.4727% (0.39 0.02 0.02) = 0.296% HB3 LYS+ 66 - QB ALA 93 19.12 +/- 0.33 0.282% * 6.8523% (0.36 0.02 0.02) = 0.269% HD3 LYS+ 55 - QB ALA 93 23.16 +/- 1.57 0.104% * 16.6677% (0.88 0.02 0.02) = 0.241% HB3 MET 126 - QB ALA 93 60.38 +/-15.63 0.011% * 10.7824% (0.57 0.02 0.02) = 0.016% Peak unassigned. Peak 572 (1.76, 1.15, 20.01 ppm): 11 chemical-shift based assignments, quality = 0.505, support = 3.54, residual support = 24.3: HB3 GLU- 18 - QB ALA 33 3.21 +/- 0.21 64.219% * 96.1889% (0.51 3.55 24.35) = 99.713% kept HB2 ARG+ 84 - QB ALA 33 3.93 +/- 0.62 23.689% * 0.4909% (0.46 0.02 0.02) = 0.188% HG2 ARG+ 84 - QB ALA 33 5.12 +/- 1.15 8.088% * 0.5166% (0.48 0.02 0.02) = 0.067% HB2 LEU 17 - QB ALA 33 5.22 +/- 0.15 3.726% * 0.5166% (0.48 0.02 0.02) = 0.031% HG2 PRO 31 - QB ALA 33 8.13 +/- 0.07 0.260% * 0.2306% (0.22 0.02 0.02) = 0.001% HD3 PRO 59 - QB ALA 33 17.73 +/- 0.58 0.002% * 0.6063% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 53 - QB ALA 33 16.44 +/- 1.29 0.004% * 0.3557% (0.33 0.02 0.02) = 0.000% HB3 LEU 23 - QB ALA 33 16.22 +/- 0.30 0.004% * 0.3031% (0.28 0.02 0.02) = 0.000% HB ILE 48 - QB ALA 33 15.29 +/- 0.33 0.006% * 0.2086% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 63 - QB ALA 33 21.38 +/- 0.54 0.001% * 0.2537% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 117 - QB ALA 33 42.28 +/- 7.96 0.000% * 0.3290% (0.31 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 573 (1.62, 4.25, 61.41 ppm): 20 chemical-shift based assignments, quality = 0.886, support = 0.742, residual support = 4.57: HG12 ILE 101 - HA PRO 59 3.43 +/- 0.52 99.449% * 81.6499% (0.89 0.74 4.57) = 99.991% kept HG LEU 23 - HA PRO 59 10.16 +/- 1.16 0.243% * 2.1426% (0.86 0.02 0.02) = 0.006% HB ILE 68 - HA PRO 59 14.95 +/- 0.54 0.017% * 2.2152% (0.89 0.02 0.02) = 0.000% HG LEU 43 - HA PRO 59 15.49 +/- 0.69 0.014% * 2.2152% (0.89 0.02 0.02) = 0.000% HB3 PRO 52 - HA PRO 59 13.80 +/- 0.57 0.029% * 0.9954% (0.40 0.02 0.02) = 0.000% HG LEU 43 - HA VAL 94 12.41 +/- 0.70 0.056% * 0.4661% (0.19 0.02 0.02) = 0.000% HG2 ARG+ 22 - HA PRO 59 14.04 +/- 0.92 0.026% * 0.9127% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA VAL 94 14.08 +/- 0.67 0.027% * 0.4312% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 110 - HA PRO 59 21.13 +/- 3.71 0.006% * 1.3466% (0.54 0.02 0.02) = 0.000% HD3 LYS+ 32 - HA VAL 94 12.74 +/- 0.87 0.051% * 0.1442% (0.06 0.02 0.02) = 0.000% HB ILE 68 - HA VAL 94 15.48 +/- 0.32 0.015% * 0.4661% (0.19 0.02 0.02) = 0.000% HG2 ARG+ 22 - HA VAL 94 14.19 +/- 1.46 0.036% * 0.1920% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 32 - HA PRO 59 17.03 +/- 0.50 0.008% * 0.6852% (0.28 0.02 0.02) = 0.000% HG LEU 23 - HA VAL 94 16.12 +/- 0.88 0.012% * 0.4508% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA PRO 59 23.69 +/- 1.00 0.001% * 2.0495% (0.83 0.02 0.02) = 0.000% T HB3 PRO 52 - HA VAL 94 17.41 +/- 0.90 0.008% * 0.2094% (0.08 0.02 0.02) = 0.000% T HG12 ILE 101 - HA VAL 94 22.39 +/- 0.35 0.002% * 0.4630% (0.19 0.02 0.02) = 0.000% HB VAL 122 - HA PRO 59 43.35 +/- 9.96 0.000% * 2.2152% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 110 - HA VAL 94 41.60 +/- 4.60 0.000% * 0.2833% (0.11 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 94 59.81 +/-13.90 0.000% * 0.4661% (0.19 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.41, 4.32, 61.41 ppm): 14 chemical-shift based assignments, quality = 0.125, support = 0.0126, residual support = 0.0126: HD3 LYS+ 20 - HA ILE 29 7.65 +/- 0.62 67.330% * 6.0713% (0.20 0.02 0.02) = 63.229% kept HG LEU 67 - HA ILE 29 11.74 +/- 0.51 5.467% * 10.3491% (0.34 0.02 0.02) = 8.752% QG2 THR 38 - HA ILE 29 11.24 +/- 0.25 7.007% * 7.4650% (0.24 0.02 0.02) = 8.091% HG3 LYS+ 55 - HA ILE 29 11.06 +/- 0.93 8.123% * 5.6169% (0.18 0.02 0.02) = 7.058% HG3 ARG+ 22 - HA ILE 29 11.54 +/- 0.33 5.881% * 5.6169% (0.18 0.02 0.02) = 5.110% QB ALA 93 - HA ILE 29 15.10 +/- 0.39 1.159% * 10.0098% (0.33 0.02 0.02) = 1.795% HG13 ILE 100 - HA ILE 29 15.58 +/- 0.40 1.003% * 10.0098% (0.33 0.02 0.02) = 1.553% QB ALA 37 - HA ILE 29 16.12 +/- 0.32 0.804% * 11.4375% (0.37 0.02 0.02) = 1.423% HD3 LYS+ 44 - HA ILE 29 15.80 +/- 0.67 0.929% * 9.6387% (0.31 0.02 0.02) = 1.385% QB ALA 91 - HA ILE 29 15.96 +/- 0.62 0.845% * 8.3795% (0.27 0.02 0.02) = 1.095% HG13 ILE 68 - HA ILE 29 15.57 +/- 0.65 0.981% * 2.0209% (0.07 0.02 0.02) = 0.307% HG LEU 90 - HA ILE 29 18.65 +/- 2.03 0.435% * 2.5691% (0.08 0.02 0.02) = 0.173% HD3 LYS+ 113 - HA ILE 29 33.64 +/- 5.74 0.020% * 6.0713% (0.20 0.02 0.02) = 0.019% HG3 LYS+ 113 - HA ILE 29 33.90 +/- 4.72 0.015% * 4.7441% (0.15 0.02 0.02) = 0.011% Distance limit 5.00 A violated in 20 structures by 2.65 A, eliminated. Peak unassigned. Peak 575 (1.32, 1.16, 19.85 ppm): 4 chemical-shift based assignments, quality = 0.185, support = 0.0195, residual support = 0.0195: QG2 THR 46 - QB ALA 33 8.01 +/- 0.36 96.484% * 37.3789% (0.19 0.02 0.02) = 97.508% kept HB2 ARG+ 22 - QB ALA 33 14.95 +/- 0.35 2.363% * 32.4956% (0.17 0.02 0.02) = 2.076% HB2 LYS+ 55 - QB ALA 33 18.19 +/- 1.12 0.791% * 10.4158% (0.05 0.02 0.02) = 0.223% QB ALA 103 - QB ALA 33 20.51 +/- 0.47 0.361% * 19.7096% (0.10 0.02 0.02) = 0.193% Distance limit 4.04 A violated in 20 structures by 3.97 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): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG1 VAL 80 - QB ALA 33 6.79 +/- 1.12 71.093% * 6.6348% (0.06 0.02 0.02) = 43.038% QD1 LEU 90 - QB ALA 33 9.27 +/- 1.28 15.046% * 29.8014% (0.28 0.02 0.02) = 40.912% QG2 VAL 13 - QB ALA 33 10.49 +/- 2.25 13.502% * 12.2517% (0.11 0.02 0.02) = 15.093% QG2 ILE 100 - QB ALA 33 17.03 +/- 0.36 0.348% * 29.7352% (0.28 0.02 0.02) = 0.945% QG2 VAL 125 - QB ALA 33 44.13 +/-10.42 0.007% * 15.6792% (0.15 0.02 0.02) = 0.010% HG2 LYS+ 117 - QB ALA 33 41.60 +/- 7.47 0.004% * 5.8977% (0.06 0.02 0.02) = 0.002% Peak unassigned. Peak 581 (0.75, 3.52, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.641, support = 4.04, residual support = 58.6: * O HG3 LYS+ 44 - HA LYS+ 44 3.03 +/- 0.44 40.865% * 98.4734% (0.64 4.06 58.85) = 99.578% kept QG2 VAL 65 - HA LYS+ 44 2.79 +/- 0.47 57.177% * 0.2902% (0.39 0.02 0.02) = 0.411% QG1 VAL 40 - HA LYS+ 44 5.19 +/- 0.57 1.546% * 0.2179% (0.29 0.02 2.32) = 0.008% QG2 ILE 48 - HA LYS+ 44 6.86 +/- 0.30 0.253% * 0.2927% (0.39 0.02 0.02) = 0.002% HG3 LYS+ 66 - HA LYS+ 44 8.13 +/- 0.56 0.109% * 0.4850% (0.64 0.02 0.02) = 0.001% QD1 ILE 68 - HA LYS+ 44 9.20 +/- 0.87 0.051% * 0.2408% (0.32 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 582 (0.74, 1.15, 20.06 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG1 VAL 40 - QB ALA 33 11.19 +/- 0.25 40.026% * 13.0786% (0.51 0.02 0.02) = 41.359% QG2 VAL 65 - QB ALA 33 12.96 +/- 0.29 16.680% * 15.2459% (0.60 0.02 0.02) = 20.092% HG3 LYS+ 44 - QB ALA 33 13.97 +/- 0.40 10.626% * 18.6628% (0.73 0.02 0.02) = 15.668% QG2 ILE 48 - QB ALA 33 14.23 +/- 0.29 9.523% * 10.0027% (0.39 0.02 0.02) = 7.526% QD1 ILE 68 - QB ALA 33 15.56 +/- 0.73 5.809% * 13.8258% (0.54 0.02 0.02) = 6.345% HG LEU 74 - QB ALA 33 13.64 +/- 0.95 13.173% * 5.2938% (0.21 0.02 0.02) = 5.509% HG3 LYS+ 66 - QB ALA 33 19.04 +/- 0.69 1.678% * 18.6628% (0.73 0.02 0.02) = 2.475% QG2 ILE 101 - QB ALA 33 17.78 +/- 0.25 2.486% * 5.2276% (0.20 0.02 0.02) = 1.027% 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 = 0.487, support = 1.26, residual support = 3.16: * HN GLU- 12 - QB ALA 11 3.09 +/- 0.78 35.966% * 79.3221% (0.66 1.70 4.25) = 74.287% kept O HN ALA 11 - QB ALA 11 2.63 +/- 0.35 63.878% * 15.4583% (0.10 2.14 6.96) = 25.712% HN VAL 94 - QB ALA 11 12.26 +/- 2.60 0.153% * 0.2599% (0.18 0.02 0.02) = 0.001% HN SER 49 - QB ALA 11 16.87 +/- 1.51 0.001% * 0.7484% (0.53 0.02 0.02) = 0.000% HN GLY 58 - QB ALA 11 18.44 +/- 2.73 0.001% * 0.8628% (0.61 0.02 0.02) = 0.000% HN LYS+ 81 - QB ALA 11 18.50 +/- 1.70 0.001% * 0.9161% (0.64 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 11 19.98 +/- 1.30 0.000% * 0.9161% (0.64 0.02 0.02) = 0.000% HN THR 106 - QB ALA 11 29.07 +/- 2.26 0.000% * 0.6787% (0.48 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 11 26.98 +/- 2.49 0.000% * 0.2331% (0.16 0.02 0.02) = 0.000% HN ASP- 115 - QB ALA 11 36.81 +/- 6.26 0.000% * 0.6046% (0.42 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.544, support = 1.93, residual support = 6.96: * O HA ALA 11 - QB ALA 11 2.12 +/- 0.01 97.009% * 88.2869% (0.54 1.93 6.96) = 99.985% kept HA GLU- 10 - QB ALA 11 3.92 +/- 0.11 2.478% * 0.4187% (0.25 0.02 5.70) = 0.012% HA VAL 94 - QB ALA 11 11.17 +/- 2.59 0.412% * 0.5767% (0.34 0.02 0.02) = 0.003% HA LEU 90 - QB ALA 11 10.83 +/- 3.21 0.062% * 0.3144% (0.19 0.02 0.02) = 0.000% HA PRO 52 - QB ALA 11 10.71 +/- 2.57 0.020% * 0.6178% (0.37 0.02 0.02) = 0.000% HA ARG+ 84 - QB ALA 11 13.16 +/- 2.04 0.005% * 0.6178% (0.37 0.02 0.02) = 0.000% HA SER 85 - QB ALA 11 14.03 +/- 2.63 0.005% * 0.6178% (0.37 0.02 0.02) = 0.000% HA GLU- 54 - QB ALA 11 13.04 +/- 3.33 0.006% * 0.4187% (0.25 0.02 0.02) = 0.000% HA GLU- 56 - QB ALA 11 16.79 +/- 3.43 0.001% * 0.8508% (0.51 0.02 0.02) = 0.000% HB3 SER 49 - QB ALA 11 16.38 +/- 1.74 0.001% * 0.2700% (0.16 0.02 0.02) = 0.000% HA SER 49 - QB ALA 11 16.78 +/- 1.88 0.001% * 0.2016% (0.12 0.02 0.02) = 0.000% HA PRO 59 - QB ALA 11 20.68 +/- 2.12 0.000% * 0.6996% (0.42 0.02 0.02) = 0.000% HA GLU- 75 - QB ALA 11 22.39 +/- 1.21 0.000% * 0.9830% (0.59 0.02 0.02) = 0.000% HA GLU- 64 - QB ALA 11 23.67 +/- 1.61 0.000% * 0.9635% (0.57 0.02 0.02) = 0.000% HA ALA 42 - QB ALA 11 19.55 +/- 1.00 0.000% * 0.2540% (0.15 0.02 0.02) = 0.000% HA ASN 76 - QB ALA 11 25.40 +/- 1.39 0.000% * 0.9635% (0.57 0.02 0.02) = 0.000% HA GLU- 107 - QB ALA 11 30.73 +/- 3.10 0.000% * 0.9830% (0.59 0.02 0.02) = 0.000% HA ASN 119 - QB ALA 11 42.40 +/- 9.02 0.000% * 0.9830% (0.59 0.02 0.02) = 0.000% HA LYS+ 108 - QB ALA 11 31.09 +/- 3.82 0.000% * 0.4187% (0.25 0.02 0.02) = 0.000% HA VAL 122 - QB ALA 11 45.98 +/-10.91 0.000% * 0.3823% (0.23 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 11 44.62 +/- 9.64 0.000% * 0.1784% (0.11 0.02 0.02) = 0.000% Distance limit 3.75 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): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG13 ILE 68 - HA PRO 59 13.22 +/- 0.77 19.374% * 14.1156% (0.07 0.02 0.02) = 43.504% HG13 ILE 100 - HA PRO 59 11.85 +/- 1.12 38.385% * 3.1148% (0.02 0.02 0.02) = 19.020% HG LEU 67 - HA PRO 59 12.57 +/- 1.42 28.233% * 2.7565% (0.01 0.02 0.02) = 12.380% QG2 THR 39 - HA PRO 59 17.42 +/- 0.32 3.784% * 15.6001% (0.08 0.02 0.02) = 9.390% HB3 LYS+ 20 - HA PRO 59 18.43 +/- 0.53 2.690% * 11.4292% (0.06 0.02 0.02) = 4.891% HD3 LYS+ 20 - HA PRO 59 18.76 +/- 1.15 2.524% * 7.6612% (0.04 0.02 0.02) = 3.076% QB ALA 11 - HA PRO 59 20.68 +/- 2.12 1.574% * 12.0285% (0.06 0.02 0.02) = 3.012% HB3 LEU 17 - HA PRO 59 19.89 +/- 0.54 1.718% * 8.2809% (0.04 0.02 0.02) = 2.264% HG2 LYS+ 78 - HA PRO 59 23.12 +/- 0.95 0.700% * 15.4278% (0.08 0.02 0.02) = 1.717% HG3 LYS+ 81 - HA PRO 59 24.85 +/- 1.11 0.452% * 6.4707% (0.03 0.02 0.02) = 0.465% QB ALA 93 - HA PRO 59 23.90 +/- 0.48 0.566% * 3.1148% (0.02 0.02 0.02) = 0.280% 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 = 0.333, support = 0.0199, residual support = 0.0199: HN VAL 87 - QB ALA 91 4.70 +/- 0.44 99.839% * 10.9447% (0.33 0.02 0.02) = 99.652% kept HN ALA 37 - QB ALA 91 14.42 +/- 0.74 0.137% * 25.6922% (0.79 0.02 0.02) = 0.322% HN THR 46 - QB ALA 91 19.38 +/- 0.56 0.023% * 12.0421% (0.37 0.02 0.02) = 0.026% HN SER 124 - QB ALA 91 56.00 +/-13.15 0.000% * 26.8002% (0.82 0.02 0.02) = 0.001% HN VAL 125 - QB ALA 91 58.26 +/-13.73 0.000% * 24.5208% (0.75 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 20 structures by 0.93 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 = 0.93, support = 1.0, residual support = 1.0: O HA ALA 91 - QB ALA 91 2.12 +/- 0.01 99.602% * 85.1133% (0.93 1.00 1.00) = 99.993% kept HA SER 88 - QB ALA 91 5.96 +/- 0.62 0.253% * 1.7836% (0.97 0.02 0.02) = 0.005% HA PRO 86 - QB ALA 91 6.79 +/- 0.66 0.116% * 0.6754% (0.37 0.02 0.02) = 0.001% HA THR 95 - QB ALA 91 8.75 +/- 0.24 0.020% * 1.5031% (0.82 0.02 0.02) = 0.000% HA HIS+ 14 - QB ALA 91 11.75 +/- 1.96 0.007% * 0.4487% (0.25 0.02 0.02) = 0.000% T HA ALA 37 - QB ALA 91 16.42 +/- 0.72 0.000% * 1.3067% (0.71 0.02 0.02) = 0.000% HA SER 27 - QB ALA 91 17.75 +/- 0.62 0.000% * 1.3752% (0.75 0.02 0.02) = 0.000% HA TRP 51 - QB ALA 91 20.09 +/- 0.60 0.000% * 1.0188% (0.56 0.02 0.02) = 0.000% HA2 GLY 26 - QB ALA 91 19.71 +/- 0.81 0.000% * 0.4487% (0.25 0.02 0.02) = 0.000% HA ASN 57 - QB ALA 91 26.99 +/- 1.47 0.000% * 1.5609% (0.85 0.02 0.02) = 0.000% HA LYS+ 60 - QB ALA 91 27.17 +/- 0.56 0.000% * 1.0915% (0.60 0.02 0.02) = 0.000% HB THR 61 - QB ALA 91 26.97 +/- 0.49 0.000% * 0.6138% (0.34 0.02 0.02) = 0.000% HA PRO 104 - QB ALA 91 31.04 +/- 0.76 0.000% * 1.3067% (0.71 0.02 0.02) = 0.000% HA PRO 112 - QB ALA 91 41.16 +/- 5.04 0.000% * 0.9468% (0.52 0.02 0.02) = 0.000% HA PRO 116 - QB ALA 91 45.87 +/- 7.68 0.000% * 0.8068% (0.44 0.02 0.02) = 0.000% Distance limit 3.60 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 = 2.96, residual support = 14.1: * HN THR 39 - QB ALA 42 1.99 +/- 0.14 99.814% * 97.9057% (0.64 2.96 14.12) = 99.999% kept HN VAL 80 - QB ALA 42 5.80 +/- 0.20 0.182% * 0.6208% (0.60 0.02 0.42) = 0.001% HN LYS+ 20 - QB ALA 42 11.36 +/- 0.30 0.003% * 1.0145% (0.99 0.02 0.02) = 0.000% HN VAL 73 - QB ALA 42 14.42 +/- 0.10 0.001% * 0.4589% (0.45 0.02 0.02) = 0.000% Distance limit 4.83 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 = 4.95, residual support = 22.7: * HN LEU 43 - QB ALA 42 2.75 +/- 0.15 99.997% * 98.9004% (0.71 4.95 22.70) = 100.000% kept HN SER 27 - QB ALA 42 16.25 +/- 0.59 0.003% * 0.2895% (0.51 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 42 27.90 +/- 2.83 0.000% * 0.2895% (0.51 0.02 0.02) = 0.000% HN MET 126 - QB ALA 42 49.54 +/-12.18 0.000% * 0.5206% (0.92 0.02 0.02) = 0.000% Distance limit 4.89 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 = 20.0: * O HN ALA 42 - QB ALA 42 2.14 +/- 0.05 99.937% * 98.1806% (0.64 3.63 20.02) = 100.000% kept HN ALA 37 - QB ALA 42 7.32 +/- 0.18 0.063% * 0.6068% (0.72 0.02 0.02) = 0.000% HN SER 124 - QB ALA 42 45.80 +/-10.67 0.000% * 0.5740% (0.68 0.02 0.02) = 0.000% HN VAL 125 - QB ALA 42 47.91 +/-11.39 0.000% * 0.6386% (0.76 0.02 0.02) = 0.000% Distance limit 4.04 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 = 3.13, residual support = 20.0: * O T HA ALA 42 - QB ALA 42 2.15 +/- 0.01 99.923% * 94.6524% (0.99 3.13 20.02) = 100.000% kept HA GLU- 75 - QB ALA 42 7.87 +/- 0.19 0.042% * 0.1062% (0.17 0.02 0.02) = 0.000% HB3 SER 49 - QB ALA 42 9.38 +/- 0.61 0.016% * 0.2693% (0.44 0.02 0.02) = 0.000% HA SER 49 - QB ALA 42 10.64 +/- 0.35 0.007% * 0.5944% (0.97 0.02 0.02) = 0.000% HA ASN 76 - QB ALA 42 11.69 +/- 0.22 0.004% * 0.2719% (0.44 0.02 0.02) = 0.000% HA PRO 59 - QB ALA 42 13.62 +/- 0.29 0.002% * 0.4634% (0.76 0.02 0.02) = 0.000% HA ASP- 82 - QB ALA 42 11.49 +/- 0.19 0.004% * 0.1062% (0.17 0.02 0.02) = 0.000% HA GLU- 10 - QB ALA 42 16.53 +/- 0.81 0.001% * 0.5852% (0.96 0.02 0.02) = 0.000% HA GLU- 64 - QB ALA 42 13.59 +/- 0.27 0.002% * 0.0936% (0.15 0.02 0.02) = 0.000% HA GLU- 54 - QB ALA 42 19.11 +/- 0.29 0.000% * 0.5852% (0.96 0.02 0.02) = 0.000% HA ALA 11 - QB ALA 42 18.99 +/- 0.89 0.000% * 0.3190% (0.52 0.02 0.02) = 0.000% HA GLU- 12 - QB ALA 42 21.01 +/- 0.68 0.000% * 0.3433% (0.56 0.02 0.02) = 0.000% HA LYS+ 108 - QB ALA 42 25.05 +/- 2.32 0.000% * 0.5852% (0.96 0.02 0.02) = 0.000% HA GLU- 109 - QB ALA 42 25.47 +/- 2.74 0.000% * 0.5260% (0.86 0.02 0.02) = 0.000% HA GLU- 107 - QB ALA 42 23.95 +/- 2.10 0.000% * 0.2493% (0.41 0.02 0.02) = 0.000% HA ASN 119 - QB ALA 42 39.49 +/- 8.11 0.000% * 0.2493% (0.41 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.297, support = 1.5, residual support = 14.9: HA THR 38 - QB ALA 42 2.95 +/- 0.15 86.175% * 92.3270% (0.30 1.50 14.94) = 99.863% kept HB THR 38 - QB ALA 42 4.04 +/- 0.21 13.685% * 0.7893% (0.19 0.02 14.94) = 0.136% HB3 SER 49 - QB ALA 42 9.38 +/- 0.61 0.099% * 0.8654% (0.21 0.02 0.02) = 0.001% HB3 SER 85 - QB ALA 42 13.83 +/- 0.52 0.009% * 2.5802% (0.62 0.02 0.02) = 0.000% HB THR 95 - QB ALA 42 11.14 +/- 0.41 0.032% * 0.6985% (0.17 0.02 0.02) = 0.000% HA VAL 13 - QB ALA 42 21.90 +/- 1.12 0.001% * 2.7397% (0.66 0.02 0.02) = 0.000% Distance limit 5.15 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 8.79 +/- 0.41 100.000% *100.0000% (0.60 0.02 0.02) = 100.000% kept Distance limit 4.98 A violated in 20 structures by 3.81 A, eliminated. Peak unassigned. Peak 712 (0.93, 1.56, 18.58 ppm): 14 chemical-shift based assignments, quality = 0.798, support = 0.457, residual support = 0.423: QG2 VAL 80 - QB ALA 42 4.03 +/- 0.08 76.705% * 75.2850% (0.80 0.46 0.42) = 99.546% kept QG2 VAL 62 - QB ALA 42 5.93 +/- 0.37 8.019% * 1.6889% (0.41 0.02 0.02) = 0.233% QG2 VAL 40 - QB ALA 42 5.61 +/- 0.09 10.630% * 0.6867% (0.17 0.02 0.02) = 0.126% QD1 LEU 67 - QB ALA 42 7.88 +/- 0.39 1.464% * 1.0709% (0.26 0.02 0.02) = 0.027% QG1 VAL 47 - QB ALA 42 7.73 +/- 0.35 1.603% * 0.8652% (0.21 0.02 0.02) = 0.024% QG2 ILE 29 - QB ALA 42 8.29 +/- 0.32 1.042% * 1.1836% (0.29 0.02 0.02) = 0.021% QD1 LEU 17 - QB ALA 42 10.58 +/- 0.23 0.238% * 3.0098% (0.73 0.02 0.02) = 0.012% HG12 ILE 68 - QB ALA 42 13.07 +/- 0.20 0.066% * 3.4698% (0.85 0.02 0.02) = 0.004% QG2 VAL 73 - QB ALA 42 11.55 +/- 0.28 0.140% * 1.3022% (0.32 0.02 0.02) = 0.003% QG1 VAL 105 - QB ALA 42 15.33 +/- 1.62 0.030% * 2.8982% (0.71 0.02 0.02) = 0.002% QG2 VAL 105 - QB ALA 42 16.68 +/- 1.71 0.019% * 3.1118% (0.76 0.02 0.02) = 0.001% QG2 VAL 87 - QB ALA 42 14.16 +/- 0.51 0.042% * 0.6867% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 110 - QB ALA 42 27.94 +/- 3.83 0.001% * 3.4391% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 117 - QB ALA 42 37.15 +/- 7.29 0.000% * 1.3022% (0.32 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 715 (0.39, 3.87, 59.82 ppm): 2 chemical-shift based assignments, quality = 0.861, support = 4.96, residual support = 21.6: T QD1 ILE 48 - HA GLU- 45 1.93 +/- 0.09 96.007% * 99.5987% (0.86 4.96 21.56) = 99.983% kept * HG12 ILE 48 - HA GLU- 45 4.13 +/- 0.59 3.993% * 0.4013% (0.86 0.02 21.56) = 0.017% Reference assignment eliminated. Distance limit 4.68 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 = 3.28, residual support = 9.36: * O HN ALA 103 - QB ALA 103 2.90 +/- 0.23 99.966% * 97.6478% (0.58 3.28 9.36) = 100.000% kept HN LYS+ 108 - QB ALA 103 12.12 +/- 0.79 0.022% * 0.8524% (0.83 0.02 0.02) = 0.000% HN GLU- 109 - QB ALA 103 14.12 +/- 1.36 0.009% * 0.5170% (0.50 0.02 0.02) = 0.000% HN GLY 71 - QB ALA 103 16.60 +/- 0.56 0.003% * 0.9827% (0.95 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 717 (8.23, 3.87, 59.76 ppm): 11 chemical-shift based assignments, quality = 0.374, support = 6.28, residual support = 104.8: * O HN GLU- 45 - HA GLU- 45 2.82 +/- 0.02 96.823% * 94.4847% (0.37 6.28 104.83) = 99.972% kept HN SER 49 - HA GLU- 45 5.21 +/- 0.48 3.092% * 0.8016% (1.00 0.02 0.02) = 0.027% HN LEU 67 - HA GLU- 45 9.95 +/- 0.46 0.053% * 0.7189% (0.89 0.02 0.02) = 0.000% HN GLY 58 - HA GLU- 45 11.74 +/- 1.05 0.022% * 0.7736% (0.96 0.02 0.02) = 0.000% HN LYS+ 81 - HA GLU- 45 15.23 +/- 0.32 0.004% * 0.7189% (0.89 0.02 0.02) = 0.000% HN VAL 105 - HA GLU- 45 16.92 +/- 1.69 0.003% * 0.4862% (0.60 0.02 0.02) = 0.000% HN THR 106 - HA GLU- 45 18.32 +/- 1.90 0.002% * 0.2734% (0.34 0.02 0.02) = 0.000% HN VAL 94 - HA GLU- 45 23.09 +/- 0.39 0.000% * 0.5186% (0.64 0.02 0.02) = 0.000% HN GLU- 12 - HA GLU- 45 24.82 +/- 1.25 0.000% * 0.6419% (0.80 0.02 0.02) = 0.000% HN ALA 11 - HA GLU- 45 22.71 +/- 0.96 0.000% * 0.3594% (0.45 0.02 0.02) = 0.000% HN ASP- 115 - HA GLU- 45 34.05 +/- 5.48 0.000% * 0.2229% (0.28 0.02 0.02) = 0.000% Distance limit 5.12 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 = 6.04, residual support = 76.0: * O HN LYS+ 81 - HA LYS+ 81 2.77 +/- 0.02 99.987% * 97.0351% (0.39 6.04 76.04) = 100.000% kept HN ASN 89 - HA LYS+ 81 13.65 +/- 0.70 0.007% * 0.3213% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HA LYS+ 81 15.83 +/- 0.48 0.003% * 0.3213% (0.39 0.02 0.02) = 0.000% HN GLU- 12 - HA LYS+ 81 21.59 +/- 1.54 0.001% * 0.4057% (0.49 0.02 0.02) = 0.000% HN SER 49 - HA LYS+ 81 18.49 +/- 0.37 0.001% * 0.1596% (0.19 0.02 0.02) = 0.000% HN ASP- 28 - HA LYS+ 81 20.21 +/- 0.57 0.001% * 0.1106% (0.13 0.02 0.02) = 0.000% HN GLY 58 - HA LYS+ 81 25.29 +/- 1.15 0.000% * 0.2445% (0.30 0.02 0.02) = 0.000% HN THR 106 - HA LYS+ 81 32.97 +/- 1.61 0.000% * 0.6916% (0.84 0.02 0.02) = 0.000% HN ASP- 115 - HA LYS+ 81 47.74 +/- 7.07 0.000% * 0.7103% (0.87 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 719 (4.53, 1.30, 18.21 ppm): 5 chemical-shift based assignments, quality = 0.934, support = 2.81, residual support = 9.36: * O HA ALA 103 - QB ALA 103 2.13 +/- 0.01 99.998% * 98.7552% (0.93 2.81 9.36) = 100.000% kept HA LYS+ 55 - QB ALA 103 13.95 +/- 1.02 0.001% * 0.2485% (0.33 0.02 0.02) = 0.000% HB THR 46 - QB ALA 103 15.47 +/- 0.67 0.001% * 0.4713% (0.63 0.02 0.02) = 0.000% HA LEU 17 - QB ALA 103 23.34 +/- 0.46 0.000% * 0.4125% (0.55 0.02 0.02) = 0.000% HB THR 79 - QB ALA 103 20.96 +/- 1.05 0.000% * 0.1124% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 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 = 14.9: * T HD3 PRO 104 - QB ALA 103 3.38 +/- 0.77 99.980% * 99.6548% (0.75 3.39 14.85) = 100.000% kept HA LEU 43 - QB ALA 103 15.15 +/- 0.75 0.020% * 0.3452% (0.44 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 724 (3.70, 3.69, 59.64 ppm): 1 diagonal assignment: * HA LYS+ 81 - HA LYS+ 81 (0.94) kept Peak 725 (3.61, 1.31, 18.21 ppm): 2 chemical-shift based assignments, quality = 0.239, support = 2.93, residual support = 14.9: * T HD2 PRO 104 - QB ALA 103 3.26 +/- 0.26 99.987% * 98.3677% (0.24 2.93 14.85) = 100.000% kept T HD2 PRO 112 - QB ALA 103 19.11 +/- 3.44 0.013% * 1.6323% (0.58 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.05, 3.87, 59.76 ppm): 14 chemical-shift based assignments, quality = 0.987, support = 4.97, residual support = 104.8: * O HB2 GLU- 45 - HA GLU- 45 2.53 +/- 0.13 95.919% * 97.6940% (0.99 4.97 104.83) = 99.994% kept HB VAL 62 - HA GLU- 45 5.08 +/- 0.82 3.913% * 0.1487% (0.37 0.02 28.17) = 0.006% HB3 GLU- 64 - HA GLU- 45 8.27 +/- 0.58 0.086% * 0.1223% (0.31 0.02 0.02) = 0.000% HG3 GLU- 64 - HA GLU- 45 9.07 +/- 0.53 0.048% * 0.1777% (0.45 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 45 10.26 +/- 0.44 0.023% * 0.2797% (0.70 0.02 0.02) = 0.000% HB ILE 101 - HA GLU- 45 12.12 +/- 0.38 0.008% * 0.1102% (0.28 0.02 0.02) = 0.000% HB3 GLU- 54 - HA GLU- 45 18.14 +/- 0.79 0.001% * 0.1629% (0.41 0.02 0.02) = 0.000% HG3 PRO 86 - HA GLU- 45 23.36 +/- 0.79 0.000% * 0.3954% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA GLU- 45 25.95 +/- 4.78 0.000% * 0.3028% (0.76 0.02 0.02) = 0.000% HB3 GLU- 10 - HA GLU- 45 20.52 +/- 1.02 0.000% * 0.1223% (0.31 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 45 19.93 +/- 0.40 0.000% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLU- 107 - HA GLU- 45 21.06 +/- 3.37 0.001% * 0.0536% (0.13 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 45 28.51 +/- 4.82 0.000% * 0.2704% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA GLU- 45 42.99 +/-10.29 0.000% * 0.0611% (0.15 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.78, 1.29, 59.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 728 (1.67, 3.69, 59.64 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 4.14, residual support = 76.0: * O T HB3 LYS+ 81 - HA LYS+ 81 2.56 +/- 0.14 80.120% * 97.1358% (0.94 4.15 76.04) = 99.932% kept T HG3 ARG+ 84 - HA LYS+ 81 3.71 +/- 0.83 19.758% * 0.2658% (0.53 0.02 21.45) = 0.067% HG13 ILE 19 - HA LYS+ 81 7.96 +/- 0.85 0.111% * 0.3409% (0.68 0.02 0.02) = 0.000% HB3 MET 97 - HA LYS+ 81 11.51 +/- 0.36 0.010% * 0.4210% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LYS+ 81 19.29 +/- 0.44 0.000% * 0.3587% (0.72 0.02 0.02) = 0.000% HB ILE 100 - HA LYS+ 81 20.95 +/- 0.69 0.000% * 0.3759% (0.75 0.02 0.02) = 0.000% T HG2 PRO 52 - HA LYS+ 81 21.65 +/- 0.67 0.000% * 0.2658% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 55 - HA LYS+ 81 25.96 +/- 1.29 0.000% * 0.3921% (0.79 0.02 0.02) = 0.000% HB3 MET 126 - HA LYS+ 81 68.52 +/-17.24 0.000% * 0.4441% (0.89 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.903, support = 0.0193, residual support = 0.0193: QG2 THR 46 - HA LYS+ 81 10.69 +/- 0.37 95.332% * 36.8994% (0.93 0.02 0.02) = 96.639% kept HB2 ARG+ 22 - HA LYS+ 81 19.01 +/- 0.54 3.061% * 30.8210% (0.78 0.02 0.02) = 2.592% QB ALA 103 - HA LYS+ 81 22.89 +/- 0.86 1.020% * 20.8907% (0.53 0.02 0.02) = 0.586% HB2 LYS+ 55 - HA LYS+ 81 25.25 +/- 1.57 0.586% * 11.3889% (0.29 0.02 0.02) = 0.183% Reference assignment not found: HG3 LYS+ 81 - HA LYS+ 81 Distance limit 4.66 A violated in 20 structures by 6.02 A, eliminated. Peak unassigned. Peak 734 (1.31, 1.31, 18.21 ppm): 1 diagonal assignment: * QB ALA 103 - QB ALA 103 (0.72) kept Peak 746 (8.91, 0.71, 17.81 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 4.37, residual support = 30.4: * HN GLN 102 - QG2 ILE 101 3.26 +/- 0.13 99.746% * 99.5854% (0.82 4.37 30.40) = 100.000% kept HN GLN 102 - QG2 ILE 68 9.70 +/- 0.48 0.155% * 0.1994% (0.36 0.02 0.02) = 0.000% HN PHE 21 - QG2 ILE 68 11.04 +/- 0.26 0.069% * 0.0369% (0.07 0.02 0.02) = 0.000% HN PHE 21 - QG2 ILE 101 13.18 +/- 0.34 0.024% * 0.0845% (0.15 0.02 0.02) = 0.000% HN ASP- 36 - QG2 ILE 68 17.51 +/- 0.34 0.004% * 0.0285% (0.05 0.02 0.02) = 0.000% HN ASP- 36 - QG2 ILE 101 22.44 +/- 0.24 0.001% * 0.0653% (0.12 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 747 (8.83, 0.68, 17.95 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 0.0182, residual support = 0.0182: HN LYS+ 60 - QG2 ILE 101 4.96 +/- 0.38 89.512% * 14.7126% (0.58 0.02 0.02) = 91.249% kept HN ASN 57 - QG2 ILE 101 7.81 +/- 1.23 10.189% * 11.8072% (0.46 0.02 0.02) = 8.336% HN LYS+ 60 - QG2 ILE 68 14.38 +/- 0.50 0.155% * 22.3060% (0.88 0.02 0.02) = 0.240% HN LYS+ 32 - QG2 ILE 68 17.12 +/- 0.31 0.057% * 20.0492% (0.79 0.02 0.02) = 0.079% HN ASN 57 - QG2 ILE 68 17.45 +/- 1.22 0.052% * 17.9010% (0.70 0.02 0.02) = 0.064% HN LYS+ 32 - QG2 ILE 101 18.57 +/- 0.27 0.035% * 13.2241% (0.52 0.02 0.02) = 0.032% Distance limit 4.28 A violated in 17 structures by 0.70 A, eliminated. Peak unassigned. Peak 748 (8.75, 0.86, 17.86 ppm): 4 chemical-shift based assignments, quality = 0.339, support = 5.01, residual support = 23.3: * HN ILE 101 - QG2 ILE 100 2.79 +/- 0.42 99.946% * 98.8590% (0.34 5.01 23.34) = 100.000% kept HN VAL 62 - QG2 ILE 100 11.88 +/- 0.80 0.029% * 0.4316% (0.37 0.02 0.02) = 0.000% HN GLU- 56 - QG2 ILE 100 12.11 +/- 1.15 0.023% * 0.3752% (0.32 0.02 0.02) = 0.000% HN PHE 34 - QG2 ILE 100 17.88 +/- 0.45 0.002% * 0.3343% (0.29 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 749 (8.39, 0.68, 17.95 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 1.5, residual support = 6.0: * HN GLY 71 - QG2 ILE 68 3.17 +/- 0.23 99.949% * 98.1626% (0.42 1.50 6.00) = 100.000% kept HN LYS+ 108 - QG2 ILE 101 12.82 +/- 1.59 0.038% * 0.3888% (0.12 0.02 0.02) = 0.000% HN GLY 71 - QG2 ILE 101 14.68 +/- 0.46 0.011% * 0.8500% (0.27 0.02 0.02) = 0.000% HN LYS+ 108 - QG2 ILE 68 22.89 +/- 2.94 0.002% * 0.5986% (0.19 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 750 (8.09, 4.37, 59.12 ppm): 12 chemical-shift based assignments, quality = 0.257, support = 4.01, residual support = 14.8: * O HN SER 88 - HA SER 88 2.71 +/- 0.27 97.833% * 89.9720% (0.26 4.01 14.76) = 99.994% kept HN GLY 26 - HA SER 27 5.35 +/- 0.41 2.165% * 0.2627% (0.15 0.02 7.01) = 0.006% HN GLU- 75 - HA SER 27 20.76 +/- 0.55 0.001% * 0.9703% (0.56 0.02 0.02) = 0.000% HN GLU- 75 - HA SER 88 22.22 +/- 1.16 0.000% * 0.9398% (0.54 0.02 0.02) = 0.000% HN SER 88 - HA SER 27 23.23 +/- 1.51 0.000% * 0.4629% (0.27 0.02 0.02) = 0.000% HN LYS+ 110 - HA SER 27 29.82 +/- 4.13 0.000% * 1.0892% (0.62 0.02 0.02) = 0.000% HN VAL 122 - HA SER 27 48.96 +/-12.90 0.000% * 1.4475% (0.83 0.02 0.02) = 0.000% HN CYS 121 - HA SER 27 46.19 +/-12.15 0.000% * 1.0892% (0.62 0.02 0.02) = 0.000% HN GLY 26 - HA SER 88 26.69 +/- 1.96 0.000% * 0.2544% (0.15 0.02 0.02) = 0.000% HN LYS+ 110 - HA SER 88 45.98 +/- 4.49 0.000% * 1.0549% (0.60 0.02 0.02) = 0.000% HN VAL 122 - HA SER 88 62.71 +/-12.72 0.000% * 1.4021% (0.80 0.02 0.02) = 0.000% HN CYS 121 - HA SER 88 60.46 +/-11.89 0.000% * 1.0549% (0.60 0.02 0.02) = 0.000% Distance limit 4.84 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 = 3.58, residual support = 7.16: * HN LYS+ 72 - QG2 ILE 68 2.63 +/- 0.23 99.976% * 98.6942% (0.50 3.58 7.16) = 100.000% kept HN LEU 43 - QG2 ILE 68 11.81 +/- 0.23 0.014% * 0.5883% (0.53 0.02 0.02) = 0.000% HN LEU 43 - QG2 ILE 101 13.48 +/- 0.33 0.006% * 0.3703% (0.33 0.02 0.02) = 0.000% HN LYS+ 72 - QG2 ILE 101 14.90 +/- 0.41 0.003% * 0.3472% (0.31 0.02 0.02) = 0.000% Distance limit 4.58 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 = 0.531, support = 5.25, residual support = 111.7: * O HA ILE 68 - QG2 ILE 68 2.31 +/- 0.05 94.890% * 97.3228% (0.53 5.25 111.75) = 99.968% kept HA SER 69 - QG2 ILE 68 3.90 +/- 0.19 4.507% * 0.6055% (0.87 0.02 14.33) = 0.030% HA MET 97 - QG2 ILE 68 5.46 +/- 0.28 0.592% * 0.4436% (0.64 0.02 0.47) = 0.003% HA ILE 68 - QG2 ILE 101 11.81 +/- 0.33 0.006% * 0.2435% (0.35 0.02 0.02) = 0.000% HA MET 97 - QG2 ILE 101 13.07 +/- 0.15 0.003% * 0.2915% (0.42 0.02 0.02) = 0.000% HA SER 69 - QG2 ILE 101 13.92 +/- 0.31 0.002% * 0.3978% (0.57 0.02 0.02) = 0.000% HA PRO 31 - QG2 ILE 68 17.81 +/- 0.31 0.000% * 0.4196% (0.60 0.02 0.02) = 0.000% HA PRO 31 - QG2 ILE 101 18.86 +/- 0.28 0.000% * 0.2757% (0.40 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.687, support = 4.58, residual support = 152.4: * O HA ILE 101 - QG2 ILE 101 2.79 +/- 0.07 98.901% * 98.7932% (0.69 4.58 152.44) = 99.999% kept HA HIS+ 98 - QG2 ILE 68 6.08 +/- 0.27 0.999% * 0.0989% (0.16 0.02 47.72) = 0.001% HA ILE 101 - QG2 ILE 68 9.62 +/- 0.38 0.061% * 0.1570% (0.25 0.02 0.02) = 0.000% HA HIS+ 98 - QG2 ILE 101 10.52 +/- 0.17 0.035% * 0.2715% (0.43 0.02 0.02) = 0.000% HA ALA 33 - QG2 ILE 68 16.21 +/- 0.35 0.003% * 0.1814% (0.29 0.02 0.02) = 0.000% HA ALA 33 - QG2 ILE 101 19.30 +/- 0.30 0.001% * 0.4980% (0.79 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.505, support = 0.0155, residual support = 0.0155: HA LEU 17 - HA SER 88 11.10 +/- 2.03 58.935% * 29.2689% (0.65 0.02 0.02) = 77.279% kept HA LEU 17 - HA SER 27 12.33 +/- 0.28 31.305% * 14.5682% (0.33 0.02 0.02) = 20.431% HB THR 46 - HA SER 27 16.95 +/- 0.56 4.614% * 2.9413% (0.07 0.02 0.02) = 0.608% HA ALA 103 - HA SER 27 21.88 +/- 0.86 1.004% * 12.4142% (0.28 0.02 0.02) = 0.558% HA LYS+ 78 - HA SER 88 19.88 +/- 1.04 1.779% * 6.6479% (0.15 0.02 0.02) = 0.530% HB THR 46 - HA SER 88 19.67 +/- 1.59 1.748% * 5.9093% (0.13 0.02 0.02) = 0.463% HA LYS+ 78 - HA SER 27 23.93 +/- 0.75 0.575% * 3.3089% (0.07 0.02 0.02) = 0.085% HA ALA 103 - HA SER 88 36.92 +/- 1.38 0.041% * 24.9413% (0.56 0.02 0.02) = 0.045% Distance limit 4.85 A violated in 20 structures by 6.25 A, eliminated. Peak unassigned. Peak 757 (4.47, 0.86, 17.88 ppm): 9 chemical-shift based assignments, quality = 0.379, support = 5.58, residual support = 82.5: * O HA ILE 100 - QG2 ILE 100 2.43 +/- 0.36 95.613% * 98.3061% (0.38 5.58 82.56) = 99.984% kept HA GLN 102 - QG2 ILE 100 4.37 +/- 0.36 4.380% * 0.3524% (0.38 0.02 0.02) = 0.016% HA GLU- 50 - QG2 ILE 100 14.53 +/- 0.44 0.003% * 0.1891% (0.20 0.02 0.02) = 0.000% HA SER 77 - QG2 ILE 100 16.29 +/- 1.03 0.002% * 0.1478% (0.16 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 ILE 100 19.87 +/- 0.34 0.000% * 0.3224% (0.35 0.02 0.02) = 0.000% HB THR 79 - QG2 ILE 100 17.79 +/- 0.99 0.001% * 0.0555% (0.06 0.02 0.02) = 0.000% HA MET 126 - QG2 ILE 100 47.81 +/-13.55 0.000% * 0.3563% (0.38 0.02 0.02) = 0.000% HA CYS 123 - QG2 ILE 100 41.27 +/-12.01 0.000% * 0.1478% (0.16 0.02 0.02) = 0.000% HA MET 118 - QG2 ILE 100 33.68 +/- 8.37 0.000% * 0.1226% (0.13 0.02 0.02) = 0.000% Distance limit 4.09 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) Peak 759 (4.24, 0.71, 17.84 ppm): 32 chemical-shift based assignments, quality = 0.815, support = 1.57, residual support = 4.56: T HA PRO 59 - QG2 ILE 101 3.44 +/- 0.39 79.559% * 84.6386% (0.82 1.57 4.57) = 99.884% kept HA GLU- 64 - QG2 ILE 101 4.47 +/- 0.36 19.193% * 0.3805% (0.29 0.02 2.84) = 0.108% T HA SER 49 - QG2 ILE 101 10.79 +/- 0.56 0.094% * 0.8932% (0.68 0.02 0.02) = 0.001% HA ASN 76 - QG2 ILE 68 9.13 +/- 0.33 0.252% * 0.3039% (0.23 0.02 0.02) = 0.001% HA GLU- 56 - QG2 ILE 101 9.23 +/- 0.91 0.302% * 0.2483% (0.19 0.02 0.02) = 0.001% HA GLU- 54 - QG2 ILE 101 12.03 +/- 0.89 0.052% * 1.0933% (0.83 0.02 0.02) = 0.001% T HA LYS+ 108 - QG2 ILE 101 13.40 +/- 1.44 0.039% * 1.0933% (0.83 0.02 0.02) = 0.001% T HA GLU- 107 - QG2 ILE 101 12.14 +/- 1.20 0.053% * 0.7662% (0.58 0.02 0.02) = 0.001% HA GLU- 75 - QG2 ILE 68 9.27 +/- 0.21 0.226% * 0.1571% (0.12 0.02 0.02) = 0.001% HA ALA 42 - QG2 ILE 101 14.04 +/- 0.33 0.019% * 0.9676% (0.73 0.02 0.02) = 0.000% T HB3 SER 49 - QG2 ILE 101 12.77 +/- 0.46 0.033% * 0.4318% (0.33 0.02 0.02) = 0.000% T HA GLU- 109 - QG2 ILE 101 14.76 +/- 1.58 0.018% * 0.6765% (0.51 0.02 0.02) = 0.000% HA GLU- 64 - QG2 ILE 68 11.67 +/- 0.19 0.057% * 0.1428% (0.11 0.02 0.02) = 0.000% T HA PRO 59 - QG2 ILE 68 13.94 +/- 0.47 0.019% * 0.4039% (0.31 0.02 0.02) = 0.000% T HA ASN 76 - QG2 ILE 101 16.21 +/- 0.53 0.008% * 0.8100% (0.61 0.02 0.02) = 0.000% HA ALA 42 - QG2 ILE 68 14.26 +/- 0.24 0.017% * 0.3631% (0.28 0.02 0.02) = 0.000% HA GLU- 75 - QG2 ILE 101 14.86 +/- 0.31 0.013% * 0.4186% (0.32 0.02 0.02) = 0.000% T HA GLU- 10 - QG2 ILE 101 19.15 +/- 2.07 0.004% * 1.0933% (0.83 0.02 0.02) = 0.000% HA GLU- 10 - QG2 ILE 68 18.30 +/- 1.58 0.006% * 0.4103% (0.31 0.02 0.02) = 0.000% HA GLU- 107 - QG2 ILE 68 21.93 +/- 3.27 0.007% * 0.2875% (0.22 0.02 0.02) = 0.000% HA GLU- 54 - QG2 ILE 68 17.94 +/- 0.62 0.004% * 0.4103% (0.31 0.02 0.02) = 0.000% T HA SER 49 - QG2 ILE 68 17.51 +/- 0.28 0.005% * 0.3351% (0.25 0.02 0.02) = 0.000% HA ALA 11 - QG2 ILE 101 21.20 +/- 1.70 0.002% * 0.8932% (0.68 0.02 0.02) = 0.000% HA ALA 11 - QG2 ILE 68 20.38 +/- 1.67 0.003% * 0.3351% (0.25 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 ILE 68 23.59 +/- 2.99 0.002% * 0.4103% (0.31 0.02 0.02) = 0.000% HB3 SER 49 - QG2 ILE 68 18.22 +/- 0.39 0.004% * 0.1620% (0.12 0.02 0.02) = 0.000% HA GLU- 109 - QG2 ILE 68 25.02 +/- 3.56 0.002% * 0.2539% (0.19 0.02 0.02) = 0.000% HA GLU- 56 - QG2 ILE 68 18.16 +/- 0.90 0.004% * 0.0932% (0.07 0.02 0.02) = 0.000% T HA ASN 119 - QG2 ILE 101 31.94 +/- 7.23 0.000% * 0.7662% (0.58 0.02 0.02) = 0.000% HA GLU- 12 - QG2 ILE 101 23.11 +/- 1.35 0.001% * 0.3443% (0.26 0.02 0.02) = 0.000% HA GLU- 12 - QG2 ILE 68 21.52 +/- 1.59 0.002% * 0.1292% (0.10 0.02 0.02) = 0.000% HA ASN 119 - QG2 ILE 68 40.79 +/-10.57 0.000% * 0.2875% (0.22 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 760 (4.15, 0.67, 17.97 ppm): 20 chemical-shift based assignments, quality = 0.162, support = 4.26, residual support = 22.8: HA VAL 73 - QG2 ILE 68 2.51 +/- 0.34 89.252% * 81.1973% (0.16 4.27 22.80) = 99.880% kept * HA2 GLY 71 - QG2 ILE 68 4.05 +/- 0.20 6.668% * 1.1668% (0.50 0.02 6.00) = 0.107% T HA VAL 65 - QG2 ILE 101 4.47 +/- 0.36 3.818% * 0.1866% (0.08 0.02 17.01) = 0.010% T HA VAL 105 - QG2 ILE 101 7.49 +/- 0.92 0.178% * 0.9243% (0.39 0.02 0.02) = 0.002% HB THR 106 - QG2 ILE 101 10.75 +/- 0.99 0.019% * 0.9243% (0.39 0.02 0.02) = 0.000% HA VAL 65 - QG2 ILE 68 9.56 +/- 0.20 0.036% * 0.2968% (0.13 0.02 0.02) = 0.000% T HB3 SER 49 - QG2 ILE 101 12.77 +/- 0.46 0.006% * 1.2074% (0.51 0.02 0.02) = 0.000% HA VAL 105 - QG2 ILE 68 17.13 +/- 1.72 0.002% * 1.4702% (0.63 0.02 0.02) = 0.000% T HA VAL 73 - QG2 ILE 101 12.25 +/- 0.34 0.009% * 0.2394% (0.10 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 ILE 101 12.96 +/- 0.71 0.006% * 0.3363% (0.14 0.02 0.02) = 0.000% HB THR 106 - QG2 ILE 68 20.04 +/- 3.08 0.001% * 1.4702% (0.63 0.02 0.02) = 0.000% HB3 SER 49 - QG2 ILE 68 18.22 +/- 0.39 0.001% * 1.9203% (0.82 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 ILE 101 15.62 +/- 0.52 0.002% * 0.7336% (0.31 0.02 0.02) = 0.000% HA LYS+ 110 - QG2 ILE 101 16.90 +/- 1.96 0.002% * 0.6363% (0.27 0.02 0.02) = 0.000% HA VAL 87 - QG2 ILE 68 21.48 +/- 0.46 0.000% * 1.9194% (0.82 0.02 0.02) = 0.000% HB2 SER 88 - QG2 ILE 68 22.84 +/- 0.96 0.000% * 1.6068% (0.68 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 ILE 68 19.35 +/- 0.49 0.001% * 0.5349% (0.23 0.02 0.02) = 0.000% HA LYS+ 110 - QG2 ILE 68 26.95 +/- 3.89 0.000% * 1.0121% (0.43 0.02 0.02) = 0.000% T HA VAL 87 - QG2 ILE 101 28.26 +/- 0.62 0.000% * 1.2068% (0.51 0.02 0.02) = 0.000% HB2 SER 88 - QG2 ILE 101 28.41 +/- 1.34 0.000% * 1.0102% (0.43 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.60 A violated in 0 structures by 0.00 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 = 0.767, support = 1.5, residual support = 6.0: * T HA1 GLY 71 - QG2 ILE 68 2.82 +/- 0.20 99.390% * 92.2221% (0.77 1.50 6.00) = 99.997% kept HA VAL 40 - QG2 ILE 68 9.85 +/- 0.19 0.060% * 1.1275% (0.70 0.02 0.02) = 0.001% T HA VAL 62 - QG2 ILE 101 8.26 +/- 0.42 0.180% * 0.3322% (0.21 0.02 0.02) = 0.001% HA VAL 80 - QG2 ILE 68 10.81 +/- 0.42 0.035% * 1.1658% (0.73 0.02 0.02) = 0.000% T HA ILE 48 - QG2 ILE 101 7.62 +/- 0.38 0.290% * 0.1247% (0.08 0.02 0.02) = 0.000% HA VAL 62 - QG2 ILE 68 12.01 +/- 0.39 0.019% * 0.5344% (0.33 0.02 0.02) = 0.000% T HA VAL 40 - QG2 ILE 101 13.85 +/- 0.22 0.008% * 0.7008% (0.44 0.02 0.02) = 0.000% T HA1 GLY 71 - QG2 ILE 101 14.19 +/- 0.52 0.007% * 0.7643% (0.48 0.02 0.02) = 0.000% HA VAL 80 - QG2 ILE 101 17.32 +/- 0.27 0.002% * 0.7246% (0.45 0.02 0.02) = 0.000% HA ILE 48 - QG2 ILE 68 14.32 +/- 0.30 0.006% * 0.2006% (0.13 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 ILE 68 19.64 +/- 0.28 0.001% * 1.2970% (0.81 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 ILE 101 18.58 +/- 0.35 0.001% * 0.8061% (0.50 0.02 0.02) = 0.000% Distance limit 4.76 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 = 4.44, residual support = 82.5: * O T HB ILE 100 - QG2 ILE 100 2.11 +/- 0.02 87.820% * 97.5119% (0.39 4.44 82.56) = 99.937% kept HB3 LYS+ 66 - QG2 ILE 100 4.03 +/- 1.23 12.057% * 0.4480% (0.40 0.02 3.24) = 0.063% HG2 ARG+ 22 - QG2 ILE 100 7.09 +/- 1.04 0.103% * 0.2815% (0.25 0.02 0.02) = 0.000% HB3 MET 97 - QG2 ILE 100 10.56 +/- 0.39 0.006% * 0.4026% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 55 - QG2 ILE 100 11.19 +/- 2.74 0.013% * 0.1291% (0.11 0.02 0.02) = 0.000% HB3 MET 126 - QG2 ILE 100 48.69 +/-13.99 0.000% * 0.3717% (0.33 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 ILE 100 19.42 +/- 1.01 0.000% * 0.4631% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 100 15.08 +/- 0.57 0.001% * 0.0919% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 81 - QG2 ILE 100 19.41 +/- 0.80 0.000% * 0.3003% (0.27 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.801, support = 3.73, residual support = 111.6: * O T HB ILE 68 - QG2 ILE 68 2.12 +/- 0.01 73.055% * 93.8001% (0.80 3.74 111.75) = 99.839% kept O HG12 ILE 101 - QG2 ILE 101 2.51 +/- 0.05 26.852% * 0.4092% (0.65 0.02 152.44) = 0.160% HG LEU 23 - QG2 ILE 101 8.29 +/- 1.13 0.030% * 0.4278% (0.68 0.02 0.02) = 0.000% HG2 ARG+ 22 - QG2 ILE 68 7.86 +/- 0.50 0.031% * 0.4066% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG2 ILE 68 10.04 +/- 0.56 0.007% * 0.3622% (0.58 0.02 0.02) = 0.000% HG2 ARG+ 22 - QG2 ILE 101 10.25 +/- 0.78 0.006% * 0.3219% (0.51 0.02 0.02) = 0.000% HG LEU 43 - QG2 ILE 68 11.15 +/- 0.60 0.004% * 0.5021% (0.80 0.02 0.02) = 0.000% HG LEU 23 - QG2 ILE 68 11.28 +/- 0.60 0.003% * 0.5403% (0.86 0.02 0.02) = 0.000% HG12 ILE 101 - QG2 ILE 68 11.19 +/- 0.30 0.003% * 0.5168% (0.83 0.02 0.02) = 0.000% T HB ILE 68 - QG2 ILE 101 10.78 +/- 0.41 0.004% * 0.3975% (0.64 0.02 0.02) = 0.000% HG LEU 43 - QG2 ILE 101 14.12 +/- 0.56 0.001% * 0.3975% (0.64 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 101 12.28 +/- 0.57 0.002% * 0.0877% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 ILE 68 15.23 +/- 0.83 0.001% * 0.1247% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 101 17.89 +/- 2.26 0.000% * 0.1368% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 68 16.35 +/- 0.61 0.000% * 0.1108% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG2 ILE 101 19.59 +/- 0.73 0.000% * 0.2868% (0.46 0.02 0.02) = 0.000% HB VAL 122 - QG2 ILE 101 36.70 +/- 9.20 0.000% * 0.3975% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 68 27.71 +/- 4.30 0.000% * 0.1728% (0.28 0.02 0.02) = 0.000% HB VAL 122 - QG2 ILE 68 45.33 +/-12.43 0.000% * 0.5021% (0.80 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 ILE 101 21.44 +/- 0.84 0.000% * 0.0987% (0.16 0.02 0.02) = 0.000% Distance limit 3.95 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 = 4.65, residual support = 82.6: * O HG13 ILE 100 - QG2 ILE 100 2.52 +/- 0.16 95.057% * 97.2008% (0.55 4.65 82.56) = 99.991% kept HG13 ILE 68 - QG2 ILE 100 4.86 +/- 0.77 4.607% * 0.1718% (0.23 0.02 0.02) = 0.009% HG LEU 67 - QG2 ILE 100 8.27 +/- 0.66 0.107% * 0.4169% (0.55 0.02 8.27) = 0.000% HD3 LYS+ 44 - QG2 ILE 100 9.43 +/- 1.57 0.072% * 0.2198% (0.29 0.02 0.02) = 0.000% HG3 ARG+ 22 - QG2 ILE 100 7.93 +/- 1.00 0.125% * 0.0930% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 20 - QG2 ILE 100 13.21 +/- 0.90 0.005% * 0.3490% (0.46 0.02 0.02) = 0.000% HG3 LYS+ 55 - QG2 ILE 100 11.26 +/- 1.39 0.015% * 0.0930% (0.12 0.02 0.02) = 0.000% QG2 THR 38 - QG2 ILE 100 13.53 +/- 0.53 0.004% * 0.1425% (0.19 0.02 0.02) = 0.000% QB ALA 93 - QG2 ILE 100 17.07 +/- 0.26 0.001% * 0.4178% (0.55 0.02 0.02) = 0.000% QG2 THR 39 - QG2 ILE 100 14.77 +/- 0.76 0.003% * 0.1042% (0.14 0.02 0.02) = 0.000% QB ALA 37 - QG2 ILE 100 18.29 +/- 0.59 0.001% * 0.3857% (0.51 0.02 0.02) = 0.000% HG2 LYS+ 78 - QG2 ILE 100 15.28 +/- 0.92 0.002% * 0.0565% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 113 - QG2 ILE 100 25.59 +/- 5.64 0.001% * 0.1042% (0.14 0.02 0.02) = 0.000% QB ALA 91 - QG2 ILE 100 19.45 +/- 0.30 0.000% * 0.1718% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG2 ILE 100 25.59 +/- 5.18 0.001% * 0.0732% (0.10 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.539, support = 5.18, residual support = 152.4: * O T HG13 ILE 101 - QG2 ILE 101 2.30 +/- 0.05 96.008% * 97.3150% (0.54 5.19 152.44) = 99.979% kept QB ALA 103 - QG2 ILE 101 4.17 +/- 0.50 3.756% * 0.5044% (0.72 0.02 0.02) = 0.020% HB2 LYS+ 55 - QG2 ILE 101 9.17 +/- 1.07 0.033% * 0.5452% (0.78 0.02 0.02) = 0.000% HB3 LEU 74 - QG2 ILE 68 6.72 +/- 0.32 0.165% * 0.0738% (0.11 0.02 2.22) = 0.000% QG2 THR 46 - QG2 ILE 101 10.49 +/- 0.47 0.011% * 0.1864% (0.27 0.02 0.02) = 0.000% QB ALA 103 - QG2 ILE 68 11.20 +/- 0.52 0.008% * 0.1657% (0.24 0.02 0.02) = 0.000% HG13 ILE 101 - QG2 ILE 68 11.88 +/- 0.33 0.005% * 0.1233% (0.18 0.02 0.02) = 0.000% T HB3 LEU 74 - QG2 ILE 101 13.79 +/- 0.52 0.002% * 0.2246% (0.32 0.02 0.02) = 0.000% QG2 THR 46 - QG2 ILE 68 11.38 +/- 0.43 0.007% * 0.0612% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 81 - QG2 ILE 68 14.13 +/- 0.81 0.002% * 0.1089% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 55 - QG2 ILE 68 16.52 +/- 1.72 0.001% * 0.1791% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 32 - QG2 ILE 101 17.06 +/- 0.36 0.001% * 0.1363% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 81 - QG2 ILE 101 21.42 +/- 0.69 0.000% * 0.3314% (0.48 0.02 0.02) = 0.000% HG2 LYS+ 32 - QG2 ILE 68 16.65 +/- 0.40 0.001% * 0.0448% (0.06 0.02 0.02) = 0.000% Distance limit 4.14 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) 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 = 0.684, support = 2.6, residual support = 7.16: * O HN ASP- 28 - HA SER 27 3.10 +/- 0.40 48.717% * 95.2995% (0.69 2.61 7.18) = 99.746% kept O HN ASN 89 - HA SER 88 3.09 +/- 0.56 50.882% * 0.2274% (0.21 0.02 4.00) = 0.249% HN ALA 91 - HA SER 88 7.92 +/- 0.93 0.271% * 0.6666% (0.62 0.02 0.02) = 0.004% HN VAL 99 - HA SER 27 8.99 +/- 0.76 0.127% * 0.6515% (0.61 0.02 0.02) = 0.002% HN ALA 91 - HA SER 27 20.13 +/- 0.94 0.001% * 1.0071% (0.94 0.02 0.02) = 0.000% HN ASP- 28 - HA SER 88 20.83 +/- 2.03 0.001% * 0.4840% (0.45 0.02 0.02) = 0.000% HN VAL 99 - HA SER 88 23.63 +/- 1.64 0.000% * 0.4312% (0.40 0.02 0.02) = 0.000% HN ASN 89 - HA SER 27 22.23 +/- 1.97 0.000% * 0.3435% (0.32 0.02 0.02) = 0.000% HN ASN 76 - HA SER 27 22.53 +/- 0.57 0.000% * 0.3108% (0.29 0.02 0.02) = 0.000% HN ASN 76 - HA SER 88 24.16 +/- 1.06 0.000% * 0.2057% (0.19 0.02 0.02) = 0.000% HN GLY 114 - HA SER 27 35.08 +/- 6.49 0.000% * 0.2242% (0.21 0.02 0.02) = 0.000% HN GLY 114 - HA SER 88 50.40 +/- 6.49 0.000% * 0.1484% (0.14 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 809 (4.09, 3.98, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 812 (3.88, 4.38, 59.10 ppm): 18 chemical-shift based assignments, quality = 0.411, support = 1.06, residual support = 3.5: * O T HB3 SER 27 - HA SER 27 2.82 +/- 0.28 43.452% * 53.3724% (0.77 2.00 6.57) = 53.229% kept O T HB3 SER 88 - HA SER 88 2.74 +/- 0.23 52.611% * 38.7037% (0.49 2.31 14.76) = 46.736% T HB2 SER 85 - HA SER 88 5.59 +/- 1.47 3.624% * 0.3610% (0.52 0.02 0.02) = 0.030% HD2 PRO 86 - HA SER 88 6.89 +/- 0.91 0.299% * 0.5887% (0.85 0.02 0.02) = 0.004% HD3 PRO 35 - HA SER 88 11.82 +/- 1.40 0.012% * 0.6321% (0.91 0.02 0.02) = 0.000% HA GLU- 45 - HA SER 27 18.70 +/- 0.59 0.001% * 0.5543% (0.80 0.02 0.02) = 0.000% HD3 PRO 35 - HA SER 27 20.85 +/- 0.32 0.000% * 0.6333% (0.92 0.02 0.02) = 0.000% T HB2 SER 85 - HA SER 27 19.38 +/- 1.00 0.000% * 0.3618% (0.52 0.02 0.02) = 0.000% HD2 PRO 86 - HA SER 27 22.15 +/- 0.74 0.000% * 0.5899% (0.85 0.02 0.02) = 0.000% T HB3 SER 27 - HA SER 88 22.74 +/- 2.13 0.000% * 0.5327% (0.77 0.02 0.02) = 0.000% HA GLU- 45 - HA SER 88 25.01 +/- 1.58 0.000% * 0.5532% (0.80 0.02 0.02) = 0.000% T HB3 SER 77 - HA SER 88 23.97 +/- 1.23 0.000% * 0.3868% (0.56 0.02 0.02) = 0.000% T HB3 SER 88 - HA SER 27 23.98 +/- 2.13 0.000% * 0.3362% (0.49 0.02 0.02) = 0.000% T HB3 SER 77 - HA SER 27 26.84 +/- 0.82 0.000% * 0.3876% (0.56 0.02 0.02) = 0.000% HD2 PRO 116 - HA SER 27 37.81 +/- 8.36 0.000% * 0.6167% (0.89 0.02 0.02) = 0.000% HA2 GLY 114 - HA SER 27 36.14 +/- 6.63 0.000% * 0.3876% (0.56 0.02 0.02) = 0.000% HD2 PRO 116 - HA SER 88 53.09 +/- 8.26 0.000% * 0.6154% (0.89 0.02 0.02) = 0.000% HA2 GLY 114 - HA SER 88 51.44 +/- 7.03 0.000% * 0.3868% (0.56 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 818 (1.37, 4.38, 59.17 ppm): Eliminated by volume filter. No tentative assignment possible. 16 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 20 - HA SER 27 6.44 +/- 0.83 66.652% * 1.7185% (0.16 0.02 0.02) = 31.712% QB ALA 11 - HA SER 27 10.32 +/- 2.71 13.790% * 7.5661% (0.73 0.02 0.02) = 28.887% HB3 LYS+ 20 - HA SER 27 8.97 +/- 0.57 9.474% * 7.4493% (0.71 0.02 0.02) = 19.539% QB ALA 11 - HA SER 88 13.37 +/- 3.16 3.295% * 8.5488% (0.82 0.02 0.02) = 7.798% HB3 LEU 17 - HA SER 27 10.97 +/- 0.40 3.102% * 6.4474% (0.62 0.02 0.02) = 5.538% HB3 LEU 17 - HA SER 88 13.20 +/- 2.02 1.412% * 7.2848% (0.70 0.02 0.02) = 2.847% T HG3 LYS+ 81 - HA SER 88 15.11 +/- 1.50 0.595% * 6.3331% (0.61 0.02 0.02) = 1.044% HB3 LYS+ 20 - HA SER 88 16.73 +/- 1.72 0.309% * 8.4169% (0.81 0.02 0.02) = 0.721% QG2 THR 39 - HA SER 88 15.94 +/- 0.98 0.347% * 6.9836% (0.67 0.02 0.02) = 0.671% HG13 ILE 68 - HA SER 27 15.03 +/- 0.80 0.443% * 4.6818% (0.45 0.02 0.02) = 0.574% HG2 LYS+ 78 - HA SER 88 19.92 +/- 1.35 0.097% * 8.2502% (0.79 0.02 0.02) = 0.221% HD3 LYS+ 20 - HA SER 88 17.41 +/- 2.16 0.327% * 1.9417% (0.19 0.02 0.02) = 0.176% QG2 THR 39 - HA SER 27 20.29 +/- 0.28 0.074% * 6.1809% (0.59 0.02 0.02) = 0.127% HG2 LYS+ 78 - HA SER 27 22.43 +/- 0.91 0.040% * 7.3018% (0.70 0.02 0.02) = 0.081% T HG3 LYS+ 81 - HA SER 27 24.44 +/- 0.54 0.024% * 5.6051% (0.54 0.02 0.02) = 0.038% HG13 ILE 68 - HA SER 88 25.92 +/- 1.52 0.019% * 5.2899% (0.51 0.02 0.02) = 0.027% Peak unassigned. Peak 824 (0.89, 4.38, 59.13 ppm): 18 chemical-shift based assignments, quality = 0.779, support = 2.01, residual support = 14.3: * QG2 VAL 87 - HA SER 88 3.78 +/- 0.15 97.412% * 88.7919% (0.78 2.01 14.32) = 99.988% kept QD1 LEU 90 - HA SER 88 7.95 +/- 0.93 1.642% * 0.2751% (0.24 0.02 0.02) = 0.005% QG1 VAL 47 - HA SER 27 10.26 +/- 0.88 0.343% * 0.6787% (0.60 0.02 0.02) = 0.003% QD1 LEU 67 - HA SER 27 10.23 +/- 0.65 0.287% * 0.6046% (0.53 0.02 0.02) = 0.002% QG1 VAL 80 - HA SER 88 12.67 +/- 1.62 0.107% * 1.1008% (0.97 0.02 0.02) = 0.001% QG2 ILE 100 - HA SER 27 12.02 +/- 0.91 0.113% * 0.2599% (0.23 0.02 0.02) = 0.000% QG1 VAL 80 - HA SER 27 14.99 +/- 0.52 0.027% * 0.9326% (0.82 0.02 0.02) = 0.000% QG2 VAL 40 - HA SER 88 16.16 +/- 1.03 0.018% * 0.8834% (0.78 0.02 0.02) = 0.000% QG2 VAL 40 - HA SER 27 16.11 +/- 0.47 0.017% * 0.7484% (0.66 0.02 0.02) = 0.000% QD1 LEU 67 - HA SER 88 17.65 +/- 1.33 0.011% * 0.7137% (0.63 0.02 0.02) = 0.000% QG2 VAL 87 - HA SER 27 18.88 +/- 0.84 0.007% * 0.7484% (0.66 0.02 0.02) = 0.000% QG1 VAL 47 - HA SER 88 19.70 +/- 1.59 0.006% * 0.8011% (0.71 0.02 0.02) = 0.000% QD1 LEU 90 - HA SER 27 18.17 +/- 1.77 0.009% * 0.2331% (0.21 0.02 0.02) = 0.000% QG2 VAL 125 - HA SER 27 47.10 +/-12.83 0.001% * 0.8107% (0.71 0.02 0.02) = 0.000% QG2 ILE 100 - HA SER 88 24.99 +/- 1.33 0.001% * 0.3068% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA SER 27 41.66 +/-10.52 0.001% * 0.5291% (0.47 0.02 0.02) = 0.000% QG2 VAL 125 - HA SER 88 57.69 +/-13.45 0.000% * 0.9570% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA SER 88 56.50 +/- 9.93 0.000% * 0.6246% (0.55 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 827 (9.04, 0.95, 17.31 ppm): 2 chemical-shift based assignments, quality = 0.83, support = 3.48, residual support = 13.7: * HN GLY 30 - QG2 ILE 29 2.05 +/- 0.20 99.999% * 99.3860% (0.83 3.48 13.73) = 100.000% kept HN THR 79 - QG2 ILE 29 14.49 +/- 0.27 0.001% * 0.6140% (0.89 0.02 0.02) = 0.000% Distance limit 4.39 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 = 3.88, residual support = 26.4: * O HN LYS+ 63 - HA LYS+ 63 2.90 +/- 0.02 99.999% * 99.1700% (0.39 3.88 26.41) = 100.000% kept HN THR 38 - HA LYS+ 63 19.55 +/- 0.56 0.001% * 0.4714% (0.36 0.02 0.02) = 0.000% HD22 ASN 89 - HA LYS+ 63 34.16 +/- 2.45 0.000% * 0.3586% (0.27 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 829 (6.89, 0.94, 17.30 ppm): 3 chemical-shift based assignments, quality = 0.82, support = 2.48, residual support = 38.0: * QD PHE 21 - QG2 ILE 29 3.42 +/- 0.28 99.823% * 98.4450% (0.82 2.48 37.99) = 99.998% kept HD22 ASN 15 - QG2 ILE 29 11.06 +/- 1.54 0.176% * 0.9409% (0.97 0.02 0.02) = 0.002% HD21 ASN 119 - QG2 ILE 29 38.68 +/- 7.49 0.000% * 0.6141% (0.64 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 849 (4.31, 0.94, 17.30 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 3.53, residual support = 65.5: * O T HA ILE 29 - QG2 ILE 29 2.64 +/- 0.03 99.984% * 98.6158% (0.96 3.53 65.51) = 100.000% kept HA ASP- 36 - QG2 ILE 29 12.27 +/- 0.20 0.010% * 0.3225% (0.55 0.02 0.02) = 0.000% HA ALA 93 - QG2 ILE 29 13.54 +/- 0.35 0.006% * 0.5647% (0.97 0.02 0.02) = 0.000% T HA THR 106 - QG2 ILE 29 22.71 +/- 1.64 0.000% * 0.1758% (0.30 0.02 0.02) = 0.000% HA CYS 121 - QG2 ILE 29 40.44 +/- 8.68 0.000% * 0.1943% (0.33 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 ILE 29 40.54 +/- 8.48 0.000% * 0.1268% (0.22 0.02 0.02) = 0.000% Distance limit 4.24 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 = 2.31, residual support = 15.2: * O T HA ALA 70 - QB ALA 70 2.12 +/- 0.02 99.998% * 96.9310% (0.98 2.31 15.19) = 100.000% kept HA THR 24 - QB ALA 70 14.73 +/- 0.35 0.001% * 0.6734% (0.78 0.02 0.02) = 0.000% T HA LYS+ 63 - QB ALA 70 17.14 +/- 0.47 0.000% * 0.8391% (0.97 0.02 0.02) = 0.000% HA THR 46 - QB ALA 70 17.80 +/- 0.25 0.000% * 0.7025% (0.82 0.02 0.02) = 0.000% HB3 SER 49 - QB ALA 70 20.81 +/- 0.43 0.000% * 0.6667% (0.77 0.02 0.02) = 0.000% HA ARG+ 53 - QB ALA 70 21.92 +/- 0.46 0.000% * 0.1872% (0.22 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.702, support = 0.737, residual support = 5.4: T HB3 GLU- 50 - QG2 ILE 29 3.36 +/- 0.20 82.399% * 90.4417% (0.70 0.74 5.41) = 99.745% kept * HB3 ASP- 28 - QG2 ILE 29 6.03 +/- 0.68 3.134% * 3.3422% (0.96 0.02 28.84) = 0.140% HG3 GLU- 50 - QG2 ILE 29 4.79 +/- 0.58 14.458% * 0.5906% (0.17 0.02 5.41) = 0.114% HB2 LYS+ 78 - QG2 ILE 29 15.33 +/- 0.39 0.009% * 3.2543% (0.93 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 ILE 29 28.27 +/- 4.28 0.000% * 2.3712% (0.68 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.72 A violated in 0 structures by 0.00 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 = 0.96, support = 3.65, residual support = 65.5: * O T HB ILE 29 - QG2 ILE 29 2.12 +/- 0.01 99.715% * 96.4594% (0.96 3.65 65.51) = 99.999% kept HB2 GLU- 10 - QG2 ILE 29 6.76 +/- 1.03 0.154% * 0.3762% (0.68 0.02 0.02) = 0.001% HG3 PRO 31 - QG2 ILE 29 6.84 +/- 0.03 0.089% * 0.1084% (0.20 0.02 0.02) = 0.000% T HB2 LEU 23 - QG2 ILE 29 9.30 +/- 0.36 0.014% * 0.5465% (0.99 0.02 0.02) = 0.000% HB3 ARG+ 53 - QG2 ILE 29 9.40 +/- 0.62 0.014% * 0.2252% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG2 ILE 29 9.67 +/- 0.50 0.012% * 0.1219% (0.22 0.02 0.02) = 0.000% T HB2 GLU- 75 - QG2 ILE 29 14.80 +/- 0.41 0.001% * 0.2056% (0.37 0.02 0.02) = 0.000% HB3 GLN 102 - QG2 ILE 29 17.43 +/- 0.51 0.000% * 0.3762% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG2 ILE 29 18.28 +/- 0.60 0.000% * 0.4751% (0.86 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 ILE 29 28.96 +/- 4.64 0.000% * 0.4011% (0.73 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 ILE 29 28.27 +/- 4.28 0.000% * 0.1758% (0.32 0.02 0.02) = 0.000% HB2 PRO 116 - QG2 ILE 29 34.05 +/- 6.61 0.000% * 0.3762% (0.68 0.02 0.02) = 0.000% HB3 CYS 123 - QG2 ILE 29 43.78 +/-10.89 0.000% * 0.1523% (0.28 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.378, support = 1.24, residual support = 13.8: * O T HB3 LYS+ 63 - HA LYS+ 63 2.94 +/- 0.18 46.473% * 54.3888% (0.72 2.38 26.41) = 52.255% kept O HG3 LYS+ 63 - HA LYS+ 63 2.92 +/- 0.53 53.524% * 43.1484% (0.64 2.13 26.41) = 47.745% HB3 LYS+ 108 - HA LYS+ 63 20.14 +/- 2.37 0.001% * 0.4577% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA LYS+ 63 18.63 +/- 1.10 0.001% * 0.1593% (0.25 0.02 0.02) = 0.000% HB2 GLU- 109 - HA LYS+ 63 21.92 +/- 2.85 0.000% * 0.2093% (0.33 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA LYS+ 63 22.61 +/- 0.97 0.000% * 0.2457% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA LYS+ 63 20.42 +/- 2.80 0.001% * 0.1040% (0.16 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA LYS+ 63 23.85 +/- 0.62 0.000% * 0.3391% (0.54 0.02 0.02) = 0.000% HG2 ARG+ 84 - HA LYS+ 63 22.93 +/- 1.40 0.000% * 0.2273% (0.36 0.02 0.02) = 0.000% HB3 GLU- 18 - HA LYS+ 63 23.02 +/- 0.57 0.000% * 0.2093% (0.33 0.02 0.02) = 0.000% HG2 PRO 31 - HA LYS+ 63 27.02 +/- 0.45 0.000% * 0.4188% (0.66 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 63 37.77 +/- 8.87 0.000% * 0.0924% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.749, residual support = 38.9: T HB2 LEU 17 - QG2 ILE 29 3.70 +/- 0.06 97.359% * 85.2795% (0.49 0.75 38.94) = 99.918% kept HB2 GLN 16 - QG2 ILE 29 7.67 +/- 0.60 1.457% * 1.9379% (0.42 0.02 0.02) = 0.034% HB3 LEU 23 - QG2 ILE 29 8.78 +/- 0.39 0.571% * 3.6104% (0.78 0.02 0.02) = 0.025% HB ILE 48 - QG2 ILE 29 9.44 +/- 0.28 0.365% * 4.0888% (0.88 0.02 0.02) = 0.018% HD3 PRO 59 - QG2 ILE 29 10.11 +/- 0.53 0.248% * 1.6223% (0.35 0.02 0.02) = 0.005% HB2 LYS+ 117 - QG2 ILE 29 36.05 +/- 7.45 0.000% * 3.4611% (0.74 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 910 (1.58, 0.95, 17.36 ppm): 12 chemical-shift based assignments, quality = 0.745, support = 4.74, residual support = 38.9: T HG LEU 17 - QG2 ILE 29 1.92 +/- 0.03 67.707% * 97.3681% (0.75 4.74 38.94) = 99.917% kept * O HG12 ILE 29 - QG2 ILE 29 2.81 +/- 0.43 11.113% * 0.1833% (0.33 0.02 65.51) = 0.031% HD3 LYS+ 32 - QG2 ILE 29 3.00 +/- 0.59 9.573% * 0.2016% (0.37 0.02 0.02) = 0.029% O HG13 ILE 29 - QG2 ILE 29 2.81 +/- 0.42 10.781% * 0.1063% (0.19 0.02 65.51) = 0.017% HB ILE 19 - QG2 ILE 29 4.44 +/- 0.19 0.466% * 0.4302% (0.78 0.02 0.02) = 0.003% HB3 LYS+ 32 - QG2 ILE 29 4.73 +/- 0.15 0.309% * 0.4660% (0.85 0.02 0.02) = 0.002% HB3 PRO 52 - QG2 ILE 29 6.76 +/- 0.38 0.038% * 0.1340% (0.24 0.02 25.71) = 0.000% T QB ALA 42 - QG2 ILE 29 8.29 +/- 0.32 0.011% * 0.1833% (0.33 0.02 0.02) = 0.000% T HD3 LYS+ 60 - QG2 ILE 29 15.18 +/- 0.67 0.000% * 0.3690% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 81 - QG2 ILE 29 15.35 +/- 0.52 0.000% * 0.3259% (0.59 0.02 0.02) = 0.000% HB3 LEU 90 - QG2 ILE 29 15.32 +/- 1.03 0.000% * 0.1494% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 29 27.17 +/- 3.77 0.000% * 0.0829% (0.15 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.57 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 = 0.0775, support = 0.0192, residual support = 0.0192: HB3 LYS+ 44 - HA LYS+ 63 7.42 +/- 0.82 97.854% * 11.0540% (0.08 0.02 0.02) = 96.040% kept HB2 LYS+ 72 - HA LYS+ 63 17.96 +/- 0.65 0.554% * 25.9488% (0.19 0.02 0.02) = 1.277% HG3 LYS+ 72 - HA LYS+ 63 18.32 +/- 0.90 0.543% * 24.1140% (0.18 0.02 0.02) = 1.163% T QB ALA 70 - HA LYS+ 63 17.14 +/- 0.47 0.745% * 12.0548% (0.09 0.02 0.02) = 0.798% HD3 LYS+ 108 - HA LYS+ 63 21.02 +/- 2.96 0.304% * 26.8284% (0.20 0.02 0.02) = 0.723% Distance limit 5.06 A violated in 20 structures by 2.36 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 = 5.2, residual support = 45.5: * O HN GLU- 54 - HA ARG+ 53 3.49 +/- 0.02 98.732% * 99.1257% (0.51 5.20 45.52) = 99.997% kept HN LYS+ 66 - HA LYS+ 63 7.28 +/- 0.32 1.260% * 0.2333% (0.31 0.02 0.02) = 0.003% HN LYS+ 66 - HA ARG+ 53 17.65 +/- 0.49 0.006% * 0.4382% (0.59 0.02 0.02) = 0.000% HN GLU- 54 - HA LYS+ 63 21.40 +/- 0.65 0.002% * 0.2028% (0.27 0.02 0.02) = 0.000% Distance limit 4.71 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 = 0.959, support = 6.54, residual support = 122.6: * HN ILE 19 - QG2 ILE 19 3.67 +/- 0.07 47.071% * 99.3723% (0.96 6.55 122.83) = 99.804% kept HN MET 97 - QG2 ILE 19 3.97 +/- 0.29 30.893% * 0.2539% (0.80 0.02 2.24) = 0.167% HN PHE 21 - QG2 ILE 19 4.88 +/- 0.49 11.165% * 0.0411% (0.13 0.02 4.05) = 0.010% HN THR 96 - QG2 ILE 19 5.13 +/- 0.58 7.612% * 0.0602% (0.19 0.02 0.02) = 0.010% HN LEU 17 - QG2 ILE 19 6.76 +/- 0.37 1.315% * 0.1967% (0.62 0.02 20.79) = 0.006% HN ARG+ 22 - QG2 ILE 19 6.33 +/- 0.34 1.944% * 0.0758% (0.24 0.02 0.02) = 0.003% Distance limit 4.89 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 = 0.725, support = 5.58, residual support = 28.7: * HN LYS+ 20 - QG2 ILE 19 2.34 +/- 0.29 99.157% * 99.6176% (0.73 5.58 28.72) = 99.999% kept HN SER 85 - QG2 ILE 19 6.29 +/- 0.62 0.465% * 0.2204% (0.45 0.02 0.02) = 0.001% HN VAL 80 - QG2 ILE 19 6.41 +/- 0.24 0.323% * 0.0759% (0.15 0.02 2.25) = 0.000% HN THR 39 - QG2 ILE 19 8.56 +/- 0.28 0.054% * 0.0861% (0.17 0.02 0.02) = 0.000% Distance limit 4.57 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 = 5.17, residual support = 55.8: * O HN ARG+ 53 - HA ARG+ 53 2.81 +/- 0.02 99.975% * 98.0414% (0.66 5.17 55.84) = 100.000% kept HN LEU 74 - HA LYS+ 63 11.69 +/- 0.60 0.021% * 0.2024% (0.35 0.02 0.02) = 0.000% HN GLU- 107 - HA LYS+ 63 17.19 +/- 1.42 0.002% * 0.0847% (0.15 0.02 0.02) = 0.000% HN LEU 74 - HA ARG+ 53 23.13 +/- 0.49 0.000% * 0.4450% (0.77 0.02 0.02) = 0.000% HN GLU- 107 - HA ARG+ 53 24.01 +/- 4.18 0.000% * 0.1862% (0.32 0.02 0.02) = 0.000% HN ARG+ 53 - HA LYS+ 63 22.11 +/- 0.44 0.000% * 0.1725% (0.30 0.02 0.02) = 0.000% HN GLY 92 - HA ARG+ 53 25.38 +/- 1.23 0.000% * 0.0982% (0.17 0.02 0.02) = 0.000% HN LYS+ 117 - HA ARG+ 53 35.15 +/- 8.23 0.000% * 0.1380% (0.24 0.02 0.02) = 0.000% HN CYS 123 - HA ARG+ 53 45.36 +/-11.14 0.000% * 0.3603% (0.62 0.02 0.02) = 0.000% HN CYS 123 - HA LYS+ 63 47.41 +/-13.05 0.000% * 0.1639% (0.28 0.02 0.02) = 0.000% HN LYS+ 117 - HA LYS+ 63 37.76 +/- 8.42 0.000% * 0.0628% (0.11 0.02 0.02) = 0.000% HN GLY 92 - HA LYS+ 63 31.31 +/- 0.67 0.000% * 0.0447% (0.08 0.02 0.02) = 0.000% Distance limit 4.47 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 = 0.594, support = 1.18, residual support = 18.7: * QE PHE 34 - QG2 ILE 19 4.20 +/- 0.55 36.653% * 63.7642% (0.93 1.85 29.22) = 63.878% kept QD PHE 34 - QG2 ILE 19 4.13 +/- 0.35 38.484% * 34.0626% (0.55 1.68 29.22) = 35.827% HN ARG+ 84 - QG2 ILE 19 4.96 +/- 0.58 16.315% * 0.3205% (0.43 0.02 0.02) = 0.143% HZ PHE 34 - QG2 ILE 19 5.47 +/- 0.56 7.421% * 0.6898% (0.93 0.02 29.22) = 0.140% HN VAL 47 - QG2 ILE 19 7.70 +/- 0.46 1.009% * 0.3479% (0.47 0.02 0.02) = 0.010% HZ2 TRP 51 - QG2 ILE 19 11.47 +/- 0.42 0.093% * 0.6898% (0.93 0.02 0.02) = 0.002% HE22 GLN 102 - QG2 ILE 19 14.35 +/- 0.81 0.025% * 0.1252% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.87, 0.02, 16.86 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 5.91, residual support = 122.8: * O HA ILE 19 - QG2 ILE 19 2.13 +/- 0.17 98.923% * 99.2727% (0.65 5.91 122.83) = 99.997% kept HA THR 96 - QG2 ILE 19 4.57 +/- 0.39 1.077% * 0.2938% (0.57 0.02 0.02) = 0.003% HA ASP- 115 - QG2 ILE 19 35.05 +/- 6.16 0.000% * 0.4335% (0.84 0.02 0.02) = 0.000% Distance limit 4.47 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) 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 = 0.565, support = 0.749, residual support = 2.25: HB VAL 80 - QG2 ILE 19 4.03 +/- 0.15 97.346% * 72.9375% (0.57 0.75 2.25) = 99.918% kept T HG3 GLN 16 - QG2 ILE 19 8.80 +/- 0.93 1.193% * 2.4947% (0.73 0.02 0.02) = 0.042% HG3 GLU- 10 - QG2 ILE 19 11.10 +/- 1.32 0.286% * 2.6255% (0.76 0.02 0.02) = 0.011% HB3 GLU- 45 - QG2 ILE 19 10.91 +/- 0.45 0.259% * 2.2224% (0.65 0.02 0.02) = 0.008% HB3 ASN 15 - QG2 ILE 19 11.88 +/- 1.05 0.187% * 3.0810% (0.90 0.02 0.02) = 0.008% HB2 PRO 52 - QG2 ILE 19 10.33 +/- 0.82 0.408% * 0.8566% (0.25 0.02 0.02) = 0.005% HG3 GLU- 75 - QG2 ILE 19 11.38 +/- 0.54 0.207% * 1.6722% (0.49 0.02 0.02) = 0.005% HG3 GLU- 54 - QG2 ILE 19 13.68 +/- 1.02 0.075% * 3.0810% (0.90 0.02 0.02) = 0.003% T HG3 GLN 102 - QG2 ILE 19 15.50 +/- 1.03 0.034% * 0.6017% (0.17 0.02 0.02) = 0.000% HG3 GLU- 107 - QG2 ILE 19 25.62 +/- 2.42 0.002% * 3.2498% (0.94 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 ILE 19 30.94 +/- 4.37 0.001% * 3.3940% (0.99 0.02 0.02) = 0.000% HG3 GLU- 109 - QG2 ILE 19 26.84 +/- 2.72 0.001% * 0.8566% (0.25 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 ILE 19 31.21 +/- 4.77 0.001% * 1.2547% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 117 - QG2 ILE 19 38.61 +/- 8.12 0.000% * 1.6722% (0.49 0.02 0.02) = 0.000% Reference assignment not found: HG3 MET 97 - QG2 ILE 19 Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 938 (1.90, 4.13, 58.43 ppm): 26 chemical-shift based assignments, quality = 0.605, support = 4.18, residual support = 55.8: * O HB3 ARG+ 53 - HA ARG+ 53 3.02 +/- 0.05 71.925% * 94.5503% (0.61 4.18 55.84) = 99.939% kept HD3 LYS+ 63 - HA LYS+ 63 3.93 +/- 0.90 26.578% * 0.1481% (0.20 0.02 26.41) = 0.058% HD3 PRO 52 - HA ARG+ 53 6.27 +/- 0.45 1.041% * 0.1476% (0.20 0.02 24.02) = 0.002% HB3 GLN 102 - HA LYS+ 63 8.17 +/- 1.07 0.355% * 0.2045% (0.27 0.02 0.02) = 0.001% HB2 LEU 23 - HA ARG+ 53 9.89 +/- 0.45 0.061% * 0.1330% (0.18 0.02 0.02) = 0.000% HB3 GLN 16 - HA ARG+ 53 15.17 +/- 1.46 0.006% * 0.4524% (0.61 0.02 0.02) = 0.000% HB ILE 29 - HA ARG+ 53 11.72 +/- 0.53 0.022% * 0.0738% (0.10 0.02 0.02) = 0.000% HG2 GLU- 18 - HA ARG+ 53 19.14 +/- 0.83 0.001% * 0.4524% (0.61 0.02 0.02) = 0.000% HB2 LEU 23 - HA LYS+ 63 15.98 +/- 0.65 0.003% * 0.0783% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - HA LYS+ 63 16.93 +/- 0.38 0.002% * 0.0869% (0.12 0.02 0.02) = 0.000% HB3 GLN 102 - HA ARG+ 53 21.75 +/- 0.76 0.001% * 0.3473% (0.46 0.02 0.02) = 0.000% HB2 PRO 112 - HA ARG+ 53 28.82 +/- 6.92 0.000% * 0.4164% (0.56 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA LYS+ 63 24.03 +/- 0.54 0.000% * 0.2664% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 63 - HA ARG+ 53 24.38 +/- 0.93 0.000% * 0.2516% (0.34 0.02 0.02) = 0.000% HG2 GLU- 18 - HA LYS+ 63 24.97 +/- 0.61 0.000% * 0.2664% (0.36 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA ARG+ 53 22.29 +/- 0.92 0.000% * 0.1330% (0.18 0.02 0.02) = 0.000% HB3 GLN 16 - HA LYS+ 63 25.33 +/- 0.95 0.000% * 0.2664% (0.36 0.02 0.02) = 0.000% HB ILE 29 - HA LYS+ 63 18.80 +/- 0.45 0.001% * 0.0434% (0.06 0.02 0.02) = 0.000% HB2 PRO 112 - HA LYS+ 63 28.28 +/- 4.89 0.000% * 0.2452% (0.33 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 53 28.14 +/- 6.58 0.000% * 0.1260% (0.17 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA LYS+ 63 21.79 +/- 1.20 0.001% * 0.0783% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA LYS+ 63 43.42 +/-12.12 0.000% * 0.1481% (0.20 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 63 27.18 +/- 5.00 0.000% * 0.0742% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA ARG+ 53 41.35 +/-10.91 0.000% * 0.2516% (0.34 0.02 0.02) = 0.000% HB3 CYS 123 - HA ARG+ 53 46.61 +/-11.57 0.000% * 0.4772% (0.64 0.02 0.02) = 0.000% HB3 CYS 123 - HA LYS+ 63 48.84 +/-13.44 0.000% * 0.2810% (0.38 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.408, support = 0.747, residual support = 2.23: T HB3 MET 97 - QG2 ILE 19 2.93 +/- 0.26 84.165% * 74.0532% (0.41 0.75 2.24) = 99.548% kept HG LEU 43 - QG2 ILE 19 4.25 +/- 0.75 14.323% * 1.6385% (0.34 0.02 0.02) = 0.375% HG3 ARG+ 84 - QG2 ILE 19 6.74 +/- 0.73 0.845% * 3.6709% (0.76 0.02 0.02) = 0.050% HG2 ARG+ 22 - QG2 ILE 19 8.92 +/- 1.11 0.210% * 4.7083% (0.98 0.02 0.02) = 0.016% HG LEU 23 - QG2 ILE 19 9.25 +/- 0.61 0.106% * 2.1535% (0.45 0.02 0.02) = 0.004% HB ILE 68 - QG2 ILE 19 9.27 +/- 0.30 0.089% * 1.6385% (0.34 0.02 0.02) = 0.002% HB3 LYS+ 81 - QG2 ILE 19 8.83 +/- 0.26 0.122% * 1.0694% (0.22 0.02 0.02) = 0.002% T HB3 LYS+ 66 - QG2 ILE 19 11.30 +/- 0.23 0.027% * 2.7195% (0.56 0.02 0.02) = 0.001% HG3 LYS+ 78 - QG2 ILE 19 9.68 +/- 0.74 0.079% * 0.7411% (0.15 0.02 0.02) = 0.001% HB ILE 100 - QG2 ILE 19 11.63 +/- 0.51 0.022% * 2.5272% (0.52 0.02 0.02) = 0.001% HG12 ILE 101 - QG2 ILE 19 13.01 +/- 0.36 0.012% * 1.8028% (0.37 0.02 0.02) = 0.000% HB3 MET 126 - QG2 ILE 19 53.44 +/-13.74 0.000% * 1.6385% (0.34 0.02 0.02) = 0.000% HB VAL 122 - QG2 ILE 19 45.62 +/-10.75 0.000% * 1.6385% (0.34 0.02 0.02) = 0.000% Reference assignment not found: HG13 ILE 19 - QG2 ILE 19 Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 941 (1.16, 3.74, 58.38 ppm): 5 chemical-shift based assignments, quality = 0.951, support = 4.85, residual support = 195.2: * O T HB2 LEU 43 - HA LEU 43 2.92 +/- 0.17 99.733% * 98.7268% (0.95 4.85 195.23) = 99.999% kept T HB2 LEU 74 - HA LEU 43 8.86 +/- 0.22 0.133% * 0.2556% (0.60 0.02 0.02) = 0.000% HG3 PRO 59 - HA LEU 43 10.03 +/- 0.52 0.068% * 0.4178% (0.98 0.02 0.02) = 0.000% QB ALA 33 - HA LEU 43 10.00 +/- 0.26 0.065% * 0.2218% (0.52 0.02 0.02) = 0.000% QG2 THR 106 - HA LEU 43 21.55 +/- 1.60 0.001% * 0.3780% (0.88 0.02 0.02) = 0.000% Distance limit 4.99 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 = 0.807, support = 2.74, residual support = 25.2: * T QG2 THR 95 - QG2 ILE 19 2.15 +/- 0.52 99.820% * 99.2364% (0.81 2.74 25.19) = 99.999% kept QG2 THR 79 - QG2 ILE 19 7.18 +/- 0.23 0.176% * 0.6298% (0.70 0.02 0.02) = 0.001% T QG2 THR 61 - QG2 ILE 19 13.91 +/- 0.38 0.004% * 0.1338% (0.15 0.02 0.02) = 0.000% Distance limit 5.06 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 = 0.663, support = 4.33, residual support = 81.8: T QD1 ILE 19 - QG2 ILE 19 2.47 +/- 0.61 61.553% * 53.9830% (1.00 6.50 122.83) = 66.597% kept * O T HG12 ILE 19 - QG2 ILE 19 2.85 +/- 0.44 36.997% * 45.0417% (0.96 5.61 122.83) = 33.399% QG2 VAL 94 - QG2 ILE 19 4.82 +/- 0.44 0.998% * 0.1631% (0.98 0.02 0.02) = 0.003% QG2 THR 96 - QG2 ILE 19 5.74 +/- 0.28 0.258% * 0.0942% (0.57 0.02 0.02) = 0.000% QG2 ILE 68 - QG2 ILE 19 8.60 +/- 0.27 0.023% * 0.1631% (0.98 0.02 0.02) = 0.000% HG LEU 74 - QG2 ILE 19 6.71 +/- 0.86 0.137% * 0.0257% (0.15 0.02 0.02) = 0.000% QG1 VAL 65 - QG2 ILE 19 9.14 +/- 0.47 0.020% * 0.1272% (0.76 0.02 0.02) = 0.000% QG2 ILE 48 - QG2 ILE 19 11.25 +/- 0.41 0.005% * 0.1653% (0.99 0.02 0.02) = 0.000% QG1 VAL 62 - QG2 ILE 19 11.13 +/- 0.90 0.007% * 0.0876% (0.53 0.02 0.02) = 0.000% QG2 ILE 101 - QG2 ILE 19 12.51 +/- 0.28 0.003% * 0.1490% (0.89 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.07 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 = 195.2: * T QD1 LEU 43 - HA LEU 43 2.15 +/- 0.17 100.000% *100.0000% (0.95 5.27 195.23) = 100.000% kept Distance limit 4.40 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 = 0.463, support = 6.35, residual support = 50.4: * HN SER 49 - QG2 ILE 48 3.09 +/- 0.19 98.022% * 97.0827% (0.46 6.35 50.43) = 99.992% kept HN GLY 58 - QG2 ILE 48 6.41 +/- 0.97 1.894% * 0.3923% (0.59 0.02 0.02) = 0.008% HN LEU 67 - QG2 ILE 48 10.93 +/- 0.36 0.055% * 0.4513% (0.68 0.02 0.02) = 0.000% HN THR 106 - QG2 ILE 48 13.47 +/- 2.18 0.022% * 0.4987% (0.75 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 ILE 48 16.51 +/- 0.25 0.004% * 0.4513% (0.68 0.02 0.02) = 0.000% HN GLU- 12 - QG2 ILE 48 20.60 +/- 1.33 0.001% * 0.4987% (0.75 0.02 0.02) = 0.000% HN ASP- 115 - QG2 ILE 48 25.39 +/- 4.30 0.001% * 0.4686% (0.71 0.02 0.02) = 0.000% HN VAL 94 - QG2 ILE 48 21.36 +/- 0.37 0.001% * 0.0731% (0.11 0.02 0.02) = 0.000% HN ASN 89 - QG2 ILE 48 23.80 +/- 1.27 0.001% * 0.0834% (0.13 0.02 0.02) = 0.000% Distance limit 4.66 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 = 0.563, support = 7.29, residual support = 189.9: * HN ILE 48 - QG2 ILE 48 3.69 +/- 0.02 93.077% * 98.7394% (0.56 7.29 189.91) = 99.979% kept HN VAL 47 - QG2 ILE 48 5.93 +/- 0.05 5.417% * 0.3158% (0.66 0.02 34.53) = 0.019% HZ2 TRP 51 - QG2 ILE 48 8.28 +/- 0.44 0.787% * 0.1097% (0.23 0.02 0.02) = 0.001% QD PHE 34 - QG2 ILE 48 10.76 +/- 0.24 0.153% * 0.2864% (0.60 0.02 0.02) = 0.000% QE PHE 34 - QG2 ILE 48 9.40 +/- 0.34 0.348% * 0.1097% (0.23 0.02 0.02) = 0.000% HZ PHE 34 - QG2 ILE 48 10.25 +/- 0.42 0.209% * 0.1097% (0.23 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 ILE 48 17.20 +/- 0.49 0.009% * 0.3294% (0.68 0.02 0.02) = 0.000% Distance limit 4.77 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 = 0.734, support = 0.173, residual support = 0.166: HA LYS+ 60 - QG2 ILE 48 3.38 +/- 0.17 89.711% * 58.5559% (0.74 0.17 0.17) = 98.830% kept * HB THR 61 - QG2 ILE 48 5.39 +/- 0.58 7.176% * 7.2375% (0.80 0.02 10.47) = 0.977% HA TRP 51 - QG2 ILE 48 7.17 +/- 0.45 1.133% * 6.8616% (0.76 0.02 0.02) = 0.146% HA ASN 57 - QG2 ILE 48 7.55 +/- 1.65 1.933% * 1.1192% (0.12 0.02 0.02) = 0.041% HA2 GLY 26 - QG2 ILE 48 14.63 +/- 2.35 0.026% * 7.0002% (0.78 0.02 0.02) = 0.003% HA SER 27 - QG2 ILE 48 14.88 +/- 0.58 0.013% * 5.8082% (0.64 0.02 0.02) = 0.001% HA ALA 37 - QG2 ILE 48 16.76 +/- 0.32 0.006% * 6.0587% (0.67 0.02 0.02) = 0.001% HA SER 88 - QG2 ILE 48 23.10 +/- 1.43 0.001% * 3.2520% (0.36 0.02 0.02) = 0.000% HA ALA 91 - QG2 ILE 48 26.19 +/- 0.56 0.000% * 4.1067% (0.46 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 953 (3.44, 0.72, 16.73 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.41, residual support = 189.9: * O T HA ILE 48 - QG2 ILE 48 2.51 +/- 0.08 99.407% * 99.3493% (0.80 6.41 189.91) = 99.998% kept T HA VAL 62 - QG2 ILE 48 6.02 +/- 0.37 0.577% * 0.2921% (0.75 0.02 13.05) = 0.002% T HA VAL 40 - QG2 ILE 48 11.55 +/- 0.22 0.011% * 0.1540% (0.40 0.02 0.02) = 0.000% HA VAL 80 - QG2 ILE 48 15.27 +/- 0.26 0.002% * 0.1419% (0.37 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 ILE 48 14.49 +/- 0.35 0.003% * 0.0626% (0.16 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.797, support = 6.19, residual support = 189.9: * O T HB ILE 48 - QG2 ILE 48 2.12 +/- 0.01 99.649% * 98.9370% (0.80 6.19 189.91) = 99.999% kept T HD3 PRO 59 - QG2 ILE 48 5.62 +/- 0.55 0.345% * 0.1570% (0.39 0.02 0.13) = 0.001% T HB3 LEU 23 - QG2 ILE 48 11.47 +/- 0.81 0.005% * 0.2978% (0.74 0.02 0.02) = 0.000% T HB2 LEU 17 - QG2 ILE 48 14.71 +/- 0.32 0.001% * 0.2087% (0.52 0.02 0.02) = 0.000% HB2 GLN 16 - QG2 ILE 48 18.16 +/- 0.70 0.000% * 0.1101% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 117 - QG2 ILE 48 30.08 +/- 5.86 0.000% * 0.2893% (0.72 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.524, support = 5.98, residual support = 189.8: * O HG13 ILE 48 - QG2 ILE 48 3.19 +/- 0.14 78.646% * 97.8779% (0.52 5.98 189.91) = 99.934% kept HG2 PRO 59 - QG2 ILE 48 4.48 +/- 0.89 17.209% * 0.2320% (0.37 0.02 0.13) = 0.052% HG3 LYS+ 60 - QG2 ILE 48 5.37 +/- 0.26 3.571% * 0.2320% (0.37 0.02 0.17) = 0.011% T HB3 LYS+ 44 - QG2 ILE 48 7.62 +/- 0.66 0.476% * 0.3981% (0.64 0.02 0.02) = 0.002% HG3 PRO 52 - QG2 ILE 48 10.60 +/- 0.46 0.060% * 0.4275% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 ILE 48 11.65 +/- 0.43 0.034% * 0.4509% (0.72 0.02 0.02) = 0.000% QB ALA 70 - QG2 ILE 48 16.80 +/- 0.29 0.004% * 0.3817% (0.61 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.473, support = 4.13, residual support = 127.2: * T QD1 ILE 48 - QG2 ILE 48 2.10 +/- 0.19 65.949% * 51.1530% (0.71 6.17 189.91) = 66.977% kept O T HG12 ILE 48 - QG2 ILE 48 2.39 +/- 0.21 34.051% * 48.8470% (0.71 5.89 189.91) = 33.023% Distance limit 3.80 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 = 4.56, residual support = 23.4: * O HN GLU- 54 - HA GLU- 54 2.81 +/- 0.01 99.997% * 99.3223% (0.31 4.56 23.39) = 100.000% kept HN LYS+ 66 - HA GLU- 54 16.95 +/- 0.70 0.002% * 0.5210% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HA ASP- 82 20.31 +/- 0.37 0.001% * 0.0854% (0.06 0.02 0.02) = 0.000% HN GLU- 54 - HA ASP- 82 26.33 +/- 0.74 0.000% * 0.0713% (0.05 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 967 (7.82, 4.24, 57.54 ppm): 6 chemical-shift based assignments, quality = 0.473, support = 2.64, residual support = 11.3: * O HN LYS+ 55 - HA GLU- 54 3.26 +/- 0.07 99.959% * 98.5394% (0.47 2.64 11.32) = 100.000% kept HN LYS+ 63 - HA GLU- 54 21.47 +/- 0.87 0.001% * 0.9487% (0.60 0.02 0.02) = 0.000% HN ALA 93 - HA ASP- 82 12.22 +/- 0.64 0.038% * 0.0234% (0.01 0.02 0.02) = 0.000% HN ALA 93 - HA GLU- 54 25.70 +/- 1.11 0.000% * 0.3857% (0.24 0.02 0.02) = 0.000% HN LYS+ 63 - HA ASP- 82 23.52 +/- 0.56 0.001% * 0.0575% (0.04 0.02 0.02) = 0.000% HN LYS+ 55 - HA ASP- 82 27.33 +/- 0.78 0.000% * 0.0453% (0.03 0.02 0.02) = 0.000% Distance limit 4.86 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 = 20.8: * O HB2 ASP- 36 - HA ASP- 36 2.55 +/- 0.22 47.268% * 92.3028% (0.56 1.93 20.80) = 99.936% kept HB VAL 40 - HA GLU- 75 2.56 +/- 0.42 52.116% * 0.0506% (0.03 0.02 33.19) = 0.060% HB3 PRO 59 - HA GLU- 64 5.55 +/- 0.48 0.484% * 0.2331% (0.14 0.02 0.58) = 0.003% HG3 PRO 35 - HA ASP- 36 7.17 +/- 0.02 0.092% * 0.2974% (0.17 0.02 16.97) = 0.001% HB3 PRO 59 - HA GLU- 56 10.70 +/- 0.61 0.009% * 0.5551% (0.32 0.02 0.02) = 0.000% HB2 ASP- 36 - HA SER 85 10.76 +/- 0.80 0.009% * 0.4073% (0.24 0.02 0.02) = 0.000% HB VAL 40 - HA ASP- 36 10.30 +/- 0.32 0.010% * 0.2089% (0.12 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 75 12.78 +/- 0.62 0.003% * 0.2313% (0.14 0.02 0.02) = 0.000% HG3 PRO 35 - HA SER 85 12.24 +/- 0.57 0.004% * 0.1268% (0.07 0.02 0.02) = 0.000% HB3 PRO 59 - HA GLU- 75 15.45 +/- 0.42 0.001% * 0.2667% (0.16 0.02 0.02) = 0.000% HB3 PRO 59 - HA ASP- 36 21.74 +/- 0.43 0.000% * 1.1010% (0.64 0.02 0.02) = 0.000% HB VAL 40 - HA GLU- 64 14.03 +/- 0.55 0.002% * 0.0442% (0.03 0.02 0.02) = 0.000% HB VAL 40 - HA SER 85 15.99 +/- 0.32 0.001% * 0.0891% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 24.23 +/- 6.04 0.000% * 0.2019% (0.12 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 75 16.94 +/- 0.35 0.001% * 0.0720% (0.04 0.02 0.02) = 0.000% HB3 PRO 59 - HA SER 85 24.98 +/- 0.63 0.000% * 0.4696% (0.27 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 56 28.63 +/- 6.86 0.000% * 0.1856% (0.11 0.02 0.02) = 0.000% HB VAL 40 - HA GLU- 56 22.59 +/- 1.46 0.000% * 0.1053% (0.06 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 64 25.01 +/- 0.52 0.000% * 0.2022% (0.12 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 56 29.59 +/- 2.17 0.000% * 0.4816% (0.28 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 25.20 +/- 4.55 0.000% * 0.0848% (0.05 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 56 25.85 +/- 2.65 0.000% * 0.1500% (0.09 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 56 35.27 +/- 8.12 0.000% * 0.1500% (0.09 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 64 31.19 +/- 6.13 0.000% * 0.0780% (0.05 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 64 25.19 +/- 0.48 0.000% * 0.0630% (0.04 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 75 47.96 +/-11.29 0.000% * 0.0720% (0.04 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 75 41.68 +/- 8.11 0.000% * 0.0892% (0.05 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 64 38.20 +/- 8.72 0.000% * 0.0630% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 36 42.28 +/- 5.30 0.000% * 0.4005% (0.23 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 75 36.33 +/- 5.88 0.000% * 0.0970% (0.06 0.02 0.02) = 0.000% HB2 ASP- 115 - HA ASP- 36 46.79 +/- 7.38 0.000% * 0.3681% (0.22 0.02 0.02) = 0.000% HG3 MET 118 - HA ASP- 36 52.62 +/-10.16 0.000% * 0.2974% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 45.71 +/- 5.75 0.000% * 0.1708% (0.10 0.02 0.02) = 0.000% HB2 ASP- 115 - HA SER 85 49.84 +/- 8.06 0.000% * 0.1570% (0.09 0.02 0.02) = 0.000% HG3 MET 118 - HA SER 85 55.33 +/-11.14 0.000% * 0.1268% (0.07 0.02 0.02) = 0.000% Distance limit 5.04 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 = 0.894, support = 4.07, residual support = 18.5: * O HN ASN 57 - HA GLU- 56 2.71 +/- 0.33 97.076% * 93.4784% (0.89 4.07 18.52) = 99.988% kept HN LYS+ 60 - HA GLU- 64 5.42 +/- 0.40 2.180% * 0.4433% (0.86 0.02 5.51) = 0.011% HN LYS+ 32 - HA GLU- 10 7.75 +/- 1.66 0.568% * 0.0853% (0.17 0.02 0.02) = 0.001% HN LYS+ 32 - HA ARG+ 84 9.02 +/- 0.61 0.088% * 0.1514% (0.30 0.02 0.02) = 0.000% HN LYS+ 32 - HA SER 85 11.42 +/- 0.85 0.022% * 0.4388% (0.86 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 56 11.85 +/- 0.54 0.016% * 0.5072% (0.99 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 64 13.64 +/- 0.85 0.009% * 0.4011% (0.78 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 107 15.16 +/- 2.88 0.008% * 0.1804% (0.35 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 75 16.49 +/- 0.66 0.002% * 0.4676% (0.91 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 107 17.79 +/- 4.78 0.005% * 0.1632% (0.32 0.02 0.02) = 0.000% HN ASN 57 - HA LYS+ 108 18.07 +/- 4.99 0.007% * 0.0816% (0.16 0.02 0.02) = 0.000% HN LYS+ 60 - HA LYS+ 108 16.45 +/- 3.11 0.006% * 0.0902% (0.18 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 56 19.01 +/- 2.33 0.001% * 0.4939% (0.96 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 75 19.48 +/- 0.31 0.001% * 0.4553% (0.89 0.02 0.02) = 0.000% HN LYS+ 32 - HA ASP- 36 13.59 +/- 0.14 0.007% * 0.0415% (0.08 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 10 19.05 +/- 3.85 0.002% * 0.0792% (0.15 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 75 23.01 +/- 0.99 0.000% * 0.4231% (0.82 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 64 23.38 +/- 0.25 0.000% * 0.4316% (0.84 0.02 0.02) = 0.000% HN LYS+ 60 - HA SER 85 27.20 +/- 0.77 0.000% * 0.4507% (0.88 0.02 0.02) = 0.000% HN LYS+ 60 - HA ARG+ 84 22.93 +/- 0.77 0.000% * 0.1555% (0.30 0.02 0.02) = 0.000% HN ASN 57 - HA SER 85 27.99 +/- 1.55 0.000% * 0.4078% (0.79 0.02 0.02) = 0.000% HN ASN 57 - HA ARG+ 84 24.01 +/- 1.55 0.000% * 0.1407% (0.27 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 10 23.29 +/- 2.05 0.000% * 0.0876% (0.17 0.02 0.02) = 0.000% HN LYS+ 60 - HA ASP- 36 23.01 +/- 0.46 0.000% * 0.0426% (0.08 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 107 33.82 +/- 2.84 0.000% * 0.1756% (0.34 0.02 0.02) = 0.000% HN ASN 57 - HA ASP- 36 26.48 +/- 1.48 0.000% * 0.0386% (0.08 0.02 0.02) = 0.000% HN LYS+ 32 - HA LYS+ 108 34.55 +/- 3.39 0.000% * 0.0878% (0.17 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 977 (7.51, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.628, support = 4.01, residual support = 19.4: * HE3 TRP 51 - QD1 ILE 29 3.61 +/- 0.25 99.965% * 98.8200% (0.63 4.01 19.38) = 100.000% kept HN ASP- 82 - QD1 ILE 29 14.77 +/- 0.34 0.023% * 0.3711% (0.47 0.02 0.02) = 0.000% HE3 TRP 51 - QG1 VAL 13 18.43 +/- 1.72 0.008% * 0.4616% (0.59 0.02 0.02) = 0.000% HN ASP- 82 - QG1 VAL 13 20.87 +/- 2.38 0.004% * 0.3473% (0.44 0.02 0.02) = 0.000% Distance limit 4.96 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 = 0.272, support = 4.25, residual support = 19.4: * HA TRP 51 - QD1 ILE 29 2.92 +/- 0.13 99.038% * 94.2506% (0.27 4.25 19.38) = 99.994% kept HA2 GLY 26 - QD1 ILE 29 8.51 +/- 1.92 0.471% * 0.9679% (0.59 0.02 0.02) = 0.005% HA SER 27 - QD1 ILE 29 7.39 +/- 0.29 0.412% * 0.2462% (0.15 0.02 0.02) = 0.001% HA LYS+ 60 - QD1 ILE 29 11.32 +/- 0.36 0.031% * 0.3979% (0.24 0.02 0.02) = 0.000% HB THR 61 - QD1 ILE 29 13.37 +/- 0.42 0.011% * 0.7768% (0.48 0.02 0.02) = 0.000% HA2 GLY 26 - QG1 VAL 13 15.65 +/- 2.04 0.007% * 0.9583% (0.59 0.02 0.02) = 0.000% HA SER 27 - QG1 VAL 13 13.41 +/- 1.86 0.022% * 0.2438% (0.15 0.02 0.02) = 0.000% HA TRP 51 - QG1 VAL 13 17.19 +/- 1.97 0.003% * 0.4393% (0.27 0.02 0.02) = 0.000% HA ALA 37 - QD1 ILE 29 15.93 +/- 0.20 0.004% * 0.2795% (0.17 0.02 0.02) = 0.000% HA ALA 37 - QG1 VAL 13 23.59 +/- 2.84 0.001% * 0.2767% (0.17 0.02 0.02) = 0.000% HB THR 61 - QG1 VAL 13 27.97 +/- 1.94 0.000% * 0.7690% (0.47 0.02 0.02) = 0.000% HA LYS+ 60 - QG1 VAL 13 25.91 +/- 2.13 0.000% * 0.3940% (0.24 0.02 0.02) = 0.000% Distance limit 4.39 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) HA GLU- 10 - HA GLU- 10 (0.37) HA ASP- 82 - HA ASP- 82 (0.21) 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 = 0.946, support = 3.94, residual support = 25.7: * T HD2 PRO 52 - QD1 ILE 29 2.84 +/- 0.63 99.456% * 96.6413% (0.95 3.94 25.71) = 99.997% kept HD3 ARG+ 22 - QD1 ILE 29 8.48 +/- 0.63 0.260% * 0.5040% (0.97 0.02 0.02) = 0.001% HD3 ARG+ 53 - QD1 ILE 29 8.71 +/- 0.77 0.254% * 0.4560% (0.88 0.02 0.02) = 0.001% HD3 ARG+ 53 - QG1 VAL 13 15.76 +/- 3.53 0.016% * 0.4420% (0.85 0.02 0.02) = 0.000% T HD2 PRO 52 - QG1 VAL 13 16.24 +/- 1.91 0.006% * 0.4756% (0.92 0.02 0.02) = 0.000% HD3 ARG+ 22 - QG1 VAL 13 16.03 +/- 1.34 0.006% * 0.4885% (0.94 0.02 0.02) = 0.000% HE3 LYS+ 63 - QD1 ILE 29 17.26 +/- 0.75 0.004% * 0.5040% (0.97 0.02 0.02) = 0.000% HE3 LYS+ 63 - QG1 VAL 13 31.14 +/- 1.50 0.000% * 0.4885% (0.94 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 989 (3.08, 0.83, 15.62 ppm): 4 chemical-shift based assignments, quality = 0.473, support = 0.0186, residual support = 0.0186: HA VAL 47 - QD1 ILE 29 3.50 +/- 0.31 90.921% * 28.5239% (0.51 0.02 0.02) = 92.761% kept * HB3 TRP 51 - QD1 ILE 29 5.25 +/- 0.14 9.067% * 22.2886% (0.40 0.02 19.38) = 7.228% HB3 TRP 51 - QG1 VAL 13 18.51 +/- 2.36 0.007% * 21.5758% (0.39 0.02 0.02) = 0.006% HA VAL 47 - QG1 VAL 13 18.35 +/- 1.93 0.005% * 27.6117% (0.49 0.02 0.02) = 0.005% Reference assignment eliminated. Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 990 (2.64, 4.21, 57.06 ppm): 20 chemical-shift based assignments, quality = 0.844, support = 3.3, residual support = 39.4: * O HB3 ASP- 82 - HA ASP- 82 2.97 +/- 0.10 98.438% * 97.1831% (0.84 3.30 39.40) = 99.995% kept HB3 ASP- 36 - HA ASP- 82 6.88 +/- 0.62 0.771% * 0.5476% (0.78 0.02 0.02) = 0.004% HE3 LYS+ 20 - HA GLU- 10 10.25 +/- 2.13 0.745% * 0.0200% (0.03 0.02 0.02) = 0.000% HE3 LYS+ 20 - HA GLU- 12 12.62 +/- 1.90 0.030% * 0.1009% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 20 - HA ASP- 82 16.50 +/- 0.70 0.003% * 0.1359% (0.19 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 10 16.46 +/- 3.39 0.007% * 0.0277% (0.04 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 12 19.98 +/- 2.29 0.001% * 0.1398% (0.20 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 12 25.36 +/- 2.00 0.000% * 0.4372% (0.63 0.02 0.02) = 0.000% HB3 ASP- 36 - HA GLU- 12 25.22 +/- 1.78 0.000% * 0.4063% (0.58 0.02 0.02) = 0.000% HB3 ASP- 36 - HA GLU- 10 21.20 +/- 2.54 0.001% * 0.0805% (0.12 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 10 21.56 +/- 2.11 0.001% * 0.0866% (0.12 0.02 0.02) = 0.000% HB2 ASP- 25 - HA LYS+ 108 21.94 +/- 3.65 0.001% * 0.0285% (0.04 0.02 0.02) = 0.000% HB2 ASP- 25 - HA ASP- 82 27.48 +/- 0.90 0.000% * 0.1885% (0.27 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 12 54.85 +/-15.46 0.000% * 0.1545% (0.22 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA LYS+ 108 34.19 +/- 5.54 0.000% * 0.0315% (0.05 0.02 0.02) = 0.000% HB3 ASP- 82 - HA LYS+ 108 37.80 +/- 2.53 0.000% * 0.0891% (0.13 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA ASP- 82 59.44 +/-15.75 0.000% * 0.2083% (0.30 0.02 0.02) = 0.000% HB3 ASP- 36 - HA LYS+ 108 39.91 +/- 2.62 0.000% * 0.0828% (0.12 0.02 0.02) = 0.000% HE3 LYS+ 20 - HA LYS+ 108 33.63 +/- 3.27 0.000% * 0.0206% (0.03 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 10 51.91 +/-14.22 0.000% * 0.0306% (0.04 0.02 0.02) = 0.000% Distance limit 4.74 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 = 0.128, support = 2.12, residual support = 10.1: O T HG3 GLU- 107 - HA GLU- 107 3.05 +/- 0.74 41.098% * 41.8324% (0.13 2.13 10.18) = 99.287% kept * O T HG3 GLU- 75 - HA GLU- 75 3.24 +/- 0.41 26.340% * 0.2129% (0.07 0.02 29.13) = 0.324% T HG3 GLU- 107 - HA LYS+ 108 5.47 +/- 1.28 4.379% * 0.9093% (0.30 0.02 3.81) = 0.230% O T HG2 GLU- 64 - HA GLU- 64 3.21 +/- 0.43 24.073% * 0.0576% (0.02 0.02 48.28) = 0.080% T HG3 GLU- 75 - HA ASN 76 5.73 +/- 0.73 2.212% * 0.2584% (0.09 0.02 0.02) = 0.033% HB3 LYS+ 117 - HA ASN 119 5.12 +/- 0.32 1.468% * 0.3460% (0.11 0.02 0.65) = 0.029% T HG3 GLU- 54 - HA GLU- 10 11.99 +/- 4.25 0.115% * 1.0865% (0.36 0.02 0.02) = 0.007% HB3 PRO 112 - HA LYS+ 108 12.48 +/- 2.48 0.025% * 2.1707% (0.71 0.02 0.02) = 0.003% HG2 PRO 112 - HA LYS+ 108 12.57 +/- 2.47 0.017% * 2.1258% (0.70 0.02 0.02) = 0.002% HB2 LYS+ 44 - HA GLU- 75 8.37 +/- 0.57 0.072% * 0.2059% (0.07 0.02 0.02) = 0.001% HB2 LYS+ 44 - HA GLU- 64 8.49 +/- 0.69 0.066% * 0.2244% (0.07 0.02 0.02) = 0.001% HB VAL 80 - HA GLU- 75 9.44 +/- 0.60 0.032% * 0.1982% (0.07 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 107 15.22 +/- 2.94 0.006% * 0.9356% (0.31 0.02 0.02) = 0.000% HB3 PRO 116 - HA ASN 119 9.13 +/- 0.78 0.052% * 0.1073% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 15.22 +/- 3.06 0.005% * 0.9163% (0.30 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 10 16.33 +/- 1.64 0.002% * 1.8644% (0.61 0.02 0.02) = 0.000% T HG3 GLU- 54 - HA GLU- 12 15.16 +/- 3.21 0.003% * 0.9722% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA ASN 76 11.84 +/- 0.57 0.009% * 0.2499% (0.08 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA GLU- 64 12.10 +/- 0.83 0.008% * 0.2320% (0.08 0.02 0.02) = 0.000% HB VAL 80 - HA ASN 76 13.48 +/- 0.53 0.004% * 0.2407% (0.08 0.02 0.02) = 0.000% T HG2 GLU- 64 - HA GLU- 107 15.21 +/- 1.85 0.003% * 0.2122% (0.07 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 108 16.78 +/- 2.02 0.001% * 0.4924% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA LYS+ 108 25.80 +/- 4.73 0.000% * 1.9835% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 10 21.04 +/- 1.16 0.000% * 1.9362% (0.64 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 12 21.00 +/- 1.36 0.000% * 1.6684% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 107 28.20 +/- 5.76 0.001% * 0.8549% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA LYS+ 108 23.70 +/- 2.24 0.000% * 1.9185% (0.63 0.02 0.02) = 0.000% T HG3 GLU- 107 - HA GLU- 64 15.88 +/- 1.70 0.002% * 0.1064% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 107 22.09 +/- 2.22 0.000% * 0.8269% (0.27 0.02 0.02) = 0.000% T HG3 GLU- 54 - HA LYS+ 108 25.90 +/- 4.19 0.000% * 1.0765% (0.35 0.02 0.02) = 0.000% HB3 PRO 116 - HA LYS+ 108 22.81 +/- 3.98 0.000% * 0.6149% (0.20 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA GLU- 10 25.09 +/- 1.10 0.000% * 2.0018% (0.66 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 119 20.16 +/- 2.52 0.000% * 0.3708% (0.12 0.02 0.02) = 0.000% HB3 PRO 112 - HA ASN 119 20.30 +/- 1.78 0.000% * 0.3786% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 12 26.47 +/- 1.29 0.000% * 1.7326% (0.57 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 64 18.89 +/- 0.71 0.000% * 0.2161% (0.07 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA LYS+ 108 27.99 +/- 2.33 0.000% * 1.9835% (0.65 0.02 0.02) = 0.000% T HG2 GLU- 64 - HA GLU- 75 15.39 +/- 0.50 0.002% * 0.0528% (0.02 0.02 0.02) = 0.000% T HG3 GLU- 54 - HA GLU- 107 25.61 +/- 3.96 0.000% * 0.4640% (0.15 0.02 0.02) = 0.000% T HG3 GLU- 54 - HA GLU- 64 19.70 +/- 1.80 0.001% * 0.1259% (0.04 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 107 25.36 +/- 4.98 0.000% * 0.2650% (0.09 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA GLU- 107 26.00 +/- 2.64 0.000% * 0.8549% (0.28 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 10 23.69 +/- 2.01 0.000% * 0.4969% (0.16 0.02 0.02) = 0.000% T HG2 GLU- 64 - HA ASN 76 17.32 +/- 0.61 0.001% * 0.0641% (0.02 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA GLU- 12 30.24 +/- 1.29 0.000% * 1.7913% (0.59 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 25.20 +/- 4.55 0.000% * 0.2487% (0.08 0.02 0.02) = 0.000% HB VAL 80 - HA LYS+ 108 33.37 +/- 2.28 0.000% * 1.8474% (0.61 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 64 25.46 +/- 4.44 0.000% * 0.2539% (0.08 0.02 0.02) = 0.000% T HG3 GLU- 107 - HA ASN 119 32.40 +/- 6.67 0.000% * 0.1586% (0.05 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 10 39.30 +/- 6.62 0.000% * 2.1907% (0.72 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 39.01 +/- 6.07 0.000% * 2.1455% (0.71 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 107 31.96 +/- 2.40 0.000% * 0.7963% (0.26 0.02 0.02) = 0.000% T HG3 GLU- 107 - HA GLU- 10 34.81 +/- 4.50 0.000% * 0.9176% (0.30 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 12 28.85 +/- 1.60 0.000% * 0.4447% (0.15 0.02 0.02) = 0.000% T HG3 GLU- 54 - HA GLU- 75 24.92 +/- 1.64 0.000% * 0.1155% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 10 46.36 +/- 9.82 0.000% * 2.0018% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 12 49.49 +/-11.00 0.000% * 1.7913% (0.59 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 12 42.91 +/- 6.72 0.000% * 1.9199% (0.63 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 12 43.20 +/- 7.05 0.000% * 1.9603% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 64 36.41 +/- 8.80 0.000% * 0.2320% (0.08 0.02 0.02) = 0.000% T HG3 GLU- 54 - HA ASN 119 41.79 +/-10.16 0.000% * 0.1878% (0.06 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 64 34.11 +/- 7.62 0.000% * 0.0719% (0.02 0.02 0.02) = 0.000% T HG3 GLU- 54 - HA ASN 76 27.97 +/- 1.71 0.000% * 0.1402% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA ASN 76 48.14 +/-12.16 0.000% * 0.2584% (0.09 0.02 0.02) = 0.000% T HG3 GLU- 107 - HA GLU- 12 39.22 +/- 3.95 0.000% * 0.8212% (0.27 0.02 0.02) = 0.000% T HG3 GLU- 107 - HA ASN 76 29.16 +/- 3.91 0.000% * 0.1184% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 76 37.74 +/- 6.84 0.000% * 0.2769% (0.09 0.02 0.02) = 0.000% T HG3 GLU- 107 - HA GLU- 75 28.38 +/- 3.13 0.000% * 0.0976% (0.03 0.02 0.02) = 0.000% HB3 PRO 112 - HA ASN 76 38.00 +/- 6.78 0.000% * 0.2828% (0.09 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA ASN 119 47.82 +/-11.51 0.000% * 0.3460% (0.11 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 75 36.33 +/- 5.88 0.000% * 0.2281% (0.08 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 75 36.66 +/- 5.95 0.000% * 0.2329% (0.08 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 10 44.19 +/- 8.87 0.000% * 0.6206% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA ASN 119 43.71 +/- 9.82 0.000% * 0.3346% (0.11 0.02 0.02) = 0.000% HB3 PRO 116 - HA ASN 76 46.10 +/-10.88 0.000% * 0.0801% (0.03 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 12 47.20 +/- 9.96 0.000% * 0.5554% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 75 46.57 +/-10.93 0.000% * 0.2129% (0.07 0.02 0.02) = 0.000% T HG2 GLU- 64 - HA ASN 119 38.74 +/- 8.52 0.000% * 0.0859% (0.03 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 75 44.52 +/- 9.65 0.000% * 0.0660% (0.02 0.02 0.02) = 0.000% HB VAL 80 - HA ASN 119 50.84 +/-10.68 0.000% * 0.3222% (0.11 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.10 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 = 0.199, support = 1.96, residual support = 9.46: T HG3 GLU- 109 - HA LYS+ 108 3.00 +/- 0.05 96.063% * 49.1946% (0.20 1.96 9.46) = 99.967% kept HB2 PRO 52 - HA GLU- 10 9.20 +/- 3.34 1.825% * 0.4916% (0.20 0.02 0.02) = 0.019% HG3 GLU- 18 - HA GLU- 10 11.01 +/- 2.90 0.283% * 0.7334% (0.29 0.02 0.02) = 0.004% T HG3 GLU- 109 - HA GLU- 107 6.31 +/- 0.65 1.474% * 0.1368% (0.05 0.02 0.02) = 0.004% HG2 PRO 112 - HA LYS+ 108 12.57 +/- 2.47 0.086% * 1.0278% (0.41 0.02 0.02) = 0.002% HG3 MET 97 - HA ASP- 82 11.60 +/- 0.61 0.030% * 1.3227% (0.53 0.02 0.02) = 0.001% HG3 GLU- 18 - HA ASP- 82 11.36 +/- 0.47 0.033% * 1.0710% (0.43 0.02 0.02) = 0.001% HB2 PRO 52 - HA GLU- 12 13.81 +/- 2.26 0.018% * 1.1738% (0.47 0.02 0.02) = 0.000% HG3 GLU- 18 - HA GLU- 12 14.43 +/- 1.54 0.010% * 1.7511% (0.70 0.02 0.02) = 0.000% T HB2 GLU- 50 - HA GLU- 10 13.97 +/- 1.11 0.011% * 0.8088% (0.32 0.02 0.02) = 0.000% HG3 MET 97 - HA GLU- 10 16.17 +/- 1.72 0.007% * 0.9058% (0.36 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 15.22 +/- 3.06 0.020% * 0.2806% (0.11 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 17.58 +/- 3.73 0.006% * 0.9235% (0.37 0.02 0.02) = 0.000% HB3 PRO 104 - HA LYS+ 108 12.46 +/- 0.95 0.021% * 0.2038% (0.08 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 107 10.50 +/- 0.76 0.061% * 0.0556% (0.02 0.02 0.02) = 0.000% T HB2 GLU- 50 - HA GLU- 12 19.44 +/- 1.20 0.001% * 1.9310% (0.77 0.02 0.02) = 0.000% HG3 MET 97 - HA GLU- 12 20.60 +/- 1.69 0.001% * 2.1627% (0.86 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 10 19.22 +/- 3.05 0.002% * 0.9058% (0.36 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA ASP- 82 14.03 +/- 0.34 0.009% * 0.2066% (0.08 0.02 0.02) = 0.000% HB2 GLU- 50 - HA ASP- 82 18.99 +/- 0.51 0.002% * 1.1810% (0.47 0.02 0.02) = 0.000% HG3 GLN 102 - HA LYS+ 108 19.09 +/- 2.63 0.003% * 0.6245% (0.25 0.02 0.02) = 0.000% HG3 GLN 102 - HA GLU- 107 16.98 +/- 2.71 0.010% * 0.1705% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 107 16.81 +/- 3.50 0.006% * 0.2521% (0.10 0.02 0.02) = 0.000% HB VAL 99 - HA GLU- 10 15.75 +/- 2.20 0.007% * 0.2249% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 12 24.06 +/- 2.08 0.000% * 2.1627% (0.86 0.02 0.02) = 0.000% HB VAL 99 - HA GLU- 12 20.44 +/- 1.45 0.001% * 0.5369% (0.21 0.02 0.02) = 0.000% HB VAL 99 - HA ASP- 82 19.54 +/- 0.42 0.001% * 0.3284% (0.13 0.02 0.02) = 0.000% HB3 GLU- 45 - HA ASP- 82 18.48 +/- 0.66 0.002% * 0.2276% (0.09 0.02 0.02) = 0.000% HB2 PRO 52 - HA ASP- 82 22.82 +/- 0.90 0.001% * 0.7179% (0.29 0.02 0.02) = 0.000% T HB2 GLU- 50 - HA LYS+ 108 25.62 +/- 3.83 0.000% * 0.8245% (0.33 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 26.34 +/- 0.73 0.000% * 1.3227% (0.53 0.02 0.02) = 0.000% HG3 GLN 102 - HA ASP- 82 25.18 +/- 1.59 0.000% * 0.8945% (0.36 0.02 0.02) = 0.000% HG3 GLN 102 - HA GLU- 10 25.76 +/- 2.20 0.000% * 0.6126% (0.24 0.02 0.02) = 0.000% HB2 PRO 52 - HA LYS+ 108 26.73 +/- 3.84 0.000% * 0.5012% (0.20 0.02 0.02) = 0.000% HG3 GLN 102 - HA GLU- 12 30.34 +/- 1.52 0.000% * 1.4627% (0.58 0.02 0.02) = 0.000% HB VAL 99 - HA LYS+ 108 23.30 +/- 2.29 0.001% * 0.2292% (0.09 0.02 0.02) = 0.000% T HB3 GLU- 45 - HA GLU- 10 21.14 +/- 0.84 0.001% * 0.1558% (0.06 0.02 0.02) = 0.000% HG3 MET 97 - HA LYS+ 108 29.59 +/- 2.23 0.000% * 0.9235% (0.37 0.02 0.02) = 0.000% T HB2 GLU- 50 - HA GLU- 107 24.81 +/- 3.23 0.000% * 0.2251% (0.09 0.02 0.02) = 0.000% T HB3 GLU- 45 - HA GLU- 12 26.75 +/- 0.99 0.000% * 0.3721% (0.15 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 10 23.39 +/- 1.11 0.000% * 0.1415% (0.06 0.02 0.02) = 0.000% T HB3 GLU- 45 - HA LYS+ 108 25.35 +/- 3.11 0.000% * 0.1589% (0.06 0.02 0.02) = 0.000% HG3 MET 97 - HA GLU- 107 28.03 +/- 2.40 0.000% * 0.2521% (0.10 0.02 0.02) = 0.000% HB VAL 99 - HA GLU- 107 22.00 +/- 2.16 0.001% * 0.0626% (0.02 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 12 28.44 +/- 1.30 0.000% * 0.3379% (0.13 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 12 42.91 +/- 6.72 0.000% * 2.4072% (0.96 0.02 0.02) = 0.000% HB2 PRO 52 - HA GLU- 107 26.28 +/- 3.36 0.000% * 0.1368% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 39.01 +/- 6.07 0.000% * 1.0082% (0.40 0.02 0.02) = 0.000% T HG3 GLU- 109 - HA GLU- 12 39.21 +/- 4.32 0.000% * 1.1738% (0.47 0.02 0.02) = 0.000% T HG3 GLU- 109 - HA GLU- 10 34.96 +/- 4.77 0.000% * 0.4916% (0.20 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 27.83 +/- 2.07 0.000% * 0.1443% (0.06 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 10 29.95 +/- 2.53 0.000% * 0.1999% (0.08 0.02 0.02) = 0.000% T HB3 GLU- 45 - HA GLU- 107 24.10 +/- 2.91 0.000% * 0.0434% (0.02 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 12 34.51 +/- 1.52 0.000% * 0.4772% (0.19 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 82 44.88 +/- 6.03 0.000% * 1.4722% (0.58 0.02 0.02) = 0.000% HG3 GLU- 18 - HA LYS+ 108 38.33 +/- 2.93 0.000% * 0.7477% (0.30 0.02 0.02) = 0.000% HB3 PRO 104 - HA ASP- 82 32.48 +/- 1.13 0.000% * 0.2919% (0.12 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 12 66.80 +/-16.67 0.000% * 2.3273% (0.92 0.02 0.02) = 0.000% T HG3 GLU- 109 - HA ASP- 82 40.26 +/- 3.62 0.000% * 0.7179% (0.29 0.02 0.02) = 0.000% HG3 MET 126 - HA LYS+ 108 48.12 +/- 8.05 0.000% * 0.9937% (0.39 0.02 0.02) = 0.000% HG3 MET 126 - HA ASP- 82 70.90 +/-18.61 0.000% * 1.4233% (0.57 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 107 25.89 +/- 2.40 0.000% * 0.0394% (0.02 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 12 66.85 +/-16.90 0.000% * 1.6565% (0.66 0.02 0.02) = 0.000% HG2 MET 126 - HA ASP- 82 70.95 +/-18.92 0.000% * 1.0131% (0.40 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 10 64.02 +/-15.69 0.000% * 0.9747% (0.39 0.02 0.02) = 0.000% HG2 MET 126 - HA LYS+ 108 48.24 +/- 7.68 0.000% * 0.7073% (0.28 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 10 64.07 +/-15.91 0.000% * 0.6938% (0.28 0.02 0.02) = 0.000% HG3 GLU- 18 - HA GLU- 107 37.33 +/- 2.59 0.000% * 0.2041% (0.08 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 107 50.00 +/- 9.27 0.000% * 0.2713% (0.11 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 107 50.12 +/- 8.94 0.000% * 0.1931% (0.08 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 994 (1.91, 0.83, 15.60 ppm): 26 chemical-shift based assignments, quality = 0.789, support = 3.87, residual support = 65.5: * O HB ILE 29 - QD1 ILE 29 3.20 +/- 0.01 94.346% * 91.5089% (0.79 3.87 65.51) = 99.979% kept HB2 LEU 23 - QD1 ILE 29 6.75 +/- 0.33 1.123% * 0.5593% (0.93 0.02 0.02) = 0.007% HB2 GLU- 10 - QG1 VAL 13 8.79 +/- 2.40 2.027% * 0.2624% (0.44 0.02 0.02) = 0.006% HB2 GLU- 10 - QD1 ILE 29 8.04 +/- 1.69 0.963% * 0.2651% (0.44 0.02 0.02) = 0.003% HB3 ARG+ 53 - QD1 ILE 29 7.83 +/- 0.38 0.462% * 0.3825% (0.64 0.02 0.02) = 0.002% HB3 GLN 16 - QG1 VAL 13 9.05 +/- 1.29 0.425% * 0.1627% (0.27 0.02 0.02) = 0.001% HB3 GLN 16 - QD1 ILE 29 8.54 +/- 0.79 0.308% * 0.1644% (0.27 0.02 0.02) = 0.001% T HG2 GLU- 18 - QG1 VAL 13 11.85 +/- 2.62 0.142% * 0.1627% (0.27 0.02 0.02) = 0.000% T HG2 GLU- 18 - QD1 ILE 29 9.95 +/- 0.35 0.107% * 0.1644% (0.27 0.02 0.02) = 0.000% HB3 ARG+ 53 - QG1 VAL 13 14.53 +/- 3.15 0.046% * 0.3786% (0.63 0.02 0.02) = 0.000% HB ILE 29 - QG1 VAL 13 13.39 +/- 1.32 0.022% * 0.4687% (0.78 0.02 0.02) = 0.000% HB3 GLN 102 - QD1 ILE 29 15.40 +/- 0.45 0.008% * 0.5302% (0.88 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD1 ILE 29 16.74 +/- 0.59 0.005% * 0.5860% (0.98 0.02 0.02) = 0.000% HB2 LEU 23 - QG1 VAL 13 18.11 +/- 1.62 0.004% * 0.5537% (0.92 0.02 0.02) = 0.000% T HB2 GLU- 75 - QD1 ILE 29 14.53 +/- 0.43 0.011% * 0.1170% (0.19 0.02 0.02) = 0.000% HB2 PRO 112 - QD1 ILE 29 26.72 +/- 4.57 0.001% * 0.5285% (0.88 0.02 0.02) = 0.000% HB3 GLN 102 - QG1 VAL 13 28.15 +/- 1.46 0.000% * 0.5249% (0.87 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 29 26.02 +/- 4.24 0.001% * 0.1813% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG1 VAL 13 30.77 +/- 1.94 0.000% * 0.5801% (0.97 0.02 0.02) = 0.000% HB3 CYS 123 - QG1 VAL 13 50.68 +/-13.58 0.000% * 0.2849% (0.47 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 ILE 29 41.98 +/-10.58 0.000% * 0.2878% (0.48 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 ILE 29 31.99 +/- 6.42 0.000% * 0.2651% (0.44 0.02 0.02) = 0.000% T HB2 GLU- 75 - QG1 VAL 13 26.06 +/- 1.71 0.000% * 0.1158% (0.19 0.02 0.02) = 0.000% HB2 PRO 112 - QG1 VAL 13 38.29 +/- 6.58 0.000% * 0.5232% (0.87 0.02 0.02) = 0.000% HB2 PRO 116 - QG1 VAL 13 41.69 +/- 9.57 0.000% * 0.2624% (0.44 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 13 37.77 +/- 6.37 0.000% * 0.1795% (0.30 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.574, support = 2.1, residual support = 39.8: * O HG12 ILE 29 - QD1 ILE 29 2.14 +/- 0.01 49.547% * 57.6468% (0.95 3.46 65.51) = 60.686% kept O HG13 ILE 29 - QD1 ILE 29 2.14 +/- 0.01 49.614% * 37.2902% (0.82 2.59 65.51) = 39.309% T HG LEU 17 - QD1 ILE 29 4.64 +/- 0.04 0.476% * 0.3093% (0.88 0.02 38.94) = 0.003% HB3 LEU 90 - QG1 VAL 13 10.68 +/- 3.52 0.228% * 0.3117% (0.89 0.02 0.02) = 0.002% HB ILE 19 - QD1 ILE 29 6.44 +/- 0.18 0.067% * 0.2992% (0.85 0.02 0.02) = 0.000% QB ALA 42 - QD1 ILE 29 8.91 +/- 0.23 0.010% * 0.3328% (0.95 0.02 0.02) = 0.000% QG2 THR 24 - QD1 ILE 29 8.54 +/- 0.33 0.013% * 0.2504% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 32 - QD1 ILE 29 7.09 +/- 0.23 0.038% * 0.0768% (0.22 0.02 0.02) = 0.000% T HG LEU 17 - QG1 VAL 13 11.82 +/- 1.56 0.003% * 0.3028% (0.86 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD1 ILE 29 13.06 +/- 0.78 0.001% * 0.3262% (0.93 0.02 0.02) = 0.000% HB ILE 19 - QG1 VAL 13 14.41 +/- 1.75 0.001% * 0.2929% (0.83 0.02 0.02) = 0.000% HG12 ILE 29 - QG1 VAL 13 14.95 +/- 1.47 0.001% * 0.3258% (0.93 0.02 0.02) = 0.000% HG13 ILE 29 - QG1 VAL 13 14.78 +/- 1.29 0.001% * 0.2820% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 32 - QG1 VAL 13 14.16 +/- 2.71 0.001% * 0.0752% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 81 - QD1 ILE 29 17.17 +/- 0.52 0.000% * 0.3381% (0.96 0.02 0.02) = 0.000% QB ALA 42 - QG1 VAL 13 18.45 +/- 1.96 0.000% * 0.3258% (0.93 0.02 0.02) = 0.000% HB3 LEU 90 - QD1 ILE 29 17.82 +/- 1.03 0.000% * 0.3184% (0.90 0.02 0.02) = 0.000% QG2 THR 24 - QG1 VAL 13 17.77 +/- 1.36 0.000% * 0.2452% (0.70 0.02 0.02) = 0.000% HD3 LYS+ 81 - QG1 VAL 13 23.11 +/- 2.56 0.000% * 0.3309% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 60 - QG1 VAL 13 27.46 +/- 2.41 0.000% * 0.3194% (0.91 0.02 0.02) = 0.000% Distance limit 4.30 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) Peak 1002 (0.29, 0.83, 15.60 ppm): 4 chemical-shift based assignments, quality = 0.975, support = 0.02, residual support = 0.02: * T QD2 LEU 23 - QD1 ILE 29 3.68 +/- 0.34 99.958% * 24.8862% (0.98 0.02 0.02) = 99.958% kept T QD2 LEU 23 - QG1 VAL 13 14.36 +/- 1.40 0.041% * 24.6694% (0.97 0.02 0.02) = 0.040% T QG1 VAL 122 - QD1 ILE 29 33.82 +/- 8.00 0.001% * 25.3326% (0.99 0.02 0.02) = 0.001% T QG1 VAL 122 - QG1 VAL 13 41.43 +/-10.35 0.000% * 25.1119% (0.98 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1005 (8.34, 4.26, 56.70 ppm): 77 chemical-shift based assignments, quality = 0.299, support = 2.25, residual support = 6.35: * O HN GLU- 109 - HA LYS+ 108 2.55 +/- 0.16 30.259% * 53.5819% (0.45 3.35 9.46) = 67.057% kept O HN LYS+ 108 - HA LYS+ 108 2.71 +/- 0.26 24.136% * 32.5988% (0.27 3.36 12.14) = 32.541% O HN LYS+ 108 - HA GLU- 107 2.82 +/- 0.47 22.624% * 0.3236% (0.45 0.02 3.81) = 0.303% O HN ASN 76 - HA ASN 76 2.85 +/- 0.02 15.451% * 0.1076% (0.15 0.02 0.98) = 0.069% O HN ASN 76 - HA GLU- 75 3.25 +/- 0.08 7.097% * 0.0854% (0.12 0.02 0.02) = 0.025% HN GLU- 109 - HA GLU- 107 6.49 +/- 0.41 0.128% * 0.5335% (0.74 0.02 0.02) = 0.003% HN ALA 103 - HA GLU- 64 5.86 +/- 0.56 0.277% * 0.2254% (0.31 0.02 0.02) = 0.003% HN GLU- 50 - HA GLU- 56 10.94 +/- 2.44 0.011% * 0.0971% (0.14 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 107 13.88 +/- 1.12 0.001% * 0.4925% (0.69 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 64 13.47 +/- 0.29 0.001% * 0.2598% (0.36 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 107 19.24 +/- 3.26 0.001% * 0.2994% (0.42 0.02 0.02) = 0.000% HN GLY 114 - HA LYS+ 108 16.37 +/- 2.47 0.001% * 0.1795% (0.25 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 10 15.51 +/- 1.48 0.001% * 0.3460% (0.48 0.02 0.02) = 0.000% HN GLU- 50 - HA ARG+ 84 16.43 +/- 0.75 0.000% * 0.4585% (0.64 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 15.95 +/- 1.54 0.001% * 0.2953% (0.41 0.02 0.02) = 0.000% HN GLY 114 - HA ASN 119 15.62 +/- 1.28 0.001% * 0.1897% (0.26 0.02 0.02) = 0.000% HN ASN 76 - HA ARG+ 84 15.11 +/- 0.23 0.001% * 0.1864% (0.26 0.02 0.02) = 0.000% HN GLY 71 - HA ASN 76 13.62 +/- 0.42 0.001% * 0.0715% (0.10 0.02 0.02) = 0.000% HN GLY 71 - HA ARG+ 84 15.05 +/- 0.62 0.001% * 0.1239% (0.17 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 75 16.36 +/- 0.26 0.000% * 0.2100% (0.29 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 75 13.58 +/- 0.24 0.001% * 0.0567% (0.08 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 64 15.24 +/- 0.65 0.001% * 0.1056% (0.15 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 64 16.48 +/- 1.52 0.000% * 0.1481% (0.21 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 56 19.73 +/- 4.73 0.001% * 0.0912% (0.13 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 64 18.75 +/- 1.71 0.000% * 0.2441% (0.34 0.02 0.02) = 0.000% HN ALA 103 - HA ASN 76 18.83 +/- 1.04 0.000% * 0.2295% (0.32 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 107 22.99 +/- 3.48 0.000% * 0.5678% (0.79 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 56 16.48 +/- 1.35 0.000% * 0.0842% (0.12 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 56 19.21 +/- 4.91 0.001% * 0.0553% (0.08 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 75 18.50 +/- 0.76 0.000% * 0.1822% (0.25 0.02 0.02) = 0.000% HN GLU- 50 - HA ASN 76 20.42 +/- 0.35 0.000% * 0.2646% (0.37 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 23.72 +/- 4.03 0.000% * 0.3405% (0.47 0.02 0.02) = 0.000% HN GLU- 50 - HA SER 85 20.49 +/- 0.82 0.000% * 0.1731% (0.24 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 64 17.76 +/- 0.29 0.000% * 0.0702% (0.10 0.02 0.02) = 0.000% HN ASN 76 - HA SER 85 18.01 +/- 0.45 0.000% * 0.0704% (0.10 0.02 0.02) = 0.000% HN GLY 71 - HA SER 85 17.46 +/- 0.69 0.000% * 0.0467% (0.07 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 10 20.77 +/- 2.03 0.000% * 0.0935% (0.13 0.02 0.02) = 0.000% HN GLU- 109 - HA ASN 119 27.95 +/- 4.14 0.000% * 0.3380% (0.47 0.02 0.02) = 0.000% HN ALA 103 - HA ARG+ 84 26.80 +/- 0.51 0.000% * 0.3978% (0.55 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASN 119 30.70 +/- 5.15 0.000% * 0.2050% (0.29 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 107 29.58 +/- 4.07 0.000% * 0.1534% (0.21 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 107 28.96 +/- 3.24 0.000% * 0.2308% (0.32 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 10 27.84 +/- 2.41 0.000% * 0.3001% (0.42 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 20.97 +/- 1.48 0.000% * 0.0517% (0.07 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 10 24.98 +/- 1.39 0.000% * 0.1407% (0.20 0.02 0.02) = 0.000% HN ALA 103 - HA ASN 119 39.41 +/- 9.82 0.000% * 0.3120% (0.43 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 64 28.86 +/- 4.45 0.000% * 0.1370% (0.19 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 56 26.40 +/- 5.98 0.000% * 0.0512% (0.07 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASN 76 30.10 +/- 3.02 0.000% * 0.1508% (0.21 0.02 0.02) = 0.000% HN GLU- 109 - HA ASN 76 32.44 +/- 3.13 0.000% * 0.2487% (0.35 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 31.43 +/- 3.91 0.000% * 0.0920% (0.13 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 75 31.27 +/- 2.45 0.000% * 0.1974% (0.27 0.02 0.02) = 0.000% HN GLY 114 - HA ASN 76 41.16 +/- 7.61 0.000% * 0.1395% (0.19 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 75 29.12 +/- 2.32 0.000% * 0.1197% (0.17 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 10 35.50 +/- 4.69 0.000% * 0.3251% (0.45 0.02 0.02) = 0.000% HN ASN 76 - HA LYS+ 108 31.02 +/- 2.69 0.000% * 0.1384% (0.19 0.02 0.02) = 0.000% HN ALA 103 - HA SER 85 30.81 +/- 0.49 0.000% * 0.1501% (0.21 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 56 23.38 +/- 1.04 0.000% * 0.0262% (0.04 0.02 0.02) = 0.000% HN GLU- 109 - HA ARG+ 84 37.78 +/- 2.94 0.000% * 0.4309% (0.60 0.02 0.02) = 0.000% HN ASN 76 - HA ASN 119 50.91 +/-12.51 0.000% * 0.1463% (0.20 0.02 0.02) = 0.000% HN GLU- 50 - HA ASN 119 41.16 +/- 8.08 0.000% * 0.3597% (0.50 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 10 34.76 +/- 4.36 0.000% * 0.1972% (0.27 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 56 25.69 +/- 1.10 0.000% * 0.0395% (0.05 0.02 0.02) = 0.000% HN LYS+ 108 - HA ARG+ 84 36.33 +/- 2.76 0.000% * 0.2613% (0.36 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 75 39.58 +/- 6.45 0.000% * 0.1108% (0.15 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 12 23.95 +/- 2.20 0.000% * 0.0140% (0.02 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 10 40.53 +/- 6.58 0.000% * 0.1824% (0.25 0.02 0.02) = 0.000% HN GLY 114 - HA ARG+ 84 44.20 +/- 6.12 0.000% * 0.2418% (0.34 0.02 0.02) = 0.000% HN GLY 71 - HA ASN 119 51.42 +/-13.07 0.000% * 0.0972% (0.14 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 12 32.51 +/- 1.58 0.000% * 0.0448% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HA SER 85 41.80 +/- 3.13 0.000% * 0.1626% (0.23 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 12 29.60 +/- 1.64 0.000% * 0.0210% (0.03 0.02 0.02) = 0.000% HN LYS+ 108 - HA SER 85 40.37 +/- 2.83 0.000% * 0.0986% (0.14 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 12 39.80 +/- 4.17 0.000% * 0.0486% (0.07 0.02 0.02) = 0.000% HN GLY 114 - HA SER 85 47.94 +/- 6.43 0.000% * 0.0913% (0.13 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 12 39.21 +/- 3.54 0.000% * 0.0295% (0.04 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 12 44.06 +/- 7.53 0.000% * 0.0273% (0.04 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.237, support = 1.89, residual support = 5.34: * O HN GLU- 109 - HA LYS+ 108 2.55 +/- 0.16 57.974% * 46.2186% (0.42 3.35 9.46) = 56.433% kept O HN LYS+ 108 - HA LYS+ 108 2.71 +/- 0.26 42.021% * 49.2271% (0.45 3.36 12.14) = 43.567% HN ALA 103 - HA LYS+ 108 15.95 +/- 1.54 0.001% * 0.2885% (0.44 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 10 15.51 +/- 1.48 0.001% * 0.1232% (0.19 0.02 0.02) = 0.000% HN GLY 71 - HA ASP- 82 15.35 +/- 0.65 0.001% * 0.1002% (0.15 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 10 20.77 +/- 2.03 0.000% * 0.2289% (0.35 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 20.97 +/- 1.48 0.000% * 0.2209% (0.34 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 12 23.95 +/- 2.20 0.000% * 0.4106% (0.63 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 23.72 +/- 4.03 0.000% * 0.1229% (0.19 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 10 27.84 +/- 2.41 0.000% * 0.2891% (0.44 0.02 0.02) = 0.000% HN GLU- 50 - HA ASP- 82 20.97 +/- 0.46 0.000% * 0.0539% (0.08 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 31.43 +/- 3.91 0.000% * 0.2285% (0.35 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 12 32.51 +/- 1.58 0.000% * 0.5186% (0.79 0.02 0.02) = 0.000% HN ALA 103 - HA ASP- 82 28.39 +/- 0.66 0.000% * 0.1265% (0.19 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 10 34.76 +/- 4.36 0.000% * 0.2936% (0.45 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 10 35.50 +/- 4.69 0.000% * 0.2765% (0.42 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 12 39.21 +/- 3.54 0.000% * 0.5267% (0.80 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 12 39.80 +/- 4.17 0.000% * 0.4960% (0.76 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASP- 82 38.81 +/- 2.54 0.000% * 0.1285% (0.20 0.02 0.02) = 0.000% HN GLU- 109 - HA ASP- 82 40.57 +/- 2.84 0.000% * 0.1210% (0.18 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.266, support = 0.0116, residual support = 3.09: HN ASN 15 - HA GLU- 12 3.79 +/- 0.42 20.225% * 5.3018% (0.46 0.02 5.32) = 58.082% kept HN CYS 121 - HA ASN 119 2.99 +/- 0.09 67.402% * 0.6875% (0.06 0.02 0.02) = 25.099% * HN LYS+ 110 - HA LYS+ 108 5.94 +/- 1.14 4.272% * 4.9051% (0.42 0.02 0.02) = 11.351% HN ASN 15 - HA GLU- 10 6.65 +/- 1.26 1.359% * 4.2503% (0.37 0.02 0.02) = 3.129% HN MET 118 - HA ASN 119 4.94 +/- 0.16 3.362% * 0.7447% (0.06 0.02 0.02) = 1.356% HN GLU- 75 - HA ASN 76 5.13 +/- 0.05 2.619% * 0.5709% (0.05 0.02 0.02) = 0.810% HN LYS+ 110 - HA GLU- 107 8.89 +/- 0.80 0.116% * 1.6046% (0.14 0.02 0.02) = 0.101% HN VAL 122 - HA ASN 119 6.96 +/- 0.63 0.641% * 0.1911% (0.02 0.02 0.02) = 0.066% HN MET 118 - HA LYS+ 108 26.52 +/- 4.25 0.000% * 5.3136% (0.46 0.02 0.02) = 0.001% HN GLU- 75 - HA GLU- 10 22.75 +/- 1.26 0.000% * 5.3673% (0.46 0.02 0.02) = 0.001% HN MET 118 - HA GLU- 107 28.92 +/- 5.42 0.001% * 1.7382% (0.15 0.02 0.02) = 0.001% HN GLU- 75 - HA GLU- 12 27.50 +/- 1.48 0.000% * 6.6951% (0.58 0.02 0.02) = 0.000% HN CYS 121 - HA LYS+ 108 32.02 +/- 5.00 0.000% * 4.9051% (0.42 0.02 0.02) = 0.000% HN GLU- 75 - HA LYS+ 108 30.43 +/- 2.40 0.000% * 5.3136% (0.46 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 107 34.26 +/- 6.12 0.000% * 1.6046% (0.14 0.02 0.02) = 0.000% HN GLU- 75 - HA GLU- 107 28.50 +/- 2.77 0.000% * 1.7382% (0.15 0.02 0.02) = 0.000% HN MET 118 - HA ASN 76 48.40 +/-12.23 0.000% * 0.5709% (0.05 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 10 36.32 +/- 4.85 0.000% * 4.9547% (0.43 0.02 0.02) = 0.000% HN LYS+ 110 - HA ASN 119 26.19 +/- 2.79 0.000% * 0.6875% (0.06 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 12 49.66 +/-11.59 0.000% * 6.6951% (0.58 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 12 40.51 +/- 4.79 0.000% * 6.1804% (0.53 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 108 35.07 +/- 5.65 0.000% * 1.3638% (0.12 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 10 46.61 +/-10.19 0.000% * 5.3673% (0.46 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 12 53.70 +/-12.98 0.000% * 6.1804% (0.53 0.02 0.02) = 0.000% HN ASN 15 - HA LYS+ 108 38.98 +/- 2.89 0.000% * 4.2078% (0.36 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 10 50.77 +/-11.68 0.000% * 4.9547% (0.43 0.02 0.02) = 0.000% HN CYS 121 - HA ASN 76 52.73 +/-13.86 0.000% * 0.5270% (0.05 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 107 37.20 +/- 6.67 0.000% * 0.4461% (0.04 0.02 0.02) = 0.000% HN ASN 15 - HA ASN 76 30.49 +/- 0.79 0.000% * 0.4521% (0.04 0.02 0.02) = 0.000% HN LYS+ 110 - HA ASN 76 33.99 +/- 3.79 0.000% * 0.5270% (0.05 0.02 0.02) = 0.000% HN GLU- 75 - HA ASN 119 50.05 +/-11.90 0.000% * 0.7447% (0.06 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 107 38.43 +/- 2.12 0.000% * 1.3765% (0.12 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 12 56.21 +/-13.58 0.000% * 1.7184% (0.15 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 10 53.26 +/-12.39 0.000% * 1.3776% (0.12 0.02 0.02) = 0.000% HN ASN 15 - HA ASN 119 52.46 +/-11.85 0.000% * 0.5897% (0.05 0.02 0.02) = 0.000% HN VAL 122 - HA ASN 76 55.13 +/-14.49 0.000% * 0.1465% (0.01 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.97 A violated in 8 structures by 0.11 A, eliminated. Peak unassigned. Peak 1009 (7.35, 4.28, 56.67 ppm): Eliminated by volume filter. No tentative assignment possible. 28 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QE PHE 34 - HA ARG+ 84 7.32 +/- 0.48 30.866% * 7.9982% (0.38 0.02 0.02) = 49.370% HE22 GLN 102 - HA GLU- 64 6.70 +/- 0.75 51.524% * 3.4023% (0.16 0.02 0.02) = 35.057% HZ PHE 34 - HA ARG+ 84 9.59 +/- 0.71 6.219% * 7.9982% (0.38 0.02 0.02) = 9.947% HZ2 TRP 51 - HA GLU- 64 10.50 +/- 0.49 3.662% * 2.2206% (0.11 0.02 0.02) = 1.626% QE PHE 34 - HA SER 85 10.81 +/- 0.54 2.982% * 2.5951% (0.12 0.02 0.02) = 1.548% HE22 GLN 102 - HA GLU- 107 17.09 +/- 2.26 0.503% * 4.9367% (0.24 0.02 0.02) = 0.497% HZ PHE 34 - HA SER 85 13.43 +/- 0.70 0.807% * 2.5951% (0.12 0.02 0.02) = 0.419% QE PHE 34 - HA GLU- 75 12.57 +/- 0.56 1.237% * 1.6587% (0.08 0.02 0.02) = 0.410% HZ PHE 34 - HA GLU- 75 14.68 +/- 0.47 0.482% * 1.6587% (0.08 0.02 0.02) = 0.160% HZ2 TRP 51 - HA ARG+ 84 19.33 +/- 0.57 0.092% * 7.9982% (0.38 0.02 0.02) = 0.147% HE22 GLN 102 - HA GLU- 75 16.15 +/- 1.18 0.257% * 2.5413% (0.12 0.02 0.02) = 0.131% QE PHE 34 - HA GLU- 64 16.34 +/- 0.44 0.256% * 2.2206% (0.11 0.02 0.02) = 0.114% HE22 GLN 102 - HA ASN 76 16.94 +/- 1.10 0.195% * 2.7979% (0.13 0.02 0.02) = 0.109% QE PHE 34 - HA ASN 76 16.55 +/- 0.53 0.233% * 1.8262% (0.09 0.02 0.02) = 0.085% HE22 GLN 102 - HA ARG+ 84 22.61 +/- 1.22 0.035% * 12.2543% (0.59 0.02 0.02) = 0.085% HZ2 TRP 51 - HA GLU- 107 19.28 +/- 2.43 0.115% * 3.2221% (0.15 0.02 0.02) = 0.074% HZ PHE 34 - HA GLU- 64 17.91 +/- 0.45 0.148% * 2.2206% (0.11 0.02 0.02) = 0.066% HZ2 TRP 51 - HA GLU- 75 17.94 +/- 0.40 0.145% * 1.6587% (0.08 0.02 0.02) = 0.048% HZ PHE 34 - HA ASN 76 19.07 +/- 0.47 0.099% * 1.8262% (0.09 0.02 0.02) = 0.036% HZ2 TRP 51 - HA ASN 76 20.63 +/- 0.54 0.063% * 1.8262% (0.09 0.02 0.02) = 0.023% HZ2 TRP 51 - HA SER 85 23.34 +/- 0.59 0.029% * 2.5951% (0.12 0.02 0.02) = 0.015% HE22 GLN 102 - HA SER 85 26.52 +/- 1.20 0.013% * 3.9760% (0.19 0.02 0.02) = 0.011% QE PHE 34 - HA GLU- 107 26.57 +/- 2.45 0.016% * 3.2221% (0.15 0.02 0.02) = 0.010% HZ PHE 34 - HA GLU- 107 29.09 +/- 2.83 0.010% * 3.2221% (0.15 0.02 0.02) = 0.006% HE22 GLN 102 - HA ASN 119 41.30 +/-10.34 0.006% * 3.8975% (0.19 0.02 0.02) = 0.005% HZ2 TRP 51 - HA ASN 119 39.98 +/- 9.05 0.003% * 2.5438% (0.12 0.02 0.02) = 0.002% QE PHE 34 - HA ASN 119 42.14 +/- 8.40 0.002% * 2.5438% (0.12 0.02 0.02) = 0.001% HZ PHE 34 - HA ASN 119 46.55 +/- 9.28 0.001% * 2.5438% (0.12 0.02 0.02) = 0.001% Peak unassigned. Peak 1012 (4.80, 4.28, 56.88 ppm): Eliminated by volume filter. No tentative assignment possible. 32 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLU- 18 - HA ARG+ 84 5.22 +/- 0.46 28.154% * 4.3200% (0.46 0.02 0.50) = 45.354% HB THR 39 - HA GLU- 75 5.15 +/- 0.24 29.432% * 3.0346% (0.32 0.02 0.02) = 33.304% HA GLU- 18 - HA SER 85 6.54 +/- 0.77 7.076% * 4.5180% (0.48 0.02 0.02) = 11.921% HA ASN 15 - HA GLU- 10 5.64 +/- 1.39 28.811% * 0.5970% (0.06 0.02 0.02) = 6.414% HA GLU- 18 - HA GLU- 10 9.30 +/- 2.43 5.552% * 0.6944% (0.07 0.02 0.02) = 1.438% HA LEU 23 - HA GLU- 56 11.01 +/- 0.95 0.326% * 4.7185% (0.50 0.02 0.02) = 0.574% HA LEU 23 - HA GLU- 64 12.58 +/- 0.45 0.140% * 6.1489% (0.65 0.02 0.02) = 0.321% HB THR 39 - HA ARG+ 84 12.39 +/- 0.24 0.148% * 4.0146% (0.43 0.02 0.02) = 0.221% HA ASN 15 - HA ARG+ 84 14.37 +/- 0.95 0.066% * 3.7141% (0.39 0.02 0.02) = 0.092% HA ASN 15 - HA SER 85 15.19 +/- 1.26 0.048% * 3.8843% (0.41 0.02 0.02) = 0.070% HB THR 39 - HA SER 85 15.47 +/- 0.42 0.039% * 4.1985% (0.45 0.02 0.02) = 0.061% HA LEU 23 - HA ARG+ 84 17.30 +/- 0.53 0.020% * 7.2181% (0.77 0.02 0.02) = 0.053% HA LEU 23 - HA GLU- 75 17.30 +/- 0.31 0.020% * 5.4561% (0.58 0.02 0.02) = 0.041% HA LEU 23 - HA GLU- 10 15.25 +/- 2.68 0.088% * 1.1603% (0.12 0.02 0.02) = 0.038% HB THR 39 - HA GLU- 64 17.11 +/- 0.51 0.023% * 3.4199% (0.36 0.02 0.02) = 0.029% HA LEU 23 - HA SER 85 21.04 +/- 0.57 0.006% * 7.5488% (0.80 0.02 0.02) = 0.017% HA GLU- 18 - HA GLU- 75 18.53 +/- 0.34 0.013% * 3.2654% (0.35 0.02 0.02) = 0.016% HA LEU 23 - HA GLU- 107 22.18 +/- 2.30 0.007% * 4.0452% (0.43 0.02 0.02) = 0.010% HA ASN 15 - HA GLU- 56 21.10 +/- 2.12 0.007% * 2.4279% (0.26 0.02 0.02) = 0.006% HA GLU- 18 - HA GLU- 56 22.65 +/- 1.87 0.004% * 2.8240% (0.30 0.02 0.02) = 0.005% HA GLU- 18 - HA GLU- 64 24.84 +/- 0.31 0.002% * 3.6801% (0.39 0.02 0.02) = 0.003% HB THR 39 - HA GLU- 56 24.85 +/- 1.65 0.002% * 2.6243% (0.28 0.02 0.02) = 0.002% HA LEU 23 - HA LYS+ 108 23.32 +/- 2.55 0.005% * 1.1680% (0.12 0.02 0.02) = 0.002% HA ASN 15 - HA GLU- 75 26.12 +/- 0.93 0.002% * 2.8075% (0.30 0.02 0.02) = 0.002% HA ASN 15 - HA GLU- 64 28.46 +/- 0.76 0.001% * 3.1640% (0.34 0.02 0.02) = 0.001% HB THR 39 - HA GLU- 10 22.66 +/- 1.25 0.004% * 0.6453% (0.07 0.02 0.02) = 0.001% HB THR 39 - HA GLU- 107 30.60 +/- 2.42 0.001% * 2.2499% (0.24 0.02 0.02) = 0.001% HA GLU- 18 - HA GLU- 107 36.29 +/- 2.57 0.000% * 2.4210% (0.26 0.02 0.02) = 0.000% HA ASN 15 - HA GLU- 107 37.54 +/- 2.55 0.000% * 2.0815% (0.22 0.02 0.02) = 0.000% HB THR 39 - HA LYS+ 108 32.27 +/- 2.17 0.001% * 0.6496% (0.07 0.02 0.02) = 0.000% HA GLU- 18 - HA LYS+ 108 37.31 +/- 2.89 0.000% * 0.6991% (0.07 0.02 0.02) = 0.000% HA ASN 15 - HA LYS+ 108 38.12 +/- 2.80 0.000% * 0.6010% (0.06 0.02 0.02) = 0.000% Peak unassigned. Peak 1014 (4.44, 4.25, 56.86 ppm): Eliminated by volume filter. No tentative assignment possible. 88 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: O HA PRO 86 - HA SER 85 4.41 +/- 0.01 56.336% * 0.2784% (0.06 0.02 0.02) = 35.936% HA MET 118 - HA ASN 119 5.17 +/- 0.14 21.785% * 0.3808% (0.09 0.02 0.02) = 19.009% HA LYS+ 66 - HA GLU- 64 6.63 +/- 0.14 4.882% * 1.3855% (0.31 0.02 0.02) = 15.498% HA LYS+ 111 - HA LYS+ 108 9.51 +/- 1.19 0.779% * 3.9960% (0.89 0.02 0.02) = 7.128% HA HIS+ 14 - HA GLU- 12 6.59 +/- 0.38 5.346% * 0.5299% (0.12 0.02 0.02) = 6.491% HA HIS+ 14 - HA GLU- 10 9.24 +/- 1.45 1.229% * 1.2719% (0.28 0.02 0.02) = 3.581% HA LYS+ 66 - HA GLU- 75 8.81 +/- 0.31 0.906% * 1.3192% (0.29 0.02 0.02) = 2.740% HA PRO 86 - HA ARG+ 84 6.82 +/- 0.10 4.128% * 0.2895% (0.06 0.02 0.02) = 2.739% HA LYS+ 111 - HA GLU- 107 12.50 +/- 1.67 0.224% * 3.7303% (0.83 0.02 0.02) = 1.910% HB THR 24 - HA GLU- 56 10.90 +/- 1.85 0.548% * 1.3655% (0.31 0.02 0.02) = 1.715% HA GLU- 50 - HA GLU- 56 10.80 +/- 2.74 0.746% * 0.5727% (0.13 0.02 0.02) = 0.979% HB THR 24 - HA GLU- 64 13.14 +/- 1.04 0.095% * 2.5813% (0.58 0.02 0.02) = 0.561% HA GLU- 50 - HA GLU- 10 13.47 +/- 1.62 0.092% * 1.6941% (0.38 0.02 0.02) = 0.356% HA PRO 116 - HA ASN 119 8.55 +/- 0.38 1.108% * 0.0969% (0.02 0.02 0.02) = 0.246% HA PRO 86 - HA ASP- 82 8.39 +/- 0.72 1.398% * 0.0439% (0.01 0.02 0.02) = 0.141% HB THR 24 - HA GLU- 10 19.42 +/- 3.09 0.012% * 4.0392% (0.90 0.02 0.02) = 0.113% HB THR 24 - HA LYS+ 108 20.81 +/- 2.84 0.009% * 4.0586% (0.91 0.02 0.02) = 0.085% HB THR 24 - HA GLU- 107 19.82 +/- 2.62 0.010% * 3.7888% (0.85 0.02 0.02) = 0.084% HA PRO 86 - HA GLU- 10 17.32 +/- 3.23 0.034% * 0.8155% (0.18 0.02 0.02) = 0.063% HA GLU- 50 - HA GLU- 64 16.10 +/- 0.34 0.024% * 1.0826% (0.24 0.02 0.02) = 0.059% HA LYS+ 111 - HA GLU- 56 22.58 +/- 5.10 0.014% * 1.3444% (0.30 0.02 0.02) = 0.044% HA HIS+ 14 - HA SER 85 15.72 +/- 2.22 0.041% * 0.4342% (0.10 0.02 0.02) = 0.041% HA HIS+ 14 - HA ARG+ 84 15.45 +/- 1.47 0.037% * 0.4516% (0.10 0.02 0.02) = 0.038% HA LYS+ 66 - HA GLU- 107 21.00 +/- 1.93 0.008% * 2.0336% (0.45 0.02 0.02) = 0.035% HA GLU- 50 - HA ARG+ 84 16.14 +/- 0.89 0.025% * 0.6015% (0.13 0.02 0.02) = 0.034% HA LYS+ 111 - HA GLU- 64 23.24 +/- 3.34 0.005% * 2.5415% (0.57 0.02 0.02) = 0.031% HB THR 24 - HA GLU- 75 21.26 +/- 1.00 0.005% * 2.4578% (0.55 0.02 0.02) = 0.027% HA LYS+ 66 - HA GLU- 56 17.37 +/- 0.83 0.016% * 0.7329% (0.16 0.02 0.02) = 0.026% HA LYS+ 66 - HA ARG+ 84 17.44 +/- 0.49 0.015% * 0.7697% (0.17 0.02 0.02) = 0.026% HA GLU- 50 - HA GLU- 75 18.38 +/- 0.43 0.011% * 1.0308% (0.23 0.02 0.02) = 0.026% HA PRO 116 - HA GLU- 107 25.09 +/- 5.00 0.015% * 0.5964% (0.13 0.02 0.02) = 0.020% HA LYS+ 66 - HA GLU- 10 22.08 +/- 1.50 0.004% * 2.1680% (0.48 0.02 0.02) = 0.019% HA PRO 116 - HA LYS+ 108 22.54 +/- 4.03 0.012% * 0.6389% (0.14 0.02 0.02) = 0.018% HA GLU- 50 - HA GLU- 12 18.77 +/- 1.66 0.011% * 0.7059% (0.16 0.02 0.02) = 0.018% HA LYS+ 66 - HA LYS+ 108 22.90 +/- 1.81 0.003% * 2.1785% (0.49 0.02 0.02) = 0.017% HA MET 118 - HA GLU- 107 29.79 +/- 5.27 0.003% * 2.3444% (0.52 0.02 0.02) = 0.015% HA MET 118 - HA LYS+ 108 27.33 +/- 4.19 0.002% * 2.5114% (0.56 0.02 0.02) = 0.013% HB THR 24 - HA GLU- 12 23.09 +/- 1.83 0.003% * 1.6829% (0.38 0.02 0.02) = 0.012% HA GLU- 50 - HA LYS+ 108 25.38 +/- 4.31 0.003% * 1.7023% (0.38 0.02 0.02) = 0.011% HA PRO 86 - HA GLU- 75 18.74 +/- 0.38 0.010% * 0.4962% (0.11 0.02 0.02) = 0.011% HB THR 24 - HA ARG+ 84 22.73 +/- 0.75 0.003% * 1.4340% (0.32 0.02 0.02) = 0.010% HA GLU- 50 - HA GLU- 107 24.85 +/- 3.72 0.003% * 1.5891% (0.36 0.02 0.02) = 0.009% HA GLU- 50 - HA SER 85 19.96 +/- 0.96 0.007% * 0.5783% (0.13 0.02 0.02) = 0.009% HA LYS+ 66 - HA SER 85 21.42 +/- 0.42 0.004% * 0.7401% (0.17 0.02 0.02) = 0.007% HA PRO 86 - HA GLU- 12 20.04 +/- 1.96 0.008% * 0.3398% (0.08 0.02 0.02) = 0.006% HA LYS+ 111 - HA ASN 119 22.56 +/- 2.55 0.005% * 0.6060% (0.14 0.02 0.02) = 0.006% HB THR 24 - HA SER 85 26.36 +/- 0.77 0.001% * 1.3789% (0.31 0.02 0.02) = 0.004% HA HIS+ 14 - HA GLU- 56 23.07 +/- 2.38 0.003% * 0.4300% (0.10 0.02 0.02) = 0.003% HA LYS+ 66 - HA ASP- 82 18.40 +/- 0.35 0.011% * 0.1167% (0.03 0.02 0.02) = 0.003% HA LYS+ 66 - HA GLU- 12 27.11 +/- 1.31 0.001% * 0.9033% (0.20 0.02 0.02) = 0.002% HA MET 118 - HA GLU- 64 37.82 +/- 8.10 0.001% * 1.5973% (0.36 0.02 0.02) = 0.002% HA LYS+ 111 - HA GLU- 10 37.69 +/- 5.15 0.000% * 3.9768% (0.89 0.02 0.02) = 0.002% HA LYS+ 111 - HA GLU- 75 34.83 +/- 4.08 0.000% * 2.4198% (0.54 0.02 0.02) = 0.002% HA HIS+ 14 - HA GLU- 75 27.41 +/- 0.89 0.001% * 0.7739% (0.17 0.02 0.02) = 0.002% HA MET 118 - HA GLU- 56 34.67 +/- 7.68 0.001% * 0.8449% (0.19 0.02 0.02) = 0.002% HB THR 24 - HA ASN 119 40.68 +/-10.56 0.001% * 0.6155% (0.14 0.02 0.02) = 0.002% HA PRO 116 - HA GLU- 64 33.88 +/- 7.48 0.001% * 0.4063% (0.09 0.02 0.02) = 0.001% HA MET 118 - HA GLU- 75 47.70 +/-10.51 0.000% * 1.5208% (0.34 0.02 0.02) = 0.001% HA HIS+ 14 - HA GLU- 64 30.15 +/- 1.29 0.001% * 0.8128% (0.18 0.02 0.02) = 0.001% HA GLU- 50 - HA ASP- 82 21.44 +/- 0.70 0.004% * 0.0912% (0.02 0.02 0.02) = 0.001% HA PRO 116 - HA GLU- 56 30.68 +/- 6.91 0.002% * 0.2149% (0.05 0.02 0.02) = 0.001% HA PRO 86 - HA GLU- 64 29.17 +/- 0.62 0.001% * 0.5212% (0.12 0.02 0.02) = 0.001% HA HIS+ 14 - HA ASP- 82 21.81 +/- 1.54 0.004% * 0.0685% (0.02 0.02 0.02) = 0.001% HA MET 118 - HA GLU- 10 47.16 +/-10.21 0.000% * 2.4994% (0.56 0.02 0.02) = 0.001% HB THR 24 - HA ASP- 82 26.61 +/- 0.79 0.001% * 0.2175% (0.05 0.02 0.02) = 0.001% HA LYS+ 111 - HA GLU- 12 41.72 +/- 5.51 0.000% * 1.6570% (0.37 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 56 29.94 +/- 2.62 0.001% * 0.2757% (0.06 0.02 0.02) = 0.000% HA LYS+ 111 - HA ARG+ 84 40.50 +/- 4.00 0.000% * 1.4119% (0.32 0.02 0.02) = 0.000% HA MET 118 - HA GLU- 12 50.10 +/-11.74 0.000% * 1.0414% (0.23 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 75 44.29 +/- 9.52 0.000% * 0.3869% (0.09 0.02 0.02) = 0.000% HA HIS+ 14 - HA LYS+ 108 40.05 +/- 2.79 0.000% * 1.2780% (0.29 0.02 0.02) = 0.000% HA LYS+ 66 - HA ASN 119 43.97 +/-10.73 0.000% * 0.3303% (0.07 0.02 0.02) = 0.000% HA HIS+ 14 - HA GLU- 107 39.44 +/- 2.02 0.000% * 1.1930% (0.27 0.02 0.02) = 0.000% HA LYS+ 111 - HA SER 85 44.40 +/- 4.25 0.000% * 1.3576% (0.30 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 10 44.15 +/- 8.57 0.000% * 0.6358% (0.14 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 107 41.56 +/- 2.74 0.000% * 0.7649% (0.17 0.02 0.02) = 0.000% HA PRO 86 - HA LYS+ 108 42.79 +/- 3.01 0.000% * 0.8194% (0.18 0.02 0.02) = 0.000% HA MET 118 - HA ARG+ 84 51.53 +/- 9.95 0.000% * 0.8874% (0.20 0.02 0.02) = 0.000% HA GLU- 50 - HA ASN 119 41.65 +/- 8.30 0.000% * 0.2581% (0.06 0.02 0.02) = 0.000% HA MET 118 - HA SER 85 55.02 +/-10.30 0.000% * 0.8532% (0.19 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 12 47.28 +/- 9.67 0.000% * 0.2649% (0.06 0.02 0.02) = 0.000% HA HIS+ 14 - HA ASN 119 53.52 +/-12.14 0.000% * 0.1938% (0.04 0.02 0.02) = 0.000% HA LYS+ 111 - HA ASP- 82 43.54 +/- 4.34 0.000% * 0.2141% (0.05 0.02 0.02) = 0.000% HA PRO 116 - HA ARG+ 84 48.38 +/- 8.64 0.000% * 0.2257% (0.05 0.02 0.02) = 0.000% HA PRO 116 - HA SER 85 52.00 +/- 8.91 0.000% * 0.2171% (0.05 0.02 0.02) = 0.000% HA MET 118 - HA ASP- 82 54.99 +/-10.76 0.000% * 0.1346% (0.03 0.02 0.02) = 0.000% HA PRO 86 - HA ASN 119 58.18 +/-11.02 0.000% * 0.1243% (0.03 0.02 0.02) = 0.000% HA PRO 116 - HA ASP- 82 51.87 +/- 9.53 0.000% * 0.0342% (0.01 0.02 0.02) = 0.000% Peak unassigned. Peak 1021 (4.26, 4.26, 56.70 ppm): 10 diagonal assignments: * HA GLU- 107 - HA GLU- 107 (0.73) kept HA ARG+ 84 - HA ARG+ 84 (0.56) HA ASN 119 - HA ASN 119 (0.44) HA GLU- 64 - HA GLU- 64 (0.41) HA GLU- 75 - HA GLU- 75 (0.33) HA ASN 76 - HA ASN 76 (0.31) HA SER 85 - HA SER 85 (0.22) HA GLU- 56 - HA GLU- 56 (0.15) HA GLU- 10 - HA GLU- 10 (0.13) HA LYS+ 108 - HA LYS+ 108 (0.13) 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) HA GLU- 10 - HA GLU- 10 (0.24) HA ASP- 82 - HA ASP- 82 (0.16) Peak 1051 (1.99, 4.25, 56.88 ppm): Eliminated by volume filter. No tentative assignment possible. 126 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: * O T HB2 LYS+ 108 - HA LYS+ 108 2.75 +/- 0.15 15.848% * 46.7441% (0.65 2.56 12.14) = 46.967% O T HB3 GLU- 56 - HA GLU- 56 2.55 +/- 0.20 26.030% * 27.8569% (0.26 3.87 35.76) = 45.973% O T HB3 GLU- 75 - HA GLU- 75 2.55 +/- 0.06 23.846% * 4.4613% (0.16 1.00 29.13) = 6.745% O T HB3 GLU- 107 - HA GLU- 107 2.69 +/- 0.22 19.455% * 0.1442% (0.26 0.02 10.18) = 0.178% T HB2 GLU- 18 - HA ARG+ 84 3.82 +/- 1.17 7.341% * 0.1480% (0.26 0.02 0.50) = 0.069% T HB2 LYS+ 108 - HA GLU- 107 4.44 +/- 0.57 1.113% * 0.4650% (0.83 0.02 3.81) = 0.033% HB3 PRO 31 - HA GLU- 10 5.63 +/- 2.07 4.823% * 0.0625% (0.11 0.02 0.02) = 0.019% T HB2 GLU- 18 - HA SER 85 5.81 +/- 1.79 0.477% * 0.1574% (0.28 0.02 0.02) = 0.005% HB2 PRO 86 - HA SER 85 5.21 +/- 0.19 0.338% * 0.2172% (0.39 0.02 0.02) = 0.005% T HB3 GLU- 107 - HA LYS+ 108 5.17 +/- 0.45 0.420% * 0.1134% (0.20 0.02 3.81) = 0.003% T HB2 HIS+ 14 - HA GLU- 10 8.69 +/- 1.79 0.036% * 0.2619% (0.47 0.02 0.02) = 0.001% HG3 PRO 112 - HA LYS+ 108 11.84 +/- 2.52 0.038% * 0.2308% (0.41 0.02 0.02) = 0.001% HB2 PRO 86 - HA ARG+ 84 7.97 +/- 0.57 0.028% * 0.2042% (0.36 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 64 9.22 +/- 1.55 0.029% * 0.1869% (0.33 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 75 7.73 +/- 0.67 0.036% * 0.1468% (0.26 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 12 7.00 +/- 0.54 0.063% * 0.0766% (0.14 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 10 10.74 +/- 2.43 0.017% * 0.2130% (0.38 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 108 12.57 +/- 2.47 0.009% * 0.2115% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 19.72 +/- 5.29 0.005% * 0.2457% (0.44 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 107 10.89 +/- 1.00 0.005% * 0.2132% (0.38 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 107 14.44 +/- 3.04 0.003% * 0.2936% (0.52 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 15.22 +/- 3.06 0.002% * 0.2690% (0.48 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 12 8.81 +/- 1.24 0.018% * 0.0183% (0.03 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 64 12.44 +/- 0.89 0.002% * 0.1550% (0.28 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 64 11.83 +/- 0.43 0.003% * 0.0942% (0.17 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 13.09 +/- 0.84 0.001% * 0.1676% (0.30 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA SER 85 15.36 +/- 2.80 0.001% * 0.1935% (0.35 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA ARG+ 84 14.96 +/- 2.37 0.001% * 0.1819% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 64 16.91 +/- 2.16 0.000% * 0.4076% (0.73 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA LYS+ 108 19.83 +/- 4.95 0.001% * 0.2145% (0.38 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 64 14.98 +/- 1.92 0.001% * 0.1264% (0.23 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 10 18.41 +/- 4.01 0.000% * 0.2130% (0.38 0.02 0.02) = 0.000% HB3 PRO 31 - HA ARG+ 84 12.20 +/- 0.61 0.002% * 0.0434% (0.08 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 107 19.83 +/- 4.44 0.000% * 0.2728% (0.49 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 64 16.77 +/- 0.97 0.000% * 0.2391% (0.43 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 10 19.33 +/- 3.15 0.000% * 0.2940% (0.52 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 75 16.99 +/- 0.39 0.000% * 0.2264% (0.40 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 12 14.39 +/- 1.56 0.001% * 0.0623% (0.11 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 56 18.92 +/- 4.93 0.001% * 0.0762% (0.14 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 75 18.69 +/- 0.79 0.000% * 0.3125% (0.56 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 85 13.74 +/- 0.89 0.001% * 0.0461% (0.08 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 17.50 +/- 2.72 0.000% * 0.1126% (0.20 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA ARG+ 84 15.08 +/- 0.38 0.001% * 0.0583% (0.10 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 56 23.94 +/- 6.26 0.000% * 0.1551% (0.28 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 107 25.41 +/- 4.83 0.000% * 0.1600% (0.29 0.02 0.02) = 0.000% HB VAL 73 - HA ARG+ 84 17.70 +/- 0.57 0.000% * 0.0959% (0.17 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 107 25.58 +/- 3.65 0.000% * 0.1769% (0.32 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 24.23 +/- 6.04 0.000% * 0.1421% (0.25 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 64 24.62 +/- 4.49 0.000% * 0.2573% (0.46 0.02 0.02) = 0.000% HG2 PRO 116 - HA LYS+ 108 22.82 +/- 3.74 0.000% * 0.1258% (0.22 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 107 30.95 +/- 5.47 0.000% * 0.3354% (0.60 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 25.20 +/- 4.55 0.000% * 0.2358% (0.42 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 75 22.62 +/- 2.14 0.000% * 0.1769% (0.32 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 56 22.85 +/- 2.29 0.000% * 0.1772% (0.32 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA SER 85 18.66 +/- 0.29 0.000% * 0.0620% (0.11 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 64 24.06 +/- 0.63 0.000% * 0.2391% (0.43 0.02 0.02) = 0.000% HB VAL 73 - HA SER 85 20.89 +/- 0.44 0.000% * 0.1020% (0.18 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 56 22.83 +/- 1.73 0.000% * 0.1441% (0.26 0.02 0.02) = 0.000% HB3 MET 118 - HA LYS+ 108 28.56 +/- 4.31 0.000% * 0.2638% (0.47 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 12 21.91 +/- 2.12 0.000% * 0.0860% (0.15 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 56 19.60 +/- 2.19 0.000% * 0.0423% (0.08 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 75 26.89 +/- 2.03 0.000% * 0.2784% (0.50 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 75 25.64 +/- 0.81 0.000% * 0.2264% (0.40 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 12 22.14 +/- 3.22 0.000% * 0.0623% (0.11 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 10 25.05 +/- 1.68 0.000% * 0.1381% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 75 29.62 +/- 2.16 0.000% * 0.3859% (0.69 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 64 33.88 +/- 7.37 0.000% * 0.1403% (0.25 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA ARG+ 84 25.14 +/- 1.34 0.000% * 0.1480% (0.26 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 108 27.77 +/- 3.18 0.000% * 0.1391% (0.25 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 56 23.51 +/- 1.11 0.000% * 0.0934% (0.17 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 10 23.39 +/- 1.11 0.000% * 0.0839% (0.15 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 56 35.63 +/- 8.24 0.000% * 0.1772% (0.32 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 56 22.24 +/- 1.16 0.000% * 0.0568% (0.10 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 107 25.89 +/- 2.40 0.000% * 0.1075% (0.19 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 64 29.96 +/- 0.80 0.000% * 0.3300% (0.59 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 64 29.76 +/- 1.54 0.000% * 0.2940% (0.52 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 64 38.65 +/- 8.81 0.000% * 0.2940% (0.52 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 75 23.46 +/- 0.33 0.000% * 0.0664% (0.12 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 75 27.54 +/- 3.15 0.000% * 0.1196% (0.21 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 75 48.33 +/-11.49 0.000% * 0.2784% (0.50 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 56 30.73 +/- 7.14 0.000% * 0.0845% (0.15 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA SER 85 28.87 +/- 1.37 0.000% * 0.1574% (0.28 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA GLU- 10 35.30 +/- 4.72 0.000% * 0.3631% (0.65 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 10 31.15 +/- 2.91 0.000% * 0.1664% (0.30 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 56 31.62 +/- 2.69 0.000% * 0.1989% (0.36 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 64 26.29 +/- 0.28 0.000% * 0.0701% (0.13 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 27.83 +/- 2.07 0.000% * 0.0845% (0.15 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 75 35.90 +/- 5.74 0.000% * 0.2436% (0.43 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 75 44.20 +/- 9.56 0.000% * 0.1328% (0.24 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 75 36.33 +/- 5.88 0.000% * 0.2232% (0.40 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 107 35.89 +/- 2.54 0.000% * 0.2728% (0.49 0.02 0.02) = 0.000% HG3 PRO 104 - HA ARG+ 84 31.06 +/- 1.60 0.000% * 0.1156% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ARG+ 84 36.90 +/- 2.87 0.000% * 0.2522% (0.45 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 10 38.89 +/- 6.37 0.000% * 0.2292% (0.41 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 107 39.24 +/- 2.47 0.000% * 0.3354% (0.60 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA LYS+ 108 36.95 +/- 2.79 0.000% * 0.2145% (0.38 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 10 47.87 +/-10.98 0.000% * 0.2619% (0.47 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 39.01 +/- 6.07 0.000% * 0.2100% (0.37 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 10 34.19 +/- 4.10 0.000% * 0.1126% (0.20 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA LYS+ 108 39.87 +/- 3.51 0.000% * 0.2638% (0.47 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 107 42.60 +/- 2.65 0.000% * 0.3765% (0.67 0.02 0.02) = 0.000% HG3 PRO 104 - HA SER 85 35.11 +/- 1.64 0.000% * 0.1230% (0.22 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 12 29.51 +/- 1.62 0.000% * 0.0404% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA SER 85 40.93 +/- 2.91 0.000% * 0.2682% (0.48 0.02 0.02) = 0.000% HB3 GLU- 107 - HA ARG+ 84 35.19 +/- 3.00 0.000% * 0.0782% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 12 28.44 +/- 1.30 0.000% * 0.0245% (0.04 0.02 0.02) = 0.000% HB2 PRO 86 - HA LYS+ 108 43.91 +/- 2.79 0.000% * 0.2961% (0.53 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 107 35.72 +/- 3.08 0.000% * 0.0800% (0.14 0.02 0.02) = 0.000% HG3 PRO 112 - HA ARG+ 84 41.63 +/- 5.65 0.000% * 0.1592% (0.28 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 12 50.86 +/-12.43 0.000% * 0.0766% (0.14 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 10 43.98 +/- 9.43 0.000% * 0.1250% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 84 41.86 +/- 5.54 0.000% * 0.1459% (0.26 0.02 0.02) = 0.000% HB3 PRO 31 - HA LYS+ 108 36.24 +/- 3.70 0.000% * 0.0629% (0.11 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA GLU- 12 39.76 +/- 3.98 0.000% * 0.1062% (0.19 0.02 0.02) = 0.000% HB3 MET 118 - HA ARG+ 84 52.20 +/-11.00 0.000% * 0.1819% (0.32 0.02 0.02) = 0.000% HG3 PRO 112 - HA SER 85 45.51 +/- 5.84 0.000% * 0.1693% (0.30 0.02 0.02) = 0.000% HB3 GLU- 107 - HA SER 85 39.24 +/- 3.07 0.000% * 0.0832% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 12 35.82 +/- 2.27 0.000% * 0.0487% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 45.71 +/- 5.75 0.000% * 0.1552% (0.28 0.02 0.02) = 0.000% HB3 MET 118 - HA SER 85 55.67 +/-11.35 0.000% * 0.1935% (0.35 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 12 42.86 +/- 6.86 0.000% * 0.0670% (0.12 0.02 0.02) = 0.000% HG2 PRO 116 - HA ARG+ 84 48.25 +/- 9.01 0.000% * 0.0868% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 12 42.91 +/- 6.72 0.000% * 0.0614% (0.11 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 12 47.05 +/-10.67 0.000% * 0.0365% (0.07 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 12 38.70 +/- 3.37 0.000% * 0.0329% (0.06 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 85 51.87 +/- 9.35 0.000% * 0.0923% (0.16 0.02 0.02) = 0.000% Reference assignment eliminated. Peak unassigned. Peak 1052 (1.96, 4.22, 56.81 ppm): 105 chemical-shift based assignments, quality = 0.0849, support = 1.31, residual support = 6.97: * O T HB2 GLU- 10 - HA GLU- 10 2.69 +/- 0.17 46.084% * 31.3688% (0.15 2.32 12.39) = 56.254% kept O T HB2 LYS+ 108 - HA LYS+ 108 2.75 +/- 0.15 40.887% * 27.3238% (0.12 2.56 12.14) = 43.474% HG3 PRO 31 - HA GLU- 10 5.94 +/- 1.86 4.513% * 0.8271% (0.46 0.02 0.02) = 0.145% T HB VAL 13 - HA GLU- 12 5.34 +/- 0.69 1.111% * 1.4984% (0.84 0.02 0.75) = 0.065% T HB3 GLU- 109 - HA LYS+ 108 5.31 +/- 0.36 0.939% * 1.0776% (0.60 0.02 9.46) = 0.039% T HB2 LYS+ 108 - HA GLU- 107 4.44 +/- 0.57 3.063% * 0.0700% (0.04 0.02 3.81) = 0.008% T HB2 GLU- 75 - HA ASN 76 4.45 +/- 0.21 2.368% * 0.0335% (0.02 0.02 0.02) = 0.003% HG3 PRO 31 - HA GLU- 12 8.73 +/- 1.68 0.062% * 1.1554% (0.65 0.02 0.02) = 0.003% T HB VAL 13 - HA GLU- 10 9.35 +/- 1.59 0.066% * 1.0727% (0.60 0.02 0.02) = 0.003% T HB2 GLU- 10 - HA GLU- 12 7.63 +/- 0.91 0.142% * 0.3770% (0.21 0.02 0.02) = 0.002% T HB3 GLU- 109 - HA GLU- 107 8.10 +/- 1.03 0.118% * 0.3531% (0.20 0.02 0.02) = 0.002% T HB2 PRO 86 - HA ASP- 82 7.51 +/- 1.14 0.150% * 0.1083% (0.06 0.02 0.02) = 0.001% HB VAL 73 - HA ASN 76 6.50 +/- 0.57 0.281% * 0.0462% (0.03 0.02 0.02) = 0.001% HG2 PRO 112 - HA LYS+ 108 12.57 +/- 2.47 0.026% * 0.4540% (0.25 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 107 10.89 +/- 1.00 0.014% * 0.2289% (0.13 0.02 0.02) = 0.000% T HB2 PRO 35 - HA ASP- 82 11.20 +/- 0.38 0.009% * 0.3003% (0.17 0.02 0.02) = 0.000% T HB2 PRO 116 - HA ASN 119 7.77 +/- 0.92 0.121% * 0.0224% (0.01 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA GLU- 10 15.81 +/- 3.29 0.003% * 0.7859% (0.44 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 13.09 +/- 0.84 0.004% * 0.6987% (0.39 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASN 119 10.31 +/- 0.98 0.019% * 0.0882% (0.05 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA LYS+ 108 19.83 +/- 4.95 0.002% * 0.5682% (0.32 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 10 18.41 +/- 4.01 0.001% * 0.5694% (0.32 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 15.22 +/- 3.06 0.005% * 0.1487% (0.08 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA LYS+ 108 20.54 +/- 4.37 0.001% * 0.7843% (0.44 0.02 0.02) = 0.000% T HB2 PRO 35 - HA GLU- 10 19.48 +/- 2.48 0.000% * 1.0238% (0.57 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 108 21.97 +/- 3.78 0.000% * 1.0586% (0.59 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA GLU- 12 20.28 +/- 2.37 0.000% * 1.0978% (0.61 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA ASP- 82 14.85 +/- 0.31 0.002% * 0.1670% (0.09 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 10 19.33 +/- 3.15 0.001% * 0.3692% (0.21 0.02 0.02) = 0.000% T HB VAL 73 - HA ASP- 82 16.39 +/- 0.49 0.001% * 0.2305% (0.13 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 12 22.14 +/- 3.22 0.000% * 0.7954% (0.44 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 107 19.83 +/- 4.44 0.001% * 0.1862% (0.10 0.02 0.02) = 0.000% T HB2 PRO 35 - HA GLU- 12 23.77 +/- 1.29 0.000% * 1.4301% (0.80 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA GLU- 107 20.24 +/- 4.01 0.001% * 0.2570% (0.14 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 107 24.59 +/- 4.81 0.000% * 0.3469% (0.19 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 12 21.91 +/- 2.12 0.000% * 0.5157% (0.29 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 107 25.58 +/- 3.65 0.000% * 0.2570% (0.14 0.02 0.02) = 0.000% T HB2 PRO 116 - HA LYS+ 108 23.82 +/- 4.00 0.000% * 0.2693% (0.15 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 10 25.05 +/- 1.68 0.000% * 0.7859% (0.44 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 108 27.77 +/- 3.18 0.000% * 0.7843% (0.44 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 10 24.75 +/- 1.20 0.000% * 0.5694% (0.32 0.02 0.02) = 0.000% HG3 PRO 31 - HA ASP- 82 21.38 +/- 0.60 0.000% * 0.2426% (0.14 0.02 0.02) = 0.000% T HB VAL 13 - HA ASP- 82 24.60 +/- 2.84 0.000% * 0.3147% (0.18 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 12 29.51 +/- 1.62 0.000% * 1.0978% (0.61 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA ASP- 82 19.94 +/- 2.71 0.000% * 0.0792% (0.04 0.02 0.02) = 0.000% T HB2 PRO 116 - HA GLU- 107 26.33 +/- 5.05 0.000% * 0.0882% (0.05 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA LYS+ 108 27.84 +/- 2.30 0.000% * 0.5682% (0.32 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 119 20.16 +/- 2.52 0.001% * 0.0378% (0.02 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 12 29.74 +/- 1.38 0.000% * 0.7954% (0.44 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 107 25.80 +/- 2.74 0.000% * 0.1862% (0.10 0.02 0.02) = 0.000% T HB2 PRO 35 - HA ASN 76 19.67 +/- 0.37 0.000% * 0.0602% (0.03 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 10 31.15 +/- 2.91 0.000% * 0.7001% (0.39 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA GLU- 10 35.39 +/- 4.95 0.000% * 1.0799% (0.60 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA ASP- 82 26.75 +/- 1.17 0.000% * 0.2305% (0.13 0.02 0.02) = 0.000% HG3 PRO 31 - HA LYS+ 108 35.65 +/- 4.01 0.000% * 0.8254% (0.46 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 12 39.59 +/- 4.71 0.000% * 1.5084% (0.84 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 12 35.82 +/- 2.27 0.000% * 0.9780% (0.55 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 12 46.61 +/-10.11 0.000% * 1.4819% (0.83 0.02 0.02) = 0.000% T HB2 PRO 35 - HA LYS+ 108 38.66 +/- 3.01 0.000% * 1.0217% (0.57 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA ASN 119 27.21 +/- 3.64 0.000% * 0.0898% (0.05 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 10 43.56 +/- 8.96 0.000% * 1.0608% (0.59 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASN 76 22.95 +/- 2.20 0.000% * 0.0412% (0.02 0.02 0.02) = 0.000% T HB VAL 13 - HA LYS+ 108 41.64 +/- 3.91 0.000% * 1.0705% (0.60 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA LYS+ 108 34.49 +/- 4.68 0.000% * 0.2693% (0.15 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASN 76 45.37 +/-10.35 0.000% * 0.0624% (0.03 0.02 0.02) = 0.000% HB2 PRO 86 - HA ASN 76 21.57 +/- 0.99 0.000% * 0.0217% (0.01 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 39.01 +/- 6.07 0.000% * 0.4549% (0.25 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA ASP- 82 30.42 +/- 1.02 0.000% * 0.1670% (0.09 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA ASN 76 25.29 +/- 1.05 0.000% * 0.0462% (0.03 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 107 35.28 +/- 3.35 0.000% * 0.2704% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 12 42.91 +/- 6.72 0.000% * 0.6355% (0.36 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASP- 82 32.84 +/- 1.98 0.000% * 0.2054% (0.11 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA GLU- 10 35.30 +/- 4.72 0.000% * 0.2142% (0.12 0.02 0.02) = 0.000% HB VAL 73 - HA ASN 119 48.74 +/-12.80 0.000% * 0.0653% (0.04 0.02 0.02) = 0.000% T HB2 PRO 35 - HA GLU- 107 37.51 +/- 2.73 0.000% * 0.3348% (0.19 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA ASN 119 36.65 +/- 9.01 0.000% * 0.0473% (0.03 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA GLU- 12 39.76 +/- 3.98 0.000% * 0.2992% (0.17 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASN 119 37.47 +/- 8.08 0.000% * 0.0582% (0.03 0.02 0.02) = 0.000% HB3 GLU- 109 - HA ASP- 82 41.06 +/- 3.79 0.000% * 0.3168% (0.18 0.02 0.02) = 0.000% T HB2 PRO 116 - HA GLU- 12 47.71 +/-10.58 0.000% * 0.3770% (0.21 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA ASN 119 30.16 +/- 5.09 0.000% * 0.0178% (0.01 0.02 0.02) = 0.000% HG3 PRO 31 - HA ASN 76 28.94 +/- 0.32 0.000% * 0.0486% (0.03 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA ASN 76 33.48 +/- 4.02 0.000% * 0.0635% (0.04 0.02 0.02) = 0.000% T HB VAL 13 - HA GLU- 107 41.20 +/- 2.43 0.000% * 0.3507% (0.20 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA GLU- 107 33.99 +/- 4.05 0.000% * 0.0882% (0.05 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASP- 82 51.34 +/- 9.37 0.000% * 0.3112% (0.17 0.02 0.02) = 0.000% T HB2 PRO 116 - HA GLU- 10 44.71 +/- 9.40 0.000% * 0.2699% (0.15 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA ASN 119 38.28 +/- 8.41 0.000% * 0.0653% (0.04 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA ASN 76 28.56 +/- 1.14 0.000% * 0.0335% (0.02 0.02 0.02) = 0.000% HB2 PRO 86 - HA LYS+ 108 43.91 +/- 2.79 0.000% * 0.3684% (0.21 0.02 0.02) = 0.000% T HB2 PRO 116 - HA ASN 76 46.64 +/-11.33 0.000% * 0.0159% (0.01 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA ASN 119 48.09 +/-11.83 0.000% * 0.0473% (0.03 0.02 0.02) = 0.000% T HB VAL 13 - HA ASN 76 33.64 +/- 1.99 0.000% * 0.0631% (0.04 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA ASN 76 26.93 +/- 1.46 0.000% * 0.0159% (0.01 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 76 37.74 +/- 6.84 0.000% * 0.0267% (0.01 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 82 44.88 +/- 6.03 0.000% * 0.1335% (0.07 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 107 42.60 +/- 2.65 0.000% * 0.1207% (0.07 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA ASN 76 30.52 +/- 2.53 0.000% * 0.0126% (0.01 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA ASP- 82 39.34 +/- 2.42 0.000% * 0.0628% (0.04 0.02 0.02) = 0.000% HG3 PRO 31 - HA ASN 119 48.87 +/-10.26 0.000% * 0.0688% (0.04 0.02 0.02) = 0.000% T HB2 PRO 116 - HA ASP- 82 52.55 +/-10.18 0.000% * 0.0792% (0.04 0.02 0.02) = 0.000% T HB VAL 13 - HA ASN 119 54.25 +/-12.30 0.000% * 0.0892% (0.05 0.02 0.02) = 0.000% T HB2 PRO 35 - HA ASN 119 53.98 +/-10.30 0.000% * 0.0851% (0.05 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA ASN 119 48.70 +/-10.83 0.000% * 0.0224% (0.01 0.02 0.02) = 0.000% HB2 PRO 86 - HA ASN 119 59.58 +/-11.57 0.000% * 0.0307% (0.02 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1053 (1.40, 4.21, 56.79 ppm): Eliminated by volume filter. No tentative assignment possible. 84 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 20 - HA GLU- 10 8.85 +/- 1.65 10.838% * 3.1394% (0.46 0.02 0.02) = 39.594% QB ALA 93 - HA ASP- 82 8.26 +/- 0.66 11.184% * 1.1496% (0.17 0.02 0.02) = 14.960% HD3 LYS+ 20 - HA GLU- 12 11.86 +/- 1.34 1.427% * 5.1685% (0.75 0.02 0.02) = 8.585% HG2 LYS+ 78 - HA ASP- 82 7.24 +/- 0.61 24.989% * 0.2652% (0.04 0.02 6.41) = 7.711% QB ALA 93 - HA GLU- 10 13.34 +/- 2.43 1.307% * 3.2028% (0.47 0.02 0.02) = 4.869% QB ALA 93 - HA GLU- 12 14.36 +/- 2.29 0.773% * 5.2729% (0.77 0.02 0.02) = 4.746% QG2 THR 39 - HA ASP- 82 8.53 +/- 0.26 8.516% * 0.4471% (0.06 0.02 0.02) = 4.430% QB ALA 37 - HA ASP- 82 10.54 +/- 0.25 2.432% * 0.9538% (0.14 0.02 0.02) = 2.699% QB ALA 91 - HA GLU- 10 13.08 +/- 2.89 1.973% * 0.9227% (0.13 0.02 0.02) = 2.119% QB ALA 91 - HA GLU- 12 13.58 +/- 2.27 1.143% * 1.5191% (0.22 0.02 0.02) = 2.020% QG2 THR 38 - HA ASP- 82 9.76 +/- 0.34 3.853% * 0.2652% (0.04 0.02 0.02) = 1.189% QB ALA 91 - HA ASP- 82 10.17 +/- 0.58 3.079% * 0.3312% (0.05 0.02 0.02) = 1.187% HG LEU 67 - HA ASP- 82 14.00 +/- 0.95 0.468% * 1.1268% (0.16 0.02 0.02) = 0.614% HG2 LYS+ 78 - HA ASN 76 8.61 +/- 1.00 11.788% * 0.0429% (0.01 0.02 0.02) = 0.589% HG LEU 67 - HA GLU- 10 17.40 +/- 1.53 0.133% * 3.1394% (0.46 0.02 0.02) = 0.485% QG2 THR 39 - HA ASN 76 9.23 +/- 0.31 5.479% * 0.0723% (0.01 0.02 0.02) = 0.461% QB ALA 37 - HA GLU- 10 18.22 +/- 1.73 0.117% * 2.6575% (0.39 0.02 0.02) = 0.362% HD3 LYS+ 44 - HA ASN 76 9.86 +/- 0.59 3.849% * 0.0723% (0.01 0.02 0.02) = 0.324% QG2 THR 38 - HA GLU- 10 14.80 +/- 0.93 0.348% * 0.7389% (0.11 0.02 0.02) = 0.300% HG LEU 67 - HA ASN 76 11.57 +/- 0.43 1.396% * 0.1823% (0.03 0.02 0.02) = 0.296% HD3 LYS+ 113 - HA LYS+ 108 15.52 +/- 2.35 0.384% * 0.5101% (0.07 0.02 0.02) = 0.228% HG13 ILE 68 - HA ASN 76 11.59 +/- 0.33 1.355% * 0.1091% (0.02 0.02 0.02) = 0.172% HD3 LYS+ 20 - HA ASP- 82 17.24 +/- 0.80 0.131% * 1.1268% (0.16 0.02 0.02) = 0.172% HG LEU 67 - HA GLU- 12 22.28 +/- 1.43 0.027% * 5.1685% (0.75 0.02 0.02) = 0.162% HG13 ILE 100 - HA GLU- 10 21.18 +/- 2.21 0.041% * 3.2028% (0.47 0.02 0.02) = 0.152% QB ALA 37 - HA GLU- 12 22.09 +/- 1.01 0.029% * 4.3751% (0.64 0.02 0.02) = 0.147% HG13 ILE 100 - HA LYS+ 108 22.96 +/- 2.79 0.035% * 3.1906% (0.46 0.02 0.02) = 0.130% HG13 ILE 100 - HA GLU- 107 21.14 +/- 3.16 0.105% * 0.8984% (0.13 0.02 0.02) = 0.110% QG2 THR 39 - HA GLU- 10 19.29 +/- 1.25 0.070% * 1.2456% (0.18 0.02 0.02) = 0.101% QG2 THR 38 - HA GLU- 12 19.12 +/- 0.72 0.067% * 1.2164% (0.18 0.02 0.02) = 0.095% HG13 ILE 68 - HA GLU- 10 20.95 +/- 1.94 0.043% * 1.8789% (0.27 0.02 0.02) = 0.093% HG13 ILE 68 - HA ASP- 82 17.51 +/- 0.50 0.115% * 0.6744% (0.10 0.02 0.02) = 0.091% HG13 ILE 100 - HA GLU- 12 25.26 +/- 1.53 0.013% * 5.2729% (0.77 0.02 0.02) = 0.077% HD3 LYS+ 44 - HA ASP- 82 17.16 +/- 0.72 0.132% * 0.4471% (0.06 0.02 0.02) = 0.068% HG13 ILE 100 - HA ASN 76 15.64 +/- 1.15 0.239% * 0.1860% (0.03 0.02 0.02) = 0.052% QG2 THR 38 - HA ASN 76 12.26 +/- 0.17 0.965% * 0.0429% (0.01 0.02 0.02) = 0.048% QG2 THR 39 - HA GLU- 12 23.40 +/- 1.05 0.020% * 2.0506% (0.30 0.02 0.02) = 0.048% HG13 ILE 100 - HA ASP- 82 21.40 +/- 1.11 0.035% * 1.1496% (0.17 0.02 0.02) = 0.047% HG13 ILE 68 - HA GLU- 12 25.28 +/- 1.66 0.013% * 3.0933% (0.45 0.02 0.02) = 0.046% QB ALA 37 - HA ASN 76 15.46 +/- 0.32 0.244% * 0.1544% (0.02 0.02 0.02) = 0.044% HD3 LYS+ 44 - HA GLU- 10 22.24 +/- 1.16 0.028% * 1.2456% (0.18 0.02 0.02) = 0.040% HG13 ILE 68 - HA LYS+ 108 25.46 +/- 2.79 0.016% * 1.8718% (0.27 0.02 0.02) = 0.036% HG LEU 67 - HA LYS+ 108 26.72 +/- 2.14 0.009% * 3.1275% (0.45 0.02 0.02) = 0.034% HG13 ILE 68 - HA GLU- 107 23.54 +/- 3.06 0.047% * 0.5270% (0.08 0.02 0.02) = 0.029% HD3 LYS+ 113 - HA GLU- 107 18.44 +/- 3.02 0.162% * 0.1436% (0.02 0.02 0.02) = 0.027% HD3 LYS+ 44 - HA LYS+ 108 24.19 +/- 1.75 0.017% * 1.2408% (0.18 0.02 0.02) = 0.024% HG2 LYS+ 78 - HA GLU- 10 23.23 +/- 1.96 0.024% * 0.7389% (0.11 0.02 0.02) = 0.020% QB ALA 93 - HA ASN 76 18.35 +/- 0.54 0.085% * 0.1860% (0.03 0.02 0.02) = 0.018% HD3 LYS+ 44 - HA GLU- 12 27.61 +/- 0.91 0.007% * 2.0506% (0.30 0.02 0.02) = 0.017% HG LEU 67 - HA GLU- 107 25.14 +/- 2.26 0.015% * 0.8806% (0.13 0.02 0.02) = 0.016% HG2 LYS+ 78 - HA GLU- 12 27.03 +/- 2.21 0.009% * 1.2164% (0.18 0.02 0.02) = 0.013% HD3 LYS+ 20 - HA LYS+ 108 32.02 +/- 3.18 0.003% * 3.1275% (0.45 0.02 0.02) = 0.013% HD3 LYS+ 113 - HA ASN 119 17.61 +/- 2.36 0.244% * 0.0409% (0.01 0.02 0.02) = 0.012% HD3 LYS+ 44 - HA GLU- 107 22.36 +/- 1.68 0.028% * 0.3494% (0.05 0.02 0.02) = 0.011% QB ALA 37 - HA LYS+ 108 31.34 +/- 2.49 0.004% * 2.6473% (0.38 0.02 0.02) = 0.011% QG2 THR 39 - HA LYS+ 108 28.42 +/- 1.97 0.006% * 1.2408% (0.18 0.02 0.02) = 0.009% QG2 THR 38 - HA LYS+ 108 26.43 +/- 2.23 0.010% * 0.7361% (0.11 0.02 0.02) = 0.009% QB ALA 93 - HA LYS+ 108 35.29 +/- 2.54 0.002% * 3.1906% (0.46 0.02 0.02) = 0.007% HD3 LYS+ 20 - HA ASN 76 22.09 +/- 0.65 0.028% * 0.1823% (0.03 0.02 0.02) = 0.006% HD3 LYS+ 20 - HA GLU- 107 31.04 +/- 2.83 0.004% * 0.8806% (0.13 0.02 0.02) = 0.004% QB ALA 37 - HA GLU- 107 30.33 +/- 2.24 0.004% * 0.7454% (0.11 0.02 0.02) = 0.004% QG2 THR 39 - HA GLU- 107 27.09 +/- 2.05 0.009% * 0.3494% (0.05 0.02 0.02) = 0.004% QG2 THR 38 - HA GLU- 107 25.36 +/- 1.99 0.013% * 0.2072% (0.03 0.02 0.02) = 0.003% QB ALA 93 - HA GLU- 107 34.18 +/- 2.51 0.002% * 0.8984% (0.13 0.02 0.02) = 0.002% QB ALA 91 - HA ASN 76 21.20 +/- 0.49 0.036% * 0.0536% (0.01 0.02 0.02) = 0.002% HG2 LYS+ 78 - HA LYS+ 108 35.98 +/- 2.89 0.002% * 0.7361% (0.11 0.02 0.02) = 0.001% QB ALA 91 - HA LYS+ 108 37.34 +/- 2.40 0.001% * 0.9192% (0.13 0.02 0.02) = 0.001% HD3 LYS+ 113 - HA GLU- 12 42.87 +/- 7.33 0.001% * 0.8430% (0.12 0.02 0.02) = 0.001% HG13 ILE 100 - HA ASN 119 44.11 +/-11.32 0.003% * 0.2561% (0.04 0.02 0.02) = 0.001% HD3 LYS+ 113 - HA GLU- 10 39.27 +/- 6.57 0.001% * 0.5121% (0.07 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA GLU- 107 34.09 +/- 3.25 0.003% * 0.2072% (0.03 0.02 0.02) = 0.001% QB ALA 91 - HA GLU- 107 36.38 +/- 2.24 0.001% * 0.2588% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA ASN 119 48.69 +/-11.25 0.001% * 0.2510% (0.04 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 119 46.13 +/-10.54 0.001% * 0.2510% (0.04 0.02 0.02) = 0.000% HG13 ILE 68 - HA ASN 119 46.29 +/-11.70 0.002% * 0.1502% (0.02 0.02 0.02) = 0.000% QB ALA 37 - HA ASN 119 44.27 +/- 8.55 0.001% * 0.2125% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA ASN 76 40.06 +/- 8.08 0.007% * 0.0297% (0.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA ASN 119 44.47 +/-10.12 0.002% * 0.0996% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA ASP- 82 46.30 +/- 7.51 0.001% * 0.1838% (0.03 0.02 0.02) = 0.000% QB ALA 93 - HA ASN 119 48.86 +/-10.17 0.001% * 0.2561% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HA ASN 119 43.09 +/- 9.14 0.002% * 0.0996% (0.01 0.02 0.02) = 0.000% QG2 THR 38 - HA ASN 119 40.66 +/- 8.14 0.002% * 0.0591% (0.01 0.02 0.02) = 0.000% QB ALA 91 - HA ASN 119 50.07 +/- 9.83 0.001% * 0.0738% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA ASN 119 54.98 +/-12.71 0.001% * 0.0591% (0.01 0.02 0.02) = 0.000% Peak unassigned. Peak 1054 (0.89, 4.23, 56.68 ppm): 72 chemical-shift based assignments, quality = 0.0501, support = 4.53, residual support = 33.1: QG2 VAL 40 - HA GLU- 75 3.20 +/- 0.27 86.119% * 41.9349% (0.05 4.53 33.19) = 99.818% kept HG3 LYS+ 117 - HA ASN 119 5.19 +/- 0.66 7.913% * 0.5500% (0.15 0.02 0.65) = 0.120% QG2 VAL 40 - HA ASN 76 6.44 +/- 0.25 1.315% * 0.6163% (0.17 0.02 0.02) = 0.022% QG1 VAL 80 - HA GLU- 75 7.17 +/- 1.39 1.348% * 0.2214% (0.06 0.02 0.02) = 0.008% QD1 LEU 90 - HA GLU- 10 11.90 +/- 3.54 0.538% * 0.5379% (0.15 0.02 0.02) = 0.008% QD1 LEU 90 - HA GLU- 12 10.47 +/- 3.04 0.458% * 0.3413% (0.09 0.02 0.02) = 0.004% QG2 VAL 87 - HA GLU- 10 13.63 +/- 2.98 0.053% * 2.0181% (0.55 0.02 0.02) = 0.003% QG1 VAL 47 - HA GLU- 64 8.08 +/- 0.82 0.404% * 0.1975% (0.05 0.02 0.02) = 0.002% QG1 VAL 80 - HA ASN 76 10.65 +/- 1.27 0.089% * 0.7378% (0.20 0.02 0.02) = 0.002% QG2 ILE 100 - HA GLU- 64 7.11 +/- 0.67 0.930% * 0.0644% (0.02 0.02 0.02) = 0.002% QD1 LEU 67 - HA GLU- 75 8.39 +/- 0.33 0.297% * 0.1521% (0.04 0.02 0.46) = 0.001% QG1 VAL 80 - HA GLU- 10 14.05 +/- 1.31 0.019% * 2.4161% (0.66 0.02 0.02) = 0.001% QG1 VAL 47 - HA GLU- 10 13.57 +/- 1.64 0.024% * 1.8465% (0.50 0.02 0.02) = 0.001% QG2 VAL 87 - HA GLU- 12 14.57 +/- 2.24 0.029% * 1.2805% (0.35 0.02 0.02) = 0.001% QD1 LEU 67 - HA GLU- 10 13.55 +/- 1.17 0.021% * 1.6597% (0.45 0.02 0.02) = 0.001% QD1 LEU 67 - HA ASN 76 10.79 +/- 0.35 0.065% * 0.5068% (0.14 0.02 0.02) = 0.001% QD1 LEU 67 - HA GLU- 64 9.69 +/- 0.29 0.123% * 0.1775% (0.05 0.02 0.02) = 0.001% QG2 VAL 125 - HA ASN 119 14.32 +/- 1.62 0.019% * 0.7575% (0.21 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 107 16.01 +/- 2.37 0.038% * 0.3008% (0.08 0.02 0.02) = 0.000% QG2 VAL 40 - HA GLU- 10 16.95 +/- 1.15 0.005% * 2.0181% (0.55 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 75 11.25 +/- 0.50 0.051% * 0.1692% (0.05 0.02 0.02) = 0.000% QG1 VAL 47 - HA LYS+ 108 18.64 +/- 2.47 0.005% * 1.8123% (0.49 0.02 0.02) = 0.000% QG1 VAL 47 - HA ASN 76 14.13 +/- 0.62 0.013% * 0.5638% (0.15 0.02 0.02) = 0.000% QG1 VAL 80 - HA GLU- 12 18.01 +/- 1.41 0.004% * 1.5331% (0.42 0.02 0.02) = 0.000% QG2 ILE 100 - HA LYS+ 108 17.52 +/- 2.18 0.009% * 0.5913% (0.16 0.02 0.02) = 0.000% QG2 VAL 40 - HA GLU- 64 13.06 +/- 0.33 0.020% * 0.2158% (0.06 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 12 17.59 +/- 1.06 0.004% * 1.0531% (0.29 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 12 18.02 +/- 1.29 0.003% * 1.1716% (0.32 0.02 0.02) = 0.000% QG2 ILE 100 - HA ASN 76 13.37 +/- 1.12 0.021% * 0.1840% (0.05 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 107 17.68 +/- 1.98 0.004% * 0.9218% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LYS+ 108 26.15 +/- 4.76 0.002% * 1.4383% (0.39 0.02 0.02) = 0.000% QG1 VAL 80 - HA GLU- 64 15.05 +/- 1.26 0.010% * 0.2584% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 107 28.51 +/- 5.70 0.003% * 0.7316% (0.20 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 108 21.85 +/- 1.84 0.001% * 1.6289% (0.44 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 10 18.61 +/- 1.97 0.003% * 0.6025% (0.16 0.02 0.02) = 0.000% QG2 VAL 40 - HA GLU- 12 20.92 +/- 1.28 0.001% * 1.2805% (0.35 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 107 20.56 +/- 1.77 0.002% * 0.8286% (0.23 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 75 12.81 +/- 0.99 0.027% * 0.0552% (0.01 0.02 0.02) = 0.000% QG2 VAL 40 - HA LYS+ 108 26.00 +/- 1.86 0.000% * 1.9808% (0.54 0.02 0.02) = 0.000% QG1 VAL 80 - HA LYS+ 108 27.20 +/- 2.61 0.000% * 2.3714% (0.64 0.02 0.02) = 0.000% QG2 VAL 40 - HA GLU- 107 24.55 +/- 2.08 0.001% * 1.0075% (0.27 0.02 0.02) = 0.000% QG2 VAL 87 - HA ASN 76 21.12 +/- 0.45 0.001% * 0.6163% (0.17 0.02 0.02) = 0.000% QG1 VAL 80 - HA GLU- 107 25.97 +/- 2.44 0.000% * 1.2062% (0.33 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 75 18.74 +/- 0.40 0.002% * 0.1849% (0.05 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 12 22.15 +/- 1.42 0.001% * 0.3823% (0.10 0.02 0.02) = 0.000% QG2 VAL 125 - HA LYS+ 108 36.33 +/- 6.58 0.000% * 1.9808% (0.54 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 107 37.89 +/- 7.56 0.000% * 1.0075% (0.27 0.02 0.02) = 0.000% QG2 ILE 100 - HA ASN 119 35.41 +/- 9.45 0.000% * 0.2261% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HA ASN 119 34.70 +/- 7.34 0.000% * 0.6930% (0.19 0.02 0.02) = 0.000% QG2 VAL 40 - HA ASN 119 41.80 +/- 9.43 0.000% * 0.7575% (0.21 0.02 0.02) = 0.000% QD1 LEU 67 - HA ASN 119 38.15 +/- 8.85 0.000% * 0.6229% (0.17 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 108 37.63 +/- 2.54 0.000% * 1.9808% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA ASN 76 48.36 +/-11.85 0.000% * 0.4475% (0.12 0.02 0.02) = 0.000% QG2 VAL 125 - HA ASN 76 51.59 +/-15.15 0.000% * 0.6163% (0.17 0.02 0.02) = 0.000% QG1 VAL 80 - HA ASN 119 42.07 +/- 8.82 0.000% * 0.9069% (0.25 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 64 26.69 +/- 0.58 0.000% * 0.2158% (0.06 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 10 50.27 +/-12.39 0.000% * 2.0181% (0.55 0.02 0.02) = 0.000% QD1 LEU 90 - HA ASN 76 26.44 +/- 1.15 0.000% * 0.1643% (0.04 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 107 36.69 +/- 2.29 0.000% * 1.0075% (0.27 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 64 43.12 +/-11.77 0.000% * 0.2158% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 10 46.64 +/-10.00 0.000% * 1.4655% (0.40 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 12 52.67 +/-13.12 0.000% * 1.2805% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 64 36.70 +/- 8.61 0.000% * 0.1567% (0.04 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 75 23.89 +/- 1.25 0.001% * 0.0493% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 12 49.75 +/-11.27 0.000% * 0.9299% (0.25 0.02 0.02) = 0.000% QD1 LEU 90 - HA LYS+ 108 39.30 +/- 2.65 0.000% * 0.5280% (0.14 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 75 50.42 +/-14.15 0.000% * 0.1849% (0.05 0.02 0.02) = 0.000% QG2 VAL 87 - HA ASN 119 50.07 +/- 9.49 0.000% * 0.7575% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 75 46.83 +/-10.66 0.000% * 0.1343% (0.04 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 107 38.59 +/- 2.51 0.000% * 0.2685% (0.07 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 64 29.67 +/- 1.36 0.000% * 0.0575% (0.02 0.02 0.02) = 0.000% QD1 LEU 90 - HA ASN 119 50.62 +/- 9.65 0.000% * 0.2019% (0.05 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1056 (8.09, 3.94, 56.35 ppm): 7 chemical-shift based assignments, quality = 0.69, support = 5.2, residual support = 35.4: * O HN GLU- 75 - HA LEU 74 2.68 +/- 0.11 99.999% * 98.3939% (0.69 5.20 35.43) = 100.000% kept HN GLY 26 - HA LEU 74 19.18 +/- 0.55 0.001% * 0.0705% (0.13 0.02 0.02) = 0.000% HN SER 88 - HA LEU 74 22.27 +/- 1.40 0.000% * 0.1298% (0.24 0.02 0.02) = 0.000% HN LYS+ 110 - HA LEU 74 33.29 +/- 3.77 0.000% * 0.4170% (0.76 0.02 0.02) = 0.000% HN CYS 121 - HA LEU 74 52.09 +/-13.14 0.000% * 0.4170% (0.76 0.02 0.02) = 0.000% HN MET 118 - HA LEU 74 47.66 +/-11.53 0.000% * 0.0912% (0.17 0.02 0.02) = 0.000% HN VAL 122 - HA LEU 74 54.58 +/-13.84 0.000% * 0.4807% (0.88 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1087 (3.94, 3.94, 56.31 ppm): 1 diagonal assignment: * HA LEU 74 - HA LEU 74 (0.95) kept Peak 1088 (3.71, 4.36, 56.50 ppm): 6 chemical-shift based assignments, quality = 0.655, support = 3.07, residual support = 41.9: * O T HB2 TRP 51 - HA TRP 51 2.72 +/- 0.05 99.895% * 96.7776% (0.65 3.07 41.92) = 99.999% kept T HB2 TRP 51 - HA LYS+ 60 8.69 +/- 0.53 0.101% * 0.5684% (0.59 0.02 0.02) = 0.001% HB3 SER 69 - HA TRP 51 16.11 +/- 0.47 0.002% * 0.7249% (0.75 0.02 0.02) = 0.000% HA LYS+ 81 - HA TRP 51 19.79 +/- 0.48 0.001% * 0.6706% (0.70 0.02 0.02) = 0.000% HB3 SER 69 - HA LYS+ 60 20.40 +/- 0.74 0.001% * 0.6538% (0.68 0.02 0.02) = 0.000% HA LYS+ 81 - HA LYS+ 60 24.51 +/- 0.38 0.000% * 0.6048% (0.63 0.02 0.02) = 0.000% Distance limit 4.63 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 = 3.92, residual support = 14.5: O T HD2 PRO 52 - HA TRP 51 2.13 +/- 0.26 99.962% * 96.5011% (0.48 3.92 14.51) = 100.000% kept HD3 ARG+ 53 - HA TRP 51 9.21 +/- 1.04 0.021% * 0.4579% (0.45 0.02 0.02) = 0.000% HD3 ARG+ 22 - HA TRP 51 10.80 +/- 0.54 0.008% * 0.5060% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 63 - HA LYS+ 60 11.81 +/- 1.19 0.005% * 0.5231% (0.51 0.02 1.43) = 0.000% T HD2 PRO 52 - HA LYS+ 60 12.38 +/- 0.40 0.003% * 0.5094% (0.50 0.02 0.02) = 0.000% HD3 ARG+ 53 - HA LYS+ 60 17.23 +/- 1.83 0.000% * 0.4734% (0.46 0.02 0.02) = 0.000% HD3 ARG+ 22 - HA LYS+ 60 18.22 +/- 0.75 0.000% * 0.5231% (0.51 0.02 0.02) = 0.000% HE3 LYS+ 63 - HA TRP 51 19.45 +/- 0.85 0.000% * 0.5060% (0.49 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.0936, support = 0.0108, residual support = 0.0108: HE3 LYS+ 81 - HA ASN 76 13.13 +/- 1.17 16.148% * 14.6144% (0.17 0.02 0.02) = 53.826% kept HE3 LYS+ 81 - HA ARG+ 84 10.72 +/- 0.68 52.138% * 1.2561% (0.01 0.02 21.45) = 14.937% HB3 ASN 57 - HA LYS+ 108 16.31 +/- 4.97 12.242% * 3.6242% (0.04 0.02 0.02) = 10.119% HB3 ASN 57 - HA GLU- 107 15.84 +/- 4.72 12.219% * 3.4282% (0.04 0.02 0.02) = 9.554% HB3 ASN 57 - HA GLU- 109 17.28 +/- 4.28 4.389% * 7.5029% (0.09 0.02 0.02) = 7.511% HB3 ASN 57 - HA ASN 76 25.21 +/- 2.14 0.409% * 18.2512% (0.22 0.02 0.02) = 1.702% HB3 ASN 57 - HA GLU- 10 21.35 +/- 3.47 1.400% * 3.8022% (0.05 0.02 0.02) = 1.214% HB3 ASN 57 - HA ASN 119 36.42 +/- 7.90 0.149% * 17.3553% (0.21 0.02 0.02) = 0.590% HE3 LYS+ 81 - HA GLU- 10 23.75 +/- 2.27 0.478% * 3.0446% (0.04 0.02 0.02) = 0.332% HB3 ASN 57 - HA ARG+ 84 25.23 +/- 1.50 0.349% * 1.5687% (0.02 0.02 0.02) = 0.125% HE3 LYS+ 81 - HA ASN 119 57.12 +/-11.87 0.010% * 13.8970% (0.17 0.02 0.02) = 0.030% HE3 LYS+ 81 - HA GLU- 109 40.63 +/- 3.12 0.019% * 6.0079% (0.07 0.02 0.02) = 0.026% HE3 LYS+ 81 - HA GLU- 107 38.10 +/- 2.85 0.031% * 2.7451% (0.03 0.02 0.02) = 0.019% HE3 LYS+ 81 - HA LYS+ 108 39.75 +/- 2.49 0.020% * 2.9021% (0.03 0.02 0.02) = 0.014% Distance limit 5.43 A violated in 20 structures by 7.69 A, eliminated. Peak unassigned. Peak 1092 (2.48, 4.25, 56.44 ppm): 35 chemical-shift based assignments, quality = 0.339, support = 0.0107, residual support = 0.0107: HG3 MET 118 - HA ASN 119 6.57 +/- 1.03 49.664% * 7.4317% (0.63 0.02 0.02) = 53.544% kept HB VAL 40 - HA ASN 76 7.06 +/- 0.29 33.312% * 8.9849% (0.76 0.02 0.02) = 43.421% HG2 PRO 112 - HA GLU- 109 10.16 +/- 1.44 7.301% * 1.2138% (0.10 0.02 0.02) = 1.286% HG3 PRO 35 - HA ARG+ 84 10.63 +/- 0.58 3.206% * 0.9483% (0.08 0.02 0.02) = 0.441% HG3 GLU- 45 - HA ASN 76 14.45 +/- 0.47 0.447% * 6.3527% (0.54 0.02 0.02) = 0.412% HG2 PRO 112 - HA LYS+ 108 12.57 +/- 2.47 3.415% * 0.6865% (0.06 0.02 0.02) = 0.340% HB VAL 40 - HA ARG+ 84 12.47 +/- 0.39 1.084% * 1.1055% (0.09 0.02 0.02) = 0.174% HG2 PRO 112 - HA ASN 119 20.16 +/- 2.52 0.157% * 4.7297% (0.40 0.02 0.02) = 0.108% HG2 PRO 112 - HA GLU- 107 15.22 +/- 3.06 0.759% * 0.8970% (0.08 0.02 0.02) = 0.099% HG3 PRO 35 - HA ASN 76 21.25 +/- 0.40 0.045% * 7.7077% (0.66 0.02 0.02) = 0.050% HG3 PRO 35 - HA GLU- 10 17.92 +/- 2.44 0.194% * 1.1324% (0.10 0.02 0.02) = 0.032% HG3 MET 118 - HA ASN 76 49.42 +/-12.69 0.025% * 7.7077% (0.66 0.02 0.02) = 0.028% HG3 GLU- 45 - HA ARG+ 84 17.17 +/- 0.76 0.162% * 0.7816% (0.07 0.02 0.02) = 0.018% HB VAL 40 - HA GLU- 10 21.73 +/- 1.35 0.039% * 1.3200% (0.11 0.02 0.02) = 0.007% HG3 MET 118 - HA GLU- 109 25.95 +/- 3.77 0.027% * 1.9072% (0.16 0.02 0.02) = 0.007% HG3 GLU- 45 - HA GLU- 10 22.45 +/- 0.87 0.032% * 0.9333% (0.08 0.02 0.02) = 0.004% HG3 MET 118 - HA GLU- 107 30.40 +/- 5.62 0.021% * 1.4094% (0.12 0.02 0.02) = 0.004% HG3 GLU- 45 - HA GLU- 107 24.44 +/- 2.86 0.022% * 1.1616% (0.10 0.02 0.02) = 0.004% HG3 GLU- 45 - HA GLU- 109 26.31 +/- 3.59 0.015% * 1.5720% (0.13 0.02 0.02) = 0.004% HG3 MET 118 - HA LYS+ 108 28.05 +/- 4.53 0.020% * 1.0787% (0.09 0.02 0.02) = 0.003% HG2 PRO 112 - HA ASN 76 37.74 +/- 6.84 0.004% * 4.9053% (0.42 0.02 0.02) = 0.003% HB VAL 40 - HA GLU- 107 27.94 +/- 2.45 0.009% * 1.6429% (0.14 0.02 0.02) = 0.002% HG3 GLU- 45 - HA LYS+ 108 25.78 +/- 3.16 0.016% * 0.8891% (0.08 0.02 0.02) = 0.002% HB VAL 40 - HA ASN 119 48.95 +/-11.22 0.001% * 8.6632% (0.74 0.02 0.02) = 0.002% HB VAL 40 - HA GLU- 109 30.86 +/- 2.75 0.005% * 2.2233% (0.19 0.02 0.02) = 0.002% HG3 GLU- 45 - HA ASN 119 44.14 +/- 9.30 0.002% * 6.1252% (0.52 0.02 0.02) = 0.001% HB VAL 40 - HA LYS+ 108 29.72 +/- 2.27 0.006% * 1.2574% (0.11 0.02 0.02) = 0.001% HG3 PRO 35 - HA ASN 119 52.63 +/-10.03 0.000% * 7.4317% (0.63 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 109 37.96 +/- 4.01 0.001% * 1.9072% (0.16 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 107 36.81 +/- 2.97 0.002% * 1.4094% (0.12 0.02 0.02) = 0.000% HG3 PRO 35 - HA LYS+ 108 37.81 +/- 3.35 0.001% * 1.0787% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 39.01 +/- 6.07 0.002% * 0.7207% (0.06 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 10 47.54 +/-10.91 0.001% * 1.1324% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 84 41.86 +/- 5.54 0.001% * 0.6035% (0.05 0.02 0.02) = 0.000% HG3 MET 118 - HA ARG+ 84 51.85 +/-10.77 0.001% * 0.9483% (0.08 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 17 structures by 1.82 A, eliminated. Peak unassigned. Peak 1093 (1.85, 4.28, 56.51 ppm): 44 chemical-shift based assignments, quality = 0.235, support = 4.66, residual support = 104.6: * O HB3 ARG+ 84 - HA ARG+ 84 2.58 +/- 0.07 99.017% * 84.7638% (0.24 4.66 104.63) = 99.997% kept HG3 LYS+ 120 - HA ASN 119 6.56 +/- 0.67 0.664% * 0.1817% (0.12 0.02 0.02) = 0.001% HB VAL 94 - HA ARG+ 84 8.01 +/- 0.64 0.127% * 0.6780% (0.44 0.02 0.02) = 0.001% HB3 LYS+ 72 - HA ASN 76 8.54 +/- 0.55 0.084% * 0.5475% (0.35 0.02 0.02) = 0.001% HB2 PRO 104 - HA GLU- 107 9.16 +/- 0.80 0.060% * 0.2294% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA ASN 76 12.17 +/- 0.64 0.010% * 0.3670% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA GLU- 107 14.15 +/- 3.96 0.014% * 0.2214% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA ARG+ 84 15.02 +/- 0.49 0.003% * 0.6675% (0.43 0.02 0.02) = 0.000% HD3 PRO 52 - HA ARG+ 84 17.32 +/- 1.26 0.001% * 0.3367% (0.22 0.02 0.02) = 0.000% HD2 PRO 59 - HA GLU- 107 17.71 +/- 3.33 0.002% * 0.2259% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 15.22 +/- 3.06 0.009% * 0.0431% (0.03 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA ASN 76 17.25 +/- 0.67 0.001% * 0.2985% (0.19 0.02 0.02) = 0.000% HD2 PRO 59 - HA ARG+ 84 20.57 +/- 0.84 0.000% * 0.6675% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA ARG+ 84 19.57 +/- 0.47 0.001% * 0.4475% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA ASN 76 20.58 +/- 1.38 0.000% * 0.5366% (0.35 0.02 0.02) = 0.000% HD2 PRO 59 - HA ASN 76 20.84 +/- 0.60 0.000% * 0.5475% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 107 19.39 +/- 2.08 0.001% * 0.1514% (0.10 0.02 0.02) = 0.000% HB2 PRO 59 - HA ASN 76 17.94 +/- 0.55 0.001% * 0.1751% (0.11 0.02 0.02) = 0.000% HB VAL 94 - HA ASN 76 21.91 +/- 0.47 0.000% * 0.5561% (0.36 0.02 0.02) = 0.000% HB2 PRO 59 - HA GLU- 107 16.89 +/- 2.64 0.002% * 0.0722% (0.05 0.02 0.02) = 0.000% HB2 PRO 104 - HA ASN 76 23.73 +/- 2.05 0.000% * 0.5561% (0.36 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 119 20.16 +/- 2.52 0.001% * 0.1204% (0.08 0.02 0.02) = 0.000% HB2 PRO 59 - HA ARG+ 84 20.63 +/- 0.53 0.000% * 0.2135% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA ARG+ 84 25.32 +/- 0.74 0.000% * 0.6543% (0.42 0.02 0.02) = 0.000% HD3 PRO 52 - HA ASN 76 22.90 +/- 0.63 0.000% * 0.2761% (0.18 0.02 0.02) = 0.000% HB2 PRO 104 - HA ASN 119 36.05 +/- 8.08 0.000% * 0.6406% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA ASN 76 52.71 +/-15.29 0.000% * 0.1577% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 107 22.90 +/- 3.30 0.000% * 0.1139% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA GLU- 107 30.50 +/- 4.04 0.000% * 0.2259% (0.15 0.02 0.02) = 0.000% HB2 PRO 104 - HA ARG+ 84 31.21 +/- 0.86 0.000% * 0.6780% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA ASN 119 36.61 +/- 7.51 0.000% * 0.6183% (0.40 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA ASN 119 43.10 +/-10.92 0.000% * 0.4228% (0.27 0.02 0.02) = 0.000% HD2 PRO 59 - HA ASN 119 38.41 +/- 7.99 0.000% * 0.6308% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA ASN 119 52.78 +/-13.11 0.000% * 0.6308% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - HA ASN 119 40.96 +/- 9.08 0.000% * 0.3181% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA GLU- 107 34.94 +/- 6.39 0.000% * 0.0651% (0.04 0.02 0.02) = 0.000% HB2 PRO 59 - HA ASN 119 39.00 +/- 8.16 0.000% * 0.2017% (0.13 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 76 37.74 +/- 6.84 0.000% * 0.1045% (0.07 0.02 0.02) = 0.000% HB VAL 94 - HA GLU- 107 36.56 +/- 2.82 0.000% * 0.2294% (0.15 0.02 0.02) = 0.000% HB VAL 94 - HA ASN 119 54.11 +/-11.95 0.000% * 0.6406% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA GLU- 107 35.54 +/- 2.81 0.000% * 0.1231% (0.08 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA ASN 119 53.27 +/-10.91 0.000% * 0.3439% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA ARG+ 84 55.19 +/-13.97 0.000% * 0.1923% (0.12 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 84 41.86 +/- 5.54 0.000% * 0.1275% (0.08 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1094 (1.18, 3.94, 56.30 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 5.98, residual support = 176.6: * O T HB2 LEU 74 - HA LEU 74 2.99 +/- 0.10 99.818% * 99.2834% (0.94 5.98 176.65) = 100.000% kept T HB2 LEU 43 - HA LEU 74 8.66 +/- 0.44 0.177% * 0.2538% (0.72 0.02 0.02) = 0.000% HG3 PRO 59 - HA LEU 74 15.83 +/- 0.70 0.005% * 0.1747% (0.50 0.02 0.02) = 0.000% QG2 THR 106 - HA LEU 74 22.35 +/- 2.55 0.001% * 0.2881% (0.82 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1095 (0.87, 4.34, 56.53 ppm): Eliminated by volume filter. No tentative assignment possible. 14 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 ILE 100 - HA TRP 51 11.67 +/- 0.46 27.239% * 13.9859% (0.30 0.02 0.02) = 42.279% QG2 ILE 100 - HA LYS+ 60 11.85 +/- 0.60 25.037% * 11.5344% (0.25 0.02 0.02) = 32.050% QG1 VAL 80 - HA TRP 51 12.33 +/- 0.45 19.400% * 6.7926% (0.14 0.02 0.02) = 14.624% QG2 VAL 40 - HA TRP 51 13.70 +/- 0.26 10.245% * 2.6534% (0.06 0.02 0.02) = 3.017% QG1 VAL 80 - HA LYS+ 60 15.88 +/- 1.02 4.427% * 5.6020% (0.12 0.02 0.02) = 2.752% QG2 VAL 13 - HA TRP 51 15.76 +/- 2.01 6.184% * 2.9983% (0.06 0.02 0.02) = 2.058% QD1 LEU 90 - HA TRP 51 21.14 +/- 1.77 0.890% * 13.5877% (0.29 0.02 0.02) = 1.342% QG2 VAL 40 - HA LYS+ 60 15.54 +/- 0.28 4.810% * 2.1883% (0.05 0.02 0.02) = 1.168% QG2 VAL 87 - HA TRP 51 20.23 +/- 0.81 1.022% * 2.6534% (0.06 0.02 0.02) = 0.301% QD1 LEU 90 - HA LYS+ 60 29.25 +/- 1.61 0.115% * 11.2060% (0.24 0.02 0.02) = 0.143% QG2 VAL 13 - HA LYS+ 60 24.54 +/- 2.10 0.350% * 2.4728% (0.05 0.02 0.02) = 0.096% QG2 VAL 125 - HA TRP 51 44.07 +/-10.44 0.051% * 12.1318% (0.26 0.02 0.02) = 0.069% QG2 VAL 125 - HA LYS+ 60 40.82 +/- 9.35 0.053% * 10.0053% (0.21 0.02 0.02) = 0.059% QG2 VAL 87 - HA LYS+ 60 27.00 +/- 0.69 0.177% * 2.1883% (0.05 0.02 0.02) = 0.043% Peak unassigned. Peak 1096 (0.73, 4.25, 56.49 ppm): 63 chemical-shift based assignments, quality = 0.66, support = 0.0149, residual support = 0.0149: QG1 VAL 40 - HA ASN 76 6.25 +/- 0.29 57.878% * 4.5804% (0.88 0.02 0.02) = 74.744% kept HG LEU 74 - HA ASN 76 8.63 +/- 0.38 9.100% * 3.0230% (0.58 0.02 0.02) = 7.756% HG3 LYS+ 66 - HA ASN 76 9.95 +/- 1.04 4.156% * 4.1908% (0.81 0.02 0.02) = 4.911% QD1 ILE 68 - HA ASN 76 10.07 +/- 0.23 3.379% * 4.6316% (0.89 0.02 0.02) = 4.413% HG3 LYS+ 44 - HA ASN 76 10.58 +/- 0.58 2.658% * 4.1908% (0.81 0.02 0.02) = 3.140% QG2 VAL 65 - HA ASN 76 12.17 +/- 0.54 1.092% * 4.6729% (0.90 0.02 0.02) = 1.439% QG1 VAL 40 - HA ARG+ 84 10.22 +/- 0.30 3.187% * 0.8165% (0.16 0.02 0.02) = 0.734% HG LEU 74 - HA ARG+ 84 11.40 +/- 1.07 1.849% * 0.5389% (0.10 0.02 0.02) = 0.281% QG2 THR 96 - HA GLU- 10 11.48 +/- 1.73 3.993% * 0.2331% (0.04 0.02 0.02) = 0.262% QG2 ILE 101 - HA GLU- 107 12.14 +/- 1.20 1.297% * 0.6567% (0.13 0.02 0.02) = 0.240% QD1 ILE 68 - HA GLU- 107 19.35 +/- 3.01 0.570% * 1.3627% (0.26 0.02 0.02) = 0.219% QG2 THR 96 - HA ARG+ 84 9.63 +/- 0.34 4.460% * 0.1649% (0.03 0.02 0.02) = 0.207% QG2 ILE 48 - HA ASN 76 16.88 +/- 0.43 0.154% * 2.9976% (0.58 0.02 0.02) = 0.130% QG2 ILE 101 - HA ASN 76 16.21 +/- 0.53 0.196% * 2.2319% (0.43 0.02 0.02) = 0.123% QG2 VAL 65 - HA ARG+ 84 13.84 +/- 0.60 0.509% * 0.8330% (0.16 0.02 0.02) = 0.120% QG2 ILE 101 - HA LYS+ 108 13.40 +/- 1.44 0.733% * 0.5393% (0.10 0.02 0.02) = 0.111% QG2 ILE 48 - HA GLU- 107 15.76 +/- 3.28 0.448% * 0.8820% (0.17 0.02 0.02) = 0.111% QG2 VAL 65 - HA GLU- 10 15.58 +/- 1.40 0.288% * 1.1779% (0.23 0.02 0.02) = 0.096% HG3 LYS+ 44 - HA ARG+ 84 14.27 +/- 0.76 0.429% * 0.7471% (0.14 0.02 0.02) = 0.090% QD1 ILE 68 - HA ARG+ 84 14.88 +/- 0.81 0.339% * 0.8256% (0.16 0.02 0.02) = 0.079% QG2 ILE 48 - HA LYS+ 108 16.47 +/- 3.55 0.356% * 0.7244% (0.14 0.02 0.02) = 0.073% QG2 THR 96 - HA ASN 76 15.36 +/- 0.35 0.274% * 0.9248% (0.18 0.02 0.02) = 0.071% QG2 VAL 65 - HA GLU- 107 16.79 +/- 1.46 0.178% * 1.3749% (0.26 0.02 0.02) = 0.069% QG2 ILE 48 - HA GLU- 109 16.78 +/- 3.68 0.326% * 0.5704% (0.11 0.02 0.02) = 0.052% QG2 ILE 101 - HA GLU- 109 14.76 +/- 1.58 0.435% * 0.4247% (0.08 0.02 0.02) = 0.052% QG1 VAL 40 - HA GLU- 10 17.14 +/- 0.68 0.142% * 1.1546% (0.22 0.02 0.02) = 0.046% QG2 VAL 65 - HA LYS+ 108 18.03 +/- 1.65 0.114% * 1.1292% (0.22 0.02 0.02) = 0.036% QD1 ILE 68 - HA LYS+ 108 20.98 +/- 2.76 0.112% * 1.1193% (0.22 0.02 0.02) = 0.035% QG2 ILE 48 - HA GLU- 10 17.30 +/- 1.43 0.156% * 0.7556% (0.15 0.02 0.02) = 0.033% QD1 ILE 68 - HA GLU- 10 18.36 +/- 1.69 0.101% * 1.1675% (0.22 0.02 0.02) = 0.033% HG3 LYS+ 66 - HA GLU- 107 20.62 +/- 2.28 0.090% * 1.2330% (0.24 0.02 0.02) = 0.031% QD1 ILE 68 - HA GLU- 109 22.48 +/- 3.37 0.118% * 0.8813% (0.17 0.02 0.02) = 0.029% QG2 VAL 65 - HA GLU- 109 19.00 +/- 1.88 0.087% * 0.8891% (0.17 0.02 0.02) = 0.022% QG2 ILE 48 - HA ARG+ 84 17.36 +/- 0.58 0.133% * 0.5344% (0.10 0.02 0.02) = 0.020% HG3 LYS+ 44 - HA GLU- 10 20.23 +/- 1.12 0.052% * 1.0564% (0.20 0.02 0.02) = 0.016% HG3 LYS+ 66 - HA ARG+ 84 19.16 +/- 0.96 0.073% * 0.7471% (0.14 0.02 0.02) = 0.015% QD1 ILE 68 - HA ASN 119 38.70 +/-10.00 0.011% * 4.7418% (0.91 0.02 0.02) = 0.015% QG1 VAL 40 - HA GLU- 107 22.22 +/- 1.93 0.038% * 1.3476% (0.26 0.02 0.02) = 0.014% QG2 ILE 101 - HA GLU- 10 19.15 +/- 2.07 0.089% * 0.5626% (0.11 0.02 0.02) = 0.014% HG LEU 74 - HA GLU- 10 19.80 +/- 1.77 0.062% * 0.7620% (0.15 0.02 0.02) = 0.013% HG3 LYS+ 66 - HA LYS+ 108 22.68 +/- 2.15 0.033% * 1.0127% (0.20 0.02 0.02) = 0.009% QG2 VAL 65 - HA ASN 119 35.07 +/- 7.81 0.006% * 4.7841% (0.92 0.02 0.02) = 0.009% QG2 ILE 101 - HA ASN 119 31.94 +/- 7.23 0.012% * 2.2850% (0.44 0.02 0.02) = 0.008% HG3 LYS+ 44 - HA GLU- 107 23.90 +/- 1.76 0.021% * 1.2330% (0.24 0.02 0.02) = 0.007% QG2 ILE 101 - HA ARG+ 84 19.65 +/- 0.44 0.062% * 0.3979% (0.08 0.02 0.02) = 0.007% QG1 VAL 40 - HA LYS+ 108 23.72 +/- 1.63 0.022% * 1.1069% (0.21 0.02 0.02) = 0.007% QG1 VAL 40 - HA ASN 119 40.01 +/- 9.29 0.005% * 4.6894% (0.90 0.02 0.02) = 0.007% HG3 LYS+ 66 - HA ASN 119 44.23 +/-11.26 0.005% * 4.2905% (0.83 0.02 0.02) = 0.006% QG2 ILE 48 - HA ASN 119 32.22 +/- 6.16 0.007% * 3.0689% (0.59 0.02 0.02) = 0.006% HG3 LYS+ 66 - HA GLU- 10 24.14 +/- 1.75 0.019% * 1.0564% (0.20 0.02 0.02) = 0.006% HG3 LYS+ 66 - HA GLU- 109 24.36 +/- 2.73 0.024% * 0.7974% (0.15 0.02 0.02) = 0.005% QG1 VAL 40 - HA GLU- 109 24.67 +/- 2.09 0.018% * 0.8715% (0.17 0.02 0.02) = 0.005% HG LEU 74 - HA GLU- 107 27.85 +/- 3.17 0.016% * 0.8894% (0.17 0.02 0.02) = 0.004% HG3 LYS+ 44 - HA LYS+ 108 25.55 +/- 1.99 0.014% * 1.0127% (0.20 0.02 0.02) = 0.004% HG3 LYS+ 44 - HA GLU- 109 26.61 +/- 2.42 0.012% * 0.7974% (0.15 0.02 0.02) = 0.003% HG3 LYS+ 44 - HA ASN 119 45.14 +/-10.06 0.002% * 4.2905% (0.83 0.02 0.02) = 0.002% HG LEU 74 - HA ASN 119 49.44 +/-11.93 0.002% * 3.0949% (0.60 0.02 0.02) = 0.002% HG LEU 74 - HA LYS+ 108 29.64 +/- 2.87 0.007% * 0.7305% (0.14 0.02 0.02) = 0.001% QG2 THR 96 - HA GLU- 107 25.76 +/- 2.54 0.017% * 0.2721% (0.05 0.02 0.02) = 0.001% QG2 THR 96 - HA ASN 119 42.00 +/-10.22 0.004% * 0.9468% (0.18 0.02 0.02) = 0.001% HG LEU 74 - HA GLU- 109 31.00 +/- 3.33 0.006% * 0.5752% (0.11 0.02 0.02) = 0.001% QG2 THR 96 - HA LYS+ 108 26.90 +/- 2.63 0.012% * 0.2235% (0.04 0.02 0.02) = 0.001% QG2 THR 96 - HA GLU- 109 27.92 +/- 3.13 0.013% * 0.1760% (0.03 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 20 structures by 1.64 A, eliminated. Peak unassigned. Peak 1097 (0.73, 3.93, 56.31 ppm): 9 chemical-shift based assignments, quality = 0.367, support = 3.2, residual support = 104.9: * O HG LEU 74 - HA LEU 74 3.34 +/- 0.35 63.022% * 44.7338% (0.62 5.39 176.65) = 59.407% kept QG1 VAL 40 - HA LEU 74 3.71 +/- 0.17 35.646% * 54.0329% (0.89 4.51 50.58) = 40.587% QD1 ILE 68 - HA LEU 74 7.36 +/- 0.32 0.575% * 0.2410% (0.90 0.02 2.22) = 0.003% HG3 LYS+ 44 - HA LEU 74 8.41 +/- 0.92 0.318% * 0.2095% (0.78 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA LEU 74 8.80 +/- 0.97 0.255% * 0.2095% (0.78 0.02 0.02) = 0.001% QG2 VAL 65 - HA LEU 74 9.75 +/- 0.45 0.109% * 0.2410% (0.90 0.02 0.02) = 0.001% QG2 THR 96 - HA LEU 74 10.80 +/- 0.31 0.058% * 0.0538% (0.20 0.02 0.02) = 0.000% QG2 ILE 101 - HA LEU 74 14.46 +/- 0.28 0.010% * 0.1209% (0.45 0.02 0.02) = 0.000% QG2 ILE 48 - HA LEU 74 15.41 +/- 0.30 0.007% * 0.1577% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.989, support = 7.14, residual support = 122.8: * HN ILE 19 - QD1 ILE 19 2.28 +/- 0.58 98.411% * 99.4237% (0.99 7.14 122.83) = 99.998% kept HN MET 97 - QD1 ILE 19 6.76 +/- 0.59 0.526% * 0.2331% (0.83 0.02 2.24) = 0.001% HN LEU 17 - QD1 ILE 19 6.50 +/- 0.43 0.276% * 0.1806% (0.64 0.02 20.79) = 0.001% HN THR 96 - QD1 ILE 19 6.99 +/- 0.89 0.451% * 0.0552% (0.20 0.02 0.02) = 0.000% HN PHE 21 - QD1 ILE 19 6.88 +/- 0.33 0.271% * 0.0378% (0.13 0.02 4.05) = 0.000% HN ARG+ 22 - QD1 ILE 19 9.10 +/- 0.25 0.065% * 0.0696% (0.25 0.02 0.02) = 0.000% Distance limit 5.12 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 = 6.16, residual support = 111.8: * HN ILE 68 - QD1 ILE 68 3.69 +/- 0.84 99.992% * 99.8534% (0.41 6.16 111.75) = 100.000% kept HN ASP- 36 - QD1 ILE 68 18.65 +/- 0.83 0.008% * 0.1466% (0.19 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1108 (7.34, 0.69, 14.34 ppm): 7 chemical-shift based assignments, quality = 0.559, support = 5.0, residual support = 29.2: * QD PHE 34 - QD1 ILE 19 2.37 +/- 0.54 74.202% * 97.2544% (0.56 5.01 29.22) = 99.828% kept QE PHE 34 - QD1 ILE 19 3.46 +/- 0.83 9.976% * 0.6615% (0.95 0.02 29.22) = 0.091% HN ARG+ 84 - QD1 ILE 19 3.96 +/- 0.62 13.002% * 0.3073% (0.44 0.02 0.02) = 0.055% HZ PHE 34 - QD1 ILE 19 5.17 +/- 0.94 2.784% * 0.6615% (0.95 0.02 29.22) = 0.025% HN VAL 47 - QD1 ILE 19 9.01 +/- 0.66 0.033% * 0.3337% (0.48 0.02 0.02) = 0.000% HZ2 TRP 51 - QD1 ILE 19 13.79 +/- 0.55 0.003% * 0.6615% (0.95 0.02 0.02) = 0.000% HE22 GLN 102 - QD1 ILE 19 17.17 +/- 1.00 0.001% * 0.1200% (0.17 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.44, support = 4.89, residual support = 111.7: * HA ILE 68 - QD1 ILE 68 3.72 +/- 0.27 91.771% * 98.7373% (0.44 4.90 111.75) = 99.961% kept HA SER 69 - QD1 ILE 68 6.07 +/- 0.25 4.938% * 0.5231% (0.57 0.02 14.33) = 0.028% HA MET 97 - QD1 ILE 68 6.62 +/- 0.71 3.284% * 0.2988% (0.33 0.02 0.47) = 0.011% HA PRO 31 - QD1 ILE 68 17.95 +/- 0.91 0.007% * 0.4408% (0.48 0.02 0.02) = 0.000% Distance limit 4.81 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 = 0.98, support = 6.46, residual support = 122.8: * HA ILE 19 - QD1 ILE 19 2.75 +/- 0.50 99.313% * 99.8006% (0.98 6.46 122.83) = 100.000% kept HA THR 96 - QD1 ILE 19 6.86 +/- 0.68 0.595% * 0.0546% (0.17 0.02 0.02) = 0.000% HA ILE 19 - QD1 ILE 68 12.54 +/- 0.80 0.018% * 0.0179% (0.06 0.02 0.02) = 0.000% HA THR 96 - QD1 ILE 68 9.85 +/- 0.68 0.073% * 0.0032% (0.01 0.02 0.02) = 0.000% HA ASP- 115 - QD1 ILE 68 32.08 +/- 7.43 0.001% * 0.0068% (0.02 0.02 0.02) = 0.000% HA ASP- 115 - QD1 ILE 19 36.44 +/- 6.24 0.000% * 0.1170% (0.37 0.02 0.02) = 0.000% Distance limit 5.24 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 = 0.437, support = 2.69, residual support = 22.8: * T HA VAL 73 - QD1 ILE 68 3.99 +/- 0.04 96.160% * 97.3698% (0.44 2.69 22.80) = 99.972% kept T HA VAL 65 - QD1 ILE 68 7.15 +/- 0.66 3.651% * 0.7045% (0.43 0.02 0.02) = 0.027% HB THR 106 - QD1 ILE 68 17.44 +/- 2.92 0.073% * 0.4722% (0.29 0.02 0.02) = 0.000% T HA VAL 105 - QD1 ILE 68 14.47 +/- 1.58 0.067% * 0.4722% (0.29 0.02 0.02) = 0.000% T HB3 SER 49 - QD1 ILE 68 16.83 +/- 0.87 0.018% * 0.6656% (0.40 0.02 0.02) = 0.000% HA ASP- 82 - QD1 ILE 68 15.58 +/- 0.57 0.028% * 0.1126% (0.07 0.02 0.02) = 0.000% T HA VAL 87 - QD1 ILE 68 23.24 +/- 0.68 0.003% * 0.2030% (0.12 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1113 (2.88, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.0617, support = 0.0148, residual support = 0.0148: HB3 ASN 57 - QD1 ILE 68 14.41 +/- 2.31 68.785% * 56.1903% (0.08 0.02 0.02) = 73.865% kept HE3 LYS+ 81 - QD1 ILE 68 16.81 +/- 0.88 31.215% * 43.8097% (0.07 0.02 0.02) = 26.135% Distance limit 5.26 A violated in 20 structures by 9.15 A, eliminated. Peak unassigned. Peak 1114 (1.67, 0.69, 14.35 ppm): 10 chemical-shift based assignments, quality = 0.642, support = 5.84, residual support = 122.8: * O T HG13 ILE 19 - QD1 ILE 19 2.14 +/- 0.01 96.984% * 96.5754% (0.64 5.84 122.83) = 99.989% kept HG3 ARG+ 84 - QD1 ILE 19 4.71 +/- 0.71 2.698% * 0.3307% (0.64 0.02 0.02) = 0.010% HB3 MET 97 - QD1 ILE 19 5.91 +/- 0.54 0.259% * 0.4835% (0.94 0.02 2.24) = 0.001% HB3 LYS+ 81 - QD1 ILE 19 7.72 +/- 0.59 0.048% * 0.5100% (0.99 0.02 0.02) = 0.000% HG2 PRO 52 - QD1 ILE 19 12.41 +/- 0.76 0.003% * 0.2488% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 66 - QD1 ILE 19 14.06 +/- 0.56 0.001% * 0.4270% (0.83 0.02 0.02) = 0.000% HB ILE 100 - QD1 ILE 19 14.54 +/- 0.67 0.001% * 0.4434% (0.86 0.02 0.02) = 0.000% HG2 ARG+ 22 - QD1 ILE 19 11.71 +/- 1.08 0.005% * 0.0895% (0.17 0.02 0.02) = 0.000% T HD3 LYS+ 55 - QD1 ILE 19 16.67 +/- 1.14 0.000% * 0.3906% (0.76 0.02 0.02) = 0.000% HB3 MET 126 - QD1 ILE 19 54.44 +/-13.60 0.000% * 0.5010% (0.97 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.314, support = 4.54, residual support = 111.7: * O HG12 ILE 68 - QD1 ILE 68 2.15 +/- 0.02 98.633% * 96.0143% (0.31 4.54 111.75) = 99.994% kept QD1 LEU 67 - QD1 ILE 68 5.01 +/- 0.77 1.250% * 0.4450% (0.33 0.02 34.37) = 0.006% QG1 VAL 47 - QD1 ILE 68 8.11 +/- 0.80 0.043% * 0.4000% (0.30 0.02 0.02) = 0.000% QG2 VAL 40 - QD1 ILE 68 8.08 +/- 0.58 0.039% * 0.3532% (0.26 0.02 0.02) = 0.000% QG2 VAL 80 - QD1 ILE 68 11.75 +/- 0.72 0.004% * 0.5222% (0.39 0.02 0.02) = 0.000% QG1 VAL 80 - QD1 ILE 68 10.28 +/- 1.05 0.010% * 0.1619% (0.12 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 ILE 68 11.45 +/- 0.84 0.005% * 0.2185% (0.16 0.02 0.02) = 0.000% QD1 LEU 17 - QD1 ILE 68 11.74 +/- 0.73 0.004% * 0.2394% (0.18 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 ILE 68 12.82 +/- 1.23 0.003% * 0.2610% (0.19 0.02 0.02) = 0.000% QG2 VAL 62 - QD1 ILE 68 10.45 +/- 0.70 0.008% * 0.0788% (0.06 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 ILE 68 17.91 +/- 0.65 0.000% * 0.3532% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 ILE 68 24.93 +/- 3.82 0.000% * 0.4662% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD1 ILE 68 36.17 +/- 9.25 0.000% * 0.4863% (0.36 0.02 0.02) = 0.000% Distance limit 3.17 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 = 6.5, residual support = 122.8: * T QG2 ILE 19 - QD1 ILE 19 2.47 +/- 0.61 100.000% *100.0000% (0.96 6.50 122.83) = 100.000% kept Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1126 (8.78, 0.39, 14.01 ppm): 4 chemical-shift based assignments, quality = 0.241, support = 3.62, residual support = 13.0: * HN VAL 62 - QD1 ILE 48 2.75 +/- 0.33 99.982% * 95.0059% (0.24 3.62 13.05) = 100.000% kept HN SER 69 - QD1 ILE 48 14.14 +/- 0.64 0.008% * 2.0302% (0.93 0.02 0.02) = 0.000% HN PHE 34 - QD1 ILE 48 13.89 +/- 0.35 0.008% * 0.8649% (0.40 0.02 0.02) = 0.000% HN THR 95 - QD1 ILE 48 17.04 +/- 0.62 0.002% * 2.0990% (0.96 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1127 (8.44, 4.27, 55.48 ppm): 6 chemical-shift based assignments, quality = 0.202, support = 1.0, residual support = 1.0: HN GLY 92 - HA LEU 90 3.43 +/- 0.06 99.998% * 78.7899% (0.20 1.00 1.00) = 100.000% kept HN ARG+ 53 - HA LEU 90 22.68 +/- 1.45 0.001% * 5.1396% (0.66 0.02 0.02) = 0.000% HN LEU 74 - HA LEU 90 24.31 +/- 0.63 0.001% * 6.5338% (0.84 0.02 0.02) = 0.000% HN GLU- 107 - HA LEU 90 43.15 +/- 2.12 0.000% * 2.9098% (0.37 0.02 0.02) = 0.000% HN CYS 123 - HA LEU 90 64.21 +/-14.69 0.000% * 4.8619% (0.62 0.02 0.02) = 0.000% HN LYS+ 117 - HA LEU 90 55.53 +/- 9.51 0.000% * 1.7649% (0.23 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1128 (8.29, 4.29, 55.60 ppm): 4 chemical-shift based assignments, quality = 0.597, support = 5.2, residual support = 28.2: * O HN ALA 91 - HA LEU 90 2.22 +/- 0.06 99.113% * 99.1415% (0.60 5.20 28.19) = 99.997% kept HN ASN 89 - HA LEU 90 5.06 +/- 0.52 0.886% * 0.2844% (0.45 0.02 9.44) = 0.003% HN ASP- 28 - HA LEU 90 18.45 +/- 0.90 0.000% * 0.4242% (0.66 0.02 0.02) = 0.000% HN VAL 99 - HA LEU 90 22.20 +/- 0.62 0.000% * 0.1499% (0.23 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.304, support = 2.67, residual support = 10.4: * HN THR 61 - QD1 ILE 48 3.89 +/- 0.16 87.321% * 97.9441% (0.31 2.68 10.47) = 99.696% kept HN GLU- 64 - QD1 ILE 48 5.47 +/- 0.53 12.679% * 2.0559% (0.86 0.02 0.02) = 0.304% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1130 (7.31, 0.39, 14.04 ppm): 7 chemical-shift based assignments, quality = 0.663, support = 6.76, residual support = 189.9: * HN ILE 48 - QD1 ILE 48 3.33 +/- 0.18 91.721% * 98.6434% (0.66 6.77 189.91) = 99.970% kept HN VAL 47 - QD1 ILE 48 5.05 +/- 0.23 7.534% * 0.3399% (0.77 0.02 34.53) = 0.028% QD PHE 34 - QD1 ILE 48 9.96 +/- 0.29 0.132% * 0.3082% (0.70 0.02 0.02) = 0.000% QE PHE 34 - QD1 ILE 48 8.94 +/- 0.45 0.257% * 0.1180% (0.27 0.02 0.02) = 0.000% HZ2 TRP 51 - QD1 ILE 48 9.18 +/- 0.58 0.221% * 0.1180% (0.27 0.02 0.02) = 0.000% HZ PHE 34 - QD1 ILE 48 10.05 +/- 0.51 0.126% * 0.1180% (0.27 0.02 0.02) = 0.000% HN ARG+ 84 - QD1 ILE 48 15.77 +/- 0.45 0.008% * 0.3545% (0.81 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1132 (4.71, 0.39, 14.05 ppm): 6 chemical-shift based assignments, quality = 0.932, support = 2.78, residual support = 10.5: * HA THR 61 - QD1 ILE 48 1.89 +/- 0.19 99.985% * 96.9265% (0.93 2.78 10.47) = 100.000% kept HA VAL 99 - QD1 ILE 48 9.71 +/- 0.77 0.010% * 0.6616% (0.88 0.02 0.02) = 0.000% HA THR 39 - QD1 ILE 48 11.58 +/- 0.27 0.002% * 0.6856% (0.92 0.02 0.02) = 0.000% HA2 GLY 30 - QD1 ILE 48 14.40 +/- 0.81 0.001% * 0.6616% (0.88 0.02 0.02) = 0.000% HA LYS+ 20 - QD1 ILE 48 14.34 +/- 0.64 0.001% * 0.4804% (0.64 0.02 0.02) = 0.000% HA GLN 16 - QD1 ILE 48 17.67 +/- 0.78 0.000% * 0.5842% (0.78 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1145 (3.87, 0.39, 14.06 ppm): 10 chemical-shift based assignments, quality = 0.94, support = 4.96, residual support = 21.6: * T HA GLU- 45 - QD1 ILE 48 1.93 +/- 0.09 99.998% * 97.3165% (0.94 4.96 21.56) = 100.000% kept HB3 SER 27 - QD1 ILE 48 14.75 +/- 1.25 0.001% * 0.3913% (0.94 0.02 0.02) = 0.000% HD3 PRO 35 - QD1 ILE 48 14.09 +/- 0.42 0.001% * 0.3140% (0.75 0.02 0.02) = 0.000% HB3 SER 77 - QD1 ILE 48 17.18 +/- 0.46 0.000% * 0.3517% (0.84 0.02 0.02) = 0.000% HB2 SER 85 - QD1 ILE 48 20.44 +/- 0.76 0.000% * 0.3402% (0.82 0.02 0.02) = 0.000% HD2 PRO 86 - QD1 ILE 48 21.34 +/- 0.63 0.000% * 0.2537% (0.61 0.02 0.02) = 0.000% HA2 GLY 114 - QD1 ILE 48 25.81 +/- 4.24 0.000% * 0.3517% (0.84 0.02 0.02) = 0.000% HB3 SER 88 - QD1 ILE 48 24.26 +/- 1.46 0.000% * 0.3276% (0.78 0.02 0.02) = 0.000% HD2 PRO 116 - QD1 ILE 48 27.68 +/- 4.65 0.000% * 0.2848% (0.68 0.02 0.02) = 0.000% HA LYS+ 117 - QD1 ILE 48 30.38 +/- 5.99 0.000% * 0.0687% (0.16 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1146 (3.44, 0.39, 14.04 ppm): 6 chemical-shift based assignments, quality = 0.489, support = 1.19, residual support = 6.76: T HA VAL 62 - QD1 ILE 48 3.19 +/- 0.34 72.701% * 28.5327% (0.94 2.30 13.05) = 51.817% kept * T HA ILE 48 - QD1 ILE 48 3.81 +/- 0.04 27.157% * 71.0258% (0.85 6.31 189.91) = 48.182% T HA VAL 40 - QD1 ILE 48 9.35 +/- 0.40 0.121% * 0.1623% (0.62 0.02 0.02) = 0.000% HA VAL 80 - QD1 ILE 48 13.47 +/- 0.33 0.014% * 0.1521% (0.58 0.02 0.02) = 0.000% HD3 PRO 31 - QD1 ILE 48 15.63 +/- 0.41 0.005% * 0.0774% (0.29 0.02 0.02) = 0.000% HA1 GLY 71 - QD1 ILE 48 17.28 +/- 0.76 0.003% * 0.0496% (0.19 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.45, 4.23, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.211, support = 2.25, residual support = 15.7: * T HG3 GLU- 45 - HA ALA 42 3.02 +/- 0.66 100.000% * 99.4340% (0.21 2.25 15.68) = 100.000% kept HG2 PRO 112 - HA ALA 42 32.90 +/- 4.98 0.000% * 0.5660% (0.13 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1148 (2.22, 4.23, 55.31 ppm): 14 chemical-shift based assignments, quality = 0.524, support = 2.25, residual support = 15.7: T HB3 GLU- 45 - HA ALA 42 3.11 +/- 0.60 99.615% * 88.5388% (0.52 2.25 15.68) = 99.995% kept T HB2 GLU- 50 - HA ALA 42 9.02 +/- 0.36 0.281% * 1.0577% (0.70 0.02 0.02) = 0.003% HG3 MET 97 - HA ALA 42 11.88 +/- 0.89 0.069% * 0.9571% (0.64 0.02 0.02) = 0.001% HA1 GLY 58 - HA ALA 42 15.84 +/- 0.84 0.010% * 0.9571% (0.64 0.02 0.02) = 0.000% HG3 GLU- 18 - HA ALA 42 16.09 +/- 0.46 0.009% * 1.1058% (0.74 0.02 0.02) = 0.000% HB2 PRO 52 - HA ALA 42 17.19 +/- 0.25 0.006% * 1.1357% (0.76 0.02 0.02) = 0.000% HG3 GLN 102 - HA ALA 42 18.30 +/- 1.55 0.004% * 1.1433% (0.76 0.02 0.02) = 0.000% HG3 GLN 16 - HA ALA 42 20.71 +/- 1.05 0.002% * 0.6950% (0.46 0.02 0.02) = 0.000% T HG3 GLU- 10 - HA ALA 42 21.41 +/- 1.15 0.002% * 0.6487% (0.43 0.02 0.02) = 0.000% HB3 ASN 15 - HA ALA 42 23.63 +/- 1.01 0.001% * 0.4711% (0.31 0.02 0.02) = 0.000% T HG3 GLU- 109 - HA ALA 42 28.29 +/- 3.55 0.000% * 1.1357% (0.76 0.02 0.02) = 0.000% HG2 PRO 112 - HA ALA 42 32.90 +/- 4.98 0.000% * 1.1456% (0.76 0.02 0.02) = 0.000% HG3 MET 126 - HA ALA 42 60.57 +/-14.66 0.000% * 0.8320% (0.55 0.02 0.02) = 0.000% HG2 MET 126 - HA ALA 42 60.66 +/-14.86 0.000% * 0.1768% (0.12 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1149 (2.05, 0.39, 14.06 ppm): 14 chemical-shift based assignments, quality = 0.936, support = 1.49, residual support = 21.5: HB2 GLU- 45 - QD1 ILE 48 3.38 +/- 0.45 72.550% * 92.4733% (0.94 1.49 21.56) = 99.814% kept * HB VAL 62 - QD1 ILE 48 4.51 +/- 0.40 16.643% * 0.4314% (0.33 0.02 13.05) = 0.107% HB3 GLU- 64 - QD1 ILE 48 5.27 +/- 0.49 7.072% * 0.4314% (0.33 0.02 0.02) = 0.045% HG3 GLU- 64 - QD1 ILE 48 5.99 +/- 0.58 3.311% * 0.6156% (0.47 0.02 0.02) = 0.030% HB3 GLU- 75 - QD1 ILE 48 9.65 +/- 0.42 0.152% * 0.8797% (0.67 0.02 0.02) = 0.002% HB ILE 101 - QD1 ILE 48 9.14 +/- 0.54 0.225% * 0.3154% (0.24 0.02 0.02) = 0.001% HB3 GLU- 54 - QD1 ILE 48 14.76 +/- 0.95 0.013% * 0.5670% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 110 - QD1 ILE 48 19.86 +/- 4.07 0.004% * 1.0128% (0.77 0.02 0.02) = 0.000% HB3 GLU- 107 - QD1 ILE 48 15.73 +/- 3.08 0.019% * 0.1951% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 48 22.12 +/- 4.06 0.002% * 0.8592% (0.65 0.02 0.02) = 0.000% HB3 GLU- 10 - QD1 ILE 48 17.93 +/- 1.10 0.004% * 0.4314% (0.33 0.02 0.02) = 0.000% HG3 PRO 86 - QD1 ILE 48 21.30 +/- 0.71 0.001% * 1.2648% (0.96 0.02 0.02) = 0.000% HB3 PRO 31 - QD1 ILE 48 17.68 +/- 0.42 0.004% * 0.3517% (0.27 0.02 0.02) = 0.000% HG2 PRO 116 - QD1 ILE 48 28.85 +/- 5.34 0.000% * 0.1712% (0.13 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1150 (1.96, 4.28, 55.61 ppm): 15 chemical-shift based assignments, quality = 0.345, support = 0.0106, residual support = 0.0106: HB VAL 13 - HA LEU 90 12.49 +/- 3.98 31.660% * 10.7128% (0.65 0.02 0.02) = 52.890% kept HG3 PRO 31 - HA LEU 90 13.71 +/- 1.27 11.876% * 8.5973% (0.52 0.02 0.02) = 15.921% HB2 PRO 86 - HA LEU 90 11.66 +/- 0.72 29.344% * 3.3138% (0.20 0.02 0.02) = 15.164% HB2 GLU- 10 - HA LEU 90 12.95 +/- 3.87 23.814% * 2.9852% (0.18 0.02 0.02) = 11.086% HB2 PRO 35 - HA LEU 90 17.58 +/- 1.45 2.567% * 10.3616% (0.63 0.02 0.02) = 4.148% HB3 LYS+ 55 - HA LEU 90 26.91 +/- 1.17 0.204% * 8.2053% (0.50 0.02 0.02) = 0.261% HB VAL 73 - HA LEU 90 27.47 +/- 0.62 0.175% * 7.3751% (0.45 0.02 0.02) = 0.201% T HB2 GLU- 75 - HA LEU 90 27.07 +/- 0.69 0.187% * 6.0786% (0.37 0.02 0.02) = 0.177% T HB3 GLU- 56 - HA LEU 90 29.91 +/- 1.76 0.108% * 5.2261% (0.32 0.02 0.02) = 0.088% HG3 PRO 104 - HA LEU 90 39.50 +/- 1.65 0.020% * 6.5121% (0.40 0.02 0.02) = 0.020% T HB3 GLU- 109 - HA LEU 90 45.21 +/- 3.78 0.012% * 10.6417% (0.65 0.02 0.02) = 0.019% HG3 PRO 116 - HA LEU 90 53.41 +/- 8.92 0.007% * 10.6417% (0.65 0.02 0.02) = 0.011% HG2 PRO 112 - HA LEU 90 48.61 +/- 5.79 0.008% * 4.4832% (0.27 0.02 0.02) = 0.006% HB2 LYS+ 108 - HA LEU 90 44.71 +/- 3.16 0.011% * 1.8803% (0.11 0.02 0.02) = 0.003% HB2 PRO 116 - HA LEU 90 54.53 +/- 9.58 0.006% * 2.9852% (0.18 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 20 structures by 6.99 A, eliminated. Peak unassigned. Peak 1151 (1.74, 0.39, 14.04 ppm): 6 chemical-shift based assignments, quality = 0.969, support = 4.97, residual support = 189.9: * O T HB ILE 48 - QD1 ILE 48 2.23 +/- 0.12 99.864% * 98.6812% (0.97 4.97 189.91) = 100.000% kept HD3 PRO 59 - QD1 ILE 48 6.91 +/- 0.60 0.130% * 0.1948% (0.48 0.02 0.13) = 0.000% HB3 LEU 23 - QD1 ILE 48 12.30 +/- 1.03 0.004% * 0.3695% (0.90 0.02 0.02) = 0.000% HB2 LEU 17 - QD1 ILE 48 14.91 +/- 0.49 0.001% * 0.2589% (0.63 0.02 0.02) = 0.000% HB2 GLN 16 - QD1 ILE 48 18.48 +/- 0.81 0.000% * 0.1365% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 117 - QD1 ILE 48 31.54 +/- 6.37 0.000% * 0.3590% (0.88 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1152 (1.59, 4.29, 55.42 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LYS+ 32 - HA LEU 90 15.17 +/- 1.25 17.425% * 21.9474% (0.98 0.02 0.02) = 30.911% HG LEU 17 - HA LEU 90 13.95 +/- 1.02 28.363% * 10.7067% (0.48 0.02 0.02) = 24.545% T HB ILE 19 - HA LEU 90 14.14 +/- 0.87 26.061% * 11.5727% (0.52 0.02 0.02) = 24.378% HD3 LYS+ 32 - HA LEU 90 16.39 +/- 1.40 10.923% * 14.2295% (0.63 0.02 0.02) = 12.563% HD3 LYS+ 81 - HA LEU 90 19.17 +/- 1.74 4.801% * 7.5031% (0.33 0.02 0.02) = 2.911% T HB3 PRO 52 - HA LEU 90 21.72 +/- 1.26 2.050% * 10.7067% (0.48 0.02 0.02) = 1.774% HG12 ILE 29 - HA LEU 90 18.30 +/- 0.96 5.534% * 3.3939% (0.15 0.02 0.02) = 1.518% QB ALA 42 - HA LEU 90 18.86 +/- 0.96 4.682% * 3.3939% (0.15 0.02 0.02) = 1.284% HD3 LYS+ 60 - HA LEU 90 34.14 +/- 1.16 0.133% * 9.0429% (0.40 0.02 0.02) = 0.097% HG2 LYS+ 110 - HA LEU 90 47.43 +/- 4.59 0.028% * 7.5031% (0.33 0.02 0.02) = 0.017% Peak unassigned. Peak 1153 (1.47, 0.39, 14.05 ppm): 8 chemical-shift based assignments, quality = 0.872, support = 5.58, residual support = 189.9: * O T HG13 ILE 48 - QD1 ILE 48 2.15 +/- 0.02 96.451% * 98.1186% (0.87 5.58 189.91) = 99.990% kept HB3 LYS+ 44 - QD1 ILE 48 4.97 +/- 0.83 1.797% * 0.2379% (0.59 0.02 0.02) = 0.005% HG2 PRO 59 - QD1 ILE 48 5.08 +/- 0.87 1.074% * 0.2849% (0.71 0.02 0.13) = 0.003% HG3 LYS+ 60 - QD1 ILE 48 4.95 +/- 0.16 0.661% * 0.2849% (0.71 0.02 0.17) = 0.002% HB3 LEU 67 - QD1 ILE 48 9.64 +/- 0.68 0.013% * 0.3914% (0.97 0.02 0.02) = 0.000% HG3 PRO 52 - QD1 ILE 48 11.82 +/- 0.51 0.004% * 0.3914% (0.97 0.02 0.02) = 0.000% QB ALA 70 - QD1 ILE 48 15.38 +/- 0.52 0.001% * 0.2221% (0.55 0.02 0.02) = 0.000% HG LEU 90 - QD1 ILE 48 25.18 +/- 1.66 0.000% * 0.0687% (0.17 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.29, support = 2.78, residual support = 10.5: * QG2 THR 61 - QD1 ILE 48 3.56 +/- 0.34 85.818% * 92.8725% (0.29 2.78 10.47) = 99.845% kept HG3 PRO 59 - QD1 ILE 48 5.27 +/- 0.79 13.308% * 0.8892% (0.39 0.02 0.13) = 0.148% HB2 LEU 43 - QD1 ILE 48 8.03 +/- 0.45 0.762% * 0.4815% (0.21 0.02 0.02) = 0.005% HG3 LYS+ 32 - QD1 ILE 48 13.17 +/- 0.45 0.037% * 1.8066% (0.79 0.02 0.02) = 0.001% QB ALA 33 - QD1 ILE 48 13.88 +/- 0.31 0.027% * 2.0460% (0.89 0.02 0.02) = 0.001% QG2 THR 106 - QD1 ILE 48 13.20 +/- 1.49 0.045% * 0.3337% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD1 ILE 48 21.80 +/- 3.44 0.003% * 1.5706% (0.68 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.95, 0.40, 14.04 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 2.3, residual support = 13.0: * QG2 VAL 62 - QD1 ILE 48 2.61 +/- 0.30 99.517% * 95.4977% (0.86 2.30 13.05) = 99.997% kept QG2 VAL 99 - QD1 ILE 48 8.50 +/- 0.69 0.135% * 0.8856% (0.92 0.02 0.02) = 0.001% QG1 VAL 105 - QD1 ILE 48 9.04 +/- 2.24 0.155% * 0.5047% (0.52 0.02 0.02) = 0.001% QG2 ILE 29 - QD1 ILE 48 9.36 +/- 0.40 0.062% * 0.9258% (0.96 0.02 0.02) = 0.001% QG2 VAL 105 - QD1 ILE 48 10.31 +/- 2.45 0.087% * 0.4301% (0.45 0.02 0.02) = 0.000% QG2 VAL 73 - QD1 ILE 48 11.31 +/- 0.54 0.018% * 0.9075% (0.94 0.02 0.02) = 0.000% QD1 LEU 17 - QD1 ILE 48 12.19 +/- 0.46 0.013% * 0.4670% (0.48 0.02 0.02) = 0.000% HG12 ILE 68 - QD1 ILE 48 12.24 +/- 0.72 0.013% * 0.2136% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 ILE 48 20.60 +/- 4.08 0.001% * 0.1680% (0.17 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1157 (0.84, 4.28, 55.45 ppm): 10 chemical-shift based assignments, quality = 0.373, support = 3.05, residual support = 28.2: * T QD2 LEU 90 - HA LEU 90 2.67 +/- 0.35 83.355% * 91.2681% (0.37 3.05 28.23) = 99.887% kept QD1 LEU 90 - HA LEU 90 3.70 +/- 0.33 13.134% * 0.2793% (0.17 0.02 28.23) = 0.048% QG1 VAL 13 - HA LEU 90 10.41 +/- 3.51 2.385% * 1.5088% (0.94 0.02 0.02) = 0.047% T QG1 VAL 94 - HA LEU 90 6.13 +/- 0.57 0.768% * 1.1582% (0.72 0.02 0.02) = 0.012% QG2 VAL 13 - HA LEU 90 10.22 +/- 3.17 0.328% * 1.3835% (0.86 0.02 0.02) = 0.006% T QD2 LEU 17 - HA LEU 90 10.80 +/- 0.84 0.026% * 0.7764% (0.48 0.02 0.02) = 0.000% QD1 ILE 29 - HA LEU 90 16.26 +/- 0.83 0.002% * 1.5088% (0.94 0.02 0.02) = 0.000% QD2 LEU 67 - HA LEU 90 16.97 +/- 0.49 0.002% * 0.2793% (0.17 0.02 0.02) = 0.000% QG2 ILE 100 - HA LEU 90 24.07 +/- 0.55 0.000% * 0.2461% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA LEU 90 56.07 +/- 9.96 0.000% * 1.5914% (0.99 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1158 (0.71, 0.39, 14.05 ppm): 14 chemical-shift based assignments, quality = 0.805, support = 6.16, residual support = 189.8: * QG2 ILE 48 - QD1 ILE 48 2.10 +/- 0.19 78.394% * 97.6189% (0.81 6.17 189.91) = 99.935% kept QG1 VAL 65 - QD1 ILE 48 2.98 +/- 0.59 20.478% * 0.2320% (0.59 0.02 0.70) = 0.062% QG2 VAL 65 - QD1 ILE 48 4.59 +/- 0.58 0.861% * 0.2012% (0.51 0.02 0.70) = 0.002% HG3 LYS+ 44 - QD1 ILE 48 6.16 +/- 0.81 0.175% * 0.1064% (0.27 0.02 0.02) = 0.000% QG2 ILE 101 - QD1 ILE 48 7.45 +/- 0.38 0.038% * 0.3290% (0.84 0.02 0.02) = 0.000% QG1 VAL 40 - QD1 ILE 48 7.88 +/- 0.57 0.029% * 0.2474% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 ILE 48 9.18 +/- 0.74 0.011% * 0.1064% (0.27 0.02 0.02) = 0.000% QD1 ILE 68 - QD1 ILE 48 10.69 +/- 0.79 0.005% * 0.2320% (0.59 0.02 0.02) = 0.000% HG LEU 74 - QD1 ILE 48 12.16 +/- 0.62 0.002% * 0.3749% (0.95 0.02 0.02) = 0.000% QG2 THR 96 - QD1 ILE 48 13.91 +/- 0.65 0.001% * 0.3063% (0.78 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 ILE 48 11.57 +/- 0.55 0.003% * 0.0757% (0.19 0.02 0.02) = 0.000% QG2 ILE 68 - QD1 ILE 48 12.16 +/- 0.57 0.002% * 0.0590% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 48 13.52 +/- 0.74 0.001% * 0.0518% (0.13 0.02 0.02) = 0.000% QG2 VAL 94 - QD1 ILE 48 15.02 +/- 0.74 0.001% * 0.0590% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1160 (0.39, 0.39, 14.04 ppm): 1 diagonal assignment: * QD1 ILE 48 - QD1 ILE 48 (0.95) kept Peak 1163 (7.74, 4.23, 55.11 ppm): 5 chemical-shift based assignments, quality = 0.206, support = 3.25, residual support = 20.0: * O HN ALA 42 - HA ALA 42 2.86 +/- 0.01 99.972% * 99.1288% (0.21 3.25 20.02) = 100.000% kept HN ALA 37 - HA ALA 42 11.19 +/- 0.24 0.028% * 0.2422% (0.08 0.02 0.02) = 0.000% HN VAL 13 - HA ALA 42 26.75 +/- 1.10 0.000% * 0.1437% (0.05 0.02 0.02) = 0.000% HN VAL 125 - HA ALA 42 56.05 +/-13.36 0.000% * 0.2653% (0.09 0.02 0.02) = 0.000% HN SER 124 - HA ALA 42 53.52 +/-12.48 0.000% * 0.2201% (0.07 0.02 0.02) = 0.000% Distance limit 5.02 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 = 0.975, support = 4.76, residual support = 82.6: * HA ILE 100 - QD1 ILE 100 2.37 +/- 0.33 99.662% * 98.0594% (0.98 4.76 82.56) = 99.999% kept HA GLN 102 - QD1 ILE 100 6.83 +/- 0.49 0.330% * 0.4122% (0.98 0.02 0.02) = 0.001% HA GLU- 50 - QD1 ILE 100 13.91 +/- 0.56 0.004% * 0.2354% (0.56 0.02 0.02) = 0.000% HA SER 77 - QD1 ILE 100 16.56 +/- 1.05 0.002% * 0.1561% (0.37 0.02 0.02) = 0.000% HA LYS+ 32 - QD1 ILE 100 18.44 +/- 0.72 0.001% * 0.3607% (0.85 0.02 0.02) = 0.000% HA MET 126 - QD1 ILE 100 48.68 +/-13.78 0.000% * 0.4076% (0.96 0.02 0.02) = 0.000% HB THR 79 - QD1 ILE 100 17.32 +/- 1.06 0.001% * 0.0563% (0.13 0.02 0.02) = 0.000% HA CYS 123 - QD1 ILE 100 42.23 +/-12.20 0.000% * 0.1561% (0.37 0.02 0.02) = 0.000% HA MET 118 - QD1 ILE 100 34.79 +/- 8.41 0.000% * 0.1561% (0.37 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1196 (0.81, 0.80, 12.76 ppm): 1 diagonal assignment: * QD1 ILE 100 - QD1 ILE 100 (0.67) kept Peak 1199 (0.65, 0.81, 12.77 ppm): 3 chemical-shift based assignments, quality = 0.116, support = 0.0164, residual support = 19.1: QG2 ILE 101 - QD1 ILE 100 6.05 +/- 0.31 94.358% * 11.6073% (0.14 0.02 23.34) = 82.009% kept QG2 ILE 48 - QD1 ILE 100 11.23 +/- 0.39 2.487% * 57.7915% (0.70 0.02 0.02) = 10.761% QG1 VAL 62 - QD1 ILE 100 10.89 +/- 0.69 3.155% * 30.6012% (0.37 0.02 0.02) = 7.230% Distance limit 3.29 A violated in 20 structures by 2.76 A, eliminated. Peak unassigned. Peak 1230 (9.51, 4.09, 53.22 ppm): 2 chemical-shift based assignments, quality = 0.495, support = 2.31, residual support = 15.2: * O HN ALA 70 - HA ALA 70 2.22 +/- 0.01 100.000% * 98.6084% (0.49 2.31 15.19) = 100.000% kept HE1 TRP 51 - HA ALA 70 20.70 +/- 0.41 0.000% * 1.3916% (0.81 0.02 0.02) = 0.000% Distance limit 5.04 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 = 2.85, residual support = 16.3: * O HN GLY 71 - HA ALA 70 2.84 +/- 0.13 99.999% * 99.4647% (0.58 2.85 16.30) = 100.000% kept HN ALA 103 - HA ALA 70 21.05 +/- 0.71 0.001% * 0.1667% (0.14 0.02 0.02) = 0.000% HN LYS+ 108 - HA ALA 70 33.17 +/- 3.68 0.000% * 0.3686% (0.31 0.02 0.02) = 0.000% Distance limit 4.66 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 = 2.31, residual support = 15.2: * O T QB ALA 70 - HA ALA 70 2.12 +/- 0.02 99.437% * 97.0991% (0.89 2.31 15.19) = 99.998% kept HB2 LYS+ 72 - HA ALA 70 5.65 +/- 0.83 0.378% * 0.3914% (0.41 0.02 2.97) = 0.002% HG3 LYS+ 72 - HA ALA 70 6.73 +/- 0.88 0.178% * 0.2978% (0.31 0.02 2.97) = 0.001% HB3 LEU 67 - HA ALA 70 10.88 +/- 0.36 0.006% * 0.3914% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 44 - HA ALA 70 17.06 +/- 1.05 0.000% * 0.8258% (0.87 0.02 0.02) = 0.000% HG3 PRO 52 - HA ALA 70 18.36 +/- 0.63 0.000% * 0.3276% (0.35 0.02 0.02) = 0.000% HG13 ILE 48 - HA ALA 70 20.40 +/- 0.57 0.000% * 0.1728% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ALA 70 34.92 +/- 4.07 0.000% * 0.4942% (0.52 0.02 0.02) = 0.000% Distance limit 4.02 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 = 6.96: * O T QB ALA 11 - HA ALA 11 2.12 +/- 0.01 99.949% * 95.1265% (0.38 1.93 6.96) = 100.000% kept HB3 LEU 17 - HA ALA 11 8.32 +/- 0.92 0.035% * 0.9086% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA ALA 11 13.26 +/- 1.89 0.003% * 0.9820% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA ALA 11 10.68 +/- 1.76 0.012% * 0.1519% (0.06 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 11 21.71 +/- 1.27 0.000% * 0.6761% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 81 - HA ALA 11 24.73 +/- 2.07 0.000% * 0.8221% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA ALA 11 25.83 +/- 2.15 0.000% * 0.8537% (0.33 0.02 0.02) = 0.000% HG13 ILE 68 - HA ALA 11 23.58 +/- 1.76 0.000% * 0.4791% (0.19 0.02 0.02) = 0.000% Distance limit 3.69 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 = 4.25: * O HN GLU- 12 - HA ALA 11 2.70 +/- 0.32 99.978% * 91.6169% (0.59 1.31 4.25) = 100.000% kept HN ASN 89 - HA ALA 11 15.18 +/- 3.45 0.020% * 0.5961% (0.25 0.02 0.02) = 0.000% HN GLY 58 - HA ALA 11 21.90 +/- 2.87 0.001% * 0.9400% (0.40 0.02 0.02) = 0.000% HN SER 49 - HA ALA 11 20.29 +/- 1.32 0.001% * 0.6588% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HA ALA 11 22.49 +/- 1.88 0.000% * 1.1714% (0.49 0.02 0.02) = 0.000% HN LEU 67 - HA ALA 11 23.92 +/- 1.51 0.000% * 1.1714% (0.49 0.02 0.02) = 0.000% HN THR 106 - HA ALA 11 34.65 +/- 2.50 0.000% * 1.9313% (0.81 0.02 0.02) = 0.000% HN ASP- 115 - HA ALA 11 43.81 +/- 7.54 0.000% * 1.9142% (0.81 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1240 (4.32, 4.31, 52.81 ppm): 1 diagonal assignment: * HA ALA 93 - HA ALA 93 (0.88) kept Peak 1241 (4.25, 4.24, 52.85 ppm): 1 diagonal assignment: * HA ALA 11 - HA ALA 11 (0.86) kept Peak 1245 (4.08, 4.25, 53.15 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HA THR 24 - HA ALA 11 19.74 +/- 2.68 26.132% * 19.4521% (0.31 0.02 0.02) = 32.464% T HB3 SER 49 - HA ALA 11 19.74 +/- 1.43 23.425% * 17.5629% (0.28 0.02 0.02) = 26.274% T HB2 SER 49 - HA ALA 11 20.79 +/- 1.42 16.736% * 18.2381% (0.29 0.02 0.02) = 19.494% HB THR 38 - HA ALA 11 20.71 +/- 1.56 19.067% * 11.2854% (0.18 0.02 0.02) = 13.742% HA ALA 70 - HA ALA 11 22.36 +/- 2.26 12.542% * 8.3604% (0.13 0.02 0.02) = 6.697% HA LYS+ 63 - HA ALA 11 29.64 +/- 1.57 1.890% * 9.2809% (0.15 0.02 0.02) = 1.120% T HA VAL 125 - HA ALA 11 61.07 +/-15.17 0.208% * 15.8202% (0.25 0.02 0.02) = 0.210% Peak unassigned. Peak 1246 (3.95, 4.26, 53.19 ppm): 3 chemical-shift based assignments, quality = 0.0598, support = 0.0146, residual support = 0.0146: HB THR 96 - HA ALA 11 16.95 +/- 2.17 90.927% * 11.5834% (0.08 0.02 0.02) = 72.913% kept HA LEU 74 - HA ALA 11 25.45 +/- 1.75 8.240% * 42.8824% (0.30 0.02 0.02) = 24.461% HA1 GLY 114 - HA ALA 11 42.92 +/- 7.05 0.833% * 45.5341% (0.32 0.02 0.02) = 2.625% Distance limit 5.50 A violated in 20 structures by 11.45 A, eliminated. Peak unassigned. Peak 1247 (1.39, 4.32, 52.77 ppm): 12 chemical-shift based assignments, quality = 0.394, support = 1.89, residual support = 10.2: * O QB ALA 93 - HA ALA 93 2.13 +/- 0.02 99.961% * 88.7536% (0.39 1.89 10.20) = 100.000% kept QB ALA 11 - HA ALA 93 13.32 +/- 2.78 0.020% * 0.7936% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA ALA 93 11.57 +/- 0.98 0.004% * 1.6124% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA ALA 93 10.05 +/- 0.43 0.009% * 0.7245% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA ALA 93 14.84 +/- 1.36 0.001% * 1.4018% (0.59 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 93 16.80 +/- 0.55 0.000% * 1.7313% (0.73 0.02 0.02) = 0.000% HB3 LEU 17 - HA ALA 93 13.60 +/- 0.54 0.002% * 0.4298% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 93 16.85 +/- 1.20 0.000% * 0.8655% (0.36 0.02 0.02) = 0.000% HG13 ILE 68 - HA ALA 93 19.29 +/- 0.52 0.000% * 1.9133% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 81 - HA ALA 93 15.76 +/- 0.97 0.001% * 0.2979% (0.12 0.02 0.02) = 0.000% QB ALA 37 - HA ALA 93 17.46 +/- 0.61 0.000% * 0.5367% (0.22 0.02 0.02) = 0.000% HG13 ILE 100 - HA ALA 93 21.50 +/- 0.99 0.000% * 0.9396% (0.39 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.121, support = 2.0, residual support = 7.9: * O QB ALA 37 - HA ALA 37 2.14 +/- 0.01 99.809% * 86.4095% (0.12 2.00 7.90) = 99.997% kept QG2 THR 38 - HA ALA 37 6.10 +/- 0.07 0.188% * 1.5263% (0.21 0.02 8.08) = 0.003% HD3 LYS+ 44 - HA ALA 37 15.96 +/- 0.96 0.001% * 1.4438% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 37 16.42 +/- 0.72 0.001% * 1.5127% (0.21 0.02 0.02) = 0.000% QB ALA 93 - HA ALA 37 15.93 +/- 0.78 0.001% * 0.5206% (0.07 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 37 16.42 +/- 0.48 0.001% * 0.5728% (0.08 0.02 0.02) = 0.000% HG LEU 90 - HA ALA 37 23.16 +/- 1.65 0.000% * 1.1083% (0.16 0.02 0.02) = 0.000% HG3 ARG+ 22 - HA ALA 37 24.92 +/- 0.81 0.000% * 1.4729% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA ALA 37 27.91 +/- 1.39 0.000% * 1.4729% (0.21 0.02 0.02) = 0.000% HG2 PRO 59 - HA ALA 37 21.36 +/- 0.65 0.000% * 0.2673% (0.04 0.02 0.02) = 0.000% HG13 ILE 100 - HA ALA 37 25.09 +/- 0.76 0.000% * 0.5206% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 60 - HA ALA 37 23.63 +/- 0.43 0.000% * 0.2673% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA ALA 37 43.44 +/- 6.23 0.000% * 1.4960% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA ALA 37 43.57 +/- 5.57 0.000% * 1.4089% (0.20 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.217, support = 0.02, residual support = 0.02: QG2 THR 79 - HA ALA 37 5.26 +/- 0.39 99.178% * 37.2870% (0.22 0.02 0.02) = 99.779% kept QG2 THR 95 - HA ALA 37 12.41 +/- 0.56 0.652% * 7.9936% (0.05 0.02 0.02) = 0.141% QG2 THR 61 - HA ALA 37 18.24 +/- 0.40 0.062% * 30.8691% (0.18 0.02 0.02) = 0.051% HG3 LYS+ 32 - HA ALA 37 16.66 +/- 0.29 0.108% * 10.0720% (0.06 0.02 0.02) = 0.029% HD3 LYS+ 111 - HA ALA 37 41.73 +/- 4.21 0.000% * 13.7782% (0.08 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 16 structures by 0.49 A, eliminated. Peak unassigned. Peak 1261 (6.74, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.795, support = 0.75, residual support = 3.5: * HZ3 TRP 51 - QD1 ILE 101 3.92 +/- 0.20 99.882% * 97.0426% (0.80 0.75 3.50) = 99.996% kept QE TYR 83 - QD1 ILE 101 12.21 +/- 0.56 0.118% * 2.9574% (0.91 0.02 0.02) = 0.004% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1262 (4.94, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.892, support = 5.25, residual support = 152.4: * HA ILE 101 - QD1 ILE 101 2.22 +/- 0.07 99.933% * 99.3256% (0.89 5.25 152.44) = 100.000% kept HA HIS+ 98 - QD1 ILE 101 7.57 +/- 0.17 0.066% * 0.2653% (0.63 0.02 0.02) = 0.000% HA ALA 33 - QD1 ILE 101 15.59 +/- 0.29 0.001% * 0.4092% (0.96 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1268 (4.21, 0.55, 10.94 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA SER 49 - QD1 ILE 101 8.92 +/- 0.43 48.905% * 9.2548% (0.40 0.02 0.02) = 48.724% T HB3 SER 49 - QD1 ILE 101 10.55 +/- 0.36 17.827% * 14.5629% (0.63 0.02 0.02) = 27.947% HA ALA 42 - QD1 ILE 101 11.11 +/- 0.28 13.146% * 7.6789% (0.33 0.02 0.02) = 10.867% HA GLU- 54 - QD1 ILE 101 11.08 +/- 0.66 14.680% * 4.4550% (0.19 0.02 0.02) = 7.041% HA GLU- 109 - QD1 ILE 101 17.45 +/- 1.83 1.046% * 13.6540% (0.59 0.02 0.02) = 1.537% HA ASP- 82 - QD1 ILE 101 18.44 +/- 0.27 0.624% * 21.2951% (0.92 0.02 0.02) = 1.430% HA GLU- 10 - QD1 ILE 101 16.12 +/- 1.79 1.755% * 4.4550% (0.19 0.02 0.02) = 0.842% HA GLU- 12 - QD1 ILE 101 20.25 +/- 1.21 0.381% * 20.1891% (0.87 0.02 0.02) = 0.827% HA LYS+ 108 - QD1 ILE 101 16.33 +/- 1.66 1.637% * 4.4550% (0.19 0.02 0.02) = 0.785% Reference assignment not found: HA VAL 65 - QD1 ILE 101 Peak unassigned. Peak 1271 (2.07, 0.55, 10.97 ppm): 12 chemical-shift based assignments, quality = 0.966, support = 5.78, residual support = 152.4: * O HB ILE 101 - QD1 ILE 101 2.31 +/- 0.05 99.914% * 97.7622% (0.97 5.78 152.44) = 100.000% kept HB VAL 62 - QD1 ILE 101 8.25 +/- 0.55 0.053% * 0.3451% (0.99 0.02 0.02) = 0.000% HB3 GLU- 75 - QD1 ILE 101 10.13 +/- 0.23 0.015% * 0.3091% (0.88 0.02 0.02) = 0.000% HB2 GLU- 45 - QD1 ILE 101 9.94 +/- 0.35 0.016% * 0.1547% (0.44 0.02 0.02) = 0.000% HG2 GLN 16 - QD1 ILE 101 16.10 +/- 1.10 0.001% * 0.2506% (0.72 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 101 22.20 +/- 3.68 0.000% * 0.2568% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 ILE 101 20.82 +/- 2.99 0.000% * 0.1680% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD1 ILE 101 19.94 +/- 2.49 0.000% * 0.1419% (0.41 0.02 0.02) = 0.000% HG3 PRO 86 - QD1 ILE 101 21.52 +/- 0.51 0.000% * 0.1177% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 120 - QD1 ILE 101 34.75 +/- 9.15 0.000% * 0.2994% (0.86 0.02 0.02) = 0.000% HB VAL 125 - QD1 ILE 101 44.06 +/-11.79 0.000% * 0.1177% (0.34 0.02 0.02) = 0.000% HB2 MET 118 - QD1 ILE 101 31.97 +/- 7.10 0.000% * 0.0768% (0.22 0.02 0.02) = 0.000% Distance limit 4.75 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 = 0.926, support = 4.39, residual support = 152.4: * O T HG12 ILE 101 - QD1 ILE 101 2.16 +/- 0.01 99.160% * 97.1802% (0.93 4.39 152.44) = 99.996% kept HG LEU 23 - QD1 ILE 101 5.51 +/- 1.10 0.737% * 0.4591% (0.96 0.02 0.02) = 0.004% HG2 ARG+ 22 - QD1 ILE 101 7.74 +/- 0.53 0.050% * 0.3217% (0.67 0.02 0.02) = 0.000% HB ILE 68 - QD1 ILE 101 8.32 +/- 0.32 0.031% * 0.4324% (0.90 0.02 0.02) = 0.000% HG LEU 43 - QD1 ILE 101 10.48 +/- 0.60 0.008% * 0.4324% (0.90 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 101 10.14 +/- 0.38 0.010% * 0.1043% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 ILE 101 16.45 +/- 0.67 0.001% * 0.3217% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 101 12.60 +/- 0.49 0.003% * 0.0634% (0.13 0.02 0.02) = 0.000% T HG3 ARG+ 84 - QD1 ILE 101 17.70 +/- 0.83 0.000% * 0.0927% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 ILE 101 20.38 +/- 2.60 0.000% * 0.1598% (0.33 0.02 0.02) = 0.000% HB VAL 122 - QD1 ILE 101 38.50 +/- 9.55 0.000% * 0.4324% (0.90 0.02 0.02) = 0.000% Distance limit 4.02 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 = 4.86, residual support = 152.4: * O T HG13 ILE 101 - QD1 ILE 101 2.16 +/- 0.01 99.950% * 98.3562% (0.75 4.86 152.44) = 100.000% kept HB2 LYS+ 55 - QD1 ILE 101 8.30 +/- 1.08 0.041% * 0.1633% (0.30 0.02 0.02) = 0.000% HB3 LEU 74 - QD1 ILE 101 10.68 +/- 0.52 0.007% * 0.5106% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD1 ILE 101 13.60 +/- 0.30 0.002% * 0.5279% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 81 - QD1 ILE 101 17.93 +/- 0.63 0.000% * 0.4420% (0.82 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.335, residual support = 0.335: T QG1 VAL 99 - QD1 ILE 101 2.70 +/- 0.40 100.000% *100.0000% (0.97 0.33 0.33) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1275 (0.72, 0.55, 10.95 ppm): 10 chemical-shift based assignments, quality = 0.717, support = 3.86, residual support = 17.0: QG2 VAL 65 - QD1 ILE 101 2.09 +/- 0.36 70.921% * 95.8512% (0.72 3.87 17.01) = 99.860% kept QG1 VAL 65 - QD1 ILE 101 3.10 +/- 0.82 23.236% * 0.2807% (0.41 0.02 17.01) = 0.096% * QG2 ILE 101 - QD1 ILE 101 3.26 +/- 0.01 5.411% * 0.5174% (0.75 0.02 152.44) = 0.041% QD1 ILE 68 - QD1 ILE 101 6.25 +/- 0.56 0.149% * 0.5468% (0.79 0.02 0.02) = 0.001% QG2 ILE 48 - QD1 ILE 101 6.22 +/- 0.28 0.120% * 0.5302% (0.77 0.02 0.02) = 0.001% HG3 LYS+ 66 - QD1 ILE 101 6.50 +/- 0.30 0.091% * 0.3062% (0.44 0.02 8.56) = 0.000% QG1 VAL 40 - QD1 ILE 101 8.03 +/- 0.57 0.025% * 0.5704% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 44 - QD1 ILE 101 7.50 +/- 0.48 0.036% * 0.3062% (0.44 0.02 0.02) = 0.000% HG LEU 74 - QD1 ILE 101 10.15 +/- 0.36 0.006% * 0.6768% (0.98 0.02 0.02) = 0.000% QG2 THR 96 - QD1 ILE 101 10.01 +/- 0.19 0.007% * 0.4142% (0.60 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.55, 0.55, 10.95 ppm): 1 diagonal assignment: * QD1 ILE 101 - QD1 ILE 101 (0.96) kept Peak 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 = 0.411, support = 0.02, residual support = 0.02: HA PHE 34 - HD3 PRO 86 11.04 +/- 0.67 99.954% * 68.3907% (0.41 0.02 0.02) = 99.979% kept HA PHE 34 - HD3 PRO 116 44.32 +/- 7.36 0.046% * 31.6093% (0.19 0.02 0.02) = 0.021% Distance limit 4.91 A violated in 20 structures by 6.13 A, eliminated. Peak unassigned. Peak 1283 (4.85, 3.88, 51.10 ppm): 9 chemical-shift based assignments, quality = 0.899, support = 3.95, residual support = 11.9: * O HA ASP- 115 - HD2 PRO 116 2.12 +/- 0.12 99.984% * 97.6821% (0.90 3.95 11.88) = 100.000% kept HA THR 96 - HD2 PRO 86 13.52 +/- 0.52 0.002% * 0.3926% (0.71 0.02 0.02) = 0.000% HA ILE 19 - HD2 PRO 86 10.25 +/- 0.64 0.009% * 0.0694% (0.13 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 35 10.98 +/- 0.33 0.005% * 0.0722% (0.13 0.02 0.02) = 0.000% HA THR 96 - HD3 PRO 35 15.87 +/- 0.62 0.001% * 0.4086% (0.74 0.02 0.02) = 0.000% HA THR 96 - HD2 PRO 116 43.68 +/- 8.60 0.000% * 0.5188% (0.94 0.02 0.02) = 0.000% HA ASP- 115 - HD3 PRO 35 44.57 +/- 6.79 0.000% * 0.3900% (0.71 0.02 0.02) = 0.000% HA ASP- 115 - HD2 PRO 86 52.12 +/- 8.09 0.000% * 0.3747% (0.68 0.02 0.02) = 0.000% HA ILE 19 - HD2 PRO 116 44.27 +/- 7.95 0.000% * 0.0917% (0.17 0.02 0.02) = 0.000% Distance limit 3.82 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) HD2 PRO 86 - HD2 PRO 86 (0.23) Peak 1286 (2.04, 3.88, 51.12 ppm): 42 chemical-shift based assignments, quality = 0.414, support = 1.82, residual support = 14.2: O T HG3 PRO 86 - HD2 PRO 86 2.78 +/- 0.20 49.980% * 55.0264% (0.66 2.91 22.73) = 62.589% kept * O T HG2 PRO 116 - HD2 PRO 116 2.79 +/- 0.24 49.643% * 33.1129% (0.35 3.30 7.68) = 37.410% T HG2 PRO 112 - HD2 PRO 116 11.16 +/- 2.13 0.084% * 0.3489% (0.61 0.02 0.02) = 0.001% HB2 GLU- 18 - HD2 PRO 86 7.89 +/- 1.70 0.183% * 0.0895% (0.16 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 35 8.67 +/- 0.69 0.060% * 0.0913% (0.16 0.02 0.02) = 0.000% T HG3 PRO 86 - HD3 PRO 35 12.30 +/- 0.87 0.007% * 0.3853% (0.67 0.02 0.02) = 0.000% T HG3 PRO 112 - HD2 PRO 116 12.25 +/- 1.98 0.021% * 0.0937% (0.16 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 35 12.70 +/- 0.24 0.006% * 0.2798% (0.49 0.02 0.02) = 0.000% T HB2 GLU- 45 - HD3 PRO 35 13.74 +/- 0.65 0.004% * 0.3349% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD2 PRO 116 16.97 +/- 2.13 0.002% * 0.5338% (0.93 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 35 15.99 +/- 2.02 0.002% * 0.3168% (0.55 0.02 0.02) = 0.000% HB3 GLU- 10 - HD2 PRO 86 17.28 +/- 3.33 0.002% * 0.3106% (0.54 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 86 15.46 +/- 0.99 0.002% * 0.2742% (0.48 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 116 23.78 +/- 5.30 0.002% * 0.2199% (0.38 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD3 PRO 35 16.53 +/- 0.30 0.001% * 0.2773% (0.49 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD2 PRO 86 20.07 +/- 0.52 0.000% * 0.2718% (0.48 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 35 22.67 +/- 0.63 0.000% * 0.3853% (0.67 0.02 0.02) = 0.000% HB3 GLU- 64 - HD3 PRO 35 22.38 +/- 0.59 0.000% * 0.3168% (0.55 0.02 0.02) = 0.000% T HB3 GLU- 54 - HD3 PRO 35 23.03 +/- 0.47 0.000% * 0.3693% (0.65 0.02 0.02) = 0.000% HB2 GLU- 45 - HD2 PRO 86 23.39 +/- 0.83 0.000% * 0.3283% (0.57 0.02 0.02) = 0.000% T HB3 GLU- 54 - HD2 PRO 116 33.89 +/- 7.92 0.000% * 0.4284% (0.75 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 116 31.15 +/- 5.69 0.000% * 0.4468% (0.78 0.02 0.02) = 0.000% HB3 GLU- 54 - HD2 PRO 86 26.53 +/- 1.02 0.000% * 0.3620% (0.63 0.02 0.02) = 0.000% HB3 GLU- 64 - HD2 PRO 116 31.47 +/- 5.61 0.000% * 0.3675% (0.64 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 86 29.13 +/- 0.88 0.000% * 0.3776% (0.66 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD2 PRO 116 40.99 +/- 8.14 0.000% * 0.3217% (0.56 0.02 0.02) = 0.000% HB3 GLU- 64 - HD2 PRO 86 29.12 +/- 0.65 0.000% * 0.3106% (0.54 0.02 0.02) = 0.000% T HB2 GLU- 45 - HD2 PRO 116 35.84 +/- 5.99 0.000% * 0.3885% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 35 38.42 +/- 5.05 0.000% * 0.4602% (0.81 0.02 0.02) = 0.000% HB3 GLU- 10 - HD2 PRO 116 42.64 +/- 8.30 0.000% * 0.3675% (0.64 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 35 34.59 +/- 3.25 0.000% * 0.1896% (0.33 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 35 40.11 +/- 5.34 0.000% * 0.3008% (0.53 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 116 43.79 +/- 7.88 0.000% * 0.3245% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD2 PRO 86 45.53 +/- 4.67 0.000% * 0.4511% (0.79 0.02 0.02) = 0.000% T HG3 PRO 86 - HD2 PRO 116 53.33 +/- 8.46 0.000% * 0.4468% (0.78 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 86 41.18 +/- 3.02 0.000% * 0.1859% (0.33 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 86 47.63 +/- 5.85 0.000% * 0.2949% (0.52 0.02 0.02) = 0.000% T HG2 PRO 116 - HD3 PRO 35 46.33 +/- 7.88 0.000% * 0.1731% (0.30 0.02 0.02) = 0.000% T HG3 PRO 112 - HD3 PRO 35 39.98 +/- 5.58 0.000% * 0.0808% (0.14 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 116 46.46 +/- 7.78 0.000% * 0.1059% (0.19 0.02 0.02) = 0.000% T HG2 PRO 116 - HD2 PRO 86 53.77 +/- 9.41 0.000% * 0.1697% (0.30 0.02 0.02) = 0.000% T HG3 PRO 112 - HD2 PRO 86 47.43 +/- 5.93 0.000% * 0.0792% (0.14 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1287 (4.85, 3.83, 51.08 ppm): 9 chemical-shift based assignments, quality = 0.893, support = 2.49, residual support = 11.9: * O HA ASP- 115 - HD3 PRO 116 2.35 +/- 0.15 99.958% * 97.3015% (0.89 2.49 11.88) = 100.000% kept HA ILE 19 - HD3 PRO 86 9.46 +/- 0.73 0.028% * 0.0990% (0.11 0.02 0.02) = 0.000% HA THR 96 - HD3 PRO 86 12.85 +/- 0.52 0.004% * 0.5603% (0.64 0.02 0.02) = 0.000% HA ASP- 115 - HD3 PRO 112 11.94 +/- 1.31 0.009% * 0.2424% (0.28 0.02 0.02) = 0.000% HA THR 96 - HD3 PRO 116 43.67 +/- 8.96 0.000% * 0.8187% (0.94 0.02 0.02) = 0.000% HA THR 96 - HD3 PRO 112 37.06 +/- 5.16 0.000% * 0.2539% (0.29 0.02 0.02) = 0.000% HA ASP- 115 - HD3 PRO 86 51.17 +/- 8.07 0.000% * 0.5347% (0.61 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 116 44.25 +/- 8.32 0.000% * 0.1447% (0.17 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 112 37.87 +/- 4.68 0.000% * 0.0449% (0.05 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1288 (4.60, 3.80, 50.88 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ASP- 25 - HD3 PRO 112 28.17 +/- 5.56 1.615% * 39.3602% (0.97 0.02 0.02) = 31.421% HA LYS+ 78 - HD3 PRO 86 12.92 +/- 0.56 84.988% * 0.6199% (0.02 0.02 0.02) = 26.046% HA LYS+ 72 - HD3 PRO 116 44.69 +/-10.92 3.687% * 8.5327% (0.21 0.02 0.02) = 15.551% HA ASP- 25 - HD3 PRO 116 34.38 +/- 8.91 1.319% * 16.0746% (0.40 0.02 0.02) = 10.485% HA LYS+ 72 - HD3 PRO 86 19.81 +/- 0.58 6.618% * 2.4100% (0.06 0.02 0.02) = 7.885% HA LYS+ 72 - HD3 PRO 112 36.78 +/- 7.02 0.590% * 20.8932% (0.52 0.02 0.02) = 6.089% HA ASP- 25 - HD3 PRO 86 27.54 +/- 0.77 0.916% * 4.5401% (0.11 0.02 0.02) = 2.057% HA LYS+ 78 - HD3 PRO 112 40.80 +/- 5.36 0.112% * 5.3744% (0.13 0.02 0.02) = 0.296% HA LYS+ 78 - HD3 PRO 116 48.22 +/- 9.64 0.155% * 2.1949% (0.05 0.02 0.02) = 0.169% 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) HD3 PRO 86 - HD3 PRO 86 (0.31) Peak 1297 (3.80, 3.62, 50.82 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 3.0, residual support = 21.4: * O HD3 PRO 112 - HD2 PRO 112 1.75 +/- 0.00 99.998% * 98.7169% (0.94 3.00 21.41) = 100.000% kept HD3 PRO 116 - HD2 PRO 112 12.55 +/- 1.86 0.002% * 0.2559% (0.36 0.02 0.02) = 0.000% HB3 SER 41 - HD2 PRO 112 33.19 +/- 5.00 0.000% * 0.5696% (0.81 0.02 0.02) = 0.000% HD3 PRO 86 - HD2 PRO 112 45.80 +/- 4.87 0.000% * 0.3057% (0.43 0.02 0.02) = 0.000% HA2 GLY 92 - HD2 PRO 112 48.14 +/- 5.67 0.000% * 0.1518% (0.22 0.02 0.02) = 0.000% Distance limit 2.73 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 = 3.0, residual support = 21.4: * O T HD2 PRO 112 - HD3 PRO 112 1.75 +/- 0.00 99.998% * 99.7235% (0.84 3.00 21.41) = 100.000% kept T HD2 PRO 112 - HD3 PRO 116 12.55 +/- 1.86 0.002% * 0.2193% (0.28 0.02 0.02) = 0.000% T HD2 PRO 112 - HD3 PRO 86 45.80 +/- 4.87 0.000% * 0.0572% (0.07 0.02 0.02) = 0.000% Distance limit 2.81 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 = 0.779, support = 1.59, residual support = 7.64: * O T HB3 PRO 116 - HD2 PRO 116 3.63 +/- 0.20 59.548% * 87.5724% (0.78 1.60 7.68) = 99.411% kept O T HB3 PRO 86 - HD2 PRO 86 3.89 +/- 0.12 39.607% * 0.7629% (0.55 0.02 22.73) = 0.576% T HG2 PRO 112 - HD2 PRO 116 11.16 +/- 2.13 0.364% * 1.2337% (0.88 0.02 0.02) = 0.009% HB2 TYR 83 - HD2 PRO 86 8.95 +/- 0.39 0.276% * 0.4859% (0.35 0.02 0.02) = 0.003% T HB3 PRO 86 - HD3 PRO 35 11.53 +/- 1.18 0.079% * 0.7478% (0.54 0.02 0.02) = 0.001% HB2 TYR 83 - HD3 PRO 35 10.50 +/- 0.61 0.113% * 0.4763% (0.34 0.02 0.02) = 0.001% HB2 LYS+ 44 - HD3 PRO 35 15.50 +/- 0.59 0.010% * 0.2178% (0.16 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 35 22.60 +/- 0.94 0.001% * 0.8487% (0.61 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 116 31.27 +/- 5.72 0.000% * 1.1854% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 86 22.04 +/- 0.60 0.001% * 0.2222% (0.16 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 86 28.81 +/- 0.91 0.000% * 0.8659% (0.62 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 116 36.64 +/- 6.75 0.000% * 0.3042% (0.22 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 35 40.11 +/- 5.34 0.000% * 0.8833% (0.63 0.02 0.02) = 0.000% HB2 TYR 83 - HD2 PRO 116 46.38 +/- 8.34 0.000% * 0.6652% (0.48 0.02 0.02) = 0.000% T HB3 PRO 116 - HD3 PRO 35 46.58 +/- 7.85 0.000% * 0.7835% (0.56 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 86 47.63 +/- 5.85 0.000% * 0.9012% (0.65 0.02 0.02) = 0.000% T HB3 PRO 86 - HD2 PRO 116 53.78 +/- 7.97 0.000% * 1.0444% (0.75 0.02 0.02) = 0.000% T HB3 PRO 116 - HD2 PRO 86 54.02 +/- 9.17 0.000% * 0.7993% (0.57 0.02 0.02) = 0.000% Distance limit 5.07 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 = 0.547, support = 1.96, residual support = 19.5: * O HG2 PRO 112 - HD3 PRO 112 2.91 +/- 0.00 60.281% * 60.2780% (0.60 2.15 21.41) = 91.036% kept O HB3 PRO 86 - HD3 PRO 86 3.94 +/- 0.27 10.713% * 32.3847% (0.22 3.17 22.73) = 8.692% O HB3 PRO 116 - HD3 PRO 116 3.94 +/- 0.20 10.366% * 0.8666% (0.93 0.02 7.68) = 0.225% O HB3 PRO 112 - HD3 PRO 112 3.56 +/- 0.13 18.215% * 0.0938% (0.10 0.02 21.41) = 0.043% HB3 PRO 116 - HD3 PRO 112 14.89 +/- 2.66 0.140% * 0.5986% (0.64 0.02 0.02) = 0.002% T HG2 PRO 112 - HD3 PRO 116 11.75 +/- 2.08 0.054% * 0.8104% (0.87 0.02 0.02) = 0.001% HB2 TYR 83 - HD3 PRO 86 7.53 +/- 0.39 0.210% * 0.1045% (0.11 0.02 0.02) = 0.001% HB3 PRO 112 - HD3 PRO 116 11.82 +/- 1.58 0.021% * 0.1358% (0.15 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 112 22.72 +/- 3.50 0.000% * 0.6093% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 86 20.63 +/- 0.64 0.000% * 0.1879% (0.20 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 116 31.35 +/- 6.02 0.000% * 0.8821% (0.95 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 86 27.54 +/- 0.89 0.000% * 0.4182% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 112 28.58 +/- 4.13 0.000% * 0.2738% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 116 36.67 +/- 7.13 0.000% * 0.3964% (0.43 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 116 46.35 +/- 8.71 0.000% * 0.2204% (0.24 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 112 39.55 +/- 4.86 0.000% * 0.1523% (0.16 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 86 46.58 +/- 5.77 0.000% * 0.3842% (0.41 0.02 0.02) = 0.000% HB3 PRO 116 - HD3 PRO 86 53.10 +/- 9.21 0.000% * 0.4109% (0.44 0.02 0.02) = 0.000% HB3 PRO 86 - HD3 PRO 116 53.73 +/- 8.29 0.000% * 0.4303% (0.46 0.02 0.02) = 0.000% HB3 PRO 86 - HD3 PRO 112 47.74 +/- 4.74 0.000% * 0.2972% (0.32 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 PRO 86 46.94 +/- 6.17 0.000% * 0.0644% (0.07 0.02 0.02) = 0.000% Distance limit 5.01 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 = 0.499, support = 1.68, residual support = 4.59: O T HG2 PRO 116 - HD3 PRO 116 2.42 +/- 0.24 27.990% * 48.5071% (0.84 2.81 7.68) = 59.698% kept O HG3 PRO 112 - HD3 PRO 112 2.30 +/- 0.00 34.038% * 21.7374% (0.70 1.50 21.41) = 32.533% * O HG2 PRO 112 - HD3 PRO 112 2.91 +/- 0.00 8.272% * 21.2739% (0.48 2.15 21.41) = 7.738% O T HG3 PRO 86 - HD3 PRO 86 2.39 +/- 0.21 29.538% * 0.0227% (0.05 0.02 22.73) = 0.029% HB3 LYS+ 110 - HD3 PRO 112 6.49 +/- 0.53 0.077% * 0.1498% (0.36 0.02 0.02) = 0.001% HB2 GLU- 18 - HD3 PRO 86 7.41 +/- 1.68 0.057% * 0.1318% (0.32 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 116 8.98 +/- 0.87 0.011% * 0.2772% (0.67 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 116 11.75 +/- 2.08 0.007% * 0.2047% (0.50 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 112 13.76 +/- 2.35 0.004% * 0.3341% (0.81 0.02 0.02) = 0.000% T HG3 PRO 112 - HD3 PRO 116 12.81 +/- 1.95 0.002% * 0.3002% (0.73 0.02 0.02) = 0.000% HG2 PRO 116 - HD3 PRO 112 15.18 +/- 2.25 0.001% * 0.3334% (0.81 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 116 24.14 +/- 5.19 0.000% * 0.3461% (0.84 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 86 17.26 +/- 3.16 0.000% * 0.1318% (0.32 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 86 15.47 +/- 0.87 0.000% * 0.1390% (0.34 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 86 17.19 +/- 2.77 0.000% * 0.1176% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 116 17.51 +/- 1.78 0.000% * 0.1552% (0.38 0.02 0.02) = 0.000% HB3 GLU- 64 - HD3 PRO 112 22.70 +/- 3.84 0.000% * 0.2997% (0.73 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 112 21.12 +/- 2.18 0.000% * 0.2675% (0.65 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 112 22.50 +/- 3.91 0.000% * 0.2553% (0.62 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 18.57 +/- 0.41 0.000% * 0.0585% (0.14 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 112 28.18 +/- 5.23 0.000% * 0.2675% (0.65 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 116 33.94 +/- 8.30 0.000% * 0.2772% (0.67 0.02 0.02) = 0.000% HB3 GLU- 64 - HD3 PRO 116 31.57 +/- 5.92 0.000% * 0.3104% (0.75 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 116 31.25 +/- 5.98 0.000% * 0.2645% (0.64 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 86 25.99 +/- 1.04 0.000% * 0.1176% (0.28 0.02 0.02) = 0.000% HB3 GLU- 64 - HD3 PRO 86 27.81 +/- 0.56 0.000% * 0.1318% (0.32 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 86 27.88 +/- 0.81 0.000% * 0.1123% (0.27 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 116 40.98 +/- 8.51 0.000% * 0.1379% (0.33 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 112 33.00 +/- 4.59 0.000% * 0.1331% (0.32 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 112 37.72 +/- 5.38 0.000% * 0.2997% (0.73 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 112 38.90 +/- 5.14 0.000% * 0.3161% (0.76 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 116 42.61 +/- 8.67 0.000% * 0.3104% (0.75 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 116 43.81 +/- 8.29 0.000% * 0.3274% (0.79 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 112 40.49 +/- 4.66 0.000% * 0.2997% (0.73 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 116 46.44 +/- 8.17 0.000% * 0.3104% (0.75 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 116 47.43 +/- 9.44 0.000% * 0.2772% (0.67 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 112 42.84 +/- 5.41 0.000% * 0.2675% (0.65 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 86 39.99 +/- 3.08 0.000% * 0.1469% (0.36 0.02 0.02) = 0.000% T HG3 PRO 112 - HD3 PRO 86 46.36 +/- 5.81 0.000% * 0.1274% (0.31 0.02 0.02) = 0.000% T HG2 PRO 116 - HD3 PRO 86 52.85 +/- 9.42 0.000% * 0.1466% (0.35 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 86 46.58 +/- 5.77 0.000% * 0.0869% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 86 44.46 +/- 4.48 0.000% * 0.0659% (0.16 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 86 56.63 +/-11.39 0.000% * 0.1176% (0.28 0.02 0.02) = 0.000% HG3 PRO 86 - HD3 PRO 112 47.12 +/- 4.99 0.000% * 0.0516% (0.12 0.02 0.02) = 0.000% T HG3 PRO 86 - HD3 PRO 116 53.29 +/- 8.80 0.000% * 0.0534% (0.13 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.79 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 = 0.411, support = 1.89, residual support = 18.8: O T HG2 PRO 112 - HD2 PRO 112 2.30 +/- 0.00 47.587% * 75.5283% (0.47 2.15 21.41) = 87.965% kept O HG3 PRO 104 - HD2 PRO 104 2.44 +/- 0.25 36.055% * 13.3497% (0.05 3.44 49.75) = 11.780% * O T HG3 PRO 112 - HD2 PRO 112 2.87 +/- 0.00 12.603% * 0.8154% (0.54 0.02 21.41) = 0.252% O HB3 PRO 31 - HD2 PRO 31 3.53 +/- 0.00 3.605% * 0.0334% (0.02 0.02 43.55) = 0.003% HB2 HIS+ 14 - HD2 PRO 31 9.75 +/- 2.99 0.115% * 0.1309% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 112 11.75 +/- 2.21 0.007% * 1.1662% (0.78 0.02 0.02) = 0.000% T HG2 PRO 116 - HD2 PRO 112 14.25 +/- 2.35 0.009% * 0.4586% (0.31 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 112 14.49 +/- 2.59 0.007% * 0.4149% (0.28 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 31 10.93 +/- 0.87 0.005% * 0.1079% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 104 13.44 +/- 1.62 0.002% * 0.1796% (0.12 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 104 11.59 +/- 0.85 0.003% * 0.0639% (0.04 0.02 0.02) = 0.000% HB3 MET 118 - HD2 PRO 112 20.28 +/- 2.26 0.000% * 0.9235% (0.62 0.02 0.02) = 0.000% HB3 GLU- 56 - HD2 PRO 112 23.55 +/- 6.05 0.000% * 0.6544% (0.44 0.02 0.02) = 0.000% T HG3 PRO 104 - HD2 PRO 112 21.39 +/- 3.24 0.000% * 0.5046% (0.34 0.02 0.02) = 0.000% HB3 GLU- 56 - HD2 PRO 31 16.92 +/- 2.07 0.000% * 0.0927% (0.06 0.02 0.02) = 0.000% HB3 GLU- 56 - HD2 PRO 104 18.23 +/- 2.46 0.000% * 0.1008% (0.07 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 104 16.89 +/- 1.86 0.000% * 0.0639% (0.04 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 31 19.77 +/- 1.14 0.000% * 0.1309% (0.09 0.02 0.02) = 0.000% HG3 PRO 112 - HD2 PRO 104 22.51 +/- 4.00 0.000% * 0.1256% (0.08 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD2 PRO 104 18.22 +/- 1.80 0.000% * 0.0443% (0.03 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 104 23.27 +/- 4.12 0.000% * 0.1080% (0.07 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 112 34.14 +/- 6.06 0.000% * 0.4149% (0.28 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 104 32.42 +/- 6.69 0.000% * 0.0706% (0.05 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD2 PRO 112 33.42 +/- 4.76 0.000% * 0.2874% (0.19 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD2 PRO 31 22.81 +/- 0.47 0.000% * 0.0407% (0.03 0.02 0.02) = 0.000% HB3 MET 118 - HD2 PRO 104 37.41 +/- 7.97 0.000% * 0.1422% (0.09 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 112 40.64 +/- 4.48 0.000% * 0.7611% (0.51 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 31 25.50 +/- 0.78 0.000% * 0.0588% (0.04 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD2 PRO 112 42.88 +/- 5.32 0.000% * 0.9235% (0.62 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 104 30.13 +/- 1.92 0.000% * 0.1172% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 31 33.80 +/- 4.49 0.000% * 0.1653% (0.11 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 112 47.55 +/- 4.96 0.000% * 0.9235% (0.62 0.02 0.02) = 0.000% HG3 PRO 104 - HD2 PRO 31 30.36 +/- 1.59 0.000% * 0.0715% (0.05 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD2 PRO 104 34.47 +/- 1.86 0.000% * 0.1422% (0.09 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 112 38.93 +/- 4.89 0.000% * 0.2354% (0.16 0.02 0.02) = 0.000% HG3 PRO 112 - HD2 PRO 31 36.84 +/- 6.14 0.000% * 0.1156% (0.08 0.02 0.02) = 0.000% HB3 MET 118 - HD2 PRO 31 45.90 +/-10.31 0.000% * 0.1309% (0.09 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 104 36.44 +/- 1.98 0.000% * 0.1422% (0.09 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 31 36.89 +/- 5.85 0.000% * 0.0994% (0.07 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 31 32.63 +/- 3.66 0.000% * 0.0588% (0.04 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 104 31.65 +/- 1.39 0.000% * 0.0363% (0.02 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 31 41.92 +/- 8.59 0.000% * 0.0650% (0.04 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.89 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 = 3.14, residual support = 43.5: * O T HG3 PRO 31 - HD3 PRO 31 2.87 +/- 0.00 97.147% * 93.9235% (0.80 3.14 43.55) = 99.993% kept HB2 GLU- 10 - HD3 PRO 31 6.67 +/- 1.98 2.791% * 0.2209% (0.29 0.02 0.02) = 0.007% HB VAL 13 - HD3 PRO 31 12.61 +/- 2.85 0.049% * 0.7156% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD3 PRO 31 14.53 +/- 0.72 0.006% * 0.5730% (0.76 0.02 0.02) = 0.000% HB2 PRO 35 - HD3 PRO 31 17.00 +/- 0.19 0.002% * 0.7014% (0.94 0.02 0.02) = 0.000% HB3 GLU- 56 - HD3 PRO 31 17.17 +/- 2.35 0.003% * 0.3208% (0.43 0.02 0.02) = 0.000% HB2 PRO 86 - HD3 PRO 31 19.57 +/- 1.17 0.001% * 0.1990% (0.27 0.02 0.02) = 0.000% HB2 GLU- 75 - HD3 PRO 31 24.12 +/- 0.48 0.000% * 0.4340% (0.58 0.02 0.02) = 0.000% HB VAL 73 - HD3 PRO 31 25.69 +/- 0.79 0.000% * 0.4629% (0.62 0.02 0.02) = 0.000% HB3 GLU- 109 - HD3 PRO 31 33.22 +/- 4.58 0.000% * 0.7014% (0.94 0.02 0.02) = 0.000% HG3 PRO 104 - HD3 PRO 31 30.46 +/- 1.59 0.000% * 0.4051% (0.54 0.02 0.02) = 0.000% HG3 PRO 116 - HD3 PRO 31 41.24 +/- 7.94 0.000% * 0.7140% (0.95 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 PRO 31 36.62 +/- 5.90 0.000% * 0.2968% (0.40 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 31 33.69 +/- 4.59 0.000% * 0.1104% (0.15 0.02 0.02) = 0.000% HB2 PRO 116 - HD3 PRO 31 42.37 +/- 8.42 0.000% * 0.2209% (0.29 0.02 0.02) = 0.000% Distance limit 4.28 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 = 43.6: * O T HG2 PRO 31 - HD2 PRO 31 2.91 +/- 0.00 99.706% * 95.9521% (0.97 3.66 43.55) = 99.999% kept HG3 ARG+ 53 - HD2 PRO 31 9.91 +/- 1.64 0.100% * 0.5069% (0.93 0.02 0.02) = 0.001% HB3 GLU- 18 - HD2 PRO 31 10.52 +/- 0.52 0.047% * 0.4014% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 104 10.93 +/- 1.37 0.058% * 0.0795% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 63 - HD2 PRO 104 12.15 +/- 1.73 0.043% * 0.1041% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 31 14.03 +/- 0.84 0.009% * 0.4388% (0.81 0.02 0.02) = 0.000% HG2 ARG+ 84 - HD2 PRO 31 15.99 +/- 1.24 0.004% * 0.4206% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 104 14.48 +/- 1.56 0.008% * 0.0795% (0.15 0.02 0.02) = 0.000% HD3 PRO 59 - HD2 PRO 104 12.99 +/- 1.45 0.017% * 0.0182% (0.03 0.02 0.02) = 0.000% HD3 PRO 59 - HD2 PRO 31 17.01 +/- 0.62 0.003% * 0.0920% (0.17 0.02 0.02) = 0.000% T HG3 LYS+ 63 - HD2 PRO 31 26.51 +/- 0.72 0.000% * 0.5253% (0.97 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 104 16.93 +/- 1.95 0.004% * 0.0206% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 31 26.41 +/- 0.51 0.000% * 0.4014% (0.74 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 104 24.66 +/- 1.58 0.000% * 0.1004% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 31 33.86 +/- 4.31 0.000% * 0.4014% (0.74 0.02 0.02) = 0.000% HB3 GLU- 18 - HD2 PRO 104 29.48 +/- 1.61 0.000% * 0.0795% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 104 30.07 +/- 1.77 0.000% * 0.0869% (0.16 0.02 0.02) = 0.000% HG2 ARG+ 84 - HD2 PRO 104 30.85 +/- 2.34 0.000% * 0.0833% (0.15 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 31 33.09 +/- 4.26 0.000% * 0.1040% (0.19 0.02 0.02) = 0.000% T HG2 PRO 31 - HD2 PRO 104 31.76 +/- 1.30 0.000% * 0.1038% (0.19 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.796, support = 4.02, residual support = 43.6: * O T HG2 PRO 31 - HD3 PRO 31 2.30 +/- 0.00 99.608% * 96.4527% (0.80 4.02 43.55) = 99.999% kept HB2 LEU 17 - HD3 PRO 31 5.92 +/- 0.28 0.358% * 0.1380% (0.23 0.02 3.48) = 0.001% HG3 ARG+ 53 - HD3 PRO 31 10.39 +/- 1.80 0.019% * 0.5423% (0.90 0.02 0.02) = 0.000% HB3 GLU- 18 - HD3 PRO 31 10.55 +/- 0.53 0.011% * 0.5339% (0.89 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD3 PRO 31 13.82 +/- 0.84 0.002% * 0.5484% (0.91 0.02 0.02) = 0.000% HG2 ARG+ 84 - HD3 PRO 31 15.70 +/- 1.25 0.001% * 0.5423% (0.90 0.02 0.02) = 0.000% HD3 PRO 59 - HD3 PRO 31 16.98 +/- 0.59 0.001% * 0.2076% (0.34 0.02 0.02) = 0.000% T HG3 LYS+ 63 - HD3 PRO 31 26.03 +/- 0.73 0.000% * 0.4962% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD3 PRO 31 25.95 +/- 0.48 0.000% * 0.2693% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD3 PRO 31 33.73 +/- 4.40 0.000% * 0.2693% (0.45 0.02 0.02) = 0.000% Distance limit 4.49 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 = 1.89, residual support = 14.9: * O HA ALA 103 - HD3 PRO 104 2.42 +/- 0.70 99.998% * 98.1607% (0.78 1.89 14.85) = 100.000% kept HB THR 46 - HD3 PRO 104 21.12 +/- 1.43 0.001% * 0.2275% (0.17 0.02 0.02) = 0.000% HA LEU 17 - HD3 PRO 104 29.45 +/- 1.01 0.000% * 1.2878% (0.97 0.02 0.02) = 0.000% HA LYS+ 78 - HD3 PRO 104 26.28 +/- 1.40 0.000% * 0.3240% (0.24 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1321 (4.57, 3.61, 50.61 ppm): 9 chemical-shift based assignments, quality = 0.0314, support = 0.0198, residual support = 3.44: HA LEU 17 - HD2 PRO 31 6.07 +/- 0.13 99.825% * 1.9466% (0.03 0.02 3.48) = 98.907% kept HA LYS+ 72 - HD2 PRO 104 20.27 +/- 1.91 0.089% * 13.8847% (0.23 0.02 0.02) = 0.630% HA LYS+ 78 - HD2 PRO 104 26.59 +/- 1.75 0.016% * 22.6894% (0.37 0.02 0.02) = 0.179% HA LYS+ 72 - HD2 PRO 112 37.29 +/- 7.32 0.019% * 13.7110% (0.22 0.02 0.02) = 0.134% HA LYS+ 78 - HD2 PRO 31 24.41 +/- 0.31 0.024% * 5.1408% (0.08 0.02 0.02) = 0.062% HA LEU 17 - HD2 PRO 104 30.05 +/- 1.48 0.007% * 8.5916% (0.14 0.02 0.02) = 0.032% HA LYS+ 72 - HD2 PRO 31 25.98 +/- 0.25 0.016% * 3.1459% (0.05 0.02 0.02) = 0.026% HA LYS+ 78 - HD2 PRO 112 41.17 +/- 5.57 0.002% * 22.4056% (0.36 0.02 0.02) = 0.021% HA LEU 17 - HD2 PRO 112 39.07 +/- 4.57 0.002% * 8.4842% (0.14 0.02 0.02) = 0.008% Reference assignment not found: HA ALA 103 - HD2 PRO 104 Distance limit 3.78 A violated in 20 structures by 2.29 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 22.69 +/- 3.84 100.000% *100.0000% (0.89 0.02 0.02) = 100.000% kept Distance limit 3.26 A violated in 20 structures by 19.44 A, eliminated. Peak unassigned. Peak 1326 (1.96, 3.75, 50.63 ppm): 15 chemical-shift based assignments, quality = 0.553, support = 4.75, residual support = 49.8: * O HG3 PRO 104 - HD3 PRO 104 2.76 +/- 0.26 99.980% * 93.8810% (0.55 4.75 49.75) = 100.000% kept HB3 GLU- 109 - HD3 PRO 104 17.76 +/- 2.75 0.002% * 0.6847% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD3 PRO 104 16.86 +/- 1.54 0.002% * 0.5593% (0.78 0.02 0.02) = 0.000% HB VAL 73 - HD3 PRO 104 16.54 +/- 1.47 0.003% * 0.4519% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 104 14.19 +/- 1.49 0.008% * 0.1078% (0.15 0.02 0.02) = 0.000% HB3 GLU- 56 - HD3 PRO 104 17.67 +/- 2.54 0.002% * 0.3132% (0.44 0.02 0.02) = 0.000% HB2 GLU- 75 - HD3 PRO 104 17.74 +/- 1.64 0.002% * 0.4237% (0.59 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 PRO 104 23.77 +/- 4.31 0.000% * 0.2897% (0.41 0.02 0.02) = 0.000% HG3 PRO 116 - HD3 PRO 104 32.10 +/- 6.70 0.000% * 0.6969% (0.97 0.02 0.02) = 0.000% HG3 PRO 31 - HD3 PRO 104 31.12 +/- 1.01 0.000% * 0.5834% (0.82 0.02 0.02) = 0.000% HB2 PRO 35 - HD3 PRO 104 32.10 +/- 1.55 0.000% * 0.6847% (0.96 0.02 0.02) = 0.000% HB2 PRO 116 - HD3 PRO 104 33.55 +/- 7.47 0.000% * 0.2156% (0.30 0.02 0.02) = 0.000% HB2 GLU- 10 - HD3 PRO 104 28.91 +/- 2.24 0.000% * 0.2156% (0.30 0.02 0.02) = 0.000% HB VAL 13 - HD3 PRO 104 36.34 +/- 1.67 0.000% * 0.6985% (0.98 0.02 0.02) = 0.000% HB2 PRO 86 - HD3 PRO 104 35.99 +/- 1.65 0.000% * 0.1942% (0.27 0.02 0.02) = 0.000% Distance limit 4.03 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 = 14.9: * T QB ALA 103 - HD3 PRO 104 3.38 +/- 0.77 99.979% * 98.0920% (0.63 3.39 14.85) = 100.000% kept QG2 THR 46 - HD3 PRO 104 17.47 +/- 1.34 0.008% * 0.8875% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD3 PRO 104 17.40 +/- 1.72 0.009% * 0.3361% (0.36 0.02 0.02) = 0.000% HB2 ARG+ 22 - HD3 PRO 104 19.46 +/- 0.88 0.004% * 0.6843% (0.74 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1328 (1.32, 3.60, 50.59 ppm): 12 chemical-shift based assignments, quality = 0.368, support = 2.93, residual support = 14.9: * T QB ALA 103 - HD2 PRO 104 3.26 +/- 0.26 99.825% * 95.9290% (0.37 2.93 14.85) = 100.000% kept QG2 THR 46 - HD2 PRO 31 10.25 +/- 0.43 0.118% * 0.2278% (0.13 0.02 0.02) = 0.000% QG2 THR 46 - HD2 PRO 104 17.77 +/- 1.42 0.005% * 1.0766% (0.61 0.02 0.02) = 0.000% T QB ALA 103 - HD2 PRO 112 19.11 +/- 3.44 0.013% * 0.2508% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 22 - HD2 PRO 31 15.00 +/- 0.56 0.012% * 0.1828% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 22 - HD2 PRO 104 20.24 +/- 1.52 0.002% * 0.8640% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD2 PRO 104 17.99 +/- 1.75 0.004% * 0.3680% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD2 PRO 31 14.42 +/- 1.21 0.017% * 0.0779% (0.04 0.02 0.02) = 0.000% QG2 THR 46 - HD2 PRO 112 25.94 +/- 3.40 0.001% * 0.4126% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD2 PRO 112 25.08 +/- 5.01 0.002% * 0.1411% (0.08 0.02 0.02) = 0.000% QB ALA 103 - HD2 PRO 31 23.03 +/- 0.49 0.001% * 0.1385% (0.08 0.02 0.02) = 0.000% HB2 ARG+ 22 - HD2 PRO 112 33.23 +/- 5.13 0.000% * 0.3311% (0.19 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1329 (4.36, 3.28, 50.25 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 3.92, residual support = 14.5: * O T HA TRP 51 - HD2 PRO 52 2.13 +/- 0.26 99.302% * 97.1301% (0.78 3.92 14.51) = 99.996% kept HA2 GLY 26 - HD2 PRO 52 8.25 +/- 2.53 0.637% * 0.6179% (0.97 0.02 0.02) = 0.004% HA SER 27 - HD2 PRO 52 7.82 +/- 0.44 0.057% * 0.3756% (0.59 0.02 0.02) = 0.000% T HA LYS+ 60 - HD2 PRO 52 12.38 +/- 0.40 0.003% * 0.4733% (0.74 0.02 0.02) = 0.000% HB THR 61 - HD2 PRO 52 15.98 +/- 0.49 0.001% * 0.5977% (0.94 0.02 0.02) = 0.000% HA ALA 37 - HD2 PRO 52 22.42 +/- 0.71 0.000% * 0.4006% (0.63 0.02 0.02) = 0.000% HA SER 88 - HD2 PRO 52 23.13 +/- 1.92 0.000% * 0.1722% (0.27 0.02 0.02) = 0.000% HA ALA 91 - HD2 PRO 52 25.01 +/- 0.82 0.000% * 0.2324% (0.36 0.02 0.02) = 0.000% Distance limit 4.51 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 = 3.46, residual support = 14.5: * O HA TRP 51 - HD3 PRO 52 2.30 +/- 0.27 99.357% * 96.7512% (0.72 3.46 14.51) = 99.995% kept HA2 GLY 26 - HD3 PRO 52 8.14 +/- 2.43 0.558% * 0.7557% (0.98 0.02 0.02) = 0.004% HA SER 27 - HD3 PRO 52 7.85 +/- 0.47 0.077% * 0.4056% (0.53 0.02 0.02) = 0.000% HA LYS+ 60 - HD3 PRO 52 12.20 +/- 0.63 0.006% * 0.5296% (0.69 0.02 0.02) = 0.000% HB THR 61 - HD3 PRO 52 15.96 +/- 0.58 0.001% * 0.7117% (0.92 0.02 0.02) = 0.000% HA ALA 37 - HD3 PRO 52 22.86 +/- 0.84 0.000% * 0.4365% (0.57 0.02 0.02) = 0.000% HA SER 88 - HD3 PRO 52 23.65 +/- 2.32 0.000% * 0.1716% (0.22 0.02 0.02) = 0.000% HA ALA 91 - HD3 PRO 52 25.46 +/- 1.15 0.000% * 0.2380% (0.31 0.02 0.02) = 0.000% Distance limit 4.61 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 = 5.25, residual support = 124.9: O HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.960% * 97.6995% (0.95 5.25 124.92) = 100.000% kept HD2 PRO 59 - HD2 PRO 52 7.12 +/- 0.30 0.023% * 0.1999% (0.51 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD2 PRO 52 7.64 +/- 0.31 0.015% * 0.0947% (0.24 0.02 24.02) = 0.000% HB3 GLN 16 - HD2 PRO 52 12.23 +/- 1.18 0.001% * 0.2304% (0.59 0.02 0.02) = 0.000% HG2 GLU- 18 - HD2 PRO 52 15.40 +/- 0.66 0.000% * 0.2304% (0.59 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD2 PRO 52 17.16 +/- 0.80 0.000% * 0.3666% (0.93 0.02 0.02) = 0.000% HB VAL 94 - HD2 PRO 52 16.57 +/- 0.98 0.000% * 0.1849% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 60 - HD2 PRO 52 14.46 +/- 0.55 0.000% * 0.0846% (0.22 0.02 0.02) = 0.000% HB2 PRO 104 - HD2 PRO 52 19.66 +/- 1.55 0.000% * 0.1056% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 72 - HD2 PRO 52 20.79 +/- 0.56 0.000% * 0.0947% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 120 - HD2 PRO 52 43.36 +/-11.30 0.000% * 0.3724% (0.95 0.02 0.02) = 0.000% HB2 PRO 112 - HD2 PRO 52 29.87 +/- 5.54 0.000% * 0.1092% (0.28 0.02 0.02) = 0.000% HG2 PRO 112 - HD2 PRO 52 29.07 +/- 5.16 0.000% * 0.0845% (0.22 0.02 0.02) = 0.000% HB3 CYS 123 - HD2 PRO 52 48.63 +/-12.38 0.000% * 0.1426% (0.36 0.02 0.02) = 0.000% Distance limit 3.99 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 = 4.39, residual support = 124.9: O T HG2 PRO 52 - HD2 PRO 52 2.70 +/- 0.29 99.558% * 98.6049% (0.97 4.39 124.92) = 99.998% kept HD3 LYS+ 55 - HD2 PRO 52 7.09 +/- 1.04 0.385% * 0.3673% (0.79 0.02 1.50) = 0.001% HG13 ILE 19 - HD2 PRO 52 12.65 +/- 1.09 0.015% * 0.4113% (0.89 0.02 0.02) = 0.000% HB3 MET 97 - HD2 PRO 52 11.80 +/- 0.69 0.020% * 0.1021% (0.22 0.02 0.02) = 0.000% HB2 GLN 16 - HD2 PRO 52 12.96 +/- 1.10 0.013% * 0.1275% (0.27 0.02 0.02) = 0.000% HB ILE 100 - HD2 PRO 52 13.15 +/- 0.55 0.009% * 0.0708% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 81 - HD2 PRO 52 21.34 +/- 0.79 0.001% * 0.1886% (0.41 0.02 0.02) = 0.000% HB3 MET 126 - HD2 PRO 52 57.24 +/-13.42 0.000% * 0.1275% (0.27 0.02 0.02) = 0.000% Distance limit 4.74 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 = 4.44, residual support = 124.9: O T HG3 PRO 52 - HD2 PRO 52 2.50 +/- 0.27 99.822% * 97.9802% (0.94 4.44 124.92) = 99.999% kept T HG2 PRO 59 - HD2 PRO 52 7.79 +/- 0.54 0.135% * 0.2773% (0.59 0.02 0.02) = 0.000% HG13 ILE 48 - HD2 PRO 52 9.89 +/- 0.80 0.029% * 0.3661% (0.78 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 52 13.47 +/- 0.64 0.004% * 0.4531% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD2 PRO 52 13.16 +/- 0.80 0.005% * 0.3320% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 60 - HD2 PRO 52 14.63 +/- 0.58 0.003% * 0.2773% (0.59 0.02 0.02) = 0.000% QB ALA 70 - HD2 PRO 52 16.94 +/- 0.49 0.001% * 0.3140% (0.67 0.02 0.02) = 0.000% Distance limit 4.88 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 = 19.7: * O HA2 GLY 58 - HD3 PRO 59 3.36 +/- 0.48 99.971% * 97.8716% (0.64 3.00 19.70) = 100.000% kept HE3 LYS+ 32 - HD3 PRO 59 13.81 +/- 1.16 0.027% * 0.6339% (0.63 0.02 0.02) = 0.000% HE3 LYS+ 111 - HD3 PRO 59 24.77 +/- 4.00 0.001% * 0.5133% (0.51 0.02 0.02) = 0.000% HB3 ASN 89 - HD3 PRO 59 28.51 +/- 2.77 0.000% * 0.4002% (0.39 0.02 0.02) = 0.000% HB2 ASN 119 - HD3 PRO 59 38.54 +/- 7.69 0.000% * 0.4572% (0.45 0.02 0.02) = 0.000% HB3 ASN 119 - HD3 PRO 59 39.69 +/- 7.94 0.000% * 0.1238% (0.12 0.02 0.02) = 0.000% Distance limit 5.05 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 = 4.43, residual support = 129.1: * O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 98.980% * 97.2911% (0.74 4.43 129.12) = 99.998% kept HB3 LYS+ 44 - HB2 LEU 67 5.04 +/- 1.11 1.002% * 0.1728% (0.29 0.02 0.02) = 0.002% HG13 ILE 48 - HB2 LEU 67 8.76 +/- 0.61 0.007% * 0.5067% (0.86 0.02 0.02) = 0.000% HG2 PRO 59 - HB2 LEU 67 9.34 +/- 0.70 0.005% * 0.4793% (0.81 0.02 0.02) = 0.000% QB ALA 70 - HB2 LEU 67 10.10 +/- 0.31 0.003% * 0.1564% (0.26 0.02 0.02) = 0.000% HG3 PRO 52 - HB2 LEU 67 13.15 +/- 0.88 0.001% * 0.4677% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 LEU 67 13.15 +/- 0.55 0.001% * 0.4793% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB2 LEU 67 11.53 +/- 0.86 0.001% * 0.0782% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 LEU 67 16.14 +/- 1.44 0.000% * 0.0782% (0.13 0.02 0.02) = 0.000% HG LEU 90 - HB2 LEU 67 24.89 +/- 1.32 0.000% * 0.1902% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB2 LEU 67 34.21 +/- 5.46 0.000% * 0.1003% (0.17 0.02 0.02) = 0.000% Distance limit 4.33 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 = 4.43, residual support = 129.1: * O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.984% * 99.2662% (0.89 4.43 129.12) = 100.000% kept HG12 ILE 100 - HB3 LEU 67 8.38 +/- 1.30 0.013% * 0.3087% (0.61 0.02 8.27) = 0.000% HB3 ARG+ 22 - HB3 LEU 67 10.51 +/- 0.89 0.002% * 0.4251% (0.84 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.239, support = 0.0123, residual support = 5.08: QG2 ILE 100 - HB2 LEU 67 7.97 +/- 0.76 60.876% * 9.9833% (0.39 0.02 8.27) = 61.447% kept QD1 ILE 29 - HB2 LEU 67 9.51 +/- 0.56 22.415% * 13.5061% (0.53 0.02 0.02) = 30.609% QD2 LEU 17 - HB2 LEU 67 10.18 +/- 0.41 14.453% * 3.8998% (0.15 0.02 0.02) = 5.699% QG1 VAL 94 - HB2 LEU 67 14.55 +/- 0.37 1.694% * 7.5957% (0.30 0.02 0.02) = 1.301% QG2 VAL 13 - HB2 LEU 67 20.31 +/- 1.44 0.242% * 22.0707% (0.86 0.02 0.02) = 0.540% QG1 VAL 13 - HB2 LEU 67 21.59 +/- 1.48 0.168% * 13.5061% (0.53 0.02 0.02) = 0.229% QD1 LEU 90 - HB2 LEU 67 22.12 +/- 1.13 0.143% * 10.8389% (0.42 0.02 0.02) = 0.157% HG2 LYS+ 117 - HB2 LEU 67 42.38 +/- 9.57 0.009% * 18.5996% (0.73 0.02 0.02) = 0.017% Distance limit 5.46 A violated in 20 structures by 2.51 A, eliminated. Peak unassigned. Peak 1368 (0.80, 1.47, 46.84 ppm): 5 chemical-shift based assignments, quality = 0.723, support = 3.97, residual support = 129.1: * O T QD2 LEU 67 - HB3 LEU 67 2.25 +/- 0.11 99.909% * 98.6844% (0.72 3.97 129.12) = 100.000% kept QD1 ILE 100 - HB3 LEU 67 8.10 +/- 0.96 0.077% * 0.5293% (0.77 0.02 8.27) = 0.000% QD2 LEU 17 - HB3 LEU 67 10.14 +/- 0.29 0.012% * 0.2791% (0.41 0.02 0.02) = 0.000% QG1 VAL 94 - HB3 LEU 67 13.90 +/- 0.51 0.002% * 0.1594% (0.23 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LEU 67 20.60 +/- 1.32 0.000% * 0.3478% (0.51 0.02 0.02) = 0.000% Distance limit 4.95 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 +/- 0.00 100.000% * 95.2106% (0.25 2.00 16.22) = 100.000% kept HA LYS+ 110 - HA1 GLY 71 34.47 +/- 5.59 0.000% * 0.9353% (0.25 0.02 0.02) = 0.000% HB3 SER 49 - HA1 GLY 71 24.56 +/- 0.53 0.000% * 0.9438% (0.25 0.02 0.02) = 0.000% HA ARG+ 53 - HA1 GLY 71 24.75 +/- 0.54 0.000% * 0.7641% (0.20 0.02 0.02) = 0.000% HB THR 106 - HA1 GLY 71 26.39 +/- 4.23 0.000% * 0.2379% (0.06 0.02 0.02) = 0.000% HA VAL 105 - HA1 GLY 71 23.10 +/- 2.33 0.000% * 0.2379% (0.06 0.02 0.02) = 0.000% HB2 SER 88 - HA1 GLY 71 27.76 +/- 1.13 0.000% * 0.9027% (0.24 0.02 0.02) = 0.000% HA THR 46 - HA1 GLY 71 21.44 +/- 0.32 0.000% * 0.1888% (0.05 0.02 0.02) = 0.000% HA VAL 87 - HA1 GLY 71 26.07 +/- 0.71 0.000% * 0.5788% (0.15 0.02 0.02) = 0.000% Distance limit 3.94 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 99.999% * 97.0242% (0.27 2.00 16.22) = 100.000% kept HA VAL 80 - HA2 GLY 71 15.30 +/- 0.63 0.000% * 0.7838% (0.22 0.02 0.02) = 0.000% HA VAL 40 - HA2 GLY 71 15.56 +/- 0.16 0.000% * 0.7481% (0.21 0.02 0.02) = 0.000% HA VAL 62 - HA2 GLY 71 19.26 +/- 0.41 0.000% * 0.3021% (0.08 0.02 0.02) = 0.000% HD3 PRO 31 - HA2 GLY 71 25.99 +/- 0.34 0.000% * 0.9702% (0.27 0.02 0.02) = 0.000% HA1 GLY 30 - HA2 GLY 71 24.01 +/- 0.35 0.000% * 0.1714% (0.05 0.02 0.02) = 0.000% Distance limit 3.89 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 = 5.88, residual support = 20.8: HN ILE 19 - HB2 LEU 17 3.82 +/- 0.32 99.689% * 99.8664% (0.51 5.88 20.79) = 100.000% kept HN MET 97 - HB2 LEU 17 10.18 +/- 0.30 0.311% * 0.1336% (0.20 0.02 0.02) = 0.000% Reference assignment not found: HN LEU 17 - HB2 LEU 17 Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1375 (8.99, 1.35, 45.37 ppm): 2 chemical-shift based assignments, quality = 0.541, support = 4.1, residual support = 20.8: HN ILE 19 - HB3 LEU 17 5.20 +/- 0.21 98.472% * 99.8087% (0.54 4.10 20.79) = 99.997% kept HN MET 97 - HB3 LEU 17 10.53 +/- 0.28 1.528% * 0.1913% (0.21 0.02 0.02) = 0.003% Reference assignment not found: HN LEU 17 - HB3 LEU 17 Distance limit 5.17 A violated in 6 structures by 0.10 A, kept. Peak 1376 (8.46, 3.98, 45.56 ppm): 14 chemical-shift based assignments, quality = 0.482, support = 2.21, residual support = 8.85: * O HN GLY 92 - HA1 GLY 92 2.30 +/- 0.02 98.845% * 96.3675% (0.48 2.21 8.85) = 99.999% kept HN LYS+ 113 - HA1 GLY 114 5.16 +/- 0.62 1.132% * 0.0784% (0.04 0.02 0.63) = 0.001% HN GLU- 18 - HA1 GLY 92 10.09 +/- 0.89 0.017% * 0.4127% (0.23 0.02 0.02) = 0.000% HN GLU- 10 - HA1 GLY 92 13.21 +/- 2.04 0.005% * 0.2503% (0.14 0.02 0.02) = 0.000% HN LEU 74 - HA1 GLY 92 22.07 +/- 0.57 0.000% * 0.7289% (0.40 0.02 0.02) = 0.000% HN GLU- 107 - HA1 GLY 114 21.41 +/- 3.48 0.000% * 0.1476% (0.08 0.02 0.02) = 0.000% HN ARG+ 53 - HA1 GLY 92 22.15 +/- 1.37 0.000% * 0.1358% (0.08 0.02 0.02) = 0.000% HN GLU- 107 - HA1 GLY 92 41.37 +/- 2.48 0.000% * 0.9949% (0.55 0.02 0.02) = 0.000% HN LEU 74 - HA1 GLY 114 39.45 +/- 7.21 0.000% * 0.1082% (0.06 0.02 0.02) = 0.000% HN LYS+ 113 - HA1 GLY 92 48.32 +/- 6.72 0.000% * 0.5281% (0.29 0.02 0.02) = 0.000% HN ARG+ 53 - HA1 GLY 114 32.78 +/- 6.92 0.000% * 0.0202% (0.01 0.02 0.02) = 0.000% HN GLU- 18 - HA1 GLY 114 43.75 +/- 6.47 0.000% * 0.0612% (0.03 0.02 0.02) = 0.000% HN GLU- 10 - HA1 GLY 114 40.49 +/- 6.54 0.000% * 0.0371% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HA1 GLY 114 51.00 +/- 7.23 0.000% * 0.1292% (0.07 0.02 0.02) = 0.000% Distance limit 5.00 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 = 3.15, residual support = 16.2: * O HN GLY 71 - HA2 GLY 71 2.81 +/- 0.05 100.000% * 99.7106% (0.13 3.15 16.22) = 100.000% kept HN LYS+ 108 - HA2 GLY 71 31.23 +/- 4.37 0.000% * 0.2894% (0.06 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1378 (8.38, 3.46, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.352, support = 3.15, residual support = 16.2: * O HN GLY 71 - HA1 GLY 71 2.26 +/- 0.02 99.999% * 99.5376% (0.35 3.15 16.22) = 100.000% kept HN ALA 103 - HA1 GLY 71 17.13 +/- 0.78 0.001% * 0.1410% (0.08 0.02 0.02) = 0.000% HN LYS+ 108 - HA1 GLY 71 29.72 +/- 4.11 0.000% * 0.3215% (0.18 0.02 0.02) = 0.000% Distance limit 4.74 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 = 0.712, support = 3.67, residual support = 40.2: * O HN ASP- 28 - HB3 ASP- 28 3.39 +/- 0.24 99.825% * 98.1468% (0.71 3.67 40.21) = 99.999% kept HN VAL 99 - HB3 ASP- 28 10.13 +/- 0.48 0.152% * 0.4759% (0.63 0.02 0.02) = 0.001% HN ALA 91 - HB3 ASP- 28 15.70 +/- 0.98 0.012% * 0.7356% (0.98 0.02 0.02) = 0.000% HN ASN 89 - HB3 ASP- 28 17.36 +/- 2.03 0.009% * 0.2509% (0.33 0.02 0.02) = 0.000% HN ASN 76 - HB3 ASP- 28 21.22 +/- 0.50 0.002% * 0.2270% (0.30 0.02 0.02) = 0.000% HN GLY 114 - HB3 ASP- 28 37.84 +/- 6.20 0.000% * 0.1638% (0.22 0.02 0.02) = 0.000% Distance limit 4.96 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 2.63 +/- 0.20 99.999% * 97.7554% (0.15 2.74 14.93) = 100.000% kept HN SER 77 - HA2 GLY 26 23.92 +/- 0.60 0.000% * 1.3281% (0.28 0.02 0.02) = 0.000% HN SER 41 - HA2 GLY 26 21.68 +/- 1.37 0.000% * 0.4832% (0.10 0.02 0.02) = 0.000% HN SER 88 - HA2 GLY 26 25.70 +/- 1.54 0.000% * 0.4333% (0.09 0.02 0.02) = 0.000% Distance limit 4.82 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 2.49 +/- 0.32 100.000% * 98.9748% (0.60 2.74 14.93) = 100.000% kept HN SER 77 - HA1 GLY 26 23.45 +/- 1.28 0.000% * 0.5126% (0.42 0.02 0.02) = 0.000% HN SER 88 - HA1 GLY 26 25.39 +/- 1.58 0.000% * 0.5126% (0.42 0.02 0.02) = 0.000% Distance limit 4.90 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 = 3.0, residual support = 40.2: * O T HA ASP- 28 - HB3 ASP- 28 2.58 +/- 0.18 100.000% *100.0000% (0.82 3.00 40.21) = 100.000% kept Distance limit 5.03 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 = 40.2: * O T HA ASP- 28 - HB2 ASP- 28 2.42 +/- 0.12 100.000% *100.0000% (0.89 3.00 40.21) = 100.000% kept Distance limit 4.95 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 = 5.94, residual support = 99.4: * O HA LEU 17 - HB2 LEU 17 2.38 +/- 0.05 99.992% * 99.5980% (0.99 5.94 99.44) = 100.000% kept HB THR 46 - HB2 LEU 17 11.59 +/- 0.46 0.008% * 0.0518% (0.15 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 LEU 17 18.95 +/- 0.41 0.000% * 0.0934% (0.28 0.02 0.02) = 0.000% HA ALA 103 - HB2 LEU 17 27.21 +/- 0.70 0.000% * 0.2567% (0.76 0.02 0.02) = 0.000% Distance limit 5.06 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 = 6.28, residual support = 99.4: * O HA LEU 17 - HB3 LEU 17 2.46 +/- 0.06 99.999% * 99.5867% (0.84 6.28 99.44) = 100.000% kept HA LYS+ 78 - HB3 LEU 17 20.34 +/- 0.33 0.000% * 0.2002% (0.53 0.02 0.02) = 0.000% HA LYS+ 72 - HB3 LEU 17 22.29 +/- 0.26 0.000% * 0.0546% (0.14 0.02 0.02) = 0.000% HA ALA 103 - HB3 LEU 17 27.23 +/- 0.64 0.000% * 0.1585% (0.42 0.02 0.02) = 0.000% Distance limit 5.01 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) 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 99.999% * 98.5975% (0.89 2.00 14.93) = 100.000% kept HA LYS+ 44 - HA2 GLY 26 15.64 +/- 1.90 0.000% * 0.9183% (0.83 0.02 0.02) = 0.000% HB2 SER 69 - HA2 GLY 26 15.37 +/- 0.66 0.000% * 0.4842% (0.44 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.867, support = 3.0, residual support = 40.2: * O T HB3 ASP- 28 - HB2 ASP- 28 1.75 +/- 0.00 99.996% * 97.8547% (0.87 3.00 40.21) = 100.000% kept HB3 GLU- 50 - HB2 ASP- 28 10.08 +/- 0.63 0.003% * 0.6130% (0.81 0.02 0.02) = 0.000% HG3 GLU- 50 - HB2 ASP- 28 12.11 +/- 0.88 0.001% * 0.1965% (0.26 0.02 0.02) = 0.000% T HB2 LYS+ 78 - HB2 ASP- 28 19.72 +/- 0.64 0.000% * 0.7067% (0.94 0.02 0.02) = 0.000% HB2 GLU- 64 - HB2 ASP- 28 21.11 +/- 0.59 0.000% * 0.1238% (0.16 0.02 0.02) = 0.000% T HG2 PRO 112 - HB2 ASP- 28 35.94 +/- 5.53 0.000% * 0.5053% (0.67 0.02 0.02) = 0.000% Distance limit 3.97 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 = 3.0, residual support = 40.2: * O T HB2 ASP- 28 - HB3 ASP- 28 1.75 +/- 0.00 99.998% * 96.1515% (0.93 3.00 40.21) = 100.000% kept HB VAL 47 - HB3 ASP- 28 12.62 +/- 1.03 0.001% * 0.3148% (0.46 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 ASP- 28 13.21 +/- 0.84 0.001% * 0.1798% (0.26 0.02 0.02) = 0.000% HB2 GLU- 56 - HB3 ASP- 28 15.61 +/- 1.36 0.000% * 0.3403% (0.49 0.02 0.02) = 0.000% HG2 GLU- 45 - HB3 ASP- 28 19.03 +/- 1.13 0.000% * 0.5970% (0.87 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 28 19.63 +/- 0.56 0.000% * 0.5138% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 28 19.13 +/- 0.65 0.000% * 0.4184% (0.61 0.02 0.02) = 0.000% HB VAL 87 - HB3 ASP- 28 20.15 +/- 1.15 0.000% * 0.3148% (0.46 0.02 0.02) = 0.000% HB VAL 105 - HB3 ASP- 28 26.11 +/- 2.29 0.000% * 0.4943% (0.72 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ASP- 28 35.94 +/- 5.52 0.000% * 0.5878% (0.85 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 28 25.35 +/- 1.39 0.000% * 0.0875% (0.13 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.947, support = 6.25, residual support = 99.4: * O T HB2 LEU 17 - HB3 LEU 17 1.75 +/- 0.00 99.949% * 98.5870% (0.95 6.25 99.44) = 100.000% kept HB3 GLU- 18 - HB3 LEU 17 6.42 +/- 0.50 0.046% * 0.0894% (0.27 0.02 36.81) = 0.000% HB2 ARG+ 84 - HB3 LEU 17 10.08 +/- 0.82 0.003% * 0.0716% (0.22 0.02 0.36) = 0.000% HB3 LEU 23 - HB3 LEU 17 13.07 +/- 0.53 0.001% * 0.3043% (0.91 0.02 0.02) = 0.000% HG2 ARG+ 84 - HB3 LEU 17 12.12 +/- 1.18 0.001% * 0.0802% (0.24 0.02 0.36) = 0.000% HB ILE 48 - HB3 LEU 17 16.22 +/- 0.35 0.000% * 0.2687% (0.81 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LEU 17 16.57 +/- 0.61 0.000% * 0.2885% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 LEU 17 46.47 +/- 9.62 0.000% * 0.3104% (0.93 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.486, support = 4.95, residual support = 99.4: * O HG LEU 17 - HB2 LEU 17 2.60 +/- 0.04 94.855% * 96.7410% (0.49 4.95 99.44) = 99.968% kept HB3 LYS+ 32 - HB2 LEU 17 5.15 +/- 0.19 1.625% * 0.8010% (1.00 0.02 2.01) = 0.014% HD3 LYS+ 32 - HB2 LEU 17 5.18 +/- 0.47 1.769% * 0.5193% (0.65 0.02 2.01) = 0.010% HB ILE 19 - HB2 LEU 17 5.36 +/- 0.55 1.538% * 0.4224% (0.53 0.02 20.79) = 0.007% HG12 ILE 29 - HB2 LEU 17 7.35 +/- 0.19 0.187% * 0.1239% (0.15 0.02 38.94) = 0.000% HB3 PRO 52 - HB2 LEU 17 11.43 +/- 0.52 0.013% * 0.3908% (0.49 0.02 0.02) = 0.000% QB ALA 42 - HB2 LEU 17 11.70 +/- 0.40 0.012% * 0.1239% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 81 - HB2 LEU 17 17.35 +/- 0.83 0.001% * 0.2738% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB2 LEU 17 22.95 +/- 0.75 0.000% * 0.3300% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 17 36.99 +/- 4.60 0.000% * 0.2738% (0.34 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.751, support = 5.54, residual support = 99.4: * O HG LEU 17 - HB3 LEU 17 2.30 +/- 0.02 98.891% * 97.7403% (0.75 5.55 99.44) = 99.997% kept HB3 LYS+ 32 - HB3 LEU 17 6.20 +/- 0.35 0.272% * 0.4001% (0.85 0.02 2.01) = 0.001% HB ILE 19 - HB3 LEU 17 6.44 +/- 0.40 0.217% * 0.3694% (0.79 0.02 20.79) = 0.001% HD3 LYS+ 32 - HB3 LEU 17 5.92 +/- 0.49 0.385% * 0.1731% (0.37 0.02 2.01) = 0.001% HG12 ILE 29 - HB3 LEU 17 7.18 +/- 0.08 0.107% * 0.1574% (0.34 0.02 38.94) = 0.000% HG13 ILE 29 - HB3 LEU 17 7.18 +/- 0.08 0.108% * 0.0913% (0.19 0.02 38.94) = 0.000% HB3 PRO 52 - HB3 LEU 17 10.21 +/- 0.56 0.014% * 0.1150% (0.24 0.02 0.02) = 0.000% QB ALA 42 - HB3 LEU 17 12.77 +/- 0.40 0.003% * 0.1574% (0.34 0.02 0.02) = 0.000% HB3 LEU 90 - HB3 LEU 17 14.15 +/- 1.30 0.002% * 0.1283% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 81 - HB3 LEU 17 19.03 +/- 0.82 0.000% * 0.2798% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB3 LEU 17 23.05 +/- 0.84 0.000% * 0.3169% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 LEU 17 36.57 +/- 4.67 0.000% * 0.0712% (0.15 0.02 0.02) = 0.000% Distance limit 4.46 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 = 6.25, residual support = 99.4: * O T HB3 LEU 17 - HB2 LEU 17 1.75 +/- 0.00 99.977% * 98.6224% (0.98 6.25 99.44) = 100.000% kept QB ALA 11 - HB2 LEU 17 7.97 +/- 1.05 0.016% * 0.2990% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB2 LEU 17 8.98 +/- 0.20 0.006% * 0.3050% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LEU 17 14.31 +/- 0.33 0.000% * 0.1539% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 81 - HB2 LEU 17 16.37 +/- 0.74 0.000% * 0.3050% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB2 LEU 17 18.55 +/- 0.87 0.000% * 0.2171% (0.68 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 LEU 17 18.16 +/- 0.72 0.000% * 0.0976% (0.30 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.916, support = 5.05, residual support = 99.4: * O QD1 LEU 17 - HB2 LEU 17 3.19 +/- 0.01 70.483% * 96.9547% (0.92 5.05 99.44) = 99.926% kept QG2 ILE 29 - HB2 LEU 17 3.70 +/- 0.06 29.166% * 0.1710% (0.41 0.02 38.94) = 0.073% QG2 VAL 80 - HB2 LEU 17 9.82 +/- 0.44 0.087% * 0.3730% (0.89 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 LEU 17 10.50 +/- 0.29 0.057% * 0.1037% (0.25 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 LEU 17 9.93 +/- 0.20 0.078% * 0.0563% (0.13 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 LEU 17 11.00 +/- 0.92 0.053% * 0.0823% (0.20 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 LEU 17 11.08 +/- 0.89 0.047% * 0.0642% (0.15 0.02 0.02) = 0.000% QG2 VAL 40 - HB2 LEU 17 12.57 +/- 0.44 0.019% * 0.0642% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 LEU 17 16.12 +/- 0.52 0.004% * 0.2355% (0.56 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 LEU 17 18.93 +/- 0.34 0.002% * 0.4123% (0.98 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LEU 17 18.13 +/- 0.49 0.002% * 0.1865% (0.45 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LEU 17 22.61 +/- 2.26 0.001% * 0.3730% (0.89 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LEU 17 23.94 +/- 2.38 0.000% * 0.3935% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 17 36.93 +/- 4.73 0.000% * 0.4014% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 LEU 17 46.57 +/- 9.43 0.000% * 0.1284% (0.31 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.915, support = 5.96, residual support = 99.4: * O QD1 LEU 17 - HB3 LEU 17 2.58 +/- 0.06 89.481% * 97.5589% (0.92 5.96 99.44) = 99.981% kept QG2 ILE 29 - HB3 LEU 17 3.70 +/- 0.07 10.439% * 0.1552% (0.43 0.02 38.94) = 0.019% QG2 VAL 80 - HB3 LEU 17 11.15 +/- 0.42 0.014% * 0.3002% (0.84 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 LEU 17 9.90 +/- 0.19 0.028% * 0.0534% (0.15 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LEU 17 10.90 +/- 0.25 0.016% * 0.0771% (0.22 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 LEU 17 11.09 +/- 0.93 0.019% * 0.0606% (0.17 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LEU 17 16.74 +/- 0.51 0.001% * 0.2099% (0.59 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 LEU 17 19.40 +/- 0.29 0.001% * 0.3392% (0.95 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LEU 17 18.67 +/- 0.55 0.001% * 0.1685% (0.47 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 LEU 17 22.52 +/- 2.35 0.000% * 0.3195% (0.89 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 LEU 17 23.79 +/- 2.46 0.000% * 0.3340% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 LEU 17 36.52 +/- 4.78 0.000% * 0.3274% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LEU 17 46.00 +/- 9.54 0.000% * 0.0962% (0.27 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.375, support = 5.12, residual support = 99.4: * O QD2 LEU 17 - HB2 LEU 17 2.23 +/- 0.03 99.695% * 95.0223% (0.37 5.12 99.44) = 99.998% kept QD1 ILE 29 - HB2 LEU 17 6.61 +/- 0.08 0.149% * 0.8587% (0.87 0.02 38.94) = 0.001% QG1 VAL 94 - HB2 LEU 17 7.41 +/- 0.69 0.091% * 0.6004% (0.61 0.02 0.02) = 0.001% QG2 VAL 13 - HB2 LEU 17 9.83 +/- 1.90 0.032% * 0.9364% (0.94 0.02 0.02) = 0.000% QG1 VAL 13 - HB2 LEU 17 11.21 +/- 1.90 0.012% * 0.8587% (0.87 0.02 0.02) = 0.000% QD2 LEU 90 - HB2 LEU 17 11.10 +/- 1.77 0.011% * 0.2752% (0.28 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 LEU 17 11.91 +/- 1.76 0.008% * 0.2468% (0.25 0.02 0.02) = 0.000% QG2 ILE 100 - HB2 LEU 17 17.21 +/- 0.33 0.000% * 0.2204% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 LEU 17 46.22 +/- 8.98 0.000% * 0.9811% (0.99 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.907, support = 2.0, residual support = 14.9: * O T HA2 GLY 26 - HA1 GLY 26 1.75 +/- 0.00 99.626% * 95.9352% (0.91 2.00 14.93) = 99.998% kept HA SER 27 - HA1 GLY 26 4.49 +/- 0.23 0.367% * 0.5480% (0.52 0.02 7.01) = 0.002% HA TRP 51 - HA1 GLY 26 9.68 +/- 1.56 0.007% * 0.7397% (0.70 0.02 0.02) = 0.000% HA LYS+ 60 - HA1 GLY 26 17.76 +/- 1.52 0.000% * 0.7029% (0.66 0.02 0.02) = 0.000% HB THR 61 - HA1 GLY 26 21.22 +/- 1.19 0.000% * 0.9156% (0.87 0.02 0.02) = 0.000% HA ALA 91 - HA1 GLY 26 24.52 +/- 1.50 0.000% * 0.3302% (0.31 0.02 0.02) = 0.000% HA ALA 37 - HA1 GLY 26 27.05 +/- 0.30 0.000% * 0.5871% (0.55 0.02 0.02) = 0.000% HA SER 88 - HA1 GLY 26 25.14 +/- 1.93 0.000% * 0.2414% (0.23 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.02, residual support = 0.02: HD2 PRO 116 - HA1 GLY 114 5.78 +/- 0.67 99.994% * 10.1211% (0.15 0.02 0.02) = 99.984% kept HB2 SER 77 - HA1 GLY 114 46.09 +/- 8.20 0.002% * 45.3597% (0.65 0.02 0.02) = 0.010% T HB THR 96 - HA1 GLY 114 43.40 +/- 7.48 0.002% * 23.9178% (0.34 0.02 0.02) = 0.004% HD3 PRO 35 - HA1 GLY 114 43.45 +/- 6.48 0.002% * 7.9616% (0.11 0.02 0.02) = 0.001% HD2 PRO 86 - HA1 GLY 114 51.00 +/- 6.98 0.000% * 12.6398% (0.18 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 20 structures by 3.38 A, eliminated. Peak unassigned. Peak 1406 (3.91, 3.88, 45.18 ppm): 4 chemical-shift based assignments, quality = 0.0871, support = 0.02, residual support = 0.02: T HD2 PRO 116 - HA2 GLY 114 5.33 +/- 0.80 99.996% * 7.7525% (0.09 0.02 0.02) = 99.981% kept HB2 SER 77 - HA2 GLY 114 46.02 +/- 8.30 0.002% * 49.8003% (0.56 0.02 0.02) = 0.013% HB THR 96 - HA2 GLY 114 43.36 +/- 7.42 0.001% * 32.5037% (0.37 0.02 0.02) = 0.005% T HD2 PRO 86 - HA2 GLY 114 50.93 +/- 6.99 0.000% * 9.9434% (0.11 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 20 structures by 2.92 A, eliminated. Peak unassigned. Peak 1409 (4.06, 4.02, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1410 (4.05, 4.10, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.76, 3.28, 43.49 ppm): 22 chemical-shift based assignments, quality = 0.373, support = 2.37, residual support = 55.6: * O T HG3 ARG+ 53 - HD3 ARG+ 53 2.69 +/- 0.21 56.171% * 79.7048% (0.37 2.38 55.84) = 99.617% kept O HG3 LYS+ 63 - HE3 LYS+ 63 2.89 +/- 0.58 43.800% * 0.3923% (0.22 0.02 26.41) = 0.382% HB3 LEU 23 - HD3 ARG+ 53 11.54 +/- 0.75 0.010% * 1.0818% (0.61 0.02 0.02) = 0.000% HD3 PRO 59 - HD3 ARG+ 53 13.10 +/- 1.35 0.005% * 1.7482% (0.98 0.02 0.02) = 0.000% HB ILE 48 - HE3 LYS+ 63 13.04 +/- 1.08 0.004% * 0.7053% (0.39 0.02 0.02) = 0.000% HB2 LEU 17 - HD3 ARG+ 53 15.38 +/- 1.23 0.002% * 1.5995% (0.90 0.02 0.02) = 0.000% HD3 PRO 59 - HE3 LYS+ 63 15.37 +/- 0.88 0.002% * 1.5419% (0.86 0.02 0.02) = 0.000% HG2 PRO 31 - HD3 ARG+ 53 13.35 +/- 1.48 0.004% * 0.3971% (0.22 0.02 0.02) = 0.000% HB ILE 48 - HD3 ARG+ 53 16.10 +/- 1.54 0.001% * 0.7996% (0.45 0.02 0.02) = 0.000% HB3 GLU- 18 - HD3 ARG+ 53 19.93 +/- 1.40 0.000% * 1.1538% (0.65 0.02 0.02) = 0.000% HB3 LEU 23 - HE3 LYS+ 63 21.37 +/- 1.02 0.000% * 0.9541% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 63 39.53 +/- 9.80 0.000% * 1.0176% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD3 ARG+ 53 23.07 +/- 1.60 0.000% * 1.0098% (0.57 0.02 0.02) = 0.000% T HG2 ARG+ 84 - HD3 ARG+ 53 24.92 +/- 1.96 0.000% * 1.0818% (0.61 0.02 0.02) = 0.000% T HG2 ARG+ 84 - HE3 LYS+ 63 25.10 +/- 1.92 0.000% * 0.9541% (0.53 0.02 0.02) = 0.000% HB2 LEU 17 - HE3 LYS+ 63 26.17 +/- 1.10 0.000% * 1.4108% (0.79 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE3 LYS+ 63 25.06 +/- 1.37 0.000% * 0.8906% (0.50 0.02 0.02) = 0.000% HB3 GLU- 18 - HE3 LYS+ 63 25.91 +/- 1.20 0.000% * 1.0176% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD3 ARG+ 53 37.38 +/- 9.59 0.000% * 1.1538% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 ARG+ 53 25.32 +/- 1.96 0.000% * 0.4447% (0.25 0.02 0.02) = 0.000% T HG3 ARG+ 53 - HE3 LYS+ 63 27.43 +/- 1.12 0.000% * 0.5904% (0.33 0.02 0.02) = 0.000% HG2 PRO 31 - HE3 LYS+ 63 30.09 +/- 1.06 0.000% * 0.3502% (0.20 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.782, support = 0.75, residual support = 0.749: QG2 VAL 80 - HD3 ARG+ 84 3.65 +/- 0.39 97.625% * 82.8416% (0.78 0.75 0.75) = 99.982% kept QG2 VAL 40 - HD3 ARG+ 84 7.92 +/- 0.63 1.110% * 0.4191% (0.15 0.02 0.02) = 0.006% * QD1 LEU 17 - HD3 ARG+ 84 10.90 +/- 0.75 0.163% * 2.1462% (0.76 0.02 0.36) = 0.004% QG2 VAL 87 - HD3 ARG+ 84 8.81 +/- 0.63 0.755% * 0.4191% (0.15 0.02 0.02) = 0.004% QG2 ILE 29 - HD3 ARG+ 84 10.92 +/- 0.68 0.154% * 0.8982% (0.32 0.02 0.02) = 0.002% QD1 LEU 67 - HD3 ARG+ 84 11.56 +/- 0.69 0.113% * 0.6654% (0.24 0.02 0.02) = 0.001% QG2 VAL 62 - HD3 ARG+ 84 15.14 +/- 0.65 0.022% * 1.2591% (0.45 0.02 0.02) = 0.000% HG12 ILE 68 - HD3 ARG+ 84 18.08 +/- 0.75 0.007% * 2.3878% (0.85 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 ARG+ 84 14.16 +/- 0.80 0.033% * 0.5328% (0.19 0.02 0.02) = 0.000% QG2 VAL 73 - HD3 ARG+ 84 15.96 +/- 0.92 0.016% * 0.9838% (0.35 0.02 0.02) = 0.000% QG1 VAL 105 - HD3 ARG+ 84 24.85 +/- 1.78 0.001% * 2.0758% (0.73 0.02 0.02) = 0.000% QG2 VAL 105 - HD3 ARG+ 84 26.49 +/- 1.81 0.001% * 2.2091% (0.78 0.02 0.02) = 0.000% HG3 LYS+ 110 - HD3 ARG+ 84 41.31 +/- 4.22 0.000% * 2.3457% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 117 - HD3 ARG+ 84 51.68 +/- 9.67 0.000% * 0.8163% (0.29 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. 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) 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) 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 = 2.19, residual support = 9.53: * O HN GLY 30 - HA1 GLY 30 2.41 +/- 0.22 100.000% * 99.0293% (0.72 2.19 9.53) = 100.000% kept HN THR 79 - HA1 GLY 30 21.54 +/- 0.29 0.000% * 0.9707% (0.77 0.02 0.02) = 0.000% Distance limit 4.59 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 = 20.3: O HN GLY 58 - HA2 GLY 58 2.70 +/- 0.28 99.873% * 94.8933% (0.39 3.50 20.27) = 99.999% kept HN SER 49 - HA2 GLY 58 9.30 +/- 1.60 0.111% * 0.3803% (0.27 0.02 0.02) = 0.000% HN THR 106 - HA2 GLY 58 13.94 +/- 2.55 0.010% * 1.1150% (0.80 0.02 0.02) = 0.000% HN LEU 67 - HA2 GLY 58 14.50 +/- 0.62 0.005% * 0.6763% (0.49 0.02 0.02) = 0.000% HN ASP- 115 - HA2 GLY 58 28.29 +/- 5.48 0.000% * 1.1051% (0.80 0.02 0.02) = 0.000% HN GLU- 12 - HA2 GLY 58 23.67 +/- 2.05 0.000% * 0.8096% (0.58 0.02 0.02) = 0.000% HN LYS+ 81 - HA2 GLY 58 24.05 +/- 1.22 0.000% * 0.6763% (0.49 0.02 0.02) = 0.000% HN ASN 89 - HA2 GLY 58 30.83 +/- 2.14 0.000% * 0.3441% (0.25 0.02 0.02) = 0.000% Reference assignment not found: HN GLY 58 - HA1 GLY 58 Distance limit 4.69 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 = 3.64, residual support = 20.3: * O HN GLY 58 - HA1 GLY 58 2.56 +/- 0.25 99.905% * 95.5518% (0.54 3.64 20.27) = 100.000% kept HN SER 49 - HA1 GLY 58 8.97 +/- 1.14 0.081% * 0.3817% (0.39 0.02 0.02) = 0.000% HN THR 106 - HA1 GLY 58 14.35 +/- 2.42 0.008% * 0.9202% (0.95 0.02 0.02) = 0.000% HN LEU 67 - HA1 GLY 58 13.38 +/- 0.36 0.006% * 0.6377% (0.66 0.02 0.02) = 0.000% HN GLU- 12 - HA1 GLY 58 22.75 +/- 2.08 0.000% * 0.7434% (0.77 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 23.01 +/- 0.83 0.000% * 0.6377% (0.66 0.02 0.02) = 0.000% HN ASP- 115 - HA1 GLY 58 29.17 +/- 5.44 0.000% * 0.8960% (0.93 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 29.76 +/- 1.93 0.000% * 0.2315% (0.24 0.02 0.02) = 0.000% Distance limit 4.59 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 = 0.583, support = 2.29, residual support = 28.2: * O QD PHE 34 - HB2 PHE 34 2.51 +/- 0.07 95.327% * 95.1341% (0.58 2.29 28.26) = 99.947% kept QE PHE 34 - HB2 PHE 34 4.49 +/- 0.02 2.960% * 1.1440% (0.80 0.02 28.26) = 0.037% HN ARG+ 84 - HB2 PHE 34 5.55 +/- 0.57 1.077% * 0.6939% (0.49 0.02 0.02) = 0.008% HZ PHE 34 - HB2 PHE 34 5.84 +/- 0.00 0.608% * 1.1440% (0.80 0.02 28.26) = 0.008% HN VAL 47 - HB2 PHE 34 9.82 +/- 0.28 0.027% * 0.7401% (0.52 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 PHE 34 17.49 +/- 0.24 0.001% * 1.1440% (0.80 0.02 0.02) = 0.000% Distance limit 4.82 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 = 2.6, residual support = 3.39: O HA PRO 31 - HA1 GLY 30 4.51 +/- 0.13 99.825% * 96.7865% (0.50 2.60 3.39) = 99.999% kept HA MET 97 - HA1 GLY 30 15.53 +/- 0.23 0.061% * 1.0986% (0.74 0.02 0.02) = 0.001% HA SER 69 - HA1 GLY 30 18.11 +/- 0.25 0.024% * 1.2442% (0.83 0.02 0.02) = 0.000% HA HIS+ 98 - HA1 GLY 30 14.98 +/- 0.36 0.075% * 0.2304% (0.15 0.02 0.02) = 0.000% HA ILE 68 - HA1 GLY 30 19.73 +/- 0.20 0.014% * 0.6402% (0.43 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1456 (4.73, 3.48, 42.75 ppm): 5 chemical-shift based assignments, quality = 0.374, support = 2.59, residual support = 9.53: * O HA2 GLY 30 - HA1 GLY 30 1.75 +/- 0.00 99.994% * 97.4155% (0.37 2.59 9.53) = 100.000% kept HA LYS+ 20 - HA1 GLY 30 8.98 +/- 0.35 0.006% * 1.2799% (0.64 0.02 0.02) = 0.000% HA VAL 99 - HA1 GLY 30 15.38 +/- 0.32 0.000% * 0.2584% (0.13 0.02 0.02) = 0.000% HA THR 39 - HA1 GLY 30 18.07 +/- 0.27 0.000% * 0.6286% (0.31 0.02 0.02) = 0.000% HA THR 61 - HA1 GLY 30 19.07 +/- 0.53 0.000% * 0.4176% (0.21 0.02 0.02) = 0.000% Distance limit 4.17 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 = 20.3: * O T HA2 GLY 58 - HA1 GLY 58 1.75 +/- 0.00 100.000% * 97.8716% (0.83 3.00 20.27) = 100.000% kept HE3 LYS+ 32 - HA1 GLY 58 14.91 +/- 1.42 0.000% * 0.6339% (0.81 0.02 0.02) = 0.000% HE3 LYS+ 111 - HA1 GLY 58 23.67 +/- 4.34 0.000% * 0.5133% (0.65 0.02 0.02) = 0.000% HB3 ASN 89 - HA1 GLY 58 29.73 +/- 2.96 0.000% * 0.4002% (0.51 0.02 0.02) = 0.000% HB2 ASN 119 - HA1 GLY 58 37.44 +/- 7.53 0.000% * 0.4572% (0.58 0.02 0.02) = 0.000% HB3 ASN 119 - HA1 GLY 58 38.59 +/- 7.76 0.000% * 0.1238% (0.16 0.02 0.02) = 0.000% Distance limit 4.06 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 = 20.3: * O T HA1 GLY 58 - HA2 GLY 58 1.75 +/- 0.00 99.993% * 92.7082% (0.61 3.00 20.27) = 100.000% kept HB2 GLU- 50 - HA2 GLY 58 10.85 +/- 1.50 0.003% * 0.6831% (0.68 0.02 0.02) = 0.000% HB2 PRO 52 - HA2 GLY 58 11.44 +/- 1.12 0.002% * 0.7334% (0.73 0.02 0.02) = 0.000% HG3 GLN 102 - HA2 GLY 58 13.01 +/- 1.14 0.001% * 0.7383% (0.73 0.02 0.02) = 0.000% HG3 GLU- 109 - HA2 GLY 58 16.91 +/- 4.08 0.000% * 0.7334% (0.73 0.02 0.02) = 0.000% HB3 GLU- 45 - HA2 GLY 58 14.19 +/- 1.30 0.000% * 0.5083% (0.50 0.02 0.02) = 0.000% HG3 MET 97 - HA2 GLY 58 17.12 +/- 0.99 0.000% * 0.6181% (0.61 0.02 0.02) = 0.000% HG2 PRO 112 - HA2 GLY 58 23.06 +/- 5.19 0.000% * 0.7398% (0.73 0.02 0.02) = 0.000% HG3 GLU- 10 - HA2 GLY 58 20.36 +/- 3.78 0.000% * 0.4189% (0.42 0.02 0.02) = 0.000% HG3 GLN 16 - HA2 GLY 58 20.89 +/- 1.77 0.000% * 0.4488% (0.44 0.02 0.02) = 0.000% HG3 GLU- 18 - HA2 GLY 58 23.91 +/- 1.34 0.000% * 0.7141% (0.71 0.02 0.02) = 0.000% HB3 ASN 15 - HA2 GLY 58 23.21 +/- 1.82 0.000% * 0.3042% (0.30 0.02 0.02) = 0.000% HG3 MET 126 - HA2 GLY 58 53.87 +/-11.64 0.000% * 0.5373% (0.53 0.02 0.02) = 0.000% HG2 MET 126 - HA2 GLY 58 53.99 +/-11.56 0.000% * 0.1142% (0.11 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.773, support = 2.76, residual support = 19.7: * O HD2 PRO 59 - HA1 GLY 58 2.76 +/- 0.40 97.635% * 95.3065% (0.77 2.76 19.70) = 99.992% kept HB2 PRO 59 - HA1 GLY 58 5.65 +/- 0.18 1.550% * 0.2805% (0.31 0.02 19.70) = 0.005% HD3 PRO 52 - HA1 GLY 58 7.00 +/- 0.87 0.618% * 0.3073% (0.34 0.02 0.02) = 0.002% HB3 LYS+ 60 - HA1 GLY 58 8.67 +/- 0.35 0.140% * 0.7326% (0.82 0.02 0.02) = 0.001% HB2 PRO 104 - HA1 GLY 58 13.08 +/- 2.08 0.029% * 0.7458% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA1 GLY 58 11.80 +/- 0.54 0.024% * 0.5427% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA1 GLY 58 22.07 +/- 0.42 0.001% * 0.7408% (0.83 0.02 0.02) = 0.000% HB VAL 94 - HA1 GLY 58 22.59 +/- 0.78 0.000% * 0.7070% (0.79 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA1 GLY 58 22.14 +/- 1.13 0.001% * 0.3351% (0.38 0.02 0.02) = 0.000% HG2 PRO 112 - HA1 GLY 58 23.94 +/- 4.99 0.001% * 0.1352% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA1 GLY 58 39.86 +/- 9.99 0.000% * 0.1664% (0.19 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1470 (1.80, 2.79, 42.90 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LYS+ 63 - HA2 GLY 58 13.43 +/- 0.40 21.075% * 14.4923% (0.64 0.02 0.02) = 29.653% HG3 ARG+ 53 - HA2 GLY 58 12.60 +/- 1.20 33.375% * 8.7900% (0.39 0.02 0.02) = 28.483% HG3 LYS+ 63 - HA2 GLY 58 14.62 +/- 1.18 14.589% * 11.0755% (0.49 0.02 0.02) = 15.687% HB3 LYS+ 108 - HA2 GLY 58 17.26 +/- 4.07 8.395% * 14.4923% (0.64 0.02 0.02) = 11.812% HB2 GLU- 109 - HA2 GLY 58 17.34 +/- 4.24 8.705% * 8.2049% (0.36 0.02 0.02) = 6.935% HG3 LYS+ 108 - HA2 GLY 58 17.53 +/- 4.60 8.878% * 4.4730% (0.20 0.02 0.02) = 3.856% HG2 PRO 31 - HA2 GLY 58 20.57 +/- 1.39 1.639% * 11.6046% (0.52 0.02 0.02) = 1.846% HB3 GLU- 18 - HA2 GLY 58 21.82 +/- 1.37 1.145% * 4.9435% (0.22 0.02 0.02) = 0.550% HB2 ARG+ 84 - HA2 GLY 58 23.54 +/- 1.74 0.747% * 5.9580% (0.26 0.02 0.02) = 0.432% HG2 ARG+ 84 - HA2 GLY 58 24.85 +/- 1.77 0.546% * 5.4391% (0.24 0.02 0.02) = 0.289% HD3 LYS+ 72 - HA2 GLY 58 25.74 +/- 0.80 0.431% * 6.4974% (0.29 0.02 0.02) = 0.272% HD3 LYS+ 117 - HA2 GLY 58 32.70 +/- 7.33 0.476% * 4.0294% (0.18 0.02 0.02) = 0.186% Peak unassigned. Peak 1472 (8.30, 1.56, 42.51 ppm): 12 chemical-shift based assignments, quality = 0.934, support = 4.22, residual support = 28.2: * HN ALA 91 - HB3 LEU 90 3.58 +/- 0.24 93.807% * 98.5480% (0.93 4.22 28.19) = 99.990% kept HN ASN 89 - HB3 LEU 90 6.20 +/- 1.03 5.753% * 0.1593% (0.32 0.02 9.44) = 0.010% HN ASP- 28 - HB ILE 19 10.25 +/- 0.23 0.180% * 0.0902% (0.18 0.02 0.02) = 0.000% HN VAL 99 - HB ILE 19 10.46 +/- 0.59 0.174% * 0.0804% (0.16 0.02 0.02) = 0.000% HN ALA 91 - HB ILE 19 14.18 +/- 1.02 0.029% * 0.1243% (0.25 0.02 0.02) = 0.000% HN ASN 89 - HB ILE 19 14.26 +/- 1.75 0.033% * 0.0424% (0.08 0.02 0.02) = 0.000% HN ASP- 28 - HB3 LEU 90 20.07 +/- 1.36 0.004% * 0.3391% (0.68 0.02 0.02) = 0.000% HN ASN 76 - HB ILE 19 14.95 +/- 0.37 0.019% * 0.0384% (0.08 0.02 0.02) = 0.000% HN VAL 99 - HB3 LEU 90 24.04 +/- 1.07 0.001% * 0.3021% (0.60 0.02 0.02) = 0.000% HN ASN 76 - HB3 LEU 90 27.46 +/- 0.76 0.000% * 0.1442% (0.29 0.02 0.02) = 0.000% HN GLY 114 - HB ILE 19 39.19 +/- 5.51 0.000% * 0.0277% (0.06 0.02 0.02) = 0.000% HN GLY 114 - HB3 LEU 90 52.09 +/- 6.88 0.000% * 0.1040% (0.21 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1473 (4.30, 1.62, 42.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1474 (4.29, 1.56, 42.49 ppm): 30 chemical-shift based assignments, quality = 0.751, support = 2.96, residual support = 28.2: * O HA LEU 90 - HB3 LEU 90 2.62 +/- 0.22 98.571% * 91.5364% (0.75 2.96 28.23) = 99.998% kept HA ARG+ 84 - HB ILE 19 6.08 +/- 0.73 0.869% * 0.1262% (0.15 0.02 0.02) = 0.001% HA ILE 29 - HB ILE 19 7.52 +/- 0.14 0.194% * 0.1262% (0.15 0.02 0.02) = 0.000% HA VAL 94 - HB ILE 19 7.87 +/- 0.35 0.147% * 0.1364% (0.17 0.02 0.02) = 0.000% HA VAL 94 - HB3 LEU 90 10.23 +/- 0.80 0.035% * 0.4068% (0.49 0.02 0.02) = 0.000% HA ALA 93 - HB3 LEU 90 9.56 +/- 0.66 0.051% * 0.2386% (0.29 0.02 0.02) = 0.000% HA SER 85 - HB3 LEU 90 10.38 +/- 0.77 0.032% * 0.3763% (0.46 0.02 0.02) = 0.000% HA ASP- 36 - HB ILE 19 10.98 +/- 0.29 0.020% * 0.2453% (0.30 0.02 0.02) = 0.000% HA SER 85 - HB ILE 19 10.07 +/- 0.80 0.037% * 0.1262% (0.15 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LEU 90 13.04 +/- 0.88 0.008% * 0.3763% (0.46 0.02 0.02) = 0.000% HA PRO 52 - HB ILE 19 12.11 +/- 0.54 0.011% * 0.1262% (0.15 0.02 0.02) = 0.000% HA LEU 90 - HB ILE 19 14.14 +/- 0.87 0.005% * 0.2077% (0.25 0.02 0.02) = 0.000% HA ALA 93 - HB ILE 19 12.06 +/- 0.30 0.011% * 0.0800% (0.10 0.02 0.02) = 0.000% HA ASP- 36 - HB3 LEU 90 19.11 +/- 0.93 0.001% * 0.7314% (0.89 0.02 0.02) = 0.000% HA ILE 29 - HB3 LEU 90 19.53 +/- 1.29 0.001% * 0.3763% (0.46 0.02 0.02) = 0.000% HA GLU- 75 - HB ILE 19 13.83 +/- 0.33 0.005% * 0.0400% (0.05 0.02 0.02) = 0.000% HA GLU- 56 - HB ILE 19 18.25 +/- 1.83 0.001% * 0.0721% (0.09 0.02 0.02) = 0.000% HA PRO 52 - HB3 LEU 90 23.60 +/- 1.53 0.000% * 0.3763% (0.46 0.02 0.02) = 0.000% HA GLU- 64 - HB ILE 19 18.78 +/- 0.51 0.001% * 0.0454% (0.06 0.02 0.02) = 0.000% HA THR 106 - HB ILE 19 28.89 +/- 1.68 0.000% * 0.2570% (0.31 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LEU 90 27.19 +/- 0.81 0.000% * 0.1193% (0.14 0.02 0.02) = 0.000% HA GLU- 56 - HB3 LEU 90 31.17 +/- 2.28 0.000% * 0.2150% (0.26 0.02 0.02) = 0.000% HA THR 106 - HB3 LEU 90 44.04 +/- 1.89 0.000% * 0.7663% (0.93 0.02 0.02) = 0.000% HA GLU- 64 - HB3 LEU 90 34.63 +/- 0.94 0.000% * 0.1354% (0.16 0.02 0.02) = 0.000% HA CYS 121 - HB ILE 19 51.72 +/-11.35 0.000% * 0.2588% (0.31 0.02 0.02) = 0.000% HB3 CYS 121 - HB ILE 19 51.78 +/-11.20 0.000% * 0.2453% (0.30 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 LEU 90 63.03 +/-13.08 0.000% * 0.7314% (0.89 0.02 0.02) = 0.000% HA CYS 121 - HB3 LEU 90 63.17 +/-13.06 0.000% * 0.7714% (0.94 0.02 0.02) = 0.000% HA VAL 122 - HB ILE 19 53.32 +/-12.93 0.000% * 0.1883% (0.23 0.02 0.02) = 0.000% HA VAL 122 - HB3 LEU 90 64.78 +/-14.40 0.000% * 0.5614% (0.68 0.02 0.02) = 0.000% Distance limit 4.11 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) HE3 LYS+ 117 - HE3 LYS+ 117 (0.83) 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) HE3 LYS+ 55 - HE3 LYS+ 55 (0.23) Peak 1488 (2.90, 1.57, 42.39 ppm): 10 chemical-shift based assignments, quality = 0.223, support = 0.012, residual support = 0.012: HB2 HIS+ 98 - HB ILE 19 12.08 +/- 0.71 66.939% * 9.4356% (0.37 0.02 0.02) = 60.044% kept HE3 LYS+ 81 - HB ILE 19 14.57 +/- 0.66 22.922% * 12.9940% (0.51 0.02 0.02) = 28.314% HB3 ASN 57 - HB ILE 19 19.36 +/- 1.61 4.374% * 13.9516% (0.55 0.02 0.02) = 5.801% HE3 LYS+ 81 - HB3 LEU 90 21.34 +/- 1.27 2.372% * 16.6827% (0.66 0.02 0.02) = 3.761% HB2 HIS+ 98 - HB3 LEU 90 24.41 +/- 0.97 0.993% * 12.1141% (0.48 0.02 0.02) = 1.144% T HE3 LYS+ 60 - HB ILE 19 21.77 +/- 1.25 2.115% * 3.0786% (0.12 0.02 0.02) = 0.619% HB3 ASN 57 - HB3 LEU 90 33.60 +/- 2.06 0.155% * 17.9122% (0.70 0.02 0.02) = 0.264% T HE3 LYS+ 60 - HB3 LEU 90 37.55 +/- 1.63 0.077% * 3.9526% (0.16 0.02 0.02) = 0.029% HB2 CYS 121 - HB ILE 19 51.19 +/-11.17 0.040% * 4.3253% (0.17 0.02 0.02) = 0.016% HB2 CYS 121 - HB3 LEU 90 62.44 +/-13.04 0.014% * 5.5532% (0.22 0.02 0.02) = 0.007% Distance limit 3.88 A violated in 20 structures by 8.19 A, eliminated. Peak unassigned. Peak 1499 (1.82, 3.12, 42.45 ppm): 27 chemical-shift based assignments, quality = 0.844, support = 0.975, residual support = 4.22: O T HD3 LYS+ 117 - HE3 LYS+ 117 2.63 +/- 0.32 43.119% * 75.2764% (0.87 1.00 4.32) = 97.525% kept O T HG3 LYS+ 108 - HE3 LYS+ 108 2.97 +/- 0.55 28.081% * 1.6475% (0.95 0.02 12.14) = 1.390% * O T HD3 LYS+ 72 - HE3 LYS+ 72 2.89 +/- 0.15 24.025% * 1.4152% (0.81 0.02 31.73) = 1.022% HB3 LYS+ 108 - HE3 LYS+ 108 4.20 +/- 0.62 4.638% * 0.4145% (0.24 0.02 12.14) = 0.058% HB2 GLU- 109 - HE3 LYS+ 108 7.77 +/- 1.41 0.122% * 1.3884% (0.80 0.02 9.46) = 0.005% HB3 LYS+ 60 - HE3 LYS+ 108 16.71 +/- 5.36 0.010% * 0.2565% (0.15 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 108 19.48 +/- 4.16 0.001% * 1.2703% (0.73 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HE3 LYS+ 117 25.95 +/- 5.41 0.001% * 1.4955% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 72 15.31 +/- 0.75 0.001% * 0.6303% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE3 LYS+ 108 19.99 +/- 4.46 0.001% * 0.4145% (0.24 0.02 0.02) = 0.000% T HD3 LYS+ 117 - HE3 LYS+ 108 25.10 +/- 4.57 0.000% * 1.6585% (0.95 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 117 23.65 +/- 4.53 0.000% * 1.2603% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 108 22.35 +/- 3.11 0.000% * 0.6834% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 117 25.15 +/- 5.28 0.000% * 0.3762% (0.22 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 72 22.65 +/- 0.67 0.000% * 1.1717% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE3 LYS+ 72 22.66 +/- 1.56 0.000% * 0.3823% (0.22 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HE3 LYS+ 108 34.45 +/- 4.74 0.000% * 1.5344% (0.88 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 117 35.80 +/- 7.88 0.000% * 1.1531% (0.66 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HE3 LYS+ 117 51.43 +/-13.06 0.000% * 1.3929% (0.80 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 72 37.07 +/- 4.98 0.000% * 1.2806% (0.74 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HE3 LYS+ 72 35.21 +/- 3.55 0.000% * 1.5196% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 117 39.98 +/-10.21 0.000% * 0.6203% (0.36 0.02 0.02) = 0.000% T HD3 LYS+ 117 - HE3 LYS+ 72 51.65 +/-12.48 0.000% * 1.5297% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE3 LYS+ 72 26.49 +/- 1.58 0.000% * 0.2366% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE3 LYS+ 117 37.21 +/- 8.71 0.000% * 0.3762% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE3 LYS+ 117 33.37 +/- 7.48 0.000% * 0.2328% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 72 35.28 +/- 3.78 0.000% * 0.3823% (0.22 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.65 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 = 0.59, support = 0.015, residual support = 1.07: HB3 LYS+ 63 - HE3 LYS+ 60 7.17 +/- 1.98 66.192% * 14.6800% (0.79 0.02 1.43) = 74.834% kept HG3 LYS+ 63 - HE3 LYS+ 60 8.74 +/- 1.85 23.415% * 9.2261% (0.50 0.02 1.43) = 16.637% HB3 LYS+ 108 - HE3 LYS+ 60 15.27 +/- 4.82 3.995% * 14.6800% (0.79 0.02 0.02) = 4.517% HG3 LYS+ 108 - HE3 LYS+ 60 15.84 +/- 5.36 3.964% * 6.8197% (0.37 0.02 0.02) = 2.082% HB2 GLU- 109 - HE3 LYS+ 60 16.24 +/- 4.71 2.038% * 11.0457% (0.59 0.02 0.02) = 1.734% HG3 ARG+ 53 - HE3 LYS+ 60 20.95 +/- 1.54 0.185% * 6.8197% (0.37 0.02 0.02) = 0.097% HG2 PRO 31 - HE3 LYS+ 60 26.69 +/- 1.36 0.036% * 9.8403% (0.53 0.02 0.02) = 0.027% HD3 LYS+ 72 - HE3 LYS+ 60 26.34 +/- 1.95 0.031% * 9.2261% (0.50 0.02 0.02) = 0.022% HD3 LYS+ 117 - HE3 LYS+ 60 32.41 +/- 6.76 0.041% * 6.2536% (0.34 0.02 0.02) = 0.020% HB2 ARG+ 84 - HE3 LYS+ 60 26.57 +/- 1.91 0.034% * 4.2293% (0.23 0.02 0.02) = 0.011% HB3 GLU- 18 - HE3 LYS+ 60 26.07 +/- 1.40 0.037% * 3.3866% (0.18 0.02 0.02) = 0.010% HG2 ARG+ 84 - HE3 LYS+ 60 27.28 +/- 2.18 0.031% * 3.7930% (0.20 0.02 0.02) = 0.009% Distance limit 5.14 A violated in 18 structures by 2.31 A, eliminated. Peak unassigned. Peak 1503 (1.56, 2.90, 42.39 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 1.0, residual support = 53.4: * O T HD3 LYS+ 60 - HE3 LYS+ 60 2.40 +/- 0.13 99.989% * 87.3433% (0.49 1.00 53.40) = 100.000% kept QG2 THR 24 - HE3 LYS+ 60 12.82 +/- 1.56 0.007% * 1.0690% (0.30 0.02 0.02) = 0.000% QB ALA 42 - HE3 LYS+ 60 14.72 +/- 1.48 0.002% * 1.5806% (0.44 0.02 0.02) = 0.000% HG12 ILE 29 - HE3 LYS+ 60 18.10 +/- 1.05 0.001% * 1.5806% (0.44 0.02 0.02) = 0.000% HG13 ILE 29 - HE3 LYS+ 60 17.98 +/- 1.24 0.001% * 1.2798% (0.36 0.02 0.02) = 0.000% T HB ILE 19 - HE3 LYS+ 60 21.77 +/- 1.25 0.000% * 1.6672% (0.46 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 60 22.47 +/- 1.21 0.000% * 1.7009% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE3 LYS+ 60 22.83 +/- 1.46 0.000% * 0.5440% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 81 - HE3 LYS+ 60 28.27 +/- 1.86 0.000% * 1.7625% (0.49 0.02 0.02) = 0.000% T HB3 LEU 90 - HE3 LYS+ 60 37.55 +/- 1.63 0.000% * 1.4721% (0.41 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.56, 1.55, 42.48 ppm): 2 diagonal assignments: * HB3 LEU 90 - HB3 LEU 90 (0.98) kept HB ILE 19 - HB ILE 19 (0.18) Peak 1508 (1.49, 3.13, 42.43 ppm): 24 chemical-shift based assignments, quality = 0.202, support = 1.06, residual support = 18.5: * O T HG3 LYS+ 72 - HE3 LYS+ 72 2.83 +/- 0.56 49.348% * 43.9396% (0.35 1.82 31.73) = 58.167% kept O HD3 LYS+ 108 - HE3 LYS+ 108 2.93 +/- 0.16 38.025% * 40.7399% (0.59 1.00 12.14) = 41.556% HB2 LYS+ 72 - HE3 LYS+ 72 4.07 +/- 0.63 8.479% * 0.6253% (0.45 0.02 31.73) = 0.142% QB ALA 70 - HE3 LYS+ 72 5.24 +/- 1.39 4.138% * 1.2153% (0.87 0.02 2.97) = 0.135% HB3 LEU 67 - HE3 LYS+ 72 12.42 +/- 0.61 0.008% * 0.5282% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 72 17.76 +/- 1.17 0.001% * 1.1859% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 117 25.07 +/- 5.22 0.000% * 0.7692% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 108 25.54 +/- 3.95 0.000% * 1.2401% (0.89 0.02 0.02) = 0.000% HG13 ILE 48 - HE3 LYS+ 108 22.54 +/- 4.50 0.001% * 0.2353% (0.17 0.02 0.02) = 0.000% HG3 PRO 52 - HE3 LYS+ 108 26.68 +/- 4.77 0.000% * 0.4582% (0.33 0.02 0.02) = 0.000% QB ALA 70 - HE3 LYS+ 108 29.56 +/- 3.79 0.000% * 1.2708% (0.91 0.02 0.02) = 0.000% HG3 PRO 52 - HE3 LYS+ 72 24.01 +/- 1.03 0.000% * 0.4382% (0.32 0.02 0.02) = 0.000% HG13 ILE 48 - HE3 LYS+ 72 22.34 +/- 0.82 0.000% * 0.2250% (0.16 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 108 28.00 +/- 3.43 0.000% * 0.5523% (0.40 0.02 0.02) = 0.000% QB ALA 70 - HE3 LYS+ 117 42.84 +/-10.26 0.000% * 1.1996% (0.86 0.02 0.02) = 0.000% HG3 PRO 52 - HE3 LYS+ 117 39.68 +/- 9.11 0.000% * 0.4326% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 117 41.16 +/- 9.11 0.000% * 1.1706% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 108 33.61 +/- 4.56 0.000% * 0.6539% (0.47 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 108 33.57 +/- 4.53 0.000% * 0.5042% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 117 50.13 +/-12.82 0.000% * 0.6173% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 72 35.89 +/- 3.64 0.000% * 0.7792% (0.56 0.02 0.02) = 0.000% HG13 ILE 48 - HE3 LYS+ 117 37.65 +/- 7.90 0.000% * 0.2221% (0.16 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 117 44.07 +/-10.32 0.000% * 0.5213% (0.37 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 117 50.64 +/-12.65 0.000% * 0.4759% (0.34 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1510 (1.36, 2.90, 42.39 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 THR 39 - HE3 LYS+ 60 18.41 +/- 1.47 32.833% * 9.0877% (0.23 0.02 0.02) = 30.506% HG13 ILE 68 - HE3 LYS+ 60 17.64 +/- 1.38 41.794% * 5.7624% (0.14 0.02 0.02) = 24.624% HB3 LYS+ 20 - HE3 LYS+ 60 23.87 +/- 1.10 6.536% * 18.0178% (0.45 0.02 0.02) = 12.040% QB ALA 11 - HE3 LYS+ 60 24.81 +/- 2.17 6.212% * 17.6611% (0.44 0.02 0.02) = 11.217% HB3 LEU 17 - HE3 LYS+ 60 24.57 +/- 1.24 5.632% * 18.6286% (0.47 0.02 0.02) = 10.726% T HG3 LYS+ 81 - HE3 LYS+ 60 27.10 +/- 2.06 3.234% * 18.0178% (0.45 0.02 0.02) = 5.958% HG2 LYS+ 78 - HE3 LYS+ 60 26.18 +/- 1.53 3.760% * 12.8246% (0.32 0.02 0.02) = 4.930% Peak unassigned. Peak 1513 (8.97, 1.57, 42.16 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 6.13, residual support = 122.8: * O HN ILE 19 - HB ILE 19 2.74 +/- 0.26 95.140% * 98.7818% (0.92 6.13 122.83) = 99.990% kept HN MET 97 - HB ILE 19 6.12 +/- 0.76 1.615% * 0.3221% (0.92 0.02 2.24) = 0.006% HN PHE 21 - HB ILE 19 5.35 +/- 0.25 2.202% * 0.0758% (0.22 0.02 4.05) = 0.002% HN LEU 17 - HB ILE 19 6.49 +/- 0.36 0.585% * 0.2726% (0.78 0.02 20.79) = 0.002% HN THR 96 - HB ILE 19 7.97 +/- 0.69 0.251% * 0.1051% (0.30 0.02 0.02) = 0.000% HN ARG+ 22 - HB ILE 19 8.14 +/- 0.39 0.182% * 0.1278% (0.37 0.02 0.02) = 0.000% HN LEU 17 - HB3 LEU 90 13.06 +/- 1.22 0.011% * 0.0701% (0.20 0.02 0.02) = 0.000% HN ILE 19 - HB3 LEU 90 13.60 +/- 0.95 0.008% * 0.0828% (0.24 0.02 0.02) = 0.000% HN MET 97 - HB3 LEU 90 18.24 +/- 0.93 0.001% * 0.0828% (0.24 0.02 0.02) = 0.000% HN THR 96 - HB3 LEU 90 15.95 +/- 0.78 0.003% * 0.0270% (0.08 0.02 0.02) = 0.000% HN PHE 21 - HB3 LEU 90 17.86 +/- 1.15 0.002% * 0.0195% (0.06 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 LEU 90 20.93 +/- 1.05 0.001% * 0.0328% (0.09 0.02 0.02) = 0.000% Distance limit 4.88 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 = 0.775, support = 0.628, residual support = 29.0: * QE PHE 34 - HB ILE 19 3.28 +/- 0.49 68.518% * 86.7510% (0.78 0.63 29.22) = 99.225% kept QD PHE 34 - HB ILE 19 3.96 +/- 0.39 24.132% * 1.1673% (0.33 0.02 29.22) = 0.470% HZ PHE 34 - HB ILE 19 5.00 +/- 0.67 6.322% * 2.7402% (0.78 0.02 29.22) = 0.289% HN ARG+ 84 - HB ILE 19 7.27 +/- 0.69 0.774% * 0.8533% (0.24 0.02 0.02) = 0.011% HN VAL 47 - HB ILE 19 8.99 +/- 0.45 0.204% * 0.9515% (0.27 0.02 0.02) = 0.003% HZ2 TRP 51 - HB ILE 19 13.55 +/- 0.43 0.018% * 2.7402% (0.78 0.02 0.02) = 0.001% QE PHE 34 - HB3 LEU 90 16.16 +/- 1.08 0.007% * 0.8046% (0.23 0.02 0.02) = 0.000% HE22 GLN 102 - HB ILE 19 18.06 +/- 0.98 0.003% * 1.1673% (0.33 0.02 0.02) = 0.000% QD PHE 34 - HB3 LEU 90 15.48 +/- 0.98 0.009% * 0.3427% (0.10 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 LEU 90 15.26 +/- 0.77 0.009% * 0.2505% (0.07 0.02 0.02) = 0.000% HZ PHE 34 - HB3 LEU 90 19.12 +/- 1.29 0.002% * 0.8046% (0.23 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 LEU 90 27.98 +/- 1.18 0.000% * 0.8046% (0.23 0.02 0.02) = 0.000% HN VAL 47 - HB3 LEU 90 24.80 +/- 1.06 0.000% * 0.2794% (0.08 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LEU 90 32.73 +/- 1.31 0.000% * 0.3427% (0.10 0.02 0.02) = 0.000% Distance limit 4.53 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 = 0.879, support = 0.0189, residual support = 37.1: HA GLU- 18 - HB ILE 19 6.20 +/- 0.19 90.687% * 25.0147% (0.93 0.02 39.33) = 94.284% kept HA GLU- 18 - HB3 LEU 90 10.07 +/- 0.95 6.066% * 11.1909% (0.42 0.02 0.02) = 2.822% HA LEU 23 - HB ILE 19 11.98 +/- 0.41 1.843% * 19.1169% (0.71 0.02 0.02) = 1.464% HB THR 39 - HB ILE 19 12.52 +/- 0.30 1.363% * 24.9591% (0.93 0.02 0.02) = 1.413% HB THR 39 - HB3 LEU 90 25.14 +/- 0.86 0.021% * 11.1660% (0.42 0.02 0.02) = 0.010% HA LEU 23 - HB3 LEU 90 25.39 +/- 1.18 0.020% * 8.5524% (0.32 0.02 0.02) = 0.007% Distance limit 5.24 A violated in 20 structures by 0.96 A, eliminated. Peak unassigned. Peak 1658 (1.68, 3.06, 42.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1659 (1.68, 2.97, 42.26 ppm): 27 chemical-shift based assignments, quality = 0.591, support = 1.0, residual support = 17.5: O HD3 LYS+ 55 - HE3 LYS+ 55 2.41 +/- 0.12 99.898% * 65.3255% (0.59 1.00 17.49) = 99.998% kept HG2 PRO 52 - HE3 LYS+ 55 8.45 +/- 1.25 0.089% * 0.9424% (0.43 0.02 1.50) = 0.001% HB ILE 100 - HE3 LYS+ 55 14.08 +/- 3.39 0.008% * 1.0579% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 66 - HE3 LYS+ 55 15.84 +/- 2.74 0.002% * 1.0007% (0.45 0.02 0.02) = 0.000% HB3 MET 97 - HE3 LYS+ 55 17.74 +/- 2.11 0.001% * 1.2168% (0.55 0.02 0.02) = 0.000% HG13 ILE 19 - HE3 LYS+ 55 19.75 +/- 1.22 0.000% * 1.1665% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 55 - HE3 LYS+ 113 26.73 +/- 5.93 0.000% * 1.7914% (0.81 0.02 0.02) = 0.000% T HB3 MET 126 - HE2 LYS+ 117 25.36 +/- 3.07 0.000% * 1.5407% (0.70 0.02 0.02) = 0.000% HB ILE 100 - HE3 LYS+ 113 32.17 +/- 7.22 0.000% * 1.4505% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 66 - HE3 LYS+ 113 32.88 +/- 7.10 0.000% * 1.3721% (0.62 0.02 0.02) = 0.000% HG2 PRO 52 - HE3 LYS+ 113 30.80 +/- 6.20 0.000% * 1.2922% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 81 - HE3 LYS+ 55 27.48 +/- 1.41 0.000% * 1.4280% (0.65 0.02 0.02) = 0.000% HB3 MET 97 - HE3 LYS+ 113 37.88 +/- 7.18 0.000% * 1.6685% (0.75 0.02 0.02) = 0.000% HD3 LYS+ 55 - HE2 LYS+ 117 34.80 +/- 7.80 0.000% * 1.5407% (0.70 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE3 LYS+ 55 26.29 +/- 1.48 0.000% * 0.7091% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 66 - HE2 LYS+ 117 41.09 +/-10.40 0.000% * 1.1800% (0.53 0.02 0.02) = 0.000% HB ILE 100 - HE2 LYS+ 117 40.39 +/-10.35 0.000% * 1.2474% (0.56 0.02 0.02) = 0.000% HG2 PRO 52 - HE2 LYS+ 117 38.50 +/- 8.88 0.000% * 1.1113% (0.50 0.02 0.02) = 0.000% T HB3 MET 126 - HE3 LYS+ 113 35.81 +/- 3.69 0.000% * 1.7914% (0.81 0.02 0.02) = 0.000% T HB3 MET 126 - HE3 LYS+ 55 53.77 +/-11.75 0.000% * 1.3065% (0.59 0.02 0.02) = 0.000% HG13 ILE 19 - HE3 LYS+ 113 39.49 +/- 6.25 0.000% * 1.5995% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 81 - HE3 LYS+ 113 44.70 +/- 7.00 0.000% * 1.9580% (0.89 0.02 0.02) = 0.000% HB3 MET 97 - HE2 LYS+ 117 45.79 +/- 9.99 0.000% * 1.4349% (0.65 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE3 LYS+ 113 44.94 +/- 6.90 0.000% * 0.9723% (0.44 0.02 0.02) = 0.000% HG13 ILE 19 - HE2 LYS+ 117 47.08 +/- 9.25 0.000% * 1.3756% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 81 - HE2 LYS+ 117 52.15 +/- 9.84 0.000% * 1.6839% (0.76 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE2 LYS+ 117 52.36 +/- 9.74 0.000% * 0.8362% (0.38 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1660 (1.40, 3.29, 42.22 ppm): 11 chemical-shift based assignments, quality = 0.674, support = 0.0141, residual support = 0.0141: HD3 LYS+ 20 - HD3 ARG+ 22 6.81 +/- 1.67 67.969% * 14.6230% (0.96 0.02 0.02) = 70.569% kept HG13 ILE 100 - HD3 ARG+ 22 9.10 +/- 1.10 20.143% * 14.3334% (0.94 0.02 0.02) = 20.500% HG LEU 67 - HD3 ARG+ 22 10.81 +/- 1.04 4.410% * 13.9873% (0.91 0.02 0.02) = 4.379% HG13 ILE 68 - HD3 ARG+ 22 10.65 +/- 0.57 5.510% * 9.1903% (0.60 0.02 0.02) = 3.595% QB ALA 93 - HD3 ARG+ 22 15.57 +/- 1.28 0.454% * 14.3334% (0.94 0.02 0.02) = 0.462% HD3 LYS+ 44 - HD3 ARG+ 22 16.10 +/- 1.23 0.442% * 5.1686% (0.34 0.02 0.02) = 0.162% QG2 THR 38 - HD3 ARG+ 22 15.48 +/- 0.80 0.489% * 2.9986% (0.20 0.02 0.02) = 0.104% QG2 THR 39 - HD3 ARG+ 22 18.66 +/- 0.73 0.161% * 6.2293% (0.41 0.02 0.02) = 0.071% QB ALA 37 - HD3 ARG+ 22 20.97 +/- 0.92 0.079% * 11.5798% (0.76 0.02 0.02) = 0.065% QB ALA 91 - HD3 ARG+ 22 17.80 +/- 1.43 0.203% * 3.7782% (0.25 0.02 0.02) = 0.054% HG2 LYS+ 78 - HD3 ARG+ 22 19.13 +/- 1.17 0.140% * 3.7782% (0.25 0.02 0.02) = 0.038% Distance limit 5.37 A violated in 17 structures by 1.64 A, eliminated. Peak unassigned. Peak 1661 (1.41, 3.06, 42.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1665 (1.04, 2.62, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.256, support = 1.98, residual support = 33.9: * O T HG3 LYS+ 20 - HE3 LYS+ 20 3.47 +/- 0.18 100.000% *100.0000% (0.26 1.98 33.93) = 100.000% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1666 (0.94, 2.97, 42.26 ppm): Eliminated by volume filter. No tentative assignment possible. 30 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG1 VAL 105 - HE3 LYS+ 55 11.63 +/- 3.34 18.348% * 3.1699% (0.40 0.02 0.02) = 21.609% HG3 LYS+ 110 - HE3 LYS+ 113 12.12 +/- 2.19 13.432% * 3.9986% (0.51 0.02 0.02) = 19.954% QG2 VAL 105 - HE3 LYS+ 55 12.28 +/- 3.49 14.130% * 3.1418% (0.40 0.02 0.02) = 16.494% QG2 VAL 99 - HE3 LYS+ 55 10.21 +/- 1.90 28.435% * 0.9784% (0.12 0.02 0.02) = 10.336% QG2 VAL 105 - HE3 LYS+ 113 17.61 +/- 3.71 3.641% * 5.1859% (0.66 0.02 0.02) = 7.015% QG2 ILE 29 - HE3 LYS+ 55 12.18 +/- 0.85 7.560% * 2.1774% (0.28 0.02 0.02) = 6.116% QG1 VAL 105 - HE3 LYS+ 113 18.81 +/- 3.97 2.214% * 5.2322% (0.67 0.02 0.02) = 4.303% QD1 LEU 17 - HE3 LYS+ 55 14.09 +/- 1.10 3.060% * 3.1628% (0.40 0.02 0.02) = 3.596% QG2 VAL 62 - HE3 LYS+ 55 14.25 +/- 1.59 3.100% * 2.6477% (0.34 0.02 0.02) = 3.050% QG2 VAL 105 - HE2 LYS+ 117 25.17 +/- 6.42 1.059% * 4.3919% (0.56 0.02 0.02) = 1.728% QG2 VAL 73 - HE3 LYS+ 113 31.10 +/- 7.74 0.875% * 3.7994% (0.48 0.02 0.02) = 1.235% QG1 VAL 105 - HE2 LYS+ 117 26.09 +/- 7.11 0.623% * 4.4311% (0.56 0.02 0.02) = 1.025% HG12 ILE 68 - HE3 LYS+ 55 18.30 +/- 2.87 0.777% * 2.6477% (0.34 0.02 0.02) = 0.764% QG2 VAL 73 - HE3 LYS+ 55 17.87 +/- 2.46 0.878% * 2.3018% (0.29 0.02 0.02) = 0.751% HG3 LYS+ 110 - HE2 LYS+ 117 21.85 +/- 3.27 0.404% * 3.3864% (0.43 0.02 0.02) = 0.509% HG3 LYS+ 110 - HE3 LYS+ 55 21.84 +/- 5.22 0.386% * 2.4225% (0.31 0.02 0.02) = 0.347% QG2 VAL 80 - HE3 LYS+ 55 19.29 +/- 1.12 0.434% * 2.0506% (0.26 0.02 0.02) = 0.331% HG12 ILE 68 - HE3 LYS+ 113 35.73 +/- 8.21 0.108% * 4.3703% (0.56 0.02 0.02) = 0.176% QG2 VAL 62 - HE3 LYS+ 113 26.22 +/- 4.26 0.092% * 4.3703% (0.56 0.02 0.02) = 0.150% QG2 VAL 73 - HE2 LYS+ 117 37.84 +/-10.17 0.080% * 3.2176% (0.41 0.02 0.02) = 0.095% QG2 VAL 62 - HE2 LYS+ 117 32.82 +/- 7.12 0.069% * 3.7012% (0.47 0.02 0.02) = 0.094% QG2 ILE 29 - HE3 LYS+ 113 29.35 +/- 4.84 0.052% * 3.5940% (0.46 0.02 0.02) = 0.070% QD1 LEU 17 - HE3 LYS+ 113 31.70 +/- 5.43 0.034% * 5.2206% (0.67 0.02 0.02) = 0.066% QG2 VAL 99 - HE3 LYS+ 113 27.83 +/- 5.26 0.080% * 1.6149% (0.21 0.02 0.02) = 0.048% QG2 ILE 29 - HE2 LYS+ 117 35.59 +/- 7.20 0.030% * 3.0437% (0.39 0.02 0.02) = 0.034% QD1 LEU 17 - HE2 LYS+ 117 37.89 +/- 7.81 0.019% * 4.4212% (0.56 0.02 0.02) = 0.031% QG2 VAL 80 - HE3 LYS+ 113 34.03 +/- 5.44 0.019% * 3.3847% (0.43 0.02 0.02) = 0.023% HG12 ILE 68 - HE2 LYS+ 117 43.94 +/-11.11 0.014% * 3.7012% (0.47 0.02 0.02) = 0.020% QG2 VAL 99 - HE2 LYS+ 117 34.52 +/- 7.76 0.037% * 1.3676% (0.17 0.02 0.02) = 0.019% QG2 VAL 80 - HE2 LYS+ 117 40.33 +/- 7.93 0.010% * 2.8665% (0.37 0.02 0.02) = 0.011% 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): Eliminated by volume filter. No tentative assignment possible. 27 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 ILE 101 - HE3 LYS+ 55 7.91 +/- 2.06 51.576% * 2.9370% (0.47 0.02 0.02) = 42.962% QG2 ILE 48 - HE3 LYS+ 55 9.41 +/- 2.18 33.862% * 3.7269% (0.59 0.02 0.02) = 35.793% QG2 VAL 65 - HE3 LYS+ 55 9.74 +/- 1.51 10.301% * 5.5576% (0.88 0.02 0.02) = 16.236% QD1 ILE 68 - HE3 LYS+ 55 14.51 +/- 2.73 1.180% * 5.6072% (0.89 0.02 0.02) = 1.876% QG1 VAL 40 - HE3 LYS+ 55 16.53 +/- 1.62 0.453% * 5.5947% (0.89 0.02 0.02) = 0.719% HG3 LYS+ 44 - HE3 LYS+ 55 16.94 +/- 1.60 0.365% * 4.6835% (0.75 0.02 0.02) = 0.484% HG3 LYS+ 66 - HE3 LYS+ 55 17.12 +/- 2.62 0.348% * 4.6835% (0.75 0.02 0.02) = 0.463% QD1 ILE 68 - HE3 LYS+ 113 29.21 +/- 7.05 0.269% * 4.7401% (0.75 0.02 0.02) = 0.361% QG2 THR 96 - HE3 LYS+ 55 15.92 +/- 2.50 0.809% * 1.3982% (0.22 0.02 0.02) = 0.321% HG LEU 74 - HE3 LYS+ 55 20.35 +/- 2.19 0.140% * 4.0716% (0.65 0.02 0.02) = 0.162% QG2 ILE 101 - HE3 LYS+ 113 22.18 +/- 4.13 0.192% * 2.4828% (0.40 0.02 0.02) = 0.135% QG2 ILE 48 - HE3 LYS+ 113 22.86 +/- 3.74 0.129% * 3.1506% (0.50 0.02 0.02) = 0.115% QG2 VAL 65 - HE3 LYS+ 113 25.56 +/- 4.45 0.064% * 4.6982% (0.75 0.02 0.02) = 0.085% QG2 ILE 48 - HE2 LYS+ 117 29.54 +/- 5.99 0.051% * 2.8635% (0.46 0.02 0.02) = 0.042% QG1 VAL 40 - HE3 LYS+ 113 30.87 +/- 5.77 0.030% * 4.7296% (0.75 0.02 0.02) = 0.040% QG2 ILE 101 - HE2 LYS+ 117 29.17 +/- 6.82 0.055% * 2.2565% (0.36 0.02 0.02) = 0.035% HG3 LYS+ 66 - HE3 LYS+ 113 32.93 +/- 6.86 0.030% * 3.9593% (0.63 0.02 0.02) = 0.033% QD1 ILE 68 - HE2 LYS+ 117 36.10 +/- 9.33 0.025% * 4.3081% (0.69 0.02 0.02) = 0.030% QG2 VAL 65 - HE2 LYS+ 117 32.42 +/- 7.24 0.024% * 4.2700% (0.68 0.02 0.02) = 0.029% HG LEU 74 - HE3 LYS+ 113 38.30 +/- 8.22 0.024% * 3.4420% (0.55 0.02 0.02) = 0.023% QG1 VAL 40 - HE2 LYS+ 117 37.53 +/- 8.49 0.011% * 4.2985% (0.68 0.02 0.02) = 0.013% HG3 LYS+ 44 - HE3 LYS+ 113 34.16 +/- 5.64 0.010% * 3.9593% (0.63 0.02 0.02) = 0.012% HG3 LYS+ 66 - HE2 LYS+ 117 41.10 +/-10.45 0.011% * 3.5984% (0.57 0.02 0.02) = 0.011% QG2 THR 96 - HE3 LYS+ 113 33.11 +/- 6.97 0.027% * 1.1820% (0.19 0.02 0.02) = 0.009% HG3 LYS+ 44 - HE2 LYS+ 117 42.15 +/- 9.11 0.005% * 3.5984% (0.57 0.02 0.02) = 0.005% HG LEU 74 - HE2 LYS+ 117 46.42 +/-10.92 0.003% * 3.1283% (0.50 0.02 0.02) = 0.003% QG2 THR 96 - HE2 LYS+ 117 39.60 +/- 9.16 0.007% * 1.0742% (0.17 0.02 0.02) = 0.002% Peak unassigned. Peak 1670 (0.69, 2.62, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.121, support = 0.159, residual support = 1.5: * QG2 THR 96 - HE3 LYS+ 20 3.53 +/- 0.89 58.141% * 37.8403% (0.22 0.28 2.69) = 55.776% kept QG2 VAL 94 - HE3 LYS+ 20 3.75 +/- 0.92 41.423% * 42.0831% (0.23 0.30 2.10) = 44.193% T QD1 ILE 19 - HE3 LYS+ 20 8.83 +/- 0.57 0.250% * 2.9798% (0.24 0.02 28.72) = 0.019% HG12 ILE 19 - HE3 LYS+ 20 10.11 +/- 0.75 0.127% * 2.6605% (0.22 0.02 28.72) = 0.009% QG2 ILE 68 - HE3 LYS+ 20 11.65 +/- 0.88 0.031% * 2.7752% (0.23 0.02 0.02) = 0.002% QG1 VAL 65 - HE3 LYS+ 20 15.19 +/- 0.81 0.007% * 3.1430% (0.26 0.02 0.02) = 0.001% HG LEU 74 - HE3 LYS+ 20 13.53 +/- 0.93 0.013% * 1.0255% (0.08 0.02 0.02) = 0.000% QG2 ILE 101 - HE3 LYS+ 20 16.53 +/- 0.86 0.004% * 3.2318% (0.26 0.02 0.02) = 0.000% QG2 ILE 48 - HE3 LYS+ 20 17.76 +/- 0.66 0.003% * 3.2353% (0.26 0.02 0.02) = 0.000% QG1 VAL 62 - HE3 LYS+ 20 19.00 +/- 1.12 0.002% * 1.0255% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1671 (0.69, 1.57, 42.22 ppm): 20 chemical-shift based assignments, quality = 0.427, support = 2.84, residual support = 63.4: O HG12 ILE 19 - HB ILE 19 2.67 +/- 0.24 53.223% * 47.2678% (0.83 5.49 122.83) = 51.649% kept * O QD1 ILE 19 - HB ILE 19 2.77 +/- 0.49 46.254% * 50.9135% (0.91 5.36 122.83) = 48.349% QG2 VAL 94 - HB ILE 19 6.03 +/- 0.57 0.374% * 0.1787% (0.86 0.02 0.02) = 0.001% QG2 THR 96 - HB ILE 19 7.84 +/- 0.67 0.082% * 0.1574% (0.76 0.02 0.02) = 0.000% QG1 VAL 65 - HB ILE 19 11.26 +/- 0.50 0.008% * 0.1901% (0.91 0.02 0.02) = 0.000% QG2 VAL 94 - HB3 LEU 90 9.87 +/- 0.80 0.020% * 0.0657% (0.32 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 19 10.12 +/- 1.09 0.018% * 0.0573% (0.27 0.02 0.02) = 0.000% QG2 ILE 68 - HB ILE 19 11.92 +/- 0.60 0.006% * 0.1787% (0.86 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 19 13.09 +/- 0.37 0.003% * 0.2014% (0.97 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 90 12.14 +/- 0.98 0.006% * 0.0699% (0.34 0.02 0.02) = 0.000% QG2 ILE 101 - HB ILE 19 15.28 +/- 0.42 0.001% * 0.1984% (0.95 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 19 14.03 +/- 0.99 0.002% * 0.0703% (0.34 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LEU 90 15.10 +/- 0.89 0.001% * 0.0633% (0.30 0.02 0.02) = 0.000% QG2 THR 96 - HB3 LEU 90 15.03 +/- 0.83 0.001% * 0.0579% (0.28 0.02 0.02) = 0.000% QG2 ILE 68 - HB3 LEU 90 21.98 +/- 0.66 0.000% * 0.0657% (0.32 0.02 0.02) = 0.000% QG1 VAL 65 - HB3 LEU 90 24.67 +/- 0.98 0.000% * 0.0699% (0.34 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 90 25.94 +/- 0.93 0.000% * 0.0741% (0.36 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LEU 90 27.93 +/- 0.91 0.000% * 0.0730% (0.35 0.02 0.02) = 0.000% HG LEU 74 - HB3 LEU 90 23.31 +/- 1.11 0.000% * 0.0211% (0.10 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LEU 90 27.10 +/- 1.42 0.000% * 0.0258% (0.12 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1672 (0.02, 1.57, 42.22 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 5.91, residual support = 122.8: * O QG2 ILE 19 - HB ILE 19 2.10 +/- 0.01 99.999% * 99.8601% (0.96 5.91 122.83) = 100.000% kept QG2 ILE 19 - HB3 LEU 90 13.95 +/- 0.76 0.001% * 0.1399% (0.40 0.02 0.02) = 0.000% Distance limit 4.41 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 = 6.29, residual support = 111.8: * O HN ILE 68 - HB ILE 68 2.87 +/- 0.10 99.955% * 99.4844% (0.64 6.29 111.75) = 100.000% kept HN GLN 102 - HB ILE 68 10.47 +/- 0.57 0.045% * 0.0711% (0.14 0.02 0.02) = 0.000% HN ASP- 36 - HB ILE 68 20.64 +/- 0.41 0.001% * 0.4446% (0.90 0.02 0.02) = 0.000% Distance limit 4.71 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 = 0.443, support = 1.98, residual support = 11.1: * HZ PHE 34 - HE3 LYS+ 32 3.71 +/- 0.80 60.316% * 56.4255% (0.63 2.80 15.70) = 70.885% kept QE PHE 34 - HE3 LYS+ 32 4.07 +/- 0.66 34.414% * 40.5961% (0.63 2.01 15.70) = 29.099% QD PHE 34 - HE3 LYS+ 32 5.79 +/- 0.77 4.479% * 0.1546% (0.24 0.02 15.70) = 0.014% HN VAL 47 - HE3 LYS+ 32 8.17 +/- 0.88 0.723% * 0.1238% (0.19 0.02 0.02) = 0.002% HZ2 TRP 51 - HE3 LYS+ 32 13.95 +/- 1.17 0.030% * 0.4037% (0.63 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 32 13.22 +/- 1.08 0.032% * 0.1100% (0.17 0.02 0.02) = 0.000% HE22 GLN 102 - HE3 LYS+ 32 20.65 +/- 1.45 0.003% * 0.2286% (0.35 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 111 26.50 +/- 4.04 0.001% * 0.4323% (0.67 0.02 0.02) = 0.000% HE22 GLN 102 - HE3 LYS+ 111 27.42 +/- 4.92 0.001% * 0.2448% (0.38 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 111 31.10 +/- 3.69 0.000% * 0.4323% (0.67 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 111 34.11 +/- 4.16 0.000% * 0.4323% (0.67 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 111 30.08 +/- 3.86 0.000% * 0.1326% (0.21 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 111 32.73 +/- 3.69 0.000% * 0.1655% (0.26 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 111 41.69 +/- 4.77 0.000% * 0.1178% (0.18 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 1 structures by 0.01 A, kept. Peak 1676 (4.98, 1.63, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.642, support = 5.29, residual support = 111.7: * O HA ILE 68 - HB ILE 68 3.01 +/- 0.01 90.036% * 98.6904% (0.64 5.29 111.75) = 99.945% kept HA SER 69 - HB ILE 68 4.60 +/- 0.10 7.014% * 0.5431% (0.94 0.02 14.33) = 0.043% HA MET 97 - HB ILE 68 5.39 +/- 0.35 2.949% * 0.3514% (0.61 0.02 0.47) = 0.012% HA PRO 31 - HB ILE 68 19.59 +/- 0.38 0.001% * 0.4151% (0.71 0.02 0.02) = 0.000% Distance limit 5.11 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 = 4.85, residual support = 195.2: * O T HA LEU 43 - HB2 LEU 43 2.92 +/- 0.17 99.864% * 99.0248% (0.87 4.85 195.23) = 100.000% kept T HA LEU 43 - HB2 LEU 74 8.86 +/- 0.22 0.133% * 0.2836% (0.61 0.02 0.02) = 0.000% HD3 PRO 104 - HB2 LEU 74 18.50 +/- 1.41 0.002% * 0.2836% (0.61 0.02 0.02) = 0.000% HD3 PRO 104 - HB2 LEU 43 19.95 +/- 1.50 0.001% * 0.4080% (0.87 0.02 0.02) = 0.000% Distance limit 5.29 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) 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 = 19.1: * O HB3 ASP- 115 - HB2 ASP- 115 1.75 +/- 0.00 100.000% * 98.5163% (0.84 2.00 19.06) = 100.000% kept HE3 LYS+ 120 - HB2 ASP- 115 17.29 +/- 2.04 0.000% * 0.3505% (0.30 0.02 0.02) = 0.000% HB3 PHE 21 - HB2 ASP- 115 36.67 +/- 7.15 0.000% * 1.1332% (0.96 0.02 0.02) = 0.000% Distance limit 2.79 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 = 19.1: * O T HB2 ASP- 115 - HB3 ASP- 115 1.75 +/- 0.00 99.994% * 99.2969% (0.54 2.00 19.06) = 100.000% kept HG2 PRO 112 - HB3 ASP- 115 10.45 +/- 1.89 0.006% * 0.4325% (0.24 0.02 0.02) = 0.000% HB2 ASP- 36 - HB3 ASP- 115 48.95 +/- 7.44 0.000% * 0.2706% (0.15 0.02 0.02) = 0.000% Distance limit 2.80 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 = 0.872, support = 5.31, residual support = 195.2: * O T HB3 LEU 43 - HB2 LEU 43 1.75 +/- 0.00 99.009% * 95.0822% (0.87 5.31 195.23) = 99.997% kept HB3 GLU- 75 - HB2 LEU 74 3.88 +/- 0.22 0.875% * 0.2512% (0.61 0.02 35.43) = 0.002% T HB3 LEU 43 - HB2 LEU 74 6.60 +/- 0.48 0.039% * 0.2599% (0.63 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 LEU 43 6.93 +/- 0.55 0.029% * 0.3463% (0.84 0.02 0.02) = 0.000% HG2 GLU- 45 - HB2 LEU 43 6.97 +/- 0.76 0.033% * 0.1744% (0.42 0.02 0.02) = 0.000% HB VAL 65 - HB2 LEU 43 8.91 +/- 1.09 0.008% * 0.2738% (0.67 0.02 0.02) = 0.000% HB VAL 65 - HB2 LEU 74 10.21 +/- 0.93 0.003% * 0.1987% (0.48 0.02 0.02) = 0.000% HG2 GLU- 45 - HB2 LEU 74 10.73 +/- 0.42 0.002% * 0.1265% (0.31 0.02 0.02) = 0.000% HB2 ASP- 28 - HB2 LEU 43 13.64 +/- 0.78 0.000% * 0.0798% (0.19 0.02 0.02) = 0.000% HB2 GLU- 56 - HB2 LEU 43 19.50 +/- 1.23 0.000% * 0.3213% (0.78 0.02 0.02) = 0.000% HB VAL 87 - HB2 LEU 43 21.05 +/- 0.80 0.000% * 0.3307% (0.80 0.02 0.02) = 0.000% HB2 ASP- 28 - HB2 LEU 74 16.16 +/- 0.44 0.000% * 0.0579% (0.14 0.02 0.02) = 0.000% HB VAL 105 - HB2 LEU 43 21.35 +/- 1.82 0.000% * 0.2461% (0.60 0.02 0.02) = 0.000% HB2 GLU- 56 - HB2 LEU 74 22.15 +/- 1.30 0.000% * 0.2331% (0.57 0.02 0.02) = 0.000% HG2 GLN 16 - HB2 LEU 43 17.11 +/- 1.08 0.000% * 0.0485% (0.12 0.02 0.02) = 0.000% HB VAL 105 - HB2 LEU 74 21.23 +/- 1.16 0.000% * 0.1786% (0.43 0.02 0.02) = 0.000% HB VAL 87 - HB2 LEU 74 22.84 +/- 0.53 0.000% * 0.2400% (0.58 0.02 0.02) = 0.000% HG2 GLN 16 - HB2 LEU 74 19.53 +/- 0.96 0.000% * 0.0352% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 LEU 43 33.82 +/- 4.99 0.000% * 0.3066% (0.75 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 LEU 74 35.09 +/- 5.82 0.000% * 0.2225% (0.54 0.02 0.02) = 0.000% HB2 MET 118 - HB2 LEU 74 46.23 +/-10.95 0.000% * 0.1472% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB2 LEU 43 31.78 +/- 3.86 0.000% * 0.1222% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB2 LEU 43 32.84 +/- 4.56 0.000% * 0.0996% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB2 LEU 74 32.74 +/- 3.91 0.000% * 0.0887% (0.22 0.02 0.02) = 0.000% HB2 MET 118 - HB2 LEU 43 44.54 +/- 9.46 0.000% * 0.2028% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB2 LEU 74 33.74 +/- 4.49 0.000% * 0.0723% (0.18 0.02 0.02) = 0.000% HB VAL 125 - HB2 LEU 74 59.88 +/-16.83 0.000% * 0.1069% (0.26 0.02 0.02) = 0.000% HB VAL 125 - HB2 LEU 43 58.18 +/-15.20 0.000% * 0.1473% (0.36 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.905, support = 0.995, residual support = 32.6: * O HD3 LYS+ 32 - HE3 LYS+ 32 2.54 +/- 0.23 79.153% * 86.3022% (0.91 1.00 32.77) = 99.506% kept HB3 LYS+ 32 - HE3 LYS+ 32 3.60 +/- 0.77 19.946% * 1.6769% (0.88 0.02 32.77) = 0.487% HG LEU 17 - HE3 LYS+ 32 6.16 +/- 0.73 0.687% * 0.4163% (0.22 0.02 2.01) = 0.004% HG2 LYS+ 110 - HE3 LYS+ 111 8.72 +/- 0.99 0.072% * 1.1529% (0.61 0.02 0.02) = 0.001% HB ILE 19 - HE3 LYS+ 32 7.89 +/- 0.90 0.119% * 0.4662% (0.25 0.02 2.00) = 0.001% HB3 PRO 52 - HE3 LYS+ 32 10.97 +/- 1.25 0.020% * 1.4972% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 32 18.37 +/- 1.21 0.001% * 0.3275% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 32 20.08 +/- 1.24 0.000% * 0.5771% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 111 22.47 +/- 4.57 0.001% * 0.3121% (0.16 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 LYS+ 111 29.76 +/- 5.18 0.000% * 1.4271% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 32 33.22 +/- 5.28 0.000% * 1.2096% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 32 - HE3 LYS+ 111 34.74 +/- 4.38 0.000% * 1.6452% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE3 LYS+ 111 36.58 +/- 4.66 0.000% * 1.5984% (0.84 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 111 35.63 +/- 4.51 0.000% * 0.3968% (0.21 0.02 0.02) = 0.000% HB ILE 19 - HE3 LYS+ 111 36.54 +/- 4.27 0.000% * 0.4444% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 111 42.84 +/- 6.03 0.000% * 0.5501% (0.29 0.02 0.02) = 0.000% Distance limit 3.54 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 = 5.27, residual support = 195.2: * O T HG LEU 43 - HB3 LEU 43 2.63 +/- 0.30 99.893% * 97.5871% (0.78 5.27 195.23) = 100.000% kept HG LEU 23 - HB3 LEU 43 10.93 +/- 0.75 0.026% * 0.4039% (0.85 0.02 0.02) = 0.000% HB ILE 68 - HB3 LEU 43 10.99 +/- 0.37 0.022% * 0.3704% (0.78 0.02 0.02) = 0.000% HG12 ILE 101 - HB3 LEU 43 11.81 +/- 0.51 0.015% * 0.3829% (0.81 0.02 0.02) = 0.000% HG2 ARG+ 22 - HB3 LEU 43 12.16 +/- 1.11 0.013% * 0.3263% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 LEU 43 12.35 +/- 0.92 0.011% * 0.2590% (0.55 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 LEU 43 11.64 +/- 0.84 0.016% * 0.1065% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 43 14.53 +/- 0.81 0.005% * 0.0748% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 LEU 43 31.99 +/- 3.82 0.000% * 0.1187% (0.25 0.02 0.02) = 0.000% HB VAL 122 - HB3 LEU 43 51.77 +/-12.14 0.000% * 0.3704% (0.78 0.02 0.02) = 0.000% Distance limit 5.13 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 = 0.186, support = 0.0108, residual support = 0.0108: HG3 LYS+ 113 - HB3 ASP- 115 7.66 +/- 1.60 51.299% * 10.9538% (0.35 0.02 0.02) = 53.826% kept HD3 LYS+ 113 - HB3 ASP- 115 7.75 +/- 1.91 48.507% * 9.9114% (0.31 0.02 0.02) = 46.053% HG3 LYS+ 60 - HB3 ASP- 115 29.30 +/- 5.38 0.044% * 6.7180% (0.21 0.02 0.02) = 0.028% HG3 LYS+ 55 - HB3 ASP- 115 29.77 +/- 6.48 0.029% * 10.2930% (0.32 0.02 0.02) = 0.028% QG2 THR 38 - HB3 ASP- 115 34.55 +/- 5.64 0.019% * 8.6166% (0.27 0.02 0.02) = 0.015% HG2 PRO 59 - HB3 ASP- 115 31.48 +/- 5.86 0.020% * 6.7180% (0.21 0.02 0.02) = 0.013% HG13 ILE 48 - HB3 ASP- 115 32.79 +/- 5.73 0.022% * 4.4535% (0.14 0.02 0.02) = 0.009% HG3 ARG+ 22 - HB3 ASP- 115 39.34 +/- 8.93 0.009% * 10.2930% (0.32 0.02 0.02) = 0.009% HD3 LYS+ 44 - HB3 ASP- 115 36.67 +/- 6.71 0.012% * 6.2430% (0.20 0.02 0.02) = 0.007% HG3 PRO 52 - HB3 ASP- 115 35.15 +/- 7.47 0.012% * 2.3483% (0.07 0.02 0.02) = 0.003% QB ALA 37 - HB3 ASP- 115 38.47 +/- 5.99 0.012% * 2.0781% (0.07 0.02 0.02) = 0.002% HB3 LEU 67 - HB3 ASP- 115 39.32 +/- 7.90 0.012% * 1.8309% (0.06 0.02 0.02) = 0.002% QB ALA 91 - HB3 ASP- 115 44.53 +/- 7.15 0.003% * 7.6762% (0.24 0.02 0.02) = 0.002% HG LEU 90 - HB3 ASP- 115 53.29 +/- 8.14 0.001% * 11.8661% (0.37 0.02 0.02) = 0.001% Distance limit 4.53 A violated in 20 structures by 3.13 A, eliminated. Peak unassigned. Peak 1699 (1.39, 2.62, 42.03 ppm): 11 chemical-shift based assignments, quality = 0.692, support = 0.998, residual support = 33.9: * O HD3 LYS+ 20 - HE3 LYS+ 20 2.98 +/- 0.08 66.263% * 90.3379% (0.69 1.00 33.93) = 99.793% kept HB3 LYS+ 20 - HE3 LYS+ 20 3.46 +/- 0.54 33.536% * 0.3648% (0.14 0.02 33.93) = 0.204% QB ALA 93 - HE3 LYS+ 20 9.76 +/- 0.92 0.075% * 1.3385% (0.51 0.02 0.02) = 0.002% QB ALA 11 - HE3 LYS+ 20 10.21 +/- 1.96 0.095% * 0.4104% (0.16 0.02 0.02) = 0.001% HG LEU 67 - HE3 LYS+ 20 12.38 +/- 0.99 0.014% * 1.2661% (0.49 0.02 0.02) = 0.000% HG13 ILE 68 - HE3 LYS+ 20 14.11 +/- 1.25 0.006% * 1.5989% (0.61 0.02 0.02) = 0.000% HG13 ILE 100 - HE3 LYS+ 20 14.61 +/- 1.19 0.005% * 1.3385% (0.51 0.02 0.02) = 0.000% QG2 THR 39 - HE3 LYS+ 20 17.49 +/- 0.41 0.002% * 1.2661% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE3 LYS+ 20 16.95 +/- 1.00 0.002% * 0.8972% (0.34 0.02 0.02) = 0.000% QB ALA 37 - HE3 LYS+ 20 18.82 +/- 0.57 0.001% * 0.8972% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE3 LYS+ 20 18.76 +/- 1.01 0.001% * 0.2844% (0.11 0.02 0.02) = 0.000% Distance limit 4.55 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 = 0.384, support = 4.54, residual support = 176.6: * O HB2 LEU 74 - HB3 LEU 74 1.75 +/- 0.00 99.633% * 98.6346% (0.38 4.54 176.65) = 99.998% kept HB2 LEU 67 - HB3 LEU 74 5.03 +/- 0.70 0.315% * 0.5055% (0.45 0.02 19.69) = 0.002% HB2 LEU 43 - HB3 LEU 74 6.33 +/- 0.47 0.050% * 0.1378% (0.12 0.02 0.02) = 0.000% HG12 ILE 100 - HB3 LEU 74 11.50 +/- 1.36 0.002% * 0.1564% (0.14 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB3 LEU 74 13.20 +/- 0.89 0.001% * 0.3670% (0.32 0.02 0.02) = 0.000% QG2 THR 106 - HB3 LEU 74 22.07 +/- 2.39 0.000% * 0.1988% (0.18 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.844, support = 5.31, residual support = 195.2: * O T HB2 LEU 43 - HB3 LEU 43 1.75 +/- 0.00 99.955% * 98.8553% (0.84 5.31 195.23) = 100.000% kept T HB2 LEU 74 - HB3 LEU 43 6.60 +/- 0.48 0.039% * 0.2581% (0.58 0.02 0.02) = 0.000% HG3 PRO 59 - HB3 LEU 43 10.04 +/- 0.68 0.003% * 0.3627% (0.82 0.02 0.02) = 0.000% QB ALA 33 - HB3 LEU 43 10.45 +/- 0.36 0.002% * 0.1685% (0.38 0.02 0.02) = 0.000% QG2 THR 106 - HB3 LEU 43 21.25 +/- 1.75 0.000% * 0.3555% (0.81 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.0928, support = 3.9, residual support = 33.0: QG2 VAL 40 - HB2 LEU 74 3.05 +/- 0.29 66.055% * 39.2094% (0.14 5.98 50.58) = 65.193% kept QG1 VAL 80 - HB2 LEU 43 4.06 +/- 1.11 25.117% * 54.9955% (0.41 2.93 11.96) = 34.769% * QG2 VAL 40 - HB2 LEU 43 4.41 +/- 0.42 7.709% * 0.1407% (0.15 0.02 28.64) = 0.027% QG1 VAL 80 - HB2 LEU 74 6.53 +/- 1.30 1.011% * 0.3497% (0.38 0.02 0.02) = 0.009% QG2 ILE 100 - HB2 LEU 74 9.73 +/- 0.89 0.076% * 0.8045% (0.87 0.02 0.02) = 0.002% QG2 ILE 100 - HB2 LEU 43 11.74 +/- 0.73 0.023% * 0.8625% (0.94 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 LEU 43 19.99 +/- 1.48 0.001% * 0.8417% (0.91 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 LEU 43 16.05 +/- 0.63 0.003% * 0.1407% (0.15 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 LEU 74 21.90 +/- 1.19 0.001% * 0.7851% (0.85 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 LEU 43 18.80 +/- 1.81 0.001% * 0.2030% (0.22 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 LEU 74 17.52 +/- 0.44 0.002% * 0.1312% (0.14 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 LEU 74 21.32 +/- 1.62 0.001% * 0.1894% (0.21 0.02 0.02) = 0.000% QG2 VAL 125 - HB2 LEU 74 49.74 +/-14.01 0.000% * 0.6500% (0.70 0.02 0.02) = 0.000% QG2 VAL 125 - HB2 LEU 43 48.33 +/-12.63 0.000% * 0.6968% (0.76 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.14 A violated in 0 structures by 0.00 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): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 ILE 48 - HB3 ASP- 115 25.54 +/- 4.54 26.489% * 9.6607% (0.12 0.02 0.02) = 27.772% QG2 ILE 101 - HB3 ASP- 115 25.07 +/- 5.03 25.733% * 7.8185% (0.10 0.02 0.02) = 21.835% QG2 VAL 65 - HB3 ASP- 115 28.40 +/- 5.41 11.061% * 14.0039% (0.17 0.02 0.02) = 16.810% QD1 ILE 68 - HB3 ASP- 115 32.09 +/- 7.65 9.305% * 14.2551% (0.17 0.02 0.02) = 14.396% QG1 VAL 40 - HB3 ASP- 115 33.61 +/- 6.46 4.183% * 14.2868% (0.17 0.02 0.02) = 6.485% HG3 LYS+ 66 - HB3 ASP- 115 36.28 +/- 7.95 3.176% * 11.4400% (0.14 0.02 0.02) = 3.943% QG1 VAL 65 - HB3 ASP- 115 27.59 +/- 5.11 13.354% * 2.2044% (0.03 0.02 0.02) = 3.195% HG3 LYS+ 44 - HB3 ASP- 115 37.42 +/- 6.71 2.143% * 11.4400% (0.14 0.02 0.02) = 2.661% HG LEU 74 - HB3 ASP- 115 41.76 +/- 8.77 1.247% * 10.9184% (0.13 0.02 0.02) = 1.478% QG2 THR 96 - HB3 ASP- 115 35.96 +/- 7.59 3.309% * 3.9723% (0.05 0.02 0.02) = 1.426% Peak unassigned. Peak 1709 (0.73, 1.28, 41.94 ppm): 9 chemical-shift based assignments, quality = 0.808, support = 4.58, residual support = 50.5: QG1 VAL 40 - HB3 LEU 74 2.15 +/- 0.59 77.871% * 97.4926% (0.81 4.59 50.58) = 99.921% kept * O HG LEU 74 - HB3 LEU 74 2.71 +/- 0.32 21.745% * 0.2672% (0.51 0.02 176.65) = 0.076% HG3 LYS+ 44 - HB3 LEU 74 6.54 +/- 1.05 0.194% * 0.4067% (0.77 0.02 0.02) = 0.001% HG3 LYS+ 66 - HB3 LEU 74 8.70 +/- 1.09 0.075% * 0.4067% (0.77 0.02 0.02) = 0.000% QD1 ILE 68 - HB3 LEU 74 7.74 +/- 0.64 0.060% * 0.4319% (0.82 0.02 2.22) = 0.000% QG2 VAL 65 - HB3 LEU 74 8.48 +/- 0.75 0.044% * 0.4396% (0.84 0.02 0.02) = 0.000% QG2 THR 96 - HB3 LEU 74 10.35 +/- 0.25 0.007% * 0.0772% (0.15 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 74 13.86 +/- 0.44 0.001% * 0.2775% (0.53 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LEU 74 13.79 +/- 0.52 0.001% * 0.2005% (0.38 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.85 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 = 0.801, support = 4.25, residual support = 50.5: QG1 VAL 40 - HB2 LEU 74 2.02 +/- 0.51 75.430% * 94.0378% (0.80 4.25 50.58) = 99.899% kept O HG LEU 74 - HB2 LEU 74 2.54 +/- 0.13 19.597% * 0.2402% (0.43 0.02 176.65) = 0.066% * QG1 VAL 40 - HB2 LEU 43 3.68 +/- 0.77 2.937% * 0.4814% (0.87 0.02 28.64) = 0.020% HG3 LYS+ 44 - HB2 LEU 43 4.14 +/- 0.61 1.366% * 0.5262% (0.95 0.02 20.92) = 0.010% HG3 LYS+ 44 - HB2 LEU 74 5.75 +/- 0.99 0.231% * 0.4836% (0.88 0.02 0.02) = 0.002% QG2 VAL 65 - HB2 LEU 43 6.20 +/- 0.59 0.142% * 0.5181% (0.94 0.02 0.02) = 0.001% QD1 ILE 68 - HB2 LEU 74 6.65 +/- 0.71 0.120% * 0.4554% (0.82 0.02 2.22) = 0.001% QG2 VAL 65 - HB2 LEU 74 7.37 +/- 0.38 0.042% * 0.4761% (0.86 0.02 0.02) = 0.000% HG LEU 74 - HB2 LEU 43 6.96 +/- 0.98 0.075% * 0.2613% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 LEU 74 7.30 +/- 0.82 0.037% * 0.4836% (0.88 0.02 0.02) = 0.000% QD1 ILE 68 - HB2 LEU 43 10.07 +/- 1.01 0.009% * 0.4955% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 LEU 43 10.43 +/- 0.69 0.004% * 0.5262% (0.95 0.02 0.02) = 0.000% QG2 ILE 48 - HB2 LEU 43 9.89 +/- 0.33 0.006% * 0.3193% (0.58 0.02 0.02) = 0.000% QG2 ILE 48 - HB2 LEU 74 13.05 +/- 0.28 0.001% * 0.2935% (0.53 0.02 0.02) = 0.000% QG2 ILE 101 - HB2 LEU 43 12.56 +/- 0.47 0.001% * 0.2093% (0.38 0.02 0.02) = 0.000% QG2 ILE 101 - HB2 LEU 74 12.54 +/- 0.26 0.001% * 0.1924% (0.35 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.61 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 = 3.74, residual support = 111.8: * O T QG2 ILE 68 - HB ILE 68 2.12 +/- 0.01 99.678% * 95.0970% (0.68 3.74 111.75) = 99.999% kept HG LEU 74 - HB ILE 68 6.38 +/- 1.04 0.218% * 0.3323% (0.44 0.02 2.22) = 0.001% QG2 THR 96 - HB ILE 68 7.06 +/- 0.34 0.077% * 0.6841% (0.92 0.02 0.02) = 0.001% QG1 VAL 65 - HB ILE 68 9.96 +/- 0.43 0.010% * 0.7395% (0.99 0.02 0.02) = 0.000% T QG2 ILE 101 - HB ILE 68 10.78 +/- 0.41 0.006% * 0.7388% (0.99 0.02 0.02) = 0.000% QG2 VAL 94 - HB ILE 68 11.69 +/- 0.32 0.004% * 0.5091% (0.68 0.02 0.02) = 0.000% QD1 ILE 19 - HB ILE 68 12.18 +/- 0.67 0.003% * 0.5664% (0.76 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 68 14.86 +/- 0.40 0.001% * 0.7068% (0.95 0.02 0.02) = 0.000% HG12 ILE 19 - HB ILE 68 14.19 +/- 0.70 0.001% * 0.4794% (0.64 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 68 12.30 +/- 0.88 0.003% * 0.1467% (0.20 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1712 (0.49, 2.10, 41.75 ppm): 2 chemical-shift based assignments, quality = 0.721, support = 5.19, residual support = 195.2: * O T QD2 LEU 43 - HB3 LEU 43 2.70 +/- 0.37 97.632% * 99.9088% (0.72 5.19 195.23) = 99.998% kept T QD2 LEU 74 - HB3 LEU 43 5.56 +/- 0.82 2.368% * 0.0912% (0.17 0.02 0.02) = 0.002% Distance limit 5.01 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 = 0.517, support = 2.65, residual support = 103.6: * O T QD2 LEU 43 - HB2 LEU 43 2.44 +/- 0.29 40.928% * 61.4851% (0.97 5.00 195.23) = 53.042% kept O T QD2 LEU 74 - HB2 LEU 74 2.27 +/- 0.22 58.407% * 38.1403% (0.55 5.54 176.65) = 46.955% T QD2 LEU 74 - HB2 LEU 43 5.41 +/- 0.81 0.424% * 0.1522% (0.60 0.02 0.02) = 0.001% T QD2 LEU 43 - HB2 LEU 74 5.96 +/- 0.97 0.241% * 0.2224% (0.88 0.02 0.02) = 0.001% Distance limit 5.04 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 = 195.2: * O T QD1 LEU 43 - HB2 LEU 43 2.97 +/- 0.36 99.518% * 99.6795% (0.34 5.31 195.23) = 99.998% kept T QD1 LEU 43 - HB2 LEU 74 7.41 +/- 0.37 0.482% * 0.3205% (0.29 0.02 0.02) = 0.002% Distance limit 4.86 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 = 0.359, support = 5.42, residual support = 65.5: * O HN ILE 29 - HB ILE 29 2.19 +/- 0.01 99.981% * 99.8984% (0.36 5.42 65.51) = 100.000% kept HN ILE 29 - HB2 LEU 23 9.19 +/- 0.27 0.019% * 0.1016% (0.10 0.02 0.02) = 0.000% Distance limit 4.98 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 = 4.97, residual support = 167.8: * O T HB2 LEU 23 - HB3 LEU 23 1.75 +/- 0.00 99.860% * 97.4179% (0.86 4.97 167.78) = 100.000% kept HB3 LYS+ 55 - HB3 LEU 23 6.60 +/- 1.70 0.130% * 0.1111% (0.24 0.02 0.02) = 0.000% T HB ILE 29 - HB3 LEU 23 9.06 +/- 0.42 0.006% * 0.3960% (0.86 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB3 LEU 23 9.70 +/- 0.74 0.004% * 0.1363% (0.30 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 LEU 23 13.24 +/- 2.65 0.001% * 0.3054% (0.67 0.02 0.02) = 0.000% HB3 GLN 102 - HB3 LEU 23 14.97 +/- 0.67 0.000% * 0.2423% (0.53 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 LEU 23 15.90 +/- 0.66 0.000% * 0.0996% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB3 LEU 23 20.31 +/- 1.04 0.000% * 0.3199% (0.70 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 LEU 23 18.58 +/- 0.57 0.000% * 0.1791% (0.39 0.02 0.02) = 0.000% HB2 PRO 112 - HB3 LEU 23 30.25 +/- 5.71 0.000% * 0.2678% (0.58 0.02 0.02) = 0.000% HB3 CYS 123 - HB3 LEU 23 49.23 +/-13.96 0.000% * 0.0890% (0.19 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LEU 23 29.49 +/- 5.41 0.000% * 0.1302% (0.28 0.02 0.02) = 0.000% HB2 PRO 116 - HB3 LEU 23 36.85 +/- 8.47 0.000% * 0.3054% (0.67 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.501, support = 4.97, residual support = 167.8: * O T HB3 LEU 23 - HB2 LEU 23 1.75 +/- 0.00 99.783% * 97.4337% (0.50 4.97 167.78) = 100.000% kept HB2 LEU 17 - HB ILE 29 5.15 +/- 0.12 0.156% * 0.0716% (0.09 0.02 38.94) = 0.000% HD3 PRO 59 - HB2 LEU 23 6.66 +/- 0.53 0.038% * 0.1149% (0.15 0.02 0.02) = 0.000% HB2 GLN 16 - HB ILE 29 8.06 +/- 0.75 0.014% * 0.2193% (0.28 0.02 0.02) = 0.000% T HB3 LEU 23 - HB ILE 29 9.06 +/- 0.42 0.005% * 0.1510% (0.19 0.02 0.02) = 0.000% HB ILE 48 - HB2 LEU 23 12.79 +/- 0.60 0.001% * 0.5114% (0.65 0.02 0.02) = 0.000% HB2 GLN 16 - HB2 LEU 23 14.66 +/- 0.87 0.000% * 0.5690% (0.73 0.02 0.02) = 0.000% HB ILE 48 - HB ILE 29 12.34 +/- 0.37 0.001% * 0.1971% (0.25 0.02 0.02) = 0.000% HB2 LEU 17 - HB2 LEU 23 14.80 +/- 0.35 0.000% * 0.1857% (0.24 0.02 0.02) = 0.000% HD3 PRO 59 - HB ILE 29 11.98 +/- 0.56 0.001% * 0.0443% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB2 LEU 23 38.73 +/- 9.52 0.000% * 0.3624% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB ILE 29 43.77 +/- 9.31 0.000% * 0.1397% (0.18 0.02 0.02) = 0.000% Distance limit 4.51 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 = 5.03, residual support = 39.4: * O HN ASP- 82 - HB3 ASP- 82 2.23 +/- 0.10 99.735% * 99.3748% (0.53 5.03 39.40) = 100.000% kept HN ASP- 82 - HB3 ASP- 36 6.16 +/- 0.53 0.265% * 0.0928% (0.12 0.02 0.02) = 0.000% HN VAL 65 - HB3 ASP- 82 19.91 +/- 0.43 0.000% * 0.2156% (0.29 0.02 0.02) = 0.000% HN VAL 65 - HB3 ASP- 36 22.31 +/- 0.39 0.000% * 0.0506% (0.07 0.02 0.02) = 0.000% HD22 ASN 119 - HB3 ASP- 82 57.01 +/-11.64 0.000% * 0.2156% (0.29 0.02 0.02) = 0.000% HD22 ASN 119 - HB3 ASP- 36 57.34 +/-10.91 0.000% * 0.0506% (0.07 0.02 0.02) = 0.000% Distance limit 5.08 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 = 4.44, residual support = 39.4: * O HN ASP- 82 - HB2 ASP- 82 3.17 +/- 0.28 99.999% * 98.0705% (0.25 4.44 39.40) = 100.000% kept HN VAL 65 - HB2 ASP- 82 20.83 +/- 0.70 0.001% * 0.9647% (0.54 0.02 0.02) = 0.000% HD22 ASN 119 - HB2 ASP- 82 57.73 +/-12.05 0.000% * 0.9647% (0.54 0.02 0.02) = 0.000% Distance limit 5.07 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 = 3.3, residual support = 39.4: * O T HA ASP- 82 - HB3 ASP- 82 2.97 +/- 0.10 99.164% * 89.1587% (0.48 3.30 39.40) = 99.998% kept T HA ASP- 82 - HB3 ASP- 36 6.88 +/- 0.62 0.777% * 0.1881% (0.17 0.02 0.02) = 0.002% HA ALA 42 - HB3 ASP- 82 14.42 +/- 0.30 0.008% * 0.9277% (0.82 0.02 0.02) = 0.000% HA ASN 76 - HB3 ASP- 82 11.59 +/- 0.30 0.029% * 0.1714% (0.15 0.02 0.02) = 0.000% HA ALA 42 - HB3 ASP- 36 13.31 +/- 0.35 0.012% * 0.3228% (0.29 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 ASP- 82 21.56 +/- 2.11 0.001% * 0.7185% (0.63 0.02 0.02) = 0.000% HA SER 49 - HB3 ASP- 82 23.36 +/- 0.35 0.000% * 0.9961% (0.88 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 ASP- 82 25.36 +/- 2.00 0.000% * 1.0253% (0.91 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASP- 82 22.43 +/- 0.71 0.001% * 0.5893% (0.52 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 ASP- 36 21.20 +/- 2.54 0.001% * 0.2500% (0.22 0.02 0.02) = 0.000% HA SER 49 - HB3 ASP- 36 22.43 +/- 0.42 0.001% * 0.3466% (0.31 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASP- 36 20.67 +/- 0.76 0.001% * 0.2050% (0.18 0.02 0.02) = 0.000% HA ASN 76 - HB3 ASP- 36 16.84 +/- 0.61 0.003% * 0.0596% (0.05 0.02 0.02) = 0.000% HA PRO 59 - HB3 ASP- 82 24.29 +/- 0.59 0.000% * 0.4169% (0.37 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 ASP- 36 25.22 +/- 1.78 0.000% * 0.3567% (0.32 0.02 0.02) = 0.000% HA ALA 11 - HB3 ASP- 82 24.11 +/- 2.15 0.000% * 0.2198% (0.19 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASP- 82 28.20 +/- 0.51 0.000% * 0.7185% (0.63 0.02 0.02) = 0.000% HA ALA 11 - HB3 ASP- 36 23.68 +/- 2.38 0.001% * 0.0765% (0.07 0.02 0.02) = 0.000% HA PRO 59 - HB3 ASP- 36 26.10 +/- 0.42 0.000% * 0.1450% (0.13 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASP- 36 29.53 +/- 0.31 0.000% * 0.2500% (0.22 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ASP- 82 38.85 +/- 2.96 0.000% * 1.1009% (0.97 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 ASP- 82 37.80 +/- 2.53 0.000% * 0.7185% (0.63 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ASP- 36 40.50 +/- 3.14 0.000% * 0.3830% (0.34 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ASP- 82 36.09 +/- 2.88 0.000% * 0.1503% (0.13 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 ASP- 36 39.91 +/- 2.62 0.000% * 0.2500% (0.22 0.02 0.02) = 0.000% HA ASN 119 - HB3 ASP- 82 55.80 +/-12.09 0.000% * 0.1503% (0.13 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ASP- 36 38.49 +/- 2.63 0.000% * 0.0523% (0.05 0.02 0.02) = 0.000% HA ASN 119 - HB3 ASP- 36 56.18 +/-11.11 0.000% * 0.0523% (0.05 0.02 0.02) = 0.000% Distance limit 4.89 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 = 3.0, residual support = 39.4: * O HA ASP- 82 - HB2 ASP- 82 2.69 +/- 0.20 99.985% * 97.7269% (0.86 3.00 39.40) = 100.000% kept HA VAL 73 - HB2 ASP- 82 13.16 +/- 0.76 0.009% * 0.0900% (0.12 0.02 0.02) = 0.000% HA ALA 42 - HB2 ASP- 82 15.55 +/- 0.58 0.003% * 0.1849% (0.25 0.02 0.02) = 0.000% HB3 SER 49 - HB2 ASP- 82 23.33 +/- 0.90 0.000% * 0.4420% (0.59 0.02 0.02) = 0.000% HA GLU- 12 - HB2 ASP- 82 25.19 +/- 2.11 0.000% * 0.5554% (0.74 0.02 0.02) = 0.000% HA VAL 65 - HB2 ASP- 82 20.33 +/- 0.78 0.001% * 0.1164% (0.15 0.02 0.02) = 0.000% HA GLU- 10 - HB2 ASP- 82 21.65 +/- 2.24 0.001% * 0.1026% (0.14 0.02 0.02) = 0.000% HA SER 49 - HB2 ASP- 82 24.23 +/- 0.76 0.000% * 0.2268% (0.30 0.02 0.02) = 0.000% HA GLU- 54 - HB2 ASP- 82 28.60 +/- 1.12 0.000% * 0.1026% (0.14 0.02 0.02) = 0.000% HA GLU- 109 - HB2 ASP- 82 39.65 +/- 3.35 0.000% * 0.3498% (0.46 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 ASP- 82 38.60 +/- 2.93 0.000% * 0.1026% (0.14 0.02 0.02) = 0.000% Distance limit 4.58 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 = 0.898, support = 4.78, residual support = 38.0: * T HB2 PHE 21 - HB ILE 29 2.79 +/- 0.19 96.250% * 98.7962% (0.90 4.78 37.99) = 99.998% kept HE3 LYS+ 55 - HB2 LEU 23 7.73 +/- 3.21 3.454% * 0.0512% (0.11 0.02 0.02) = 0.002% T HB2 PHE 21 - HB2 LEU 23 7.54 +/- 0.33 0.290% * 0.0972% (0.21 0.02 2.10) = 0.000% HE3 LYS+ 55 - HB ILE 29 14.49 +/- 1.21 0.006% * 0.2180% (0.47 0.02 0.02) = 0.000% HE3 LYS+ 113 - HB ILE 29 35.62 +/- 6.07 0.000% * 0.3462% (0.75 0.02 0.02) = 0.000% HE3 LYS+ 113 - HB2 LEU 23 30.17 +/- 6.28 0.000% * 0.0814% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 117 - HB ILE 29 43.21 +/- 8.94 0.000% * 0.3318% (0.72 0.02 0.02) = 0.000% HE2 LYS+ 117 - HB2 LEU 23 38.11 +/- 9.21 0.000% * 0.0780% (0.17 0.02 0.02) = 0.000% Distance limit 5.01 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 = 3.3, residual support = 39.4: * O HB3 ASP- 82 - HB2 ASP- 82 1.75 +/- 0.00 99.990% * 98.9233% (0.90 3.30 39.40) = 100.000% kept HB3 ASP- 36 - HB2 ASP- 82 8.50 +/- 1.01 0.010% * 0.5804% (0.87 0.02 0.02) = 0.000% HE3 LYS+ 20 - HB2 ASP- 82 16.70 +/- 1.17 0.000% * 0.0928% (0.14 0.02 0.02) = 0.000% HB2 ASP- 25 - HB2 ASP- 82 27.07 +/- 1.32 0.000% * 0.1339% (0.20 0.02 0.02) = 0.000% HE2 LYS+ 120 - HB2 ASP- 82 58.92 +/-16.18 0.000% * 0.2696% (0.40 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.941, support = 3.3, residual support = 39.4: * O T HB2 ASP- 82 - HB3 ASP- 82 1.75 +/- 0.00 98.841% * 95.4701% (0.94 3.30 39.40) = 99.998% kept HB3 LYS+ 78 - HB3 ASP- 82 4.19 +/- 0.61 1.145% * 0.1702% (0.28 0.02 6.41) = 0.002% T HB2 ASP- 82 - HB3 ASP- 36 8.50 +/- 1.01 0.010% * 0.1435% (0.23 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 82 11.49 +/- 0.39 0.001% * 0.2497% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 36 11.20 +/- 0.83 0.002% * 0.0422% (0.07 0.02 0.02) = 0.000% HB VAL 47 - HB3 ASP- 82 16.52 +/- 0.52 0.000% * 0.2517% (0.41 0.02 0.02) = 0.000% HB VAL 99 - HB3 ASP- 82 18.30 +/- 0.34 0.000% * 0.4678% (0.76 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 36 15.24 +/- 0.49 0.000% * 0.0619% (0.10 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ASP- 82 22.73 +/- 1.24 0.000% * 0.5908% (0.96 0.02 0.02) = 0.000% HB VAL 47 - HB3 ASP- 36 17.57 +/- 0.56 0.000% * 0.0623% (0.10 0.02 0.02) = 0.000% HB VAL 99 - HB3 ASP- 36 21.49 +/- 0.40 0.000% * 0.1159% (0.19 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 82 30.08 +/- 1.96 0.000% * 0.5310% (0.86 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 82 30.40 +/- 1.19 0.000% * 0.4902% (0.80 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ASP- 36 27.44 +/- 1.36 0.000% * 0.1464% (0.24 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ASP- 82 43.30 +/- 6.12 0.000% * 0.5939% (0.96 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 36 33.85 +/- 1.89 0.000% * 0.1315% (0.21 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 36 33.87 +/- 1.03 0.000% * 0.1214% (0.20 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 82 69.81 +/-18.97 0.000% * 0.1702% (0.28 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ASP- 36 44.43 +/- 5.47 0.000% * 0.1471% (0.24 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 36 69.75 +/-17.74 0.000% * 0.0422% (0.07 0.02 0.02) = 0.000% Distance limit 4.12 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) Peak 1736 (0.95, 1.92, 41.22 ppm): 20 chemical-shift based assignments, quality = 0.933, support = 3.65, residual support = 65.4: * O QG2 ILE 29 - HB ILE 29 2.12 +/- 0.01 73.711% * 96.4575% (0.93 3.65 65.51) = 99.896% kept QD1 LEU 17 - HB ILE 29 2.55 +/- 0.15 25.403% * 0.2837% (0.50 0.02 38.94) = 0.101% QG2 VAL 99 - HB2 LEU 23 4.78 +/- 0.46 0.687% * 0.1351% (0.24 0.02 39.12) = 0.001% QG2 VAL 99 - HB ILE 29 5.90 +/- 0.19 0.164% * 0.4836% (0.85 0.02 0.02) = 0.001% QG2 ILE 29 - HB2 LEU 23 9.30 +/- 0.36 0.011% * 0.1477% (0.26 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 LEU 23 9.81 +/- 0.25 0.008% * 0.0793% (0.14 0.02 0.02) = 0.000% QG2 VAL 62 - HB ILE 29 13.34 +/- 0.48 0.001% * 0.4836% (0.85 0.02 0.02) = 0.000% QG2 VAL 80 - HB ILE 29 10.00 +/- 0.36 0.007% * 0.0730% (0.13 0.02 0.02) = 0.000% QG2 VAL 73 - HB ILE 29 15.16 +/- 0.66 0.001% * 0.5204% (0.92 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LEU 23 13.03 +/- 2.16 0.002% * 0.0853% (0.15 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LEU 23 13.76 +/- 1.09 0.001% * 0.1454% (0.26 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 LEU 23 13.62 +/- 0.58 0.001% * 0.1351% (0.24 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LEU 23 14.21 +/- 2.14 0.001% * 0.0734% (0.13 0.02 0.02) = 0.000% HG12 ILE 68 - HB ILE 29 15.03 +/- 0.29 0.001% * 0.1345% (0.24 0.02 0.02) = 0.000% QG1 VAL 105 - HB ILE 29 18.57 +/- 2.26 0.000% * 0.3053% (0.54 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 LEU 23 12.90 +/- 0.40 0.001% * 0.0376% (0.07 0.02 0.02) = 0.000% QG2 VAL 105 - HB ILE 29 19.92 +/- 2.33 0.000% * 0.2625% (0.46 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 LEU 23 15.89 +/- 0.38 0.000% * 0.0204% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 23 26.11 +/- 4.21 0.000% * 0.0298% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB ILE 29 32.65 +/- 4.44 0.000% * 0.1067% (0.19 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.568, support = 0.0129, residual support = 0.0129: HB2 PHE 21 - HB3 ASP- 36 18.32 +/- 0.33 33.250% * 28.6812% (0.88 0.02 0.02) = 64.464% kept HB2 PHE 21 - HB3 ASP- 82 16.60 +/- 0.47 60.129% * 7.9844% (0.25 0.02 0.02) = 32.454% HE3 LYS+ 55 - HB3 ASP- 36 29.14 +/- 1.26 2.134% * 10.5982% (0.33 0.02 0.02) = 1.529% HE3 LYS+ 55 - HB3 ASP- 82 27.69 +/- 1.68 2.967% * 2.9504% (0.09 0.02 0.02) = 0.592% HE3 LYS+ 113 - HB3 ASP- 36 46.18 +/- 7.00 0.288% * 20.0993% (0.62 0.02 0.02) = 0.391% HE3 LYS+ 113 - HB3 ASP- 82 45.31 +/- 8.08 0.905% * 5.5954% (0.17 0.02 0.02) = 0.342% HE2 LYS+ 117 - HB3 ASP- 36 53.48 +/- 9.95 0.122% * 18.8449% (0.58 0.02 0.02) = 0.155% HE2 LYS+ 117 - HB3 ASP- 82 52.99 +/-10.96 0.205% * 5.2461% (0.16 0.02 0.02) = 0.073% Distance limit 5.50 A violated in 20 structures by 12.82 A, eliminated. Peak unassigned. Peak 1739 (1.85, 1.67, 40.74 ppm): 12 chemical-shift based assignments, quality = 0.715, support = 0.0198, residual support = 3.21: T HB2 LYS+ 66 - HB ILE 100 4.18 +/- 0.66 98.436% * 12.8232% (0.72 0.02 3.24) = 98.799% kept HB2 PRO 59 - HB ILE 100 10.13 +/- 0.40 0.619% * 8.0951% (0.46 0.02 0.02) = 0.392% T HB3 LYS+ 72 - HB ILE 100 12.13 +/- 0.63 0.228% * 14.0152% (0.79 0.02 0.02) = 0.250% HD2 PRO 59 - HB ILE 100 11.61 +/- 0.34 0.287% * 10.9272% (0.62 0.02 0.02) = 0.246% T HB3 LYS+ 60 - HB ILE 100 14.18 +/- 1.38 0.125% * 14.1718% (0.80 0.02 0.02) = 0.139% HB2 PRO 104 - HB ILE 100 13.83 +/- 0.96 0.099% * 13.7989% (0.78 0.02 0.02) = 0.107% HD3 PRO 52 - HB ILE 100 13.07 +/- 0.58 0.165% * 3.5653% (0.20 0.02 0.02) = 0.046% HB VAL 94 - HB ILE 100 18.95 +/- 0.65 0.017% * 11.4492% (0.65 0.02 0.02) = 0.015% HB3 ARG+ 84 - HB ILE 100 19.70 +/- 0.95 0.012% * 3.9755% (0.22 0.02 0.02) = 0.004% HG3 LYS+ 108 - HB ILE 100 22.62 +/- 2.59 0.007% * 2.2062% (0.12 0.02 0.02) = 0.001% HG2 PRO 112 - HB ILE 100 29.71 +/- 5.80 0.003% * 2.4683% (0.14 0.02 0.02) = 0.001% HD3 LYS+ 117 - HB ILE 100 39.56 +/-10.02 0.001% * 2.5041% (0.14 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 2 structures by 0.05 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1742 (9.26, 1.67, 40.65 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 4.89, residual support = 82.6: * O HN ILE 100 - HB ILE 100 2.80 +/- 0.23 100.000% *100.0000% (0.76 4.89 82.56) = 100.000% kept Distance limit 4.94 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 = 0.944, support = 4.2, residual support = 82.5: * O HG13 ILE 100 - HB ILE 100 2.54 +/- 0.26 89.043% * 96.9062% (0.94 4.20 82.56) = 99.976% kept HG13 ILE 68 - HB ILE 100 4.09 +/- 0.73 10.726% * 0.1898% (0.39 0.02 0.02) = 0.024% HG LEU 67 - HB ILE 100 8.08 +/- 0.59 0.104% * 0.4607% (0.94 0.02 8.27) = 0.001% HD3 LYS+ 44 - HB ILE 100 9.92 +/- 1.50 0.036% * 0.2429% (0.50 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB ILE 100 8.94 +/- 0.86 0.077% * 0.1028% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB ILE 100 14.81 +/- 1.10 0.003% * 0.3857% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB ILE 100 13.99 +/- 1.22 0.004% * 0.1028% (0.21 0.02 0.02) = 0.000% QG2 THR 38 - HB ILE 100 14.80 +/- 0.50 0.002% * 0.1575% (0.32 0.02 0.02) = 0.000% QB ALA 93 - HB ILE 100 19.16 +/- 0.52 0.001% * 0.4618% (0.94 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 100 16.24 +/- 0.61 0.001% * 0.1151% (0.24 0.02 0.02) = 0.000% QB ALA 37 - HB ILE 100 20.48 +/- 0.56 0.000% * 0.4263% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB ILE 100 16.55 +/- 0.85 0.001% * 0.0625% (0.13 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 100 22.02 +/- 0.45 0.000% * 0.1898% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB ILE 100 31.74 +/- 6.63 0.000% * 0.1151% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB ILE 100 31.74 +/- 6.08 0.000% * 0.0809% (0.17 0.02 0.02) = 0.000% Distance limit 4.82 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 = 0.833, support = 3.43, residual support = 82.6: * O HG12 ILE 100 - HB ILE 100 2.57 +/- 0.14 99.808% * 99.0379% (0.83 3.43 82.56) = 99.999% kept HB2 LEU 67 - HB ILE 100 7.77 +/- 0.56 0.140% * 0.4426% (0.64 0.02 8.27) = 0.001% T HB3 ARG+ 22 - HB ILE 100 9.37 +/- 0.77 0.053% * 0.5194% (0.75 0.02 0.02) = 0.000% Distance limit 5.17 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 = 4.44, residual support = 82.6: * O T QG2 ILE 100 - HB ILE 100 2.11 +/- 0.02 99.996% * 98.6086% (0.82 4.44 82.56) = 100.000% kept QD1 ILE 29 - HB ILE 100 11.72 +/- 0.39 0.003% * 0.1140% (0.21 0.02 0.02) = 0.000% QG2 VAL 13 - HB ILE 100 21.97 +/- 1.39 0.000% * 0.3516% (0.65 0.02 0.02) = 0.000% QD1 LEU 90 - HB ILE 100 25.32 +/- 1.49 0.000% * 0.4591% (0.85 0.02 0.02) = 0.000% QG2 VAL 125 - HB ILE 100 46.17 +/-13.71 0.000% * 0.1423% (0.26 0.02 0.02) = 0.000% QG1 VAL 13 - HB ILE 100 23.17 +/- 1.46 0.000% * 0.1140% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB ILE 100 40.08 +/-10.00 0.000% * 0.2104% (0.39 0.02 0.02) = 0.000% Distance limit 4.14 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 2.88 +/- 0.11 99.999% * 99.2725% (0.75 2.31 24.98) = 100.000% kept HA LYS+ 72 - HB3 ASP- 25 22.30 +/- 0.69 0.000% * 0.5571% (0.49 0.02 0.02) = 0.000% HA LYS+ 78 - HB3 ASP- 25 27.37 +/- 0.83 0.000% * 0.1704% (0.15 0.02 0.02) = 0.000% Distance limit 4.58 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 = 0.803, support = 2.31, residual support = 25.0: * O HA ASP- 25 - HB2 ASP- 25 2.87 +/- 0.11 99.999% * 99.3789% (0.80 2.31 24.98) = 100.000% kept HA LYS+ 72 - HB2 ASP- 25 21.58 +/- 0.46 0.001% * 0.4880% (0.46 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 ASP- 25 26.89 +/- 0.65 0.000% * 0.1330% (0.12 0.02 0.02) = 0.000% Distance limit 4.86 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 99.999% * 97.7003% (0.76 2.00 24.98) = 100.000% kept HE3 LYS+ 20 - HB3 ASP- 25 14.28 +/- 1.27 0.000% * 0.8723% (0.68 0.02 0.02) = 0.000% HG2 MET 118 - HB3 ASP- 25 39.34 +/-11.27 0.000% * 0.2716% (0.21 0.02 0.02) = 0.000% HB2 PHE 34 - HB3 ASP- 25 21.77 +/- 0.59 0.000% * 0.3716% (0.29 0.02 0.02) = 0.000% HB3 ASP- 82 - HB3 ASP- 25 26.90 +/- 0.92 0.000% * 0.4479% (0.35 0.02 0.02) = 0.000% HB3 ASP- 36 - HB3 ASP- 25 29.36 +/- 0.61 0.000% * 0.3362% (0.26 0.02 0.02) = 0.000% Distance limit 3.91 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 99.999% * 98.2579% (0.69 2.00 24.98) = 100.000% kept HA VAL 47 - HB2 ASP- 25 13.18 +/- 0.59 0.001% * 0.4825% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 ASP- 25 22.77 +/- 4.78 0.000% * 0.4076% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 36.87 +/- 9.96 0.000% * 0.4076% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 25.47 +/- 0.74 0.000% * 0.4445% (0.31 0.02 0.02) = 0.000% Distance limit 4.10 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 45.17 +/- 9.43 100.000% *100.0000% (0.26 0.02 0.02) = 100.000% kept Reference assignment not found: HB3 PHE 21 - HB2 PHE 21 Distance limit 5.01 A violated in 20 structures by 40.17 A, eliminated. Peak unassigned. Peak 1758 (0.95, 2.97, 39.90 ppm): 10 chemical-shift based assignments, quality = 0.182, support = 2.34, residual support = 15.6: * QG2 VAL 99 - HB2 PHE 21 3.71 +/- 0.16 44.487% * 49.3598% (0.28 3.55 23.69) = 65.915% kept QG2 ILE 29 - HB2 PHE 21 4.14 +/- 0.16 22.972% * 49.1445% (0.33 2.96 37.99) = 33.888% QD1 LEU 17 - HB2 PHE 21 3.93 +/- 0.21 32.380% * 0.2021% (0.20 0.02 0.02) = 0.196% QG2 VAL 62 - HB2 PHE 21 12.83 +/- 0.46 0.027% * 0.3151% (0.31 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 PHE 21 13.49 +/- 0.77 0.020% * 0.3302% (0.33 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 PHE 21 10.68 +/- 0.40 0.079% * 0.0583% (0.06 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 PHE 21 12.82 +/- 0.25 0.026% * 0.1028% (0.10 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 PHE 21 17.05 +/- 2.02 0.006% * 0.2155% (0.21 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 PHE 21 18.44 +/- 2.06 0.004% * 0.1886% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 PHE 21 31.27 +/- 4.23 0.000% * 0.0831% (0.08 0.02 0.02) = 0.000% Distance limit 5.22 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 = 0.238, support = 3.97, residual support = 23.7: * QG2 VAL 99 - HB3 PHE 21 2.29 +/- 0.17 98.515% * 97.7101% (0.24 3.97 23.69) = 99.994% kept QG2 ILE 29 - HB3 PHE 21 5.12 +/- 0.16 0.861% * 0.4920% (0.24 0.02 37.99) = 0.004% QD1 LEU 17 - HB3 PHE 21 5.44 +/- 0.18 0.606% * 0.2332% (0.11 0.02 0.02) = 0.001% QG2 VAL 62 - HB3 PHE 21 11.98 +/- 0.49 0.005% * 0.4344% (0.21 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 PHE 21 12.47 +/- 0.81 0.004% * 0.4801% (0.23 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 PHE 21 11.53 +/- 0.29 0.006% * 0.1029% (0.05 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 PHE 21 15.74 +/- 1.95 0.001% * 0.2532% (0.12 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 PHE 21 17.17 +/- 1.96 0.001% * 0.2138% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 PHE 21 30.06 +/- 4.07 0.000% * 0.0802% (0.04 0.02 0.02) = 0.000% Distance limit 4.90 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 = 3.31, residual support = 27.5: * O HB2 PHE 21 - HB3 PHE 21 1.75 +/- 0.00 99.999% * 97.5213% (0.26 3.31 27.51) = 100.000% kept HE3 LYS+ 55 - HB3 PHE 21 12.22 +/- 1.88 0.001% * 0.8404% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 113 - HB3 PHE 21 33.71 +/- 6.12 0.000% * 0.8110% (0.36 0.02 0.02) = 0.000% HE2 LYS+ 117 - HB3 PHE 21 41.60 +/- 9.10 0.000% * 0.8274% (0.37 0.02 0.02) = 0.000% Distance limit 4.92 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 = 0.678, support = 6.41, residual support = 50.4: * HN SER 49 - HB ILE 48 2.54 +/- 0.07 99.922% * 97.5059% (0.68 6.41 50.43) = 100.000% kept HN GLY 58 - HB ILE 48 9.22 +/- 1.15 0.063% * 0.3698% (0.82 0.02 0.02) = 0.000% HN LEU 67 - HB ILE 48 11.78 +/- 0.49 0.011% * 0.4086% (0.91 0.02 0.02) = 0.000% HN THR 106 - HB ILE 48 17.83 +/- 2.25 0.001% * 0.3698% (0.82 0.02 0.02) = 0.000% HN LYS+ 81 - HB ILE 48 17.43 +/- 0.30 0.001% * 0.4086% (0.91 0.02 0.02) = 0.000% HN VAL 105 - HB ILE 48 16.30 +/- 2.23 0.002% * 0.0775% (0.17 0.02 0.02) = 0.000% HN GLU- 12 - HB ILE 48 23.59 +/- 1.41 0.000% * 0.4339% (0.97 0.02 0.02) = 0.000% HN ASP- 115 - HB ILE 48 32.35 +/- 5.21 0.000% * 0.3383% (0.75 0.02 0.02) = 0.000% HN VAL 94 - HB ILE 48 23.70 +/- 0.44 0.000% * 0.0876% (0.20 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1767 (8.20, 2.80, 38.93 ppm): Eliminated by volume filter. No tentative assignment possible. 18 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ALA 33 - HB3 ASN 89 11.29 +/- 2.34 31.471% * 5.3794% (0.27 0.02 0.02) = 48.520% HN ALA 11 - HB3 ASN 89 13.41 +/- 4.44 22.120% * 3.6787% (0.18 0.02 0.02) = 23.322% HN VAL 94 - HB3 ASN 89 12.02 +/- 1.00 20.772% * 2.5495% (0.13 0.02 0.02) = 15.178% HN GLN 16 - HB3 ASN 89 11.88 +/- 2.79 23.505% * 1.4180% (0.07 0.02 0.02) = 9.552% HN VAL 105 - HB2 ASN 119 34.72 +/- 7.91 0.928% * 6.4317% (0.32 0.02 0.02) = 1.710% HN VAL 105 - HB3 ASN 119 35.87 +/- 8.15 0.749% * 4.6938% (0.24 0.02 0.02) = 1.007% HN GLU- 45 - HB3 ASN 89 25.07 +/- 2.04 0.231% * 4.1294% (0.21 0.02 0.02) = 0.273% HN GLU- 45 - HB2 ASN 119 43.83 +/- 8.63 0.052% * 9.5950% (0.48 0.02 0.02) = 0.142% HN GLU- 45 - HB3 ASN 119 44.92 +/- 8.94 0.045% * 7.0023% (0.35 0.02 0.02) = 0.091% HN ALA 11 - HB2 ASN 119 49.94 +/-10.69 0.016% * 8.5479% (0.43 0.02 0.02) = 0.040% HN ALA 33 - HB2 ASN 119 50.77 +/- 9.36 0.011% * 12.4995% (0.63 0.02 0.02) = 0.038% HN ALA 11 - HB3 ASN 119 50.95 +/-11.03 0.015% * 6.2382% (0.31 0.02 0.02) = 0.026% HN ALA 33 - HB3 ASN 119 51.82 +/- 9.62 0.009% * 9.1220% (0.46 0.02 0.02) = 0.024% HN GLN 16 - HB2 ASN 119 50.49 +/-10.43 0.022% * 3.2948% (0.17 0.02 0.02) = 0.020% HN VAL 94 - HB2 ASN 119 55.67 +/-11.56 0.011% * 5.9240% (0.30 0.02 0.02) = 0.019% HN GLN 16 - HB3 ASN 119 51.53 +/-10.76 0.019% * 2.4045% (0.12 0.02 0.02) = 0.013% HN VAL 94 - HB3 ASN 119 56.70 +/-11.97 0.010% * 4.3233% (0.22 0.02 0.02) = 0.013% HN VAL 105 - HB3 ASN 89 39.41 +/- 3.29 0.016% * 2.7680% (0.14 0.02 0.02) = 0.012% Peak unassigned. Peak 1768 (7.64, 2.80, 38.93 ppm): 12 chemical-shift based assignments, quality = 0.292, support = 1.0, residual support = 6.07: * O HD21 ASN 89 - HB3 ASN 89 2.80 +/- 0.58 99.991% * 86.1189% (0.29 1.00 6.07) = 100.000% kept HN TYR 83 - HB3 ASN 89 15.29 +/- 1.10 0.008% * 0.3416% (0.06 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 ASN 119 35.97 +/- 7.90 0.000% * 1.7338% (0.29 0.02 0.02) = 0.000% HD21 ASN 57 - HB3 ASN 119 37.11 +/- 8.02 0.000% * 1.5610% (0.26 0.02 0.02) = 0.000% HN ASP- 25 - HB2 ASN 119 40.73 +/- 9.83 0.000% * 0.5496% (0.09 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 89 27.38 +/- 2.74 0.000% * 0.2663% (0.05 0.02 0.02) = 0.000% HD21 ASN 57 - HB3 ASN 89 33.19 +/- 2.99 0.000% * 0.8402% (0.14 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 119 41.83 +/-10.14 0.000% * 0.4948% (0.08 0.02 0.02) = 0.000% HD21 ASN 89 - HB2 ASN 119 58.65 +/-10.51 0.000% * 3.5542% (0.60 0.02 0.02) = 0.000% HD21 ASN 89 - HB3 ASN 119 59.64 +/-10.84 0.000% * 3.1999% (0.54 0.02 0.02) = 0.000% HN TYR 83 - HB2 ASN 119 54.64 +/-10.89 0.000% * 0.7049% (0.12 0.02 0.02) = 0.000% HN TYR 83 - HB3 ASN 119 55.69 +/-11.26 0.000% * 0.6347% (0.11 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1769 (7.07, 2.33, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 2.31, residual support = 44.5: * O QD TYR 83 - HB2 TYR 83 2.36 +/- 0.11 99.880% * 99.7798% (0.30 2.31 44.54) = 100.000% kept QE PHE 21 - HB2 TYR 83 7.74 +/- 0.66 0.120% * 0.2202% (0.08 0.02 0.02) = 0.000% Distance limit 4.95 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 = 0.377, support = 0.541, residual support = 2.25: * O HD21 ASN 119 - HB2 ASN 119 2.80 +/- 0.48 40.679% * 60.2713% (0.70 1.00 4.16) = 54.053% kept O HD21 ASN 119 - HB3 ASN 119 2.54 +/- 0.48 59.309% * 35.1393% (0.27 1.50 4.16) = 45.947% HD22 ASN 15 - HB3 ASN 89 12.73 +/- 2.93 0.011% * 0.2853% (0.16 0.02 0.02) = 0.000% QD PHE 21 - HB3 ASN 89 16.37 +/- 2.30 0.001% * 0.3070% (0.18 0.02 0.02) = 0.000% QD PHE 21 - HB2 ASN 119 40.45 +/- 8.30 0.000% * 1.3927% (0.81 0.02 0.02) = 0.000% HD22 ASN 15 - HB2 ASN 119 52.51 +/-11.68 0.000% * 1.2943% (0.75 0.02 0.02) = 0.000% QD PHE 21 - HB3 ASN 119 41.44 +/- 8.58 0.000% * 0.5413% (0.31 0.02 0.02) = 0.000% HD22 ASN 15 - HB3 ASN 119 53.53 +/-12.01 0.000% * 0.5031% (0.29 0.02 0.02) = 0.000% HD21 ASN 119 - HB3 ASN 89 59.57 +/-10.51 0.000% * 0.2657% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1771 (4.72, 2.80, 38.92 ppm): Eliminated by volume filter. No tentative assignment possible. 18 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 20 - HB3 ASN 89 15.39 +/- 2.45 19.609% * 4.4950% (0.25 0.02 0.02) = 33.662% HA GLN 16 - HB3 ASN 89 13.03 +/- 2.85 55.740% * 1.3905% (0.08 0.02 0.02) = 29.600% HA2 GLY 30 - HB3 ASN 89 15.97 +/- 3.10 16.386% * 3.7629% (0.21 0.02 0.02) = 23.548% HA THR 39 - HB3 ASN 89 20.77 +/- 1.30 4.127% * 3.4429% (0.19 0.02 0.02) = 5.426% HA THR 61 - HB2 ASN 119 39.42 +/- 7.58 0.545% * 8.5035% (0.47 0.02 0.02) = 1.770% HA VAL 99 - HB3 ASN 89 24.82 +/- 2.11 1.224% * 2.0197% (0.11 0.02 0.02) = 0.944% HA LYS+ 20 - HB2 ASN 119 48.31 +/-10.27 0.144% * 13.9888% (0.78 0.02 0.02) = 0.771% HA THR 61 - HB3 ASN 119 40.53 +/- 7.85 0.480% * 4.0775% (0.23 0.02 0.02) = 0.748% HA2 GLY 30 - HB2 ASN 119 45.73 +/- 9.13 0.152% * 11.7104% (0.65 0.02 0.02) = 0.682% HA VAL 99 - HB2 ASN 119 44.09 +/- 9.70 0.266% * 6.2856% (0.35 0.02 0.02) = 0.638% HA THR 39 - HB2 ASN 119 50.69 +/-10.07 0.105% * 10.7144% (0.59 0.02 0.02) = 0.428% HA THR 61 - HB3 ASN 89 31.07 +/- 2.30 0.335% * 2.7324% (0.15 0.02 0.02) = 0.350% HA LYS+ 20 - HB3 ASN 119 49.39 +/-10.61 0.128% * 6.7077% (0.37 0.02 0.02) = 0.327% HA GLN 16 - HB2 ASN 119 49.18 +/-10.60 0.169% * 4.3272% (0.24 0.02 0.02) = 0.279% HA2 GLY 30 - HB3 ASN 119 46.81 +/- 9.35 0.126% * 5.6152% (0.31 0.02 0.02) = 0.271% HA VAL 99 - HB3 ASN 119 45.20 +/-10.03 0.228% * 3.0140% (0.17 0.02 0.02) = 0.263% HA THR 39 - HB3 ASN 119 51.74 +/-10.43 0.091% * 5.1376% (0.29 0.02 0.02) = 0.178% HA GLN 16 - HB3 ASN 119 50.24 +/-10.92 0.145% * 2.0749% (0.12 0.02 0.02) = 0.115% 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 = 44.5: * O T HB3 TYR 83 - HB2 TYR 83 1.75 +/- 0.00 100.000% *100.0000% (0.40 3.00 44.54) = 100.000% kept Distance limit 4.25 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) Peak 1786 (2.33, 3.35, 39.10 ppm): 7 chemical-shift based assignments, quality = 0.455, support = 3.0, residual support = 44.5: * O T HB2 TYR 83 - HB3 TYR 83 1.75 +/- 0.00 99.998% * 97.9580% (0.45 3.00 44.54) = 100.000% kept HB3 PRO 86 - HB3 TYR 83 10.88 +/- 0.65 0.002% * 0.5335% (0.37 0.02 0.02) = 0.000% HG3 GLU- 50 - HB3 TYR 83 15.39 +/- 1.08 0.000% * 0.1167% (0.08 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 TYR 83 24.55 +/- 1.41 0.000% * 0.5335% (0.37 0.02 0.02) = 0.000% HB2 GLU- 64 - HB3 TYR 83 21.84 +/- 0.59 0.000% * 0.1852% (0.13 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 TYR 83 20.39 +/- 0.86 0.000% * 0.1028% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 TYR 83 40.50 +/- 5.89 0.000% * 0.5703% (0.40 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.968, support = 4.97, residual support = 189.8: O T QD1 ILE 48 - HB ILE 48 2.23 +/- 0.12 84.103% * 99.5996% (0.97 4.97 189.91) = 99.924% kept * O HG12 ILE 48 - HB ILE 48 2.99 +/- 0.15 15.897% * 0.4004% (0.97 0.02 189.91) = 0.076% Reference assignment eliminated. Distance limit 4.66 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 = 0.665, support = 6.78, residual support = 189.9: * O HN ILE 48 - HB ILE 48 2.38 +/- 0.10 98.574% * 98.6451% (0.66 6.78 189.91) = 99.995% kept HN VAL 47 - HB ILE 48 4.86 +/- 0.11 1.351% * 0.3394% (0.77 0.02 34.53) = 0.005% QD PHE 34 - HB ILE 48 10.80 +/- 0.27 0.011% * 0.3078% (0.70 0.02 0.02) = 0.000% QE PHE 34 - HB ILE 48 9.25 +/- 0.42 0.030% * 0.1179% (0.27 0.02 0.02) = 0.000% HZ2 TRP 51 - HB ILE 48 10.17 +/- 0.40 0.017% * 0.1179% (0.27 0.02 0.02) = 0.000% HZ PHE 34 - HB ILE 48 10.24 +/- 0.49 0.016% * 0.1179% (0.27 0.02 0.02) = 0.000% HN ARG+ 84 - HB ILE 48 18.31 +/- 0.61 0.000% * 0.3541% (0.81 0.02 0.02) = 0.000% Distance limit 4.93 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 = 0.697, support = 6.19, residual support = 189.9: * O QG2 ILE 48 - HB ILE 48 2.12 +/- 0.01 98.709% * 97.2554% (0.70 6.19 189.91) = 99.998% kept QG1 VAL 65 - HB ILE 48 4.69 +/- 0.39 0.986% * 0.1086% (0.24 0.02 0.70) = 0.001% QG2 VAL 65 - HB ILE 48 5.84 +/- 0.40 0.252% * 0.3906% (0.87 0.02 0.70) = 0.001% HG3 LYS+ 44 - HB ILE 48 8.50 +/- 0.66 0.028% * 0.2818% (0.62 0.02 0.02) = 0.000% QG1 VAL 40 - HB ILE 48 10.24 +/- 0.60 0.008% * 0.4204% (0.93 0.02 0.02) = 0.000% QG2 ILE 101 - HB ILE 48 9.61 +/- 0.26 0.012% * 0.2797% (0.62 0.02 0.02) = 0.000% QD1 ILE 68 - HB ILE 48 13.63 +/- 0.85 0.002% * 0.4120% (0.91 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB ILE 48 12.86 +/- 0.64 0.002% * 0.2818% (0.62 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 48 15.19 +/- 0.70 0.001% * 0.3906% (0.87 0.02 0.02) = 0.000% QG2 THR 96 - HB ILE 48 16.13 +/- 0.47 0.001% * 0.1791% (0.40 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.108, support = 1.11, residual support = 7.13: HN THR 61 - HG3 GLU- 64 3.99 +/- 1.04 63.260% * 41.1650% (0.20 2.03 13.06) = 54.643% kept * HN GLU- 64 - HG3 GLU- 64 4.44 +/- 0.59 36.740% * 58.8350% (0.11 5.38 48.28) = 45.357% Reference assignment eliminated. Distance limit 5.48 A violated in 1 structures by 0.05 A, kept. Peak 1802 (4.27, 2.28, 37.56 ppm): 19 chemical-shift based assignments, quality = 0.354, support = 5.06, residual support = 48.3: * O HA GLU- 64 - HG2 GLU- 64 3.21 +/- 0.43 61.905% * 94.8069% (0.35 5.06 48.28) = 99.942% kept HA PRO 59 - HG2 GLU- 64 3.61 +/- 0.60 38.022% * 0.0887% (0.08 0.02 0.58) = 0.057% HA GLU- 56 - HG2 GLU- 64 12.97 +/- 0.85 0.013% * 0.4242% (0.40 0.02 0.02) = 0.000% HA THR 106 - HG2 GLU- 64 12.70 +/- 1.27 0.023% * 0.2359% (0.22 0.02 0.02) = 0.000% HA GLU- 107 - HG2 GLU- 64 15.21 +/- 1.85 0.009% * 0.2183% (0.21 0.02 0.02) = 0.000% HA PRO 52 - HG2 GLU- 64 15.90 +/- 0.93 0.004% * 0.4474% (0.42 0.02 0.02) = 0.000% HA GLU- 75 - HG2 GLU- 64 15.39 +/- 0.50 0.005% * 0.3591% (0.34 0.02 0.02) = 0.000% HB3 SER 49 - HG2 GLU- 64 13.53 +/- 0.98 0.014% * 0.0830% (0.08 0.02 0.02) = 0.000% HA ASN 76 - HG2 GLU- 64 17.32 +/- 0.61 0.002% * 0.2010% (0.19 0.02 0.02) = 0.000% HA ARG+ 84 - HG2 GLU- 64 22.62 +/- 0.94 0.000% * 0.4474% (0.42 0.02 0.02) = 0.000% HA VAL 94 - HG2 GLU- 64 24.37 +/- 0.76 0.000% * 0.4444% (0.42 0.02 0.02) = 0.000% HA SER 85 - HG2 GLU- 64 26.85 +/- 0.92 0.000% * 0.4474% (0.42 0.02 0.02) = 0.000% HA ASP- 36 - HG2 GLU- 64 23.03 +/- 0.78 0.000% * 0.1247% (0.12 0.02 0.02) = 0.000% HA ALA 11 - HG2 GLU- 64 26.38 +/- 1.83 0.000% * 0.1683% (0.16 0.02 0.02) = 0.000% HA LEU 90 - HG2 GLU- 64 31.58 +/- 0.82 0.000% * 0.3745% (0.35 0.02 0.02) = 0.000% HA VAL 122 - HG2 GLU- 64 43.54 +/-10.93 0.000% * 0.4021% (0.38 0.02 0.02) = 0.000% HA ASN 119 - HG2 GLU- 64 38.74 +/- 8.52 0.000% * 0.2183% (0.21 0.02 0.02) = 0.000% HB3 CYS 121 - HG2 GLU- 64 42.27 +/- 9.09 0.000% * 0.2901% (0.27 0.02 0.02) = 0.000% HA CYS 121 - HG2 GLU- 64 41.93 +/- 9.37 0.000% * 0.2183% (0.21 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1803 (4.27, 2.06, 37.52 ppm): 22 chemical-shift based assignments, quality = 0.285, support = 3.95, residual support = 48.1: * O HA GLU- 64 - HG3 GLU- 64 3.66 +/- 0.41 30.313% * 94.1747% (0.29 3.97 48.28) = 99.592% kept HA PRO 59 - HG3 GLU- 64 3.00 +/- 0.87 69.619% * 0.1678% (0.10 0.02 0.58) = 0.408% HA GLU- 56 - HG3 GLU- 64 12.46 +/- 0.91 0.011% * 0.4920% (0.30 0.02 0.02) = 0.000% HA THR 106 - HG3 GLU- 64 12.62 +/- 1.53 0.020% * 0.1678% (0.10 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 64 15.04 +/- 2.15 0.007% * 0.3380% (0.20 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 64 15.91 +/- 0.61 0.003% * 0.4654% (0.28 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLU- 64 15.62 +/- 0.97 0.003% * 0.4542% (0.27 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 64 13.18 +/- 0.84 0.013% * 0.1040% (0.06 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 64 17.92 +/- 0.88 0.001% * 0.3183% (0.19 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 64 16.57 +/- 2.49 0.006% * 0.0759% (0.05 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 64 16.63 +/- 1.35 0.002% * 0.0759% (0.05 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 GLU- 64 22.92 +/- 0.83 0.000% * 0.4542% (0.27 0.02 0.02) = 0.000% HA VAL 94 - HG3 GLU- 64 24.66 +/- 0.85 0.000% * 0.4412% (0.27 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 64 27.16 +/- 0.83 0.000% * 0.4542% (0.27 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 64 26.34 +/- 1.92 0.000% * 0.2786% (0.17 0.02 0.02) = 0.000% HA ASP- 36 - HG3 GLU- 64 23.31 +/- 0.50 0.000% * 0.0759% (0.05 0.02 0.02) = 0.000% HA GLU- 10 - HG3 GLU- 64 23.67 +/- 2.10 0.000% * 0.0759% (0.05 0.02 0.02) = 0.000% HA LEU 90 - HG3 GLU- 64 31.75 +/- 1.09 0.000% * 0.3183% (0.19 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 64 38.63 +/- 8.44 0.000% * 0.3380% (0.20 0.02 0.02) = 0.000% HA VAL 122 - HG3 GLU- 64 43.43 +/-10.82 0.000% * 0.3573% (0.22 0.02 0.02) = 0.000% HB3 CYS 121 - HG3 GLU- 64 42.16 +/- 8.99 0.000% * 0.2206% (0.13 0.02 0.02) = 0.000% HA CYS 121 - HG3 GLU- 64 41.81 +/- 9.28 0.000% * 0.1519% (0.09 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1804 (2.29, 2.05, 37.57 ppm): 8 chemical-shift based assignments, quality = 0.282, support = 2.11, residual support = 48.3: * O T HG2 GLU- 64 - HG3 GLU- 64 1.75 +/- 0.00 99.992% * 94.2838% (0.28 2.11 48.28) = 100.000% kept HB2 LYS+ 44 - HG3 GLU- 64 8.75 +/- 0.81 0.008% * 1.2283% (0.39 0.02 0.02) = 0.000% T HG3 GLU- 75 - HG3 GLU- 64 13.85 +/- 0.94 0.000% * 0.5338% (0.17 0.02 0.02) = 0.000% T HG2 PRO 112 - HG3 GLU- 64 24.11 +/- 4.45 0.000% * 1.2227% (0.39 0.02 0.02) = 0.000% HB VAL 80 - HG3 GLU- 64 18.84 +/- 0.97 0.000% * 0.4429% (0.14 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 GLU- 64 24.35 +/- 4.58 0.000% * 0.7622% (0.24 0.02 0.02) = 0.000% HB3 PRO 116 - HG3 GLU- 64 32.80 +/- 6.78 0.000% * 0.9923% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 117 - HG3 GLU- 64 35.17 +/- 7.89 0.000% * 0.5338% (0.17 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.486, support = 2.11, residual support = 48.2: O T HG3 GLU- 64 - HG2 GLU- 64 1.75 +/- 0.00 92.223% * 91.4454% (0.49 2.11 48.28) = 99.923% kept O HB3 GLU- 64 - HG2 GLU- 64 2.72 +/- 0.25 7.774% * 0.8349% (0.47 0.02 48.28) = 0.077% HB2 GLU- 45 - HG2 GLU- 64 11.39 +/- 1.16 0.002% * 0.3247% (0.18 0.02 0.02) = 0.000% HB3 GLU- 107 - HG2 GLU- 64 14.66 +/- 2.56 0.001% * 0.6611% (0.37 0.02 0.02) = 0.000% HB3 GLU- 75 - HG2 GLU- 64 12.91 +/- 0.50 0.001% * 0.4388% (0.25 0.02 0.02) = 0.000% HB3 GLU- 54 - HG2 GLU- 64 15.99 +/- 1.18 0.000% * 0.8632% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG2 GLU- 64 20.67 +/- 3.04 0.000% * 0.7504% (0.42 0.02 0.02) = 0.000% HB3 GLU- 10 - HG2 GLU- 64 23.41 +/- 1.84 0.000% * 0.8349% (0.47 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 GLU- 64 24.31 +/- 4.06 0.000% * 0.5405% (0.30 0.02 0.02) = 0.000% HG3 PRO 112 - HG2 GLU- 64 23.77 +/- 4.12 0.000% * 0.3878% (0.22 0.02 0.02) = 0.000% HB3 PRO 31 - HG2 GLU- 64 24.45 +/- 0.86 0.000% * 0.7986% (0.45 0.02 0.02) = 0.000% HB2 GLU- 18 - HG2 GLU- 64 23.04 +/- 1.10 0.000% * 0.4211% (0.24 0.02 0.02) = 0.000% T HG2 PRO 116 - HG2 GLU- 64 32.72 +/- 6.62 0.000% * 0.6282% (0.35 0.02 0.02) = 0.000% T HG3 PRO 86 - HG2 GLU- 64 29.04 +/- 0.87 0.000% * 0.4211% (0.24 0.02 0.02) = 0.000% HB2 HIS+ 14 - HG2 GLU- 64 28.14 +/- 1.42 0.000% * 0.3247% (0.18 0.02 0.02) = 0.000% HB3 MET 118 - HG2 GLU- 64 37.56 +/- 8.01 0.000% * 0.3247% (0.18 0.02 0.02) = 0.000% Reference assignment not found: HG3 GLU- 64 - HG3 GLU- 64 Distance limit 3.98 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 2.81 +/- 0.45 100.000% * 96.5399% (0.26 1.89 21.05) = 100.000% kept HD21 ASN 89 - HB3 ASN 57 32.53 +/- 2.96 0.000% * 2.7021% (0.69 0.02 0.02) = 0.000% HN TYR 83 - HB3 ASN 57 26.87 +/- 1.69 0.000% * 0.7580% (0.19 0.02 0.02) = 0.000% Distance limit 4.68 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 2.88 +/- 0.17 99.534% * 94.4646% (0.99 2.74 21.05) = 99.998% kept HA PRO 104 - HB3 ASN 57 11.43 +/- 3.41 0.092% * 0.6663% (0.95 0.02 0.02) = 0.001% HA LYS+ 60 - HB3 ASN 57 8.50 +/- 1.06 0.255% * 0.2131% (0.30 0.02 0.02) = 0.001% HA TRP 51 - HB3 ASN 57 9.64 +/- 1.13 0.098% * 0.1920% (0.27 0.02 0.02) = 0.000% HA SER 27 - HB3 ASN 57 14.87 +/- 1.76 0.008% * 0.3095% (0.44 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASN 57 14.93 +/- 2.06 0.008% * 0.2131% (0.30 0.02 0.02) = 0.000% HA PRO 112 - HB3 ASN 57 22.58 +/- 5.66 0.003% * 0.5767% (0.82 0.02 0.02) = 0.000% HA PRO 116 - HB3 ASN 57 30.12 +/- 6.89 0.001% * 0.5276% (0.75 0.02 0.02) = 0.000% HA THR 95 - HB3 ASN 57 24.31 +/- 1.96 0.000% * 0.6889% (0.98 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 ASN 57 26.23 +/- 2.37 0.000% * 0.3632% (0.52 0.02 0.02) = 0.000% HA ALA 37 - HB3 ASN 57 28.36 +/- 1.50 0.000% * 0.2838% (0.41 0.02 0.02) = 0.000% HA PRO 86 - HB3 ASN 57 31.16 +/- 1.55 0.000% * 0.4742% (0.68 0.02 0.02) = 0.000% HA SER 88 - HB3 ASN 57 32.29 +/- 1.85 0.000% * 0.5528% (0.79 0.02 0.02) = 0.000% HA ALA 91 - HB3 ASN 57 34.18 +/- 1.71 0.000% * 0.4742% (0.68 0.02 0.02) = 0.000% Distance limit 4.35 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 = 5.71, residual support = 76.4: * HN GLU- 18 - HG3 GLU- 18 3.57 +/- 0.16 98.279% * 98.7996% (0.48 5.71 76.43) = 99.996% kept HN GLU- 10 - HG3 GLU- 18 9.90 +/- 2.04 0.752% * 0.4883% (0.68 0.02 0.02) = 0.004% HN GLY 92 - HG3 GLU- 18 9.19 +/- 0.76 0.434% * 0.0962% (0.13 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 109 12.26 +/- 2.11 0.185% * 0.0531% (0.07 0.02 0.02) = 0.000% HN GLU- 10 - HG3 GLU- 54 11.57 +/- 2.77 0.291% * 0.0218% (0.03 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 107 17.08 +/- 3.38 0.045% * 0.0128% (0.02 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 54 16.78 +/- 1.10 0.010% * 0.0155% (0.02 0.02 0.02) = 0.000% HN GLU- 10 - HG3 GLU- 109 33.63 +/- 4.23 0.000% * 0.0972% (0.14 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 18 43.31 +/- 5.55 0.000% * 0.2668% (0.37 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 54 31.05 +/- 6.22 0.001% * 0.0119% (0.02 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 109 36.52 +/- 3.59 0.000% * 0.0689% (0.10 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 54 22.99 +/- 1.51 0.002% * 0.0043% (0.01 0.02 0.02) = 0.000% HN GLU- 10 - HG3 GLU- 107 33.39 +/- 4.23 0.000% * 0.0234% (0.03 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 107 35.80 +/- 3.52 0.000% * 0.0166% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 109 43.83 +/- 3.49 0.000% * 0.0191% (0.03 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 107 42.77 +/- 3.35 0.000% * 0.0046% (0.01 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1814 (8.22, 2.46, 36.88 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 5.69, residual support = 104.8: * HN GLU- 45 - HG3 GLU- 45 3.22 +/- 0.27 99.464% * 97.0171% (0.68 5.69 104.83) = 99.998% kept HN SER 49 - HG3 GLU- 45 8.14 +/- 0.49 0.436% * 0.4303% (0.86 0.02 0.02) = 0.002% HN LEU 67 - HG3 GLU- 45 11.09 +/- 0.45 0.064% * 0.3009% (0.60 0.02 0.02) = 0.000% HN LYS+ 81 - HG3 GLU- 45 13.51 +/- 0.57 0.021% * 0.3009% (0.60 0.02 0.02) = 0.000% HN GLY 58 - HG3 GLU- 45 15.46 +/- 1.03 0.009% * 0.3602% (0.72 0.02 0.02) = 0.000% HN VAL 105 - HG3 GLU- 45 19.77 +/- 1.56 0.002% * 0.4449% (0.89 0.02 0.02) = 0.000% HN VAL 94 - HG3 GLU- 45 23.57 +/- 0.64 0.001% * 0.4579% (0.91 0.02 0.02) = 0.000% HN ALA 11 - HG3 GLU- 45 24.41 +/- 0.92 0.001% * 0.3791% (0.75 0.02 0.02) = 0.000% HN THR 106 - HG3 GLU- 45 20.86 +/- 2.04 0.002% * 0.0671% (0.13 0.02 0.02) = 0.000% HN GLU- 12 - HG3 GLU- 45 26.50 +/- 1.33 0.000% * 0.2415% (0.48 0.02 0.02) = 0.000% Distance limit 4.76 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 = 0.484, support = 5.41, residual support = 104.8: * HN GLU- 45 - HG2 GLU- 45 2.32 +/- 0.37 99.843% * 95.1821% (0.48 5.41 104.83) = 99.999% kept HN SER 49 - HG2 GLU- 45 7.46 +/- 0.58 0.128% * 0.7081% (0.97 0.02 0.02) = 0.001% HN LEU 67 - HG2 GLU- 45 9.93 +/- 0.61 0.021% * 0.5785% (0.80 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 GLU- 45 13.46 +/- 0.89 0.004% * 0.5785% (0.80 0.02 0.02) = 0.000% HN GLY 58 - HG2 GLU- 45 14.37 +/- 1.10 0.002% * 0.6479% (0.89 0.02 0.02) = 0.000% HN VAL 105 - HG2 GLU- 45 18.77 +/- 1.65 0.001% * 0.5246% (0.72 0.02 0.02) = 0.000% HN THR 106 - HG2 GLU- 45 20.00 +/- 1.95 0.001% * 0.1801% (0.25 0.02 0.02) = 0.000% HN VAL 94 - HG2 GLU- 45 22.79 +/- 1.04 0.000% * 0.5521% (0.76 0.02 0.02) = 0.000% HN ALA 11 - HG2 GLU- 45 23.62 +/- 1.37 0.000% * 0.4090% (0.56 0.02 0.02) = 0.000% HN GLU- 12 - HG2 GLU- 45 25.70 +/- 1.74 0.000% * 0.4962% (0.68 0.02 0.02) = 0.000% HN ASP- 115 - HG2 GLU- 45 36.06 +/- 5.85 0.000% * 0.1430% (0.20 0.02 0.02) = 0.000% Distance limit 5.03 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 = 0.544, support = 4.44, residual support = 76.4: * O HA GLU- 18 - HG3 GLU- 18 3.62 +/- 0.07 99.879% * 97.9736% (0.54 4.44 76.43) = 100.000% kept HA ASN 15 - HG3 GLU- 18 11.59 +/- 0.56 0.098% * 0.2807% (0.35 0.02 0.02) = 0.000% HB THR 39 - HG3 GLU- 18 15.64 +/- 0.49 0.016% * 0.4142% (0.51 0.02 0.02) = 0.000% HA LEU 23 - HG3 GLU- 18 18.78 +/- 0.22 0.005% * 0.6693% (0.82 0.02 0.02) = 0.000% HA LEU 23 - HG3 GLU- 109 23.84 +/- 2.82 0.002% * 0.2454% (0.30 0.02 0.02) = 0.000% HB THR 39 - HG3 GLU- 109 32.94 +/- 3.13 0.000% * 0.1519% (0.19 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 109 37.46 +/- 3.49 0.000% * 0.1620% (0.20 0.02 0.02) = 0.000% HA ASN 15 - HG3 GLU- 109 37.98 +/- 2.93 0.000% * 0.1029% (0.13 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1818 (4.80, 1.89, 37.06 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 5.69, residual support = 76.4: * O HA GLU- 18 - HG2 GLU- 18 3.31 +/- 0.24 99.868% * 98.9269% (0.63 5.69 76.43) = 100.000% kept HA ASN 15 - HG2 GLU- 18 10.30 +/- 0.41 0.119% * 0.2208% (0.40 0.02 0.02) = 0.000% HB THR 39 - HG2 GLU- 18 16.28 +/- 0.32 0.008% * 0.3258% (0.59 0.02 0.02) = 0.000% HA LEU 23 - HG2 GLU- 18 17.89 +/- 0.29 0.004% * 0.5265% (0.96 0.02 0.02) = 0.000% Distance limit 4.88 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 = 4.15, residual support = 104.8: * O HA GLU- 45 - HG2 GLU- 45 3.00 +/- 0.48 99.960% * 96.7649% (0.99 4.15 104.83) = 100.000% kept HD3 PRO 35 - HG2 GLU- 45 13.72 +/- 1.36 0.030% * 0.3419% (0.72 0.02 0.02) = 0.000% HB3 SER 77 - HG2 GLU- 45 16.98 +/- 0.36 0.004% * 0.4454% (0.94 0.02 0.02) = 0.000% HB3 SER 27 - HG2 GLU- 45 19.19 +/- 1.39 0.003% * 0.4698% (0.99 0.02 0.02) = 0.000% HB2 SER 85 - HG2 GLU- 45 21.78 +/- 1.40 0.001% * 0.4346% (0.92 0.02 0.02) = 0.000% HD2 PRO 86 - HG2 GLU- 45 22.36 +/- 1.21 0.001% * 0.2665% (0.56 0.02 0.02) = 0.000% HB3 SER 88 - HG2 GLU- 45 26.38 +/- 2.28 0.001% * 0.4222% (0.89 0.02 0.02) = 0.000% HA2 GLY 114 - HG2 GLU- 45 34.77 +/- 5.43 0.000% * 0.4454% (0.94 0.02 0.02) = 0.000% HD2 PRO 116 - HG2 GLU- 45 36.98 +/- 6.41 0.000% * 0.3046% (0.64 0.02 0.02) = 0.000% HA LYS+ 117 - HG2 GLU- 45 40.05 +/- 8.23 0.000% * 0.1048% (0.22 0.02 0.02) = 0.000% Distance limit 4.93 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 = 104.8: * O T HG3 GLU- 45 - HG2 GLU- 45 1.75 +/- 0.00 100.000% * 99.7284% (0.88 3.87 104.83) = 100.000% kept T HG2 PRO 112 - HG2 GLU- 45 30.50 +/- 5.00 0.000% * 0.2716% (0.46 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.924, support = 3.88, residual support = 76.4: * O HG3 GLU- 18 - HG2 GLU- 18 1.75 +/- 0.00 99.936% * 95.4334% (0.92 3.88 76.43) = 100.000% kept HG3 GLU- 10 - HG2 GLU- 18 10.60 +/- 3.38 0.049% * 0.1295% (0.24 0.02 0.02) = 0.000% T HG3 GLN 16 - HG2 GLU- 18 8.95 +/- 1.38 0.010% * 0.1444% (0.27 0.02 0.02) = 0.000% T HG3 MET 97 - HG2 GLU- 18 13.09 +/- 0.63 0.001% * 0.5195% (0.98 0.02 0.02) = 0.000% HB2 GLU- 50 - HG2 GLU- 18 13.19 +/- 0.52 0.001% * 0.5092% (0.96 0.02 0.02) = 0.000% HB3 ASN 15 - HG2 GLU- 18 10.64 +/- 1.40 0.003% * 0.0802% (0.15 0.02 0.02) = 0.000% HB2 PRO 52 - HG2 GLU- 18 14.12 +/- 0.69 0.000% * 0.3970% (0.75 0.02 0.02) = 0.000% HB3 GLU- 45 - HG2 GLU- 18 17.75 +/- 0.79 0.000% * 0.1772% (0.33 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 GLU- 18 21.81 +/- 0.99 0.000% * 0.5195% (0.98 0.02 0.02) = 0.000% T HG3 GLN 102 - HG2 GLU- 18 26.28 +/- 1.29 0.000% * 0.4507% (0.85 0.02 0.02) = 0.000% HG3 GLU- 109 - HG2 GLU- 18 37.51 +/- 3.82 0.000% * 0.3970% (0.75 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 GLU- 18 41.58 +/- 5.41 0.000% * 0.5194% (0.98 0.02 0.02) = 0.000% T HG3 MET 126 - HG2 GLU- 18 67.01 +/-16.05 0.000% * 0.5092% (0.96 0.02 0.02) = 0.000% T HG2 MET 126 - HG2 GLU- 18 67.06 +/-16.37 0.000% * 0.2136% (0.40 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.683, support = 3.37, residual support = 28.2: * QG2 VAL 62 - HG2 GLU- 45 2.62 +/- 0.82 99.725% * 97.0169% (0.68 3.37 28.17) = 99.998% kept QG2 ILE 29 - HG2 GLU- 45 11.01 +/- 1.02 0.123% * 0.6996% (0.83 0.02 0.02) = 0.001% QG2 VAL 99 - HG2 GLU- 45 10.68 +/- 0.58 0.094% * 0.8357% (0.99 0.02 0.02) = 0.001% QG2 VAL 73 - HG2 GLU- 45 12.73 +/- 0.52 0.019% * 0.6707% (0.80 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 GLU- 45 14.17 +/- 0.95 0.021% * 0.2585% (0.31 0.02 0.02) = 0.000% QG1 VAL 105 - HG2 GLU- 45 14.13 +/- 2.18 0.012% * 0.2857% (0.34 0.02 0.02) = 0.000% QG2 VAL 105 - HG2 GLU- 45 15.75 +/- 2.35 0.006% * 0.2329% (0.28 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1825 (9.09, 2.27, 36.54 ppm): 8 chemical-shift based assignments, quality = 0.196, support = 4.13, residual support = 23.4: * HN GLU- 54 - HG3 GLU- 54 2.94 +/- 0.58 99.111% * 96.0013% (0.20 4.13 23.39) = 99.998% kept HN GLU- 54 - HG3 GLU- 10 11.85 +/- 4.99 0.808% * 0.1805% (0.08 0.02 0.02) = 0.002% HN LYS+ 66 - HG3 GLU- 75 10.40 +/- 0.71 0.073% * 1.1018% (0.46 0.02 0.02) = 0.001% HN LYS+ 66 - HG3 GLU- 54 16.71 +/- 1.74 0.005% * 0.6036% (0.25 0.02 0.02) = 0.000% HN LYS+ 66 - HG3 GLU- 107 19.54 +/- 2.10 0.001% * 0.5811% (0.24 0.02 0.02) = 0.000% HN GLU- 54 - HG3 GLU- 75 23.85 +/- 1.03 0.001% * 0.8495% (0.36 0.02 0.02) = 0.000% HN GLU- 54 - HG3 GLU- 107 24.99 +/- 4.88 0.001% * 0.4481% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - HG3 GLU- 10 21.65 +/- 2.11 0.001% * 0.2341% (0.10 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1826 (8.96, 1.37, 36.77 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 2.31, residual support = 6.05: HN MET 97 - HB3 LYS+ 20 2.86 +/- 0.28 79.034% * 97.1432% (0.98 2.31 6.06) = 99.878% kept * HN PHE 21 - HB3 LYS+ 20 3.97 +/- 0.15 11.847% * 0.3803% (0.44 0.02 9.51) = 0.059% HN THR 96 - HB3 LYS+ 20 4.63 +/- 0.20 4.795% * 0.4803% (0.56 0.02 2.69) = 0.030% HN ARG+ 22 - HB3 LYS+ 20 4.89 +/- 0.20 3.387% * 0.5488% (0.64 0.02 0.02) = 0.024% HN LEU 17 - HB3 LYS+ 20 6.82 +/- 0.38 0.557% * 0.8315% (0.97 0.02 0.02) = 0.006% HN ILE 19 - HB3 LYS+ 20 7.13 +/- 0.16 0.380% * 0.6160% (0.72 0.02 28.72) = 0.003% Reference assignment eliminated. Distance limit 5.15 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 = 0.907, support = 3.5, residual support = 11.3: * HN GLU- 109 - HG3 GLU- 109 2.62 +/- 0.16 84.225% * 95.3875% (0.91 3.51 11.32) = 99.942% kept HN LYS+ 108 - HG3 GLU- 109 4.42 +/- 0.29 4.020% * 0.5552% (0.93 0.02 9.46) = 0.028% HN LYS+ 108 - HG3 GLU- 107 4.23 +/- 0.75 9.077% * 0.2094% (0.35 0.02 3.81) = 0.024% HN GLU- 109 - HG3 GLU- 107 7.32 +/- 1.54 2.659% * 0.2053% (0.34 0.02 0.02) = 0.007% HN ALA 103 - HG3 GLU- 109 17.36 +/- 2.20 0.002% * 0.5639% (0.94 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 107 14.22 +/- 1.19 0.004% * 0.2127% (0.35 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 54 13.32 +/- 1.37 0.008% * 0.0827% (0.14 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 10 16.07 +/- 2.26 0.003% * 0.1308% (0.22 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 10 21.18 +/- 2.52 0.001% * 0.2118% (0.35 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 54 20.33 +/- 1.80 0.001% * 0.1807% (0.30 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 109 32.38 +/- 4.78 0.000% * 0.4178% (0.70 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 109 23.72 +/- 4.34 0.000% * 0.2579% (0.43 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 54 20.53 +/- 1.28 0.000% * 0.1339% (0.22 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 107 23.29 +/- 4.36 0.000% * 0.0973% (0.16 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 54 25.80 +/- 4.28 0.000% * 0.1779% (0.30 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 107 29.74 +/- 4.11 0.000% * 0.1576% (0.26 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 54 26.37 +/- 4.27 0.000% * 0.1744% (0.29 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 10 28.04 +/- 2.92 0.000% * 0.2859% (0.48 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 10 34.84 +/- 5.29 0.000% * 0.2815% (0.47 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 10 35.50 +/- 5.59 0.000% * 0.2759% (0.46 0.02 0.02) = 0.000% Distance limit 4.60 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 = 0.143, support = 4.87, residual support = 26.0: * HN GLU- 50 - HG3 GLU- 50 3.41 +/- 0.36 99.834% * 88.1681% (0.14 4.87 26.04) = 99.998% kept HN GLU- 50 - HG3 GLU- 56 12.68 +/- 1.22 0.052% * 2.2919% (0.90 0.02 0.02) = 0.001% HN GLU- 109 - HG3 GLU- 56 20.15 +/- 5.13 0.011% * 2.0237% (0.80 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 56 19.79 +/- 5.18 0.017% * 1.1793% (0.47 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 56 17.05 +/- 1.72 0.009% * 1.8516% (0.73 0.02 0.02) = 0.000% HN VAL 99 - HG3 GLU- 56 14.65 +/- 1.83 0.032% * 0.3738% (0.15 0.02 0.02) = 0.000% HN GLY 114 - HG3 GLU- 56 26.63 +/- 6.61 0.002% * 1.2747% (0.50 0.02 0.02) = 0.000% HN VAL 99 - HG3 GLU- 50 13.79 +/- 1.18 0.031% * 0.0591% (0.02 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 56 23.67 +/- 2.07 0.001% * 0.5394% (0.21 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 50 20.69 +/- 0.95 0.002% * 0.2925% (0.12 0.02 0.02) = 0.000% HN ASN 76 - HG3 GLU- 56 26.79 +/- 1.37 0.001% * 0.9960% (0.39 0.02 0.02) = 0.000% HN ASN 76 - HG3 GLU- 50 19.45 +/- 0.83 0.003% * 0.1573% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 50 26.93 +/- 4.00 0.001% * 0.3197% (0.13 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 50 20.94 +/- 1.13 0.002% * 0.0852% (0.03 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 50 25.99 +/- 4.09 0.001% * 0.1863% (0.07 0.02 0.02) = 0.000% HN GLY 114 - HG3 GLU- 50 32.82 +/- 5.20 0.000% * 0.2014% (0.08 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1829 (4.74, 1.37, 36.77 ppm): 4 chemical-shift based assignments, quality = 0.666, support = 2.77, residual support = 33.9: * O HA LYS+ 20 - HB3 LYS+ 20 2.94 +/- 0.06 99.964% * 99.0801% (0.67 2.77 33.93) = 100.000% kept HA2 GLY 30 - HB3 LYS+ 20 11.55 +/- 0.67 0.030% * 0.3915% (0.36 0.02 0.02) = 0.000% HA THR 39 - HB3 LYS+ 20 15.01 +/- 0.31 0.006% * 0.3220% (0.30 0.02 0.02) = 0.000% HA THR 61 - HB3 LYS+ 20 20.21 +/- 0.48 0.001% * 0.2064% (0.19 0.02 0.02) = 0.000% Distance limit 4.88 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 = 0.117, support = 3.0, residual support = 26.0: * O HA GLU- 50 - HG3 GLU- 50 2.48 +/- 0.42 99.775% * 80.2008% (0.12 3.00 26.04) = 99.997% kept HB THR 24 - HG3 GLU- 56 10.41 +/- 2.61 0.161% * 0.9490% (0.21 0.02 0.02) = 0.002% HA GLU- 50 - HG3 GLU- 56 12.42 +/- 1.45 0.009% * 3.7722% (0.82 0.02 0.02) = 0.000% HA ILE 100 - HG3 GLU- 56 13.66 +/- 1.94 0.009% * 2.7636% (0.60 0.02 0.02) = 0.000% HA GLN 102 - HG3 GLU- 56 15.91 +/- 1.85 0.003% * 2.7636% (0.60 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 50 9.90 +/- 0.66 0.031% * 0.1840% (0.04 0.02 0.02) = 0.000% HA ILE 100 - HG3 GLU- 50 15.51 +/- 1.07 0.006% * 0.3917% (0.09 0.02 0.02) = 0.000% HA LYS+ 111 - HG3 GLU- 56 22.99 +/- 5.87 0.002% * 0.8473% (0.18 0.02 0.02) = 0.000% HA GLN 102 - HG3 GLU- 50 19.17 +/- 0.95 0.001% * 0.3917% (0.09 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 56 21.36 +/- 1.45 0.000% * 1.2982% (0.28 0.02 0.02) = 0.000% HA MET 118 - HG3 GLU- 56 34.83 +/- 8.56 0.000% * 3.4132% (0.74 0.02 0.02) = 0.000% HB THR 24 - HG3 GLU- 50 17.49 +/- 1.08 0.003% * 0.1345% (0.03 0.02 0.02) = 0.000% HA MET 126 - HG3 GLU- 56 52.61 +/-11.23 0.000% * 2.0023% (0.44 0.02 0.02) = 0.000% HA LYS+ 111 - HG3 GLU- 50 29.14 +/- 4.34 0.000% * 0.1201% (0.03 0.02 0.02) = 0.000% HA MET 118 - HG3 GLU- 50 40.69 +/- 7.46 0.000% * 0.4838% (0.11 0.02 0.02) = 0.000% HA MET 126 - HG3 GLU- 50 56.82 +/-12.09 0.000% * 0.2838% (0.06 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 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 = 104.8: * O T HG2 GLU- 45 - HG3 GLU- 45 1.75 +/- 0.00 99.975% * 96.8970% (0.91 3.87 104.83) = 100.000% kept HB3 LEU 43 - HG3 GLU- 45 8.23 +/- 0.53 0.010% * 0.2252% (0.41 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 45 9.50 +/- 0.39 0.004% * 0.4218% (0.77 0.02 0.02) = 0.000% HB VAL 47 - HG3 GLU- 45 8.24 +/- 0.53 0.010% * 0.1551% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 78 - HG3 GLU- 45 15.56 +/- 0.47 0.000% * 0.2252% (0.41 0.02 0.02) = 0.000% HB VAL 105 - HG3 GLU- 45 19.32 +/- 2.76 0.000% * 0.4638% (0.84 0.02 0.02) = 0.000% HB2 ASP- 28 - HG3 GLU- 45 19.67 +/- 0.73 0.000% * 0.4506% (0.82 0.02 0.02) = 0.000% HB2 GLU- 56 - HG3 GLU- 45 20.36 +/- 1.25 0.000% * 0.3648% (0.66 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 45 30.95 +/- 5.06 0.000% * 0.4515% (0.82 0.02 0.02) = 0.000% HB VAL 87 - HG3 GLU- 45 26.92 +/- 1.13 0.000% * 0.3451% (0.63 0.02 0.02) = 0.000% Distance limit 3.56 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 = 4.33, residual support = 33.9: * O HG3 LYS+ 20 - HB3 LYS+ 20 2.93 +/- 0.14 100.000% *100.0000% (0.75 4.33 33.93) = 100.000% kept Distance limit 4.26 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 = 0.416, support = 3.37, residual support = 28.2: * QG2 VAL 62 - HG3 GLU- 45 3.09 +/- 0.30 99.873% * 96.6957% (0.42 3.37 28.17) = 99.999% kept QG2 VAL 99 - HG3 GLU- 45 11.78 +/- 0.54 0.039% * 1.2099% (0.88 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 GLU- 45 11.71 +/- 0.60 0.045% * 0.7758% (0.56 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 GLU- 45 13.53 +/- 0.44 0.016% * 0.7241% (0.53 0.02 0.02) = 0.000% QG1 VAL 105 - HG3 GLU- 45 14.91 +/- 2.18 0.012% * 0.2240% (0.16 0.02 0.02) = 0.000% QD1 LEU 17 - HG3 GLU- 45 14.94 +/- 0.54 0.010% * 0.1973% (0.14 0.02 0.02) = 0.000% QG2 VAL 105 - HG3 GLU- 45 16.51 +/- 2.34 0.007% * 0.1731% (0.13 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1849 (0.69, 1.37, 36.75 ppm): 9 chemical-shift based assignments, quality = 0.472, support = 1.11, residual support = 2.67: * T QG2 THR 96 - HB3 LYS+ 20 2.74 +/- 0.42 77.319% * 79.2170% (0.48 1.12 2.69) = 98.935% kept T QG2 VAL 94 - HB3 LYS+ 20 3.77 +/- 0.49 22.107% * 2.9063% (0.98 0.02 2.10) = 1.038% QD1 ILE 19 - HB3 LYS+ 20 6.90 +/- 0.28 0.342% * 2.9063% (0.98 0.02 28.72) = 0.016% HG12 ILE 19 - HB3 LYS+ 20 7.83 +/- 0.41 0.178% * 2.8870% (0.97 0.02 28.72) = 0.008% QG2 ILE 68 - HB3 LYS+ 20 9.79 +/- 0.34 0.040% * 2.9063% (0.98 0.02 0.02) = 0.002% QG1 VAL 65 - HB3 LYS+ 20 12.96 +/- 0.38 0.008% * 2.0008% (0.67 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LYS+ 20 15.00 +/- 0.35 0.003% * 2.5053% (0.84 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 20 15.83 +/- 0.44 0.002% * 2.9042% (0.98 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LYS+ 20 16.47 +/- 1.05 0.002% * 1.7667% (0.59 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1850 (8.82, 1.59, 36.42 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.04, residual support = 32.8: * O HN LYS+ 32 - HB3 LYS+ 32 3.88 +/- 0.05 99.984% * 98.7487% (0.95 3.04 32.77) = 100.000% kept HN ASN 57 - HB3 LYS+ 32 18.74 +/- 1.78 0.010% * 0.6194% (0.90 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 LYS+ 32 19.58 +/- 0.46 0.006% * 0.6319% (0.92 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1851 (8.76, 2.33, 36.49 ppm): 6 chemical-shift based assignments, quality = 0.145, support = 4.49, residual support = 35.8: HN GLU- 56 - HG3 GLU- 56 2.73 +/- 0.54 99.975% * 96.0433% (0.14 4.49 35.76) = 100.000% kept HN ILE 101 - HG3 GLU- 56 12.81 +/- 1.83 0.022% * 0.4733% (0.16 0.02 0.02) = 0.000% HN VAL 62 - HG3 GLU- 56 18.53 +/- 0.99 0.001% * 1.3753% (0.46 0.02 0.02) = 0.000% HN PHE 34 - HG3 GLU- 56 23.13 +/- 1.21 0.001% * 1.3601% (0.46 0.02 0.02) = 0.000% HN THR 95 - HG3 GLU- 56 23.39 +/- 1.38 0.000% * 0.4733% (0.16 0.02 0.02) = 0.000% HN SER 69 - HG3 GLU- 56 22.93 +/- 1.74 0.001% * 0.2746% (0.09 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1852 (8.75, 2.06, 36.20 ppm): 5 chemical-shift based assignments, quality = 0.61, support = 7.25, residual support = 152.4: * O HN ILE 101 - HB ILE 101 2.23 +/- 0.06 99.973% * 98.9751% (0.61 7.25 152.44) = 100.000% kept HN GLU- 56 - HB ILE 101 9.74 +/- 1.18 0.022% * 0.2559% (0.57 0.02 0.02) = 0.000% HN VAL 62 - HB ILE 101 11.76 +/- 0.23 0.005% * 0.3895% (0.87 0.02 0.02) = 0.000% HN PHE 34 - HB ILE 101 20.79 +/- 0.41 0.000% * 0.3224% (0.72 0.02 0.02) = 0.000% HN THR 95 - HB ILE 101 20.09 +/- 0.30 0.000% * 0.0571% (0.13 0.02 0.02) = 0.000% Distance limit 4.77 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 = 0.109, support = 1.87, residual support = 6.91: HN GLU- 107 - HG3 GLU- 107 3.58 +/- 0.55 70.748% * 32.8478% (0.16 2.76 10.18) = 67.933% kept HN ARG+ 53 - HG3 GLU- 54 4.79 +/- 0.68 19.094% * 57.1277% (0.31 2.51 45.52) = 31.887% HN ARG+ 53 - HG3 GLU- 10 10.74 +/- 5.10 6.870% * 0.6858% (0.46 0.02 0.02) = 0.138% HN LEU 74 - HG3 GLU- 75 7.13 +/- 0.55 1.381% * 0.9222% (0.62 0.02 35.43) = 0.037% HN GLY 92 - HG3 GLU- 10 13.79 +/- 4.55 0.604% * 0.1776% (0.12 0.02 0.02) = 0.003% HN GLU- 107 - HG3 GLU- 109 7.08 +/- 0.85 1.291% * 0.0573% (0.04 0.02 0.02) = 0.002% HN LEU 74 - HG3 GLU- 10 22.54 +/- 1.82 0.001% * 0.8048% (0.54 0.02 0.02) = 0.000% HN LEU 74 - HG3 GLU- 54 21.45 +/- 1.63 0.002% * 0.5345% (0.36 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 GLU- 75 24.11 +/- 0.97 0.001% * 0.7859% (0.53 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 GLU- 107 26.29 +/- 5.02 0.001% * 0.4855% (0.33 0.02 0.02) = 0.000% HN LEU 74 - HG3 GLU- 107 26.40 +/- 3.43 0.000% * 0.5698% (0.39 0.02 0.02) = 0.000% HN GLU- 107 - HG3 GLU- 54 24.84 +/- 3.89 0.001% * 0.2237% (0.15 0.02 0.02) = 0.000% HN GLU- 107 - HG3 GLU- 75 25.34 +/- 2.06 0.001% * 0.3859% (0.26 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 107 27.59 +/- 6.08 0.001% * 0.1766% (0.12 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 54 22.99 +/- 1.51 0.001% * 0.1179% (0.08 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 GLU- 109 25.89 +/- 4.29 0.001% * 0.1168% (0.08 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 75 26.07 +/- 0.86 0.000% * 0.2035% (0.14 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 54 47.87 +/-12.77 0.000% * 0.4328% (0.29 0.02 0.02) = 0.000% HN GLU- 107 - HG3 GLU- 10 34.10 +/- 4.76 0.000% * 0.3368% (0.23 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 109 23.57 +/- 3.76 0.001% * 0.0425% (0.03 0.02 0.02) = 0.000% HN LEU 74 - HG3 GLU- 109 29.20 +/- 3.69 0.000% * 0.1370% (0.09 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 107 39.51 +/- 7.82 0.000% * 0.4613% (0.31 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 54 37.84 +/- 8.74 0.000% * 0.1657% (0.11 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 75 53.26 +/-14.76 0.000% * 0.7467% (0.50 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 10 54.32 +/-13.91 0.000% * 0.6516% (0.44 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 75 44.22 +/- 9.60 0.000% * 0.2859% (0.19 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 109 36.26 +/- 5.59 0.000% * 0.1110% (0.07 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 10 45.48 +/- 9.51 0.000% * 0.2495% (0.17 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 107 42.77 +/- 3.35 0.000% * 0.1257% (0.08 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 109 43.83 +/- 3.49 0.000% * 0.0302% (0.02 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1854 (8.20, 1.59, 36.43 ppm): 7 chemical-shift based assignments, quality = 0.827, support = 3.9, residual support = 19.3: * HN ALA 33 - HB3 LYS+ 32 3.35 +/- 0.05 99.785% * 98.2119% (0.83 3.90 19.31) = 99.999% kept HN ALA 11 - HB3 LYS+ 32 12.44 +/- 1.31 0.048% * 0.4433% (0.73 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 32 12.99 +/- 0.34 0.030% * 0.4845% (0.80 0.02 0.02) = 0.000% HN GLN 16 - HB3 LYS+ 32 11.32 +/- 0.61 0.072% * 0.1016% (0.17 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 32 11.69 +/- 0.36 0.056% * 0.0785% (0.13 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 32 15.52 +/- 0.47 0.010% * 0.3284% (0.54 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 32 28.08 +/- 2.08 0.000% * 0.3518% (0.58 0.02 0.02) = 0.000% Distance limit 4.83 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 = 0.366, support = 2.4, residual support = 10.4: * QE PHE 34 - HB3 LYS+ 32 3.94 +/- 0.20 52.634% * 50.5883% (0.55 3.63 15.70) = 66.061% kept HZ PHE 34 - HB3 LYS+ 32 4.46 +/- 0.33 28.016% * 48.7679% (0.55 3.50 15.70) = 33.898% QD PHE 34 - HB3 LYS+ 32 4.65 +/- 0.20 19.339% * 0.0862% (0.17 0.02 15.70) = 0.041% HZ2 TRP 51 - HB3 LYS+ 32 16.64 +/- 0.34 0.009% * 0.2788% (0.55 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LYS+ 32 22.89 +/- 1.02 0.001% * 0.2788% (0.55 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1856 (4.49, 1.59, 36.43 ppm): 9 chemical-shift based assignments, quality = 0.919, support = 4.31, residual support = 32.8: * O HA LYS+ 32 - HB3 LYS+ 32 2.67 +/- 0.05 99.916% * 97.6935% (0.92 4.31 32.77) = 100.000% kept HA GLU- 50 - HB3 LYS+ 32 8.85 +/- 0.42 0.079% * 0.0664% (0.13 0.02 0.02) = 0.000% HB THR 79 - HB3 LYS+ 32 15.78 +/- 0.56 0.002% * 0.2778% (0.56 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 LYS+ 32 17.80 +/- 0.82 0.001% * 0.1515% (0.31 0.02 0.02) = 0.000% HA ILE 100 - HB3 LYS+ 32 19.76 +/- 0.31 0.001% * 0.2778% (0.56 0.02 0.02) = 0.000% HA SER 77 - HB3 LYS+ 32 21.36 +/- 0.47 0.000% * 0.4401% (0.89 0.02 0.02) = 0.000% HA GLN 102 - HB3 LYS+ 32 24.58 +/- 0.33 0.000% * 0.2778% (0.56 0.02 0.02) = 0.000% HA CYS 123 - HB3 LYS+ 32 54.44 +/-12.25 0.000% * 0.4401% (0.89 0.02 0.02) = 0.000% HA MET 126 - HB3 LYS+ 32 61.75 +/-13.78 0.000% * 0.3750% (0.76 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.957, support = 2.42, residual support = 12.3: O HA GLU- 10 - HG3 GLU- 10 2.72 +/- 0.46 28.099% * 82.9903% (0.96 2.43 12.39) = 99.429% kept O HA GLU- 54 - HG3 GLU- 54 2.97 +/- 0.54 20.277% * 0.2565% (0.36 0.02 23.39) = 0.222% O T HA GLU- 107 - HG3 GLU- 107 3.05 +/- 0.74 21.986% * 0.1445% (0.20 0.02 10.18) = 0.135% T HA LYS+ 108 - HG3 GLU- 109 3.00 +/- 0.05 10.945% * 0.2349% (0.33 0.02 9.46) = 0.110% O HA GLU- 109 - HG3 GLU- 109 3.36 +/- 0.18 5.552% * 0.1898% (0.27 0.02 11.32) = 0.045% O T HA GLU- 75 - HG3 GLU- 75 3.24 +/- 0.41 10.298% * 0.0598% (0.08 0.02 29.13) = 0.026% T HA LYS+ 108 - HG3 GLU- 107 5.47 +/- 1.28 1.543% * 0.2942% (0.42 0.02 3.81) = 0.019% HA ALA 11 - HG3 GLU- 10 5.56 +/- 0.71 0.369% * 0.4175% (0.59 0.02 5.70) = 0.007% T HA ASN 76 - HG3 GLU- 75 5.73 +/- 0.73 0.458% * 0.1413% (0.20 0.02 0.02) = 0.003% HA GLU- 12 - HG3 GLU- 10 7.26 +/- 1.13 0.100% * 0.3351% (0.47 0.02 0.02) = 0.001% HA GLU- 109 - HG3 GLU- 107 7.94 +/- 1.18 0.090% * 0.2377% (0.34 0.02 0.02) = 0.001% T HA GLU- 107 - HG3 GLU- 109 6.31 +/- 0.65 0.159% * 0.1154% (0.16 0.02 0.02) = 0.001% T HA GLU- 10 - HG3 GLU- 54 11.99 +/- 4.25 0.063% * 0.2565% (0.36 0.02 0.02) = 0.001% HA GLU- 54 - HG3 GLU- 10 13.91 +/- 5.15 0.011% * 0.6823% (0.96 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 75 8.69 +/- 1.03 0.024% * 0.2633% (0.37 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 54 13.17 +/- 3.80 0.009% * 0.1569% (0.22 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 107 15.38 +/- 3.62 0.002% * 0.2479% (0.35 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 54 14.19 +/- 1.29 0.001% * 0.2448% (0.35 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 54 15.07 +/- 1.90 0.001% * 0.2161% (0.30 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 10 18.06 +/- 2.79 0.000% * 0.6512% (0.92 0.02 0.02) = 0.000% T HA GLU- 12 - HG3 GLU- 54 15.16 +/- 3.21 0.001% * 0.1260% (0.18 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 109 16.85 +/- 3.03 0.001% * 0.1980% (0.28 0.02 0.02) = 0.000% T HA GLU- 64 - HG3 GLU- 75 12.10 +/- 0.83 0.003% * 0.0532% (0.07 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 75 15.62 +/- 0.90 0.001% * 0.2243% (0.32 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 GLU- 10 17.78 +/- 2.29 0.000% * 0.2943% (0.42 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 109 21.82 +/- 5.21 0.000% * 0.2242% (0.32 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 107 21.89 +/- 5.15 0.000% * 0.2808% (0.40 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 75 17.61 +/- 0.90 0.000% * 0.2541% (0.36 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 54 15.69 +/- 1.27 0.001% * 0.1106% (0.16 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 10 21.41 +/- 1.15 0.000% * 0.6748% (0.95 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 10 22.37 +/- 3.06 0.000% * 0.5750% (0.81 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 107 24.22 +/- 5.06 0.000% * 0.2942% (0.42 0.02 0.02) = 0.000% T HA GLU- 64 - HG3 GLU- 107 15.88 +/- 1.70 0.001% * 0.0587% (0.08 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 75 17.55 +/- 0.93 0.000% * 0.1148% (0.16 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 75 15.20 +/- 0.75 0.001% * 0.0363% (0.05 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 54 21.66 +/- 1.43 0.000% * 0.2536% (0.36 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 109 23.90 +/- 3.95 0.000% * 0.2349% (0.33 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 10 21.22 +/- 3.24 0.000% * 0.0932% (0.13 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 GLU- 107 24.19 +/- 4.97 0.000% * 0.1269% (0.18 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 GLU- 109 24.10 +/- 5.22 0.000% * 0.1013% (0.14 0.02 0.02) = 0.000% T HA LYS+ 108 - HG3 GLU- 54 25.90 +/- 4.19 0.000% * 0.2565% (0.36 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 109 18.54 +/- 2.28 0.000% * 0.0469% (0.07 0.02 0.02) = 0.000% T HA ASN 119 - HG3 GLU- 107 32.40 +/- 6.67 0.000% * 0.1445% (0.20 0.02 0.02) = 0.000% T HA GLU- 64 - HG3 GLU- 54 19.70 +/- 1.80 0.000% * 0.0512% (0.07 0.02 0.02) = 0.000% T HA GLU- 10 - HG3 GLU- 75 25.09 +/- 1.10 0.000% * 0.2662% (0.38 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 107 26.80 +/- 3.14 0.000% * 0.2910% (0.41 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 75 25.48 +/- 1.09 0.000% * 0.2662% (0.38 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 54 26.51 +/- 4.12 0.000% * 0.2072% (0.29 0.02 0.02) = 0.000% T HA GLU- 107 - HG3 GLU- 54 25.61 +/- 3.96 0.000% * 0.1260% (0.18 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 10 28.23 +/- 1.77 0.000% * 0.3622% (0.51 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 10 24.65 +/- 1.54 0.000% * 0.1533% (0.22 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 109 28.29 +/- 3.55 0.000% * 0.2323% (0.33 0.02 0.02) = 0.000% T HA LYS+ 108 - HG3 GLU- 75 27.99 +/- 2.33 0.000% * 0.2662% (0.38 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 10 35.11 +/- 5.45 0.000% * 0.6823% (0.96 0.02 0.02) = 0.000% T HA GLU- 107 - HG3 GLU- 75 26.00 +/- 2.64 0.000% * 0.1307% (0.18 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 10 25.86 +/- 2.37 0.000% * 0.1362% (0.19 0.02 0.02) = 0.000% T HA ASN 76 - HG3 GLU- 107 29.16 +/- 3.91 0.000% * 0.1562% (0.22 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 10 35.46 +/- 5.53 0.000% * 0.5512% (0.78 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 75 29.24 +/- 2.61 0.000% * 0.2151% (0.30 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 109 28.71 +/- 4.26 0.000% * 0.1154% (0.16 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 75 28.11 +/- 1.40 0.000% * 0.1629% (0.23 0.02 0.02) = 0.000% T HA ASN 76 - HG3 GLU- 54 27.97 +/- 1.71 0.000% * 0.1361% (0.19 0.02 0.02) = 0.000% T HA GLU- 75 - HG3 GLU- 54 24.92 +/- 1.64 0.000% * 0.0576% (0.08 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 10 34.70 +/- 4.78 0.000% * 0.3351% (0.47 0.02 0.02) = 0.000% T HA GLU- 10 - HG3 GLU- 107 34.81 +/- 4.50 0.000% * 0.2942% (0.42 0.02 0.02) = 0.000% T HA GLU- 10 - HG3 GLU- 109 34.96 +/- 4.77 0.000% * 0.2349% (0.33 0.02 0.02) = 0.000% T HA GLU- 12 - HG3 GLU- 75 30.24 +/- 1.29 0.000% * 0.1307% (0.18 0.02 0.02) = 0.000% T HA GLU- 75 - HG3 GLU- 107 28.38 +/- 3.13 0.000% * 0.0661% (0.09 0.02 0.02) = 0.000% T HA ASN 119 - HG3 GLU- 54 41.79 +/-10.16 0.000% * 0.1260% (0.18 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 109 32.33 +/- 3.79 0.000% * 0.1247% (0.18 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 54 26.78 +/- 1.25 0.000% * 0.0350% (0.05 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 107 36.88 +/- 4.38 0.000% * 0.1800% (0.25 0.02 0.02) = 0.000% T HA ASN 119 - HG3 GLU- 75 47.82 +/-11.51 0.000% * 0.1307% (0.18 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 109 36.79 +/- 4.46 0.000% * 0.1438% (0.20 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 109 31.06 +/- 3.25 0.000% * 0.0528% (0.07 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 10 49.00 +/-11.06 0.000% * 0.3351% (0.47 0.02 0.02) = 0.000% T HA GLU- 12 - HG3 GLU- 107 39.22 +/- 3.95 0.000% * 0.1445% (0.20 0.02 0.02) = 0.000% T HA GLU- 12 - HG3 GLU- 109 39.21 +/- 4.32 0.000% * 0.1154% (0.16 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 107 38.22 +/- 3.41 0.000% * 0.0402% (0.06 0.02 0.02) = 0.000% T HA ASP- 82 - HG3 GLU- 109 40.26 +/- 3.62 0.000% * 0.0321% (0.05 0.02 0.02) = 0.000% Distance limit 3.94 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) HG3 GLU- 109 - HG3 GLU- 109 (0.20) HG3 GLU- 54 - HG3 GLU- 54 (0.15) HG3 GLU- 75 - HG3 GLU- 75 (0.05) Peak 1879 (2.01, 2.25, 36.44 ppm): 80 chemical-shift based assignments, quality = 0.196, support = 1.42, residual support = 5.41: O T HB3 GLU- 107 - HG3 GLU- 107 2.68 +/- 0.24 25.450% * 33.1707% (0.37 2.67 10.18) = 53.139% kept * O HB3 GLU- 10 - HG3 GLU- 10 2.93 +/- 0.19 14.599% * 50.5389% (0.66 2.28 12.39) = 46.445% O T HB3 GLU- 75 - HG3 GLU- 75 2.45 +/- 0.24 42.208% * 0.0938% (0.14 0.02 29.13) = 0.249% O HB3 GLU- 54 - HG3 GLU- 54 2.88 +/- 0.18 15.573% * 0.1335% (0.20 0.02 23.39) = 0.131% HB3 PRO 31 - HG3 GLU- 10 7.19 +/- 1.89 0.826% * 0.4922% (0.73 0.02 0.02) = 0.026% HB2 HIS+ 14 - HG3 GLU- 10 8.96 +/- 2.39 0.071% * 0.6216% (0.92 0.02 0.02) = 0.003% HB3 GLU- 107 - HG3 GLU- 109 6.48 +/- 0.82 0.173% * 0.1708% (0.25 0.02 0.02) = 0.002% HB2 LYS+ 108 - HG3 GLU- 109 5.33 +/- 0.38 0.459% * 0.0461% (0.07 0.02 9.46) = 0.001% HB2 LYS+ 108 - HG3 GLU- 107 5.95 +/- 0.86 0.291% * 0.0671% (0.10 0.02 3.81) = 0.001% HG3 PRO 112 - HG3 GLU- 109 10.91 +/- 2.08 0.090% * 0.1834% (0.27 0.02 0.02) = 0.001% HB2 GLU- 18 - HG3 GLU- 10 11.70 +/- 3.14 0.025% * 0.6427% (0.95 0.02 0.02) = 0.001% HB3 LYS+ 110 - HG3 GLU- 109 6.37 +/- 0.43 0.145% * 0.0461% (0.07 0.02 10.14) = 0.000% HB3 GLU- 54 - HG3 GLU- 10 13.31 +/- 4.56 0.016% * 0.3647% (0.54 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG3 GLU- 54 11.81 +/- 3.68 0.028% * 0.1620% (0.24 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 109 11.55 +/- 2.12 0.020% * 0.1060% (0.16 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 107 15.42 +/- 3.16 0.005% * 0.2668% (0.40 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 107 16.16 +/- 3.24 0.003% * 0.1542% (0.23 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 GLU- 75 12.76 +/- 0.93 0.002% * 0.1872% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 107 11.34 +/- 1.38 0.005% * 0.0671% (0.10 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 GLU- 107 15.72 +/- 2.80 0.001% * 0.1849% (0.27 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 GLU- 107 15.43 +/- 2.83 0.002% * 0.1416% (0.21 0.02 0.02) = 0.000% T HG3 GLU- 64 - HG3 GLU- 75 13.85 +/- 0.94 0.001% * 0.1434% (0.21 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 54 14.76 +/- 1.17 0.001% * 0.1802% (0.27 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG3 GLU- 54 16.27 +/- 1.94 0.001% * 0.2275% (0.34 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 107 25.77 +/- 5.76 0.001% * 0.2546% (0.38 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 GLU- 109 17.48 +/- 2.58 0.001% * 0.0973% (0.14 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 GLU- 109 17.88 +/- 2.71 0.001% * 0.1271% (0.19 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 GLU- 54 17.26 +/- 2.15 0.000% * 0.1241% (0.18 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 75 18.85 +/- 0.84 0.000% * 0.2720% (0.40 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 54 18.84 +/- 1.31 0.000% * 0.2353% (0.35 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 GLU- 54 18.70 +/- 1.86 0.000% * 0.1620% (0.24 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 109 21.68 +/- 3.57 0.000% * 0.1750% (0.26 0.02 0.02) = 0.000% HB2 PRO 86 - HG3 GLU- 10 20.00 +/- 4.15 0.000% * 0.0872% (0.13 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 107 31.24 +/- 6.40 0.000% * 0.2598% (0.39 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 GLU- 10 24.88 +/- 2.54 0.000% * 0.4424% (0.66 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 GLU- 10 23.99 +/- 2.61 0.000% * 0.3389% (0.50 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 107 24.20 +/- 4.29 0.000% * 0.1524% (0.23 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG3 GLU- 54 25.38 +/- 4.27 0.000% * 0.2177% (0.32 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG3 GLU- 75 25.31 +/- 3.30 0.000% * 0.2516% (0.37 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 10 23.99 +/- 1.40 0.000% * 0.2216% (0.33 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 75 24.55 +/- 0.84 0.000% * 0.2083% (0.31 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 54 40.42 +/-10.57 0.000% * 0.2275% (0.34 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 75 23.91 +/- 1.08 0.000% * 0.1543% (0.23 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 109 24.29 +/- 3.36 0.000% * 0.1047% (0.16 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG3 GLU- 75 24.93 +/- 1.46 0.000% * 0.1872% (0.28 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 109 27.51 +/- 3.73 0.000% * 0.1785% (0.26 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 54 30.50 +/- 6.24 0.000% * 0.2337% (0.35 0.02 0.02) = 0.000% HB3 GLU- 107 - HG3 GLU- 10 34.33 +/- 4.96 0.000% * 0.5946% (0.88 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 GLU- 54 23.18 +/- 1.75 0.000% * 0.0811% (0.12 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG3 GLU- 75 28.32 +/- 2.11 0.000% * 0.2630% (0.39 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 75 46.55 +/-11.07 0.000% * 0.2630% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 54 26.27 +/- 4.84 0.000% * 0.0588% (0.09 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 75 42.39 +/- 9.16 0.000% * 0.2578% (0.38 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 GLU- 107 26.08 +/- 2.87 0.000% * 0.0926% (0.14 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 54 36.04 +/- 8.70 0.000% * 0.2230% (0.33 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 54 30.69 +/- 6.05 0.000% * 0.1351% (0.20 0.02 0.02) = 0.000% HB2 PRO 86 - HG3 GLU- 75 21.25 +/- 0.99 0.000% * 0.0369% (0.05 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 10 38.83 +/- 6.85 0.000% * 0.6384% (0.95 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 75 33.84 +/- 5.42 0.000% * 0.2702% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 54 28.15 +/- 4.91 0.000% * 0.0588% (0.09 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 10 47.62 +/-11.35 0.000% * 0.6216% (0.92 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 10 43.78 +/- 9.85 0.000% * 0.6093% (0.90 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 10 38.95 +/- 6.54 0.000% * 0.3691% (0.55 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 75 27.45 +/- 2.24 0.000% * 0.0680% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 75 34.30 +/- 5.53 0.000% * 0.1562% (0.23 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 109 28.78 +/- 3.07 0.000% * 0.0636% (0.09 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG3 GLU- 107 34.49 +/- 4.45 0.000% * 0.1849% (0.27 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 107 36.11 +/- 3.40 0.000% * 0.2686% (0.40 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 10 35.33 +/- 5.56 0.000% * 0.1606% (0.24 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 107 35.96 +/- 4.06 0.000% * 0.2057% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 10 37.01 +/- 6.30 0.000% * 0.1606% (0.24 0.02 0.02) = 0.000% HB3 GLU- 10 - HG3 GLU- 109 34.59 +/- 4.71 0.000% * 0.1271% (0.19 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 109 37.13 +/- 3.37 0.000% * 0.1846% (0.27 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 109 36.01 +/- 3.98 0.000% * 0.1414% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 75 31.54 +/- 3.67 0.000% * 0.0680% (0.10 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG3 GLU- 107 39.46 +/- 3.45 0.000% * 0.2598% (0.39 0.02 0.02) = 0.000% HB2 PRO 86 - HG3 GLU- 54 28.16 +/- 1.43 0.000% * 0.0319% (0.05 0.02 0.02) = 0.000% HB2 HIS+ 14 - HG3 GLU- 109 39.79 +/- 3.76 0.000% * 0.1785% (0.26 0.02 0.02) = 0.000% HB2 PRO 86 - HG3 GLU- 107 42.80 +/- 3.41 0.000% * 0.0364% (0.05 0.02 0.02) = 0.000% HB2 PRO 86 - HG3 GLU- 109 44.22 +/- 3.77 0.000% * 0.0250% (0.04 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 2.94 A violated in 3 structures by 0.02 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 = 5.78, residual support = 152.4: * O T QD1 ILE 101 - HB ILE 101 2.31 +/- 0.05 99.778% * 99.7983% (0.86 5.78 152.44) = 100.000% kept QD1 LEU 23 - HB ILE 101 6.72 +/- 0.75 0.222% * 0.0797% (0.20 0.02 0.02) = 0.000% QG2 VAL 122 - HB ILE 101 37.58 +/-10.23 0.000% * 0.1221% (0.30 0.02 0.02) = 0.000% Distance limit 4.96 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 = 5.71, residual support = 152.4: * O HG12 ILE 101 - HB ILE 101 3.03 +/- 0.00 99.187% * 97.8094% (0.76 5.71 152.44) = 99.997% kept HG LEU 23 - HB ILE 101 7.73 +/- 1.37 0.653% * 0.3424% (0.76 0.02 0.02) = 0.002% HG2 ARG+ 22 - HB ILE 101 9.94 +/- 0.89 0.091% * 0.1806% (0.40 0.02 0.02) = 0.000% HB ILE 68 - HB ILE 101 11.14 +/- 0.48 0.042% * 0.3402% (0.75 0.02 0.02) = 0.000% HG LEU 43 - HB ILE 101 15.45 +/- 0.79 0.006% * 0.3402% (0.75 0.02 0.02) = 0.000% HB3 PRO 52 - HB ILE 101 13.05 +/- 0.67 0.016% * 0.1171% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB ILE 101 17.64 +/- 0.68 0.003% * 0.0764% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB ILE 101 22.06 +/- 0.81 0.001% * 0.2867% (0.63 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB ILE 101 23.01 +/- 3.01 0.001% * 0.1670% (0.37 0.02 0.02) = 0.000% HB VAL 122 - HB ILE 101 45.21 +/-11.49 0.000% * 0.3402% (0.75 0.02 0.02) = 0.000% Distance limit 4.53 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 = 5.82, residual support = 152.4: * O HG13 ILE 101 - HB ILE 101 2.47 +/- 0.04 99.720% * 98.7094% (0.89 5.82 152.44) = 99.999% kept QB ALA 103 - HB ILE 101 6.87 +/- 0.47 0.241% * 0.1799% (0.47 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB ILE 101 9.98 +/- 1.49 0.036% * 0.2738% (0.72 0.02 0.02) = 0.000% HB3 LEU 74 - HB ILE 101 15.22 +/- 0.64 0.002% * 0.2856% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB ILE 101 18.69 +/- 0.52 0.001% * 0.2212% (0.58 0.02 0.02) = 0.000% HG2 LYS+ 81 - HB ILE 101 24.23 +/- 0.79 0.000% * 0.3300% (0.87 0.02 0.02) = 0.000% Distance limit 4.56 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 = 6.04, residual support = 152.4: * O QG2 ILE 101 - HB ILE 101 2.12 +/- 0.01 99.063% * 97.6701% (0.77 6.04 152.44) = 99.998% kept QG2 VAL 65 - HB ILE 101 5.14 +/- 0.44 0.551% * 0.2390% (0.57 0.02 17.01) = 0.001% QG1 VAL 65 - HB ILE 101 6.00 +/- 0.86 0.310% * 0.2073% (0.50 0.02 17.01) = 0.001% QD1 ILE 68 - HB ILE 101 8.19 +/- 0.56 0.034% * 0.2706% (0.65 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 101 9.05 +/- 0.25 0.017% * 0.3182% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB ILE 101 9.31 +/- 0.49 0.015% * 0.1344% (0.32 0.02 8.56) = 0.000% QG1 VAL 40 - HB ILE 101 11.83 +/- 0.69 0.003% * 0.2861% (0.68 0.02 0.02) = 0.000% QG2 THR 96 - HB ILE 101 13.11 +/- 0.32 0.002% * 0.2861% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 44 - HB ILE 101 11.81 +/- 0.62 0.004% * 0.1344% (0.32 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 101 14.40 +/- 0.63 0.001% * 0.3931% (0.94 0.02 0.02) = 0.000% QD1 ILE 19 - HB ILE 101 15.93 +/- 0.66 0.001% * 0.0608% (0.15 0.02 0.02) = 0.000% Distance limit 4.21 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 = 5.26, residual support = 53.4: * O HN LYS+ 60 - HB3 LYS+ 60 3.18 +/- 0.67 99.664% * 98.2956% (0.75 5.26 53.40) = 99.999% kept HN LYS+ 60 - HB2 LYS+ 66 9.43 +/- 0.55 0.212% * 0.4243% (0.86 0.02 0.02) = 0.001% HN ASN 57 - HB3 LYS+ 60 11.18 +/- 0.76 0.103% * 0.2358% (0.48 0.02 0.02) = 0.000% HN ASN 57 - HB2 LYS+ 66 15.46 +/- 1.07 0.014% * 0.2678% (0.54 0.02 0.02) = 0.000% HN LYS+ 32 - HB2 LYS+ 66 21.21 +/- 0.24 0.002% * 0.3250% (0.66 0.02 0.02) = 0.000% HN LYS+ 32 - HB3 LYS+ 60 23.31 +/- 0.37 0.001% * 0.2862% (0.58 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 LYS+ 72 20.85 +/- 0.61 0.002% * 0.0690% (0.14 0.02 0.02) = 0.000% HN LYS+ 32 - HB3 LYS+ 72 21.43 +/- 0.31 0.002% * 0.0528% (0.11 0.02 0.02) = 0.000% HN ASN 57 - HB3 LYS+ 72 25.28 +/- 1.23 0.001% * 0.0435% (0.09 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1912 (4.43, 1.66, 34.55 ppm): 18 chemical-shift based assignments, quality = 0.616, support = 3.44, residual support = 26.5: * O HA LYS+ 66 - HB3 LYS+ 66 2.89 +/- 0.08 99.895% * 93.4263% (0.62 3.44 26.54) = 99.999% kept HA LYS+ 66 - HB3 MET 97 10.42 +/- 0.36 0.047% * 0.5160% (0.58 0.02 0.02) = 0.000% HB THR 24 - HB3 LYS+ 66 11.74 +/- 1.26 0.029% * 0.7891% (0.89 0.02 0.02) = 0.000% HB THR 24 - HB3 MET 97 14.92 +/- 0.88 0.006% * 0.7495% (0.85 0.02 0.02) = 0.000% HA GLU- 50 - HB3 MET 97 13.37 +/- 0.42 0.010% * 0.2089% (0.24 0.02 0.02) = 0.000% HA PRO 86 - HB3 MET 97 15.10 +/- 0.41 0.005% * 0.2318% (0.26 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 MET 97 17.04 +/- 1.15 0.003% * 0.3368% (0.38 0.02 0.02) = 0.000% HA GLU- 50 - HB3 LYS+ 66 16.57 +/- 0.50 0.003% * 0.2199% (0.25 0.02 0.02) = 0.000% HA LYS+ 111 - HB3 LYS+ 66 28.41 +/- 4.22 0.000% * 0.7909% (0.90 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 LYS+ 66 26.26 +/- 1.50 0.000% * 0.3546% (0.40 0.02 0.02) = 0.000% HA PRO 86 - HB3 LYS+ 66 24.75 +/- 0.43 0.000% * 0.2441% (0.28 0.02 0.02) = 0.000% HA PRO 112 - HB3 LYS+ 66 30.39 +/- 5.21 0.000% * 0.1565% (0.18 0.02 0.02) = 0.000% HA LYS+ 111 - HB3 MET 97 34.53 +/- 4.00 0.000% * 0.7512% (0.85 0.02 0.02) = 0.000% HA PRO 116 - HB3 LYS+ 66 38.44 +/- 9.02 0.000% * 0.1972% (0.22 0.02 0.02) = 0.000% HA MET 118 - HB3 LYS+ 66 42.20 +/- 9.83 0.000% * 0.3546% (0.40 0.02 0.02) = 0.000% HA PRO 112 - HB3 MET 97 36.27 +/- 5.37 0.000% * 0.1487% (0.17 0.02 0.02) = 0.000% HA MET 118 - HB3 MET 97 46.63 +/- 9.94 0.000% * 0.3368% (0.38 0.02 0.02) = 0.000% HA PRO 116 - HB3 MET 97 43.21 +/- 8.66 0.000% * 0.1873% (0.21 0.02 0.02) = 0.000% Distance limit 5.08 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 = 0.802, support = 4.4, residual support = 53.4: * O T HA LYS+ 60 - HB3 LYS+ 60 2.69 +/- 0.25 98.152% * 93.9579% (0.80 4.40 53.40) = 99.991% kept HB THR 61 - HB3 LYS+ 60 5.53 +/- 0.40 1.727% * 0.4621% (0.87 0.02 21.26) = 0.009% HB THR 61 - HB2 LYS+ 66 11.53 +/- 0.65 0.019% * 0.5105% (0.96 0.02 0.02) = 0.000% T HA LYS+ 60 - HB2 LYS+ 66 12.19 +/- 0.45 0.015% * 0.4723% (0.89 0.02 0.02) = 0.000% HA ASN 57 - HB3 LYS+ 60 9.62 +/- 1.03 0.060% * 0.0715% (0.13 0.02 0.02) = 0.000% T HA TRP 51 - HB3 LYS+ 60 13.06 +/- 0.46 0.009% * 0.4381% (0.82 0.02 0.02) = 0.000% T HA TRP 51 - HB2 LYS+ 66 13.99 +/- 0.40 0.006% * 0.4840% (0.91 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 LYS+ 66 15.69 +/- 0.87 0.003% * 0.4938% (0.93 0.02 0.02) = 0.000% HA SER 27 - HB2 LYS+ 66 17.01 +/- 0.75 0.002% * 0.4097% (0.77 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 LYS+ 60 19.67 +/- 2.44 0.001% * 0.4470% (0.84 0.02 0.02) = 0.000% HA ASN 57 - HB2 LYS+ 66 14.73 +/- 1.06 0.004% * 0.0790% (0.15 0.02 0.02) = 0.000% HA SER 27 - HB3 LYS+ 60 20.83 +/- 0.99 0.001% * 0.3708% (0.70 0.02 0.02) = 0.000% HA ALA 37 - HB2 LYS+ 66 22.06 +/- 0.34 0.000% * 0.4274% (0.80 0.02 0.02) = 0.000% HA ALA 37 - HB3 LYS+ 60 24.46 +/- 0.41 0.000% * 0.3868% (0.73 0.02 0.02) = 0.000% HA SER 88 - HB2 LYS+ 66 28.87 +/- 1.52 0.000% * 0.2294% (0.43 0.02 0.02) = 0.000% HA ALA 91 - HB2 LYS+ 66 29.66 +/- 0.37 0.000% * 0.2897% (0.54 0.02 0.02) = 0.000% HA SER 88 - HB3 LYS+ 60 33.09 +/- 1.72 0.000% * 0.2076% (0.39 0.02 0.02) = 0.000% HA ALA 91 - HB3 LYS+ 60 36.09 +/- 0.78 0.000% * 0.2622% (0.49 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.325, support = 2.31, residual support = 16.3: * O T HG3 MET 97 - HB3 MET 97 2.71 +/- 0.09 96.734% * 67.2292% (0.32 2.31 16.30) = 99.950% kept T HG3 GLN 102 - HB3 LYS+ 66 5.88 +/- 1.47 2.803% * 1.0747% (0.60 0.02 0.02) = 0.046% HB VAL 80 - HB3 MET 97 7.37 +/- 0.48 0.269% * 0.2309% (0.13 0.02 0.02) = 0.001% T HG3 MET 97 - HB3 LYS+ 66 9.28 +/- 0.72 0.072% * 0.5667% (0.32 0.02 0.02) = 0.001% T HG3 GLN 16 - HB3 MET 97 11.67 +/- 1.10 0.020% * 1.6909% (0.94 0.02 0.02) = 0.001% HB2 GLU- 50 - HB3 MET 97 11.13 +/- 0.45 0.021% * 0.7648% (0.43 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 MET 97 11.53 +/- 0.37 0.017% * 0.8975% (0.50 0.02 0.02) = 0.000% HB2 PRO 52 - HB3 MET 97 12.79 +/- 0.75 0.010% * 1.3037% (0.73 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 LYS+ 66 13.45 +/- 0.86 0.007% * 1.6613% (0.93 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 MET 97 14.82 +/- 1.71 0.006% * 1.6722% (0.93 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 MET 97 13.87 +/- 0.46 0.006% * 1.7060% (0.95 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 LYS+ 66 12.66 +/- 0.49 0.010% * 0.5667% (0.32 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 MET 97 15.74 +/- 1.04 0.003% * 1.5299% (0.85 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 LYS+ 66 14.37 +/- 0.73 0.005% * 0.7448% (0.42 0.02 0.02) = 0.000% T HG3 GLN 102 - HB3 MET 97 15.78 +/- 1.25 0.003% * 1.1036% (0.62 0.02 0.02) = 0.000% HB2 PRO 52 - HB3 LYS+ 66 17.30 +/- 0.53 0.001% * 1.2696% (0.71 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 MET 97 15.88 +/- 1.38 0.003% * 0.6403% (0.36 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 MET 97 15.71 +/- 0.63 0.003% * 0.5819% (0.32 0.02 0.02) = 0.000% HB VAL 80 - HB3 LYS+ 66 14.88 +/- 0.80 0.004% * 0.2248% (0.13 0.02 0.02) = 0.000% T HG3 GLN 16 - HB3 LYS+ 66 20.91 +/- 1.38 0.001% * 1.6466% (0.92 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 LYS+ 66 18.68 +/- 1.71 0.001% * 0.6235% (0.35 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 LYS+ 66 20.96 +/- 2.67 0.001% * 0.7448% (0.42 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 LYS+ 66 23.81 +/- 3.14 0.001% * 1.2696% (0.71 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 LYS+ 66 22.96 +/- 2.04 0.000% * 1.6284% (0.91 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 LYS+ 66 21.75 +/- 0.45 0.000% * 0.8741% (0.49 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 LYS+ 66 24.80 +/- 0.94 0.000% * 1.4899% (0.83 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LYS+ 66 30.19 +/- 5.73 0.000% * 1.6553% (0.92 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 MET 97 30.78 +/- 3.23 0.000% * 1.3037% (0.73 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 MET 97 29.00 +/- 3.12 0.000% * 0.7648% (0.43 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 MET 97 36.11 +/- 5.49 0.000% * 1.6997% (0.95 0.02 0.02) = 0.000% T HG3 MET 126 - HB3 LYS+ 66 59.98 +/-16.80 0.000% * 0.4143% (0.23 0.02 0.02) = 0.000% T HG3 MET 126 - HB3 MET 97 63.89 +/-17.22 0.000% * 0.4254% (0.24 0.02 0.02) = 0.000% Distance limit 4.65 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 = 4.88, residual support = 48.7: O HB3 LYS+ 78 - HB2 LYS+ 78 1.75 +/- 0.00 99.985% * 96.9067% (0.26 4.88 48.70) = 100.000% kept HB3 GLU- 75 - HB2 LYS+ 78 7.92 +/- 0.61 0.013% * 0.3982% (0.26 0.02 0.02) = 0.000% HB3 LEU 43 - HB2 LYS+ 78 11.30 +/- 0.80 0.002% * 0.1029% (0.07 0.02 0.02) = 0.000% HG2 GLU- 45 - HB2 LYS+ 78 15.48 +/- 0.64 0.000% * 0.4343% (0.28 0.02 0.02) = 0.000% HB VAL 47 - HB2 LYS+ 78 15.42 +/- 0.70 0.000% * 0.3154% (0.21 0.02 0.02) = 0.000% T HB2 ASP- 28 - HB2 LYS+ 78 19.72 +/- 0.64 0.000% * 0.5188% (0.34 0.02 0.02) = 0.000% HB VAL 87 - HB2 LYS+ 78 20.53 +/- 0.88 0.000% * 0.1951% (0.13 0.02 0.02) = 0.000% HB VAL 105 - HB2 LYS+ 78 27.11 +/- 1.78 0.000% * 0.3364% (0.22 0.02 0.02) = 0.000% HB2 GLU- 56 - HB2 LYS+ 78 28.19 +/- 1.39 0.000% * 0.2138% (0.14 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 LYS+ 78 25.93 +/- 1.67 0.000% * 0.1029% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 LYS+ 78 40.58 +/- 6.79 0.000% * 0.4756% (0.31 0.02 0.02) = 0.000% Distance limit 4.06 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 = 3.04, residual support = 26.5: * O T HB3 LYS+ 66 - HB2 LYS+ 66 1.75 +/- 0.00 98.823% * 81.6520% (0.30 3.04 26.54) = 99.991% kept T HB ILE 100 - HB2 LYS+ 66 4.18 +/- 0.66 1.167% * 0.5912% (0.33 0.02 3.24) = 0.009% HD3 LYS+ 55 - HB3 LYS+ 60 13.16 +/- 1.83 0.001% * 1.4535% (0.81 0.02 0.02) = 0.000% T HB3 MET 97 - HB2 LYS+ 66 11.98 +/- 0.36 0.001% * 0.7668% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB2 LYS+ 66 15.15 +/- 2.27 0.000% * 1.5614% (0.87 0.02 0.02) = 0.000% T HB3 MET 97 - HB3 LYS+ 72 10.38 +/- 0.40 0.002% * 0.1526% (0.09 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HB3 LYS+ 60 13.29 +/- 1.53 0.001% * 0.5002% (0.28 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 LYS+ 66 15.45 +/- 0.61 0.000% * 1.4902% (0.83 0.02 0.02) = 0.000% T HB ILE 100 - HB3 LYS+ 60 14.18 +/- 1.38 0.000% * 0.5504% (0.31 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 LYS+ 60 16.27 +/- 0.69 0.000% * 1.3873% (0.78 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 66 16.58 +/- 0.51 0.000% * 1.5718% (0.88 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HB3 LYS+ 72 10.79 +/- 0.33 0.002% * 0.1070% (0.06 0.02 0.02) = 0.000% T HB ILE 100 - HB3 LYS+ 72 12.13 +/- 0.63 0.001% * 0.1177% (0.07 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 72 15.21 +/- 0.53 0.000% * 0.3129% (0.18 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 60 21.05 +/- 0.91 0.000% * 1.4633% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB3 LYS+ 72 15.42 +/- 0.53 0.000% * 0.2277% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB2 LYS+ 66 20.23 +/- 0.57 0.000% * 1.1439% (0.64 0.02 0.02) = 0.000% T HB3 MET 97 - HB3 LYS+ 60 19.42 +/- 0.95 0.000% * 0.7138% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB3 LYS+ 60 25.28 +/- 0.90 0.000% * 1.0649% (0.60 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 LYS+ 72 16.39 +/- 1.03 0.000% * 0.0621% (0.03 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB2 LYS+ 66 21.38 +/- 1.01 0.000% * 0.3118% (0.17 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 LYS+ 72 21.51 +/- 0.55 0.000% * 0.2966% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 LYS+ 72 24.10 +/- 2.45 0.000% * 0.3108% (0.17 0.02 0.02) = 0.000% HB3 MET 126 - HB2 LYS+ 66 58.65 +/-16.34 0.000% * 0.8919% (0.50 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 LYS+ 60 26.66 +/- 1.17 0.000% * 0.2902% (0.16 0.02 0.02) = 0.000% HB3 MET 126 - HB3 LYS+ 72 67.21 +/-19.79 0.000% * 0.1775% (0.10 0.02 0.02) = 0.000% HB3 MET 126 - HB3 LYS+ 60 52.64 +/-11.43 0.000% * 0.8303% (0.47 0.02 0.02) = 0.000% Distance limit 3.70 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) Peak 1919 (1.11, 1.85, 34.53 ppm): 10 chemical-shift based assignments, quality = 0.783, support = 2.54, residual support = 21.3: * QG2 THR 61 - HB3 LYS+ 60 3.19 +/- 0.48 99.788% * 96.2397% (0.78 2.54 21.26) = 99.999% kept QG2 THR 61 - HB2 LYS+ 66 10.40 +/- 0.79 0.142% * 0.7062% (0.73 0.02 0.02) = 0.001% QG2 THR 79 - HB2 LYS+ 66 14.17 +/- 0.59 0.019% * 0.7334% (0.76 0.02 0.02) = 0.000% QG2 THR 95 - HB2 LYS+ 66 12.75 +/- 0.29 0.033% * 0.1305% (0.13 0.02 0.02) = 0.000% QG2 THR 79 - HB3 LYS+ 60 18.42 +/- 0.67 0.004% * 0.7878% (0.81 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB3 LYS+ 60 21.53 +/- 4.76 0.006% * 0.3734% (0.39 0.02 0.02) = 0.000% QG2 THR 95 - HB3 LYS+ 60 18.97 +/- 0.75 0.004% * 0.1401% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LYS+ 66 20.54 +/- 0.50 0.002% * 0.2610% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB3 LYS+ 60 20.93 +/- 0.46 0.002% * 0.2803% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB2 LYS+ 66 28.70 +/- 4.50 0.001% * 0.3476% (0.36 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1922 (8.59, 1.88, 34.05 ppm): 8 chemical-shift based assignments, quality = 0.246, support = 5.19, residual support = 21.8: * HN VAL 73 - HB3 LYS+ 72 3.37 +/- 0.26 97.149% * 95.9694% (0.25 5.19 21.76) = 99.979% kept HN LYS+ 20 - HB VAL 94 6.31 +/- 0.51 2.737% * 0.6798% (0.45 0.02 2.10) = 0.020% HN VAL 80 - HB3 LYS+ 72 12.09 +/- 0.70 0.052% * 0.4417% (0.29 0.02 0.02) = 0.000% HN LYS+ 20 - HB3 LYS+ 72 13.32 +/- 0.38 0.030% * 0.4253% (0.28 0.02 0.02) = 0.000% HN VAL 80 - HB VAL 94 14.81 +/- 0.64 0.015% * 0.7060% (0.47 0.02 0.02) = 0.000% HN THR 39 - HB3 LYS+ 72 15.95 +/- 0.26 0.009% * 0.4567% (0.30 0.02 0.02) = 0.000% HN THR 39 - HB VAL 94 18.37 +/- 0.81 0.004% * 0.7299% (0.48 0.02 0.02) = 0.000% HN VAL 73 - HB VAL 94 18.49 +/- 0.57 0.004% * 0.5910% (0.39 0.02 0.02) = 0.000% Distance limit 4.87 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 = 0.608, support = 3.88, residual support = 34.8: * O HN VAL 99 - HB VAL 99 2.97 +/- 0.29 96.748% * 91.6952% (0.61 3.88 34.84) = 99.996% kept HN ASN 76 - HB3 LYS+ 78 5.72 +/- 0.36 2.386% * 0.1088% (0.14 0.02 0.02) = 0.003% HN VAL 99 - HG3 MET 97 7.20 +/- 0.48 0.558% * 0.0871% (0.11 0.02 0.02) = 0.001% HN GLU- 50 - HB VAL 99 9.93 +/- 0.37 0.088% * 0.3816% (0.49 0.02 0.02) = 0.000% HN VAL 99 - HG2 GLN 102 11.02 +/- 0.82 0.048% * 0.5846% (0.75 0.02 0.02) = 0.000% HN ASN 76 - HG3 MET 97 9.42 +/- 0.76 0.120% * 0.1085% (0.14 0.02 0.02) = 0.000% HN ASN 76 - HG2 GLN 102 15.17 +/- 1.21 0.007% * 0.7285% (0.94 0.02 0.02) = 0.000% HN ASN 76 - HB VAL 99 15.06 +/- 0.29 0.007% * 0.5886% (0.76 0.02 0.02) = 0.000% HN GLU- 50 - HG2 GLN 102 17.56 +/- 1.47 0.003% * 0.4723% (0.61 0.02 0.02) = 0.000% HN GLU- 50 - HG3 MET 97 13.15 +/- 0.93 0.015% * 0.0703% (0.09 0.02 0.02) = 0.000% HN VAL 99 - HB3 LYS+ 78 14.76 +/- 0.82 0.008% * 0.0873% (0.11 0.02 0.02) = 0.000% HN GLY 114 - HG2 GLN 102 31.48 +/- 6.32 0.000% * 0.7237% (0.93 0.02 0.02) = 0.000% HN GLU- 109 - HG2 GLN 102 20.96 +/- 3.24 0.003% * 0.1279% (0.16 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 78 19.13 +/- 0.40 0.002% * 0.0705% (0.09 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 99 23.02 +/- 0.90 0.001% * 0.1640% (0.21 0.02 0.02) = 0.000% HN ALA 91 - HG3 MET 97 18.18 +/- 0.92 0.002% * 0.0302% (0.04 0.02 0.02) = 0.000% HN VAL 99 - HG2 MET 126 60.77 +/-16.74 0.000% * 0.4300% (0.55 0.02 0.02) = 0.000% HN GLY 114 - HB VAL 99 32.56 +/- 5.19 0.000% * 0.5847% (0.75 0.02 0.02) = 0.000% HN ALA 91 - HB3 LYS+ 78 19.55 +/- 0.98 0.002% * 0.0303% (0.04 0.02 0.02) = 0.000% HN GLU- 109 - HB VAL 99 24.27 +/- 2.48 0.000% * 0.1033% (0.13 0.02 0.02) = 0.000% HN GLY 114 - HG2 MET 126 35.40 +/- 4.04 0.000% * 0.5322% (0.68 0.02 0.02) = 0.000% HN VAL 99 - HG3 MET 126 60.71 +/-16.73 0.000% * 0.1455% (0.19 0.02 0.02) = 0.000% HN ALA 91 - HG2 GLN 102 31.98 +/- 1.20 0.000% * 0.2030% (0.26 0.02 0.02) = 0.000% HN ASN 76 - HG2 MET 126 65.52 +/-18.69 0.000% * 0.5358% (0.69 0.02 0.02) = 0.000% HN GLY 114 - HG3 MET 126 35.25 +/- 4.50 0.000% * 0.1801% (0.23 0.02 0.02) = 0.000% HN GLY 114 - HG3 MET 97 38.48 +/- 6.17 0.000% * 0.1078% (0.14 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 78 43.77 +/- 7.28 0.000% * 0.1081% (0.14 0.02 0.02) = 0.000% HN ASN 76 - HG3 MET 126 65.47 +/-18.51 0.000% * 0.1813% (0.23 0.02 0.02) = 0.000% HN GLU- 50 - HG2 MET 126 57.10 +/-12.60 0.000% * 0.3474% (0.45 0.02 0.02) = 0.000% HN GLU- 109 - HG3 MET 97 30.61 +/- 2.55 0.000% * 0.0190% (0.02 0.02 0.02) = 0.000% HN GLU- 109 - HG2 MET 126 46.71 +/- 6.88 0.000% * 0.0940% (0.12 0.02 0.02) = 0.000% HN GLU- 50 - HG3 MET 126 57.01 +/-12.46 0.000% * 0.1175% (0.15 0.02 0.02) = 0.000% HN ALA 91 - HG2 MET 126 73.39 +/-18.43 0.000% * 0.1493% (0.19 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 78 35.83 +/- 3.01 0.000% * 0.0191% (0.02 0.02 0.02) = 0.000% HN GLU- 109 - HG3 MET 126 46.58 +/- 7.28 0.000% * 0.0318% (0.04 0.02 0.02) = 0.000% HN ALA 91 - HG3 MET 126 73.36 +/-18.08 0.000% * 0.0505% (0.06 0.02 0.02) = 0.000% Distance limit 4.83 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 = 4.39, residual support = 76.5: * O HN VAL 94 - HB VAL 94 2.74 +/- 0.49 99.274% * 94.9156% (0.93 4.39 76.48) = 99.998% kept HN ALA 11 - HB VAL 94 11.84 +/- 2.64 0.411% * 0.3741% (0.80 0.02 0.02) = 0.002% HN GLU- 12 - HB VAL 94 12.12 +/- 2.44 0.156% * 0.1841% (0.40 0.02 0.02) = 0.000% HN LEU 67 - HB3 LYS+ 72 9.63 +/- 0.26 0.087% * 0.2044% (0.44 0.02 0.02) = 0.000% HN ALA 33 - HB VAL 94 12.91 +/- 1.21 0.035% * 0.0784% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 72 13.46 +/- 0.62 0.013% * 0.2044% (0.44 0.02 0.02) = 0.000% HN LYS+ 81 - HB VAL 94 14.67 +/- 0.52 0.008% * 0.2356% (0.51 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 72 15.75 +/- 0.73 0.004% * 0.3749% (0.81 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 72 16.62 +/- 0.30 0.003% * 0.2968% (0.64 0.02 0.02) = 0.000% HN LEU 67 - HB VAL 94 17.81 +/- 0.33 0.002% * 0.2356% (0.51 0.02 0.02) = 0.000% HN GLU- 45 - HB VAL 94 19.90 +/- 0.77 0.001% * 0.3423% (0.74 0.02 0.02) = 0.000% HN SER 49 - HB VAL 94 20.92 +/- 0.74 0.001% * 0.3586% (0.77 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 72 21.55 +/- 0.26 0.001% * 0.3110% (0.67 0.02 0.02) = 0.000% HN GLY 58 - HB VAL 94 23.63 +/- 1.13 0.000% * 0.2897% (0.62 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 72 24.32 +/- 1.28 0.000% * 0.3674% (0.79 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 72 23.46 +/- 0.95 0.000% * 0.2513% (0.54 0.02 0.02) = 0.000% HN ALA 11 - HB3 LYS+ 72 25.37 +/- 1.92 0.000% * 0.3244% (0.70 0.02 0.02) = 0.000% HN ALA 33 - HB3 LYS+ 72 22.17 +/- 0.34 0.001% * 0.0680% (0.15 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LYS+ 72 26.61 +/- 2.15 0.000% * 0.1597% (0.34 0.02 0.02) = 0.000% HN VAL 105 - HB VAL 94 30.88 +/- 1.21 0.000% * 0.4236% (0.91 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1925 (7.97, 1.87, 34.08 ppm): 6 chemical-shift based assignments, quality = 0.449, support = 4.23, residual support = 31.7: * O HN LYS+ 72 - HB3 LYS+ 72 3.18 +/- 0.26 99.892% * 98.3898% (0.45 4.23 31.73) = 100.000% kept HN LYS+ 72 - HB VAL 94 14.79 +/- 0.68 0.011% * 0.5668% (0.55 0.02 0.02) = 0.000% HN LEU 43 - HB3 LYS+ 72 14.40 +/- 0.21 0.013% * 0.4361% (0.42 0.02 0.02) = 0.000% HN LEU 43 - HB VAL 94 16.97 +/- 0.69 0.005% * 0.5315% (0.51 0.02 0.02) = 0.000% HN LYS+ 72 - HB2 LYS+ 66 11.63 +/- 0.28 0.046% * 0.0391% (0.04 0.02 0.02) = 0.000% HN LEU 43 - HB2 LYS+ 66 12.28 +/- 0.39 0.033% * 0.0367% (0.04 0.02 0.02) = 0.000% Distance limit 4.58 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 = 0.566, support = 2.14, residual support = 16.3: * O HA MET 97 - HG3 MET 97 3.11 +/- 0.61 71.443% * 86.9100% (0.57 2.14 16.30) = 99.809% kept HA HIS+ 98 - HB VAL 99 5.04 +/- 0.25 5.740% * 0.8100% (0.57 0.02 20.06) = 0.075% HA SER 69 - HG3 MET 97 4.59 +/- 0.78 7.460% * 0.2996% (0.21 0.02 8.00) = 0.036% HA ILE 101 - HG3 GLN 102 5.13 +/- 0.80 7.359% * 0.2294% (0.16 0.02 30.40) = 0.027% HA ILE 101 - HG2 GLN 102 5.64 +/- 1.02 5.005% * 0.2586% (0.18 0.02 30.40) = 0.021% HA HIS+ 98 - HG3 MET 97 6.24 +/- 0.37 1.554% * 0.7773% (0.54 0.02 4.13) = 0.019% HA ILE 101 - HB VAL 99 6.79 +/- 0.30 0.880% * 0.4924% (0.34 0.02 0.33) = 0.007% HA MET 97 - HB VAL 99 8.12 +/- 0.19 0.301% * 0.8449% (0.59 0.02 0.02) = 0.004% HA SER 69 - HB VAL 99 9.92 +/- 0.34 0.095% * 0.3122% (0.22 0.02 0.02) = 0.000% HA ILE 101 - HG3 MET 97 12.41 +/- 0.84 0.030% * 0.4725% (0.33 0.02 0.02) = 0.000% HA HIS+ 98 - HG3 GLN 102 12.19 +/- 1.04 0.028% * 0.3773% (0.26 0.02 0.02) = 0.000% HA HIS+ 98 - HG2 GLN 102 12.33 +/- 0.81 0.024% * 0.4254% (0.30 0.02 0.02) = 0.000% HA ALA 33 - HG3 MET 97 11.97 +/- 0.54 0.032% * 0.2996% (0.21 0.02 0.02) = 0.000% HA MET 97 - HG2 GLN 102 14.56 +/- 0.89 0.009% * 0.4438% (0.31 0.02 0.02) = 0.000% HA MET 97 - HG3 GLN 102 14.59 +/- 1.20 0.009% * 0.3936% (0.28 0.02 0.02) = 0.000% HA SER 69 - HG2 GLN 102 14.45 +/- 1.00 0.010% * 0.1640% (0.11 0.02 0.02) = 0.000% HA ALA 33 - HB VAL 99 15.84 +/- 0.35 0.005% * 0.3122% (0.22 0.02 0.02) = 0.000% HA SER 69 - HG3 GLN 102 14.62 +/- 1.28 0.010% * 0.1454% (0.10 0.02 0.02) = 0.000% HA HIS+ 98 - HG2 MET 126 62.21 +/-17.59 0.001% * 0.9335% (0.65 0.02 0.02) = 0.000% HA HIS+ 98 - HG3 MET 126 62.15 +/-17.55 0.001% * 0.7389% (0.52 0.02 0.02) = 0.000% HA MET 97 - HG2 MET 126 64.32 +/-18.17 0.000% * 0.9737% (0.68 0.02 0.02) = 0.000% HA MET 97 - HG3 MET 126 64.28 +/-18.02 0.000% * 0.7707% (0.54 0.02 0.02) = 0.000% HA SER 69 - HG2 MET 126 65.43 +/-19.02 0.001% * 0.3598% (0.25 0.02 0.02) = 0.000% HA SER 69 - HG3 MET 126 65.39 +/-18.87 0.000% * 0.2848% (0.20 0.02 0.02) = 0.000% HA ALA 33 - HG2 GLN 102 25.06 +/- 1.35 0.000% * 0.1640% (0.11 0.02 0.02) = 0.000% HA ALA 33 - HG3 GLN 102 24.85 +/- 1.35 0.000% * 0.1454% (0.10 0.02 0.02) = 0.000% HA ILE 101 - HG2 MET 126 56.95 +/-14.60 0.000% * 0.5674% (0.40 0.02 0.02) = 0.000% HA ILE 101 - HG3 MET 126 56.86 +/-14.67 0.000% * 0.4492% (0.31 0.02 0.02) = 0.000% HA ALA 33 - HG2 MET 126 65.80 +/-15.96 0.000% * 0.3598% (0.25 0.02 0.02) = 0.000% HA ALA 33 - HG3 MET 126 65.74 +/-15.65 0.000% * 0.2848% (0.20 0.02 0.02) = 0.000% Distance limit 4.86 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 = 0.685, support = 2.4, residual support = 39.1: * HA LEU 23 - HB VAL 99 2.90 +/- 0.58 99.309% * 93.3155% (0.69 2.40 39.12) = 99.999% kept HA LEU 23 - HG2 GLN 102 11.72 +/- 0.77 0.043% * 0.7044% (0.62 0.02 0.02) = 0.000% HB THR 39 - HB3 LYS+ 78 8.06 +/- 0.50 0.409% * 0.0508% (0.04 0.02 0.02) = 0.000% HA LEU 23 - HG3 MET 97 10.34 +/- 0.58 0.077% * 0.1834% (0.16 0.02 0.02) = 0.000% HB THR 39 - HG3 MET 97 10.70 +/- 0.74 0.080% * 0.0741% (0.07 0.02 0.02) = 0.000% HA GLU- 18 - HG3 MET 97 11.66 +/- 0.62 0.045% * 0.0819% (0.07 0.02 0.02) = 0.000% HA GLU- 18 - HB VAL 99 15.76 +/- 0.23 0.007% * 0.3468% (0.31 0.02 0.02) = 0.000% HB THR 39 - HB VAL 99 16.26 +/- 0.49 0.007% * 0.3138% (0.28 0.02 0.02) = 0.000% HA ASN 15 - HB VAL 99 18.19 +/- 0.79 0.003% * 0.7383% (0.65 0.02 0.02) = 0.000% HB THR 39 - HG2 GLN 102 19.57 +/- 1.48 0.003% * 0.2845% (0.25 0.02 0.02) = 0.000% HA ASN 15 - HG3 MET 97 17.81 +/- 1.23 0.004% * 0.1743% (0.15 0.02 0.02) = 0.000% HA GLU- 18 - HB3 LYS+ 78 15.12 +/- 0.36 0.010% * 0.0562% (0.05 0.02 0.02) = 0.000% HA LEU 23 - HB3 LYS+ 78 18.15 +/- 0.90 0.003% * 0.1258% (0.11 0.02 0.02) = 0.000% HA GLU- 18 - HG2 GLN 102 25.27 +/- 1.01 0.000% * 0.3144% (0.28 0.02 0.02) = 0.000% HA ASN 15 - HG2 GLN 102 28.58 +/- 1.05 0.000% * 0.6693% (0.59 0.02 0.02) = 0.000% HA ASN 15 - HB3 LYS+ 78 23.39 +/- 1.26 0.001% * 0.1195% (0.11 0.02 0.02) = 0.000% HA LEU 23 - HG2 MET 126 58.96 +/-15.66 0.000% * 0.6312% (0.56 0.02 0.02) = 0.000% HA LEU 23 - HG3 MET 126 58.88 +/-15.70 0.000% * 0.2426% (0.21 0.02 0.02) = 0.000% HA ASN 15 - HG2 MET 126 66.54 +/-16.72 0.000% * 0.5998% (0.53 0.02 0.02) = 0.000% HA GLU- 18 - HG2 MET 126 67.62 +/-17.04 0.000% * 0.2817% (0.25 0.02 0.02) = 0.000% HB THR 39 - HG2 MET 126 64.80 +/-17.07 0.000% * 0.2549% (0.22 0.02 0.02) = 0.000% HA ASN 15 - HG3 MET 126 66.50 +/-16.46 0.000% * 0.2305% (0.20 0.02 0.02) = 0.000% HA GLU- 18 - HG3 MET 126 67.58 +/-16.75 0.000% * 0.1083% (0.10 0.02 0.02) = 0.000% HB THR 39 - HG3 MET 126 64.72 +/-16.84 0.000% * 0.0980% (0.09 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1928 (4.58, 1.87, 34.09 ppm): 9 chemical-shift based assignments, quality = 0.671, support = 3.25, residual support = 31.7: * O HA LYS+ 72 - HB3 LYS+ 72 2.88 +/- 0.09 99.820% * 97.4015% (0.67 3.25 31.73) = 99.999% kept HA LYS+ 78 - HB3 LYS+ 72 8.87 +/- 1.00 0.137% * 0.5191% (0.58 0.02 0.02) = 0.001% HA LYS+ 72 - HB2 LYS+ 66 11.21 +/- 0.29 0.030% * 0.0549% (0.06 0.02 0.02) = 0.000% HA LYS+ 78 - HB VAL 94 17.10 +/- 0.61 0.002% * 0.6214% (0.70 0.02 0.02) = 0.000% HA LYS+ 72 - HB VAL 94 17.63 +/- 0.66 0.002% * 0.7180% (0.80 0.02 0.02) = 0.000% HA ASP- 25 - HB VAL 94 19.35 +/- 0.79 0.001% * 0.3335% (0.37 0.02 0.02) = 0.000% HA ASP- 25 - HB3 LYS+ 72 22.08 +/- 0.48 0.001% * 0.2786% (0.31 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 LYS+ 66 16.55 +/- 0.63 0.003% * 0.0475% (0.05 0.02 0.02) = 0.000% HA ASP- 25 - HB2 LYS+ 66 15.78 +/- 0.75 0.004% * 0.0255% (0.03 0.02 0.02) = 0.000% Distance limit 4.30 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) HB2 LYS+ 66 - HB2 LYS+ 66 (0.09) Peak 1933 (0.97, 2.18, 33.97 ppm): 24 chemical-shift based assignments, quality = 0.49, support = 3.0, residual support = 34.8: * O T QG2 VAL 99 - HB VAL 99 2.13 +/- 0.02 99.141% * 95.7150% (0.49 3.00 34.84) = 99.999% kept T QG2 VAL 99 - HG3 MET 97 5.26 +/- 0.81 0.663% * 0.1506% (0.12 0.02 0.02) = 0.001% QG2 VAL 73 - HG2 GLN 102 8.05 +/- 1.16 0.056% * 0.2572% (0.20 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 99 8.59 +/- 0.29 0.023% * 0.2623% (0.20 0.02 0.02) = 0.000% T QG2 VAL 99 - HG2 GLN 102 10.34 +/- 0.82 0.009% * 0.7006% (0.54 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 99 10.33 +/- 0.97 0.009% * 0.2342% (0.18 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 MET 97 8.23 +/- 0.80 0.034% * 0.0553% (0.04 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 MET 97 9.02 +/- 0.59 0.020% * 0.0619% (0.05 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 99 11.05 +/- 0.65 0.005% * 0.1623% (0.12 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LYS+ 78 8.84 +/- 1.00 0.025% * 0.0344% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 GLN 102 12.16 +/- 1.39 0.004% * 0.1782% (0.14 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 LYS+ 78 11.92 +/- 0.68 0.003% * 0.0938% (0.07 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 MET 97 11.52 +/- 0.92 0.004% * 0.0383% (0.03 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 GLN 102 17.07 +/- 1.02 0.000% * 0.2880% (0.22 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 LYS+ 78 14.29 +/- 0.30 0.001% * 0.0386% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 78 13.61 +/- 0.54 0.002% * 0.0239% (0.02 0.02 0.02) = 0.000% T QG2 VAL 99 - HG2 MET 126 50.32 +/-13.30 0.000% * 0.6061% (0.47 0.02 0.02) = 0.000% T QG2 VAL 99 - HG3 MET 126 50.27 +/-13.25 0.000% * 0.2329% (0.18 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 MET 126 53.12 +/-15.76 0.000% * 0.2225% (0.17 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 MET 126 53.09 +/-15.65 0.000% * 0.0855% (0.07 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 MET 126 50.92 +/-12.16 0.000% * 0.2492% (0.19 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 MET 126 48.24 +/-11.77 0.000% * 0.1542% (0.12 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 MET 126 50.86 +/-11.99 0.000% * 0.0958% (0.07 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 MET 126 48.15 +/-11.69 0.000% * 0.0593% (0.05 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.961, support = 4.22, residual support = 76.5: * O T QG1 VAL 94 - HB VAL 94 2.13 +/- 0.01 99.786% * 95.1223% (0.96 4.22 76.48) = 99.999% kept QD2 LEU 17 - HB VAL 94 7.15 +/- 0.83 0.104% * 0.4158% (0.89 0.02 0.02) = 0.000% QD2 LEU 90 - HB VAL 94 9.28 +/- 1.21 0.029% * 0.3763% (0.80 0.02 0.02) = 0.000% QG1 VAL 13 - HB VAL 94 11.72 +/- 2.49 0.017% * 0.4040% (0.86 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LYS+ 72 8.57 +/- 0.16 0.024% * 0.2199% (0.47 0.02 0.02) = 0.000% QG2 VAL 13 - HB VAL 94 10.89 +/- 2.36 0.021% * 0.1852% (0.39 0.02 0.02) = 0.000% QD1 ILE 29 - HB VAL 94 12.01 +/- 0.65 0.003% * 0.4040% (0.86 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 94 11.27 +/- 0.36 0.005% * 0.2550% (0.54 0.02 0.02) = 0.000% QD1 ILE 100 - HB3 LYS+ 72 10.84 +/- 1.03 0.007% * 0.0526% (0.11 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LYS+ 72 14.67 +/- 0.28 0.001% * 0.3585% (0.76 0.02 0.02) = 0.000% T QG1 VAL 94 - HB3 LYS+ 72 14.97 +/- 0.61 0.001% * 0.3884% (0.83 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 LYS+ 72 16.38 +/- 0.24 0.000% * 0.3483% (0.74 0.02 0.02) = 0.000% QD1 ILE 100 - HB VAL 94 14.71 +/- 0.66 0.001% * 0.0610% (0.13 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 72 21.74 +/- 1.16 0.000% * 0.3244% (0.69 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 LYS+ 72 24.04 +/- 2.03 0.000% * 0.3483% (0.74 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 LYS+ 72 23.07 +/- 1.96 0.000% * 0.1597% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 72 49.41 +/-11.97 0.000% * 0.2668% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB VAL 94 51.03 +/-10.46 0.000% * 0.3094% (0.66 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.926, support = 3.97, residual support = 76.5: * O T QG2 VAL 94 - HB VAL 94 2.12 +/- 0.02 98.199% * 93.2073% (0.93 3.97 76.48) = 99.993% kept QG2 ILE 68 - HB3 LYS+ 72 4.43 +/- 0.16 1.210% * 0.4067% (0.80 0.02 7.16) = 0.005% T QG2 THR 96 - HB VAL 94 6.11 +/- 0.46 0.187% * 0.3213% (0.63 0.02 0.02) = 0.001% QD1 ILE 19 - HB VAL 94 7.29 +/- 0.99 0.095% * 0.4868% (0.96 0.02 0.02) = 0.001% HG LEU 74 - HB3 LYS+ 72 6.11 +/- 0.86 0.257% * 0.0851% (0.17 0.02 1.39) = 0.000% HG12 ILE 19 - HB VAL 94 8.82 +/- 1.12 0.029% * 0.4584% (0.90 0.02 0.02) = 0.000% T QG2 THR 96 - HB3 LYS+ 72 9.86 +/- 0.46 0.010% * 0.2782% (0.55 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LYS+ 72 12.92 +/- 0.86 0.002% * 0.4215% (0.83 0.02 0.02) = 0.000% QG2 ILE 68 - HB VAL 94 13.34 +/- 0.57 0.002% * 0.4698% (0.93 0.02 0.02) = 0.000% T QG2 VAL 94 - HB3 LYS+ 72 13.08 +/- 0.48 0.002% * 0.4067% (0.80 0.02 0.02) = 0.000% QG1 VAL 65 - HB3 LYS+ 72 13.78 +/- 0.78 0.001% * 0.3592% (0.71 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LYS+ 72 15.48 +/- 1.15 0.001% * 0.3969% (0.78 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LYS+ 72 13.96 +/- 0.92 0.001% * 0.1928% (0.38 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LYS+ 72 16.05 +/- 0.31 0.001% * 0.3982% (0.78 0.02 0.02) = 0.000% QG1 VAL 65 - HB VAL 94 17.41 +/- 0.53 0.000% * 0.4148% (0.82 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 94 14.13 +/- 0.78 0.001% * 0.0983% (0.19 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 72 18.70 +/- 0.30 0.000% * 0.4249% (0.84 0.02 0.02) = 0.000% QG2 ILE 48 - HB VAL 94 19.90 +/- 0.62 0.000% * 0.4908% (0.97 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 94 19.94 +/- 0.29 0.000% * 0.4598% (0.91 0.02 0.02) = 0.000% QG1 VAL 62 - HB VAL 94 20.32 +/- 1.24 0.000% * 0.2226% (0.44 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.866, support = 5.25, residual support = 39.1: * T QD1 LEU 23 - HB VAL 99 2.56 +/- 0.62 82.514% * 97.0704% (0.87 5.25 39.12) = 99.986% kept QD1 ILE 101 - HB VAL 99 3.87 +/- 0.32 15.680% * 0.0653% (0.15 0.02 0.33) = 0.013% QD1 ILE 101 - HG2 GLN 102 6.82 +/- 0.92 0.819% * 0.0589% (0.14 0.02 30.40) = 0.001% T QD1 LEU 23 - HG3 MET 97 7.91 +/- 0.64 0.149% * 0.1118% (0.26 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 GLN 102 6.38 +/- 0.75 0.649% * 0.0097% (0.02 0.02 30.40) = 0.000% T QD1 LEU 23 - HG2 GLN 102 11.36 +/- 0.95 0.014% * 0.3333% (0.78 0.02 0.02) = 0.000% QG2 VAL 122 - HG2 MET 126 12.25 +/- 1.34 0.014% * 0.3440% (0.81 0.02 0.02) = 0.000% QG2 ILE 48 - HB VAL 99 9.91 +/- 0.55 0.043% * 0.0609% (0.14 0.02 0.02) = 0.000% QG2 VAL 122 - HG3 MET 126 12.18 +/- 1.41 0.012% * 0.1502% (0.35 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 MET 97 9.30 +/- 0.67 0.055% * 0.0198% (0.05 0.02 0.02) = 0.000% QD1 LEU 23 - HG3 GLN 102 10.94 +/- 1.03 0.016% * 0.0551% (0.13 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 GLN 102 13.24 +/- 1.11 0.010% * 0.0549% (0.13 0.02 0.02) = 0.000% QD1 LEU 23 - HB3 LYS+ 78 14.56 +/- 0.67 0.003% * 0.0450% (0.11 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 MET 97 13.32 +/- 0.82 0.006% * 0.0184% (0.04 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 GLN 102 12.81 +/- 0.87 0.009% * 0.0091% (0.02 0.02 0.02) = 0.000% QD1 ILE 101 - HB3 LYS+ 78 14.75 +/- 0.66 0.004% * 0.0079% (0.02 0.02 0.02) = 0.000% QG2 VAL 122 - HG2 GLN 102 39.81 +/-11.67 0.000% * 0.3333% (0.78 0.02 0.02) = 0.000% QG2 VAL 122 - HB VAL 99 40.40 +/-10.95 0.000% * 0.3698% (0.87 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 78 17.64 +/- 0.53 0.001% * 0.0074% (0.02 0.02 0.02) = 0.000% T QD1 LEU 23 - HG2 MET 126 49.16 +/-12.58 0.000% * 0.3440% (0.81 0.02 0.02) = 0.000% QG2 VAL 122 - HG3 GLN 102 39.46 +/-11.58 0.000% * 0.0551% (0.13 0.02 0.02) = 0.000% T QD1 LEU 23 - HG3 MET 126 49.09 +/-12.56 0.000% * 0.1502% (0.35 0.02 0.02) = 0.000% QG2 VAL 122 - HG3 MET 97 44.80 +/-11.84 0.000% * 0.1118% (0.26 0.02 0.02) = 0.000% QD1 ILE 101 - HG2 MET 126 47.50 +/-11.83 0.000% * 0.0608% (0.14 0.02 0.02) = 0.000% QG2 VAL 122 - HB3 LYS+ 78 48.86 +/-12.57 0.000% * 0.0450% (0.11 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 MET 126 47.42 +/-11.87 0.000% * 0.0265% (0.06 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 MET 126 45.70 +/- 9.68 0.000% * 0.0567% (0.13 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 MET 126 45.61 +/- 9.62 0.000% * 0.0247% (0.06 0.02 0.02) = 0.000% Distance limit 4.70 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 = 0.114, support = 2.05, residual support = 13.9: HN LEU 17 - HG3 GLN 16 3.59 +/- 0.79 43.210% * 40.8210% (0.23 4.05 27.42) = 50.741% kept * HN GLN 102 - HG3 GLN 102 3.66 +/- 0.76 37.681% * 41.6975% (0.21 4.34 32.59) = 45.199% HN MET 97 - HG3 MET 97 4.45 +/- 0.69 15.160% * 9.2233% (0.07 3.05 16.30) = 4.022% HN THR 96 - HG3 MET 97 6.52 +/- 1.02 1.784% * 0.2769% (0.31 0.02 10.00) = 0.014% HN PHE 21 - HG3 GLN 16 7.44 +/- 1.35 0.628% * 0.5864% (0.66 0.02 0.02) = 0.011% HN ARG+ 22 - HG3 MET 97 6.65 +/- 0.61 0.945% * 0.2511% (0.28 0.02 0.02) = 0.007% HN PHE 21 - HG3 MET 97 7.82 +/- 0.79 0.343% * 0.3101% (0.35 0.02 0.54) = 0.003% HN ARG+ 22 - HG3 GLN 16 10.73 +/- 1.36 0.063% * 0.4748% (0.53 0.02 0.02) = 0.001% HN THR 96 - HG3 GLN 16 10.93 +/- 0.85 0.049% * 0.5236% (0.59 0.02 0.02) = 0.001% HN MET 97 - HG3 GLN 16 10.21 +/- 1.05 0.075% * 0.1145% (0.13 0.02 0.02) = 0.000% HN ARG+ 22 - HG3 GLN 102 13.94 +/- 0.92 0.010% * 0.6265% (0.70 0.02 0.02) = 0.000% HN LEU 17 - HG3 MET 97 12.04 +/- 0.79 0.025% * 0.1067% (0.12 0.02 0.02) = 0.000% HN PHE 21 - HG3 GLN 102 17.46 +/- 0.97 0.003% * 0.7737% (0.86 0.02 0.02) = 0.000% HN GLN 102 - HG3 MET 97 13.55 +/- 0.94 0.016% * 0.0770% (0.09 0.02 0.02) = 0.000% HN THR 96 - HG3 GLN 102 19.44 +/- 1.19 0.001% * 0.6908% (0.77 0.02 0.02) = 0.000% HN MET 97 - HG3 GLN 102 16.23 +/- 1.14 0.004% * 0.1511% (0.17 0.02 0.02) = 0.000% HN ARG+ 22 - HG3 MET 126 61.86 +/-16.90 0.000% * 0.4774% (0.53 0.02 0.02) = 0.000% HN LEU 17 - HG3 GLN 102 23.20 +/- 0.98 0.000% * 0.2663% (0.30 0.02 0.02) = 0.000% HN THR 96 - HG3 MET 126 67.16 +/-18.69 0.000% * 0.5264% (0.59 0.02 0.02) = 0.000% HN GLN 102 - HG3 GLN 16 23.20 +/- 1.44 0.001% * 0.1456% (0.16 0.02 0.02) = 0.000% HN PHE 21 - HG3 MET 126 62.41 +/-16.26 0.000% * 0.5896% (0.66 0.02 0.02) = 0.000% HN THR 96 - HG2 MET 126 67.20 +/-18.91 0.000% * 0.2111% (0.24 0.02 0.02) = 0.000% HN ARG+ 22 - HG2 MET 126 61.93 +/-16.96 0.000% * 0.1914% (0.21 0.02 0.02) = 0.000% HN MET 97 - HG3 MET 126 64.15 +/-17.62 0.000% * 0.1151% (0.13 0.02 0.02) = 0.000% HN PHE 21 - HG2 MET 126 62.46 +/-16.39 0.000% * 0.2364% (0.26 0.02 0.02) = 0.000% HN GLN 102 - HG3 MET 126 56.96 +/-15.01 0.000% * 0.1464% (0.16 0.02 0.02) = 0.000% HN MET 97 - HG2 MET 126 64.20 +/-17.76 0.000% * 0.0462% (0.05 0.02 0.02) = 0.000% HN LEU 17 - HG3 MET 126 64.74 +/-16.11 0.000% * 0.2029% (0.23 0.02 0.02) = 0.000% HN GLN 102 - HG2 MET 126 57.05 +/-14.93 0.000% * 0.0587% (0.07 0.02 0.02) = 0.000% HN LEU 17 - HG2 MET 126 64.79 +/-16.33 0.000% * 0.0814% (0.09 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 0.774, support = 4.97, residual support = 76.0: * O HA GLN 16 - HG3 GLN 16 3.05 +/- 0.72 92.901% * 94.0684% (0.77 4.97 75.97) = 99.985% kept HA LYS+ 20 - HG3 GLN 16 6.26 +/- 1.09 2.115% * 0.2319% (0.47 0.02 0.02) = 0.006% HA VAL 99 - HG3 MET 97 6.55 +/- 0.72 2.323% * 0.1492% (0.31 0.02 0.02) = 0.004% HA2 GLY 30 - HG3 GLN 16 8.38 +/- 0.93 0.377% * 0.3554% (0.73 0.02 0.02) = 0.002% HA LYS+ 20 - HG3 MET 97 7.96 +/- 0.77 1.349% * 0.0852% (0.17 0.02 6.06) = 0.001% HA VAL 99 - HG3 GLN 102 9.23 +/- 1.13 0.302% * 0.3788% (0.78 0.02 0.02) = 0.001% HA ASN 89 - HG3 GLN 16 11.84 +/- 3.30 0.364% * 0.0717% (0.15 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 97 9.74 +/- 0.65 0.174% * 0.1389% (0.28 0.02 0.02) = 0.000% HA THR 61 - HG3 GLN 102 13.50 +/- 1.27 0.029% * 0.3788% (0.78 0.02 0.02) = 0.000% HA VAL 99 - HG3 GLN 16 15.75 +/- 1.39 0.007% * 0.4061% (0.83 0.02 0.02) = 0.000% HA GLN 16 - HG3 MET 97 14.27 +/- 0.86 0.020% * 0.1389% (0.28 0.02 0.02) = 0.000% HA2 GLY 30 - HG3 MET 97 14.96 +/- 0.77 0.015% * 0.1306% (0.27 0.02 0.02) = 0.000% HA THR 61 - HG3 MET 97 15.77 +/- 0.96 0.010% * 0.1492% (0.31 0.02 0.02) = 0.000% HA THR 39 - HG3 GLN 16 19.51 +/- 1.08 0.003% * 0.3782% (0.77 0.02 0.02) = 0.000% HA THR 39 - HG3 GLN 102 20.44 +/- 1.66 0.002% * 0.3528% (0.72 0.02 0.02) = 0.000% HA LYS+ 20 - HG3 GLN 102 19.12 +/- 0.99 0.003% * 0.2164% (0.44 0.02 0.02) = 0.000% HA2 GLY 30 - HG3 GLN 102 23.51 +/- 0.97 0.001% * 0.3315% (0.68 0.02 0.02) = 0.000% HA GLN 16 - HG3 GLN 102 24.45 +/- 1.20 0.001% * 0.3528% (0.72 0.02 0.02) = 0.000% HA THR 61 - HG3 GLN 16 24.21 +/- 1.42 0.001% * 0.4061% (0.83 0.02 0.02) = 0.000% HA ASN 89 - HG3 MET 97 18.41 +/- 2.44 0.006% * 0.0264% (0.05 0.02 0.02) = 0.000% HA VAL 99 - HG3 MET 126 60.11 +/-16.24 0.001% * 0.2162% (0.44 0.02 0.02) = 0.000% HA LYS+ 20 - HG3 MET 126 63.82 +/-16.69 0.000% * 0.1235% (0.25 0.02 0.02) = 0.000% HA GLN 16 - HG3 MET 126 64.68 +/-16.15 0.000% * 0.2013% (0.41 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLN 102 32.16 +/- 2.53 0.000% * 0.0669% (0.14 0.02 0.02) = 0.000% HA2 GLY 30 - HG3 MET 126 61.39 +/-14.11 0.000% * 0.1892% (0.39 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 126 65.13 +/-16.67 0.000% * 0.2013% (0.41 0.02 0.02) = 0.000% HA THR 61 - HG3 MET 126 55.43 +/-12.48 0.000% * 0.2162% (0.44 0.02 0.02) = 0.000% HA ASN 89 - HG3 MET 126 71.69 +/-17.10 0.000% * 0.0382% (0.08 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1940 (4.69, 2.11, 33.83 ppm): 8 chemical-shift based assignments, quality = 0.336, support = 3.93, residual support = 76.0: O HA GLN 16 - HG2 GLN 16 3.22 +/- 0.47 99.385% * 98.0855% (0.34 3.93 75.97) = 99.998% kept HA ASN 89 - HG2 GLN 16 12.12 +/- 3.24 0.220% * 0.3725% (0.25 0.02 0.02) = 0.001% HA2 GLY 30 - HG2 GLN 16 8.70 +/- 0.97 0.363% * 0.1964% (0.13 0.02 0.02) = 0.001% HA TYR 83 - HG2 GLN 16 15.21 +/- 1.04 0.015% * 0.2367% (0.16 0.02 0.02) = 0.000% HA VAL 99 - HG2 GLN 16 16.37 +/- 1.33 0.008% * 0.4181% (0.28 0.02 0.02) = 0.000% HA PRO 35 - HG2 GLN 16 17.86 +/- 1.06 0.005% * 0.1282% (0.09 0.02 0.02) = 0.000% HA THR 39 - HG2 GLN 16 20.35 +/- 0.77 0.002% * 0.2367% (0.16 0.02 0.02) = 0.000% HA THR 61 - HG2 GLN 16 24.89 +/- 1.21 0.001% * 0.3260% (0.22 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 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) HG3 MET 126 - HG3 MET 126 (0.07) HG3 MET 97 - HG3 MET 97 (0.04) 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) HG3 MET 97 - HG3 MET 97 (0.30) HG2 MET 126 - HG2 MET 126 (0.18) Peak 1949 (1.91, 2.23, 33.79 ppm): 60 chemical-shift based assignments, quality = 0.514, support = 2.1, residual support = 21.1: * O T HB3 GLN 102 - HG3 GLN 102 2.68 +/- 0.22 45.397% * 60.4003% (0.79 3.25 32.59) = 64.776% kept O HB3 GLN 16 - HG3 GLN 16 2.66 +/- 0.24 48.435% * 30.7663% (0.33 3.97 75.97) = 35.203% T HB2 GLU- 10 - HG3 GLN 16 6.09 +/- 1.89 5.926% * 0.1409% (0.30 0.02 3.67) = 0.020% HB ILE 29 - HG3 GLN 16 8.16 +/- 1.13 0.099% * 0.2838% (0.60 0.02 0.02) = 0.001% T HG2 GLU- 18 - HG3 GLN 16 8.95 +/- 1.38 0.051% * 0.1551% (0.33 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG3 GLN 102 11.98 +/- 1.41 0.007% * 0.3848% (0.82 0.02 0.02) = 0.000% HB ILE 29 - HG3 MET 97 9.32 +/- 0.75 0.035% * 0.0719% (0.15 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 GLN 102 12.30 +/- 0.93 0.005% * 0.3346% (0.71 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 MET 126 10.99 +/- 1.04 0.011% * 0.1508% (0.32 0.02 0.02) = 0.000% T HB3 ARG+ 53 - HG3 GLN 16 13.69 +/- 1.53 0.003% * 0.3157% (0.67 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 GLN 16 14.45 +/- 1.75 0.003% * 0.3584% (0.76 0.02 0.02) = 0.000% HB3 CYS 123 - HG2 MET 126 11.17 +/- 1.00 0.010% * 0.0510% (0.11 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 MET 97 12.33 +/- 0.67 0.005% * 0.0907% (0.19 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 MET 97 13.06 +/- 1.23 0.004% * 0.0393% (0.08 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG3 MET 97 13.09 +/- 0.63 0.004% * 0.0393% (0.08 0.02 0.02) = 0.000% T HB3 GLN 102 - HG3 MET 97 15.63 +/- 1.04 0.001% * 0.1009% (0.22 0.02 0.02) = 0.000% HB ILE 29 - HG3 GLN 102 18.86 +/- 1.04 0.000% * 0.2649% (0.56 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG3 MET 97 15.46 +/- 1.79 0.002% * 0.0357% (0.08 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG3 MET 97 18.12 +/- 1.46 0.001% * 0.1044% (0.22 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLN 102 28.33 +/- 5.96 0.000% * 0.3669% (0.78 0.02 0.02) = 0.000% T HB3 ARG+ 53 - HG3 GLN 102 22.32 +/- 1.03 0.000% * 0.2948% (0.63 0.02 0.02) = 0.000% T HB3 ARG+ 53 - HG3 MET 97 19.44 +/- 1.04 0.000% * 0.0799% (0.17 0.02 0.02) = 0.000% T HB3 GLN 102 - HG3 GLN 16 25.89 +/- 1.45 0.000% * 0.3987% (0.85 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLN 102 27.38 +/- 5.85 0.000% * 0.1155% (0.25 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 GLN 102 23.89 +/- 1.23 0.000% * 0.1448% (0.31 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG3 GLN 16 29.39 +/- 1.21 0.000% * 0.4122% (0.88 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG3 GLN 102 25.12 +/- 1.76 0.000% * 0.1316% (0.28 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 GLN 102 36.89 +/- 9.11 0.000% * 0.1316% (0.28 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG3 GLN 102 26.28 +/- 1.29 0.000% * 0.1448% (0.31 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 102 49.35 +/-14.29 0.000% * 0.2339% (0.50 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 MET 126 28.27 +/- 2.16 0.000% * 0.0848% (0.18 0.02 0.02) = 0.000% T HB3 GLN 102 - HG3 MET 126 57.52 +/-15.71 0.000% * 0.2400% (0.51 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 MET 126 57.70 +/-14.86 0.000% * 0.2157% (0.46 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLN 16 40.57 +/- 6.29 0.000% * 0.3931% (0.84 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 97 36.55 +/- 5.94 0.000% * 0.0995% (0.21 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 16 57.08 +/-15.17 0.000% * 0.2506% (0.53 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 126 38.45 +/- 4.85 0.000% * 0.2366% (0.50 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG3 MET 126 56.33 +/-15.06 0.000% * 0.2481% (0.53 0.02 0.02) = 0.000% HB2 PRO 116 - HG2 MET 126 28.38 +/- 1.84 0.000% * 0.0287% (0.06 0.02 0.02) = 0.000% T HB3 GLN 102 - HG2 MET 126 57.60 +/-15.61 0.000% * 0.0812% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLN 16 39.90 +/- 5.77 0.000% * 0.1238% (0.26 0.02 0.02) = 0.000% HB2 LEU 23 - HG2 MET 126 57.79 +/-14.79 0.000% * 0.0730% (0.16 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 GLN 16 45.89 +/- 9.55 0.000% * 0.1409% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 97 35.68 +/- 5.62 0.000% * 0.0313% (0.07 0.02 0.02) = 0.000% HB ILE 29 - HG3 MET 126 61.61 +/-15.08 0.000% * 0.1708% (0.36 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 MET 97 55.32 +/-15.41 0.000% * 0.0634% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 126 39.39 +/- 5.81 0.000% * 0.0745% (0.16 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 MET 97 43.74 +/- 9.42 0.000% * 0.0357% (0.08 0.02 0.02) = 0.000% HB2 PRO 112 - HG2 MET 126 38.58 +/- 4.38 0.000% * 0.0800% (0.17 0.02 0.02) = 0.000% T HB3 ARG+ 53 - HG3 MET 126 57.11 +/-13.25 0.000% * 0.1901% (0.40 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG2 MET 126 56.43 +/-15.09 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 MET 126 65.49 +/-16.53 0.000% * 0.0933% (0.20 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG3 MET 126 63.42 +/-15.97 0.000% * 0.0848% (0.18 0.02 0.02) = 0.000% HB ILE 29 - HG2 MET 126 61.68 +/-15.26 0.000% * 0.0578% (0.12 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 MET 126 39.52 +/- 5.33 0.000% * 0.0252% (0.05 0.02 0.02) = 0.000% T HB3 ARG+ 53 - HG2 MET 126 57.19 +/-13.32 0.000% * 0.0643% (0.14 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG3 MET 126 67.01 +/-16.05 0.000% * 0.0933% (0.20 0.02 0.02) = 0.000% HB3 GLN 16 - HG2 MET 126 65.53 +/-16.74 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG2 MET 126 63.46 +/-16.18 0.000% * 0.0287% (0.06 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG2 MET 126 67.06 +/-16.37 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% Distance limit 3.74 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 = 76.0: * O T HA LYS+ 81 - HB3 LYS+ 81 2.56 +/- 0.14 99.993% * 99.1230% (0.75 4.15 76.04) = 100.000% kept T HB3 SER 69 - HB3 LYS+ 81 12.70 +/- 0.45 0.007% * 0.3905% (0.61 0.02 0.02) = 0.000% HB2 TRP 51 - HB3 LYS+ 81 22.05 +/- 0.56 0.000% * 0.4865% (0.76 0.02 0.02) = 0.000% Distance limit 4.96 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 = 0.862, support = 1.99, residual support = 9.43: HN GLU- 109 - HB3 LYS+ 108 2.88 +/- 0.58 72.072% * 96.7319% (0.86 2.00 9.46) = 99.677% kept * O HN LYS+ 108 - HB3 LYS+ 108 3.55 +/- 0.37 27.921% * 0.8085% (0.72 0.02 12.14) = 0.323% HN ALA 103 - HB3 LYS+ 108 16.34 +/- 2.09 0.003% * 0.9594% (0.86 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 108 15.84 +/- 2.14 0.004% * 0.2155% (0.19 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 108 24.07 +/- 4.14 0.000% * 0.6262% (0.56 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 108 31.78 +/- 4.11 0.000% * 0.5092% (0.45 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 108 31.22 +/- 2.61 0.000% * 0.1493% (0.13 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.62 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 = 0.496, support = 0.0163, residual support = 0.0163: HN ASN 89 - HB3 LYS+ 81 15.83 +/- 0.81 54.546% * 31.2778% (0.61 0.02 0.02) = 81.712% kept HN ALA 91 - HB3 LYS+ 81 17.50 +/- 1.56 31.573% * 5.9339% (0.12 0.02 0.02) = 8.973% HN ASP- 28 - HB3 LYS+ 81 21.92 +/- 0.55 7.872% * 19.1829% (0.37 0.02 0.02) = 7.233% HN GLU- 12 - HB3 LYS+ 81 23.85 +/- 1.56 5.084% * 5.2279% (0.10 0.02 0.02) = 1.273% HN THR 106 - HB3 LYS+ 81 32.74 +/- 1.67 0.774% * 17.8265% (0.35 0.02 0.02) = 0.661% HN ASP- 115 - HB3 LYS+ 81 47.81 +/- 6.98 0.151% * 20.5510% (0.40 0.02 0.02) = 0.148% Distance limit 4.75 A violated in 20 structures by 11.08 A, eliminated. Peak unassigned. Peak 1961 (8.24, 2.03, 33.03 ppm): Eliminated by volume filter. No tentative assignment possible. 22 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ASP- 115 - HB3 MET 118 11.52 +/- 0.78 48.375% * 2.3386% (0.22 0.02 0.02) = 32.294% HN THR 106 - HB3 LYS+ 110 13.55 +/- 2.08 23.664% * 4.5562% (0.44 0.02 0.02) = 30.778% HN ASP- 115 - HB3 LYS+ 110 15.16 +/- 1.68 10.749% * 3.8826% (0.37 0.02 0.02) = 11.914% HN GLY 58 - HB3 LYS+ 110 20.20 +/- 4.82 4.362% * 8.6408% (0.83 0.02 0.02) = 10.758% HN VAL 105 - HB3 LYS+ 110 15.19 +/- 1.70 9.798% * 3.5602% (0.34 0.02 0.02) = 9.958% HN SER 49 - HB3 LYS+ 110 25.40 +/- 5.32 0.745% * 8.1920% (0.79 0.02 0.02) = 1.741% HN LEU 67 - HB3 LYS+ 110 28.48 +/- 3.50 0.300% * 8.5834% (0.82 0.02 0.02) = 0.736% HN THR 106 - HB3 MET 118 33.38 +/- 6.89 0.530% * 2.7444% (0.26 0.02 0.02) = 0.415% HN VAL 105 - HB3 MET 118 33.78 +/- 7.87 0.436% * 2.1444% (0.21 0.02 0.02) = 0.267% HN GLY 58 - HB3 MET 118 35.88 +/- 7.48 0.153% * 5.2046% (0.50 0.02 0.02) = 0.227% HN LEU 67 - HB3 MET 118 44.17 +/-10.66 0.146% * 5.1700% (0.50 0.02 0.02) = 0.215% HN GLU- 45 - HB3 LYS+ 110 28.16 +/- 4.44 0.289% * 1.9280% (0.18 0.02 0.02) = 0.159% HN GLU- 12 - HB3 MET 118 50.12 +/-11.92 0.075% * 4.9343% (0.47 0.02 0.02) = 0.106% HN LYS+ 81 - HB3 LYS+ 110 39.05 +/- 4.15 0.037% * 8.5834% (0.82 0.02 0.02) = 0.090% HN GLU- 12 - HB3 LYS+ 110 40.12 +/- 5.17 0.038% * 8.1920% (0.79 0.02 0.02) = 0.089% HN SER 49 - HB3 MET 118 39.39 +/- 7.38 0.053% * 4.9343% (0.47 0.02 0.02) = 0.075% HN LYS+ 81 - HB3 MET 118 52.21 +/-10.88 0.028% * 5.1700% (0.50 0.02 0.02) = 0.042% HN VAL 94 - HB3 LYS+ 110 42.13 +/- 4.89 0.037% * 3.8826% (0.37 0.02 0.02) = 0.041% HN ALA 11 - HB3 LYS+ 110 38.40 +/- 5.52 0.052% * 2.4078% (0.23 0.02 0.02) = 0.035% HN ALA 11 - HB3 MET 118 48.86 +/-11.21 0.053% * 1.4503% (0.14 0.02 0.02) = 0.022% HN VAL 94 - HB3 MET 118 54.56 +/-12.31 0.028% * 2.3386% (0.22 0.02 0.02) = 0.018% HN GLU- 45 - HB3 MET 118 42.70 +/- 8.73 0.053% * 1.1613% (0.11 0.02 0.02) = 0.018% Peak unassigned. Peak 1963 (4.26, 1.79, 33.17 ppm): 22 chemical-shift based assignments, quality = 0.292, support = 3.08, residual support = 12.1: * O HA LYS+ 108 - HB3 LYS+ 108 2.79 +/- 0.21 97.563% * 79.4164% (0.29 3.08 12.14) = 99.959% kept HA GLU- 107 - HB3 LYS+ 108 5.47 +/- 0.43 2.029% * 1.4983% (0.85 0.02 3.81) = 0.039% HA THR 106 - HB3 LYS+ 108 7.52 +/- 0.84 0.372% * 0.2926% (0.17 0.02 0.02) = 0.001% HA GLU- 56 - HB3 LYS+ 108 19.82 +/- 5.00 0.027% * 1.5422% (0.87 0.02 0.02) = 0.001% HA PRO 59 - HB3 LYS+ 108 16.66 +/- 3.25 0.004% * 0.9458% (0.54 0.02 0.02) = 0.000% HA GLU- 64 - HB3 LYS+ 108 17.72 +/- 1.93 0.002% * 1.6559% (0.94 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 108 24.64 +/- 4.73 0.001% * 0.5156% (0.29 0.02 0.02) = 0.000% HA PRO 52 - HB3 LYS+ 108 26.27 +/- 4.53 0.000% * 1.2131% (0.69 0.02 0.02) = 0.000% HA ASN 119 - HB3 LYS+ 108 29.06 +/- 4.57 0.000% * 1.4983% (0.85 0.02 0.02) = 0.000% HB3 SER 49 - HB3 LYS+ 108 24.64 +/- 4.93 0.000% * 0.4115% (0.23 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LYS+ 108 30.32 +/- 2.26 0.000% * 1.6669% (0.94 0.02 0.02) = 0.000% HA ASN 76 - HB3 LYS+ 108 31.33 +/- 2.75 0.000% * 1.4492% (0.82 0.02 0.02) = 0.000% HA VAL 122 - HB3 LYS+ 108 34.86 +/- 6.25 0.000% * 0.8132% (0.46 0.02 0.02) = 0.000% HA ALA 42 - HB3 LYS+ 108 28.05 +/- 3.07 0.000% * 0.2926% (0.17 0.02 0.02) = 0.000% HA ALA 11 - HB3 LYS+ 108 37.40 +/- 4.67 0.000% * 1.3377% (0.76 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LYS+ 108 37.31 +/- 2.86 0.000% * 1.2131% (0.69 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 LYS+ 108 33.45 +/- 4.80 0.000% * 0.4166% (0.24 0.02 0.02) = 0.000% HA CYS 121 - HB3 LYS+ 108 32.88 +/- 5.14 0.000% * 0.2578% (0.15 0.02 0.02) = 0.000% HA VAL 94 - HB3 LYS+ 108 38.51 +/- 3.13 0.000% * 1.1476% (0.65 0.02 0.02) = 0.000% HA GLU- 10 - HB3 LYS+ 108 35.45 +/- 4.76 0.000% * 0.5156% (0.29 0.02 0.02) = 0.000% HA SER 85 - HB3 LYS+ 108 41.34 +/- 2.96 0.000% * 1.2131% (0.69 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 108 44.99 +/- 3.15 0.000% * 0.6868% (0.39 0.02 0.02) = 0.000% Distance limit 4.23 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 = 0.671, support = 2.0, residual support = 27.1: * O T HA LYS+ 110 - HB3 LYS+ 110 2.73 +/- 0.15 99.997% * 91.5109% (0.67 2.00 27.08) = 100.000% kept T HB3 SER 49 - HB3 LYS+ 110 26.32 +/- 6.08 0.000% * 1.1241% (0.82 0.02 0.02) = 0.000% HA ARG+ 53 - HB3 LYS+ 110 26.21 +/- 5.63 0.000% * 1.1556% (0.85 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 LYS+ 110 35.67 +/- 6.10 0.000% * 0.8225% (0.60 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 110 28.14 +/- 5.06 0.000% * 0.8225% (0.60 0.02 0.02) = 0.000% HA LYS+ 63 - HB3 LYS+ 110 23.83 +/- 3.69 0.000% * 0.3696% (0.27 0.02 0.02) = 0.000% HA LYS+ 110 - HB3 MET 118 24.12 +/- 2.54 0.000% * 0.4424% (0.32 0.02 0.02) = 0.000% HA ARG+ 53 - HB3 MET 118 37.89 +/- 9.52 0.000% * 0.5587% (0.41 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 110 37.31 +/- 5.61 0.000% * 0.4085% (0.30 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 MET 118 51.02 +/-13.40 0.000% * 0.3976% (0.29 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 MET 118 39.35 +/- 7.30 0.000% * 0.5434% (0.40 0.02 0.02) = 0.000% HA LYS+ 63 - HB3 MET 118 40.44 +/- 9.49 0.000% * 0.1787% (0.13 0.02 0.02) = 0.000% HA THR 46 - HB3 MET 118 41.68 +/- 7.92 0.000% * 0.3976% (0.29 0.02 0.02) = 0.000% HA ALA 70 - HB3 MET 118 51.96 +/-13.06 0.000% * 0.1975% (0.14 0.02 0.02) = 0.000% HB2 SER 88 - HB3 LYS+ 110 48.88 +/- 5.38 0.000% * 0.5368% (0.39 0.02 0.02) = 0.000% HA VAL 87 - HB3 LYS+ 110 49.07 +/- 4.93 0.000% * 0.1848% (0.14 0.02 0.02) = 0.000% HB2 SER 88 - HB3 MET 118 59.30 +/-11.18 0.000% * 0.2595% (0.19 0.02 0.02) = 0.000% T HA VAL 87 - HB3 MET 118 60.16 +/-11.13 0.000% * 0.0893% (0.07 0.02 0.02) = 0.000% Distance limit 4.43 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) HB VAL 125 - HB VAL 125 (0.27) HB VAL 87 - HB VAL 87 (0.21) HB VAL 105 - HB VAL 105 (0.05) 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 = 0.299, support = 3.97, residual support = 27.1: * O HG2 LYS+ 110 - HB3 LYS+ 110 2.97 +/- 0.16 99.935% * 86.2881% (0.30 3.97 27.08) = 100.000% kept HB VAL 122 - HB3 MET 118 10.98 +/- 1.44 0.061% * 0.6354% (0.44 0.02 0.02) = 0.000% T HG12 ILE 101 - HB3 LYS+ 110 21.68 +/- 2.95 0.001% * 1.3007% (0.89 0.02 0.02) = 0.000% HB ILE 68 - HB3 LYS+ 110 30.83 +/- 4.62 0.000% * 1.2637% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 22 - HB3 LYS+ 110 29.78 +/- 4.72 0.000% * 1.0232% (0.70 0.02 0.02) = 0.000% HG LEU 23 - HB3 LYS+ 110 26.75 +/- 4.08 0.000% * 1.3598% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 MET 118 23.72 +/- 2.12 0.001% * 0.2187% (0.15 0.02 0.02) = 0.000% HB VAL 122 - HB3 LYS+ 110 32.99 +/- 4.20 0.000% * 1.2637% (0.87 0.02 0.02) = 0.000% HG LEU 43 - HB3 LYS+ 110 32.95 +/- 4.11 0.000% * 1.2637% (0.87 0.02 0.02) = 0.000% HG LEU 23 - HB3 MET 118 41.11 +/- 9.79 0.000% * 0.6837% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LYS+ 110 28.14 +/- 4.90 0.000% * 0.2788% (0.19 0.02 0.02) = 0.000% HG2 ARG+ 22 - HB3 MET 118 44.51 +/-11.48 0.000% * 0.5145% (0.35 0.02 0.02) = 0.000% HB ILE 68 - HB3 MET 118 46.34 +/-11.83 0.000% * 0.6354% (0.44 0.02 0.02) = 0.000% HG12 ILE 101 - HB3 MET 118 38.27 +/- 8.35 0.000% * 0.6540% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 MET 118 40.47 +/-10.06 0.000% * 0.1402% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 LYS+ 110 39.96 +/- 4.50 0.000% * 0.9115% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 MET 118 53.93 +/-12.53 0.000% * 0.4583% (0.31 0.02 0.02) = 0.000% HG LEU 43 - HB3 MET 118 46.59 +/- 9.90 0.000% * 0.6354% (0.44 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HB3 LYS+ 110 41.38 +/- 4.43 0.000% * 0.3137% (0.22 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 MET 118 53.67 +/-10.79 0.000% * 0.1577% (0.11 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.826, support = 1.93, residual support = 27.1: * O HG3 LYS+ 110 - HB3 LYS+ 110 2.41 +/- 0.11 99.510% * 89.4935% (0.83 1.93 27.08) = 99.998% kept HG3 LYS+ 117 - HB3 MET 118 6.60 +/- 1.07 0.441% * 0.3364% (0.30 0.02 1.63) = 0.002% QG2 VAL 105 - HB3 LYS+ 110 11.19 +/- 1.84 0.034% * 0.5616% (0.50 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 LYS+ 110 12.67 +/- 2.25 0.013% * 0.4786% (0.43 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 LYS+ 110 21.23 +/- 3.23 0.000% * 0.6474% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LYS+ 110 22.55 +/- 2.89 0.000% * 0.8158% (0.73 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 MET 118 27.03 +/- 6.44 0.001% * 0.2316% (0.21 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LYS+ 110 24.61 +/- 3.04 0.000% * 0.7332% (0.65 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 MET 118 27.88 +/- 7.18 0.000% * 0.1973% (0.18 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 110 21.62 +/- 3.91 0.000% * 0.1869% (0.17 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 LYS+ 110 29.92 +/- 4.20 0.000% * 0.8548% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 MET 118 24.88 +/- 2.29 0.000% * 0.3818% (0.34 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 LYS+ 110 30.66 +/- 3.47 0.000% * 1.0098% (0.90 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 LYS+ 110 28.88 +/- 3.72 0.000% * 0.5196% (0.46 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 LYS+ 110 28.72 +/- 3.29 0.000% * 0.5616% (0.50 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 MET 118 37.04 +/- 8.65 0.000% * 0.3024% (0.27 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 MET 118 33.64 +/- 7.10 0.000% * 0.2670% (0.24 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 LYS+ 110 29.60 +/- 3.66 0.000% * 0.2377% (0.21 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 MET 118 45.72 +/-11.68 0.000% * 0.3525% (0.31 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 MET 118 39.12 +/- 8.87 0.000% * 0.2143% (0.19 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 MET 118 40.66 +/- 9.21 0.000% * 0.2316% (0.21 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 MET 118 41.57 +/- 8.54 0.000% * 0.4164% (0.37 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 LYS+ 110 39.53 +/- 3.94 0.000% * 0.5616% (0.50 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 MET 118 34.38 +/- 7.16 0.000% * 0.0771% (0.07 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 MET 118 40.91 +/- 8.61 0.000% * 0.0980% (0.09 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 MET 118 48.86 +/- 9.51 0.000% * 0.2316% (0.21 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1999 (4.67, 2.58, 32.91 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 2.96, residual support = 15.1: * O HA PRO 35 - HB3 PRO 35 2.30 +/- 0.00 99.991% * 97.8035% (0.72 2.96 15.13) = 100.000% kept HA ASN 89 - HB3 PRO 35 13.04 +/- 1.68 0.004% * 0.7359% (0.81 0.02 0.02) = 0.000% HA TYR 83 - HB3 PRO 35 12.71 +/- 0.42 0.004% * 0.7558% (0.83 0.02 0.02) = 0.000% HA GLN 16 - HB3 PRO 35 17.92 +/- 0.38 0.000% * 0.1698% (0.19 0.02 0.02) = 0.000% HA VAL 99 - HB3 PRO 35 20.92 +/- 0.33 0.000% * 0.1032% (0.11 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 PRO 35 55.77 +/-11.66 0.000% * 0.4317% (0.47 0.02 0.02) = 0.000% Distance limit 4.95 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 = 0.591, support = 0.0185, residual support = 0.0185: HA ALA 103 - HB3 LYS+ 63 9.53 +/- 1.18 87.583% * 36.0972% (0.64 0.02 0.02) = 92.447% kept HB THR 46 - HB3 LYS+ 63 14.24 +/- 0.40 9.179% * 24.1967% (0.43 0.02 0.02) = 6.495% HA LYS+ 55 - HB3 LYS+ 63 18.89 +/- 1.50 2.009% * 12.7587% (0.23 0.02 0.02) = 0.749% HB THR 79 - HB3 LYS+ 63 20.84 +/- 0.87 1.003% * 5.7712% (0.10 0.02 0.02) = 0.169% HA LEU 17 - HB3 LYS+ 63 26.48 +/- 0.45 0.226% * 21.1763% (0.37 0.02 0.02) = 0.140% Distance limit 4.88 A violated in 20 structures by 4.65 A, eliminated. Peak unassigned. Peak 2001 (4.00, 1.96, 32.85 ppm): 24 chemical-shift based assignments, quality = 0.484, support = 2.0, residual support = 10.4: O T HA VAL 13 - HB VAL 13 2.52 +/- 0.20 99.540% * 86.8923% (0.48 2.00 10.37) = 99.993% kept HA THR 38 - HB2 PRO 35 6.52 +/- 0.24 0.371% * 1.5123% (0.84 0.02 0.02) = 0.006% HA1 GLY 92 - HB VAL 13 12.87 +/- 3.73 0.071% * 0.6157% (0.34 0.02 0.02) = 0.001% HB THR 95 - HB2 PRO 35 13.23 +/- 0.56 0.005% * 1.5292% (0.85 0.02 0.02) = 0.000% HB THR 95 - HB VAL 13 17.76 +/- 2.46 0.001% * 1.2538% (0.70 0.02 0.02) = 0.000% HA THR 38 - HB2 GLU- 75 12.61 +/- 0.50 0.007% * 0.1524% (0.08 0.02 0.02) = 0.000% HB THR 95 - HB3 LYS+ 55 19.57 +/- 1.05 0.001% * 1.2075% (0.67 0.02 0.02) = 0.000% T HA VAL 13 - HB3 LYS+ 55 22.02 +/- 2.72 0.001% * 0.8368% (0.47 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 PRO 35 19.79 +/- 1.05 0.000% * 0.7510% (0.42 0.02 0.02) = 0.000% HB THR 95 - HB2 GLU- 75 15.27 +/- 0.42 0.002% * 0.1541% (0.09 0.02 0.02) = 0.000% HA THR 38 - HB3 LYS+ 55 21.93 +/- 0.43 0.000% * 1.1941% (0.67 0.02 0.02) = 0.000% T HA VAL 13 - HB2 PRO 35 24.34 +/- 2.04 0.000% * 1.0598% (0.59 0.02 0.02) = 0.000% HA THR 38 - HB VAL 13 26.62 +/- 2.36 0.000% * 1.2399% (0.69 0.02 0.02) = 0.000% HA1 GLY 92 - HB3 LYS+ 55 25.82 +/- 1.42 0.000% * 0.5930% (0.33 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 GLU- 75 25.55 +/- 0.49 0.000% * 0.0757% (0.04 0.02 0.02) = 0.000% HA THR 38 - HB2 LYS+ 108 33.15 +/- 3.04 0.000% * 0.1768% (0.10 0.02 0.02) = 0.000% HA VAL 13 - HB2 GLU- 75 30.77 +/- 1.08 0.000% * 0.1068% (0.06 0.02 0.02) = 0.000% HB THR 95 - HB2 LYS+ 108 34.94 +/- 2.87 0.000% * 0.1788% (0.10 0.02 0.02) = 0.000% HA VAL 13 - HB2 PRO 116 49.40 +/-11.09 0.000% * 0.0564% (0.03 0.02 0.02) = 0.000% T HA VAL 13 - HB2 LYS+ 108 41.53 +/- 3.67 0.000% * 0.1239% (0.07 0.02 0.02) = 0.000% HB THR 95 - HB2 PRO 116 47.67 +/- 9.52 0.000% * 0.0814% (0.05 0.02 0.02) = 0.000% HA THR 38 - HB2 PRO 116 45.78 +/- 8.43 0.000% * 0.0805% (0.04 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 LYS+ 108 43.14 +/- 3.43 0.000% * 0.0878% (0.05 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 PRO 116 53.86 +/-10.34 0.000% * 0.0400% (0.02 0.02 0.02) = 0.000% Distance limit 4.49 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 = 27.1: * O HG2 LYS+ 110 - HB2 LYS+ 110 2.66 +/- 0.14 99.854% * 61.4229% (0.21 2.25 27.08) = 99.999% kept HG12 ILE 101 - HB VAL 105 10.73 +/- 2.14 0.042% * 1.0794% (0.42 0.02 0.02) = 0.001% HB VAL 122 - HB VAL 125 9.67 +/- 1.31 0.074% * 0.1169% (0.05 0.02 0.02) = 0.000% HB VAL 122 - HB2 MET 118 12.05 +/- 1.22 0.015% * 0.5810% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 105 15.67 +/- 2.52 0.005% * 1.7639% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 87 18.60 +/- 0.71 0.001% * 1.9593% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 87 18.47 +/- 1.09 0.001% * 1.7493% (0.68 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 105 18.24 +/- 2.91 0.001% * 0.9363% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 87 16.88 +/- 1.11 0.002% * 0.6743% (0.26 0.02 0.02) = 0.000% T HG LEU 43 - HB VAL 87 18.99 +/- 0.88 0.001% * 1.4133% (0.55 0.02 0.02) = 0.000% HB3 PRO 52 - HB VAL 105 21.91 +/- 3.33 0.000% * 1.6428% (0.64 0.02 0.02) = 0.000% HB ILE 68 - HB VAL 105 20.23 +/- 1.16 0.001% * 1.1513% (0.45 0.02 0.02) = 0.000% T HG LEU 43 - HB VAL 105 23.39 +/- 1.85 0.000% * 1.1513% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 MET 118 22.71 +/- 1.84 0.000% * 0.8901% (0.35 0.02 0.02) = 0.000% HB3 PRO 52 - HB VAL 87 26.21 +/- 1.47 0.000% * 2.0167% (0.78 0.02 0.02) = 0.000% HB VAL 122 - HB VAL 105 39.89 +/-10.14 0.000% * 1.1513% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 105 25.85 +/- 3.02 0.000% * 1.4250% (0.55 0.02 0.02) = 0.000% HB ILE 68 - HB VAL 87 25.29 +/- 0.60 0.000% * 1.4133% (0.55 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 87 26.08 +/- 0.93 0.000% * 1.1494% (0.45 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 LYS+ 110 22.41 +/- 2.74 0.000% * 0.3341% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 105 29.40 +/- 1.53 0.000% * 1.5960% (0.62 0.02 0.02) = 0.000% HB ILE 68 - HB2 LYS+ 110 31.48 +/- 4.89 0.000% * 0.3564% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 MET 118 39.61 +/- 9.72 0.000% * 0.8290% (0.32 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LYS+ 110 28.55 +/- 4.77 0.000% * 0.5085% (0.20 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 87 31.72 +/- 0.70 0.000% * 1.3251% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 105 28.20 +/- 2.91 0.000% * 0.5493% (0.21 0.02 0.02) = 0.000% HG LEU 23 - HB2 LYS+ 110 27.31 +/- 3.85 0.000% * 0.2898% (0.11 0.02 0.02) = 0.000% HB ILE 68 - HB2 MET 118 45.38 +/-11.57 0.000% * 0.5810% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 MET 118 53.04 +/-12.18 0.000% * 0.8054% (0.31 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 MET 118 37.31 +/- 8.00 0.000% * 0.5447% (0.21 0.02 0.02) = 0.000% HG LEU 23 - HB2 MET 118 40.19 +/- 9.46 0.000% * 0.4725% (0.18 0.02 0.02) = 0.000% HB ILE 68 - HB VAL 125 59.34 +/-17.85 0.000% * 0.1169% (0.05 0.02 0.02) = 0.000% HB VAL 122 - HB2 LYS+ 110 31.95 +/- 3.98 0.000% * 0.3564% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LYS+ 110 33.71 +/- 4.53 0.000% * 0.4411% (0.17 0.02 0.02) = 0.000% T HG LEU 43 - HB2 LYS+ 110 33.43 +/- 4.00 0.000% * 0.3564% (0.14 0.02 0.02) = 0.000% T HG LEU 43 - HB2 MET 118 45.70 +/- 9.53 0.000% * 0.5810% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 MET 118 44.64 +/- 8.69 0.000% * 0.7191% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LYS+ 110 40.49 +/- 4.76 0.000% * 0.4940% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 87 50.14 +/- 4.67 0.000% * 2.1653% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LYS+ 110 35.76 +/- 4.92 0.000% * 0.1700% (0.07 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 125 51.83 +/-13.67 0.000% * 0.1096% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 125 39.32 +/- 5.36 0.000% * 0.1791% (0.07 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 125 54.73 +/-14.67 0.000% * 0.0951% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 MET 118 46.17 +/- 8.97 0.000% * 0.2772% (0.11 0.02 0.02) = 0.000% HB3 PRO 52 - HB VAL 125 54.21 +/-13.63 0.000% * 0.1668% (0.06 0.02 0.02) = 0.000% HB VAL 122 - HB VAL 87 66.69 +/-13.60 0.000% * 1.4133% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 125 66.11 +/-18.09 0.000% * 0.1620% (0.06 0.02 0.02) = 0.000% T HG LEU 43 - HB VAL 125 59.22 +/-15.24 0.000% * 0.1169% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 125 58.16 +/-13.77 0.000% * 0.1447% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 125 59.51 +/-14.00 0.000% * 0.0558% (0.02 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.148, support = 0.0185, residual support = 0.0185: HD3 LYS+ 108 - HB3 LYS+ 110 6.58 +/- 2.04 63.283% * 4.7008% (0.16 0.02 0.02) = 92.729% kept QB ALA 42 - HB3 GLU- 75 7.92 +/- 0.23 28.304% * 0.4196% (0.01 0.02 0.02) = 3.702% QG2 THR 24 - HB3 LYS+ 110 19.52 +/- 3.23 0.381% * 12.0339% (0.41 0.02 0.02) = 1.429% HB2 LYS+ 72 - HB3 GLU- 75 11.07 +/- 0.41 3.589% * 0.5287% (0.02 0.02 0.02) = 0.591% HG3 LYS+ 72 - HB3 GLU- 75 11.99 +/- 0.78 2.050% * 0.7232% (0.02 0.02 0.02) = 0.462% QG2 THR 24 - HB3 MET 118 32.62 +/- 8.37 0.137% * 7.3926% (0.25 0.02 0.02) = 0.316% QG2 THR 24 - HB3 GLU- 75 14.60 +/- 0.64 0.698% * 0.9505% (0.03 0.02 0.02) = 0.207% HG13 ILE 29 - HB3 GLU- 75 14.79 +/- 0.80 0.676% * 0.7232% (0.02 0.02 0.02) = 0.152% HG12 ILE 29 - HB3 GLU- 75 14.77 +/- 0.71 0.650% * 0.4196% (0.01 0.02 0.02) = 0.085% HD3 LYS+ 108 - HB3 MET 118 27.79 +/- 4.48 0.062% * 2.8878% (0.10 0.02 0.02) = 0.056% HG3 LYS+ 72 - HB3 LYS+ 110 36.80 +/- 5.49 0.020% * 9.1559% (0.31 0.02 0.02) = 0.056% HG13 ILE 29 - HB3 LYS+ 110 29.94 +/- 4.36 0.013% * 9.1559% (0.31 0.02 0.02) = 0.038% HB2 LYS+ 72 - HB3 LYS+ 110 36.67 +/- 5.32 0.016% * 6.6930% (0.23 0.02 0.02) = 0.034% HB2 LYS+ 72 - HB3 MET 118 51.69 +/-13.51 0.026% * 4.1116% (0.14 0.02 0.02) = 0.034% QB ALA 42 - HB3 LYS+ 110 27.27 +/- 3.83 0.017% * 5.3119% (0.18 0.02 0.02) = 0.028% HG12 ILE 29 - HB3 LYS+ 110 29.92 +/- 4.32 0.013% * 5.3119% (0.18 0.02 0.02) = 0.021% HG3 LYS+ 72 - HB3 MET 118 52.26 +/-13.23 0.012% * 5.6246% (0.19 0.02 0.02) = 0.020% HG13 ILE 29 - HB3 MET 118 43.29 +/- 9.76 0.009% * 5.6246% (0.19 0.02 0.02) = 0.016% QB ALA 42 - HB3 MET 118 38.42 +/- 7.67 0.009% * 3.2632% (0.11 0.02 0.02) = 0.009% HG12 ILE 29 - HB3 MET 118 43.30 +/- 9.46 0.007% * 3.2632% (0.11 0.02 0.02) = 0.007% HB3 LEU 90 - HB3 GLU- 75 27.80 +/- 0.84 0.014% * 0.5287% (0.02 0.02 0.02) = 0.002% HD3 LYS+ 108 - HB3 GLU- 75 28.89 +/- 2.41 0.013% * 0.3713% (0.01 0.02 0.02) = 0.001% HB3 LEU 90 - HB3 LYS+ 110 48.61 +/- 4.77 0.001% * 6.6930% (0.23 0.02 0.02) = 0.001% HB3 LEU 90 - HB3 MET 118 59.18 +/-12.05 0.001% * 4.1116% (0.14 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 15 structures by 2.08 A, eliminated. Peak unassigned. Peak 2021 (1.45, 1.78, 32.89 ppm): 39 chemical-shift based assignments, quality = 0.168, support = 0.0182, residual support = 1.31: HG3 LYS+ 60 - HB3 LYS+ 63 5.32 +/- 0.48 83.761% * 4.6983% (0.18 0.02 1.43) = 91.233% kept HG13 ILE 48 - HB3 LYS+ 63 9.00 +/- 0.40 3.711% * 3.8041% (0.15 0.02 0.02) = 3.272% HD3 LYS+ 44 - HB3 LYS+ 63 8.40 +/- 0.92 8.286% * 1.1663% (0.05 0.02 0.02) = 2.241% HG2 PRO 59 - HB3 LYS+ 63 10.33 +/- 0.60 1.623% * 4.6983% (0.18 0.02 0.02) = 1.768% HG3 LYS+ 60 - HB3 LYS+ 108 16.32 +/- 3.81 0.242% * 4.5087% (0.18 0.02 0.02) = 0.253% HD3 LYS+ 113 - HB2 LYS+ 117 14.62 +/- 2.43 0.607% * 1.6661% (0.07 0.02 0.02) = 0.235% HB3 LEU 67 - HB3 LYS+ 63 13.50 +/- 0.70 0.369% * 2.1537% (0.08 0.02 0.02) = 0.184% HG3 LYS+ 113 - HB3 LYS+ 108 14.57 +/- 1.79 0.245% * 3.0493% (0.12 0.02 0.02) = 0.173% HD3 LYS+ 113 - HB3 LYS+ 108 14.98 +/- 2.39 0.273% * 2.4471% (0.10 0.02 0.02) = 0.155% HG3 LYS+ 113 - HB2 LYS+ 117 14.58 +/- 1.80 0.289% * 2.0761% (0.08 0.02 0.02) = 0.139% QG2 THR 38 - HB3 LYS+ 63 14.32 +/- 0.45 0.234% * 1.9662% (0.08 0.02 0.02) = 0.107% HG3 LYS+ 55 - HB3 LYS+ 108 20.25 +/- 4.49 0.084% * 2.6450% (0.10 0.02 0.02) = 0.051% HG2 PRO 59 - HB3 LYS+ 108 19.77 +/- 3.17 0.048% * 4.5087% (0.18 0.02 0.02) = 0.050% HG3 LYS+ 55 - HB3 LYS+ 63 18.22 +/- 1.86 0.059% * 2.7562% (0.11 0.02 0.02) = 0.038% HG13 ILE 48 - HB3 LYS+ 108 21.48 +/- 3.44 0.032% * 3.6506% (0.14 0.02 0.02) = 0.027% HG3 PRO 52 - HB3 LYS+ 63 19.77 +/- 0.37 0.032% * 2.5500% (0.10 0.02 0.02) = 0.019% HG3 ARG+ 22 - HB3 LYS+ 63 20.97 +/- 0.58 0.024% * 2.7562% (0.11 0.02 0.02) = 0.015% HG3 PRO 52 - HB3 LYS+ 108 26.10 +/- 3.89 0.010% * 2.4471% (0.10 0.02 0.02) = 0.005% HG3 LYS+ 113 - HB3 LYS+ 63 28.44 +/- 4.61 0.006% * 3.1775% (0.12 0.02 0.02) = 0.005% HD3 LYS+ 113 - HB3 LYS+ 63 28.56 +/- 5.06 0.007% * 2.5500% (0.10 0.02 0.02) = 0.004% HG3 ARG+ 22 - HB3 LYS+ 108 28.18 +/- 3.79 0.006% * 2.6450% (0.10 0.02 0.02) = 0.004% HD3 LYS+ 44 - HB3 LYS+ 108 24.41 +/- 1.93 0.011% * 1.1193% (0.04 0.02 0.02) = 0.003% QG2 THR 38 - HB3 LYS+ 108 26.60 +/- 2.39 0.006% * 1.8868% (0.07 0.02 0.02) = 0.003% HB3 LEU 67 - HB3 LYS+ 108 27.38 +/- 2.47 0.006% * 2.0668% (0.08 0.02 0.02) = 0.003% HG3 LYS+ 60 - HB2 LYS+ 117 34.95 +/- 7.53 0.004% * 3.0698% (0.12 0.02 0.02) = 0.003% HG3 LYS+ 55 - HB2 LYS+ 117 35.04 +/- 7.66 0.005% * 1.8009% (0.07 0.02 0.02) = 0.002% HG2 PRO 59 - HB2 LYS+ 117 36.96 +/- 7.95 0.003% * 3.0698% (0.12 0.02 0.02) = 0.002% QB ALA 91 - HB3 LYS+ 63 27.93 +/- 0.61 0.004% * 1.6169% (0.06 0.02 0.02) = 0.002% HG13 ILE 48 - HB2 LYS+ 117 38.23 +/- 7.78 0.002% * 2.4856% (0.10 0.02 0.02) = 0.001% HG LEU 90 - HB3 LYS+ 63 36.00 +/- 1.79 0.001% * 4.3758% (0.17 0.02 0.02) = 0.001% HG3 PRO 52 - HB2 LYS+ 117 40.12 +/- 9.19 0.002% * 1.6661% (0.07 0.02 0.02) = 0.001% HG3 ARG+ 22 - HB2 LYS+ 117 44.38 +/-11.25 0.002% * 1.8009% (0.07 0.02 0.02) = 0.001% HB3 LEU 67 - HB2 LYS+ 117 44.62 +/-10.51 0.001% * 1.4072% (0.06 0.02 0.02) = 0.000% QG2 THR 38 - HB2 LYS+ 117 38.70 +/- 7.61 0.001% * 1.2847% (0.05 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 108 37.60 +/- 2.56 0.001% * 1.5517% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 LYS+ 117 42.02 +/- 9.45 0.002% * 0.7621% (0.03 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 108 46.13 +/- 3.23 0.000% * 4.1992% (0.16 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 117 48.26 +/- 9.15 0.000% * 1.0565% (0.04 0.02 0.02) = 0.000% HG LEU 90 - HB2 LYS+ 117 57.47 +/-10.41 0.000% * 2.8591% (0.11 0.02 0.02) = 0.000% Reference assignment not found: HG2 PRO 59 - HB2 PRO 59 Distance limit 3.28 A violated in 20 structures by 2.04 A, eliminated. Peak unassigned. Peak 2022 (1.43, 2.03, 32.92 ppm): 39 chemical-shift based assignments, quality = 0.0283, support = 0.0109, residual support = 0.0109: HD3 LYS+ 44 - HB3 GLU- 75 4.68 +/- 0.59 84.415% * 0.4023% (0.05 0.02 0.02) = 54.490% kept HD3 LYS+ 113 - HB3 LYS+ 110 11.45 +/- 2.34 1.831% * 7.2207% (0.93 0.02 0.02) = 21.213% HG3 LYS+ 113 - HB3 LYS+ 110 11.01 +/- 1.83 1.575% * 7.5657% (0.98 0.02 0.02) = 19.122% QG2 THR 38 - HB3 GLU- 75 8.67 +/- 0.16 2.430% * 0.5080% (0.07 0.02 0.02) = 1.980% HG LEU 67 - HB3 GLU- 75 7.15 +/- 0.60 8.374% * 0.0904% (0.01 0.02 0.46) = 1.214% HD3 LYS+ 113 - HB3 MET 118 16.31 +/- 2.52 0.089% * 3.1093% (0.40 0.02 0.02) = 0.443% HG3 LYS+ 60 - HB3 LYS+ 110 19.62 +/- 4.79 0.064% * 3.1381% (0.41 0.02 0.02) = 0.321% HG3 LYS+ 113 - HB3 MET 118 16.53 +/- 1.90 0.058% * 3.2579% (0.42 0.02 0.02) = 0.306% HG3 LYS+ 55 - HB3 LYS+ 110 22.28 +/- 4.56 0.017% * 7.3666% (0.95 0.02 0.02) = 0.203% HG3 ARG+ 22 - HB3 LYS+ 110 30.94 +/- 5.01 0.012% * 7.3666% (0.95 0.02 0.02) = 0.137% HG13 ILE 48 - HB3 GLU- 75 11.33 +/- 0.41 0.484% * 0.1460% (0.02 0.02 0.02) = 0.113% HG2 PRO 59 - HB3 GLU- 75 13.17 +/- 0.48 0.202% * 0.2407% (0.03 0.02 0.02) = 0.078% HG2 PRO 59 - HB3 LYS+ 110 22.65 +/- 3.92 0.014% * 3.1381% (0.41 0.02 0.02) = 0.070% QB ALA 37 - HB3 GLU- 75 13.10 +/- 0.14 0.207% * 0.1628% (0.02 0.02 0.02) = 0.054% HG3 ARG+ 22 - HB3 GLU- 75 16.39 +/- 0.66 0.056% * 0.5651% (0.07 0.02 0.02) = 0.051% HG3 LYS+ 60 - HB3 GLU- 75 14.63 +/- 0.54 0.106% * 0.2407% (0.03 0.02 0.02) = 0.041% HG13 ILE 48 - HB3 LYS+ 110 24.27 +/- 4.54 0.010% * 1.9034% (0.25 0.02 0.02) = 0.031% HD3 LYS+ 44 - HB3 LYS+ 110 27.77 +/- 3.41 0.004% * 5.2433% (0.68 0.02 0.02) = 0.030% QG2 THR 38 - HB3 LYS+ 110 28.62 +/- 3.73 0.003% * 6.6213% (0.86 0.02 0.02) = 0.029% QB ALA 91 - HB3 GLU- 75 19.79 +/- 0.36 0.017% * 0.4689% (0.06 0.02 0.02) = 0.013% HG3 LYS+ 55 - HB3 GLU- 75 20.93 +/- 1.26 0.012% * 0.5651% (0.07 0.02 0.02) = 0.011% HG3 LYS+ 55 - HB3 MET 118 36.33 +/- 8.03 0.001% * 3.1721% (0.41 0.02 0.02) = 0.007% HG LEU 67 - HB3 LYS+ 110 30.03 +/- 3.82 0.003% * 1.1778% (0.15 0.02 0.02) = 0.006% HD3 LYS+ 44 - HB3 MET 118 43.18 +/- 9.59 0.001% * 2.2578% (0.29 0.02 0.02) = 0.005% QB ALA 91 - HB3 LYS+ 110 39.30 +/- 3.93 0.000% * 6.1122% (0.79 0.02 0.02) = 0.004% HG3 ARG+ 22 - HB3 MET 118 45.49 +/-11.91 0.001% * 3.1721% (0.41 0.02 0.02) = 0.004% QB ALA 37 - HB3 LYS+ 110 33.23 +/- 4.20 0.001% * 2.1223% (0.27 0.02 0.02) = 0.004% QG2 THR 38 - HB3 MET 118 39.56 +/- 7.79 0.001% * 2.8512% (0.37 0.02 0.02) = 0.004% HD3 LYS+ 113 - HB3 GLU- 75 36.43 +/- 6.62 0.003% * 0.5540% (0.07 0.02 0.02) = 0.003% HG3 LYS+ 60 - HB3 MET 118 36.48 +/- 7.24 0.001% * 1.3513% (0.17 0.02 0.02) = 0.003% HG LEU 90 - HB3 GLU- 75 27.55 +/- 1.49 0.003% * 0.5651% (0.07 0.02 0.02) = 0.002% HG3 LYS+ 113 - HB3 GLU- 75 36.43 +/- 6.05 0.002% * 0.5804% (0.08 0.02 0.02) = 0.002% HG2 PRO 59 - HB3 MET 118 38.34 +/- 8.04 0.001% * 1.3513% (0.17 0.02 0.02) = 0.002% HG LEU 90 - HB3 LYS+ 110 47.83 +/- 4.72 0.000% * 7.3666% (0.95 0.02 0.02) = 0.001% QB ALA 91 - HB3 MET 118 48.86 +/- 9.87 0.000% * 2.6320% (0.34 0.02 0.02) = 0.001% HG13 ILE 48 - HB3 MET 118 39.55 +/- 7.79 0.001% * 0.8196% (0.11 0.02 0.02) = 0.001% HG LEU 67 - HB3 MET 118 44.79 +/-10.28 0.001% * 0.5072% (0.07 0.02 0.02) = 0.001% QB ALA 37 - HB3 MET 118 43.19 +/- 8.09 0.000% * 0.9139% (0.12 0.02 0.02) = 0.001% HG LEU 90 - HB3 MET 118 58.12 +/-11.43 0.000% * 3.1721% (0.41 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 2 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2023 (1.25, 2.11, 32.95 ppm): Eliminated by volume filter. No tentative assignment possible. 15 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 LYS+ 32 - HB VAL 87 17.23 +/- 1.12 32.022% * 12.1462% (0.28 0.02 0.02) = 42.933% HG12 ILE 100 - HB VAL 105 16.56 +/- 0.99 39.822% * 8.6146% (0.20 0.02 0.02) = 37.867% HB3 LEU 74 - HB VAL 87 21.82 +/- 0.57 7.715% * 6.8919% (0.16 0.02 0.02) = 5.869% HG12 ILE 100 - HB2 LYS+ 110 27.64 +/- 4.06 3.939% * 7.2326% (0.16 0.02 0.02) = 3.145% HB3 LEU 74 - HB VAL 105 22.63 +/- 1.53 6.302% * 4.4229% (0.10 0.02 0.02) = 3.077% HG12 ILE 100 - HB VAL 87 28.56 +/- 1.61 1.558% * 13.4236% (0.31 0.02 0.02) = 2.309% HG2 LYS+ 32 - HB VAL 105 27.36 +/- 2.89 2.317% * 7.7948% (0.18 0.02 0.02) = 1.994% HG12 ILE 100 - HB VAL 125 56.30 +/-16.73 3.268% * 2.1111% (0.05 0.02 0.02) = 0.762% HG12 ILE 100 - HB2 MET 118 42.00 +/-10.56 0.667% * 9.9702% (0.23 0.02 0.02) = 0.734% HG2 LYS+ 32 - HB2 LYS+ 110 34.96 +/- 4.70 0.615% * 6.5444% (0.15 0.02 0.02) = 0.444% HB3 LEU 74 - HB2 MET 118 47.23 +/-11.08 0.546% * 5.1189% (0.12 0.02 0.02) = 0.308% HB3 LEU 74 - HB2 LYS+ 110 33.99 +/- 4.17 0.706% * 3.7134% (0.08 0.02 0.02) = 0.289% HG2 LYS+ 32 - HB2 MET 118 45.53 +/- 9.23 0.226% * 9.0214% (0.21 0.02 0.02) = 0.226% HB3 LEU 74 - HB VAL 125 60.76 +/-17.01 0.217% * 1.0839% (0.02 0.02 0.02) = 0.026% HG2 LYS+ 32 - HB VAL 125 59.13 +/-14.12 0.079% * 1.9102% (0.04 0.02 0.02) = 0.017% Peak unassigned. Peak 2026 (0.84, 1.97, 32.87 ppm): 54 chemical-shift based assignments, quality = 0.432, support = 1.35, residual support = 7.26: * O QG2 VAL 13 - HB VAL 13 2.12 +/- 0.02 49.616% * 62.8387% (0.62 1.93 10.37) = 70.071% kept O QG1 VAL 13 - HB VAL 13 2.11 +/- 0.01 50.143% * 26.5564% (0.50 1.00 10.37) = 29.927% QD1 ILE 29 - HB3 LYS+ 55 6.94 +/- 0.49 0.044% * 0.3889% (0.37 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 MET 118 6.96 +/- 0.83 0.061% * 0.1889% (0.18 0.02 1.63) = 0.000% QD2 LEU 90 - HB VAL 13 10.16 +/- 3.46 0.061% * 0.1477% (0.14 0.02 0.02) = 0.000% QD1 LEU 90 - HB VAL 13 10.14 +/- 3.69 0.044% * 0.2047% (0.19 0.02 0.02) = 0.000% QG1 VAL 94 - HB VAL 13 10.49 +/- 2.53 0.016% * 0.3490% (0.33 0.02 0.02) = 0.000% QD2 LEU 17 - HB2 PRO 35 11.01 +/- 0.14 0.003% * 0.2146% (0.20 0.02 0.02) = 0.000% QG2 ILE 100 - HB3 LYS+ 55 11.59 +/- 1.56 0.003% * 0.1350% (0.13 0.02 0.02) = 0.000% QD2 LEU 17 - HB VAL 13 12.44 +/- 1.25 0.002% * 0.2047% (0.19 0.02 0.02) = 0.000% QD1 ILE 29 - HB VAL 13 14.78 +/- 1.45 0.001% * 0.5311% (0.50 0.02 0.02) = 0.000% QD1 ILE 29 - HB2 PRO 35 14.42 +/- 0.19 0.001% * 0.5567% (0.53 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LYS+ 55 12.41 +/- 0.62 0.001% * 0.1499% (0.14 0.02 0.02) = 0.000% QG1 VAL 94 - HB2 PRO 35 14.56 +/- 0.85 0.001% * 0.3658% (0.35 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 LYS+ 55 17.64 +/- 2.30 0.000% * 0.4761% (0.45 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 PRO 35 19.34 +/- 2.69 0.000% * 0.6815% (0.65 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 LYS+ 55 18.99 +/- 2.40 0.000% * 0.3889% (0.37 0.02 0.02) = 0.000% QG1 VAL 13 - HB2 PRO 35 20.32 +/- 3.01 0.000% * 0.5567% (0.53 0.02 0.02) = 0.000% QD2 LEU 90 - HB2 PRO 35 16.15 +/- 1.70 0.000% * 0.1548% (0.15 0.02 0.02) = 0.000% QG2 ILE 100 - HB2 GLU- 75 10.94 +/- 1.09 0.003% * 0.0154% (0.01 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 PRO 35 16.96 +/- 1.56 0.000% * 0.2146% (0.20 0.02 0.02) = 0.000% QG1 VAL 94 - HB3 LYS+ 55 17.95 +/- 1.01 0.000% * 0.2555% (0.24 0.02 0.02) = 0.000% T QD1 ILE 29 - HB2 GLU- 75 14.53 +/- 0.43 0.000% * 0.0444% (0.04 0.02 0.02) = 0.000% QG2 ILE 100 - HB2 LYS+ 108 17.16 +/- 2.52 0.000% * 0.0487% (0.05 0.02 0.02) = 0.000% QD2 LEU 17 - HB2 GLU- 75 14.54 +/- 0.39 0.000% * 0.0171% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 LYS+ 108 26.23 +/- 4.61 0.000% * 0.1689% (0.16 0.02 0.02) = 0.000% QD1 ILE 29 - HB2 LYS+ 108 22.16 +/- 3.30 0.000% * 0.1402% (0.13 0.02 0.02) = 0.000% QG2 ILE 100 - HB2 PRO 35 22.00 +/- 0.63 0.000% * 0.1933% (0.18 0.02 0.02) = 0.000% QG2 ILE 100 - HB VAL 13 23.70 +/- 1.75 0.000% * 0.1844% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 55 34.80 +/- 7.94 0.000% * 0.4687% (0.44 0.02 0.02) = 0.000% QD1 LEU 90 - HB3 LYS+ 55 24.13 +/- 1.69 0.000% * 0.1499% (0.14 0.02 0.02) = 0.000% QG1 VAL 94 - HB2 GLU- 75 18.18 +/- 0.46 0.000% * 0.0292% (0.03 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 55 23.43 +/- 1.56 0.000% * 0.1081% (0.10 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 MET 118 34.98 +/- 7.68 0.000% * 0.1568% (0.15 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 MET 118 44.27 +/-11.05 0.000% * 0.1568% (0.15 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 MET 118 43.23 +/-10.56 0.000% * 0.1919% (0.18 0.02 0.02) = 0.000% QG2 ILE 100 - HB3 MET 118 34.39 +/- 9.11 0.000% * 0.0544% (0.05 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 GLU- 75 24.85 +/- 1.66 0.000% * 0.0544% (0.05 0.02 0.02) = 0.000% QD2 LEU 17 - HB2 LYS+ 108 26.99 +/- 2.87 0.000% * 0.0540% (0.05 0.02 0.02) = 0.000% T QG1 VAL 13 - HB2 GLU- 75 26.06 +/- 1.71 0.000% * 0.0444% (0.04 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 LYS+ 108 33.90 +/- 3.75 0.000% * 0.1716% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB VAL 13 51.50 +/-10.82 0.000% * 0.6401% (0.61 0.02 0.02) = 0.000% QG1 VAL 13 - HB2 LYS+ 108 35.22 +/- 3.58 0.000% * 0.1402% (0.13 0.02 0.02) = 0.000% T QG1 VAL 94 - HB2 LYS+ 108 32.40 +/- 2.73 0.000% * 0.0921% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 PRO 35 50.93 +/- 9.03 0.000% * 0.6710% (0.64 0.02 0.02) = 0.000% T QG1 VAL 94 - HB3 MET 118 44.50 +/-10.02 0.000% * 0.1030% (0.10 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 GLU- 75 25.36 +/- 1.21 0.000% * 0.0171% (0.02 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 MET 118 39.39 +/- 8.49 0.000% * 0.0604% (0.06 0.02 0.02) = 0.000% QD2 LEU 90 - HB2 GLU- 75 24.42 +/- 1.22 0.000% * 0.0124% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 GLU- 75 44.71 +/-10.59 0.000% * 0.0536% (0.05 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 LYS+ 108 39.41 +/- 2.85 0.000% * 0.0540% (0.05 0.02 0.02) = 0.000% QD1 LEU 90 - HB3 MET 118 49.41 +/- 9.80 0.000% * 0.0604% (0.06 0.02 0.02) = 0.000% QD2 LEU 90 - HB2 LYS+ 108 38.58 +/- 2.55 0.000% * 0.0390% (0.04 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 MET 118 48.75 +/- 9.17 0.000% * 0.0436% (0.04 0.02 0.02) = 0.000% Distance limit 3.91 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 = 3.75, residual support = 27.6: * O HN VAL 87 - HB VAL 87 3.37 +/- 0.42 98.896% * 90.7773% (0.07 3.75 27.60) = 99.987% kept HN ALA 93 - HB VAL 87 7.87 +/- 0.62 0.792% * 1.1574% (0.16 0.02 0.02) = 0.010% HN THR 46 - HB3 GLU- 75 10.03 +/- 0.30 0.172% * 0.6578% (0.09 0.02 0.02) = 0.001% HN LYS+ 63 - HB3 GLU- 75 10.55 +/- 0.53 0.134% * 0.7928% (0.11 0.02 0.02) = 0.001% HN LYS+ 55 - HB3 GLU- 75 21.97 +/- 0.51 0.002% * 1.9114% (0.26 0.02 0.02) = 0.000% HN ALA 93 - HB3 GLU- 75 22.55 +/- 0.41 0.001% * 1.7295% (0.24 0.02 0.02) = 0.000% HN VAL 87 - HB3 GLU- 75 22.15 +/- 0.38 0.001% * 0.7238% (0.10 0.02 0.02) = 0.000% HN THR 46 - HB VAL 87 24.26 +/- 0.82 0.001% * 0.4402% (0.06 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 87 30.16 +/- 1.57 0.000% * 1.2791% (0.17 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 87 32.95 +/- 0.81 0.000% * 0.5306% (0.07 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2029 (7.82, 1.78, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.417, support = 4.77, residual support = 26.4: O HN LYS+ 63 - HB3 LYS+ 63 2.33 +/- 0.11 100.000% * 98.4467% (0.42 4.77 26.41) = 100.000% kept HN LYS+ 55 - HB3 LYS+ 63 20.45 +/- 0.85 0.000% * 0.4846% (0.49 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 LYS+ 117 36.43 +/- 8.70 0.000% * 0.2618% (0.26 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 LYS+ 117 38.09 +/- 8.61 0.000% * 0.2231% (0.23 0.02 0.02) = 0.000% HN ALA 93 - HB3 LYS+ 63 32.16 +/- 0.62 0.000% * 0.3059% (0.31 0.02 0.02) = 0.000% HN VAL 87 - HB3 LYS+ 63 32.13 +/- 0.75 0.000% * 0.0731% (0.07 0.02 0.02) = 0.000% HN ALA 93 - HB2 LYS+ 117 56.50 +/-11.24 0.000% * 0.1652% (0.17 0.02 0.02) = 0.000% HN VAL 87 - HB2 LYS+ 117 58.00 +/-10.49 0.000% * 0.0395% (0.04 0.02 0.02) = 0.000% Distance limit 4.51 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 = 4.77, residual support = 26.4: * O HN LYS+ 63 - HB3 LYS+ 63 2.33 +/- 0.11 100.000% * 99.8130% (0.74 4.77 26.41) = 100.000% kept HN LYS+ 55 - HB3 LYS+ 63 20.45 +/- 0.85 0.000% * 0.0992% (0.17 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 63 20.72 +/- 0.60 0.000% * 0.0878% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2031 (4.16, 2.13, 32.58 ppm): 27 chemical-shift based assignments, quality = 0.198, support = 2.29, residual support = 27.6: * O T HA VAL 87 - HB VAL 87 2.45 +/- 0.08 96.916% * 89.3230% (0.20 2.29 27.60) = 99.985% kept HB2 SER 88 - HB VAL 87 4.68 +/- 0.63 2.871% * 0.4004% (0.10 0.02 14.32) = 0.013% T HA VAL 73 - HB3 GLU- 75 6.98 +/- 0.18 0.188% * 0.5359% (0.14 0.02 0.02) = 0.001% T HA VAL 65 - HB3 GLU- 75 10.14 +/- 0.42 0.020% * 0.4608% (0.12 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 75 17.15 +/- 0.64 0.001% * 0.9235% (0.23 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 GLU- 75 14.28 +/- 0.18 0.003% * 0.2107% (0.05 0.02 0.02) = 0.000% T HA VAL 105 - HB3 GLU- 75 19.84 +/- 1.29 0.000% * 0.9466% (0.24 0.02 0.02) = 0.000% HB THR 106 - HB3 GLU- 75 23.66 +/- 2.22 0.000% * 0.9466% (0.24 0.02 0.02) = 0.000% T HA VAL 87 - HB3 GLU- 75 24.43 +/- 0.34 0.000% * 0.7580% (0.19 0.02 0.02) = 0.000% T HB3 SER 49 - HB VAL 87 27.46 +/- 1.17 0.000% * 0.9503% (0.24 0.02 0.02) = 0.000% T HA VAL 73 - HB VAL 87 25.54 +/- 0.56 0.000% * 0.5515% (0.14 0.02 0.02) = 0.000% HB2 SER 88 - HB3 GLU- 75 26.26 +/- 1.43 0.000% * 0.3892% (0.10 0.02 0.02) = 0.000% T HA VAL 105 - HB2 MET 118 32.97 +/- 7.40 0.000% * 0.1114% (0.03 0.02 0.02) = 0.000% HA2 GLY 71 - HB VAL 87 25.60 +/- 0.87 0.000% * 0.2169% (0.06 0.02 0.02) = 0.000% T HA VAL 65 - HB VAL 87 29.87 +/- 0.69 0.000% * 0.4741% (0.12 0.02 0.02) = 0.000% HB THR 106 - HB2 MET 118 32.47 +/- 5.82 0.000% * 0.1114% (0.03 0.02 0.02) = 0.000% T HA VAL 73 - HB2 MET 118 46.56 +/-11.96 0.000% * 0.0631% (0.02 0.02 0.02) = 0.000% T HA VAL 105 - HB VAL 87 41.28 +/- 1.11 0.000% * 0.9741% (0.25 0.02 0.02) = 0.000% T HA LYS+ 110 - HB3 GLU- 75 31.58 +/- 2.82 0.000% * 0.1658% (0.04 0.02 0.02) = 0.000% T HA LYS+ 110 - HB2 MET 118 23.09 +/- 2.29 0.000% * 0.0195% (0.00 0.02 0.02) = 0.000% HB THR 106 - HB VAL 87 44.91 +/- 2.27 0.000% * 0.9741% (0.25 0.02 0.02) = 0.000% T HB3 SER 49 - HB2 MET 118 38.49 +/- 6.95 0.000% * 0.1087% (0.03 0.02 0.02) = 0.000% T HA VAL 65 - HB2 MET 118 39.01 +/- 8.69 0.000% * 0.0542% (0.01 0.02 0.02) = 0.000% HA2 GLY 71 - HB2 MET 118 50.06 +/-13.16 0.000% * 0.0248% (0.01 0.02 0.02) = 0.000% T HA LYS+ 110 - HB VAL 87 49.38 +/- 3.79 0.000% * 0.1706% (0.04 0.02 0.02) = 0.000% T HA VAL 87 - HB2 MET 118 59.35 +/-10.71 0.000% * 0.0892% (0.02 0.02 0.02) = 0.000% HB2 SER 88 - HB2 MET 118 58.52 +/-10.74 0.000% * 0.0458% (0.01 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2032 (4.09, 1.79, 32.47 ppm): 6 chemical-shift based assignments, quality = 0.703, support = 2.38, residual support = 26.4: * O T HA LYS+ 63 - HB3 LYS+ 63 2.94 +/- 0.18 99.973% * 96.8958% (0.70 2.38 26.41) = 100.000% kept HA THR 46 - HB3 LYS+ 63 13.63 +/- 0.47 0.011% * 0.4186% (0.36 0.02 0.02) = 0.000% HB3 SER 49 - HB3 LYS+ 63 15.52 +/- 0.70 0.005% * 0.7129% (0.61 0.02 0.02) = 0.000% HB2 SER 49 - HB3 LYS+ 63 14.13 +/- 0.56 0.009% * 0.1783% (0.15 0.02 0.02) = 0.000% HA THR 24 - HB3 LYS+ 63 19.12 +/- 0.59 0.001% * 1.0160% (0.88 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 63 23.44 +/- 0.62 0.000% * 0.7782% (0.67 0.02 0.02) = 0.000% Distance limit 3.95 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 = 3.27, residual support = 21.4: * O HD2 PRO 112 - HB2 PRO 112 3.86 +/- 0.04 99.990% * 99.8892% (0.64 3.27 21.41) = 100.000% kept HD2 PRO 112 - HB2 PRO 104 19.83 +/- 3.11 0.010% * 0.1108% (0.12 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2034 (2.52, 2.11, 32.58 ppm): Eliminated by volume filter. No tentative assignment possible. 16 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HG2 PRO 112 - HB2 LYS+ 110 7.76 +/- 0.71 67.438% * 1.8247% (0.04 0.02 0.02) = 42.450% HB2 ASP- 115 - HB2 MET 118 9.87 +/- 1.60 23.132% * 3.9179% (0.09 0.02 0.02) = 31.264% HB3 PRO 59 - HB3 GLU- 75 13.03 +/- 0.45 3.144% * 8.1280% (0.19 0.02 0.02) = 8.816% HB2 ASP- 36 - HB3 GLU- 75 14.57 +/- 0.52 1.644% * 12.4532% (0.29 0.02 0.02) = 7.064% HB2 ASP- 36 - HB VAL 87 14.83 +/- 0.98 1.441% * 14.1294% (0.33 0.02 0.02) = 7.022% HB2 ASP- 115 - HB2 LYS+ 110 14.67 +/- 1.46 1.757% * 3.5007% (0.08 0.02 0.02) = 2.122% T HG2 PRO 112 - HB2 MET 118 18.38 +/- 2.55 1.156% * 2.0422% (0.05 0.02 0.02) = 0.814% HB3 PRO 59 - HB2 LYS+ 110 22.23 +/- 3.27 0.204% * 3.7337% (0.09 0.02 0.02) = 0.263% HB2 ASP- 115 - HB3 GLU- 75 39.73 +/- 7.78 0.028% * 7.6207% (0.18 0.02 0.02) = 0.073% HB3 PRO 59 - HB VAL 87 31.29 +/- 0.90 0.017% * 9.2220% (0.21 0.02 0.02) = 0.053% HB3 PRO 59 - HB2 MET 118 36.96 +/- 7.62 0.016% * 4.1787% (0.10 0.02 0.02) = 0.023% T HG2 PRO 112 - HB3 GLU- 75 34.29 +/- 5.60 0.016% * 3.9722% (0.09 0.02 0.02) = 0.022% HB2 ASP- 36 - HB2 LYS+ 110 42.51 +/- 4.34 0.003% * 5.7206% (0.13 0.02 0.02) = 0.006% HB2 ASP- 36 - HB2 MET 118 53.79 +/-10.14 0.002% * 6.4024% (0.15 0.02 0.02) = 0.004% HB2 ASP- 115 - HB VAL 87 54.99 +/- 7.85 0.001% * 8.6465% (0.20 0.02 0.02) = 0.003% T HG2 PRO 112 - HB VAL 87 51.26 +/- 5.54 0.001% * 4.5069% (0.10 0.02 0.02) = 0.002% Peak unassigned. Peak 2035 (2.51, 2.01, 32.43 ppm): 14 chemical-shift based assignments, quality = 0.0333, support = 2.0, residual support = 33.2: HB VAL 40 - HB3 GLU- 75 3.04 +/- 0.09 99.663% * 79.9786% (0.03 2.00 33.19) = 99.991% kept HB2 ASP- 36 - HB2 PRO 86 8.59 +/- 1.04 0.257% * 2.3162% (0.10 0.02 0.02) = 0.007% HG3 PRO 35 - HB2 PRO 86 11.17 +/- 0.95 0.049% * 1.1502% (0.05 0.02 0.02) = 0.001% HB3 PRO 59 - HB3 GLU- 75 13.03 +/- 0.45 0.017% * 3.1439% (0.13 0.02 0.02) = 0.001% HB2 ASP- 36 - HB3 GLU- 75 14.57 +/- 0.52 0.009% * 2.2032% (0.09 0.02 0.02) = 0.000% HG3 PRO 35 - HB3 GLU- 75 17.72 +/- 0.28 0.003% * 1.0941% (0.05 0.02 0.02) = 0.000% HB VAL 40 - HB2 PRO 86 17.32 +/- 0.78 0.003% * 0.8408% (0.04 0.02 0.02) = 0.000% HB3 PRO 59 - HB2 PRO 86 27.90 +/- 0.80 0.000% * 3.3052% (0.14 0.02 0.02) = 0.000% HG3 MET 118 - HB3 GLU- 75 46.15 +/-10.87 0.000% * 1.0941% (0.05 0.02 0.02) = 0.000% * HG2 PRO 112 - HB3 GLU- 75 34.29 +/- 5.60 0.000% * 1.1011% (0.05 0.02 0.02) = 0.000% HB2 ASP- 115 - HB3 GLU- 75 39.73 +/- 7.78 0.000% * 0.7141% (0.03 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 86 48.31 +/- 5.88 0.000% * 1.1576% (0.05 0.02 0.02) = 0.000% HG3 MET 118 - HB2 PRO 86 57.86 +/-11.04 0.000% * 1.1502% (0.05 0.02 0.02) = 0.000% HB2 ASP- 115 - HB2 PRO 86 52.42 +/- 8.01 0.000% * 0.7507% (0.03 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. 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) HB VAL 80 - HB VAL 80 (0.05) HB3 PRO 86 - HB3 PRO 86 (0.03) HB3 LYS+ 117 - HB3 LYS+ 117 (0.03) Peak 2041 (2.28, 1.89, 32.29 ppm): 30 chemical-shift based assignments, quality = 0.663, support = 2.28, residual support = 21.4: * O HB3 PRO 112 - HB2 PRO 112 1.75 +/- 0.00 83.765% * 92.6913% (0.66 2.28 21.41) = 99.838% kept O HG2 PRO 112 - HB2 PRO 112 2.34 +/- 0.14 15.469% * 0.8057% (0.66 0.02 21.41) = 0.160% HB VAL 80 - HB3 ARG+ 84 4.42 +/- 0.98 0.750% * 0.1438% (0.12 0.02 0.75) = 0.001% HB3 PRO 116 - HB2 PRO 112 12.11 +/- 1.97 0.006% * 0.2591% (0.21 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 PRO 112 17.01 +/- 3.39 0.001% * 0.3150% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 PRO 112 14.80 +/- 1.89 0.000% * 0.7281% (0.60 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 PRO 104 9.59 +/- 1.02 0.004% * 0.0697% (0.06 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 PRO 104 10.11 +/- 1.08 0.003% * 0.0463% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB3 ARG+ 84 15.29 +/- 1.00 0.000% * 0.1610% (0.13 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 ARG+ 84 15.69 +/- 1.04 0.000% * 0.1557% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 PRO 104 17.64 +/- 1.22 0.000% * 0.1665% (0.14 0.02 0.02) = 0.000% HB3 PRO 112 - HB2 PRO 104 21.02 +/- 3.63 0.000% * 0.1796% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 104 20.98 +/- 3.69 0.000% * 0.1782% (0.15 0.02 0.02) = 0.000% HG3 GLU- 75 - HB2 PRO 104 21.12 +/- 1.83 0.000% * 0.1611% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 PRO 112 30.97 +/- 4.99 0.000% * 0.7528% (0.62 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 PRO 112 25.30 +/- 4.04 0.000% * 0.2093% (0.17 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 PRO 104 22.00 +/- 2.81 0.000% * 0.0832% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 PRO 104 32.59 +/- 7.68 0.000% * 0.1611% (0.13 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 PRO 112 31.35 +/- 6.41 0.000% * 0.3763% (0.31 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 ARG+ 84 21.69 +/- 1.27 0.000% * 0.0805% (0.07 0.02 0.02) = 0.000% HG3 GLU- 75 - HB2 PRO 112 35.33 +/- 5.69 0.000% * 0.7281% (0.60 0.02 0.02) = 0.000% HB3 PRO 116 - HB2 PRO 104 30.17 +/- 6.30 0.000% * 0.0573% (0.05 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 ARG+ 84 22.30 +/- 1.24 0.000% * 0.0448% (0.04 0.02 0.02) = 0.000% HB VAL 80 - HB2 PRO 104 27.51 +/- 1.16 0.000% * 0.1487% (0.12 0.02 0.02) = 0.000% HB VAL 80 - HB2 PRO 112 39.38 +/- 5.57 0.000% * 0.6722% (0.55 0.02 0.02) = 0.000% HB3 PRO 112 - HB3 ARG+ 84 41.89 +/- 5.92 0.000% * 0.1737% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ARG+ 84 41.50 +/- 5.44 0.000% * 0.1723% (0.14 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 ARG+ 84 35.76 +/- 3.53 0.000% * 0.0674% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 ARG+ 84 50.28 +/- 9.93 0.000% * 0.1557% (0.13 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 ARG+ 84 48.20 +/- 8.63 0.000% * 0.0554% (0.05 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.183, support = 3.28, residual support = 22.6: O HB2 PRO 86 - HB3 PRO 86 1.75 +/- 0.00 80.399% * 65.9185% (0.18 3.30 22.73) = 99.606% kept O HG3 PRO 116 - HB3 PRO 116 2.31 +/- 0.00 15.465% * 1.1976% (0.55 0.02 7.68) = 0.348% * O HG2 PRO 112 - HB3 PRO 112 2.92 +/- 0.14 4.028% * 0.5893% (0.27 0.02 21.41) = 0.045% HG2 PRO 112 - HB3 PRO 116 13.09 +/- 2.74 0.066% * 0.7350% (0.34 0.02 0.02) = 0.001% HB3 GLU- 109 - HB3 PRO 112 9.91 +/- 1.65 0.007% * 1.1470% (0.53 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 LYS+ 117 7.51 +/- 0.66 0.018% * 0.1174% (0.05 0.02 2.41) = 0.000% HB2 LYS+ 108 - HB3 PRO 112 12.94 +/- 2.55 0.003% * 0.6436% (0.30 0.02 0.02) = 0.000% HB2 PRO 35 - HB VAL 80 8.81 +/- 0.62 0.006% * 0.2436% (0.11 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 PRO 86 10.14 +/- 1.16 0.003% * 0.3766% (0.17 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 PRO 112 12.81 +/- 1.92 0.001% * 0.9602% (0.44 0.02 0.02) = 0.000% HB2 PRO 86 - HB VAL 80 11.20 +/- 1.03 0.001% * 0.2586% (0.12 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 PRO 112 24.65 +/- 7.12 0.000% * 1.1470% (0.53 0.02 0.02) = 0.000% HB VAL 73 - HB VAL 80 14.15 +/- 0.92 0.000% * 0.3690% (0.17 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 116 20.11 +/- 3.24 0.000% * 1.4306% (0.66 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB VAL 80 11.50 +/- 0.63 0.001% * 0.0838% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LYS+ 117 15.86 +/- 2.73 0.001% * 0.0720% (0.03 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 112 22.59 +/- 3.57 0.000% * 1.2509% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 PRO 116 23.52 +/- 3.84 0.000% * 0.8028% (0.37 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 116 43.34 +/-10.67 0.000% * 1.6166% (0.74 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 116 31.72 +/- 6.39 0.000% * 1.5601% (0.72 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 PRO 116 30.62 +/- 7.81 0.000% * 1.4306% (0.66 0.02 0.02) = 0.000% HG3 PRO 31 - HB VAL 80 16.60 +/- 0.50 0.000% * 0.1548% (0.07 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 86 22.00 +/- 3.24 0.000% * 0.4449% (0.20 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 112 35.17 +/- 6.84 0.000% * 1.2961% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 112 26.04 +/- 6.27 0.000% * 0.4963% (0.23 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 86 19.30 +/- 1.14 0.000% * 0.2394% (0.11 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 86 23.70 +/- 0.96 0.000% * 0.5707% (0.26 0.02 0.02) = 0.000% HB VAL 13 - HB VAL 80 22.14 +/- 2.24 0.000% * 0.2877% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB VAL 80 19.87 +/- 0.83 0.000% * 0.1413% (0.06 0.02 0.02) = 0.000% HB3 GLU- 56 - HB VAL 80 23.59 +/- 1.15 0.000% * 0.3266% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 LYS+ 117 26.29 +/- 4.98 0.000% * 0.0787% (0.04 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 LYS+ 117 23.17 +/- 3.42 0.000% * 0.1402% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 116 32.36 +/- 6.92 0.000% * 0.6190% (0.28 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 86 21.78 +/- 1.05 0.000% * 0.1296% (0.06 0.02 0.02) = 0.000% HG3 PRO 104 - HB VAL 80 27.25 +/- 2.05 0.000% * 0.3561% (0.16 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 116 42.86 +/- 9.72 0.000% * 0.3672% (0.17 0.02 0.02) = 0.000% HB VAL 73 - HB3 LYS+ 117 45.58 +/-12.06 0.000% * 0.1584% (0.07 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 LYS+ 117 33.23 +/- 8.70 0.000% * 0.1402% (0.06 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 LYS+ 117 34.07 +/- 7.67 0.000% * 0.1529% (0.07 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB3 PRO 112 34.74 +/- 5.98 0.000% * 0.2944% (0.14 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 PRO 86 32.85 +/- 1.63 0.000% * 0.5050% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 29.33 +/- 1.43 0.000% * 0.2185% (0.10 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 116 49.24 +/-10.30 0.000% * 1.2604% (0.58 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 112 39.27 +/- 6.55 0.000% * 0.5436% (0.25 0.02 0.02) = 0.000% HB3 GLU- 109 - HB VAL 80 34.52 +/- 3.46 0.000% * 0.3266% (0.15 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 112 45.37 +/- 7.32 0.000% * 1.0106% (0.46 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 PRO 112 43.09 +/- 5.90 0.000% * 0.8554% (0.39 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 116 43.76 +/- 8.30 0.000% * 0.6780% (0.31 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 86 38.53 +/- 1.78 0.000% * 0.5507% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB VAL 80 33.15 +/- 2.43 0.000% * 0.1833% (0.08 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 PRO 116 49.23 +/- 8.16 0.000% * 1.0669% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 LYS+ 117 34.89 +/- 7.90 0.000% * 0.0607% (0.03 0.02 0.02) = 0.000% HB2 PRO 86 - HB3 PRO 112 48.71 +/- 6.30 0.000% * 0.9083% (0.42 0.02 0.02) = 0.000% HG3 PRO 116 - HB VAL 80 44.98 +/- 8.14 0.000% * 0.2734% (0.13 0.02 0.02) = 0.000% HB2 PRO 86 - HB3 PRO 116 54.75 +/- 9.31 0.000% * 1.1329% (0.52 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 86 45.18 +/- 4.23 0.000% * 0.5050% (0.23 0.02 0.02) = 0.000% HG2 PRO 112 - HB VAL 80 38.47 +/- 5.21 0.000% * 0.1678% (0.08 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB3 LYS+ 117 44.94 +/-11.02 0.000% * 0.0360% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 PRO 86 44.14 +/- 2.93 0.000% * 0.2834% (0.13 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 PRO 86 54.42 +/- 8.50 0.000% * 0.4228% (0.19 0.02 0.02) = 0.000% HB VAL 13 - HB3 LYS+ 117 51.53 +/-11.05 0.000% * 0.1235% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 86 48.65 +/- 5.52 0.000% * 0.2595% (0.12 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 LYS+ 117 45.93 +/- 9.28 0.000% * 0.0665% (0.03 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 LYS+ 117 51.05 +/- 9.32 0.000% * 0.1046% (0.05 0.02 0.02) = 0.000% HB2 PRO 86 - HB3 LYS+ 117 56.72 +/-10.52 0.000% * 0.1110% (0.05 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 2.84 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) Peak 2054 (1.79, 1.95, 32.54 ppm): Eliminated by volume filter. No tentative assignment possible. 55 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 ARG+ 53 - HB3 LYS+ 55 7.69 +/- 0.96 12.363% * 2.5379% (0.33 0.02 0.02) = 32.336% HG2 ARG+ 84 - HB2 PRO 35 7.21 +/- 0.79 15.874% * 1.7952% (0.24 0.02 0.02) = 29.370% HB2 ARG+ 84 - HB2 PRO 35 7.99 +/- 0.62 7.056% * 1.9147% (0.25 0.02 0.02) = 13.922% HG2 ARG+ 84 - HB2 PRO 86 6.19 +/- 1.44 42.984% * 0.2168% (0.03 0.02 0.02) = 9.602% T HG3 LYS+ 63 - HB2 GLU- 75 10.51 +/- 1.08 1.840% * 2.1985% (0.29 0.02 0.02) = 4.168% HB2 ARG+ 84 - HB2 PRO 86 7.31 +/- 0.81 13.177% * 0.2312% (0.03 0.02 0.02) = 3.139% HB3 GLU- 18 - HB2 PRO 35 10.64 +/- 0.28 1.317% * 1.6757% (0.22 0.02 0.02) = 2.275% HB3 LYS+ 63 - HB2 GLU- 75 11.83 +/- 0.86 0.796% * 2.1455% (0.28 0.02 0.02) = 1.760% HD3 LYS+ 72 - HB2 GLU- 75 10.99 +/- 0.97 1.308% * 0.5795% (0.08 0.02 0.02) = 0.781% HB3 GLU- 18 - HB2 PRO 86 10.04 +/- 0.69 2.143% * 0.2023% (0.03 0.02 0.02) = 0.447% T HG2 PRO 31 - HB3 LYS+ 55 16.78 +/- 0.73 0.095% * 2.9323% (0.39 0.02 0.02) = 0.288% T HG2 PRO 31 - HB2 PRO 35 16.89 +/- 0.20 0.084% * 2.8564% (0.38 0.02 0.02) = 0.248% HG2 ARG+ 84 - HB2 GLU- 75 16.54 +/- 1.19 0.137% * 1.4097% (0.19 0.02 0.02) = 0.199% HB3 LYS+ 63 - HB3 LYS+ 55 17.81 +/- 0.59 0.062% * 2.8049% (0.37 0.02 0.02) = 0.178% HB2 ARG+ 84 - HB2 GLU- 75 16.75 +/- 0.69 0.109% * 1.5035% (0.20 0.02 0.02) = 0.169% HB3 LYS+ 108 - HB3 LYS+ 55 21.08 +/- 4.68 0.052% * 2.8049% (0.37 0.02 0.02) = 0.150% HB3 LYS+ 108 - HB2 PRO 116 23.30 +/- 3.58 0.029% * 4.8859% (0.64 0.02 0.02) = 0.147% T HG3 LYS+ 63 - HB3 LYS+ 55 18.72 +/- 1.24 0.048% * 2.8743% (0.38 0.02 0.02) = 0.143% HB3 GLU- 18 - HB2 GLU- 75 18.24 +/- 0.37 0.056% * 1.3158% (0.17 0.02 0.02) = 0.076% HB3 GLU- 18 - HB3 LYS+ 55 19.47 +/- 0.97 0.042% * 1.7202% (0.23 0.02 0.02) = 0.074% HB2 GLU- 109 - HB3 LYS+ 55 20.73 +/- 4.41 0.059% * 1.0364% (0.14 0.02 0.02) = 0.063% HB2 GLU- 109 - HB2 PRO 116 21.61 +/- 3.43 0.032% * 1.8054% (0.24 0.02 0.02) = 0.059% HB2 ARG+ 84 - HB3 LYS+ 55 21.89 +/- 1.47 0.024% * 1.9656% (0.26 0.02 0.02) = 0.048% HG3 LYS+ 108 - HB3 LYS+ 55 21.27 +/- 5.24 0.083% * 0.4688% (0.06 0.02 0.02) = 0.040% T HG3 LYS+ 63 - HB2 PRO 35 23.37 +/- 0.81 0.013% * 2.7998% (0.37 0.02 0.02) = 0.037% HG2 ARG+ 84 - HB3 LYS+ 55 23.49 +/- 1.53 0.016% * 1.8429% (0.24 0.02 0.02) = 0.031% T HG3 LYS+ 63 - HB2 PRO 116 36.55 +/- 8.39 0.006% * 5.0068% (0.66 0.02 0.02) = 0.030% HB3 LYS+ 63 - HB2 PRO 116 35.52 +/- 8.21 0.006% * 4.8859% (0.64 0.02 0.02) = 0.029% HB3 LYS+ 63 - HB2 PRO 35 24.36 +/- 0.65 0.010% * 2.7322% (0.36 0.02 0.02) = 0.028% HG3 ARG+ 53 - HB2 PRO 35 25.32 +/- 1.60 0.008% * 2.4722% (0.33 0.02 0.02) = 0.020% HG3 LYS+ 108 - HB2 PRO 116 24.00 +/- 3.69 0.023% * 0.8167% (0.11 0.02 0.02) = 0.020% T HG2 PRO 31 - HB2 PRO 86 18.87 +/- 1.25 0.055% * 0.3449% (0.05 0.02 0.02) = 0.020% T HG2 PRO 31 - HB2 GLU- 75 25.54 +/- 0.43 0.007% * 2.2430% (0.30 0.02 0.02) = 0.017% HG3 ARG+ 53 - HB2 PRO 116 35.80 +/- 8.76 0.004% * 4.4210% (0.58 0.02 0.02) = 0.017% HG3 ARG+ 53 - HB2 GLU- 75 25.97 +/- 0.57 0.006% * 1.9413% (0.26 0.02 0.02) = 0.013% HB3 LYS+ 108 - HB2 GLU- 75 28.03 +/- 2.29 0.005% * 2.1455% (0.28 0.02 0.02) = 0.011% HD3 LYS+ 72 - HB2 PRO 35 23.23 +/- 0.89 0.013% * 0.7380% (0.10 0.02 0.02) = 0.010% HD3 LYS+ 72 - HB2 PRO 116 49.62 +/-12.29 0.007% * 1.3198% (0.17 0.02 0.02) = 0.010% HD3 LYS+ 72 - HB3 LYS+ 55 26.39 +/- 1.36 0.006% * 0.7577% (0.10 0.02 0.02) = 0.005% HB2 GLU- 109 - HB2 GLU- 75 29.65 +/- 3.27 0.005% * 0.7928% (0.10 0.02 0.02) = 0.004% T HG2 PRO 31 - HB2 PRO 116 44.12 +/- 8.61 0.000% * 5.1080% (0.67 0.02 0.02) = 0.003% HB3 LYS+ 108 - HB2 PRO 35 38.82 +/- 3.19 0.001% * 2.7322% (0.36 0.02 0.02) = 0.002% HG3 LYS+ 108 - HB2 GLU- 75 28.22 +/- 2.38 0.005% * 0.3586% (0.05 0.02 0.02) = 0.002% HD3 LYS+ 72 - HB2 PRO 86 21.52 +/- 1.39 0.020% * 0.0891% (0.01 0.02 0.02) = 0.002% HG3 ARG+ 53 - HB2 PRO 86 28.26 +/- 1.88 0.004% * 0.2985% (0.04 0.02 0.02) = 0.001% HB2 GLU- 109 - HB2 PRO 35 38.95 +/- 4.02 0.001% * 1.0096% (0.13 0.02 0.02) = 0.001% T HG3 LYS+ 63 - HB2 PRO 86 29.23 +/- 0.72 0.003% * 0.3380% (0.04 0.02 0.02) = 0.001% HB2 ARG+ 84 - HB2 PRO 116 48.98 +/- 9.04 0.000% * 3.4240% (0.45 0.02 0.02) = 0.001% HB3 GLU- 18 - HB2 PRO 116 47.50 +/- 8.81 0.000% * 2.9966% (0.39 0.02 0.02) = 0.001% HG2 ARG+ 84 - HB2 PRO 116 49.81 +/- 9.23 0.000% * 3.2103% (0.42 0.02 0.02) = 0.001% HB3 LYS+ 63 - HB2 PRO 86 30.29 +/- 0.97 0.003% * 0.3299% (0.04 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB2 PRO 35 39.28 +/- 3.61 0.001% * 0.4567% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB2 PRO 86 44.13 +/- 2.81 0.000% * 0.3299% (0.04 0.02 0.02) = 0.000% HB2 GLU- 109 - HB2 PRO 86 44.41 +/- 3.77 0.000% * 0.1219% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 PRO 86 44.43 +/- 3.01 0.000% * 0.0551% (0.01 0.02 0.02) = 0.000% Peak unassigned. Peak 2055 (1.56, 1.96, 32.49 ppm): Eliminated by volume filter. No tentative assignment possible. 45 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 THR 24 - HB3 LYS+ 55 7.34 +/- 1.31 31.688% * 1.8597% (0.21 0.02 0.02) = 30.337% QB ALA 42 - HB2 PRO 35 7.93 +/- 0.33 16.874% * 2.4446% (0.27 0.02 0.02) = 21.236% HD3 LYS+ 81 - HB2 PRO 35 8.68 +/- 0.72 11.282% * 2.1924% (0.24 0.02 0.02) = 12.733% QB ALA 42 - HB2 GLU- 75 9.19 +/- 0.43 7.837% * 2.3357% (0.26 0.02 0.02) = 9.424% HD3 LYS+ 81 - HB2 PRO 86 9.01 +/- 1.60 12.674% * 1.0910% (0.12 0.02 0.02) = 7.118% HG12 ILE 29 - HB3 LYS+ 55 9.80 +/- 0.90 5.139% * 2.1439% (0.24 0.02 0.02) = 5.672% HG13 ILE 29 - HB3 LYS+ 55 9.77 +/- 0.95 4.947% * 2.0280% (0.23 0.02 0.02) = 5.165% HB ILE 19 - HB2 PRO 35 12.42 +/- 0.35 1.169% * 1.7751% (0.20 0.02 0.02) = 1.068% HD3 LYS+ 60 - HB3 LYS+ 55 13.25 +/- 1.55 1.043% * 1.7907% (0.20 0.02 0.02) = 0.962% HD3 LYS+ 81 - HB2 GLU- 75 14.56 +/- 1.58 0.662% * 2.0947% (0.23 0.02 0.02) = 0.714% HB3 LEU 90 - HB2 PRO 86 12.92 +/- 1.03 1.074% * 1.2058% (0.13 0.02 0.02) = 0.667% T HG LEU 17 - HB3 LYS+ 55 13.50 +/- 0.68 0.701% * 1.6384% (0.18 0.02 0.02) = 0.592% QG2 THR 24 - HB2 GLU- 75 14.99 +/- 0.71 0.414% * 2.0260% (0.23 0.02 0.02) = 0.431% QB ALA 42 - HB2 PRO 86 13.92 +/- 0.79 0.608% * 1.2165% (0.14 0.02 0.02) = 0.381% T HG LEU 17 - HB2 PRO 35 14.94 +/- 0.25 0.386% * 1.8682% (0.21 0.02 0.02) = 0.372% HB ILE 19 - HB2 GLU- 75 14.91 +/- 0.41 0.411% * 1.6960% (0.19 0.02 0.02) = 0.359% HG12 ILE 29 - HB2 GLU- 75 16.16 +/- 0.68 0.254% * 2.3357% (0.26 0.02 0.02) = 0.305% QB ALA 42 - HB3 LYS+ 55 15.83 +/- 0.38 0.271% * 2.1439% (0.24 0.02 0.02) = 0.299% HB ILE 19 - HB2 PRO 86 13.70 +/- 0.94 0.651% * 0.8834% (0.10 0.02 0.02) = 0.296% HG13 ILE 29 - HB2 GLU- 75 16.16 +/- 0.78 0.260% * 2.2095% (0.25 0.02 0.02) = 0.295% HG12 ILE 29 - HB2 PRO 35 16.66 +/- 0.86 0.207% * 2.4446% (0.27 0.02 0.02) = 0.261% HG13 ILE 29 - HB2 PRO 35 16.67 +/- 0.82 0.217% * 2.3125% (0.26 0.02 0.02) = 0.258% HB ILE 19 - HB3 LYS+ 55 15.55 +/- 0.80 0.293% * 1.5568% (0.17 0.02 0.02) = 0.235% HD3 LYS+ 60 - HB2 GLU- 75 16.56 +/- 0.85 0.232% * 1.9509% (0.22 0.02 0.02) = 0.233% HB3 LEU 90 - HB2 PRO 35 19.23 +/- 1.29 0.101% * 2.4229% (0.27 0.02 0.02) = 0.126% HG LEU 17 - HB2 PRO 86 16.52 +/- 1.03 0.210% * 0.9297% (0.10 0.02 0.02) = 0.100% T HG LEU 17 - HB2 GLU- 75 19.09 +/- 0.45 0.091% * 1.7850% (0.20 0.02 0.02) = 0.084% HG12 ILE 29 - HB2 PRO 86 19.42 +/- 1.07 0.080% * 1.2165% (0.14 0.02 0.02) = 0.050% HG13 ILE 29 - HB2 PRO 86 19.44 +/- 0.97 0.082% * 1.1508% (0.13 0.02 0.02) = 0.049% QG2 THR 24 - HB2 PRO 116 29.38 +/- 6.84 0.021% * 3.7449% (0.42 0.02 0.02) = 0.040% QG2 THR 24 - HB2 PRO 35 22.88 +/- 0.27 0.031% * 2.1205% (0.24 0.02 0.02) = 0.033% HD3 LYS+ 60 - HB2 PRO 116 31.76 +/- 6.31 0.011% * 3.6061% (0.40 0.02 0.02) = 0.021% HD3 LYS+ 60 - HB2 PRO 35 25.37 +/- 0.84 0.017% * 2.0419% (0.23 0.02 0.02) = 0.018% QB ALA 42 - HB2 PRO 116 35.72 +/- 6.73 0.006% * 4.3173% (0.48 0.02 0.02) = 0.013% QG2 THR 24 - HB2 PRO 86 24.66 +/- 0.72 0.019% * 1.0553% (0.12 0.02 0.02) = 0.011% HB3 LEU 90 - HB2 GLU- 75 29.01 +/- 0.76 0.008% * 2.3150% (0.26 0.02 0.02) = 0.009% HD3 LYS+ 81 - HB3 LYS+ 55 27.98 +/- 0.89 0.009% * 1.9227% (0.21 0.02 0.02) = 0.009% HB3 LEU 90 - HB3 LYS+ 55 28.69 +/- 1.40 0.008% * 2.1249% (0.24 0.02 0.02) = 0.008% HG13 ILE 29 - HB2 PRO 116 39.72 +/- 8.11 0.002% * 4.0840% (0.46 0.02 0.02) = 0.004% HG12 ILE 29 - HB2 PRO 116 39.74 +/- 7.86 0.002% * 4.3173% (0.48 0.02 0.02) = 0.004% HD3 LYS+ 60 - HB2 PRO 86 31.72 +/- 0.74 0.004% * 1.0161% (0.11 0.02 0.02) = 0.002% T HG LEU 17 - HB2 PRO 116 42.82 +/- 8.37 0.001% * 3.2994% (0.37 0.02 0.02) = 0.002% HD3 LYS+ 81 - HB2 PRO 116 52.35 +/-10.14 0.001% * 3.8718% (0.43 0.02 0.02) = 0.002% HB ILE 19 - HB2 PRO 116 44.14 +/- 8.58 0.001% * 3.1350% (0.35 0.02 0.02) = 0.002% HB3 LEU 90 - HB2 PRO 116 56.19 +/- 9.95 0.000% * 4.2791% (0.48 0.02 0.02) = 0.001% 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 = 0.287, support = 0.0171, residual support = 1.23: HG3 LYS+ 60 - HB3 LYS+ 63 5.32 +/- 0.48 84.831% * 4.6689% (0.33 0.02 1.43) = 85.640% kept HD3 LYS+ 44 - HB3 LYS+ 63 8.40 +/- 0.92 8.417% * 5.0241% (0.36 0.02 0.02) = 9.143% HG13 ILE 48 - HB3 LYS+ 63 9.00 +/- 0.40 3.761% * 3.0270% (0.22 0.02 0.02) = 2.462% HG2 PRO 59 - HB3 LYS+ 63 10.33 +/- 0.60 1.645% * 4.6689% (0.33 0.02 0.02) = 1.661% HD3 LYS+ 113 - HB2 LYS+ 117 14.62 +/- 2.43 0.612% * 2.6430% (0.19 0.02 0.02) = 0.350% QG2 THR 38 - HB3 LYS+ 63 14.32 +/- 0.45 0.238% * 6.7818% (0.49 0.02 0.02) = 0.349% HG3 LYS+ 113 - HB2 LYS+ 117 14.58 +/- 1.80 0.292% * 2.8823% (0.21 0.02 0.02) = 0.182% HG3 LYS+ 55 - HB3 LYS+ 63 18.22 +/- 1.86 0.060% * 7.9586% (0.57 0.02 0.02) = 0.103% HG3 ARG+ 22 - HB3 LYS+ 63 20.97 +/- 0.58 0.024% * 7.9586% (0.57 0.02 0.02) = 0.042% QB ALA 37 - HB3 LYS+ 63 18.80 +/- 0.53 0.047% * 1.7562% (0.13 0.02 0.02) = 0.018% HD3 LYS+ 113 - HB3 LYS+ 63 28.56 +/- 5.06 0.008% * 7.6977% (0.55 0.02 0.02) = 0.012% HG3 LYS+ 113 - HB3 LYS+ 63 28.44 +/- 4.61 0.006% * 8.3945% (0.60 0.02 0.02) = 0.012% HG3 PRO 52 - HB3 LYS+ 63 19.77 +/- 0.37 0.033% * 1.5541% (0.11 0.02 0.02) = 0.011% QB ALA 91 - HB3 LYS+ 63 27.93 +/- 0.61 0.004% * 6.0957% (0.44 0.02 0.02) = 0.006% HG3 LYS+ 55 - HB2 LYS+ 117 35.04 +/- 7.66 0.005% * 2.7326% (0.20 0.02 0.02) = 0.003% HG LEU 90 - HB3 LYS+ 63 36.00 +/- 1.79 0.001% * 8.8544% (0.63 0.02 0.02) = 0.002% HG3 LYS+ 60 - HB2 LYS+ 117 34.95 +/- 7.53 0.004% * 1.6031% (0.11 0.02 0.02) = 0.001% HG3 ARG+ 22 - HB2 LYS+ 117 44.38 +/-11.25 0.002% * 2.7326% (0.20 0.02 0.02) = 0.001% HG2 PRO 59 - HB2 LYS+ 117 36.96 +/- 7.95 0.003% * 1.6031% (0.11 0.02 0.02) = 0.001% QG2 THR 38 - HB2 LYS+ 117 38.70 +/- 7.61 0.001% * 2.3286% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB2 LYS+ 117 42.02 +/- 9.45 0.002% * 1.7251% (0.12 0.02 0.02) = 0.001% HG13 ILE 48 - HB2 LYS+ 117 38.23 +/- 7.78 0.002% * 1.0393% (0.07 0.02 0.02) = 0.000% HG3 PRO 52 - HB2 LYS+ 117 40.12 +/- 9.19 0.002% * 0.5336% (0.04 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 117 48.26 +/- 9.15 0.000% * 2.0930% (0.15 0.02 0.02) = 0.000% QB ALA 37 - HB2 LYS+ 117 42.42 +/- 7.96 0.001% * 0.6030% (0.04 0.02 0.02) = 0.000% HG LEU 90 - HB2 LYS+ 117 57.47 +/-10.41 0.000% * 3.0402% (0.22 0.02 0.02) = 0.000% Reference assignment not found: HG3 LYS+ 55 - HB3 LYS+ 55 Distance limit 3.96 A violated in 20 structures by 1.36 A, eliminated. Peak unassigned. Peak 2058 (1.37, 1.95, 32.55 ppm): Eliminated by volume filter. No tentative assignment possible. 40 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 THR 39 - HB2 PRO 35 7.48 +/- 0.18 30.029% * 2.9527% (0.31 0.02 0.02) = 41.379% HG3 LYS+ 81 - HB2 PRO 35 8.66 +/- 0.83 13.069% * 3.2559% (0.34 0.02 0.02) = 19.859% QG2 THR 39 - HB2 GLU- 75 8.40 +/- 0.47 16.292% * 1.9026% (0.20 0.02 0.02) = 14.466% HG2 LYS+ 78 - HB2 GLU- 75 9.93 +/- 1.01 6.110% * 2.3498% (0.25 0.02 0.02) = 6.701% HG13 ILE 68 - HB2 GLU- 75 9.13 +/- 0.46 9.861% * 1.3785% (0.14 0.02 0.02) = 6.344% HG3 LYS+ 81 - HB2 PRO 86 9.26 +/- 1.74 15.142% * 0.4452% (0.05 0.02 0.02) = 3.146% QB ALA 11 - HB3 LYS+ 55 15.11 +/- 2.60 0.798% * 3.8835% (0.41 0.02 0.02) = 1.446% HG3 LYS+ 81 - HB2 GLU- 75 13.39 +/- 1.29 1.169% * 2.0980% (0.22 0.02 0.02) = 1.145% HB3 LEU 17 - HB2 PRO 35 15.19 +/- 0.48 0.447% * 3.6467% (0.38 0.02 0.02) = 0.762% HB3 LEU 17 - HB3 LYS+ 55 15.13 +/- 0.69 0.463% * 3.4906% (0.37 0.02 0.02) = 0.754% T HB3 LYS+ 20 - HB3 LYS+ 55 15.81 +/- 1.40 0.400% * 3.8577% (0.40 0.02 0.02) = 0.720% HG2 LYS+ 78 - HB2 PRO 35 16.15 +/- 0.95 0.303% * 3.6467% (0.38 0.02 0.02) = 0.516% QB ALA 11 - HB2 PRO 35 17.89 +/- 1.97 0.223% * 4.0572% (0.43 0.02 0.02) = 0.423% QG2 THR 39 - HB2 PRO 86 12.03 +/- 0.69 1.854% * 0.4037% (0.04 0.02 0.02) = 0.349% T HB3 LYS+ 20 - HB2 GLU- 75 16.61 +/- 0.39 0.260% * 2.5969% (0.27 0.02 0.02) = 0.315% HG13 ILE 68 - HB3 LYS+ 55 16.48 +/- 1.58 0.321% * 2.0477% (0.21 0.02 0.02) = 0.307% T HB3 LYS+ 20 - HB2 PRO 35 18.21 +/- 0.28 0.147% * 4.0302% (0.42 0.02 0.02) = 0.277% HD3 LYS+ 20 - HB3 LYS+ 55 14.51 +/- 1.55 0.770% * 0.6816% (0.07 0.02 0.02) = 0.245% HG2 LYS+ 78 - HB2 PRO 86 14.63 +/- 1.35 0.625% * 0.4986% (0.05 0.02 0.02) = 0.146% QB ALA 11 - HB2 PRO 86 17.23 +/- 2.80 0.514% * 0.5548% (0.06 0.02 0.02) = 0.133% QG2 THR 39 - HB3 LYS+ 55 20.14 +/- 0.41 0.080% * 2.8263% (0.30 0.02 0.02) = 0.106% HB3 LEU 17 - HB2 PRO 86 16.13 +/- 0.98 0.320% * 0.4986% (0.05 0.02 0.02) = 0.075% HB3 LEU 17 - HB2 GLU- 75 21.07 +/- 0.48 0.062% * 2.3498% (0.25 0.02 0.02) = 0.068% HB3 LYS+ 20 - HB2 PRO 86 16.83 +/- 0.74 0.239% * 0.5511% (0.06 0.02 0.02) = 0.061% QB ALA 11 - HB2 GLU- 75 23.03 +/- 1.19 0.039% * 2.6143% (0.27 0.02 0.02) = 0.048% HG13 ILE 68 - HB2 PRO 35 22.28 +/- 0.69 0.045% * 2.1393% (0.22 0.02 0.02) = 0.044% HG2 LYS+ 78 - HB3 LYS+ 55 25.68 +/- 1.25 0.019% * 3.4906% (0.37 0.02 0.02) = 0.030% HD3 LYS+ 20 - HB2 PRO 35 19.90 +/- 0.71 0.087% * 0.7121% (0.07 0.02 0.02) = 0.029% HG3 LYS+ 81 - HB3 LYS+ 55 26.63 +/- 1.05 0.016% * 3.1166% (0.33 0.02 0.02) = 0.023% HD3 LYS+ 20 - HB2 GLU- 75 19.49 +/- 0.69 0.102% * 0.4589% (0.05 0.02 0.02) = 0.022% HG13 ILE 68 - HB2 PRO 116 41.41 +/- 9.83 0.011% * 2.8950% (0.30 0.02 0.02) = 0.015% QG2 THR 39 - HB2 PRO 116 39.42 +/- 7.70 0.005% * 3.9956% (0.42 0.02 0.02) = 0.010% QB ALA 11 - HB2 PRO 116 38.55 +/- 7.85 0.003% * 5.4903% (0.58 0.02 0.02) = 0.008% HG2 LYS+ 78 - HB2 PRO 116 50.39 +/-10.99 0.003% * 4.9348% (0.52 0.02 0.02) = 0.008% HD3 LYS+ 20 - HB2 PRO 86 18.79 +/- 1.14 0.127% * 0.0974% (0.01 0.02 0.02) = 0.006% HG13 ILE 68 - HB2 PRO 86 23.38 +/- 0.71 0.033% * 0.2925% (0.03 0.02 0.02) = 0.005% T HB3 LYS+ 20 - HB2 PRO 116 44.80 +/- 9.57 0.002% * 5.4538% (0.57 0.02 0.02) = 0.004% HB3 LEU 17 - HB2 PRO 116 44.08 +/- 8.62 0.001% * 4.9348% (0.52 0.02 0.02) = 0.003% HG3 LYS+ 81 - HB2 PRO 116 51.24 +/-10.06 0.001% * 4.4061% (0.46 0.02 0.02) = 0.003% HD3 LYS+ 20 - HB2 PRO 116 43.89 +/- 9.38 0.002% * 0.9637% (0.10 0.02 0.02) = 0.001% Peak unassigned. Peak 2059 (1.15, 1.90, 32.60 ppm): 21 chemical-shift based assignments, quality = 0.122, support = 0.473, residual support = 0.392: HD3 LYS+ 111 - HB2 PRO 112 4.31 +/- 0.39 60.230% * 54.2646% (0.12 0.47 0.39) = 99.739% kept HB2 LEU 74 - HB2 GLU- 75 4.69 +/- 0.23 37.930% * 0.1800% (0.01 0.02 35.43) = 0.208% HD3 LYS+ 111 - HB2 PRO 116 14.13 +/- 2.42 0.699% * 1.3691% (0.07 0.02 0.02) = 0.029% HB2 LEU 43 - HB2 GLU- 75 8.56 +/- 0.63 1.003% * 0.4905% (0.03 0.02 0.02) = 0.015% QG2 THR 106 - HB2 PRO 112 15.90 +/- 2.56 0.050% * 3.6083% (0.19 0.02 0.02) = 0.005% HG3 PRO 59 - HB2 GLU- 75 14.21 +/- 0.61 0.047% * 0.6754% (0.04 0.02 0.02) = 0.001% HG3 PRO 59 - HB2 PRO 112 26.63 +/- 4.75 0.002% * 6.1918% (0.33 0.02 0.02) = 0.000% QG2 THR 106 - HB2 PRO 116 24.16 +/- 4.29 0.006% * 2.1592% (0.12 0.02 0.02) = 0.000% QB ALA 33 - HB2 GLU- 75 16.97 +/- 0.34 0.015% * 0.7465% (0.04 0.02 0.02) = 0.000% QG2 THR 106 - HB2 GLU- 75 19.92 +/- 2.34 0.010% * 0.3936% (0.02 0.02 0.02) = 0.000% HG3 PRO 59 - HB2 PRO 116 34.44 +/- 6.97 0.001% * 3.7052% (0.20 0.02 0.02) = 0.000% QB ALA 33 - HB2 PRO 112 35.65 +/- 4.78 0.000% * 6.8430% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 GLU- 75 20.67 +/- 0.45 0.005% * 0.3324% (0.02 0.02 0.02) = 0.000% HB2 LEU 43 - HB2 PRO 112 34.78 +/- 5.22 0.000% * 4.4962% (0.24 0.02 0.02) = 0.000% HB2 LEU 74 - HB2 PRO 112 36.03 +/- 6.10 0.001% * 1.6504% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 PRO 112 36.77 +/- 5.99 0.000% * 3.0476% (0.16 0.02 0.02) = 0.000% QB ALA 33 - HB2 PRO 116 40.42 +/- 7.11 0.000% * 4.0949% (0.22 0.02 0.02) = 0.000% HB2 LEU 43 - HB2 PRO 116 42.04 +/- 8.44 0.000% * 2.6905% (0.14 0.02 0.02) = 0.000% HB2 LEU 74 - HB2 PRO 116 43.73 +/- 9.83 0.001% * 0.9876% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 PRO 116 42.37 +/- 8.01 0.000% * 1.8237% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB2 GLU- 75 34.33 +/- 4.82 0.000% * 0.2496% (0.01 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 1 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2060 (0.92, 2.13, 32.57 ppm): 42 chemical-shift based assignments, quality = 0.067, support = 3.46, residual support = 27.6: * O QG2 VAL 87 - HB VAL 87 2.12 +/- 0.01 97.491% * 74.1473% (0.07 3.46 27.60) = 99.985% kept QG2 VAL 40 - HB3 GLU- 75 4.11 +/- 0.15 1.907% * 0.4393% (0.07 0.02 33.19) = 0.012% QG2 VAL 73 - HB3 GLU- 75 6.36 +/- 0.51 0.158% * 0.4393% (0.07 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 GLU- 75 8.13 +/- 0.27 0.032% * 1.5487% (0.24 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 GLU- 75 7.09 +/- 0.37 0.075% * 0.6495% (0.10 0.02 0.46) = 0.001% QG2 VAL 80 - HB3 GLU- 75 8.55 +/- 0.59 0.025% * 1.5660% (0.25 0.02 0.02) = 0.001% QG2 VAL 62 - HB3 GLU- 75 7.40 +/- 0.39 0.058% * 0.5930% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 MET 118 6.48 +/- 1.12 0.234% * 0.0890% (0.01 0.02 1.63) = 0.000% QG1 VAL 47 - HB3 GLU- 75 9.59 +/- 0.62 0.012% * 0.5389% (0.08 0.02 0.02) = 0.000% QG2 VAL 80 - HB VAL 87 13.46 +/- 0.53 0.002% * 1.5260% (0.24 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 87 14.11 +/- 0.85 0.001% * 1.1766% (0.18 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 GLU- 75 14.87 +/- 0.28 0.001% * 1.2075% (0.19 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 GLU- 75 15.57 +/- 1.37 0.001% * 1.1473% (0.18 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 GLU- 75 13.53 +/- 0.41 0.001% * 0.3940% (0.06 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 GLU- 75 17.41 +/- 1.48 0.000% * 1.2651% (0.20 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 87 16.23 +/- 0.88 0.001% * 0.3839% (0.06 0.02 0.02) = 0.000% QG2 VAL 40 - HB VAL 87 16.86 +/- 0.45 0.000% * 0.4281% (0.07 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 87 18.88 +/- 0.44 0.000% * 0.6330% (0.10 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 MET 118 26.21 +/- 6.27 0.001% * 0.1464% (0.02 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 GLU- 75 19.62 +/- 0.44 0.000% * 0.4393% (0.07 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 MET 118 27.06 +/- 6.97 0.000% * 0.1328% (0.02 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 87 21.78 +/- 0.91 0.000% * 0.5252% (0.08 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 87 26.68 +/- 0.48 0.000% * 1.5092% (0.24 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 87 24.58 +/- 0.66 0.000% * 0.5779% (0.09 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 87 23.38 +/- 0.50 0.000% * 0.4281% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 GLU- 75 32.25 +/- 3.66 0.000% * 1.5765% (0.25 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 MET 118 38.56 +/-10.37 0.000% * 0.0508% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 MET 118 23.86 +/- 2.08 0.000% * 0.1824% (0.03 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 87 32.94 +/- 1.68 0.000% * 1.1180% (0.18 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 87 34.44 +/- 1.80 0.000% * 1.2329% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 GLU- 75 44.95 +/-10.32 0.000% * 0.7691% (0.12 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 MET 118 44.75 +/-11.42 0.000% * 0.1792% (0.03 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 MET 118 38.39 +/- 8.61 0.000% * 0.1397% (0.02 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 MET 118 36.26 +/- 8.38 0.000% * 0.0752% (0.01 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 MET 118 33.62 +/- 6.86 0.000% * 0.0686% (0.01 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 MET 118 40.85 +/- 8.22 0.000% * 0.1812% (0.03 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 MET 118 32.87 +/- 6.79 0.000% * 0.0624% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 87 50.07 +/- 4.71 0.000% * 1.5362% (0.24 0.02 0.02) = 0.000% QG2 VAL 40 - HB2 MET 118 39.90 +/- 8.92 0.000% * 0.0508% (0.01 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 MET 118 36.20 +/- 7.61 0.000% * 0.0456% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 87 59.31 +/-10.15 0.000% * 0.7494% (0.12 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 MET 118 48.18 +/- 9.21 0.000% * 0.0508% (0.01 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.143, support = 3.96, residual support = 50.5: * O HN VAL 62 - HB VAL 62 3.23 +/- 0.36 96.143% * 93.0851% (0.14 3.96 50.49) = 99.989% kept HN VAL 62 - HB3 GLU- 64 5.81 +/- 0.39 3.404% * 0.1706% (0.05 0.02 5.22) = 0.006% HN SER 69 - HB3 GLU- 75 8.70 +/- 0.23 0.292% * 0.9493% (0.29 0.02 0.02) = 0.003% HN VAL 62 - HB3 GLU- 75 10.34 +/- 0.45 0.110% * 1.0125% (0.31 0.02 0.02) = 0.001% HN PHE 34 - HB3 GLU- 75 15.14 +/- 0.29 0.011% * 1.3073% (0.40 0.02 0.02) = 0.000% HN THR 95 - HB3 GLU- 75 16.15 +/- 0.47 0.007% * 1.2533% (0.38 0.02 0.02) = 0.000% HN SER 69 - HB VAL 62 14.37 +/- 0.95 0.017% * 0.4410% (0.13 0.02 0.02) = 0.000% HN PHE 34 - HB VAL 62 17.19 +/- 1.12 0.006% * 0.6073% (0.19 0.02 0.02) = 0.000% HN THR 95 - HB VAL 62 20.16 +/- 1.10 0.002% * 0.5822% (0.18 0.02 0.02) = 0.000% HN SER 69 - HB3 GLU- 64 16.58 +/- 0.29 0.006% * 0.1599% (0.05 0.02 0.02) = 0.000% HN PHE 34 - HB3 GLU- 64 21.23 +/- 0.46 0.001% * 0.2203% (0.07 0.02 0.02) = 0.000% HN THR 95 - HB3 GLU- 64 22.85 +/- 0.56 0.001% * 0.2112% (0.06 0.02 0.02) = 0.000% Distance limit 4.78 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 = 0.64, support = 3.72, residual support = 28.2: * O HN VAL 80 - HB VAL 80 3.26 +/- 0.39 97.246% * 97.5380% (0.64 3.72 28.19) = 99.982% kept HN THR 39 - HB VAL 80 6.24 +/- 0.38 2.177% * 0.5567% (0.68 0.02 0.02) = 0.013% HN LYS+ 20 - HB VAL 80 8.03 +/- 0.43 0.561% * 0.7945% (0.97 0.02 0.02) = 0.005% HN VAL 73 - HB VAL 80 14.45 +/- 0.69 0.014% * 0.3945% (0.48 0.02 0.02) = 0.000% HN VAL 73 - HB3 PRO 112 37.15 +/- 7.69 0.001% * 0.1245% (0.15 0.02 0.02) = 0.000% HN LYS+ 20 - HB3 PRO 112 38.06 +/- 5.98 0.000% * 0.2507% (0.31 0.02 0.02) = 0.000% HN THR 39 - HB3 PRO 112 37.30 +/- 5.51 0.000% * 0.1757% (0.21 0.02 0.02) = 0.000% HN VAL 80 - HB3 PRO 112 39.38 +/- 5.70 0.000% * 0.1654% (0.20 0.02 0.02) = 0.000% Distance limit 4.74 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 = 0.717, support = 5.26, residual support = 49.8: * O T HA PRO 104 - HB3 PRO 104 2.30 +/- 0.00 99.970% * 94.8400% (0.72 5.26 49.75) = 100.000% kept HA ASN 57 - HB3 PRO 104 12.90 +/- 3.30 0.012% * 0.4306% (0.86 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 PRO 104 12.74 +/- 1.47 0.005% * 0.3011% (0.60 0.02 0.02) = 0.000% HB THR 61 - HB3 PRO 104 15.00 +/- 1.22 0.002% * 0.1693% (0.34 0.02 0.02) = 0.000% HB THR 61 - HB3 GLU- 75 12.67 +/- 0.73 0.004% * 0.0350% (0.07 0.02 0.02) = 0.000% HA ALA 37 - HB3 GLU- 75 14.38 +/- 0.18 0.002% * 0.0744% (0.15 0.02 0.02) = 0.000% T HA THR 95 - HB3 GLU- 75 14.88 +/- 0.40 0.001% * 0.0856% (0.17 0.02 0.02) = 0.000% HA TRP 51 - HB3 PRO 104 18.55 +/- 1.59 0.000% * 0.2810% (0.56 0.02 0.02) = 0.000% T HA PRO 112 - HB3 PRO 104 21.75 +/- 3.17 0.000% * 0.2611% (0.52 0.02 0.02) = 0.000% HA SER 27 - HB3 PRO 104 21.87 +/- 1.85 0.000% * 0.3793% (0.75 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 GLU- 75 16.02 +/- 0.46 0.001% * 0.0622% (0.12 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 PRO 104 19.65 +/- 2.14 0.000% * 0.1238% (0.25 0.02 0.02) = 0.000% HA TRP 51 - HB3 GLU- 75 16.73 +/- 0.44 0.001% * 0.0580% (0.12 0.02 0.02) = 0.000% T HA PRO 104 - HB3 GLU- 75 18.93 +/- 0.80 0.000% * 0.0744% (0.15 0.02 0.02) = 0.000% HA PRO 116 - HB3 PRO 104 30.43 +/- 6.59 0.000% * 0.2225% (0.44 0.02 0.02) = 0.000% HA ASN 57 - HB3 GLU- 75 20.37 +/- 0.94 0.000% * 0.0889% (0.18 0.02 0.02) = 0.000% HA SER 27 - HB3 GLU- 75 20.72 +/- 0.59 0.000% * 0.0783% (0.16 0.02 0.02) = 0.000% T HA THR 95 - HB3 PRO 104 28.23 +/- 0.61 0.000% * 0.4146% (0.82 0.02 0.02) = 0.000% HA PRO 86 - HB3 GLU- 75 20.01 +/- 0.40 0.000% * 0.0385% (0.08 0.02 0.02) = 0.000% HA SER 88 - HB3 GLU- 75 24.18 +/- 1.27 0.000% * 0.1016% (0.20 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 GLU- 75 20.48 +/- 0.95 0.000% * 0.0256% (0.05 0.02 0.02) = 0.000% HA ALA 37 - HB3 PRO 104 32.46 +/- 1.18 0.000% * 0.3604% (0.72 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 75 26.05 +/- 0.42 0.000% * 0.0969% (0.19 0.02 0.02) = 0.000% HA SER 88 - HB3 PRO 104 39.00 +/- 1.67 0.000% * 0.4920% (0.98 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 104 39.92 +/- 0.82 0.000% * 0.4695% (0.93 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 PRO 104 34.46 +/- 2.14 0.000% * 0.1238% (0.25 0.02 0.02) = 0.000% HA PRO 86 - HB3 PRO 104 36.68 +/- 0.92 0.000% * 0.1863% (0.37 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 GLU- 75 27.03 +/- 0.95 0.000% * 0.0256% (0.05 0.02 0.02) = 0.000% T HA PRO 112 - HB3 GLU- 75 34.69 +/- 4.98 0.000% * 0.0539% (0.11 0.02 0.02) = 0.000% HA PRO 116 - HB3 GLU- 75 42.35 +/- 9.16 0.000% * 0.0459% (0.09 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.718, support = 4.27, residual support = 49.8: * O T HA PRO 104 - HB2 PRO 104 2.73 +/- 0.00 92.359% * 93.6311% (0.72 4.27 49.75) = 99.996% kept T HA LYS+ 60 - HB2 PRO 59 4.36 +/- 0.21 5.816% * 0.0472% (0.08 0.02 6.94) = 0.003% HA PRO 86 - HB3 ARG+ 84 6.40 +/- 0.65 0.768% * 0.0408% (0.07 0.02 0.02) = 0.000% HA THR 95 - HB3 ARG+ 84 8.17 +/- 0.67 0.149% * 0.0817% (0.13 0.02 0.02) = 0.000% HA ASN 57 - HB2 PRO 59 8.30 +/- 0.85 0.147% * 0.0828% (0.14 0.02 0.02) = 0.000% HA ASN 57 - HB2 PRO 104 13.39 +/- 3.21 0.019% * 0.5052% (0.83 0.02 0.02) = 0.000% HB THR 61 - HB2 PRO 59 6.97 +/- 0.27 0.347% * 0.0249% (0.04 0.02 0.02) = 0.000% HA SER 88 - HB3 ARG+ 84 9.94 +/- 1.13 0.051% * 0.0879% (0.14 0.02 0.02) = 0.000% T HA TRP 51 - HB2 PRO 59 8.76 +/- 0.51 0.093% * 0.0437% (0.07 0.02 2.13) = 0.000% T HA LYS+ 60 - HB2 PRO 104 12.90 +/- 1.46 0.011% * 0.2880% (0.47 0.02 0.02) = 0.000% T HA PRO 104 - HB2 PRO 59 10.75 +/- 1.49 0.035% * 0.0718% (0.12 0.02 0.02) = 0.000% HA ALA 37 - HB3 ARG+ 84 10.21 +/- 0.83 0.038% * 0.0589% (0.10 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 59 8.22 +/- 0.36 0.130% * 0.0138% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HB3 ARG+ 84 13.33 +/- 1.20 0.009% * 0.0817% (0.13 0.02 0.02) = 0.000% HB THR 61 - HB2 PRO 104 15.04 +/- 1.37 0.004% * 0.1522% (0.25 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 104 15.18 +/- 1.14 0.004% * 0.0844% (0.14 0.02 0.02) = 0.000% T HA PRO 112 - HB2 PRO 104 20.97 +/- 2.98 0.001% * 0.3320% (0.54 0.02 0.02) = 0.000% T HA TRP 51 - HB2 PRO 104 19.28 +/- 1.49 0.001% * 0.2664% (0.44 0.02 0.02) = 0.000% HA SER 27 - HB2 PRO 59 16.00 +/- 0.69 0.002% * 0.0616% (0.10 0.02 0.02) = 0.000% HA SER 27 - HB2 PRO 104 22.88 +/- 1.81 0.000% * 0.3760% (0.62 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 PRO 59 15.04 +/- 2.23 0.006% * 0.0177% (0.03 0.02 0.02) = 0.000% HA TRP 51 - HB3 ARG+ 84 16.98 +/- 0.77 0.002% * 0.0443% (0.07 0.02 0.02) = 0.000% HA PRO 116 - HB2 PRO 104 29.92 +/- 6.31 0.000% * 0.2880% (0.47 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 PRO 104 20.74 +/- 2.22 0.001% * 0.1083% (0.18 0.02 0.02) = 0.000% HA SER 27 - HB3 ARG+ 84 18.43 +/- 0.58 0.001% * 0.0626% (0.10 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 ARG+ 84 17.06 +/- 1.63 0.002% * 0.0281% (0.05 0.02 0.02) = 0.000% T HA THR 95 - HB2 PRO 59 20.32 +/- 0.45 0.001% * 0.0804% (0.13 0.02 0.02) = 0.000% T HA THR 95 - HB2 PRO 104 29.18 +/- 0.75 0.000% * 0.4909% (0.80 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 59 21.72 +/- 0.41 0.000% * 0.0580% (0.09 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ARG+ 84 17.27 +/- 0.90 0.002% * 0.0141% (0.02 0.02 0.02) = 0.000% HA ASN 57 - HB3 ARG+ 84 24.86 +/- 1.93 0.000% * 0.0841% (0.14 0.02 0.02) = 0.000% T HA PRO 112 - HB2 PRO 59 25.08 +/- 4.03 0.000% * 0.0544% (0.09 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 ARG+ 84 23.29 +/- 0.89 0.000% * 0.0479% (0.08 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 104 32.92 +/- 1.32 0.000% * 0.3541% (0.58 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 ARG+ 84 20.25 +/- 1.01 0.001% * 0.0180% (0.03 0.02 0.02) = 0.000% HB THR 61 - HB3 ARG+ 84 22.16 +/- 1.10 0.000% * 0.0253% (0.04 0.02 0.02) = 0.000% HA SER 88 - HB2 PRO 59 28.66 +/- 1.72 0.000% * 0.0866% (0.14 0.02 0.02) = 0.000% HA SER 88 - HB2 PRO 104 39.81 +/- 1.54 0.000% * 0.5282% (0.86 0.02 0.02) = 0.000% HA PRO 86 - HB2 PRO 59 26.41 +/- 0.80 0.000% * 0.0402% (0.07 0.02 0.02) = 0.000% HA PRO 104 - HB3 ARG+ 84 29.26 +/- 1.24 0.000% * 0.0729% (0.12 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 104 40.86 +/- 0.80 0.000% * 0.4909% (0.80 0.02 0.02) = 0.000% HA HIS+ 14 - HB2 PRO 104 35.44 +/- 2.00 0.000% * 0.1689% (0.28 0.02 0.02) = 0.000% HA HIS+ 14 - HB2 PRO 59 26.15 +/- 1.25 0.000% * 0.0277% (0.05 0.02 0.02) = 0.000% HA PRO 86 - HB2 PRO 104 37.44 +/- 0.95 0.000% * 0.2454% (0.40 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 59 31.12 +/- 0.65 0.000% * 0.0804% (0.13 0.02 0.02) = 0.000% HA PRO 116 - HB2 PRO 59 32.99 +/- 6.38 0.000% * 0.0472% (0.08 0.02 0.02) = 0.000% HA PRO 112 - HB3 ARG+ 84 41.83 +/- 5.30 0.000% * 0.0553% (0.09 0.02 0.02) = 0.000% HA PRO 116 - HB3 ARG+ 84 48.06 +/- 8.48 0.000% * 0.0479% (0.08 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.247, support = 4.3, residual support = 22.7: O T HD2 PRO 86 - HB3 PRO 86 3.89 +/- 0.12 36.928% * 86.3745% (0.25 4.31 22.73) = 99.694% kept O T HD2 PRO 116 - HB3 PRO 116 3.63 +/- 0.20 55.740% * 0.1009% (0.06 0.02 7.68) = 0.176% HB2 SER 85 - HB3 PRO 86 6.58 +/- 0.33 1.621% * 1.5762% (0.97 0.02 0.02) = 0.080% HA LYS+ 117 - HB3 PRO 116 5.63 +/- 0.23 4.102% * 0.1719% (0.11 0.02 2.41) = 0.022% HB3 SER 88 - HB3 PRO 86 8.94 +/- 1.04 0.321% * 1.5938% (0.99 0.02 0.02) = 0.016% HA2 GLY 114 - HB3 PRO 116 7.29 +/- 0.73 1.045% * 0.3154% (0.20 0.02 0.02) = 0.010% T HD3 PRO 35 - HB3 PRO 86 11.53 +/- 1.18 0.074% * 0.6035% (0.37 0.02 0.02) = 0.001% HA GLU- 45 - HB2 GLU- 64 9.78 +/- 0.59 0.158% * 0.0691% (0.04 0.02 0.02) = 0.000% HB3 SER 77 - HB3 PRO 86 18.45 +/- 1.09 0.004% * 1.5519% (0.96 0.02 0.02) = 0.000% HA GLU- 45 - HB3 PRO 86 23.82 +/- 1.21 0.001% * 1.2289% (0.76 0.02 0.02) = 0.000% HB3 SER 27 - HB3 PRO 86 24.84 +/- 0.89 0.001% * 1.2876% (0.80 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 64 18.89 +/- 1.62 0.003% * 0.0724% (0.04 0.02 0.02) = 0.000% HB3 SER 77 - HB2 GLU- 64 22.47 +/- 0.66 0.001% * 0.0872% (0.05 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 64 28.65 +/- 4.40 0.001% * 0.0872% (0.05 0.02 0.02) = 0.000% HB3 SER 77 - HB3 PRO 116 50.37 +/-11.08 0.000% * 0.3154% (0.20 0.02 0.02) = 0.000% HB3 SER 27 - HB3 PRO 116 38.21 +/- 8.37 0.000% * 0.2617% (0.16 0.02 0.02) = 0.000% HA GLU- 45 - HB3 PRO 116 36.58 +/- 6.95 0.000% * 0.2498% (0.15 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 GLU- 64 23.85 +/- 0.68 0.001% * 0.0339% (0.02 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 64 29.25 +/- 0.90 0.000% * 0.0886% (0.05 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 PRO 86 51.96 +/- 6.65 0.000% * 1.5519% (0.96 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 64 34.45 +/- 7.64 0.000% * 0.0476% (0.03 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 GLU- 64 31.02 +/- 5.75 0.000% * 0.0279% (0.02 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 64 34.75 +/- 1.87 0.000% * 0.0896% (0.06 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 PRO 86 56.37 +/- 9.76 0.000% * 0.8460% (0.52 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 PRO 86 53.78 +/- 7.97 0.000% * 0.4963% (0.31 0.02 0.02) = 0.000% HB2 SER 85 - HB3 PRO 116 52.08 +/- 9.02 0.000% * 0.3203% (0.20 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 64 30.29 +/- 0.70 0.000% * 0.0225% (0.01 0.02 0.02) = 0.000% T HD3 PRO 35 - HB3 PRO 116 46.58 +/- 7.85 0.000% * 0.1227% (0.08 0.02 0.02) = 0.000% HB3 SER 88 - HB3 PRO 116 55.53 +/- 8.82 0.000% * 0.3239% (0.20 0.02 0.02) = 0.000% T HD2 PRO 86 - HB3 PRO 116 54.02 +/- 9.17 0.000% * 0.0815% (0.05 0.02 0.02) = 0.000% Reference assignment not found: HD3 PRO 86 - HB3 PRO 86 Distance limit 4.60 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 = 0.191, support = 3.73, residual support = 22.7: O HD2 PRO 86 - HB2 PRO 86 3.99 +/- 0.09 39.123% * 80.5540% (0.19 3.74 22.73) = 99.744% kept HB2 SER 85 - HB2 PRO 86 6.60 +/- 0.34 1.981% * 1.8696% (0.83 0.02 0.02) = 0.117% HA LYS+ 117 - HB2 PRO 116 4.42 +/- 0.38 22.848% * 0.0864% (0.04 0.02 2.41) = 0.062% * O HD2 PRO 116 - HB2 PRO 116 4.07 +/- 0.11 34.619% * 0.0424% (0.02 0.02 7.68) = 0.046% HB3 SER 88 - HB2 PRO 86 9.24 +/- 0.81 0.299% * 1.8989% (0.84 0.02 0.02) = 0.018% HB3 SER 77 - HB2 GLU- 75 8.95 +/- 0.33 0.315% * 0.4841% (0.21 0.02 0.02) = 0.005% HA2 GLY 114 - HB2 PRO 116 8.43 +/- 0.59 0.471% * 0.1443% (0.06 0.02 0.02) = 0.002% HD3 PRO 35 - HB2 PRO 86 11.15 +/- 0.98 0.092% * 0.6608% (0.29 0.02 0.02) = 0.002% HB3 SER 77 - HB VAL 73 10.60 +/- 1.05 0.139% * 0.3307% (0.15 0.02 0.02) = 0.001% HA GLU- 45 - HB2 GLU- 75 11.47 +/- 0.48 0.071% * 0.3716% (0.16 0.02 0.02) = 0.001% HB3 SER 77 - HB2 PRO 86 18.03 +/- 1.32 0.005% * 1.8326% (0.81 0.02 0.02) = 0.000% HA GLU- 45 - HB VAL 73 15.25 +/- 1.09 0.014% * 0.2539% (0.11 0.02 0.02) = 0.000% HA GLU- 45 - HB2 PRO 86 23.34 +/- 0.92 0.001% * 1.4067% (0.62 0.02 0.02) = 0.000% HB3 SER 27 - HB2 PRO 86 24.62 +/- 0.85 0.001% * 1.4805% (0.66 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 GLU- 75 18.09 +/- 0.57 0.005% * 0.1746% (0.08 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 75 21.58 +/- 0.49 0.002% * 0.4939% (0.22 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 75 21.54 +/- 1.30 0.002% * 0.3911% (0.17 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 73 20.75 +/- 1.31 0.002% * 0.2672% (0.12 0.02 0.02) = 0.000% HB2 SER 85 - HB VAL 73 22.54 +/- 0.58 0.001% * 0.3374% (0.15 0.02 0.02) = 0.000% HA LYS+ 117 - HB VAL 73 44.86 +/-11.80 0.001% * 0.1979% (0.09 0.02 0.02) = 0.000% HA2 GLY 114 - HB VAL 73 39.55 +/- 7.77 0.001% * 0.3307% (0.15 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 75 21.15 +/- 0.49 0.002% * 0.1139% (0.05 0.02 0.02) = 0.000% HD3 PRO 35 - HB VAL 73 21.67 +/- 0.75 0.002% * 0.1193% (0.05 0.02 0.02) = 0.000% HD2 PRO 116 - HB VAL 73 41.75 +/- 9.71 0.002% * 0.0972% (0.04 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 75 27.83 +/- 1.23 0.000% * 0.5016% (0.22 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 75 44.26 +/-10.75 0.000% * 0.2897% (0.13 0.02 0.02) = 0.000% HD2 PRO 86 - HB VAL 73 22.27 +/- 0.57 0.001% * 0.0778% (0.03 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 75 39.02 +/- 6.76 0.000% * 0.4841% (0.21 0.02 0.02) = 0.000% HB3 SER 88 - HB VAL 73 29.41 +/- 1.34 0.000% * 0.3427% (0.15 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 GLU- 75 41.25 +/- 8.58 0.000% * 0.1423% (0.06 0.02 0.02) = 0.000% HB3 SER 77 - HB2 PRO 116 50.89 +/-11.54 0.000% * 0.1443% (0.06 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 PRO 86 51.63 +/- 7.03 0.000% * 1.8326% (0.81 0.02 0.02) = 0.000% HB3 SER 27 - HB2 PRO 116 38.85 +/- 8.98 0.000% * 0.1166% (0.05 0.02 0.02) = 0.000% HA GLU- 45 - HB2 PRO 116 37.18 +/- 7.26 0.000% * 0.1108% (0.05 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 PRO 86 56.05 +/-10.33 0.000% * 1.0968% (0.49 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 PRO 86 53.46 +/- 8.42 0.000% * 0.5386% (0.24 0.02 0.02) = 0.000% HB2 SER 85 - HB2 PRO 116 52.59 +/- 9.55 0.000% * 0.1472% (0.07 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 PRO 116 47.08 +/- 8.24 0.000% * 0.0520% (0.02 0.02 0.02) = 0.000% HB3 SER 88 - HB2 PRO 116 56.00 +/- 9.33 0.000% * 0.1495% (0.07 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 PRO 116 54.53 +/- 9.68 0.000% * 0.0340% (0.02 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.54 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 = 49.8: * O HD3 PRO 104 - HB3 PRO 104 3.56 +/- 0.11 99.657% * 99.6525% (0.66 5.07 49.75) = 100.000% kept HA LEU 43 - HB3 GLU- 75 9.25 +/- 0.29 0.333% * 0.0469% (0.08 0.02 0.02) = 0.000% HD3 PRO 104 - HB3 GLU- 75 18.01 +/- 1.59 0.008% * 0.0859% (0.14 0.02 0.02) = 0.000% HA LEU 43 - HB3 PRO 104 22.04 +/- 0.80 0.002% * 0.2147% (0.36 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 2071 (3.62, 1.85, 32.26 ppm): 3 chemical-shift based assignments, quality = 0.786, support = 0.0181, residual support = 0.0181: HD2 PRO 112 - HB2 PRO 104 19.83 +/- 3.11 69.717% * 72.1251% (0.87 0.02 0.02) = 90.591% kept HD2 PRO 112 - HB2 PRO 59 23.75 +/- 3.82 29.179% * 17.5070% (0.21 0.02 0.02) = 9.203% HD2 PRO 112 - HB3 ARG+ 84 40.71 +/- 4.51 1.105% * 10.3679% (0.12 0.02 0.02) = 0.206% Distance limit 5.21 A violated in 20 structures by 14.62 A, eliminated. Peak unassigned. Peak 2072 (3.44, 2.06, 32.18 ppm): 18 chemical-shift based assignments, quality = 0.287, support = 2.31, residual support = 50.5: * O T HA VAL 62 - HB VAL 62 2.48 +/- 0.31 97.055% * 91.4089% (0.29 2.31 50.49) = 99.980% kept T HA VAL 40 - HB3 GLU- 75 5.34 +/- 0.16 1.268% * 1.1164% (0.41 0.02 33.19) = 0.016% HA VAL 62 - HB3 GLU- 64 5.41 +/- 0.36 1.241% * 0.1077% (0.04 0.02 5.22) = 0.002% T HA VAL 62 - HB3 GLU- 75 8.33 +/- 0.48 0.090% * 1.3819% (0.50 0.02 0.02) = 0.001% HA VAL 80 - HB3 GLU- 75 9.57 +/- 0.44 0.039% * 1.0655% (0.39 0.02 0.02) = 0.000% HA ILE 48 - HB VAL 62 8.98 +/- 0.71 0.048% * 0.6100% (0.22 0.02 13.05) = 0.000% T HA VAL 40 - HB VAL 62 9.06 +/- 1.05 0.043% * 0.6392% (0.23 0.02 0.02) = 0.000% HA ILE 48 - HB3 GLU- 64 7.39 +/- 0.54 0.199% * 0.0830% (0.03 0.02 0.02) = 0.000% HA ILE 48 - HB3 GLU- 75 13.64 +/- 0.43 0.004% * 1.0655% (0.39 0.02 0.02) = 0.000% HA1 GLY 71 - HB3 GLU- 75 13.32 +/- 0.22 0.005% * 0.4303% (0.16 0.02 0.02) = 0.000% HA VAL 80 - HB VAL 62 14.41 +/- 1.10 0.003% * 0.6100% (0.22 0.02 0.02) = 0.000% HA VAL 40 - HB3 GLU- 64 14.28 +/- 0.43 0.003% * 0.0870% (0.03 0.02 0.02) = 0.000% HA1 GLY 71 - HB VAL 62 18.35 +/- 0.87 0.001% * 0.2464% (0.09 0.02 0.02) = 0.000% HD3 PRO 31 - HB3 GLU- 75 22.58 +/- 0.44 0.000% * 0.6251% (0.23 0.02 0.02) = 0.000% HD3 PRO 31 - HB VAL 62 21.95 +/- 0.99 0.000% * 0.3579% (0.13 0.02 0.02) = 0.000% HA VAL 80 - HB3 GLU- 64 19.27 +/- 0.45 0.001% * 0.0830% (0.03 0.02 0.02) = 0.000% HA1 GLY 71 - HB3 GLU- 64 18.92 +/- 0.46 0.001% * 0.0335% (0.01 0.02 0.02) = 0.000% HD3 PRO 31 - HB3 GLU- 64 22.75 +/- 0.57 0.000% * 0.0487% (0.02 0.02 0.02) = 0.000% Distance limit 4.75 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) 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 = 0.78, support = 3.97, residual support = 49.7: * O T HB3 PRO 104 - HB2 PRO 104 1.75 +/- 0.00 92.230% * 96.4243% (0.78 3.97 49.75) = 99.979% kept O HG2 PRO 104 - HB2 PRO 104 2.70 +/- 0.20 7.745% * 0.2366% (0.38 0.02 49.75) = 0.021% HG2 GLN 102 - HB2 PRO 104 10.22 +/- 1.43 0.005% * 0.4486% (0.72 0.02 0.02) = 0.000% HB VAL 99 - HB2 PRO 59 8.50 +/- 0.57 0.008% * 0.0913% (0.15 0.02 0.02) = 0.000% HB2 ASP- 82 - HB3 ARG+ 84 8.58 +/- 0.44 0.007% * 0.0636% (0.10 0.02 0.02) = 0.000% HG2 GLN 102 - HB2 PRO 59 10.93 +/- 1.26 0.003% * 0.0845% (0.14 0.02 0.02) = 0.000% T HB3 PRO 104 - HB2 PRO 59 12.24 +/- 1.18 0.001% * 0.0915% (0.15 0.02 0.02) = 0.000% HB VAL 99 - HB2 PRO 104 16.56 +/- 0.92 0.000% * 0.4849% (0.78 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 PRO 59 12.83 +/- 1.40 0.001% * 0.0446% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 104 20.98 +/- 3.69 0.000% * 0.4767% (0.77 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB2 PRO 59 12.83 +/- 0.40 0.001% * 0.0291% (0.05 0.02 0.02) = 0.000% HB VAL 99 - HB3 ARG+ 84 16.33 +/- 0.79 0.000% * 0.0671% (0.11 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB3 ARG+ 84 14.37 +/- 0.87 0.000% * 0.0214% (0.03 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB2 PRO 104 20.78 +/- 1.59 0.000% * 0.1547% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 59 24.81 +/- 4.40 0.000% * 0.0898% (0.14 0.02 0.02) = 0.000% HB2 ASP- 82 - HB2 PRO 59 22.85 +/- 0.82 0.000% * 0.0866% (0.14 0.02 0.02) = 0.000% HB2 ASP- 82 - HB2 PRO 104 31.88 +/- 1.89 0.000% * 0.4597% (0.74 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ARG+ 84 24.11 +/- 1.52 0.000% * 0.0620% (0.10 0.02 0.02) = 0.000% HG2 MET 126 - HB2 PRO 104 53.09 +/-12.67 0.000% * 0.3144% (0.50 0.02 0.02) = 0.000% T HB3 PRO 104 - HB3 ARG+ 84 30.48 +/- 1.02 0.000% * 0.0672% (0.11 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ARG+ 84 30.53 +/- 1.54 0.000% * 0.0327% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ARG+ 84 41.50 +/- 5.44 0.000% * 0.0659% (0.11 0.02 0.02) = 0.000% HG2 MET 126 - HB2 PRO 59 55.50 +/-12.76 0.000% * 0.0592% (0.10 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ARG+ 84 67.51 +/-17.30 0.000% * 0.0435% (0.07 0.02 0.02) = 0.000% Distance limit 3.17 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) Peak 2098 (1.85, 2.18, 32.17 ppm): 22 chemical-shift based assignments, quality = 0.971, support = 3.97, residual support = 49.8: * O HB2 PRO 104 - HB3 PRO 104 1.75 +/- 0.00 99.984% * 96.1744% (0.97 3.97 49.75) = 100.000% kept HB3 LYS+ 60 - HB3 PRO 104 11.56 +/- 1.75 0.002% * 0.4720% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB3 GLU- 75 8.82 +/- 0.37 0.006% * 0.0729% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB3 PRO 104 12.28 +/- 0.96 0.001% * 0.3359% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 72 - HB3 GLU- 75 9.78 +/- 0.29 0.003% * 0.1040% (0.21 0.02 0.02) = 0.000% HD2 PRO 59 - HB3 PRO 104 13.64 +/- 1.65 0.001% * 0.4626% (0.93 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 PRO 104 12.24 +/- 1.18 0.001% * 0.1668% (0.33 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 GLU- 75 12.83 +/- 0.40 0.001% * 0.0362% (0.07 0.02 0.02) = 0.000% HD2 PRO 59 - HB3 GLU- 75 15.52 +/- 0.56 0.000% * 0.1004% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 PRO 104 18.42 +/- 1.90 0.000% * 0.2193% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 GLU- 75 15.96 +/- 1.07 0.000% * 0.1024% (0.21 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 GLU- 75 14.37 +/- 0.87 0.000% * 0.0516% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 72 - HB3 PRO 104 23.76 +/- 1.56 0.000% * 0.4794% (0.96 0.02 0.02) = 0.000% HB VAL 94 - HB3 GLU- 75 19.38 +/- 0.51 0.000% * 0.1024% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 104 21.77 +/- 3.83 0.000% * 0.0893% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLU- 75 17.67 +/- 0.62 0.000% * 0.0476% (0.10 0.02 0.02) = 0.000% HB2 PRO 104 - HB3 GLU- 75 20.78 +/- 1.59 0.000% * 0.1052% (0.21 0.02 0.02) = 0.000% HB VAL 94 - HB3 PRO 104 30.61 +/- 0.80 0.000% * 0.4720% (0.95 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 PRO 104 30.48 +/- 1.02 0.000% * 0.2380% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 PRO 104 38.70 +/- 9.96 0.000% * 0.1219% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 GLU- 75 49.48 +/-13.81 0.000% * 0.0265% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 75 34.29 +/- 5.60 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.917, support = 2.48, residual support = 28.1: * O QG2 VAL 80 - HB VAL 80 2.10 +/- 0.01 50.656% * 93.0835% (0.92 2.48 28.19) = 99.835% kept O QG1 VAL 80 - HB VAL 80 2.12 +/- 0.01 48.528% * 0.1539% (0.19 0.02 28.19) = 0.158% QG2 VAL 40 - HB VAL 80 4.53 +/- 0.61 0.752% * 0.3784% (0.46 0.02 0.02) = 0.006% QD1 LEU 67 - HB VAL 80 7.64 +/- 0.62 0.025% * 0.5030% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 PRO 112 8.52 +/- 1.13 0.019% * 0.1934% (0.24 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 80 9.34 +/- 0.36 0.007% * 0.4090% (0.50 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 80 10.40 +/- 0.54 0.004% * 0.4402% (0.54 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 80 11.76 +/- 0.59 0.002% * 0.3784% (0.46 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 80 13.62 +/- 0.71 0.001% * 0.6494% (0.80 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 80 11.63 +/- 0.67 0.002% * 0.1539% (0.19 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 PRO 112 14.88 +/- 3.07 0.001% * 0.1221% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 PRO 112 16.19 +/- 3.58 0.001% * 0.1050% (0.13 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 80 12.46 +/- 0.64 0.001% * 0.1052% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 PRO 112 16.49 +/- 1.96 0.000% * 0.1566% (0.19 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 80 20.84 +/- 1.54 0.000% * 0.3784% (0.46 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 80 22.52 +/- 1.64 0.000% * 0.4402% (0.54 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 PRO 112 23.88 +/- 4.11 0.000% * 0.1221% (0.15 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 PRO 112 33.42 +/- 6.61 0.000% * 0.1801% (0.22 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 PRO 112 28.98 +/- 6.22 0.000% * 0.0292% (0.04 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 PRO 112 27.32 +/- 4.57 0.000% * 0.1395% (0.17 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 PRO 112 24.26 +/- 4.30 0.000% * 0.0427% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 80 36.97 +/- 3.95 0.000% * 0.6973% (0.85 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 PRO 112 32.81 +/- 4.61 0.000% * 0.2081% (0.25 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 PRO 112 31.21 +/- 4.88 0.000% * 0.1050% (0.13 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 PRO 112 31.02 +/- 4.92 0.000% * 0.1134% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 80 48.02 +/- 9.65 0.000% * 0.5646% (0.69 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 PRO 112 31.88 +/- 4.78 0.000% * 0.0427% (0.05 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 PRO 112 41.42 +/- 5.18 0.000% * 0.1050% (0.13 0.02 0.02) = 0.000% Distance limit 4.05 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 = 3.3, residual support = 40.6: * O HN VAL 73 - HB VAL 73 3.04 +/- 0.63 99.122% * 96.4551% (0.65 3.30 40.55) = 99.997% kept HN VAL 73 - HB2 GLU- 75 7.93 +/- 0.47 0.514% * 0.2866% (0.32 0.02 0.02) = 0.002% HN VAL 80 - HB2 GLU- 75 9.60 +/- 0.54 0.181% * 0.3485% (0.39 0.02 0.02) = 0.001% HN THR 39 - HB2 GLU- 75 10.35 +/- 0.49 0.114% * 0.3619% (0.40 0.02 0.02) = 0.000% HN VAL 80 - HB VAL 73 12.91 +/- 0.89 0.033% * 0.7105% (0.79 0.02 0.02) = 0.000% HN THR 39 - HB VAL 73 15.08 +/- 0.75 0.013% * 0.7378% (0.82 0.02 0.02) = 0.000% HN LYS+ 20 - HB VAL 73 15.17 +/- 0.65 0.012% * 0.7378% (0.82 0.02 0.02) = 0.000% HN LYS+ 20 - HB2 GLU- 75 15.25 +/- 0.37 0.010% * 0.3619% (0.40 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.217, support = 4.75, residual support = 124.8: O HA PRO 52 - HB2 PRO 52 2.30 +/- 0.00 88.863% * 87.1235% (0.22 4.75 124.92) = 99.917% kept HA ILE 29 - HB2 PRO 52 3.51 +/- 0.56 10.131% * 0.5928% (0.35 0.02 25.71) = 0.078% HA ASP- 36 - HB VAL 80 5.66 +/- 0.40 0.456% * 0.6053% (0.36 0.02 0.02) = 0.004% HA ARG+ 84 - HB VAL 80 5.68 +/- 0.59 0.481% * 0.2292% (0.14 0.02 0.75) = 0.001% HA GLU- 56 - HB2 PRO 52 9.49 +/- 1.49 0.027% * 0.1934% (0.11 0.02 0.02) = 0.000% HA SER 85 - HB VAL 80 9.46 +/- 0.61 0.020% * 0.2292% (0.14 0.02 0.02) = 0.000% HA VAL 94 - HB VAL 80 10.39 +/- 0.52 0.011% * 0.2511% (0.15 0.02 0.02) = 0.000% HA ILE 29 - HB VAL 80 13.16 +/- 0.40 0.003% * 0.3704% (0.22 0.02 0.02) = 0.000% HA ALA 93 - HB VAL 80 13.66 +/- 0.57 0.002% * 0.2511% (0.15 0.02 0.02) = 0.000% HA VAL 94 - HB2 PRO 52 16.09 +/- 0.89 0.001% * 0.4018% (0.24 0.02 0.02) = 0.000% HA LEU 90 - HB VAL 80 16.54 +/- 0.90 0.001% * 0.4195% (0.25 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 PRO 52 16.60 +/- 1.02 0.001% * 0.3668% (0.22 0.02 0.02) = 0.000% HA THR 106 - HB3 PRO 112 17.62 +/- 3.16 0.002% * 0.1006% (0.06 0.02 0.02) = 0.000% HA ASP- 36 - HB2 PRO 52 21.12 +/- 0.52 0.000% * 0.9688% (0.57 0.02 0.02) = 0.000% HA LEU 90 - HB2 PRO 52 20.38 +/- 1.22 0.000% * 0.6714% (0.40 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 80 17.27 +/- 0.62 0.001% * 0.2292% (0.14 0.02 0.02) = 0.000% HA ALA 93 - HB2 PRO 52 19.93 +/- 0.89 0.000% * 0.4018% (0.24 0.02 0.02) = 0.000% HA SER 85 - HB2 PRO 52 19.96 +/- 1.13 0.000% * 0.3668% (0.22 0.02 0.02) = 0.000% HA THR 106 - HB2 PRO 52 24.94 +/- 2.57 0.000% * 0.9246% (0.55 0.02 0.02) = 0.000% HA GLU- 56 - HB VAL 80 22.43 +/- 1.96 0.000% * 0.1209% (0.07 0.02 0.02) = 0.000% HA THR 106 - HB VAL 80 30.10 +/- 1.50 0.000% * 0.5777% (0.34 0.02 0.02) = 0.000% HA CYS 121 - HB3 PRO 112 24.31 +/- 1.88 0.000% * 0.1027% (0.06 0.02 0.02) = 0.000% HA GLU- 56 - HB3 PRO 112 24.46 +/- 6.46 0.000% * 0.0211% (0.01 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 PRO 112 24.91 +/- 2.41 0.000% * 0.0923% (0.05 0.02 0.02) = 0.000% HA CYS 121 - HB2 PRO 52 45.66 +/-10.49 0.000% * 0.9433% (0.56 0.02 0.02) = 0.000% HA VAL 122 - HB2 PRO 52 47.36 +/-11.84 0.000% * 0.5928% (0.35 0.02 0.02) = 0.000% HB3 CYS 121 - HB2 PRO 52 45.78 +/-10.19 0.000% * 0.8478% (0.50 0.02 0.02) = 0.000% * HA VAL 122 - HB3 PRO 112 26.59 +/- 2.70 0.000% * 0.0645% (0.04 0.02 0.02) = 0.000% HA PRO 52 - HB3 PRO 112 30.32 +/- 6.40 0.000% * 0.0399% (0.02 0.02 0.02) = 0.000% HA ILE 29 - HB3 PRO 112 33.23 +/- 5.89 0.000% * 0.0645% (0.04 0.02 0.02) = 0.000% HA CYS 121 - HB VAL 80 53.55 +/-11.68 0.000% * 0.5893% (0.35 0.02 0.02) = 0.000% HB3 CYS 121 - HB VAL 80 53.63 +/-11.61 0.000% * 0.5297% (0.31 0.02 0.02) = 0.000% HA VAL 122 - HB VAL 80 55.09 +/-13.27 0.000% * 0.3704% (0.22 0.02 0.02) = 0.000% HA ASP- 36 - HB3 PRO 112 42.71 +/- 5.73 0.000% * 0.1054% (0.06 0.02 0.02) = 0.000% HA VAL 94 - HB3 PRO 112 43.39 +/- 6.30 0.000% * 0.0437% (0.03 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 PRO 112 42.22 +/- 6.00 0.000% * 0.0399% (0.02 0.02 0.02) = 0.000% HA ALA 93 - HB3 PRO 112 46.72 +/- 6.81 0.000% * 0.0437% (0.03 0.02 0.02) = 0.000% HA LEU 90 - HB3 PRO 112 48.96 +/- 6.27 0.000% * 0.0731% (0.04 0.02 0.02) = 0.000% HA SER 85 - HB3 PRO 112 46.07 +/- 6.21 0.000% * 0.0399% (0.02 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.21 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 = 4.47, residual support = 48.3: O HA GLU- 64 - HB2 GLU- 64 2.35 +/- 0.16 95.282% * 93.1546% (0.70 4.47 48.28) = 99.977% kept HA PRO 59 - HB2 GLU- 64 4.79 +/- 0.67 3.901% * 0.5301% (0.89 0.02 0.58) = 0.023% HA SER 85 - HB3 PRO 86 5.33 +/- 0.19 0.726% * 0.0090% (0.02 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 64 14.35 +/- 1.82 0.003% * 0.5629% (0.95 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 64 12.69 +/- 0.60 0.005% * 0.2361% (0.40 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 64 14.38 +/- 0.64 0.002% * 0.3251% (0.55 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 64 16.08 +/- 2.20 0.001% * 0.3945% (0.66 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 64 14.40 +/- 0.63 0.002% * 0.2795% (0.47 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 64 15.88 +/- 0.56 0.001% * 0.4389% (0.74 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 PRO 86 8.31 +/- 0.52 0.053% * 0.0090% (0.02 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 64 17.50 +/- 0.80 0.001% * 0.5692% (0.96 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 64 14.66 +/- 0.70 0.002% * 0.1793% (0.30 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 64 18.66 +/- 1.02 0.000% * 0.3945% (0.66 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 64 17.68 +/- 0.60 0.001% * 0.1959% (0.33 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 64 17.57 +/- 2.23 0.001% * 0.1432% (0.24 0.02 0.02) = 0.000% HA VAL 94 - HB3 PRO 86 11.13 +/- 0.34 0.009% * 0.0081% (0.01 0.02 0.02) = 0.000% HA LEU 90 - HB3 PRO 86 11.37 +/- 0.87 0.009% * 0.0036% (0.01 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 64 25.60 +/- 2.08 0.000% * 0.3945% (0.66 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 64 28.31 +/- 1.84 0.000% * 0.5742% (0.97 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 64 24.16 +/- 0.72 0.000% * 0.1959% (0.33 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 64 38.43 +/- 8.65 0.000% * 0.5629% (0.95 0.02 0.02) = 0.000% HA VAL 94 - HB2 GLU- 64 26.09 +/- 0.57 0.000% * 0.1772% (0.30 0.02 0.02) = 0.000% HA GLU- 10 - HB3 PRO 86 19.42 +/- 3.25 0.001% * 0.0180% (0.03 0.02 0.02) = 0.000% HA ALA 11 - HB3 PRO 86 21.14 +/- 2.79 0.000% * 0.0263% (0.04 0.02 0.02) = 0.000% HA GLU- 75 - HB3 PRO 86 19.18 +/- 1.05 0.000% * 0.0201% (0.03 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 64 28.38 +/- 0.67 0.000% * 0.1959% (0.33 0.02 0.02) = 0.000% HA ALA 42 - HB3 PRO 86 19.54 +/- 1.19 0.000% * 0.0128% (0.02 0.02 0.02) = 0.000% HA ASN 76 - HB3 PRO 86 22.03 +/- 1.05 0.000% * 0.0260% (0.04 0.02 0.02) = 0.000% HA VAL 122 - HB2 GLU- 64 43.19 +/-10.96 0.000% * 0.1006% (0.17 0.02 0.02) = 0.000% HA LEU 90 - HB2 GLU- 64 33.33 +/- 1.02 0.000% * 0.0777% (0.13 0.02 0.02) = 0.000% HB3 SER 49 - HB3 PRO 86 24.73 +/- 1.41 0.000% * 0.0082% (0.01 0.02 0.02) = 0.000% HA PRO 52 - HB3 PRO 86 25.15 +/- 1.31 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% HA SER 49 - HB3 PRO 86 26.39 +/- 1.25 0.000% * 0.0108% (0.02 0.02 0.02) = 0.000% HA PRO 59 - HB3 PRO 86 30.33 +/- 1.27 0.000% * 0.0242% (0.04 0.02 0.02) = 0.000% HA GLU- 64 - HB3 PRO 86 30.42 +/- 1.02 0.000% * 0.0191% (0.03 0.02 0.02) = 0.000% HA GLU- 54 - HB3 PRO 86 30.35 +/- 1.14 0.000% * 0.0180% (0.03 0.02 0.02) = 0.000% HA GLU- 56 - HB3 PRO 86 31.96 +/- 2.40 0.000% * 0.0149% (0.03 0.02 0.02) = 0.000% HA GLU- 107 - HB3 PRO 86 43.00 +/- 2.84 0.000% * 0.0257% (0.04 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 PRO 86 44.31 +/- 3.13 0.000% * 0.0180% (0.03 0.02 0.02) = 0.000% HA ASN 119 - HB3 PRO 86 59.87 +/-10.99 0.000% * 0.0257% (0.04 0.02 0.02) = 0.000% HA GLU- 109 - HB3 PRO 86 44.87 +/- 3.48 0.000% * 0.0065% (0.01 0.02 0.02) = 0.000% HA VAL 122 - HB3 PRO 86 63.85 +/-13.71 0.000% * 0.0046% (0.01 0.02 0.02) = 0.000% Reference assignment not found: HA GLU- 64 - HB3 GLU- 64 Distance limit 4.87 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 = 0.617, support = 3.0, residual support = 25.5: * O T HB3 HIS+ 98 - HB2 HIS+ 98 1.75 +/- 0.00 99.999% * 98.6543% (0.62 3.00 25.50) = 100.000% kept HE3 LYS+ 72 - HB2 HIS+ 98 13.26 +/- 0.74 0.001% * 0.2263% (0.21 0.02 0.02) = 0.000% HB3 PHE 34 - HB2 HIS+ 98 17.37 +/- 0.60 0.000% * 0.4152% (0.39 0.02 0.02) = 0.000% HD3 ARG+ 84 - HB2 HIS+ 98 18.49 +/- 0.89 0.000% * 0.2039% (0.19 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 HIS+ 98 27.44 +/- 4.10 0.000% * 0.2502% (0.23 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 HIS+ 98 43.80 +/-11.17 0.000% * 0.2502% (0.23 0.02 0.02) = 0.000% Distance limit 4.31 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 = 25.5: * O T HB2 HIS+ 98 - HB3 HIS+ 98 1.75 +/- 0.00 100.000% * 97.7446% (0.62 3.00 25.50) = 100.000% kept HB3 ASN 57 - HB3 HIS+ 98 17.34 +/- 2.82 0.000% * 0.4903% (0.47 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB3 HIS+ 98 19.41 +/- 0.84 0.000% * 0.5407% (0.51 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB3 HIS+ 98 19.98 +/- 1.36 0.000% * 0.5857% (0.56 0.02 0.02) = 0.000% HB2 CYS 121 - HB3 HIS+ 98 49.77 +/-12.84 0.000% * 0.6387% (0.61 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.774, support = 5.3, residual support = 124.9: O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 98.797% * 96.2535% (0.77 5.30 124.92) = 99.998% kept HG3 GLU- 54 - HB3 PRO 52 4.13 +/- 0.74 1.028% * 0.0875% (0.19 0.02 12.84) = 0.001% HG3 GLU- 10 - HB3 PRO 52 10.38 +/- 4.59 0.165% * 0.3410% (0.73 0.02 0.02) = 0.001% HB2 GLU- 50 - HB3 PRO 52 9.79 +/- 0.21 0.003% * 0.2543% (0.54 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 PRO 52 10.11 +/- 0.71 0.003% * 0.2068% (0.44 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 PRO 52 11.49 +/- 1.43 0.002% * 0.3526% (0.75 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 PRO 52 12.98 +/- 2.17 0.001% * 0.2855% (0.61 0.02 0.02) = 0.000% HG3 MET 97 - HB3 PRO 52 15.37 +/- 1.03 0.000% * 0.2068% (0.44 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 PRO 52 17.53 +/- 0.33 0.000% * 0.3719% (0.79 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 PRO 52 17.22 +/- 0.54 0.000% * 0.2855% (0.61 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 PRO 52 19.12 +/- 0.85 0.000% * 0.3284% (0.70 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 PRO 52 25.79 +/- 3.85 0.000% * 0.3629% (0.77 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 52 30.44 +/- 5.84 0.000% * 0.3924% (0.84 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 PRO 52 25.82 +/- 4.54 0.000% * 0.1093% (0.23 0.02 0.02) = 0.000% HG3 MET 126 - HB3 PRO 52 58.04 +/-13.76 0.000% * 0.1616% (0.34 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.508, support = 3.7, residual support = 24.0: HB3 ARG+ 53 - HB3 PRO 52 4.14 +/- 0.08 88.384% * 95.6117% (0.51 3.70 24.02) = 99.954% kept HB2 LEU 23 - HB3 PRO 52 7.24 +/- 0.51 3.369% * 0.5388% (0.53 0.02 9.03) = 0.021% HB2 GLU- 10 - HB3 PRO 52 9.83 +/- 3.57 5.986% * 0.1991% (0.20 0.02 0.02) = 0.014% HB ILE 29 - HB3 PRO 52 7.93 +/- 0.52 1.913% * 0.4173% (0.41 0.02 25.71) = 0.009% HB3 GLN 16 - HB3 PRO 52 11.17 +/- 1.32 0.305% * 0.2652% (0.26 0.02 0.02) = 0.001% HG2 GLU- 18 - HB3 PRO 52 15.77 +/- 0.69 0.030% * 0.2652% (0.26 0.02 0.02) = 0.000% HB3 GLN 102 - HB3 PRO 52 20.20 +/- 0.63 0.007% * 0.6323% (0.62 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB3 PRO 52 23.57 +/- 0.68 0.003% * 0.6393% (0.63 0.02 0.02) = 0.000% HB2 PRO 112 - HB3 PRO 52 31.15 +/- 6.22 0.001% * 0.6231% (0.61 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 52 30.44 +/- 5.84 0.001% * 0.1917% (0.19 0.02 0.02) = 0.000% HB3 CYS 123 - HB3 PRO 52 49.07 +/-12.82 0.001% * 0.4173% (0.41 0.02 0.02) = 0.000% HB2 PRO 116 - HB3 PRO 52 36.81 +/- 8.33 0.001% * 0.1991% (0.20 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2114 (1.62, 2.23, 31.94 ppm): 22 chemical-shift based assignments, quality = 0.631, support = 5.3, residual support = 124.9: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 98.009% * 95.9600% (0.63 5.30 124.92) = 99.998% kept HG LEU 43 - HB VAL 80 3.88 +/- 0.80 1.915% * 0.0630% (0.11 0.02 11.96) = 0.001% HG LEU 23 - HB2 PRO 52 6.62 +/- 0.92 0.055% * 0.3808% (0.66 0.02 9.03) = 0.000% HD3 LYS+ 32 - HB2 PRO 52 9.55 +/- 0.81 0.004% * 0.2821% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 80 9.24 +/- 0.65 0.005% * 0.0724% (0.13 0.02 0.02) = 0.000% HG LEU 43 - HB2 PRO 52 14.21 +/- 1.10 0.000% * 0.4322% (0.75 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 80 9.74 +/- 0.83 0.004% * 0.0411% (0.07 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 PRO 52 14.08 +/- 0.43 0.000% * 0.4162% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 22 - HB2 PRO 52 11.26 +/- 0.66 0.001% * 0.0986% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 PRO 52 11.54 +/- 0.47 0.001% * 0.0769% (0.13 0.02 0.02) = 0.000% HB ILE 68 - HB2 PRO 52 16.80 +/- 0.72 0.000% * 0.4322% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 80 10.09 +/- 0.51 0.003% * 0.0112% (0.02 0.02 0.02) = 0.000% HB ILE 68 - HB VAL 80 13.51 +/- 0.72 0.000% * 0.0630% (0.11 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 80 15.20 +/- 0.39 0.000% * 0.0555% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 PRO 52 23.70 +/- 1.07 0.000% * 0.4971% (0.87 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 80 17.48 +/- 0.64 0.000% * 0.0606% (0.11 0.02 0.02) = 0.000% HB3 PRO 52 - HB VAL 80 17.95 +/- 0.62 0.000% * 0.0527% (0.09 0.02 0.02) = 0.000% HG2 ARG+ 22 - HB VAL 80 15.14 +/- 1.16 0.000% * 0.0144% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 PRO 52 29.69 +/- 4.86 0.000% * 0.4322% (0.75 0.02 0.02) = 0.000% HB VAL 122 - HB2 PRO 52 48.27 +/-11.49 0.000% * 0.4322% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 80 37.17 +/- 3.86 0.000% * 0.0630% (0.11 0.02 0.02) = 0.000% HB VAL 122 - HB VAL 80 55.94 +/-12.83 0.000% * 0.0630% (0.11 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.738, support = 2.96, residual support = 5.5: HG3 LYS+ 60 - HB3 GLU- 64 3.28 +/- 0.73 80.593% * 94.3387% (0.74 2.97 5.51) = 99.897% kept HG2 PRO 59 - HB3 GLU- 64 6.01 +/- 0.69 5.951% * 0.6359% (0.74 0.02 0.58) = 0.050% HB3 LEU 67 - HB3 GLU- 75 5.23 +/- 0.33 6.848% * 0.2566% (0.30 0.02 0.46) = 0.023% HG13 ILE 48 - HB3 GLU- 64 6.56 +/- 0.44 2.178% * 0.7186% (0.84 0.02 0.02) = 0.021% HB3 LYS+ 44 - HB3 GLU- 75 5.93 +/- 0.72 3.437% * 0.1216% (0.14 0.02 0.02) = 0.005% HB3 LYS+ 44 - HB3 GLU- 64 8.63 +/- 1.13 0.691% * 0.3287% (0.38 0.02 0.02) = 0.003% HB3 LEU 67 - HB3 GLU- 64 12.21 +/- 0.40 0.047% * 0.6935% (0.81 0.02 0.02) = 0.000% HG13 ILE 48 - HB3 GLU- 75 11.33 +/- 0.41 0.068% * 0.2659% (0.31 0.02 0.02) = 0.000% QB ALA 70 - HB3 GLU- 75 11.10 +/- 0.27 0.079% * 0.1115% (0.13 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 64 15.48 +/- 0.61 0.012% * 0.7186% (0.84 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 GLU- 75 13.17 +/- 0.48 0.028% * 0.2353% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB3 GLU- 75 14.63 +/- 0.54 0.014% * 0.2353% (0.27 0.02 0.02) = 0.000% QB ALA 70 - HB3 GLU- 64 18.34 +/- 0.25 0.004% * 0.3014% (0.35 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 75 18.27 +/- 0.56 0.004% * 0.2659% (0.31 0.02 0.02) = 0.000% HG LEU 90 - HB2 PRO 86 13.38 +/- 1.15 0.023% * 0.0237% (0.03 0.02 0.02) = 0.000% QB ALA 70 - HB2 PRO 86 14.99 +/- 1.00 0.014% * 0.0351% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 PRO 86 19.17 +/- 0.78 0.003% * 0.0808% (0.09 0.02 0.02) = 0.000% HG3 PRO 52 - HB2 PRO 86 23.58 +/- 1.06 0.001% * 0.0837% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 PRO 86 21.59 +/- 1.29 0.001% * 0.0383% (0.04 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 PRO 86 24.59 +/- 0.90 0.001% * 0.0837% (0.10 0.02 0.02) = 0.000% HG2 PRO 59 - HB2 PRO 86 26.38 +/- 0.89 0.000% * 0.0741% (0.09 0.02 0.02) = 0.000% HG LEU 90 - HB3 GLU- 75 27.55 +/- 1.49 0.000% * 0.0754% (0.09 0.02 0.02) = 0.000% HG LEU 90 - HB3 GLU- 64 33.56 +/- 1.77 0.000% * 0.2038% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 PRO 86 31.09 +/- 0.86 0.000% * 0.0741% (0.09 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2117 (0.94, 1.97, 31.80 ppm): 30 chemical-shift based assignments, quality = 0.78, support = 2.61, residual support = 40.5: * O QG2 VAL 73 - HB VAL 73 2.14 +/- 0.00 97.124% * 90.1605% (0.78 2.61 40.55) = 99.981% kept HG12 ILE 68 - HB VAL 73 4.27 +/- 0.58 2.280% * 0.6586% (0.74 0.02 22.80) = 0.017% QG2 VAL 73 - HB2 GLU- 75 5.64 +/- 0.82 0.464% * 0.2835% (0.32 0.02 0.02) = 0.002% QG2 VAL 62 - HB2 GLU- 75 8.13 +/- 0.40 0.034% * 0.3175% (0.36 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 GLU- 75 7.97 +/- 0.36 0.038% * 0.2706% (0.31 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 73 11.73 +/- 0.92 0.004% * 0.7729% (0.87 0.02 0.02) = 0.000% QG2 VAL 99 - HB VAL 73 10.34 +/- 0.70 0.008% * 0.3234% (0.37 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 GLU- 75 9.75 +/- 0.61 0.012% * 0.2005% (0.23 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 PRO 86 9.09 +/- 0.88 0.020% * 0.0768% (0.09 0.02 0.02) = 0.000% QG2 VAL 80 - HB VAL 73 12.66 +/- 0.80 0.002% * 0.4879% (0.55 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 GLU- 75 10.87 +/- 0.46 0.006% * 0.1329% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 73 15.55 +/- 1.59 0.001% * 0.8541% (0.97 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 73 17.31 +/- 2.06 0.001% * 0.8317% (0.94 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 73 16.34 +/- 0.51 0.000% * 0.8447% (0.96 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 73 16.10 +/- 0.69 0.001% * 0.6586% (0.74 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 GLU- 75 15.56 +/- 1.50 0.001% * 0.3509% (0.40 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 GLU- 75 14.80 +/- 0.41 0.001% * 0.2706% (0.31 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 PRO 86 13.73 +/- 0.75 0.001% * 0.1330% (0.15 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 GLU- 75 16.01 +/- 0.25 0.001% * 0.3470% (0.39 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 GLU- 75 17.39 +/- 1.68 0.000% * 0.3417% (0.39 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 PRO 86 14.81 +/- 0.84 0.001% * 0.1037% (0.12 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 PRO 86 20.04 +/- 0.94 0.000% * 0.1087% (0.12 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 PRO 86 17.78 +/- 0.91 0.000% * 0.0509% (0.06 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 PRO 86 20.53 +/- 0.75 0.000% * 0.1217% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 73 32.55 +/- 4.16 0.000% * 0.5920% (0.67 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 PRO 86 23.17 +/- 0.84 0.000% * 0.1037% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 GLU- 75 32.33 +/- 3.80 0.000% * 0.2432% (0.28 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 PRO 86 29.93 +/- 1.47 0.000% * 0.1345% (0.15 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 PRO 86 31.53 +/- 1.57 0.000% * 0.1310% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 PRO 86 47.02 +/- 4.44 0.000% * 0.0932% (0.11 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.0889, support = 5.78, residual support = 104.6: * O HN ARG+ 84 - HB3 ARG+ 84 2.55 +/- 0.51 96.077% * 97.2186% (0.09 5.78 104.63) = 99.984% kept QD PHE 34 - HB3 ARG+ 84 4.86 +/- 0.58 3.185% * 0.3867% (0.10 0.02 0.02) = 0.013% QE PHE 34 - HB3 ARG+ 84 6.90 +/- 0.55 0.470% * 0.4538% (0.12 0.02 0.02) = 0.002% HZ PHE 34 - HB3 ARG+ 84 8.93 +/- 0.68 0.108% * 0.4538% (0.12 0.02 0.02) = 0.001% QE PHE 34 - HB3 GLN 16 9.30 +/- 0.74 0.074% * 0.1265% (0.03 0.02 0.02) = 0.000% QD PHE 34 - HB3 GLN 16 10.36 +/- 0.78 0.036% * 0.1078% (0.03 0.02 0.02) = 0.000% HZ PHE 34 - HB3 GLN 16 11.07 +/- 0.71 0.027% * 0.1265% (0.03 0.02 0.02) = 0.000% HN VAL 47 - HB3 ARG+ 84 13.09 +/- 0.97 0.007% * 0.3538% (0.09 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 GLN 16 13.22 +/- 0.93 0.010% * 0.0937% (0.02 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 ARG+ 84 19.68 +/- 0.79 0.001% * 0.4538% (0.12 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 GLN 16 16.04 +/- 0.92 0.003% * 0.1265% (0.03 0.02 0.02) = 0.000% HN VAL 47 - HB3 GLN 16 15.52 +/- 0.99 0.003% * 0.0986% (0.03 0.02 0.02) = 0.000% Distance limit 5.16 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 = 0.133, support = 1.32, residual support = 1.2: QD PHE 34 - HB3 GLU- 18 4.21 +/- 0.30 70.134% * 41.8470% (0.18 1.80 1.63) = 73.376% kept QE PHE 34 - HB3 GLU- 18 5.23 +/- 0.15 18.924% * 56.0126% (0.26 1.66 1.63) = 26.501% HN ARG+ 84 - HB3 GLU- 18 6.15 +/- 0.35 8.295% * 0.3825% (0.15 0.02 0.50) = 0.079% HZ PHE 34 - HB3 GLU- 18 7.56 +/- 0.44 2.553% * 0.6741% (0.26 0.02 1.63) = 0.043% HN VAL 47 - HB3 GLU- 18 12.97 +/- 0.51 0.083% * 0.4097% (0.16 0.02 0.02) = 0.001% HZ2 TRP 51 - HB3 GLU- 18 18.08 +/- 0.39 0.011% * 0.6741% (0.26 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 1 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 2121 (4.80, 1.76, 31.40 ppm): 4 chemical-shift based assignments, quality = 0.254, support = 5.48, residual support = 76.4: * O HA GLU- 18 - HB3 GLU- 18 2.93 +/- 0.18 99.957% * 98.8851% (0.25 5.48 76.43) = 100.000% kept HA ASN 15 - HB3 GLU- 18 11.43 +/- 0.65 0.032% * 0.2294% (0.16 0.02 0.02) = 0.000% HB THR 39 - HB3 GLU- 18 14.29 +/- 0.35 0.008% * 0.3385% (0.24 0.02 0.02) = 0.000% HA LEU 23 - HB3 GLU- 18 16.39 +/- 0.28 0.003% * 0.5470% (0.39 0.02 0.02) = 0.000% Distance limit 5.10 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 = 0.244, support = 0.515, residual support = 0.494: HA ARG+ 84 - HB3 GLU- 18 3.81 +/- 0.21 86.484% * 62.7598% (0.25 0.52 0.50) = 99.371% kept HA VAL 94 - HB3 GLU- 18 5.97 +/- 0.71 8.229% * 2.5951% (0.26 0.02 0.02) = 0.391% HA SER 85 - HB3 GLU- 18 6.44 +/- 0.41 4.143% * 2.4223% (0.25 0.02 0.02) = 0.184% HA LEU 90 - HB3 GLU- 18 10.11 +/- 0.99 0.299% * 3.7113% (0.38 0.02 0.02) = 0.020% HA ASP- 36 - HB3 GLU- 18 9.97 +/- 0.38 0.288% * 3.8371% (0.39 0.02 0.02) = 0.020% HA ILE 29 - HB3 GLU- 18 10.51 +/- 0.45 0.208% * 1.7590% (0.18 0.02 0.02) = 0.007% HA ALA 93 - HB3 GLU- 18 9.97 +/- 0.74 0.306% * 1.0669% (0.11 0.02 0.02) = 0.006% HA PRO 52 - HB3 GLU- 18 15.08 +/- 0.87 0.024% * 2.4223% (0.25 0.02 0.02) = 0.001% HA GLU- 75 - HB3 GLU- 18 16.56 +/- 0.36 0.013% * 0.8467% (0.09 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 18 22.10 +/- 2.23 0.003% * 1.4595% (0.15 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 18 23.37 +/- 0.39 0.002% * 0.9526% (0.10 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 18 33.47 +/- 1.67 0.000% * 4.2786% (0.43 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 18 56.38 +/-13.13 0.000% * 3.4260% (0.35 0.02 0.02) = 0.000% HA CYS 121 - HB3 GLU- 18 54.80 +/-11.61 0.000% * 4.2691% (0.43 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 GLU- 18 54.81 +/-11.49 0.000% * 4.1938% (0.42 0.02 0.02) = 0.000% Reference assignment not found: HA ARG+ 84 - HB2 ARG+ 84 Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2125 (4.27, 2.02, 31.57 ppm): 57 chemical-shift based assignments, quality = 0.254, support = 3.62, residual support = 33.4: O HA GLU- 64 - HB3 GLU- 64 2.95 +/- 0.10 22.962% * 76.8880% (0.37 5.24 48.28) = 69.123% kept O HA GLU- 75 - HB3 GLU- 75 2.55 +/- 0.06 55.000% * 14.2952% (0.36 1.00 29.13) = 30.783% HA ARG+ 84 - HB2 GLU- 18 3.82 +/- 1.17 14.457% * 0.1149% (0.14 0.02 0.50) = 0.065% HA PRO 59 - HB3 GLU- 64 4.27 +/- 0.70 5.316% * 0.0883% (0.11 0.02 0.58) = 0.018% HA SER 85 - HB2 GLU- 18 5.81 +/- 1.79 1.037% * 0.1149% (0.14 0.02 0.02) = 0.005% HA ASN 76 - HB3 GLU- 75 5.69 +/- 0.07 0.460% * 0.1805% (0.23 0.02 0.02) = 0.003% * HA VAL 94 - HB2 GLU- 18 5.52 +/- 0.66 0.692% * 0.1127% (0.14 0.02 0.02) = 0.003% HA LEU 90 - HB2 GLU- 18 9.44 +/- 0.88 0.024% * 0.0865% (0.11 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 75 11.83 +/- 0.43 0.006% * 0.2943% (0.37 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 64 13.97 +/- 0.72 0.002% * 0.3149% (0.39 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 64 13.01 +/- 1.52 0.004% * 0.1306% (0.16 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 18 13.04 +/- 2.33 0.008% * 0.0580% (0.07 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 75 15.08 +/- 0.38 0.001% * 0.3077% (0.38 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 64 15.03 +/- 0.47 0.001% * 0.2850% (0.36 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 64 15.33 +/- 2.15 0.002% * 0.1927% (0.24 0.02 0.02) = 0.000% HA ASP- 36 - HB2 GLU- 18 10.20 +/- 0.23 0.014% * 0.0236% (0.03 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 64 16.68 +/- 0.57 0.001% * 0.3067% (0.38 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 64 13.25 +/- 0.64 0.003% * 0.0637% (0.08 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLU- 75 13.25 +/- 0.30 0.003% * 0.0631% (0.08 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 18 15.72 +/- 0.85 0.001% * 0.1149% (0.14 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 75 18.33 +/- 0.48 0.000% * 0.3016% (0.38 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 64 17.02 +/- 0.74 0.001% * 0.1799% (0.22 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 75 15.04 +/- 0.52 0.001% * 0.0886% (0.11 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 75 18.66 +/- 0.29 0.000% * 0.3077% (0.38 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 18 16.99 +/- 0.39 0.001% * 0.1068% (0.13 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 75 20.53 +/- 0.47 0.000% * 0.3077% (0.38 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 75 22.24 +/- 1.16 0.000% * 0.3160% (0.40 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 17.15 +/- 0.64 0.001% * 0.0639% (0.08 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 64 22.97 +/- 0.60 0.000% * 0.3067% (0.38 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 64 25.07 +/- 0.58 0.000% * 0.3006% (0.38 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 18 17.34 +/- 1.20 0.001% * 0.0239% (0.03 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 18 22.83 +/- 1.73 0.000% * 0.1181% (0.15 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 75 25.89 +/- 2.40 0.000% * 0.1934% (0.24 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 18 20.68 +/- 0.43 0.000% * 0.0674% (0.08 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 75 23.56 +/- 1.57 0.000% * 0.1311% (0.16 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 75 25.84 +/- 0.81 0.000% * 0.2315% (0.29 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 64 27.21 +/- 0.56 0.000% * 0.3067% (0.38 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 18 24.06 +/- 0.63 0.000% * 0.1100% (0.14 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 26.38 +/- 1.39 0.000% * 0.1552% (0.19 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLU- 64 22.77 +/- 0.43 0.000% * 0.0629% (0.08 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 64 27.27 +/- 1.84 0.000% * 0.1547% (0.19 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 18 22.66 +/- 0.93 0.000% * 0.0331% (0.04 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 64 32.18 +/- 1.03 0.000% * 0.2307% (0.29 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 64 38.86 +/- 8.44 0.000% * 0.1927% (0.24 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 64 43.60 +/-10.73 0.000% * 0.2544% (0.32 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 47.84 +/-11.43 0.000% * 0.1934% (0.24 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 75 52.18 +/-13.93 0.000% * 0.2553% (0.32 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 GLU- 64 42.35 +/- 9.00 0.000% * 0.1672% (0.21 0.02 0.02) = 0.000% HA CYS 121 - HB3 GLU- 64 41.99 +/- 9.26 0.000% * 0.1193% (0.15 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 GLU- 75 50.86 +/-12.34 0.000% * 0.1677% (0.21 0.02 0.02) = 0.000% HA CYS 121 - HB3 GLU- 75 50.68 +/-12.38 0.000% * 0.1196% (0.15 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 18 35.89 +/- 2.54 0.000% * 0.0722% (0.09 0.02 0.02) = 0.000% HA THR 106 - HB2 GLU- 18 34.21 +/- 1.74 0.000% * 0.0490% (0.06 0.02 0.02) = 0.000% HA VAL 122 - HB2 GLU- 18 57.17 +/-13.28 0.000% * 0.0954% (0.12 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 18 52.88 +/-10.71 0.000% * 0.0722% (0.09 0.02 0.02) = 0.000% HB3 CYS 121 - HB2 GLU- 18 55.58 +/-11.66 0.000% * 0.0627% (0.08 0.02 0.02) = 0.000% HA CYS 121 - HB2 GLU- 18 55.57 +/-11.76 0.000% * 0.0447% (0.06 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.07 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 = 0.127, support = 0.0111, residual support = 0.902: HB3 PHE 34 - HB3 GLU- 18 7.27 +/- 0.19 47.240% * 44.6287% (0.23 0.02 1.63) = 55.279% kept T HD3 ARG+ 84 - HB3 GLU- 18 7.11 +/- 0.74 52.313% * 32.4071% (0.17 0.02 0.50) = 44.452% HB3 HIS+ 98 - HB3 GLU- 18 15.79 +/- 0.40 0.447% * 22.9641% (0.12 0.02 0.02) = 0.269% Reference assignment not found: HD3 ARG+ 84 - HB2 ARG+ 84 Distance limit 5.50 A violated in 20 structures by 1.77 A, eliminated. Peak unassigned. Peak 2129 (2.20, 1.76, 31.42 ppm): 15 chemical-shift based assignments, quality = 0.176, support = 4.7, residual support = 76.4: * O HG3 GLU- 18 - HB3 GLU- 18 2.57 +/- 0.10 99.951% * 94.2751% (0.18 4.70 76.43) = 100.000% kept HG3 MET 97 - HB3 GLU- 18 10.69 +/- 0.56 0.022% * 0.5664% (0.25 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 18 12.37 +/- 0.50 0.009% * 0.4668% (0.20 0.02 0.02) = 0.000% HB2 ASP- 82 - HB3 GLU- 18 12.28 +/- 0.63 0.009% * 0.1836% (0.08 0.02 0.02) = 0.000% HB2 PRO 52 - HB3 GLU- 18 13.89 +/- 0.84 0.005% * 0.2293% (0.10 0.02 0.02) = 0.000% HB VAL 99 - HB3 GLU- 18 15.18 +/- 0.36 0.002% * 0.3390% (0.15 0.02 0.02) = 0.000% T HA1 GLY 58 - HB3 GLU- 18 20.71 +/- 0.99 0.000% * 0.5664% (0.25 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB3 GLU- 18 16.80 +/- 0.36 0.001% * 0.1413% (0.06 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 18 24.24 +/- 1.26 0.000% * 0.3095% (0.14 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 GLU- 18 24.40 +/- 1.20 0.000% * 0.1632% (0.07 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 GLU- 18 30.11 +/- 0.88 0.000% * 0.3095% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 18 40.66 +/- 5.30 0.000% * 0.8212% (0.36 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 18 36.34 +/- 3.62 0.000% * 0.2293% (0.10 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 18 66.65 +/-16.63 0.000% * 0.7395% (0.32 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 18 66.60 +/-16.34 0.000% * 0.6602% (0.29 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2130 (2.05, 1.77, 31.43 ppm): Eliminated by volume filter. No tentative assignment possible. 14 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 PRO 86 - HB3 GLU- 18 9.99 +/- 0.43 18.783% * 14.4275% (0.47 0.02 0.02) = 42.663% T HB3 PRO 31 - HB3 GLU- 18 8.48 +/- 0.49 51.716% * 4.0114% (0.13 0.02 0.02) = 32.661% HB3 GLU- 10 - HB3 GLU- 18 10.50 +/- 2.55 26.666% * 4.9213% (0.16 0.02 0.02) = 20.661% HB2 GLU- 45 - HB3 GLU- 18 17.24 +/- 0.51 0.715% * 14.1418% (0.46 0.02 0.02) = 1.591% T HB3 GLU- 75 - HB3 GLU- 18 16.80 +/- 0.36 0.833% * 10.0346% (0.33 0.02 0.02) = 1.317% HB3 GLU- 54 - HB3 GLU- 18 18.87 +/- 0.68 0.414% * 6.4683% (0.21 0.02 0.02) = 0.421% HB VAL 62 - HB3 GLU- 18 19.48 +/- 1.21 0.355% * 4.9213% (0.16 0.02 0.02) = 0.275% HG3 GLU- 64 - HB3 GLU- 18 22.50 +/- 0.80 0.146% * 7.0226% (0.23 0.02 0.02) = 0.161% HB ILE 101 - HB3 GLU- 18 21.04 +/- 0.52 0.210% * 3.5975% (0.12 0.02 0.02) = 0.119% HB3 GLU- 64 - HB3 GLU- 18 22.72 +/- 0.54 0.133% * 4.9213% (0.16 0.02 0.02) = 0.103% HB3 LYS+ 110 - HB3 GLU- 18 38.59 +/- 4.51 0.008% * 11.5527% (0.38 0.02 0.02) = 0.014% HG2 PRO 112 - HB3 GLU- 18 40.66 +/- 5.30 0.005% * 9.8008% (0.32 0.02 0.02) = 0.008% HB3 GLU- 107 - HB3 GLU- 18 34.56 +/- 2.93 0.013% * 2.2261% (0.07 0.02 0.02) = 0.004% HG2 PRO 116 - HB3 GLU- 18 46.74 +/- 8.58 0.004% * 1.9526% (0.06 0.02 0.02) = 0.001% Peak unassigned. Peak 2132 (1.76, 2.02, 31.43 ppm): 22 chemical-shift based assignments, quality = 0.232, support = 4.26, residual support = 76.4: * O HB3 GLU- 18 - HB2 GLU- 18 1.75 +/- 0.00 97.858% * 90.9204% (0.23 4.26 76.43) = 99.990% kept HB2 ARG+ 84 - HB2 GLU- 18 4.18 +/- 0.96 1.725% * 0.3637% (0.20 0.02 0.50) = 0.007% HB2 LEU 17 - HB2 GLU- 18 5.38 +/- 0.82 0.218% * 0.7829% (0.43 0.02 36.81) = 0.002% HG2 ARG+ 84 - HB2 GLU- 18 6.09 +/- 1.30 0.192% * 0.3949% (0.21 0.02 0.50) = 0.001% HG3 LYS+ 63 - HB3 GLU- 75 10.55 +/- 0.95 0.002% * 0.1313% (0.07 0.02 0.02) = 0.000% HG2 PRO 31 - HB2 GLU- 18 10.87 +/- 0.87 0.002% * 0.1252% (0.07 0.02 0.02) = 0.000% HB ILE 48 - HB3 GLU- 75 13.11 +/- 0.38 0.001% * 0.4244% (0.23 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 GLU- 75 15.35 +/- 0.46 0.000% * 0.7497% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 84 - HB3 GLU- 75 15.23 +/- 1.27 0.000% * 0.3649% (0.20 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 GLU- 75 15.38 +/- 0.72 0.000% * 0.3361% (0.18 0.02 0.02) = 0.000% HB3 LEU 23 - HB2 GLU- 18 17.08 +/- 0.72 0.000% * 0.5891% (0.32 0.02 0.02) = 0.000% HB3 LEU 23 - HB3 GLU- 75 17.67 +/- 0.60 0.000% * 0.5444% (0.30 0.02 0.02) = 0.000% HB2 LEU 17 - HB3 GLU- 75 18.56 +/- 0.55 0.000% * 0.7235% (0.39 0.02 0.02) = 0.000% T HB3 GLU- 18 - HB3 GLU- 75 16.80 +/- 0.36 0.000% * 0.3944% (0.21 0.02 0.02) = 0.000% HD3 PRO 59 - HB2 GLU- 18 19.93 +/- 0.95 0.000% * 0.8113% (0.44 0.02 0.02) = 0.000% HB ILE 48 - HB2 GLU- 18 18.28 +/- 0.91 0.000% * 0.4593% (0.25 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB2 GLU- 18 18.97 +/- 1.35 0.000% * 0.2256% (0.12 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 GLU- 75 24.72 +/- 0.63 0.000% * 0.2084% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB2 GLU- 18 24.85 +/- 0.94 0.000% * 0.1421% (0.08 0.02 0.02) = 0.000% HG2 PRO 31 - HB3 GLU- 75 23.98 +/- 0.38 0.000% * 0.1157% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 GLU- 75 45.42 +/-10.75 0.000% * 0.5729% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB2 GLU- 18 50.60 +/-10.00 0.000% * 0.6200% (0.34 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2133 (1.12, 4.36, 72.96 ppm): 5 chemical-shift based assignments, quality = 0.916, support = 3.89, residual support = 25.1: * O QG2 THR 61 - HB THR 61 2.15 +/- 0.01 99.999% * 98.8943% (0.92 3.89 25.11) = 100.000% kept QG2 THR 79 - HB THR 61 15.25 +/- 0.67 0.001% * 0.2478% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 61 20.26 +/- 0.57 0.000% * 0.3496% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB THR 61 25.16 +/- 4.56 0.000% * 0.4076% (0.73 0.02 0.02) = 0.000% QB ALA 33 - HB THR 61 20.07 +/- 0.35 0.000% * 0.1007% (0.18 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.503, support = 3.71, residual support = 31.7: * QG2 VAL 62 - HB THR 61 3.62 +/- 0.36 97.899% * 97.1575% (0.50 3.71 31.68) = 99.995% kept QG1 VAL 105 - HB THR 61 9.61 +/- 2.49 1.196% * 0.2306% (0.22 0.02 0.02) = 0.003% QG2 VAL 105 - HB THR 61 11.13 +/- 2.76 0.789% * 0.1830% (0.18 0.02 0.02) = 0.002% QG2 VAL 99 - HB THR 61 12.97 +/- 0.40 0.054% * 0.9165% (0.88 0.02 0.02) = 0.001% QG2 VAL 73 - HB THR 61 14.06 +/- 0.70 0.031% * 0.6352% (0.61 0.02 0.02) = 0.000% QG2 ILE 29 - HB THR 61 14.92 +/- 0.39 0.024% * 0.6715% (0.64 0.02 0.02) = 0.000% QD1 LEU 17 - HB THR 61 18.16 +/- 0.32 0.007% * 0.2059% (0.20 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2135 (0.83, 1.76, 31.44 ppm): 8 chemical-shift based assignments, quality = 0.251, support = 4.08, residual support = 36.8: QD2 LEU 17 - HB3 GLU- 18 3.64 +/- 0.45 89.174% * 96.6380% (0.25 4.08 36.81) = 99.929% kept * QG1 VAL 94 - HB3 GLU- 18 6.12 +/- 0.85 9.317% * 0.5863% (0.31 0.02 0.02) = 0.063% QD1 ILE 29 - HB3 GLU- 18 9.41 +/- 0.40 0.303% * 0.6143% (0.33 0.02 0.02) = 0.002% QD2 LEU 90 - HB3 GLU- 18 10.15 +/- 1.37 0.377% * 0.4009% (0.21 0.02 0.02) = 0.002% QG2 VAL 13 - HB3 GLU- 18 11.87 +/- 2.29 0.316% * 0.3759% (0.20 0.02 0.02) = 0.001% QG1 VAL 13 - HB3 GLU- 18 13.00 +/- 2.41 0.169% * 0.6143% (0.33 0.02 0.02) = 0.001% QD2 LEU 67 - HB3 GLU- 18 9.33 +/- 0.25 0.344% * 0.2326% (0.12 0.02 0.02) = 0.001% HG2 LYS+ 117 - HB3 GLU- 18 48.98 +/- 9.25 0.000% * 0.5376% (0.29 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2136 (0.71, 2.02, 31.69 ppm): 24 chemical-shift based assignments, quality = 0.112, support = 3.32, residual support = 33.1: QG1 VAL 40 - HB3 GLU- 75 2.22 +/- 0.14 90.495% * 71.8240% (0.11 3.33 33.19) = 99.658% kept QG1 VAL 65 - HB3 GLU- 64 3.78 +/- 0.70 7.064% * 2.4685% (0.64 0.02 32.98) = 0.267% QG2 ILE 101 - HB3 GLU- 64 4.78 +/- 0.57 1.436% * 2.6232% (0.68 0.02 2.84) = 0.058% QG2 ILE 48 - HB3 GLU- 64 6.25 +/- 0.40 0.206% * 2.4249% (0.63 0.02 0.02) = 0.008% T QG2 VAL 65 - HB3 GLU- 64 5.64 +/- 0.28 0.372% * 0.5953% (0.16 0.02 32.98) = 0.003% HG LEU 74 - HB3 GLU- 75 6.12 +/- 0.17 0.213% * 1.0138% (0.26 0.02 35.43) = 0.003% QG1 VAL 65 - HB3 GLU- 75 8.07 +/- 1.01 0.057% * 1.2888% (0.34 0.02 0.02) = 0.001% T QG2 ILE 68 - HB3 GLU- 75 8.38 +/- 0.28 0.033% * 0.5740% (0.15 0.02 0.02) = 0.000% T QG2 VAL 65 - HB3 GLU- 75 7.80 +/- 0.52 0.053% * 0.3108% (0.08 0.02 0.02) = 0.000% QD1 ILE 68 - HB3 GLU- 75 8.44 +/- 0.61 0.036% * 0.3882% (0.10 0.02 0.02) = 0.000% QD1 ILE 68 - HB3 GLU- 64 10.71 +/- 0.60 0.008% * 0.7435% (0.19 0.02 0.02) = 0.000% QG1 VAL 40 - HB3 GLU- 64 10.96 +/- 0.48 0.007% * 0.8253% (0.22 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 GLU- 75 12.36 +/- 0.31 0.003% * 1.2660% (0.33 0.02 0.02) = 0.000% T QG2 ILE 101 - HB3 GLU- 75 12.76 +/- 0.32 0.003% * 1.3695% (0.36 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 GLU- 75 11.66 +/- 0.61 0.005% * 0.6796% (0.18 0.02 0.02) = 0.000% T QG2 THR 96 - HB3 GLU- 75 13.22 +/- 0.32 0.002% * 1.3930% (0.36 0.02 0.02) = 0.000% QG2 ILE 68 - HB3 GLU- 64 13.16 +/- 0.30 0.002% * 1.0993% (0.29 0.02 0.02) = 0.000% HG LEU 74 - HB3 GLU- 64 15.32 +/- 0.47 0.001% * 1.9418% (0.51 0.02 0.02) = 0.000% QG2 THR 96 - HB3 GLU- 64 16.88 +/- 0.37 0.000% * 2.6681% (0.70 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 GLU- 75 13.91 +/- 0.99 0.002% * 0.5240% (0.14 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 GLU- 64 16.98 +/- 0.63 0.000% * 1.3016% (0.34 0.02 0.02) = 0.000% T QG2 VAL 94 - HB3 GLU- 75 15.19 +/- 0.57 0.001% * 0.5740% (0.15 0.02 0.02) = 0.000% QG2 VAL 94 - HB3 GLU- 64 19.70 +/- 0.73 0.000% * 1.0993% (0.29 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 GLU- 64 19.80 +/- 0.70 0.000% * 1.0036% (0.26 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 2137 (8.72, 2.49, 31.14 ppm): 3 chemical-shift based assignments, quality = 0.564, support = 4.56, residual support = 60.7: * O HN VAL 40 - HB VAL 40 2.56 +/- 0.33 99.995% * 98.9166% (0.56 4.56 60.72) = 100.000% kept HN ILE 101 - HB VAL 40 15.35 +/- 0.60 0.004% * 0.5266% (0.68 0.02 0.02) = 0.000% HN GLU- 56 - HB VAL 40 22.20 +/- 1.20 0.000% * 0.5567% (0.72 0.02 0.02) = 0.000% Distance limit 4.83 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 = 0.823, support = 5.45, residual support = 111.2: * O HN VAL 47 - HB VAL 47 2.15 +/- 0.34 99.236% * 96.3312% (0.82 5.45 111.20) = 99.997% kept HZ2 TRP 51 - HB VAL 47 7.95 +/- 0.54 0.197% * 0.4001% (0.93 0.02 5.68) = 0.001% HZ PHE 34 - HB VAL 47 7.28 +/- 0.87 0.194% * 0.4001% (0.93 0.02 0.02) = 0.001% QE PHE 34 - HB VAL 47 7.02 +/- 0.68 0.169% * 0.4001% (0.93 0.02 0.02) = 0.001% QD PHE 34 - HB VAL 47 8.48 +/- 0.57 0.043% * 0.3793% (0.88 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 GLU- 56 8.58 +/- 1.58 0.128% * 0.0767% (0.18 0.02 0.02) = 0.000% HN VAL 47 - HB3 GLU- 75 10.59 +/- 0.38 0.010% * 0.2045% (0.48 0.02 0.02) = 0.000% QD PHE 34 - HB3 GLU- 75 11.84 +/- 0.46 0.006% * 0.2196% (0.51 0.02 0.02) = 0.000% QE PHE 34 - HB3 GLU- 75 12.18 +/- 0.49 0.005% * 0.2316% (0.54 0.02 0.02) = 0.000% HN ARG+ 84 - HB VAL 47 14.00 +/- 0.75 0.002% * 0.3387% (0.79 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 GLU- 75 13.25 +/- 0.30 0.003% * 0.1961% (0.46 0.02 0.02) = 0.000% HZ PHE 34 - HB3 GLU- 75 14.06 +/- 0.41 0.002% * 0.2316% (0.54 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 GLU- 75 15.75 +/- 0.47 0.001% * 0.2316% (0.54 0.02 0.02) = 0.000% HN VAL 47 - HB2 GLU- 56 15.23 +/- 1.24 0.001% * 0.0677% (0.16 0.02 0.02) = 0.000% QE PHE 34 - HB2 GLU- 56 16.73 +/- 1.26 0.001% * 0.0767% (0.18 0.02 0.02) = 0.000% HZ PHE 34 - HB2 GLU- 56 17.55 +/- 1.41 0.001% * 0.0767% (0.18 0.02 0.02) = 0.000% QD PHE 34 - HB2 GLU- 56 18.84 +/- 1.26 0.000% * 0.0727% (0.17 0.02 0.02) = 0.000% HN ARG+ 84 - HB2 GLU- 56 26.05 +/- 1.32 0.000% * 0.0649% (0.15 0.02 0.02) = 0.000% Distance limit 4.45 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 = 5.11, residual support = 76.0: * O HA GLN 16 - HB2 GLN 16 2.79 +/- 0.27 97.942% * 98.4362% (0.97 5.11 75.97) = 99.997% kept HA LYS+ 20 - HB2 GLN 16 6.05 +/- 0.79 1.798% * 0.1313% (0.33 0.02 0.02) = 0.002% HA2 GLY 30 - HB2 GLN 16 8.34 +/- 0.90 0.191% * 0.2490% (0.63 0.02 0.02) = 0.000% HA ASN 89 - HB2 GLN 16 11.47 +/- 2.26 0.055% * 0.1313% (0.33 0.02 0.02) = 0.000% HA VAL 99 - HB2 GLN 16 15.75 +/- 0.85 0.004% * 0.3714% (0.94 0.02 0.02) = 0.000% HA TYR 83 - HB2 GLN 16 14.09 +/- 0.82 0.007% * 0.0674% (0.17 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 16 19.22 +/- 0.69 0.001% * 0.2795% (0.70 0.02 0.02) = 0.000% HA THR 61 - HB2 GLN 16 24.21 +/- 0.80 0.000% * 0.3339% (0.84 0.02 0.02) = 0.000% Distance limit 4.84 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 = 4.86, residual support = 76.0: * O HA GLN 16 - HB3 GLN 16 2.60 +/- 0.18 99.761% * 98.3618% (0.76 4.86 75.97) = 100.000% kept HA2 GLY 30 - HB3 GLN 16 7.70 +/- 1.07 0.201% * 0.1404% (0.27 0.02 0.02) = 0.000% HA ASN 89 - HB3 GLN 16 11.58 +/- 2.29 0.026% * 0.3667% (0.69 0.02 0.02) = 0.000% HA TYR 83 - HB3 GLN 16 13.72 +/- 1.03 0.005% * 0.2458% (0.46 0.02 0.02) = 0.000% HA VAL 99 - HB3 GLN 16 15.08 +/- 0.76 0.003% * 0.3267% (0.62 0.02 0.02) = 0.000% HA PRO 35 - HB3 GLN 16 16.22 +/- 0.71 0.002% * 0.1404% (0.27 0.02 0.02) = 0.000% HA THR 39 - HB3 GLN 16 18.52 +/- 0.81 0.001% * 0.1723% (0.33 0.02 0.02) = 0.000% HA THR 61 - HB3 GLN 16 23.37 +/- 1.04 0.000% * 0.2458% (0.46 0.02 0.02) = 0.000% Distance limit 4.90 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 = 0.969, support = 2.96, residual support = 33.2: HA GLU- 75 - HB VAL 40 2.56 +/- 0.42 99.461% * 92.6028% (0.97 2.96 33.19) = 99.998% kept HA ASN 76 - HB VAL 40 7.06 +/- 0.29 0.279% * 0.5898% (0.91 0.02 0.02) = 0.002% HA ALA 42 - HB VAL 40 7.68 +/- 0.06 0.217% * 0.1423% (0.22 0.02 0.02) = 0.000% HA ARG+ 84 - HB VAL 40 12.47 +/- 0.39 0.015% * 0.4133% (0.64 0.02 0.02) = 0.000% HA GLU- 64 - HB VAL 40 14.03 +/- 0.55 0.009% * 0.6166% (0.95 0.02 0.02) = 0.000% HA PRO 59 - HB VAL 40 16.32 +/- 0.53 0.003% * 0.4133% (0.64 0.02 0.02) = 0.000% HA SER 85 - HB VAL 40 15.99 +/- 0.32 0.003% * 0.4133% (0.64 0.02 0.02) = 0.000% HA VAL 94 - HB VAL 40 16.18 +/- 0.54 0.003% * 0.3875% (0.60 0.02 0.02) = 0.000% HB3 SER 49 - HB VAL 40 16.46 +/- 0.65 0.003% * 0.1653% (0.26 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 40 19.82 +/- 0.59 0.001% * 0.4133% (0.64 0.02 0.02) = 0.000% HA SER 49 - HB VAL 40 16.85 +/- 0.34 0.002% * 0.1119% (0.17 0.02 0.02) = 0.000% HA GLU- 56 - HB VAL 40 22.59 +/- 1.46 0.000% * 0.5543% (0.86 0.02 0.02) = 0.000% HA GLU- 10 - HB VAL 40 21.73 +/- 1.35 0.001% * 0.2398% (0.37 0.02 0.02) = 0.000% HA ALA 11 - HB VAL 40 24.71 +/- 1.63 0.000% * 0.5543% (0.86 0.02 0.02) = 0.000% HA GLU- 107 - HB VAL 40 27.94 +/- 2.45 0.000% * 0.6044% (0.94 0.02 0.02) = 0.000% HA GLU- 54 - HB VAL 40 23.89 +/- 0.73 0.000% * 0.2398% (0.37 0.02 0.02) = 0.000% HA LEU 90 - HB VAL 40 23.37 +/- 0.91 0.000% * 0.2180% (0.34 0.02 0.02) = 0.000% HA LYS+ 108 - HB VAL 40 29.72 +/- 2.27 0.000% * 0.2398% (0.37 0.02 0.02) = 0.000% HA THR 106 - HB VAL 40 25.76 +/- 1.52 0.000% * 0.0865% (0.13 0.02 0.02) = 0.000% HA ASN 119 - HB VAL 40 48.95 +/-11.22 0.000% * 0.6044% (0.94 0.02 0.02) = 0.000% HA VAL 122 - HB VAL 40 53.24 +/-13.77 0.000% * 0.2627% (0.41 0.02 0.02) = 0.000% HB3 CYS 121 - HB VAL 40 51.88 +/-12.15 0.000% * 0.1264% (0.20 0.02 0.02) = 0.000% Distance limit 4.66 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): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 THR 24 - HB2 GLN 16 15.40 +/- 0.74 42.564% * 5.4889% (0.07 0.02 0.02) = 26.489% HB2 LYS+ 72 - HB3 GLU- 18 18.16 +/- 0.68 15.930% * 12.4262% (0.17 0.02 0.02) = 22.444% HG3 LYS+ 72 - HB3 GLU- 18 20.02 +/- 0.98 9.177% * 15.0765% (0.20 0.02 0.02) = 15.688% HB2 LYS+ 72 - HB2 GLN 16 20.74 +/- 1.18 7.350% * 17.7442% (0.24 0.02 0.02) = 14.788% HG3 LYS+ 72 - HB2 GLN 16 22.35 +/- 0.98 4.595% * 21.5288% (0.29 0.02 0.02) = 11.215% QG2 THR 24 - HB3 GLU- 18 17.46 +/- 0.27 19.858% * 3.8438% (0.05 0.02 0.02) = 8.655% HD3 LYS+ 108 - HB2 GLN 16 37.02 +/- 4.11 0.285% * 14.0514% (0.19 0.02 0.02) = 0.454% HD3 LYS+ 108 - HB3 GLU- 18 37.41 +/- 3.47 0.240% * 9.8402% (0.13 0.02 0.02) = 0.268% Peak unassigned. Peak 2150 (0.90, 2.48, 31.14 ppm): 10 chemical-shift based assignments, quality = 0.959, support = 4.24, residual support = 60.7: * O QG2 VAL 40 - HB VAL 40 2.12 +/- 0.01 98.529% * 97.1856% (0.96 4.24 60.72) = 99.995% kept QG1 VAL 80 - HB VAL 40 5.31 +/- 1.45 1.130% * 0.3531% (0.74 0.02 0.02) = 0.004% QD1 LEU 67 - HB VAL 40 6.95 +/- 0.61 0.110% * 0.4579% (0.96 0.02 0.02) = 0.001% QG2 VAL 80 - HB VAL 40 6.08 +/- 0.59 0.208% * 0.1899% (0.40 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 40 9.69 +/- 0.56 0.012% * 0.4620% (0.97 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 40 9.63 +/- 0.40 0.012% * 0.1152% (0.24 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 40 17.37 +/- 0.47 0.000% * 0.4579% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 40 46.09 +/-10.13 0.000% * 0.4459% (0.93 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 40 49.89 +/-13.69 0.000% * 0.1899% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 40 33.89 +/- 3.93 0.000% * 0.1426% (0.30 0.02 0.02) = 0.000% Distance limit 4.66 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 = 0.941, support = 4.0, residual support = 60.7: * O QG1 VAL 40 - HB VAL 40 2.12 +/- 0.01 98.775% * 97.1154% (0.94 4.00 60.72) = 99.995% kept HG3 LYS+ 44 - HB VAL 40 5.19 +/- 0.76 0.709% * 0.4856% (0.94 0.02 2.32) = 0.004% HG LEU 74 - HB VAL 40 5.62 +/- 0.71 0.451% * 0.2906% (0.56 0.02 50.58) = 0.001% QG2 VAL 65 - HB VAL 40 8.48 +/- 0.71 0.029% * 0.5088% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB VAL 40 9.37 +/- 0.91 0.016% * 0.4856% (0.94 0.02 0.02) = 0.000% QD1 ILE 68 - HB VAL 40 9.72 +/- 0.86 0.014% * 0.4954% (0.96 0.02 0.02) = 0.000% QG2 ILE 48 - HB VAL 40 12.68 +/- 0.32 0.002% * 0.3173% (0.61 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 40 14.17 +/- 0.46 0.001% * 0.2222% (0.43 0.02 0.02) = 0.000% QG2 THR 96 - HB VAL 40 12.57 +/- 0.42 0.002% * 0.0792% (0.15 0.02 0.02) = 0.000% Distance limit 4.67 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 = 3.88, residual support = 32.6: * O HN GLN 102 - HB3 GLN 102 3.34 +/- 0.35 96.777% * 97.5802% (0.37 3.88 32.59) = 99.995% kept HN PHE 21 - HB3 GLN 16 6.65 +/- 0.93 2.145% * 0.1744% (0.13 0.02 0.02) = 0.004% HN PHE 21 - HB2 GLU- 10 8.95 +/- 1.45 0.564% * 0.0398% (0.03 0.02 0.02) = 0.000% HN THR 96 - HB3 GLN 16 10.27 +/- 0.89 0.148% * 0.1381% (0.10 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLN 16 10.16 +/- 0.80 0.148% * 0.1156% (0.08 0.02 0.02) = 0.000% HN GLN 102 - HB2 GLU- 75 12.25 +/- 0.66 0.048% * 0.1003% (0.07 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLN 102 15.42 +/- 0.28 0.011% * 0.3591% (0.26 0.02 0.02) = 0.000% HN PHE 21 - HB3 GLN 102 18.76 +/- 0.36 0.003% * 0.5418% (0.40 0.02 0.02) = 0.000% HN ARG+ 22 - HB2 GLU- 10 12.46 +/- 1.69 0.066% * 0.0264% (0.02 0.02 0.02) = 0.000% HN THR 96 - HB2 GLU- 10 13.86 +/- 2.30 0.051% * 0.0315% (0.02 0.02 0.02) = 0.000% HN ARG+ 22 - HB2 GLU- 75 14.83 +/- 0.31 0.014% * 0.0715% (0.05 0.02 0.02) = 0.000% HN THR 96 - HB2 GLU- 75 15.31 +/- 0.50 0.012% * 0.0854% (0.06 0.02 0.02) = 0.000% HN THR 96 - HB3 GLN 102 20.81 +/- 0.44 0.002% * 0.4290% (0.32 0.02 0.02) = 0.000% HN PHE 21 - HB2 GLU- 75 16.63 +/- 0.24 0.007% * 0.1079% (0.08 0.02 0.02) = 0.000% HN GLN 102 - HB3 GLN 16 22.57 +/- 0.79 0.001% * 0.1620% (0.12 0.02 0.02) = 0.000% HN GLN 102 - HB2 GLU- 10 23.45 +/- 1.79 0.001% * 0.0370% (0.03 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.475, support = 0.0156, residual support = 0.0156: HN SER 69 - HB3 GLU- 75 8.70 +/- 0.23 34.527% * 12.9509% (0.61 0.02 0.02) = 77.912% kept HN VAL 62 - HB3 GLU- 75 10.34 +/- 0.45 12.291% * 4.9259% (0.23 0.02 0.02) = 10.549% HN VAL 62 - HB VAL 47 8.65 +/- 0.92 39.058% * 0.5808% (0.03 0.02 0.02) = 3.953% HN THR 95 - HB3 GLU- 75 16.15 +/- 0.47 0.843% * 14.3130% (0.67 0.02 0.02) = 2.101% HN PHE 34 - HB3 GLU- 75 15.14 +/- 0.29 1.230% * 7.5976% (0.36 0.02 0.02) = 1.628% HN SER 69 - HB VAL 47 12.57 +/- 0.39 3.800% * 1.5271% (0.07 0.02 0.02) = 1.011% HN PHE 34 - HB VAL 47 12.00 +/- 0.70 5.571% * 0.8959% (0.04 0.02 0.02) = 0.870% HN THR 95 - HB VAL 47 14.30 +/- 0.79 1.924% * 1.6877% (0.08 0.02 0.02) = 0.566% HN VAL 62 - HB2 GLU- 56 18.04 +/- 0.87 0.442% * 6.8738% (0.32 0.02 0.02) = 0.529% HN SER 69 - HB2 GLU- 56 22.97 +/- 1.91 0.118% * 18.0723% (0.85 0.02 0.02) = 0.370% HN THR 95 - HB2 GLU- 56 23.56 +/- 1.37 0.091% * 19.9730% (0.94 0.02 0.02) = 0.317% HN PHE 34 - HB2 GLU- 56 23.01 +/- 1.37 0.105% * 10.6020% (0.50 0.02 0.02) = 0.193% Reference assignment not found: HN GLU- 56 - HB2 GLU- 56 Distance limit 4.82 A violated in 20 structures by 3.88 A, eliminated. Peak unassigned. Peak 2155 (8.77, 1.98, 30.81 ppm): 20 chemical-shift based assignments, quality = 0.0185, support = 0.0117, residual support = 0.957: HN PHE 34 - HB2 GLU- 18 4.60 +/- 0.67 60.627% * 0.6997% (0.03 0.02 1.63) = 58.648% kept HN THR 95 - HB2 GLU- 18 5.21 +/- 0.55 37.288% * 0.6708% (0.03 0.02 0.02) = 34.579% HN SER 69 - HB2 GLU- 75 8.86 +/- 0.28 1.260% * 2.3024% (0.10 0.02 0.02) = 4.009% HN VAL 62 - HB2 GLU- 75 11.02 +/- 0.53 0.331% * 2.4557% (0.11 0.02 0.02) = 1.123% HN THR 95 - HB2 HIS+ 14 12.70 +/- 2.36 0.253% * 1.5492% (0.07 0.02 0.02) = 0.542% HN VAL 62 - HB3 GLU- 56 18.50 +/- 0.78 0.015% * 13.7694% (0.62 0.02 0.02) = 0.287% HN PHE 34 - HB2 HIS+ 14 15.36 +/- 2.82 0.095% * 1.6160% (0.07 0.02 0.02) = 0.212% HN PHE 34 - HB2 GLU- 75 16.69 +/- 0.40 0.027% * 3.1707% (0.14 0.02 0.02) = 0.116% HN PHE 34 - HB3 GLU- 56 23.08 +/- 1.62 0.005% * 17.7788% (0.80 0.02 0.02) = 0.112% HN THR 95 - HB2 GLU- 75 17.28 +/- 0.45 0.022% * 3.0396% (0.14 0.02 0.02) = 0.091% HN THR 95 - HB3 GLU- 56 23.51 +/- 0.99 0.004% * 17.0437% (0.77 0.02 0.02) = 0.085% HN SER 69 - HB3 GLU- 56 23.07 +/- 1.39 0.004% * 12.9100% (0.58 0.02 0.02) = 0.068% HN VAL 62 - HB3 GLU- 109 22.28 +/- 3.46 0.010% * 4.3700% (0.20 0.02 0.02) = 0.063% HN SER 69 - HB2 GLU- 18 15.30 +/- 0.49 0.047% * 0.5081% (0.02 0.02 0.02) = 0.033% HN SER 69 - HB3 GLU- 109 32.22 +/- 4.40 0.002% * 4.0973% (0.18 0.02 0.02) = 0.011% HN SER 69 - HB2 HIS+ 14 22.39 +/- 2.35 0.005% * 1.1735% (0.05 0.02 0.02) = 0.009% HN VAL 62 - HB2 GLU- 18 21.59 +/- 0.95 0.005% * 0.5419% (0.02 0.02 0.02) = 0.004% HN PHE 34 - HB3 GLU- 109 35.82 +/- 3.87 0.000% * 5.6424% (0.25 0.02 0.02) = 0.003% HN THR 95 - HB3 GLU- 109 37.33 +/- 3.73 0.000% * 5.4092% (0.24 0.02 0.02) = 0.002% HN VAL 62 - HB2 HIS+ 14 28.93 +/- 1.90 0.001% * 1.2516% (0.06 0.02 0.02) = 0.002% Reference assignment not found: HN GLU- 56 - HB3 GLU- 56 Distance limit 4.95 A violated in 6 structures by 0.08 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2157 (4.47, 1.90, 30.85 ppm): 36 chemical-shift based assignments, quality = 0.751, support = 3.28, residual support = 32.6: * O HA GLN 102 - HB3 GLN 102 2.78 +/- 0.18 98.994% * 95.4730% (0.75 3.28 32.59) = 99.998% kept HA ILE 100 - HB3 GLN 102 7.83 +/- 0.25 0.213% * 0.5829% (0.75 0.02 0.02) = 0.001% HA SER 77 - HB2 GLU- 75 7.18 +/- 0.16 0.359% * 0.0438% (0.06 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 GLU- 10 9.26 +/- 1.79 0.306% * 0.0444% (0.06 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 GLN 16 10.04 +/- 0.54 0.048% * 0.1318% (0.17 0.02 0.02) = 0.000% HA ILE 100 - HB2 GLU- 75 13.53 +/- 0.48 0.008% * 0.1044% (0.13 0.02 0.02) = 0.000% HA GLN 102 - HB2 GLU- 75 14.66 +/- 0.76 0.005% * 0.1044% (0.13 0.02 0.02) = 0.000% HA GLU- 50 - HB2 GLU- 10 12.75 +/- 2.10 0.020% * 0.0260% (0.03 0.02 0.02) = 0.000% HA GLU- 50 - HB3 GLN 16 14.18 +/- 0.97 0.007% * 0.0773% (0.10 0.02 0.02) = 0.000% HB THR 79 - HB2 GLU- 75 10.91 +/- 0.56 0.029% * 0.0164% (0.02 0.02 0.02) = 0.000% HA GLU- 50 - HB3 GLN 102 19.61 +/- 0.84 0.001% * 0.3129% (0.40 0.02 0.02) = 0.000% HA ILE 100 - HB3 GLN 16 17.93 +/- 0.80 0.002% * 0.1441% (0.19 0.02 0.02) = 0.000% HA SER 77 - HB3 GLN 102 19.97 +/- 1.05 0.001% * 0.2445% (0.31 0.02 0.02) = 0.000% HA GLU- 50 - HB2 GLU- 75 18.44 +/- 0.50 0.001% * 0.0560% (0.07 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 GLN 102 27.28 +/- 0.67 0.000% * 0.5334% (0.69 0.02 0.02) = 0.000% HA ILE 100 - HB2 GLU- 10 19.24 +/- 1.89 0.001% * 0.0485% (0.06 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 GLU- 75 21.59 +/- 0.42 0.000% * 0.0955% (0.12 0.02 0.02) = 0.000% HA GLN 102 - HB3 GLN 16 24.23 +/- 0.82 0.000% * 0.1441% (0.19 0.02 0.02) = 0.000% HB THR 79 - HB3 GLN 102 23.10 +/- 0.96 0.000% * 0.0918% (0.12 0.02 0.02) = 0.000% HA MET 126 - HB3 GLN 102 56.16 +/-15.22 0.000% * 0.5895% (0.76 0.02 0.02) = 0.000% HB THR 79 - HB3 GLN 16 19.82 +/- 0.96 0.001% * 0.0227% (0.03 0.02 0.02) = 0.000% HA MET 118 - HB3 GLN 102 39.24 +/- 9.43 0.000% * 0.2029% (0.26 0.02 0.02) = 0.000% HA SER 77 - HB3 GLN 16 24.52 +/- 0.97 0.000% * 0.0604% (0.08 0.02 0.02) = 0.000% HA GLN 102 - HB2 GLU- 10 25.12 +/- 1.97 0.000% * 0.0485% (0.06 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLN 102 48.40 +/-13.33 0.000% * 0.2445% (0.31 0.02 0.02) = 0.000% HB THR 79 - HB2 GLU- 10 21.62 +/- 2.12 0.001% * 0.0076% (0.01 0.02 0.02) = 0.000% HA SER 77 - HB2 GLU- 10 26.51 +/- 1.72 0.000% * 0.0203% (0.03 0.02 0.02) = 0.000% HA MET 118 - HB2 GLU- 75 46.12 +/-10.54 0.000% * 0.0363% (0.05 0.02 0.02) = 0.000% HA MET 126 - HB3 GLN 16 64.14 +/-15.94 0.000% * 0.1457% (0.19 0.02 0.02) = 0.000% HA MET 118 - HB3 GLN 16 48.35 +/-10.22 0.000% * 0.0501% (0.06 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLN 16 56.72 +/-14.23 0.000% * 0.0604% (0.08 0.02 0.02) = 0.000% HA MET 126 - HB2 GLU- 75 61.81 +/-16.77 0.000% * 0.1056% (0.14 0.02 0.02) = 0.000% HA CYS 123 - HB2 GLU- 75 54.48 +/-14.81 0.000% * 0.0438% (0.06 0.02 0.02) = 0.000% HA MET 126 - HB2 GLU- 10 62.05 +/-15.47 0.000% * 0.0490% (0.06 0.02 0.02) = 0.000% HA MET 118 - HB2 GLU- 10 46.60 +/-10.22 0.000% * 0.0169% (0.02 0.02 0.02) = 0.000% HA CYS 123 - HB2 GLU- 10 54.73 +/-13.90 0.000% * 0.0203% (0.03 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.943, support = 4.59, residual support = 111.2: * O QG1 VAL 47 - HB VAL 47 2.12 +/- 0.01 96.910% * 94.8371% (0.94 4.59 111.20) = 99.990% kept QG2 VAL 40 - HB3 GLU- 75 4.11 +/- 0.15 1.902% * 0.2528% (0.58 0.02 33.19) = 0.005% QD1 LEU 67 - HB VAL 47 4.89 +/- 0.57 0.878% * 0.4173% (0.95 0.02 0.02) = 0.004% QD1 LEU 67 - HB3 GLU- 75 7.09 +/- 0.37 0.075% * 0.2620% (0.60 0.02 0.46) = 0.000% QG1 VAL 80 - HB3 GLU- 75 7.65 +/- 1.48 0.080% * 0.1799% (0.41 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 47 8.19 +/- 0.92 0.036% * 0.2866% (0.65 0.02 0.02) = 0.000% QG2 VAL 40 - HB VAL 47 8.72 +/- 0.39 0.021% * 0.4027% (0.92 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 GLU- 75 9.59 +/- 0.62 0.012% * 0.2596% (0.59 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 GLU- 75 8.55 +/- 0.59 0.025% * 0.1275% (0.29 0.02 0.02) = 0.000% QG2 VAL 80 - HB VAL 47 9.46 +/- 0.55 0.013% * 0.2031% (0.46 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 GLU- 75 8.13 +/- 0.27 0.032% * 0.0809% (0.18 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 GLU- 56 10.32 +/- 0.78 0.008% * 0.1040% (0.24 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 47 11.47 +/- 0.42 0.004% * 0.1288% (0.29 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 GLU- 56 14.14 +/- 1.04 0.001% * 0.1050% (0.24 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 47 18.87 +/- 0.87 0.000% * 0.4027% (0.92 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 GLU- 75 19.62 +/- 0.44 0.000% * 0.2528% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 GLU- 56 22.42 +/- 5.79 0.001% * 0.0394% (0.09 0.02 0.02) = 0.000% QG2 VAL 40 - HB2 GLU- 56 20.00 +/- 0.99 0.000% * 0.1013% (0.23 0.02 0.02) = 0.000% QG1 VAL 80 - HB2 GLU- 56 19.25 +/- 0.89 0.000% * 0.0721% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 GLU- 56 33.47 +/- 9.29 0.000% * 0.1040% (0.24 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 GLU- 56 20.57 +/- 1.08 0.000% * 0.0511% (0.12 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 GLU- 56 20.69 +/- 2.07 0.000% * 0.0324% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 47 27.95 +/- 3.95 0.000% * 0.1566% (0.36 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 GLU- 56 26.70 +/- 1.31 0.000% * 0.1013% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 47 39.94 +/- 8.34 0.000% * 0.4136% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 GLU- 75 44.95 +/-10.32 0.000% * 0.2596% (0.59 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 47 45.49 +/-11.46 0.000% * 0.1423% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 GLU- 75 32.25 +/- 3.66 0.000% * 0.0983% (0.22 0.02 0.02) = 0.000% QG2 VAL 125 - HB3 GLU- 75 49.06 +/-13.81 0.000% * 0.0894% (0.20 0.02 0.02) = 0.000% QG2 VAL 125 - HB2 GLU- 56 41.23 +/- 9.71 0.000% * 0.0358% (0.08 0.02 0.02) = 0.000% Distance limit 4.47 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 = 0.57, support = 3.33, residual support = 33.1: QG1 VAL 40 - HB3 GLU- 75 2.22 +/- 0.14 79.824% * 91.5398% (0.57 3.33 33.19) = 99.804% kept QG2 VAL 65 - HB VAL 47 3.17 +/- 0.69 18.317% * 0.7264% (0.75 0.02 2.04) = 0.182% HG3 LYS+ 44 - HB3 GLU- 75 4.98 +/- 0.65 0.805% * 0.6002% (0.62 0.02 0.02) = 0.007% * HG3 LYS+ 44 - HB VAL 47 5.75 +/- 0.79 0.359% * 0.7378% (0.77 0.02 19.26) = 0.004% QG2 ILE 48 - HB VAL 47 6.27 +/- 0.25 0.161% * 0.4478% (0.47 0.02 34.53) = 0.001% HG3 LYS+ 66 - HB3 GLU- 75 6.89 +/- 0.82 0.115% * 0.6002% (0.62 0.02 0.02) = 0.001% QG1 VAL 40 - HB VAL 47 7.14 +/- 0.70 0.083% * 0.6750% (0.70 0.02 0.02) = 0.001% HG LEU 74 - HB3 GLU- 75 6.12 +/- 0.17 0.183% * 0.2981% (0.31 0.02 35.43) = 0.001% QG2 VAL 65 - HB3 GLU- 75 7.80 +/- 0.52 0.042% * 0.5910% (0.61 0.02 0.02) = 0.000% QD1 ILE 68 - HB3 GLU- 75 8.44 +/- 0.61 0.029% * 0.5653% (0.59 0.02 0.02) = 0.000% QD1 ILE 68 - HB VAL 47 10.11 +/- 0.95 0.011% * 0.6948% (0.72 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB VAL 47 10.29 +/- 0.70 0.009% * 0.7378% (0.77 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 47 9.10 +/- 0.63 0.018% * 0.2935% (0.30 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 47 10.45 +/- 0.80 0.008% * 0.3664% (0.38 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 GLU- 75 12.36 +/- 0.31 0.003% * 0.3643% (0.38 0.02 0.02) = 0.000% QG2 ILE 101 - HB2 GLU- 56 9.78 +/- 1.36 0.016% * 0.0328% (0.03 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 GLU- 75 12.76 +/- 0.32 0.002% * 0.2387% (0.25 0.02 0.02) = 0.000% QG2 ILE 48 - HB2 GLU- 56 10.64 +/- 1.38 0.009% * 0.0500% (0.05 0.02 0.02) = 0.000% QG2 VAL 65 - HB2 GLU- 56 11.58 +/- 0.83 0.004% * 0.0812% (0.08 0.02 0.02) = 0.000% QD1 ILE 68 - HB2 GLU- 56 16.50 +/- 1.98 0.001% * 0.0777% (0.08 0.02 0.02) = 0.000% QG1 VAL 40 - HB2 GLU- 56 18.36 +/- 0.99 0.000% * 0.0754% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 44 - HB2 GLU- 56 19.14 +/- 0.85 0.000% * 0.0825% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 GLU- 56 19.72 +/- 1.26 0.000% * 0.0825% (0.09 0.02 0.02) = 0.000% HG LEU 74 - HB2 GLU- 56 22.47 +/- 1.53 0.000% * 0.0409% (0.04 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 2171 (0.11, 2.15, 31.19 ppm): 3 chemical-shift based assignments, quality = 0.784, support = 4.59, residual support = 111.2: * O T QG2 VAL 47 - HB VAL 47 2.12 +/- 0.02 99.978% * 99.6116% (0.78 4.59 111.20) = 100.000% kept T QG2 VAL 47 - HB3 GLU- 75 9.05 +/- 0.48 0.018% * 0.3440% (0.62 0.02 0.02) = 0.000% T QG2 VAL 47 - HB2 GLU- 56 11.47 +/- 0.91 0.005% * 0.0445% (0.08 0.02 0.02) = 0.000% Distance limit 4.56 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 = 2.23, residual support = 3.81: * HN LYS+ 108 - HB3 GLU- 107 3.50 +/- 0.25 99.942% * 92.3682% (0.19 2.23 3.81) = 100.000% kept HN GLY 71 - HB3 GLU- 75 13.00 +/- 0.26 0.040% * 0.3220% (0.07 0.02 0.02) = 0.000% HN GLY 71 - HB2 HIS+ 14 22.11 +/- 2.91 0.002% * 2.0890% (0.48 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLU- 10 20.72 +/- 2.02 0.003% * 1.4472% (0.33 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLU- 107 29.28 +/- 3.92 0.001% * 1.8074% (0.42 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLU- 56 19.85 +/- 4.89 0.010% * 0.0632% (0.01 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLU- 56 23.87 +/- 1.90 0.001% * 0.1382% (0.03 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLU- 10 34.43 +/- 4.28 0.000% * 0.6619% (0.15 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLU- 75 26.83 +/- 2.14 0.001% * 0.1473% (0.03 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 HIS+ 14 39.54 +/- 3.30 0.000% * 0.9555% (0.22 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2173 (8.29, 1.93, 30.53 ppm): 24 chemical-shift based assignments, quality = 0.751, support = 0.0156, residual support = 0.0156: HN ASP- 28 - HB2 GLU- 10 7.88 +/- 2.75 50.666% * 13.4740% (0.96 0.02 0.02) = 77.957% kept HN ALA 91 - HB2 GLU- 10 13.90 +/- 4.05 8.359% * 10.8855% (0.78 0.02 0.02) = 10.390% HN ASN 89 - HB2 GLU- 10 14.41 +/- 3.56 4.830% * 9.8715% (0.71 0.02 0.02) = 5.445% HN ASP- 28 - HB3 ARG+ 53 7.62 +/- 0.88 31.503% * 1.4675% (0.10 0.02 0.02) = 5.279% HN VAL 99 - HB3 GLN 102 12.26 +/- 0.26 1.932% * 1.1933% (0.09 0.02 0.02) = 0.263% HN VAL 99 - HB2 GLU- 75 13.45 +/- 0.30 1.142% * 1.7728% (0.13 0.02 0.02) = 0.231% HN VAL 99 - HB2 GLU- 10 15.24 +/- 1.67 0.491% * 3.7797% (0.27 0.02 0.02) = 0.212% HN ASP- 28 - HB2 GLU- 75 21.20 +/- 0.51 0.077% * 6.3197% (0.45 0.02 0.02) = 0.055% HN ASP- 28 - HB3 GLN 102 20.43 +/- 0.35 0.097% * 4.2540% (0.30 0.02 0.02) = 0.047% HN VAL 99 - HD3 LYS+ 63 17.90 +/- 1.03 0.212% * 1.2251% (0.09 0.02 0.02) = 0.030% HN VAL 99 - HB3 ARG+ 53 15.41 +/- 0.59 0.503% * 0.4117% (0.03 0.02 0.02) = 0.024% HN ASP- 28 - HD3 LYS+ 63 24.65 +/- 0.88 0.031% * 4.3672% (0.31 0.02 0.02) = 0.015% HN ALA 91 - HB2 GLU- 75 26.36 +/- 0.91 0.022% * 5.1056% (0.36 0.02 0.02) = 0.013% HN ASN 89 - HB2 GLU- 75 26.64 +/- 1.09 0.019% * 4.6300% (0.33 0.02 0.02) = 0.010% HN ASP- 28 - HB3 GLU- 109 29.17 +/- 3.63 0.012% * 5.5654% (0.40 0.02 0.02) = 0.008% HN VAL 99 - HB3 GLU- 109 26.91 +/- 3.58 0.034% * 1.5612% (0.11 0.02 0.02) = 0.006% HN ALA 91 - HB3 ARG+ 53 24.66 +/- 1.60 0.026% * 1.1856% (0.08 0.02 0.02) = 0.004% HN ASN 89 - HB3 ARG+ 53 25.09 +/- 2.52 0.024% * 1.0752% (0.08 0.02 0.02) = 0.003% HN ALA 91 - HB3 GLN 102 33.20 +/- 0.97 0.005% * 3.4368% (0.25 0.02 0.02) = 0.002% HN ALA 91 - HD3 LYS+ 63 35.45 +/- 1.47 0.004% * 3.5282% (0.25 0.02 0.02) = 0.001% HN ASN 89 - HB3 GLN 102 34.48 +/- 1.27 0.004% * 3.1166% (0.22 0.02 0.02) = 0.001% HN ASN 89 - HD3 LYS+ 63 35.21 +/- 1.61 0.004% * 3.1995% (0.23 0.02 0.02) = 0.001% HN ALA 91 - HB3 GLU- 109 45.45 +/- 3.62 0.001% * 4.4962% (0.32 0.02 0.02) = 0.000% HN ASN 89 - HB3 GLU- 109 45.56 +/- 4.69 0.001% * 4.0774% (0.29 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 19 structures by 3.31 A, eliminated. Peak unassigned. Peak 2174 (7.03, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2175 (6.98, 3.03, 30.53 ppm): 1 chemical-shift based assignment, quality = 0.597, support = 0.02, residual support = 0.02: HD22 ASN 57 - HB3 HIS+ 14 26.98 +/- 3.32 100.000% *100.0000% (0.60 0.02 0.02) = 100.000% kept Distance limit 4.73 A violated in 20 structures by 22.25 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 = 0.0402, support = 0.0197, residual support = 0.53: HA ASN 15 - HB3 HIS+ 14 5.13 +/- 0.57 97.997% * 56.4090% (0.04 0.02 0.54) = 98.445% kept HA LYS+ 20 - HB3 HIS+ 14 10.95 +/- 1.92 2.003% * 43.5910% (0.03 0.02 0.02) = 1.555% Distance limit 4.58 A violated in 15 structures by 0.59 A, eliminated. Peak unassigned. Peak 2178 (4.58, 3.03, 30.52 ppm): 4 chemical-shift based assignments, quality = 0.145, support = 0.019, residual support = 0.019: HA LEU 17 - HB3 HIS+ 14 7.75 +/- 2.11 98.227% * 6.6640% (0.15 0.02 0.02) = 94.834% kept HA ASP- 25 - HB3 HIS+ 14 19.88 +/- 2.48 1.383% * 14.7325% (0.34 0.02 0.02) = 2.952% HA LYS+ 72 - HB3 HIS+ 14 25.77 +/- 2.73 0.229% * 38.7341% (0.89 0.02 0.02) = 1.284% HA LYS+ 78 - HB3 HIS+ 14 25.00 +/- 2.15 0.161% * 39.8694% (0.91 0.02 0.02) = 0.930% Distance limit 3.74 A violated in 20 structures by 4.01 A, eliminated. Peak unassigned. Peak 2179 (4.27, 2.11, 30.73 ppm): 66 chemical-shift based assignments, quality = 0.608, support = 3.02, residual support = 28.0: * O HA GLU- 56 - HB2 GLU- 56 2.72 +/- 0.23 41.001% * 76.2593% (0.78 3.87 35.76) = 78.240% kept O HA GLU- 75 - HB3 GLU- 75 2.55 +/- 0.06 57.800% * 15.0423% (0.59 1.00 29.13) = 21.756% HA ASN 76 - HB3 GLU- 75 5.69 +/- 0.07 0.478% * 0.2057% (0.41 0.02 0.02) = 0.002% HA GLU- 54 - HB2 GLU- 56 7.09 +/- 1.66 0.531% * 0.0609% (0.12 0.02 0.02) = 0.001% HA PRO 52 - HB2 GLU- 56 9.43 +/- 1.14 0.028% * 0.3642% (0.72 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 75 11.83 +/- 0.43 0.006% * 0.3069% (0.60 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 56 10.95 +/- 0.56 0.010% * 0.1346% (0.26 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 56 13.62 +/- 3.00 0.006% * 0.0834% (0.16 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 75 15.08 +/- 0.38 0.001% * 0.2936% (0.58 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 56 16.41 +/- 0.83 0.001% * 0.3807% (0.75 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 56 19.57 +/- 4.67 0.001% * 0.2710% (0.53 0.02 0.02) = 0.000% HA PRO 59 - HB VAL 47 8.97 +/- 0.82 0.036% * 0.0072% (0.01 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 47 10.65 +/- 0.65 0.013% * 0.0194% (0.04 0.02 0.02) = 0.000% HA THR 106 - HB2 GLU- 56 18.52 +/- 3.96 0.002% * 0.1346% (0.26 0.02 0.02) = 0.000% HA GLU- 64 - HB VAL 47 10.75 +/- 0.83 0.011% * 0.0203% (0.04 0.02 0.02) = 0.000% HB3 SER 49 - HB VAL 47 8.42 +/- 0.28 0.046% * 0.0045% (0.01 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 75 15.04 +/- 0.52 0.001% * 0.1085% (0.21 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLU- 75 13.25 +/- 0.30 0.003% * 0.0491% (0.10 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 75 18.33 +/- 0.48 0.000% * 0.2852% (0.56 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 75 18.66 +/- 0.29 0.000% * 0.2936% (0.58 0.02 0.02) = 0.000% HA GLU- 75 - HB VAL 47 12.01 +/- 0.61 0.006% * 0.0199% (0.04 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 56 19.60 +/- 5.10 0.002% * 0.0609% (0.12 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 56 20.18 +/- 3.39 0.000% * 0.2234% (0.44 0.02 0.02) = 0.000% HA GLU- 56 - HB VAL 47 13.14 +/- 1.67 0.004% * 0.0211% (0.04 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 75 20.53 +/- 0.47 0.000% * 0.2936% (0.58 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 56 18.69 +/- 3.83 0.001% * 0.0609% (0.12 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 75 22.24 +/- 1.16 0.000% * 0.3180% (0.63 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 17.15 +/- 0.64 0.001% * 0.0672% (0.13 0.02 0.02) = 0.000% HA ARG+ 84 - HB VAL 47 14.14 +/- 0.94 0.002% * 0.0194% (0.04 0.02 0.02) = 0.000% HA VAL 94 - HB2 GLU- 56 25.06 +/- 1.39 0.000% * 0.3538% (0.70 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 56 25.12 +/- 1.29 0.000% * 0.3642% (0.72 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 56 25.38 +/- 1.05 0.000% * 0.3732% (0.73 0.02 0.02) = 0.000% HA VAL 94 - HB VAL 47 16.42 +/- 0.82 0.001% * 0.0189% (0.04 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 75 25.89 +/- 2.40 0.000% * 0.2185% (0.43 0.02 0.02) = 0.000% HA ASN 76 - HB VAL 47 15.82 +/- 0.67 0.001% * 0.0136% (0.03 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 75 25.84 +/- 0.81 0.000% * 0.2057% (0.41 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 75 23.56 +/- 1.57 0.000% * 0.1085% (0.21 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 56 28.89 +/- 1.25 0.000% * 0.3642% (0.72 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 26.38 +/- 1.39 0.000% * 0.1801% (0.35 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 56 36.73 +/- 9.01 0.000% * 0.2710% (0.53 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 56 28.30 +/- 1.36 0.000% * 0.2552% (0.50 0.02 0.02) = 0.000% HA SER 85 - HB VAL 47 18.40 +/- 0.95 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% HA LEU 90 - HB2 GLU- 56 30.07 +/- 1.73 0.000% * 0.2552% (0.50 0.02 0.02) = 0.000% HA GLU- 54 - HB VAL 47 14.89 +/- 0.78 0.002% * 0.0033% (0.01 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 75 23.39 +/- 1.11 0.000% * 0.0491% (0.10 0.02 0.02) = 0.000% HA VAL 122 - HB2 GLU- 56 41.79 +/-10.65 0.000% * 0.2865% (0.56 0.02 0.02) = 0.000% HA ALA 11 - HB VAL 47 19.13 +/- 1.50 0.000% * 0.0119% (0.02 0.02 0.02) = 0.000% HA ASP- 36 - HB VAL 47 15.17 +/- 0.54 0.001% * 0.0033% (0.01 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 23.98 +/- 0.67 0.000% * 0.0491% (0.10 0.02 0.02) = 0.000% HA GLU- 10 - HB VAL 47 16.22 +/- 1.39 0.001% * 0.0033% (0.01 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 47.84 +/-11.43 0.000% * 0.2185% (0.43 0.02 0.02) = 0.000% HB3 CYS 121 - HB2 GLU- 56 40.24 +/- 9.12 0.000% * 0.1769% (0.35 0.02 0.02) = 0.000% HA GLU- 107 - HB VAL 47 22.81 +/- 2.37 0.000% * 0.0145% (0.03 0.02 0.02) = 0.000% HA ASP- 36 - HB2 GLU- 56 28.28 +/- 1.29 0.000% * 0.0609% (0.12 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 75 27.83 +/- 2.07 0.000% * 0.0491% (0.10 0.02 0.02) = 0.000% HA CYS 121 - HB2 GLU- 56 40.00 +/- 9.49 0.000% * 0.1218% (0.24 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 75 52.18 +/-13.93 0.000% * 0.2309% (0.45 0.02 0.02) = 0.000% HA LEU 90 - HB VAL 47 22.96 +/- 1.16 0.000% * 0.0136% (0.03 0.02 0.02) = 0.000% HA THR 106 - HB VAL 47 21.01 +/- 1.61 0.000% * 0.0072% (0.01 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 GLU- 75 50.86 +/-12.34 0.000% * 0.1426% (0.28 0.02 0.02) = 0.000% HA CYS 121 - HB3 GLU- 75 50.68 +/-12.38 0.000% * 0.0982% (0.19 0.02 0.02) = 0.000% HA LYS+ 108 - HB VAL 47 24.07 +/- 2.88 0.000% * 0.0033% (0.01 0.02 0.02) = 0.000% HA VAL 122 - HB VAL 47 47.53 +/-11.55 0.000% * 0.0153% (0.03 0.02 0.02) = 0.000% HA ASN 119 - HB VAL 47 42.96 +/- 9.05 0.000% * 0.0145% (0.03 0.02 0.02) = 0.000% HB3 CYS 121 - HB VAL 47 46.13 +/- 9.75 0.000% * 0.0094% (0.02 0.02 0.02) = 0.000% HA CYS 121 - HB VAL 47 45.92 +/- 9.98 0.000% * 0.0065% (0.01 0.02 0.02) = 0.000% Distance limit 4.82 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 = 0.57, support = 2.32, residual support = 12.4: * O T HA GLU- 10 - HB2 GLU- 10 2.69 +/- 0.17 87.874% * 76.1833% (0.57 2.32 12.39) = 99.953% kept HA GLU- 54 - HB3 ARG+ 53 4.46 +/- 0.30 4.960% * 0.3835% (0.33 0.02 45.52) = 0.028% HA ALA 11 - HB2 GLU- 10 5.62 +/- 0.56 1.683% * 0.3004% (0.26 0.02 5.70) = 0.008% T HA ASN 76 - HB2 GLU- 75 4.45 +/- 0.21 4.596% * 0.0753% (0.07 0.02 0.02) = 0.005% T HA GLU- 12 - HB2 GLU- 10 7.63 +/- 0.91 0.311% * 0.5020% (0.44 0.02 0.02) = 0.002% HA GLU- 10 - HB3 ARG+ 53 11.55 +/- 4.13 0.321% * 0.3835% (0.33 0.02 0.02) = 0.002% HA PRO 59 - HB3 GLN 102 9.66 +/- 0.67 0.046% * 0.3969% (0.35 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 10 13.85 +/- 3.84 0.022% * 0.6554% (0.57 0.02 0.02) = 0.000% HA ALA 11 - HB3 ARG+ 53 12.46 +/- 3.74 0.064% * 0.1758% (0.15 0.02 0.02) = 0.000% HA PRO 59 - HD3 LYS+ 63 11.11 +/- 0.89 0.021% * 0.4602% (0.40 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 75 10.32 +/- 0.54 0.031% * 0.2189% (0.19 0.02 0.02) = 0.000% HA ALA 42 - HD3 LYS+ 63 13.78 +/- 0.78 0.005% * 0.7051% (0.61 0.02 0.02) = 0.000% HA SER 49 - HB3 ARG+ 53 13.03 +/- 0.49 0.007% * 0.4276% (0.37 0.02 0.02) = 0.000% HA GLU- 12 - HB3 ARG+ 53 14.70 +/- 3.24 0.008% * 0.2938% (0.26 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 10 16.96 +/- 2.23 0.002% * 0.7308% (0.64 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLN 102 15.97 +/- 2.13 0.008% * 0.1893% (0.16 0.02 0.02) = 0.000% HA SER 49 - HD3 LYS+ 63 16.43 +/- 1.08 0.002% * 0.7114% (0.62 0.02 0.02) = 0.000% HA ASN 76 - HD3 LYS+ 63 14.83 +/- 2.09 0.005% * 0.2427% (0.21 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ARG+ 53 14.16 +/- 0.75 0.004% * 0.2008% (0.17 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLN 102 18.16 +/- 2.00 0.002% * 0.5502% (0.48 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 10 16.57 +/- 1.89 0.002% * 0.3431% (0.30 0.02 0.02) = 0.000% HA GLU- 109 - HD3 LYS+ 63 21.08 +/- 3.05 0.001% * 0.6729% (0.59 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLN 102 20.26 +/- 2.95 0.001% * 0.5803% (0.50 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLN 102 18.04 +/- 1.05 0.001% * 0.6080% (0.53 0.02 0.02) = 0.000% HA SER 49 - HB3 GLN 102 18.06 +/- 0.84 0.001% * 0.6135% (0.53 0.02 0.02) = 0.000% HA LYS+ 108 - HD3 LYS+ 63 19.64 +/- 2.46 0.001% * 0.6380% (0.55 0.02 0.02) = 0.000% HA PRO 59 - HB3 ARG+ 53 16.32 +/- 0.79 0.002% * 0.2766% (0.24 0.02 0.02) = 0.000% HB3 SER 49 - HD3 LYS+ 63 17.55 +/- 1.35 0.001% * 0.3340% (0.29 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLN 102 15.96 +/- 1.11 0.002% * 0.2093% (0.18 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 10 19.91 +/- 1.05 0.001% * 0.7243% (0.63 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 75 15.67 +/- 0.61 0.002% * 0.1429% (0.12 0.02 0.02) = 0.000% HA GLU- 107 - HD3 LYS+ 63 17.77 +/- 1.96 0.001% * 0.2196% (0.19 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLN 102 20.35 +/- 0.98 0.001% * 0.5502% (0.48 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 10 21.41 +/- 2.26 0.000% * 0.4728% (0.41 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 75 18.40 +/- 0.49 0.001% * 0.2209% (0.19 0.02 0.02) = 0.000% T HA ASP- 82 - HB2 GLU- 75 14.85 +/- 0.31 0.003% * 0.0551% (0.05 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLN 102 19.97 +/- 0.87 0.001% * 0.2881% (0.25 0.02 0.02) = 0.000% T HA ASP- 82 - HB2 GLU- 10 19.94 +/- 2.71 0.001% * 0.1822% (0.16 0.02 0.02) = 0.000% HA ALA 42 - HB3 ARG+ 53 21.76 +/- 0.34 0.000% * 0.4239% (0.37 0.02 0.02) = 0.000% HA GLU- 54 - HD3 LYS+ 63 24.92 +/- 0.99 0.000% * 0.6380% (0.55 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 18.55 +/- 0.79 0.001% * 0.1037% (0.09 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 ARG+ 53 26.77 +/- 4.69 0.000% * 0.3835% (0.33 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ARG+ 53 26.96 +/- 4.65 0.000% * 0.4045% (0.35 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLN 102 27.01 +/- 2.11 0.000% * 0.5502% (0.48 0.02 0.02) = 0.000% HA ASN 119 - HD3 LYS+ 63 40.81 +/-10.58 0.000% * 0.2196% (0.19 0.02 0.02) = 0.000% HA GLU- 10 - HD3 LYS+ 63 29.71 +/- 1.55 0.000% * 0.6380% (0.55 0.02 0.02) = 0.000% T HA GLU- 10 - HB2 GLU- 75 24.75 +/- 1.20 0.000% * 0.1981% (0.17 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 75 25.01 +/- 0.70 0.000% * 0.1981% (0.17 0.02 0.02) = 0.000% T HA ASN 76 - HB2 GLU- 10 26.93 +/- 1.46 0.000% * 0.2493% (0.22 0.02 0.02) = 0.000% HA ASP- 82 - HD3 LYS+ 63 25.70 +/- 1.35 0.000% * 0.1774% (0.15 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ARG+ 53 26.78 +/- 4.26 0.000% * 0.1320% (0.11 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 GLU- 10 34.49 +/- 4.68 0.000% * 0.6554% (0.57 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 10 34.84 +/- 4.77 0.000% * 0.6913% (0.60 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 GLU- 75 27.84 +/- 2.30 0.000% * 0.1981% (0.17 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLN 102 25.85 +/- 0.91 0.000% * 0.1530% (0.13 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLN 102 41.25 +/-10.76 0.000% * 0.1893% (0.16 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 75 29.23 +/- 2.80 0.000% * 0.2089% (0.18 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLN 102 31.73 +/- 1.50 0.000% * 0.4214% (0.37 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLN 102 29.64 +/- 1.93 0.000% * 0.2522% (0.22 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 GLU- 75 25.80 +/- 2.74 0.000% * 0.0682% (0.06 0.02 0.02) = 0.000% HA GLU- 12 - HD3 LYS+ 63 35.18 +/- 1.44 0.000% * 0.4886% (0.42 0.02 0.02) = 0.000% HA ALA 11 - HD3 LYS+ 63 32.69 +/- 1.63 0.000% * 0.2924% (0.25 0.02 0.02) = 0.000% HA ASN 119 - HB3 ARG+ 53 40.86 +/- 9.99 0.000% * 0.1320% (0.11 0.02 0.02) = 0.000% T HA GLU- 12 - HB2 GLU- 75 29.74 +/- 1.38 0.000% * 0.1517% (0.13 0.02 0.02) = 0.000% HA ASP- 82 - HB3 ARG+ 53 27.97 +/- 1.04 0.000% * 0.1066% (0.09 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 75 27.72 +/- 1.42 0.000% * 0.0908% (0.08 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 GLU- 10 33.99 +/- 4.05 0.000% * 0.2256% (0.20 0.02 0.02) = 0.000% HA ASN 76 - HB3 ARG+ 53 30.04 +/- 0.57 0.000% * 0.1459% (0.13 0.02 0.02) = 0.000% T HA ASN 119 - HB2 GLU- 75 48.09 +/-11.83 0.000% * 0.0682% (0.06 0.02 0.02) = 0.000% T HA ASN 119 - HB2 GLU- 10 48.70 +/-10.83 0.000% * 0.2256% (0.20 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.547, support = 2.66, residual support = 10.1: O T HG3 GLU- 107 - HB3 GLU- 107 2.68 +/- 0.24 38.185% * 77.9716% (0.55 2.67 10.18) = 99.588% kept * O T HG3 GLU- 75 - HB3 GLU- 75 2.45 +/- 0.24 60.297% * 0.1997% (0.19 0.02 29.13) = 0.403% HB3 ASN 15 - HB3 GLU- 10 6.75 +/- 1.64 1.067% * 0.1697% (0.16 0.02 0.02) = 0.006% HB2 LYS+ 44 - HB3 GLU- 75 6.34 +/- 0.54 0.223% * 0.1480% (0.14 0.02 0.02) = 0.001% HB3 ASN 15 - HB2 HIS+ 14 6.70 +/- 0.52 0.161% * 0.1670% (0.16 0.02 0.54) = 0.001% T HG3 GLU- 54 - HB3 GLU- 10 11.81 +/- 3.68 0.040% * 0.6268% (0.59 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 GLU- 107 15.81 +/- 3.14 0.004% * 0.9970% (0.94 0.02 0.02) = 0.000% HB3 PRO 112 - HB3 GLU- 107 15.91 +/- 2.98 0.003% * 1.0295% (0.97 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 75 10.07 +/- 0.72 0.013% * 0.1927% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 GLU- 107 28.46 +/- 6.46 0.002% * 1.0112% (0.95 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 10 16.26 +/- 1.86 0.001% * 0.9165% (0.86 0.02 0.02) = 0.000% T HG3 GLU- 54 - HB2 HIS+ 14 16.27 +/- 1.94 0.001% * 0.6170% (0.58 0.02 0.02) = 0.000% HB VAL 80 - HB2 HIS+ 14 18.84 +/- 2.27 0.000% * 0.9023% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB3 GLU- 107 21.41 +/- 2.72 0.000% * 0.7491% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB3 GLU- 10 20.84 +/- 1.04 0.000% * 0.7036% (0.66 0.02 0.02) = 0.000% T HG3 GLU- 75 - HB3 GLU- 107 25.31 +/- 3.30 0.000% * 1.0112% (0.95 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 GLU- 107 25.69 +/- 5.75 0.000% * 0.1807% (0.17 0.02 0.02) = 0.000% T HG3 GLU- 54 - HB3 GLU- 107 25.38 +/- 4.27 0.000% * 0.6674% (0.63 0.02 0.02) = 0.000% T HG3 GLU- 75 - HB3 GLU- 10 24.93 +/- 1.46 0.000% * 0.9497% (0.89 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 HIS+ 14 25.12 +/- 1.80 0.000% * 0.6926% (0.65 0.02 0.02) = 0.000% T HG3 GLU- 75 - HB2 HIS+ 14 28.32 +/- 2.11 0.000% * 0.9349% (0.88 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 107 31.33 +/- 2.82 0.000% * 0.9759% (0.92 0.02 0.02) = 0.000% T HG3 GLU- 54 - HB3 GLU- 75 23.18 +/- 1.75 0.000% * 0.1318% (0.12 0.02 0.02) = 0.000% T HG3 GLU- 107 - HB3 GLU- 75 26.08 +/- 2.87 0.000% * 0.1154% (0.11 0.02 0.02) = 0.000% HB3 PRO 112 - HB3 GLU- 10 38.93 +/- 6.31 0.000% * 0.9669% (0.91 0.02 0.02) = 0.000% T HG2 PRO 112 - HB3 GLU- 10 38.60 +/- 5.80 0.000% * 0.9364% (0.88 0.02 0.02) = 0.000% T HG3 GLU- 107 - HB3 GLU- 10 34.49 +/- 4.45 0.000% * 0.5485% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 GLU- 10 45.97 +/- 9.65 0.000% * 0.9497% (0.89 0.02 0.02) = 0.000% HB3 PRO 112 - HB3 GLU- 75 34.60 +/- 5.67 0.000% * 0.2033% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 GLU- 75 44.69 +/-10.59 0.000% * 0.1997% (0.19 0.02 0.02) = 0.000% T HG2 PRO 112 - HB3 GLU- 75 34.29 +/- 5.60 0.000% * 0.1969% (0.19 0.02 0.02) = 0.000% HB3 PRO 112 - HB2 HIS+ 14 44.01 +/- 6.53 0.000% * 0.9519% (0.90 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 HIS+ 14 43.65 +/- 6.12 0.000% * 0.9218% (0.87 0.02 0.02) = 0.000% T HG3 GLU- 107 - HB2 HIS+ 14 39.46 +/- 3.45 0.000% * 0.5400% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 HIS+ 14 50.76 +/-10.34 0.000% * 0.9349% (0.88 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 75 25.70 +/- 1.12 0.000% * 0.0357% (0.03 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 107 36.96 +/- 2.71 0.000% * 0.1807% (0.17 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 GLU- 75 42.59 +/- 9.28 0.000% * 0.0357% (0.03 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 GLU- 10 43.75 +/- 8.62 0.000% * 0.1697% (0.16 0.02 0.02) = 0.000% HB3 PRO 116 - HB2 HIS+ 14 48.39 +/- 9.46 0.000% * 0.1670% (0.16 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.07 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 = 0.296, support = 1.89, residual support = 19.0: * O T HG3 GLN 102 - HB3 GLN 102 2.68 +/- 0.22 29.474% * 55.9762% (0.51 3.25 32.59) = 58.226% kept O HG3 GLU- 10 - HB2 GLU- 10 2.48 +/- 0.20 44.357% * 26.5910% (0.41 1.93 12.39) = 41.627% O HG3 GLU- 109 - HB3 GLU- 109 2.89 +/- 0.22 17.971% * 0.1180% (0.17 0.02 11.32) = 0.075% T HG3 GLN 16 - HB2 GLU- 10 6.09 +/- 1.89 4.632% * 0.2974% (0.44 0.02 3.67) = 0.049% HB2 PRO 52 - HB2 GLU- 10 8.76 +/- 3.33 0.492% * 0.5455% (0.81 0.02 0.02) = 0.009% HB3 ASN 15 - HB2 GLU- 10 6.96 +/- 1.61 0.575% * 0.1928% (0.28 0.02 0.02) = 0.004% HG3 GLU- 10 - HB3 ARG+ 53 11.44 +/- 5.42 1.221% * 0.0676% (0.10 0.02 0.02) = 0.003% HG2 PRO 112 - HB3 GLU- 109 9.97 +/- 1.96 0.667% * 0.1222% (0.18 0.02 0.02) = 0.003% HB2 PRO 52 - HB3 ARG+ 53 5.32 +/- 0.15 0.447% * 0.1340% (0.20 0.02 24.02) = 0.002% HG3 GLU- 18 - HB2 GLU- 10 10.53 +/- 3.05 0.107% * 0.5602% (0.83 0.02 0.02) = 0.002% HG3 MET 97 - HB2 GLU- 75 9.65 +/- 0.83 0.014% * 0.1957% (0.29 0.02 0.02) = 0.000% T HG3 GLN 102 - HD3 LYS+ 63 11.98 +/- 1.41 0.004% * 0.3062% (0.45 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 GLU- 10 13.19 +/- 1.46 0.002% * 0.5455% (0.81 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 LYS+ 63 12.04 +/- 1.41 0.005% * 0.1861% (0.27 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLN 102 12.59 +/- 0.93 0.003% * 0.3101% (0.46 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 GLU- 75 11.30 +/- 0.79 0.006% * 0.1324% (0.20 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLU- 75 13.27 +/- 1.71 0.003% * 0.2178% (0.32 0.02 0.02) = 0.000% T HG3 MET 97 - HB2 GLU- 10 15.46 +/- 1.79 0.001% * 0.5069% (0.75 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ARG+ 53 12.29 +/- 0.90 0.003% * 0.1245% (0.18 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 ARG+ 53 12.87 +/- 0.28 0.002% * 0.1340% (0.20 0.02 0.02) = 0.000% T HG3 MET 97 - HB3 GLN 102 15.63 +/- 1.04 0.001% * 0.3101% (0.46 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 63 15.26 +/- 0.88 0.001% * 0.2752% (0.41 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 10 18.60 +/- 2.89 0.000% * 0.5069% (0.75 0.02 0.02) = 0.000% T HG3 GLN 16 - HB3 ARG+ 53 13.69 +/- 1.53 0.002% * 0.0731% (0.11 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 GLU- 75 15.62 +/- 0.67 0.001% * 0.2106% (0.31 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 ARG+ 53 13.98 +/- 2.74 0.003% * 0.0474% (0.07 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLN 102 19.56 +/- 2.79 0.000% * 0.3336% (0.49 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 GLN 102 16.67 +/- 1.28 0.001% * 0.2097% (0.31 0.02 0.02) = 0.000% HB2 GLU- 50 - HD3 LYS+ 63 17.39 +/- 0.90 0.000% * 0.2962% (0.44 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLN 102 18.00 +/- 1.12 0.000% * 0.3336% (0.49 0.02 0.02) = 0.000% T HG3 MET 97 - HD3 LYS+ 63 18.12 +/- 1.46 0.000% * 0.2752% (0.41 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 109 21.87 +/- 4.05 0.001% * 0.1220% (0.18 0.02 0.02) = 0.000% HG3 GLU- 109 - HD3 LYS+ 63 20.83 +/- 3.09 0.000% * 0.2962% (0.44 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 75 18.22 +/- 0.49 0.000% * 0.1957% (0.29 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 GLU- 10 20.36 +/- 1.10 0.000% * 0.3428% (0.51 0.02 0.02) = 0.000% HB2 PRO 52 - HB3 GLN 102 20.36 +/- 0.62 0.000% * 0.3336% (0.49 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 109 18.63 +/- 3.75 0.000% * 0.1096% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 LYS+ 63 26.56 +/- 5.46 0.000% * 0.3069% (0.45 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLN 102 26.62 +/- 5.62 0.000% * 0.3457% (0.51 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 GLU- 75 20.26 +/- 0.44 0.000% * 0.2163% (0.32 0.02 0.02) = 0.000% T HG3 MET 97 - HB3 ARG+ 53 19.44 +/- 1.04 0.000% * 0.1245% (0.18 0.02 0.02) = 0.000% T HG3 GLN 102 - HB2 GLU- 10 25.12 +/- 1.76 0.000% * 0.5640% (0.83 0.02 0.02) = 0.000% HB2 PRO 52 - HB2 GLU- 75 21.29 +/- 0.56 0.000% * 0.2106% (0.31 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 ARG+ 53 19.96 +/- 0.94 0.000% * 0.1376% (0.20 0.02 0.02) = 0.000% HB2 PRO 52 - HD3 LYS+ 63 23.25 +/- 0.65 0.000% * 0.2962% (0.44 0.02 0.02) = 0.000% T HG3 GLN 102 - HB3 ARG+ 53 22.32 +/- 1.03 0.000% * 0.1386% (0.20 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 ARG+ 53 20.66 +/- 0.42 0.000% * 0.0842% (0.12 0.02 0.02) = 0.000% HG3 GLN 16 - HB2 GLU- 75 23.17 +/- 1.15 0.000% * 0.1148% (0.17 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLN 102 27.65 +/- 0.77 0.000% * 0.3427% (0.51 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 ARG+ 53 26.35 +/- 4.49 0.000% * 0.1340% (0.20 0.02 0.02) = 0.000% T HG3 GLN 16 - HB3 GLN 102 25.89 +/- 1.45 0.000% * 0.1819% (0.27 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 LYS+ 63 28.10 +/- 0.83 0.000% * 0.3042% (0.45 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 109 26.14 +/- 4.38 0.000% * 0.1180% (0.17 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 75 28.87 +/- 3.28 0.000% * 0.2106% (0.31 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 10 34.38 +/- 5.02 0.000% * 0.5455% (0.81 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ARG+ 53 30.42 +/- 6.64 0.000% * 0.1389% (0.20 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLN 102 27.29 +/- 2.48 0.000% * 0.1683% (0.25 0.02 0.02) = 0.000% HB2 PRO 52 - HB3 GLU- 109 27.08 +/- 4.03 0.000% * 0.1180% (0.17 0.02 0.02) = 0.000% HG3 GLU- 10 - HB2 GLU- 75 25.32 +/- 1.52 0.000% * 0.1062% (0.16 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 GLU- 109 26.28 +/- 3.92 0.000% * 0.0741% (0.11 0.02 0.02) = 0.000% T HG3 MET 126 - HB3 GLN 102 57.52 +/-15.71 0.000% * 0.2768% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 75 34.45 +/- 5.97 0.000% * 0.2182% (0.32 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 10 38.38 +/- 6.02 0.000% * 0.5652% (0.83 0.02 0.02) = 0.000% T HG3 GLN 16 - HD3 LYS+ 63 29.39 +/- 1.21 0.000% * 0.1615% (0.24 0.02 0.02) = 0.000% HG3 GLU- 10 - HD3 LYS+ 63 30.09 +/- 1.99 0.000% * 0.1494% (0.22 0.02 0.02) = 0.000% HB3 ASN 15 - HB2 GLU- 75 27.03 +/- 1.13 0.000% * 0.0744% (0.11 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLN 102 29.47 +/- 1.05 0.000% * 0.1179% (0.17 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 109 31.25 +/- 3.44 0.000% * 0.1096% (0.16 0.02 0.02) = 0.000% T HG3 MET 126 - HB2 GLU- 10 63.42 +/-15.97 0.000% * 0.4526% (0.67 0.02 0.02) = 0.000% HB3 ASN 15 - HD3 LYS+ 63 32.78 +/- 1.22 0.000% * 0.1047% (0.15 0.02 0.02) = 0.000% T HG2 MET 126 - HB3 GLN 102 57.60 +/-15.61 0.000% * 0.0684% (0.10 0.02 0.02) = 0.000% HG3 MET 126 - HB2 GLU- 75 62.96 +/-17.46 0.000% * 0.1748% (0.26 0.02 0.02) = 0.000% T HG3 MET 126 - HD3 LYS+ 63 56.33 +/-15.06 0.000% * 0.2457% (0.36 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 109 35.41 +/- 5.99 0.000% * 0.0595% (0.09 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 109 38.92 +/- 3.85 0.000% * 0.1212% (0.18 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 GLU- 109 36.16 +/- 4.12 0.000% * 0.0643% (0.09 0.02 0.02) = 0.000% T HG2 MET 126 - HB2 GLU- 10 63.46 +/-16.18 0.000% * 0.1119% (0.17 0.02 0.02) = 0.000% T HG3 MET 126 - HB3 ARG+ 53 57.11 +/-13.25 0.000% * 0.1112% (0.16 0.02 0.02) = 0.000% HG2 MET 126 - HB2 GLU- 75 63.03 +/-17.60 0.000% * 0.0432% (0.06 0.02 0.02) = 0.000% T HG2 MET 126 - HD3 LYS+ 63 56.43 +/-15.09 0.000% * 0.0607% (0.09 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 109 38.17 +/- 3.89 0.000% * 0.0417% (0.06 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 109 46.00 +/- 6.13 0.000% * 0.0979% (0.14 0.02 0.02) = 0.000% T HG2 MET 126 - HB3 ARG+ 53 57.19 +/-13.32 0.000% * 0.0275% (0.04 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 109 46.14 +/- 5.76 0.000% * 0.0242% (0.04 0.02 0.02) = 0.000% Distance limit 3.06 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) HB3 GLU- 10 - HB3 GLU- 10 (0.73) * HB3 GLU- 75 - HB3 GLU- 75 (0.07) 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) HB3 GLN 102 - HB3 GLN 102 (0.24) HB2 GLU- 75 - HB2 GLU- 75 (0.13) HB3 ARG+ 53 - HB3 ARG+ 53 (0.07) Peak 2244 (9.08, 1.90, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.791, support = 5.21, residual support = 45.5: * HN GLU- 54 - HB3 ARG+ 53 3.21 +/- 0.12 99.508% * 98.8583% (0.79 5.21 45.52) = 99.999% kept HN LYS+ 66 - HD3 LYS+ 63 10.70 +/- 1.10 0.099% * 0.3318% (0.69 0.02 0.02) = 0.000% HN GLU- 54 - HB2 GLU- 10 11.58 +/- 3.78 0.389% * 0.0418% (0.09 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 ARG+ 53 19.06 +/- 0.52 0.002% * 0.4252% (0.89 0.02 0.02) = 0.000% HN GLU- 54 - HD3 LYS+ 63 24.10 +/- 0.85 0.001% * 0.2962% (0.62 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 GLU- 10 20.52 +/- 1.56 0.002% * 0.0468% (0.10 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 2245 (8.44, 1.90, 30.28 ppm): 20 chemical-shift based assignments, quality = 0.841, support = 5.75, residual support = 55.8: * O HN ARG+ 53 - HB3 ARG+ 53 2.33 +/- 0.19 98.583% * 97.5933% (0.84 5.75 55.84) = 100.000% kept HN LEU 74 - HB2 GLU- 75 5.02 +/- 0.31 1.129% * 0.0189% (0.05 0.02 35.43) = 0.000% HN ARG+ 53 - HB2 GLU- 10 10.40 +/- 3.94 0.284% * 0.0734% (0.18 0.02 0.02) = 0.000% HN LEU 74 - HD3 LYS+ 63 14.72 +/- 1.59 0.002% * 0.2966% (0.74 0.02 0.02) = 0.000% HN GLU- 107 - HD3 LYS+ 63 17.12 +/- 1.70 0.001% * 0.1030% (0.26 0.02 0.02) = 0.000% HN LEU 74 - HB3 ARG+ 53 23.88 +/- 0.64 0.000% * 0.3132% (0.78 0.02 0.02) = 0.000% HN ARG+ 53 - HD3 LYS+ 63 24.75 +/- 0.76 0.000% * 0.3213% (0.80 0.02 0.02) = 0.000% HN LEU 74 - HB2 GLU- 10 21.28 +/- 1.45 0.000% * 0.0678% (0.17 0.02 0.02) = 0.000% HN GLU- 107 - HB3 ARG+ 53 26.25 +/- 4.07 0.000% * 0.1088% (0.27 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 ARG+ 53 36.92 +/- 8.90 0.000% * 0.1468% (0.36 0.02 0.02) = 0.000% HN LYS+ 117 - HD3 LYS+ 63 37.15 +/- 8.71 0.000% * 0.1390% (0.34 0.02 0.02) = 0.000% HN CYS 123 - HD3 LYS+ 63 46.48 +/-13.37 0.000% * 0.3094% (0.77 0.02 0.02) = 0.000% HN CYS 123 - HB3 ARG+ 53 46.93 +/-12.04 0.000% * 0.3267% (0.81 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 GLU- 75 23.96 +/- 0.50 0.000% * 0.0205% (0.05 0.02 0.02) = 0.000% HN GLU- 107 - HB2 GLU- 75 25.04 +/- 2.14 0.000% * 0.0066% (0.02 0.02 0.02) = 0.000% HN GLU- 107 - HB2 GLU- 10 33.41 +/- 3.98 0.000% * 0.0235% (0.06 0.02 0.02) = 0.000% HN CYS 123 - HB2 GLU- 10 54.09 +/-13.84 0.000% * 0.0707% (0.18 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 75 44.40 +/-10.05 0.000% * 0.0089% (0.02 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 10 45.13 +/- 9.19 0.000% * 0.0318% (0.08 0.02 0.02) = 0.000% HN CYS 123 - HB2 GLU- 75 53.62 +/-14.98 0.000% * 0.0197% (0.05 0.02 0.02) = 0.000% Distance limit 4.07 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 = 2.58, residual support = 33.9: * O HG3 LYS+ 20 - HD3 LYS+ 20 2.30 +/- 0.06 100.000% * 99.6997% (0.71 2.58 33.93) = 100.000% kept HG3 LYS+ 20 - HD3 LYS+ 113 38.30 +/- 6.93 0.000% * 0.3003% (0.27 0.02 0.02) = 0.000% Distance limit 4.52 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 = 2.58, residual support = 33.9: * O HG3 LYS+ 20 - HD3 LYS+ 20 2.30 +/- 0.06 100.000% * 99.8941% (0.92 2.58 33.93) = 100.000% kept HG3 LYS+ 20 - HD3 LYS+ 113 38.30 +/- 6.93 0.000% * 0.1059% (0.13 0.02 0.02) = 0.000% Distance limit 4.54 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 = 0.467, support = 4.04, residual support = 41.9: * O HN TRP 51 - HB2 TRP 51 2.44 +/- 0.11 99.741% * 99.8207% (0.47 4.04 41.92) = 100.000% kept HH2 TRP 51 - HB2 TRP 51 6.62 +/- 0.12 0.259% * 0.1793% (0.17 0.02 41.92) = 0.000% Distance limit 4.65 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 = 0.392, support = 4.04, residual support = 41.9: * O HN TRP 51 - HB3 TRP 51 2.97 +/- 0.10 99.566% * 99.6606% (0.39 4.04 41.92) = 99.999% kept HH2 TRP 51 - HB3 TRP 51 7.36 +/- 0.01 0.434% * 0.3394% (0.27 0.02 41.92) = 0.001% Distance limit 4.49 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 = 3.0, residual support = 41.9: * O T HB2 TRP 51 - HB3 TRP 51 1.75 +/- 0.00 100.000% * 98.6795% (0.39 3.00 41.92) = 100.000% kept HB3 SER 69 - HB3 TRP 51 18.80 +/- 0.49 0.000% * 0.6448% (0.38 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 TRP 51 22.43 +/- 0.48 0.000% * 0.6756% (0.40 0.02 0.02) = 0.000% Distance limit 4.16 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 = 3.0, residual support = 41.9: * O T HB3 TRP 51 - HB2 TRP 51 1.75 +/- 0.00 100.000% * 99.2440% (0.31 3.00 41.92) = 100.000% kept HB3 HIS+ 14 - HB2 TRP 51 20.15 +/- 1.85 0.000% * 0.7560% (0.35 0.02 0.02) = 0.000% Distance limit 4.13 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 = 1.5, residual support = 76.0: * O HE3 LYS+ 81 - HD3 LYS+ 81 2.91 +/- 0.17 99.991% * 95.7988% (0.33 1.50 76.04) = 100.000% kept HB3 ASN 57 - HD3 LYS+ 32 18.34 +/- 1.35 0.002% * 0.4325% (0.11 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 32 16.70 +/- 0.85 0.003% * 0.2724% (0.07 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD3 LYS+ 32 17.83 +/- 1.12 0.002% * 0.3957% (0.10 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 81 21.07 +/- 0.79 0.001% * 0.8794% (0.23 0.02 0.02) = 0.000% HB3 ASN 57 - HD3 LYS+ 81 30.22 +/- 1.91 0.000% * 1.3961% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 60 - HD3 LYS+ 32 20.71 +/- 1.43 0.001% * 0.0799% (0.02 0.02 0.02) = 0.000% T HE3 LYS+ 60 - HD3 LYS+ 81 28.27 +/- 1.86 0.000% * 0.2579% (0.07 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 81 58.68 +/-12.96 0.000% * 0.3721% (0.10 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 32 49.08 +/- 9.87 0.000% * 0.1153% (0.03 0.02 0.02) = 0.000% Distance limit 4.28 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 = 4.32, residual support = 30.5: * O HN THR 95 - HB THR 95 2.24 +/- 0.09 99.897% * 99.3043% (0.84 4.32 30.49) = 100.000% kept HN PHE 34 - HB THR 95 7.36 +/- 0.61 0.093% * 0.1351% (0.25 0.02 0.02) = 0.000% HN SER 69 - HB THR 95 10.41 +/- 0.42 0.010% * 0.4857% (0.89 0.02 0.02) = 0.000% HN VAL 62 - HB THR 95 20.07 +/- 0.63 0.000% * 0.0749% (0.14 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.521, support = 6.2, residual support = 104.8: * O HN GLU- 45 - HB2 GLU- 45 3.50 +/- 0.27 94.682% * 95.8960% (0.52 6.21 104.83) = 99.975% kept HN SER 49 - HB2 GLU- 45 6.00 +/- 0.49 4.706% * 0.4704% (0.79 0.02 0.02) = 0.024% HN GLY 58 - HB3 GLU- 54 10.17 +/- 1.67 0.317% * 0.1090% (0.18 0.02 0.02) = 0.000% HN LEU 67 - HB2 GLU- 45 11.83 +/- 0.54 0.069% * 0.3500% (0.59 0.02 0.02) = 0.000% HN GLY 58 - HB2 GLU- 45 13.69 +/- 1.11 0.032% * 0.4080% (0.69 0.02 0.02) = 0.000% HN ALA 11 - HB3 GLU- 54 14.27 +/- 3.81 0.107% * 0.0935% (0.16 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 GLU- 45 14.90 +/- 0.52 0.016% * 0.3500% (0.59 0.02 0.02) = 0.000% HN SER 49 - HB3 GLU- 54 14.83 +/- 0.56 0.018% * 0.1257% (0.21 0.02 0.02) = 0.000% HN VAL 105 - HB2 GLU- 45 18.99 +/- 1.81 0.005% * 0.4256% (0.72 0.02 0.02) = 0.000% HN GLU- 12 - HB3 GLU- 54 15.70 +/- 2.46 0.021% * 0.0771% (0.13 0.02 0.02) = 0.000% HN VAL 105 - HB3 GLU- 54 19.41 +/- 2.86 0.005% * 0.1137% (0.19 0.02 0.02) = 0.000% HN LEU 67 - HB3 GLU- 54 17.82 +/- 0.66 0.006% * 0.0935% (0.16 0.02 0.02) = 0.000% HN VAL 94 - HB2 GLU- 45 23.89 +/- 0.63 0.001% * 0.4420% (0.75 0.02 0.02) = 0.000% HN ALA 11 - HB2 GLU- 45 23.43 +/- 0.76 0.001% * 0.3500% (0.59 0.02 0.02) = 0.000% HN GLU- 45 - HB3 GLU- 54 18.80 +/- 0.68 0.004% * 0.0826% (0.14 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 45 20.11 +/- 2.22 0.004% * 0.0892% (0.15 0.02 0.02) = 0.000% HN VAL 94 - HB3 GLU- 54 20.77 +/- 1.00 0.002% * 0.1181% (0.20 0.02 0.02) = 0.000% HN GLU- 12 - HB2 GLU- 45 25.55 +/- 1.13 0.001% * 0.2885% (0.49 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 GLU- 54 24.86 +/- 0.58 0.001% * 0.0935% (0.16 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 54 22.27 +/- 2.06 0.002% * 0.0238% (0.04 0.02 0.02) = 0.000% Distance limit 5.11 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 = 0.325, support = 7.07, residual support = 189.9: * HN ILE 48 - HG13 ILE 48 2.17 +/- 0.23 98.619% * 96.0789% (0.33 7.07 189.91) = 99.989% kept HN VAL 47 - HG13 ILE 48 4.47 +/- 0.28 1.321% * 0.7948% (0.95 0.02 34.53) = 0.011% HZ2 TRP 51 - HG13 ILE 48 8.81 +/- 0.68 0.031% * 0.4831% (0.58 0.02 0.02) = 0.000% QE PHE 34 - HG13 ILE 48 9.68 +/- 0.47 0.014% * 0.4831% (0.58 0.02 0.02) = 0.000% QD PHE 34 - HG13 ILE 48 11.11 +/- 0.33 0.006% * 0.7808% (0.93 0.02 0.02) = 0.000% HZ PHE 34 - HG13 ILE 48 10.59 +/- 0.54 0.008% * 0.4831% (0.58 0.02 0.02) = 0.000% HN ARG+ 84 - HG13 ILE 48 17.71 +/- 0.46 0.000% * 0.7966% (0.95 0.02 0.02) = 0.000% HZ2 TRP 51 - HD3 LYS+ 108 21.68 +/- 3.75 0.000% * 0.0117% (0.01 0.02 0.02) = 0.000% HN VAL 47 - HD3 LYS+ 108 26.24 +/- 3.60 0.000% * 0.0193% (0.02 0.02 0.02) = 0.000% HN ILE 48 - HD3 LYS+ 108 23.98 +/- 3.93 0.000% * 0.0066% (0.01 0.02 0.02) = 0.000% QD PHE 34 - HD3 LYS+ 108 30.14 +/- 3.22 0.000% * 0.0190% (0.02 0.02 0.02) = 0.000% QE PHE 34 - HD3 LYS+ 108 28.60 +/- 3.44 0.000% * 0.0117% (0.01 0.02 0.02) = 0.000% HZ PHE 34 - HD3 LYS+ 108 31.35 +/- 3.96 0.000% * 0.0117% (0.01 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 LYS+ 108 37.95 +/- 2.88 0.000% * 0.0194% (0.02 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 2285 (4.47, 2.39, 29.25 ppm): 8 chemical-shift based assignments, quality = 0.554, support = 1.93, residual support = 26.0: * O HA GLU- 50 - HB3 GLU- 50 2.65 +/- 0.15 99.949% * 94.2261% (0.55 1.93 26.04) = 99.999% kept HA LYS+ 32 - HB3 GLU- 50 9.73 +/- 0.52 0.043% * 0.8763% (0.50 0.02 0.02) = 0.000% HA ILE 100 - HB3 GLU- 50 13.71 +/- 0.92 0.006% * 1.2504% (0.71 0.02 0.02) = 0.000% HA GLN 102 - HB3 GLU- 50 17.91 +/- 0.91 0.001% * 1.2504% (0.71 0.02 0.02) = 0.000% HA SER 77 - HB3 GLU- 50 20.85 +/- 0.72 0.000% * 0.2840% (0.16 0.02 0.02) = 0.000% HA MET 118 - HB3 GLU- 50 41.08 +/- 7.69 0.000% * 0.7222% (0.41 0.02 0.02) = 0.000% HA MET 126 - HB3 GLU- 50 57.44 +/-12.68 0.000% * 1.1066% (0.63 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLU- 50 49.76 +/-11.25 0.000% * 0.2840% (0.16 0.02 0.02) = 0.000% Distance limit 4.89 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 = 2.56, residual support = 30.5: * O HA THR 95 - HB THR 95 3.04 +/- 0.03 99.848% * 93.4714% (0.84 2.56 30.49) = 99.999% kept HA PRO 86 - HB THR 95 10.20 +/- 0.40 0.072% * 0.8136% (0.93 0.02 0.02) = 0.001% HA SER 88 - HB THR 95 12.47 +/- 1.54 0.027% * 0.3780% (0.43 0.02 0.02) = 0.000% HA HIS+ 14 - HB THR 95 14.71 +/- 1.26 0.009% * 0.7313% (0.84 0.02 0.02) = 0.000% HA ALA 91 - HB THR 95 12.65 +/- 0.32 0.019% * 0.2876% (0.33 0.02 0.02) = 0.000% HA LYS+ 66 - HB THR 95 15.45 +/- 0.29 0.006% * 0.5454% (0.63 0.02 0.02) = 0.000% HA SER 27 - HB THR 95 14.39 +/- 0.42 0.009% * 0.1476% (0.17 0.02 0.02) = 0.000% HA ALA 37 - HB THR 95 15.07 +/- 0.53 0.007% * 0.1301% (0.15 0.02 0.02) = 0.000% HA ASN 57 - HB THR 95 23.12 +/- 1.23 0.001% * 0.7042% (0.81 0.02 0.02) = 0.000% HB THR 24 - HB THR 95 19.69 +/- 0.77 0.001% * 0.1476% (0.17 0.02 0.02) = 0.000% HA PRO 104 - HB THR 95 26.95 +/- 0.77 0.000% * 0.7975% (0.91 0.02 0.02) = 0.000% HA PRO 112 - HB THR 95 40.56 +/- 5.60 0.000% * 0.8431% (0.97 0.02 0.02) = 0.000% HA PRO 116 - HB THR 95 47.01 +/- 8.87 0.000% * 0.8356% (0.96 0.02 0.02) = 0.000% HA LYS+ 111 - HB THR 95 38.91 +/- 4.19 0.000% * 0.1668% (0.19 0.02 0.02) = 0.000% Distance limit 5.00 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 = 0.453, support = 0.012, residual support = 0.012: HA VAL 122 - HB3 MET 126 14.24 +/- 0.50 51.456% * 8.1830% (0.75 0.02 0.02) = 60.097% kept HB3 CYS 121 - HB3 MET 126 16.43 +/- 1.41 23.550% * 6.6848% (0.62 0.02 0.02) = 22.469% HA CYS 121 - HB3 MET 126 16.89 +/- 0.84 18.598% * 5.4006% (0.50 0.02 0.02) = 14.335% HA ASN 119 - HB3 MET 126 21.10 +/- 1.31 5.073% * 2.8477% (0.26 0.02 0.02) = 2.062% HA GLU- 64 - HB3 MET 126 55.62 +/-14.24 0.207% * 5.7345% (0.53 0.02 0.02) = 0.170% HA VAL 94 - HB3 MET 126 68.84 +/-17.85 0.136% * 8.2744% (0.76 0.02 0.02) = 0.161% HA GLU- 75 - HB3 MET 126 63.96 +/-17.66 0.151% * 5.4006% (0.50 0.02 0.02) = 0.116% HA ARG+ 84 - HB3 MET 126 67.73 +/-17.20 0.083% * 8.1830% (0.75 0.02 0.02) = 0.097% HA PRO 52 - HB3 MET 126 57.18 +/-12.94 0.077% * 8.1830% (0.75 0.02 0.02) = 0.090% HA THR 106 - HB3 MET 126 50.96 +/-10.53 0.100% * 5.7345% (0.53 0.02 0.02) = 0.082% HA ASN 76 - HB3 MET 126 65.31 +/-18.95 0.199% * 2.5767% (0.24 0.02 0.02) = 0.073% HA GLU- 56 - HB3 MET 126 53.33 +/-11.31 0.073% * 6.9731% (0.64 0.02 0.02) = 0.073% HA SER 85 - HB3 MET 126 70.86 +/-17.75 0.057% * 8.1830% (0.75 0.02 0.02) = 0.066% HA LEU 90 - HB3 MET 126 72.74 +/-17.38 0.031% * 7.8971% (0.73 0.02 0.02) = 0.035% HA GLU- 107 - HB3 MET 126 49.53 +/- 8.88 0.080% * 2.8477% (0.26 0.02 0.02) = 0.032% HA ASP- 36 - HB3 MET 126 67.84 +/-16.89 0.037% * 3.4321% (0.32 0.02 0.02) = 0.018% HA ALA 11 - HB3 MET 126 64.98 +/-15.56 0.050% * 2.0817% (0.19 0.02 0.02) = 0.015% HB3 SER 49 - HB3 MET 126 55.84 +/-11.53 0.042% * 1.3828% (0.13 0.02 0.02) = 0.008% Distance limit 5.27 A violated in 20 structures by 8.96 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 = 0.511, support = 0.652, residual support = 16.8: * O T HE3 LYS+ 72 - HD3 LYS+ 72 2.89 +/- 0.15 25.395% * 53.1353% (0.96 1.23 31.73) = 53.015% kept O T HE3 LYS+ 108 - HG3 LYS+ 108 2.97 +/- 0.55 28.905% * 41.0572% (0.91 1.00 12.14) = 46.626% O T HE3 LYS+ 117 - HD3 LYS+ 117 2.63 +/- 0.32 45.691% * 0.1996% (0.22 0.02 4.32) = 0.358% HB3 HIS+ 98 - HD3 LYS+ 72 11.43 +/- 0.70 0.007% * 0.3683% (0.41 0.02 0.02) = 0.000% T HE3 LYS+ 117 - HG3 LYS+ 108 25.95 +/- 5.41 0.001% * 0.8211% (0.91 0.02 0.02) = 0.000% HB3 ASP- 25 - HG3 LYS+ 108 23.78 +/- 4.63 0.000% * 0.4567% (0.51 0.02 0.02) = 0.000% T HE3 LYS+ 108 - HD3 LYS+ 117 25.10 +/- 4.57 0.000% * 0.1996% (0.22 0.02 0.02) = 0.000% HB3 ASP- 25 - HD3 LYS+ 72 25.54 +/- 0.97 0.000% * 0.4713% (0.53 0.02 0.02) = 0.000% HB3 HIS+ 98 - HG3 LYS+ 108 27.54 +/- 3.21 0.000% * 0.3569% (0.40 0.02 0.02) = 0.000% T HE3 LYS+ 117 - HD3 LYS+ 72 51.43 +/-13.06 0.000% * 0.8474% (0.94 0.02 0.02) = 0.000% T HE3 LYS+ 108 - HD3 LYS+ 72 34.45 +/- 4.74 0.000% * 0.8474% (0.94 0.02 0.02) = 0.000% HB3 ASP- 25 - HD3 LYS+ 117 36.52 +/- 9.70 0.000% * 0.1110% (0.12 0.02 0.02) = 0.000% T HE3 LYS+ 72 - HG3 LYS+ 108 35.21 +/- 3.55 0.000% * 0.8377% (0.93 0.02 0.02) = 0.000% T HE3 LYS+ 72 - HD3 LYS+ 117 51.65 +/-12.48 0.000% * 0.2036% (0.23 0.02 0.02) = 0.000% HB3 HIS+ 98 - HD3 LYS+ 117 43.34 +/-10.53 0.000% * 0.0867% (0.10 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.381, support = 0.0164, residual support = 0.0164: T HE2 LYS+ 117 - HB3 MET 126 25.36 +/- 3.07 82.643% * 24.0910% (0.46 0.02 0.02) = 82.022% kept T HE3 LYS+ 113 - HB3 MET 126 35.81 +/- 3.69 10.584% * 25.6947% (0.50 0.02 0.02) = 11.204% HB2 PHE 21 - HB3 MET 126 60.80 +/-15.33 3.143% * 36.6656% (0.71 0.02 0.02) = 4.748% T HE3 LYS+ 55 - HB3 MET 126 53.77 +/-11.75 3.629% * 13.5486% (0.26 0.02 0.02) = 2.026% Distance limit 3.72 A violated in 20 structures by 21.64 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 = 4.43, residual support = 104.8: * O HG3 GLU- 45 - HB3 GLU- 45 2.36 +/- 0.11 99.977% * 98.7117% (0.45 4.43 104.83) = 100.000% kept HG3 GLU- 45 - HB2 GLU- 50 9.70 +/- 0.54 0.023% * 0.3792% (0.38 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 45 30.39 +/- 5.00 0.000% * 0.4909% (0.50 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 50 30.34 +/- 5.03 0.000% * 0.4181% (0.42 0.02 0.02) = 0.000% Distance limit 4.77 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 = 4.43, residual support = 104.8: * O HG3 GLU- 45 - HB2 GLU- 45 2.68 +/- 0.13 99.999% * 99.4627% (0.51 4.43 104.83) = 100.000% kept T HG2 PRO 112 - HB2 GLU- 45 29.53 +/- 5.10 0.000% * 0.3641% (0.41 0.02 0.02) = 0.000% HG3 GLU- 45 - HB3 GLU- 54 21.47 +/- 0.82 0.000% * 0.0956% (0.11 0.02 0.02) = 0.000% T HG2 PRO 112 - HB3 GLU- 54 29.34 +/- 5.88 0.000% * 0.0776% (0.09 0.02 0.02) = 0.000% Distance limit 4.58 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 = 4.0, residual support = 104.8: * O HB2 GLU- 45 - HB3 GLU- 45 1.75 +/- 0.00 99.589% * 94.4224% (0.92 4.00 104.83) = 99.999% kept HB VAL 62 - HB3 GLU- 45 5.81 +/- 1.45 0.388% * 0.1643% (0.32 0.02 28.17) = 0.001% HB2 GLU- 45 - HB2 GLU- 50 8.18 +/- 0.17 0.010% * 0.3834% (0.75 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 GLU- 45 9.98 +/- 0.65 0.003% * 0.3350% (0.65 0.02 0.02) = 0.000% HB3 GLU- 64 - HB3 GLU- 45 10.70 +/- 1.04 0.002% * 0.1643% (0.32 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 45 11.63 +/- 0.89 0.001% * 0.2344% (0.46 0.02 0.02) = 0.000% HB VAL 62 - HB2 GLU- 50 11.70 +/- 1.06 0.001% * 0.1334% (0.26 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 GLU- 50 12.47 +/- 0.87 0.001% * 0.1904% (0.37 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 GLU- 50 14.13 +/- 0.69 0.000% * 0.2721% (0.53 0.02 0.02) = 0.000% HB3 GLU- 54 - HB2 GLU- 50 13.20 +/- 0.54 0.001% * 0.1754% (0.34 0.02 0.02) = 0.000% HB3 GLU- 64 - HB2 GLU- 50 12.74 +/- 0.63 0.001% * 0.1334% (0.26 0.02 0.02) = 0.000% HB ILE 101 - HB2 GLU- 50 12.71 +/- 0.82 0.001% * 0.0975% (0.19 0.02 0.02) = 0.000% HB3 GLU- 10 - HB2 GLU- 50 13.69 +/- 1.27 0.001% * 0.1334% (0.26 0.02 0.02) = 0.000% HB3 PRO 31 - HB2 GLU- 50 13.01 +/- 0.53 0.001% * 0.1088% (0.21 0.02 0.02) = 0.000% HB ILE 101 - HB3 GLU- 45 14.59 +/- 0.62 0.000% * 0.1201% (0.23 0.02 0.02) = 0.000% HG3 PRO 86 - HB2 GLU- 50 20.92 +/- 0.89 0.000% * 0.3912% (0.76 0.02 0.02) = 0.000% HG3 PRO 86 - HB3 GLU- 45 21.92 +/- 1.07 0.000% * 0.4816% (0.94 0.02 0.02) = 0.000% HB3 GLU- 54 - HB3 GLU- 45 20.11 +/- 0.68 0.000% * 0.2159% (0.42 0.02 0.02) = 0.000% HB3 PRO 31 - HB3 GLU- 45 19.86 +/- 0.76 0.000% * 0.1339% (0.26 0.02 0.02) = 0.000% HB3 GLU- 10 - HB3 GLU- 45 20.92 +/- 1.19 0.000% * 0.1643% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 110 - HB3 GLU- 45 28.11 +/- 4.99 0.000% * 0.3857% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 110 - HB2 GLU- 50 28.10 +/- 5.00 0.000% * 0.3132% (0.61 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 45 30.39 +/- 5.00 0.000% * 0.3272% (0.64 0.02 0.02) = 0.000% HB3 GLU- 107 - HB3 GLU- 45 23.36 +/- 3.30 0.000% * 0.0743% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 50 30.34 +/- 5.03 0.000% * 0.2657% (0.52 0.02 0.02) = 0.000% HB3 GLU- 107 - HB2 GLU- 50 24.20 +/- 3.74 0.000% * 0.0604% (0.12 0.02 0.02) = 0.000% HG2 PRO 116 - HB3 GLU- 45 37.98 +/- 7.06 0.000% * 0.0652% (0.13 0.02 0.02) = 0.000% HG2 PRO 116 - HB2 GLU- 50 37.12 +/- 6.80 0.000% * 0.0529% (0.10 0.02 0.02) = 0.000% Distance limit 3.90 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) HD3 LYS+ 117 - HD3 LYS+ 117 (0.21) Peak 2340 (1.75, 2.38, 29.24 ppm): 8 chemical-shift based assignments, quality = 0.421, support = 0.0104, residual support = 1.04: HB ILE 48 - HB3 GLU- 50 7.56 +/- 0.27 49.668% * 17.0985% (0.81 0.02 2.01) = 52.008% kept HB2 LEU 17 - HB3 GLU- 50 8.83 +/- 0.30 20.582% * 18.0352% (0.85 0.02 0.02) = 22.732% HD3 PRO 59 - HB3 GLU- 50 9.35 +/- 0.86 15.567% * 15.9249% (0.75 0.02 0.02) = 15.182% HB3 LEU 23 - HB3 GLU- 50 10.45 +/- 0.65 7.367% * 18.6880% (0.88 0.02 0.02) = 8.431% HB3 GLU- 18 - HB3 GLU- 50 11.57 +/- 0.56 4.008% * 4.2446% (0.20 0.02 0.02) = 1.042% HB2 ARG+ 84 - HB3 GLU- 50 13.39 +/- 1.13 1.815% * 3.3390% (0.16 0.02 0.02) = 0.371% HG2 ARG+ 84 - HB3 GLU- 50 14.88 +/- 1.37 0.988% * 3.7730% (0.18 0.02 0.02) = 0.228% HB2 LYS+ 117 - HB3 GLU- 50 40.70 +/- 8.17 0.005% * 18.8968% (0.89 0.02 0.02) = 0.006% Distance limit 4.44 A violated in 20 structures by 3.12 A, eliminated. Peak unassigned. 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 = 0.969, support = 2.16, residual support = 31.4: * O HG3 LYS+ 72 - HD3 LYS+ 72 2.71 +/- 0.22 43.477% * 94.9277% (0.98 2.18 31.73) = 98.978% kept O HB2 LYS+ 72 - HD3 LYS+ 72 3.19 +/- 0.63 26.191% * 0.8189% (0.92 0.02 31.73) = 0.514% O HD3 LYS+ 108 - HG3 LYS+ 108 2.91 +/- 0.13 29.345% * 0.7162% (0.81 0.02 12.14) = 0.504% QB ALA 70 - HD3 LYS+ 72 5.31 +/- 0.73 0.985% * 0.1369% (0.15 0.02 2.97) = 0.003% HB3 LYS+ 44 - HD3 LYS+ 72 16.54 +/- 1.04 0.001% * 0.1201% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 LYS+ 117 24.29 +/- 4.54 0.000% * 0.1818% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 72 - HG3 LYS+ 108 33.24 +/- 3.88 0.000% * 0.7915% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 72 - HG3 LYS+ 108 33.27 +/- 3.78 0.000% * 0.8404% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG3 LYS+ 108 24.93 +/- 3.27 0.000% * 0.1160% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 LYS+ 72 34.81 +/- 4.12 0.000% * 0.7409% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 72 - HD3 LYS+ 117 49.27 +/-12.61 0.000% * 0.2009% (0.23 0.02 0.02) = 0.000% QB ALA 70 - HG3 LYS+ 108 29.31 +/- 3.07 0.000% * 0.1323% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 72 - HD3 LYS+ 117 49.79 +/-12.44 0.000% * 0.2134% (0.24 0.02 0.02) = 0.000% QB ALA 70 - HD3 LYS+ 117 42.09 +/-10.02 0.000% * 0.0336% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD3 LYS+ 117 40.39 +/- 8.70 0.000% * 0.0295% (0.03 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2391 (1.46, 1.67, 29.25 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HG3 LYS+ 113 - HB3 MET 126 36.44 +/- 4.49 33.047% * 4.6634% (0.29 0.02 0.02) = 30.181% HD3 LYS+ 113 - HB3 MET 126 36.41 +/- 4.42 32.970% * 3.3639% (0.21 0.02 0.02) = 21.720% T HG3 LYS+ 60 - HB3 MET 126 53.43 +/-12.32 3.571% * 15.0757% (0.93 0.02 0.02) = 10.543% T HG2 PRO 59 - HB3 MET 126 55.57 +/-13.07 2.559% * 15.0757% (0.93 0.02 0.02) = 7.554% HG13 ILE 48 - HB3 MET 126 56.27 +/-13.05 2.561% * 14.5815% (0.90 0.02 0.02) = 7.313% T HG3 PRO 52 - HB3 MET 126 58.41 +/-14.08 2.182% * 12.0986% (0.75 0.02 0.02) = 5.171% QB ALA 70 - HB3 MET 126 57.21 +/-16.85 6.641% * 2.9901% (0.19 0.02 0.02) = 3.889% HB3 LEU 67 - HB3 MET 126 62.06 +/-16.97 1.775% * 10.9716% (0.68 0.02 0.02) = 3.814% HG3 ARG+ 22 - HB3 MET 126 62.26 +/-17.94 4.095% * 3.7675% (0.23 0.02 0.02) = 3.021% QG2 THR 38 - HB3 MET 126 52.47 +/-12.75 4.813% * 2.3313% (0.14 0.02 0.02) = 2.198% HG3 LYS+ 55 - HB3 MET 126 54.37 +/-11.51 2.941% * 3.7675% (0.23 0.02 0.02) = 2.170% HB3 LYS+ 44 - HB3 MET 126 59.21 +/-15.09 2.229% * 3.3639% (0.21 0.02 0.02) = 1.469% HG LEU 90 - HB3 MET 126 73.11 +/-17.21 0.615% * 7.9493% (0.49 0.02 0.02) = 0.958% Peak unassigned. Peak 2403 (1.09, 4.00, 70.67 ppm): 3 chemical-shift based assignments, quality = 0.765, support = 2.86, residual support = 30.5: * O T QG2 THR 95 - HB THR 95 2.17 +/- 0.01 99.985% * 99.1861% (0.77 2.86 30.49) = 100.000% kept QG2 THR 79 - HB THR 95 9.53 +/- 0.42 0.014% * 0.6622% (0.73 0.02 0.02) = 0.000% T QG2 THR 61 - HB THR 95 19.75 +/- 0.50 0.000% * 0.1517% (0.17 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.721, support = 0.738, residual support = 5.41: QG2 ILE 29 - HB3 GLU- 50 3.36 +/- 0.20 97.660% * 89.0145% (0.72 0.74 5.41) = 99.949% kept QG2 VAL 99 - HB3 GLU- 50 7.32 +/- 0.75 1.234% * 2.5195% (0.75 0.02 0.02) = 0.036% QD1 LEU 17 - HB3 GLU- 50 7.32 +/- 0.23 0.938% * 1.0733% (0.32 0.02 0.02) = 0.012% QG2 VAL 62 - HB3 GLU- 50 10.34 +/- 0.46 0.130% * 2.0905% (0.63 0.02 0.02) = 0.003% QG2 VAL 73 - HB3 GLU- 50 15.90 +/- 0.95 0.010% * 2.3414% (0.70 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 GLU- 50 16.27 +/- 2.77 0.012% * 1.1705% (0.35 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 GLU- 50 17.56 +/- 3.00 0.008% * 0.9798% (0.29 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 GLU- 50 16.22 +/- 0.90 0.009% * 0.4572% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 GLU- 50 29.55 +/- 4.96 0.000% * 0.3533% (0.11 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2410 (0.91, 4.00, 70.60 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG1 VAL 80 - HB THR 95 6.04 +/- 1.06 42.637% * 7.4840% (0.54 0.02 0.02) = 45.885% QG2 VAL 80 - HB THR 95 7.27 +/- 0.26 11.900% * 8.0178% (0.58 0.02 0.02) = 13.720% QD1 LEU 67 - HB THR 95 7.98 +/- 0.27 6.913% * 12.9573% (0.94 0.02 0.02) = 12.881% QG2 VAL 40 - HB THR 95 8.12 +/- 0.43 6.570% * 11.8553% (0.86 0.02 0.02) = 11.200% QD1 LEU 17 - HB THR 95 6.41 +/- 0.48 27.704% * 2.3151% (0.17 0.02 0.02) = 9.223% QG2 VAL 87 - HB THR 95 9.26 +/- 0.55 3.295% * 11.8553% (0.86 0.02 0.02) = 5.616% QG1 VAL 47 - HB THR 95 11.74 +/- 0.67 0.708% * 12.5047% (0.91 0.02 0.02) = 1.274% HG12 ILE 68 - HB THR 95 13.97 +/- 0.30 0.245% * 5.4345% (0.39 0.02 0.02) = 0.191% QG1 VAL 105 - HB THR 95 22.51 +/- 1.45 0.015% * 2.0396% (0.15 0.02 0.02) = 0.004% QG2 VAL 105 - HB THR 95 24.10 +/- 1.49 0.010% * 2.6160% (0.19 0.02 0.02) = 0.004% HG3 LYS+ 110 - HB THR 95 38.63 +/- 4.33 0.001% * 6.4344% (0.47 0.02 0.02) = 0.001% QG2 VAL 125 - HB THR 95 52.79 +/-13.83 0.001% * 3.2962% (0.24 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB THR 95 49.56 +/-10.32 0.000% * 13.1897% (0.96 0.02 0.02) = 0.001% Peak unassigned. Peak 2414 (0.68, 4.00, 70.69 ppm): 9 chemical-shift based assignments, quality = 0.887, support = 1.49, residual support = 24.9: T QD1 ILE 19 - HB THR 95 3.38 +/- 1.03 59.032% * 91.7030% (0.90 1.50 25.19) = 99.050% kept * T HG12 ILE 19 - HB THR 95 4.41 +/- 0.52 20.079% * 1.2983% (0.95 0.02 25.19) = 0.477% QG2 VAL 94 - HB THR 95 4.06 +/- 0.49 19.833% * 1.2783% (0.94 0.02 30.11) = 0.464% QG2 THR 96 - HB THR 95 6.67 +/- 0.14 0.987% * 0.4088% (0.30 0.02 16.77) = 0.007% QG2 ILE 68 - HB THR 95 11.08 +/- 0.24 0.046% * 1.2783% (0.94 0.02 0.02) = 0.001% QG1 VAL 65 - HB THR 95 13.97 +/- 0.69 0.011% * 0.6447% (0.47 0.02 0.02) = 0.000% QG1 VAL 62 - HB THR 95 16.06 +/- 1.17 0.005% * 1.0606% (0.78 0.02 0.02) = 0.000% QG2 ILE 48 - HB THR 95 16.66 +/- 0.46 0.004% * 1.3243% (0.97 0.02 0.02) = 0.000% QG2 ILE 101 - HB THR 95 17.67 +/- 0.27 0.003% * 1.0035% (0.73 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.75 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 = 0.828, support = 5.88, residual support = 189.6: * O T QG2 ILE 48 - HG12 ILE 48 2.39 +/- 0.21 69.339% * 97.7536% (0.83 5.89 189.91) = 99.852% kept QG1 VAL 65 - HG12 ILE 48 2.89 +/- 0.50 28.497% * 0.3475% (0.87 0.02 0.70) = 0.146% QG2 VAL 65 - HG12 ILE 48 4.48 +/- 0.47 2.051% * 0.0631% (0.16 0.02 0.70) = 0.002% QG2 ILE 101 - HG12 ILE 48 7.37 +/- 0.53 0.082% * 0.3576% (0.89 0.02 0.02) = 0.000% QG1 VAL 40 - HG12 ILE 48 9.95 +/- 0.37 0.015% * 0.0898% (0.22 0.02 0.02) = 0.000% QD1 ILE 19 - HG12 ILE 48 13.89 +/- 0.89 0.003% * 0.2039% (0.51 0.02 0.02) = 0.000% HG LEU 74 - HG12 ILE 48 14.58 +/- 0.72 0.002% * 0.2330% (0.58 0.02 0.02) = 0.000% QD1 ILE 68 - HG12 ILE 48 12.09 +/- 0.80 0.005% * 0.0802% (0.20 0.02 0.02) = 0.000% QG2 THR 96 - HG12 ILE 48 15.76 +/- 0.56 0.001% * 0.3593% (0.90 0.02 0.02) = 0.000% QG2 ILE 68 - HG12 ILE 48 14.05 +/- 0.37 0.002% * 0.1753% (0.44 0.02 0.02) = 0.000% HG12 ILE 19 - HG12 ILE 48 16.10 +/- 0.95 0.001% * 0.1615% (0.40 0.02 0.02) = 0.000% QG2 VAL 94 - HG12 ILE 48 17.39 +/- 0.73 0.001% * 0.1753% (0.44 0.02 0.02) = 0.000% Distance limit 5.00 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 = 0.903, support = 4.38, residual support = 189.7: * O T HG12 ILE 48 - HG13 ILE 48 1.75 +/- 0.00 77.231% * 99.5456% (0.90 4.38 189.91) = 99.866% kept O T QD1 ILE 48 - HG13 ILE 48 2.15 +/- 0.02 22.769% * 0.4544% (0.90 0.02 189.91) = 0.134% Distance limit 4.13 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 = 0.362, support = 2.15, residual support = 10.6: * HZ PHE 34 - HD3 LYS+ 32 2.72 +/- 0.71 59.581% * 56.5470% (0.54 3.19 15.70) = 67.484% kept QE PHE 34 - HD3 LYS+ 32 2.93 +/- 0.71 38.228% * 42.4587% (0.54 2.39 15.70) = 32.511% QD PHE 34 - HD3 LYS+ 32 4.67 +/- 0.67 2.156% * 0.1097% (0.17 0.02 15.70) = 0.005% HZ2 TRP 51 - HD3 LYS+ 32 14.13 +/- 0.57 0.005% * 0.3546% (0.54 0.02 0.02) = 0.000% HZ2 TRP 51 - HD3 LYS+ 60 11.70 +/- 1.46 0.013% * 0.0407% (0.06 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 LYS+ 60 12.68 +/- 1.58 0.011% * 0.0407% (0.06 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 LYS+ 32 20.47 +/- 1.19 0.001% * 0.3546% (0.54 0.02 0.02) = 0.000% QE PHE 34 - HD3 LYS+ 60 16.13 +/- 0.53 0.003% * 0.0407% (0.06 0.02 0.02) = 0.000% HZ PHE 34 - HD3 LYS+ 60 17.68 +/- 0.59 0.001% * 0.0407% (0.06 0.02 0.02) = 0.000% QD PHE 34 - HD3 LYS+ 60 17.53 +/- 0.48 0.002% * 0.0126% (0.02 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 2434 (4.52, 1.58, 28.84 ppm): 14 chemical-shift based assignments, quality = 0.274, support = 0.0136, residual support = 0.0136: HB THR 46 - HD3 LYS+ 32 7.38 +/- 0.47 45.105% * 10.9945% (0.40 0.02 0.02) = 68.173% kept HA LEU 17 - HD3 LYS+ 32 7.46 +/- 0.42 42.848% * 2.2197% (0.08 0.02 2.01) = 13.075% HA ALA 103 - HD3 LYS+ 60 10.84 +/- 1.80 8.328% * 10.8727% (0.40 0.02 0.02) = 12.448% HB THR 46 - HD3 LYS+ 60 13.87 +/- 0.66 1.084% * 17.5711% (0.64 0.02 0.02) = 2.619% HA LYS+ 55 - HD3 LYS+ 60 14.26 +/- 2.08 1.322% * 13.6996% (0.50 0.02 0.02) = 2.489% HA LYS+ 55 - HD3 LYS+ 32 15.48 +/- 0.96 0.585% * 8.5720% (0.31 0.02 0.02) = 0.689% HB THR 79 - HD3 LYS+ 32 15.76 +/- 0.95 0.481% * 5.4597% (0.20 0.02 0.02) = 0.361% HB THR 79 - HD3 LYS+ 60 24.01 +/- 0.72 0.039% * 8.7255% (0.32 0.02 0.02) = 0.047% HA ALA 103 - HD3 LYS+ 32 24.82 +/- 0.82 0.031% * 6.8032% (0.25 0.02 0.02) = 0.029% HA SER 77 - HD3 LYS+ 32 20.67 +/- 0.81 0.092% * 2.2197% (0.08 0.02 0.02) = 0.028% HA SER 77 - HD3 LYS+ 60 23.03 +/- 0.90 0.051% * 3.5475% (0.13 0.02 0.02) = 0.025% HA LEU 17 - HD3 LYS+ 60 25.08 +/- 0.75 0.029% * 3.5475% (0.13 0.02 0.02) = 0.014% HA CYS 123 - HD3 LYS+ 60 43.96 +/- 9.82 0.004% * 3.5475% (0.13 0.02 0.02) = 0.002% HA CYS 123 - HD3 LYS+ 32 53.04 +/-11.98 0.001% * 2.2197% (0.08 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 20 structures by 1.95 A, eliminated. Peak unassigned. Peak 2435 (3.10, 3.08, 28.99 ppm): 2 chemical-shift based assignments, quality = 0.116, support = 0.0182, residual support = 5.17: * HA VAL 47 - HB3 TRP 51 6.85 +/- 0.28 88.476% * 57.0636% (0.13 0.02 5.68) = 91.074% kept HB3 ASP- 25 - HB3 TRP 51 9.82 +/- 0.71 11.524% * 42.9364% (0.10 0.02 0.02) = 8.926% Distance limit 3.80 A violated in 20 structures by 3.05 A, eliminated. Peak unassigned. 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) 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 = 2.85, residual support = 20.6: * O HN THR 106 - HB THR 106 2.84 +/- 0.63 99.997% * 96.8674% (0.37 2.85 20.65) = 100.000% kept HN ASP- 115 - HB THR 106 24.80 +/- 4.59 0.003% * 0.7834% (0.43 0.02 0.02) = 0.000% HN ASP- 28 - HB THR 106 27.41 +/- 2.09 0.000% * 0.7313% (0.40 0.02 0.02) = 0.000% HN ASN 89 - HB THR 106 43.38 +/- 2.55 0.000% * 1.1924% (0.65 0.02 0.02) = 0.000% HN GLU- 12 - HB THR 106 37.70 +/- 2.70 0.000% * 0.1993% (0.11 0.02 0.02) = 0.000% HN ALA 91 - HB THR 106 42.77 +/- 2.27 0.000% * 0.2262% (0.12 0.02 0.02) = 0.000% Distance limit 5.00 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 = 3.64, residual support = 24.9: * O HN THR 38 - HB THR 38 2.28 +/- 0.10 99.967% * 98.4395% (0.65 3.64 24.85) = 100.000% kept HN LYS+ 44 - HB THR 38 8.85 +/- 0.30 0.033% * 0.4287% (0.52 0.02 0.02) = 0.000% HD22 ASN 89 - HB THR 38 19.32 +/- 2.00 0.000% * 0.5904% (0.71 0.02 0.02) = 0.000% HN LEU 90 - HB THR 38 18.52 +/- 1.25 0.000% * 0.5414% (0.65 0.02 0.02) = 0.000% Distance limit 4.89 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 = 0.575, support = 3.43, residual support = 53.3: * T HA LYS+ 60 - HD3 LYS+ 60 3.12 +/- 0.91 81.500% * 96.5215% (0.58 3.44 53.40) = 99.823% kept HB THR 61 - HD3 LYS+ 60 5.12 +/- 1.44 18.470% * 0.7550% (0.77 0.02 21.26) = 0.177% T HA TRP 51 - HD3 LYS+ 60 13.09 +/- 1.07 0.025% * 0.5939% (0.61 0.02 0.02) = 0.000% HA2 GLY 26 - HD3 LYS+ 60 19.91 +/- 2.50 0.003% * 0.8017% (0.82 0.02 0.02) = 0.000% HA SER 27 - HD3 LYS+ 60 21.02 +/- 1.34 0.002% * 0.4303% (0.44 0.02 0.02) = 0.000% HA ALA 37 - HD3 LYS+ 60 24.22 +/- 0.91 0.001% * 0.4631% (0.47 0.02 0.02) = 0.000% HA SER 88 - HD3 LYS+ 60 33.00 +/- 1.75 0.000% * 0.1821% (0.19 0.02 0.02) = 0.000% HA ALA 91 - HD3 LYS+ 60 36.08 +/- 0.71 0.000% * 0.2524% (0.26 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 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 = 1.0, residual support = 53.4: * O T HE3 LYS+ 60 - HD3 LYS+ 60 2.40 +/- 0.13 99.963% * 91.0712% (0.67 1.00 53.40) = 99.999% kept HB3 ASN 57 - HD3 LYS+ 60 10.09 +/- 1.58 0.034% * 1.9907% (0.73 0.02 0.02) = 0.001% HB2 HIS+ 98 - HD3 LYS+ 60 18.93 +/- 1.30 0.000% * 2.3781% (0.87 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD3 LYS+ 60 27.26 +/- 1.40 0.000% * 2.1375% (0.78 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 32 16.70 +/- 0.85 0.001% * 0.0813% (0.03 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD3 LYS+ 32 17.83 +/- 1.12 0.001% * 0.0730% (0.03 0.02 0.02) = 0.000% HB3 ASN 57 - HD3 LYS+ 32 18.34 +/- 1.35 0.001% * 0.0680% (0.02 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 60 39.79 +/- 7.97 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 60 - HD3 LYS+ 32 20.71 +/- 1.43 0.000% * 0.0622% (0.02 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 32 49.08 +/- 9.87 0.000% * 0.0706% (0.03 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.362, support = 3.19, residual support = 53.4: * O HB3 LYS+ 60 - HD3 LYS+ 60 3.11 +/- 0.64 92.804% * 95.2528% (0.36 3.19 53.40) = 99.981% kept HD2 PRO 59 - HD3 LYS+ 60 7.68 +/- 1.07 1.185% * 0.7437% (0.45 0.02 6.94) = 0.010% HB2 PRO 59 - HD3 LYS+ 60 5.76 +/- 0.72 5.874% * 0.1305% (0.08 0.02 6.94) = 0.009% HB2 PRO 104 - HD3 LYS+ 60 12.27 +/- 1.80 0.066% * 0.6465% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 66 - HD3 LYS+ 60 12.22 +/- 0.96 0.043% * 0.3341% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HD3 LYS+ 60 14.33 +/- 1.30 0.021% * 0.5120% (0.31 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 LYS+ 60 22.36 +/- 5.07 0.005% * 0.1438% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 72 - HD3 LYS+ 60 23.50 +/- 0.70 0.001% * 0.6225% (0.38 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD3 LYS+ 60 24.54 +/- 0.87 0.001% * 0.5412% (0.33 0.02 0.02) = 0.000% HB VAL 94 - HD3 LYS+ 60 27.92 +/- 0.84 0.000% * 0.7387% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 120 - HD3 LYS+ 60 38.97 +/- 9.30 0.000% * 0.3341% (0.20 0.02 0.02) = 0.000% Distance limit 4.42 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 = 5.29, residual support = 111.8: * O T HB ILE 68 - HG12 ILE 68 3.03 +/- 0.00 99.774% * 97.6370% (0.21 5.29 111.75) = 99.999% kept HG2 ARG+ 22 - HG12 ILE 68 9.61 +/- 0.47 0.103% * 0.2133% (0.12 0.02 0.02) = 0.000% HG12 ILE 101 - HG12 ILE 68 10.78 +/- 0.36 0.050% * 0.3733% (0.21 0.02 0.02) = 0.000% T HG LEU 43 - HG12 ILE 68 12.15 +/- 0.54 0.025% * 0.3692% (0.21 0.02 0.02) = 0.000% HG LEU 23 - HG12 ILE 68 12.38 +/- 0.92 0.024% * 0.3767% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG12 ILE 68 12.75 +/- 0.67 0.019% * 0.3016% (0.17 0.02 0.02) = 0.000% HB3 PRO 52 - HG12 ILE 68 18.65 +/- 0.62 0.002% * 0.1163% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG12 ILE 68 18.35 +/- 0.81 0.002% * 0.0745% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG12 ILE 68 31.15 +/- 4.34 0.000% * 0.1689% (0.10 0.02 0.02) = 0.000% HB VAL 122 - HG12 ILE 68 52.47 +/-14.19 0.000% * 0.3692% (0.21 0.02 0.02) = 0.000% Distance limit 4.79 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 = 2.85, residual support = 24.8: * O QG2 THR 38 - HB THR 38 2.16 +/- 0.01 98.223% * 93.6824% (0.68 2.85 24.85) = 99.987% kept QB ALA 37 - HB THR 38 4.30 +/- 0.30 1.767% * 0.6575% (0.68 0.02 8.08) = 0.013% HD3 LYS+ 44 - HB THR 38 12.78 +/- 0.85 0.003% * 0.7430% (0.77 0.02 0.02) = 0.000% HG LEU 67 - HB THR 38 12.01 +/- 0.55 0.004% * 0.5207% (0.54 0.02 0.02) = 0.000% QB ALA 91 - HB THR 38 14.53 +/- 0.72 0.001% * 0.6997% (0.72 0.02 0.02) = 0.000% QB ALA 93 - HB THR 38 13.76 +/- 0.82 0.002% * 0.4903% (0.51 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB THR 38 16.93 +/- 0.82 0.000% * 0.2340% (0.24 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB THR 38 19.89 +/- 0.80 0.000% * 0.5504% (0.57 0.02 0.02) = 0.000% HG13 ILE 100 - HB THR 38 20.70 +/- 0.66 0.000% * 0.4903% (0.51 0.02 0.02) = 0.000% HG LEU 90 - HB THR 38 20.20 +/- 1.69 0.000% * 0.3116% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB THR 38 22.54 +/- 1.33 0.000% * 0.5504% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB THR 38 39.76 +/- 5.86 0.000% * 0.5793% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB THR 38 39.91 +/- 5.09 0.000% * 0.4903% (0.51 0.02 0.02) = 0.000% Distance limit 4.47 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 = 0.366, support = 0.0102, residual support = 0.0102: HD3 LYS+ 44 - HD3 LYS+ 60 11.79 +/- 1.11 43.750% * 10.4908% (0.71 0.02 0.02) = 51.193% kept HG3 LYS+ 55 - HD3 LYS+ 60 13.68 +/- 2.90 27.369% * 7.1742% (0.49 0.02 0.02) = 21.901% QG2 THR 38 - HD3 LYS+ 60 15.22 +/- 0.57 8.989% * 8.8802% (0.60 0.02 0.02) = 8.903% HG LEU 67 - HD3 LYS+ 60 15.59 +/- 1.46 7.838% * 8.4754% (0.58 0.02 0.02) = 7.409% HG13 ILE 100 - HD3 LYS+ 60 16.27 +/- 1.31 5.865% * 8.0531% (0.55 0.02 0.02) = 5.268% QB ALA 37 - HD3 LYS+ 60 20.01 +/- 0.78 1.759% * 10.2374% (0.70 0.02 0.02) = 2.009% HG3 ARG+ 22 - HD3 LYS+ 60 20.57 +/- 1.32 1.470% * 7.1742% (0.49 0.02 0.02) = 1.176% HD3 LYS+ 113 - HD3 LYS+ 60 24.69 +/- 4.20 0.789% * 7.6179% (0.52 0.02 0.02) = 0.671% HG3 LYS+ 113 - HD3 LYS+ 60 24.58 +/- 3.89 0.871% * 6.2787% (0.43 0.02 0.02) = 0.610% HD3 LYS+ 20 - HD3 LYS+ 60 23.13 +/- 0.97 0.730% * 4.1622% (0.28 0.02 0.02) = 0.339% QB ALA 93 - HD3 LYS+ 60 26.55 +/- 0.47 0.305% * 8.0531% (0.55 0.02 0.02) = 0.274% QB ALA 91 - HD3 LYS+ 60 28.38 +/- 0.57 0.208% * 9.6199% (0.65 0.02 0.02) = 0.223% HG LEU 90 - HD3 LYS+ 60 35.42 +/- 1.89 0.057% * 3.7829% (0.26 0.02 0.02) = 0.024% Distance limit 3.63 A violated in 20 structures by 8.16 A, eliminated. Peak unassigned. Peak 2474 (1.17, 4.16, 70.07 ppm): 5 chemical-shift based assignments, quality = 0.938, support = 2.28, residual support = 20.6: * O T QG2 THR 106 - HB THR 106 2.16 +/- 0.01 99.999% * 97.4732% (0.94 2.28 20.65) = 100.000% kept HG3 PRO 59 - HB THR 106 17.16 +/- 1.38 0.000% * 0.7128% (0.78 0.02 0.02) = 0.000% HB2 LEU 74 - HB THR 106 24.63 +/- 2.42 0.000% * 0.7403% (0.81 0.02 0.02) = 0.000% HB2 LEU 43 - HB THR 106 25.18 +/- 1.54 0.000% * 0.8365% (0.92 0.02 0.02) = 0.000% QB ALA 33 - HB THR 106 30.21 +/- 1.41 0.000% * 0.2373% (0.26 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.23, support = 0.0103, residual support = 0.0103: QG1 VAL 105 - HD3 LYS+ 60 7.06 +/- 3.18 47.385% * 12.6022% (0.45 0.02 0.02) = 51.295% kept QG2 VAL 62 - HD3 LYS+ 60 7.32 +/- 0.79 31.594% * 10.1135% (0.36 0.02 0.02) = 27.447% QG2 VAL 105 - HD3 LYS+ 60 8.39 +/- 3.54 18.038% * 12.6022% (0.45 0.02 0.02) = 19.526% QG2 VAL 99 - HD3 LYS+ 60 12.92 +/- 0.65 1.308% * 3.5117% (0.12 0.02 0.02) = 0.395% QG2 ILE 29 - HD3 LYS+ 60 15.18 +/- 0.67 0.465% * 8.1706% (0.29 0.02 0.02) = 0.326% QG2 VAL 73 - HD3 LYS+ 60 15.64 +/- 1.03 0.415% * 8.6758% (0.31 0.02 0.02) = 0.310% HG12 ILE 68 - HD3 LYS+ 60 17.27 +/- 0.85 0.223% * 10.9558% (0.39 0.02 0.02) = 0.210% HG3 LYS+ 110 - HD3 LYS+ 60 19.98 +/- 5.45 0.213% * 10.1135% (0.36 0.02 0.02) = 0.185% QD1 LEU 17 - HD3 LYS+ 60 18.34 +/- 0.68 0.151% * 12.6302% (0.45 0.02 0.02) = 0.164% QG2 VAL 80 - HD3 LYS+ 60 17.59 +/- 0.64 0.185% * 8.6758% (0.31 0.02 0.02) = 0.138% HG3 LYS+ 117 - HD3 LYS+ 60 33.72 +/- 7.00 0.021% * 1.9488% (0.07 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 11 structures by 1.97 A, eliminated. Peak unassigned. Peak 2479 (0.91, 4.04, 70.01 ppm): 12 chemical-shift based assignments, quality = 0.342, support = 0.698, residual support = 1.22: QG2 VAL 80 - HB THR 38 2.68 +/- 0.44 92.224% * 74.3264% (0.34 0.70 1.22) = 99.737% kept * QG1 VAL 80 - HB THR 38 4.17 +/- 0.53 7.394% * 2.2766% (0.37 0.02 1.22) = 0.245% QG2 VAL 40 - HB THR 38 7.24 +/- 0.37 0.295% * 3.4648% (0.56 0.02 0.02) = 0.015% QD1 LEU 67 - HB THR 38 10.50 +/- 0.49 0.034% * 3.7202% (0.60 0.02 0.02) = 0.002% QG1 VAL 47 - HB THR 38 11.40 +/- 0.45 0.021% * 3.6223% (0.59 0.02 0.02) = 0.001% QG2 VAL 87 - HB THR 38 13.25 +/- 0.75 0.009% * 3.4648% (0.56 0.02 0.02) = 0.000% QD1 LEU 17 - HB THR 38 11.37 +/- 0.34 0.021% * 0.5791% (0.09 0.02 0.02) = 0.000% HG12 ILE 68 - HB THR 38 17.41 +/- 0.46 0.002% * 1.4087% (0.23 0.02 0.02) = 0.000% QG2 VAL 105 - HB THR 38 23.29 +/- 2.00 0.000% * 0.6573% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB THR 38 37.21 +/- 4.57 0.000% * 1.6828% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB THR 38 47.74 +/- 9.08 0.000% * 3.7534% (0.61 0.02 0.02) = 0.000% QG2 VAL 125 - HB THR 38 50.87 +/-12.55 0.000% * 1.0436% (0.17 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.76 A violated in 0 structures by 0.00 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 = 0.199, support = 0.0123, residual support = 0.103: QG2 ILE 48 - HD3 LYS+ 60 5.10 +/- 0.89 59.165% * 12.9224% (0.32 0.02 0.17) = 61.481% kept QG1 VAL 65 - HD3 LYS+ 60 6.36 +/- 0.55 17.383% * 13.6317% (0.34 0.02 0.12) = 19.055% QG2 ILE 101 - HD3 LYS+ 60 7.33 +/- 1.40 16.494% * 13.6213% (0.34 0.02 0.02) = 18.066% QG1 VAL 62 - HD3 LYS+ 60 8.03 +/- 0.94 6.672% * 2.3873% (0.06 0.02 0.02) = 1.281% QG2 ILE 68 - HD3 LYS+ 60 16.82 +/- 0.76 0.045% * 8.8184% (0.22 0.02 0.02) = 0.032% QG1 VAL 40 - HD3 LYS+ 60 13.71 +/- 0.70 0.165% * 2.1033% (0.05 0.02 0.02) = 0.028% QD1 ILE 19 - HD3 LYS+ 60 18.66 +/- 0.65 0.022% * 9.8987% (0.25 0.02 0.02) = 0.018% QG2 THR 96 - HD3 LYS+ 60 19.69 +/- 0.66 0.016% * 12.8951% (0.32 0.02 0.02) = 0.017% HG LEU 74 - HD3 LYS+ 60 19.01 +/- 0.47 0.021% * 6.6353% (0.17 0.02 0.02) = 0.011% QG2 VAL 94 - HD3 LYS+ 60 21.88 +/- 0.86 0.008% * 8.8184% (0.22 0.02 0.02) = 0.006% HG12 ILE 19 - HD3 LYS+ 60 21.85 +/- 0.79 0.009% * 8.2681% (0.21 0.02 0.02) = 0.006% Distance limit 5.32 A violated in 9 structures by 0.27 A, eliminated. Peak unassigned. Peak 2482 (0.62, 1.58, 28.44 ppm): 2 chemical-shift based assignments, quality = 0.0889, support = 0.0199, residual support = 0.167: QG2 ILE 48 - HD3 LYS+ 60 5.10 +/- 0.89 99.118% * 73.3775% (0.09 0.02 0.17) = 99.678% kept QD1 LEU 23 - HD3 LYS+ 60 12.60 +/- 1.21 0.882% * 26.6225% (0.03 0.02 0.02) = 0.322% Distance limit 5.15 A violated in 12 structures by 0.38 A, eliminated. Peak unassigned. Peak 2483 (9.31, 1.62, 28.17 ppm): 4 chemical-shift based assignments, quality = 0.443, support = 6.68, residual support = 167.8: * HN LEU 23 - HG LEU 23 3.25 +/- 0.75 99.023% * 98.6728% (0.44 6.68 167.78) = 99.994% kept HN ILE 29 - HG LEU 23 7.16 +/- 0.95 0.977% * 0.5713% (0.86 0.02 0.02) = 0.006% HN LEU 23 - HB VAL 122 49.41 +/-13.09 0.000% * 0.2575% (0.39 0.02 0.02) = 0.000% HN ILE 29 - HB VAL 122 51.82 +/-12.35 0.000% * 0.4983% (0.75 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 2485 (4.99, 1.38, 28.44 ppm): 4 chemical-shift based assignments, quality = 0.736, support = 5.25, residual support = 111.7: * O HA ILE 68 - HG13 ILE 68 3.39 +/- 0.18 96.447% * 99.1996% (0.74 5.25 111.75) = 99.992% kept HA SER 69 - HG13 ILE 68 6.48 +/- 0.18 2.021% * 0.3086% (0.60 0.02 14.33) = 0.007% HA MET 97 - HG13 ILE 68 6.85 +/- 0.48 1.529% * 0.1072% (0.21 0.02 0.47) = 0.002% HA PRO 31 - HG13 ILE 68 20.22 +/- 0.67 0.002% * 0.3846% (0.75 0.02 0.02) = 0.000% Distance limit 5.13 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 = 0.816, support = 5.92, residual support = 111.8: * O HA ILE 68 - HG12 ILE 68 2.66 +/- 0.09 99.318% * 99.1054% (0.82 5.92 111.75) = 99.998% kept HA SER 69 - HG12 ILE 68 6.58 +/- 0.06 0.440% * 0.3652% (0.89 0.02 14.33) = 0.002% HA MET 97 - HG12 ILE 68 7.35 +/- 0.35 0.242% * 0.1731% (0.42 0.02 0.47) = 0.000% HA PRO 31 - HG12 ILE 68 21.07 +/- 0.28 0.000% * 0.3563% (0.87 0.02 0.02) = 0.000% Distance limit 5.07 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 = 0.621, support = 0.02, residual support = 0.02: HA CYS 123 - HB2 CYS 121 6.76 +/- 0.79 99.985% * 16.6050% (0.62 0.02 0.02) = 99.983% kept HA LYS+ 55 - HB2 CYS 121 40.90 +/- 9.00 0.007% * 22.0685% (0.83 0.02 0.02) = 0.009% HA SER 77 - HB2 CYS 121 55.83 +/-13.91 0.005% * 16.6050% (0.62 0.02 0.02) = 0.005% HB THR 46 - HB2 CYS 121 47.33 +/- 9.49 0.002% * 16.6050% (0.62 0.02 0.02) = 0.002% HB THR 79 - HB2 CYS 121 56.43 +/-12.68 0.001% * 22.4144% (0.84 0.02 0.02) = 0.002% HA LYS+ 32 - HB2 CYS 121 52.02 +/-10.45 0.001% * 5.7020% (0.21 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 20 structures by 1.72 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 = 4.84, residual support = 122.8: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 99.819% * 96.7171% (0.73 4.84 122.83) = 99.999% kept HG3 ARG+ 84 - HG12 ILE 19 6.68 +/- 1.47 0.133% * 0.2754% (0.50 0.02 0.02) = 0.000% HB3 MET 97 - HG12 ILE 19 6.64 +/- 0.72 0.044% * 0.4540% (0.83 0.02 2.24) = 0.000% HB3 LYS+ 81 - HG12 ILE 19 10.15 +/- 1.20 0.004% * 0.5188% (0.95 0.02 0.02) = 0.000% HG2 PRO 52 - HG12 ILE 19 14.03 +/- 0.65 0.000% * 0.3175% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG12 ILE 19 16.36 +/- 0.73 0.000% * 0.3801% (0.69 0.02 0.02) = 0.000% HB ILE 100 - HG12 ILE 19 16.86 +/- 0.78 0.000% * 0.4000% (0.73 0.02 0.02) = 0.000% T HD3 LYS+ 55 - HG12 ILE 19 19.13 +/- 1.08 0.000% * 0.4540% (0.83 0.02 0.02) = 0.000% HB3 MET 126 - HG12 ILE 19 64.94 +/-16.21 0.000% * 0.4832% (0.88 0.02 0.02) = 0.000% Distance limit 4.13 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 = 4.24, residual support = 111.8: * O HG13 ILE 68 - HG12 ILE 68 1.75 +/- 0.00 99.689% * 97.5427% (0.84 4.24 111.75) = 99.999% kept HG13 ILE 100 - HG12 ILE 68 5.79 +/- 1.31 0.256% * 0.1891% (0.35 0.02 0.02) = 0.000% HG LEU 67 - HG12 ILE 68 6.35 +/- 0.56 0.051% * 0.1726% (0.32 0.02 34.37) = 0.000% HG2 LYS+ 78 - HG12 ILE 68 11.71 +/- 0.56 0.001% * 0.3683% (0.68 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 68 13.48 +/- 0.26 0.000% * 0.4351% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG12 ILE 68 12.54 +/- 0.37 0.001% * 0.2062% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG12 ILE 68 15.12 +/- 0.77 0.000% * 0.3515% (0.64 0.02 0.02) = 0.000% QB ALA 93 - HG12 ILE 68 16.78 +/- 0.35 0.000% * 0.1891% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 81 - HG12 ILE 68 17.52 +/- 1.11 0.000% * 0.0910% (0.17 0.02 0.02) = 0.000% QB ALA 11 - HG12 ILE 68 20.69 +/- 1.62 0.000% * 0.2239% (0.41 0.02 0.02) = 0.000% QB ALA 37 - HG12 ILE 68 18.37 +/- 0.21 0.000% * 0.1024% (0.19 0.02 0.02) = 0.000% HB3 LEU 17 - HG12 ILE 68 19.40 +/- 0.29 0.000% * 0.1279% (0.23 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.684, support = 4.24, residual support = 111.8: * O HG12 ILE 68 - HG13 ILE 68 1.75 +/- 0.00 99.330% * 94.9908% (0.68 4.24 111.75) = 99.998% kept QD1 LEU 67 - HG13 ILE 68 4.77 +/- 0.77 0.350% * 0.5222% (0.80 0.02 34.37) = 0.002% HG12 ILE 68 - HG13 ILE 100 5.79 +/- 1.31 0.255% * 0.0557% (0.09 0.02 0.02) = 0.000% QG1 VAL 47 - HG13 ILE 68 8.75 +/- 0.73 0.007% * 0.4735% (0.72 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 68 8.56 +/- 0.49 0.008% * 0.4219% (0.64 0.02 0.02) = 0.000% QD1 LEU 67 - HG13 ILE 100 6.73 +/- 0.60 0.037% * 0.0649% (0.10 0.02 8.27) = 0.000% QG1 VAL 80 - HG13 ILE 68 11.07 +/- 1.13 0.002% * 0.2013% (0.31 0.02 0.02) = 0.000% QG2 VAL 80 - HG13 ILE 68 12.85 +/- 0.81 0.001% * 0.5657% (0.86 0.02 0.02) = 0.000% QG1 VAL 47 - HG13 ILE 100 9.08 +/- 0.37 0.005% * 0.0589% (0.09 0.02 0.02) = 0.000% QD1 LEU 17 - HG13 ILE 68 13.09 +/- 0.53 0.001% * 0.2448% (0.37 0.02 0.02) = 0.000% QG1 VAL 105 - HG13 ILE 68 13.85 +/- 0.96 0.000% * 0.2224% (0.34 0.02 0.02) = 0.000% QG2 VAL 105 - HG13 ILE 68 15.56 +/- 1.28 0.000% * 0.2681% (0.41 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 100 11.96 +/- 0.84 0.001% * 0.0524% (0.08 0.02 0.02) = 0.000% QG1 VAL 105 - HG13 ILE 100 12.27 +/- 0.99 0.001% * 0.0277% (0.04 0.02 0.02) = 0.000% QG2 VAL 105 - HG13 ILE 100 13.76 +/- 1.33 0.001% * 0.0333% (0.05 0.02 0.02) = 0.000% QG2 VAL 87 - HG13 ILE 68 20.49 +/- 0.61 0.000% * 0.4219% (0.64 0.02 0.02) = 0.000% QG2 VAL 80 - HG13 ILE 100 15.76 +/- 0.83 0.000% * 0.0703% (0.11 0.02 0.02) = 0.000% QD1 LEU 17 - HG13 ILE 100 13.78 +/- 0.34 0.000% * 0.0304% (0.05 0.02 0.02) = 0.000% QG1 VAL 80 - HG13 ILE 100 13.92 +/- 1.05 0.000% * 0.0250% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG13 ILE 68 30.03 +/- 4.14 0.000% * 0.4984% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG13 ILE 68 43.33 +/-10.73 0.000% * 0.5657% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG13 ILE 100 27.60 +/- 4.14 0.000% * 0.0620% (0.09 0.02 0.02) = 0.000% QG2 VAL 87 - HG13 ILE 100 22.74 +/- 0.82 0.000% * 0.0524% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG13 ILE 100 41.10 +/-10.48 0.000% * 0.0703% (0.11 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.879, support = 4.54, residual support = 111.7: * O QD1 ILE 68 - HG12 ILE 68 2.15 +/- 0.02 98.805% * 97.5096% (0.88 4.54 111.75) = 99.996% kept HG3 LYS+ 66 - HG12 ILE 68 5.44 +/- 0.67 0.535% * 0.3733% (0.76 0.02 0.02) = 0.002% HG LEU 74 - HG12 ILE 68 5.95 +/- 1.11 0.422% * 0.2956% (0.61 0.02 2.22) = 0.001% QG1 VAL 40 - HG12 ILE 68 6.64 +/- 0.65 0.131% * 0.4265% (0.87 0.02 0.02) = 0.001% QG2 VAL 65 - HG12 ILE 68 7.37 +/- 0.32 0.064% * 0.4294% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG12 ILE 68 9.23 +/- 0.91 0.019% * 0.3733% (0.76 0.02 0.02) = 0.000% QG2 ILE 101 - HG12 ILE 68 10.16 +/- 0.40 0.009% * 0.2154% (0.44 0.02 0.02) = 0.000% QG2 THR 96 - HG12 ILE 68 9.38 +/- 0.34 0.015% * 0.0958% (0.20 0.02 0.02) = 0.000% QG2 ILE 48 - HG12 ILE 68 14.08 +/- 0.41 0.001% * 0.2811% (0.58 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.878, support = 4.83, residual support = 122.7: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 76.717% * 96.7827% (0.88 4.84 122.83) = 99.882% kept O T QD1 ILE 19 - HG13 ILE 19 2.14 +/- 0.01 23.225% * 0.3770% (0.83 0.02 122.83) = 0.118% QG2 VAL 94 - HG13 ILE 19 6.86 +/- 0.65 0.025% * 0.3941% (0.87 0.02 0.02) = 0.000% QG2 ILE 101 - HD3 LYS+ 55 8.20 +/- 1.57 0.014% * 0.0720% (0.16 0.02 0.02) = 0.000% QG2 ILE 48 - HD3 LYS+ 55 9.50 +/- 1.90 0.009% * 0.0950% (0.21 0.02 0.02) = 0.000% QG2 THR 96 - HG13 ILE 19 9.18 +/- 0.42 0.004% * 0.1260% (0.28 0.02 0.02) = 0.000% QG2 ILE 68 - HG13 ILE 19 12.59 +/- 0.37 0.001% * 0.3941% (0.87 0.02 0.02) = 0.000% QG1 VAL 65 - HG13 ILE 19 11.87 +/- 0.77 0.001% * 0.1988% (0.44 0.02 0.02) = 0.000% QG2 ILE 48 - HG13 ILE 19 13.60 +/- 0.68 0.000% * 0.4083% (0.90 0.02 0.02) = 0.000% QG1 VAL 65 - HD3 LYS+ 55 10.17 +/- 1.50 0.003% * 0.0462% (0.10 0.02 0.02) = 0.000% QG1 VAL 62 - HG13 ILE 19 13.94 +/- 1.34 0.000% * 0.3270% (0.72 0.02 0.02) = 0.000% QG2 ILE 101 - HG13 ILE 19 16.43 +/- 0.46 0.000% * 0.3094% (0.68 0.02 0.02) = 0.000% QG2 ILE 68 - HD3 LYS+ 55 16.35 +/- 2.27 0.000% * 0.0917% (0.20 0.02 0.02) = 0.000% QG1 VAL 62 - HD3 LYS+ 55 15.28 +/- 1.24 0.000% * 0.0761% (0.17 0.02 0.02) = 0.000% QG2 VAL 94 - HD3 LYS+ 55 17.08 +/- 1.76 0.000% * 0.0917% (0.20 0.02 0.02) = 0.000% T QD1 ILE 19 - HD3 LYS+ 55 16.67 +/- 1.14 0.000% * 0.0877% (0.19 0.02 0.02) = 0.000% QG2 THR 96 - HD3 LYS+ 55 15.05 +/- 2.27 0.000% * 0.0293% (0.06 0.02 0.02) = 0.000% T HG12 ILE 19 - HD3 LYS+ 55 19.13 +/- 1.08 0.000% * 0.0931% (0.20 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.984, support = 4.88, residual support = 167.2: * O T QD2 LEU 23 - HG LEU 23 2.11 +/- 0.02 50.028% * 98.8628% (0.99 4.90 167.78) = 99.631% kept O T QG1 VAL 122 - HB VAL 122 2.11 +/- 0.02 49.972% * 0.3668% (0.90 0.02 0.02) = 0.369% T QG1 VAL 122 - HG LEU 23 39.97 +/-10.38 0.000% * 0.4003% (0.98 0.02 0.02) = 0.000% T QD2 LEU 23 - HB VAL 122 38.91 +/- 9.56 0.000% * 0.3701% (0.91 0.02 0.02) = 0.000% Distance limit 4.55 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 = 5.61, residual support = 122.8: * O T QG2 ILE 19 - HG12 ILE 19 2.85 +/- 0.44 100.000% *100.0000% (0.76 5.61 122.83) = 100.000% kept Distance limit 4.77 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 = 0.927, support = 3.3, residual support = 24.2: * O HN THR 96 - HB THR 96 2.51 +/- 0.06 96.600% * 98.2115% (0.93 3.30 24.16) = 99.990% kept HN MET 97 - HB THR 96 4.46 +/- 0.04 3.149% * 0.2467% (0.38 0.02 10.00) = 0.008% HN ARG+ 22 - HB THR 96 7.34 +/- 0.21 0.159% * 0.5791% (0.90 0.02 4.49) = 0.001% HN PHE 21 - HB THR 96 8.31 +/- 0.24 0.075% * 0.5987% (0.93 0.02 0.02) = 0.000% HN LEU 17 - HB THR 96 10.89 +/- 0.69 0.016% * 0.3640% (0.57 0.02 0.02) = 0.000% Distance limit 4.51 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 = 2.49, residual support = 24.2: * O HA THR 96 - HB THR 96 3.06 +/- 0.00 99.906% * 96.3035% (0.30 2.49 24.16) = 99.999% kept HA GLU- 18 - HB THR 96 10.57 +/- 0.64 0.064% * 1.3752% (0.53 0.02 0.02) = 0.001% HA LEU 23 - HB THR 96 12.10 +/- 0.26 0.026% * 0.5048% (0.19 0.02 0.02) = 0.000% HB THR 39 - HB THR 96 16.95 +/- 0.37 0.004% * 1.4667% (0.56 0.02 0.02) = 0.000% HA ASP- 115 - HB THR 96 44.66 +/- 8.92 0.000% * 0.3498% (0.13 0.02 0.02) = 0.000% Distance limit 5.16 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 = 4.81, residual support = 82.6: * O HA ILE 100 - HG12 ILE 100 3.20 +/- 0.27 98.947% * 97.8733% (0.88 4.81 82.56) = 99.996% kept HA GLN 102 - HG12 ILE 100 7.90 +/- 0.95 1.039% * 0.4072% (0.88 0.02 0.02) = 0.004% HA GLU- 50 - HG12 ILE 100 16.50 +/- 1.26 0.006% * 0.1813% (0.39 0.02 0.02) = 0.000% HA SER 77 - HG12 ILE 100 18.35 +/- 1.01 0.003% * 0.2321% (0.50 0.02 0.02) = 0.000% HA LYS+ 32 - HG12 ILE 100 21.84 +/- 1.34 0.001% * 0.4257% (0.92 0.02 0.02) = 0.000% HB THR 79 - HG12 ILE 100 19.51 +/- 1.17 0.002% * 0.0982% (0.21 0.02 0.02) = 0.000% HA MET 126 - HG12 ILE 100 58.84 +/-16.44 0.000% * 0.4401% (0.95 0.02 0.02) = 0.000% HA CYS 123 - HG12 ILE 100 51.12 +/-14.41 0.000% * 0.2321% (0.50 0.02 0.02) = 0.000% HA MET 118 - HG12 ILE 100 42.12 +/- 9.89 0.000% * 0.1100% (0.24 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 2511 (3.92, 3.92, 69.47 ppm): 1 diagonal assignment: * HB THR 96 - HB THR 96 (0.90) kept Peak 2522 (1.65, 0.80, 27.97 ppm): 13 chemical-shift based assignments, quality = 0.546, support = 0.0166, residual support = 0.0166: HB3 MET 97 - QD2 LEU 67 3.59 +/- 0.40 52.459% * 11.6365% (0.66 0.02 0.02) = 83.235% kept HG LEU 43 - QD2 LEU 67 3.71 +/- 0.50 44.226% * 2.1687% (0.12 0.02 0.02) = 13.078% HB3 LYS+ 66 - QD2 LEU 67 7.10 +/- 0.19 0.857% * 13.9005% (0.78 0.02 8.61) = 1.625% HB ILE 100 - QD2 LEU 67 8.29 +/- 0.42 0.351% * 13.3852% (0.75 0.02 8.27) = 0.640% HG2 ARG+ 22 - QD2 LEU 67 8.49 +/- 1.02 0.346% * 12.2467% (0.69 0.02 0.02) = 0.578% HB ILE 68 - QD2 LEU 67 6.71 +/- 0.12 1.120% * 2.1687% (0.12 0.02 34.37) = 0.331% HG3 ARG+ 84 - QD2 LEU 67 10.12 +/- 0.81 0.102% * 15.7077% (0.89 0.02 0.02) = 0.218% HB3 LYS+ 81 - QD2 LEU 67 9.89 +/- 0.36 0.119% * 7.8002% (0.44 0.02 0.02) = 0.127% HG LEU 23 - QD2 LEU 67 8.63 +/- 0.62 0.255% * 3.1713% (0.18 0.02 0.02) = 0.110% HG12 ILE 101 - QD2 LEU 67 9.46 +/- 0.20 0.146% * 2.4726% (0.14 0.02 0.02) = 0.049% HD3 LYS+ 55 - QD2 LEU 67 13.69 +/- 1.44 0.018% * 2.8065% (0.16 0.02 0.02) = 0.007% HB3 MET 126 - QD2 LEU 67 51.59 +/-13.63 0.000% * 10.3666% (0.58 0.02 0.02) = 0.000% HB VAL 122 - QD2 LEU 67 43.59 +/-10.63 0.000% * 2.1687% (0.12 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2523 (1.40, 1.22, 28.00 ppm): 14 chemical-shift based assignments, quality = 0.953, support = 3.46, residual support = 82.6: * O HG13 ILE 100 - HG12 ILE 100 1.75 +/- 0.00 96.589% * 96.4649% (0.95 3.46 82.56) = 99.989% kept HG13 ILE 68 - HG12 ILE 100 4.27 +/- 1.22 3.362% * 0.2989% (0.51 0.02 0.02) = 0.011% HG LEU 67 - HG12 ILE 100 8.00 +/- 1.35 0.016% * 0.5483% (0.94 0.02 8.27) = 0.000% HG3 ARG+ 22 - HG12 ILE 100 7.42 +/- 1.32 0.028% * 0.0877% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 44 - HG12 ILE 100 10.94 +/- 1.41 0.002% * 0.2336% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG12 ILE 100 13.49 +/- 1.40 0.001% * 0.5245% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 55 - HG12 ILE 100 13.81 +/- 1.52 0.001% * 0.0877% (0.15 0.02 0.02) = 0.000% QB ALA 93 - HG12 ILE 100 18.26 +/- 1.14 0.000% * 0.5569% (0.95 0.02 0.02) = 0.000% QG2 THR 38 - HG12 ILE 100 14.91 +/- 1.10 0.000% * 0.1417% (0.24 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 100 16.54 +/- 1.00 0.000% * 0.1938% (0.33 0.02 0.02) = 0.000% QB ALA 37 - HG12 ILE 100 20.60 +/- 1.10 0.000% * 0.4746% (0.81 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG12 ILE 100 16.38 +/- 1.21 0.000% * 0.1124% (0.19 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 100 21.13 +/- 1.22 0.000% * 0.1754% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG12 ILE 100 32.42 +/- 6.90 0.000% * 0.0995% (0.17 0.02 0.02) = 0.000% Distance limit 3.46 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 = 3.46, residual support = 82.6: * O T HG12 ILE 100 - HG13 ILE 100 1.75 +/- 0.00 96.540% * 98.8130% (0.92 3.46 82.56) = 99.995% kept T HG12 ILE 100 - HG13 ILE 68 4.27 +/- 1.22 3.360% * 0.1438% (0.23 0.02 0.02) = 0.005% HB2 LEU 67 - HG13 ILE 68 5.92 +/- 0.73 0.079% * 0.0938% (0.15 0.02 34.37) = 0.000% HB3 ARG+ 22 - HG13 ILE 100 8.55 +/- 0.85 0.009% * 0.4609% (0.74 0.02 0.02) = 0.000% HB2 LEU 67 - HG13 ILE 100 9.06 +/- 0.80 0.006% * 0.3724% (0.60 0.02 8.27) = 0.000% HB3 ARG+ 22 - HG13 ILE 68 9.10 +/- 0.76 0.006% * 0.1161% (0.19 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.912, support = 4.37, residual support = 129.1: * O HB2 LEU 67 - QD2 LEU 67 2.49 +/- 0.11 99.813% * 99.1800% (0.91 4.37 129.12) = 99.999% kept T HG12 ILE 100 - QD2 LEU 67 8.25 +/- 1.13 0.106% * 0.3664% (0.74 0.02 8.27) = 0.000% HB3 ARG+ 22 - QD2 LEU 67 8.38 +/- 0.82 0.081% * 0.4536% (0.91 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2527 (0.84, 1.40, 27.94 ppm): 20 chemical-shift based assignments, quality = 0.151, support = 4.65, residual support = 82.6: * O T QG2 ILE 100 - HG13 ILE 100 2.52 +/- 0.16 94.921% * 84.6023% (0.15 4.65 82.56) = 99.996% kept T QG2 ILE 100 - HG13 ILE 68 4.86 +/- 0.77 4.605% * 0.0521% (0.02 0.02 0.02) = 0.003% QD2 LEU 67 - HG13 ILE 68 6.48 +/- 0.61 0.398% * 0.0591% (0.02 0.02 34.37) = 0.000% QD2 LEU 67 - HG13 ILE 100 9.08 +/- 0.65 0.045% * 0.4127% (0.17 0.02 8.27) = 0.000% QD1 ILE 29 - HG13 ILE 100 12.16 +/- 0.37 0.008% * 2.2294% (0.92 0.02 0.02) = 0.000% QD2 LEU 17 - HG13 ILE 100 14.04 +/- 0.43 0.003% * 1.1472% (0.48 0.02 0.02) = 0.000% QD1 ILE 29 - HG13 ILE 68 12.07 +/- 0.61 0.009% * 0.3193% (0.13 0.02 0.02) = 0.000% QG1 VAL 94 - HG13 ILE 100 16.77 +/- 0.66 0.001% * 1.7114% (0.71 0.02 0.02) = 0.000% T QD2 LEU 17 - HG13 ILE 68 12.80 +/- 0.60 0.006% * 0.1643% (0.07 0.02 0.02) = 0.000% QG2 VAL 13 - HG13 ILE 100 21.64 +/- 1.47 0.000% * 2.0444% (0.85 0.02 0.02) = 0.000% QG1 VAL 94 - HG13 ILE 68 15.44 +/- 0.52 0.002% * 0.2451% (0.10 0.02 0.02) = 0.000% QG1 VAL 13 - HG13 ILE 100 22.82 +/- 1.54 0.000% * 2.2294% (0.92 0.02 0.02) = 0.000% QD2 LEU 90 - HG13 ILE 100 24.16 +/- 1.42 0.000% * 0.8845% (0.37 0.02 0.02) = 0.000% QG2 VAL 13 - HG13 ILE 68 21.43 +/- 1.38 0.000% * 0.2928% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG13 ILE 100 40.68 +/-10.17 0.000% * 2.3516% (0.97 0.02 0.02) = 0.000% QG1 VAL 13 - HG13 ILE 68 22.59 +/- 1.40 0.000% * 0.3193% (0.13 0.02 0.02) = 0.000% QD1 LEU 90 - HG13 ILE 100 24.99 +/- 1.43 0.000% * 0.4127% (0.17 0.02 0.02) = 0.000% QD2 LEU 90 - HG13 ILE 68 22.73 +/- 1.25 0.000% * 0.1267% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG13 ILE 68 42.88 +/-10.48 0.000% * 0.3367% (0.14 0.02 0.02) = 0.000% QD1 LEU 90 - HG13 ILE 68 23.61 +/- 1.28 0.000% * 0.0591% (0.02 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2528 (0.83, 1.22, 27.96 ppm): 8 chemical-shift based assignments, quality = 0.207, support = 0.0121, residual support = 5.01: T QD2 LEU 67 - HG12 ILE 100 8.25 +/- 1.13 80.490% * 5.5589% (0.34 0.02 8.27) = 60.617% kept QD1 ILE 29 - HG12 ILE 100 11.35 +/- 1.01 12.330% * 16.2606% (1.00 0.02 0.02) = 27.162% QD2 LEU 17 - HG12 ILE 100 13.19 +/- 1.14 4.890% * 11.8339% (0.73 0.02 0.02) = 7.840% QG1 VAL 94 - HG12 ILE 100 16.12 +/- 1.13 1.499% * 15.0438% (0.92 0.02 0.02) = 3.054% QG1 VAL 13 - HG12 ILE 100 22.19 +/- 1.73 0.256% * 16.2606% (1.00 0.02 0.02) = 0.563% QG2 VAL 13 - HG12 ILE 100 21.01 +/- 1.66 0.342% * 10.5424% (0.65 0.02 0.02) = 0.489% QD2 LEU 90 - HG12 ILE 100 23.48 +/- 1.73 0.169% * 9.8845% (0.61 0.02 0.02) = 0.226% HG2 LYS+ 117 - HG12 ILE 100 40.77 +/- 9.95 0.025% * 14.6154% (0.90 0.02 0.02) = 0.049% Distance limit 4.37 A violated in 20 structures by 3.88 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 = 0.371, support = 3.15, residual support = 19.6: * QD2 LEU 74 - QD2 LEU 67 2.32 +/- 0.54 70.151% * 98.3795% (0.37 3.17 19.69) = 99.304% kept QD2 LEU 43 - QD2 LEU 67 3.12 +/- 1.03 29.849% * 1.6205% (0.98 0.02 0.02) = 0.696% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2531 (-0.04, 0.81, 27.84 ppm): 1 chemical-shift based assignment, quality = 0.736, support = 2.0, residual support = 19.7: * QD1 LEU 74 - QD2 LEU 67 4.05 +/- 0.08 100.000% *100.0000% (0.74 2.00 19.69) = 100.000% kept Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2532 (8.47, 0.72, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 5.59, residual support = 176.6: * HN LEU 74 - HG LEU 74 3.15 +/- 0.78 99.967% * 98.0000% (0.61 5.59 176.65) = 100.000% kept HN GLU- 18 - HG LEU 74 15.57 +/- 1.02 0.019% * 0.3043% (0.53 0.02 0.02) = 0.000% HN GLY 92 - HG LEU 74 19.44 +/- 0.87 0.004% * 0.5471% (0.94 0.02 0.02) = 0.000% HN GLU- 10 - HG LEU 74 18.08 +/- 1.37 0.009% * 0.1973% (0.34 0.02 0.02) = 0.000% HN GLU- 107 - HG LEU 74 27.01 +/- 2.55 0.000% * 0.5771% (1.00 0.02 0.02) = 0.000% HN LYS+ 113 - HG LEU 74 37.24 +/- 6.44 0.000% * 0.3742% (0.65 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2533 (4.47, 2.05, 27.61 ppm): 36 chemical-shift based assignments, quality = 0.0947, support = 0.0171, residual support = 0.0171: HA MET 118 - HG2 PRO 116 6.27 +/- 0.95 91.994% * 1.2936% (0.11 0.02 0.02) = 85.503% kept HA LYS+ 32 - HG3 PRO 86 14.95 +/- 1.00 0.824% * 10.3890% (0.89 0.02 0.02) = 6.148% HB THR 79 - HG3 PRO 86 10.87 +/- 0.75 4.414% * 1.7874% (0.15 0.02 0.02) = 5.668% HA SER 77 - HG3 PRO 86 17.29 +/- 0.81 0.266% * 4.7624% (0.41 0.02 0.02) = 0.912% HA MET 118 - HG2 PRO 112 17.90 +/- 2.55 1.155% * 0.5906% (0.05 0.02 0.02) = 0.490% HA CYS 123 - HG2 PRO 116 18.54 +/- 1.65 0.274% * 1.5591% (0.13 0.02 0.02) = 0.307% HA GLU- 50 - HG3 PRO 86 22.85 +/- 1.10 0.061% * 6.0946% (0.52 0.02 0.02) = 0.265% HA ILE 100 - HG3 PRO 86 25.95 +/- 0.64 0.025% * 11.3547% (0.97 0.02 0.02) = 0.201% HA GLN 102 - HG2 PRO 116 34.14 +/- 7.69 0.030% * 3.7172% (0.32 0.02 0.02) = 0.080% HA MET 118 - HG3 PRO 112 18.89 +/- 2.50 0.616% * 0.1570% (0.01 0.02 0.02) = 0.070% HA GLN 102 - HG3 PRO 86 31.02 +/- 0.73 0.008% * 11.3547% (0.97 0.02 0.02) = 0.069% HA GLN 102 - HG2 PRO 112 25.57 +/- 4.93 0.055% * 1.6971% (0.15 0.02 0.02) = 0.066% HA MET 126 - HG2 PRO 116 27.64 +/- 2.14 0.023% * 3.7587% (0.32 0.02 0.02) = 0.062% HA ILE 100 - HG2 PRO 112 28.43 +/- 5.27 0.026% * 1.6971% (0.15 0.02 0.02) = 0.032% HA ILE 100 - HG2 PRO 116 36.26 +/- 8.18 0.009% * 3.7172% (0.32 0.02 0.02) = 0.025% HA GLN 102 - HG3 PRO 112 24.92 +/- 4.84 0.065% * 0.4513% (0.04 0.02 0.02) = 0.021% HA CYS 123 - HG2 PRO 112 29.21 +/- 3.71 0.025% * 0.7118% (0.06 0.02 0.02) = 0.013% HA GLU- 50 - HG2 PRO 112 29.57 +/- 5.49 0.018% * 0.9109% (0.08 0.02 0.02) = 0.012% HA ILE 100 - HG3 PRO 112 27.91 +/- 5.30 0.030% * 0.4513% (0.04 0.02 0.02) = 0.010% HA MET 126 - HG2 PRO 112 37.85 +/- 5.12 0.006% * 1.7160% (0.15 0.02 0.02) = 0.008% HA SER 77 - HG2 PRO 116 48.27 +/-10.53 0.007% * 1.5591% (0.13 0.02 0.02) = 0.007% HA GLU- 50 - HG2 PRO 116 36.01 +/- 6.87 0.005% * 1.9952% (0.17 0.02 0.02) = 0.007% HA MET 126 - HG3 PRO 86 72.02 +/-17.57 0.001% * 11.4816% (0.98 0.02 0.02) = 0.005% HA GLU- 50 - HG3 PRO 112 29.41 +/- 5.87 0.023% * 0.2422% (0.02 0.02 0.02) = 0.004% HA LYS+ 32 - HG2 PRO 116 44.69 +/- 8.05 0.001% * 3.4010% (0.29 0.02 0.02) = 0.003% HA LYS+ 32 - HG2 PRO 112 39.12 +/- 5.48 0.002% * 1.5527% (0.13 0.02 0.02) = 0.003% HA CYS 123 - HG3 PRO 112 30.12 +/- 3.47 0.018% * 0.1893% (0.02 0.02 0.02) = 0.002% HA MET 126 - HG3 PRO 112 38.70 +/- 4.86 0.005% * 0.4563% (0.04 0.02 0.02) = 0.002% HA CYS 123 - HG3 PRO 86 65.19 +/-15.25 0.000% * 4.7624% (0.41 0.02 0.02) = 0.001% HA SER 77 - HG2 PRO 112 40.49 +/- 6.57 0.003% * 0.7118% (0.06 0.02 0.02) = 0.001% HA MET 118 - HG3 PRO 86 57.48 +/-10.39 0.000% * 3.9514% (0.34 0.02 0.02) = 0.001% HA LYS+ 32 - HG3 PRO 112 39.05 +/- 5.78 0.003% * 0.4129% (0.04 0.02 0.02) = 0.001% HB THR 79 - HG2 PRO 116 49.00 +/- 9.44 0.002% * 0.5851% (0.05 0.02 0.02) = 0.001% HA SER 77 - HG3 PRO 112 40.05 +/- 6.34 0.003% * 0.1893% (0.02 0.02 0.02) = 0.000% HB THR 79 - HG2 PRO 112 41.79 +/- 5.77 0.002% * 0.2671% (0.02 0.02 0.02) = 0.000% HB THR 79 - HG3 PRO 112 41.47 +/- 5.71 0.002% * 0.0710% (0.01 0.02 0.02) = 0.000% Reference assignment not found: HA PRO 86 - HG3 PRO 86 Distance limit 4.87 A violated in 19 structures by 1.41 A, eliminated. Peak unassigned. Peak 2534 (4.29, 1.77, 27.51 ppm): 30 chemical-shift based assignments, quality = 0.685, support = 3.96, residual support = 104.1: O HA ARG+ 84 - HG2 ARG+ 84 3.89 +/- 0.31 44.991% * 89.8356% (0.69 3.98 104.63) = 99.489% kept HA PRO 52 - HG3 ARG+ 53 4.65 +/- 1.21 29.950% * 0.3138% (0.48 0.02 24.02) = 0.231% HA ASP- 36 - HG2 ARG+ 84 5.14 +/- 1.03 14.247% * 0.4752% (0.72 0.02 0.02) = 0.167% HA SER 85 - HG2 ARG+ 84 5.32 +/- 0.74 9.386% * 0.4515% (0.69 0.02 7.68) = 0.104% HA VAL 94 - HG2 ARG+ 84 8.94 +/- 0.81 0.325% * 0.4752% (0.72 0.02 0.02) = 0.004% HA GLU- 56 - HG3 ARG+ 53 8.94 +/- 1.35 0.469% * 0.2103% (0.32 0.02 0.02) = 0.002% HA ILE 29 - HG3 ARG+ 53 8.57 +/- 1.10 0.471% * 0.1202% (0.18 0.02 0.02) = 0.001% HA LEU 90 - HG2 ARG+ 84 12.73 +/- 1.39 0.043% * 0.6001% (0.91 0.02 0.02) = 0.001% HA ALA 93 - HG2 ARG+ 84 11.54 +/- 0.90 0.067% * 0.0959% (0.15 0.02 0.02) = 0.000% HA GLU- 75 - HG2 ARG+ 84 14.16 +/- 1.21 0.023% * 0.1919% (0.29 0.02 0.02) = 0.000% HA ILE 29 - HG2 ARG+ 84 15.40 +/- 1.11 0.013% * 0.1729% (0.26 0.02 0.02) = 0.000% HA PRO 52 - HG2 ARG+ 84 19.80 +/- 1.50 0.003% * 0.4515% (0.69 0.02 0.02) = 0.000% HA VAL 94 - HG3 ARG+ 53 20.67 +/- 1.20 0.002% * 0.3303% (0.50 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 ARG+ 53 21.42 +/- 1.40 0.002% * 0.3138% (0.48 0.02 0.02) = 0.000% HA LEU 90 - HG3 ARG+ 53 23.86 +/- 1.80 0.001% * 0.4171% (0.64 0.02 0.02) = 0.000% HA THR 106 - HG3 ARG+ 53 25.91 +/- 3.17 0.001% * 0.4171% (0.64 0.02 0.02) = 0.000% HA SER 85 - HG3 ARG+ 53 24.53 +/- 1.52 0.001% * 0.3138% (0.48 0.02 0.02) = 0.000% HA GLU- 64 - HG3 ARG+ 53 21.52 +/- 0.59 0.002% * 0.1474% (0.22 0.02 0.02) = 0.000% HA GLU- 56 - HG2 ARG+ 84 26.09 +/- 2.68 0.001% * 0.3027% (0.46 0.02 0.02) = 0.000% HA GLU- 64 - HG2 ARG+ 84 24.25 +/- 1.22 0.001% * 0.2121% (0.32 0.02 0.02) = 0.000% HA ASP- 36 - HG3 ARG+ 53 25.81 +/- 1.26 0.001% * 0.3303% (0.50 0.02 0.02) = 0.000% HA VAL 122 - HG3 ARG+ 53 45.64 +/-11.53 0.000% * 0.3989% (0.61 0.02 0.02) = 0.000% HA GLU- 75 - HG3 ARG+ 53 26.33 +/- 0.69 0.000% * 0.1334% (0.20 0.02 0.02) = 0.000% HA CYS 121 - HG3 ARG+ 53 43.86 +/-10.45 0.000% * 0.4088% (0.62 0.02 0.02) = 0.000% HA THR 106 - HG2 ARG+ 84 35.18 +/- 2.09 0.000% * 0.6001% (0.91 0.02 0.02) = 0.000% HB3 CYS 121 - HG3 ARG+ 53 43.97 +/-10.15 0.000% * 0.4312% (0.66 0.02 0.02) = 0.000% HA ALA 93 - HG3 ARG+ 53 24.34 +/- 1.20 0.001% * 0.0667% (0.10 0.02 0.02) = 0.000% HA VAL 122 - HG2 ARG+ 84 58.39 +/-13.52 0.000% * 0.5740% (0.87 0.02 0.02) = 0.000% HB3 CYS 121 - HG2 ARG+ 84 56.90 +/-11.91 0.000% * 0.6204% (0.95 0.02 0.02) = 0.000% HA CYS 121 - HG2 ARG+ 84 56.88 +/-11.96 0.000% * 0.5882% (0.90 0.02 0.02) = 0.000% Distance limit 5.07 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 = 0.916, support = 4.13, residual support = 104.3: * O HA ARG+ 84 - HG3 ARG+ 84 3.57 +/- 0.30 43.975% * 91.8349% (0.92 4.15 104.63) = 99.689% kept HA SER 85 - HG3 ARG+ 84 4.41 +/- 0.68 17.358% * 0.4428% (0.92 0.02 7.68) = 0.190% O HA PRO 52 - HG2 PRO 52 3.97 +/- 0.00 23.042% * 0.1257% (0.26 0.02 124.92) = 0.072% HA ASP- 36 - HG3 ARG+ 84 5.64 +/- 0.84 4.374% * 0.2279% (0.47 0.02 0.02) = 0.025% HA GLU- 64 - HG12 ILE 101 4.64 +/- 0.34 10.214% * 0.0808% (0.17 0.02 2.84) = 0.020% HA VAL 94 - HG3 ARG+ 84 8.36 +/- 0.71 0.268% * 0.4518% (0.94 0.02 0.02) = 0.003% HA GLU- 56 - HG2 PRO 52 7.86 +/- 1.05 0.527% * 0.1016% (0.21 0.02 0.02) = 0.001% HA LEU 90 - HG3 ARG+ 84 12.11 +/- 1.27 0.035% * 0.4589% (0.95 0.02 0.02) = 0.000% HA GLU- 56 - HG12 ILE 101 11.54 +/- 0.67 0.042% * 0.1019% (0.21 0.02 0.02) = 0.000% HA GLU- 75 - HG3 ARG+ 84 14.57 +/- 1.08 0.011% * 0.2650% (0.55 0.02 0.02) = 0.000% HA THR 106 - HG12 ILE 101 13.76 +/- 1.20 0.016% * 0.1019% (0.21 0.02 0.02) = 0.000% HA PRO 52 - HG12 ILE 101 14.01 +/- 0.46 0.012% * 0.1261% (0.26 0.02 0.02) = 0.000% HA ALA 11 - HG2 PRO 52 13.51 +/- 2.71 0.031% * 0.0263% (0.05 0.02 0.02) = 0.000% HB3 SER 49 - HG2 PRO 52 12.02 +/- 0.35 0.031% * 0.0208% (0.04 0.02 0.02) = 0.000% HA PRO 52 - HG3 ARG+ 84 20.24 +/- 1.26 0.001% * 0.4428% (0.92 0.02 0.02) = 0.000% HA GLU- 75 - HG12 ILE 101 15.28 +/- 0.26 0.007% * 0.0755% (0.16 0.02 0.02) = 0.000% HA VAL 94 - HG2 PRO 52 17.17 +/- 0.67 0.004% * 0.1283% (0.27 0.02 0.02) = 0.000% HA GLU- 64 - HG2 PRO 52 16.43 +/- 0.44 0.005% * 0.0806% (0.17 0.02 0.02) = 0.000% HA ARG+ 84 - HG2 PRO 52 17.77 +/- 0.79 0.003% * 0.1257% (0.26 0.02 0.02) = 0.000% HB3 SER 49 - HG12 ILE 101 13.21 +/- 0.48 0.017% * 0.0209% (0.04 0.02 0.02) = 0.000% HA ASN 76 - HG3 ARG+ 84 17.99 +/- 1.08 0.003% * 0.1167% (0.24 0.02 0.02) = 0.000% HA ALA 11 - HG3 ARG+ 84 18.43 +/- 2.30 0.003% * 0.0926% (0.19 0.02 0.02) = 0.000% HA GLU- 107 - HG12 ILE 101 16.29 +/- 1.69 0.006% * 0.0371% (0.08 0.02 0.02) = 0.000% HA ARG+ 84 - HG12 ILE 101 21.11 +/- 0.50 0.001% * 0.1261% (0.26 0.02 0.02) = 0.000% HA SER 85 - HG2 PRO 52 21.33 +/- 0.90 0.001% * 0.1257% (0.26 0.02 0.02) = 0.000% HB3 SER 49 - HG3 ARG+ 84 19.63 +/- 1.00 0.002% * 0.0733% (0.15 0.02 0.02) = 0.000% HA GLU- 64 - HG3 ARG+ 84 24.82 +/- 0.99 0.000% * 0.2839% (0.59 0.02 0.02) = 0.000% HA ASN 76 - HG12 ILE 101 17.36 +/- 0.48 0.003% * 0.0332% (0.07 0.02 0.02) = 0.000% HA GLU- 56 - HG3 ARG+ 84 26.63 +/- 2.43 0.000% * 0.3578% (0.74 0.02 0.02) = 0.000% HA LEU 90 - HG2 PRO 52 22.28 +/- 1.04 0.001% * 0.1303% (0.27 0.02 0.02) = 0.000% HA THR 106 - HG2 PRO 52 22.52 +/- 2.54 0.001% * 0.1016% (0.21 0.02 0.02) = 0.000% HA VAL 94 - HG12 ILE 101 22.39 +/- 0.35 0.001% * 0.1286% (0.27 0.02 0.02) = 0.000% HA GLU- 75 - HG2 PRO 52 20.94 +/- 0.46 0.001% * 0.0753% (0.16 0.02 0.02) = 0.000% HA ASP- 36 - HG2 PRO 52 22.15 +/- 0.30 0.001% * 0.0647% (0.13 0.02 0.02) = 0.000% HA ASP- 36 - HG12 ILE 101 22.36 +/- 0.29 0.001% * 0.0649% (0.13 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 101 25.31 +/- 0.48 0.000% * 0.1261% (0.26 0.02 0.02) = 0.000% HA GLU- 107 - HG2 PRO 52 24.05 +/- 3.17 0.001% * 0.0370% (0.08 0.02 0.02) = 0.000% HA LEU 90 - HG12 ILE 101 29.61 +/- 0.78 0.000% * 0.1307% (0.27 0.02 0.02) = 0.000% HA THR 106 - HG3 ARG+ 84 35.77 +/- 1.69 0.000% * 0.3578% (0.74 0.02 0.02) = 0.000% HA ASN 76 - HG2 PRO 52 24.23 +/- 0.57 0.000% * 0.0331% (0.07 0.02 0.02) = 0.000% HA VAL 122 - HG2 PRO 52 46.35 +/-11.93 0.000% * 0.1326% (0.28 0.02 0.02) = 0.000% HA ALA 11 - HG12 ILE 101 24.18 +/- 1.85 0.000% * 0.0264% (0.05 0.02 0.02) = 0.000% HA VAL 122 - HG12 ILE 101 44.29 +/-11.31 0.000% * 0.1330% (0.28 0.02 0.02) = 0.000% HB3 CYS 121 - HG2 PRO 52 44.80 +/-10.18 0.000% * 0.1153% (0.24 0.02 0.02) = 0.000% HA CYS 121 - HG2 PRO 52 44.67 +/-10.47 0.000% * 0.0965% (0.20 0.02 0.02) = 0.000% HB3 CYS 121 - HG12 ILE 101 42.96 +/- 9.42 0.000% * 0.1156% (0.24 0.02 0.02) = 0.000% HA CYS 121 - HG12 ILE 101 42.66 +/- 9.70 0.000% * 0.0968% (0.20 0.02 0.02) = 0.000% HA GLU- 107 - HG3 ARG+ 84 37.52 +/- 2.39 0.000% * 0.1302% (0.27 0.02 0.02) = 0.000% HA VAL 122 - HG3 ARG+ 84 59.22 +/-13.58 0.000% * 0.4671% (0.97 0.02 0.02) = 0.000% HA ASN 119 - HG2 PRO 52 41.55 +/- 9.62 0.000% * 0.0370% (0.08 0.02 0.02) = 0.000% HA ASN 119 - HG12 ILE 101 39.46 +/- 8.79 0.000% * 0.0371% (0.08 0.02 0.02) = 0.000% HB3 CYS 121 - HG3 ARG+ 84 57.71 +/-11.96 0.000% * 0.4061% (0.84 0.02 0.02) = 0.000% HA CYS 121 - HG3 ARG+ 84 57.69 +/-11.98 0.000% * 0.3399% (0.71 0.02 0.02) = 0.000% HA ASN 119 - HG3 ARG+ 84 55.10 +/-10.91 0.000% * 0.1302% (0.27 0.02 0.02) = 0.000% Distance limit 4.99 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 = 0.282, support = 0.0194, residual support = 0.0194: T HD2 PRO 116 - HG2 PRO 112 11.16 +/- 2.13 89.269% * 12.1032% (0.29 0.02 0.02) = 96.808% kept HA GLU- 45 - HG2 PRO 104 18.57 +/- 1.56 6.664% * 1.6772% (0.04 0.02 0.02) = 1.001% HB2 SER 77 - HG2 PRO 104 26.98 +/- 2.38 0.791% * 10.3514% (0.25 0.02 0.02) = 0.734% HD2 PRO 116 - HG2 PRO 104 30.50 +/- 5.81 0.726% * 6.0322% (0.15 0.02 0.02) = 0.392% T HA GLU- 45 - HG2 PRO 112 28.51 +/- 4.82 0.983% * 3.3652% (0.08 0.02 0.02) = 0.296% HB THR 96 - HG2 PRO 104 25.44 +/- 1.16 0.901% * 3.0902% (0.07 0.02 0.02) = 0.249% HB2 SER 77 - HG2 PRO 112 41.60 +/- 7.17 0.086% * 20.7692% (0.50 0.02 0.02) = 0.160% HD3 PRO 35 - HG2 PRO 104 31.72 +/- 1.66 0.248% * 5.0949% (0.12 0.02 0.02) = 0.113% T HD3 PRO 35 - HG2 PRO 112 40.11 +/- 5.34 0.095% * 10.2224% (0.25 0.02 0.02) = 0.087% HD2 PRO 86 - HG2 PRO 104 36.33 +/- 1.54 0.109% * 7.0163% (0.17 0.02 0.02) = 0.068% HB THR 96 - HG2 PRO 112 39.74 +/- 6.50 0.102% * 6.2002% (0.15 0.02 0.02) = 0.057% T HD2 PRO 86 - HG2 PRO 112 47.63 +/- 5.85 0.027% * 14.0776% (0.34 0.02 0.02) = 0.033% Distance limit 4.63 A violated in 20 structures by 6.53 A, eliminated. Peak unassigned. Peak 2537 (3.84, 2.02, 27.60 ppm): 40 chemical-shift based assignments, quality = 0.304, support = 2.8, residual support = 7.66: * O T HD3 PRO 116 - HG2 PRO 116 2.42 +/- 0.24 48.093% * 85.0661% (0.30 2.81 7.68) = 99.735% kept O T HD3 PRO 86 - HG3 PRO 86 2.39 +/- 0.21 51.206% * 0.1967% (0.10 0.02 22.73) = 0.246% HA LYS+ 117 - HG2 PRO 116 5.50 +/- 0.39 0.344% * 1.9235% (0.97 0.02 2.41) = 0.016% HB2 SER 85 - HG3 PRO 86 6.19 +/- 0.35 0.168% * 0.4151% (0.21 0.02 0.02) = 0.002% HA2 GLY 114 - HG2 PRO 116 7.83 +/- 0.72 0.047% * 0.9552% (0.48 0.02 0.02) = 0.001% HA2 GLY 114 - HG2 PRO 112 7.68 +/- 1.23 0.083% * 0.1206% (0.06 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 PRO 112 8.79 +/- 1.01 0.026% * 0.1781% (0.09 0.02 0.02) = 0.000% HB3 SER 88 - HG3 PRO 86 10.33 +/- 0.70 0.008% * 0.4467% (0.22 0.02 0.02) = 0.000% HA LYS+ 117 - HG2 PRO 112 15.50 +/- 2.43 0.004% * 0.2428% (0.12 0.02 0.02) = 0.000% HA2 GLY 92 - HG3 PRO 86 12.39 +/- 0.79 0.003% * 0.3840% (0.19 0.02 0.02) = 0.000% T HD3 PRO 116 - HG2 PRO 112 11.75 +/- 2.08 0.012% * 0.0765% (0.04 0.02 0.02) = 0.000% HA LYS+ 117 - HG3 PRO 112 16.48 +/- 2.37 0.002% * 0.3587% (0.18 0.02 0.02) = 0.000% T HD3 PRO 116 - HG3 PRO 112 12.81 +/- 1.95 0.004% * 0.1129% (0.06 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 86 16.85 +/- 1.02 0.000% * 0.3840% (0.19 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 116 50.02 +/-11.04 0.000% * 0.9552% (0.48 0.02 0.02) = 0.000% T HA GLU- 45 - HG3 PRO 86 23.36 +/- 0.79 0.000% * 0.1967% (0.10 0.02 0.02) = 0.000% HB3 SER 27 - HG3 PRO 86 24.04 +/- 0.95 0.000% * 0.2194% (0.11 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 116 38.09 +/- 8.93 0.000% * 0.5456% (0.27 0.02 0.02) = 0.000% HA GLU- 45 - HG2 PRO 116 36.33 +/- 6.77 0.000% * 0.4893% (0.25 0.02 0.02) = 0.000% HA GLU- 45 - HG3 PRO 112 28.17 +/- 5.04 0.000% * 0.0912% (0.05 0.02 0.02) = 0.000% T HA GLU- 45 - HG2 PRO 112 28.51 +/- 4.82 0.000% * 0.0618% (0.03 0.02 0.02) = 0.000% HB3 SER 27 - HG3 PRO 112 32.03 +/- 5.85 0.000% * 0.1017% (0.05 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 112 32.26 +/- 5.68 0.000% * 0.0689% (0.03 0.02 0.02) = 0.000% HB2 SER 85 - HG2 PRO 116 51.85 +/- 9.33 0.000% * 1.0324% (0.52 0.02 0.02) = 0.000% HA2 GLY 92 - HG2 PRO 116 54.43 +/-10.42 0.000% * 0.9552% (0.48 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 112 41.81 +/- 6.73 0.000% * 0.1781% (0.09 0.02 0.02) = 0.000% HB3 SER 88 - HG2 PRO 116 55.32 +/- 9.21 0.000% * 1.1110% (0.56 0.02 0.02) = 0.000% HA LYS+ 117 - HG3 PRO 86 55.98 +/-10.37 0.000% * 0.7733% (0.39 0.02 0.02) = 0.000% T HD3 PRO 86 - HG2 PRO 116 52.85 +/- 9.42 0.000% * 0.4893% (0.25 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 112 42.25 +/- 7.00 0.000% * 0.1206% (0.06 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 PRO 86 51.48 +/- 7.03 0.000% * 0.3840% (0.19 0.02 0.02) = 0.000% HB2 SER 85 - HG3 PRO 112 45.79 +/- 5.84 0.000% * 0.1925% (0.10 0.02 0.02) = 0.000% T HD3 PRO 116 - HG3 PRO 86 53.29 +/- 8.80 0.000% * 0.2435% (0.12 0.02 0.02) = 0.000% HA2 GLY 92 - HG3 PRO 112 48.71 +/- 6.46 0.000% * 0.1781% (0.09 0.02 0.02) = 0.000% HB2 SER 85 - HG2 PRO 112 45.96 +/- 5.70 0.000% * 0.1303% (0.07 0.02 0.02) = 0.000% HB3 SER 88 - HG3 PRO 112 50.03 +/- 6.03 0.000% * 0.2072% (0.10 0.02 0.02) = 0.000% HA2 GLY 92 - HG2 PRO 112 48.91 +/- 6.43 0.000% * 0.1206% (0.06 0.02 0.02) = 0.000% T HD3 PRO 86 - HG3 PRO 112 46.36 +/- 5.81 0.000% * 0.0912% (0.05 0.02 0.02) = 0.000% HB3 SER 88 - HG2 PRO 112 50.11 +/- 5.80 0.000% * 0.1402% (0.07 0.02 0.02) = 0.000% T HD3 PRO 86 - HG2 PRO 112 46.58 +/- 5.77 0.000% * 0.0618% (0.03 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.0576, support = 2.15, residual support = 21.4: O T HD2 PRO 112 - HG2 PRO 112 2.30 +/- 0.00 79.023% * 90.1661% (0.06 2.15 21.41) = 99.730% kept * O T HD2 PRO 112 - HG3 PRO 112 2.87 +/- 0.00 20.929% * 0.9129% (0.06 0.02 21.41) = 0.267% T HD2 PRO 112 - HG3 PRO 116 13.33 +/- 2.49 0.036% * 3.5214% (0.24 0.02 0.02) = 0.002% T HD2 PRO 112 - HG2 PRO 116 14.25 +/- 2.35 0.011% * 4.0912% (0.28 0.02 0.02) = 0.001% T HD2 PRO 112 - HG3 PRO 104 21.39 +/- 3.24 0.000% * 1.3085% (0.09 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.86 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 = 0.0411, support = 2.15, residual support = 21.4: * O T HD2 PRO 112 - HG2 PRO 112 2.30 +/- 0.00 99.954% * 92.0889% (0.04 2.15 21.41) = 99.998% kept T HD2 PRO 112 - HG3 PRO 116 13.33 +/- 2.49 0.046% * 4.1154% (0.20 0.02 0.02) = 0.002% T HD2 PRO 104 - HG3 PRO 116 31.80 +/- 6.55 0.000% * 2.0211% (0.10 0.02 0.02) = 0.000% T HD2 PRO 104 - HG2 PRO 112 23.27 +/- 4.12 0.000% * 0.4200% (0.02 0.02 0.02) = 0.000% T HD2 PRO 31 - HG3 PRO 116 41.46 +/- 8.13 0.000% * 1.1216% (0.05 0.02 0.02) = 0.000% T HD2 PRO 31 - HG2 PRO 112 36.89 +/- 5.85 0.000% * 0.2331% (0.01 0.02 0.02) = 0.000% Distance limit 4.51 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 = 4.15, residual support = 104.6: * O T HD3 ARG+ 84 - HG3 ARG+ 84 2.75 +/- 0.28 99.653% * 99.2010% (0.94 4.15 104.63) = 99.999% kept HB3 PHE 34 - HG3 ARG+ 84 7.22 +/- 0.38 0.342% * 0.3473% (0.68 0.02 0.02) = 0.001% HB3 PHE 34 - HG2 PRO 52 16.91 +/- 0.30 0.002% * 0.0947% (0.19 0.02 0.02) = 0.000% HB3 PHE 34 - HG12 ILE 101 18.47 +/- 0.38 0.001% * 0.0953% (0.19 0.02 0.02) = 0.000% HD3 ARG+ 84 - HG2 PRO 52 20.62 +/- 0.92 0.001% * 0.1305% (0.26 0.02 0.02) = 0.000% HD3 ARG+ 84 - HG12 ILE 101 22.31 +/- 0.68 0.000% * 0.1312% (0.26 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.914, support = 2.21, residual support = 7.66: * O HB3 PRO 116 - HG2 PRO 116 2.96 +/- 0.00 36.904% * 95.5389% (0.92 2.21 7.68) = 99.738% kept O HB3 PRO 86 - HG3 PRO 86 2.69 +/- 0.23 63.003% * 0.1463% (0.16 0.02 22.73) = 0.261% HG2 PRO 112 - HG2 PRO 116 13.46 +/- 2.43 0.032% * 0.7962% (0.85 0.02 0.02) = 0.001% HB2 TYR 83 - HG3 PRO 86 8.85 +/- 0.56 0.054% * 0.0683% (0.07 0.02 0.02) = 0.000% HB3 PRO 112 - HG2 PRO 116 13.62 +/- 1.84 0.007% * 0.1893% (0.20 0.02 0.02) = 0.000% T HG2 GLU- 64 - HG2 PRO 116 32.72 +/- 6.62 0.000% * 0.8555% (0.91 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 PRO 86 21.84 +/- 0.52 0.000% * 0.2207% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG2 PRO 116 37.99 +/- 7.71 0.000% * 0.4887% (0.52 0.02 0.02) = 0.000% T HG2 GLU- 64 - HG3 PRO 86 29.04 +/- 0.87 0.000% * 0.3863% (0.41 0.02 0.02) = 0.000% HB2 TYR 83 - HG2 PRO 116 47.52 +/- 9.31 0.000% * 0.1512% (0.16 0.02 0.02) = 0.000% T HG2 PRO 112 - HG3 PRO 86 48.07 +/- 5.89 0.000% * 0.3595% (0.38 0.02 0.02) = 0.000% HB3 PRO 116 - HG3 PRO 86 54.64 +/- 9.30 0.000% * 0.3897% (0.41 0.02 0.02) = 0.000% HB3 PRO 86 - HG2 PRO 116 54.80 +/- 8.91 0.000% * 0.3240% (0.34 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 PRO 86 48.44 +/- 6.24 0.000% * 0.0855% (0.09 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2557 (2.04, 1.63, 27.60 ppm): 30 chemical-shift based assignments, quality = 0.72, support = 1.35, residual support = 2.84: HG3 GLU- 64 - HG12 ILE 101 3.05 +/- 1.04 77.726% * 82.1550% (0.72 1.35 2.84) = 99.703% kept HB3 GLU- 64 - HG12 ILE 101 4.34 +/- 0.65 17.942% * 0.9647% (0.57 0.02 2.84) = 0.270% HG3 PRO 86 - HG3 ARG+ 84 5.46 +/- 1.17 2.216% * 0.6377% (0.38 0.02 0.02) = 0.022% HB2 GLU- 18 - HG3 ARG+ 84 5.90 +/- 1.14 1.999% * 0.1097% (0.07 0.02 0.50) = 0.003% HB2 GLU- 45 - HG12 ILE 101 11.98 +/- 0.51 0.015% * 1.2736% (0.76 0.02 0.02) = 0.000% HB VAL 62 - HG12 ILE 101 9.48 +/- 0.47 0.060% * 0.2454% (0.15 0.02 0.02) = 0.000% HB3 GLU- 75 - HG12 ILE 101 12.80 +/- 0.28 0.010% * 0.9899% (0.59 0.02 0.02) = 0.000% HB3 GLU- 54 - HG12 ILE 101 13.60 +/- 0.92 0.007% * 1.1550% (0.69 0.02 0.02) = 0.000% HB3 GLU- 107 - HG12 ILE 101 15.81 +/- 2.27 0.005% * 0.5425% (0.32 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 ARG+ 84 14.07 +/- 0.93 0.006% * 0.3741% (0.22 0.02 0.02) = 0.000% HB3 GLU- 10 - HG3 ARG+ 84 16.12 +/- 2.67 0.005% * 0.4313% (0.26 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 ARG+ 84 15.69 +/- 1.09 0.003% * 0.4425% (0.26 0.02 0.02) = 0.000% T HB3 LYS+ 110 - HG12 ILE 101 21.68 +/- 2.95 0.001% * 1.5590% (0.93 0.02 0.02) = 0.000% HB2 GLU- 45 - HG3 ARG+ 84 18.12 +/- 0.99 0.001% * 0.5694% (0.34 0.02 0.02) = 0.000% HB3 GLU- 10 - HG12 ILE 101 21.30 +/- 1.74 0.001% * 0.9647% (0.57 0.02 0.02) = 0.000% HG2 PRO 112 - HG12 ILE 101 25.20 +/- 4.18 0.000% * 1.0469% (0.62 0.02 0.02) = 0.000% HB3 PRO 31 - HG12 ILE 101 22.58 +/- 0.33 0.000% * 0.8368% (0.50 0.02 0.02) = 0.000% HG3 PRO 86 - HG12 ILE 101 27.75 +/- 0.61 0.000% * 1.4264% (0.85 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 ARG+ 84 23.97 +/- 1.19 0.000% * 0.5163% (0.31 0.02 0.02) = 0.000% HB2 GLU- 18 - HG12 ILE 101 21.37 +/- 0.77 0.000% * 0.2454% (0.15 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 ARG+ 84 24.63 +/- 1.19 0.000% * 0.5434% (0.32 0.02 0.02) = 0.000% HG3 PRO 112 - HG12 ILE 101 24.69 +/- 4.30 0.000% * 0.2153% (0.13 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 ARG+ 84 24.47 +/- 1.09 0.000% * 0.4313% (0.26 0.02 0.02) = 0.000% HB VAL 62 - HG3 ARG+ 84 19.74 +/- 1.36 0.001% * 0.1097% (0.07 0.02 0.02) = 0.000% HG2 PRO 116 - HG12 ILE 101 33.45 +/- 6.75 0.000% * 0.4909% (0.29 0.02 0.02) = 0.000% T HB3 LYS+ 110 - HG3 ARG+ 84 41.38 +/- 4.43 0.000% * 0.6970% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 ARG+ 84 43.43 +/- 5.39 0.000% * 0.4680% (0.28 0.02 0.02) = 0.000% HB3 GLU- 107 - HG3 ARG+ 84 36.92 +/- 3.02 0.000% * 0.2425% (0.14 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 ARG+ 84 49.83 +/- 8.86 0.000% * 0.2195% (0.13 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 ARG+ 84 43.21 +/- 5.53 0.000% * 0.0962% (0.06 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 3 structures by 0.12 A, kept. Peak 2568 (2.01, 2.01, 27.51 ppm): 1 diagonal assignment: * HG2 PRO 116 - HG2 PRO 116 (0.82) kept Peak 2569 (1.85, 1.46, 27.62 ppm): 24 chemical-shift based assignments, quality = 0.122, support = 2.87, residual support = 78.2: O T HD3 PRO 52 - HG3 PRO 52 2.67 +/- 0.27 29.337% * 59.3647% (0.20 4.58 124.92) = 62.608% kept O HD2 PRO 59 - HG2 PRO 59 2.55 +/- 0.28 34.472% * 29.9567% (0.17 2.74 9.57) = 37.123% O HB2 PRO 59 - HG2 PRO 59 2.53 +/- 0.25 36.007% * 0.2063% (0.16 0.02 9.57) = 0.267% HB3 LYS+ 60 - HG2 PRO 59 7.58 +/- 0.86 0.053% * 0.3077% (0.23 0.02 6.94) = 0.001% HD2 PRO 59 - HG3 PRO 52 9.25 +/- 0.38 0.017% * 0.8997% (0.68 0.02 0.02) = 0.001% HB2 LYS+ 66 - HG2 PRO 59 8.96 +/- 0.73 0.027% * 0.3016% (0.23 0.02 0.02) = 0.000% T HD3 PRO 52 - HG2 PRO 59 7.65 +/- 0.68 0.077% * 0.0631% (0.05 0.02 0.02) = 0.000% HB2 PRO 59 - HG3 PRO 52 11.96 +/- 0.53 0.004% * 0.8473% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 PRO 52 15.27 +/- 0.64 0.001% * 1.2390% (0.93 0.02 0.02) = 0.000% HB VAL 94 - HG3 PRO 52 14.89 +/- 0.82 0.001% * 0.9511% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 60 - HG3 PRO 52 16.62 +/- 0.60 0.000% * 1.2640% (0.95 0.02 0.02) = 0.000% HB2 PRO 104 - HG2 PRO 59 14.03 +/- 1.22 0.002% * 0.2943% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 72 - HG3 PRO 52 20.56 +/- 0.64 0.000% * 1.2390% (0.93 0.02 0.02) = 0.000% HB2 PRO 104 - HG3 PRO 52 21.08 +/- 1.53 0.000% * 1.2091% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 PRO 52 16.70 +/- 0.76 0.000% * 0.2916% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 72 - HG2 PRO 59 18.87 +/- 0.49 0.000% * 0.3016% (0.23 0.02 0.02) = 0.000% HB VAL 94 - HG2 PRO 59 20.82 +/- 0.62 0.000% * 0.2315% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 108 - HG2 PRO 59 20.07 +/- 3.73 0.000% * 0.0631% (0.05 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG2 PRO 59 18.95 +/- 0.89 0.000% * 0.0710% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 108 - HG3 PRO 52 26.31 +/- 4.35 0.000% * 0.2592% (0.20 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 PRO 52 30.66 +/- 5.39 0.000% * 0.2219% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 117 - HG3 PRO 52 38.70 +/- 8.57 0.000% * 0.2916% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 59 25.75 +/- 4.35 0.000% * 0.0540% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 117 - HG2 PRO 59 35.52 +/- 7.44 0.000% * 0.0710% (0.05 0.02 0.02) = 0.000% Distance limit 4.74 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 = 0.403, support = 0.0197, residual support = 2.37: HB2 LYS+ 117 - HG2 PRO 116 7.04 +/- 0.63 97.706% * 9.5705% (0.41 0.02 2.41) = 98.400% kept HB2 LEU 17 - HG3 PRO 86 14.71 +/- 0.86 1.466% * 5.0656% (0.22 0.02 0.02) = 0.781% HB2 GLN 16 - HG3 PRO 86 16.86 +/- 0.92 0.618% * 9.6068% (0.41 0.02 0.02) = 0.625% HB ILE 48 - HG3 PRO 86 24.85 +/- 0.90 0.058% * 11.8913% (0.51 0.02 0.02) = 0.072% HB3 LEU 23 - HG3 PRO 86 25.15 +/- 0.66 0.054% * 9.6068% (0.41 0.02 0.02) = 0.055% HB3 LEU 23 - HG2 PRO 116 36.05 +/- 8.27 0.020% * 10.2076% (0.44 0.02 0.02) = 0.021% HB ILE 48 - HG2 PRO 116 34.64 +/- 6.21 0.013% * 12.6350% (0.54 0.02 0.02) = 0.018% HD3 PRO 59 - HG3 PRO 86 27.45 +/- 0.84 0.032% * 3.3062% (0.14 0.02 0.02) = 0.011% HD3 PRO 59 - HG2 PRO 116 32.65 +/- 6.52 0.023% * 3.5130% (0.15 0.02 0.02) = 0.009% HB2 GLN 16 - HG2 PRO 116 45.54 +/- 9.26 0.004% * 10.2076% (0.44 0.02 0.02) = 0.005% HB2 LEU 17 - HG2 PRO 116 43.94 +/- 8.39 0.004% * 5.3824% (0.23 0.02 0.02) = 0.002% HB2 LYS+ 117 - HG3 PRO 86 57.33 +/-10.84 0.001% * 9.0072% (0.39 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 20 structures by 3.39 A, eliminated. Peak unassigned. Peak 2571 (1.67, 1.46, 27.63 ppm): 20 chemical-shift based assignments, quality = 0.353, support = 3.97, residual support = 124.9: O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 99.955% * 89.2674% (0.35 3.97 124.92) = 100.000% kept HD3 LYS+ 55 - HG3 PRO 52 8.24 +/- 1.06 0.013% * 0.7755% (0.61 0.02 1.50) = 0.000% HD3 LYS+ 55 - HG2 PRO 59 8.73 +/- 1.41 0.010% * 0.2038% (0.16 0.02 0.02) = 0.000% HB3 MET 97 - HG3 PRO 52 11.23 +/- 0.63 0.002% * 1.1882% (0.93 0.02 0.02) = 0.000% HG2 ARG+ 22 - HG3 PRO 52 9.19 +/- 0.59 0.005% * 0.2989% (0.23 0.02 0.02) = 0.000% HB ILE 100 - HG2 PRO 59 9.81 +/- 0.85 0.004% * 0.2980% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG2 PRO 59 9.80 +/- 0.67 0.004% * 0.2908% (0.23 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 PRO 52 12.23 +/- 0.47 0.001% * 0.6307% (0.49 0.02 0.02) = 0.000% HB ILE 100 - HG3 PRO 52 13.59 +/- 0.70 0.000% * 1.1340% (0.89 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 59 9.63 +/- 0.73 0.004% * 0.1182% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 PRO 52 15.11 +/- 0.57 0.000% * 1.1066% (0.87 0.02 0.02) = 0.000% HB3 MET 97 - HG2 PRO 59 12.93 +/- 0.51 0.001% * 0.3122% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 22 - HG2 PRO 59 11.99 +/- 0.94 0.001% * 0.0785% (0.06 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG3 PRO 52 18.77 +/- 1.15 0.000% * 0.9161% (0.72 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 PRO 59 14.91 +/- 0.72 0.000% * 0.1657% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 PRO 52 21.38 +/- 0.64 0.000% * 1.1569% (0.91 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG2 PRO 59 20.97 +/- 0.77 0.000% * 0.3040% (0.24 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG2 PRO 59 21.12 +/- 1.04 0.000% * 0.2407% (0.19 0.02 0.02) = 0.000% T HB3 MET 126 - HG3 PRO 52 58.41 +/-14.08 0.000% * 1.1988% (0.94 0.02 0.02) = 0.000% T HB3 MET 126 - HG2 PRO 59 55.57 +/-13.07 0.000% * 0.3150% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 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 = 3.97, residual support = 152.4: * O HG12 ILE 101 - HG13 ILE 101 1.75 +/- 0.00 99.977% * 96.8329% (1.00 3.97 152.44) = 100.000% kept HG LEU 23 - HG13 ILE 101 7.92 +/- 1.31 0.020% * 0.4837% (0.99 0.02 0.02) = 0.000% HB ILE 68 - HG13 ILE 101 12.34 +/- 0.41 0.001% * 0.4870% (1.00 0.02 0.02) = 0.000% HG2 ARG+ 22 - HG13 ILE 101 11.21 +/- 0.68 0.002% * 0.2376% (0.49 0.02 0.02) = 0.000% HG LEU 43 - HG13 ILE 101 14.54 +/- 0.68 0.000% * 0.4870% (1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 101 12.61 +/- 0.53 0.001% * 0.1832% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG13 ILE 101 16.42 +/- 0.60 0.000% * 0.1217% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG13 ILE 101 22.10 +/- 0.81 0.000% * 0.4233% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG13 ILE 101 22.56 +/- 3.13 0.000% * 0.2568% (0.53 0.02 0.02) = 0.000% HB VAL 122 - HG13 ILE 101 44.63 +/-10.80 0.000% * 0.4870% (1.00 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.139, support = 0.0105, residual support = 0.0105: QB ALA 70 - HG3 PRO 86 13.36 +/- 0.95 69.816% * 5.4117% (0.27 0.02 0.02) = 52.271% kept HB2 LYS+ 72 - HG3 PRO 86 18.60 +/- 0.98 9.677% * 12.9029% (0.63 0.02 0.02) = 17.275% HD3 LYS+ 108 - HG2 PRO 116 22.21 +/- 3.30 6.244% * 13.9386% (0.69 0.02 0.02) = 12.040% HG3 LYS+ 72 - HG3 PRO 86 20.36 +/- 1.16 5.524% * 12.1515% (0.60 0.02 0.02) = 9.287% HB3 LYS+ 44 - HG3 PRO 86 21.22 +/- 1.21 4.913% * 4.9404% (0.24 0.02 0.02) = 3.358% HB2 LYS+ 72 - HG2 PRO 116 47.45 +/-11.64 1.769% * 13.6626% (0.67 0.02 0.02) = 3.343% HG3 LYS+ 72 - HG2 PRO 116 47.97 +/-11.34 0.772% * 12.8670% (0.63 0.02 0.02) = 1.375% QB ALA 70 - HG2 PRO 116 40.58 +/- 9.21 0.897% * 5.7303% (0.28 0.02 0.02) = 0.711% HB3 LYS+ 44 - HG2 PRO 116 38.49 +/- 7.91 0.333% * 5.2313% (0.26 0.02 0.02) = 0.241% HD3 LYS+ 108 - HG3 PRO 86 44.53 +/- 2.87 0.054% * 13.1636% (0.65 0.02 0.02) = 0.098% Distance limit 4.56 A violated in 20 structures by 8.81 A, eliminated. Peak unassigned. Peak 2575 (1.46, 1.68, 27.63 ppm): 18 chemical-shift based assignments, quality = 0.755, support = 3.97, residual support = 124.9: O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.992% * 95.1804% (0.76 3.97 124.92) = 100.000% kept T HG2 PRO 59 - HG2 PRO 52 9.63 +/- 0.73 0.004% * 0.4458% (0.70 0.02 0.02) = 0.000% HG13 ILE 48 - HG2 PRO 52 12.21 +/- 0.78 0.001% * 0.4927% (0.78 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 ARG+ 84 14.22 +/- 1.04 0.000% * 0.3672% (0.58 0.02 0.02) = 0.000% QB ALA 70 - HG3 ARG+ 84 12.38 +/- 0.83 0.001% * 0.1493% (0.24 0.02 0.02) = 0.000% HB3 LEU 67 - HG2 PRO 52 14.85 +/- 0.52 0.000% * 0.4589% (0.72 0.02 0.02) = 0.000% HG LEU 90 - HG3 ARG+ 84 13.92 +/- 1.78 0.001% * 0.1228% (0.19 0.02 0.02) = 0.000% T HG3 LYS+ 60 - HG2 PRO 52 16.48 +/- 0.76 0.000% * 0.4458% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG2 PRO 52 15.25 +/- 0.74 0.000% * 0.2044% (0.32 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 ARG+ 84 18.77 +/- 1.15 0.000% * 0.3838% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG3 ARG+ 84 16.56 +/- 1.02 0.000% * 0.1635% (0.26 0.02 0.02) = 0.000% HG13 ILE 48 - HG3 ARG+ 84 19.43 +/- 0.79 0.000% * 0.3942% (0.62 0.02 0.02) = 0.000% QB ALA 70 - HG2 PRO 52 17.18 +/- 0.46 0.000% * 0.1866% (0.29 0.02 0.02) = 0.000% T HG2 PRO 59 - HG3 ARG+ 84 21.12 +/- 1.04 0.000% * 0.3567% (0.56 0.02 0.02) = 0.000% T HG3 LYS+ 60 - HG3 ARG+ 84 25.95 +/- 0.79 0.000% * 0.3567% (0.56 0.02 0.02) = 0.000% HG LEU 90 - HG2 PRO 52 23.10 +/- 1.95 0.000% * 0.1534% (0.24 0.02 0.02) = 0.000% T HG3 LYS+ 113 - HG2 PRO 52 30.62 +/- 4.88 0.000% * 0.0767% (0.12 0.02 0.02) = 0.000% T HG3 LYS+ 113 - HG3 ARG+ 84 44.73 +/- 5.67 0.000% * 0.0614% (0.10 0.02 0.02) = 0.000% Distance limit 3.51 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 = 1.0, residual support = 9.57: O T HG3 PRO 59 - HG2 PRO 59 1.75 +/- 0.00 99.984% * 83.6378% (0.47 1.00 9.57) = 100.000% kept T HG3 PRO 59 - HG3 PRO 52 9.56 +/- 0.60 0.004% * 1.9361% (0.54 0.02 0.02) = 0.000% HB2 LEU 43 - HG2 PRO 59 10.54 +/- 0.56 0.002% * 1.7644% (0.50 0.02 0.02) = 0.000% QB ALA 33 - HG LEU 90 10.04 +/- 1.65 0.007% * 0.2641% (0.07 0.02 0.02) = 0.000% HB2 LEU 43 - HG3 PRO 52 12.97 +/- 0.86 0.001% * 2.0421% (0.57 0.02 0.02) = 0.000% HB2 LEU 74 - HG2 PRO 59 12.94 +/- 0.39 0.001% * 1.2841% (0.36 0.02 0.02) = 0.000% QG2 THR 106 - HG2 PRO 59 14.65 +/- 1.72 0.000% * 1.7065% (0.48 0.02 0.02) = 0.000% QB ALA 33 - HG3 PRO 52 13.40 +/- 0.28 0.001% * 0.8414% (0.24 0.02 0.02) = 0.000% HB2 LEU 74 - HG3 PRO 52 16.13 +/- 0.62 0.000% * 1.4862% (0.42 0.02 0.02) = 0.000% QB ALA 33 - HG2 PRO 59 16.84 +/- 0.36 0.000% * 0.7270% (0.20 0.02 0.02) = 0.000% QG2 THR 106 - HG3 PRO 52 20.71 +/- 2.18 0.000% * 1.9752% (0.55 0.02 0.02) = 0.000% HB2 LEU 43 - HG LEU 90 22.39 +/- 1.80 0.000% * 0.6410% (0.18 0.02 0.02) = 0.000% HB2 LEU 74 - HG LEU 90 24.60 +/- 1.39 0.000% * 0.4665% (0.13 0.02 0.02) = 0.000% T HG3 PRO 59 - HG LEU 90 28.58 +/- 2.00 0.000% * 0.6077% (0.17 0.02 0.02) = 0.000% QG2 THR 106 - HG LEU 90 37.11 +/- 2.38 0.000% * 0.6200% (0.17 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.196, support = 3.75, residual support = 34.5: QG2 VAL 87 - HG3 PRO 86 5.08 +/- 0.28 74.710% * 74.3840% (0.20 3.76 34.62) = 99.688% kept HG3 LYS+ 117 - HG2 PRO 116 7.32 +/- 0.84 11.361% * 0.9854% (0.49 0.02 2.41) = 0.201% QG2 VAL 80 - HG3 PRO 86 9.09 +/- 0.72 2.818% * 1.1607% (0.58 0.02 0.02) = 0.059% HG3 LYS+ 110 - HG3 PRO 112 8.77 +/- 1.12 3.835% * 0.2116% (0.11 0.02 0.02) = 0.015% HG3 LYS+ 110 - HG2 PRO 112 9.41 +/- 1.34 3.698% * 0.1879% (0.09 0.02 0.02) = 0.012% QG1 VAL 105 - HG2 PRO 116 23.64 +/- 6.08 0.316% * 1.1260% (0.56 0.02 0.02) = 0.006% QG2 VAL 105 - HG2 PRO 116 22.72 +/- 5.43 0.180% * 1.2639% (0.63 0.02 0.02) = 0.004% QD1 LEU 17 - HG3 PRO 86 13.43 +/- 0.64 0.238% * 0.7973% (0.40 0.02 0.02) = 0.003% QG2 VAL 40 - HG3 PRO 86 12.06 +/- 0.49 0.444% * 0.3959% (0.20 0.02 0.02) = 0.003% QG1 VAL 105 - HG3 PRO 112 15.52 +/- 3.57 0.479% * 0.1396% (0.07 0.02 0.02) = 0.001% QG2 VAL 105 - HG3 PRO 112 14.25 +/- 3.00 0.408% * 0.1567% (0.08 0.02 0.02) = 0.001% HG3 LYS+ 110 - HG2 PRO 116 19.03 +/- 2.04 0.034% * 1.7061% (0.85 0.02 0.02) = 0.001% QD1 LEU 67 - HG3 PRO 86 15.46 +/- 0.57 0.099% * 0.5650% (0.28 0.02 0.02) = 0.001% QG2 VAL 105 - HG2 PRO 112 14.82 +/- 2.98 0.337% * 0.1392% (0.07 0.02 0.02) = 0.001% QG1 VAL 105 - HG2 PRO 112 16.05 +/- 3.55 0.257% * 0.1240% (0.06 0.02 0.02) = 0.001% QG2 ILE 29 - HG3 PRO 86 14.85 +/- 0.70 0.130% * 0.2297% (0.11 0.02 0.02) = 0.001% HG3 LYS+ 117 - HG2 PRO 112 16.38 +/- 2.60 0.219% * 0.1085% (0.05 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 PRO 116 35.72 +/- 9.06 0.049% * 0.3875% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG3 PRO 112 17.35 +/- 2.59 0.132% * 0.1222% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HG3 PRO 86 18.85 +/- 0.82 0.031% * 0.4772% (0.24 0.02 0.02) = 0.000% HG12 ILE 68 - HG3 PRO 86 21.85 +/- 0.68 0.012% * 1.0980% (0.55 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 PRO 86 18.89 +/- 0.77 0.030% * 0.2584% (0.13 0.02 0.02) = 0.000% HG12 ILE 68 - HG2 PRO 116 41.27 +/- 9.74 0.004% * 1.6465% (0.82 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 PRO 86 20.45 +/- 0.71 0.019% * 0.3582% (0.18 0.02 0.02) = 0.000% QG1 VAL 47 - HG2 PRO 116 29.84 +/- 5.72 0.004% * 0.7156% (0.36 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 PRO 116 33.36 +/- 7.00 0.003% * 0.8472% (0.42 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 PRO 116 30.72 +/- 6.06 0.004% * 0.5372% (0.27 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 PRO 116 35.67 +/- 7.17 0.001% * 1.1956% (0.59 0.02 0.02) = 0.000% QG2 VAL 80 - HG2 PRO 116 38.25 +/- 7.02 0.001% * 1.7405% (0.86 0.02 0.02) = 0.000% QG1 VAL 105 - HG3 PRO 86 29.44 +/- 1.51 0.002% * 0.7509% (0.37 0.02 0.02) = 0.000% QG2 VAL 40 - HG2 PRO 116 37.20 +/- 7.65 0.002% * 0.5937% (0.29 0.02 0.02) = 0.000% QG1 VAL 47 - HG3 PRO 112 23.30 +/- 3.99 0.016% * 0.0887% (0.04 0.02 0.02) = 0.000% QG2 VAL 105 - HG3 PRO 86 31.07 +/- 1.52 0.002% * 0.8428% (0.42 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 PRO 112 23.55 +/- 4.23 0.018% * 0.0666% (0.03 0.02 0.02) = 0.000% QG1 VAL 47 - HG2 PRO 112 23.60 +/- 3.73 0.014% * 0.0788% (0.04 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 PRO 112 23.89 +/- 4.15 0.016% * 0.0592% (0.03 0.02 0.02) = 0.000% HG12 ILE 68 - HG3 PRO 112 32.76 +/- 6.37 0.004% * 0.2042% (0.10 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 PRO 112 28.40 +/- 5.98 0.018% * 0.0481% (0.02 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 PRO 112 28.86 +/- 6.16 0.016% * 0.0427% (0.02 0.02 0.02) = 0.000% HG12 ILE 68 - HG2 PRO 112 33.28 +/- 6.51 0.004% * 0.1813% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 PRO 112 26.77 +/- 4.36 0.006% * 0.1051% (0.05 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 PRO 116 33.42 +/- 6.44 0.002% * 0.3445% (0.17 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 PRO 112 27.11 +/- 4.33 0.006% * 0.0933% (0.05 0.02 0.02) = 0.000% QD1 LEU 17 - HG3 PRO 112 30.60 +/- 4.65 0.002% * 0.1483% (0.07 0.02 0.02) = 0.000% QG2 VAL 80 - HG3 PRO 112 32.24 +/- 4.35 0.002% * 0.2159% (0.11 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 PRO 112 30.76 +/- 4.45 0.002% * 0.1317% (0.07 0.02 0.02) = 0.000% QG2 VAL 80 - HG2 PRO 112 32.46 +/- 4.25 0.002% * 0.1917% (0.10 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 PRO 112 28.12 +/- 4.55 0.005% * 0.0427% (0.02 0.02 0.02) = 0.000% QG2 VAL 40 - HG3 PRO 112 30.62 +/- 4.66 0.002% * 0.0736% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG3 PRO 86 46.67 +/- 4.36 0.000% * 1.1377% (0.56 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 PRO 112 28.27 +/- 4.28 0.004% * 0.0379% (0.02 0.02 0.02) = 0.000% QG2 VAL 87 - HG2 PRO 116 45.84 +/- 7.82 0.000% * 0.5937% (0.29 0.02 0.02) = 0.000% QG2 VAL 40 - HG2 PRO 112 30.94 +/- 4.70 0.002% * 0.0654% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG3 PRO 86 56.88 +/-10.48 0.000% * 0.6571% (0.33 0.02 0.02) = 0.000% QG2 VAL 87 - HG3 PRO 112 41.00 +/- 4.83 0.000% * 0.0736% (0.04 0.02 0.02) = 0.000% QG2 VAL 87 - HG2 PRO 112 41.12 +/- 4.71 0.000% * 0.0654% (0.03 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 16 structures by 0.39 A, eliminated. Peak unassigned. Peak 2581 (0.82, 1.45, 27.71 ppm): 9 chemical-shift based assignments, quality = 0.404, support = 3.42, residual support = 25.7: QD1 ILE 29 - HG3 PRO 52 3.06 +/- 0.04 99.357% * 95.6461% (0.40 3.42 25.71) = 99.995% kept QD2 LEU 17 - HG3 PRO 52 7.62 +/- 0.27 0.432% * 0.8153% (0.59 0.02 0.02) = 0.004% T QD2 LEU 67 - HG3 PRO 52 10.16 +/- 0.61 0.080% * 0.6529% (0.47 0.02 0.02) = 0.001% QD1 ILE 100 - HG3 PRO 52 10.31 +/- 0.72 0.075% * 0.2267% (0.16 0.02 0.02) = 0.000% QG1 VAL 94 - HG3 PRO 52 12.80 +/- 0.59 0.020% * 0.7527% (0.54 0.02 0.02) = 0.000% QG1 VAL 13 - HG3 PRO 52 14.72 +/- 1.68 0.011% * 0.5601% (0.40 0.02 0.02) = 0.000% QG2 VAL 13 - HG3 PRO 52 13.30 +/- 1.73 0.023% * 0.1815% (0.13 0.02 0.02) = 0.000% QD2 LEU 90 - HG3 PRO 52 18.32 +/- 1.66 0.003% * 0.7992% (0.58 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG3 PRO 52 39.25 +/- 8.78 0.000% * 0.3655% (0.26 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2582 (0.84, 1.16, 27.48 ppm): 9 chemical-shift based assignments, quality = 0.465, support = 0.0173, residual support = 0.0173: QD1 ILE 29 - HG3 PRO 59 7.30 +/- 0.50 66.884% * 15.7604% (0.54 0.02 0.02) = 86.328% kept QG2 ILE 100 - HG3 PRO 59 8.50 +/- 0.71 28.985% * 4.7049% (0.16 0.02 0.02) = 11.168% QD2 LEU 17 - HG3 PRO 59 11.93 +/- 0.43 3.476% * 6.4362% (0.22 0.02 0.02) = 1.832% QG1 VAL 94 - HG3 PRO 59 18.09 +/- 0.73 0.286% * 10.6825% (0.37 0.02 0.02) = 0.250% QG2 VAL 13 - HG3 PRO 59 20.50 +/- 1.90 0.152% * 18.2095% (0.62 0.02 0.02) = 0.226% QG1 VAL 13 - HG3 PRO 59 21.87 +/- 1.87 0.103% * 15.7604% (0.54 0.02 0.02) = 0.133% HG2 LYS+ 117 - HG3 PRO 59 36.03 +/- 7.53 0.015% * 18.4950% (0.63 0.02 0.02) = 0.022% QD2 LEU 90 - HG3 PRO 59 24.16 +/- 1.74 0.055% * 4.7049% (0.16 0.02 0.02) = 0.021% QD1 LEU 90 - HG3 PRO 59 25.02 +/- 1.73 0.045% * 5.2462% (0.18 0.02 0.02) = 0.019% Distance limit 4.38 A violated in 20 structures by 2.92 A, eliminated. Peak unassigned. Peak 2583 (0.73, 1.27, 27.62 ppm): 10 chemical-shift based assignments, quality = 0.558, support = 5.18, residual support = 152.4: * O QG2 ILE 101 - HG13 ILE 101 2.30 +/- 0.05 92.521% * 96.1512% (0.56 5.19 152.44) = 99.974% kept QG2 VAL 65 - HG13 ILE 101 4.23 +/- 0.47 3.022% * 0.5536% (0.83 0.02 17.01) = 0.019% QG1 VAL 65 - HG13 ILE 101 4.53 +/- 1.03 4.271% * 0.1335% (0.20 0.02 17.01) = 0.006% QG2 ILE 48 - HG13 ILE 101 7.00 +/- 0.25 0.121% * 0.4260% (0.64 0.02 0.02) = 0.001% QD1 ILE 68 - HG13 ILE 101 9.32 +/- 0.62 0.025% * 0.5787% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 66 - HG13 ILE 101 9.52 +/- 0.53 0.020% * 0.4119% (0.62 0.02 8.56) = 0.000% QG1 VAL 40 - HG13 ILE 101 11.42 +/- 0.66 0.007% * 0.5878% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG13 ILE 101 10.79 +/- 0.49 0.009% * 0.4119% (0.62 0.02 0.02) = 0.000% HG LEU 74 - HG13 ILE 101 14.59 +/- 0.40 0.001% * 0.5202% (0.78 0.02 0.02) = 0.000% QG2 THR 96 - HG13 ILE 101 13.88 +/- 0.27 0.002% * 0.2251% (0.34 0.02 0.02) = 0.000% Distance limit 4.56 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 = 4.86, residual support = 152.4: * O T QD1 ILE 101 - HG13 ILE 101 2.16 +/- 0.01 99.878% * 99.8340% (0.98 4.86 152.44) = 100.000% kept QD1 LEU 23 - HG13 ILE 101 6.81 +/- 0.63 0.122% * 0.0635% (0.15 0.02 0.02) = 0.000% QG2 VAL 122 - HG13 ILE 101 37.10 +/- 9.66 0.000% * 0.1026% (0.25 0.02 0.02) = 0.000% Distance limit 4.56 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 = 4.9, residual support = 176.6: * O QD2 LEU 74 - HG LEU 74 2.11 +/- 0.01 99.558% * 99.7672% (0.99 4.90 176.65) = 99.999% kept QD2 LEU 43 - HG LEU 74 6.21 +/- 1.48 0.442% * 0.2328% (0.57 0.02 0.02) = 0.001% Distance limit 4.69 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 = 5.47, residual support = 176.6: * O T QD1 LEU 74 - HG LEU 74 2.10 +/- 0.02 100.000% *100.0000% (0.77 5.47 176.65) = 100.000% kept Distance limit 4.78 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 = 0.643, support = 5.14, residual support = 55.8: * HN ARG+ 53 - HG3 ARG+ 53 2.70 +/- 0.79 99.954% * 97.3249% (0.64 5.14 55.84) = 100.000% kept HN LEU 74 - HG2 ARG+ 84 15.54 +/- 1.20 0.011% * 0.3612% (0.61 0.02 0.02) = 0.000% HN GLY 92 - HG2 ARG+ 84 12.34 +/- 1.09 0.033% * 0.1041% (0.18 0.02 0.02) = 0.000% HN LEU 74 - HG3 ARG+ 53 23.89 +/- 0.62 0.001% * 0.5652% (0.96 0.02 0.02) = 0.000% HN ARG+ 53 - HG2 ARG+ 84 21.78 +/- 1.56 0.001% * 0.2421% (0.41 0.02 0.02) = 0.000% HN GLU- 107 - HG3 ARG+ 53 26.33 +/- 3.88 0.000% * 0.2851% (0.48 0.02 0.02) = 0.000% HN GLY 92 - HG3 ARG+ 53 23.97 +/- 1.55 0.001% * 0.1628% (0.28 0.02 0.02) = 0.000% HN CYS 123 - HG3 ARG+ 53 46.92 +/-11.80 0.000% * 0.3552% (0.60 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 ARG+ 53 36.82 +/- 8.75 0.000% * 0.1159% (0.20 0.02 0.02) = 0.000% HN GLU- 107 - HG2 ARG+ 84 36.40 +/- 2.48 0.000% * 0.1822% (0.31 0.02 0.02) = 0.000% HN CYS 123 - HG2 ARG+ 84 59.48 +/-14.25 0.000% * 0.2270% (0.39 0.02 0.02) = 0.000% HN LYS+ 117 - HG2 ARG+ 84 50.79 +/- 9.10 0.000% * 0.0741% (0.13 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2589 (4.30, 1.63, 27.21 ppm): 12 chemical-shift based assignments, quality = 0.0212, support = 4.13, residual support = 104.2: O HA ARG+ 84 - HG3 ARG+ 84 3.57 +/- 0.30 66.023% * 88.8315% (0.02 4.15 104.63) = 99.602% kept HA ASP- 36 - HG3 ARG+ 84 5.64 +/- 0.84 6.894% * 1.7026% (0.08 0.02 0.02) = 0.199% HA SER 85 - HG3 ARG+ 84 4.41 +/- 0.68 26.520% * 0.4283% (0.02 0.02 7.68) = 0.193% HA VAL 94 - HG3 ARG+ 84 8.36 +/- 0.71 0.407% * 0.4776% (0.02 0.02 0.02) = 0.003% HA ALA 93 - HG3 ARG+ 84 10.76 +/- 0.63 0.092% * 0.9725% (0.05 0.02 0.02) = 0.002% HA LEU 90 - HG3 ARG+ 84 12.11 +/- 1.27 0.053% * 0.9038% (0.04 0.02 0.02) = 0.001% HA ILE 29 - HG3 ARG+ 84 15.75 +/- 0.94 0.009% * 1.3128% (0.07 0.02 0.02) = 0.000% HA PRO 52 - HG3 ARG+ 84 20.24 +/- 1.26 0.002% * 0.4283% (0.02 0.02 0.02) = 0.000% HA THR 106 - HG3 ARG+ 84 35.77 +/- 1.69 0.000% * 1.4348% (0.07 0.02 0.02) = 0.000% HA CYS 121 - HG3 ARG+ 84 57.69 +/-11.98 0.000% * 1.4901% (0.07 0.02 0.02) = 0.000% HB3 CYS 121 - HG3 ARG+ 84 57.71 +/-11.96 0.000% * 1.2474% (0.06 0.02 0.02) = 0.000% HA VAL 122 - HG3 ARG+ 84 59.22 +/-13.58 0.000% * 0.7702% (0.04 0.02 0.02) = 0.000% Distance limit 4.90 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 = 3.97, residual support = 55.8: * O HA ARG+ 53 - HG3 ARG+ 53 3.16 +/- 0.31 99.692% * 96.1099% (0.92 3.97 55.84) = 99.999% kept HB2 SER 88 - HG2 ARG+ 84 11.42 +/- 2.07 0.108% * 0.2350% (0.44 0.02 0.02) = 0.000% HA VAL 87 - HG2 ARG+ 84 9.71 +/- 1.10 0.159% * 0.1206% (0.23 0.02 0.02) = 0.000% HB3 SER 49 - HG3 ARG+ 53 13.50 +/- 1.45 0.017% * 0.4996% (0.94 0.02 0.02) = 0.000% HA THR 46 - HG2 ARG+ 84 15.30 +/- 1.22 0.011% * 0.1001% (0.19 0.02 0.02) = 0.000% HA THR 46 - HG3 ARG+ 53 16.00 +/- 1.31 0.006% * 0.1747% (0.33 0.02 0.02) = 0.000% HB3 SER 49 - HG2 ARG+ 84 18.86 +/- 1.30 0.003% * 0.2863% (0.54 0.02 0.02) = 0.000% HA2 GLY 71 - HG2 ARG+ 84 19.90 +/- 1.22 0.002% * 0.2832% (0.54 0.02 0.02) = 0.000% HA LYS+ 110 - HG3 ARG+ 53 28.20 +/- 5.13 0.000% * 0.5075% (0.96 0.02 0.02) = 0.000% HA ARG+ 53 - HG2 ARG+ 84 23.92 +/- 1.50 0.001% * 0.2776% (0.52 0.02 0.02) = 0.000% HA2 GLY 71 - HG3 ARG+ 53 26.50 +/- 0.77 0.000% * 0.4942% (0.93 0.02 0.02) = 0.000% HB2 SER 88 - HG3 ARG+ 53 26.95 +/- 2.76 0.000% * 0.4100% (0.77 0.02 0.02) = 0.000% HA VAL 87 - HG3 ARG+ 53 28.91 +/- 2.18 0.000% * 0.2105% (0.40 0.02 0.02) = 0.000% HA LYS+ 110 - HG2 ARG+ 84 40.67 +/- 3.55 0.000% * 0.2908% (0.55 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2591 (3.28, 1.78, 27.41 ppm): 8 chemical-shift based assignments, quality = 0.934, support = 2.38, residual support = 55.8: * O T HD3 ARG+ 53 - HG3 ARG+ 53 2.69 +/- 0.21 99.770% * 95.8015% (0.93 2.38 55.84) = 99.999% kept HD2 PRO 52 - HG3 ARG+ 53 7.64 +/- 0.56 0.220% * 0.5855% (0.68 0.02 24.02) = 0.001% HD3 ARG+ 22 - HG3 ARG+ 53 13.51 +/- 1.09 0.008% * 0.6457% (0.75 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 ARG+ 84 18.87 +/- 0.94 0.001% * 0.4682% (0.54 0.02 0.02) = 0.000% HD3 ARG+ 22 - HG2 ARG+ 84 19.40 +/- 1.37 0.001% * 0.5163% (0.60 0.02 0.02) = 0.000% T HE3 LYS+ 63 - HG2 ARG+ 84 25.10 +/- 1.92 0.000% * 0.5952% (0.69 0.02 0.02) = 0.000% T HD3 ARG+ 53 - HG2 ARG+ 84 24.92 +/- 1.96 0.000% * 0.6433% (0.75 0.02 0.02) = 0.000% T HE3 LYS+ 63 - HG3 ARG+ 53 27.43 +/- 1.12 0.000% * 0.7444% (0.86 0.02 0.02) = 0.000% Distance limit 3.91 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) 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) HG3 PRO 52 - HG3 PRO 52 (0.06) Peak 2605 (1.45, 1.16, 27.45 ppm): 13 chemical-shift based assignments, quality = 0.674, support = 1.0, residual support = 9.57: * O T HG2 PRO 59 - HG3 PRO 59 1.75 +/- 0.00 98.548% * 87.4961% (0.67 1.00 9.57) = 99.976% kept HG13 ILE 48 - HG3 PRO 59 4.36 +/- 0.92 1.393% * 1.4169% (0.55 0.02 0.13) = 0.023% T HG3 LYS+ 60 - HG3 PRO 59 7.46 +/- 1.06 0.025% * 1.7499% (0.67 0.02 6.94) = 0.001% HG3 LYS+ 55 - HG3 PRO 59 8.89 +/- 1.75 0.022% * 1.0266% (0.40 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 PRO 59 9.56 +/- 0.60 0.004% * 0.9498% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 44 - HG3 PRO 59 9.31 +/- 0.94 0.005% * 0.4344% (0.17 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 PRO 59 10.85 +/- 0.65 0.002% * 0.8022% (0.31 0.02 0.02) = 0.000% QG2 THR 38 - HG3 PRO 59 12.07 +/- 0.44 0.001% * 0.7323% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG3 PRO 59 13.48 +/- 1.00 0.001% * 1.0266% (0.40 0.02 0.02) = 0.000% QB ALA 91 - HG3 PRO 59 22.87 +/- 0.62 0.000% * 0.6022% (0.23 0.02 0.02) = 0.000% T HG3 LYS+ 113 - HG3 PRO 59 27.54 +/- 3.50 0.000% * 1.1835% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG3 PRO 59 27.47 +/- 4.34 0.000% * 0.9498% (0.37 0.02 0.02) = 0.000% T HG LEU 90 - HG3 PRO 59 28.58 +/- 2.00 0.000% * 1.6298% (0.63 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.839, support = 5.91, residual support = 38.9: HA ILE 29 - HG LEU 17 4.14 +/- 0.09 99.881% * 99.2464% (0.84 5.91 38.94) = 100.000% kept HA ALA 93 - HG LEU 17 14.00 +/- 0.45 0.070% * 0.3628% (0.91 0.02 0.02) = 0.000% HA ASP- 36 - HG LEU 17 14.85 +/- 0.27 0.048% * 0.1630% (0.41 0.02 0.02) = 0.000% HA THR 106 - HG LEU 17 29.44 +/- 1.93 0.001% * 0.0810% (0.20 0.02 0.02) = 0.000% HA CYS 121 - HG LEU 17 50.41 +/-11.03 0.000% * 0.0907% (0.23 0.02 0.02) = 0.000% HB3 CYS 121 - HG LEU 17 50.47 +/-10.81 0.000% * 0.0561% (0.14 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 29 - HG12 ILE 29 Distance limit 4.90 A violated in 0 structures by 0.00 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 = 0.382, support = 4.74, residual support = 38.9: T QG2 ILE 29 - HG LEU 17 1.92 +/- 0.03 99.981% * 98.5585% (0.38 4.74 38.94) = 100.000% kept QG2 VAL 99 - HG LEU 17 8.12 +/- 0.20 0.018% * 0.7743% (0.71 0.02 0.02) = 0.000% QG2 VAL 62 - HG LEU 17 15.01 +/- 0.48 0.000% * 0.2861% (0.26 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 17 17.03 +/- 0.59 0.000% * 0.3811% (0.35 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2633 (0.84, 1.56, 27.04 ppm): 9 chemical-shift based assignments, quality = 0.353, support = 4.13, residual support = 99.4: * O T QD2 LEU 17 - HG LEU 17 2.13 +/- 0.01 99.017% * 93.9025% (0.35 4.13 99.44) = 99.989% kept T QD1 ILE 29 - HG LEU 17 4.64 +/- 0.04 0.926% * 1.0518% (0.82 0.02 38.94) = 0.010% QG1 VAL 94 - HG LEU 17 8.21 +/- 0.59 0.034% * 0.7355% (0.57 0.02 0.02) = 0.000% QG2 VAL 13 - HG LEU 17 10.37 +/- 1.64 0.013% * 1.1471% (0.89 0.02 0.02) = 0.000% T QG1 VAL 13 - HG LEU 17 11.82 +/- 1.56 0.005% * 1.0518% (0.82 0.02 0.02) = 0.000% T QD2 LEU 90 - HG LEU 17 12.81 +/- 1.71 0.003% * 0.3371% (0.26 0.02 0.02) = 0.000% QD1 LEU 90 - HG LEU 17 13.61 +/- 1.76 0.002% * 0.3024% (0.23 0.02 0.02) = 0.000% QG2 ILE 100 - HG LEU 17 15.41 +/- 0.39 0.001% * 0.2700% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG LEU 17 44.39 +/- 8.87 0.000% * 1.2019% (0.93 0.02 0.02) = 0.000% Distance limit 4.00 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 = 2.29, residual support = 16.4: T HB2 HIS+ 98 - HG2 ARG+ 22 3.94 +/- 0.24 99.920% * 97.1579% (0.13 2.29 16.44) = 99.999% kept HB3 ASN 57 - HG2 ARG+ 22 14.99 +/- 2.59 0.069% * 0.9421% (0.14 0.02 0.02) = 0.001% HE3 LYS+ 81 - HG2 ARG+ 22 22.28 +/- 1.42 0.004% * 0.9421% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG2 ARG+ 22 20.00 +/- 1.58 0.007% * 0.4233% (0.06 0.02 0.02) = 0.000% HB2 CYS 121 - HG2 ARG+ 22 48.36 +/-12.48 0.000% * 0.5346% (0.08 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 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 = 2.31, residual support = 28.2: * O T HB VAL 80 - HA VAL 80 2.38 +/- 0.07 99.981% * 93.9666% (0.78 2.31 28.19) = 100.000% kept HG3 GLU- 75 - HA VAL 80 11.01 +/- 0.79 0.012% * 0.8810% (0.84 0.02 0.02) = 0.000% T HB2 LYS+ 44 - HA VAL 80 11.87 +/- 0.60 0.007% * 0.9109% (0.87 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 80 19.18 +/- 0.69 0.000% * 0.2533% (0.24 0.02 0.02) = 0.000% HG3 GLU- 54 - HA VAL 80 22.00 +/- 1.27 0.000% * 0.4554% (0.43 0.02 0.02) = 0.000% T HB3 PRO 112 - HA VAL 80 39.84 +/- 5.87 0.000% * 0.9824% (0.94 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 80 39.49 +/- 5.52 0.000% * 0.9748% (0.93 0.02 0.02) = 0.000% HG3 GLU- 107 - HA VAL 80 32.77 +/- 3.15 0.000% * 0.3812% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA VAL 80 48.96 +/-10.24 0.000% * 0.8810% (0.84 0.02 0.02) = 0.000% HB3 PRO 116 - HA VAL 80 46.85 +/- 8.95 0.000% * 0.3135% (0.30 0.02 0.02) = 0.000% Distance limit 5.04 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 = 3.08, residual support = 32.1: * O T QG2 THR 46 - HA THR 46 3.02 +/- 0.20 99.978% * 98.9240% (0.95 3.08 32.07) = 100.000% kept QB ALA 103 - HA THR 46 14.93 +/- 0.75 0.008% * 0.3387% (0.50 0.02 0.02) = 0.000% HB2 ARG+ 22 - HA THR 46 16.79 +/- 0.32 0.004% * 0.5584% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 55 - HA THR 46 14.24 +/- 0.44 0.010% * 0.1790% (0.26 0.02 0.02) = 0.000% Distance limit 4.68 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 = 4.87, residual support = 34.4: * HN ILE 68 - QD1 LEU 67 2.59 +/- 0.42 99.875% * 98.6985% (0.39 4.87 34.37) = 100.000% kept HN GLN 102 - QD1 LEU 67 8.51 +/- 0.30 0.119% * 0.3360% (0.33 0.02 0.02) = 0.000% HN ASP- 36 - QD1 LEU 67 13.69 +/- 0.37 0.007% * 0.9655% (0.94 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 2652 (7.33, 3.08, 67.44 ppm): 6 chemical-shift based assignments, quality = 0.782, support = 5.08, residual support = 111.2: * O HN VAL 47 - HA VAL 47 2.73 +/- 0.01 97.824% * 97.9862% (0.78 5.08 111.20) = 99.991% kept HZ PHE 34 - HA VAL 47 5.98 +/- 0.51 1.079% * 0.4106% (0.83 0.02 0.02) = 0.005% QE PHE 34 - HA VAL 47 6.21 +/- 0.37 0.776% * 0.4106% (0.83 0.02 0.02) = 0.003% HZ2 TRP 51 - HA VAL 47 7.94 +/- 0.32 0.168% * 0.4106% (0.83 0.02 5.68) = 0.001% QD PHE 34 - HA VAL 47 8.10 +/- 0.31 0.149% * 0.4106% (0.83 0.02 0.02) = 0.001% HN ARG+ 84 - HA VAL 47 14.54 +/- 0.57 0.004% * 0.3715% (0.75 0.02 0.02) = 0.000% Distance limit 4.90 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 = 0.878, support = 2.0, residual support = 7.13: * QE PHE 21 - QD1 LEU 67 2.71 +/- 0.55 99.310% * 99.1606% (0.88 2.00 7.13) = 99.994% kept QD TYR 83 - QD1 LEU 67 6.99 +/- 0.48 0.690% * 0.8394% (0.74 0.02 0.02) = 0.006% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2654 (6.89, 0.91, 26.06 ppm): 3 chemical-shift based assignments, quality = 0.775, support = 1.85, residual support = 7.13: * QD PHE 21 - QD1 LEU 67 2.97 +/- 0.40 99.992% * 97.8763% (0.77 1.85 7.13) = 100.000% kept HD22 ASN 15 - QD1 LEU 67 16.39 +/- 1.71 0.008% * 1.3208% (0.97 0.02 0.02) = 0.000% HD21 ASN 119 - QD1 LEU 67 38.89 +/- 8.25 0.000% * 0.8029% (0.59 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2655 (5.57, 0.90, 26.07 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 6.5, residual support = 129.1: * T HA LEU 67 - QD1 LEU 67 1.94 +/- 0.11 100.000% *100.0000% (0.93 6.50 129.12) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2656 (4.71, 0.91, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.951, support = 0.75, residual support = 0.749: * HA VAL 99 - QD1 LEU 67 2.56 +/- 0.26 99.633% * 89.1544% (0.95 0.75 0.75) = 99.992% kept HA LYS+ 20 - QD1 LEU 67 7.04 +/- 0.24 0.254% * 1.5937% (0.64 0.02 0.02) = 0.005% HA THR 39 - QD1 LEU 67 9.23 +/- 0.39 0.065% * 2.3775% (0.95 0.02 0.02) = 0.002% HA THR 61 - QD1 LEU 67 10.59 +/- 0.47 0.026% * 2.4635% (0.99 0.02 0.02) = 0.001% HA2 GLY 30 - QD1 LEU 67 11.81 +/- 0.33 0.012% * 2.2741% (0.91 0.02 0.02) = 0.000% HA GLN 16 - QD1 LEU 67 12.14 +/- 0.55 0.010% * 2.1369% (0.85 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. 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 = 0.383, support = 3.56, residual support = 129.1: * O HG LEU 67 - QD1 LEU 67 2.11 +/- 0.01 99.420% * 89.9550% (0.38 3.56 129.12) = 99.994% kept HD3 LYS+ 44 - QD1 LEU 67 6.28 +/- 0.98 0.309% * 1.1061% (0.84 0.02 0.02) = 0.004% HG3 ARG+ 22 - QD1 LEU 67 7.19 +/- 0.75 0.078% * 1.0417% (0.79 0.02 0.02) = 0.001% QG2 THR 38 - QD1 LEU 67 7.59 +/- 0.38 0.048% * 1.1185% (0.85 0.02 0.02) = 0.001% HG13 ILE 100 - QD1 LEU 67 6.73 +/- 0.60 0.111% * 0.4639% (0.35 0.02 8.27) = 0.001% HD3 LYS+ 20 - QD1 LEU 67 8.72 +/- 0.73 0.023% * 0.1741% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD1 LEU 67 11.95 +/- 1.10 0.004% * 1.0417% (0.79 0.02 0.02) = 0.000% QB ALA 37 - QD1 LEU 67 12.34 +/- 0.36 0.003% * 0.7300% (0.55 0.02 0.02) = 0.000% QB ALA 93 - QD1 LEU 67 11.90 +/- 0.20 0.003% * 0.4639% (0.35 0.02 0.02) = 0.000% QB ALA 91 - QD1 LEU 67 13.96 +/- 0.23 0.001% * 1.1285% (0.86 0.02 0.02) = 0.000% HG LEU 90 - QD1 LEU 67 18.83 +/- 1.23 0.000% * 0.7300% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD1 LEU 67 28.47 +/- 5.18 0.000% * 1.0675% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD1 LEU 67 28.57 +/- 4.47 0.000% * 0.9789% (0.74 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.52, support = 6.0, residual support = 129.1: * O HB2 LEU 67 - QD1 LEU 67 2.73 +/- 0.41 90.885% * 99.2947% (0.52 6.00 129.12) = 99.979% kept HB2 LEU 74 - QD1 LEU 67 4.83 +/- 0.43 5.819% * 0.2447% (0.38 0.02 19.69) = 0.016% HG12 ILE 100 - QD1 LEU 67 5.83 +/- 1.18 2.408% * 0.1080% (0.17 0.02 8.27) = 0.003% HB3 ARG+ 22 - QD1 LEU 67 6.33 +/- 0.79 0.884% * 0.2447% (0.38 0.02 0.02) = 0.002% QG2 THR 106 - QD1 LEU 67 16.24 +/- 1.76 0.003% * 0.1080% (0.17 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2664 (0.89, 3.08, 67.43 ppm): 9 chemical-shift based assignments, quality = 0.621, support = 4.26, residual support = 111.2: * O QG1 VAL 47 - HA VAL 47 2.78 +/- 0.22 99.087% * 96.6118% (0.62 4.26 111.20) = 99.996% kept QD1 LEU 67 - HA VAL 47 6.43 +/- 0.51 0.753% * 0.4001% (0.55 0.02 0.02) = 0.003% QG1 VAL 80 - HA VAL 47 8.99 +/- 0.56 0.095% * 0.6539% (0.90 0.02 0.02) = 0.001% QG2 VAL 40 - HA VAL 47 10.33 +/- 0.23 0.041% * 0.5042% (0.69 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 47 11.48 +/- 0.39 0.022% * 0.2036% (0.28 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 47 18.58 +/- 0.70 0.001% * 0.5042% (0.69 0.02 0.02) = 0.000% QD1 LEU 90 - HA VAL 47 20.70 +/- 1.63 0.001% * 0.1834% (0.25 0.02 0.02) = 0.000% QG2 VAL 125 - HA VAL 47 45.18 +/-10.93 0.000% * 0.5917% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 47 39.48 +/- 8.12 0.000% * 0.3471% (0.48 0.02 0.02) = 0.000% Distance limit 4.27 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 = 4.26, residual support = 111.2: * O T QG2 VAL 47 - HA VAL 47 2.27 +/- 0.41 100.000% *100.0000% (0.72 4.26 111.20) = 100.000% kept Distance limit 4.36 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 3.40 +/- 0.44 100.000% *100.0000% (0.86 0.02 0.02) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2667 (8.82, 0.45, 25.58 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN LYS+ 32 - QD2 LEU 43 9.25 +/- 0.41 68.260% * 8.2182% (0.26 0.02 0.02) = 48.261% HN LYS+ 32 - QD2 LEU 74 13.15 +/- 0.76 8.960% * 25.9337% (0.82 0.02 0.02) = 19.991% HN LYS+ 60 - QD2 LEU 74 13.11 +/- 0.55 8.635% * 25.2513% (0.79 0.02 0.02) = 18.759% HN LYS+ 60 - QD2 LEU 43 13.05 +/- 0.58 8.914% * 8.0020% (0.25 0.02 0.02) = 6.137% HN ASN 57 - QD2 LEU 74 16.44 +/- 0.90 2.284% * 24.7513% (0.78 0.02 0.02) = 4.864% HN ASN 57 - QD2 LEU 43 15.87 +/- 1.07 2.947% * 7.8435% (0.25 0.02 0.02) = 1.989% Reference assignment not found: HN SER 69 - QD2 LEU 74 Peak unassigned. Peak 2668 (8.47, 0.45, 25.58 ppm): 12 chemical-shift based assignments, quality = 0.516, support = 5.75, residual support = 176.6: * HN LEU 74 - QD2 LEU 74 2.78 +/- 0.86 99.064% * 97.2829% (0.52 5.75 176.65) = 99.999% kept HN LEU 74 - QD2 LEU 43 7.99 +/- 1.07 0.673% * 0.1176% (0.18 0.02 0.02) = 0.001% HN GLU- 18 - QD2 LEU 43 9.42 +/- 0.46 0.148% * 0.1020% (0.16 0.02 0.02) = 0.000% HN GLU- 18 - QD2 LEU 74 12.47 +/- 0.71 0.041% * 0.2935% (0.45 0.02 0.02) = 0.000% HN GLY 92 - QD2 LEU 74 15.86 +/- 0.52 0.008% * 0.5277% (0.81 0.02 0.02) = 0.000% HN GLU- 10 - QD2 LEU 74 14.32 +/- 1.05 0.016% * 0.1903% (0.29 0.02 0.02) = 0.000% HN GLU- 10 - QD2 LEU 43 12.13 +/- 0.77 0.036% * 0.0662% (0.10 0.02 0.02) = 0.000% HN GLY 92 - QD2 LEU 43 14.87 +/- 0.85 0.011% * 0.1835% (0.28 0.02 0.02) = 0.000% HN GLU- 107 - QD2 LEU 74 22.20 +/- 1.72 0.001% * 0.5566% (0.85 0.02 0.02) = 0.000% HN LYS+ 113 - QD2 LEU 74 30.69 +/- 4.95 0.001% * 0.3609% (0.55 0.02 0.02) = 0.000% HN GLU- 107 - QD2 LEU 43 23.75 +/- 1.24 0.001% * 0.1935% (0.30 0.02 0.02) = 0.000% HN LYS+ 113 - QD2 LEU 43 30.85 +/- 3.99 0.000% * 0.1255% (0.19 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2669 (7.99, 1.62, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.814, support = 6.52, residual support = 195.2: * HN LEU 43 - HG LEU 43 3.34 +/- 0.70 99.973% * 99.3833% (0.81 6.52 195.23) = 100.000% kept HN SER 27 - HG LEU 43 15.06 +/- 1.13 0.027% * 0.1501% (0.40 0.02 0.02) = 0.000% HN MET 126 - HG LEU 43 60.33 +/-15.37 0.000% * 0.3166% (0.85 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 43 33.78 +/- 3.21 0.000% * 0.1501% (0.40 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2670 (7.98, 0.48, 25.65 ppm): 8 chemical-shift based assignments, quality = 0.36, support = 6.48, residual support = 195.2: * HN LEU 43 - QD2 LEU 43 2.91 +/- 0.68 98.824% * 99.0499% (0.36 6.48 195.23) = 99.996% kept HN LEU 43 - QD2 LEU 74 7.00 +/- 0.83 1.103% * 0.3490% (0.41 0.02 0.02) = 0.004% HN SER 27 - QD2 LEU 74 12.11 +/- 0.69 0.036% * 0.0613% (0.07 0.02 0.02) = 0.000% HN SER 27 - QD2 LEU 43 12.98 +/- 1.04 0.035% * 0.0536% (0.06 0.02 0.02) = 0.000% HN MET 126 - QD2 LEU 74 51.17 +/-14.36 0.000% * 0.1980% (0.23 0.02 0.02) = 0.000% HN MET 126 - QD2 LEU 43 50.66 +/-13.15 0.000% * 0.1733% (0.20 0.02 0.02) = 0.000% HN LYS+ 111 - QD2 LEU 74 28.21 +/- 3.09 0.000% * 0.0613% (0.07 0.02 0.02) = 0.000% HN LYS+ 111 - QD2 LEU 43 28.55 +/- 2.47 0.000% * 0.0536% (0.06 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2672 (3.72, 0.45, 25.58 ppm): 8 chemical-shift based assignments, quality = 0.716, support = 3.51, residual support = 51.6: * T HB3 SER 69 - QD2 LEU 74 2.35 +/- 0.59 74.128% * 85.2737% (0.76 3.70 54.38) = 94.843% kept HA LEU 43 - QD2 LEU 43 3.19 +/- 0.79 25.321% * 13.5711% (0.09 4.97 195.23) = 5.156% T HB3 SER 69 - QD2 LEU 43 7.25 +/- 1.30 0.217% * 0.1585% (0.26 0.02 0.02) = 0.001% HA LYS+ 81 - QD2 LEU 43 6.71 +/- 0.38 0.212% * 0.1144% (0.19 0.02 0.02) = 0.000% HA LEU 43 - QD2 LEU 74 7.64 +/- 0.81 0.094% * 0.1586% (0.26 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 74 9.95 +/- 0.94 0.017% * 0.3325% (0.54 0.02 0.02) = 0.000% HB2 TRP 51 - QD2 LEU 74 13.46 +/- 0.56 0.003% * 0.2910% (0.48 0.02 0.02) = 0.000% HB2 TRP 51 - QD2 LEU 43 11.67 +/- 0.40 0.008% * 0.1001% (0.16 0.02 0.02) = 0.000% Distance limit 4.81 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 = 0.562, support = 3.98, residual support = 28.6: * HA VAL 40 - QD2 LEU 43 2.58 +/- 0.55 87.350% * 95.9561% (0.56 3.98 28.64) = 99.928% kept HA VAL 80 - QD2 LEU 43 4.05 +/- 0.68 6.776% * 0.4792% (0.56 0.02 11.96) = 0.039% HA VAL 40 - QD2 LEU 74 4.83 +/- 0.90 3.760% * 0.4969% (0.58 0.02 50.58) = 0.022% HA VAL 80 - QD2 LEU 74 5.94 +/- 0.99 1.414% * 0.4936% (0.58 0.02 0.02) = 0.008% HA1 GLY 71 - QD2 LEU 74 7.17 +/- 0.80 0.484% * 0.3222% (0.38 0.02 0.02) = 0.002% HA VAL 62 - QD2 LEU 43 9.17 +/- 0.37 0.075% * 0.3695% (0.43 0.02 0.02) = 0.000% HA VAL 62 - QD2 LEU 74 9.57 +/- 0.32 0.058% * 0.3806% (0.44 0.02 0.02) = 0.000% HA ILE 48 - QD2 LEU 43 10.11 +/- 0.33 0.046% * 0.1988% (0.23 0.02 0.02) = 0.000% HD3 PRO 31 - QD2 LEU 43 12.52 +/- 0.50 0.013% * 0.3871% (0.45 0.02 0.02) = 0.000% HA ILE 48 - QD2 LEU 74 11.77 +/- 0.35 0.016% * 0.2047% (0.24 0.02 0.02) = 0.000% HA1 GLY 71 - QD2 LEU 43 13.10 +/- 1.26 0.006% * 0.3127% (0.36 0.02 0.02) = 0.000% HD3 PRO 31 - QD2 LEU 74 16.16 +/- 0.68 0.002% * 0.3988% (0.47 0.02 0.02) = 0.000% Distance limit 4.21 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 = 0.489, support = 5.19, residual support = 195.2: * O T HB3 LEU 43 - QD2 LEU 43 2.70 +/- 0.37 94.313% * 94.3512% (0.49 5.19 195.23) = 99.980% kept T HB3 LEU 43 - QD2 LEU 74 5.56 +/- 0.82 2.222% * 0.3457% (0.46 0.02 0.02) = 0.009% HB3 GLU- 75 - QD2 LEU 74 5.33 +/- 0.15 2.018% * 0.3358% (0.45 0.02 35.43) = 0.008% HG2 GLU- 45 - QD2 LEU 43 7.21 +/- 0.93 0.795% * 0.2251% (0.30 0.02 0.02) = 0.002% HB3 GLU- 75 - QD2 LEU 43 6.95 +/- 0.54 0.395% * 0.3533% (0.47 0.02 0.02) = 0.002% HB VAL 65 - QD2 LEU 74 9.06 +/- 0.72 0.092% * 0.2281% (0.31 0.02 0.02) = 0.000% HB VAL 65 - QD2 LEU 43 9.43 +/- 0.86 0.070% * 0.2400% (0.32 0.02 0.02) = 0.000% HG2 GLU- 45 - QD2 LEU 74 10.13 +/- 0.67 0.044% * 0.2139% (0.29 0.02 0.02) = 0.000% HB2 ASP- 28 - QD2 LEU 43 11.16 +/- 0.81 0.021% * 0.1145% (0.15 0.02 0.02) = 0.000% HB2 ASP- 28 - QD2 LEU 74 11.78 +/- 0.52 0.018% * 0.1088% (0.15 0.02 0.02) = 0.000% HB VAL 87 - QD2 LEU 43 15.50 +/- 0.64 0.004% * 0.3637% (0.49 0.02 0.02) = 0.000% HB2 GLU- 56 - QD2 LEU 43 17.52 +/- 0.93 0.002% * 0.3581% (0.48 0.02 0.02) = 0.000% HB VAL 87 - QD2 LEU 74 17.84 +/- 0.73 0.002% * 0.3457% (0.46 0.02 0.02) = 0.000% HB2 GLU- 56 - QD2 LEU 74 17.89 +/- 1.22 0.002% * 0.3403% (0.46 0.02 0.02) = 0.000% HB VAL 105 - QD2 LEU 74 18.40 +/- 0.95 0.001% * 0.2824% (0.38 0.02 0.02) = 0.000% HB VAL 105 - QD2 LEU 43 19.81 +/- 1.52 0.001% * 0.2971% (0.40 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 74 29.73 +/- 4.91 0.000% * 0.3044% (0.41 0.02 0.02) = 0.000% HB2 MET 118 - QD2 LEU 74 38.84 +/- 9.16 0.000% * 0.1581% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 43 29.93 +/- 4.04 0.000% * 0.3202% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD2 LEU 74 27.77 +/- 3.45 0.000% * 0.0879% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD2 LEU 74 28.60 +/- 3.94 0.000% * 0.0698% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD2 LEU 43 28.25 +/- 3.16 0.000% * 0.0925% (0.12 0.02 0.02) = 0.000% HB2 MET 118 - QD2 LEU 43 38.56 +/- 7.99 0.000% * 0.1664% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD2 LEU 43 29.12 +/- 3.74 0.000% * 0.0734% (0.10 0.02 0.02) = 0.000% HB VAL 125 - QD2 LEU 74 50.24 +/-14.21 0.000% * 0.1088% (0.15 0.02 0.02) = 0.000% HB VAL 125 - QD2 LEU 43 49.74 +/-13.03 0.000% * 0.1145% (0.15 0.02 0.02) = 0.000% Distance limit 4.34 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 = 4.86, residual support = 195.2: * O T HG LEU 43 - QD2 LEU 43 2.11 +/- 0.02 95.795% * 92.4637% (0.28 4.86 195.23) = 99.989% kept HB ILE 68 - QD2 LEU 74 4.75 +/- 0.61 0.999% * 0.4300% (0.32 0.02 2.22) = 0.005% HB3 MET 97 - QD2 LEU 74 4.17 +/- 0.39 1.944% * 0.1403% (0.10 0.02 0.02) = 0.003% T HG LEU 43 - QD2 LEU 74 6.14 +/- 1.08 0.283% * 0.4300% (0.32 0.02 0.02) = 0.001% HB3 MET 97 - QD2 LEU 43 5.74 +/- 1.29 0.562% * 0.1242% (0.09 0.02 0.02) = 0.001% HB3 LYS+ 66 - QD2 LEU 74 6.50 +/- 0.49 0.127% * 0.2188% (0.16 0.02 0.02) = 0.000% HG2 ARG+ 22 - QD2 LEU 74 8.52 +/- 0.85 0.028% * 0.6842% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 74 7.23 +/- 0.65 0.077% * 0.2418% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 84 - QD2 LEU 43 7.57 +/- 0.76 0.060% * 0.3054% (0.23 0.02 0.02) = 0.000% HB ILE 100 - QD2 LEU 74 7.77 +/- 0.63 0.044% * 0.1971% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 43 9.01 +/- 1.27 0.028% * 0.2140% (0.16 0.02 0.02) = 0.000% HG LEU 23 - QD2 LEU 74 10.29 +/- 0.49 0.008% * 0.5148% (0.38 0.02 0.02) = 0.000% HB ILE 68 - QD2 LEU 43 10.28 +/- 1.26 0.010% * 0.3805% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 22 - QD2 LEU 43 11.55 +/- 1.36 0.005% * 0.6054% (0.45 0.02 0.02) = 0.000% HG12 ILE 101 - QD2 LEU 74 10.78 +/- 0.20 0.006% * 0.4586% (0.34 0.02 0.02) = 0.000% HG LEU 23 - QD2 LEU 43 10.97 +/- 0.73 0.005% * 0.4555% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 84 - QD2 LEU 74 10.74 +/- 1.10 0.007% * 0.3451% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 66 - QD2 LEU 43 10.54 +/- 0.97 0.007% * 0.1936% (0.14 0.02 0.02) = 0.000% HG12 ILE 101 - QD2 LEU 43 12.15 +/- 0.47 0.003% * 0.4058% (0.30 0.02 0.02) = 0.000% HB ILE 100 - QD2 LEU 43 11.90 +/- 1.10 0.004% * 0.1744% (0.13 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 74 53.02 +/-14.75 0.000% * 0.1094% (0.08 0.02 0.02) = 0.000% HB VAL 122 - QD2 LEU 74 45.16 +/-11.47 0.000% * 0.4300% (0.32 0.02 0.02) = 0.000% HB VAL 122 - QD2 LEU 43 44.70 +/-10.46 0.000% * 0.3805% (0.28 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 43 52.47 +/-13.51 0.000% * 0.0968% (0.07 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.544, support = 4.23, residual support = 19.7: * T HB3 LEU 67 - QD2 LEU 74 2.01 +/- 0.23 68.759% * 93.0993% (0.54 4.24 19.69) = 99.960% kept QG2 THR 38 - QD2 LEU 43 2.80 +/- 0.94 30.509% * 0.0777% (0.10 0.02 7.82) = 0.037% T HB3 LEU 67 - QD2 LEU 43 5.66 +/- 1.12 0.362% * 0.3658% (0.45 0.02 0.02) = 0.002% QB ALA 70 - QD2 LEU 74 5.50 +/- 0.37 0.178% * 0.1198% (0.15 0.02 0.72) = 0.000% HB3 LYS+ 44 - QD2 LEU 43 6.43 +/- 0.53 0.073% * 0.1121% (0.14 0.02 20.92) = 0.000% HB3 LYS+ 44 - QD2 LEU 74 7.15 +/- 0.83 0.044% * 0.1348% (0.17 0.02 0.02) = 0.000% HG13 ILE 48 - QD2 LEU 43 8.93 +/- 0.37 0.008% * 0.4861% (0.60 0.02 0.02) = 0.000% QG2 THR 38 - QD2 LEU 74 7.64 +/- 0.81 0.032% * 0.0934% (0.12 0.02 0.02) = 0.000% HG13 ILE 48 - QD2 LEU 74 10.57 +/- 0.40 0.003% * 0.5842% (0.72 0.02 0.02) = 0.000% HG2 PRO 59 - QD2 LEU 43 10.57 +/- 0.34 0.003% * 0.5026% (0.62 0.02 0.02) = 0.000% HG2 PRO 59 - QD2 LEU 74 10.94 +/- 0.38 0.003% * 0.6040% (0.75 0.02 0.02) = 0.000% HG3 ARG+ 22 - QD2 LEU 74 9.10 +/- 0.68 0.010% * 0.1509% (0.19 0.02 0.02) = 0.000% HG3 PRO 52 - QD2 LEU 43 11.47 +/- 0.60 0.002% * 0.4033% (0.50 0.02 0.02) = 0.000% QB ALA 70 - QD2 LEU 43 9.61 +/- 1.00 0.008% * 0.0997% (0.12 0.02 0.02) = 0.000% HG3 PRO 52 - QD2 LEU 74 12.34 +/- 0.59 0.001% * 0.4847% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD2 LEU 74 14.38 +/- 0.42 0.001% * 0.6040% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD2 LEU 43 14.15 +/- 0.37 0.001% * 0.5026% (0.62 0.02 0.02) = 0.000% HG3 ARG+ 22 - QD2 LEU 43 12.37 +/- 1.27 0.002% * 0.1256% (0.16 0.02 0.02) = 0.000% HG LEU 90 - QD2 LEU 43 16.98 +/- 1.46 0.000% * 0.2650% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD2 LEU 74 15.73 +/- 1.14 0.000% * 0.1509% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD2 LEU 43 15.72 +/- 0.99 0.000% * 0.1256% (0.16 0.02 0.02) = 0.000% HG LEU 90 - QD2 LEU 74 18.88 +/- 1.18 0.000% * 0.3185% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD2 LEU 74 31.17 +/- 5.98 0.000% * 0.1348% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD2 LEU 74 31.26 +/- 5.35 0.000% * 0.1868% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD2 LEU 43 31.28 +/- 4.04 0.000% * 0.1555% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD2 LEU 43 31.17 +/- 4.76 0.000% * 0.1121% (0.14 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.611, support = 5.54, residual support = 176.5: * O T HB2 LEU 74 - QD2 LEU 74 2.27 +/- 0.22 55.427% * 98.7146% (0.61 5.54 176.65) = 99.913% kept O T HB2 LEU 43 - QD2 LEU 43 2.44 +/- 0.29 38.614% * 0.1060% (0.18 0.02 195.23) = 0.075% T HB2 LEU 67 - QD2 LEU 74 3.42 +/- 0.24 5.016% * 0.1063% (0.18 0.02 19.69) = 0.010% T HB2 LEU 43 - QD2 LEU 74 5.41 +/- 0.81 0.399% * 0.1753% (0.30 0.02 0.02) = 0.001% T HB2 LEU 74 - QD2 LEU 43 5.96 +/- 0.97 0.228% * 0.2154% (0.37 0.02 0.02) = 0.001% T HB2 LEU 67 - QD2 LEU 43 5.80 +/- 0.95 0.277% * 0.0643% (0.11 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD2 LEU 74 8.45 +/- 0.69 0.024% * 0.0658% (0.11 0.02 0.02) = 0.000% HG3 PRO 59 - QD2 LEU 74 10.92 +/- 0.53 0.005% * 0.0949% (0.16 0.02 0.02) = 0.000% HG3 PRO 59 - QD2 LEU 43 10.67 +/- 0.42 0.005% * 0.0574% (0.10 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD2 LEU 43 11.15 +/- 1.42 0.005% * 0.0398% (0.07 0.02 0.02) = 0.000% QG2 THR 106 - QD2 LEU 74 18.00 +/- 1.91 0.000% * 0.2243% (0.38 0.02 0.02) = 0.000% QG2 THR 106 - QD2 LEU 43 19.49 +/- 1.42 0.000% * 0.1357% (0.23 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.2, support = 2.78, residual support = 11.9: QG1 VAL 80 - HG LEU 43 2.78 +/- 0.90 71.081% * 84.2289% (0.20 2.80 11.96) = 99.125% kept QG2 VAL 80 - HG LEU 43 3.83 +/- 0.84 22.516% * 1.9393% (0.65 0.02 11.96) = 0.723% * QG2 VAL 40 - HG LEU 43 4.69 +/- 0.44 3.342% * 1.3116% (0.44 0.02 28.64) = 0.073% QD1 LEU 67 - HG LEU 43 5.72 +/- 0.72 2.567% * 1.6526% (0.55 0.02 0.02) = 0.070% QG1 VAL 47 - HG LEU 43 7.51 +/- 0.62 0.294% * 1.4854% (0.50 0.02 0.34) = 0.007% QD1 LEU 17 - HG LEU 43 8.94 +/- 0.76 0.101% * 0.8890% (0.30 0.02 0.02) = 0.001% QG2 VAL 62 - HG LEU 43 8.99 +/- 0.65 0.081% * 0.2927% (0.10 0.02 0.02) = 0.000% HG12 ILE 68 - HG LEU 43 12.15 +/- 0.54 0.013% * 1.5702% (0.53 0.02 0.02) = 0.000% QG2 VAL 87 - HG LEU 43 14.35 +/- 0.76 0.004% * 1.3116% (0.44 0.02 0.02) = 0.000% QG1 VAL 105 - HG LEU 43 18.08 +/- 1.74 0.001% * 0.8116% (0.27 0.02 0.02) = 0.000% QG2 VAL 105 - HG LEU 43 19.74 +/- 1.76 0.001% * 0.9695% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG LEU 43 33.76 +/- 4.09 0.000% * 1.7315% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG LEU 43 45.07 +/- 9.24 0.000% * 1.8062% (0.61 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2683 (0.89, 0.48, 25.57 ppm): 18 chemical-shift based assignments, quality = 0.588, support = 4.29, residual support = 11.9: QG1 VAL 80 - QD2 LEU 43 2.04 +/- 0.46 72.924% * 95.0827% (0.59 4.30 11.96) = 99.865% kept QG2 VAL 40 - QD2 LEU 74 3.18 +/- 0.73 10.021% * 0.3723% (0.50 0.02 50.58) = 0.054% * QD1 LEU 67 - QD2 LEU 74 3.11 +/- 0.47 10.514% * 0.3062% (0.41 0.02 19.69) = 0.046% QG2 VAL 40 - QD2 LEU 43 3.48 +/- 0.66 5.469% * 0.3694% (0.49 0.02 28.64) = 0.029% QD1 LEU 67 - QD2 LEU 43 4.94 +/- 0.98 0.559% * 0.3038% (0.40 0.02 0.02) = 0.002% QG1 VAL 80 - QD2 LEU 74 5.30 +/- 1.26 0.364% * 0.4457% (0.59 0.02 0.02) = 0.002% QG1 VAL 47 - QD2 LEU 43 6.70 +/- 0.36 0.068% * 0.3380% (0.45 0.02 0.34) = 0.000% QG1 VAL 47 - QD2 LEU 74 7.35 +/- 0.36 0.036% * 0.3407% (0.45 0.02 0.02) = 0.000% QG2 ILE 100 - QD2 LEU 74 7.81 +/- 0.66 0.037% * 0.1111% (0.15 0.02 0.02) = 0.000% QG2 VAL 87 - QD2 LEU 43 11.71 +/- 0.45 0.003% * 0.3694% (0.49 0.02 0.02) = 0.000% QG2 VAL 87 - QD2 LEU 74 13.53 +/- 0.74 0.001% * 0.3723% (0.50 0.02 0.02) = 0.000% QG2 ILE 100 - QD2 LEU 43 11.17 +/- 0.80 0.003% * 0.1103% (0.15 0.02 0.02) = 0.000% QD1 LEU 90 - QD2 LEU 43 15.24 +/- 1.19 0.001% * 0.0985% (0.13 0.02 0.02) = 0.000% QD1 LEU 90 - QD2 LEU 74 16.90 +/- 1.05 0.000% * 0.0992% (0.13 0.02 0.02) = 0.000% QG2 VAL 125 - QD2 LEU 74 41.72 +/-11.78 0.000% * 0.3723% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD2 LEU 74 38.31 +/- 8.77 0.000% * 0.2704% (0.36 0.02 0.02) = 0.000% QG2 VAL 125 - QD2 LEU 43 41.32 +/-10.82 0.000% * 0.3694% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD2 LEU 43 38.10 +/- 7.73 0.000% * 0.2682% (0.36 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.60 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 = 0.942, support = 4.86, residual support = 195.2: * O T QD2 LEU 43 - HG LEU 43 2.11 +/- 0.02 99.707% * 99.8548% (0.94 4.86 195.23) = 100.000% kept T QD2 LEU 74 - HG LEU 43 6.14 +/- 1.08 0.293% * 0.1452% (0.33 0.02 0.02) = 0.000% Distance limit 3.80 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) 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 = 195.2: * O T QD1 LEU 43 - HG LEU 43 2.10 +/- 0.02 100.000% *100.0000% (0.98 5.27 195.23) = 100.000% kept Distance limit 4.81 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 = 0.0562, support = 0.0199, residual support = 0.0199: HN LYS+ 20 - QD1 LEU 17 4.36 +/- 0.28 99.423% * 2.2010% (0.06 0.02 0.02) = 99.472% kept HN LYS+ 20 - QD1 LEU 90 13.96 +/- 1.25 0.117% * 3.6731% (0.09 0.02 0.02) = 0.196% HN VAL 80 - QD1 LEU 17 11.91 +/- 0.27 0.251% * 1.4526% (0.04 0.02 0.02) = 0.166% HN THR 39 - QD1 LEU 17 13.18 +/- 0.18 0.137% * 1.5424% (0.04 0.02 0.02) = 0.096% HN VAL 80 - QD1 LEU 90 18.70 +/- 1.24 0.019% * 2.4242% (0.06 0.02 0.02) = 0.021% HN VAL 73 - QD1 LEU 17 16.36 +/- 0.24 0.037% * 1.0930% (0.03 0.02 0.02) = 0.018% HN THR 39 - QD1 LEU 90 20.93 +/- 1.33 0.010% * 2.5741% (0.07 0.02 0.02) = 0.011% HN VAL 73 - HG3 LYS+ 117 47.77 +/-12.22 0.002% * 14.4623% (0.37 0.02 0.02) = 0.011% HN VAL 73 - QD1 LEU 90 24.73 +/- 1.05 0.003% * 1.8240% (0.05 0.02 0.02) = 0.003% HN LYS+ 20 - HG3 LYS+ 117 47.02 +/-10.11 0.000% * 29.1235% (0.75 0.02 0.02) = 0.003% HN THR 39 - HG3 LYS+ 117 46.64 +/- 9.17 0.000% * 20.4093% (0.52 0.02 0.02) = 0.002% HN VAL 80 - HG3 LYS+ 117 48.83 +/- 9.92 0.000% * 19.2207% (0.49 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 8 structures by 0.07 A, eliminated. Peak unassigned. Peak 2694 (7.84, 1.40, 25.25 ppm): 3 chemical-shift based assignments, quality = 0.0683, support = 0.0186, residual support = 0.0186: HN LYS+ 63 - HG3 LYS+ 113 28.71 +/- 4.28 85.398% * 54.9068% (0.07 0.02 0.02) = 93.064% kept HN THR 38 - HG3 LYS+ 113 41.54 +/- 5.28 10.075% * 26.1968% (0.03 0.02 0.02) = 5.238% HD22 ASN 89 - HG3 LYS+ 113 49.91 +/- 6.43 4.527% * 18.8964% (0.03 0.02 0.02) = 1.698% Reference assignment not found: HN LYS+ 55 - HG3 LYS+ 55 Distance limit 5.07 A violated in 20 structures by 23.64 A, eliminated. Peak unassigned. Peak 2695 (4.04, 0.90, 25.23 ppm): Eliminated by volume filter. No tentative assignment possible. 18 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 SER 85 - QD1 LEU 90 8.75 +/- 1.05 27.707% * 4.7945% (0.14 0.02 0.02) = 45.266% T HB3 SER 85 - QD1 LEU 17 8.78 +/- 0.72 24.457% * 3.2384% (0.10 0.02 0.02) = 26.988% T HA VAL 13 - QD1 LEU 90 9.85 +/- 3.13 27.529% * 1.9493% (0.06 0.02 0.02) = 18.286% HA VAL 13 - QD1 LEU 17 10.23 +/- 0.55 9.330% * 1.3166% (0.04 0.02 0.02) = 4.186% T HB THR 38 - QD1 LEU 17 11.37 +/- 0.34 4.671% * 1.5728% (0.05 0.02 0.02) = 2.503% T HB3 SER 49 - QD1 LEU 17 12.18 +/- 0.27 3.149% * 0.9298% (0.03 0.02 0.02) = 0.998% T HB2 SER 49 - QD1 LEU 17 12.67 +/- 0.36 2.466% * 0.8748% (0.03 0.02 0.02) = 0.735% T HA VAL 125 - HG3 LYS+ 117 20.40 +/- 1.97 0.192% * 9.3247% (0.28 0.02 0.02) = 0.611% HB THR 38 - QD1 LEU 90 18.02 +/- 1.40 0.326% * 2.3286% (0.07 0.02 0.02) = 0.259% T HB2 SER 49 - HG3 LYS+ 117 37.35 +/- 7.40 0.015% * 7.5333% (0.22 0.02 0.02) = 0.038% T HB3 SER 49 - HG3 LYS+ 117 37.55 +/- 7.55 0.014% * 8.0075% (0.24 0.02 0.02) = 0.037% HB3 SER 49 - QD1 LEU 90 23.31 +/- 1.72 0.070% * 1.3766% (0.04 0.02 0.02) = 0.033% HB2 SER 49 - QD1 LEU 90 23.92 +/- 1.75 0.058% * 1.2951% (0.04 0.02 0.02) = 0.026% HA VAL 13 - HG3 LYS+ 117 51.42 +/-11.70 0.003% * 11.3387% (0.34 0.02 0.02) = 0.013% T HB THR 38 - HG3 LYS+ 117 47.74 +/- 9.08 0.002% * 13.5448% (0.40 0.02 0.02) = 0.009% T HB3 SER 85 - HG3 LYS+ 117 53.64 +/- 9.87 0.001% * 27.8887% (0.83 0.02 0.02) = 0.008% T HA VAL 125 - QD1 LEU 17 49.49 +/-12.53 0.010% * 1.0828% (0.03 0.02 0.02) = 0.004% HA VAL 125 - QD1 LEU 90 58.89 +/-13.73 0.001% * 1.6031% (0.05 0.02 0.02) = 0.001% Peak unassigned. Peak 2698 (2.27, 0.90, 25.33 ppm): 36 chemical-shift based assignments, quality = 0.739, support = 1.0, residual support = 4.32: O HB3 LYS+ 117 - HG3 LYS+ 117 2.85 +/- 0.17 78.222% * 85.7242% (0.74 1.00 4.32) = 99.992% kept HG3 GLN 16 - QD1 LEU 17 4.06 +/- 0.86 19.535% * 0.0230% (0.01 0.02 27.42) = 0.007% HG3 GLU- 10 - QD1 LEU 17 6.52 +/- 0.81 0.889% * 0.0260% (0.01 0.02 6.68) = 0.000% HB3 ASN 15 - QD1 LEU 17 6.78 +/- 0.71 0.520% * 0.0406% (0.02 0.02 0.02) = 0.000% T HG2 PRO 112 - HG3 LYS+ 117 16.38 +/- 2.60 0.011% * 1.6822% (0.73 0.02 0.02) = 0.000% HB3 ASN 15 - QD1 LEU 90 9.85 +/- 2.96 0.288% * 0.0562% (0.02 0.02 0.02) = 0.000% HG3 GLU- 10 - QD1 LEU 90 12.36 +/- 4.33 0.305% * 0.0361% (0.02 0.02 0.02) = 0.000% T HB VAL 80 - QD1 LEU 17 9.34 +/- 0.36 0.067% * 0.1314% (0.06 0.02 0.02) = 0.000% HG3 GLU- 54 - QD1 LEU 17 9.82 +/- 0.89 0.057% * 0.1098% (0.05 0.02 0.02) = 0.000% T HB3 PRO 112 - HG3 LYS+ 117 16.49 +/- 1.96 0.004% * 1.6049% (0.69 0.02 0.02) = 0.000% HG3 GLN 16 - QD1 LEU 90 10.78 +/- 2.28 0.080% * 0.0319% (0.01 0.02 0.02) = 0.000% HG3 GLU- 107 - HG3 LYS+ 117 28.89 +/- 6.51 0.001% * 1.3220% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 44 - QD1 LEU 17 13.29 +/- 0.47 0.008% * 0.0691% (0.03 0.02 0.02) = 0.000% HB VAL 80 - QD1 LEU 90 16.58 +/- 1.20 0.002% * 0.1822% (0.08 0.02 0.02) = 0.000% HG3 GLU- 75 - QD1 LEU 17 16.36 +/- 0.59 0.002% * 0.1303% (0.06 0.02 0.02) = 0.000% HG3 GLU- 54 - HG3 LYS+ 117 38.88 +/- 9.84 0.000% * 1.4448% (0.62 0.02 0.02) = 0.000% HB3 GLU- 45 - QD1 LEU 17 13.93 +/- 0.46 0.006% * 0.0178% (0.01 0.02 0.02) = 0.000% HG3 GLU- 54 - QD1 LEU 90 20.94 +/- 2.07 0.001% * 0.1522% (0.07 0.02 0.02) = 0.000% HG3 GLU- 75 - HG3 LYS+ 117 44.98 +/-10.31 0.000% * 1.7145% (0.74 0.02 0.02) = 0.000% HG3 GLU- 75 - QD1 LEU 90 25.71 +/- 1.58 0.000% * 0.1806% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 LYS+ 117 40.70 +/- 8.87 0.000% * 0.9101% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 44 - QD1 LEU 90 24.48 +/- 1.52 0.000% * 0.0959% (0.04 0.02 0.02) = 0.000% HG3 GLU- 107 - QD1 LEU 17 26.36 +/- 2.90 0.000% * 0.1004% (0.04 0.02 0.02) = 0.000% T HB VAL 80 - HG3 LYS+ 117 48.02 +/- 9.65 0.000% * 1.7298% (0.75 0.02 0.02) = 0.000% HB3 ASN 15 - HG3 LYS+ 117 49.07 +/-11.63 0.000% * 0.5339% (0.23 0.02 0.02) = 0.000% T HB3 PRO 112 - QD1 LEU 17 31.02 +/- 4.92 0.000% * 0.1219% (0.05 0.02 0.02) = 0.000% T HG2 PRO 112 - QD1 LEU 17 30.76 +/- 4.45 0.000% * 0.1278% (0.06 0.02 0.02) = 0.000% HG3 GLN 16 - HG3 LYS+ 117 47.84 +/-10.35 0.000% * 0.3029% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD1 LEU 17 37.73 +/- 7.93 0.000% * 0.1303% (0.06 0.02 0.02) = 0.000% HB3 GLU- 45 - QD1 LEU 90 24.43 +/- 1.61 0.000% * 0.0247% (0.01 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 LYS+ 117 40.57 +/- 8.23 0.000% * 0.2341% (0.10 0.02 0.02) = 0.000% HG3 GLU- 10 - HG3 LYS+ 117 46.42 +/-10.26 0.000% * 0.3423% (0.15 0.02 0.02) = 0.000% HG3 GLU- 107 - QD1 LEU 90 38.75 +/- 3.09 0.000% * 0.1392% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 90 42.43 +/- 4.90 0.000% * 0.1772% (0.08 0.02 0.02) = 0.000% HB3 PRO 112 - QD1 LEU 90 42.73 +/- 5.32 0.000% * 0.1691% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD1 LEU 90 48.38 +/- 8.56 0.000% * 0.1806% (0.08 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.664, support = 3.97, residual support = 43.6: * O T HG3 PRO 31 - HG2 PRO 31 1.75 +/- 0.00 99.920% * 90.8374% (0.66 3.97 43.55) = 100.000% kept HB2 GLU- 10 - HG2 PRO 31 7.06 +/- 1.70 0.064% * 0.1916% (0.28 0.02 0.02) = 0.000% HB VAL 13 - HG2 PRO 31 11.58 +/- 3.17 0.009% * 0.5060% (0.73 0.02 0.02) = 0.000% T HB2 GLU- 75 - HG3 LYS+ 63 10.51 +/- 1.08 0.003% * 0.3681% (0.53 0.02 0.02) = 0.000% HG3 PRO 104 - HG3 LYS+ 63 13.80 +/- 2.21 0.002% * 0.2608% (0.38 0.02 0.02) = 0.000% HB VAL 73 - HG3 LYS+ 63 13.53 +/- 1.35 0.001% * 0.3034% (0.44 0.02 0.02) = 0.000% T HB2 PRO 35 - HG2 PRO 31 16.89 +/- 0.20 0.000% * 0.5094% (0.74 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HG2 PRO 31 16.78 +/- 0.73 0.000% * 0.4428% (0.64 0.02 0.02) = 0.000% HB3 GLU- 109 - HG3 LYS+ 63 22.30 +/- 3.40 0.000% * 0.5069% (0.73 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HG3 LYS+ 63 18.72 +/- 1.24 0.000% * 0.4648% (0.67 0.02 0.02) = 0.000% HB3 GLU- 56 - HG2 PRO 31 19.32 +/- 2.33 0.000% * 0.1916% (0.28 0.02 0.02) = 0.000% T HB2 PRO 35 - HG3 LYS+ 63 23.37 +/- 0.81 0.000% * 0.5346% (0.77 0.02 0.02) = 0.000% T HB2 PRO 86 - HG2 PRO 31 18.87 +/- 1.25 0.000% * 0.1137% (0.16 0.02 0.02) = 0.000% HG3 PRO 116 - HG3 LYS+ 63 35.22 +/- 7.51 0.000% * 0.5346% (0.77 0.02 0.02) = 0.000% HB3 GLU- 56 - HG3 LYS+ 63 21.22 +/- 1.10 0.000% * 0.2011% (0.29 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 LYS+ 63 27.01 +/- 5.07 0.000% * 0.2193% (0.32 0.02 0.02) = 0.000% T HB2 GLU- 75 - HG2 PRO 31 25.54 +/- 0.43 0.000% * 0.3507% (0.51 0.02 0.02) = 0.000% T HB2 PRO 116 - HG3 LYS+ 63 36.55 +/- 8.39 0.000% * 0.2011% (0.29 0.02 0.02) = 0.000% T HG3 PRO 31 - HG3 LYS+ 63 28.44 +/- 0.70 0.000% * 0.4805% (0.70 0.02 0.02) = 0.000% HB VAL 73 - HG2 PRO 31 27.14 +/- 0.74 0.000% * 0.2890% (0.42 0.02 0.02) = 0.000% HB2 GLU- 10 - HG3 LYS+ 63 27.32 +/- 1.46 0.000% * 0.2011% (0.29 0.02 0.02) = 0.000% HB3 GLU- 109 - HG2 PRO 31 35.36 +/- 4.61 0.000% * 0.4829% (0.70 0.02 0.02) = 0.000% HB VAL 13 - HG3 LYS+ 63 35.23 +/- 1.72 0.000% * 0.5311% (0.77 0.02 0.02) = 0.000% HG3 PRO 104 - HG2 PRO 31 32.67 +/- 1.59 0.000% * 0.2485% (0.36 0.02 0.02) = 0.000% T HB2 PRO 86 - HG3 LYS+ 63 29.23 +/- 0.72 0.000% * 0.1193% (0.17 0.02 0.02) = 0.000% HG3 PRO 116 - HG2 PRO 31 43.02 +/- 8.15 0.000% * 0.5094% (0.74 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 31 38.61 +/- 5.97 0.000% * 0.2089% (0.30 0.02 0.02) = 0.000% T HB2 PRO 116 - HG2 PRO 31 44.12 +/- 8.61 0.000% * 0.1916% (0.28 0.02 0.02) = 0.000% Distance limit 3.39 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) Peak 2702 (1.72, 0.82, 25.52 ppm): 8 chemical-shift based assignments, quality = 0.0237, support = 0.615, residual support = 2.66: O HB2 LYS+ 117 - HG2 LYS+ 117 2.65 +/- 0.24 98.783% * 1.8399% (0.04 1.00 4.32) = 61.538% kept HB2 GLN 16 - QD2 LEU 17 5.96 +/- 0.55 1.167% * 97.3346% (0.68 3.00 27.42) = 38.459% HB3 LEU 23 - QD2 LEU 17 10.12 +/- 0.41 0.037% * 0.1649% (0.17 0.02 0.02) = 0.002% HB ILE 48 - QD2 LEU 17 11.89 +/- 0.33 0.013% * 0.2481% (0.26 0.02 0.02) = 0.001% HB2 LYS+ 117 - QD2 LEU 17 38.58 +/- 7.95 0.000% * 0.1472% (0.15 0.02 0.02) = 0.000% HB3 LEU 23 - HG2 LYS+ 117 38.54 +/- 9.28 0.000% * 0.0412% (0.04 0.02 0.02) = 0.000% HB ILE 48 - HG2 LYS+ 117 36.91 +/- 7.01 0.000% * 0.0620% (0.07 0.02 0.02) = 0.000% HB2 GLN 16 - HG2 LYS+ 117 47.91 +/- 9.75 0.000% * 0.1620% (0.17 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2705 (0.73, 3.44, 66.58 ppm): 18 chemical-shift based assignments, quality = 0.582, support = 4.0, residual support = 60.7: * O QG1 VAL 40 - HA VAL 40 2.53 +/- 0.23 88.900% * 92.6560% (0.58 4.00 60.72) = 99.931% kept QG2 VAL 65 - HA VAL 62 4.54 +/- 0.36 3.418% * 0.6739% (0.85 0.02 0.49) = 0.028% HG3 LYS+ 44 - HA VAL 40 4.67 +/- 0.59 3.388% * 0.3878% (0.49 0.02 2.32) = 0.016% HG3 LYS+ 44 - HA VAL 62 5.17 +/- 0.63 1.905% * 0.5679% (0.71 0.02 0.02) = 0.013% HG LEU 74 - HA VAL 40 5.92 +/- 0.96 1.120% * 0.3372% (0.42 0.02 50.58) = 0.005% QG2 ILE 48 - HA VAL 62 6.02 +/- 0.37 0.580% * 0.4519% (0.57 0.02 13.05) = 0.003% QG1 VAL 40 - HA VAL 62 7.28 +/- 0.51 0.166% * 0.6784% (0.85 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA VAL 62 7.38 +/- 0.68 0.177% * 0.5679% (0.71 0.02 0.02) = 0.001% QG2 VAL 65 - HA VAL 40 7.66 +/- 0.49 0.147% * 0.4602% (0.58 0.02 0.02) = 0.001% QG2 ILE 101 - HA VAL 62 8.26 +/- 0.42 0.083% * 0.3561% (0.45 0.02 0.02) = 0.000% QD1 ILE 68 - HA VAL 62 10.29 +/- 0.77 0.027% * 0.6799% (0.86 0.02 0.02) = 0.000% QD1 ILE 68 - HA VAL 40 10.18 +/- 0.81 0.032% * 0.4643% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA VAL 40 10.43 +/- 0.80 0.023% * 0.3878% (0.49 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 62 11.95 +/- 0.46 0.009% * 0.4937% (0.62 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 40 11.55 +/- 0.22 0.011% * 0.3086% (0.39 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 40 11.50 +/- 0.27 0.011% * 0.1158% (0.15 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 40 13.85 +/- 0.22 0.004% * 0.2432% (0.31 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 62 15.52 +/- 0.43 0.002% * 0.1695% (0.21 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.494, support = 0.38, residual support = 32.7: QG1 VAL 62 - HG3 LYS+ 63 3.18 +/- 0.77 94.498% * 45.9880% (0.50 0.38 32.82) = 99.660% kept QG1 VAL 65 - HG3 LYS+ 63 6.57 +/- 0.74 4.074% * 2.4144% (0.50 0.02 0.02) = 0.226% QG2 ILE 48 - HG3 LYS+ 63 8.92 +/- 0.71 0.532% * 3.7260% (0.77 0.02 0.02) = 0.045% QG2 ILE 101 - HG3 LYS+ 63 9.67 +/- 0.94 0.447% * 3.1392% (0.64 0.02 0.02) = 0.032% QD1 ILE 19 - HG2 PRO 31 10.04 +/- 0.84 0.210% * 3.6883% (0.76 0.02 0.02) = 0.018% * QG2 VAL 94 - HG2 PRO 31 11.22 +/- 0.47 0.090% * 3.7212% (0.76 0.02 0.02) = 0.008% HG12 ILE 19 - HG2 PRO 31 11.73 +/- 1.26 0.071% * 3.7130% (0.76 0.02 0.02) = 0.006% QG2 ILE 68 - HG3 LYS+ 63 14.04 +/- 0.68 0.026% * 3.7322% (0.77 0.02 0.02) = 0.002% QG2 ILE 48 - HG2 PRO 31 16.22 +/- 0.33 0.010% * 3.7150% (0.76 0.02 0.02) = 0.001% QG2 THR 96 - HG2 PRO 31 14.84 +/- 0.47 0.016% * 1.6683% (0.34 0.02 0.02) = 0.001% QD1 ILE 19 - HG3 LYS+ 63 17.91 +/- 0.74 0.005% * 3.6992% (0.76 0.02 0.02) = 0.000% QG1 VAL 65 - HG2 PRO 31 17.32 +/- 0.29 0.007% * 2.4073% (0.49 0.02 0.02) = 0.000% QG2 ILE 68 - HG2 PRO 31 20.80 +/- 0.29 0.002% * 3.7212% (0.76 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 63 21.15 +/- 0.87 0.002% * 3.7239% (0.76 0.02 0.02) = 0.000% QG2 ILE 101 - HG2 PRO 31 20.42 +/- 0.34 0.002% * 3.1300% (0.64 0.02 0.02) = 0.000% QG2 VAL 94 - HG3 LYS+ 63 21.61 +/- 0.88 0.002% * 3.7322% (0.77 0.02 0.02) = 0.000% QG2 THR 96 - HG3 LYS+ 63 19.12 +/- 0.61 0.004% * 1.6733% (0.34 0.02 0.02) = 0.000% QG1 VAL 62 - HG2 PRO 31 20.85 +/- 0.81 0.002% * 2.4073% (0.49 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 2708 (8.96, 1.03, 24.99 ppm): 6 chemical-shift based assignments, quality = 0.272, support = 4.28, residual support = 9.46: * HN PHE 21 - HG3 LYS+ 20 3.33 +/- 0.45 71.665% * 94.3735% (0.27 4.30 9.51) = 99.450% kept HN LEU 17 - HG3 LYS+ 20 4.60 +/- 0.67 19.218% * 1.3679% (0.85 0.02 0.02) = 0.387% HN MET 97 - HG3 LYS+ 20 5.30 +/- 0.31 4.432% * 1.5457% (0.97 0.02 6.06) = 0.101% HN ILE 19 - HG3 LYS+ 20 6.71 +/- 0.54 1.524% * 1.4142% (0.88 0.02 28.72) = 0.032% HN ARG+ 22 - HG3 LYS+ 20 5.95 +/- 0.75 2.191% * 0.7070% (0.44 0.02 0.02) = 0.023% HN THR 96 - HG3 LYS+ 20 7.04 +/- 0.34 0.970% * 0.5918% (0.37 0.02 2.69) = 0.008% Distance limit 5.16 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 = 0.961, support = 4.63, residual support = 53.4: * HN LYS+ 60 - HG3 LYS+ 60 2.92 +/- 0.94 99.951% * 98.4941% (0.96 4.63 53.40) = 100.000% kept HN ASN 57 - HG3 LYS+ 60 11.95 +/- 0.84 0.044% * 0.3281% (0.74 0.02 0.02) = 0.000% HN ASN 57 - HG3 LYS+ 113 24.98 +/- 4.80 0.002% * 0.2347% (0.53 0.02 0.02) = 0.000% HN LYS+ 32 - HG3 LYS+ 60 23.14 +/- 0.37 0.001% * 0.3724% (0.84 0.02 0.02) = 0.000% HN LYS+ 60 - HG3 LYS+ 113 25.57 +/- 3.40 0.001% * 0.3044% (0.69 0.02 0.02) = 0.000% HN LYS+ 32 - HG3 LYS+ 113 39.35 +/- 4.98 0.000% * 0.2664% (0.60 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 2711 (8.32, 1.46, 24.97 ppm): 12 chemical-shift based assignments, quality = 0.441, support = 0.632, residual support = 0.632: HN GLY 114 - HG3 LYS+ 113 3.82 +/- 0.82 99.497% * 73.5976% (0.44 0.63 0.63) = 99.985% kept HN GLU- 50 - HG3 LYS+ 60 11.49 +/- 0.26 0.246% * 3.0453% (0.58 0.02 0.02) = 0.010% HN VAL 99 - HG3 LYS+ 60 15.72 +/- 0.70 0.040% * 4.1937% (0.79 0.02 0.02) = 0.002% HN GLU- 109 - HG3 LYS+ 113 13.13 +/- 1.42 0.166% * 0.3664% (0.07 0.02 0.02) = 0.001% HN ASN 76 - HG3 LYS+ 60 18.72 +/- 0.67 0.012% * 5.0208% (0.95 0.02 0.02) = 0.001% HN GLU- 109 - HG3 LYS+ 60 17.09 +/- 3.47 0.035% * 0.7747% (0.15 0.02 0.02) = 0.000% HN GLY 114 - HG3 LYS+ 60 26.46 +/- 4.31 0.003% * 4.9214% (0.93 0.02 0.02) = 0.000% HN GLU- 50 - HG3 LYS+ 113 29.89 +/- 4.04 0.001% * 1.4401% (0.27 0.02 0.02) = 0.000% HN VAL 99 - HG3 LYS+ 113 33.40 +/- 5.65 0.000% * 1.9832% (0.38 0.02 0.02) = 0.000% HN ASN 76 - HG3 LYS+ 113 39.63 +/- 7.39 0.000% * 2.3744% (0.45 0.02 0.02) = 0.000% HN ALA 91 - HG3 LYS+ 60 33.86 +/- 1.03 0.000% * 1.5497% (0.29 0.02 0.02) = 0.000% HN ALA 91 - HG3 LYS+ 113 49.75 +/- 6.12 0.000% * 0.7328% (0.14 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 1 structures by 0.01 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2712 (4.79, 0.90, 24.99 ppm): 16 chemical-shift based assignments, quality = 0.0453, support = 0.96, residual support = 5.24: HB THR 39 - QG2 VAL 40 3.89 +/- 0.17 74.376% * 28.6254% (0.07 1.45 7.94) = 66.018% kept HA GLU- 18 - QD1 LEU 17 4.90 +/- 0.13 18.867% * 57.7132% (0.05 4.09 36.81) = 33.764% HA ASN 15 - QD1 LEU 17 6.57 +/- 0.43 3.931% * 1.2786% (0.22 0.02 0.02) = 0.156% HA ASN 15 - QD1 LEU 90 9.65 +/- 2.33 1.539% * 0.9229% (0.16 0.02 0.02) = 0.044% HA LEU 23 - QD1 LEU 17 9.45 +/- 0.16 0.367% * 0.8071% (0.14 0.02 0.02) = 0.009% HA GLU- 18 - QD1 LEU 90 9.34 +/- 1.32 0.732% * 0.2037% (0.04 0.02 0.02) = 0.005% HA LEU 23 - QG2 VAL 40 12.87 +/- 0.29 0.058% * 1.2733% (0.22 0.02 0.02) = 0.002% HA GLU- 18 - QG2 VAL 40 11.99 +/- 0.38 0.089% * 0.4451% (0.08 0.02 0.02) = 0.001% HA ASN 15 - QG2 VAL 40 18.50 +/- 0.93 0.007% * 2.0170% (0.35 0.02 0.02) = 0.000% HB THR 39 - QD1 LEU 17 14.60 +/- 0.23 0.027% * 0.2497% (0.04 0.02 0.02) = 0.000% HA LEU 23 - QD1 LEU 90 21.76 +/- 1.60 0.003% * 0.5826% (0.10 0.02 0.02) = 0.000% HA LEU 23 - HG3 LYS+ 117 39.63 +/- 9.67 0.000% * 1.7580% (0.31 0.02 0.02) = 0.000% HB THR 39 - QD1 LEU 90 22.12 +/- 1.28 0.002% * 0.1802% (0.03 0.02 0.02) = 0.000% HA ASN 15 - HG3 LYS+ 117 49.25 +/-10.61 0.000% * 2.7848% (0.49 0.02 0.02) = 0.000% HB THR 39 - HG3 LYS+ 117 47.70 +/- 9.86 0.000% * 0.5438% (0.09 0.02 0.02) = 0.000% HA GLU- 18 - HG3 LYS+ 117 50.33 +/- 9.95 0.000% * 0.6145% (0.11 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2713 (4.52, 1.41, 25.08 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ALA 103 - HG3 LYS+ 113 26.76 +/- 4.38 39.046% * 26.1960% (0.43 0.02 0.02) = 43.828% HA LYS+ 55 - HG3 LYS+ 113 26.70 +/- 4.87 44.781% * 20.7905% (0.34 0.02 0.02) = 39.893% HB THR 46 - HG3 LYS+ 113 33.85 +/- 4.12 10.193% * 30.7413% (0.51 0.02 0.02) = 13.426% HB THR 79 - HG3 LYS+ 113 43.57 +/- 6.47 2.967% * 11.6924% (0.19 0.02 0.02) = 1.486% HA LEU 17 - HG3 LYS+ 113 40.72 +/- 5.28 3.013% * 10.5797% (0.17 0.02 0.02) = 1.366% Peak unassigned. Peak 2714 (4.50, 1.28, 25.06 ppm): 14 chemical-shift based assignments, quality = 0.165, support = 1.21, residual support = 6.38: HB THR 79 - HG2 LYS+ 81 2.83 +/- 0.96 74.330% * 41.8182% (0.24 1.74 9.13) = 69.923% kept * O HA LYS+ 32 - HG2 LYS+ 32 3.51 +/- 0.06 25.542% * 52.3457% (0.14 3.62 32.77) = 30.076% HB THR 46 - HG2 LYS+ 32 9.52 +/- 0.40 0.069% * 0.6064% (0.30 0.02 0.02) = 0.001% HA SER 77 - HG2 LYS+ 81 9.59 +/- 1.16 0.044% * 0.3864% (0.19 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 32 15.87 +/- 0.74 0.003% * 0.8653% (0.43 0.02 0.02) = 0.000% HB THR 79 - HG2 LYS+ 32 16.73 +/- 0.53 0.002% * 0.9353% (0.46 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 81 14.45 +/- 0.70 0.005% * 0.3122% (0.15 0.02 0.02) = 0.000% HA LYS+ 32 - HG2 LYS+ 81 16.18 +/- 1.00 0.004% * 0.1489% (0.07 0.02 0.02) = 0.000% HA SER 77 - HG2 LYS+ 32 21.95 +/- 0.45 0.000% * 0.7506% (0.37 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 81 27.59 +/- 1.33 0.000% * 0.4454% (0.22 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 32 53.95 +/-12.40 0.000% * 0.7506% (0.37 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 81 61.56 +/-14.89 0.000% * 0.3864% (0.19 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 32 61.36 +/-13.92 0.000% * 0.1642% (0.08 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 81 68.49 +/-17.07 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.17 A violated in 1 structures by 0.03 A, kept. Peak 2715 (4.38, 1.45, 25.03 ppm): 26 chemical-shift based assignments, quality = 0.893, support = 3.96, residual support = 53.3: * O HA LYS+ 60 - HG3 LYS+ 60 3.55 +/- 0.08 64.065% * 92.9019% (0.89 3.97 53.40) = 99.815% kept HB THR 61 - HG3 LYS+ 60 4.30 +/- 0.92 30.207% * 0.3484% (0.67 0.02 21.26) = 0.177% HA PRO 112 - HG3 LYS+ 113 5.67 +/- 0.63 5.051% * 0.0809% (0.15 0.02 3.53) = 0.007% HA PRO 104 - HG3 LYS+ 60 9.82 +/- 1.47 0.249% * 0.1904% (0.36 0.02 0.02) = 0.001% HA ASN 57 - HG3 LYS+ 60 10.42 +/- 0.96 0.128% * 0.2669% (0.51 0.02 0.02) = 0.001% HA PRO 116 - HG3 LYS+ 113 10.12 +/- 1.55 0.261% * 0.0636% (0.12 0.02 0.02) = 0.000% HA TRP 51 - HG3 LYS+ 60 13.24 +/- 0.55 0.026% * 0.4549% (0.87 0.02 0.02) = 0.000% HA SER 27 - HG3 LYS+ 60 20.85 +/- 0.83 0.002% * 0.5028% (0.96 0.02 0.02) = 0.000% HA2 GLY 26 - HG3 LYS+ 60 19.68 +/- 2.15 0.003% * 0.2872% (0.55 0.02 0.02) = 0.000% T HA ALA 37 - HG3 LYS+ 60 23.63 +/- 0.43 0.001% * 0.4972% (0.95 0.02 0.02) = 0.000% HA LYS+ 60 - HG3 LYS+ 113 24.58 +/- 3.86 0.001% * 0.3353% (0.64 0.02 0.02) = 0.000% HA ASN 57 - HG3 LYS+ 113 24.09 +/- 4.38 0.001% * 0.1911% (0.37 0.02 0.02) = 0.000% HA PRO 112 - HG3 LYS+ 60 23.34 +/- 4.41 0.002% * 0.1129% (0.22 0.02 0.02) = 0.000% HA PRO 104 - HG3 LYS+ 113 23.78 +/- 3.59 0.001% * 0.1363% (0.26 0.02 0.02) = 0.000% HA THR 95 - HG3 LYS+ 60 24.66 +/- 0.58 0.001% * 0.2469% (0.47 0.02 0.02) = 0.000% HB THR 61 - HG3 LYS+ 113 27.76 +/- 4.51 0.000% * 0.2495% (0.48 0.02 0.02) = 0.000% HA TRP 51 - HG3 LYS+ 113 29.56 +/- 4.22 0.000% * 0.3257% (0.62 0.02 0.02) = 0.000% HA SER 27 - HG3 LYS+ 113 34.09 +/- 5.73 0.000% * 0.3600% (0.69 0.02 0.02) = 0.000% HA2 GLY 26 - HG3 LYS+ 113 33.09 +/- 6.20 0.000% * 0.2056% (0.39 0.02 0.02) = 0.000% HA SER 88 - HG3 LYS+ 60 32.63 +/- 1.60 0.000% * 0.4549% (0.87 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 60 35.55 +/- 0.53 0.000% * 0.4895% (0.94 0.02 0.02) = 0.000% HA PRO 116 - HG3 LYS+ 60 31.60 +/- 6.38 0.000% * 0.0888% (0.17 0.02 0.02) = 0.000% HA THR 95 - HG3 LYS+ 113 42.67 +/- 6.80 0.000% * 0.1768% (0.34 0.02 0.02) = 0.000% T HA ALA 37 - HG3 LYS+ 113 43.57 +/- 5.57 0.000% * 0.3560% (0.68 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 113 51.69 +/- 6.73 0.000% * 0.3505% (0.67 0.02 0.02) = 0.000% HA SER 88 - HG3 LYS+ 113 49.41 +/- 6.25 0.000% * 0.3257% (0.62 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2716 (4.36, 1.33, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.0785, support = 0.0196, residual support = 0.0196: HA ALA 37 - HG3 LYS+ 81 7.27 +/- 0.82 96.668% * 11.4608% (0.08 0.02 0.02) = 98.113% kept T HA SER 88 - HG3 LYS+ 81 15.11 +/- 1.50 2.215% * 4.5068% (0.03 0.02 0.02) = 0.884% HA ALA 91 - HG3 LYS+ 81 18.15 +/- 1.42 0.653% * 6.2480% (0.04 0.02 0.02) = 0.361% HB THR 61 - HG3 LYS+ 81 22.35 +/- 1.44 0.122% * 18.6868% (0.13 0.02 0.02) = 0.201% HA TRP 51 - HG3 LYS+ 81 21.91 +/- 0.71 0.142% * 14.6996% (0.10 0.02 0.02) = 0.185% HA2 GLY 26 - HG3 LYS+ 81 25.65 +/- 0.86 0.061% * 19.8424% (0.14 0.02 0.02) = 0.107% T HA SER 27 - HG3 LYS+ 81 24.44 +/- 0.54 0.080% * 10.6504% (0.07 0.02 0.02) = 0.075% HA LYS+ 60 - HG3 LYS+ 81 25.24 +/- 1.05 0.059% * 13.9052% (0.10 0.02 0.02) = 0.073% Distance limit 4.54 A violated in 20 structures by 2.73 A, eliminated. Peak unassigned. Peak 2717 (4.30, 0.91, 25.09 ppm): 39 chemical-shift based assignments, quality = 0.345, support = 2.88, residual support = 38.9: HA ILE 29 - QD1 LEU 17 3.98 +/- 0.04 86.170% * 83.4719% (0.35 2.88 38.94) = 99.931% kept HB3 CYS 121 - HG3 LYS+ 117 9.60 +/- 2.02 1.320% * 1.0224% (0.61 0.02 0.02) = 0.019% HA VAL 94 - QD1 LEU 17 6.75 +/- 0.38 3.877% * 0.2463% (0.15 0.02 0.02) = 0.013% HA CYS 121 - HG3 LYS+ 117 9.10 +/- 0.57 0.654% * 1.1998% (0.72 0.02 0.02) = 0.011% HA ASP- 36 - QG2 VAL 40 7.38 +/- 0.23 2.170% * 0.2697% (0.16 0.02 0.02) = 0.008% HA ARG+ 84 - QD1 LEU 17 7.74 +/- 0.56 1.787% * 0.2219% (0.13 0.02 0.36) = 0.006% HA PRO 52 - QD1 LEU 17 7.92 +/- 0.52 1.494% * 0.2219% (0.13 0.02 0.02) = 0.005% HA ALA 93 - QD1 LEU 17 10.15 +/- 0.37 0.322% * 0.4199% (0.25 0.02 0.02) = 0.002% HA LEU 90 - QD1 LEU 17 10.76 +/- 0.75 0.241% * 0.4519% (0.27 0.02 0.02) = 0.002% HA VAL 122 - HG3 LYS+ 117 11.94 +/- 0.99 0.137% * 0.6512% (0.39 0.02 0.02) = 0.001% HA SER 85 - QD1 LEU 17 10.14 +/- 0.67 0.343% * 0.2219% (0.13 0.02 0.02) = 0.001% HA ARG+ 84 - QG2 VAL 40 8.58 +/- 0.32 0.891% * 0.0752% (0.04 0.02 0.02) = 0.001% HA ASP- 36 - QD1 LEU 17 12.97 +/- 0.20 0.073% * 0.7963% (0.47 0.02 0.02) = 0.001% HA ILE 29 - QG2 VAL 40 13.26 +/- 0.39 0.064% * 0.1963% (0.12 0.02 0.02) = 0.000% HA VAL 94 - QG2 VAL 40 11.62 +/- 0.46 0.145% * 0.0834% (0.05 0.02 0.02) = 0.000% HA SER 85 - QG2 VAL 40 11.44 +/- 0.27 0.155% * 0.0752% (0.04 0.02 0.02) = 0.000% HA ALA 93 - QG2 VAL 40 13.81 +/- 0.46 0.051% * 0.1422% (0.08 0.02 0.02) = 0.000% HA GLU- 56 - QD1 LEU 17 13.88 +/- 1.47 0.058% * 0.1080% (0.06 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 117 30.39 +/- 6.41 0.003% * 1.1605% (0.69 0.02 0.02) = 0.000% HA LEU 90 - QG2 VAL 40 17.66 +/- 0.74 0.012% * 0.1531% (0.09 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 40 16.29 +/- 0.39 0.019% * 0.0752% (0.04 0.02 0.02) = 0.000% HA THR 106 - QD1 LEU 17 24.79 +/- 1.55 0.002% * 0.6923% (0.41 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 40 22.74 +/- 1.26 0.003% * 0.2345% (0.14 0.02 0.02) = 0.000% HA GLU- 56 - HG3 LYS+ 117 33.55 +/- 8.35 0.002% * 0.1811% (0.11 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 40 19.18 +/- 1.16 0.007% * 0.0366% (0.02 0.02 0.02) = 0.000% HA ILE 29 - HG3 LYS+ 117 41.63 +/- 9.15 0.000% * 0.9715% (0.58 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 117 38.43 +/- 8.95 0.001% * 0.3720% (0.22 0.02 0.02) = 0.000% HA CYS 121 - QD1 LEU 17 42.66 +/- 9.61 0.000% * 0.7158% (0.43 0.02 0.02) = 0.000% HB3 CYS 121 - QD1 LEU 17 42.68 +/- 9.46 0.000% * 0.6099% (0.36 0.02 0.02) = 0.000% HA VAL 122 - QD1 LEU 17 44.02 +/-10.85 0.000% * 0.3885% (0.23 0.02 0.02) = 0.000% HA CYS 121 - QG2 VAL 40 44.11 +/-10.26 0.000% * 0.2424% (0.14 0.02 0.02) = 0.000% HA ASP- 36 - HG3 LYS+ 117 51.56 +/- 9.70 0.000% * 1.3349% (0.80 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 VAL 40 44.20 +/-10.25 0.000% * 0.2066% (0.12 0.02 0.02) = 0.000% HA VAL 122 - QG2 VAL 40 45.37 +/-11.59 0.000% * 0.1316% (0.08 0.02 0.02) = 0.000% HA ALA 93 - HG3 LYS+ 117 55.13 +/-11.20 0.000% * 0.7039% (0.42 0.02 0.02) = 0.000% HA VAL 94 - HG3 LYS+ 117 51.84 +/-10.59 0.000% * 0.4129% (0.25 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 117 56.41 +/-10.35 0.000% * 0.7574% (0.45 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 117 50.87 +/-10.07 0.000% * 0.3720% (0.22 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 117 54.43 +/-10.32 0.000% * 0.3720% (0.22 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2718 (4.27, 1.43, 25.01 ppm): 42 chemical-shift based assignments, quality = 0.254, support = 0.0106, residual support = 2.91: HA GLU- 64 - HG3 LYS+ 60 5.78 +/- 0.60 32.080% * 2.5679% (0.48 0.02 5.51) = 52.896% kept HA PRO 59 - HG3 LYS+ 60 5.15 +/- 1.07 64.863% * 1.0651% (0.20 0.02 6.94) = 44.362% HA GLU- 107 - HG3 LYS+ 60 14.62 +/- 3.53 0.618% * 1.9800% (0.37 0.02 0.02) = 0.785% HA THR 106 - HG3 LYS+ 60 12.88 +/- 2.58 0.716% * 0.7203% (0.13 0.02 0.02) = 0.331% HA GLU- 56 - HG3 LYS+ 60 14.11 +/- 0.93 0.169% * 2.5679% (0.48 0.02 0.02) = 0.279% HA GLU- 107 - HG3 LYS+ 113 17.98 +/- 2.48 0.078% * 4.0639% (0.76 0.02 0.02) = 0.203% HA ASN 119 - HG3 LYS+ 113 17.64 +/- 1.94 0.073% * 4.0639% (0.76 0.02 0.02) = 0.190% HB3 SER 49 - HG3 LYS+ 60 12.49 +/- 0.55 0.436% * 0.5768% (0.11 0.02 0.02) = 0.162% HA LYS+ 108 - HG3 LYS+ 60 16.04 +/- 3.64 0.409% * 0.5127% (0.10 0.02 0.02) = 0.135% HA LYS+ 108 - HG3 LYS+ 113 15.08 +/- 1.82 0.188% * 1.0523% (0.20 0.02 0.02) = 0.127% HA GLU- 75 - HG3 LYS+ 60 16.93 +/- 0.54 0.066% * 2.5395% (0.48 0.02 0.02) = 0.108% HA PRO 52 - HG3 LYS+ 60 17.23 +/- 0.63 0.055% * 2.2473% (0.42 0.02 0.02) = 0.080% HA GLU- 56 - HG3 LYS+ 113 25.38 +/- 5.33 0.023% * 5.2705% (0.99 0.02 0.02) = 0.079% HA THR 106 - HG3 LYS+ 113 20.38 +/- 2.67 0.043% * 1.4785% (0.28 0.02 0.02) = 0.040% HA ASN 76 - HG3 LYS+ 60 19.17 +/- 0.81 0.032% * 1.8813% (0.35 0.02 0.02) = 0.039% HA VAL 122 - HG3 LYS+ 113 24.02 +/- 2.99 0.013% * 3.4400% (0.64 0.02 0.02) = 0.029% HB3 CYS 121 - HG3 LYS+ 113 22.19 +/- 2.80 0.022% * 1.9958% (0.37 0.02 0.02) = 0.028% HA GLU- 64 - HG3 LYS+ 113 27.69 +/- 4.10 0.007% * 5.2705% (0.99 0.02 0.02) = 0.025% HA CYS 121 - HG3 LYS+ 113 21.69 +/- 2.27 0.019% * 1.3260% (0.25 0.02 0.02) = 0.016% HA PRO 59 - HG3 LYS+ 113 25.39 +/- 3.32 0.009% * 2.1861% (0.41 0.02 0.02) = 0.012% HA GLU- 54 - HG3 LYS+ 60 19.02 +/- 1.18 0.031% * 0.5127% (0.10 0.02 0.02) = 0.010% HA PRO 52 - HG3 LYS+ 113 30.78 +/- 5.05 0.003% * 4.6126% (0.86 0.02 0.02) = 0.010% HA ARG+ 84 - HG3 LYS+ 60 24.65 +/- 0.64 0.007% * 2.2473% (0.42 0.02 0.02) = 0.010% HA ASN 76 - HG3 LYS+ 113 40.00 +/- 7.72 0.003% * 3.8614% (0.72 0.02 0.02) = 0.008% HA GLU- 54 - HG3 LYS+ 113 29.24 +/- 5.85 0.009% * 1.0523% (0.20 0.02 0.02) = 0.006% HA GLU- 75 - HG3 LYS+ 113 38.43 +/- 6.49 0.002% * 5.2123% (0.98 0.02 0.02) = 0.005% HA VAL 94 - HG3 LYS+ 60 27.05 +/- 0.45 0.004% * 2.1640% (0.40 0.02 0.02) = 0.005% HA SER 85 - HG3 LYS+ 60 28.90 +/- 0.62 0.003% * 2.2473% (0.42 0.02 0.02) = 0.004% HA ALA 11 - HG3 LYS+ 60 28.44 +/- 1.65 0.003% * 1.6760% (0.31 0.02 0.02) = 0.003% HA ASN 119 - HG3 LYS+ 60 37.54 +/- 8.02 0.002% * 1.9800% (0.37 0.02 0.02) = 0.003% HB3 SER 49 - HG3 LYS+ 113 29.45 +/- 4.68 0.003% * 1.1839% (0.22 0.02 0.02) = 0.002% HA GLU- 10 - HG3 LYS+ 60 25.73 +/- 1.85 0.006% * 0.5127% (0.10 0.02 0.02) = 0.002% HA VAL 122 - HG3 LYS+ 60 42.29 +/-10.12 0.001% * 1.6760% (0.31 0.02 0.02) = 0.001% HA ARG+ 84 - HG3 LYS+ 113 43.14 +/- 5.87 0.000% * 4.6126% (0.86 0.02 0.02) = 0.001% HA LEU 90 - HG3 LYS+ 60 33.78 +/- 0.92 0.001% * 1.4668% (0.27 0.02 0.02) = 0.001% HA ALA 11 - HG3 LYS+ 113 41.01 +/- 5.77 0.000% * 3.4400% (0.64 0.02 0.02) = 0.001% HA VAL 94 - HG3 LYS+ 113 44.21 +/- 6.35 0.000% * 4.4416% (0.83 0.02 0.02) = 0.001% HB3 CYS 121 - HG3 LYS+ 60 41.06 +/- 8.54 0.001% * 0.9724% (0.18 0.02 0.02) = 0.001% HA SER 85 - HG3 LYS+ 113 46.89 +/- 6.25 0.000% * 4.6126% (0.86 0.02 0.02) = 0.001% HA CYS 121 - HG3 LYS+ 60 40.64 +/- 8.78 0.001% * 0.6460% (0.12 0.02 0.02) = 0.000% HA GLU- 10 - HG3 LYS+ 113 39.63 +/- 5.57 0.000% * 1.0523% (0.20 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 113 49.36 +/- 5.89 0.000% * 3.0106% (0.56 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 18 structures by 0.88 A, eliminated. Peak unassigned. 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) Peak 2721 (2.96, 1.42, 25.07 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 1.0, residual support = 1.0: O HE3 LYS+ 113 - HG3 LYS+ 113 3.00 +/- 0.62 99.970% * 92.4250% (0.19 1.00 1.00) = 100.000% kept HE2 LYS+ 117 - HG3 LYS+ 113 13.93 +/- 2.23 0.024% * 1.6504% (0.17 0.02 0.02) = 0.000% HB2 PHE 21 - HG3 LYS+ 60 17.19 +/- 0.50 0.005% * 1.0670% (0.11 0.02 0.02) = 0.000% HB2 PHE 21 - HG3 LYS+ 113 34.42 +/- 4.83 0.000% * 3.9003% (0.41 0.02 0.02) = 0.000% HE3 LYS+ 113 - HG3 LYS+ 60 26.07 +/- 4.43 0.001% * 0.5057% (0.05 0.02 0.02) = 0.000% HE2 LYS+ 117 - HG3 LYS+ 60 34.24 +/- 7.63 0.001% * 0.4515% (0.05 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 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 = 2.54, residual support = 76.0: * O HE3 LYS+ 81 - HG3 LYS+ 81 2.77 +/- 0.49 99.998% * 94.9476% (0.13 2.54 76.04) = 100.000% kept T HB2 HIS+ 98 - HG3 LYS+ 81 19.62 +/- 0.85 0.001% * 1.1473% (0.20 0.02 0.02) = 0.000% T HE3 LYS+ 60 - HG3 LYS+ 81 27.10 +/- 2.06 0.000% * 1.6665% (0.29 0.02 0.02) = 0.000% HB3 ASN 57 - HG3 LYS+ 81 28.88 +/- 1.68 0.000% * 0.6268% (0.11 0.02 0.02) = 0.000% HB2 CYS 121 - HG3 LYS+ 81 57.71 +/-12.86 0.000% * 1.6118% (0.28 0.02 0.02) = 0.000% Distance limit 4.71 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 = 3.29, residual support = 76.0: * O HE3 LYS+ 81 - HG2 LYS+ 81 2.86 +/- 0.52 99.990% * 95.8050% (0.55 3.29 76.04) = 100.000% kept HB2 HIS+ 98 - HG2 LYS+ 32 16.94 +/- 0.42 0.004% * 0.5736% (0.54 0.02 0.02) = 0.000% HE3 LYS+ 81 - HG2 LYS+ 32 18.56 +/- 0.84 0.002% * 0.6381% (0.60 0.02 0.02) = 0.000% HB3 ASN 57 - HG2 LYS+ 32 19.38 +/- 1.21 0.002% * 0.6381% (0.60 0.02 0.02) = 0.000% HB2 HIS+ 98 - HG2 LYS+ 81 18.93 +/- 0.85 0.002% * 0.5230% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG2 LYS+ 32 22.53 +/- 1.31 0.001% * 0.2867% (0.27 0.02 0.02) = 0.000% HB3 ASN 57 - HG2 LYS+ 81 28.76 +/- 2.09 0.000% * 0.5819% (0.55 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG2 LYS+ 81 27.33 +/- 1.82 0.000% * 0.2614% (0.25 0.02 0.02) = 0.000% HB2 CYS 121 - HG2 LYS+ 32 49.97 +/-10.25 0.000% * 0.3621% (0.34 0.02 0.02) = 0.000% HB2 CYS 121 - HG2 LYS+ 81 57.86 +/-12.49 0.000% * 0.3302% (0.31 0.02 0.02) = 0.000% Distance limit 4.78 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 2.48 +/- 0.31 97.896% * 93.5579% (0.85 2.31 50.49) = 99.992% kept HB2 GLU- 45 - HA VAL 62 6.27 +/- 0.73 0.609% * 0.6025% (0.63 0.02 28.17) = 0.004% HB3 GLU- 75 - HA VAL 40 5.34 +/- 0.16 1.290% * 0.1853% (0.19 0.02 33.19) = 0.003% HB3 GLU- 75 - HA VAL 62 8.33 +/- 0.48 0.092% * 0.7440% (0.78 0.02 0.02) = 0.001% HB ILE 101 - HA VAL 62 10.07 +/- 0.37 0.027% * 0.7327% (0.77 0.02 0.02) = 0.000% HB VAL 62 - HA VAL 40 9.06 +/- 1.05 0.043% * 0.2017% (0.21 0.02 0.02) = 0.000% HB2 GLU- 45 - HA VAL 40 9.70 +/- 0.48 0.036% * 0.1501% (0.16 0.02 0.02) = 0.000% HB ILE 101 - HA VAL 40 15.36 +/- 0.29 0.002% * 0.1825% (0.19 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 40 15.41 +/- 0.59 0.002% * 0.1237% (0.13 0.02 0.02) = 0.000% HG2 GLN 16 - HA VAL 40 18.66 +/- 0.88 0.001% * 0.1064% (0.11 0.02 0.02) = 0.000% HG2 GLN 16 - HA VAL 62 23.32 +/- 1.24 0.000% * 0.4270% (0.45 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 62 27.89 +/- 4.68 0.000% * 0.6375% (0.67 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 62 24.73 +/- 0.77 0.000% * 0.4966% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 62 24.85 +/- 4.01 0.000% * 0.1953% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 62 26.56 +/- 4.62 0.000% * 0.2439% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 62 25.48 +/- 3.90 0.000% * 0.1953% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA VAL 62 42.94 +/-10.88 0.000% * 0.5675% (0.60 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 40 35.35 +/- 5.18 0.000% * 0.1588% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 40 34.32 +/- 4.60 0.000% * 0.0608% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 40 32.76 +/- 3.91 0.000% * 0.0487% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 40 33.28 +/- 3.89 0.000% * 0.0487% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA VAL 40 49.35 +/-12.43 0.000% * 0.1414% (0.15 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 62 53.70 +/-13.82 0.000% * 0.1536% (0.16 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 40 59.58 +/-15.74 0.000% * 0.0383% (0.04 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2739 (1.67, 1.43, 24.98 ppm): Eliminated by volume filter. No tentative assignment possible. 18 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LYS+ 66 - HG3 LYS+ 60 12.21 +/- 0.62 39.082% * 4.0291% (0.45 0.02 0.02) = 37.623% HD3 LYS+ 55 - HG3 LYS+ 60 13.66 +/- 1.57 23.060% * 4.4036% (0.49 0.02 0.02) = 24.262% HB ILE 100 - HG3 LYS+ 60 13.36 +/- 0.88 23.104% * 4.2216% (0.47 0.02 0.02) = 23.303% T HG2 PRO 52 - HG3 LYS+ 60 16.48 +/- 0.76 6.378% * 2.9848% (0.33 0.02 0.02) = 4.548% HB3 MET 97 - HG3 LYS+ 60 18.68 +/- 0.65 3.039% * 4.7282% (0.53 0.02 0.02) = 3.433% HG13 ILE 19 - HG3 LYS+ 60 20.47 +/- 0.86 1.789% * 3.8283% (0.43 0.02 0.02) = 1.636% HD3 LYS+ 55 - HG3 LYS+ 113 26.40 +/- 4.95 0.784% * 7.3620% (0.82 0.02 0.02) = 1.379% T HB ILE 100 - HG3 LYS+ 113 31.74 +/- 6.08 0.556% * 7.0576% (0.79 0.02 0.02) = 0.938% HB3 LYS+ 81 - HG3 LYS+ 60 24.33 +/- 0.76 0.645% * 5.2604% (0.59 0.02 0.02) = 0.810% HB3 LYS+ 66 - HG3 LYS+ 113 32.40 +/- 6.02 0.496% * 6.7358% (0.75 0.02 0.02) = 0.797% T HG3 ARG+ 84 - HG3 LYS+ 60 25.95 +/- 0.79 0.457% * 2.9848% (0.33 0.02 0.02) = 0.326% T HG2 PRO 52 - HG3 LYS+ 113 30.62 +/- 4.88 0.258% * 4.9900% (0.56 0.02 0.02) = 0.307% T HB3 MET 126 - HG3 LYS+ 113 36.44 +/- 4.49 0.114% * 8.3376% (0.93 0.02 0.02) = 0.227% HB3 MET 97 - HG3 LYS+ 113 37.62 +/- 5.90 0.115% * 7.9045% (0.88 0.02 0.02) = 0.217% HG13 ILE 19 - HG3 LYS+ 113 39.26 +/- 4.99 0.050% * 6.4002% (0.71 0.02 0.02) = 0.076% HB3 LYS+ 81 - HG3 LYS+ 113 44.41 +/- 5.90 0.028% * 8.7943% (0.98 0.02 0.02) = 0.060% T HG3 ARG+ 84 - HG3 LYS+ 113 44.73 +/- 5.67 0.024% * 4.9900% (0.56 0.02 0.02) = 0.029% T HB3 MET 126 - HG3 LYS+ 60 53.43 +/-12.32 0.024% * 4.9872% (0.56 0.02 0.02) = 0.028% 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) Peak 2776 (1.15, 1.46, 25.00 ppm): 14 chemical-shift based assignments, quality = 0.58, support = 0.0136, residual support = 4.7: HG3 PRO 59 - HG3 LYS+ 60 7.46 +/- 1.06 27.310% * 15.1285% (0.86 0.02 6.94) = 67.764% kept HD3 LYS+ 111 - HG3 LYS+ 113 5.95 +/- 1.30 69.127% * 2.3914% (0.14 0.02 0.02) = 27.114% QG2 THR 106 - HG3 LYS+ 60 11.47 +/- 2.12 2.580% * 9.1759% (0.52 0.02 0.02) = 3.883% HB2 LEU 43 - HG3 LYS+ 60 14.59 +/- 0.47 0.380% * 11.2824% (0.64 0.02 0.02) = 0.703% HB2 LEU 74 - HG3 LYS+ 60 16.11 +/- 0.44 0.199% * 4.3488% (0.25 0.02 0.02) = 0.142% QG2 THR 106 - HG3 LYS+ 113 17.56 +/- 2.28 0.171% * 4.5253% (0.26 0.02 0.02) = 0.127% QB ALA 33 - HG3 LYS+ 60 21.36 +/- 0.31 0.038% * 15.6412% (0.88 0.02 0.02) = 0.099% HD3 LYS+ 111 - HG3 LYS+ 60 22.58 +/- 4.16 0.122% * 4.8491% (0.27 0.02 0.02) = 0.097% HG3 LYS+ 32 - HG3 LYS+ 60 20.90 +/- 0.49 0.045% * 6.5456% (0.37 0.02 0.02) = 0.048% HG3 PRO 59 - HG3 LYS+ 113 27.54 +/- 3.50 0.011% * 7.4609% (0.42 0.02 0.02) = 0.013% HB2 LEU 74 - HG3 LYS+ 113 37.05 +/- 6.42 0.009% * 2.1447% (0.12 0.02 0.02) = 0.003% HB2 LEU 43 - HG3 LYS+ 113 35.55 +/- 4.86 0.003% * 5.5641% (0.31 0.02 0.02) = 0.003% QB ALA 33 - HG3 LYS+ 113 35.79 +/- 4.31 0.002% * 7.7138% (0.44 0.02 0.02) = 0.003% HG3 LYS+ 32 - HG3 LYS+ 113 36.84 +/- 4.88 0.002% * 3.2281% (0.18 0.02 0.02) = 0.001% Distance limit 3.52 A violated in 20 structures by 3.94 A, eliminated. Peak unassigned. 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) Peak 2813 (0.42, 3.44, 66.50 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 2.29, residual support = 13.0: * T QD1 ILE 48 - HA VAL 62 3.19 +/- 0.34 91.167% * 98.5386% (0.42 2.30 13.05) = 99.917% kept T HG12 ILE 48 - HA VAL 62 4.87 +/- 0.44 8.632% * 0.8587% (0.42 0.02 13.05) = 0.082% T QD1 ILE 48 - HA VAL 40 9.35 +/- 0.40 0.160% * 0.3014% (0.15 0.02 0.02) = 0.001% T HG12 ILE 48 - HA VAL 40 11.95 +/- 0.50 0.041% * 0.3014% (0.15 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2824 (8.51, 0.93, 24.65 ppm): 6 chemical-shift based assignments, quality = 0.0542, support = 2.36, residual support = 6.66: HN GLU- 10 - QD1 LEU 17 3.65 +/- 0.53 69.675% * 95.7425% (0.05 2.36 6.68) = 99.781% kept * HN GLU- 18 - QD1 LEU 17 4.25 +/- 0.08 30.267% * 0.4807% (0.03 0.02 36.81) = 0.218% HN GLU- 18 - QG2 VAL 40 12.61 +/- 0.39 0.044% * 1.0192% (0.07 0.02 0.02) = 0.001% HN GLU- 10 - QG2 VAL 40 15.48 +/- 0.88 0.013% * 1.7181% (0.12 0.02 0.02) = 0.000% HN LYS+ 113 - QG2 VAL 40 31.96 +/- 4.65 0.000% * 0.7063% (0.05 0.02 0.02) = 0.000% HN LYS+ 113 - QD1 LEU 17 31.33 +/- 4.66 0.000% * 0.3332% (0.02 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2826 (4.59, 1.48, 24.80 ppm): 6 chemical-shift based assignments, quality = 0.217, support = 3.78, residual support = 31.7: * O HA LYS+ 72 - HG3 LYS+ 72 2.41 +/- 0.35 99.977% * 98.3896% (0.22 3.78 31.73) = 100.000% kept HA LYS+ 78 - HG3 LYS+ 72 11.28 +/- 1.20 0.022% * 0.3187% (0.13 0.02 0.02) = 0.000% HA ASP- 25 - HG3 LYS+ 60 18.99 +/- 1.01 0.001% * 0.2798% (0.12 0.02 0.02) = 0.000% HA LYS+ 72 - HG3 LYS+ 60 21.53 +/- 0.53 0.000% * 0.4038% (0.17 0.02 0.02) = 0.000% HA ASP- 25 - HG3 LYS+ 72 22.70 +/- 0.61 0.000% * 0.3610% (0.15 0.02 0.02) = 0.000% HA LYS+ 78 - HG3 LYS+ 60 23.32 +/- 0.54 0.000% * 0.2471% (0.10 0.02 0.02) = 0.000% Distance limit 4.71 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 = 0.202, support = 5.37, residual support = 99.4: * HA LEU 17 - QD1 LEU 17 3.34 +/- 0.05 89.867% * 98.3570% (0.20 5.37 99.44) = 99.990% kept HA LYS+ 78 - QG2 VAL 40 4.87 +/- 0.19 9.641% * 0.0874% (0.05 0.02 1.06) = 0.010% HB THR 46 - QG2 VAL 40 8.50 +/- 0.35 0.347% * 0.1244% (0.07 0.02 0.02) = 0.000% HB THR 46 - QD1 LEU 17 10.28 +/- 0.42 0.110% * 0.0966% (0.05 0.02 0.02) = 0.000% HA LEU 17 - QG2 VAL 40 13.76 +/- 0.38 0.019% * 0.4720% (0.26 0.02 0.02) = 0.000% HA ALA 103 - QG2 VAL 40 17.01 +/- 1.02 0.006% * 0.4475% (0.25 0.02 0.02) = 0.000% HA LYS+ 78 - QD1 LEU 17 15.72 +/- 0.29 0.008% * 0.0678% (0.04 0.02 0.02) = 0.000% HA ALA 103 - QD1 LEU 17 20.88 +/- 0.47 0.002% * 0.3473% (0.19 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2828 (4.48, 1.13, 24.84 ppm): 9 chemical-shift based assignments, quality = 0.944, support = 3.25, residual support = 32.8: * O HA LYS+ 32 - HG3 LYS+ 32 3.77 +/- 0.12 98.173% * 97.1377% (0.94 3.25 32.77) = 99.996% kept HA GLU- 50 - HG3 LYS+ 32 7.49 +/- 0.44 1.808% * 0.2058% (0.32 0.02 0.02) = 0.004% HA ILE 100 - HG3 LYS+ 32 18.86 +/- 0.41 0.006% * 0.5232% (0.83 0.02 0.02) = 0.000% HB THR 79 - HG3 LYS+ 32 18.01 +/- 0.56 0.009% * 0.1677% (0.26 0.02 0.02) = 0.000% HA GLN 102 - HG3 LYS+ 32 23.85 +/- 0.46 0.002% * 0.5232% (0.83 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 32 23.18 +/- 0.49 0.002% * 0.3659% (0.58 0.02 0.02) = 0.000% HA CYS 123 - HG3 LYS+ 32 53.25 +/-12.06 0.000% * 0.3659% (0.58 0.02 0.02) = 0.000% HA MET 126 - HG3 LYS+ 32 60.65 +/-13.51 0.000% * 0.5913% (0.93 0.02 0.02) = 0.000% HA MET 118 - HG3 LYS+ 32 44.96 +/- 8.60 0.000% * 0.1194% (0.19 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2829 (3.13, 1.50, 24.80 ppm): 5 chemical-shift based assignments, quality = 0.405, support = 1.82, residual support = 31.7: * O T HE3 LYS+ 72 - HG3 LYS+ 72 2.83 +/- 0.56 99.902% * 96.8939% (0.41 1.82 31.73) = 99.999% kept HB3 HIS+ 98 - HG3 LYS+ 72 9.89 +/- 0.59 0.098% * 0.5222% (0.20 0.02 0.02) = 0.001% HB3 ASP- 25 - HG3 LYS+ 72 24.02 +/- 0.72 0.000% * 0.4809% (0.18 0.02 0.02) = 0.000% T HE3 LYS+ 108 - HG3 LYS+ 72 33.57 +/- 4.53 0.000% * 1.0515% (0.40 0.02 0.02) = 0.000% T HE3 LYS+ 117 - HG3 LYS+ 72 50.64 +/-12.65 0.000% * 1.0515% (0.40 0.02 0.02) = 0.000% Distance limit 5.15 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 = 2.61, residual support = 32.8: * O HE3 LYS+ 32 - HG3 LYS+ 32 3.16 +/- 0.57 99.972% * 97.1110% (0.87 2.61 32.77) = 100.000% kept HB3 ASN 89 - HG3 LYS+ 32 14.90 +/- 2.81 0.022% * 0.7583% (0.89 0.02 0.02) = 0.000% HA2 GLY 58 - HG3 LYS+ 32 17.27 +/- 1.54 0.006% * 0.7253% (0.85 0.02 0.02) = 0.000% HE3 LYS+ 111 - HG3 LYS+ 32 35.30 +/- 4.87 0.000% * 0.7857% (0.92 0.02 0.02) = 0.000% HB3 ASN 119 - HG3 LYS+ 32 47.80 +/- 9.18 0.000% * 0.4448% (0.52 0.02 0.02) = 0.000% HB2 ASN 119 - HG3 LYS+ 32 46.72 +/- 8.97 0.000% * 0.1749% (0.21 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 2834 (1.57, 1.28, 24.86 ppm): 22 chemical-shift based assignments, quality = 0.49, support = 3.34, residual support = 32.3: * O T HB3 LYS+ 32 - HG2 LYS+ 32 2.79 +/- 0.07 23.766% * 89.4538% (0.50 3.39 32.77) = 98.604% kept O HD3 LYS+ 81 - HG2 LYS+ 81 2.80 +/- 0.24 25.537% * 0.6870% (0.65 0.02 76.04) = 0.814% O HD3 LYS+ 32 - HG2 LYS+ 32 2.55 +/- 0.23 43.358% * 0.1614% (0.15 0.02 32.77) = 0.325% HG LEU 17 - HG2 LYS+ 32 3.45 +/- 0.20 6.842% * 0.7715% (0.73 0.02 2.01) = 0.245% HB ILE 19 - HG2 LYS+ 32 6.17 +/- 0.42 0.217% * 0.7871% (0.74 0.02 2.00) = 0.008% HG12 ILE 29 - HG2 LYS+ 32 6.79 +/- 0.55 0.126% * 0.4617% (0.44 0.02 0.02) = 0.003% HG13 ILE 29 - HG2 LYS+ 32 6.80 +/- 0.44 0.120% * 0.3061% (0.29 0.02 0.02) = 0.002% QB ALA 42 - HG2 LYS+ 81 9.40 +/- 0.53 0.017% * 0.4657% (0.44 0.02 0.02) = 0.000% QB ALA 42 - HG2 LYS+ 32 10.32 +/- 0.35 0.009% * 0.4617% (0.44 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 81 12.35 +/- 0.67 0.003% * 0.7938% (0.75 0.02 0.02) = 0.000% T HB3 LYS+ 32 - HG2 LYS+ 81 15.46 +/- 0.80 0.001% * 0.5321% (0.50 0.02 0.02) = 0.000% HG LEU 17 - HG2 LYS+ 81 16.82 +/- 0.81 0.001% * 0.7780% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 81 - HG2 LYS+ 32 17.61 +/- 0.64 0.000% * 0.6812% (0.64 0.02 0.02) = 0.000% HB3 LEU 90 - HG2 LYS+ 32 16.37 +/- 1.31 0.001% * 0.3970% (0.37 0.02 0.02) = 0.000% HG12 ILE 29 - HG2 LYS+ 81 17.51 +/- 0.84 0.000% * 0.4657% (0.44 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 32 15.66 +/- 0.32 0.001% * 0.2268% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG2 LYS+ 81 15.77 +/- 1.13 0.001% * 0.1628% (0.15 0.02 0.02) = 0.000% HG13 ILE 29 - HG2 LYS+ 81 17.52 +/- 0.97 0.000% * 0.3087% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 32 20.98 +/- 0.68 0.000% * 0.7314% (0.69 0.02 0.02) = 0.000% HB3 LEU 90 - HG2 LYS+ 81 19.66 +/- 1.17 0.000% * 0.4003% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 81 26.08 +/- 1.02 0.000% * 0.7376% (0.70 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 81 21.42 +/- 0.75 0.000% * 0.2287% (0.22 0.02 0.02) = 0.000% Distance limit 3.55 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 = 3.3, residual support = 32.8: * O HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 99.999% * 98.0151% (0.97 3.30 32.77) = 100.000% kept HB2 LYS+ 55 - HG3 LYS+ 32 14.96 +/- 1.12 0.000% * 0.2276% (0.37 0.02 0.02) = 0.000% HB3 LEU 74 - HG3 LYS+ 32 17.58 +/- 0.35 0.000% * 0.6010% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 81 - HG3 LYS+ 32 17.76 +/- 0.82 0.000% * 0.5438% (0.89 0.02 0.02) = 0.000% HG13 ILE 101 - HG3 LYS+ 32 17.91 +/- 0.50 0.000% * 0.5064% (0.83 0.02 0.02) = 0.000% QB ALA 103 - HG3 LYS+ 32 21.23 +/- 0.55 0.000% * 0.1062% (0.17 0.02 0.02) = 0.000% Distance limit 3.30 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 = 4.83, residual support = 60.7: * HN VAL 40 - QG2 VAL 40 2.01 +/- 0.12 99.995% * 98.1633% (0.16 4.83 60.72) = 100.000% kept HN ILE 101 - QG2 VAL 40 13.27 +/- 0.32 0.001% * 0.8261% (0.32 0.02 0.02) = 0.000% HN VAL 62 - QG2 VAL 40 11.33 +/- 0.39 0.003% * 0.1526% (0.06 0.02 0.02) = 0.000% HN GLU- 56 - QG2 VAL 40 18.80 +/- 0.92 0.000% * 0.8579% (0.33 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.75, residual support = 1.5: * QE TYR 83 - QG2 VAL 40 3.10 +/- 0.46 99.935% * 96.6350% (0.32 0.75 1.50) = 99.998% kept HZ3 TRP 51 - QG2 VAL 40 11.00 +/- 0.32 0.065% * 3.3650% (0.42 0.02 0.02) = 0.002% Distance limit 4.42 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 = 4.12, residual support = 60.7: * O HA VAL 40 - QG2 VAL 40 2.42 +/- 0.04 92.482% * 98.2274% (0.46 4.12 60.72) = 99.962% kept HA VAL 80 - QG2 VAL 40 3.81 +/- 0.41 7.477% * 0.4649% (0.45 0.02 0.02) = 0.038% HA VAL 62 - QG2 VAL 40 9.62 +/- 0.38 0.024% * 0.4517% (0.43 0.02 0.02) = 0.000% HA1 GLY 71 - QG2 VAL 40 10.85 +/- 0.23 0.011% * 0.2451% (0.24 0.02 0.02) = 0.000% T HA ILE 48 - QG2 VAL 40 12.46 +/- 0.22 0.005% * 0.2851% (0.27 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 40 16.55 +/- 0.33 0.001% * 0.3258% (0.31 0.02 0.02) = 0.000% Distance limit 4.23 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 = 4.24, residual support = 60.7: * O HB VAL 40 - QG2 VAL 40 2.12 +/- 0.01 99.979% * 98.6367% (0.44 4.24 60.72) = 100.000% kept HG3 GLU- 45 - QG2 VAL 40 9.12 +/- 0.25 0.016% * 0.1035% (0.10 0.02 0.02) = 0.000% HG3 PRO 35 - QG2 VAL 40 11.76 +/- 0.22 0.003% * 0.4555% (0.44 0.02 0.02) = 0.000% HB3 PRO 59 - QG2 VAL 40 12.83 +/- 0.39 0.002% * 0.1585% (0.15 0.02 0.02) = 0.000% HG3 MET 118 - QG2 VAL 40 40.35 +/- 9.07 0.000% * 0.4555% (0.44 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 40 30.94 +/- 4.70 0.000% * 0.1902% (0.18 0.02 0.02) = 0.000% Distance limit 4.20 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 = 5.21, residual support = 189.6: * O T HG13 ILE 48 - HA ILE 48 2.71 +/- 0.14 59.284% * 96.5920% (0.29 5.22 189.91) = 99.832% kept HG2 PRO 59 - HA ILE 48 3.12 +/- 0.85 40.441% * 0.2348% (0.19 0.02 0.13) = 0.166% HB3 LYS+ 44 - HA ILE 48 8.10 +/- 0.65 0.093% * 0.7342% (0.58 0.02 0.02) = 0.001% HG3 LYS+ 60 - HA ILE 48 7.56 +/- 0.55 0.148% * 0.2348% (0.19 0.02 0.17) = 0.001% HG3 PRO 52 - HA ILE 48 10.09 +/- 0.61 0.025% * 0.5524% (0.44 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 48 11.84 +/- 0.47 0.009% * 0.6092% (0.48 0.02 0.02) = 0.000% QB ALA 70 - HA ILE 48 18.07 +/- 0.32 0.001% * 0.7196% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ILE 48 21.89 +/- 4.25 0.000% * 0.1897% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 72 - HA ILE 48 21.15 +/- 0.28 0.000% * 0.1332% (0.11 0.02 0.02) = 0.000% Distance limit 4.71 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 = 0.272, support = 6.4, residual support = 189.9: * O QG2 ILE 48 - HA ILE 48 2.51 +/- 0.08 87.479% * 97.6342% (0.27 6.41 189.91) = 99.972% kept QG1 VAL 65 - HA ILE 48 3.93 +/- 0.62 9.573% * 0.1614% (0.14 0.02 0.70) = 0.018% QG2 VAL 65 - HA ILE 48 4.59 +/- 0.35 2.752% * 0.2851% (0.25 0.02 0.70) = 0.009% QG2 ILE 101 - HA ILE 48 7.62 +/- 0.38 0.119% * 0.2975% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 44 - HA ILE 48 9.05 +/- 0.38 0.042% * 0.1760% (0.16 0.02 0.02) = 0.000% QG1 VAL 40 - HA ILE 48 10.59 +/- 0.59 0.017% * 0.3280% (0.29 0.02 0.02) = 0.000% QD1 ILE 68 - HA ILE 48 12.42 +/- 0.81 0.007% * 0.3144% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ILE 48 12.13 +/- 0.53 0.007% * 0.1760% (0.16 0.02 0.02) = 0.000% HG LEU 74 - HA ILE 48 14.91 +/- 0.60 0.002% * 0.3892% (0.35 0.02 0.02) = 0.000% QG2 THR 96 - HA ILE 48 14.91 +/- 0.48 0.002% * 0.2382% (0.21 0.02 0.02) = 0.000% Distance limit 4.53 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 = 32.0: * O HN THR 24 - HA THR 24 2.83 +/- 0.03 100.000% *100.0000% (0.48 3.92 31.95) = 100.000% kept Distance limit 5.02 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 = 0.75, support = 2.6, residual support = 20.3: * O HA SER 69 - HB2 SER 69 2.34 +/- 0.14 73.359% * 98.3335% (0.75 2.61 20.38) = 99.745% kept HA MET 97 - HB2 SER 69 2.86 +/- 0.35 25.425% * 0.7087% (0.71 0.02 8.00) = 0.249% HA ILE 68 - HB2 SER 69 5.18 +/- 0.47 1.113% * 0.3663% (0.36 0.02 14.33) = 0.006% HA HIS+ 98 - HB2 SER 69 7.03 +/- 0.31 0.102% * 0.1617% (0.16 0.02 0.02) = 0.000% HA PRO 31 - HB2 SER 69 16.25 +/- 0.37 0.001% * 0.4298% (0.43 0.02 0.02) = 0.000% Distance limit 4.98 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 = 32.0: * O HB THR 24 - HA THR 24 2.51 +/- 0.06 99.993% * 97.3961% (0.92 2.31 31.95) = 100.000% kept HA LYS+ 66 - HA THR 24 13.09 +/- 0.55 0.005% * 0.4252% (0.47 0.02 0.02) = 0.000% HA GLU- 50 - HA THR 24 15.87 +/- 0.28 0.002% * 0.3916% (0.43 0.02 0.02) = 0.000% HA HIS+ 14 - HA THR 24 21.14 +/- 2.48 0.000% * 0.2429% (0.27 0.02 0.02) = 0.000% HA LYS+ 111 - HA THR 24 27.68 +/- 4.66 0.000% * 0.8263% (0.90 0.02 0.02) = 0.000% HA MET 118 - HA THR 24 40.14 +/-10.05 0.000% * 0.5651% (0.62 0.02 0.02) = 0.000% HA PRO 86 - HA THR 24 27.63 +/- 0.57 0.000% * 0.1530% (0.17 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2855 (4.25, 4.10, 65.55 ppm): Eliminated by volume filter. No tentative assignment possible. 19 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLU- 54 - HA THR 24 10.36 +/- 0.62 37.350% * 6.8823% (0.72 0.02 0.02) = 44.407% HA PRO 59 - HA THR 24 12.14 +/- 0.60 15.221% * 8.4247% (0.88 0.02 0.02) = 22.153% HA GLU- 56 - HA THR 24 11.84 +/- 1.45 20.197% * 3.8534% (0.40 0.02 0.02) = 13.445% HA GLU- 64 - HA THR 24 14.07 +/- 0.54 6.244% * 5.2131% (0.55 0.02 0.02) = 5.623% HA PRO 52 - HA THR 24 13.10 +/- 0.34 9.090% * 2.1432% (0.22 0.02 0.02) = 3.366% HA GLU- 10 - HA THR 24 17.86 +/- 3.11 2.525% * 6.8823% (0.72 0.02 0.02) = 3.003% HA SER 49 - HA THR 24 16.71 +/- 0.43 2.171% * 4.5220% (0.47 0.02 0.02) = 1.696% HA ALA 11 - HA THR 24 19.74 +/- 2.68 1.114% * 8.4247% (0.88 0.02 0.02) = 1.621% HA GLU- 107 - HA THR 24 21.64 +/- 2.53 0.622% * 7.9341% (0.83 0.02 0.02) = 0.852% HA LYS+ 108 - HA THR 24 22.73 +/- 2.82 0.527% * 6.8823% (0.72 0.02 0.02) = 0.626% HA GLU- 75 - HA THR 24 20.51 +/- 0.46 0.625% * 5.5601% (0.58 0.02 0.02) = 0.601% HA ASN 76 - HA THR 24 22.20 +/- 0.65 0.391% * 8.1305% (0.85 0.02 0.02) = 0.550% HB3 SER 49 - HA THR 24 18.68 +/- 0.32 1.099% * 2.8685% (0.30 0.02 0.02) = 0.545% HA ALA 42 - HA THR 24 20.72 +/- 0.33 0.587% * 5.2131% (0.55 0.02 0.02) = 0.528% HA VAL 94 - HA THR 24 19.62 +/- 0.43 0.821% * 1.9135% (0.20 0.02 0.02) = 0.272% HA GLU- 109 - HA THR 24 24.15 +/- 3.64 0.526% * 2.9318% (0.31 0.02 0.02) = 0.266% HA ARG+ 84 - HA THR 24 20.98 +/- 0.48 0.554% * 2.1432% (0.22 0.02 0.02) = 0.205% HA ASN 119 - HA THR 24 42.26 +/-11.13 0.118% * 7.9341% (0.83 0.02 0.02) = 0.161% HA SER 85 - HA THR 24 24.46 +/- 0.52 0.220% * 2.1432% (0.22 0.02 0.02) = 0.081% 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 = 20.4: * O T HB2 SER 69 - HB3 SER 69 1.75 +/- 0.00 99.998% * 97.6389% (0.65 2.00 20.38) = 100.000% kept HA LYS+ 44 - HB3 SER 69 10.97 +/- 0.59 0.002% * 1.0863% (0.72 0.02 0.02) = 0.000% HA1 GLY 26 - HB3 SER 69 15.48 +/- 1.71 0.000% * 1.2748% (0.85 0.02 0.02) = 0.000% Distance limit 4.18 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 = 3.31, residual support = 32.0: * O T QG2 THR 24 - HA THR 24 2.63 +/- 0.36 99.958% * 97.2261% (0.90 3.31 31.95) = 100.000% kept HG13 ILE 29 - HA THR 24 12.05 +/- 0.71 0.018% * 0.5455% (0.83 0.02 0.02) = 0.000% HG12 ILE 29 - HA THR 24 12.05 +/- 0.76 0.015% * 0.4417% (0.67 0.02 0.02) = 0.000% QB ALA 42 - HA THR 24 18.05 +/- 0.27 0.001% * 0.4417% (0.67 0.02 0.02) = 0.000% HG LEU 17 - HA THR 24 15.79 +/- 0.32 0.003% * 0.1877% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 60 - HA THR 24 17.42 +/- 1.55 0.002% * 0.2283% (0.35 0.02 0.02) = 0.000% HB ILE 19 - HA THR 24 15.95 +/- 0.44 0.003% * 0.1691% (0.26 0.02 0.02) = 0.000% HB3 LEU 90 - HA THR 24 28.12 +/- 1.22 0.000% * 0.4871% (0.74 0.02 0.02) = 0.000% HD3 LYS+ 81 - HA THR 24 27.57 +/- 0.67 0.000% * 0.2727% (0.42 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.02, residual support = 0.02: * HN ILE 29 - QD2 LEU 23 6.35 +/- 0.35 99.994% * 48.2969% (0.29 0.02 0.02) = 99.993% kept HN ILE 29 - QG1 VAL 122 43.08 +/-10.55 0.006% * 51.7031% (0.31 0.02 0.02) = 0.007% Distance limit 4.85 A violated in 20 structures by 1.51 A, eliminated. Peak unassigned. Peak 2866 (4.79, 0.29, 23.83 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 5.62, residual support = 167.8: * HA LEU 23 - QD2 LEU 23 3.75 +/- 0.11 99.887% * 98.3377% (0.73 5.62 167.78) = 100.000% kept HA ASN 15 - QD2 LEU 23 13.64 +/- 0.69 0.047% * 0.3000% (0.62 0.02 0.02) = 0.000% HA GLU- 18 - QD2 LEU 23 13.53 +/- 0.36 0.048% * 0.1639% (0.34 0.02 0.02) = 0.000% HB THR 39 - QD2 LEU 23 16.10 +/- 0.32 0.017% * 0.1490% (0.31 0.02 0.02) = 0.000% HA LEU 23 - QG1 VAL 122 40.16 +/-11.01 0.001% * 0.3812% (0.79 0.02 0.02) = 0.000% HA ASN 15 - QG1 VAL 122 47.52 +/-11.37 0.000% * 0.3270% (0.68 0.02 0.02) = 0.000% HB THR 39 - QG1 VAL 122 45.95 +/-11.14 0.000% * 0.1624% (0.34 0.02 0.02) = 0.000% HA GLU- 18 - QG1 VAL 122 48.41 +/-11.15 0.000% * 0.1787% (0.37 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2867 (4.78, 0.84, 23.68 ppm): 2 chemical-shift based assignments, quality = 0.586, support = 0.0199, residual support = 0.0199: HA ASN 15 - QD2 LEU 90 9.26 +/- 2.09 98.983% * 74.5230% (0.59 0.02 0.02) = 99.650% kept HA LEU 23 - QD2 LEU 90 20.97 +/- 1.48 1.017% * 25.4770% (0.20 0.02 0.02) = 0.350% Distance limit 5.23 A violated in 19 structures by 4.05 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 = 0.861, support = 5.31, residual support = 167.8: * O T HB2 LEU 23 - QD2 LEU 23 2.23 +/- 0.09 98.964% * 94.2627% (0.86 5.31 167.78) = 99.997% kept HB3 CYS 123 - QG1 VAL 122 5.61 +/- 0.93 0.751% * 0.2162% (0.52 0.02 1.34) = 0.002% T HB ILE 29 - QD2 LEU 23 6.60 +/- 0.41 0.167% * 0.2942% (0.71 0.02 0.02) = 0.001% HB3 ARG+ 53 - QD2 LEU 23 7.39 +/- 0.33 0.079% * 0.2644% (0.64 0.02 0.02) = 0.000% HB2 GLU- 10 - QD2 LEU 23 10.79 +/- 2.24 0.020% * 0.1583% (0.38 0.02 0.02) = 0.000% HB3 GLN 102 - QD2 LEU 23 12.35 +/- 0.42 0.004% * 0.3554% (0.86 0.02 0.02) = 0.000% HB3 GLN 16 - QD2 LEU 23 10.88 +/- 0.84 0.009% * 0.1188% (0.29 0.02 0.02) = 0.000% HB2 PRO 116 - QG1 VAL 122 13.49 +/- 1.11 0.003% * 0.1689% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD2 LEU 23 15.62 +/- 0.57 0.001% * 0.3841% (0.93 0.02 0.02) = 0.000% HG2 GLU- 18 - QD2 LEU 23 14.04 +/- 0.52 0.002% * 0.1188% (0.29 0.02 0.02) = 0.000% HB2 GLU- 75 - QD2 LEU 23 14.80 +/- 0.34 0.001% * 0.0674% (0.16 0.02 0.02) = 0.000% HB2 PRO 112 - QG1 VAL 122 22.00 +/- 2.67 0.000% * 0.3761% (0.91 0.02 0.02) = 0.000% HB2 PRO 112 - QD2 LEU 23 24.30 +/- 4.48 0.000% * 0.3523% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG1 VAL 122 38.10 +/-10.69 0.000% * 0.4100% (0.99 0.02 0.02) = 0.000% HB3 GLN 102 - QG1 VAL 122 38.82 +/-11.26 0.000% * 0.3793% (0.92 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 122 22.81 +/- 3.39 0.000% * 0.1250% (0.30 0.02 0.02) = 0.000% T HB2 LEU 23 - QG1 VAL 122 39.07 +/-10.58 0.000% * 0.3793% (0.92 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 23 23.64 +/- 4.19 0.000% * 0.1171% (0.28 0.02 0.02) = 0.000% HB3 CYS 123 - QD2 LEU 23 40.27 +/-10.73 0.000% * 0.2025% (0.49 0.02 0.02) = 0.000% HB2 PRO 116 - QD2 LEU 23 29.89 +/- 6.43 0.000% * 0.1583% (0.38 0.02 0.02) = 0.000% HB3 ARG+ 53 - QG1 VAL 122 38.79 +/- 9.68 0.000% * 0.2823% (0.68 0.02 0.02) = 0.000% T HB ILE 29 - QG1 VAL 122 42.89 +/-10.27 0.000% * 0.3140% (0.76 0.02 0.02) = 0.000% HB2 GLU- 75 - QG1 VAL 122 44.15 +/-11.84 0.000% * 0.0720% (0.17 0.02 0.02) = 0.000% HB2 GLU- 10 - QG1 VAL 122 44.84 +/-11.08 0.000% * 0.1689% (0.41 0.02 0.02) = 0.000% HB3 GLN 16 - QG1 VAL 122 46.47 +/-11.17 0.000% * 0.1268% (0.31 0.02 0.02) = 0.000% HG2 GLU- 18 - QG1 VAL 122 47.97 +/-10.71 0.000% * 0.1268% (0.31 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.834, support = 4.88, residual support = 167.1: * O T HG LEU 23 - QD2 LEU 23 2.11 +/- 0.02 49.604% * 94.6169% (0.84 4.90 167.78) = 99.613% kept O T HB VAL 122 - QG1 VAL 122 2.11 +/- 0.02 49.545% * 0.3666% (0.79 0.02 0.02) = 0.385% HB3 PRO 52 - QD2 LEU 23 4.30 +/- 0.28 0.755% * 0.0583% (0.13 0.02 9.03) = 0.001% HG2 ARG+ 22 - QD2 LEU 23 6.82 +/- 0.37 0.046% * 0.3600% (0.78 0.02 54.94) = 0.000% T HG12 ILE 101 - QD2 LEU 23 7.28 +/- 0.28 0.031% * 0.3600% (0.78 0.02 0.02) = 0.000% HG LEU 43 - QD2 LEU 23 10.98 +/- 0.80 0.003% * 0.3451% (0.75 0.02 0.02) = 0.000% HB ILE 68 - QD2 LEU 23 10.79 +/- 0.25 0.003% * 0.3451% (0.75 0.02 0.02) = 0.000% HB ILE 100 - QD2 LEU 23 8.96 +/- 0.37 0.009% * 0.0665% (0.14 0.02 0.24) = 0.000% HB3 LYS+ 66 - QD2 LEU 23 10.35 +/- 0.40 0.004% * 0.0755% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 23 18.31 +/- 0.72 0.000% * 0.2268% (0.49 0.02 0.02) = 0.000% T HG3 ARG+ 84 - QD2 LEU 23 16.81 +/- 0.81 0.000% * 0.1330% (0.29 0.02 0.02) = 0.000% HG2 ARG+ 22 - QG1 VAL 122 42.70 +/-12.08 0.000% * 0.3824% (0.83 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 23 22.03 +/- 3.39 0.000% * 0.0960% (0.21 0.02 0.02) = 0.000% HB ILE 68 - QG1 VAL 122 44.07 +/-12.49 0.000% * 0.3666% (0.79 0.02 0.02) = 0.000% T HG LEU 23 - QG1 VAL 122 39.97 +/-10.38 0.000% * 0.4105% (0.89 0.02 0.02) = 0.000% T HG12 ILE 101 - QG1 VAL 122 37.45 +/- 9.58 0.000% * 0.3824% (0.83 0.02 0.02) = 0.000% T HB VAL 122 - QD2 LEU 23 38.91 +/- 9.56 0.000% * 0.3451% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG1 VAL 122 26.48 +/- 3.21 0.000% * 0.1019% (0.22 0.02 0.02) = 0.000% HB ILE 100 - QG1 VAL 122 40.75 +/-11.79 0.000% * 0.0706% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 66 - QG1 VAL 122 41.22 +/-11.61 0.000% * 0.0802% (0.17 0.02 0.02) = 0.000% HG LEU 43 - QG1 VAL 122 44.09 +/-10.57 0.000% * 0.3666% (0.79 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 122 39.54 +/- 9.81 0.000% * 0.0620% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG1 VAL 122 50.11 +/-12.57 0.000% * 0.2408% (0.52 0.02 0.02) = 0.000% T HG3 ARG+ 84 - QG1 VAL 122 49.87 +/-11.22 0.000% * 0.1413% (0.31 0.02 0.02) = 0.000% Distance limit 3.81 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) Peak 2939 (8.60, 4.00, 64.90 ppm): 4 chemical-shift based assignments, quality = 0.633, support = 4.25, residual support = 24.9: * O HN THR 39 - HA THR 38 2.29 +/- 0.04 99.749% * 98.5338% (0.63 4.25 24.90) = 99.999% kept HN VAL 80 - HA THR 38 6.28 +/- 0.30 0.249% * 0.4347% (0.59 0.02 1.22) = 0.001% HN LYS+ 20 - HA THR 38 14.34 +/- 0.42 0.002% * 0.7103% (0.97 0.02 0.02) = 0.000% HN VAL 73 - HA THR 38 18.46 +/- 0.14 0.000% * 0.3213% (0.44 0.02 0.02) = 0.000% Distance limit 4.06 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 = 4.34, residual support = 24.9: * O HN THR 38 - HA THR 38 2.91 +/- 0.03 99.824% * 98.9372% (0.89 4.34 24.85) = 100.000% kept HN LYS+ 44 - HA THR 38 8.40 +/- 0.22 0.175% * 0.2485% (0.49 0.02 0.02) = 0.000% HD22 ASN 89 - HA THR 38 22.16 +/- 1.92 0.001% * 0.4713% (0.92 0.02 0.02) = 0.000% HN LEU 90 - HA THR 38 21.36 +/- 1.15 0.001% * 0.3430% (0.67 0.02 0.02) = 0.000% Distance limit 5.13 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 = 3.05, residual support = 28.2: * HA LEU 90 - QD2 LEU 90 2.67 +/- 0.35 99.588% * 91.7158% (0.10 3.05 28.23) = 99.998% kept HA ALA 93 - QD2 LEU 90 8.70 +/- 0.97 0.137% * 1.0051% (0.17 0.02 0.02) = 0.002% HA VAL 94 - QD2 LEU 90 8.87 +/- 1.06 0.143% * 0.2896% (0.05 0.02 0.02) = 0.000% HA SER 85 - QD2 LEU 90 9.31 +/- 0.92 0.098% * 0.2563% (0.04 0.02 0.02) = 0.000% HA ARG+ 84 - QD2 LEU 90 11.21 +/- 1.27 0.027% * 0.2563% (0.04 0.02 0.02) = 0.000% HA ASP- 36 - QD2 LEU 90 16.25 +/- 1.30 0.003% * 1.3842% (0.24 0.02 0.02) = 0.000% HA ILE 29 - QD2 LEU 90 15.83 +/- 1.73 0.003% * 1.2692% (0.22 0.02 0.02) = 0.000% HA PRO 52 - QD2 LEU 90 19.10 +/- 1.82 0.001% * 0.2563% (0.04 0.02 0.02) = 0.000% HA THR 106 - QD2 LEU 90 36.49 +/- 1.79 0.000% * 1.0625% (0.18 0.02 0.02) = 0.000% HA CYS 121 - QD2 LEU 90 51.98 +/-10.11 0.000% * 1.1182% (0.19 0.02 0.02) = 0.000% HB3 CYS 121 - QD2 LEU 90 51.82 +/-10.12 0.000% * 0.8875% (0.15 0.02 0.02) = 0.000% HA VAL 122 - QD2 LEU 90 53.31 +/-11.19 0.000% * 0.4991% (0.09 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2942 (4.02, 4.01, 64.88 ppm): 1 diagonal assignment: * HA THR 38 - HA THR 38 (0.76) kept Peak 2943 (3.84, 3.84, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2946 (1.41, 4.00, 64.94 ppm): 14 chemical-shift based assignments, quality = 0.651, support = 3.63, residual support = 24.8: * O QG2 THR 38 - HA THR 38 2.56 +/- 0.16 93.013% * 93.8910% (0.65 3.63 24.85) = 99.941% kept QB ALA 37 - HA THR 38 3.97 +/- 0.06 6.963% * 0.7386% (0.93 0.02 8.08) = 0.059% HD3 LYS+ 44 - HA THR 38 11.89 +/- 0.93 0.011% * 0.6537% (0.82 0.02 0.02) = 0.000% HG LEU 67 - HA THR 38 12.64 +/- 0.66 0.007% * 0.6537% (0.82 0.02 0.02) = 0.000% QB ALA 93 - HA THR 38 15.81 +/- 0.68 0.002% * 0.6294% (0.79 0.02 0.02) = 0.000% QB ALA 91 - HA THR 38 16.73 +/- 0.62 0.001% * 0.5759% (0.73 0.02 0.02) = 0.000% HG13 ILE 100 - HA THR 38 21.21 +/- 0.74 0.000% * 0.6294% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA THR 38 19.27 +/- 0.69 0.001% * 0.3668% (0.46 0.02 0.02) = 0.000% HG3 ARG+ 22 - HA THR 38 21.44 +/- 0.73 0.000% * 0.3965% (0.50 0.02 0.02) = 0.000% HG13 ILE 68 - HA THR 38 17.92 +/- 0.74 0.001% * 0.1163% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA THR 38 23.50 +/- 1.44 0.000% * 0.3965% (0.50 0.02 0.02) = 0.000% HG LEU 90 - HA THR 38 23.08 +/- 1.68 0.000% * 0.1879% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA THR 38 39.45 +/- 5.88 0.000% * 0.4266% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA THR 38 39.57 +/- 5.17 0.000% * 0.3378% (0.43 0.02 0.02) = 0.000% Distance limit 4.26 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 = 32.0: * HN THR 24 - QG2 THR 24 2.08 +/- 0.18 100.000% *100.0000% (0.78 4.62 31.95) = 100.000% kept Distance limit 4.64 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 = 0.515, support = 3.28, residual support = 15.8: * HN ILE 100 - QG1 VAL 99 3.05 +/- 0.28 94.400% * 99.6788% (0.51 3.28 15.83) = 99.981% kept HN LEU 23 - QG1 VAL 99 5.63 +/- 0.65 5.600% * 0.3212% (0.27 0.02 39.12) = 0.019% Distance limit 5.13 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 = 0.646, support = 2.68, residual support = 10.6: * HN LYS+ 66 - QG2 VAL 65 2.88 +/- 0.23 99.437% * 98.2008% (0.65 2.68 10.57) = 99.996% kept HN LYS+ 66 - HG3 LYS+ 44 7.25 +/- 0.63 0.532% * 0.6634% (0.59 0.02 0.02) = 0.004% HN GLU- 54 - QG2 VAL 65 11.47 +/- 0.58 0.029% * 0.5962% (0.53 0.02 0.02) = 0.000% HN GLU- 54 - HG3 LYS+ 44 18.26 +/- 0.74 0.002% * 0.5396% (0.48 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 2967 (8.97, 0.95, 23.18 ppm): 6 chemical-shift based assignments, quality = 0.0335, support = 7.15, residual support = 49.0: * HN ARG+ 22 - QG2 VAL 99 2.43 +/- 0.18 96.053% * 97.1428% (0.03 7.15 49.00) = 99.981% kept HN MET 97 - QG2 VAL 99 4.88 +/- 0.26 1.650% * 0.8481% (0.10 0.02 0.02) = 0.015% HN PHE 21 - QG2 VAL 99 4.61 +/- 0.14 2.165% * 0.1509% (0.02 0.02 23.69) = 0.003% HN ILE 19 - QG2 VAL 99 8.99 +/- 0.18 0.041% * 0.9690% (0.12 0.02 0.02) = 0.000% HN LEU 17 - QG2 VAL 99 9.36 +/- 0.15 0.031% * 0.6716% (0.08 0.02 0.02) = 0.000% HN THR 96 - QG2 VAL 99 8.44 +/- 0.26 0.059% * 0.2177% (0.03 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 2968 (8.31, 0.95, 23.15 ppm): 6 chemical-shift based assignments, quality = 0.173, support = 3.66, residual support = 34.8: * HN VAL 99 - QG2 VAL 99 2.09 +/- 0.19 99.881% * 98.5572% (0.17 3.66 34.84) = 100.000% kept HN ASP- 28 - QG2 VAL 99 6.95 +/- 0.36 0.080% * 0.1346% (0.04 0.02 0.02) = 0.000% HN GLU- 50 - QG2 VAL 99 8.18 +/- 0.28 0.035% * 0.1346% (0.04 0.02 0.02) = 0.000% HN ASN 76 - QG2 VAL 99 11.85 +/- 0.51 0.004% * 0.4322% (0.14 0.02 0.02) = 0.000% HN ALA 91 - QG2 VAL 99 17.35 +/- 0.73 0.000% * 0.3707% (0.12 0.02 0.02) = 0.000% HN GLY 114 - QG2 VAL 99 28.53 +/- 4.50 0.000% * 0.3707% (0.12 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2969 (8.30, 3.84, 64.57 ppm): 12 chemical-shift based assignments, quality = 0.0261, support = 1.94, residual support = 4.0: * HN ASN 89 - HB3 SER 88 2.90 +/- 0.61 96.181% * 79.9045% (0.03 1.94 4.00) = 99.931% kept HN ASN 76 - HB3 SER 77 5.67 +/- 0.42 3.529% * 1.2336% (0.04 0.02 1.62) = 0.057% HN ALA 91 - HB3 SER 88 7.99 +/- 0.90 0.285% * 3.2345% (0.10 0.02 0.02) = 0.012% HN VAL 99 - HB3 SER 77 19.28 +/- 0.66 0.002% * 2.2933% (0.07 0.02 0.02) = 0.000% HN ASP- 28 - HB3 SER 88 21.93 +/- 2.19 0.001% * 2.0014% (0.06 0.02 0.02) = 0.000% HN ALA 91 - HB3 SER 77 24.92 +/- 0.82 0.000% * 2.9413% (0.09 0.02 0.02) = 0.000% HN VAL 99 - HB3 SER 88 25.40 +/- 1.62 0.000% * 2.5218% (0.08 0.02 0.02) = 0.000% HN ASP- 28 - HB3 SER 77 26.23 +/- 0.63 0.000% * 1.8200% (0.06 0.02 0.02) = 0.000% HN ASN 76 - HB3 SER 88 26.49 +/- 1.05 0.000% * 1.3566% (0.04 0.02 0.02) = 0.000% HN ASN 89 - HB3 SER 77 25.29 +/- 0.93 0.000% * 0.7482% (0.02 0.02 0.02) = 0.000% HN GLY 114 - HB3 SER 77 45.53 +/- 7.92 0.000% * 0.9262% (0.03 0.02 0.02) = 0.000% HN GLY 114 - HB3 SER 88 51.80 +/- 6.49 0.000% * 1.0185% (0.03 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. 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 = 3.04, residual support = 23.7: * QD PHE 21 - QG2 VAL 99 2.14 +/- 0.44 99.998% * 98.6368% (0.11 3.04 23.69) = 100.000% kept HD22 ASN 15 - QG2 VAL 99 14.85 +/- 1.69 0.002% * 0.8926% (0.15 0.02 0.02) = 0.000% HD21 ASN 119 - QG2 VAL 99 37.81 +/- 7.93 0.000% * 0.4707% (0.08 0.02 0.02) = 0.000% Distance limit 4.70 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 = 4.65, residual support = 21.2: * HA LEU 23 - QG2 THR 24 3.74 +/- 0.24 99.974% * 99.2117% (0.90 4.65 21.21) = 100.000% kept HA GLU- 18 - QG2 THR 24 17.61 +/- 0.24 0.010% * 0.3425% (0.72 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 24 18.41 +/- 0.50 0.007% * 0.3269% (0.69 0.02 0.02) = 0.000% HA ASN 15 - QG2 THR 24 17.95 +/- 0.68 0.009% * 0.1189% (0.25 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 2973 (4.72, 1.01, 23.11 ppm): 6 chemical-shift based assignments, quality = 0.404, support = 3.31, residual support = 34.8: * O HA VAL 99 - QG1 VAL 99 2.24 +/- 0.31 99.905% * 95.2944% (0.40 3.31 34.84) = 99.999% kept HA LYS+ 20 - QG1 VAL 99 8.18 +/- 0.51 0.056% * 1.3872% (0.97 0.02 0.02) = 0.001% HA THR 61 - QG1 VAL 99 9.29 +/- 0.66 0.022% * 0.7924% (0.56 0.02 0.02) = 0.000% HA2 GLY 30 - QG1 VAL 99 11.30 +/- 0.51 0.008% * 1.1207% (0.79 0.02 0.02) = 0.000% HA THR 39 - QG1 VAL 99 11.81 +/- 0.94 0.005% * 1.0163% (0.71 0.02 0.02) = 0.000% HA GLN 16 - QG1 VAL 99 12.42 +/- 0.60 0.005% * 0.3891% (0.27 0.02 0.02) = 0.000% Distance limit 4.94 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 = 3.31, residual support = 34.8: * O HA VAL 99 - QG2 VAL 99 2.70 +/- 0.16 99.117% * 96.6566% (0.15 3.31 34.84) = 99.994% kept HA LYS+ 20 - QG2 VAL 99 6.11 +/- 0.14 0.782% * 0.6849% (0.17 0.02 0.02) = 0.006% HA2 GLY 30 - QG2 VAL 99 10.18 +/- 0.20 0.038% * 0.7619% (0.19 0.02 0.02) = 0.000% HA GLN 16 - QG2 VAL 99 10.51 +/- 0.49 0.031% * 0.4632% (0.12 0.02 0.02) = 0.000% HA THR 61 - QG2 VAL 99 11.38 +/- 0.38 0.019% * 0.6849% (0.17 0.02 0.02) = 0.000% HA THR 39 - QG2 VAL 99 11.86 +/- 0.54 0.014% * 0.7485% (0.19 0.02 0.02) = 0.000% Distance limit 4.51 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 +/- 0.02 94.257% * 97.2413% (0.78 2.61 31.95) = 99.990% kept HA ILE 100 - QG2 THR 24 3.90 +/- 0.82 5.637% * 0.1560% (0.16 0.02 0.02) = 0.010% HA GLN 102 - QG2 THR 24 7.00 +/- 0.61 0.092% * 0.1560% (0.16 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 THR 24 9.74 +/- 0.59 0.012% * 0.2750% (0.29 0.02 0.02) = 0.000% HA GLU- 50 - QG2 THR 24 12.41 +/- 0.38 0.003% * 0.5764% (0.60 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 THR 24 20.94 +/- 3.47 0.000% * 0.7135% (0.75 0.02 0.02) = 0.000% HA MET 118 - QG2 THR 24 31.88 +/- 7.59 0.000% * 0.7442% (0.78 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 24 19.23 +/- 1.88 0.000% * 0.1375% (0.14 0.02 0.02) = 0.000% Distance limit 3.84 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 = 2.31, residual support = 14.8: * O T HA SER 88 - HB3 SER 88 2.74 +/- 0.23 99.732% * 86.0678% (0.11 2.31 14.76) = 99.997% kept HA ALA 91 - HB3 SER 88 8.47 +/- 1.29 0.252% * 0.8246% (0.12 0.02 0.02) = 0.002% HA ALA 37 - HB3 SER 77 14.74 +/- 0.66 0.005% * 0.8478% (0.13 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 88 15.86 +/- 1.18 0.003% * 0.3672% (0.06 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 88 18.72 +/- 1.59 0.001% * 0.8913% (0.13 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 77 15.91 +/- 0.68 0.003% * 0.3493% (0.05 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 77 21.52 +/- 0.75 0.000% * 0.6494% (0.10 0.02 0.02) = 0.000% T HA SER 27 - HB3 SER 88 23.98 +/- 2.13 0.000% * 0.8933% (0.13 0.02 0.02) = 0.000% T HA SER 88 - HB3 SER 77 23.97 +/- 1.23 0.000% * 0.7097% (0.11 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 24.80 +/- 2.14 0.000% * 0.8450% (0.13 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 77 24.77 +/- 0.39 0.000% * 0.8038% (0.12 0.02 0.02) = 0.000% HA ALA 91 - HB3 SER 77 24.84 +/- 0.54 0.000% * 0.7844% (0.12 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 77 25.31 +/- 0.44 0.000% * 0.8200% (0.12 0.02 0.02) = 0.000% T HA SER 27 - HB3 SER 77 26.84 +/- 0.82 0.000% * 0.8497% (0.13 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 88 26.65 +/- 2.16 0.000% * 0.5779% (0.09 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 77 26.94 +/- 0.84 0.000% * 0.5497% (0.08 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 33.31 +/- 1.89 0.000% * 0.8621% (0.13 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 77 27.30 +/- 1.15 0.000% * 0.2623% (0.04 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 77 29.35 +/- 1.09 0.000% * 0.3809% (0.06 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 88 33.13 +/- 1.71 0.000% * 0.6826% (0.10 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 33.38 +/- 2.99 0.000% * 0.4005% (0.06 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 88 39.83 +/- 2.28 0.000% * 0.2757% (0.04 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 77 42.72 +/- 6.44 0.000% * 0.1488% (0.02 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 88 50.36 +/- 6.10 0.000% * 0.1564% (0.02 0.02 0.02) = 0.000% Distance limit 4.86 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 = 0.0834, support = 0.0157, residual support = 0.0157: HA ILE 29 - QG2 VAL 99 6.67 +/- 0.26 72.458% * 7.0407% (0.11 0.02 0.02) = 78.482% kept HA PRO 52 - QG2 VAL 99 8.77 +/- 0.44 14.432% * 5.1126% (0.08 0.02 0.02) = 11.351% HA ARG+ 84 - QG2 VAL 99 11.30 +/- 0.62 3.342% * 5.1126% (0.08 0.02 0.02) = 2.629% HA VAL 94 - QG2 VAL 99 11.43 +/- 0.43 2.983% * 5.5755% (0.08 0.02 0.02) = 2.558% HA GLU- 56 - QG2 VAL 99 10.95 +/- 0.89 4.092% * 2.7687% (0.04 0.02 0.02) = 1.743% HA ASP- 36 - QG2 VAL 99 14.44 +/- 0.46 0.735% * 12.1898% (0.18 0.02 0.02) = 1.379% HA ALA 93 - QG2 VAL 99 14.23 +/- 0.33 0.787% * 4.6674% (0.07 0.02 0.02) = 0.565% HA SER 85 - QG2 VAL 99 14.56 +/- 0.64 0.711% * 5.1126% (0.08 0.02 0.02) = 0.559% HA THR 106 - QG2 VAL 99 18.14 +/- 1.36 0.197% * 12.0017% (0.18 0.02 0.02) = 0.365% HA LEU 90 - QG2 VAL 99 17.54 +/- 0.61 0.229% * 9.0304% (0.14 0.02 0.02) = 0.318% HA VAL 122 - QG2 VAL 99 40.99 +/-10.82 0.018% * 8.0450% (0.12 0.02 0.02) = 0.022% HA CYS 121 - QG2 VAL 99 39.64 +/- 9.42 0.008% * 12.1898% (0.18 0.02 0.02) = 0.016% HB3 CYS 121 - QG2 VAL 99 39.74 +/- 9.27 0.008% * 11.1531% (0.17 0.02 0.02) = 0.014% Distance limit 5.34 A violated in 20 structures by 1.33 A, eliminated. Peak unassigned. Peak 2979 (4.20, 0.73, 23.17 ppm): 10 chemical-shift based assignments, quality = 0.646, support = 2.96, residual support = 31.2: * O T HA VAL 65 - QG2 VAL 65 2.34 +/- 0.12 99.776% * 94.9347% (0.65 2.96 31.20) = 99.999% kept T HA VAL 65 - HG3 LYS+ 44 7.39 +/- 0.55 0.120% * 0.5603% (0.56 0.02 0.02) = 0.001% T HB3 SER 49 - QG2 VAL 65 9.22 +/- 0.37 0.029% * 0.7789% (0.78 0.02 0.02) = 0.000% T HA VAL 73 - QG2 VAL 65 8.83 +/- 0.26 0.038% * 0.5619% (0.57 0.02 0.02) = 0.000% T HA VAL 73 - HG3 LYS+ 44 9.40 +/- 1.00 0.029% * 0.4904% (0.49 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 LYS+ 44 12.43 +/- 0.77 0.005% * 0.6797% (0.68 0.02 0.02) = 0.000% HA ASP- 82 - HG3 LYS+ 44 15.45 +/- 0.65 0.001% * 0.6619% (0.67 0.02 0.02) = 0.000% HA ASP- 82 - QG2 VAL 65 16.12 +/- 0.46 0.001% * 0.7585% (0.76 0.02 0.02) = 0.000% HA GLU- 12 - QG2 VAL 65 19.94 +/- 1.07 0.000% * 0.3063% (0.31 0.02 0.02) = 0.000% HA GLU- 12 - HG3 LYS+ 44 25.58 +/- 1.00 0.000% * 0.2673% (0.27 0.02 0.02) = 0.000% Distance limit 4.40 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 = 3.31, residual support = 32.0: * O T HA THR 24 - QG2 THR 24 2.63 +/- 0.36 99.973% * 98.1956% (0.94 3.31 31.95) = 100.000% kept HA LYS+ 63 - QG2 THR 24 12.59 +/- 0.50 0.011% * 0.5365% (0.85 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 24 14.30 +/- 0.33 0.006% * 0.4344% (0.69 0.02 0.02) = 0.000% HA ALA 70 - QG2 THR 24 14.30 +/- 0.90 0.004% * 0.5189% (0.82 0.02 0.02) = 0.000% HA THR 46 - QG2 THR 24 14.06 +/- 0.23 0.006% * 0.3147% (0.50 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.0227, support = 0.0135, residual support = 0.0135: T HB3 SER 85 - HB3 SER 88 7.83 +/- 1.60 88.223% * 3.6156% (0.03 0.02 0.02) = 67.419% kept HA THR 38 - HB3 SER 77 14.36 +/- 0.51 3.921% * 14.4116% (0.13 0.02 0.02) = 11.944% HA VAL 13 - HB3 SER 88 16.52 +/- 3.64 2.111% * 18.2699% (0.17 0.02 0.02) = 8.153% HB THR 95 - HB3 SER 88 14.46 +/- 1.42 2.668% * 11.0813% (0.10 0.02 0.02) = 6.249% HB THR 95 - HB3 SER 77 15.96 +/- 0.66 1.787% * 10.9163% (0.10 0.02 0.02) = 4.122% HA THR 38 - HB3 SER 88 19.69 +/- 1.61 0.469% * 14.6294% (0.14 0.02 0.02) = 1.449% T HB3 SER 85 - HB3 SER 77 19.95 +/- 0.74 0.573% * 3.5618% (0.03 0.02 0.02) = 0.432% HA VAL 13 - HB3 SER 77 32.81 +/- 1.64 0.027% * 17.9979% (0.17 0.02 0.02) = 0.104% HB3 SER 49 - HB3 SER 77 25.15 +/- 0.70 0.122% * 2.7374% (0.03 0.02 0.02) = 0.071% HB3 SER 49 - HB3 SER 88 25.49 +/- 1.99 0.099% * 2.7788% (0.03 0.02 0.02) = 0.058% Distance limit 4.36 A violated in 20 structures by 3.48 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 = 0.733, support = 4.03, residual support = 58.4: * O T HA LYS+ 44 - HG3 LYS+ 44 3.03 +/- 0.44 41.698% * 98.3290% (0.74 4.06 58.85) = 99.174% kept T HA LYS+ 44 - QG2 VAL 65 2.79 +/- 0.47 58.238% * 0.5859% (0.89 0.02 0.02) = 0.825% HA1 GLY 26 - QG2 VAL 65 10.62 +/- 0.57 0.020% * 0.5082% (0.78 0.02 0.02) = 0.000% HB2 SER 69 - QG2 VAL 65 10.04 +/- 0.40 0.025% * 0.0859% (0.13 0.02 0.02) = 0.000% HB2 SER 69 - HG3 LYS+ 44 10.78 +/- 1.24 0.018% * 0.0710% (0.11 0.02 0.02) = 0.000% HA1 GLY 26 - HG3 LYS+ 44 17.02 +/- 1.01 0.001% * 0.4200% (0.64 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 2985 (3.46, 0.95, 23.08 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HA VAL 40 - QG2 VAL 99 8.60 +/- 0.53 25.454% * 21.5208% (0.30 0.02 0.02) = 37.911% HA ILE 48 - QG2 VAL 99 8.09 +/- 0.44 36.350% * 6.7017% (0.09 0.02 0.02) = 16.859% HA1 GLY 71 - QG2 VAL 99 9.71 +/- 0.23 12.052% * 16.5937% (0.23 0.02 0.02) = 13.841% T HA VAL 80 - QG2 VAL 99 10.20 +/- 0.53 9.134% * 21.6648% (0.30 0.02 0.02) = 13.695% T HA VAL 62 - QG2 VAL 99 9.49 +/- 0.48 13.924% * 14.0462% (0.20 0.02 0.02) = 13.536% HD3 PRO 31 - QG2 VAL 99 12.23 +/- 0.20 3.085% * 19.4728% (0.27 0.02 0.02) = 4.158% Peak unassigned. Peak 2986 (2.96, 0.95, 23.18 ppm): 3 chemical-shift based assignments, quality = 0.0612, support = 3.55, residual support = 23.7: * T HB2 PHE 21 - QG2 VAL 99 3.71 +/- 0.16 99.998% * 99.5331% (0.06 3.55 23.69) = 100.000% kept T HE3 LYS+ 113 - QG2 VAL 99 27.83 +/- 5.26 0.002% * 0.2477% (0.03 0.02 0.02) = 0.000% T HE2 LYS+ 117 - QG2 VAL 99 34.52 +/- 7.76 0.000% * 0.2192% (0.02 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2988 (2.18, 1.01, 23.12 ppm): 9 chemical-shift based assignments, quality = 0.99, support = 2.89, residual support = 34.8: * O HB VAL 99 - QG1 VAL 99 2.12 +/- 0.02 99.946% * 96.4382% (0.99 2.89 34.84) = 100.000% kept HG2 GLN 102 - QG1 VAL 99 8.74 +/- 1.08 0.031% * 0.5795% (0.86 0.02 0.02) = 0.000% HB3 GLU- 75 - QG1 VAL 99 9.15 +/- 0.91 0.018% * 0.2016% (0.30 0.02 0.02) = 0.000% HB3 PRO 104 - QG1 VAL 99 12.87 +/- 0.79 0.002% * 0.6621% (0.98 0.02 0.02) = 0.000% HG2 PRO 104 - QG1 VAL 99 12.99 +/- 1.25 0.002% * 0.2746% (0.41 0.02 0.02) = 0.000% HB2 ASP- 82 - QG1 VAL 99 14.99 +/- 1.17 0.001% * 0.5991% (0.89 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 99 24.67 +/- 3.92 0.000% * 0.6566% (0.98 0.02 0.02) = 0.000% HG2 MET 126 - QG1 VAL 99 49.33 +/-12.63 0.000% * 0.4851% (0.72 0.02 0.02) = 0.000% HG3 MET 126 - QG1 VAL 99 49.27 +/-12.61 0.000% * 0.1031% (0.15 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.143, support = 3.0, residual support = 34.8: * O T HB VAL 99 - QG2 VAL 99 2.13 +/- 0.02 99.232% * 96.1695% (0.14 3.00 34.84) = 99.999% kept T HG3 MET 97 - QG2 VAL 99 5.26 +/- 0.81 0.663% * 0.1374% (0.03 0.02 0.02) = 0.001% HB2 GLU- 50 - QG2 VAL 99 7.49 +/- 0.54 0.057% * 0.0940% (0.02 0.02 0.02) = 0.000% T HG2 GLN 102 - QG2 VAL 99 10.34 +/- 0.82 0.009% * 0.4771% (0.11 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 99 8.49 +/- 0.49 0.026% * 0.1374% (0.03 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 99 10.03 +/- 0.45 0.009% * 0.1825% (0.04 0.02 0.02) = 0.000% HB2 ASP- 82 - QG2 VAL 99 14.10 +/- 1.10 0.001% * 0.5043% (0.11 0.02 0.02) = 0.000% HB3 PRO 104 - QG2 VAL 99 14.80 +/- 0.72 0.001% * 0.6229% (0.14 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 99 14.88 +/- 1.08 0.001% * 0.1732% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 99 26.28 +/- 4.18 0.000% * 0.6856% (0.15 0.02 0.02) = 0.000% T HG2 MET 126 - QG2 VAL 99 50.32 +/-13.30 0.000% * 0.6229% (0.14 0.02 0.02) = 0.000% T HG3 MET 126 - QG2 VAL 99 50.27 +/-13.25 0.000% * 0.1931% (0.04 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2991 (2.01, 0.73, 23.16 ppm): Eliminated by volume filter. No tentative assignment possible. 30 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 GLU- 64 - QG2 VAL 65 5.37 +/- 0.79 30.391% * 2.9499% (0.61 0.02 32.98) = 35.995% T HB3 GLU- 64 - QG2 VAL 65 5.64 +/- 0.28 21.106% * 3.7169% (0.76 0.02 32.98) = 31.498% T HB3 GLU- 75 - HG3 LYS+ 44 4.98 +/- 0.65 43.546% * 1.5896% (0.33 0.02 0.02) = 27.792% T HB3 GLU- 75 - QG2 VAL 65 7.80 +/- 0.52 2.935% * 1.7593% (0.36 0.02 0.02) = 2.073% T HB3 GLU- 64 - HG3 LYS+ 44 9.83 +/- 0.61 0.834% * 3.3584% (0.69 0.02 0.02) = 1.124% HG3 GLU- 64 - HG3 LYS+ 44 10.49 +/- 0.49 0.490% * 2.6654% (0.55 0.02 0.02) = 0.524% HB3 GLU- 54 - QG2 VAL 65 11.40 +/- 0.84 0.311% * 3.1463% (0.65 0.02 0.02) = 0.393% HB2 GLU- 18 - QG2 VAL 65 14.19 +/- 0.54 0.079% * 4.7673% (0.98 0.02 0.02) = 0.152% HB3 GLU- 107 - QG2 VAL 65 16.34 +/- 1.99 0.046% * 4.6937% (0.96 0.02 0.02) = 0.086% HB2 GLU- 18 - HG3 LYS+ 44 15.57 +/- 0.94 0.046% * 4.3075% (0.89 0.02 0.02) = 0.080% HB3 GLU- 10 - QG2 VAL 65 15.41 +/- 1.06 0.052% * 3.7169% (0.76 0.02 0.02) = 0.077% HB3 PRO 31 - QG2 VAL 65 15.97 +/- 0.21 0.039% * 4.0624% (0.83 0.02 0.02) = 0.063% HB2 HIS+ 14 - QG2 VAL 65 19.13 +/- 1.28 0.014% * 4.4897% (0.92 0.02 0.02) = 0.025% HB3 GLU- 54 - HG3 LYS+ 44 18.58 +/- 0.99 0.016% * 2.8429% (0.58 0.02 0.02) = 0.018% HB3 PRO 31 - HG3 LYS+ 44 19.81 +/- 0.58 0.011% * 3.6706% (0.75 0.02 0.02) = 0.016% HG3 PRO 112 - QG2 VAL 65 23.18 +/- 3.83 0.008% * 4.6937% (0.96 0.02 0.02) = 0.015% HB3 GLU- 10 - HG3 LYS+ 44 20.03 +/- 1.16 0.010% * 3.3584% (0.69 0.02 0.02) = 0.014% HB2 LYS+ 108 - QG2 VAL 65 17.85 +/- 2.12 0.026% * 0.9625% (0.20 0.02 0.02) = 0.010% HB3 GLU- 107 - HG3 LYS+ 44 23.25 +/- 2.39 0.005% * 4.2410% (0.87 0.02 0.02) = 0.009% HB3 LYS+ 110 - QG2 VAL 65 20.93 +/- 2.79 0.013% * 1.5011% (0.31 0.02 0.02) = 0.008% HG2 PRO 112 - QG2 VAL 65 23.55 +/- 3.72 0.007% * 2.8166% (0.58 0.02 0.02) = 0.008% HB2 HIS+ 14 - HG3 LYS+ 44 23.99 +/- 2.22 0.004% * 4.0567% (0.83 0.02 0.02) = 0.006% HG2 PRO 116 - QG2 VAL 65 30.16 +/- 6.08 0.003% * 4.7673% (0.98 0.02 0.02) = 0.005% HB3 MET 118 - QG2 VAL 65 34.01 +/- 7.50 0.002% * 4.4897% (0.92 0.02 0.02) = 0.003% HG3 PRO 112 - HG3 LYS+ 44 31.32 +/- 4.91 0.001% * 4.2410% (0.87 0.02 0.02) = 0.002% HG2 PRO 116 - HG3 LYS+ 44 39.55 +/- 7.79 0.001% * 4.3075% (0.89 0.02 0.02) = 0.001% HB2 LYS+ 108 - HG3 LYS+ 44 25.17 +/- 2.42 0.003% * 0.8697% (0.18 0.02 0.02) = 0.001% HG2 PRO 112 - HG3 LYS+ 44 31.73 +/- 4.85 0.001% * 2.5450% (0.52 0.02 0.02) = 0.001% HB3 LYS+ 110 - HG3 LYS+ 44 28.88 +/- 3.70 0.002% * 1.3564% (0.28 0.02 0.02) = 0.001% HB3 MET 118 - HG3 LYS+ 44 43.87 +/- 9.60 0.001% * 4.0567% (0.83 0.02 0.02) = 0.001% Reference assignment not found: HB VAL 65 - QG2 VAL 65 Peak unassigned. Peak 2996 (1.67, 0.95, 23.18 ppm): 10 chemical-shift based assignments, quality = 0.0376, support = 4.52, residual support = 48.8: HG2 ARG+ 22 - QG2 VAL 99 3.78 +/- 0.31 71.766% * 90.9019% (0.04 4.54 49.00) = 99.499% kept HB3 MET 97 - QG2 VAL 99 4.86 +/- 0.44 18.339% * 1.2964% (0.12 0.02 0.02) = 0.363% HB ILE 100 - QG2 VAL 99 6.29 +/- 0.38 3.811% * 1.2707% (0.12 0.02 15.83) = 0.074% HB3 LYS+ 66 - QG2 VAL 99 7.15 +/- 0.32 1.724% * 1.2511% (0.12 0.02 0.02) = 0.033% HG2 PRO 52 - QG2 VAL 99 6.55 +/- 0.54 3.142% * 0.4001% (0.04 0.02 0.02) = 0.019% HD3 LYS+ 55 - QG2 VAL 99 9.44 +/- 1.66 0.563% * 0.7340% (0.07 0.02 0.02) = 0.006% HG13 ILE 19 - QG2 VAL 99 8.48 +/- 0.34 0.596% * 0.5812% (0.05 0.02 0.02) = 0.005% HG3 ARG+ 84 - QG2 VAL 99 13.51 +/- 1.03 0.037% * 1.0828% (0.10 0.02 0.02) = 0.001% HB3 LYS+ 81 - QG2 VAL 99 14.68 +/- 0.57 0.022% * 1.1967% (0.11 0.02 0.02) = 0.000% HB3 MET 126 - QG2 VAL 99 50.04 +/-13.17 0.001% * 1.2849% (0.12 0.02 0.02) = 0.000% Reference assignment not found: HB3 ARG+ 22 - QG2 VAL 99 Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2997 (1.59, 1.02, 23.13 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 PRO 52 - QG1 VAL 99 8.96 +/- 0.44 23.963% * 17.5752% (0.66 0.02 0.02) = 38.928% HB ILE 19 - QG1 VAL 99 8.35 +/- 0.82 35.835% * 6.3941% (0.24 0.02 0.02) = 21.179% HD3 LYS+ 32 - QG1 VAL 99 10.21 +/- 0.78 10.478% * 20.6247% (0.77 0.02 0.02) = 19.974% HG LEU 17 - QG1 VAL 99 9.54 +/- 0.55 15.293% * 5.7344% (0.21 0.02 0.02) = 8.106% HB3 LYS+ 32 - QG1 VAL 99 12.21 +/- 0.63 3.515% * 21.2292% (0.79 0.02 0.02) = 6.897% HD3 LYS+ 60 - QG1 VAL 99 10.71 +/- 0.85 8.665% * 4.5511% (0.17 0.02 0.02) = 3.645% HG3 LYS+ 78 - QG1 VAL 99 14.12 +/- 1.07 1.595% * 6.3941% (0.24 0.02 0.02) = 0.943% HD3 LYS+ 81 - QG1 VAL 99 16.87 +/- 1.12 0.538% * 3.5484% (0.13 0.02 0.02) = 0.177% HG2 LYS+ 110 - QG1 VAL 99 22.97 +/- 2.85 0.117% * 13.9486% (0.52 0.02 0.02) = 0.151% 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 = 0.0963, support = 0.0111, residual support = 0.0111: HG12 ILE 29 - QG1 VAL 99 5.69 +/- 0.50 73.495% * 4.4849% (0.17 0.02 0.02) = 55.275% kept HB ILE 19 - QG1 VAL 99 8.35 +/- 0.82 7.877% * 13.0316% (0.51 0.02 0.02) = 17.214% HB3 PRO 52 - QG1 VAL 99 8.96 +/- 0.44 5.526% * 7.5604% (0.29 0.02 0.02) = 7.006% HG LEU 17 - QG1 VAL 99 9.54 +/- 0.55 3.298% * 12.2182% (0.47 0.02 0.02) = 6.756% HD3 LYS+ 32 - QG1 VAL 99 10.21 +/- 0.78 2.341% * 10.5984% (0.41 0.02 0.02) = 4.161% QB ALA 42 - QG1 VAL 99 9.15 +/- 0.84 4.614% * 4.4849% (0.17 0.02 0.02) = 3.470% HD3 LYS+ 60 - QG1 VAL 99 10.71 +/- 0.85 1.909% * 10.5984% (0.41 0.02 0.02) = 3.393% HB3 LYS+ 32 - QG1 VAL 99 12.21 +/- 0.63 0.770% * 19.4408% (0.76 0.02 0.02) = 2.511% HD3 LYS+ 81 - QG1 VAL 99 16.87 +/- 1.12 0.116% * 9.0314% (0.35 0.02 0.02) = 0.176% HG2 LYS+ 110 - QG1 VAL 99 22.97 +/- 2.85 0.025% * 5.0231% (0.20 0.02 0.02) = 0.021% HB3 LEU 90 - QG1 VAL 99 21.12 +/- 1.19 0.030% * 3.5279% (0.14 0.02 0.02) = 0.018% Distance limit 5.47 A violated in 13 structures by 0.34 A, eliminated. Peak unassigned. Peak 3004 (1.46, 0.73, 23.14 ppm): 22 chemical-shift based assignments, quality = 0.27, support = 3.48, residual support = 50.4: * O T HB3 LYS+ 44 - HG3 LYS+ 44 2.66 +/- 0.22 56.184% * 64.7914% (0.32 4.06 58.85) = 85.569% kept HG2 PRO 59 - QG2 VAL 65 3.16 +/- 0.44 24.574% * 24.4303% (0.94 0.51 0.38) = 14.112% HG13 ILE 48 - QG2 VAL 65 3.90 +/- 0.51 7.335% * 1.0032% (0.99 0.02 0.70) = 0.173% T HB3 LYS+ 44 - QG2 VAL 65 4.33 +/- 0.88 7.473% * 0.3422% (0.34 0.02 0.02) = 0.060% HB3 LEU 67 - HG3 LYS+ 44 4.92 +/- 1.10 3.131% * 0.8114% (0.80 0.02 0.02) = 0.060% HB3 LEU 67 - QG2 VAL 65 5.61 +/- 0.46 0.774% * 0.8702% (0.86 0.02 0.40) = 0.016% HG13 ILE 48 - HG3 LYS+ 44 6.85 +/- 0.53 0.230% * 0.9354% (0.92 0.02 0.02) = 0.005% HG3 LYS+ 60 - QG2 VAL 65 7.49 +/- 0.53 0.121% * 0.9489% (0.94 0.02 0.12) = 0.003% HG3 PRO 52 - QG2 VAL 65 8.73 +/- 0.38 0.048% * 0.9260% (0.92 0.02 0.02) = 0.001% HG2 PRO 59 - HG3 LYS+ 44 9.04 +/- 0.48 0.041% * 0.8849% (0.87 0.02 0.02) = 0.001% HG3 LYS+ 60 - HG3 LYS+ 44 11.59 +/- 0.64 0.009% * 0.8849% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 55 - QG2 VAL 65 9.63 +/- 1.00 0.035% * 0.1548% (0.15 0.02 0.02) = 0.000% HG3 ARG+ 22 - QG2 VAL 65 9.83 +/- 0.52 0.024% * 0.1548% (0.15 0.02 0.02) = 0.000% QB ALA 70 - QG2 VAL 65 11.50 +/- 0.24 0.009% * 0.3096% (0.31 0.02 0.02) = 0.000% HG3 PRO 52 - HG3 LYS+ 44 14.32 +/- 0.73 0.003% * 0.8635% (0.85 0.02 0.02) = 0.000% QB ALA 70 - HG3 LYS+ 44 12.72 +/- 0.94 0.005% * 0.2887% (0.29 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG3 LYS+ 44 14.84 +/- 1.19 0.002% * 0.1443% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 55 - HG3 LYS+ 44 16.92 +/- 1.46 0.001% * 0.1443% (0.14 0.02 0.02) = 0.000% HG LEU 90 - QG2 VAL 65 22.49 +/- 1.40 0.000% * 0.3765% (0.37 0.02 0.02) = 0.000% HG LEU 90 - HG3 LYS+ 44 26.19 +/- 1.66 0.000% * 0.3511% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG2 VAL 65 25.19 +/- 3.43 0.000% * 0.1985% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 113 - HG3 LYS+ 44 33.71 +/- 4.58 0.000% * 0.1851% (0.18 0.02 0.02) = 0.000% Distance limit 4.93 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 = 0.89, support = 0.0192, residual support = 0.0192: QG2 VAL 65 - QG1 VAL 99 2.53 +/- 0.58 94.607% * 15.5248% (0.93 0.02 0.02) = 96.081% kept QD1 ILE 68 - QG1 VAL 99 5.69 +/- 0.76 1.756% * 14.7185% (0.88 0.02 0.57) = 1.691% QG2 ILE 101 - QG1 VAL 99 5.77 +/- 0.46 2.080% * 6.0584% (0.36 0.02 0.33) = 0.824% QG1 VAL 40 - QG1 VAL 99 6.58 +/- 0.96 0.507% * 14.2360% (0.85 0.02 0.02) = 0.472% HG3 LYS+ 44 - QG1 VAL 99 6.50 +/- 1.29 0.443% * 16.2665% (0.97 0.02 0.02) = 0.472% HG3 LYS+ 66 - QG1 VAL 99 7.16 +/- 0.68 0.233% * 16.2665% (0.97 0.02 0.02) = 0.248% QG2 ILE 48 - QG1 VAL 99 7.35 +/- 0.49 0.221% * 9.5715% (0.57 0.02 0.02) = 0.139% HG LEU 74 - QG1 VAL 99 7.88 +/- 0.76 0.152% * 7.3579% (0.44 0.02 0.02) = 0.073% Distance limit 3.89 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. 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) 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 = 0.742, support = 1.82, residual support = 38.8: * QD1 LEU 23 - QG1 VAL 99 2.85 +/- 0.54 46.202% * 98.1160% (0.75 1.83 39.12) = 99.260% kept T QD1 ILE 101 - QG1 VAL 99 2.70 +/- 0.40 53.797% * 0.6279% (0.44 0.02 0.33) = 0.740% QG2 VAL 122 - QG1 VAL 99 33.73 +/- 8.85 0.000% * 1.2561% (0.88 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3025 (0.57, 0.73, 23.12 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 3.87, residual support = 17.0: T QD1 ILE 101 - QG2 VAL 65 2.09 +/- 0.36 99.123% * 96.2458% (0.47 3.87 17.01) = 99.993% kept QD1 LEU 23 - QG2 VAL 65 5.00 +/- 0.76 0.783% * 0.7428% (0.70 0.02 0.02) = 0.006% T QD1 ILE 101 - HG3 LYS+ 44 7.50 +/- 0.48 0.076% * 0.4970% (0.47 0.02 0.02) = 0.000% QD1 LEU 23 - HG3 LYS+ 44 9.52 +/- 0.98 0.018% * 0.7414% (0.70 0.02 0.02) = 0.000% QG2 VAL 122 - QG2 VAL 65 32.96 +/- 8.50 0.000% * 0.8873% (0.84 0.02 0.02) = 0.000% QG2 VAL 122 - HG3 LYS+ 44 41.81 +/-10.79 0.000% * 0.8857% (0.84 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 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 2.66 +/- 0.65 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 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 = 0.84, support = 0.749, residual support = 2.04: T QG2 VAL 47 - QG2 VAL 65 3.02 +/- 0.42 96.124% * 97.4112% (0.84 0.75 2.04) = 99.893% kept * T QG2 VAL 47 - HG3 LYS+ 44 5.46 +/- 0.79 3.876% * 2.5888% (0.84 0.02 19.26) = 0.107% Reference assignment eliminated. Distance limit 4.84 A violated in 0 structures by 0.00 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 = 3.36, residual support = 22.8: HA THR 39 - HA THR 79 3.38 +/- 0.30 99.946% * 97.4842% (0.52 3.36 22.84) = 100.000% kept HA LYS+ 20 - HA THR 79 14.63 +/- 0.38 0.017% * 0.9886% (0.89 0.02 0.02) = 0.000% HA VAL 99 - HA THR 79 13.84 +/- 0.48 0.025% * 0.2749% (0.25 0.02 0.02) = 0.000% HA THR 61 - HA THR 79 17.31 +/- 0.42 0.006% * 0.4137% (0.37 0.02 0.02) = 0.000% HA2 GLY 30 - HA THR 79 19.76 +/- 0.56 0.003% * 0.6686% (0.60 0.02 0.02) = 0.000% HA GLN 16 - HA THR 79 19.99 +/- 0.45 0.003% * 0.1701% (0.15 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 3070 (4.49, 5.37, 60.01 ppm): 9 chemical-shift based assignments, quality = 0.821, support = 3.0, residual support = 29.7: * O HB THR 79 - HA THR 79 3.05 +/- 0.02 98.728% * 96.4325% (0.82 3.00 29.69) = 99.990% kept HA SER 77 - HA THR 79 6.35 +/- 0.14 1.227% * 0.7697% (0.98 0.02 0.02) = 0.010% HB THR 46 - HA THR 79 11.39 +/- 0.41 0.037% * 0.2140% (0.27 0.02 0.02) = 0.000% HA LYS+ 32 - HA THR 79 16.64 +/- 0.44 0.004% * 0.5287% (0.68 0.02 0.02) = 0.000% HA ILE 100 - HA THR 79 17.83 +/- 0.56 0.003% * 0.2376% (0.30 0.02 0.02) = 0.000% HA GLN 102 - HA THR 79 21.09 +/- 0.68 0.001% * 0.2376% (0.30 0.02 0.02) = 0.000% HA LYS+ 55 - HA THR 79 24.25 +/- 1.18 0.000% * 0.4358% (0.56 0.02 0.02) = 0.000% HA CYS 123 - HA THR 79 58.20 +/-14.77 0.000% * 0.7697% (0.98 0.02 0.02) = 0.000% HA MET 126 - HA THR 79 65.34 +/-16.81 0.000% * 0.3746% (0.48 0.02 0.02) = 0.000% Distance limit 4.58 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 = 3.31, residual support = 29.7: * O QG2 THR 79 - HA THR 79 2.31 +/- 0.11 99.891% * 99.3673% (0.89 3.31 29.69) = 100.000% kept QG2 THR 95 - HA THR 79 7.38 +/- 0.50 0.108% * 0.2472% (0.37 0.02 0.02) = 0.000% QG2 THR 61 - HA THR 79 16.38 +/- 0.47 0.001% * 0.2927% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA THR 79 39.13 +/- 4.47 0.000% * 0.0928% (0.14 0.02 0.02) = 0.000% Distance limit 4.59 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 = 3.48, residual support = 24.7: * O HN VAL 80 - HA THR 79 2.38 +/- 0.04 99.643% * 98.6427% (0.52 3.48 24.66) = 99.998% kept HN THR 39 - HA THR 79 6.21 +/- 0.33 0.345% * 0.5539% (0.51 0.02 22.84) = 0.002% HN VAL 73 - HA THR 79 11.88 +/- 0.73 0.007% * 0.5987% (0.55 0.02 0.02) = 0.000% HN LYS+ 20 - HA THR 79 12.06 +/- 0.52 0.006% * 0.2047% (0.19 0.02 0.02) = 0.000% Distance limit 5.25 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 = 0.271, support = 3.64, residual support = 13.3: * O HN ARG+ 22 - HA PHE 21 2.22 +/- 0.01 79.588% * 94.5487% (0.27 3.65 13.30) = 99.823% kept HN MET 97 - HA PHE 21 3.48 +/- 0.18 5.556% * 1.6181% (0.85 0.02 0.54) = 0.119% O HN PHE 21 - HA PHE 21 2.94 +/- 0.00 14.754% * 0.2878% (0.15 0.02 27.51) = 0.056% HN ILE 19 - HA PHE 21 8.16 +/- 0.07 0.032% * 1.8488% (0.97 0.02 4.05) = 0.001% HN LEU 17 - HA PHE 21 8.57 +/- 0.16 0.024% * 1.2813% (0.67 0.02 0.02) = 0.000% HN THR 96 - HA PHE 21 7.73 +/- 0.19 0.045% * 0.4153% (0.22 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.172, support = 3.45, residual support = 23.7: * QG2 VAL 99 - HA PHE 21 2.61 +/- 0.13 98.229% * 86.2729% (0.17 3.45 23.69) = 99.967% kept QD1 LEU 17 - HA PHE 21 5.48 +/- 0.11 1.187% * 1.7969% (0.62 0.02 0.02) = 0.025% QG2 ILE 29 - HA PHE 21 6.30 +/- 0.09 0.504% * 1.1624% (0.40 0.02 37.99) = 0.007% HG12 ILE 68 - HA PHE 21 10.21 +/- 0.23 0.029% * 1.5587% (0.54 0.02 0.02) = 0.001% QG2 VAL 80 - HA PHE 21 10.41 +/- 0.32 0.026% * 1.2343% (0.42 0.02 0.02) = 0.000% QG2 VAL 73 - HA PHE 21 11.33 +/- 0.77 0.016% * 1.2343% (0.42 0.02 0.02) = 0.000% QG2 VAL 62 - HA PHE 21 12.79 +/- 0.45 0.007% * 1.4388% (0.50 0.02 0.02) = 0.000% QG1 VAL 105 - HA PHE 21 16.82 +/- 1.59 0.002% * 1.7929% (0.62 0.02 0.02) = 0.000% QG2 VAL 105 - HA PHE 21 18.31 +/- 1.57 0.001% * 1.7929% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA PHE 21 31.74 +/- 4.15 0.000% * 1.4388% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA PHE 21 43.46 +/- 9.78 0.000% * 0.2772% (0.10 0.02 0.02) = 0.000% Distance limit 4.88 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 = 0.657, support = 4.88, residual support = 28.8: * O HN ILE 29 - HA ASP- 28 2.51 +/- 0.01 98.522% * 99.8173% (0.66 4.88 28.84) = 99.997% kept HN LEU 23 - HA ASP- 28 5.10 +/- 0.24 1.478% * 0.1827% (0.29 0.02 1.26) = 0.003% Distance limit 4.22 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 = 0.75, residual support = 1.5: * T HA ARG+ 22 - HA ASP- 28 4.10 +/- 0.10 100.000% *100.0000% (0.68 0.75 1.50) = 100.000% kept Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 3165 (2.38, 5.97, 53.61 ppm): 6 chemical-shift based assignments, quality = 0.683, support = 3.0, residual support = 40.2: * O T HB3 ASP- 28 - HA ASP- 28 2.58 +/- 0.18 99.913% * 97.8547% (0.68 3.00 40.21) = 100.000% kept HB3 GLU- 50 - HA ASP- 28 9.02 +/- 0.47 0.060% * 0.6130% (0.64 0.02 0.02) = 0.000% HG3 GLU- 50 - HA ASP- 28 11.22 +/- 1.08 0.025% * 0.1965% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 78 - HA ASP- 28 18.97 +/- 0.68 0.001% * 0.7067% (0.74 0.02 0.02) = 0.000% HB2 GLU- 64 - HA ASP- 28 18.87 +/- 0.60 0.001% * 0.1238% (0.13 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 28 34.20 +/- 5.37 0.000% * 0.5053% (0.53 0.02 0.02) = 0.000% Distance limit 5.06 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 = 40.2: * O T HB2 ASP- 28 - HA ASP- 28 2.42 +/- 0.12 99.966% * 96.3439% (0.95 3.00 40.21) = 100.000% kept HB VAL 47 - HA ASP- 28 10.53 +/- 0.97 0.019% * 0.4192% (0.62 0.02 0.02) = 0.000% HB3 LEU 43 - HA ASP- 28 11.49 +/- 0.73 0.010% * 0.1135% (0.17 0.02 0.02) = 0.000% HB2 GLU- 56 - HA ASP- 28 14.20 +/- 1.47 0.003% * 0.2432% (0.36 0.02 0.02) = 0.000% HG2 GLU- 45 - HA ASP- 28 17.14 +/- 0.95 0.001% * 0.5189% (0.77 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ASP- 28 17.70 +/- 0.45 0.001% * 0.4900% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA ASP- 28 17.94 +/- 0.63 0.001% * 0.5189% (0.77 0.02 0.02) = 0.000% HB VAL 105 - HA ASP- 28 23.86 +/- 2.28 0.000% * 0.3930% (0.58 0.02 0.02) = 0.000% HB VAL 87 - HA ASP- 28 21.17 +/- 0.92 0.000% * 0.2210% (0.33 0.02 0.02) = 0.000% HG2 PRO 104 - HA ASP- 28 23.07 +/- 1.27 0.000% * 0.1443% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 28 34.20 +/- 5.37 0.000% * 0.5940% (0.88 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 3167 (8.88, 5.57, 52.75 ppm): 3 chemical-shift based assignments, quality = 0.431, support = 5.9, residual support = 34.4: * O HN ILE 68 - HA LEU 67 2.22 +/- 0.02 99.969% * 99.2747% (0.43 5.90 34.37) = 100.000% kept HN GLN 102 - HA LEU 67 8.64 +/- 0.44 0.030% * 0.1323% (0.17 0.02 0.02) = 0.000% HN ASP- 36 - HA LEU 67 18.08 +/- 0.37 0.000% * 0.5930% (0.76 0.02 0.02) = 0.000% Distance limit 4.39 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 = 6.5, residual support = 129.1: * O T HB2 LEU 67 - HA LEU 67 2.73 +/- 0.14 96.608% * 99.5300% (0.84 6.50 129.12) = 99.993% kept HG12 ILE 100 - HA LEU 67 5.65 +/- 1.33 3.267% * 0.1896% (0.52 0.02 8.27) = 0.006% HB3 ARG+ 22 - HA LEU 67 8.57 +/- 0.90 0.125% * 0.2804% (0.77 0.02 0.02) = 0.000% Distance limit 5.01 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 = 0.791, support = 6.5, residual support = 129.1: * QD1 LEU 67 - HA LEU 67 1.94 +/- 0.11 98.945% * 97.7554% (0.79 6.50 129.12) = 99.998% kept HG12 ILE 68 - HA LEU 67 4.34 +/- 0.23 0.856% * 0.1900% (0.50 0.02 34.37) = 0.002% QG1 VAL 47 - HA LEU 67 6.11 +/- 0.33 0.114% * 0.2803% (0.74 0.02 0.02) = 0.000% QG2 VAL 40 - HA LEU 67 6.75 +/- 0.38 0.059% * 0.2565% (0.67 0.02 0.02) = 0.000% QG1 VAL 80 - HA LEU 67 8.64 +/- 0.96 0.017% * 0.1380% (0.36 0.02 0.02) = 0.000% QG2 VAL 80 - HA LEU 67 10.39 +/- 0.59 0.004% * 0.2565% (0.67 0.02 0.02) = 0.000% QD1 LEU 17 - HA LEU 67 10.93 +/- 0.15 0.003% * 0.0933% (0.25 0.02 0.02) = 0.000% QG1 VAL 105 - HA LEU 67 13.70 +/- 1.05 0.001% * 0.0837% (0.22 0.02 0.02) = 0.000% QG2 VAL 105 - HA LEU 67 15.45 +/- 1.08 0.000% * 0.1036% (0.27 0.02 0.02) = 0.000% QG2 VAL 87 - HA LEU 67 18.83 +/- 0.46 0.000% * 0.2565% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA LEU 67 29.71 +/- 3.68 0.000% * 0.2171% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LEU 67 42.61 +/-10.02 0.000% * 0.3175% (0.83 0.02 0.02) = 0.000% QG2 VAL 125 - HA LEU 67 47.65 +/-13.49 0.000% * 0.0518% (0.14 0.02 0.02) = 0.000% Distance limit 4.38 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) 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) 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 = 0.838, support = 6.04, residual support = 152.4: * O HB ILE 101 - QG2 ILE 101 2.12 +/- 0.01 99.946% * 96.6054% (0.84 6.04 152.44) = 100.000% kept HB3 GLU- 75 - QG2 ILE 68 8.38 +/- 0.28 0.027% * 0.1505% (0.39 0.02 0.02) = 0.000% HB VAL 62 - QG2 ILE 101 10.05 +/- 0.42 0.009% * 0.3444% (0.90 0.02 0.02) = 0.000% HB ILE 101 - QG2 ILE 68 10.85 +/- 0.41 0.006% * 0.1561% (0.41 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 ILE 101 12.76 +/- 0.32 0.002% * 0.3086% (0.81 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 ILE 101 12.28 +/- 0.46 0.003% * 0.2165% (0.57 0.02 0.02) = 0.000% HB VAL 62 - QG2 ILE 68 12.42 +/- 0.67 0.003% * 0.1679% (0.44 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 ILE 101 19.94 +/- 3.45 0.000% * 0.2614% (0.68 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 ILE 68 15.58 +/- 0.42 0.001% * 0.1055% (0.28 0.02 0.02) = 0.000% HG2 GLN 16 - QG2 ILE 68 16.51 +/- 1.03 0.000% * 0.0985% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 ILE 101 18.35 +/- 2.49 0.000% * 0.1217% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 ILE 101 17.44 +/- 2.04 0.000% * 0.0992% (0.26 0.02 0.02) = 0.000% HG2 GLN 16 - QG2 ILE 101 19.23 +/- 1.17 0.000% * 0.2020% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 ILE 101 16.79 +/- 2.15 0.001% * 0.0625% (0.16 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 ILE 68 17.51 +/- 0.65 0.000% * 0.0847% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 ILE 68 29.52 +/- 6.10 0.000% * 0.1275% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 120 - QG2 ILE 101 32.93 +/- 8.61 0.000% * 0.2591% (0.68 0.02 0.02) = 0.000% HB VAL 125 - QG2 ILE 68 50.41 +/-15.39 0.000% * 0.0387% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 ILE 68 27.28 +/- 4.41 0.000% * 0.0484% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 ILE 68 28.03 +/- 4.71 0.000% * 0.0594% (0.16 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 ILE 101 25.22 +/- 0.51 0.000% * 0.1737% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 ILE 68 26.72 +/- 4.12 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 120 - QG2 ILE 68 41.66 +/-12.01 0.000% * 0.1264% (0.33 0.02 0.02) = 0.000% HB VAL 125 - QG2 ILE 101 42.42 +/-11.33 0.000% * 0.0795% (0.21 0.02 0.02) = 0.000% HB2 MET 118 - QG2 ILE 101 30.18 +/- 6.60 0.000% * 0.0483% (0.13 0.02 0.02) = 0.000% HB2 MET 118 - QG2 ILE 68 38.88 +/-10.16 0.000% * 0.0235% (0.06 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.917, support = 6.46, residual support = 65.5: * HN ILE 29 - QG2 ILE 29 3.54 +/- 0.03 99.476% * 99.8237% (0.92 6.46 65.51) = 99.999% kept HN LEU 23 - QG2 ILE 29 8.54 +/- 0.34 0.524% * 0.1763% (0.52 0.02 0.02) = 0.001% Distance limit 5.40 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 = 0.546, support = 5.97, residual support = 50.6: QG2 VAL 40 - HA LEU 74 3.59 +/- 0.20 93.560% * 96.2990% (0.55 5.98 50.58) = 99.976% kept HG12 ILE 68 - HA LEU 74 6.70 +/- 0.14 2.286% * 0.3859% (0.65 0.02 2.22) = 0.010% * QD1 LEU 67 - HA LEU 74 6.96 +/- 0.40 1.954% * 0.4061% (0.69 0.02 19.69) = 0.009% QG1 VAL 80 - HA LEU 74 7.62 +/- 1.23 1.515% * 0.1477% (0.25 0.02 0.02) = 0.002% QG2 VAL 80 - HA LEU 74 8.85 +/- 0.53 0.444% * 0.4766% (0.81 0.02 0.02) = 0.002% QG1 VAL 47 - HA LEU 74 11.37 +/- 0.38 0.096% * 0.3650% (0.62 0.02 0.02) = 0.000% QG2 VAL 62 - HA LEU 74 11.30 +/- 0.35 0.101% * 0.0719% (0.12 0.02 0.02) = 0.000% QD1 LEU 17 - HA LEU 74 14.18 +/- 0.29 0.025% * 0.2185% (0.37 0.02 0.02) = 0.000% QG2 VAL 87 - HA LEU 74 17.65 +/- 0.45 0.007% * 0.3223% (0.55 0.02 0.02) = 0.000% QG1 VAL 105 - HA LEU 74 17.92 +/- 1.35 0.007% * 0.1994% (0.34 0.02 0.02) = 0.000% QG2 VAL 105 - HA LEU 74 19.70 +/- 1.68 0.005% * 0.2382% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LEU 74 47.60 +/-11.22 0.000% * 0.4438% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA LEU 74 34.98 +/- 4.14 0.000% * 0.4255% (0.72 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.46 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 = 0.617, support = 0.02, residual support = 0.02: HB2 LYS+ 78 - HA LEU 74 4.19 +/- 1.00 99.783% * 15.7585% (0.62 0.02 0.02) = 99.776% kept HB3 GLU- 50 - HA LEU 74 16.87 +/- 0.85 0.074% * 21.7015% (0.85 0.02 0.02) = 0.102% HB2 GLU- 64 - HA LEU 74 16.73 +/- 0.43 0.057% * 13.9146% (0.55 0.02 0.02) = 0.050% HG3 GLU- 50 - HA LEU 74 18.15 +/- 0.89 0.041% * 17.5324% (0.69 0.02 0.02) = 0.045% HB3 ASP- 28 - HA LEU 74 18.67 +/- 0.52 0.034% * 10.2853% (0.40 0.02 0.02) = 0.022% HG3 GLU- 56 - HA LEU 74 25.01 +/- 1.45 0.009% * 3.5397% (0.14 0.02 0.02) = 0.002% HG2 PRO 112 - HA LEU 74 37.10 +/- 6.51 0.001% * 17.2680% (0.68 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 2 structures by 0.14 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3308 (4.00, 0.69, 14.32 ppm): 8 chemical-shift based assignments, quality = 0.887, support = 1.5, residual support = 25.2: * T HB THR 95 - QD1 ILE 19 3.38 +/- 1.03 98.572% * 97.0218% (0.89 1.50 25.19) = 99.985% kept HA THR 38 - QD1 ILE 19 8.50 +/- 0.33 0.958% * 1.0475% (0.72 0.02 0.02) = 0.010% HA1 GLY 92 - QD1 ILE 19 10.53 +/- 0.94 0.300% * 1.2049% (0.83 0.02 0.02) = 0.004% HA VAL 13 - QD1 ILE 19 14.37 +/- 1.21 0.045% * 0.4920% (0.34 0.02 0.02) = 0.000% HB THR 95 - QD1 ILE 68 12.47 +/- 0.73 0.094% * 0.0749% (0.05 0.02 0.02) = 0.000% HA THR 38 - QD1 ILE 68 16.16 +/- 0.82 0.021% * 0.0606% (0.04 0.02 0.02) = 0.000% HA1 GLY 92 - QD1 ILE 68 19.49 +/- 0.60 0.007% * 0.0698% (0.05 0.02 0.02) = 0.000% HA VAL 13 - QD1 ILE 68 22.75 +/- 1.64 0.003% * 0.0285% (0.02 0.02 0.02) = 0.000% Distance limit 5.45 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 = 0.195, support = 1.0, residual support = 1.0: HB2 HIS+ 98 - QD1 ILE 100 3.61 +/- 1.11 99.932% * 90.0504% (0.19 1.00 1.00) = 99.996% kept HE3 LYS+ 60 - QD1 ILE 100 14.32 +/- 1.38 0.067% * 5.5198% (0.60 0.02 0.02) = 0.004% HB2 CYS 121 - QD1 ILE 100 38.78 +/-10.19 0.000% * 4.4298% (0.48 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 2 structures by 0.05 A, kept. Not enough quality. Peak unassigned. Peak 3311 (0.83, 3.28, 50.26 ppm): 8 chemical-shift based assignments, quality = 0.966, support = 3.94, residual support = 25.7: T QD1 ILE 29 - HD2 PRO 52 2.84 +/- 0.63 99.696% * 97.4062% (0.97 3.94 25.71) = 99.999% kept QD2 LEU 17 - HD2 PRO 52 8.37 +/- 0.68 0.191% * 0.3814% (0.74 0.02 0.02) = 0.001% QD2 LEU 67 - HD2 PRO 52 9.89 +/- 0.64 0.085% * 0.1873% (0.37 0.02 0.02) = 0.000% QG1 VAL 94 - HD2 PRO 52 14.25 +/- 0.71 0.010% * 0.4721% (0.92 0.02 0.02) = 0.000% QG2 VAL 13 - HD2 PRO 52 14.81 +/- 1.93 0.010% * 0.3027% (0.59 0.02 0.02) = 0.000% T QG1 VAL 13 - HD2 PRO 52 16.24 +/- 1.91 0.006% * 0.4946% (0.97 0.02 0.02) = 0.000% QD2 LEU 90 - HD2 PRO 52 19.71 +/- 1.62 0.002% * 0.3228% (0.63 0.02 0.02) = 0.000% HG2 LYS+ 117 - HD2 PRO 52 37.94 +/- 8.23 0.000% * 0.4329% (0.85 0.02 0.02) = 0.000% Distance limit 5.28 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 = 0.893, support = 4.2, residual support = 25.7: QD1 ILE 29 - HD3 PRO 52 3.28 +/- 0.85 99.384% * 97.6664% (0.89 4.20 25.71) = 99.999% kept QD2 LEU 17 - HD3 PRO 52 8.79 +/- 0.72 0.365% * 0.2534% (0.49 0.02 0.02) = 0.001% QD2 LEU 67 - HD3 PRO 52 10.15 +/- 0.68 0.176% * 0.0953% (0.18 0.02 0.02) = 0.000% QG2 VAL 13 - HD3 PRO 52 15.14 +/- 1.92 0.032% * 0.4023% (0.77 0.02 0.02) = 0.000% QG1 VAL 13 - HD3 PRO 52 16.54 +/- 1.88 0.016% * 0.4648% (0.89 0.02 0.02) = 0.000% QG1 VAL 94 - HD3 PRO 52 14.61 +/- 0.79 0.021% * 0.3681% (0.71 0.02 0.02) = 0.000% QD2 LEU 90 - HD3 PRO 52 20.11 +/- 1.89 0.003% * 0.1980% (0.38 0.02 0.02) = 0.000% QD1 LEU 90 - HD3 PRO 52 20.86 +/- 1.90 0.003% * 0.0743% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 117 - HD3 PRO 52 37.55 +/- 8.32 0.000% * 0.4774% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.27, support = 2.51, residual support = 36.4: * O HG3 PRO 104 - HD2 PRO 104 2.44 +/- 0.25 27.818% * 72.4482% (0.37 3.44 49.75) = 73.122% kept O T HG2 PRO 112 - HD2 PRO 112 2.30 +/- 0.00 35.994% * 20.5499% (0.17 2.15 21.41) = 26.837% O T HG3 PRO 31 - HD2 PRO 31 2.30 +/- 0.00 35.950% * 0.0298% (0.03 0.02 43.55) = 0.039% HB3 GLU- 109 - HD2 PRO 112 8.39 +/- 1.61 0.200% * 0.3211% (0.28 0.02 0.02) = 0.002% T HG3 PRO 116 - HD2 PRO 112 13.33 +/- 2.49 0.020% * 0.2548% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 112 11.75 +/- 2.21 0.005% * 0.2548% (0.22 0.02 0.02) = 0.000% HB VAL 13 - HD2 PRO 31 11.44 +/- 2.58 0.008% * 0.0624% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 104 13.44 +/- 1.62 0.001% * 0.2581% (0.23 0.02 0.02) = 0.000% HB3 GLU- 109 - HD2 PRO 104 17.18 +/- 2.45 0.000% * 0.3251% (0.28 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 104 16.89 +/- 1.86 0.000% * 0.4255% (0.37 0.02 0.02) = 0.000% HB3 GLU- 56 - HD2 PRO 104 18.23 +/- 2.46 0.000% * 0.4025% (0.35 0.02 0.02) = 0.000% HB3 GLU- 56 - HD2 PRO 112 23.55 +/- 6.05 0.000% * 0.3974% (0.35 0.02 0.02) = 0.000% T HG3 PRO 104 - HD2 PRO 112 21.39 +/- 3.24 0.000% * 0.4164% (0.36 0.02 0.02) = 0.000% HB3 GLU- 56 - HD2 PRO 31 16.92 +/- 2.07 0.000% * 0.0912% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 104 17.42 +/- 1.61 0.000% * 0.1183% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 31 14.32 +/- 0.74 0.001% * 0.0268% (0.02 0.02 0.02) = 0.000% T HG3 PRO 116 - HD2 PRO 104 31.80 +/- 6.55 0.000% * 0.2581% (0.23 0.02 0.02) = 0.000% HB2 GLU- 75 - HD2 PRO 104 17.91 +/- 1.86 0.000% * 0.0656% (0.06 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 104 23.27 +/- 4.12 0.000% * 0.1933% (0.17 0.02 0.02) = 0.000% HB2 PRO 35 - HD2 PRO 31 17.96 +/- 0.18 0.000% * 0.0507% (0.04 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 31 19.77 +/- 1.14 0.000% * 0.0772% (0.07 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 112 34.14 +/- 6.06 0.000% * 0.4201% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 112 24.74 +/- 5.11 0.000% * 0.1168% (0.10 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 31 25.50 +/- 0.78 0.000% * 0.0964% (0.08 0.02 0.02) = 0.000% HB2 PRO 35 - HD2 PRO 104 32.37 +/- 1.65 0.000% * 0.2238% (0.20 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 104 36.44 +/- 1.98 0.000% * 0.3407% (0.30 0.02 0.02) = 0.000% T HG3 PRO 31 - HD2 PRO 104 31.70 +/- 1.33 0.000% * 0.1313% (0.12 0.02 0.02) = 0.000% HG3 PRO 104 - HD2 PRO 31 30.36 +/- 1.59 0.000% * 0.0955% (0.08 0.02 0.02) = 0.000% HB VAL 13 - HD2 PRO 104 37.04 +/- 2.21 0.000% * 0.2752% (0.24 0.02 0.02) = 0.000% HB2 GLU- 75 - HD2 PRO 112 33.60 +/- 5.12 0.000% * 0.0648% (0.06 0.02 0.02) = 0.000% HB3 GLU- 109 - HD2 PRO 31 33.43 +/- 4.41 0.000% * 0.0737% (0.06 0.02 0.02) = 0.000% HB2 GLU- 75 - HD2 PRO 31 24.32 +/- 0.47 0.000% * 0.0149% (0.01 0.02 0.02) = 0.000% HB VAL 13 - HD2 PRO 112 44.26 +/- 6.39 0.000% * 0.2718% (0.24 0.02 0.02) = 0.000% HG3 PRO 31 - HD2 PRO 112 38.06 +/- 5.16 0.000% * 0.1297% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 31 33.80 +/- 4.49 0.000% * 0.0585% (0.05 0.02 0.02) = 0.000% HB2 PRO 35 - HD2 PRO 112 41.82 +/- 4.59 0.000% * 0.2210% (0.19 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 112 47.55 +/- 4.96 0.000% * 0.3364% (0.29 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 31 36.89 +/- 5.85 0.000% * 0.0438% (0.04 0.02 0.02) = 0.000% T HG3 PRO 116 - HD2 PRO 31 41.46 +/- 8.13 0.000% * 0.0585% (0.05 0.02 0.02) = 0.000% Distance limit 4.00 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 = 3.0, residual support = 19.7: * O T HA1 GLY 58 - HD3 PRO 59 2.17 +/- 0.26 99.930% * 91.6536% (0.48 3.00 19.70) = 99.999% kept HB2 GLU- 50 - HD3 PRO 59 8.80 +/- 0.87 0.036% * 0.7028% (0.56 0.02 0.02) = 0.000% HB2 PRO 52 - HD3 PRO 59 10.32 +/- 0.47 0.013% * 0.8396% (0.66 0.02 0.02) = 0.000% HG3 GLN 102 - HD3 PRO 59 11.35 +/- 0.78 0.009% * 0.8121% (0.64 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 59 12.04 +/- 0.76 0.004% * 0.6738% (0.53 0.02 0.02) = 0.000% HG3 MET 97 - HD3 PRO 59 13.93 +/- 0.90 0.002% * 0.6110% (0.48 0.02 0.02) = 0.000% HG3 GLU- 109 - HD3 PRO 59 18.88 +/- 3.24 0.001% * 0.8396% (0.66 0.02 0.02) = 0.000% HG3 GLU- 107 - HD3 PRO 59 17.86 +/- 3.84 0.003% * 0.1298% (0.10 0.02 0.02) = 0.000% HG3 GLN 16 - HD3 PRO 59 18.85 +/- 1.57 0.000% * 0.6110% (0.48 0.02 0.02) = 0.000% HG3 GLU- 10 - HD3 PRO 59 18.90 +/- 3.28 0.000% * 0.5780% (0.46 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 PRO 59 21.40 +/- 0.65 0.000% * 0.7546% (0.60 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 PRO 59 24.95 +/- 4.65 0.000% * 0.8409% (0.66 0.02 0.02) = 0.000% HB3 ASN 15 - HD3 PRO 59 21.58 +/- 1.47 0.000% * 0.4427% (0.35 0.02 0.02) = 0.000% HG3 MET 126 - HD3 PRO 59 55.39 +/-12.70 0.000% * 0.5104% (0.40 0.02 0.02) = 0.000% Distance limit 5.23 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 = 19.7: * O HA2 GLY 58 - HD2 PRO 59 3.39 +/- 0.68 99.947% * 97.6196% (0.75 2.76 19.70) = 100.000% kept HE3 LYS+ 32 - HD2 PRO 59 13.13 +/- 1.09 0.050% * 0.6989% (0.74 0.02 0.02) = 0.000% HE3 LYS+ 111 - HD2 PRO 59 24.43 +/- 4.23 0.002% * 0.6185% (0.65 0.02 0.02) = 0.000% HB3 ASN 89 - HD2 PRO 59 28.50 +/- 2.72 0.000% * 0.5178% (0.55 0.02 0.02) = 0.000% HB2 ASN 119 - HD2 PRO 59 38.22 +/- 7.43 0.000% * 0.3471% (0.37 0.02 0.02) = 0.000% HB3 ASN 119 - HD2 PRO 59 39.37 +/- 7.66 0.000% * 0.1982% (0.21 0.02 0.02) = 0.000% Distance limit 5.25 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 = 0.826, support = 4.24, residual support = 19.7: * T QD2 LEU 74 - HB3 LEU 67 2.01 +/- 0.23 99.586% * 99.8045% (0.83 4.24 19.69) = 99.999% kept T QD2 LEU 43 - HB3 LEU 67 5.66 +/- 1.12 0.414% * 0.1955% (0.34 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3324 (0.46, 1.21, 46.82 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 1.61, residual support = 19.7: * T QD2 LEU 74 - HB2 LEU 67 3.42 +/- 0.24 93.988% * 99.3486% (0.87 1.61 19.69) = 99.958% kept T QD2 LEU 43 - HB2 LEU 67 5.80 +/- 0.95 6.012% * 0.6514% (0.46 0.02 0.02) = 0.042% Distance limit 5.50 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 = 6.5, residual support = 129.1: * O T HA LEU 67 - HB2 LEU 67 2.73 +/- 0.14 100.000% *100.0000% (0.85 6.50 129.12) = 100.000% kept Distance limit 5.50 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 = 5.9, residual support = 129.1: * O T HA LEU 67 - HB3 LEU 67 2.91 +/- 0.10 100.000% *100.0000% (0.79 5.90 129.12) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3327 (1.39, 2.13, 45.41 ppm): 11 chemical-shift based assignments, quality = 0.841, support = 2.96, residual support = 11.3: * HD3 LYS+ 20 - HB2 ASP- 28 3.32 +/- 0.50 88.981% * 96.1764% (0.84 2.96 11.35) = 99.977% kept HB3 LEU 17 - HB2 ASP- 28 5.86 +/- 0.71 5.803% * 0.1270% (0.16 0.02 0.02) = 0.009% HB3 LYS+ 20 - HB2 ASP- 28 5.93 +/- 0.49 3.276% * 0.2239% (0.29 0.02 11.35) = 0.009% QB ALA 11 - HB2 ASP- 28 7.74 +/- 1.62 1.827% * 0.2474% (0.32 0.02 0.02) = 0.005% QB ALA 93 - HB2 ASP- 28 12.54 +/- 0.42 0.037% * 0.4106% (0.53 0.02 0.02) = 0.000% HG LEU 67 - HB2 ASP- 28 12.56 +/- 0.63 0.040% * 0.3816% (0.49 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 ASP- 28 15.44 +/- 0.59 0.010% * 0.7000% (0.91 0.02 0.02) = 0.000% HG13 ILE 100 - HB2 ASP- 28 15.42 +/- 0.45 0.011% * 0.4106% (0.53 0.02 0.02) = 0.000% QG2 THR 39 - HB2 ASP- 28 17.41 +/- 0.33 0.006% * 0.6058% (0.78 0.02 0.02) = 0.000% QB ALA 37 - HB2 ASP- 28 17.88 +/- 0.43 0.005% * 0.2474% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB2 ASP- 28 19.61 +/- 0.85 0.003% * 0.4692% (0.61 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 3328 (1.02, 2.13, 45.41 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 2.0, residual support = 11.3: * HG3 LYS+ 20 - HB2 ASP- 28 3.60 +/- 0.63 99.498% * 98.1710% (0.42 2.00 11.35) = 99.991% kept QG1 VAL 99 - HB2 ASP- 28 9.23 +/- 0.46 0.502% * 1.8290% (0.78 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3329 (1.39, 2.38, 45.41 ppm): 11 chemical-shift based assignments, quality = 0.841, support = 2.96, residual support = 11.3: * HD3 LYS+ 20 - HB3 ASP- 28 3.58 +/- 0.65 85.020% * 96.1764% (0.84 2.96 11.35) = 99.967% kept HB3 LEU 17 - HB3 ASP- 28 6.32 +/- 0.90 7.726% * 0.1270% (0.16 0.02 0.02) = 0.012% QB ALA 11 - HB3 ASP- 28 7.86 +/- 1.90 3.909% * 0.2474% (0.32 0.02 0.02) = 0.012% HB3 LYS+ 20 - HB3 ASP- 28 6.40 +/- 0.64 3.196% * 0.2239% (0.29 0.02 11.35) = 0.009% QB ALA 93 - HB3 ASP- 28 12.99 +/- 0.46 0.050% * 0.4106% (0.53 0.02 0.02) = 0.000% HG LEU 67 - HB3 ASP- 28 12.94 +/- 0.75 0.049% * 0.3816% (0.49 0.02 0.02) = 0.000% HG13 ILE 68 - HB3 ASP- 28 15.67 +/- 0.70 0.015% * 0.7000% (0.90 0.02 0.02) = 0.000% HG13 ILE 100 - HB3 ASP- 28 15.47 +/- 0.70 0.016% * 0.4106% (0.53 0.02 0.02) = 0.000% QG2 THR 39 - HB3 ASP- 28 17.93 +/- 0.55 0.008% * 0.6058% (0.78 0.02 0.02) = 0.000% QB ALA 37 - HB3 ASP- 28 18.40 +/- 0.75 0.007% * 0.2474% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB3 ASP- 28 20.17 +/- 0.80 0.003% * 0.4692% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3330 (1.02, 2.38, 45.41 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 2.0, residual support = 11.3: * HG3 LYS+ 20 - HB3 ASP- 28 4.06 +/- 0.69 99.145% * 99.1247% (0.64 2.00 11.35) = 99.992% kept QG1 VAL 99 - HB3 ASP- 28 9.43 +/- 0.39 0.855% * 0.8753% (0.57 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3331 (0.68, 3.46, 45.57 ppm): 9 chemical-shift based assignments, quality = 0.632, support = 1.5, residual support = 6.0: * T QG2 ILE 68 - HA1 GLY 71 2.82 +/- 0.20 99.667% * 92.0742% (0.63 1.50 6.00) = 99.998% kept T QG2 THR 96 - HA1 GLY 71 7.63 +/- 0.39 0.290% * 0.4272% (0.22 0.02 0.02) = 0.001% QG2 VAL 94 - HA1 GLY 71 12.53 +/- 0.42 0.015% * 1.2277% (0.63 0.02 0.02) = 0.000% QD1 ILE 19 - HA1 GLY 71 14.25 +/- 0.83 0.007% * 1.1848% (0.61 0.02 0.02) = 0.000% T QG2 ILE 101 - HA1 GLY 71 14.19 +/- 0.52 0.007% * 0.9763% (0.50 0.02 0.02) = 0.000% T QG1 VAL 65 - HA1 GLY 71 13.86 +/- 0.52 0.007% * 0.6589% (0.34 0.02 0.02) = 0.000% QG1 VAL 62 - HA1 GLY 71 15.68 +/- 0.83 0.004% * 0.9572% (0.49 0.02 0.02) = 0.000% HG12 ILE 19 - HA1 GLY 71 16.81 +/- 0.74 0.002% * 1.2414% (0.64 0.02 0.02) = 0.000% QG2 ILE 48 - HA1 GLY 71 18.82 +/- 0.46 0.001% * 1.2525% (0.64 0.02 0.02) = 0.000% Distance limit 5.44 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 = 0.153, support = 4.97, residual support = 195.2: * O T HG LEU 43 - HB2 LEU 43 2.57 +/- 0.24 98.949% * 84.2467% (0.15 4.97 195.23) = 99.994% kept HB ILE 19 - HB2 LEU 43 7.40 +/- 0.61 0.277% * 0.3827% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 32 - HB2 LEU 43 9.66 +/- 0.91 0.053% * 1.8664% (0.84 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB2 LEU 74 8.59 +/- 0.80 0.141% * 0.5267% (0.24 0.02 0.02) = 0.001% HB ILE 68 - HB2 LEU 74 7.19 +/- 0.36 0.267% * 0.2458% (0.11 0.02 2.22) = 0.001% T HG LEU 43 - HB2 LEU 74 7.43 +/- 0.48 0.185% * 0.2458% (0.11 0.02 0.02) = 0.001% HB3 LYS+ 32 - HB2 LEU 43 11.15 +/- 0.54 0.019% * 1.6154% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LEU 43 11.72 +/- 1.04 0.020% * 0.7258% (0.33 0.02 0.02) = 0.000% HG LEU 17 - HB2 LEU 43 11.11 +/- 0.68 0.020% * 0.3387% (0.15 0.02 0.02) = 0.000% HB ILE 68 - HB2 LEU 43 11.14 +/- 0.43 0.019% * 0.3387% (0.15 0.02 0.02) = 0.000% HB ILE 19 - HB2 LEU 74 10.91 +/- 0.49 0.021% * 0.2777% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 43 15.54 +/- 0.82 0.003% * 1.6776% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LEU 74 15.10 +/- 0.70 0.003% * 1.3543% (0.61 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 LEU 43 12.20 +/- 0.53 0.011% * 0.2984% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LEU 74 16.60 +/- 0.28 0.002% * 1.1721% (0.53 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 LEU 74 12.64 +/- 0.23 0.008% * 0.2165% (0.10 0.02 0.02) = 0.000% T HB3 PRO 52 - HB2 LEU 74 18.90 +/- 0.60 0.001% * 1.2172% (0.55 0.02 0.02) = 0.000% HG LEU 17 - HB2 LEU 74 15.23 +/- 0.37 0.003% * 0.2458% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 43 32.33 +/- 3.72 0.000% * 1.4043% (0.63 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 74 33.31 +/- 3.81 0.000% * 1.0190% (0.46 0.02 0.02) = 0.000% HB VAL 122 - HB2 LEU 43 52.01 +/-12.32 0.000% * 0.3387% (0.15 0.02 0.02) = 0.000% HB VAL 122 - HB2 LEU 74 53.80 +/-13.66 0.000% * 0.2458% (0.11 0.02 0.02) = 0.000% Distance limit 5.30 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 = 4.97, residual support = 176.6: * O QD2 LEU 74 - HB3 LEU 74 2.76 +/- 0.36 97.428% * 99.7518% (0.82 4.97 176.65) = 99.993% kept QD2 LEU 43 - HB3 LEU 74 5.72 +/- 1.06 2.572% * 0.2482% (0.51 0.02 0.02) = 0.007% Distance limit 5.25 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 = 5.57, residual support = 176.6: * O QD1 LEU 74 - HB3 LEU 74 2.43 +/- 0.28 100.000% *100.0000% (0.81 5.57 176.65) = 100.000% kept Distance limit 5.49 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 = 0.509, support = 4.96, residual support = 38.0: * QD PHE 21 - HB ILE 29 2.43 +/- 0.53 99.709% * 98.7589% (0.51 4.96 37.99) = 100.000% kept QD PHE 21 - HB2 LEU 23 7.30 +/- 0.42 0.262% * 0.0936% (0.12 0.02 2.10) = 0.000% HD22 ASN 15 - HB ILE 29 12.77 +/- 1.77 0.026% * 0.6652% (0.85 0.02 0.02) = 0.000% HD22 ASN 15 - HB2 LEU 23 18.79 +/- 2.02 0.003% * 0.1564% (0.20 0.02 0.02) = 0.000% HD21 ASN 119 - HB ILE 29 46.93 +/- 9.29 0.000% * 0.2639% (0.34 0.02 0.02) = 0.000% HD21 ASN 119 - HB2 LEU 23 42.12 +/- 9.24 0.000% * 0.0620% (0.08 0.02 0.02) = 0.000% Distance limit 5.27 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 = 3.31, residual support = 27.5: * O HA PHE 21 - HB3 PHE 21 2.68 +/- 0.06 100.000% *100.0000% (0.14 3.31 27.51) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3338 (5.29, 2.97, 39.90 ppm): 1 chemical-shift based assignment, quality = 0.102, support = 2.69, residual support = 27.5: * O HA PHE 21 - HB2 PHE 21 3.05 +/- 0.02 100.000% *100.0000% (0.10 2.69 27.51) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3339 (7.43, 2.28, 37.56 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 1.1, residual support = 7.1: HN THR 61 - HG2 GLU- 64 4.37 +/- 0.91 41.855% * 62.3602% (0.41 2.03 13.06) = 54.392% kept * HN GLU- 64 - HG2 GLU- 64 4.07 +/- 0.56 58.145% * 37.6398% (0.08 5.96 48.28) = 45.608% Reference assignment eliminated. Distance limit 5.50 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 = 0.918, support = 4.39, residual support = 13.0: HN THR 61 - HB3 GLU- 64 2.70 +/- 0.55 67.804% * 99.6441% (0.92 4.40 13.06) = 99.942% kept * O HN GLU- 64 - HB3 GLU- 64 3.08 +/- 0.33 32.150% * 0.1225% (0.25 0.02 48.28) = 0.058% HN GLU- 64 - HB3 GLU- 75 9.87 +/- 0.64 0.040% * 0.0496% (0.10 0.02 0.02) = 0.000% HN THR 61 - HB3 GLU- 75 13.31 +/- 0.53 0.006% * 0.1838% (0.37 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.22 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 = 2.56, residual support = 29.1: O HN GLU- 75 - HB2 GLU- 75 3.74 +/- 0.08 96.726% * 91.4998% (0.33 2.56 29.13) = 99.986% kept HN GLU- 75 - HB VAL 73 6.73 +/- 0.59 3.259% * 0.3678% (0.17 0.02 0.02) = 0.014% HN GLY 26 - HB2 GLU- 75 20.32 +/- 0.44 0.004% * 0.7152% (0.33 0.02 0.02) = 0.000% HN GLY 26 - HB VAL 73 18.50 +/- 0.86 0.007% * 0.3678% (0.17 0.02 0.02) = 0.000% HN SER 88 - HB2 GLU- 75 25.48 +/- 1.44 0.001% * 1.0789% (0.50 0.02 0.02) = 0.000% HN SER 88 - HB VAL 73 26.82 +/- 1.46 0.001% * 0.5548% (0.26 0.02 0.02) = 0.000% HN LYS+ 110 - HB2 GLU- 75 30.55 +/- 3.31 0.000% * 0.8543% (0.40 0.02 0.02) = 0.000% HN LYS+ 110 - HB VAL 73 30.88 +/- 3.98 0.001% * 0.4393% (0.20 0.02 0.02) = 0.000% HN VAL 122 - HB2 GLU- 75 52.14 +/-13.31 0.000% * 1.8679% (0.87 0.02 0.02) = 0.000% HN CYS 121 - HB2 GLU- 75 49.69 +/-12.66 0.000% * 0.8543% (0.40 0.02 0.02) = 0.000% HN CYS 121 - HB VAL 73 50.38 +/-13.62 0.000% * 0.4393% (0.20 0.02 0.02) = 0.000% HN VAL 122 - HB VAL 73 52.93 +/-14.34 0.000% * 0.9606% (0.45 0.02 0.02) = 0.000% Reference assignment not found: HN GLU- 75 - HB3 GLU- 75 Distance limit 5.23 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 = 0.382, support = 2.75, residual support = 11.5: O HA GLU- 10 - HB3 GLU- 10 2.97 +/- 0.07 18.000% * 83.1041% (0.41 2.96 12.39) = 92.995% kept O T HA GLU- 75 - HB3 GLU- 75 2.55 +/- 0.06 44.808% * 2.3644% (0.03 1.00 29.13) = 6.586% O T HA GLU- 107 - HB3 GLU- 107 2.69 +/- 0.22 34.393% * 0.1714% (0.13 0.02 10.18) = 0.366% HA ALA 11 - HB3 GLU- 10 4.86 +/- 0.43 1.136% * 0.3861% (0.28 0.02 5.70) = 0.027% T HA LYS+ 108 - HB3 GLU- 107 5.17 +/- 0.45 0.782% * 0.3027% (0.22 0.02 3.81) = 0.015% HA ASN 76 - HB3 GLU- 75 5.69 +/- 0.07 0.368% * 0.1032% (0.08 0.02 0.02) = 0.002% HA GLU- 12 - HB3 GLU- 10 7.16 +/- 0.88 0.134% * 0.2311% (0.17 0.02 0.02) = 0.002% T HA GLU- 10 - HB2 HIS+ 14 8.69 +/- 1.79 0.065% * 0.4216% (0.31 0.02 0.02) = 0.002% T HA GLU- 12 - HB2 HIS+ 14 7.00 +/- 0.54 0.120% * 0.1733% (0.13 0.02 0.02) = 0.001% HA ALA 11 - HB2 HIS+ 14 8.19 +/- 1.01 0.062% * 0.2896% (0.21 0.02 0.02) = 0.001% HA GLU- 109 - HB3 GLU- 107 7.62 +/- 0.73 0.079% * 0.2198% (0.16 0.02 0.02) = 0.001% HA ALA 42 - HB3 GLU- 75 8.86 +/- 0.34 0.026% * 0.1609% (0.12 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 10 13.74 +/- 3.76 0.007% * 0.5621% (0.41 0.02 0.02) = 0.000% T HA PRO 59 - HB3 GLU- 107 14.49 +/- 3.27 0.004% * 0.2715% (0.20 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 10 17.31 +/- 2.05 0.001% * 0.5041% (0.37 0.02 0.02) = 0.000% T HA GLU- 64 - HB3 GLU- 75 11.83 +/- 0.43 0.005% * 0.0424% (0.03 0.02 0.02) = 0.000% HA GLU- 54 - HB2 HIS+ 14 18.41 +/- 1.89 0.000% * 0.4216% (0.31 0.02 0.02) = 0.000% T HA PRO 59 - HB3 GLU- 75 15.04 +/- 0.52 0.001% * 0.1525% (0.11 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 10 16.94 +/- 1.78 0.001% * 0.2311% (0.17 0.02 0.02) = 0.000% T HA GLU- 64 - HB3 GLU- 107 14.98 +/- 1.92 0.002% * 0.0755% (0.06 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 107 20.94 +/- 4.75 0.000% * 0.2715% (0.20 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 10 20.52 +/- 1.00 0.000% * 0.5317% (0.39 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 10 17.81 +/- 4.10 0.001% * 0.0867% (0.06 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 75 17.11 +/- 0.33 0.000% * 0.1525% (0.11 0.02 0.02) = 0.000% T HA PRO 59 - HB3 GLU- 10 21.79 +/- 2.16 0.000% * 0.5041% (0.37 0.02 0.02) = 0.000% T HA GLU- 56 - HB3 GLU- 107 18.92 +/- 4.93 0.001% * 0.0467% (0.03 0.02 0.02) = 0.000% T HA SER 49 - HB2 HIS+ 14 22.73 +/- 2.26 0.000% * 0.3781% (0.28 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 107 23.80 +/- 4.21 0.000% * 0.3027% (0.22 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 75 17.15 +/- 0.64 0.000% * 0.0699% (0.05 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 107 32.25 +/- 6.69 0.000% * 0.1714% (0.13 0.02 0.02) = 0.000% HA ALA 42 - HB2 HIS+ 14 24.59 +/- 2.40 0.000% * 0.3988% (0.29 0.02 0.02) = 0.000% T HB3 SER 49 - HB2 HIS+ 14 22.22 +/- 2.44 0.000% * 0.1733% (0.13 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 107 23.21 +/- 4.60 0.000% * 0.1245% (0.09 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 107 25.79 +/- 3.08 0.000% * 0.2864% (0.21 0.02 0.02) = 0.000% T HA PRO 59 - HB2 HIS+ 14 26.79 +/- 1.64 0.000% * 0.3781% (0.28 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 GLU- 75 23.39 +/- 1.11 0.000% * 0.1701% (0.12 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 10 23.91 +/- 1.42 0.000% * 0.1563% (0.11 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 23.98 +/- 0.67 0.000% * 0.1701% (0.12 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 10 27.57 +/- 1.52 0.000% * 0.3409% (0.25 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 107 28.40 +/- 3.95 0.000% * 0.1836% (0.13 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 10 25.28 +/- 1.51 0.000% * 0.1402% (0.10 0.02 0.02) = 0.000% T HA GLU- 56 - HB2 HIS+ 14 22.85 +/- 2.29 0.000% * 0.0651% (0.05 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 10 34.73 +/- 4.51 0.000% * 0.5621% (0.41 0.02 0.02) = 0.000% T HA GLU- 107 - HB3 GLU- 75 25.89 +/- 2.40 0.000% * 0.0963% (0.07 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 GLU- 75 27.83 +/- 2.07 0.000% * 0.1701% (0.12 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 26.38 +/- 1.39 0.000% * 0.1168% (0.09 0.02 0.02) = 0.000% HA ASN 76 - HB2 HIS+ 14 30.23 +/- 2.07 0.000% * 0.2557% (0.19 0.02 0.02) = 0.000% T HA GLU- 75 - HB2 HIS+ 14 26.89 +/- 2.03 0.000% * 0.1172% (0.09 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 10 35.07 +/- 4.35 0.000% * 0.4081% (0.30 0.02 0.02) = 0.000% T HA GLU- 75 - HB3 GLU- 107 27.54 +/- 3.15 0.000% * 0.0842% (0.06 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 75 29.13 +/- 2.57 0.000% * 0.1235% (0.09 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 GLU- 107 34.19 +/- 4.10 0.000% * 0.3027% (0.22 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 10 34.26 +/- 3.66 0.000% * 0.3182% (0.23 0.02 0.02) = 0.000% T HA GLU- 56 - HB3 GLU- 75 22.24 +/- 1.16 0.000% * 0.0262% (0.02 0.02 0.02) = 0.000% T HA GLU- 64 - HB2 HIS+ 14 29.76 +/- 1.54 0.000% * 0.1051% (0.08 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 GLU- 75 28.44 +/- 1.30 0.000% * 0.0699% (0.05 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 HIS+ 14 39.87 +/- 3.51 0.000% * 0.4216% (0.31 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 107 36.30 +/- 3.98 0.000% * 0.2080% (0.15 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 10 48.88 +/-10.68 0.000% * 0.3182% (0.23 0.02 0.02) = 0.000% HA GLU- 109 - HB2 HIS+ 14 40.32 +/- 3.47 0.000% * 0.3061% (0.22 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 HIS+ 14 39.24 +/- 2.47 0.000% * 0.2387% (0.17 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 47.84 +/-11.43 0.000% * 0.0963% (0.07 0.02 0.02) = 0.000% HA ASN 119 - HB2 HIS+ 14 53.54 +/-11.70 0.000% * 0.2387% (0.17 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 GLU- 107 38.70 +/- 3.37 0.000% * 0.1245% (0.09 0.02 0.02) = 0.000% Distance limit 4.53 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 = 3.44, residual support = 25.1: * O HA THR 61 - HB THR 61 2.51 +/- 0.09 99.995% * 97.3213% (0.86 3.44 25.11) = 100.000% kept HA VAL 99 - HB THR 61 14.23 +/- 0.47 0.003% * 0.4822% (0.73 0.02 0.02) = 0.000% HA THR 39 - HB THR 61 16.41 +/- 0.58 0.001% * 0.6184% (0.94 0.02 0.02) = 0.000% HA LYS+ 20 - HB THR 61 21.17 +/- 0.39 0.000% * 0.5658% (0.86 0.02 0.02) = 0.000% HA2 GLY 30 - HB THR 61 21.68 +/- 0.98 0.000% * 0.6295% (0.96 0.02 0.02) = 0.000% HA GLN 16 - HB THR 61 25.49 +/- 0.76 0.000% * 0.3827% (0.58 0.02 0.02) = 0.000% Distance limit 4.17 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 = 5.58, residual support = 31.7: * HN VAL 62 - HB THR 61 2.55 +/- 0.51 99.998% * 98.8664% (0.66 5.58 31.68) = 100.000% kept HN PHE 34 - HB THR 61 20.65 +/- 0.42 0.001% * 0.4474% (0.83 0.02 0.02) = 0.000% HN SER 69 - HB THR 61 19.00 +/- 0.59 0.001% * 0.2920% (0.54 0.02 0.02) = 0.000% HN THR 95 - HB THR 61 24.18 +/- 0.46 0.000% * 0.3942% (0.73 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 3346 (1.46, 0.39, 29.23 ppm): 12 chemical-shift based assignments, quality = 0.949, support = 4.38, residual support = 189.9: * O T HG13 ILE 48 - HG12 ILE 48 1.75 +/- 0.00 95.310% * 97.5948% (0.95 4.38 189.91) = 99.978% kept HG2 PRO 59 - HG12 ILE 48 3.80 +/- 1.00 4.545% * 0.4309% (0.92 0.02 0.13) = 0.021% HG3 LYS+ 60 - HG12 ILE 48 5.67 +/- 0.60 0.098% * 0.4309% (0.92 0.02 0.17) = 0.000% HB3 LYS+ 44 - HG12 ILE 48 6.87 +/- 0.90 0.042% * 0.1378% (0.29 0.02 0.02) = 0.000% HB3 LEU 67 - HG12 ILE 48 11.45 +/- 0.56 0.001% * 0.3729% (0.79 0.02 0.02) = 0.000% HG3 PRO 52 - HG12 ILE 48 12.36 +/- 0.60 0.001% * 0.4004% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 55 - HG12 ILE 48 11.86 +/- 2.25 0.003% * 0.0782% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG12 ILE 48 16.72 +/- 0.77 0.000% * 0.0782% (0.17 0.02 0.02) = 0.000% QB ALA 70 - HG12 ILE 48 18.11 +/- 0.40 0.000% * 0.1241% (0.26 0.02 0.02) = 0.000% HG LEU 90 - HG12 ILE 48 29.80 +/- 1.87 0.000% * 0.1835% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 113 - HG12 ILE 48 27.85 +/- 3.45 0.000% * 0.0994% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG12 ILE 48 27.81 +/- 4.20 0.000% * 0.0689% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 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 = 4.22, residual support = 111.2: * O HB VAL 47 - HA VAL 47 2.81 +/- 0.19 99.767% * 97.4475% (0.85 4.22 111.20) = 99.999% kept HG2 GLU- 45 - HA VAL 47 8.40 +/- 0.72 0.170% * 0.2434% (0.45 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 47 11.13 +/- 0.47 0.027% * 0.4004% (0.74 0.02 0.02) = 0.000% HB3 GLU- 75 - HA VAL 47 12.79 +/- 0.45 0.013% * 0.3374% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 47 16.64 +/- 0.45 0.002% * 0.4956% (0.91 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 47 13.08 +/- 1.33 0.014% * 0.0771% (0.14 0.02 0.02) = 0.000% HG2 GLN 102 - HA VAL 47 15.99 +/- 1.52 0.004% * 0.0677% (0.12 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 47 18.67 +/- 2.93 0.002% * 0.1543% (0.28 0.02 0.02) = 0.000% HG2 PRO 104 - HA VAL 47 19.71 +/- 1.44 0.001% * 0.2434% (0.45 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 47 29.69 +/- 4.73 0.000% * 0.4657% (0.86 0.02 0.02) = 0.000% HB VAL 87 - HA VAL 47 24.22 +/- 0.89 0.000% * 0.0677% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 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 2.54 +/- 0.15 94.814% * 92.8982% (0.79 3.44 50.49) = 99.987% kept QG2 VAL 80 - HA VAL 40 4.42 +/- 0.60 4.769% * 0.2102% (0.31 0.02 0.02) = 0.011% QG2 VAL 62 - HA VAL 40 7.99 +/- 0.39 0.105% * 0.3689% (0.54 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 62 10.48 +/- 1.87 0.031% * 0.5735% (0.84 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 40 9.47 +/- 0.26 0.037% * 0.3338% (0.49 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 40 8.60 +/- 0.53 0.071% * 0.1643% (0.24 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 62 10.49 +/- 0.45 0.022% * 0.4887% (0.71 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 62 9.49 +/- 0.48 0.040% * 0.2405% (0.35 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 40 9.87 +/- 0.32 0.029% * 0.3200% (0.47 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 62 12.29 +/- 1.90 0.013% * 0.5535% (0.81 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 40 10.39 +/- 0.22 0.021% * 0.2902% (0.42 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 62 11.49 +/- 0.51 0.012% * 0.4249% (0.62 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 40 11.31 +/- 0.24 0.013% * 0.3856% (0.56 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 62 12.31 +/- 0.39 0.008% * 0.4685% (0.68 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 62 11.81 +/- 0.65 0.011% * 0.3078% (0.45 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 62 15.04 +/- 0.38 0.002% * 0.5647% (0.83 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 40 17.40 +/- 1.49 0.001% * 0.3917% (0.57 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 40 19.16 +/- 1.53 0.001% * 0.3780% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 62 25.74 +/- 4.08 0.000% * 0.3785% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 40 33.58 +/- 3.86 0.000% * 0.2585% (0.38 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 3350 (0.90, 0.89, 25.09 ppm): 2 diagonal assignments: * HG3 LYS+ 117 - HG3 LYS+ 117 (0.62) kept QG2 VAL 40 - QG2 VAL 40 (0.17) 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 = 0.942, support = 2.6, residual support = 20.3: * O HA SER 69 - HB3 SER 69 2.69 +/- 0.18 75.029% * 98.3865% (0.94 2.61 20.38) = 99.838% kept HA MET 97 - HB3 SER 69 3.43 +/- 0.31 19.569% * 0.4587% (0.57 0.02 8.00) = 0.121% HA ILE 68 - HB3 SER 69 4.43 +/- 0.58 5.401% * 0.5492% (0.69 0.02 14.33) = 0.040% HA PRO 31 - HB3 SER 69 16.82 +/- 0.43 0.001% * 0.6056% (0.76 0.02 0.02) = 0.000% Distance limit 5.26 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 = 3.01, residual support = 20.4: * O HN SER 69 - HB3 SER 69 2.92 +/- 0.47 99.706% * 96.3140% (0.35 3.01 20.38) = 99.999% kept HN THR 95 - HB3 SER 69 9.07 +/- 0.64 0.284% * 0.3802% (0.21 0.02 0.02) = 0.001% HN LYS+ 32 - HB3 SER 69 15.71 +/- 0.41 0.007% * 1.1730% (0.65 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 SER 69 18.32 +/- 0.95 0.002% * 0.7656% (0.42 0.02 0.02) = 0.000% HN ASN 57 - HB3 SER 69 21.38 +/- 1.29 0.001% * 1.3673% (0.76 0.02 0.02) = 0.000% Distance limit 5.44 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 = 3.01, residual support = 20.4: * O HN SER 69 - HB2 SER 69 3.61 +/- 0.36 99.971% * 89.5658% (0.13 3.01 20.38) = 99.999% kept HN LYS+ 32 - HB2 SER 69 15.21 +/- 0.39 0.021% * 3.6538% (0.77 0.02 0.02) = 0.001% HN LYS+ 60 - HB2 SER 69 18.84 +/- 0.65 0.005% * 2.9519% (0.62 0.02 0.02) = 0.000% HN ASN 57 - HB2 SER 69 21.42 +/- 1.15 0.003% * 3.8284% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.14, support = 7.59, residual support = 189.9: * O HN ILE 48 - HA ILE 48 2.73 +/- 0.02 97.773% * 93.4070% (0.14 7.59 189.91) = 99.972% kept HN VAL 47 - HA ILE 48 5.28 +/- 0.04 1.858% * 1.1995% (0.68 0.02 34.53) = 0.024% HZ2 TRP 51 - HA ILE 48 7.31 +/- 0.36 0.282% * 0.9953% (0.57 0.02 0.02) = 0.003% QE PHE 34 - HA ILE 48 10.04 +/- 0.38 0.041% * 0.9953% (0.57 0.02 0.02) = 0.000% HZ PHE 34 - HA ILE 48 10.60 +/- 0.51 0.030% * 0.9953% (0.57 0.02 0.02) = 0.000% QD PHE 34 - HA ILE 48 11.79 +/- 0.26 0.015% * 1.2319% (0.70 0.02 0.02) = 0.000% HN ARG+ 84 - HA ILE 48 18.78 +/- 0.54 0.001% * 1.1758% (0.67 0.02 0.02) = 0.000% Distance limit 5.20 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 = 4.58, residual support = 50.5: * O HN VAL 62 - HA VAL 62 2.75 +/- 0.04 99.891% * 98.4753% (0.86 4.58 50.49) = 100.000% kept HN ILE 101 - HA VAL 62 10.68 +/- 0.39 0.031% * 0.3294% (0.66 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 40 9.83 +/- 0.28 0.049% * 0.1319% (0.26 0.02 0.02) = 0.000% HN VAL 62 - HA VAL 40 11.44 +/- 0.43 0.020% * 0.1629% (0.32 0.02 0.02) = 0.000% HN GLU- 56 - HA VAL 62 16.09 +/- 0.86 0.003% * 0.3102% (0.62 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 62 17.08 +/- 0.43 0.002% * 0.3482% (0.69 0.02 0.02) = 0.000% HN ILE 101 - HA VAL 40 14.94 +/- 0.30 0.004% * 0.1247% (0.25 0.02 0.02) = 0.000% HN GLU- 56 - HA VAL 40 20.49 +/- 0.92 0.001% * 0.1175% (0.23 0.02 0.02) = 0.000% Distance limit 5.01 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 = 0.936, support = 4.39, residual support = 152.4: * O T QD1 ILE 101 - HG12 ILE 101 2.16 +/- 0.01 99.932% * 99.4971% (0.94 4.39 152.44) = 100.000% kept T QD1 LEU 23 - HG12 ILE 101 7.54 +/- 0.69 0.066% * 0.0802% (0.17 0.02 0.02) = 0.000% T QD1 ILE 101 - HG3 ARG+ 84 17.70 +/- 0.83 0.000% * 0.2028% (0.42 0.02 0.02) = 0.000% T QD1 LEU 23 - HG3 ARG+ 84 15.06 +/- 0.74 0.001% * 0.0358% (0.07 0.02 0.02) = 0.000% QG2 VAL 122 - HG12 ILE 101 37.48 +/- 9.84 0.000% * 0.1273% (0.26 0.02 0.02) = 0.000% QG2 VAL 122 - HG3 ARG+ 84 49.90 +/-11.56 0.000% * 0.0569% (0.12 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.0114, support = 0.0137, residual support = 0.0137: HN LEU 43 - HB3 SER 77 13.72 +/- 0.23 88.163% * 2.8420% (0.02 0.02 0.02) = 68.309% kept HN SER 27 - HB3 SER 88 24.39 +/- 2.05 3.147% * 17.8052% (0.10 0.02 0.02) = 15.277% HN SER 27 - HB3 SER 77 25.54 +/- 0.93 2.187% * 16.1916% (0.09 0.02 0.02) = 9.654% HN LEU 43 - HB3 SER 88 21.81 +/- 1.60 6.130% * 3.1252% (0.02 0.02 0.02) = 5.223% HN LYS+ 111 - HB3 SER 77 40.82 +/- 4.24 0.183% * 16.1916% (0.09 0.02 0.02) = 0.808% HN MET 126 - HB3 SER 77 67.03 +/-18.86 0.113% * 12.4016% (0.07 0.02 0.02) = 0.384% HN LYS+ 111 - HB3 SER 88 48.88 +/- 4.70 0.052% * 17.8052% (0.10 0.02 0.02) = 0.253% HN MET 126 - HB3 SER 88 71.34 +/-16.57 0.025% * 13.6375% (0.08 0.02 0.02) = 0.093% Distance limit 5.50 A violated in 20 structures by 8.22 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 = 4.63, residual support = 111.2: * O QG1 VAL 47 - QG2 VAL 47 2.06 +/- 0.05 93.488% * 97.4213% (0.19 4.63 111.20) = 99.972% kept QD1 LEU 67 - QG2 VAL 47 3.40 +/- 0.44 6.317% * 0.3919% (0.18 0.02 0.02) = 0.027% QG1 VAL 80 - QG2 VAL 47 6.72 +/- 0.62 0.088% * 0.4528% (0.20 0.02 0.02) = 0.000% QG2 VAL 40 - QG2 VAL 47 7.31 +/- 0.31 0.048% * 0.4439% (0.20 0.02 0.02) = 0.000% QG2 VAL 80 - QG2 VAL 47 7.88 +/- 0.37 0.031% * 0.0929% (0.04 0.02 0.02) = 0.000% QG2 ILE 100 - QG2 VAL 47 8.01 +/- 0.38 0.028% * 0.0724% (0.03 0.02 0.02) = 0.000% QG2 VAL 87 - QG2 VAL 47 15.08 +/- 0.69 0.001% * 0.4439% (0.20 0.02 0.02) = 0.000% QG2 VAL 125 - QG2 VAL 47 38.28 +/- 9.67 0.000% * 0.3223% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 117 - QG2 VAL 47 33.61 +/- 7.11 0.000% * 0.3586% (0.16 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.153, support = 4.59, residual support = 111.2: * O T HB VAL 47 - QG2 VAL 47 2.12 +/- 0.02 96.627% * 96.6667% (0.15 4.59 111.20) = 99.997% kept HB3 LEU 43 - QG2 VAL 47 4.03 +/- 0.60 3.227% * 0.0786% (0.03 0.02 0.34) = 0.003% HG2 GLU- 45 - QG2 VAL 47 7.11 +/- 0.71 0.099% * 0.4216% (0.15 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 47 8.84 +/- 0.71 0.021% * 0.5603% (0.20 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 47 9.05 +/- 0.48 0.017% * 0.4274% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG2 VAL 47 12.19 +/- 0.40 0.003% * 0.5036% (0.18 0.02 0.02) = 0.000% T HB2 GLU- 56 - QG2 VAL 47 11.47 +/- 0.91 0.004% * 0.1792% (0.06 0.02 0.02) = 0.000% HB VAL 105 - QG2 VAL 47 15.23 +/- 2.10 0.001% * 0.3054% (0.11 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 47 15.49 +/- 1.10 0.001% * 0.1614% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 47 25.24 +/- 3.88 0.000% * 0.5344% (0.19 0.02 0.02) = 0.000% HB VAL 87 - QG2 VAL 47 19.76 +/- 0.79 0.000% * 0.1614% (0.06 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.119, support = 4.26, residual support = 111.2: * O T HA VAL 47 - QG2 VAL 47 2.27 +/- 0.41 99.777% * 99.6900% (0.12 4.26 111.20) = 99.999% kept HB3 TRP 51 - QG2 VAL 47 6.85 +/- 0.49 0.223% * 0.3100% (0.08 0.02 5.68) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 3365 (3.52, 0.11, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.168, support = 2.93, residual support = 19.3: * T HA LYS+ 44 - QG2 VAL 47 3.48 +/- 0.67 99.107% * 99.2858% (0.17 2.93 19.26) = 99.997% kept HA1 GLY 26 - QG2 VAL 47 9.62 +/- 0.54 0.360% * 0.5469% (0.14 0.02 0.02) = 0.002% HA1 GLY 30 - QG2 VAL 47 9.12 +/- 0.68 0.532% * 0.1673% (0.04 0.02 0.02) = 0.001% Distance limit 5.22 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 = 0.168, support = 2.65, residual support = 9.64: * QD PHE 21 - QG2 VAL 47 2.64 +/- 0.53 83.017% * 98.3621% (0.17 2.65 9.65) = 99.914% kept HZ PHE 21 - QG2 VAL 47 3.59 +/- 0.61 16.981% * 0.4150% (0.09 0.02 9.65) = 0.086% HD22 ASN 15 - QG2 VAL 47 15.90 +/- 1.95 0.002% * 0.3474% (0.08 0.02 0.02) = 0.000% HD21 ASN 119 - QG2 VAL 47 36.85 +/- 7.22 0.000% * 0.8755% (0.20 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 3367 (7.33, 0.11, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.182, support = 5.75, residual support = 111.2: * HN VAL 47 - QG2 VAL 47 2.72 +/- 0.38 94.294% * 98.2158% (0.18 5.75 111.20) = 99.978% kept HZ PHE 34 - QG2 VAL 47 5.48 +/- 0.57 2.056% * 0.3638% (0.19 0.02 0.02) = 0.008% QE PHE 34 - QG2 VAL 47 5.54 +/- 0.44 1.765% * 0.3638% (0.19 0.02 0.02) = 0.007% HZ2 TRP 51 - QG2 VAL 47 5.93 +/- 0.43 1.388% * 0.3638% (0.19 0.02 5.68) = 0.005% QD PHE 34 - QG2 VAL 47 6.86 +/- 0.39 0.471% * 0.3638% (0.19 0.02 0.02) = 0.002% HN ARG+ 84 - QG2 VAL 47 11.18 +/- 0.63 0.026% * 0.3292% (0.18 0.02 0.02) = 0.000% Distance limit 4.22 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 = 2.0, residual support = 9.65: * QE PHE 21 - QG2 VAL 47 2.31 +/- 0.55 99.948% * 97.5994% (0.08 2.00 9.65) = 99.999% kept QD TYR 83 - QG2 VAL 47 9.27 +/- 0.78 0.052% * 2.4006% (0.19 0.02 0.02) = 0.001% Distance limit 5.38 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 = 0.75, residual support = 5.68: * HE3 TRP 51 - QG2 VAL 47 3.39 +/- 0.50 99.947% * 97.0175% (0.11 0.75 5.68) = 99.998% kept HN ASP- 82 - QG2 VAL 47 12.65 +/- 0.43 0.053% * 2.9825% (0.13 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.647, support = 3.51, residual support = 39.1: * QG2 VAL 99 - QD1 LEU 23 2.01 +/- 0.32 99.527% * 94.5385% (0.65 3.51 39.12) = 99.996% kept QG2 ILE 29 - QD1 LEU 23 5.67 +/- 0.38 0.260% * 0.8044% (0.97 0.02 0.02) = 0.002% QD1 LEU 17 - QD1 LEU 23 6.13 +/- 0.47 0.168% * 0.6675% (0.80 0.02 0.02) = 0.001% QG2 VAL 62 - QD1 LEU 23 10.27 +/- 0.69 0.011% * 0.8336% (1.00 0.02 0.02) = 0.000% QG2 VAL 73 - QD1 LEU 23 10.61 +/- 0.70 0.008% * 0.8170% (0.98 0.02 0.02) = 0.000% HG12 ILE 68 - QD1 LEU 23 9.71 +/- 0.43 0.012% * 0.4057% (0.49 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 LEU 23 11.79 +/- 1.73 0.006% * 0.6962% (0.84 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 LEU 23 12.90 +/- 1.62 0.003% * 0.6370% (0.76 0.02 0.02) = 0.000% QG2 VAL 80 - QD1 LEU 23 10.98 +/- 0.30 0.005% * 0.2573% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 23 23.26 +/- 3.55 0.000% * 0.3427% (0.41 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3372 (1.64, 0.59, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 3.97, residual support = 167.8: * O HG LEU 23 - QD1 LEU 23 2.11 +/- 0.02 98.873% * 96.9244% (0.84 3.97 167.78) = 99.994% kept HG2 ARG+ 22 - QD1 LEU 23 4.65 +/- 0.32 0.962% * 0.5245% (0.90 0.02 54.94) = 0.005% T HG12 ILE 101 - QD1 LEU 23 7.54 +/- 0.69 0.058% * 0.4470% (0.76 0.02 0.02) = 0.000% HB ILE 68 - QD1 LEU 23 8.61 +/- 0.44 0.023% * 0.4247% (0.73 0.02 0.02) = 0.000% HG LEU 43 - QD1 LEU 23 9.53 +/- 0.84 0.014% * 0.4247% (0.73 0.02 0.02) = 0.000% HB ILE 100 - QD1 LEU 23 7.64 +/- 0.63 0.050% * 0.1157% (0.20 0.02 0.24) = 0.000% HB3 LYS+ 66 - QD1 LEU 23 9.01 +/- 0.61 0.018% * 0.1302% (0.22 0.02 0.02) = 0.000% T HG3 ARG+ 84 - QD1 LEU 23 15.06 +/- 0.74 0.001% * 0.2195% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 23 16.15 +/- 0.78 0.001% * 0.2622% (0.45 0.02 0.02) = 0.000% HB VAL 122 - QD1 LEU 23 40.39 +/-10.14 0.000% * 0.4247% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 23 23.46 +/- 3.44 0.000% * 0.1024% (0.18 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.801, support = 5.31, residual support = 167.8: * O T HB2 LEU 23 - QD1 LEU 23 2.93 +/- 0.32 96.284% * 96.8914% (0.80 5.31 167.78) = 99.989% kept T HB ILE 29 - QD1 LEU 23 5.56 +/- 0.49 3.242% * 0.2762% (0.61 0.02 0.02) = 0.010% HB3 ARG+ 53 - QD1 LEU 23 9.07 +/- 0.84 0.180% * 0.3804% (0.84 0.02 0.02) = 0.001% HB3 GLN 16 - QD1 LEU 23 9.69 +/- 1.01 0.129% * 0.2042% (0.45 0.02 0.02) = 0.000% HB2 GLU- 10 - QD1 LEU 23 10.36 +/- 1.87 0.120% * 0.1266% (0.28 0.02 0.02) = 0.000% HB3 GLN 102 - QD1 LEU 23 11.97 +/- 0.68 0.022% * 0.4514% (0.99 0.02 0.02) = 0.000% HG2 GLU- 18 - QD1 LEU 23 12.78 +/- 0.54 0.018% * 0.2042% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD1 LEU 23 15.52 +/- 1.01 0.005% * 0.4464% (0.98 0.02 0.02) = 0.000% HB2 PRO 112 - QD1 LEU 23 25.79 +/- 4.57 0.000% * 0.4454% (0.98 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 LEU 23 41.70 +/-11.46 0.000% * 0.3128% (0.69 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 25.12 +/- 4.30 0.000% * 0.1343% (0.29 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 LEU 23 31.51 +/- 6.83 0.000% * 0.1266% (0.28 0.02 0.02) = 0.000% Distance limit 4.98 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 = 0.998, support = 5.25, residual support = 39.1: * T HB VAL 99 - QD1 LEU 23 2.56 +/- 0.62 99.951% * 98.0049% (1.00 5.25 39.12) = 100.000% kept T HG2 GLN 102 - QD1 LEU 23 11.36 +/- 0.95 0.023% * 0.3246% (0.87 0.02 0.02) = 0.000% HB3 PRO 104 - QD1 LEU 23 14.55 +/- 1.00 0.006% * 0.3709% (0.99 0.02 0.02) = 0.000% HB3 GLU- 75 - QD1 LEU 23 12.40 +/- 0.48 0.013% * 0.1129% (0.30 0.02 0.02) = 0.000% HB2 ASP- 82 - QD1 LEU 23 16.49 +/- 0.85 0.002% * 0.3356% (0.90 0.02 0.02) = 0.000% HG2 PRO 104 - QD1 LEU 23 14.85 +/- 1.13 0.005% * 0.1538% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 25.12 +/- 4.30 0.000% * 0.3678% (0.98 0.02 0.02) = 0.000% T HG2 MET 126 - QD1 LEU 23 49.16 +/-12.58 0.000% * 0.2717% (0.73 0.02 0.02) = 0.000% T HG3 MET 126 - QD1 LEU 23 49.09 +/-12.56 0.000% * 0.0577% (0.15 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 3376 (4.79, 0.59, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 167.8: * HA LEU 23 - QD1 LEU 23 2.42 +/- 0.39 99.979% * 99.3749% (0.80 5.57 167.78) = 100.000% kept HA ASN 15 - QD1 LEU 23 12.97 +/- 0.86 0.008% * 0.3060% (0.69 0.02 0.02) = 0.000% HA GLU- 18 - QD1 LEU 23 11.95 +/- 0.49 0.011% * 0.1672% (0.38 0.02 0.02) = 0.000% HB THR 39 - QD1 LEU 23 14.66 +/- 0.43 0.003% * 0.1519% (0.34 0.02 0.02) = 0.000% Distance limit 4.50 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 = 3.87, residual support = 38.6: * HZ3 TRP 51 - QD1 LEU 23 3.31 +/- 0.40 99.932% * 98.9575% (0.38 3.87 38.64) = 99.999% kept QE TYR 83 - QD1 LEU 23 11.35 +/- 0.58 0.068% * 1.0425% (0.76 0.02 0.02) = 0.001% Distance limit 5.01 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 = 0.946, support = 3.87, residual support = 38.6: * HH2 TRP 51 - QD1 LEU 23 2.98 +/- 0.63 98.904% * 99.7131% (0.95 3.87 38.64) = 99.997% kept HN TRP 51 - QD1 LEU 23 6.98 +/- 0.24 1.096% * 0.2869% (0.53 0.02 38.64) = 0.003% Distance limit 5.26 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 = 0.504, support = 0.0178, residual support = 0.0178: HB2 HIS+ 98 - QD1 LEU 23 6.63 +/- 0.42 82.413% * 18.5795% (0.57 0.02 0.02) = 89.014% kept HB3 ASN 57 - QD1 LEU 23 9.39 +/- 1.68 16.153% * 9.1244% (0.28 0.02 0.02) = 8.568% HE3 LYS+ 60 - QD1 LEU 23 13.69 +/- 1.19 1.236% * 31.6707% (0.97 0.02 0.02) = 2.276% HE3 LYS+ 81 - QD1 LEU 23 18.56 +/- 0.66 0.186% * 11.1942% (0.34 0.02 0.02) = 0.121% HB2 CYS 121 - QD1 LEU 23 37.88 +/- 8.91 0.012% * 29.4313% (0.90 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 20 structures by 1.13 A, eliminated. Peak unassigned. Peak 3380 (7.35, 0.59, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 3.25, residual support = 38.6: * HZ2 TRP 51 - QD1 LEU 23 3.81 +/- 0.65 96.407% * 97.9222% (0.53 3.25 38.64) = 99.979% kept QE PHE 34 - QD1 LEU 23 8.29 +/- 0.31 1.336% * 0.6029% (0.53 0.02 0.02) = 0.009% HZ PHE 34 - QD1 LEU 23 8.50 +/- 0.39 1.153% * 0.6029% (0.53 0.02 0.02) = 0.007% HE22 GLN 102 - QD1 LEU 23 9.07 +/- 0.92 0.617% * 0.6951% (0.61 0.02 0.02) = 0.005% QD PHE 34 - QD1 LEU 23 9.77 +/- 0.29 0.487% * 0.1768% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3381 (7.51, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 1.74, residual support = 38.6: * HE3 TRP 51 - QD1 LEU 23 4.30 +/- 0.22 99.952% * 99.4378% (0.76 1.74 38.64) = 100.000% kept HN ASP- 82 - QD1 LEU 23 15.44 +/- 0.35 0.048% * 0.5622% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.487, support = 6.83, residual support = 167.8: * HN LEU 23 - QD1 LEU 23 2.55 +/- 0.47 98.672% * 99.4632% (0.49 6.83 167.78) = 99.993% kept HN ILE 29 - QD1 LEU 23 5.29 +/- 0.58 1.328% * 0.5368% (0.90 0.02 0.02) = 0.007% Distance limit 5.18 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 = 4.57, residual support = 31.2: * HN VAL 65 - QG2 VAL 65 3.75 +/- 0.05 96.987% * 98.4206% (0.90 4.57 31.20) = 99.988% kept HN VAL 65 - HG3 LYS+ 44 6.89 +/- 0.44 2.784% * 0.3897% (0.81 0.02 0.02) = 0.011% HN LYS+ 78 - HG3 LYS+ 44 11.07 +/- 0.70 0.158% * 0.1084% (0.23 0.02 0.02) = 0.000% HN LYS+ 78 - QG2 VAL 65 12.85 +/- 0.48 0.062% * 0.1197% (0.25 0.02 0.02) = 0.000% HD21 ASN 15 - QG2 VAL 65 18.99 +/- 1.69 0.007% * 0.0741% (0.15 0.02 0.02) = 0.000% HD22 ASN 119 - QG2 VAL 65 36.09 +/- 7.64 0.000% * 0.4307% (0.90 0.02 0.02) = 0.000% HD21 ASN 15 - HG3 LYS+ 44 24.12 +/- 2.16 0.002% * 0.0671% (0.14 0.02 0.02) = 0.000% HD22 ASN 119 - HG3 LYS+ 44 46.35 +/- 9.94 0.000% * 0.3897% (0.81 0.02 0.02) = 0.000% Distance limit 5.42 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 = 0.668, support = 0.73, residual support = 1.99: HN VAL 47 - QG2 VAL 65 4.59 +/- 0.43 55.953% * 74.0817% (0.69 0.75 2.04) = 97.372% kept HZ2 TRP 51 - QG2 VAL 65 5.29 +/- 0.47 26.795% * 2.8696% (1.00 0.02 0.02) = 1.806% * HN VAL 47 - HG3 LYS+ 44 5.95 +/- 0.27 11.800% * 1.7878% (0.62 0.02 19.26) = 0.496% QE PHE 34 - QG2 VAL 65 8.55 +/- 0.42 1.318% * 2.8696% (1.00 0.02 0.02) = 0.089% QE PHE 34 - HG3 LYS+ 44 9.06 +/- 0.53 1.016% * 2.5969% (0.90 0.02 0.02) = 0.062% HZ PHE 34 - QG2 VAL 65 9.12 +/- 0.39 0.894% * 2.8696% (1.00 0.02 0.02) = 0.060% QD PHE 34 - HG3 LYS+ 44 9.38 +/- 0.42 0.782% * 1.9890% (0.69 0.02 0.02) = 0.037% QD PHE 34 - QG2 VAL 65 9.61 +/- 0.39 0.644% * 2.1979% (0.76 0.02 0.02) = 0.033% HZ PHE 34 - HG3 LYS+ 44 10.39 +/- 0.54 0.439% * 2.5969% (0.90 0.02 0.02) = 0.027% HZ2 TRP 51 - HG3 LYS+ 44 12.07 +/- 0.68 0.173% * 2.5969% (0.90 0.02 0.02) = 0.011% HN ARG+ 84 - HG3 LYS+ 44 13.10 +/- 0.72 0.104% * 1.6837% (0.59 0.02 0.02) = 0.004% HN ARG+ 84 - QG2 VAL 65 13.51 +/- 0.56 0.082% * 1.8605% (0.65 0.02 0.02) = 0.004% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3385 (7.91, 0.73, 23.16 ppm): 2 chemical-shift based assignments, quality = 0.226, support = 5.31, residual support = 58.9: * HN LYS+ 44 - HG3 LYS+ 44 2.36 +/- 0.29 98.666% * 99.5854% (0.23 5.31 58.85) = 99.994% kept HN LYS+ 44 - QG2 VAL 65 5.17 +/- 0.48 1.334% * 0.4146% (0.25 0.02 0.02) = 0.006% Distance limit 5.50 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 = 0.139, support = 3.72, residual support = 16.8: * HN GLU- 45 - HG3 LYS+ 44 4.03 +/- 0.95 45.509% * 46.1889% (0.20 5.38 24.22) = 69.188% kept HN LEU 67 - QG2 VAL 65 4.63 +/- 0.38 21.197% * 43.1183% (0.99 1.02 0.40) = 30.085% HN LEU 67 - HG3 LYS+ 44 5.03 +/- 0.92 22.893% * 0.7651% (0.90 0.02 0.02) = 0.577% HN SER 49 - QG2 VAL 65 6.67 +/- 0.28 2.273% * 0.8069% (0.95 0.02 0.02) = 0.060% HN GLY 58 - QG2 VAL 65 7.56 +/- 0.85 1.441% * 0.8511% (1.00 0.02 0.02) = 0.040% HN GLU- 45 - QG2 VAL 65 5.61 +/- 0.51 6.141% * 0.1899% (0.22 0.02 0.02) = 0.038% HN SER 49 - HG3 LYS+ 44 9.70 +/- 0.51 0.223% * 0.7302% (0.86 0.02 0.02) = 0.005% HN LYS+ 81 - HG3 LYS+ 44 11.51 +/- 0.60 0.091% * 0.7651% (0.90 0.02 0.02) = 0.002% HN VAL 105 - QG2 VAL 65 11.65 +/- 1.16 0.101% * 0.3507% (0.41 0.02 0.02) = 0.001% HN LYS+ 81 - QG2 VAL 65 13.30 +/- 0.58 0.035% * 0.8454% (0.99 0.02 0.02) = 0.001% HN GLY 58 - HG3 LYS+ 44 14.41 +/- 0.99 0.025% * 0.7702% (0.90 0.02 0.02) = 0.001% HN THR 106 - QG2 VAL 65 13.62 +/- 0.79 0.031% * 0.4488% (0.53 0.02 0.02) = 0.000% HN GLU- 12 - QG2 VAL 65 18.78 +/- 1.22 0.005% * 0.8069% (0.95 0.02 0.02) = 0.000% HN VAL 94 - QG2 VAL 65 16.72 +/- 0.31 0.009% * 0.3824% (0.45 0.02 0.02) = 0.000% HN ALA 11 - QG2 VAL 65 17.15 +/- 1.36 0.008% * 0.2372% (0.28 0.02 0.02) = 0.000% HN VAL 105 - HG3 LYS+ 44 18.04 +/- 0.89 0.006% * 0.3174% (0.37 0.02 0.02) = 0.000% HN VAL 94 - HG3 LYS+ 44 19.27 +/- 0.92 0.005% * 0.3461% (0.41 0.02 0.02) = 0.000% HN THR 106 - HG3 LYS+ 44 19.83 +/- 1.16 0.003% * 0.4061% (0.48 0.02 0.02) = 0.000% HN GLU- 12 - HG3 LYS+ 44 24.13 +/- 1.55 0.001% * 0.7302% (0.86 0.02 0.02) = 0.000% HN ALA 11 - HG3 LYS+ 44 22.19 +/- 1.14 0.002% * 0.2146% (0.25 0.02 0.02) = 0.000% HN ASP- 115 - QG2 VAL 65 28.22 +/- 4.79 0.001% * 0.3824% (0.45 0.02 0.02) = 0.000% HN ASP- 115 - HG3 LYS+ 44 37.33 +/- 6.07 0.000% * 0.3461% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.443, support = 2.38, residual support = 17.0: HG12 ILE 101 - QG2 VAL 65 3.82 +/- 0.47 69.516% * 83.2137% (0.44 2.39 17.01) = 99.619% kept T HB3 LYS+ 66 - QG2 VAL 65 5.26 +/- 0.19 11.076% * 0.7567% (0.48 0.02 10.57) = 0.144% HB ILE 100 - QG2 VAL 65 5.94 +/- 0.51 5.252% * 0.6970% (0.44 0.02 0.02) = 0.063% HG LEU 23 - QG2 VAL 65 6.44 +/- 0.80 4.030% * 0.8179% (0.52 0.02 0.02) = 0.057% HG LEU 43 - HG3 LYS+ 44 6.30 +/- 0.61 4.295% * 0.5959% (0.38 0.02 20.92) = 0.044% HG2 ARG+ 22 - QG2 VAL 65 8.48 +/- 0.56 0.620% * 1.5511% (0.99 0.02 0.02) = 0.017% HG LEU 43 - QG2 VAL 65 7.82 +/- 0.58 1.290% * 0.6391% (0.41 0.02 0.02) = 0.014% T HB3 LYS+ 66 - HG3 LYS+ 44 8.15 +/- 0.80 0.902% * 0.7056% (0.45 0.02 0.02) = 0.011% HB ILE 68 - QG2 VAL 65 8.06 +/- 0.30 0.848% * 0.6391% (0.41 0.02 0.02) = 0.009% T HB3 MET 97 - QG2 VAL 65 8.21 +/- 0.41 0.814% * 0.5303% (0.34 0.02 0.02) = 0.007% T HB3 MET 97 - HG3 LYS+ 44 9.40 +/- 1.02 0.417% * 0.4945% (0.32 0.02 0.02) = 0.004% HG12 ILE 101 - HG3 LYS+ 44 9.80 +/- 0.49 0.265% * 0.6499% (0.41 0.02 0.02) = 0.003% HB ILE 100 - HG3 LYS+ 44 10.62 +/- 0.93 0.184% * 0.6499% (0.41 0.02 0.02) = 0.002% HB ILE 68 - HG3 LYS+ 44 10.70 +/- 1.02 0.181% * 0.5959% (0.38 0.02 0.02) = 0.002% HG2 ARG+ 22 - HG3 LYS+ 44 13.47 +/- 1.26 0.046% * 1.4464% (0.92 0.02 0.02) = 0.001% HG LEU 23 - HG3 LYS+ 44 12.33 +/- 0.92 0.077% * 0.7627% (0.49 0.02 0.02) = 0.001% HG3 ARG+ 84 - HG3 LYS+ 44 15.27 +/- 1.20 0.022% * 0.9957% (0.64 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 VAL 65 15.37 +/- 0.83 0.020% * 1.0678% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG3 LYS+ 44 13.13 +/- 1.12 0.048% * 0.2869% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 LYS+ 44 13.37 +/- 0.68 0.045% * 0.2539% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG2 VAL 65 14.31 +/- 0.63 0.028% * 0.3076% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 81 - QG2 VAL 65 14.97 +/- 0.69 0.024% * 0.2722% (0.17 0.02 0.02) = 0.000% HB3 MET 126 - QG2 VAL 65 48.11 +/-12.05 0.001% * 0.4322% (0.28 0.02 0.02) = 0.000% HB VAL 122 - QG2 VAL 65 39.67 +/- 9.59 0.000% * 0.6391% (0.41 0.02 0.02) = 0.000% HB3 MET 126 - HG3 LYS+ 44 60.01 +/-15.67 0.000% * 0.4030% (0.26 0.02 0.02) = 0.000% HB VAL 122 - HG3 LYS+ 44 50.34 +/-12.29 0.000% * 0.5959% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3388 (1.59, 0.85, 23.55 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LYS+ 32 - QD2 LEU 90 13.78 +/- 1.89 20.887% * 23.0217% (0.25 0.02 0.02) = 36.353% T HG LEU 17 - QD2 LEU 90 12.81 +/- 1.71 31.536% * 9.4856% (0.10 0.02 0.02) = 22.616% HB ILE 19 - QD2 LEU 90 13.42 +/- 1.38 23.525% * 10.3443% (0.11 0.02 0.02) = 18.398% HD3 LYS+ 32 - QD2 LEU 90 14.87 +/- 1.97 12.828% * 16.7544% (0.18 0.02 0.02) = 16.249% HB3 PRO 52 - QD2 LEU 90 18.93 +/- 1.77 3.104% * 13.0628% (0.14 0.02 0.02) = 3.065% HD3 LYS+ 81 - QD2 LEU 90 17.81 +/- 1.79 4.840% * 6.4151% (0.07 0.02 0.02) = 2.348% HG3 LYS+ 78 - QD2 LEU 90 19.28 +/- 1.23 3.030% * 3.5600% (0.04 0.02 0.02) = 0.816% HD3 LYS+ 60 - QD2 LEU 90 29.86 +/- 1.71 0.200% * 7.8704% (0.09 0.02 0.02) = 0.119% HG2 LYS+ 110 - QD2 LEU 90 40.67 +/- 3.87 0.051% * 9.4856% (0.10 0.02 0.02) = 0.036% Peak unassigned. Peak 3389 (0.85, 0.85, 23.55 ppm): 8 chemical-shift based assignments, quality = 0.134, support = 1.54, residual support = 28.2: * O QD1 LEU 90 - QD2 LEU 90 2.05 +/- 0.06 99.243% * 91.2845% (0.13 1.54 28.23) = 99.991% kept T QG2 VAL 13 - QD2 LEU 90 8.52 +/- 2.77 0.142% * 2.2115% (0.25 0.02 0.02) = 0.003% T QG1 VAL 94 - QD2 LEU 90 6.42 +/- 1.11 0.409% * 0.6964% (0.08 0.02 0.02) = 0.003% T QG1 VAL 13 - QD2 LEU 90 8.47 +/- 2.99 0.195% * 1.2773% (0.14 0.02 0.02) = 0.003% T QD2 LEU 17 - QD2 LEU 90 10.20 +/- 1.36 0.010% * 0.3481% (0.04 0.02 0.02) = 0.000% T QD1 ILE 29 - QD2 LEU 90 14.52 +/- 1.43 0.001% * 1.2773% (0.14 0.02 0.02) = 0.000% QG2 ILE 100 - QD2 LEU 90 21.34 +/- 1.08 0.000% * 1.0982% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 117 - QD2 LEU 90 47.54 +/- 7.87 0.000% * 1.8066% (0.20 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 = 0.16, support = 0.0183, residual support = 0.914: HA2 GLY 92 - QD2 LEU 90 6.25 +/- 1.09 93.490% * 15.4260% (0.17 0.02 1.00) = 91.442% kept HD3 PRO 86 - QD2 LEU 90 10.40 +/- 0.92 6.458% * 20.7306% (0.23 0.02 0.02) = 8.489% HB3 SER 41 - QD2 LEU 90 23.67 +/- 1.46 0.047% * 21.6727% (0.25 0.02 0.02) = 0.065% HD3 PRO 112 - QD2 LEU 90 40.96 +/- 4.14 0.002% * 18.7578% (0.21 0.02 0.02) = 0.003% HD3 PRO 116 - QD2 LEU 90 44.97 +/- 6.95 0.002% * 19.4800% (0.22 0.02 0.02) = 0.002% HA LYS+ 117 - QD2 LEU 90 47.08 +/- 8.07 0.001% * 3.9329% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 0.97 A, eliminated. Peak unassigned. Peak 3391 (0.58, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.916, support = 4.95, residual support = 167.0: * O T QD1 LEU 23 - QD2 LEU 23 2.07 +/- 0.06 46.366% * 98.4572% (0.92 4.97 167.78) = 99.505% kept O QG2 VAL 122 - QG1 VAL 122 2.02 +/- 0.07 53.231% * 0.4261% (0.99 0.02 0.02) = 0.494% QD1 ILE 101 - QD2 LEU 23 4.64 +/- 0.23 0.382% * 0.0799% (0.19 0.02 0.02) = 0.001% QG2 ILE 48 - QD2 LEU 23 7.60 +/- 0.43 0.021% * 0.0636% (0.15 0.02 0.02) = 0.000% QG2 VAL 122 - QD2 LEU 23 32.36 +/- 8.53 0.000% * 0.4029% (0.94 0.02 0.02) = 0.000% T QD1 LEU 23 - QG1 VAL 122 33.56 +/- 8.73 0.000% * 0.4186% (0.97 0.02 0.02) = 0.000% QD1 ILE 101 - QG1 VAL 122 31.98 +/- 8.27 0.000% * 0.0845% (0.20 0.02 0.02) = 0.000% QG2 ILE 48 - QG1 VAL 122 30.53 +/- 6.54 0.000% * 0.0672% (0.16 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.677, support = 1.74, residual support = 39.1: HB VAL 99 - QD2 LEU 23 4.30 +/- 0.21 89.630% * 82.8887% (0.68 1.74 39.12) = 99.915% kept HB VAL 47 - QD2 LEU 23 6.51 +/- 0.57 9.611% * 0.5892% (0.42 0.02 0.02) = 0.076% HG2 GLN 102 - QD2 LEU 23 11.99 +/- 0.80 0.217% * 1.2432% (0.88 0.02 0.02) = 0.004% HG2 PRO 104 - QD2 LEU 23 14.36 +/- 1.21 0.080% * 1.1786% (0.84 0.02 0.02) = 0.001% HB3 PRO 104 - QD2 LEU 23 13.86 +/- 1.37 0.094% * 1.0044% (0.71 0.02 0.02) = 0.001% HG2 MET 126 - QG1 VAL 122 12.27 +/- 1.32 0.217% * 0.3498% (0.25 0.02 0.02) = 0.001% HB3 GLU- 75 - QD2 LEU 23 13.92 +/- 0.28 0.079% * 0.5487% (0.39 0.02 0.02) = 0.001% HB2 ASP- 82 - QD2 LEU 23 18.62 +/- 0.83 0.014% * 1.2132% (0.86 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 122 22.81 +/- 3.39 0.008% * 1.3592% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 78 - QD2 LEU 23 16.68 +/- 0.65 0.027% * 0.4056% (0.29 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 23 23.64 +/- 4.19 0.007% * 1.2734% (0.90 0.02 0.02) = 0.000% HB3 PRO 104 - QG1 VAL 122 34.87 +/- 9.80 0.005% * 1.0721% (0.76 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 122 39.73 +/-11.61 0.003% * 1.3270% (0.94 0.02 0.02) = 0.000% HG2 PRO 104 - QG1 VAL 122 36.05 +/- 9.80 0.003% * 1.2581% (0.89 0.02 0.02) = 0.000% HB VAL 99 - QG1 VAL 122 40.36 +/-10.66 0.001% * 1.0187% (0.72 0.02 0.02) = 0.000% HB3 GLU- 75 - QG1 VAL 122 43.96 +/-11.54 0.001% * 0.5857% (0.42 0.02 0.02) = 0.000% HB VAL 47 - QG1 VAL 122 40.16 +/- 9.61 0.001% * 0.6289% (0.45 0.02 0.02) = 0.000% HG2 MET 126 - QD2 LEU 23 47.85 +/-11.66 0.001% * 0.3277% (0.23 0.02 0.02) = 0.000% HB2 ASP- 82 - QG1 VAL 122 51.05 +/-12.51 0.000% * 1.2950% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG1 VAL 122 48.79 +/-12.35 0.000% * 0.4330% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3394 (2.91, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.343, support = 0.0114, residual support = 0.0114: HB2 CYS 121 - QG1 VAL 122 5.85 +/- 0.84 66.205% * 7.8141% (0.60 0.02 0.02) = 56.778% kept HB3 ASN 57 - QD2 LEU 23 7.38 +/- 1.48 26.861% * 11.9627% (0.92 0.02 0.02) = 35.267% HB2 HIS+ 98 - QD2 LEU 23 8.89 +/- 0.35 5.951% * 11.1416% (0.86 0.02 0.02) = 7.277% HE3 LYS+ 60 - QD2 LEU 23 12.70 +/- 1.04 0.906% * 5.8749% (0.45 0.02 0.02) = 0.584% HE3 LYS+ 81 - QD2 LEU 23 20.41 +/- 0.67 0.044% * 12.0696% (0.93 0.02 0.02) = 0.058% HB2 HIS+ 98 - QG1 VAL 122 43.45 +/-12.47 0.012% * 11.8928% (0.92 0.02 0.02) = 0.015% HB3 ASN 57 - QG1 VAL 122 35.22 +/- 8.39 0.007% * 12.7693% (0.99 0.02 0.02) = 0.010% HB2 CYS 121 - QD2 LEU 23 36.39 +/- 8.28 0.006% * 7.3206% (0.57 0.02 0.02) = 0.005% HE3 LYS+ 60 - QG1 VAL 122 34.68 +/- 8.12 0.006% * 6.2710% (0.48 0.02 0.02) = 0.004% HE3 LYS+ 81 - QG1 VAL 122 51.40 +/-11.85 0.001% * 12.8834% (1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 10 structures by 0.53 A, eliminated. Peak unassigned. Peak 3395 (3.26, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.126, support = 3.2, residual support = 9.03: * HD2 PRO 52 - QD2 LEU 23 2.35 +/- 0.30 99.557% * 91.5054% (0.13 3.20 9.03) = 99.996% kept HD3 ARG+ 22 - QD2 LEU 23 6.22 +/- 0.49 0.376% * 0.7408% (0.16 0.02 54.94) = 0.003% HD3 ARG+ 53 - QD2 LEU 23 8.53 +/- 0.57 0.066% * 1.8964% (0.42 0.02 0.02) = 0.001% HE3 LYS+ 63 - QD2 LEU 23 16.48 +/- 0.66 0.001% * 1.1761% (0.26 0.02 0.02) = 0.000% HD3 ARG+ 22 - QG1 VAL 122 42.35 +/-12.28 0.000% * 0.7907% (0.17 0.02 0.02) = 0.000% HE3 LYS+ 63 - QG1 VAL 122 39.03 +/-10.43 0.000% * 1.2554% (0.28 0.02 0.02) = 0.000% HD3 ARG+ 53 - QG1 VAL 122 38.01 +/- 9.31 0.000% * 2.0242% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 122 39.09 +/- 9.44 0.000% * 0.6110% (0.13 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 3396 (3.72, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.491, support = 2.17, residual support = 38.6: * HB2 TRP 51 - QD2 LEU 23 4.72 +/- 0.08 98.258% * 92.5536% (0.49 2.17 38.64) = 99.987% kept HA LEU 43 - QD2 LEU 23 9.89 +/- 0.36 1.209% * 0.5529% (0.32 0.02 0.02) = 0.007% HB3 SER 69 - QD2 LEU 23 12.43 +/- 0.37 0.302% * 1.4060% (0.81 0.02 0.02) = 0.005% HD3 PRO 104 - QD2 LEU 23 13.70 +/- 0.86 0.181% * 0.2194% (0.13 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 23 17.40 +/- 0.40 0.040% * 0.9831% (0.57 0.02 0.02) = 0.000% HB3 SER 69 - QG1 VAL 122 46.46 +/-12.21 0.001% * 1.5008% (0.86 0.02 0.02) = 0.000% HD3 PRO 104 - QG1 VAL 122 36.54 +/-10.05 0.005% * 0.2342% (0.13 0.02 0.02) = 0.000% HB2 TRP 51 - QG1 VAL 122 37.27 +/- 8.42 0.001% * 0.9103% (0.52 0.02 0.02) = 0.000% HA LEU 43 - QG1 VAL 122 42.38 +/- 9.91 0.001% * 0.5902% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - QG1 VAL 122 49.59 +/-11.29 0.000% * 1.0494% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3397 (3.85, 0.29, 23.82 ppm): 20 chemical-shift based assignments, quality = 0.323, support = 0.0184, residual support = 0.214: HB3 SER 27 - QD2 LEU 23 4.69 +/- 1.44 94.858% * 3.6604% (0.35 0.02 0.23) = 92.237% kept HA LYS+ 117 - QG1 VAL 122 11.06 +/- 1.37 1.850% * 9.6101% (0.92 0.02 0.02) = 4.723% HA GLU- 45 - QD2 LEU 23 10.39 +/- 0.42 2.602% * 3.3268% (0.32 0.02 0.02) = 2.299% HD3 PRO 116 - QG1 VAL 122 15.12 +/- 1.60 0.277% * 2.3177% (0.22 0.02 0.02) = 0.170% HB2 SER 85 - QD2 LEU 23 17.71 +/- 0.90 0.091% * 6.3092% (0.60 0.02 0.02) = 0.152% HA2 GLY 114 - QG1 VAL 122 18.63 +/- 1.89 0.082% * 6.3143% (0.60 0.02 0.02) = 0.138% HB3 SER 77 - QD2 LEU 23 20.49 +/- 0.46 0.036% * 5.9154% (0.57 0.02 0.02) = 0.056% HB3 SER 88 - QD2 LEU 23 21.72 +/- 1.87 0.030% * 6.6993% (0.64 0.02 0.02) = 0.054% HA2 GLY 92 - QD2 LEU 23 19.44 +/- 0.59 0.050% * 3.6604% (0.35 0.02 0.02) = 0.048% HA LYS+ 117 - QD2 LEU 23 30.84 +/- 7.14 0.018% * 9.0031% (0.86 0.02 0.02) = 0.044% HD3 PRO 86 - QD2 LEU 23 18.96 +/- 0.71 0.059% * 1.7080% (0.16 0.02 0.02) = 0.027% HA2 GLY 114 - QD2 LEU 23 26.57 +/- 4.61 0.012% * 5.9154% (0.57 0.02 0.02) = 0.019% HB3 SER 27 - QG1 VAL 122 41.30 +/-10.94 0.009% * 3.9072% (0.37 0.02 0.02) = 0.010% HD3 PRO 116 - QD2 LEU 23 28.25 +/- 5.92 0.014% * 2.1713% (0.21 0.02 0.02) = 0.008% HB3 SER 77 - QG1 VAL 122 50.04 +/-12.90 0.005% * 6.3143% (0.60 0.02 0.02) = 0.008% HA GLU- 45 - QG1 VAL 122 39.20 +/- 9.05 0.004% * 3.5511% (0.34 0.02 0.02) = 0.004% HB2 SER 85 - QG1 VAL 122 51.58 +/-11.60 0.001% * 6.7346% (0.64 0.02 0.02) = 0.001% HA2 GLY 92 - QG1 VAL 122 53.87 +/-12.56 0.001% * 3.9072% (0.37 0.02 0.02) = 0.001% HB3 SER 88 - QG1 VAL 122 54.00 +/-11.33 0.000% * 7.1510% (0.68 0.02 0.02) = 0.001% HD3 PRO 86 - QG1 VAL 122 52.31 +/-11.75 0.001% * 1.8232% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.34 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3398 (4.35, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.207, support = 3.18, residual support = 38.4: * HA TRP 51 - QD2 LEU 23 3.27 +/- 0.21 73.051% * 93.2296% (0.21 3.20 38.64) = 99.459% kept HA2 GLY 26 - QD2 LEU 23 5.42 +/- 2.00 26.841% * 1.3783% (0.49 0.02 0.02) = 0.540% HA LYS+ 60 - QD2 LEU 23 10.02 +/- 0.33 0.089% * 0.5184% (0.18 0.02 0.02) = 0.001% HB THR 61 - QD2 LEU 23 13.04 +/- 0.43 0.018% * 1.0770% (0.38 0.02 0.02) = 0.000% HA2 GLY 26 - QG1 VAL 122 41.11 +/-11.61 0.001% * 1.4712% (0.52 0.02 0.02) = 0.000% HB THR 61 - QG1 VAL 122 37.29 +/- 8.78 0.000% * 1.1496% (0.41 0.02 0.02) = 0.000% HA TRP 51 - QG1 VAL 122 38.60 +/- 9.03 0.000% * 0.6226% (0.22 0.02 0.02) = 0.000% HA LYS+ 60 - QG1 VAL 122 35.20 +/- 7.73 0.000% * 0.5534% (0.20 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 3399 (7.33, 0.29, 23.82 ppm): 12 chemical-shift based assignments, quality = 0.929, support = 4.37, residual support = 38.6: * HZ2 TRP 51 - QD2 LEU 23 2.45 +/- 0.21 99.769% * 95.9101% (0.93 4.37 38.64) = 99.999% kept HN VAL 47 - QD2 LEU 23 7.72 +/- 0.36 0.124% * 0.2842% (0.60 0.02 0.02) = 0.000% QE PHE 34 - QD2 LEU 23 9.14 +/- 0.40 0.045% * 0.4393% (0.93 0.02 0.02) = 0.000% HZ PHE 34 - QD2 LEU 23 9.25 +/- 0.47 0.043% * 0.4393% (0.93 0.02 0.02) = 0.000% QD PHE 34 - QD2 LEU 23 10.80 +/- 0.38 0.016% * 0.3190% (0.67 0.02 0.02) = 0.000% HN ARG+ 84 - QD2 LEU 23 15.34 +/- 0.57 0.002% * 0.2664% (0.56 0.02 0.02) = 0.000% HZ2 TRP 51 - QG1 VAL 122 38.00 +/- 9.77 0.000% * 0.4703% (0.99 0.02 0.02) = 0.000% QE PHE 34 - QG1 VAL 122 38.85 +/- 8.75 0.000% * 0.4703% (0.99 0.02 0.02) = 0.000% QD PHE 34 - QG1 VAL 122 40.02 +/- 9.01 0.000% * 0.3415% (0.72 0.02 0.02) = 0.000% HZ PHE 34 - QG1 VAL 122 43.03 +/- 9.68 0.000% * 0.4703% (0.99 0.02 0.02) = 0.000% HN VAL 47 - QG1 VAL 122 40.35 +/- 9.35 0.000% * 0.3042% (0.64 0.02 0.02) = 0.000% HN ARG+ 84 - QG1 VAL 122 48.90 +/-11.51 0.000% * 0.2852% (0.60 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 3400 (7.20, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 4.37, residual support = 38.6: * HH2 TRP 51 - QD2 LEU 23 3.14 +/- 0.24 97.096% * 98.9044% (0.92 4.37 38.64) = 99.991% kept HN TRP 51 - QD2 LEU 23 5.69 +/- 0.16 2.904% * 0.2952% (0.60 0.02 38.64) = 0.009% HH2 TRP 51 - QG1 VAL 122 38.94 +/- 9.90 0.000% * 0.4843% (0.99 0.02 0.02) = 0.000% HN TRP 51 - QG1 VAL 122 38.02 +/- 8.44 0.000% * 0.3161% (0.64 0.02 0.02) = 0.000% Distance limit 5.35 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 = 0.879, support = 4.37, residual support = 38.6: * HZ3 TRP 51 - QD2 LEU 23 3.34 +/- 0.38 99.971% * 98.5817% (0.88 4.37 38.64) = 100.000% kept QE TYR 83 - QD2 LEU 23 13.34 +/- 0.56 0.029% * 0.4515% (0.88 0.02 0.02) = 0.000% HZ3 TRP 51 - QG1 VAL 122 39.18 +/- 9.52 0.000% * 0.4834% (0.94 0.02 0.02) = 0.000% QE TYR 83 - QG1 VAL 122 43.08 +/-10.95 0.000% * 0.4834% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.79, support = 2.0, residual support = 8.0: HG3 MET 97 - HB3 SER 69 3.38 +/- 0.67 99.859% * 89.4471% (0.79 2.00 8.00) = 99.999% kept HG3 GLU- 18 - HB3 SER 69 14.49 +/- 0.62 0.027% * 1.0335% (0.91 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 SER 69 14.89 +/- 0.60 0.025% * 0.9885% (0.87 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 SER 69 15.37 +/- 1.60 0.021% * 1.0685% (0.94 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 SER 69 15.55 +/- 0.76 0.018% * 0.7356% (0.65 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 SER 69 15.51 +/- 1.10 0.020% * 0.6495% (0.57 0.02 0.02) = 0.000% HB2 PRO 52 - HB3 SER 69 17.18 +/- 0.74 0.010% * 1.0614% (0.94 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 SER 69 18.49 +/- 0.71 0.007% * 0.8945% (0.79 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 SER 69 18.85 +/- 2.27 0.007% * 0.6063% (0.54 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 SER 69 19.55 +/- 1.50 0.005% * 0.4403% (0.39 0.02 0.02) = 0.000% HG3 MET 126 - HB3 SER 69 65.57 +/-18.46 0.001% * 0.7776% (0.69 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 SER 69 32.09 +/- 3.63 0.000% * 1.0614% (0.94 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 SER 69 37.65 +/- 6.28 0.000% * 1.0707% (0.95 0.02 0.02) = 0.000% HG2 MET 126 - HB3 SER 69 65.60 +/-18.65 0.001% * 0.1652% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3405 (1.67, 3.71, 65.41 ppm): 10 chemical-shift based assignments, quality = 0.945, support = 2.0, residual support = 7.99: HB3 MET 97 - HB3 SER 69 4.71 +/- 0.62 94.266% * 94.0499% (0.95 2.00 8.00) = 99.960% kept HB3 LYS+ 66 - HB3 SER 69 9.99 +/- 0.70 1.288% * 0.9076% (0.91 0.02 0.02) = 0.013% HB ILE 100 - HB3 SER 69 10.81 +/- 0.92 0.821% * 0.9219% (0.93 0.02 0.02) = 0.009% HG13 ILE 19 - HB3 SER 69 9.74 +/- 0.41 1.420% * 0.4217% (0.42 0.02 0.02) = 0.007% HG2 ARG+ 22 - HB3 SER 69 10.05 +/- 1.34 1.422% * 0.2903% (0.29 0.02 0.02) = 0.005% T HG3 ARG+ 84 - HB3 SER 69 12.27 +/- 1.03 0.415% * 0.7856% (0.79 0.02 0.02) = 0.004% T HB3 LYS+ 81 - HB3 SER 69 12.70 +/- 0.45 0.288% * 0.8682% (0.87 0.02 0.02) = 0.003% T HG2 PRO 52 - HB3 SER 69 16.61 +/- 0.63 0.055% * 0.2903% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 SER 69 20.10 +/- 2.30 0.022% * 0.5325% (0.54 0.02 0.02) = 0.000% HB3 MET 126 - HB3 SER 69 65.32 +/-18.43 0.003% * 0.9322% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3407 (0.46, 3.71, 65.41 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 3.7, residual support = 54.4: * T QD2 LEU 74 - HB3 SER 69 2.35 +/- 0.59 99.684% * 99.7934% (0.93 3.70 54.38) = 99.999% kept T QD2 LEU 43 - HB3 SER 69 7.25 +/- 1.30 0.316% * 0.2066% (0.35 0.02 0.02) = 0.001% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 3408 (-0.04, 3.71, 65.41 ppm): 1 chemical-shift based assignment, quality = 0.82, support = 4.0, residual support = 54.4: * T QD1 LEU 74 - HB3 SER 69 2.28 +/- 0.55 100.000% *100.0000% (0.82 4.00 54.38) = 100.000% kept Distance limit 5.50 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 = 0.654, support = 2.0, residual support = 8.0: HG3 MET 97 - HB2 SER 69 3.56 +/- 0.93 99.770% * 89.4471% (0.65 2.00 8.00) = 99.998% kept HG3 GLU- 18 - HB2 SER 69 13.94 +/- 0.51 0.052% * 1.0335% (0.76 0.02 0.02) = 0.001% HB2 GLU- 50 - HB2 SER 69 14.96 +/- 0.57 0.033% * 0.9885% (0.72 0.02 0.02) = 0.000% HG3 GLN 16 - HB2 SER 69 14.64 +/- 1.07 0.045% * 0.6495% (0.47 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 SER 69 15.91 +/- 1.32 0.026% * 1.0685% (0.78 0.02 0.02) = 0.000% HB2 PRO 52 - HB2 SER 69 16.79 +/- 0.74 0.018% * 1.0614% (0.78 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 SER 69 16.14 +/- 0.48 0.020% * 0.7356% (0.54 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 SER 69 18.65 +/- 0.59 0.009% * 0.8945% (0.65 0.02 0.02) = 0.000% HG3 GLU- 10 - HB2 SER 69 18.14 +/- 2.13 0.013% * 0.6063% (0.44 0.02 0.02) = 0.000% HB3 ASN 15 - HB2 SER 69 18.73 +/- 1.45 0.010% * 0.4403% (0.32 0.02 0.02) = 0.000% HG3 MET 126 - HB2 SER 69 65.76 +/-18.46 0.001% * 0.7776% (0.57 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 SER 69 32.54 +/- 3.76 0.001% * 1.0614% (0.78 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 SER 69 38.03 +/- 6.26 0.000% * 1.0707% (0.78 0.02 0.02) = 0.000% HG2 MET 126 - HB2 SER 69 65.80 +/-18.64 0.002% * 0.1652% (0.12 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 3410 (1.67, 3.54, 65.47 ppm): 9 chemical-shift based assignments, quality = 0.702, support = 2.0, residual support = 8.0: HB3 MET 97 - HB2 SER 69 4.27 +/- 0.53 97.760% * 93.5314% (0.70 2.00 8.00) = 99.981% kept HG13 ILE 19 - HB2 SER 69 9.49 +/- 0.37 0.929% * 0.7573% (0.57 0.02 0.02) = 0.008% HB3 LYS+ 66 - HB2 SER 69 10.68 +/- 0.51 0.490% * 0.7970% (0.60 0.02 0.02) = 0.004% HB ILE 100 - HB2 SER 69 11.18 +/- 0.59 0.366% * 0.8351% (0.63 0.02 0.02) = 0.003% HB3 LYS+ 81 - HB2 SER 69 12.94 +/- 0.45 0.149% * 1.0406% (0.78 0.02 0.02) = 0.002% HG3 ARG+ 84 - HB2 SER 69 11.99 +/- 0.91 0.257% * 0.5904% (0.44 0.02 0.02) = 0.002% HG2 PRO 52 - HB2 SER 69 16.29 +/- 0.61 0.036% * 0.5904% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB2 SER 69 20.04 +/- 2.28 0.013% * 0.8711% (0.65 0.02 0.02) = 0.000% HB3 MET 126 - HB2 SER 69 65.54 +/-18.39 0.002% * 0.9866% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3411 (0.45, 3.54, 65.47 ppm): 2 chemical-shift based assignments, quality = 0.627, support = 3.7, residual support = 54.4: * T QD2 LEU 74 - HB2 SER 69 3.02 +/- 0.60 99.060% * 99.8819% (0.63 3.70 54.38) = 99.999% kept T QD2 LEU 43 - HB2 SER 69 7.53 +/- 1.27 0.940% * 0.1181% (0.14 0.02 0.02) = 0.001% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 3412 (-0.03, 3.54, 65.47 ppm): 1 chemical-shift based assignment, quality = 0.781, support = 4.0, residual support = 54.4: * T QD1 LEU 74 - HB2 SER 69 3.06 +/- 0.44 100.000% *100.0000% (0.78 4.00 54.38) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3413 (0.91, 3.43, 65.93 ppm): 13 chemical-shift based assignments, quality = 0.293, support = 4.95, residual support = 34.5: * QG1 VAL 47 - HA ILE 48 3.19 +/- 0.33 99.097% * 96.8383% (0.29 4.95 34.53) = 99.997% kept QD1 LEU 67 - HA ILE 48 8.48 +/- 0.48 0.436% * 0.4201% (0.31 0.02 0.02) = 0.002% QG1 VAL 105 - HA ILE 48 10.85 +/- 3.00 0.199% * 0.1168% (0.09 0.02 0.02) = 0.000% QG2 VAL 105 - HA ILE 48 12.21 +/- 3.31 0.099% * 0.1446% (0.11 0.02 0.02) = 0.000% QG2 VAL 40 - HA ILE 48 12.46 +/- 0.22 0.036% * 0.3580% (0.27 0.02 0.02) = 0.000% QG2 VAL 80 - HA ILE 48 13.08 +/- 0.34 0.027% * 0.3580% (0.27 0.02 0.02) = 0.000% QG1 VAL 80 - HA ILE 48 12.05 +/- 0.80 0.047% * 0.1926% (0.14 0.02 0.02) = 0.000% QD1 LEU 17 - HA ILE 48 12.28 +/- 0.48 0.043% * 0.1302% (0.10 0.02 0.02) = 0.000% HG12 ILE 68 - HA ILE 48 14.66 +/- 0.44 0.014% * 0.2652% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA ILE 48 24.20 +/- 4.74 0.002% * 0.3030% (0.23 0.02 0.02) = 0.000% QG2 VAL 87 - HA ILE 48 22.56 +/- 0.69 0.001% * 0.3580% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA ILE 48 36.54 +/- 7.40 0.000% * 0.4431% (0.33 0.02 0.02) = 0.000% QG2 VAL 125 - HA ILE 48 43.02 +/-10.07 0.000% * 0.0723% (0.05 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 3414 (0.39, 3.43, 65.93 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 5.44, residual support = 189.8: O T HG12 ILE 48 - HA ILE 48 2.62 +/- 0.20 89.735% * 99.6338% (0.34 5.44 189.91) = 99.958% kept * T QD1 ILE 48 - HA ILE 48 3.81 +/- 0.04 10.265% * 0.3662% (0.34 0.02 189.91) = 0.042% Reference assignment eliminated. Distance limit 4.70 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 = 0.416, support = 6.28, residual support = 189.9: * O T HB ILE 48 - HA ILE 48 3.01 +/- 0.01 90.475% * 98.9993% (0.42 6.28 189.91) = 99.992% kept HD3 PRO 59 - HA ILE 48 4.66 +/- 0.66 9.468% * 0.0708% (0.09 0.02 0.13) = 0.007% HB3 LEU 23 - HA ILE 48 10.93 +/- 0.84 0.051% * 0.2414% (0.32 0.02 0.02) = 0.000% HB2 LEU 17 - HA ILE 48 15.58 +/- 0.57 0.005% * 0.1144% (0.15 0.02 0.02) = 0.000% HB2 GLN 16 - HA ILE 48 19.21 +/- 0.94 0.001% * 0.3507% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 117 - HA ILE 48 37.08 +/- 7.38 0.000% * 0.2234% (0.29 0.02 0.02) = 0.000% Distance limit 5.24 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 = 0.667, support = 2.66, residual support = 11.1: * QE PHE 34 - HG3 LYS+ 32 4.91 +/- 0.29 49.521% * 65.7682% (0.94 3.76 15.70) = 70.634% kept HZ PHE 34 - HG3 LYS+ 32 5.10 +/- 0.37 40.633% * 33.2691% (0.94 1.90 15.70) = 29.318% QD PHE 34 - HG3 LYS+ 32 6.48 +/- 0.20 9.129% * 0.2281% (0.62 0.02 15.70) = 0.045% HN VAL 47 - HG3 LYS+ 32 10.51 +/- 0.57 0.530% * 0.1996% (0.54 0.02 0.02) = 0.002% HN ARG+ 84 - HG3 LYS+ 32 13.23 +/- 0.64 0.131% * 0.1855% (0.50 0.02 0.02) = 0.001% HZ2 TRP 51 - HG3 LYS+ 32 15.15 +/- 0.47 0.057% * 0.3495% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3417 (8.23, 1.13, 24.84 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN SER 49 - HG3 LYS+ 32 11.28 +/- 0.43 25.624% * 13.5002% (0.93 0.02 0.02) = 38.497% HN GLU- 12 - HG3 LYS+ 32 12.25 +/- 1.14 17.049% * 12.3520% (0.85 0.02 0.02) = 23.436% HN ALA 11 - HG3 LYS+ 32 10.63 +/- 1.03 38.181% * 4.6981% (0.32 0.02 0.02) = 19.962% HN LYS+ 81 - HG3 LYS+ 32 15.42 +/- 0.39 3.991% * 13.2918% (0.92 0.02 0.02) = 5.903% HN GLY 58 - HG3 LYS+ 32 16.90 +/- 1.05 2.459% * 13.7424% (0.95 0.02 0.02) = 3.761% HN GLU- 45 - HG3 LYS+ 32 13.83 +/- 0.46 7.486% * 3.8294% (0.26 0.02 0.02) = 3.190% HN VAL 94 - HG3 LYS+ 32 15.84 +/- 0.48 3.357% * 7.2463% (0.50 0.02 0.02) = 2.707% HN LEU 67 - HG3 LYS+ 32 17.90 +/- 0.45 1.595% * 13.2918% (0.92 0.02 0.02) = 2.359% HN VAL 105 - HG3 LYS+ 32 27.16 +/- 2.42 0.149% * 6.7040% (0.46 0.02 0.02) = 0.111% HN THR 106 - HG3 LYS+ 32 29.27 +/- 1.74 0.087% * 6.1748% (0.43 0.02 0.02) = 0.060% HN ASP- 115 - HG3 LYS+ 32 39.92 +/- 6.54 0.022% * 5.1691% (0.36 0.02 0.02) = 0.013% Peak unassigned. Peak 3418 (7.97, 1.48, 24.80 ppm): 4 chemical-shift based assignments, quality = 0.15, support = 4.91, residual support = 31.7: * HN LYS+ 72 - HG3 LYS+ 72 3.80 +/- 0.55 99.939% * 99.0958% (0.15 4.91 31.73) = 100.000% kept HN LEU 43 - HG3 LYS+ 60 14.45 +/- 0.40 0.041% * 0.2581% (0.10 0.02 0.02) = 0.000% HN LEU 43 - HG3 LYS+ 72 17.00 +/- 0.68 0.017% * 0.3329% (0.12 0.02 0.02) = 0.000% HN LYS+ 72 - HG3 LYS+ 60 21.76 +/- 0.56 0.004% * 0.3131% (0.12 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 3419 (8.14, 0.90, 24.44 ppm): 4 chemical-shift based assignments, quality = 0.0744, support = 4.76, residual support = 37.8: * HN SER 41 - QG2 VAL 40 3.95 +/- 0.08 63.445% * 96.9099% (0.07 4.80 38.13) = 99.221% kept HN SER 77 - QG2 VAL 40 4.35 +/- 0.24 36.525% * 1.3202% (0.25 0.02 0.02) = 0.778% HN GLY 26 - QG2 VAL 40 16.13 +/- 0.32 0.014% * 1.0737% (0.20 0.02 0.02) = 0.000% HN SER 88 - QG2 VAL 40 16.13 +/- 1.24 0.016% * 0.6961% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.75, residual support = 1.5: * QD TYR 83 - QG2 VAL 40 3.74 +/- 0.16 95.723% * 99.3247% (0.26 0.75 1.50) = 99.970% kept QE PHE 21 - QG2 VAL 40 6.42 +/- 0.35 4.277% * 0.6753% (0.07 0.02 0.02) = 0.030% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 3422 (3.17, 0.82, 25.69 ppm): 3 chemical-shift based assignments, quality = 0.737, support = 0.0156, residual support = 0.0156: HB3 PHE 34 - QD2 LEU 17 6.82 +/- 0.21 75.979% * 45.0181% (0.95 0.02 0.02) = 77.861% kept * T HD3 ARG+ 84 - QD2 LEU 17 8.67 +/- 0.75 20.160% * 46.6475% (0.98 0.02 0.36) = 21.407% HB3 HIS+ 98 - QD2 LEU 17 11.23 +/- 0.26 3.861% * 8.3344% (0.18 0.02 0.02) = 0.732% Reference assignment eliminated. Distance limit 5.50 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 3423 (3.98, 0.82, 25.69 ppm): 3 chemical-shift based assignments, quality = 0.354, support = 0.0188, residual support = 0.0188: HB THR 95 - QD2 LEU 17 5.39 +/- 0.43 96.474% * 24.3092% (0.38 0.02 0.02) = 94.210% kept HA1 GLY 92 - QD2 LEU 17 10.71 +/- 0.60 1.991% * 61.2706% (0.95 0.02 0.02) = 4.902% HA THR 38 - QD2 LEU 17 10.96 +/- 0.26 1.534% * 14.4202% (0.22 0.02 0.02) = 0.889% Distance limit 5.50 A violated in 7 structures by 0.13 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3424 (4.29, 0.82, 25.69 ppm): 13 chemical-shift based assignments, quality = 0.605, support = 2.47, residual support = 38.8: HA ILE 29 - QD2 LEU 17 4.91 +/- 0.17 62.324% * 91.2346% (0.61 2.47 38.94) = 99.678% kept * HA ARG+ 84 - QD2 LEU 17 6.05 +/- 0.62 20.680% * 0.4563% (0.38 0.02 0.36) = 0.165% HA VAL 94 - QD2 LEU 17 6.58 +/- 0.37 11.094% * 0.4999% (0.41 0.02 0.02) = 0.097% HA SER 85 - QD2 LEU 17 8.84 +/- 0.74 1.976% * 0.4563% (0.38 0.02 0.02) = 0.016% HA PRO 52 - QD2 LEU 17 8.83 +/- 0.46 1.861% * 0.4563% (0.38 0.02 0.02) = 0.015% HA ASP- 36 - QD2 LEU 17 10.57 +/- 0.20 0.613% * 1.2051% (0.99 0.02 0.02) = 0.013% HA LEU 90 - QD2 LEU 17 10.80 +/- 0.84 0.585% * 0.8352% (0.69 0.02 0.02) = 0.009% HA ALA 93 - QD2 LEU 17 10.23 +/- 0.37 0.756% * 0.4999% (0.41 0.02 0.02) = 0.007% HA GLU- 56 - QD2 LEU 17 14.64 +/- 1.63 0.105% * 0.2406% (0.20 0.02 0.02) = 0.000% HA THR 106 - QD2 LEU 17 24.80 +/- 1.46 0.004% * 1.1502% (0.95 0.02 0.02) = 0.000% HA CYS 121 - QD2 LEU 17 42.88 +/- 9.35 0.000% * 1.1734% (0.97 0.02 0.02) = 0.000% HB3 CYS 121 - QD2 LEU 17 42.93 +/- 9.20 0.000% * 1.0547% (0.87 0.02 0.02) = 0.000% HA VAL 122 - QD2 LEU 17 44.23 +/-10.61 0.001% * 0.7375% (0.61 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.23 A violated in 1 structures by 0.01 A, kept. Peak 3425 (4.54, 0.82, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.43, residual support = 99.4: * HA LEU 17 - QD2 LEU 17 3.57 +/- 0.10 99.263% * 99.1400% (0.73 5.43 99.44) = 99.998% kept HB THR 46 - QD2 LEU 17 8.29 +/- 0.41 0.692% * 0.2449% (0.49 0.02 0.02) = 0.002% HA LYS+ 55 - QD2 LEU 17 13.18 +/- 0.65 0.042% * 0.1120% (0.22 0.02 0.02) = 0.000% HA ALA 103 - QD2 LEU 17 20.66 +/- 0.62 0.003% * 0.5031% (1.00 0.02 0.02) = 0.000% Distance limit 5.47 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 = 0.307, support = 4.11, residual support = 99.1: * O T HG LEU 17 - QD2 LEU 17 2.13 +/- 0.01 61.137% * 94.0564% (0.31 4.13 99.44) = 99.619% kept HB ILE 19 - QD2 LEU 17 2.36 +/- 0.25 35.653% * 0.5038% (0.34 0.02 20.79) = 0.311% HD3 LYS+ 32 - QD2 LEU 17 3.97 +/- 0.66 2.689% * 1.2336% (0.84 0.02 2.01) = 0.057% HB3 LYS+ 32 - QD2 LEU 17 4.75 +/- 0.13 0.509% * 1.4253% (0.97 0.02 2.01) = 0.013% HB3 PRO 52 - QD2 LEU 17 9.16 +/- 0.42 0.010% * 1.0145% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 17 13.63 +/- 0.73 0.001% * 0.3288% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 81 - QD2 LEU 17 13.38 +/- 0.62 0.001% * 0.2923% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD2 LEU 17 17.60 +/- 0.54 0.000% * 0.3683% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 17 29.68 +/- 3.59 0.000% * 0.7770% (0.53 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.997, support = 0.464, residual support = 20.8: HG13 ILE 19 - QD2 LEU 17 3.58 +/- 0.36 94.101% * 83.3412% (1.00 0.46 20.79) = 99.874% kept HB3 MET 97 - QD2 LEU 17 6.20 +/- 0.28 4.157% * 1.7512% (0.49 0.02 0.02) = 0.093% HG2 PRO 52 - QD2 LEU 17 9.07 +/- 0.26 0.395% * 3.4032% (0.95 0.02 0.02) = 0.017% HG3 ARG+ 84 - QD2 LEU 17 8.23 +/- 0.82 1.138% * 0.7120% (0.20 0.02 0.36) = 0.010% HB3 LYS+ 81 - QD2 LEU 17 11.39 +/- 0.49 0.113% * 2.6124% (0.73 0.02 0.02) = 0.004% HD3 LYS+ 55 - QD2 LEU 17 13.79 +/- 0.82 0.034% * 3.5658% (0.99 0.02 0.02) = 0.002% HB ILE 100 - QD2 LEU 17 13.84 +/- 0.53 0.032% * 1.3502% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 66 - QD2 LEU 17 13.99 +/- 0.25 0.029% * 1.2272% (0.34 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 17 52.85 +/-12.90 0.000% * 2.0368% (0.57 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3428 (1.37, 0.82, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.72, residual support = 99.4: * O T HB3 LEU 17 - QD2 LEU 17 3.16 +/- 0.02 93.869% * 97.7402% (0.80 5.72 99.44) = 99.982% kept HB3 LYS+ 20 - QD2 LEU 17 5.69 +/- 0.09 2.763% * 0.4038% (0.95 0.02 0.02) = 0.012% HD3 LYS+ 20 - QD2 LEU 17 5.94 +/- 0.59 2.665% * 0.1064% (0.25 0.02 0.02) = 0.003% QB ALA 11 - QD2 LEU 17 7.81 +/- 0.78 0.578% * 0.4119% (0.97 0.02 0.02) = 0.003% QG2 THR 39 - QD2 LEU 17 10.74 +/- 0.16 0.061% * 0.3565% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 81 - QD2 LEU 17 12.44 +/- 0.56 0.027% * 0.2932% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 78 - QD2 LEU 17 13.57 +/- 0.67 0.016% * 0.4119% (0.97 0.02 0.02) = 0.000% T HG13 ILE 68 - QD2 LEU 17 12.80 +/- 0.60 0.022% * 0.2761% (0.65 0.02 0.02) = 0.000% Distance limit 4.76 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 = 76.0: * O HA LYS+ 81 - HG3 LYS+ 81 3.87 +/- 0.29 99.889% * 99.0249% (0.29 3.76 76.04) = 99.999% kept HB3 SER 69 - HG3 LYS+ 81 12.46 +/- 1.00 0.109% * 0.4438% (0.24 0.02 0.02) = 0.000% HB2 TRP 51 - HG3 LYS+ 81 23.21 +/- 0.89 0.002% * 0.5313% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.52, residual support = 76.0: * O T HA LYS+ 81 - HG2 LYS+ 81 3.51 +/- 0.34 99.789% * 97.8439% (0.54 4.52 76.04) = 99.999% kept HB3 SER 69 - HG2 LYS+ 81 11.66 +/- 0.92 0.093% * 0.3649% (0.46 0.02 0.02) = 0.000% HB2 TRP 51 - HG2 LYS+ 32 12.03 +/- 0.26 0.067% * 0.4791% (0.60 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 32 13.45 +/- 0.52 0.034% * 0.4749% (0.60 0.02 0.02) = 0.000% HB3 SER 69 - HG2 LYS+ 32 15.49 +/- 0.53 0.015% * 0.4002% (0.50 0.02 0.02) = 0.000% HB2 TRP 51 - HG2 LYS+ 81 23.14 +/- 0.72 0.001% * 0.4369% (0.55 0.02 0.02) = 0.000% Distance limit 5.28 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 = 43.6: * O HA PRO 31 - HG2 PRO 31 3.97 +/- 0.00 99.932% * 96.7857% (0.58 4.08 43.55) = 100.000% kept HA ILE 68 - HG3 LYS+ 63 15.29 +/- 0.68 0.032% * 0.4591% (0.57 0.02 0.02) = 0.000% HA SER 69 - HG3 LYS+ 63 19.08 +/- 0.65 0.008% * 0.5954% (0.73 0.02 0.02) = 0.000% HA MET 97 - HG3 LYS+ 63 18.52 +/- 0.81 0.010% * 0.3401% (0.42 0.02 0.02) = 0.000% HA MET 97 - HG2 PRO 31 18.64 +/- 0.19 0.009% * 0.3214% (0.40 0.02 0.02) = 0.000% HA SER 69 - HG2 PRO 31 21.11 +/- 0.28 0.004% * 0.5627% (0.69 0.02 0.02) = 0.000% HA ILE 68 - HG2 PRO 31 23.18 +/- 0.20 0.003% * 0.4338% (0.53 0.02 0.02) = 0.000% HA PRO 31 - HG3 LYS+ 63 25.78 +/- 0.64 0.001% * 0.5018% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 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 = 43.6: * O HA PRO 31 - HG3 PRO 31 3.88 +/- 0.00 99.984% * 98.2933% (0.81 3.20 43.55) = 100.000% kept HA MET 97 - HG3 PRO 31 18.19 +/- 0.21 0.009% * 0.4162% (0.55 0.02 0.02) = 0.000% HA SER 69 - HG3 PRO 31 20.64 +/- 0.27 0.004% * 0.7287% (0.96 0.02 0.02) = 0.000% HA ILE 68 - HG3 PRO 31 22.92 +/- 0.21 0.002% * 0.5618% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 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 = 43.6: * O T HG2 PRO 31 - HG3 PRO 31 1.75 +/- 0.00 99.996% * 96.8927% (0.85 3.97 43.55) = 100.000% kept HB3 GLU- 18 - HG3 PRO 31 10.59 +/- 0.50 0.002% * 0.3945% (0.69 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG3 PRO 31 11.80 +/- 1.64 0.001% * 0.4829% (0.84 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG3 PRO 31 14.09 +/- 0.80 0.000% * 0.4274% (0.74 0.02 0.02) = 0.000% HG2 ARG+ 84 - HG3 PRO 31 16.00 +/- 1.29 0.000% * 0.4115% (0.72 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 PRO 31 19.27 +/- 0.62 0.000% * 0.0975% (0.17 0.02 0.02) = 0.000% T HG3 LYS+ 63 - HG3 PRO 31 28.44 +/- 0.70 0.000% * 0.4916% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 63 - HG3 PRO 31 28.41 +/- 0.47 0.000% * 0.3578% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 108 - HG3 PRO 31 36.04 +/- 4.33 0.000% * 0.3578% (0.62 0.02 0.02) = 0.000% HB2 GLU- 109 - HG3 PRO 31 35.21 +/- 4.31 0.000% * 0.0863% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.687, support = 5.27, residual support = 195.2: * O T HB3 LEU 43 - HG LEU 43 2.63 +/- 0.30 99.588% * 97.1655% (0.69 5.27 195.23) = 99.999% kept HG2 GLU- 45 - HG LEU 43 8.37 +/- 1.23 0.271% * 0.2678% (0.50 0.02 0.02) = 0.001% HB3 GLU- 75 - HG LEU 43 8.62 +/- 0.43 0.105% * 0.3670% (0.68 0.02 0.02) = 0.000% HB VAL 65 - HG LEU 43 10.91 +/- 0.98 0.026% * 0.2207% (0.41 0.02 0.02) = 0.000% HB2 ASP- 28 - HG LEU 43 13.01 +/- 1.10 0.008% * 0.1463% (0.27 0.02 0.02) = 0.000% T HB VAL 87 - HG LEU 43 18.99 +/- 0.88 0.001% * 0.3890% (0.72 0.02 0.02) = 0.000% HB2 GLU- 56 - HG LEU 43 20.40 +/- 1.28 0.001% * 0.3864% (0.72 0.02 0.02) = 0.000% T HB VAL 105 - HG LEU 43 23.39 +/- 1.85 0.000% * 0.3382% (0.63 0.02 0.02) = 0.000% HG2 PRO 112 - HG LEU 43 35.35 +/- 5.02 0.000% * 0.3383% (0.63 0.02 0.02) = 0.000% T HB2 LYS+ 110 - HG LEU 43 33.43 +/- 4.00 0.000% * 0.0772% (0.14 0.02 0.02) = 0.000% T HB2 MET 118 - HG LEU 43 45.70 +/- 9.53 0.000% * 0.1463% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 110 - HG LEU 43 34.48 +/- 4.69 0.000% * 0.0602% (0.11 0.02 0.02) = 0.000% T HB VAL 125 - HG LEU 43 59.22 +/-15.24 0.000% * 0.0972% (0.18 0.02 0.02) = 0.000% Distance limit 5.24 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 = 0.325, support = 3.98, residual support = 28.6: * HA VAL 40 - HG LEU 43 3.54 +/- 0.43 90.977% * 97.3033% (0.33 3.98 28.64) = 99.953% kept HA VAL 80 - HG LEU 43 5.39 +/- 0.60 8.716% * 0.4481% (0.30 0.02 11.96) = 0.044% HA VAL 62 - HG LEU 43 10.71 +/- 0.37 0.155% * 0.9775% (0.65 0.02 0.02) = 0.002% HA ILE 48 - HG LEU 43 11.50 +/- 0.56 0.123% * 1.0803% (0.72 0.02 0.02) = 0.002% HD3 PRO 31 - HG LEU 43 14.61 +/- 0.67 0.029% * 0.1909% (0.13 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 3437 (4.98, 0.45, 25.58 ppm): 10 chemical-shift based assignments, quality = 0.183, support = 1.84, residual support = 1.4: * HA ILE 68 - QD2 LEU 74 2.81 +/- 0.82 68.433% * 22.3255% (0.29 2.91 2.22) = 63.090% kept HA SER 69 - QD2 LEU 74 3.77 +/- 0.42 11.580% * 76.5011% (0.71 4.08 54.38) = 36.581% HA MET 97 - QD2 LEU 74 3.68 +/- 0.27 18.297% * 0.4249% (0.81 0.02 0.02) = 0.321% HA HIS+ 98 - QD2 LEU 74 6.22 +/- 0.26 0.744% * 0.1249% (0.24 0.02 0.02) = 0.004% HA MET 97 - QD2 LEU 43 7.62 +/- 1.34 0.461% * 0.1477% (0.28 0.02 0.02) = 0.003% HA SER 69 - QD2 LEU 43 8.93 +/- 1.29 0.170% * 0.1304% (0.25 0.02 0.02) = 0.001% HA ILE 68 - QD2 LEU 43 8.81 +/- 1.21 0.193% * 0.0533% (0.10 0.02 0.02) = 0.000% HA HIS+ 98 - QD2 LEU 43 9.71 +/- 1.19 0.085% * 0.0434% (0.08 0.02 0.02) = 0.000% HA PRO 31 - QD2 LEU 43 10.76 +/- 0.42 0.030% * 0.0642% (0.12 0.02 0.02) = 0.000% HA PRO 31 - QD2 LEU 74 14.20 +/- 0.69 0.008% * 0.1846% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3439 (3.94, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 5.54, residual support = 176.6: * T HA LEU 74 - QD2 LEU 74 3.56 +/- 0.41 96.602% * 99.1592% (0.84 5.54 176.65) = 99.995% kept HB THR 96 - QD2 LEU 74 7.32 +/- 0.38 1.556% * 0.1900% (0.45 0.02 0.02) = 0.003% T HA LEU 74 - QD2 LEU 43 7.67 +/- 1.00 1.612% * 0.1244% (0.29 0.02 0.02) = 0.002% HB THR 96 - QD2 LEU 43 10.43 +/- 1.26 0.228% * 0.0661% (0.16 0.02 0.02) = 0.000% HA1 GLY 114 - QD2 LEU 74 33.24 +/- 5.62 0.001% * 0.3416% (0.81 0.02 0.02) = 0.000% HA1 GLY 114 - QD2 LEU 43 33.23 +/- 4.77 0.000% * 0.1188% (0.28 0.02 0.02) = 0.000% Distance limit 5.25 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 = 0.214, support = 0.682, residual support = 11.9: HB VAL 80 - QD2 LEU 43 2.86 +/- 0.65 96.193% * 50.2791% (0.21 0.68 11.96) = 99.715% kept HB VAL 80 - QD2 LEU 74 6.71 +/- 1.09 1.171% * 4.2263% (0.62 0.02 0.02) = 0.102% HB2 LYS+ 44 - QD2 LEU 74 7.51 +/- 0.47 0.584% * 5.5056% (0.81 0.02 0.02) = 0.066% HG3 GLU- 75 - QD2 LEU 74 7.19 +/- 0.32 0.681% * 4.6604% (0.68 0.02 35.43) = 0.065% HB2 LYS+ 44 - QD2 LEU 43 6.88 +/- 0.41 0.933% * 1.9142% (0.28 0.02 20.92) = 0.037% HG3 GLU- 75 - QD2 LEU 43 8.00 +/- 0.72 0.364% * 1.6203% (0.24 0.02 0.02) = 0.012% HG2 GLU- 64 - QD2 LEU 74 11.88 +/- 0.62 0.037% * 1.7964% (0.26 0.02 0.02) = 0.001% HG2 GLU- 64 - QD2 LEU 43 12.98 +/- 0.69 0.022% * 0.6246% (0.09 0.02 0.02) = 0.000% HG3 GLU- 54 - QD2 LEU 74 16.20 +/- 1.26 0.006% * 2.1844% (0.32 0.02 0.02) = 0.000% HG3 GLU- 54 - QD2 LEU 43 16.01 +/- 1.31 0.006% * 0.7595% (0.11 0.02 0.02) = 0.000% HB3 PRO 112 - QD2 LEU 74 29.93 +/- 5.11 0.001% * 5.4000% (0.79 0.02 0.02) = 0.000% HG3 GLU- 107 - QD2 LEU 74 23.09 +/- 2.49 0.001% * 1.7964% (0.26 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 74 29.73 +/- 4.91 0.000% * 5.5699% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD2 LEU 74 38.11 +/- 8.93 0.000% * 4.6604% (0.68 0.02 0.02) = 0.000% HB3 PRO 116 - QD2 LEU 74 36.27 +/- 7.76 0.000% * 2.1844% (0.32 0.02 0.02) = 0.000% HG3 GLU- 107 - QD2 LEU 43 24.41 +/- 2.33 0.001% * 0.6246% (0.09 0.02 0.02) = 0.000% HB3 PRO 112 - QD2 LEU 43 30.26 +/- 4.34 0.000% * 1.8775% (0.27 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 43 29.93 +/- 4.04 0.000% * 1.9365% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD2 LEU 43 37.86 +/- 7.78 0.000% * 1.6203% (0.24 0.02 0.02) = 0.000% HB3 PRO 116 - QD2 LEU 43 36.09 +/- 6.64 0.000% * 0.7595% (0.11 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 3441 (7.97, 3.44, 66.51 ppm): 4 chemical-shift based assignments, quality = 0.19, support = 4.48, residual support = 28.6: * HN LEU 43 - HA VAL 40 3.09 +/- 0.10 99.697% * 96.6938% (0.19 4.48 28.64) = 99.997% kept HN LEU 43 - HA VAL 62 8.35 +/- 0.45 0.273% * 1.1389% (0.50 0.02 0.02) = 0.003% HN LYS+ 72 - HA VAL 40 12.27 +/- 0.20 0.026% * 0.5953% (0.26 0.02 0.02) = 0.000% HN LYS+ 72 - HA VAL 62 16.79 +/- 0.36 0.004% * 1.5720% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.341, support = 2.41, residual support = 2.31: * HN LYS+ 44 - HA VAL 40 4.15 +/- 0.19 86.865% * 91.4290% (0.34 2.41 2.32) = 99.693% kept HN LYS+ 44 - HA VAL 62 5.90 +/- 0.40 11.923% * 2.0008% (0.90 0.02 0.02) = 0.299% HN THR 38 - HA VAL 40 8.54 +/- 0.13 1.173% * 0.4535% (0.20 0.02 0.02) = 0.007% HN THR 38 - HA VAL 62 15.84 +/- 0.45 0.029% * 1.1975% (0.54 0.02 0.02) = 0.000% HN LEU 90 - HA VAL 40 21.95 +/- 0.97 0.004% * 0.8010% (0.36 0.02 0.02) = 0.000% HD22 ASN 89 - HA VAL 40 22.90 +/- 1.88 0.004% * 0.5502% (0.25 0.02 0.02) = 0.000% HN LEU 90 - HA VAL 62 29.74 +/- 1.05 0.001% * 2.1152% (0.96 0.02 0.02) = 0.000% HD22 ASN 89 - HA VAL 62 30.22 +/- 2.46 0.001% * 1.4529% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3443 (7.06, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.855, support = 0.75, residual support = 1.5: * QD TYR 83 - HA VAL 80 2.03 +/- 0.17 99.941% * 99.0601% (0.85 0.75 1.50) = 99.999% kept QE PHE 21 - HA VAL 80 7.40 +/- 0.43 0.059% * 0.9399% (0.30 0.02 0.02) = 0.001% Distance limit 5.50 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 = 1.5: * HN TYR 83 - HA VAL 80 3.76 +/- 0.39 99.990% * 99.3380% (0.98 0.75 1.50) = 100.000% kept HD21 ASN 89 - HA VAL 80 18.50 +/- 1.56 0.010% * 0.6620% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3445 (8.58, 3.45, 67.59 ppm): 4 chemical-shift based assignments, quality = 0.932, support = 4.36, residual support = 28.2: * O HN VAL 80 - HA VAL 80 2.76 +/- 0.01 99.556% * 98.9145% (0.93 4.36 28.19) = 99.998% kept HN THR 39 - HA VAL 80 7.35 +/- 0.30 0.292% * 0.4430% (0.91 0.02 0.02) = 0.001% HN LYS+ 20 - HA VAL 80 8.31 +/- 0.43 0.142% * 0.1637% (0.34 0.02 0.02) = 0.000% HN VAL 73 - HA VAL 80 12.94 +/- 0.50 0.010% * 0.4788% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.806, support = 0.907, residual support = 9.61: * QD PHE 21 - HA VAL 47 5.01 +/- 0.34 67.450% * 95.7341% (0.81 0.91 9.65) = 99.598% kept HZ PHE 21 - HA VAL 47 5.73 +/- 0.35 32.522% * 0.8000% (0.31 0.02 9.65) = 0.401% HD22 ASN 15 - HA VAL 47 19.07 +/- 1.92 0.028% * 1.1415% (0.44 0.02 0.02) = 0.000% HD21 ASN 119 - HA VAL 47 43.34 +/- 8.19 0.000% * 2.3244% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.178, support = 0.472, residual support = 0.926: HN GLU- 50 - HA VAL 47 2.91 +/- 0.17 99.994% * 57.9852% (0.18 0.47 0.93) = 99.999% kept HN GLY 71 - HA VAL 47 17.33 +/- 0.43 0.002% * 11.9917% (0.87 0.02 0.02) = 0.001% HN ALA 103 - HA VAL 47 16.82 +/- 0.72 0.003% * 9.4961% (0.69 0.02 0.02) = 0.000% HN LYS+ 108 - HA VAL 47 23.88 +/- 3.37 0.001% * 11.9917% (0.87 0.02 0.02) = 0.000% HN GLU- 109 - HA VAL 47 25.18 +/- 3.33 0.000% * 8.5353% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 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 = 2.44, residual support = 8.27: * HN ILE 100 - QD1 LEU 67 4.09 +/- 0.15 100.000% *100.0000% (0.76 2.44 8.27) = 100.000% kept Distance limit 5.27 A violated in 0 structures by 0.00 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 42.44 +/- 5.44 100.000% *100.0000% (0.49 0.02 0.02) = 100.000% kept Distance limit 5.39 A violated in 20 structures by 37.05 A, eliminated. Peak unassigned. Peak 3453 (8.23, 1.27, 24.84 ppm): 22 chemical-shift based assignments, quality = 0.788, support = 5.56, residual support = 76.0: * HN LYS+ 81 - HG2 LYS+ 81 2.94 +/- 0.61 99.716% * 94.7509% (0.79 5.56 76.04) = 99.999% kept HN SER 49 - HG2 LYS+ 32 11.65 +/- 0.26 0.050% * 0.4088% (0.95 0.02 0.02) = 0.000% HN ALA 11 - HG2 LYS+ 32 10.36 +/- 0.89 0.104% * 0.1422% (0.33 0.02 0.02) = 0.000% HN GLU- 12 - HG2 LYS+ 32 11.95 +/- 1.06 0.038% * 0.3740% (0.87 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 32 14.12 +/- 0.41 0.016% * 0.4024% (0.93 0.02 0.02) = 0.000% HN VAL 94 - HG2 LYS+ 32 14.21 +/- 0.48 0.015% * 0.2194% (0.51 0.02 0.02) = 0.000% HN VAL 94 - HG2 LYS+ 81 14.62 +/- 0.56 0.013% * 0.1856% (0.43 0.02 0.02) = 0.000% HN GLU- 45 - HG2 LYS+ 32 13.45 +/- 0.35 0.020% * 0.1159% (0.27 0.02 0.02) = 0.000% HN GLY 58 - HG2 LYS+ 32 17.18 +/- 1.00 0.005% * 0.4161% (0.96 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 32 16.91 +/- 0.34 0.005% * 0.4024% (0.93 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 81 15.60 +/- 1.06 0.006% * 0.3405% (0.79 0.02 0.02) = 0.000% HN GLU- 45 - HG2 LYS+ 81 15.10 +/- 0.80 0.007% * 0.0981% (0.23 0.02 0.02) = 0.000% HN SER 49 - HG2 LYS+ 81 20.14 +/- 0.70 0.002% * 0.3459% (0.80 0.02 0.02) = 0.000% HN GLU- 12 - HG2 LYS+ 81 24.42 +/- 1.63 0.001% * 0.3164% (0.73 0.02 0.02) = 0.000% HN ALA 11 - HG2 LYS+ 81 23.09 +/- 2.28 0.001% * 0.1204% (0.28 0.02 0.02) = 0.000% HN GLY 58 - HG2 LYS+ 81 26.66 +/- 1.13 0.000% * 0.3521% (0.81 0.02 0.02) = 0.000% HN VAL 105 - HG2 LYS+ 32 27.05 +/- 2.18 0.000% * 0.2030% (0.47 0.02 0.02) = 0.000% HN THR 106 - HG2 LYS+ 32 29.23 +/- 1.50 0.000% * 0.1870% (0.43 0.02 0.02) = 0.000% HN VAL 105 - HG2 LYS+ 81 31.39 +/- 1.35 0.000% * 0.1718% (0.40 0.02 0.02) = 0.000% HN THR 106 - HG2 LYS+ 81 33.11 +/- 1.84 0.000% * 0.1582% (0.37 0.02 0.02) = 0.000% HN ASP- 115 - HG2 LYS+ 32 40.57 +/- 6.45 0.000% * 0.1565% (0.36 0.02 0.02) = 0.000% HN ASP- 115 - HG2 LYS+ 81 48.70 +/- 7.33 0.000% * 0.1324% (0.31 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 3454 (7.34, 1.27, 24.84 ppm): 12 chemical-shift based assignments, quality = 0.643, support = 2.17, residual support = 10.6: * QE PHE 34 - HG2 LYS+ 32 3.69 +/- 0.34 63.195% * 44.9232% (0.96 3.23 15.70) = 67.230% kept HZ PHE 34 - HG2 LYS+ 32 4.35 +/- 0.28 25.983% * 53.1897% (0.96 3.82 15.70) = 32.729% QD PHE 34 - HG2 LYS+ 32 5.35 +/- 0.29 6.581% * 0.1817% (0.62 0.02 15.70) = 0.028% HN ARG+ 84 - HG2 LYS+ 81 5.96 +/- 0.23 3.722% * 0.1251% (0.43 0.02 21.45) = 0.011% QD PHE 34 - HG2 LYS+ 81 9.89 +/- 0.64 0.194% * 0.1538% (0.53 0.02 0.02) = 0.001% HN VAL 47 - HG2 LYS+ 32 10.19 +/- 0.46 0.149% * 0.1590% (0.55 0.02 0.02) = 0.001% QE PHE 34 - HG2 LYS+ 81 11.83 +/- 0.66 0.064% * 0.2356% (0.81 0.02 0.02) = 0.000% HN ARG+ 84 - HG2 LYS+ 32 11.66 +/- 0.66 0.065% * 0.1478% (0.51 0.02 0.02) = 0.000% HZ PHE 34 - HG2 LYS+ 81 14.25 +/- 0.75 0.021% * 0.2356% (0.81 0.02 0.02) = 0.000% HZ2 TRP 51 - HG2 LYS+ 32 14.91 +/- 0.30 0.015% * 0.2784% (0.96 0.02 0.02) = 0.000% HN VAL 47 - HG2 LYS+ 81 16.11 +/- 0.69 0.010% * 0.1346% (0.46 0.02 0.02) = 0.000% HZ2 TRP 51 - HG2 LYS+ 81 23.33 +/- 0.64 0.001% * 0.2356% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3455 (4.48, 1.27, 24.84 ppm): 18 chemical-shift based assignments, quality = 0.666, support = 2.5, residual support = 22.7: * O HA LYS+ 32 - HG2 LYS+ 32 3.51 +/- 0.06 25.459% * 83.0695% (0.96 3.62 32.77) = 69.163% kept HB THR 79 - HG2 LYS+ 81 2.83 +/- 0.96 74.287% * 12.6924% (0.31 1.74 9.13) = 30.835% HA GLU- 50 - HG2 LYS+ 32 8.16 +/- 0.30 0.197% * 0.1147% (0.24 0.02 0.02) = 0.001% HA SER 77 - HG2 LYS+ 81 9.59 +/- 1.16 0.044% * 0.2827% (0.59 0.02 0.02) = 0.000% HA LYS+ 32 - HG2 LYS+ 81 16.18 +/- 1.00 0.004% * 0.3885% (0.81 0.02 0.02) = 0.000% HA ILE 100 - HG2 LYS+ 32 18.14 +/- 0.29 0.001% * 0.3517% (0.74 0.02 0.02) = 0.000% HB THR 79 - HG2 LYS+ 32 16.73 +/- 0.53 0.002% * 0.1727% (0.36 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 32 15.87 +/- 0.74 0.003% * 0.0806% (0.17 0.02 0.02) = 0.000% HA SER 77 - HG2 LYS+ 32 21.95 +/- 0.45 0.000% * 0.3341% (0.70 0.02 0.02) = 0.000% HA GLN 102 - HG2 LYS+ 32 23.34 +/- 0.31 0.000% * 0.3517% (0.74 0.02 0.02) = 0.000% HA ILE 100 - HG2 LYS+ 81 22.14 +/- 0.82 0.000% * 0.2976% (0.62 0.02 0.02) = 0.000% HA GLU- 50 - HG2 LYS+ 81 20.49 +/- 0.80 0.001% * 0.0971% (0.20 0.02 0.02) = 0.000% HA GLN 102 - HG2 LYS+ 81 26.02 +/- 1.03 0.000% * 0.2976% (0.62 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 81 27.59 +/- 1.33 0.000% * 0.0682% (0.14 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 32 53.95 +/-12.40 0.000% * 0.3341% (0.70 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 32 61.36 +/-13.92 0.000% * 0.4248% (0.89 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 81 68.49 +/-17.07 0.000% * 0.3594% (0.75 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 81 61.56 +/-14.89 0.000% * 0.2827% (0.59 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3456 (3.49, 1.13, 24.84 ppm): 2 chemical-shift based assignments, quality = 0.95, support = 0.987, residual support = 1.97: HA1 GLY 30 - HG3 LYS+ 32 4.08 +/- 0.58 99.996% * 99.5998% (0.95 0.99 1.97) = 100.000% kept HA1 GLY 71 - HG3 LYS+ 32 22.96 +/- 0.57 0.004% * 0.4002% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3457 (3.49, 1.27, 24.84 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 0.987, residual support = 1.97: HA1 GLY 30 - HG2 LYS+ 32 4.64 +/- 0.17 99.950% * 97.6028% (0.96 0.99 1.97) = 100.000% kept HA1 GLY 30 - HG2 LYS+ 81 20.67 +/- 0.79 0.013% * 1.6732% (0.81 0.02 0.02) = 0.000% HA1 GLY 71 - HG2 LYS+ 81 18.48 +/- 1.01 0.027% * 0.3319% (0.16 0.02 0.02) = 0.000% HA1 GLY 71 - HG2 LYS+ 32 21.55 +/- 0.52 0.010% * 0.3922% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3458 (3.18, 0.93, 24.69 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HB3 PHE 34 - QG2 VAL 40 7.61 +/- 0.43 45.213% * 25.6548% (0.23 0.02 0.02) = 43.532% T HD3 ARG+ 84 - QG2 VAL 40 7.92 +/- 0.63 36.521% * 30.6462% (0.27 0.02 0.02) = 42.004% T HB3 PHE 34 - QD1 LEU 17 9.41 +/- 0.19 12.672% * 19.9124% (0.18 0.02 0.02) = 9.470% * T HD3 ARG+ 84 - QD1 LEU 17 10.90 +/- 0.75 5.595% * 23.7866% (0.21 0.02 0.36) = 4.994% Reference assignment eliminated. Peak unassigned. Peak 3459 (8.99, 0.93, 24.65 ppm): 4 chemical-shift based assignments, quality = 0.082, support = 4.34, residual support = 20.8: HN ILE 19 - QD1 LEU 17 3.82 +/- 0.06 93.802% * 98.4804% (0.08 4.34 20.79) = 99.983% kept HN MET 97 - QD1 LEU 17 6.25 +/- 0.24 5.025% * 0.1786% (0.03 0.02 0.02) = 0.010% HN MET 97 - QG2 VAL 40 8.44 +/- 0.36 0.843% * 0.3785% (0.07 0.02 0.02) = 0.003% HN ILE 19 - QG2 VAL 40 9.87 +/- 0.39 0.329% * 0.9626% (0.17 0.02 0.02) = 0.003% Reference assignment not found: HN LEU 17 - QD1 LEU 17 Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 3460 (8.61, 1.03, 24.99 ppm): 4 chemical-shift based assignments, quality = 0.715, support = 3.68, residual support = 33.9: * HN LYS+ 20 - HG3 LYS+ 20 4.32 +/- 0.15 99.496% * 99.4210% (0.71 3.68 33.93) = 99.998% kept HN SER 85 - HG3 LYS+ 20 10.89 +/- 0.83 0.417% * 0.3338% (0.44 0.02 0.02) = 0.001% HN VAL 80 - HG3 LYS+ 20 14.81 +/- 0.46 0.062% * 0.1149% (0.15 0.02 0.02) = 0.000% HN THR 39 - HG3 LYS+ 20 17.22 +/- 0.31 0.025% * 0.1304% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.127, support = 0.0113, residual support = 0.0113: HN LYS+ 55 - HG2 LYS+ 32 14.33 +/- 0.61 38.138% * 19.0744% (0.22 0.02 0.02) = 56.480% kept HN ALA 93 - HG2 LYS+ 32 15.38 +/- 0.65 25.137% * 7.7551% (0.09 0.02 0.02) = 15.135% HN LYS+ 63 - HG2 LYS+ 32 20.50 +/- 0.39 4.479% * 39.1872% (0.46 0.02 0.02) = 13.626% HN ALA 93 - HG2 LYS+ 81 15.13 +/- 0.87 27.936% * 3.9921% (0.05 0.02 0.02) = 8.659% HN LYS+ 63 - HG2 LYS+ 81 21.62 +/- 1.19 3.502% * 20.1723% (0.24 0.02 0.02) = 5.485% HN LYS+ 55 - HG2 LYS+ 81 27.23 +/- 0.75 0.808% * 9.8189% (0.12 0.02 0.02) = 0.616% Distance limit 5.50 A violated in 20 structures by 8.83 A, eliminated. Peak unassigned. Peak 3462 (4.78, 1.28, 25.06 ppm): 4 chemical-shift based assignments, quality = 0.432, support = 0.0188, residual support = 0.0188: HA ASN 15 - HG2 LYS+ 32 10.88 +/- 0.75 82.696% * 50.4465% (0.46 0.02 0.02) = 93.898% kept HA LEU 23 - HG2 LYS+ 32 14.61 +/- 0.22 14.815% * 15.5702% (0.14 0.02 0.02) = 5.192% HA ASN 15 - HG2 LYS+ 81 22.69 +/- 1.11 1.140% * 25.9683% (0.24 0.02 0.02) = 0.667% HA LEU 23 - HG2 LYS+ 81 21.85 +/- 0.65 1.348% * 8.0150% (0.07 0.02 0.02) = 0.243% Distance limit 5.50 A violated in 20 structures by 5.38 A, eliminated. Peak unassigned. Peak 3463 (4.51, 1.40, 25.25 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 55 - HG3 LYS+ 113 26.70 +/- 4.87 32.193% * 25.0370% (0.11 0.02 0.02) = 49.988% HA CYS 123 - HG3 LYS+ 113 26.60 +/- 3.16 27.879% * 9.9335% (0.04 0.02 0.02) = 17.175% HA ALA 103 - HG3 LYS+ 113 26.76 +/- 4.38 27.428% * 9.9335% (0.04 0.02 0.02) = 16.897% HB THR 46 - HG3 LYS+ 113 33.85 +/- 4.12 7.156% * 25.9433% (0.11 0.02 0.02) = 11.514% HB THR 79 - HG3 LYS+ 113 43.57 +/- 6.47 1.968% * 19.2192% (0.08 0.02 0.02) = 2.346% HA SER 77 - HG3 LYS+ 113 42.64 +/- 7.46 3.376% * 9.9335% (0.04 0.02 0.02) = 2.080% Peak unassigned. Peak 3464 (4.10, 1.40, 25.25 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 63 - HG3 LYS+ 113 29.73 +/- 4.79 20.275% * 21.9427% (0.11 0.02 0.02) = 29.570% HB3 SER 49 - HG3 LYS+ 113 29.45 +/- 4.68 21.212% * 17.0106% (0.09 0.02 0.02) = 23.983% HA THR 24 - HG3 LYS+ 113 30.96 +/- 5.81 14.696% * 19.8546% (0.10 0.02 0.02) = 19.394% HA THR 46 - HG3 LYS+ 113 31.82 +/- 4.08 11.062% * 16.0759% (0.08 0.02 0.02) = 11.820% HA ALA 70 - HG3 LYS+ 113 42.08 +/- 8.77 6.415% * 21.7002% (0.11 0.02 0.02) = 9.253% HA ARG+ 53 - HG3 LYS+ 113 28.72 +/- 5.80 26.340% * 3.4159% (0.02 0.02 0.02) = 5.980% Peak unassigned. Peak 3465 (2.23, 1.46, 27.63 ppm): 30 chemical-shift based assignments, quality = 0.89, support = 5.44, residual support = 124.9: O HB2 PRO 52 - HG3 PRO 52 2.31 +/- 0.00 96.980% * 95.4130% (0.89 5.44 124.92) = 99.998% kept HA1 GLY 58 - HG2 PRO 59 4.55 +/- 0.31 1.775% * 0.0551% (0.14 0.02 19.70) = 0.001% HG3 GLU- 54 - HG3 PRO 52 5.77 +/- 0.98 0.929% * 0.0734% (0.19 0.02 12.84) = 0.001% HG3 GLU- 10 - HG3 PRO 52 10.77 +/- 3.57 0.076% * 0.3096% (0.79 0.02 0.02) = 0.000% HB2 GLU- 50 - HG3 PRO 52 8.11 +/- 0.29 0.052% * 0.2546% (0.65 0.02 0.02) = 0.000% HB2 GLU- 50 - HG2 PRO 59 7.77 +/- 0.75 0.081% * 0.0669% (0.17 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 PRO 52 9.29 +/- 0.60 0.025% * 0.2098% (0.53 0.02 0.02) = 0.000% HG3 GLN 16 - HG3 PRO 52 10.78 +/- 1.38 0.013% * 0.3215% (0.82 0.02 0.02) = 0.000% HB3 GLU- 45 - HG2 PRO 59 9.71 +/- 0.96 0.021% * 0.0899% (0.23 0.02 0.02) = 0.000% HB3 ASN 15 - HG3 PRO 52 13.12 +/- 1.76 0.004% * 0.2546% (0.65 0.02 0.02) = 0.000% HG3 GLN 102 - HG2 PRO 59 11.06 +/- 1.20 0.011% * 0.0845% (0.21 0.02 0.02) = 0.000% HG3 MET 97 - HG3 PRO 52 12.63 +/- 1.01 0.004% * 0.2098% (0.53 0.02 0.02) = 0.000% HB2 PRO 52 - HG2 PRO 59 11.27 +/- 0.56 0.008% * 0.0921% (0.23 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 PRO 52 15.55 +/- 0.32 0.001% * 0.3421% (0.87 0.02 0.02) = 0.000% HG3 GLU- 18 - HG3 PRO 52 15.73 +/- 0.31 0.001% * 0.2833% (0.72 0.02 0.02) = 0.000% HG3 MET 97 - HG2 PRO 59 12.66 +/- 0.88 0.004% * 0.0551% (0.14 0.02 0.02) = 0.000% HG3 GLN 102 - HG3 PRO 52 17.14 +/- 0.80 0.001% * 0.3215% (0.82 0.02 0.02) = 0.000% HG3 GLU- 54 - HG2 PRO 59 13.36 +/- 2.16 0.010% * 0.0193% (0.05 0.02 0.02) = 0.000% HG3 GLU- 109 - HG2 PRO 59 19.78 +/- 3.23 0.001% * 0.0921% (0.23 0.02 0.02) = 0.000% HG3 GLU- 10 - HG2 PRO 59 19.40 +/- 2.69 0.000% * 0.0814% (0.21 0.02 0.02) = 0.000% HG3 GLN 16 - HG2 PRO 59 19.07 +/- 1.52 0.000% * 0.0845% (0.21 0.02 0.02) = 0.000% HG3 GLU- 109 - HG3 PRO 52 25.67 +/- 3.52 0.000% * 0.3506% (0.89 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 PRO 59 18.49 +/- 3.56 0.001% * 0.0243% (0.06 0.02 0.02) = 0.000% HG3 GLU- 18 - HG2 PRO 59 20.45 +/- 0.50 0.000% * 0.0744% (0.19 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 PRO 52 30.66 +/- 5.39 0.000% * 0.3701% (0.94 0.02 0.02) = 0.000% HB3 ASN 15 - HG2 PRO 59 21.97 +/- 1.41 0.000% * 0.0669% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 59 25.75 +/- 4.35 0.000% * 0.0972% (0.25 0.02 0.02) = 0.000% HG3 GLU- 107 - HG3 PRO 52 25.26 +/- 4.01 0.000% * 0.0924% (0.23 0.02 0.02) = 0.000% HG3 MET 126 - HG3 PRO 52 58.70 +/-14.22 0.000% * 0.1662% (0.42 0.02 0.02) = 0.000% HG3 MET 126 - HG2 PRO 59 55.94 +/-13.11 0.000% * 0.0437% (0.11 0.02 0.02) = 0.000% Distance limit 4.85 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 = 0.781, support = 5.4, residual support = 124.9: O HB2 PRO 52 - HG2 PRO 52 2.96 +/- 0.00 97.030% * 93.6813% (0.78 5.40 124.92) = 99.992% kept HG3 GLU- 18 - HG3 ARG+ 84 5.99 +/- 0.83 2.258% * 0.2496% (0.56 0.02 0.50) = 0.006% HG3 GLU- 10 - HG2 PRO 52 11.68 +/- 4.06 0.285% * 0.2389% (0.54 0.02 0.02) = 0.001% HA1 GLY 58 - HG2 PRO 52 8.46 +/- 0.59 0.196% * 0.2526% (0.57 0.02 0.02) = 0.001% HB2 GLU- 50 - HG2 PRO 52 9.16 +/- 0.27 0.112% * 0.2906% (0.65 0.02 0.02) = 0.000% T HG3 GLN 16 - HG2 PRO 52 12.06 +/- 1.43 0.028% * 0.2526% (0.57 0.02 0.02) = 0.000% T HG3 MET 97 - HG3 ARG+ 84 11.72 +/- 0.93 0.029% * 0.2021% (0.45 0.02 0.02) = 0.000% T HG3 MET 97 - HG2 PRO 52 13.87 +/- 0.96 0.010% * 0.2526% (0.57 0.02 0.02) = 0.000% HB3 ASN 15 - HG2 PRO 52 14.19 +/- 1.92 0.012% * 0.1830% (0.41 0.02 0.02) = 0.000% T HG3 GLN 16 - HG3 ARG+ 84 14.56 +/- 1.73 0.009% * 0.2021% (0.45 0.02 0.02) = 0.000% HG3 GLU- 10 - HG3 ARG+ 84 16.84 +/- 3.20 0.007% * 0.1912% (0.43 0.02 0.02) = 0.000% HB2 GLU- 50 - HG3 ARG+ 84 15.75 +/- 0.88 0.005% * 0.2325% (0.52 0.02 0.02) = 0.000% T HG3 GLN 102 - HG2 PRO 52 16.85 +/- 0.85 0.003% * 0.3357% (0.76 0.02 0.02) = 0.000% HB3 GLU- 45 - HG2 PRO 52 16.39 +/- 0.31 0.003% * 0.2785% (0.63 0.02 0.02) = 0.000% HG3 GLU- 18 - HG2 PRO 52 17.45 +/- 0.32 0.002% * 0.3120% (0.70 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 ARG+ 84 17.01 +/- 1.17 0.003% * 0.2229% (0.50 0.02 0.02) = 0.000% HB3 ASN 15 - HG3 ARG+ 84 17.12 +/- 2.20 0.004% * 0.1464% (0.33 0.02 0.02) = 0.000% HB2 PRO 52 - HG3 ARG+ 84 19.19 +/- 1.30 0.001% * 0.2777% (0.62 0.02 0.02) = 0.000% HG3 GLU- 109 - HG2 PRO 52 24.59 +/- 3.54 0.000% * 0.3471% (0.78 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 52 29.62 +/- 5.51 0.000% * 0.3476% (0.78 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 84 24.33 +/- 1.30 0.000% * 0.2021% (0.45 0.02 0.02) = 0.000% T HG3 GLN 102 - HG3 ARG+ 84 25.87 +/- 1.67 0.000% * 0.2686% (0.60 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 PRO 52 24.30 +/- 4.19 0.001% * 0.0537% (0.12 0.02 0.02) = 0.000% T HG3 MET 126 - HG2 PRO 52 57.87 +/-13.94 0.000% * 0.2110% (0.47 0.02 0.02) = 0.000% HG3 GLU- 109 - HG3 ARG+ 84 39.17 +/- 3.83 0.000% * 0.2777% (0.62 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 ARG+ 84 43.43 +/- 5.39 0.000% * 0.2782% (0.63 0.02 0.02) = 0.000% T HG3 MET 126 - HG3 ARG+ 84 69.10 +/-17.20 0.000% * 0.1688% (0.38 0.02 0.02) = 0.000% HG3 GLU- 107 - HG3 ARG+ 84 37.74 +/- 3.25 0.000% * 0.0429% (0.10 0.02 0.02) = 0.000% Distance limit 4.96 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 = 0.816, support = 0.0199, residual support = 0.0199: T QD2 LEU 23 - HG12 ILE 101 7.28 +/- 0.28 99.243% * 35.9346% (0.82 0.02 0.02) = 99.643% kept T QD2 LEU 23 - HG3 ARG+ 84 16.81 +/- 0.81 0.717% * 16.0643% (0.37 0.02 0.02) = 0.322% T QG1 VAL 122 - HG12 ILE 101 37.45 +/- 9.58 0.036% * 33.1718% (0.76 0.02 0.02) = 0.033% T QG1 VAL 122 - HG3 ARG+ 84 49.87 +/-11.22 0.003% * 14.8292% (0.34 0.02 0.02) = 0.001% Distance limit 5.18 A violated in 20 structures by 2.10 A, eliminated. Peak unassigned. Peak 3470 (3.99, 0.68, 28.31 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 1.5, residual support = 25.2: * T HB THR 95 - HG12 ILE 19 4.41 +/- 0.52 99.196% * 97.1741% (0.80 1.50 25.19) = 99.991% kept HA THR 38 - HG12 ILE 19 10.69 +/- 0.40 0.576% * 1.0035% (0.62 0.02 0.02) = 0.006% HA1 GLY 92 - HG12 ILE 19 12.99 +/- 0.71 0.178% * 1.3911% (0.86 0.02 0.02) = 0.003% HA VAL 13 - HG12 ILE 19 17.09 +/- 1.68 0.050% * 0.4313% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3471 (4.87, 0.68, 28.31 ppm): 3 chemical-shift based assignments, quality = 0.83, support = 5.49, residual support = 122.8: * O HA ILE 19 - HG12 ILE 19 3.21 +/- 0.47 99.413% * 99.6039% (0.83 5.49 122.83) = 99.999% kept HA THR 96 - HG12 ILE 19 7.91 +/- 0.42 0.587% * 0.1426% (0.33 0.02 0.02) = 0.001% HA ASP- 115 - HG12 ILE 19 43.29 +/- 7.23 0.000% * 0.2535% (0.58 0.02 0.02) = 0.000% Distance limit 5.37 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 = 3.19, residual support = 22.8: * HA VAL 73 - HG13 ILE 68 4.33 +/- 0.17 97.108% * 97.0942% (0.65 3.19 22.80) = 99.983% kept HA VAL 65 - HG13 ILE 68 8.00 +/- 0.63 2.821% * 0.5619% (0.60 0.02 0.02) = 0.017% HA VAL 105 - HG13 ILE 68 17.64 +/- 1.60 0.030% * 0.6087% (0.65 0.02 0.02) = 0.000% HB THR 106 - HG13 ILE 68 21.30 +/- 3.10 0.022% * 0.6087% (0.65 0.02 0.02) = 0.000% HB3 SER 49 - HG13 ILE 68 18.95 +/- 1.02 0.015% * 0.6621% (0.71 0.02 0.02) = 0.000% HA VAL 87 - HG13 ILE 68 26.61 +/- 0.58 0.002% * 0.3416% (0.37 0.02 0.02) = 0.000% HB2 SER 88 - HG13 ILE 68 27.87 +/- 1.30 0.001% * 0.1229% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3476 (4.48, 1.39, 28.01 ppm): 18 chemical-shift based assignments, quality = 0.782, support = 5.81, residual support = 82.6: * O HA ILE 100 - HG13 ILE 100 3.43 +/- 0.74 94.498% * 97.4807% (0.78 5.81 82.56) = 99.990% kept HA ILE 100 - HG13 ILE 68 6.30 +/- 0.66 4.202% * 0.1231% (0.29 0.02 0.02) = 0.006% HA GLN 102 - HG13 ILE 100 7.55 +/- 0.87 0.963% * 0.3357% (0.78 0.02 0.02) = 0.004% HA GLN 102 - HG13 ILE 68 9.99 +/- 0.57 0.262% * 0.1231% (0.29 0.02 0.02) = 0.000% HA SER 77 - HG13 ILE 68 14.59 +/- 0.37 0.024% * 0.0701% (0.16 0.02 0.02) = 0.000% HA GLU- 50 - HG13 ILE 100 17.44 +/- 0.54 0.008% * 0.1495% (0.35 0.02 0.02) = 0.000% HA SER 77 - HG13 ILE 100 18.89 +/- 1.10 0.006% * 0.1913% (0.45 0.02 0.02) = 0.000% HA MET 126 - HG13 ILE 100 58.66 +/-16.77 0.002% * 0.3629% (0.85 0.02 0.02) = 0.000% HA LYS+ 32 - HG13 ILE 100 22.89 +/- 0.46 0.002% * 0.3510% (0.82 0.02 0.02) = 0.000% HA GLU- 50 - HG13 ILE 68 17.21 +/- 0.90 0.009% * 0.0548% (0.13 0.02 0.02) = 0.000% HB THR 79 - HG13 ILE 68 16.21 +/- 0.72 0.012% * 0.0297% (0.07 0.02 0.02) = 0.000% HA LYS+ 32 - HG13 ILE 68 21.29 +/- 0.75 0.002% * 0.1287% (0.30 0.02 0.02) = 0.000% HB THR 79 - HG13 ILE 100 20.33 +/- 0.99 0.004% * 0.0810% (0.19 0.02 0.02) = 0.000% HA CYS 123 - HG13 ILE 100 50.97 +/-14.67 0.001% * 0.1913% (0.45 0.02 0.02) = 0.000% HA MET 126 - HG13 ILE 68 60.42 +/-17.39 0.002% * 0.1330% (0.31 0.02 0.02) = 0.000% HA CYS 123 - HG13 ILE 68 52.94 +/-15.05 0.001% * 0.0701% (0.16 0.02 0.02) = 0.000% HA MET 118 - HG13 ILE 100 42.02 +/-10.09 0.000% * 0.0907% (0.21 0.02 0.02) = 0.000% HA MET 118 - HG13 ILE 68 44.24 +/-10.41 0.000% * 0.0332% (0.08 0.02 0.02) = 0.000% Distance limit 5.16 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 = 0.735, support = 4.39, residual support = 124.9: O T HD2 PRO 52 - HG2 PRO 52 2.70 +/- 0.29 99.619% * 97.7043% (0.73 4.39 124.92) = 99.999% kept HD3 ARG+ 22 - HG2 PRO 52 8.12 +/- 0.71 0.170% * 0.4223% (0.70 0.02 0.02) = 0.001% HD3 ARG+ 53 - HG2 PRO 52 7.85 +/- 0.41 0.208% * 0.2666% (0.44 0.02 24.02) = 0.001% HD2 PRO 52 - HG3 ARG+ 84 19.31 +/- 0.98 0.001% * 0.3717% (0.61 0.02 0.02) = 0.000% HD3 ARG+ 22 - HG3 ARG+ 84 19.45 +/- 1.46 0.001% * 0.3524% (0.58 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG2 PRO 52 22.69 +/- 0.80 0.000% * 0.3599% (0.59 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG3 ARG+ 84 25.77 +/- 1.54 0.000% * 0.3003% (0.50 0.02 0.02) = 0.000% HD3 ARG+ 53 - HG3 ARG+ 84 25.35 +/- 1.71 0.000% * 0.2225% (0.37 0.02 0.02) = 0.000% Distance limit 5.05 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 = 0.14, support = 0.0146, residual support = 0.0146: HB3 HIS+ 98 - HG LEU 17 14.48 +/- 0.25 50.202% * 19.7835% (0.19 0.02 0.02) = 73.231% kept HB3 ASP- 25 - HG LEU 17 14.73 +/- 0.61 45.756% * 5.7633% (0.06 0.02 0.02) = 19.444% HE3 LYS+ 72 - HG LEU 17 22.92 +/- 1.07 3.342% * 24.4879% (0.24 0.02 0.02) = 6.035% HE3 LYS+ 108 - HG LEU 17 32.74 +/- 4.52 0.539% * 24.9826% (0.24 0.02 0.02) = 0.994% HE3 LYS+ 117 - HG LEU 17 44.82 +/- 9.22 0.161% * 24.9826% (0.24 0.02 0.02) = 0.296% Distance limit 5.50 A violated in 20 structures by 8.98 A, eliminated. Peak unassigned. Peak 3480 (4.55, 1.56, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.248, support = 5.27, residual support = 99.4: * O HA LEU 17 - HG LEU 17 4.24 +/- 0.01 99.588% * 99.5331% (0.25 5.27 99.44) = 100.000% kept HB THR 46 - HG LEU 17 10.70 +/- 0.45 0.398% * 0.0667% (0.04 0.02 0.02) = 0.000% HA LYS+ 78 - HG LEU 17 19.08 +/- 0.34 0.012% * 0.0950% (0.06 0.02 0.02) = 0.000% HA ALA 103 - HG LEU 17 24.98 +/- 0.63 0.002% * 0.3051% (0.20 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 3482 (3.50, 0.81, 27.87 ppm): 3 chemical-shift based assignments, quality = 0.246, support = 0.0199, residual support = 0.0199: HA LYS+ 44 - QD2 LEU 67 4.19 +/- 0.25 99.593% * 22.0705% (0.25 0.02 0.02) = 99.325% kept HA1 GLY 30 - QD2 LEU 67 12.09 +/- 0.30 0.186% * 64.2726% (0.72 0.02 0.02) = 0.539% HA1 GLY 26 - QD2 LEU 67 11.96 +/- 0.82 0.221% * 13.6569% (0.15 0.02 0.02) = 0.137% Reference assignment not found: HA LYS+ 44 - HD3 LYS+ 44 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3483 (5.57, 0.81, 27.87 ppm): 1 chemical-shift based assignment, quality = 0.959, support = 5.79, residual support = 129.1: * T HA LEU 67 - QD2 LEU 67 3.77 +/- 0.06 100.000% *100.0000% (0.96 5.79 129.12) = 100.000% kept Distance limit 5.50 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 = 0.642, support = 1.85, residual support = 7.13: * QE PHE 21 - QD2 LEU 67 2.70 +/- 0.49 97.458% * 98.3570% (0.64 1.85 7.13) = 99.956% kept QD TYR 83 - QD2 LEU 67 5.30 +/- 0.51 2.542% * 1.6430% (0.99 0.02 0.02) = 0.044% Distance limit 5.50 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 8.41 +/- 0.19 100.000% *100.0000% (0.37 0.02 0.02) = 100.000% kept Reference assignment not found: HN LYS+ 44 - HD3 LYS+ 44 Distance limit 5.50 A violated in 20 structures by 2.91 A, eliminated. Peak unassigned. Peak 3486 (8.27, 0.81, 27.87 ppm): 7 chemical-shift based assignments, quality = 0.197, support = 4.52, residual support = 129.1: * HN LEU 67 - QD2 LEU 67 4.43 +/- 0.07 96.808% * 93.4378% (0.20 4.52 129.12) = 99.983% kept HN LYS+ 81 - QD2 LEU 67 8.07 +/- 0.34 2.731% * 0.4133% (0.20 0.02 0.02) = 0.012% HN ASP- 28 - QD2 LEU 67 11.24 +/- 0.51 0.374% * 0.7838% (0.37 0.02 0.02) = 0.003% HN ASN 89 - QD2 LEU 67 17.01 +/- 1.17 0.033% * 1.5959% (0.76 0.02 0.02) = 0.001% HN THR 106 - QD2 LEU 67 18.71 +/- 1.05 0.019% * 1.5164% (0.72 0.02 0.02) = 0.000% HN GLU- 12 - QD2 LEU 67 17.03 +/- 1.23 0.034% * 0.5806% (0.28 0.02 0.02) = 0.000% HN ASP- 115 - QD2 LEU 67 32.66 +/- 5.54 0.001% * 1.6722% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.933, support = 5.43, residual support = 22.8: * T HA VAL 73 - HG12 ILE 68 2.82 +/- 0.13 99.864% * 98.7928% (0.93 5.43 22.80) = 100.000% kept T HA VAL 65 - HG12 ILE 68 8.66 +/- 0.29 0.129% * 0.3675% (0.94 0.02 0.02) = 0.000% T HA VAL 105 - HG12 ILE 68 18.06 +/- 1.78 0.002% * 0.1789% (0.46 0.02 0.02) = 0.000% T HB3 SER 49 - HG12 ILE 68 19.65 +/- 0.57 0.001% * 0.3261% (0.84 0.02 0.02) = 0.000% HB THR 106 - HG12 ILE 68 21.73 +/- 3.21 0.002% * 0.1789% (0.46 0.02 0.02) = 0.000% HA ASP- 82 - HG12 ILE 68 16.97 +/- 0.35 0.002% * 0.0916% (0.23 0.02 0.02) = 0.000% T HA VAL 87 - HG12 ILE 68 26.60 +/- 0.37 0.000% * 0.0644% (0.16 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 3488 (8.87, 0.93, 28.37 ppm): 2 chemical-shift based assignments, quality = 0.844, support = 6.58, residual support = 111.8: * HN ILE 68 - HG12 ILE 68 3.64 +/- 0.16 99.997% * 99.7294% (0.84 6.58 111.75) = 100.000% kept HN ASP- 36 - HG12 ILE 68 20.63 +/- 0.30 0.003% * 0.2706% (0.75 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 3489 (8.87, 1.38, 28.37 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 6.2, residual support = 111.8: * HN ILE 68 - HG13 ILE 68 2.99 +/- 0.64 99.999% * 99.7128% (0.81 6.20 111.75) = 100.000% kept HN ASP- 36 - HG13 ILE 68 20.91 +/- 0.58 0.001% * 0.2872% (0.72 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 3490 (9.25, 1.40, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.907, support = 5.42, residual support = 82.5: * HN ILE 100 - HG13 ILE 100 4.15 +/- 0.25 54.362% * 99.9289% (0.91 5.42 82.56) = 99.940% kept HN ILE 100 - HG13 ILE 68 4.37 +/- 0.69 45.638% * 0.0711% (0.17 0.02 0.02) = 0.060% Distance limit 5.50 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 = 5.24, residual support = 45.5: * HN GLU- 54 - HG3 ARG+ 53 3.97 +/- 0.56 99.978% * 99.0175% (0.60 5.24 45.52) = 100.000% kept HN LYS+ 66 - HG3 ARG+ 53 19.10 +/- 0.50 0.010% * 0.4521% (0.72 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 ARG+ 84 19.92 +/- 1.15 0.008% * 0.2890% (0.46 0.02 0.02) = 0.000% HN GLU- 54 - HG2 ARG+ 84 22.64 +/- 1.37 0.004% * 0.2414% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.679, support = 5.41, residual support = 104.6: * HN ARG+ 84 - HG3 ARG+ 84 3.08 +/- 0.74 91.800% * 96.2446% (0.68 5.41 104.63) = 99.981% kept QD PHE 34 - HG3 ARG+ 84 6.75 +/- 0.71 1.370% * 0.4090% (0.78 0.02 0.02) = 0.006% HZ2 TRP 51 - HG12 ILE 101 5.92 +/- 0.41 3.312% * 0.1426% (0.27 0.02 3.50) = 0.005% HZ2 TRP 51 - HG2 PRO 52 6.22 +/- 0.33 2.741% * 0.1426% (0.27 0.02 14.51) = 0.004% QE PHE 34 - HG3 ARG+ 84 8.79 +/- 0.84 0.269% * 0.4799% (0.92 0.02 0.02) = 0.001% HZ PHE 34 - HG3 ARG+ 84 11.07 +/- 0.91 0.066% * 0.4799% (0.92 0.02 0.02) = 0.000% HN VAL 47 - HG12 ILE 101 9.71 +/- 0.46 0.164% * 0.1112% (0.21 0.02 0.02) = 0.000% QE PHE 34 - HG2 PRO 52 11.19 +/- 0.24 0.067% * 0.1426% (0.27 0.02 0.02) = 0.000% HZ PHE 34 - HG2 PRO 52 11.37 +/- 0.28 0.062% * 0.1426% (0.27 0.02 0.02) = 0.000% HN VAL 47 - HG2 PRO 52 11.10 +/- 0.22 0.072% * 0.1112% (0.21 0.02 0.02) = 0.000% HN VAL 47 - HG3 ARG+ 84 15.22 +/- 0.83 0.009% * 0.3742% (0.71 0.02 0.02) = 0.000% QD PHE 34 - HG2 PRO 52 13.29 +/- 0.25 0.024% * 0.1215% (0.23 0.02 0.02) = 0.000% QE PHE 34 - HG12 ILE 101 14.15 +/- 0.36 0.017% * 0.1426% (0.27 0.02 0.02) = 0.000% HZ PHE 34 - HG12 ILE 101 15.14 +/- 0.39 0.011% * 0.1426% (0.27 0.02 0.02) = 0.000% QD PHE 34 - HG12 ILE 101 15.59 +/- 0.32 0.009% * 0.1215% (0.23 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 ARG+ 84 21.81 +/- 0.92 0.001% * 0.4799% (0.92 0.02 0.02) = 0.000% HN ARG+ 84 - HG2 PRO 52 19.04 +/- 0.76 0.003% * 0.1057% (0.20 0.02 0.02) = 0.000% HN ARG+ 84 - HG12 ILE 101 20.82 +/- 0.50 0.002% * 0.1056% (0.20 0.02 0.02) = 0.000% Distance limit 5.34 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 = 5.21, residual support = 38.9: HN ILE 29 - HG LEU 17 3.42 +/- 0.14 99.877% * 99.8114% (0.84 5.21 38.94) = 100.000% kept HN LEU 23 - HG LEU 17 10.49 +/- 0.36 0.123% * 0.1886% (0.41 0.02 0.02) = 0.000% Reference assignment not found: HN ILE 29 - HG12 ILE 29 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3499 (8.50, 1.58, 27.31 ppm): 3 chemical-shift based assignments, quality = 0.0612, support = 3.65, residual support = 21.5: * HN GLU- 18 - HG LEU 17 5.25 +/- 0.17 38.576% * 69.0392% (0.10 6.23 36.81) = 58.473% kept HN GLU- 10 - HG LEU 17 4.85 +/- 0.30 61.424% * 30.7923% (0.15 1.93 6.68) = 41.527% HN LYS+ 113 - HG LEU 17 36.87 +/- 5.45 0.000% * 0.1685% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3500 (8.99, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.132, support = 4.09, residual support = 20.8: HN ILE 19 - HG LEU 17 4.71 +/- 0.07 97.942% * 99.8080% (0.13 4.09 20.79) = 99.996% kept HN MET 97 - HG LEU 17 9.00 +/- 0.26 2.058% * 0.1920% (0.05 0.02 0.02) = 0.004% Reference assignment not found: HN LEU 17 - HG LEU 17 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3501 (9.08, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3502 (9.08, 2.01, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.749, support = 3.86, residual support = 23.4: * O HN GLU- 54 - HB3 GLU- 54 3.31 +/- 0.41 99.930% * 99.3648% (0.75 3.86 23.39) = 100.000% kept HN LYS+ 66 - HB3 GLU- 54 15.32 +/- 0.79 0.013% * 0.5540% (0.81 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 GLU- 45 12.03 +/- 0.53 0.054% * 0.0421% (0.06 0.02 0.02) = 0.000% HN GLU- 54 - HB2 GLU- 45 18.68 +/- 0.50 0.004% * 0.0391% (0.06 0.02 0.02) = 0.000% Distance limit 5.27 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 = 0.749, support = 1.43, residual support = 23.4: * O HA GLU- 54 - HB3 GLU- 54 2.63 +/- 0.11 91.067% * 84.7410% (0.75 1.43 23.39) = 99.989% kept HA ALA 42 - HB2 GLU- 45 4.31 +/- 0.54 8.052% * 0.0730% (0.05 0.02 15.68) = 0.008% HA GLU- 56 - HB3 GLU- 54 7.83 +/- 0.93 0.195% * 0.4509% (0.28 0.02 0.02) = 0.001% HA PRO 52 - HB3 GLU- 54 7.03 +/- 0.45 0.285% * 0.2315% (0.15 0.02 12.84) = 0.001% HA GLU- 10 - HB3 GLU- 54 13.26 +/- 3.80 0.028% * 1.1856% (0.75 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 54 14.67 +/- 3.30 0.009% * 1.2204% (0.77 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 45 7.81 +/- 0.98 0.208% * 0.0358% (0.02 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 54 13.67 +/- 1.02 0.006% * 1.3220% (0.84 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 45 8.50 +/- 0.69 0.097% * 0.0650% (0.04 0.02 0.02) = 0.000% HA SER 49 - HB3 GLU- 54 13.85 +/- 0.55 0.005% * 0.8552% (0.54 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 45 11.51 +/- 0.53 0.014% * 0.1005% (0.06 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 54 15.60 +/- 0.51 0.002% * 0.4708% (0.30 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 54 16.67 +/- 2.57 0.003% * 0.2616% (0.17 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 54 18.19 +/- 0.91 0.001% * 0.6435% (0.41 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 45 12.29 +/- 0.59 0.010% * 0.0489% (0.03 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 12.42 +/- 0.53 0.008% * 0.0529% (0.03 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 54 21.24 +/- 0.63 0.000% * 0.9600% (0.61 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 54 24.31 +/- 3.60 0.000% * 1.1856% (0.75 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 54 23.95 +/- 3.24 0.000% * 1.1042% (0.70 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 45 16.41 +/- 0.62 0.002% * 0.0872% (0.06 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 54 19.66 +/- 0.96 0.001% * 0.2040% (0.13 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 54 24.15 +/- 0.68 0.000% * 0.6955% (0.44 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 54 25.02 +/- 3.66 0.000% * 0.5927% (0.37 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 54 27.03 +/- 0.75 0.000% * 1.1467% (0.72 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 54 21.07 +/- 0.90 0.000% * 0.2315% (0.15 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 54 40.85 +/-10.23 0.000% * 1.1042% (0.70 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 45 17.25 +/- 1.84 0.001% * 0.0343% (0.02 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 45 20.63 +/- 0.61 0.000% * 0.0901% (0.06 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 45 15.68 +/- 0.30 0.002% * 0.0176% (0.01 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 54 24.39 +/- 1.04 0.000% * 0.2315% (0.15 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 45 21.49 +/- 0.77 0.000% * 0.0901% (0.06 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 45 23.41 +/- 3.25 0.000% * 0.0839% (0.05 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 45 24.58 +/- 3.55 0.000% * 0.0901% (0.06 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 45 17.70 +/- 0.61 0.001% * 0.0176% (0.01 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 45 24.40 +/- 0.91 0.000% * 0.0927% (0.06 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 45 24.99 +/- 4.00 0.000% * 0.0450% (0.03 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 45 21.69 +/- 0.66 0.000% * 0.0176% (0.01 0.02 0.02) = 0.000% HA VAL 94 - HB2 GLU- 45 21.51 +/- 0.69 0.000% * 0.0155% (0.01 0.02 0.02) = 0.000% HA GLU- 12 - HB2 GLU- 45 27.12 +/- 0.99 0.000% * 0.0199% (0.01 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 45 42.67 +/- 8.65 0.000% * 0.0839% (0.05 0.02 0.02) = 0.000% Distance limit 4.67 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 = 4.15, residual support = 26.0: * O HN GLU- 50 - HB3 GLU- 50 3.51 +/- 0.17 99.990% * 96.4464% (0.35 4.15 26.04) = 100.000% kept HN ALA 103 - HB3 GLU- 50 19.59 +/- 0.99 0.003% * 0.9457% (0.72 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLU- 50 18.94 +/- 0.85 0.004% * 0.6554% (0.50 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLU- 50 25.84 +/- 3.85 0.001% * 0.9026% (0.69 0.02 0.02) = 0.000% HN GLU- 109 - HB3 GLU- 50 26.91 +/- 3.85 0.001% * 0.9208% (0.70 0.02 0.02) = 0.000% HN GLY 114 - HB3 GLU- 50 33.19 +/- 5.10 0.000% * 0.1291% (0.10 0.02 0.02) = 0.000% Distance limit 5.34 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 = 0.174, support = 1.92, residual support = 12.3: * O HG3 GLU- 10 - HB2 GLU- 10 2.48 +/- 0.20 57.591% * 47.8726% (0.18 1.93 12.39) = 99.496% kept HG3 GLU- 54 - HB3 ARG+ 53 4.65 +/- 0.84 2.169% * 2.2893% (0.81 0.02 45.52) = 0.179% HG3 GLU- 10 - HB3 ARG+ 53 11.44 +/- 5.42 1.464% * 2.2893% (0.81 0.02 0.02) = 0.121% T HG3 GLN 16 - HB2 GLU- 10 6.09 +/- 1.89 5.006% * 0.4748% (0.17 0.02 3.67) = 0.086% O HG3 GLU- 75 - HB2 GLU- 75 2.75 +/- 0.24 31.541% * 0.0680% (0.02 0.02 29.13) = 0.077% HB2 PRO 52 - HB3 ARG+ 53 5.32 +/- 0.15 0.587% * 0.8459% (0.30 0.02 24.02) = 0.018% HB3 ASN 15 - HB2 GLU- 10 6.96 +/- 1.61 0.754% * 0.5610% (0.20 0.02 0.02) = 0.015% HB2 PRO 52 - HB2 GLU- 10 8.76 +/- 3.33 0.651% * 0.1830% (0.06 0.02 0.02) = 0.004% HG3 GLU- 54 - HB2 GLU- 10 11.95 +/- 3.79 0.036% * 0.4953% (0.18 0.02 0.02) = 0.001% HG3 GLU- 18 - HB2 GLU- 10 10.53 +/- 3.05 0.151% * 0.0915% (0.03 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 LYS+ 63 12.04 +/- 1.41 0.006% * 1.8846% (0.67 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 ARG+ 53 13.98 +/- 2.74 0.004% * 2.5926% (0.92 0.02 0.02) = 0.000% HG3 GLU- 75 - HD3 LYS+ 63 11.15 +/- 1.37 0.009% * 1.0670% (0.38 0.02 0.02) = 0.000% T HG3 GLN 16 - HB3 ARG+ 53 13.69 +/- 1.53 0.003% * 2.1946% (0.78 0.02 0.02) = 0.000% T HG3 GLN 102 - HD3 LYS+ 63 11.98 +/- 1.41 0.006% * 0.5778% (0.20 0.02 0.02) = 0.000% HG3 GLU- 107 - HD3 LYS+ 63 18.07 +/- 2.41 0.000% * 2.3276% (0.82 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 GLU- 75 11.30 +/- 0.79 0.007% * 0.1201% (0.04 0.02 0.02) = 0.000% T HB VAL 80 - HB2 GLU- 75 11.50 +/- 0.63 0.006% * 0.0805% (0.03 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 LYS+ 63 26.56 +/- 5.46 0.000% * 2.5680% (0.91 0.02 0.02) = 0.000% HB VAL 80 - HB2 GLU- 10 15.59 +/- 1.81 0.001% * 0.2886% (0.10 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 ARG+ 53 20.66 +/- 0.42 0.000% * 1.9902% (0.70 0.02 0.02) = 0.000% HG3 GLU- 109 - HD3 LYS+ 63 20.83 +/- 3.09 0.000% * 0.8011% (0.28 0.02 0.02) = 0.000% HB VAL 80 - HD3 LYS+ 63 20.31 +/- 1.26 0.000% * 1.2633% (0.45 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 ARG+ 53 27.01 +/- 5.34 0.000% * 2.4580% (0.87 0.02 0.02) = 0.000% HB VAL 80 - HB3 ARG+ 53 21.66 +/- 0.81 0.000% * 1.3341% (0.47 0.02 0.02) = 0.000% HG3 GLU- 54 - HD3 LYS+ 63 25.30 +/- 1.89 0.000% * 2.1679% (0.77 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ARG+ 53 30.42 +/- 6.64 0.000% * 2.7118% (0.96 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLU- 75 13.27 +/- 1.71 0.003% * 0.0368% (0.01 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 LYS+ 63 26.94 +/- 5.31 0.000% * 0.7827% (0.28 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 ARG+ 53 19.96 +/- 0.94 0.000% * 0.4229% (0.15 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 GLU- 10 20.36 +/- 1.10 0.000% * 0.4306% (0.15 0.02 0.02) = 0.000% T HG3 GLN 102 - HB3 ARG+ 53 22.32 +/- 1.03 0.000% * 0.6102% (0.22 0.02 0.02) = 0.000% HB2 PRO 52 - HD3 LYS+ 63 23.25 +/- 0.65 0.000% * 0.8011% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD3 LYS+ 63 37.64 +/- 9.63 0.000% * 1.0670% (0.38 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 ARG+ 53 26.35 +/- 4.49 0.000% * 0.8459% (0.30 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 ARG+ 53 26.32 +/- 1.02 0.000% * 1.1268% (0.40 0.02 0.02) = 0.000% T HG3 GLN 16 - HD3 LYS+ 63 29.39 +/- 1.21 0.000% * 2.0782% (0.74 0.02 0.02) = 0.000% HG3 GLU- 10 - HD3 LYS+ 63 30.09 +/- 1.99 0.000% * 2.1679% (0.77 0.02 0.02) = 0.000% HB3 PRO 112 - HB3 ARG+ 53 30.72 +/- 7.08 0.000% * 0.8265% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 ARG+ 53 37.74 +/- 9.30 0.000% * 1.1268% (0.40 0.02 0.02) = 0.000% HB3 ASN 15 - HD3 LYS+ 63 32.78 +/- 1.22 0.000% * 2.4551% (0.87 0.02 0.02) = 0.000% HG3 GLU- 75 - HB2 GLU- 10 24.30 +/- 1.31 0.000% * 0.2438% (0.09 0.02 0.02) = 0.000% HG3 GLN 16 - HB2 GLU- 75 23.17 +/- 1.15 0.000% * 0.1324% (0.05 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 LYS+ 63 28.10 +/- 0.83 0.000% * 0.4005% (0.14 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 GLU- 75 24.25 +/- 1.74 0.000% * 0.1381% (0.05 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 GLU- 75 25.99 +/- 3.17 0.000% * 0.1483% (0.05 0.02 0.02) = 0.000% HB2 PRO 52 - HB2 GLU- 75 21.29 +/- 0.56 0.000% * 0.0510% (0.02 0.02 0.02) = 0.000% HG3 GLU- 10 - HB2 GLU- 75 25.32 +/- 1.52 0.000% * 0.1381% (0.05 0.02 0.02) = 0.000% T HG3 GLN 102 - HB2 GLU- 10 25.12 +/- 1.76 0.000% * 0.1320% (0.05 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 GLU- 10 34.23 +/- 4.68 0.000% * 0.5318% (0.19 0.02 0.02) = 0.000% HB3 ASN 15 - HB2 GLU- 75 27.03 +/- 1.13 0.000% * 0.1564% (0.06 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 GLU- 75 20.26 +/- 0.44 0.000% * 0.0255% (0.01 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 10 38.38 +/- 6.02 0.000% * 0.5867% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 75 34.45 +/- 5.97 0.000% * 0.1636% (0.06 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 10 34.38 +/- 5.02 0.000% * 0.1830% (0.06 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 75 28.87 +/- 3.28 0.000% * 0.0510% (0.02 0.02 0.02) = 0.000% T HB3 LYS+ 117 - HB2 GLU- 75 44.94 +/-11.02 0.000% * 0.0680% (0.02 0.02 0.02) = 0.000% HB3 PRO 112 - HB2 GLU- 10 38.68 +/- 6.65 0.000% * 0.1788% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 GLU- 10 45.79 +/- 9.79 0.000% * 0.2438% (0.09 0.02 0.02) = 0.000% T HB3 PRO 112 - HB2 GLU- 75 34.74 +/- 5.98 0.000% * 0.0499% (0.02 0.02 0.02) = 0.000% Distance limit 3.31 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) HB2 GLU- 10 - HB2 GLU- 10 (0.06) Peak 3513 (4.93, 1.90, 30.85 ppm): 12 chemical-shift based assignments, quality = 0.573, support = 0.0196, residual support = 29.7: * HA ILE 101 - HB3 GLN 102 5.44 +/- 0.31 88.806% * 23.7060% (0.59 0.02 30.40) = 97.857% kept HA ALA 33 - HB3 GLN 16 9.89 +/- 0.63 2.821% * 7.0771% (0.17 0.02 0.02) = 0.928% HA ALA 33 - HB2 GLU- 10 10.53 +/- 2.25 5.863% * 2.3827% (0.06 0.02 0.02) = 0.649% HA HIS+ 98 - HB3 GLN 102 13.74 +/- 0.35 0.360% * 13.9071% (0.34 0.02 0.02) = 0.233% HA ILE 101 - HB2 GLU- 75 12.46 +/- 0.49 0.661% * 4.2463% (0.10 0.02 0.02) = 0.130% HA HIS+ 98 - HB3 GLN 16 12.51 +/- 0.73 0.651% * 3.4372% (0.08 0.02 0.02) = 0.104% HA HIS+ 98 - HB2 GLU- 75 13.52 +/- 0.32 0.396% * 2.4911% (0.06 0.02 0.02) = 0.046% HA HIS+ 98 - HB2 GLU- 10 14.95 +/- 1.67 0.314% * 1.1572% (0.03 0.02 0.02) = 0.017% HA ALA 33 - HB2 GLU- 75 18.51 +/- 0.37 0.060% * 5.1291% (0.13 0.02 0.02) = 0.014% HA ALA 33 - HB3 GLN 102 25.64 +/- 0.75 0.008% * 28.6347% (0.71 0.02 0.02) = 0.011% HA ILE 101 - HB3 GLN 16 20.65 +/- 0.80 0.031% * 5.8590% (0.14 0.02 0.02) = 0.009% HA ILE 101 - HB2 GLU- 10 21.42 +/- 1.85 0.030% * 1.9726% (0.05 0.02 0.02) = 0.003% Distance limit 5.45 A violated in 10 structures by 0.12 A, eliminated. Peak unassigned. Peak 3514 (8.51, 2.02, 31.51 ppm): 3 chemical-shift based assignments, quality = 0.0603, support = 0.0194, residual support = 0.0194: HN GLU- 10 - HB2 GLU- 18 9.39 +/- 1.98 97.934% * 27.2470% (0.06 0.02 0.02) = 97.237% kept HN GLU- 10 - HB3 GLU- 75 21.57 +/- 0.88 1.076% * 44.3063% (0.10 0.02 0.02) = 1.737% HN GLU- 10 - HB3 GLU- 64 22.79 +/- 1.47 0.990% * 28.4467% (0.06 0.02 0.02) = 1.026% Reference assignment not found: HN GLU- 18 - HB2 GLU- 18 Distance limit 4.92 A violated in 20 structures by 4.47 A, eliminated. Peak unassigned. Peak 3516 (8.18, 2.49, 31.14 ppm): 4 chemical-shift based assignments, quality = 0.724, support = 4.8, residual support = 38.1: * HN SER 41 - HB VAL 40 3.05 +/- 0.30 97.162% * 99.0024% (0.72 4.80 38.13) = 99.996% kept HN SER 77 - HB VAL 40 5.53 +/- 0.34 2.832% * 0.1417% (0.25 0.02 0.02) = 0.004% HN ALA 33 - HB VAL 40 16.62 +/- 0.31 0.005% * 0.2989% (0.52 0.02 0.02) = 0.000% HN GLN 16 - HB VAL 40 21.72 +/- 1.04 0.001% * 0.5569% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.06, residual support = 76.4: * O HA GLU- 18 - HB2 GLU- 18 2.62 +/- 0.26 99.508% * 94.7529% (0.16 5.06 76.43) = 99.997% kept HB THR 39 - HB3 GLU- 75 6.62 +/- 0.21 0.449% * 0.5712% (0.25 0.02 0.02) = 0.003% HA LEU 23 - HB3 GLU- 64 12.62 +/- 0.71 0.009% * 0.5927% (0.25 0.02 0.02) = 0.000% HA ASN 15 - HB2 GLU- 18 11.41 +/- 0.74 0.022% * 0.2381% (0.10 0.02 0.02) = 0.000% HA LEU 23 - HB3 GLU- 75 15.36 +/- 0.39 0.003% * 0.9231% (0.40 0.02 0.02) = 0.000% HB THR 39 - HB2 GLU- 18 14.74 +/- 0.46 0.004% * 0.3513% (0.15 0.02 0.02) = 0.000% HA LEU 23 - HB2 GLU- 18 16.94 +/- 0.52 0.002% * 0.5677% (0.24 0.02 0.02) = 0.000% HB THR 39 - HB3 GLU- 64 16.99 +/- 0.62 0.002% * 0.3668% (0.16 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 75 18.70 +/- 0.33 0.001% * 0.6093% (0.26 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 64 24.31 +/- 0.52 0.000% * 0.3912% (0.17 0.02 0.02) = 0.000% HA ASN 15 - HB3 GLU- 75 25.64 +/- 0.96 0.000% * 0.3872% (0.17 0.02 0.02) = 0.000% HA ASN 15 - HB3 GLU- 64 27.64 +/- 0.91 0.000% * 0.2486% (0.11 0.02 0.02) = 0.000% Distance limit 5.40 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 = 0.945, support = 4.32, residual support = 113.5: O HG2 ARG+ 22 - HB3 ARG+ 22 2.67 +/- 0.26 98.996% * 97.5840% (0.94 4.32 113.53) = 99.997% kept HG LEU 23 - HB3 ARG+ 22 6.69 +/- 0.44 0.466% * 0.3654% (0.76 0.02 54.94) = 0.002% HB ILE 68 - HB3 ARG+ 22 7.89 +/- 0.73 0.158% * 0.3093% (0.65 0.02 0.02) = 0.001% HB3 MET 97 - HB3 ARG+ 22 7.18 +/- 0.77 0.285% * 0.0837% (0.17 0.02 0.02) = 0.000% T HB ILE 100 - HB3 ARG+ 22 9.37 +/- 0.77 0.059% * 0.1192% (0.25 0.02 0.02) = 0.000% HG LEU 43 - HB3 ARG+ 22 13.09 +/- 1.10 0.008% * 0.3093% (0.65 0.02 0.02) = 0.000% HG12 ILE 101 - HB3 ARG+ 22 13.03 +/- 0.58 0.008% * 0.3284% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 ARG+ 22 11.46 +/- 0.88 0.017% * 0.1329% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 ARG+ 22 17.43 +/- 1.23 0.001% * 0.2143% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 ARG+ 22 17.48 +/- 1.03 0.001% * 0.1794% (0.37 0.02 0.02) = 0.000% HB VAL 122 - HB3 ARG+ 22 52.18 +/-14.00 0.000% * 0.3093% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 ARG+ 22 32.14 +/- 4.94 0.000% * 0.0647% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.92, support = 6.0, residual support = 113.5: O HG2 ARG+ 22 - HB2 ARG+ 22 2.87 +/- 0.27 98.501% * 98.2783% (0.92 6.00 113.53) = 99.998% kept HG LEU 23 - HB2 ARG+ 22 6.53 +/- 0.59 0.945% * 0.1211% (0.34 0.02 54.94) = 0.001% HB3 MET 97 - HB2 ARG+ 22 7.80 +/- 0.58 0.272% * 0.1867% (0.52 0.02 0.02) = 0.001% HB ILE 100 - HB2 ARG+ 22 9.66 +/- 1.05 0.074% * 0.2296% (0.64 0.02 0.02) = 0.000% HB ILE 68 - HB2 ARG+ 22 8.41 +/- 0.94 0.164% * 0.0885% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB2 ARG+ 22 11.90 +/- 1.02 0.020% * 0.2438% (0.68 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 ARG+ 22 13.23 +/- 0.63 0.011% * 0.0987% (0.28 0.02 0.02) = 0.000% HG LEU 43 - HB2 ARG+ 22 13.62 +/- 1.05 0.010% * 0.0885% (0.25 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB2 ARG+ 22 17.92 +/- 0.79 0.002% * 0.3078% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB2 ARG+ 22 20.52 +/- 0.58 0.001% * 0.1095% (0.31 0.02 0.02) = 0.000% HB3 MET 126 - HB2 ARG+ 22 62.07 +/-17.31 0.000% * 0.1591% (0.45 0.02 0.02) = 0.000% HB VAL 122 - HB2 ARG+ 22 52.15 +/-13.99 0.000% * 0.0885% (0.25 0.02 0.02) = 0.000% Distance limit 5.38 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 = 5.98, residual support = 113.5: * O HA ARG+ 22 - HB2 ARG+ 22 2.53 +/- 0.31 100.000% *100.0000% (0.98 5.98 113.53) = 100.000% kept Distance limit 5.50 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 = 113.5: * O HA ARG+ 22 - HB3 ARG+ 22 2.74 +/- 0.28 100.000% *100.0000% (0.98 5.18 113.53) = 100.000% kept Distance limit 5.50 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 = 0.278, support = 4.72, residual support = 113.5: * O HN ARG+ 22 - HB3 ARG+ 22 2.55 +/- 0.52 97.402% * 95.7387% (0.28 4.72 113.53) = 99.977% kept HN MET 97 - HB3 ARG+ 22 5.35 +/- 0.71 1.409% * 1.2648% (0.87 0.02 0.02) = 0.019% HN PHE 21 - HB3 ARG+ 22 5.80 +/- 0.32 1.047% * 0.2250% (0.15 0.02 13.30) = 0.003% HN LEU 17 - HB3 ARG+ 22 10.76 +/- 0.41 0.032% * 1.0016% (0.69 0.02 0.02) = 0.000% HN THR 96 - HB3 ARG+ 22 8.59 +/- 0.53 0.095% * 0.3246% (0.22 0.02 4.49) = 0.000% HN ILE 19 - HB3 ARG+ 22 11.79 +/- 0.37 0.015% * 1.4452% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.277, support = 5.12, residual support = 113.5: * O HN ARG+ 22 - HB2 ARG+ 22 3.05 +/- 0.41 95.700% * 96.0572% (0.28 5.12 113.53) = 99.969% kept HN MET 97 - HB2 ARG+ 22 5.94 +/- 0.47 1.966% * 1.1703% (0.86 0.02 0.02) = 0.025% HN PHE 21 - HB2 ARG+ 22 6.00 +/- 0.39 2.087% * 0.2082% (0.15 0.02 13.30) = 0.005% HN LEU 17 - HB2 ARG+ 22 10.80 +/- 0.57 0.064% * 0.9267% (0.68 0.02 0.02) = 0.001% HN THR 96 - HB2 ARG+ 22 9.09 +/- 0.35 0.156% * 0.3004% (0.22 0.02 4.49) = 0.001% HN ILE 19 - HB2 ARG+ 22 12.12 +/- 0.45 0.028% * 1.3372% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.216, support = 2.8, residual support = 10.7: * HN ALA 103 - HB3 GLN 102 3.17 +/- 0.35 99.925% * 92.5189% (0.22 2.80 10.68) = 99.999% kept HN GLY 71 - HB2 GLU- 75 13.01 +/- 0.42 0.026% * 1.0892% (0.36 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLN 102 17.22 +/- 2.14 0.017% * 1.1768% (0.38 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLN 102 15.92 +/- 0.83 0.008% * 1.7400% (0.57 0.02 0.02) = 0.000% HN ALA 103 - HB2 GLU- 75 15.78 +/- 0.88 0.009% * 0.4143% (0.14 0.02 0.02) = 0.000% HN GLU- 109 - HB3 GLN 102 19.70 +/- 2.50 0.005% * 0.5394% (0.18 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLN 16 17.04 +/- 0.84 0.005% * 0.2772% (0.09 0.02 0.02) = 0.000% HN GLY 71 - HB2 GLU- 10 20.25 +/- 1.96 0.002% * 0.3342% (0.11 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 GLU- 75 26.80 +/- 2.39 0.000% * 0.7366% (0.24 0.02 0.02) = 0.000% HN GLU- 109 - HB2 GLU- 75 29.05 +/- 2.52 0.000% * 0.3377% (0.11 0.02 0.02) = 0.000% HN ALA 103 - HB2 GLU- 10 27.19 +/- 2.09 0.000% * 0.1271% (0.04 0.02 0.02) = 0.000% HN ALA 103 - HB3 GLN 16 26.45 +/- 0.78 0.000% * 0.1054% (0.03 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 GLU- 10 34.17 +/- 4.58 0.000% * 0.2260% (0.07 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLN 16 34.72 +/- 3.52 0.000% * 0.1875% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HB2 GLU- 10 34.90 +/- 4.80 0.000% * 0.1036% (0.03 0.02 0.02) = 0.000% HN GLU- 109 - HB3 GLN 16 35.68 +/- 3.71 0.000% * 0.0860% (0.03 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 3534 (8.50, 1.76, 31.52 ppm): 4 chemical-shift based assignments, quality = 0.104, support = 6.52, residual support = 76.4: * O HN GLU- 18 - HB3 GLU- 18 3.13 +/- 0.34 99.220% * 99.2538% (0.10 6.52 76.43) = 99.997% kept HN GLU- 10 - HB3 GLU- 18 9.06 +/- 1.68 0.608% * 0.4109% (0.14 0.02 0.02) = 0.003% HN GLY 92 - HB3 GLU- 18 9.90 +/- 0.82 0.172% * 0.0942% (0.03 0.02 0.02) = 0.000% HN LYS+ 113 - HB3 GLU- 18 41.48 +/- 5.52 0.000% * 0.2411% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.33, residual support = 15.1: * O T HD3 PRO 35 - HB3 PRO 35 3.53 +/- 0.00 99.722% * 83.9358% (0.23 2.33 15.13) = 99.995% kept HB2 SER 85 - HB3 PRO 35 11.39 +/- 0.86 0.101% * 2.3935% (0.77 0.02 0.02) = 0.003% HB3 SER 88 - HB3 PRO 35 12.89 +/- 1.63 0.058% * 2.4528% (0.79 0.02 0.02) = 0.002% T HD2 PRO 86 - HB3 PRO 35 11.26 +/- 0.68 0.103% * 0.4541% (0.15 0.02 0.02) = 0.001% HA GLU- 45 - HB3 PRO 35 17.45 +/- 0.43 0.007% * 1.6773% (0.54 0.02 0.02) = 0.000% HB3 SER 77 - HB3 PRO 35 18.88 +/- 0.62 0.004% * 2.3254% (0.75 0.02 0.02) = 0.000% HB3 SER 27 - HB3 PRO 35 23.00 +/- 0.82 0.001% * 1.7811% (0.57 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 PRO 35 19.39 +/- 1.03 0.004% * 0.4001% (0.13 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 PRO 35 46.30 +/- 6.49 0.000% * 2.3254% (0.75 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 PRO 35 50.71 +/- 9.10 0.000% * 1.6773% (0.54 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 PRO 35 48.12 +/- 7.24 0.000% * 0.5773% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.615, support = 4.95, residual support = 47.6: * HB ILE 68 - HB2 HIS+ 98 3.57 +/- 0.29 63.559% * 97.4661% (0.62 4.96 47.72) = 99.813% kept T HG2 ARG+ 22 - HB2 HIS+ 98 3.94 +/- 0.24 35.962% * 0.3181% (0.50 0.02 16.44) = 0.184% HG LEU 23 - HB2 HIS+ 98 8.71 +/- 0.56 0.357% * 0.4228% (0.66 0.02 0.02) = 0.002% HG12 ILE 101 - HB2 HIS+ 98 11.46 +/- 0.63 0.065% * 0.4044% (0.63 0.02 0.02) = 0.000% HG LEU 43 - HB2 HIS+ 98 13.00 +/- 0.90 0.029% * 0.3929% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 HIS+ 98 15.52 +/- 0.85 0.010% * 0.2834% (0.44 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 HIS+ 98 14.56 +/- 0.63 0.015% * 0.0867% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB2 HIS+ 98 18.32 +/- 0.99 0.004% * 0.0975% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 HIS+ 98 31.38 +/- 4.91 0.001% * 0.1352% (0.21 0.02 0.02) = 0.000% HB VAL 122 - HB2 HIS+ 98 52.37 +/-14.38 0.000% * 0.3929% (0.62 0.02 0.02) = 0.000% Distance limit 5.33 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 = 0.282, support = 4.73, residual support = 47.7: * HG13 ILE 68 - HB2 HIS+ 98 4.93 +/- 0.10 95.325% * 94.8744% (0.28 4.73 47.72) = 99.950% kept HB3 LYS+ 20 - HB2 HIS+ 98 8.41 +/- 0.55 4.255% * 0.9726% (0.69 0.02 0.02) = 0.046% HG2 LYS+ 78 - HB2 HIS+ 98 14.49 +/- 0.84 0.159% * 0.7806% (0.55 0.02 0.02) = 0.001% HB3 LEU 17 - HB2 HIS+ 98 16.08 +/- 0.33 0.080% * 0.9407% (0.66 0.02 0.02) = 0.001% QB ALA 11 - HB2 HIS+ 98 17.02 +/- 1.91 0.076% * 0.9662% (0.68 0.02 0.02) = 0.001% QG2 THR 39 - HB2 HIS+ 98 16.08 +/- 0.29 0.080% * 0.5912% (0.42 0.02 0.02) = 0.001% T HG3 LYS+ 81 - HB2 HIS+ 98 19.62 +/- 0.85 0.025% * 0.8742% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.574, support = 3.75, residual support = 47.7: * QD1 ILE 68 - HB2 HIS+ 98 4.17 +/- 0.42 94.428% * 96.9321% (0.57 3.75 47.72) = 99.974% kept QG2 VAL 65 - HB2 HIS+ 98 8.16 +/- 0.45 1.991% * 0.5545% (0.62 0.02 0.02) = 0.012% QG1 VAL 40 - HB2 HIS+ 98 9.56 +/- 0.86 0.839% * 0.4950% (0.55 0.02 0.02) = 0.005% HG LEU 74 - HB2 HIS+ 98 8.73 +/- 0.76 1.526% * 0.2320% (0.26 0.02 0.02) = 0.004% HG3 LYS+ 66 - HB2 HIS+ 98 10.28 +/- 0.49 0.486% * 0.6182% (0.69 0.02 0.02) = 0.003% HG3 LYS+ 44 - HB2 HIS+ 98 12.14 +/- 1.01 0.188% * 0.6182% (0.69 0.02 0.02) = 0.001% QG2 ILE 101 - HB2 HIS+ 98 10.29 +/- 0.62 0.485% * 0.2037% (0.23 0.02 0.02) = 0.001% QG2 ILE 48 - HB2 HIS+ 98 14.66 +/- 0.58 0.058% * 0.3462% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.287, support = 3.99, residual support = 47.7: * HB ILE 68 - HB3 HIS+ 98 2.39 +/- 0.35 97.032% * 94.3215% (0.29 3.99 47.72) = 99.973% kept HG2 ARG+ 22 - HB3 HIS+ 98 5.22 +/- 0.45 1.861% * 1.0534% (0.64 0.02 16.44) = 0.021% HB ILE 100 - HB3 HIS+ 98 5.88 +/- 0.74 0.664% * 0.4330% (0.26 0.02 1.00) = 0.003% HB3 LYS+ 66 - HB3 HIS+ 98 7.20 +/- 0.59 0.157% * 0.4723% (0.29 0.02 0.02) = 0.001% HB3 MET 97 - HB3 HIS+ 98 6.94 +/- 0.18 0.216% * 0.3251% (0.20 0.02 4.13) = 0.001% HG LEU 23 - HB3 HIS+ 98 9.50 +/- 0.68 0.046% * 0.5964% (0.36 0.02 0.02) = 0.000% HG12 ILE 101 - HB3 HIS+ 98 11.69 +/- 0.41 0.010% * 0.5127% (0.31 0.02 0.02) = 0.000% HG LEU 43 - HB3 HIS+ 98 12.36 +/- 0.82 0.008% * 0.4723% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 HIS+ 98 14.26 +/- 0.86 0.003% * 0.2345% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 HIS+ 98 17.63 +/- 0.98 0.001% * 0.6814% (0.41 0.02 0.02) = 0.000% HB3 MET 126 - HB3 HIS+ 98 62.45 +/-18.17 0.000% * 0.2627% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB3 HIS+ 98 18.59 +/- 0.41 0.001% * 0.1625% (0.10 0.02 0.02) = 0.000% HB VAL 122 - HB3 HIS+ 98 52.78 +/-14.14 0.000% * 0.4723% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.263, support = 3.86, residual support = 47.7: * HG13 ILE 68 - HB3 HIS+ 98 4.01 +/- 0.57 98.258% * 93.7882% (0.26 3.86 47.72) = 99.978% kept HB3 LYS+ 20 - HB3 HIS+ 98 8.53 +/- 0.36 1.519% * 1.1788% (0.64 0.02 0.02) = 0.019% HG2 LYS+ 78 - HB3 HIS+ 98 13.22 +/- 0.76 0.116% * 0.9460% (0.51 0.02 0.02) = 0.001% HB3 LEU 17 - HB3 HIS+ 98 16.32 +/- 0.26 0.029% * 1.1401% (0.62 0.02 0.02) = 0.000% QG2 THR 39 - HB3 HIS+ 98 15.22 +/- 0.32 0.043% * 0.7165% (0.39 0.02 0.02) = 0.000% QB ALA 11 - HB3 HIS+ 98 17.45 +/- 1.73 0.022% * 1.1709% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 81 - HB3 HIS+ 98 18.53 +/- 0.79 0.013% * 1.0595% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3543 (0.74, 3.15, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.535, support = 2.94, residual support = 47.7: * QD1 ILE 68 - HB3 HIS+ 98 3.57 +/- 0.61 95.565% * 96.1165% (0.53 2.94 47.72) = 99.977% kept QG2 VAL 65 - HB3 HIS+ 98 8.09 +/- 0.44 0.906% * 0.7019% (0.57 0.02 0.02) = 0.007% HG LEU 74 - HB3 HIS+ 98 7.52 +/- 0.91 2.128% * 0.2937% (0.24 0.02 0.02) = 0.007% QG1 VAL 40 - HB3 HIS+ 98 8.67 +/- 0.82 0.743% * 0.6267% (0.51 0.02 0.02) = 0.005% HG3 LYS+ 66 - HB3 HIS+ 98 9.59 +/- 0.74 0.324% * 0.7826% (0.64 0.02 0.02) = 0.003% HG3 LYS+ 44 - HB3 HIS+ 98 11.45 +/- 1.02 0.126% * 0.7826% (0.64 0.02 0.02) = 0.001% QG2 ILE 101 - HB3 HIS+ 98 10.67 +/- 0.37 0.180% * 0.2578% (0.21 0.02 0.02) = 0.001% QG2 ILE 48 - HB3 HIS+ 98 14.73 +/- 0.46 0.027% * 0.4382% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 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 = 25.5: * O HA HIS+ 98 - HB3 HIS+ 98 3.01 +/- 0.04 99.929% * 96.7665% (0.13 3.31 25.50) = 99.999% kept HA ILE 101 - HB3 HIS+ 98 10.16 +/- 0.36 0.069% * 1.3236% (0.29 0.02 0.02) = 0.001% HA ALA 33 - HB3 HIS+ 98 17.39 +/- 0.33 0.003% * 1.9099% (0.41 0.02 0.02) = 0.000% Distance limit 5.46 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 = 3.64, residual support = 20.1: * HN VAL 99 - HB3 HIS+ 98 4.12 +/- 0.29 99.724% * 98.4822% (0.57 3.64 20.06) = 99.999% kept HN ASN 76 - HB3 HIS+ 98 12.25 +/- 0.40 0.159% * 0.3418% (0.36 0.02 0.02) = 0.001% HN ASP- 28 - HB3 HIS+ 98 12.99 +/- 0.37 0.107% * 0.2707% (0.29 0.02 0.02) = 0.000% HN ALA 91 - HB3 HIS+ 98 21.73 +/- 0.64 0.005% * 0.5415% (0.57 0.02 0.02) = 0.000% HN GLY 114 - HB3 HIS+ 98 36.98 +/- 6.94 0.002% * 0.2707% (0.29 0.02 0.02) = 0.000% HN ASN 89 - HB3 HIS+ 98 24.13 +/- 1.43 0.003% * 0.0932% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3546 (9.46, 3.15, 31.92 ppm): 1 chemical-shift based assignment, quality = 0.489, support = 2.8, residual support = 25.5: * O HN HIS+ 98 - HB3 HIS+ 98 2.46 +/- 0.27 100.000% *100.0000% (0.49 2.80 25.50) = 100.000% kept Distance limit 5.50 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 = 25.5: * O HA HIS+ 98 - HB2 HIS+ 98 2.53 +/- 0.13 99.969% * 96.7665% (0.14 3.31 25.50) = 100.000% kept HA ILE 101 - HB2 HIS+ 98 9.98 +/- 0.67 0.030% * 1.3236% (0.31 0.02 0.02) = 0.000% HA ALA 33 - HB2 HIS+ 98 17.66 +/- 0.43 0.001% * 1.9099% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.617, support = 4.66, residual support = 20.1: * HN VAL 99 - HB2 HIS+ 98 3.42 +/- 0.47 99.888% * 98.8102% (0.62 4.66 20.06) = 100.000% kept HN ASP- 28 - HB2 HIS+ 98 12.12 +/- 0.32 0.066% * 0.2122% (0.31 0.02 0.02) = 0.000% HN ASN 76 - HB2 HIS+ 98 13.57 +/- 0.42 0.043% * 0.2679% (0.39 0.02 0.02) = 0.000% HN ALA 91 - HB2 HIS+ 98 21.92 +/- 0.79 0.002% * 0.4244% (0.62 0.02 0.02) = 0.000% HN ASN 89 - HB2 HIS+ 98 24.40 +/- 1.68 0.001% * 0.0730% (0.11 0.02 0.02) = 0.000% HN GLY 114 - HB2 HIS+ 98 36.55 +/- 7.08 0.000% * 0.2122% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3549 (9.47, 2.91, 31.92 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.8, residual support = 25.5: * O HN HIS+ 98 - HB2 HIS+ 98 3.29 +/- 0.47 98.318% * 99.8412% (0.69 2.80 25.50) = 99.997% kept HN ALA 70 - HB2 HIS+ 98 6.61 +/- 0.69 1.682% * 0.1588% (0.15 0.02 0.02) = 0.003% Distance limit 5.38 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 = 3.07, residual support = 41.9: * O HA TRP 51 - HB3 TRP 51 2.95 +/- 0.03 99.771% * 96.4086% (0.21 3.07 41.92) = 99.998% kept HA2 GLY 26 - HB3 TRP 51 11.37 +/- 2.54 0.105% * 1.0350% (0.35 0.02 0.02) = 0.001% HA LYS+ 60 - HB3 TRP 51 9.89 +/- 0.72 0.083% * 0.5808% (0.20 0.02 0.02) = 0.000% HA SER 27 - HB3 TRP 51 11.30 +/- 0.56 0.033% * 0.4070% (0.14 0.02 0.02) = 0.000% HB THR 61 - HB3 TRP 51 14.34 +/- 0.89 0.008% * 0.9119% (0.31 0.02 0.02) = 0.000% HA ALA 37 - HB3 TRP 51 23.47 +/- 0.33 0.000% * 0.4478% (0.15 0.02 0.02) = 0.000% HA ALA 91 - HB3 TRP 51 28.40 +/- 0.76 0.000% * 0.2090% (0.07 0.02 0.02) = 0.000% Distance limit 5.26 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 = 2.31, residual support = 41.9: * O HE3 TRP 51 - HB3 TRP 51 4.15 +/- 0.02 99.997% * 99.7599% (0.36 2.31 41.92) = 100.000% kept HN ASP- 82 - HB3 TRP 51 23.06 +/- 0.38 0.003% * 0.2401% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.44, residual support = 41.9: * O HE3 TRP 51 - HB2 TRP 51 3.01 +/- 0.21 99.999% * 98.9210% (0.33 2.44 41.92) = 100.000% kept HN ASP- 82 - HB2 TRP 51 21.90 +/- 0.42 0.001% * 1.0790% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3555 (4.37, 3.70, 29.45 ppm): 8 chemical-shift based assignments, quality = 0.628, support = 3.07, residual support = 41.9: * O T HA TRP 51 - HB2 TRP 51 2.72 +/- 0.05 99.833% * 96.3443% (0.63 3.07 41.92) = 99.999% kept T HA LYS+ 60 - HB2 TRP 51 8.69 +/- 0.53 0.101% * 0.6095% (0.61 0.02 0.02) = 0.001% HA2 GLY 26 - HB2 TRP 51 12.02 +/- 2.57 0.041% * 0.6661% (0.67 0.02 0.02) = 0.000% HA SER 27 - HB2 TRP 51 12.01 +/- 0.41 0.014% * 0.5194% (0.52 0.02 0.02) = 0.000% HB THR 61 - HB2 TRP 51 12.77 +/- 0.79 0.010% * 0.6796% (0.68 0.02 0.02) = 0.000% HA ALA 37 - HB2 TRP 51 22.11 +/- 0.36 0.000% * 0.5442% (0.54 0.02 0.02) = 0.000% HA SER 88 - HB2 TRP 51 25.35 +/- 1.92 0.000% * 0.2794% (0.28 0.02 0.02) = 0.000% HA ALA 91 - HB2 TRP 51 28.18 +/- 0.65 0.000% * 0.3575% (0.36 0.02 0.02) = 0.000% Distance limit 5.35 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 = 0.603, support = 6.2, residual support = 104.8: * O HN GLU- 45 - HB3 GLU- 45 2.52 +/- 0.26 93.182% * 94.8646% (0.60 6.21 104.83) = 99.979% kept HN SER 49 - HB2 GLU- 50 4.10 +/- 0.27 6.249% * 0.2695% (0.53 0.02 21.40) = 0.019% HN SER 49 - HB3 GLU- 45 6.71 +/- 0.50 0.354% * 0.4653% (0.92 0.02 0.02) = 0.002% HN GLU- 45 - HB2 GLU- 50 7.58 +/- 0.34 0.147% * 0.1771% (0.35 0.02 0.02) = 0.000% HN GLY 58 - HB2 GLU- 50 10.68 +/- 1.28 0.029% * 0.2338% (0.46 0.02 0.02) = 0.000% HN LEU 67 - HB3 GLU- 45 10.92 +/- 0.73 0.016% * 0.3462% (0.68 0.02 0.02) = 0.000% HN GLY 58 - HB3 GLU- 45 14.29 +/- 1.16 0.005% * 0.4036% (0.80 0.02 0.02) = 0.000% HN LEU 67 - HB2 GLU- 50 12.41 +/- 0.74 0.008% * 0.2006% (0.40 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 GLU- 45 13.60 +/- 0.65 0.004% * 0.3462% (0.68 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 GLU- 50 15.17 +/- 0.39 0.002% * 0.2006% (0.40 0.02 0.02) = 0.000% HN ALA 11 - HB2 GLU- 50 15.88 +/- 1.06 0.002% * 0.2006% (0.40 0.02 0.02) = 0.000% HN VAL 105 - HB3 GLU- 45 19.38 +/- 1.65 0.001% * 0.4210% (0.83 0.02 0.02) = 0.000% HN VAL 94 - HB2 GLU- 50 18.95 +/- 0.32 0.001% * 0.2533% (0.50 0.02 0.02) = 0.000% HN GLU- 12 - HB2 GLU- 50 17.88 +/- 1.31 0.001% * 0.1653% (0.33 0.02 0.02) = 0.000% HN VAL 105 - HB2 GLU- 50 20.00 +/- 2.41 0.000% * 0.2439% (0.48 0.02 0.02) = 0.000% HN VAL 94 - HB3 GLU- 45 22.86 +/- 0.59 0.000% * 0.4372% (0.86 0.02 0.02) = 0.000% HN ALA 11 - HB3 GLU- 45 23.09 +/- 0.86 0.000% * 0.3462% (0.68 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 45 20.66 +/- 2.01 0.000% * 0.0883% (0.17 0.02 0.02) = 0.000% HN GLU- 12 - HB3 GLU- 45 25.19 +/- 1.17 0.000% * 0.2854% (0.56 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 50 22.04 +/- 1.89 0.000% * 0.0511% (0.10 0.02 0.02) = 0.000% Distance limit 5.32 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 = 0.813, support = 4.5, residual support = 32.6: * HN THR 46 - HB2 GLU- 45 3.91 +/- 0.29 62.332% * 98.5849% (0.81 4.50 32.57) = 99.966% kept HN LYS+ 55 - HB3 GLU- 54 4.28 +/- 0.17 37.648% * 0.0554% (0.10 0.02 11.32) = 0.034% HN LYS+ 55 - HB2 GLU- 45 17.67 +/- 0.50 0.008% * 0.2075% (0.39 0.02 0.02) = 0.000% HN THR 46 - HB3 GLU- 54 17.46 +/- 0.56 0.008% * 0.1169% (0.22 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 45 24.74 +/- 0.80 0.001% * 0.4466% (0.83 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 45 26.08 +/- 0.74 0.001% * 0.3705% (0.69 0.02 0.02) = 0.000% HN ALA 93 - HB3 GLU- 54 23.98 +/- 1.12 0.001% * 0.0990% (0.18 0.02 0.02) = 0.000% HN VAL 87 - HB3 GLU- 54 28.08 +/- 1.45 0.001% * 0.1193% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.211, support = 1.42, residual support = 23.3: O HA GLU- 54 - HB3 GLU- 54 2.63 +/- 0.11 91.533% * 60.3151% (0.21 1.43 23.39) = 99.489% kept * HA ALA 42 - HB2 GLU- 45 4.31 +/- 0.54 8.080% * 3.4144% (0.86 0.02 15.68) = 0.497% HA SER 49 - HB2 GLU- 45 8.50 +/- 0.69 0.097% * 3.4144% (0.86 0.02 0.02) = 0.006% T HB3 SER 49 - HB2 GLU- 45 7.81 +/- 0.98 0.209% * 1.5776% (0.40 0.02 0.02) = 0.006% HA PRO 59 - HB2 GLU- 45 11.51 +/- 0.53 0.014% * 2.3506% (0.59 0.02 0.02) = 0.001% HA GLU- 10 - HB3 GLU- 54 13.26 +/- 3.80 0.028% * 0.8439% (0.21 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 54 13.85 +/- 0.55 0.005% * 0.9121% (0.23 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 12.42 +/- 0.53 0.008% * 0.4631% (0.12 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 54 14.67 +/- 3.30 0.009% * 0.4098% (0.10 0.02 0.02) = 0.000% T HA PRO 59 - HB3 GLU- 54 13.67 +/- 1.02 0.006% * 0.6279% (0.16 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 45 16.41 +/- 0.62 0.002% * 1.2843% (0.32 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 54 16.67 +/- 2.57 0.003% * 0.5914% (0.15 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 45 20.63 +/- 0.61 0.000% * 3.1589% (0.79 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 45 21.49 +/- 0.77 0.000% * 3.1589% (0.79 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 54 15.60 +/- 0.51 0.002% * 0.4214% (0.11 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 45 24.58 +/- 3.55 0.000% * 3.1589% (0.79 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 45 24.99 +/- 4.00 0.000% * 3.1589% (0.79 0.02 0.02) = 0.000% HA ASP- 82 - HB2 GLU- 45 19.80 +/- 0.52 0.001% * 0.7619% (0.19 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 54 21.24 +/- 0.63 0.000% * 0.9121% (0.23 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 45 23.41 +/- 3.25 0.000% * 1.1673% (0.29 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 45 24.40 +/- 0.91 0.000% * 1.5342% (0.39 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 54 24.31 +/- 3.60 0.000% * 0.8439% (0.21 0.02 0.02) = 0.000% HA GLU- 12 - HB2 GLU- 45 27.12 +/- 0.99 0.000% * 2.2137% (0.56 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 54 25.02 +/- 3.66 0.000% * 0.8439% (0.21 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 54 23.95 +/- 3.24 0.000% * 0.3118% (0.08 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 54 27.03 +/- 0.75 0.000% * 0.3431% (0.09 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 54 40.85 +/-10.23 0.000% * 0.3118% (0.08 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 54 24.15 +/- 0.68 0.000% * 0.1237% (0.03 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLU- 54 26.76 +/- 0.79 0.000% * 0.2035% (0.05 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 45 42.67 +/- 8.65 0.000% * 1.1673% (0.29 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 104.8: O T HA GLU- 45 - HB2 GLU- 45 2.53 +/- 0.13 92.838% * 95.1009% (0.45 4.97 104.83) = 99.991% kept HB3 SER 27 - HB3 GLU- 54 4.79 +/- 1.42 7.154% * 0.1099% (0.13 0.02 0.02) = 0.009% T HD3 PRO 35 - HB2 GLU- 45 13.74 +/- 0.65 0.004% * 0.1438% (0.17 0.02 0.02) = 0.000% HB3 SER 77 - HB2 GLU- 45 19.16 +/- 0.57 0.001% * 0.5819% (0.69 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 45 19.24 +/- 1.40 0.001% * 0.4114% (0.49 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 45 22.57 +/- 0.90 0.000% * 0.6070% (0.72 0.02 0.02) = 0.000% T HA GLU- 45 - HB3 GLU- 54 18.14 +/- 0.79 0.001% * 0.1021% (0.12 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 45 26.71 +/- 1.55 0.000% * 0.6304% (0.75 0.02 0.02) = 0.000% HB2 SER 85 - HB3 GLU- 54 23.76 +/- 1.42 0.000% * 0.1621% (0.19 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 GLU- 54 36.95 +/- 9.62 0.000% * 0.1484% (0.18 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 45 33.67 +/- 5.62 0.000% * 0.5819% (0.69 0.02 0.02) = 0.000% HB3 SER 88 - HB3 GLU- 54 27.90 +/- 2.42 0.000% * 0.1684% (0.20 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 45 38.87 +/- 7.63 0.000% * 0.5554% (0.66 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 54 32.20 +/- 6.51 0.000% * 0.1554% (0.18 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 GLU- 45 28.55 +/- 0.77 0.000% * 0.1618% (0.19 0.02 0.02) = 0.000% T HD3 PRO 35 - HB3 GLU- 54 23.03 +/- 0.47 0.000% * 0.0384% (0.05 0.02 0.02) = 0.000% HB3 SER 77 - HB3 GLU- 54 29.70 +/- 0.82 0.000% * 0.1554% (0.18 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 GLU- 54 24.28 +/- 1.35 0.000% * 0.0432% (0.05 0.02 0.02) = 0.000% T HD2 PRO 116 - HB2 GLU- 45 35.84 +/- 5.99 0.000% * 0.1121% (0.13 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 GLU- 54 33.89 +/- 7.92 0.000% * 0.0300% (0.04 0.02 0.02) = 0.000% Reference assignment not found: HA GLU- 45 - HB3 GLU- 45 Distance limit 5.01 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 = 0.63, support = 3.64, residual support = 24.9: * HN THR 39 - HB THR 38 4.12 +/- 0.15 88.115% * 98.6505% (0.63 3.64 24.90) = 99.924% kept HN VAL 80 - HB THR 38 5.81 +/- 0.38 11.731% * 0.5623% (0.65 0.02 1.22) = 0.076% HN LYS+ 20 - HB THR 38 12.07 +/- 0.66 0.143% * 0.1616% (0.19 0.02 0.02) = 0.000% HN VAL 73 - HB THR 38 18.49 +/- 0.49 0.011% * 0.6256% (0.73 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 3564 (0.69, 3.92, 69.47 ppm): 10 chemical-shift based assignments, quality = 0.695, support = 2.4, residual support = 24.2: * O T QG2 THR 96 - HB THR 96 2.14 +/- 0.01 99.315% * 92.9441% (0.70 2.40 24.16) = 99.994% kept T QG2 VAL 94 - HB THR 96 5.10 +/- 0.33 0.596% * 0.8773% (0.79 0.02 0.02) = 0.006% QG2 ILE 68 - HB THR 96 7.92 +/- 0.43 0.041% * 0.8773% (0.79 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 96 8.78 +/- 0.79 0.024% * 0.9336% (0.84 0.02 0.02) = 0.000% HG12 ILE 19 - HB THR 96 10.34 +/- 0.49 0.008% * 0.8448% (0.76 0.02 0.02) = 0.000% HG LEU 74 - HB THR 96 9.50 +/- 0.56 0.014% * 0.2812% (0.25 0.02 0.02) = 0.000% QG1 VAL 65 - HB THR 96 14.54 +/- 0.53 0.001% * 0.9336% (0.84 0.02 0.02) = 0.000% QG2 ILE 101 - HB THR 96 16.33 +/- 0.16 0.001% * 0.9740% (0.88 0.02 0.02) = 0.000% QG2 ILE 48 - HB THR 96 18.25 +/- 0.41 0.000% * 0.9890% (0.89 0.02 0.02) = 0.000% QG1 VAL 62 - HB THR 96 17.32 +/- 1.11 0.000% * 0.3450% (0.31 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.851, support = 1.0, residual support = 33.9: * O T HE3 LYS+ 20 - HD3 LYS+ 20 2.98 +/- 0.08 99.970% * 95.2046% (0.85 1.00 33.93) = 99.999% kept HB2 ASP- 25 - HD3 LYS+ 20 13.10 +/- 1.19 0.017% * 1.8417% (0.82 0.02 0.02) = 0.000% T HB2 PHE 34 - HD3 LYS+ 20 13.46 +/- 0.80 0.013% * 1.4584% (0.65 0.02 0.02) = 0.000% HG2 MET 118 - HD3 LYS+ 20 47.58 +/-11.44 0.000% * 1.2345% (0.55 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 LYS+ 20 37.18 +/- 5.59 0.000% * 0.2609% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.8, support = 1.0, residual support = 33.9: * O T HE3 LYS+ 20 - HD3 LYS+ 20 2.98 +/- 0.08 99.737% * 93.3749% (0.80 1.00 33.93) = 99.999% kept HB2 ASP- 25 - HD3 LYS+ 20 13.10 +/- 1.19 0.017% * 1.8063% (0.77 0.02 0.02) = 0.000% T HB2 PHE 34 - HD3 LYS+ 20 13.46 +/- 0.80 0.013% * 1.4304% (0.61 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 LYS+ 113 8.52 +/- 0.78 0.227% * 0.0748% (0.03 0.02 3.53) = 0.000% HG2 MET 118 - HD3 LYS+ 113 16.60 +/- 2.13 0.005% * 0.3541% (0.15 0.02 0.02) = 0.000% HB2 ASP- 25 - HD3 LYS+ 113 28.64 +/- 6.56 0.001% * 0.5283% (0.23 0.02 0.02) = 0.000% HG2 MET 118 - HD3 LYS+ 20 47.58 +/-11.44 0.000% * 1.2108% (0.52 0.02 0.02) = 0.000% HE3 LYS+ 20 - HD3 LYS+ 113 39.76 +/- 7.58 0.000% * 0.5462% (0.23 0.02 0.02) = 0.000% T HB2 PHE 34 - HD3 LYS+ 113 39.83 +/- 5.86 0.000% * 0.4183% (0.18 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 LYS+ 20 37.18 +/- 5.59 0.000% * 0.2559% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 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 = 1.96, residual support = 3.39: HE1 TRP 51 - HB3 LYS+ 55 3.08 +/- 1.03 99.991% * 98.3434% (0.25 1.96 3.39) = 100.000% kept HE1 TRP 51 - HB2 GLU- 75 19.12 +/- 0.54 0.005% * 0.1965% (0.05 0.02 0.02) = 0.000% HE1 TRP 51 - HB2 PRO 35 24.89 +/- 0.37 0.001% * 0.7935% (0.19 0.02 0.02) = 0.000% HE1 TRP 51 - HB VAL 13 23.37 +/- 2.28 0.002% * 0.4231% (0.10 0.02 0.02) = 0.000% HE1 TRP 51 - HB2 PRO 116 33.45 +/- 7.36 0.000% * 0.2435% (0.06 0.02 0.02) = 0.000% Reference assignment not found: HE1 TRP 51 - HB3 PRO 59 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3569 (9.53, 1.78, 32.81 ppm): 2 chemical-shift based assignments, quality = 0.0978, support = 0.0197, residual support = 0.0197: HE1 TRP 51 - HB3 LYS+ 63 15.94 +/- 0.52 97.515% * 64.7972% (0.10 0.02 0.02) = 98.634% kept HE1 TRP 51 - HB2 LYS+ 117 36.10 +/- 8.36 2.485% * 35.2028% (0.05 0.02 0.02) = 1.366% Reference assignment not found: HE1 TRP 51 - HB2 PRO 59 Distance limit 5.50 A violated in 20 structures by 10.44 A, eliminated. Peak unassigned. Peak 3570 (7.41, 1.79, 32.50 ppm): 2 chemical-shift based assignments, quality = 0.498, support = 4.86, residual support = 22.6: * HN GLU- 64 - HB3 LYS+ 63 4.38 +/- 0.51 62.346% * 99.5621% (0.50 4.87 22.63) = 99.735% kept HN THR 61 - HB3 LYS+ 63 4.88 +/- 0.50 37.654% * 0.4379% (0.54 0.02 6.40) = 0.265% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 3571 (7.92, 2.28, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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 = 0.0629, support = 2.29, residual support = 10.3: * O HN VAL 105 - HB2 PRO 104 3.34 +/- 0.58 87.453% * 44.3575% (0.06 2.31 10.33) = 99.295% kept HN GLY 58 - HB2 PRO 59 6.48 +/- 0.84 2.955% * 5.3915% (0.89 0.02 19.70) = 0.408% HN SER 49 - HB2 PRO 59 7.29 +/- 0.34 1.111% * 5.1115% (0.84 0.02 0.02) = 0.145% HN THR 106 - HB2 PRO 104 5.49 +/- 0.43 7.161% * 0.4913% (0.08 0.02 0.02) = 0.090% HN LEU 67 - HB2 PRO 59 9.73 +/- 0.30 0.195% * 5.3557% (0.88 0.02 0.02) = 0.027% HN GLU- 45 - HB2 PRO 59 8.52 +/- 0.36 0.436% * 1.2030% (0.20 0.02 0.02) = 0.013% HN VAL 105 - HB2 PRO 59 11.18 +/- 2.17 0.157% * 2.2215% (0.37 0.02 0.02) = 0.009% HN LEU 67 - HB3 LYS+ 63 11.17 +/- 0.55 0.085% * 1.4243% (0.24 0.02 0.02) = 0.003% HN THR 106 - HB2 PRO 59 13.33 +/- 1.79 0.033% * 2.8429% (0.47 0.02 0.02) = 0.002% HN THR 106 - HB3 LYS+ 63 12.46 +/- 2.32 0.068% * 0.7560% (0.12 0.02 0.02) = 0.001% HN VAL 105 - HB3 LYS+ 63 11.83 +/- 1.31 0.086% * 0.5908% (0.10 0.02 0.02) = 0.001% HN SER 49 - HB3 LYS+ 63 12.86 +/- 0.42 0.035% * 1.3593% (0.22 0.02 0.02) = 0.001% HN GLU- 45 - HB3 LYS+ 63 10.29 +/- 0.51 0.141% * 0.3199% (0.05 0.02 0.02) = 0.001% HN GLY 58 - HB2 PRO 104 13.39 +/- 2.26 0.039% * 0.9318% (0.15 0.02 0.02) = 0.001% HN GLY 58 - HB3 LYS+ 63 13.90 +/- 0.80 0.022% * 1.4338% (0.24 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 PRO 59 19.79 +/- 0.46 0.003% * 5.3557% (0.88 0.02 0.02) = 0.000% HN LEU 67 - HB2 PRO 104 17.18 +/- 1.18 0.008% * 0.9256% (0.15 0.02 0.02) = 0.000% HN GLU- 12 - HB2 PRO 59 24.94 +/- 1.70 0.001% * 5.1115% (0.84 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 63 21.13 +/- 0.81 0.002% * 1.4243% (0.24 0.02 0.02) = 0.000% HN SER 49 - HB2 PRO 104 19.57 +/- 1.14 0.003% * 0.8834% (0.15 0.02 0.02) = 0.000% HN VAL 94 - HB2 PRO 59 24.32 +/- 0.52 0.001% * 2.4226% (0.40 0.02 0.02) = 0.000% HN ALA 11 - HB2 PRO 59 22.91 +/- 2.01 0.001% * 1.5024% (0.25 0.02 0.02) = 0.000% HN ASP- 115 - HB2 PRO 59 30.57 +/- 4.98 0.000% * 2.4226% (0.40 0.02 0.02) = 0.000% HN GLU- 45 - HB2 PRO 104 20.07 +/- 1.02 0.003% * 0.2079% (0.03 0.02 0.02) = 0.000% HN ASP- 115 - HB2 PRO 104 27.24 +/- 4.90 0.001% * 0.4187% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PRO 104 30.22 +/- 1.13 0.000% * 0.9256% (0.15 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LYS+ 63 32.11 +/- 1.51 0.000% * 1.3593% (0.22 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LYS+ 63 32.14 +/- 5.89 0.000% * 0.6442% (0.11 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 63 29.02 +/- 0.63 0.000% * 0.6442% (0.11 0.02 0.02) = 0.000% HN GLU- 12 - HB2 PRO 104 34.29 +/- 1.74 0.000% * 0.8834% (0.15 0.02 0.02) = 0.000% HN ALA 11 - HB3 LYS+ 63 30.01 +/- 1.51 0.000% * 0.3995% (0.07 0.02 0.02) = 0.000% HN VAL 94 - HB2 PRO 104 33.14 +/- 0.78 0.000% * 0.4187% (0.07 0.02 0.02) = 0.000% HN ALA 11 - HB2 PRO 104 32.45 +/- 2.54 0.000% * 0.2596% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.329, support = 0.0116, residual support = 0.0116: HN ARG+ 53 - HB2 PRO 59 14.72 +/- 0.67 25.481% * 15.1902% (0.57 0.02 0.02) = 57.889% kept HN LEU 74 - HB2 PRO 59 13.83 +/- 0.42 36.232% * 3.8987% (0.15 0.02 0.02) = 21.127% HN LEU 74 - HB3 LYS+ 63 14.48 +/- 0.71 27.947% * 3.3406% (0.12 0.02 0.02) = 13.963% HN ARG+ 53 - HB3 LYS+ 63 22.77 +/- 0.61 1.837% * 13.0156% (0.49 0.02 0.02) = 3.575% HN LYS+ 117 - HB3 LYS+ 63 36.51 +/- 7.89 0.414% * 14.1940% (0.53 0.02 0.02) = 0.878% HN LYS+ 117 - HB2 PRO 59 34.91 +/- 6.69 0.303% * 16.5654% (0.62 0.02 0.02) = 0.750% HN CYS 123 - HB3 LYS+ 63 46.13 +/-12.39 0.260% * 13.4568% (0.50 0.02 0.02) = 0.524% HN ARG+ 53 - HB2 PRO 104 23.16 +/- 2.14 1.926% * 1.3705% (0.05 0.02 0.02) = 0.395% HN CYS 123 - HB2 PRO 59 45.12 +/-11.05 0.166% * 15.7051% (0.59 0.02 0.02) = 0.389% HN LEU 74 - HB2 PRO 104 20.43 +/- 1.58 4.093% * 0.3517% (0.01 0.02 0.02) = 0.215% HN LYS+ 117 - HB2 PRO 104 31.86 +/- 6.63 0.907% * 1.4945% (0.06 0.02 0.02) = 0.203% HN CYS 123 - HB2 PRO 104 42.46 +/-11.10 0.434% * 1.4169% (0.05 0.02 0.02) = 0.092% Distance limit 5.50 A violated in 20 structures by 9.22 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 = 15.1: * O HA PRO 35 - HB2 PRO 35 2.73 +/- 0.00 99.807% * 92.4653% (0.80 2.96 15.13) = 100.000% kept HA ASN 89 - HB VAL 13 13.74 +/- 3.91 0.036% * 0.4689% (0.60 0.02 0.02) = 0.000% HA TYR 83 - HB2 PRO 35 12.77 +/- 0.34 0.010% * 0.7537% (0.97 0.02 0.02) = 0.000% HA GLN 16 - HB VAL 13 9.75 +/- 0.81 0.055% * 0.1315% (0.17 0.02 0.02) = 0.000% HA ASN 89 - HB2 PRO 35 14.56 +/- 1.65 0.006% * 0.7741% (0.99 0.02 0.02) = 0.000% HA VAL 99 - HB3 LYS+ 55 12.02 +/- 1.30 0.018% * 0.1287% (0.16 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 PRO 116 10.73 +/- 0.76 0.031% * 0.0499% (0.06 0.02 0.02) = 0.000% HA GLN 16 - HB3 LYS+ 55 15.68 +/- 1.11 0.003% * 0.2042% (0.26 0.02 0.02) = 0.000% HA TYR 83 - HB2 GLU- 75 14.37 +/- 0.33 0.005% * 0.1121% (0.14 0.02 0.75) = 0.000% HA VAL 99 - HB2 GLU- 75 10.95 +/- 0.31 0.025% * 0.0203% (0.03 0.02 0.02) = 0.000% HA TYR 83 - HB VAL 13 21.38 +/- 2.77 0.001% * 0.4566% (0.58 0.02 0.02) = 0.000% HA PRO 35 - HB VAL 13 22.24 +/- 2.82 0.001% * 0.3788% (0.49 0.02 0.02) = 0.000% HA GLN 16 - HB2 PRO 35 18.99 +/- 0.36 0.001% * 0.2171% (0.28 0.02 0.02) = 0.000% HA TYR 83 - HB3 LYS+ 55 23.49 +/- 1.46 0.000% * 0.7089% (0.91 0.02 0.02) = 0.000% HA PRO 35 - HB2 GLU- 75 17.60 +/- 0.50 0.001% * 0.0930% (0.12 0.02 0.02) = 0.000% HA PRO 35 - HB3 LYS+ 55 24.08 +/- 0.61 0.000% * 0.5882% (0.75 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 55 26.17 +/- 2.56 0.000% * 0.7281% (0.93 0.02 0.02) = 0.000% HA VAL 99 - HB2 PRO 35 20.66 +/- 0.29 0.001% * 0.1368% (0.18 0.02 0.02) = 0.000% HA VAL 99 - HB VAL 13 23.91 +/- 1.48 0.000% * 0.0829% (0.11 0.02 0.02) = 0.000% HA ASN 89 - HB2 GLU- 75 25.99 +/- 1.87 0.000% * 0.1151% (0.15 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 LYS+ 55 40.29 +/- 9.48 0.000% * 0.3576% (0.46 0.02 0.02) = 0.000% HA GLN 16 - HB2 GLU- 75 23.29 +/- 0.59 0.000% * 0.0323% (0.04 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 GLU- 75 49.85 +/-13.21 0.000% * 0.0565% (0.07 0.02 0.02) = 0.000% HA LYS+ 120 - HB VAL 13 55.69 +/-13.90 0.000% * 0.2303% (0.29 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 PRO 35 55.54 +/-11.71 0.000% * 0.3802% (0.49 0.02 0.02) = 0.000% HA TYR 83 - HB2 PRO 116 50.37 +/-10.18 0.000% * 0.0989% (0.13 0.02 0.02) = 0.000% HA VAL 99 - HB2 PRO 116 39.29 +/- 8.61 0.000% * 0.0179% (0.02 0.02 0.02) = 0.000% HA PRO 35 - HB2 PRO 116 49.63 +/- 8.63 0.000% * 0.0820% (0.11 0.02 0.02) = 0.000% HA GLN 16 - HB2 PRO 116 44.83 +/- 9.43 0.000% * 0.0285% (0.04 0.02 0.02) = 0.000% HA ASN 89 - HB2 PRO 116 53.53 +/- 9.28 0.000% * 0.1015% (0.13 0.02 0.02) = 0.000% Distance limit 5.16 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 = 0.0453, support = 0.163, residual support = 0.16: HN ASP- 28 - HB2 PRO 52 4.16 +/- 0.68 97.479% * 8.5778% (0.05 0.17 0.16) = 98.185% kept HN ASP- 115 - HB3 PRO 112 9.16 +/- 1.19 2.294% * 5.8057% (0.26 0.02 0.02) = 1.564% HN ASN 89 - HB VAL 80 15.48 +/- 1.28 0.057% * 18.2592% (0.81 0.02 0.02) = 0.123% HN ASP- 28 - HB VAL 80 16.19 +/- 0.42 0.039% * 13.3773% (0.60 0.02 0.02) = 0.061% HN THR 106 - HB3 PRO 112 18.30 +/- 3.50 0.065% * 4.8601% (0.22 0.02 0.02) = 0.037% HN ALA 91 - HB VAL 80 16.22 +/- 1.07 0.043% * 5.1221% (0.23 0.02 0.02) = 0.026% HN THR 106 - HB VAL 80 28.32 +/- 1.52 0.002% * 6.9141% (0.31 0.02 0.02) = 0.001% HN ASN 89 - HB2 PRO 52 21.44 +/- 2.13 0.008% * 1.4142% (0.06 0.02 0.02) = 0.001% HN ASP- 28 - HB3 PRO 112 33.58 +/- 6.05 0.001% * 9.4033% (0.42 0.02 0.02) = 0.001% HN ALA 91 - HB2 PRO 52 21.05 +/- 1.24 0.007% * 0.3967% (0.02 0.02 0.02) = 0.000% HN THR 106 - HB2 PRO 52 24.25 +/- 1.83 0.004% * 0.5355% (0.02 0.02 0.02) = 0.000% HN ASP- 115 - HB VAL 80 43.45 +/- 6.76 0.000% * 8.2593% (0.37 0.02 0.02) = 0.000% HN ASN 89 - HB3 PRO 112 49.29 +/- 6.69 0.000% * 12.8349% (0.57 0.02 0.02) = 0.000% HN ASP- 115 - HB2 PRO 52 35.14 +/- 6.65 0.001% * 0.6397% (0.03 0.02 0.02) = 0.000% HN ALA 91 - HB3 PRO 112 49.25 +/- 6.25 0.000% * 3.6004% (0.16 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3578 (0.72, 2.35, 31.84 ppm): 20 chemical-shift based assignments, quality = 0.432, support = 2.0, residual support = 31.9: QG1 VAL 65 - HB2 GLU- 64 4.93 +/- 0.61 33.187% * 87.2140% (0.45 2.07 32.98) = 96.781% kept QG2 ILE 101 - HB2 GLU- 64 4.36 +/- 0.50 57.664% * 1.4674% (0.78 0.02 2.84) = 2.829% QG2 VAL 65 - HB2 GLU- 64 6.53 +/- 0.34 4.902% * 1.2932% (0.68 0.02 32.98) = 0.212% QG2 ILE 48 - HB2 GLU- 64 7.39 +/- 0.44 2.515% * 1.4814% (0.78 0.02 0.02) = 0.125% HG3 LYS+ 66 - HB2 GLU- 64 8.63 +/- 0.78 0.976% * 0.7740% (0.41 0.02 0.02) = 0.025% QD1 ILE 68 - HB2 GLU- 64 10.74 +/- 0.56 0.245% * 1.4387% (0.76 0.02 0.02) = 0.012% QG1 VAL 40 - HB2 GLU- 64 11.79 +/- 0.55 0.148% * 1.5075% (0.80 0.02 0.02) = 0.007% HG3 LYS+ 44 - HB2 GLU- 64 11.02 +/- 0.61 0.230% * 0.7740% (0.41 0.02 0.02) = 0.006% HG LEU 74 - HB2 GLU- 64 16.06 +/- 0.50 0.022% * 1.8784% (0.99 0.02 0.02) = 0.001% QG2 THR 96 - HB2 GLU- 64 17.41 +/- 0.38 0.013% * 1.2179% (0.64 0.02 0.02) = 0.001% QG1 VAL 40 - HB3 PRO 86 15.33 +/- 0.84 0.033% * 0.1134% (0.06 0.02 0.02) = 0.000% QG2 THR 96 - HB3 PRO 86 15.73 +/- 0.30 0.026% * 0.0916% (0.05 0.02 0.02) = 0.000% HG LEU 74 - HB3 PRO 86 17.90 +/- 1.15 0.013% * 0.1413% (0.07 0.02 0.02) = 0.000% QG2 VAL 65 - HB3 PRO 86 20.12 +/- 0.90 0.006% * 0.0973% (0.05 0.02 0.02) = 0.000% QD1 ILE 68 - HB3 PRO 86 20.90 +/- 0.77 0.005% * 0.1082% (0.06 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 PRO 86 22.96 +/- 1.02 0.003% * 0.1114% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 44 - HB3 PRO 86 20.76 +/- 1.18 0.005% * 0.0582% (0.03 0.02 0.02) = 0.000% QG1 VAL 65 - HB3 PRO 86 21.26 +/- 1.09 0.004% * 0.0635% (0.03 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 PRO 86 26.15 +/- 0.74 0.001% * 0.1104% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 PRO 86 25.99 +/- 1.36 0.001% * 0.0582% (0.03 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 4 structures by 0.09 A, kept. Peak 3579 (0.91, 2.35, 31.84 ppm): 24 chemical-shift based assignments, quality = 0.0499, support = 4.14, residual support = 33.6: QG2 VAL 87 - HB3 PRO 86 4.90 +/- 0.60 49.901% * 58.0839% (0.05 4.27 34.62) = 97.066% kept QG1 VAL 105 - HB2 GLU- 64 5.56 +/- 2.10 42.226% * 1.6267% (0.31 0.02 0.02) = 2.300% QG1 VAL 47 - HB2 GLU- 64 8.05 +/- 0.92 2.184% * 4.0278% (0.76 0.02 0.02) = 0.295% QG2 VAL 105 - HB2 GLU- 64 7.58 +/- 2.07 3.819% * 1.9781% (0.37 0.02 0.02) = 0.253% QD1 LEU 67 - HB2 GLU- 64 10.66 +/- 0.48 0.338% * 4.4023% (0.83 0.02 0.02) = 0.050% HG12 ILE 68 - HB2 GLU- 64 13.08 +/- 0.26 0.095% * 3.4095% (0.64 0.02 0.02) = 0.011% QG2 VAL 80 - HB3 PRO 86 9.51 +/- 0.89 0.640% * 0.3312% (0.06 0.02 0.02) = 0.007% QG2 VAL 40 - HB2 GLU- 64 14.22 +/- 0.44 0.057% * 3.6203% (0.68 0.02 0.02) = 0.007% QG2 VAL 80 - HB2 GLU- 64 16.99 +/- 0.60 0.020% * 4.4023% (0.83 0.02 0.02) = 0.003% QG1 VAL 80 - HB3 PRO 86 10.49 +/- 1.44 0.471% * 0.1352% (0.03 0.02 0.02) = 0.002% QG1 VAL 80 - HB2 GLU- 64 15.82 +/- 1.25 0.033% * 1.7978% (0.34 0.02 0.02) = 0.002% HG3 LYS+ 110 - HB2 GLU- 64 21.05 +/- 3.50 0.012% * 3.8271% (0.72 0.02 0.02) = 0.001% QD1 LEU 17 - HB2 GLU- 64 17.77 +/- 0.44 0.015% * 1.7978% (0.34 0.02 0.02) = 0.001% QG2 VAL 40 - HB3 PRO 86 13.14 +/- 0.84 0.090% * 0.2724% (0.05 0.02 0.02) = 0.001% QD1 LEU 17 - HB3 PRO 86 13.90 +/- 0.73 0.064% * 0.1352% (0.03 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 PRO 86 16.54 +/- 0.63 0.022% * 0.3312% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 GLU- 64 35.31 +/- 7.90 0.001% * 4.7267% (0.89 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 GLU- 64 27.43 +/- 0.62 0.001% * 3.6203% (0.68 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 PRO 86 19.48 +/- 0.96 0.008% * 0.3030% (0.06 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 PRO 86 23.57 +/- 0.75 0.003% * 0.2565% (0.05 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 PRO 86 30.29 +/- 2.06 0.001% * 0.1224% (0.02 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 PRO 86 31.89 +/- 2.15 0.000% * 0.1488% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 PRO 86 47.41 +/- 4.68 0.000% * 0.2879% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 PRO 86 57.25 +/- 9.85 0.000% * 0.3556% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.08 A, kept. Peak 3581 (0.96, 2.06, 32.18 ppm): 21 chemical-shift based assignments, quality = 0.164, support = 2.86, residual support = 50.5: * O QG2 VAL 62 - HB VAL 62 2.12 +/- 0.01 98.707% * 89.0729% (0.16 2.86 50.49) = 99.996% kept QG2 VAL 73 - HB3 GLU- 75 6.36 +/- 0.51 0.159% * 1.3206% (0.35 0.02 0.02) = 0.002% QG2 VAL 62 - HB3 GLU- 75 7.40 +/- 0.39 0.058% * 1.0884% (0.29 0.02 0.02) = 0.001% QG1 VAL 105 - HB3 GLU- 64 6.46 +/- 2.33 0.724% * 0.0373% (0.01 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 GLU- 75 10.03 +/- 0.45 0.009% * 1.9055% (0.50 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 GLU- 64 6.42 +/- 0.33 0.135% * 0.0848% (0.02 0.02 5.22) = 0.000% QG2 VAL 99 - HB VAL 62 10.79 +/- 0.90 0.007% * 1.0909% (0.29 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 62 10.47 +/- 0.67 0.007% * 0.7560% (0.20 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 GLU- 64 8.39 +/- 2.35 0.169% * 0.0296% (0.01 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 GLU- 75 13.53 +/- 0.41 0.001% * 1.3960% (0.37 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 62 13.30 +/- 0.85 0.002% * 0.7992% (0.21 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 62 11.77 +/- 1.85 0.005% * 0.2744% (0.07 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 GLU- 64 10.42 +/- 0.45 0.007% * 0.1484% (0.04 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 62 13.57 +/- 1.84 0.002% * 0.2178% (0.06 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 GLU- 75 14.87 +/- 0.28 0.001% * 0.4280% (0.11 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 GLU- 75 15.57 +/- 1.37 0.001% * 0.4794% (0.13 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 GLU- 64 11.93 +/- 0.64 0.003% * 0.1029% (0.03 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 GLU- 75 17.41 +/- 1.48 0.000% * 0.3805% (0.10 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 62 16.00 +/- 0.93 0.001% * 0.2450% (0.06 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 GLU- 64 14.28 +/- 0.46 0.001% * 0.1088% (0.03 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 GLU- 64 16.85 +/- 0.45 0.000% * 0.0333% (0.01 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.208, support = 3.33, residual support = 33.2: QG1 VAL 40 - HB3 GLU- 75 2.22 +/- 0.14 93.849% * 92.5240% (0.21 3.33 33.19) = 99.966% kept HG3 LYS+ 44 - HB VAL 62 5.12 +/- 1.12 2.118% * 0.6190% (0.23 0.02 0.02) = 0.015% HG3 LYS+ 44 - HB3 GLU- 75 4.98 +/- 0.65 1.021% * 1.0812% (0.41 0.02 0.02) = 0.013% HG3 LYS+ 66 - HB3 GLU- 75 6.89 +/- 0.82 0.134% * 1.0812% (0.41 0.02 0.02) = 0.002% QG2 VAL 65 - HB VAL 62 6.13 +/- 0.77 0.283% * 0.4067% (0.15 0.02 0.49) = 0.001% QG1 VAL 40 - HB VAL 62 6.86 +/- 0.86 0.143% * 0.3178% (0.12 0.02 0.02) = 0.001% HG3 LYS+ 66 - HB VAL 62 7.89 +/- 0.87 0.064% * 0.6190% (0.23 0.02 0.02) = 0.000% QG2 VAL 65 - HB3 GLU- 75 7.80 +/- 0.52 0.055% * 0.7104% (0.27 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 GLU- 64 4.78 +/- 0.57 1.508% * 0.0179% (0.01 0.02 2.84) = 0.000% QG2 ILE 48 - HB VAL 62 7.42 +/- 0.44 0.077% * 0.3454% (0.13 0.02 13.05) = 0.000% QD1 ILE 68 - HB3 GLU- 75 8.44 +/- 0.61 0.038% * 0.6053% (0.23 0.02 0.02) = 0.000% QG2 VAL 65 - HB3 GLU- 64 5.64 +/- 0.28 0.398% * 0.0553% (0.02 0.02 32.98) = 0.000% QG2 ILE 48 - HB3 GLU- 64 6.25 +/- 0.40 0.218% * 0.0470% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 GLU- 64 8.45 +/- 0.68 0.039% * 0.0842% (0.03 0.02 0.02) = 0.000% QD1 ILE 68 - HB VAL 62 11.02 +/- 1.04 0.008% * 0.3466% (0.13 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 GLU- 75 12.36 +/- 0.31 0.003% * 0.6034% (0.23 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 62 10.05 +/- 0.42 0.012% * 0.1315% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 44 - HB3 GLU- 64 9.83 +/- 0.61 0.015% * 0.0842% (0.03 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 GLU- 75 12.76 +/- 0.32 0.003% * 0.2296% (0.09 0.02 0.02) = 0.000% QD1 ILE 68 - HB3 GLU- 64 10.71 +/- 0.60 0.009% * 0.0472% (0.02 0.02 0.02) = 0.000% QG1 VAL 40 - HB3 GLU- 64 10.96 +/- 0.48 0.007% * 0.0432% (0.02 0.02 0.02) = 0.000% Distance limit 5.38 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 = 0.758, support = 5.63, residual support = 124.9: O HG3 PRO 52 - HB3 PRO 52 2.80 +/- 0.00 99.604% * 98.0042% (0.76 5.63 124.92) = 100.000% kept HG3 LYS+ 55 - HB3 PRO 52 7.46 +/- 0.67 0.342% * 0.0582% (0.13 0.02 1.50) = 0.000% HG2 PRO 59 - HB3 PRO 52 11.44 +/- 0.68 0.024% * 0.3568% (0.78 0.02 0.02) = 0.000% HG13 ILE 48 - HB3 PRO 52 13.70 +/- 0.73 0.008% * 0.3772% (0.82 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB3 PRO 52 12.20 +/- 0.60 0.015% * 0.0582% (0.13 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 PRO 52 16.64 +/- 0.57 0.002% * 0.3272% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB3 PRO 52 18.14 +/- 0.73 0.001% * 0.3568% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB3 PRO 52 16.90 +/- 0.65 0.002% * 0.1287% (0.28 0.02 0.02) = 0.000% QB ALA 70 - HB3 PRO 52 18.42 +/- 0.58 0.001% * 0.1164% (0.25 0.02 0.02) = 0.000% HG LEU 90 - HB3 PRO 52 22.41 +/- 2.03 0.000% * 0.1416% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 PRO 52 31.23 +/- 5.22 0.000% * 0.0746% (0.16 0.02 0.02) = 0.000% Distance limit 4.52 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 = 4.15, residual support = 124.9: O HA PRO 52 - HB3 PRO 52 2.73 +/- 0.00 97.349% * 92.3931% (0.41 4.15 124.92) = 99.987% kept HA ILE 29 - HB3 PRO 52 5.18 +/- 0.50 2.488% * 0.4456% (0.41 0.02 25.71) = 0.012% HA GLU- 56 - HB3 PRO 52 8.44 +/- 1.15 0.157% * 0.2545% (0.23 0.02 0.02) = 0.000% HA VAL 94 - HB3 PRO 52 17.41 +/- 0.90 0.002% * 0.4816% (0.44 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 PRO 52 18.16 +/- 0.98 0.001% * 0.4456% (0.41 0.02 0.02) = 0.000% HA LEU 90 - HB3 PRO 52 21.72 +/- 1.26 0.000% * 0.7330% (0.67 0.02 0.02) = 0.000% HA ASP- 36 - HB3 PRO 52 22.74 +/- 0.46 0.000% * 0.8659% (0.79 0.02 0.02) = 0.000% HA THR 106 - HB3 PRO 52 24.26 +/- 2.75 0.000% * 0.9073% (0.83 0.02 0.02) = 0.000% HA SER 85 - HB3 PRO 52 21.51 +/- 1.11 0.000% * 0.4456% (0.41 0.02 0.02) = 0.000% HA GLU- 64 - HB3 PRO 52 18.51 +/- 0.42 0.001% * 0.1603% (0.15 0.02 0.02) = 0.000% HA ALA 93 - HB3 PRO 52 21.12 +/- 0.91 0.000% * 0.2825% (0.26 0.02 0.02) = 0.000% HA GLU- 75 - HB3 PRO 52 22.57 +/- 0.48 0.000% * 0.1412% (0.13 0.02 0.02) = 0.000% HA VAL 122 - HB3 PRO 52 46.60 +/-11.88 0.000% * 0.6647% (0.61 0.02 0.02) = 0.000% HA CYS 121 - HB3 PRO 52 44.89 +/-10.54 0.000% * 0.9133% (0.84 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 PRO 52 45.01 +/-10.24 0.000% * 0.8659% (0.79 0.02 0.02) = 0.000% Distance limit 4.82 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 = 4.67, residual support = 49.8: * O HD2 PRO 104 - HB3 PRO 104 4.01 +/- 0.11 99.971% * 98.5740% (0.27 4.67 49.75) = 100.000% kept HD2 PRO 112 - HB3 PRO 104 20.63 +/- 3.30 0.011% * 0.8600% (0.55 0.02 0.02) = 0.000% T HD2 PRO 104 - HB3 GLU- 75 18.22 +/- 1.80 0.014% * 0.0923% (0.06 0.02 0.02) = 0.000% HD2 PRO 31 - HB3 PRO 104 29.18 +/- 1.51 0.001% * 0.2344% (0.15 0.02 0.02) = 0.000% T HD2 PRO 31 - HB3 GLU- 75 22.81 +/- 0.47 0.003% * 0.0512% (0.03 0.02 0.02) = 0.000% T HD2 PRO 112 - HB3 GLU- 75 33.42 +/- 4.76 0.000% * 0.1880% (0.12 0.02 0.02) = 0.000% Distance limit 5.43 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 = 4.07, residual support = 49.8: * O HD3 PRO 104 - HB2 PRO 104 4.11 +/- 0.06 98.760% * 99.4787% (0.50 4.07 49.75) = 99.999% kept HD3 PRO 104 - HB2 PRO 59 11.32 +/- 1.43 0.375% * 0.1186% (0.12 0.02 0.02) = 0.000% HA LEU 43 - HB3 ARG+ 84 10.02 +/- 1.03 0.547% * 0.0345% (0.04 0.02 0.02) = 0.000% HA LEU 43 - HB2 PRO 59 10.78 +/- 0.43 0.314% * 0.0582% (0.06 0.02 0.02) = 0.000% HA LEU 43 - HB2 PRO 104 22.65 +/- 0.85 0.004% * 0.2399% (0.25 0.02 0.02) = 0.000% HD3 PRO 104 - HB3 ARG+ 84 28.98 +/- 1.27 0.001% * 0.0702% (0.07 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 3600 (7.34, 7.37, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3601 (7.34, 7.31, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3602 (2.58, 2.58, 32.91 ppm): 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 = 15.1: O HB2 PRO 35 - HB3 PRO 35 1.75 +/- 0.00 99.993% * 94.7729% (0.83 3.00 15.13) = 100.000% kept HB2 PRO 86 - HB3 PRO 35 9.04 +/- 0.93 0.006% * 0.1590% (0.21 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 35 16.68 +/- 0.22 0.000% * 0.5530% (0.72 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 PRO 35 17.82 +/- 2.49 0.000% * 0.2174% (0.28 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 35 19.24 +/- 0.52 0.000% * 0.4124% (0.54 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 35 22.96 +/- 2.91 0.000% * 0.6360% (0.83 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 35 22.92 +/- 0.67 0.000% * 0.3866% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 35 24.98 +/- 0.60 0.000% * 0.5325% (0.70 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 PRO 35 28.48 +/- 2.01 0.000% * 0.2621% (0.34 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 35 34.61 +/- 1.92 0.000% * 0.3354% (0.44 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 35 39.68 +/- 4.15 0.000% * 0.6152% (0.81 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 PRO 35 48.84 +/- 7.79 0.000% * 0.6375% (0.83 0.02 0.02) = 0.000% T HG2 PRO 112 - HB3 PRO 35 43.01 +/- 5.39 0.000% * 0.2627% (0.34 0.02 0.02) = 0.000% HB2 PRO 116 - HB3 PRO 35 49.94 +/- 8.53 0.000% * 0.2174% (0.28 0.02 0.02) = 0.000% Distance limit 3.75 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) 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 = 0.224, support = 3.28, residual support = 22.6: O HB2 PRO 86 - HB3 PRO 86 1.75 +/- 0.00 45.595% * 77.0809% (0.22 3.30 22.73) = 99.539% kept * O HB2 PRO 116 - HB3 PRO 116 1.75 +/- 0.00 45.595% * 0.2282% (0.11 0.02 7.68) = 0.295% O HG3 PRO 116 - HB3 PRO 116 2.31 +/- 0.00 8.770% * 0.6691% (0.32 0.02 7.68) = 0.166% HG2 PRO 112 - HB3 PRO 116 13.09 +/- 2.74 0.037% * 0.2757% (0.13 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 PRO 86 10.14 +/- 1.16 0.002% * 1.8588% (0.89 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 86 19.30 +/- 1.14 0.000% * 1.6268% (0.78 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 PRO 86 19.01 +/- 3.40 0.000% * 0.6397% (0.31 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 86 22.00 +/- 3.24 0.000% * 1.8713% (0.90 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 116 20.11 +/- 3.24 0.000% * 0.6457% (0.31 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 86 21.78 +/- 1.05 0.000% * 1.2132% (0.58 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 86 23.70 +/- 0.96 0.000% * 1.1375% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 29.33 +/- 1.43 0.000% * 1.5665% (0.75 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 116 43.34 +/-10.67 0.000% * 0.4058% (0.19 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 116 31.72 +/- 6.39 0.000% * 0.3520% (0.17 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 PRO 116 30.62 +/- 7.81 0.000% * 0.2751% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 116 32.36 +/- 6.92 0.000% * 0.5589% (0.27 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 116 42.86 +/- 9.72 0.000% * 0.4328% (0.21 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 PRO 86 32.85 +/- 1.63 0.000% * 0.7710% (0.37 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 86 38.53 +/- 1.78 0.000% * 0.9867% (0.47 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 86 45.18 +/- 4.23 0.000% * 1.8099% (0.87 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 116 43.76 +/- 8.30 0.000% * 0.5804% (0.28 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 116 49.24 +/-10.30 0.000% * 0.6676% (0.32 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 PRO 86 54.42 +/- 8.50 0.000% * 1.8754% (0.90 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 PRO 116 49.23 +/- 8.16 0.000% * 0.6632% (0.32 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 86 48.65 +/- 5.52 0.000% * 0.7727% (0.37 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 PRO 116 43.59 +/- 8.82 0.000% * 0.2282% (0.11 0.02 0.02) = 0.000% HB2 PRO 116 - HB3 PRO 86 55.55 +/- 9.21 0.000% * 0.6397% (0.31 0.02 0.02) = 0.000% HB2 PRO 86 - HB3 PRO 116 54.75 +/- 9.31 0.000% * 0.1668% (0.08 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.11 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 = 5.3, residual support = 28.3: * HN THR 79 - HB2 LYS+ 78 4.40 +/- 0.16 99.992% * 99.6434% (0.67 5.30 28.33) = 100.000% kept HN GLY 30 - HB2 LYS+ 78 21.26 +/- 0.53 0.008% * 0.3566% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.74, residual support = 48.7: * O HN LYS+ 78 - HB2 LYS+ 78 2.20 +/- 0.32 99.999% * 99.1605% (0.63 5.74 48.70) = 100.000% kept HN VAL 65 - HB2 LYS+ 78 16.83 +/- 0.97 0.001% * 0.0960% (0.18 0.02 0.02) = 0.000% HD21 ASN 15 - HB2 LYS+ 78 25.76 +/- 2.70 0.000% * 0.3774% (0.69 0.02 0.02) = 0.000% HN ASP- 25 - HB2 LYS+ 78 22.94 +/- 0.97 0.000% * 0.2026% (0.37 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 LYS+ 78 27.29 +/- 2.60 0.000% * 0.0674% (0.12 0.02 0.02) = 0.000% HD22 ASN 119 - HB2 LYS+ 78 54.95 +/-12.21 0.000% * 0.0960% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.75, residual support = 1.5: * QE TYR 83 - HB2 LYS+ 78 3.55 +/- 0.30 100.000% *100.0000% (0.20 0.75 1.50) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3612 (4.56, 2.40, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.514, support = 4.15, residual support = 48.7: * O HA LYS+ 78 - HB2 LYS+ 78 2.88 +/- 0.16 99.821% * 99.1296% (0.51 4.15 48.70) = 100.000% kept HA LYS+ 72 - HB2 LYS+ 78 8.74 +/- 1.17 0.178% * 0.1641% (0.18 0.02 0.02) = 0.000% HA LEU 17 - HB2 LYS+ 78 19.67 +/- 0.32 0.001% * 0.5031% (0.54 0.02 0.02) = 0.000% HA ALA 103 - HB2 LYS+ 78 22.87 +/- 1.40 0.000% * 0.2032% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3613 (2.40, 2.40, 34.10 ppm): 1 diagonal assignment: * HB2 LYS+ 78 - HB2 LYS+ 78 (0.46) kept Peak 3614 (7.36, 2.24, 33.78 ppm): 16 chemical-shift based assignments, quality = 0.652, support = 1.87, residual support = 32.6: * O HE22 GLN 102 - HG3 GLN 102 2.61 +/- 0.54 99.650% * 95.4451% (0.65 1.87 32.59) = 99.999% kept QE PHE 34 - HG3 GLN 16 10.31 +/- 1.00 0.052% * 0.3422% (0.22 0.02 0.02) = 0.000% QE PHE 34 - HG3 MET 97 8.81 +/- 0.88 0.154% * 0.0575% (0.04 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 GLN 102 11.04 +/- 0.79 0.027% * 0.2467% (0.16 0.02 0.02) = 0.000% HZ PHE 34 - HG3 GLN 16 12.12 +/- 1.04 0.017% * 0.3422% (0.22 0.02 0.02) = 0.000% HZ PHE 34 - HG3 MET 97 10.12 +/- 0.97 0.065% * 0.0575% (0.04 0.02 0.02) = 0.000% HE22 GLN 102 - HG3 MET 97 13.62 +/- 1.05 0.013% * 0.2385% (0.15 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 MET 97 12.62 +/- 0.75 0.016% * 0.0575% (0.04 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 GLN 16 16.56 +/- 1.61 0.002% * 0.3422% (0.22 0.02 0.02) = 0.000% HE22 GLN 102 - HG3 GLN 16 22.43 +/- 1.30 0.000% * 1.4189% (0.90 0.02 0.02) = 0.000% QE PHE 34 - HG3 GLN 102 18.50 +/- 1.37 0.001% * 0.2467% (0.16 0.02 0.02) = 0.000% HZ PHE 34 - HG3 GLN 102 20.23 +/- 1.46 0.001% * 0.2467% (0.16 0.02 0.02) = 0.000% HE22 GLN 102 - HG3 MET 126 57.63 +/-15.66 0.000% * 0.5560% (0.35 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 MET 126 56.53 +/-13.83 0.000% * 0.1341% (0.09 0.02 0.02) = 0.000% QE PHE 34 - HG3 MET 126 55.46 +/-13.07 0.000% * 0.1341% (0.09 0.02 0.02) = 0.000% HZ PHE 34 - HG3 MET 126 61.66 +/-14.38 0.000% * 0.1341% (0.09 0.02 0.02) = 0.000% Distance limit 5.20 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 = 0.0504, support = 0.013, residual support = 0.013: QE PHE 34 - HG2 GLN 16 11.03 +/- 0.80 66.725% * 13.9932% (0.08 0.02 0.02) = 64.880% kept HZ PHE 34 - HG2 GLN 16 12.86 +/- 0.89 26.661% * 13.9932% (0.08 0.02 0.02) = 25.924% HZ2 TRP 51 - HG2 GLN 16 17.00 +/- 1.48 5.710% * 13.9932% (0.08 0.02 0.02) = 5.552% HE22 GLN 102 - HG2 GLN 16 22.92 +/- 1.23 0.904% * 58.0204% (0.32 0.02 0.02) = 3.644% Distance limit 5.50 A violated in 20 structures by 5.53 A, eliminated. Peak unassigned. Peak 3617 (8.19, 2.11, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.254, support = 4.17, residual support = 76.0: HN GLN 16 - HG2 GLN 16 3.31 +/- 0.63 95.158% * 98.8955% (0.25 4.17 75.97) = 99.993% kept HN ALA 11 - HG2 GLN 16 6.46 +/- 1.63 4.766% * 0.1293% (0.07 0.02 0.02) = 0.007% HN ALA 33 - HG2 GLN 16 12.42 +/- 1.01 0.071% * 0.5669% (0.30 0.02 0.02) = 0.000% HN GLU- 45 - HG2 GLN 16 20.76 +/- 0.97 0.003% * 0.1630% (0.09 0.02 0.02) = 0.000% HN SER 41 - HG2 GLN 16 22.03 +/- 0.85 0.002% * 0.2453% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.11, support = 0.0169, residual support = 0.0169: HN PHE 21 - HG2 GLN 16 8.09 +/- 1.18 78.354% * 23.4257% (0.13 0.02 0.02) = 84.268% kept HN THR 96 - HG2 GLN 16 11.52 +/- 0.68 10.950% * 17.3542% (0.10 0.02 0.02) = 8.724% HN ARG+ 22 - HG2 GLN 16 11.27 +/- 1.29 10.569% * 13.8962% (0.08 0.02 0.02) = 6.742% HN GLN 102 - HG2 GLN 16 23.77 +/- 1.30 0.128% * 45.3239% (0.25 0.02 0.02) = 0.266% Distance limit 5.50 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 3619 (9.07, 1.85, 34.49 ppm): 6 chemical-shift based assignments, quality = 0.955, support = 2.7, residual support = 26.5: * O HN LYS+ 66 - HB2 LYS+ 66 2.43 +/- 0.13 99.971% * 97.7961% (0.95 2.70 26.54) = 100.000% kept HN LYS+ 66 - HB3 LYS+ 60 10.61 +/- 1.42 0.024% * 0.6372% (0.84 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 LYS+ 72 13.29 +/- 0.18 0.004% * 0.1176% (0.16 0.02 0.02) = 0.000% HN GLU- 54 - HB3 LYS+ 60 17.92 +/- 0.98 0.001% * 0.6245% (0.82 0.02 0.02) = 0.000% HN GLU- 54 - HB2 LYS+ 66 18.30 +/- 0.66 0.001% * 0.7092% (0.94 0.02 0.02) = 0.000% HN GLU- 54 - HB3 LYS+ 72 24.63 +/- 0.55 0.000% * 0.1153% (0.15 0.02 0.02) = 0.000% Distance limit 5.33 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 22.78 +/- 1.59 100.000% *100.0000% (0.33 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 17.28 A, eliminated. Peak unassigned. Peak 3621 (6.66, 2.24, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.344, support = 1.87, residual support = 32.6: * O HE21 GLN 102 - HG3 GLN 102 3.50 +/- 0.44 99.962% * 97.7335% (0.34 1.87 32.59) = 100.000% kept HE21 GLN 102 - HG3 MET 97 13.89 +/- 0.94 0.035% * 0.2442% (0.08 0.02 0.02) = 0.000% HE21 GLN 102 - HG3 GLN 16 22.32 +/- 1.65 0.002% * 1.4530% (0.48 0.02 0.02) = 0.000% HE21 GLN 102 - HG3 MET 126 57.91 +/-15.74 0.001% * 0.5693% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3622 (-0.03, 1.85, 33.99 ppm): 2 chemical-shift based assignments, quality = 0.84, support = 0.694, residual support = 1.39: * T QD1 LEU 74 - HB3 LYS+ 72 3.92 +/- 0.12 99.828% * 96.7775% (0.84 0.69 1.39) = 99.994% kept T QD1 LEU 74 - HB VAL 94 11.39 +/- 0.33 0.172% * 3.2225% (0.97 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3623 (0.02, 2.20, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 0.75, residual support = 2.24: * QG2 ILE 19 - HG3 MET 97 4.22 +/- 0.38 98.145% * 91.1536% (0.62 0.75 2.24) = 99.949% kept QG2 ILE 19 - HB VAL 99 8.45 +/- 0.37 1.761% * 2.5331% (0.65 0.02 0.02) = 0.050% QG2 ILE 19 - HG2 GLN 102 15.60 +/- 0.98 0.045% * 1.0540% (0.27 0.02 0.02) = 0.001% T QG2 ILE 19 - HG3 GLN 102 15.50 +/- 1.03 0.047% * 0.9348% (0.24 0.02 0.02) = 0.000% QG2 ILE 19 - HG2 MET 126 53.68 +/-14.01 0.001% * 2.4138% (0.62 0.02 0.02) = 0.000% QG2 ILE 19 - HG3 MET 126 53.63 +/-13.83 0.001% * 1.9106% (0.49 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 3625 (7.53, 1.67, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 4.05, residual support = 29.6: HN ASP- 82 - HB3 LYS+ 81 3.92 +/- 0.23 100.000% *100.0000% (0.89 4.05 29.55) = 100.000% kept Distance limit 5.50 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 = 5.17, residual support = 76.0: * O HN LYS+ 81 - HB3 LYS+ 81 2.35 +/- 0.22 99.997% * 97.6040% (0.68 5.17 76.04) = 100.000% kept HN LEU 67 - HB3 LYS+ 81 15.84 +/- 0.57 0.001% * 0.3774% (0.68 0.02 0.02) = 0.000% HN ASN 89 - HB3 LYS+ 81 15.83 +/- 0.81 0.001% * 0.0977% (0.18 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 81 18.70 +/- 0.49 0.000% * 0.2404% (0.43 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LYS+ 81 23.85 +/- 1.56 0.000% * 0.4284% (0.77 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 81 25.84 +/- 1.14 0.000% * 0.3195% (0.58 0.02 0.02) = 0.000% HN THR 106 - HB3 LYS+ 81 32.74 +/- 1.67 0.000% * 0.4766% (0.86 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LYS+ 81 47.81 +/- 6.98 0.000% * 0.4559% (0.82 0.02 0.02) = 0.000% Distance limit 4.65 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 = 76.0: * O T HA LYS+ 81 - HB3 LYS+ 81 2.56 +/- 0.14 99.993% * 99.1986% (0.43 4.15 76.04) = 100.000% kept T HB3 SER 69 - HB3 LYS+ 81 12.70 +/- 0.45 0.007% * 0.2450% (0.22 0.02 0.02) = 0.000% HB2 TRP 51 - HB3 LYS+ 81 22.05 +/- 0.56 0.000% * 0.5564% (0.50 0.02 0.02) = 0.000% Distance limit 5.28 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 = 2.72, residual support = 8.15: * HN ALA 37 - HB3 PRO 35 4.09 +/- 0.07 99.559% * 98.1771% (0.81 2.72 8.15) = 99.999% kept HN VAL 87 - HB3 PRO 35 11.22 +/- 0.68 0.248% * 0.1311% (0.15 0.02 0.02) = 0.000% HN ALA 42 - HB3 PRO 35 12.28 +/- 0.26 0.138% * 0.1013% (0.11 0.02 0.02) = 0.000% HN THR 46 - HB3 PRO 35 14.25 +/- 0.35 0.056% * 0.1482% (0.17 0.02 0.02) = 0.000% HN SER 124 - HB3 PRO 35 61.23 +/-13.59 0.000% * 0.7339% (0.82 0.02 0.02) = 0.000% HN VAL 125 - HB3 PRO 35 63.74 +/-14.46 0.000% * 0.7083% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 3.8, residual support = 33.9: * O HN LYS+ 20 - HB3 LYS+ 20 3.03 +/- 0.21 99.916% * 99.3312% (0.95 3.80 33.93) = 100.000% kept HN SER 85 - HB3 LYS+ 20 10.63 +/- 0.53 0.057% * 0.1073% (0.20 0.02 0.02) = 0.000% HN VAL 80 - HB3 LYS+ 20 13.28 +/- 0.48 0.015% * 0.2035% (0.37 0.02 0.02) = 0.000% HN VAL 73 - HB3 LYS+ 20 14.96 +/- 0.38 0.008% * 0.1352% (0.25 0.02 0.02) = 0.000% HN THR 39 - HB3 LYS+ 20 16.21 +/- 0.37 0.005% * 0.2229% (0.41 0.02 0.02) = 0.000% Distance limit 5.20 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 = 0.574, support = 0.0136, residual support = 4.13: HA MET 97 - HB3 LYS+ 20 5.57 +/- 0.24 61.401% * 32.1373% (0.84 0.02 6.06) = 68.240% kept HA HIS+ 98 - HB3 LYS+ 20 6.38 +/- 0.36 27.593% * 28.3138% (0.74 0.02 0.02) = 27.018% HA SER 69 - HB3 LYS+ 20 7.57 +/- 0.38 9.857% * 12.6377% (0.33 0.02 0.02) = 4.308% HA ALA 33 - HB3 LYS+ 20 11.07 +/- 0.17 1.035% * 10.3010% (0.27 0.02 0.02) = 0.369% HA ILE 101 - HB3 LYS+ 20 15.89 +/- 0.26 0.115% * 16.6102% (0.43 0.02 0.02) = 0.066% Reference assignment not found: HA PRO 31 - HB3 LYS+ 20 Distance limit 5.50 A violated in 8 structures by 0.13 A, eliminated. Peak unassigned. Peak 3636 (3.48, 1.37, 36.77 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA1 GLY 71 - HB3 LYS+ 20 12.05 +/- 0.45 19.334% * 30.2118% (0.81 0.02 0.02) = 30.997% HA VAL 80 - HB3 LYS+ 20 10.93 +/- 0.45 34.426% * 13.5750% (0.36 0.02 0.02) = 24.800% HA1 GLY 30 - HB3 LYS+ 20 11.85 +/- 0.37 21.276% * 19.0299% (0.51 0.02 0.02) = 21.486% * T HD3 PRO 31 - HB3 LYS+ 20 13.53 +/- 0.36 9.599% * 24.8455% (0.67 0.02 0.02) = 12.657% HA VAL 40 - HB3 LYS+ 20 12.48 +/- 0.34 15.365% * 12.3379% (0.33 0.02 0.02) = 10.060% Reference assignment eliminated. Peak unassigned. Peak 3637 (1.95, 1.37, 36.77 ppm): 14 chemical-shift based assignments, quality = 0.153, support = 0.0127, residual support = 0.0127: HB ILE 29 - HB3 LYS+ 20 7.05 +/- 0.30 81.509% * 2.7376% (0.24 0.02 0.02) = 63.475% kept HB2 GLU- 10 - HB3 LYS+ 20 10.47 +/- 1.95 13.641% * 6.2157% (0.55 0.02 0.02) = 24.119% * HG3 PRO 31 - HB3 LYS+ 20 13.69 +/- 0.37 1.525% * 10.8817% (0.96 0.02 0.02) = 4.721% T HB3 LYS+ 55 - HB3 LYS+ 20 15.81 +/- 1.40 0.719% * 10.7615% (0.95 0.02 0.02) = 2.201% HB VAL 13 - HB3 LYS+ 20 16.20 +/- 1.97 0.733% * 9.8462% (0.87 0.02 0.02) = 2.052% T HB2 GLU- 75 - HB3 LYS+ 20 16.61 +/- 0.39 0.512% * 9.5234% (0.84 0.02 0.02) = 1.386% HB VAL 73 - HB3 LYS+ 20 15.56 +/- 0.64 0.781% * 4.1205% (0.36 0.02 0.02) = 0.915% T HB2 PRO 35 - HB3 LYS+ 20 18.21 +/- 0.28 0.291% * 10.5954% (0.94 0.02 0.02) = 0.876% HB3 GLU- 56 - HB3 LYS+ 20 19.11 +/- 0.98 0.222% * 2.4443% (0.22 0.02 0.02) = 0.155% HG3 PRO 104 - HB3 LYS+ 20 25.67 +/- 1.46 0.039% * 3.3886% (0.30 0.02 0.02) = 0.037% HB3 GLU- 109 - HB3 LYS+ 20 33.32 +/- 3.89 0.014% * 8.7912% (0.78 0.02 0.02) = 0.036% HG3 PRO 116 - HB3 LYS+ 20 43.53 +/- 8.82 0.004% * 10.1348% (0.89 0.02 0.02) = 0.012% HG2 PRO 112 - HB3 LYS+ 20 37.59 +/- 5.85 0.007% * 4.3436% (0.38 0.02 0.02) = 0.008% T HB2 PRO 116 - HB3 LYS+ 20 44.80 +/- 9.57 0.004% * 6.2157% (0.55 0.02 0.02) = 0.007% Reference assignment eliminated. Distance limit 5.50 A violated in 20 structures by 1.55 A, eliminated. Peak unassigned. Peak 3639 (1.14, 1.89, 37.09 ppm): 5 chemical-shift based assignments, quality = 0.771, support = 4.96, residual support = 24.3: * QB ALA 33 - HG2 GLU- 18 2.16 +/- 0.21 99.928% * 98.7081% (0.77 4.96 24.35) = 100.000% kept HG3 LYS+ 32 - HG2 GLU- 18 7.58 +/- 0.37 0.072% * 0.4799% (0.93 0.02 2.86) = 0.000% QG2 THR 61 - HG2 GLU- 18 21.32 +/- 0.37 0.000% * 0.2420% (0.47 0.02 0.02) = 0.000% HG3 PRO 59 - HG2 GLU- 18 19.59 +/- 0.55 0.000% * 0.1240% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 GLU- 18 41.00 +/- 4.44 0.000% * 0.4460% (0.86 0.02 0.02) = 0.000% Distance limit 4.99 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 = 0.431, support = 3.72, residual support = 36.7: QD2 LEU 17 - HG2 GLU- 18 4.42 +/- 0.44 79.289% * 94.0293% (0.43 3.72 36.81) = 99.804% kept * QG1 VAL 94 - HG2 GLU- 18 6.55 +/- 0.90 11.901% * 0.7741% (0.66 0.02 0.02) = 0.123% QG2 VAL 13 - HG2 GLU- 18 10.74 +/- 2.50 2.284% * 1.0106% (0.86 0.02 0.02) = 0.031% QD2 LEU 90 - HG2 GLU- 18 8.97 +/- 1.73 3.088% * 0.3844% (0.33 0.02 0.02) = 0.016% T QG1 VAL 13 - HG2 GLU- 18 11.85 +/- 2.62 0.863% * 1.0402% (0.89 0.02 0.02) = 0.012% T QD1 ILE 29 - HG2 GLU- 18 9.95 +/- 0.35 0.611% * 1.0402% (0.89 0.02 0.02) = 0.009% QD1 LEU 90 - HG2 GLU- 18 9.88 +/- 1.60 1.650% * 0.2230% (0.19 0.02 0.02) = 0.005% QD2 LEU 67 - HG2 GLU- 18 11.23 +/- 0.34 0.302% * 0.1739% (0.15 0.02 0.02) = 0.001% QG2 ILE 100 - HG2 GLU- 18 19.38 +/- 0.43 0.011% * 0.1974% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG2 GLU- 18 49.56 +/- 9.18 0.000% * 1.1269% (0.96 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3641 (0.68, 1.89, 37.09 ppm): 9 chemical-shift based assignments, quality = 0.769, support = 3.95, residual support = 39.2: QD1 ILE 19 - HG2 GLU- 18 4.21 +/- 0.54 69.764% * 96.4955% (0.77 3.96 39.33) = 99.758% kept HG12 ILE 19 - HG2 GLU- 18 5.51 +/- 0.94 25.693% * 0.5461% (0.86 0.02 39.33) = 0.208% * QG2 VAL 94 - HG2 GLU- 18 6.75 +/- 0.51 4.313% * 0.5282% (0.84 0.02 0.02) = 0.034% QG2 THR 96 - HG2 GLU- 18 11.44 +/- 0.52 0.169% * 0.1205% (0.19 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 GLU- 18 17.19 +/- 0.45 0.014% * 0.6061% (0.96 0.02 0.02) = 0.000% QG2 ILE 68 - HG2 GLU- 18 16.90 +/- 0.38 0.016% * 0.5282% (0.84 0.02 0.02) = 0.000% QG1 VAL 62 - HG2 GLU- 18 18.76 +/- 0.92 0.009% * 0.5621% (0.89 0.02 0.02) = 0.000% QG1 VAL 65 - HG2 GLU- 18 16.42 +/- 0.45 0.018% * 0.2077% (0.33 0.02 0.02) = 0.000% QG2 ILE 101 - HG2 GLU- 18 20.56 +/- 0.39 0.005% * 0.4054% (0.64 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3642 (0.39, 2.13, 36.88 ppm): 2 chemical-shift based assignments, quality = 0.974, support = 1.45, residual support = 21.5: QD1 ILE 48 - HG2 GLU- 45 4.05 +/- 0.47 94.833% * 98.6430% (0.97 1.45 21.56) = 99.925% kept * HG12 ILE 48 - HG2 GLU- 45 6.78 +/- 0.75 5.167% * 1.3570% (0.97 0.02 21.56) = 0.075% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3643 (4.23, 2.13, 36.90 ppm): 14 chemical-shift based assignments, quality = 0.961, support = 2.25, residual support = 15.7: * HA ALA 42 - HG2 GLU- 45 3.40 +/- 0.92 99.270% * 93.3599% (0.96 2.25 15.68) = 99.996% kept HA SER 49 - HG2 GLU- 45 10.15 +/- 0.58 0.234% * 0.8524% (0.99 0.02 0.02) = 0.002% T HB3 SER 49 - HG2 GLU- 45 9.69 +/- 1.02 0.292% * 0.4186% (0.48 0.02 0.02) = 0.001% HA PRO 59 - HG2 GLU- 45 11.66 +/- 0.66 0.141% * 0.4869% (0.56 0.02 0.02) = 0.001% HA ASN 76 - HG2 GLU- 45 14.09 +/- 0.53 0.042% * 0.2391% (0.28 0.02 0.02) = 0.000% HA GLU- 54 - HG2 GLU- 45 21.13 +/- 0.80 0.003% * 0.7184% (0.83 0.02 0.02) = 0.000% HA ASP- 82 - HG2 GLU- 45 18.24 +/- 0.78 0.007% * 0.2654% (0.31 0.02 0.02) = 0.000% T HA GLU- 10 - HG2 GLU- 45 21.66 +/- 1.35 0.002% * 0.7184% (0.83 0.02 0.02) = 0.000% T HA LYS+ 108 - HG2 GLU- 45 25.04 +/- 3.16 0.002% * 0.7184% (0.83 0.02 0.02) = 0.000% HA GLU- 109 - HG2 GLU- 45 25.65 +/- 3.45 0.002% * 0.8430% (0.98 0.02 0.02) = 0.000% T HA GLU- 107 - HG2 GLU- 45 23.64 +/- 2.74 0.003% * 0.2144% (0.25 0.02 0.02) = 0.000% HA GLU- 12 - HG2 GLU- 45 27.24 +/- 1.63 0.001% * 0.6573% (0.76 0.02 0.02) = 0.000% HA ALA 11 - HG2 GLU- 45 24.64 +/- 1.55 0.001% * 0.2934% (0.34 0.02 0.02) = 0.000% HA ASN 119 - HG2 GLU- 45 43.87 +/- 9.29 0.000% * 0.2144% (0.25 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 3644 (4.23, 2.46, 36.90 ppm): 14 chemical-shift based assignments, quality = 0.961, support = 2.25, residual support = 15.7: * T HA ALA 42 - HG3 GLU- 45 3.02 +/- 0.66 99.735% * 93.3608% (0.96 2.25 15.68) = 99.998% kept HA SER 49 - HG3 GLU- 45 10.77 +/- 0.60 0.086% * 0.8523% (0.99 0.02 0.02) = 0.001% HB3 SER 49 - HG3 GLU- 45 10.04 +/- 0.93 0.123% * 0.4186% (0.48 0.02 0.02) = 0.001% HA PRO 59 - HG3 GLU- 45 12.80 +/- 0.44 0.033% * 0.4868% (0.56 0.02 0.02) = 0.000% T HA ASN 76 - HG3 GLU- 45 14.45 +/- 0.47 0.015% * 0.2391% (0.28 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 45 18.45 +/- 0.45 0.003% * 0.2654% (0.31 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 45 22.30 +/- 0.70 0.001% * 0.7183% (0.83 0.02 0.02) = 0.000% T HA GLU- 10 - HG3 GLU- 45 22.45 +/- 0.87 0.001% * 0.7183% (0.83 0.02 0.02) = 0.000% T HA GLU- 109 - HG3 GLU- 45 26.31 +/- 3.59 0.001% * 0.8429% (0.98 0.02 0.02) = 0.000% T HA LYS+ 108 - HG3 GLU- 45 25.78 +/- 3.16 0.001% * 0.7183% (0.83 0.02 0.02) = 0.000% T HA GLU- 107 - HG3 GLU- 45 24.44 +/- 2.86 0.001% * 0.2144% (0.25 0.02 0.02) = 0.000% HA GLU- 12 - HG3 GLU- 45 28.05 +/- 1.18 0.000% * 0.6572% (0.76 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 45 25.44 +/- 1.14 0.000% * 0.2933% (0.34 0.02 0.02) = 0.000% T HA ASN 119 - HG3 GLU- 45 44.14 +/- 9.30 0.000% * 0.2144% (0.25 0.02 0.02) = 0.000% Distance limit 5.36 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 = 104.8: * O HA GLU- 45 - HG3 GLU- 45 3.84 +/- 0.33 99.901% * 96.9932% (0.98 4.31 104.83) = 100.000% kept HD3 PRO 35 - HG3 GLU- 45 13.55 +/- 0.86 0.072% * 0.4115% (0.89 0.02 0.02) = 0.000% HB3 SER 77 - HG3 GLU- 45 17.10 +/- 0.40 0.014% * 0.3674% (0.80 0.02 0.02) = 0.000% HB3 SER 27 - HG3 GLU- 45 20.41 +/- 1.46 0.005% * 0.4428% (0.96 0.02 0.02) = 0.000% HB2 SER 85 - HG3 GLU- 45 22.19 +/- 1.00 0.003% * 0.3506% (0.76 0.02 0.02) = 0.000% HD2 PRO 86 - HG3 GLU- 45 22.64 +/- 0.89 0.003% * 0.3506% (0.76 0.02 0.02) = 0.000% HB3 SER 88 - HG3 GLU- 45 26.56 +/- 1.87 0.001% * 0.3332% (0.72 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 45 35.20 +/- 5.61 0.000% * 0.3674% (0.80 0.02 0.02) = 0.000% HD2 PRO 116 - HG3 GLU- 45 37.37 +/- 6.41 0.000% * 0.3832% (0.83 0.02 0.02) = 0.000% Distance limit 5.19 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 = 3.37, residual support = 28.2: * QG2 VAL 62 - HG3 GLU- 45 3.09 +/- 0.30 99.873% * 96.6957% (0.45 3.37 28.17) = 99.999% kept QG2 VAL 99 - HG3 GLU- 45 11.78 +/- 0.54 0.039% * 1.2099% (0.94 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 GLU- 45 11.71 +/- 0.60 0.045% * 0.7758% (0.60 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 GLU- 45 13.53 +/- 0.44 0.016% * 0.7241% (0.56 0.02 0.02) = 0.000% QG1 VAL 105 - HG3 GLU- 45 14.91 +/- 2.18 0.012% * 0.2240% (0.17 0.02 0.02) = 0.000% QD1 LEU 17 - HG3 GLU- 45 14.94 +/- 0.54 0.010% * 0.1973% (0.15 0.02 0.02) = 0.000% QG2 VAL 105 - HG3 GLU- 45 16.51 +/- 2.34 0.007% * 0.1731% (0.13 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 3647 (2.12, 2.46, 36.90 ppm): 11 chemical-shift based assignments, quality = 0.962, support = 3.87, residual support = 104.8: * O T HG2 GLU- 45 - HG3 GLU- 45 1.75 +/- 0.00 99.968% * 96.5799% (0.96 3.87 104.83) = 100.000% kept HB3 LEU 43 - HG3 GLU- 45 8.23 +/- 0.53 0.010% * 0.3349% (0.64 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 45 9.50 +/- 0.39 0.004% * 0.4559% (0.88 0.02 0.02) = 0.000% HB VAL 65 - HG3 GLU- 45 9.08 +/- 1.06 0.007% * 0.1291% (0.25 0.02 0.02) = 0.000% HB VAL 47 - HG3 GLU- 45 8.24 +/- 0.53 0.010% * 0.0907% (0.17 0.02 0.02) = 0.000% HB VAL 105 - HG3 GLU- 45 19.32 +/- 2.76 0.000% * 0.5166% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 78 - HG3 GLU- 45 15.56 +/- 0.47 0.000% * 0.1439% (0.28 0.02 0.02) = 0.000% HB2 GLU- 56 - HG3 GLU- 45 20.36 +/- 1.25 0.000% * 0.4643% (0.89 0.02 0.02) = 0.000% HB2 ASP- 28 - HG3 GLU- 45 19.67 +/- 0.73 0.000% * 0.3759% (0.72 0.02 0.02) = 0.000% HB VAL 87 - HG3 GLU- 45 26.92 +/- 1.13 0.000% * 0.4491% (0.86 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 45 30.95 +/- 5.06 0.000% * 0.4597% (0.88 0.02 0.02) = 0.000% Distance limit 3.60 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 = 2.0, residual support = 24.3: HA ALA 33 - HG3 GLU- 18 3.31 +/- 0.34 99.986% * 98.2530% (0.58 2.00 24.35) = 100.000% kept HA HIS+ 98 - HG3 GLU- 18 16.42 +/- 0.42 0.007% * 0.3184% (0.19 0.02 0.02) = 0.000% HA ILE 101 - HG3 GLU- 109 19.56 +/- 2.05 0.004% * 0.2553% (0.15 0.02 0.02) = 0.000% HA ILE 101 - HG3 GLU- 18 23.31 +/- 0.41 0.001% * 0.6962% (0.41 0.02 0.02) = 0.000% HA HIS+ 98 - HG3 GLU- 109 27.85 +/- 3.30 0.001% * 0.1168% (0.07 0.02 0.02) = 0.000% HA ALA 33 - HG3 GLU- 109 35.83 +/- 3.69 0.000% * 0.3603% (0.21 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 3651 (4.47, 2.21, 36.97 ppm): 16 chemical-shift based assignments, quality = 0.605, support = 0.0198, residual support = 2.84: * HA LYS+ 32 - HG3 GLU- 18 6.24 +/- 0.25 98.887% * 9.9196% (0.61 0.02 2.86) = 99.179% kept HA GLU- 50 - HG3 GLU- 18 15.29 +/- 0.42 0.469% * 9.9196% (0.61 0.02 0.02) = 0.470% HA GLN 102 - HG3 GLU- 109 18.41 +/- 2.25 0.253% * 4.9649% (0.31 0.02 0.02) = 0.127% HA ILE 100 - HG3 GLU- 18 21.76 +/- 0.34 0.056% * 13.5397% (0.83 0.02 0.02) = 0.077% HA ILE 100 - HG3 GLU- 109 22.00 +/- 2.71 0.124% * 4.9649% (0.31 0.02 0.02) = 0.062% HA SER 77 - HG3 GLU- 18 20.18 +/- 0.48 0.089% * 3.4063% (0.21 0.02 0.02) = 0.031% HA GLU- 50 - HG3 GLU- 109 25.21 +/- 4.59 0.057% * 3.6374% (0.22 0.02 0.02) = 0.021% HA GLN 102 - HG3 GLU- 18 27.34 +/- 0.40 0.014% * 13.5397% (0.83 0.02 0.02) = 0.020% HA MET 118 - HG3 GLU- 109 26.23 +/- 3.77 0.035% * 2.6354% (0.16 0.02 0.02) = 0.009% HA LYS+ 32 - HG3 GLU- 109 35.41 +/- 4.08 0.004% * 3.6374% (0.22 0.02 0.02) = 0.002% HA MET 126 - HG3 GLU- 18 66.67 +/-15.62 0.000% * 12.2512% (0.75 0.02 0.02) = 0.001% HA SER 77 - HG3 GLU- 109 35.48 +/- 3.69 0.005% * 1.2491% (0.08 0.02 0.02) = 0.001% HA MET 126 - HG3 GLU- 109 45.74 +/- 6.55 0.001% * 4.4924% (0.28 0.02 0.02) = 0.001% HA MET 118 - HG3 GLU- 18 51.57 +/- 9.54 0.001% * 7.1871% (0.44 0.02 0.02) = 0.001% HA CYS 123 - HG3 GLU- 109 37.40 +/- 5.20 0.004% * 1.2491% (0.08 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 18 59.55 +/-13.76 0.001% * 3.4063% (0.21 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 20 structures by 1.46 A, eliminated. Peak unassigned. Peak 3652 (4.93, 1.89, 37.06 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 2.31, residual support = 24.3: HA ALA 33 - HG2 GLU- 18 3.03 +/- 0.20 99.994% * 99.1141% (0.67 2.31 24.35) = 100.000% kept HA HIS+ 98 - HG2 GLU- 18 15.93 +/- 0.38 0.005% * 0.2780% (0.22 0.02 0.02) = 0.000% HA ILE 101 - HG2 GLU- 18 22.73 +/- 0.36 0.001% * 0.6079% (0.48 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 3653 (4.46, 1.89, 37.06 ppm): 8 chemical-shift based assignments, quality = 0.439, support = 0.987, residual support = 2.86: * HA LYS+ 32 - HG2 GLU- 18 5.05 +/- 0.23 99.754% * 83.4346% (0.44 0.99 2.86) = 99.990% kept HA GLU- 50 - HG2 GLU- 18 14.14 +/- 0.57 0.211% * 3.5666% (0.93 0.02 0.02) = 0.009% HA ILE 100 - HG2 GLU- 18 21.13 +/- 0.30 0.019% * 3.1493% (0.82 0.02 0.02) = 0.001% HA GLN 102 - HG2 GLU- 18 26.78 +/- 0.34 0.005% * 3.1493% (0.82 0.02 0.02) = 0.000% HB THR 24 - HG2 GLU- 18 23.29 +/- 0.61 0.011% * 0.6603% (0.17 0.02 0.02) = 0.000% HA MET 118 - HG2 GLU- 18 50.54 +/- 9.51 0.000% * 3.0191% (0.78 0.02 0.02) = 0.000% HA MET 126 - HG2 GLU- 18 65.77 +/-15.39 0.000% * 2.4391% (0.63 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 GLU- 18 40.28 +/- 4.08 0.000% * 0.5818% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3654 (1.28, 1.59, 36.44 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 3.39, residual support = 32.8: * O T HG2 LYS+ 32 - HB3 LYS+ 32 2.79 +/- 0.07 99.990% * 97.7381% (0.92 3.39 32.77) = 100.000% kept T HG2 LYS+ 81 - HB3 LYS+ 32 15.46 +/- 0.80 0.004% * 0.6027% (0.96 0.02 0.02) = 0.000% HB3 LEU 74 - HB3 LYS+ 32 16.47 +/- 0.31 0.002% * 0.6231% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB3 LYS+ 32 17.17 +/- 1.09 0.002% * 0.3040% (0.48 0.02 0.02) = 0.000% HG13 ILE 101 - HB3 LYS+ 32 18.91 +/- 0.39 0.001% * 0.5765% (0.92 0.02 0.02) = 0.000% QB ALA 103 - HB3 LYS+ 32 21.66 +/- 0.51 0.000% * 0.1557% (0.25 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.974, support = 3.15, residual support = 32.8: * O HG3 LYS+ 32 - HB3 LYS+ 32 2.95 +/- 0.05 95.524% * 98.4267% (0.97 3.15 32.77) = 99.984% kept QB ALA 33 - HB3 LYS+ 32 4.93 +/- 0.02 4.452% * 0.3357% (0.52 0.02 19.31) = 0.016% QG2 THR 79 - HB3 LYS+ 32 12.06 +/- 0.39 0.021% * 0.1118% (0.17 0.02 0.02) = 0.000% QG2 THR 61 - HB3 LYS+ 32 17.41 +/- 0.42 0.002% * 0.4877% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB3 LYS+ 32 36.56 +/- 4.46 0.000% * 0.6381% (0.99 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.368, support = 0.921, residual support = 3.33: HA2 GLY 30 - HB3 PRO 31 5.27 +/- 0.31 46.760% * 87.1876% (0.37 0.94 3.39) = 98.448% kept HA GLN 16 - HB3 PRO 31 5.36 +/- 0.49 43.641% * 1.2838% (0.26 0.02 0.02) = 1.353% HA VAL 99 - HB ILE 101 7.06 +/- 0.28 7.752% * 0.7525% (0.15 0.02 0.33) = 0.141% HA LYS+ 20 - HB3 PRO 31 9.73 +/- 0.21 1.109% * 1.5610% (0.31 0.02 0.02) = 0.042% HA THR 61 - HB ILE 101 10.91 +/- 0.24 0.562% * 0.8522% (0.17 0.02 0.02) = 0.012% HA LYS+ 20 - HB ILE 101 15.55 +/- 0.45 0.067% * 0.7525% (0.15 0.02 0.02) = 0.001% HA THR 39 - HB3 PRO 31 18.94 +/- 0.26 0.020% * 1.8647% (0.37 0.02 0.02) = 0.001% HA VAL 99 - HB3 PRO 31 18.57 +/- 0.32 0.023% * 1.5610% (0.31 0.02 0.02) = 0.001% HA2 GLY 30 - HB ILE 101 18.10 +/- 0.44 0.027% * 0.8989% (0.18 0.02 0.02) = 0.001% HA THR 39 - HB ILE 101 19.50 +/- 0.30 0.017% * 0.8989% (0.18 0.02 0.02) = 0.000% HA THR 61 - HB3 PRO 31 23.47 +/- 0.45 0.006% * 1.7679% (0.35 0.02 0.02) = 0.000% HA GLN 16 - HB ILE 101 19.89 +/- 0.77 0.016% * 0.6188% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.07 A, kept. Peak 3657 (4.47, 2.05, 35.94 ppm): 18 chemical-shift based assignments, quality = 0.174, support = 4.41, residual support = 23.3: HA ILE 100 - HB ILE 101 4.15 +/- 0.04 72.401% * 92.7759% (0.17 4.42 23.34) = 99.750% kept HA LYS+ 32 - HB3 PRO 31 5.54 +/- 0.01 12.700% * 0.8326% (0.35 0.02 3.58) = 0.157% HA GLN 102 - HB ILE 101 5.41 +/- 0.08 14.724% * 0.4196% (0.17 0.02 30.40) = 0.092% HA GLU- 50 - HB3 PRO 31 12.55 +/- 0.22 0.095% * 0.4390% (0.18 0.02 0.02) = 0.001% HA GLU- 50 - HB ILE 101 13.65 +/- 0.62 0.059% * 0.2116% (0.09 0.02 0.02) = 0.000% HA ILE 100 - HB3 PRO 31 21.60 +/- 0.40 0.004% * 0.8704% (0.36 0.02 0.02) = 0.000% HA LYS+ 32 - HB ILE 101 22.08 +/- 0.47 0.003% * 0.4014% (0.17 0.02 0.02) = 0.000% HA GLN 102 - HB3 PRO 31 27.34 +/- 0.29 0.001% * 0.8704% (0.36 0.02 0.02) = 0.000% HB THR 79 - HB3 PRO 31 20.82 +/- 0.59 0.005% * 0.1580% (0.07 0.02 0.02) = 0.000% HA SER 77 - HB ILE 101 21.83 +/- 0.28 0.003% * 0.1949% (0.08 0.02 0.02) = 0.000% HA SER 77 - HB3 PRO 31 26.49 +/- 0.42 0.001% * 0.4044% (0.17 0.02 0.02) = 0.000% HB THR 79 - HB ILE 101 22.64 +/- 0.45 0.003% * 0.0761% (0.03 0.02 0.02) = 0.000% HA MET 126 - HB ILE 101 54.69 +/-13.53 0.000% * 0.4338% (0.18 0.02 0.02) = 0.000% HA CYS 123 - HB ILE 101 46.71 +/-11.93 0.000% * 0.1949% (0.08 0.02 0.02) = 0.000% HA MET 118 - HB ILE 101 37.39 +/- 7.93 0.000% * 0.1342% (0.06 0.02 0.02) = 0.000% HA MET 118 - HB3 PRO 31 47.91 +/- 9.69 0.000% * 0.2784% (0.12 0.02 0.02) = 0.000% HA MET 126 - HB3 PRO 31 63.36 +/-14.61 0.000% * 0.8999% (0.37 0.02 0.02) = 0.000% HA CYS 123 - HB3 PRO 31 56.07 +/-13.10 0.000% * 0.4044% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.0944, support = 0.0111, residual support = 0.0111: HA LYS+ 44 - HB ILE 101 10.07 +/- 0.35 58.516% * 12.8627% (0.17 0.02 0.02) = 55.284% kept HA1 GLY 26 - HB ILE 101 11.30 +/- 0.60 30.023% * 13.5674% (0.18 0.02 0.02) = 29.919% HA1 GLY 26 - HB3 PRO 31 15.99 +/- 0.86 3.911% * 28.1446% (0.37 0.02 0.02) = 8.085% HA LYS+ 44 - HB3 PRO 31 18.30 +/- 0.51 1.651% * 26.6829% (0.35 0.02 0.02) = 3.237% HB2 SER 69 - HB ILE 101 15.65 +/- 0.35 4.165% * 6.0962% (0.08 0.02 0.02) = 1.865% HB2 SER 69 - HB3 PRO 31 18.14 +/- 0.38 1.733% * 12.6462% (0.17 0.02 0.02) = 1.610% Distance limit 5.50 A violated in 20 structures by 4.57 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 = 4.23, residual support = 43.5: O HG2 PRO 31 - HB3 PRO 31 2.96 +/- 0.00 92.330% * 96.7279% (0.17 4.23 43.55) = 99.989% kept HB2 LEU 17 - HB3 PRO 31 4.57 +/- 0.34 7.446% * 0.1134% (0.04 0.02 3.48) = 0.009% T HB3 GLU- 18 - HB3 PRO 31 8.48 +/- 0.49 0.177% * 0.4820% (0.18 0.02 0.02) = 0.001% HB2 ARG+ 84 - HB3 PRO 31 12.02 +/- 0.79 0.022% * 0.4995% (0.19 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 PRO 31 13.29 +/- 1.55 0.014% * 0.5050% (0.19 0.02 0.02) = 0.000% HG2 ARG+ 84 - HB3 PRO 31 13.94 +/- 1.29 0.010% * 0.4918% (0.18 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 PRO 31 19.51 +/- 0.61 0.001% * 0.1738% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB3 PRO 31 27.98 +/- 0.66 0.000% * 0.4704% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB3 PRO 31 28.08 +/- 0.43 0.000% * 0.2681% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 PRO 31 36.61 +/- 4.03 0.000% * 0.2681% (0.10 0.02 0.02) = 0.000% Distance limit 4.27 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 = 0.188, support = 1.38, residual support = 3.47: HB3 LEU 17 - HB3 PRO 31 3.75 +/- 0.10 81.029% * 94.0470% (0.19 1.38 3.48) = 99.679% kept QB ALA 11 - HB3 PRO 31 5.66 +/- 1.70 18.889% * 1.2921% (0.18 0.02 0.02) = 0.319% HB3 LYS+ 20 - HB3 PRO 31 12.30 +/- 0.34 0.068% * 1.3182% (0.18 0.02 0.02) = 0.001% QG2 THR 39 - HB3 PRO 31 17.76 +/- 0.17 0.007% * 0.6648% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 81 - HB3 PRO 31 20.30 +/- 0.99 0.004% * 1.3182% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB3 PRO 31 22.89 +/- 0.79 0.002% * 0.9382% (0.13 0.02 0.02) = 0.000% HG13 ILE 68 - HB3 PRO 31 22.22 +/- 0.65 0.002% * 0.4216% (0.06 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 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): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD1 ILE 19 - HB3 PRO 31 8.61 +/- 0.79 42.198% * 10.8003% (0.15 0.02 0.02) = 44.616% QG2 VAL 94 - HB3 PRO 31 8.95 +/- 0.44 31.539% * 9.7943% (0.14 0.02 0.02) = 30.241% HG12 ILE 19 - HB3 PRO 31 10.06 +/- 1.16 20.536% * 9.2650% (0.13 0.02 0.02) = 18.626% QG2 THR 96 - HB3 PRO 31 12.97 +/- 0.47 3.437% * 12.0964% (0.17 0.02 0.02) = 4.070% QG2 ILE 48 - HB3 PRO 31 16.96 +/- 0.32 0.680% * 12.9383% (0.18 0.02 0.02) = 0.861% QG1 VAL 65 - HB3 PRO 31 17.30 +/- 0.29 0.604% * 13.3686% (0.19 0.02 0.02) = 0.791% QG2 ILE 101 - HB3 PRO 31 20.36 +/- 0.30 0.228% * 13.3949% (0.19 0.02 0.02) = 0.298% QG2 ILE 68 - HB3 PRO 31 19.41 +/- 0.32 0.301% * 9.7943% (0.14 0.02 0.02) = 0.288% HG LEU 74 - HB3 PRO 31 19.91 +/- 0.97 0.272% * 5.5451% (0.08 0.02 0.02) = 0.148% QG1 VAL 62 - HB3 PRO 31 20.80 +/- 0.88 0.205% * 3.0029% (0.04 0.02 0.02) = 0.060% Peak unassigned. Peak 3667 (4.25, 2.87, 38.31 ppm): 19 chemical-shift based assignments, quality = 0.29, support = 1.0, residual support = 0.984: * O HA ASN 76 - HB3 ASN 76 2.92 +/- 0.17 98.414% * 81.8045% (0.29 1.00 0.98) = 99.977% kept HA GLU- 75 - HB3 ASN 76 5.90 +/- 0.22 1.570% * 1.1645% (0.21 0.02 0.02) = 0.023% HA ALA 42 - HB3 ASN 76 15.22 +/- 0.36 0.005% * 0.9598% (0.17 0.02 0.02) = 0.000% HA GLU- 64 - HB3 ASN 76 17.19 +/- 1.01 0.003% * 1.0967% (0.19 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 ASN 76 16.72 +/- 0.53 0.003% * 0.4714% (0.08 0.02 0.02) = 0.000% HA PRO 59 - HB3 ASN 76 21.19 +/- 0.90 0.001% * 1.6361% (0.29 0.02 0.02) = 0.000% HA SER 85 - HB3 ASN 76 19.17 +/- 0.78 0.001% * 0.4714% (0.08 0.02 0.02) = 0.000% HA VAL 94 - HB3 ASN 76 19.30 +/- 0.78 0.001% * 0.4227% (0.08 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ASN 76 30.52 +/- 3.83 0.000% * 1.6037% (0.28 0.02 0.02) = 0.000% HA SER 49 - HB3 ASN 76 23.91 +/- 0.57 0.000% * 0.8252% (0.15 0.02 0.02) = 0.000% HA GLU- 10 - HB3 ASN 76 27.03 +/- 1.64 0.000% * 1.2956% (0.23 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASN 76 23.90 +/- 0.82 0.000% * 0.5534% (0.10 0.02 0.02) = 0.000% HA ASN 119 - HB3 ASN 76 52.65 +/-13.19 0.000% * 1.6037% (0.28 0.02 0.02) = 0.000% HA ALA 11 - HB3 ASN 76 29.84 +/- 1.82 0.000% * 1.6803% (0.30 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASN 76 28.99 +/- 0.74 0.000% * 1.2956% (0.23 0.02 0.02) = 0.000% HA GLU- 56 - HB3 ASN 76 28.09 +/- 1.09 0.000% * 0.8252% (0.15 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 ASN 76 32.66 +/- 3.23 0.000% * 1.2956% (0.23 0.02 0.02) = 0.000% HA PRO 52 - HB3 ASN 76 26.08 +/- 0.63 0.000% * 0.4714% (0.08 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ASN 76 34.21 +/- 3.71 0.000% * 0.5233% (0.09 0.02 0.02) = 0.000% Distance limit 5.25 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 = 0.269, support = 0.0182, residual support = 0.0182: HB3 SER 41 - HB3 ASN 76 12.13 +/- 0.77 89.852% * 22.3742% (0.29 0.02 0.02) = 91.228% kept HD3 PRO 86 - HB3 ASN 76 18.65 +/- 0.98 7.587% * 20.4712% (0.27 0.02 0.02) = 7.048% HA2 GLY 92 - HB3 ASN 76 24.99 +/- 0.91 1.266% * 14.7664% (0.19 0.02 0.02) = 0.848% HD3 PRO 116 - HB3 ASN 76 45.87 +/-10.42 0.747% * 19.0661% (0.25 0.02 0.02) = 0.646% HD3 PRO 112 - HB3 ASN 76 38.01 +/- 5.99 0.192% * 19.8001% (0.26 0.02 0.02) = 0.173% HA LYS+ 117 - HB3 ASN 76 48.88 +/-12.18 0.356% * 3.5220% (0.05 0.02 0.02) = 0.057% Distance limit 5.50 A violated in 20 structures by 6.63 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 19.06 +/- 0.56 100.000% *100.0000% (0.08 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 13.56 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 = 2.63, residual support = 44.5: * O HA TYR 83 - HB2 TYR 83 3.07 +/- 0.01 99.780% * 96.9090% (0.18 2.63 44.54) = 99.998% kept HA PRO 35 - HB2 TYR 83 8.69 +/- 0.49 0.205% * 1.1281% (0.27 0.02 0.02) = 0.002% HA ASN 89 - HB2 TYR 83 14.01 +/- 1.70 0.015% * 0.4095% (0.10 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 TYR 83 54.59 +/-13.00 0.000% * 1.5535% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.63, residual support = 44.5: * O HA TYR 83 - HB3 TYR 83 2.66 +/- 0.07 99.949% * 96.9090% (0.18 2.63 44.54) = 99.999% kept HA PRO 35 - HB3 TYR 83 9.83 +/- 0.54 0.042% * 1.1281% (0.27 0.02 0.02) = 0.000% HA ASN 89 - HB3 TYR 83 13.57 +/- 1.82 0.008% * 0.4095% (0.10 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 TYR 83 54.43 +/-13.11 0.000% * 1.5535% (0.38 0.02 0.02) = 0.000% Distance limit 5.30 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 = 0.662, support = 2.25, residual support = 21.6: * HA GLU- 45 - HB ILE 48 3.34 +/- 0.36 99.973% * 94.3906% (0.66 2.25 21.56) = 100.000% kept HB3 SER 27 - HB ILE 48 15.94 +/- 1.51 0.012% * 0.8261% (0.65 0.02 0.02) = 0.000% HD3 PRO 35 - HB ILE 48 15.60 +/- 0.54 0.011% * 0.7677% (0.61 0.02 0.02) = 0.000% HB3 SER 77 - HB ILE 48 21.86 +/- 0.42 0.001% * 0.6854% (0.54 0.02 0.02) = 0.000% HB2 SER 85 - HB ILE 48 23.28 +/- 1.01 0.001% * 0.6542% (0.52 0.02 0.02) = 0.000% HD2 PRO 86 - HB ILE 48 24.67 +/- 0.77 0.001% * 0.6542% (0.52 0.02 0.02) = 0.000% HB3 SER 88 - HB ILE 48 27.48 +/- 1.86 0.000% * 0.6216% (0.49 0.02 0.02) = 0.000% HA2 GLY 114 - HB ILE 48 31.08 +/- 5.25 0.000% * 0.6854% (0.54 0.02 0.02) = 0.000% HD2 PRO 116 - HB ILE 48 33.28 +/- 5.46 0.000% * 0.7150% (0.56 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 3674 (3.43, 1.74, 38.63 ppm): 4 chemical-shift based assignments, quality = 0.652, support = 6.28, residual support = 189.9: * O T HA ILE 48 - HB ILE 48 3.01 +/- 0.01 98.836% * 99.6191% (0.65 6.28 189.91) = 99.997% kept HA VAL 62 - HB ILE 48 6.42 +/- 0.38 1.130% * 0.2258% (0.46 0.02 13.05) = 0.003% HA VAL 40 - HB ILE 48 11.61 +/- 0.33 0.030% * 0.0820% (0.17 0.02 0.02) = 0.000% HA VAL 80 - HB ILE 48 16.00 +/- 0.37 0.004% * 0.0732% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.97, residual support = 189.8: O T QD1 ILE 48 - HB ILE 48 2.23 +/- 0.12 84.103% * 99.5996% (0.77 4.97 189.91) = 99.924% kept * O HG12 ILE 48 - HB ILE 48 2.99 +/- 0.15 15.897% * 0.4004% (0.77 0.02 189.91) = 0.076% Reference assignment eliminated. Distance limit 4.66 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 = 2.31, residual support = 44.5: * O QD TYR 83 - HB3 TYR 83 2.66 +/- 0.10 99.702% * 99.7798% (0.30 2.31 44.54) = 99.999% kept QE PHE 21 - HB3 TYR 83 7.35 +/- 0.74 0.298% * 0.2202% (0.08 0.02 0.02) = 0.001% Distance limit 4.85 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 = 44.5: * O HN TYR 83 - HB3 TYR 83 3.65 +/- 0.08 100.000% *100.0000% (0.30 4.92 44.54) = 100.000% kept Distance limit 5.28 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 = 44.5: * O HN TYR 83 - HB2 TYR 83 2.55 +/- 0.12 100.000% *100.0000% (0.30 4.92 44.54) = 100.000% kept Distance limit 5.50 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 = 2.68, residual support = 27.5: * O QD PHE 21 - HB3 PHE 21 2.42 +/- 0.12 99.998% * 98.6960% (0.25 2.68 27.51) = 100.000% kept HD22 ASN 15 - HB3 PHE 21 15.58 +/- 1.93 0.002% * 0.6520% (0.22 0.02 0.02) = 0.000% HD21 ASN 119 - HB3 PHE 21 45.47 +/- 9.33 0.000% * 0.6520% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.0197, support = 2.19, residual support = 14.0: * O HN PHE 21 - HB3 PHE 21 3.51 +/- 0.06 63.500% * 34.4486% (0.04 4.29 27.51) = 50.921% kept HN ARG+ 22 - HB3 PHE 21 3.90 +/- 0.05 33.601% * 62.6714% (0.07 4.33 13.30) = 49.020% HN MET 97 - HB3 PHE 21 6.11 +/- 0.15 2.290% * 0.9025% (0.22 0.02 0.54) = 0.048% HN ILE 19 - HB3 PHE 21 8.84 +/- 0.11 0.250% * 1.0312% (0.25 0.02 4.05) = 0.006% HN LEU 17 - HB3 PHE 21 8.81 +/- 0.29 0.259% * 0.7147% (0.17 0.02 0.02) = 0.004% HN THR 96 - HB3 PHE 21 10.28 +/- 0.16 0.100% * 0.2316% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 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 = 2.29, residual support = 27.5: * O QD PHE 21 - HB2 PHE 21 2.44 +/- 0.10 99.996% * 98.4780% (0.32 2.29 27.51) = 100.000% kept HD22 ASN 15 - HB2 PHE 21 14.08 +/- 1.84 0.004% * 0.7610% (0.29 0.02 0.02) = 0.000% HD21 ASN 119 - HB2 PHE 21 46.23 +/- 9.43 0.000% * 0.7610% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.0696, support = 0.0112, residual support = 0.303: HN MET 97 - HB2 PHE 21 6.01 +/- 0.17 60.699% * 27.5524% (0.12 0.02 0.54) = 56.134% kept HN ILE 19 - HB2 PHE 21 7.45 +/- 0.20 16.714% * 56.1036% (0.25 0.02 4.05) = 31.475% HN LEU 17 - HB2 PHE 21 7.12 +/- 0.33 22.587% * 16.3441% (0.07 0.02 0.02) = 12.391% Reference assignment not found: HN PHE 21 - HB2 PHE 21 Distance limit 5.50 A violated in 20 structures by 0.51 A, eliminated. Peak unassigned. 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 2.29 +/- 0.11 99.867% * 97.9279% (0.45 3.44 24.98) = 99.999% kept HD21 ASN 57 - HB2 ASP- 25 10.05 +/- 2.91 0.133% * 1.1016% (0.87 0.02 0.02) = 0.001% HD21 ASN 89 - HB2 ASP- 25 28.23 +/- 3.10 0.000% * 0.9705% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 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 99.999% * 97.7965% (0.92 2.00 24.98) = 100.000% kept HA VAL 47 - HB2 ASP- 25 13.18 +/- 0.59 0.001% * 0.3614% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 ASP- 25 22.77 +/- 4.78 0.000% * 0.5998% (0.57 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 36.87 +/- 9.96 0.000% * 0.5998% (0.57 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 25.47 +/- 0.74 0.000% * 0.6426% (0.61 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.297, support = 0.0191, residual support = 0.0191: HD21 ASN 57 - HB3 ASP- 25 11.14 +/- 2.64 96.932% * 24.7920% (0.31 0.02 0.02) = 95.738% kept HD21 ASN 89 - HB3 ASP- 25 27.38 +/- 3.26 1.348% * 60.1709% (0.75 0.02 0.02) = 3.232% HN TYR 83 - HB3 ASP- 25 24.84 +/- 1.12 1.719% * 15.0371% (0.19 0.02 0.02) = 1.030% Distance limit 5.50 A violated in 20 structures by 5.64 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 = 20.8: * O HN ASP- 36 - HB3 ASP- 36 2.57 +/- 0.41 99.919% * 99.0459% (0.53 3.73 20.80) = 100.000% kept HN ASP- 36 - HB3 ASP- 82 9.36 +/- 0.44 0.071% * 0.1569% (0.16 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 82 13.47 +/- 0.44 0.007% * 0.0333% (0.03 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 36 18.47 +/- 0.53 0.001% * 0.1129% (0.11 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 36 25.82 +/- 0.52 0.000% * 0.5026% (0.50 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 82 22.08 +/- 0.62 0.000% * 0.1484% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 20.8: * O HN ASP- 36 - HB2 ASP- 36 3.36 +/- 0.34 99.995% * 99.4150% (0.64 3.94 20.80) = 100.000% kept HN ILE 68 - HB2 ASP- 36 18.33 +/- 0.55 0.005% * 0.1073% (0.14 0.02 0.02) = 0.000% HN GLN 102 - HB2 ASP- 36 25.41 +/- 0.71 0.001% * 0.4777% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 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 = 26.1: * HN ALA 37 - HB2 ASP- 36 3.70 +/- 0.47 99.803% * 98.7687% (0.71 4.34 26.10) = 99.999% kept HN ALA 42 - HB2 ASP- 36 10.84 +/- 0.36 0.197% * 0.3219% (0.50 0.02 0.02) = 0.001% HN VAL 125 - HB2 ASP- 36 65.51 +/-15.40 0.000% * 0.4749% (0.74 0.02 0.02) = 0.000% HN SER 124 - HB2 ASP- 36 63.02 +/-14.52 0.000% * 0.4345% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3691 (7.75, 2.64, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.581, support = 3.15, residual support = 26.1: * HN ALA 37 - HB3 ASP- 36 3.83 +/- 0.36 99.480% * 97.6439% (0.58 3.15 26.10) = 99.999% kept HN ALA 42 - HB3 ASP- 36 11.47 +/- 0.35 0.156% * 0.4385% (0.41 0.02 0.02) = 0.001% HN ALA 37 - HB3 ASP- 82 10.75 +/- 0.28 0.228% * 0.1832% (0.17 0.02 0.02) = 0.000% HN ALA 42 - HB3 ASP- 82 11.72 +/- 0.32 0.135% * 0.1295% (0.12 0.02 0.02) = 0.000% HN SER 124 - HB3 ASP- 36 63.18 +/-14.77 0.000% * 0.5920% (0.55 0.02 0.02) = 0.000% HN VAL 125 - HB3 ASP- 36 65.68 +/-15.64 0.000% * 0.6470% (0.61 0.02 0.02) = 0.000% HN SER 124 - HB3 ASP- 82 63.15 +/-15.88 0.000% * 0.1748% (0.16 0.02 0.02) = 0.000% HN VAL 125 - HB3 ASP- 82 65.74 +/-16.73 0.000% * 0.1911% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3692 (8.96, 1.92, 41.19 ppm): 12 chemical-shift based assignments, quality = 0.509, support = 3.86, residual support = 37.9: * HN PHE 21 - HB ILE 29 3.57 +/- 0.26 83.709% * 95.5659% (0.51 3.87 37.99) = 99.868% kept HN LEU 17 - HB ILE 29 5.52 +/- 0.12 6.548% * 0.8732% (0.90 0.02 38.94) = 0.071% HN ILE 19 - HB ILE 29 5.76 +/- 0.10 5.052% * 0.5296% (0.55 0.02 0.02) = 0.033% HN ARG+ 22 - HB ILE 29 7.13 +/- 0.12 1.379% * 0.6674% (0.69 0.02 0.02) = 0.011% HN MET 97 - HB ILE 29 7.49 +/- 0.25 1.020% * 0.8261% (0.85 0.02 0.02) = 0.011% HN ARG+ 22 - HB2 LEU 23 6.99 +/- 0.15 1.581% * 0.1569% (0.16 0.02 54.94) = 0.003% HN THR 96 - HB ILE 29 10.62 +/- 0.32 0.125% * 0.5998% (0.62 0.02 0.02) = 0.001% HN PHE 21 - HB2 LEU 23 8.74 +/- 0.23 0.415% * 0.1162% (0.12 0.02 2.10) = 0.001% HN MET 97 - HB2 LEU 23 10.92 +/- 0.25 0.110% * 0.1942% (0.20 0.02 0.02) = 0.000% HN LEU 17 - HB2 LEU 23 13.63 +/- 0.35 0.029% * 0.2053% (0.21 0.02 0.02) = 0.000% HN THR 96 - HB2 LEU 23 15.05 +/- 0.21 0.016% * 0.1410% (0.15 0.02 0.02) = 0.000% HN ILE 19 - HB2 LEU 23 14.97 +/- 0.30 0.016% * 0.1245% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 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 = 6.61, residual support = 195.2: * O HN LEU 43 - HB2 LEU 43 2.51 +/- 0.50 99.523% * 99.1580% (0.63 6.61 195.23) = 99.999% kept HN LEU 43 - HB2 LEU 74 7.48 +/- 0.25 0.280% * 0.2893% (0.61 0.02 0.02) = 0.001% HN LYS+ 72 - HB2 LEU 74 7.98 +/- 0.26 0.187% * 0.2712% (0.57 0.02 1.39) = 0.001% HN LYS+ 72 - HB2 LEU 43 13.11 +/- 0.18 0.009% * 0.2815% (0.59 0.02 0.02) = 0.000% Distance limit 5.38 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 = 3.74, residual support = 28.8: * QE PHE 21 - HB2 LEU 43 4.11 +/- 0.70 95.462% * 99.4874% (0.15 3.74 28.78) = 99.976% kept QE PHE 21 - HB2 LEU 74 7.35 +/- 0.50 4.538% * 0.5126% (0.15 0.02 0.02) = 0.024% Distance limit 5.50 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 = 0.271, support = 3.83, residual support = 28.7: * HZ PHE 21 - HB2 LEU 43 3.74 +/- 0.33 92.813% * 91.1147% (0.27 3.84 28.78) = 99.877% kept QD PHE 21 - HB2 LEU 43 6.26 +/- 0.66 5.549% * 1.6163% (0.92 0.02 28.78) = 0.106% QD PHE 21 - HB2 LEU 74 8.66 +/- 0.27 0.653% * 1.5573% (0.89 0.02 0.02) = 0.012% HZ PHE 21 - HB2 LEU 74 8.20 +/- 0.77 0.979% * 0.4577% (0.26 0.02 0.02) = 0.005% HD22 ASN 15 - HB2 LEU 43 20.96 +/- 2.25 0.004% * 0.9673% (0.55 0.02 0.02) = 0.000% HD22 ASN 15 - HB2 LEU 74 23.71 +/- 2.51 0.002% * 0.9320% (0.53 0.02 0.02) = 0.000% HD21 ASN 119 - HB2 LEU 74 49.43 +/-10.88 0.000% * 1.6462% (0.94 0.02 0.02) = 0.000% HD21 ASN 119 - HB2 LEU 43 47.68 +/- 9.62 0.000% * 1.7086% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3698 (7.97, 2.11, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.643, support = 7.19, residual support = 195.2: * O HN LEU 43 - HB3 LEU 43 3.24 +/- 0.50 99.973% * 99.7397% (0.64 7.19 195.23) = 100.000% kept HN LYS+ 72 - HB3 LEU 43 13.21 +/- 0.29 0.027% * 0.2603% (0.60 0.02 0.02) = 0.000% Distance limit 5.28 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 = 3.78, residual support = 28.8: * QE PHE 21 - HB3 LEU 43 3.33 +/- 0.67 100.000% *100.0000% (0.25 3.78 28.78) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3700 (6.88, 2.11, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.174, support = 3.86, residual support = 28.7: * HZ PHE 21 - HB3 LEU 43 2.77 +/- 1.15 95.818% * 92.6413% (0.17 3.87 28.78) = 99.872% kept QD PHE 21 - HB3 LEU 43 5.45 +/- 0.63 4.176% * 2.7305% (0.99 0.02 28.78) = 0.128% HD22 ASN 15 - HB3 LEU 43 20.14 +/- 2.13 0.006% * 1.9872% (0.72 0.02 0.02) = 0.000% HD21 ASN 119 - HB3 LEU 43 47.35 +/- 9.42 0.000% * 2.6410% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3701 (9.46, 1.62, 41.82 ppm): 1 chemical-shift based assignment, quality = 0.833, support = 4.0, residual support = 47.7: * HN HIS+ 98 - HB ILE 68 3.63 +/- 0.32 100.000% *100.0000% (0.83 4.00 47.72) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3703 (9.05, 2.64, 41.23 ppm): 8 chemical-shift based assignments, quality = 0.353, support = 4.0, residual support = 19.6: * HN THR 79 - HB3 ASP- 82 2.90 +/- 0.31 99.741% * 97.9968% (0.35 4.00 19.65) = 100.000% kept HN THR 79 - HB3 ASP- 36 8.31 +/- 0.77 0.253% * 0.1151% (0.08 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 ASP- 82 18.33 +/- 0.38 0.002% * 0.4902% (0.35 0.02 0.02) = 0.000% HN GLY 30 - HB3 ASP- 82 20.18 +/- 0.36 0.001% * 0.4031% (0.29 0.02 0.02) = 0.000% HN GLU- 54 - HB3 ASP- 82 26.08 +/- 0.56 0.000% * 0.6358% (0.46 0.02 0.02) = 0.000% HN GLY 30 - HB3 ASP- 36 19.57 +/- 0.22 0.001% * 0.0946% (0.07 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 ASP- 36 21.97 +/- 0.43 0.001% * 0.1151% (0.08 0.02 0.02) = 0.000% HN GLU- 54 - HB3 ASP- 36 26.99 +/- 0.38 0.000% * 0.1492% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.95, residual support = 19.6: * HN THR 79 - HB2 ASP- 82 4.18 +/- 0.23 99.978% * 97.9268% (0.33 2.95 19.65) = 100.000% kept HN LYS+ 66 - HB2 ASP- 82 19.07 +/- 0.80 0.012% * 0.6646% (0.33 0.02 0.02) = 0.000% HN GLY 30 - HB2 ASP- 82 20.63 +/- 0.82 0.008% * 0.5466% (0.27 0.02 0.02) = 0.000% HN GLU- 54 - HB2 ASP- 82 26.50 +/- 1.16 0.002% * 0.8620% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3705 (8.26, 2.72, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.467, support = 2.29, residual support = 19.1: * O HN ASP- 115 - HB3 ASP- 115 3.36 +/- 0.33 99.993% * 96.9307% (0.47 2.29 19.06) = 100.000% kept HN THR 106 - HB3 ASP- 115 25.56 +/- 5.34 0.005% * 0.8241% (0.45 0.02 0.02) = 0.000% HN GLY 58 - HB3 ASP- 115 28.95 +/- 6.07 0.001% * 0.2913% (0.16 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASP- 115 37.59 +/- 7.82 0.000% * 0.3829% (0.21 0.02 0.02) = 0.000% HN SER 49 - HB3 ASP- 115 32.83 +/- 5.84 0.000% * 0.1901% (0.10 0.02 0.02) = 0.000% HN GLU- 12 - HB3 ASP- 115 45.15 +/- 8.95 0.000% * 0.4835% (0.27 0.02 0.02) = 0.000% HN ASP- 28 - HB3 ASP- 115 37.56 +/- 8.13 0.000% * 0.1318% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 ASP- 115 46.37 +/- 7.74 0.000% * 0.3829% (0.21 0.02 0.02) = 0.000% HN ASN 89 - HB3 ASP- 115 52.78 +/- 8.19 0.000% * 0.3829% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 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 = 19.1: * O HN ASP- 115 - HB2 ASP- 115 3.37 +/- 0.29 99.991% * 96.9307% (0.51 2.29 19.06) = 100.000% kept HN THR 106 - HB2 ASP- 115 25.04 +/- 5.18 0.007% * 0.8241% (0.50 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASP- 115 37.16 +/- 7.69 0.001% * 0.3829% (0.23 0.02 0.02) = 0.000% HN GLY 58 - HB2 ASP- 115 28.55 +/- 5.87 0.001% * 0.2913% (0.18 0.02 0.02) = 0.000% HN SER 49 - HB2 ASP- 115 32.44 +/- 5.72 0.000% * 0.1901% (0.12 0.02 0.02) = 0.000% HN ASP- 28 - HB2 ASP- 115 37.18 +/- 7.97 0.000% * 0.1318% (0.08 0.02 0.02) = 0.000% HN GLU- 12 - HB2 ASP- 115 44.80 +/- 8.83 0.000% * 0.4835% (0.29 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 ASP- 115 45.98 +/- 7.63 0.000% * 0.3829% (0.23 0.02 0.02) = 0.000% HN ASN 89 - HB2 ASP- 115 52.42 +/- 8.04 0.000% * 0.3829% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3707 (4.86, 2.53, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.517, support = 2.95, residual support = 19.1: * O HA ASP- 115 - HB2 ASP- 115 2.65 +/- 0.15 100.000% * 99.1901% (0.52 2.95 19.06) = 100.000% kept HA THR 96 - HB2 ASP- 115 42.72 +/- 8.48 0.000% * 0.6225% (0.48 0.02 0.02) = 0.000% HA ILE 19 - HB2 ASP- 115 43.28 +/- 7.79 0.000% * 0.1875% (0.14 0.02 0.02) = 0.000% Distance limit 5.42 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 = 19.1: * O HA ASP- 115 - HB3 ASP- 115 2.91 +/- 0.21 100.000% * 99.1901% (0.47 2.95 19.06) = 100.000% kept HA THR 96 - HB3 ASP- 115 43.13 +/- 8.61 0.000% * 0.6225% (0.44 0.02 0.02) = 0.000% HA ILE 19 - HB3 ASP- 115 43.67 +/- 7.92 0.000% * 0.1875% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3709 (5.08, 2.60, 42.79 ppm): 1 chemical-shift based assignment, quality = 0.391, support = 2.31, residual support = 28.3: * O HA PHE 34 - HB2 PHE 34 3.08 +/- 0.01 100.000% *100.0000% (0.39 2.31 28.26) = 100.000% kept Distance limit 5.50 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 = 0.579, support = 2.29, residual support = 28.2: * O QD PHE 34 - HB3 PHE 34 2.34 +/- 0.10 97.278% * 94.7949% (0.58 2.29 28.26) = 99.967% kept QE PHE 34 - HB3 PHE 34 4.44 +/- 0.03 2.114% * 1.1399% (0.80 0.02 28.26) = 0.026% HZ PHE 34 - HB3 PHE 34 5.84 +/- 0.00 0.411% * 1.1399% (0.80 0.02 28.26) = 0.005% HN ARG+ 84 - HB3 PHE 34 6.99 +/- 0.65 0.169% * 0.6914% (0.48 0.02 0.02) = 0.001% HN VAL 47 - HB3 PHE 34 9.33 +/- 0.31 0.027% * 0.7374% (0.52 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 PHE 34 17.67 +/- 0.31 0.001% * 1.1399% (0.80 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 108 21.34 +/- 4.16 0.000% * 0.0716% (0.05 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 108 26.12 +/- 4.20 0.000% * 0.0463% (0.03 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 108 28.43 +/- 3.89 0.000% * 0.0716% (0.05 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 108 31.14 +/- 4.44 0.000% * 0.0716% (0.05 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 108 29.98 +/- 3.73 0.000% * 0.0520% (0.04 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 108 37.68 +/- 3.63 0.000% * 0.0434% (0.03 0.02 0.02) = 0.000% Distance limit 4.87 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 = 4.04, residual support = 28.3: * O HN PHE 34 - HB3 PHE 34 3.54 +/- 0.02 99.835% * 98.6158% (0.64 4.04 28.26) = 99.999% kept HN THR 95 - HB3 PHE 34 10.84 +/- 0.61 0.129% * 0.5093% (0.67 0.02 0.02) = 0.001% HN SER 69 - HB3 PHE 34 15.07 +/- 0.64 0.018% * 0.3944% (0.52 0.02 0.02) = 0.000% HN VAL 62 - HB3 PHE 34 15.79 +/- 0.44 0.013% * 0.3698% (0.48 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 108 22.12 +/- 4.54 0.005% * 0.0232% (0.03 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 108 30.81 +/- 3.91 0.000% * 0.0248% (0.03 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 108 36.19 +/- 4.12 0.000% * 0.0307% (0.04 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 108 36.96 +/- 4.05 0.000% * 0.0320% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.04, residual support = 28.3: * O HN PHE 34 - HB2 PHE 34 2.40 +/- 0.09 99.961% * 97.7827% (0.39 4.04 28.26) = 100.000% kept HN THR 95 - HB2 PHE 34 9.14 +/- 0.64 0.035% * 0.9923% (0.80 0.02 0.02) = 0.000% HN SER 69 - HB2 PHE 34 14.17 +/- 0.54 0.002% * 0.9181% (0.74 0.02 0.02) = 0.000% HN VAL 62 - HB2 PHE 34 16.66 +/- 0.47 0.001% * 0.3070% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 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 = 6.21, residual support = 167.8: * O HA LEU 23 - HB3 LEU 23 2.97 +/- 0.16 99.991% * 99.4384% (0.70 6.21 167.78) = 100.000% kept HA ASN 15 - HB3 LEU 23 16.12 +/- 0.82 0.004% * 0.2749% (0.60 0.02 0.02) = 0.000% HA GLU- 18 - HB3 LEU 23 16.49 +/- 0.37 0.004% * 0.1502% (0.33 0.02 0.02) = 0.000% HB THR 39 - HB3 LEU 23 20.74 +/- 0.51 0.001% * 0.1365% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 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 = 167.8: * O HA LEU 23 - HB2 LEU 23 2.50 +/- 0.15 99.882% * 99.1218% (0.70 6.28 167.78) = 100.000% kept HA LEU 23 - HB ILE 29 9.54 +/- 0.22 0.035% * 0.1181% (0.26 0.02 0.02) = 0.000% HA GLU- 18 - HB ILE 29 8.58 +/- 0.13 0.064% * 0.0554% (0.12 0.02 0.02) = 0.000% HA ASN 15 - HB ILE 29 11.10 +/- 0.62 0.015% * 0.1013% (0.22 0.02 0.02) = 0.000% HA ASN 15 - HB2 LEU 23 17.54 +/- 0.77 0.001% * 0.2707% (0.60 0.02 0.02) = 0.000% HA GLU- 18 - HB2 LEU 23 17.47 +/- 0.24 0.001% * 0.1479% (0.33 0.02 0.02) = 0.000% HB THR 39 - HB ILE 29 15.76 +/- 0.28 0.002% * 0.0503% (0.11 0.02 0.02) = 0.000% HB THR 39 - HB2 LEU 23 20.43 +/- 0.41 0.000% * 0.1344% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.25, residual support = 167.8: * O QD2 LEU 23 - HB3 LEU 23 2.49 +/- 0.10 100.000% * 99.6494% (0.76 5.25 167.78) = 100.000% kept QG1 VAL 122 - HB3 LEU 23 39.64 +/-10.70 0.000% * 0.3506% (0.70 0.02 0.02) = 0.000% Distance limit 5.36 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 = 0.826, support = 5.31, residual support = 167.8: * O T QD2 LEU 23 - HB2 LEU 23 2.23 +/- 0.09 99.832% * 99.3764% (0.83 5.31 167.78) = 100.000% kept T QD2 LEU 23 - HB ILE 29 6.60 +/- 0.41 0.168% * 0.1444% (0.32 0.02 0.02) = 0.000% T QG1 VAL 122 - HB2 LEU 23 39.07 +/-10.58 0.000% * 0.3458% (0.76 0.02 0.02) = 0.000% T QG1 VAL 122 - HB ILE 29 42.89 +/-10.27 0.000% * 0.1333% (0.29 0.02 0.02) = 0.000% Distance limit 5.20 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 = 0.427, support = 5.31, residual support = 167.8: * O T QD1 LEU 23 - HB2 LEU 23 2.93 +/- 0.32 96.660% * 99.1260% (0.43 5.31 167.78) = 99.995% kept T QD1 LEU 23 - HB ILE 29 5.56 +/- 0.49 3.261% * 0.1438% (0.16 0.02 0.02) = 0.005% QG2 ILE 48 - HB2 LEU 23 10.71 +/- 0.59 0.048% * 0.2702% (0.31 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 29 11.58 +/- 0.35 0.030% * 0.1041% (0.12 0.02 0.02) = 0.000% QG2 VAL 122 - HB2 LEU 23 39.09 +/-10.90 0.000% * 0.2568% (0.29 0.02 0.02) = 0.000% QG2 VAL 122 - HB ILE 29 42.90 +/-10.67 0.000% * 0.0990% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 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 11.47 +/- 0.81 100.000% *100.0000% (0.40 0.02 0.02) = 100.000% kept Reference assignment not found: QD1 LEU 23 - HB3 LEU 23 Distance limit 5.50 A violated in 20 structures by 5.97 A, eliminated. Peak unassigned. Peak 3722 (4.58, 2.66, 41.22 ppm): 6 chemical-shift based assignments, quality = 0.506, support = 1.5, residual support = 6.41: * HA LYS+ 78 - HB3 ASP- 82 4.08 +/- 0.23 99.468% * 95.4179% (0.51 1.50 6.41) = 99.996% kept HA LYS+ 78 - HB3 ASP- 36 10.39 +/- 0.79 0.439% * 0.3796% (0.15 0.02 0.02) = 0.002% HA LYS+ 72 - HB3 ASP- 82 13.42 +/- 0.64 0.085% * 1.9640% (0.78 0.02 0.02) = 0.002% HA LYS+ 72 - HB3 ASP- 36 20.61 +/- 0.71 0.006% * 0.5855% (0.23 0.02 0.02) = 0.000% HA ASP- 25 - HB3 ASP- 82 26.82 +/- 0.50 0.001% * 1.2734% (0.51 0.02 0.02) = 0.000% HA ASP- 25 - HB3 ASP- 36 29.97 +/- 0.28 0.001% * 0.3796% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3723 (-0.07, 2.10, 41.75 ppm): 1 chemical-shift based assignment, quality = 0.117, support = 5.63, residual support = 195.2: * O T QD1 LEU 43 - HB3 LEU 43 2.61 +/- 0.39 100.000% *100.0000% (0.12 5.63 195.23) = 100.000% kept Distance limit 5.30 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 = 5.9, residual support = 195.2: * O HA LEU 43 - HB3 LEU 43 2.66 +/- 0.18 99.999% * 99.5669% (0.66 5.90 195.23) = 100.000% kept HD3 PRO 104 - HB3 LEU 43 19.77 +/- 1.49 0.001% * 0.4331% (0.85 0.02 0.02) = 0.000% Distance limit 5.49 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 = 4.47, residual support = 28.6: * HA VAL 40 - HB3 LEU 43 3.62 +/- 0.73 97.500% * 96.9202% (0.29 4.47 28.64) = 99.987% kept HA VAL 80 - HB3 LEU 43 7.05 +/- 0.40 2.361% * 0.4769% (0.32 0.02 11.96) = 0.012% HA1 GLY 30 - HB3 LEU 43 13.22 +/- 0.67 0.075% * 0.6686% (0.45 0.02 0.02) = 0.001% HD3 PRO 31 - HB3 LEU 43 14.90 +/- 0.67 0.035% * 0.8729% (0.59 0.02 0.02) = 0.000% HA1 GLY 71 - HB3 LEU 43 14.93 +/- 0.28 0.029% * 1.0614% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.179, support = 3.96, residual support = 28.6: * HA VAL 40 - HB2 LEU 43 2.68 +/- 0.62 93.769% * 92.8363% (0.18 3.96 28.64) = 99.972% kept HA VAL 40 - HB2 LEU 74 4.89 +/- 0.26 5.004% * 0.3255% (0.12 0.02 50.58) = 0.019% HA VAL 80 - HB2 LEU 43 6.68 +/- 0.45 0.549% * 0.4144% (0.16 0.02 11.96) = 0.003% HA VAL 62 - HB2 LEU 43 8.61 +/- 0.41 0.149% * 1.4353% (0.55 0.02 0.02) = 0.002% HA ILE 48 - HB2 LEU 43 10.14 +/- 0.47 0.084% * 2.1845% (0.84 0.02 0.02) = 0.002% HA VAL 80 - HB2 LEU 74 7.67 +/- 0.50 0.370% * 0.2881% (0.11 0.02 0.02) = 0.001% HA VAL 62 - HB2 LEU 74 10.05 +/- 0.40 0.066% * 0.9976% (0.38 0.02 0.02) = 0.001% HA ILE 48 - HB2 LEU 74 13.78 +/- 0.32 0.010% * 1.5184% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.536, support = 4.75, residual support = 21.5: * T HA LYS+ 81 - HD3 ARG+ 84 2.12 +/- 0.19 99.989% * 98.9038% (0.54 4.75 21.45) = 100.000% kept HB3 SER 69 - HD3 ARG+ 84 12.24 +/- 0.77 0.003% * 0.5598% (0.72 0.02 0.02) = 0.000% HA LEU 43 - HD3 ARG+ 84 10.83 +/- 0.64 0.007% * 0.1686% (0.22 0.02 0.02) = 0.000% HB2 TRP 51 - HD3 ARG+ 84 20.48 +/- 0.74 0.000% * 0.3678% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.643, support = 2.96, residual support = 6.41: * HG3 LYS+ 78 - HB3 ASP- 82 3.64 +/- 0.40 92.078% * 92.5593% (0.64 2.96 6.41) = 99.989% kept HG3 ARG+ 84 - HB3 ASP- 82 7.83 +/- 0.88 1.684% * 0.2154% (0.22 0.02 0.02) = 0.004% HG3 ARG+ 84 - HB3 ASP- 36 6.26 +/- 0.99 5.699% * 0.0534% (0.05 0.02 0.02) = 0.004% HG LEU 43 - HB3 ASP- 82 10.30 +/- 0.60 0.219% * 0.8679% (0.89 0.02 0.02) = 0.002% HG LEU 43 - HB3 ASP- 36 10.95 +/- 0.83 0.146% * 0.2150% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 ASP- 36 11.15 +/- 0.84 0.129% * 0.1551% (0.16 0.02 0.02) = 0.000% HB ILE 68 - HB3 ASP- 82 14.82 +/- 0.51 0.023% * 0.8679% (0.89 0.02 0.02) = 0.000% HG2 ARG+ 22 - HB3 ASP- 82 18.56 +/- 1.31 0.006% * 0.7027% (0.72 0.02 0.02) = 0.000% HG LEU 23 - HB3 ASP- 82 20.49 +/- 0.37 0.003% * 0.9339% (0.96 0.02 0.02) = 0.000% HG12 ILE 101 - HB3 ASP- 82 22.06 +/- 0.32 0.002% * 0.8933% (0.92 0.02 0.02) = 0.000% HB ILE 68 - HB3 ASP- 36 20.59 +/- 0.59 0.003% * 0.2150% (0.22 0.02 0.02) = 0.000% HG LEU 23 - HB3 ASP- 36 22.88 +/- 0.37 0.002% * 0.2313% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 22 - HB3 ASP- 36 22.78 +/- 1.28 0.002% * 0.1741% (0.18 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 ASP- 82 24.13 +/- 0.67 0.001% * 0.1915% (0.20 0.02 0.02) = 0.000% HG12 ILE 101 - HB3 ASP- 36 24.76 +/- 0.36 0.001% * 0.2213% (0.23 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 ASP- 36 24.86 +/- 0.46 0.001% * 0.0474% (0.05 0.02 0.02) = 0.000% HB VAL 122 - HB3 ASP- 82 60.81 +/-14.24 0.000% * 0.8679% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 ASP- 82 41.92 +/- 4.19 0.000% * 0.2987% (0.31 0.02 0.02) = 0.000% HB VAL 122 - HB3 ASP- 36 60.89 +/-13.38 0.000% * 0.2150% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 ASP- 36 43.42 +/- 4.30 0.000% * 0.0740% (0.08 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 3736 (1.64, 2.17, 41.26 ppm): 12 chemical-shift based assignments, quality = 0.304, support = 2.0, residual support = 6.41: * HG3 LYS+ 78 - HB2 ASP- 82 3.99 +/- 0.28 97.538% * 85.9335% (0.30 2.00 6.41) = 99.965% kept HG3 ARG+ 84 - HB2 ASP- 82 7.93 +/- 0.82 1.958% * 1.2263% (0.43 0.02 0.02) = 0.029% HG LEU 43 - HB2 ASP- 82 11.14 +/- 0.67 0.223% * 1.5281% (0.54 0.02 0.02) = 0.004% HB3 MET 97 - HB2 ASP- 82 11.38 +/- 0.96 0.208% * 0.4986% (0.18 0.02 0.02) = 0.001% HB ILE 68 - HB2 ASP- 82 15.13 +/- 0.98 0.035% * 1.5281% (0.54 0.02 0.02) = 0.001% HG2 ARG+ 22 - HB2 ASP- 82 18.78 +/- 1.75 0.011% * 2.4314% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB2 ASP- 82 17.94 +/- 0.88 0.012% * 0.7776% (0.27 0.02 0.02) = 0.000% HG LEU 23 - HB2 ASP- 82 20.96 +/- 0.99 0.005% * 1.8294% (0.65 0.02 0.02) = 0.000% HB ILE 100 - HB2 ASP- 82 19.62 +/- 1.00 0.007% * 0.7005% (0.25 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 ASP- 82 22.84 +/- 0.89 0.003% * 1.6298% (0.58 0.02 0.02) = 0.000% HB3 MET 126 - HB2 ASP- 82 70.30 +/-19.08 0.000% * 0.3887% (0.14 0.02 0.02) = 0.000% HB VAL 122 - HB2 ASP- 82 61.54 +/-14.61 0.000% * 1.5281% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3737 (0.28, 2.91, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3738 (0.28, 2.76, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.327, support = 0.0187, residual support = 0.0187: QG1 VAL 122 - HB3 ASP- 115 15.24 +/- 1.88 93.603% * 48.8891% (0.35 0.02 0.02) = 93.332% kept QD2 LEU 23 - HB3 ASP- 115 27.74 +/- 5.88 6.397% * 51.1109% (0.37 0.02 0.02) = 6.668% Distance limit 5.35 A violated in 20 structures by 9.90 A, eliminated. Peak unassigned. Peak 3745 (0.93, 1.62, 41.87 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 5.29, residual support = 111.7: * O HG12 ILE 68 - HB ILE 68 3.03 +/- 0.00 88.972% * 97.3964% (0.99 5.29 111.75) = 99.984% kept QG2 VAL 73 - HB ILE 68 5.21 +/- 1.05 5.867% * 0.1382% (0.37 0.02 22.80) = 0.009% QD1 LEU 67 - HB ILE 68 5.01 +/- 0.37 4.841% * 0.1137% (0.31 0.02 34.37) = 0.006% QG2 VAL 40 - HB ILE 68 8.73 +/- 0.29 0.160% * 0.0729% (0.20 0.02 0.02) = 0.000% QG1 VAL 47 - HB ILE 68 9.66 +/- 0.32 0.087% * 0.0918% (0.25 0.02 0.02) = 0.000% QD1 LEU 17 - HB ILE 68 12.39 +/- 0.34 0.019% * 0.3195% (0.86 0.02 0.02) = 0.000% QG2 VAL 80 - HB ILE 68 12.84 +/- 0.54 0.016% * 0.3484% (0.94 0.02 0.02) = 0.000% QG2 VAL 62 - HB ILE 68 13.17 +/- 0.44 0.013% * 0.1793% (0.48 0.02 0.02) = 0.000% QG2 ILE 29 - HB ILE 68 12.98 +/- 0.30 0.015% * 0.1256% (0.34 0.02 0.02) = 0.000% QG1 VAL 105 - HB ILE 68 15.48 +/- 0.88 0.005% * 0.3076% (0.83 0.02 0.02) = 0.000% QG2 VAL 105 - HB ILE 68 17.11 +/- 1.25 0.003% * 0.3303% (0.89 0.02 0.02) = 0.000% QG2 VAL 87 - HB ILE 68 19.35 +/- 0.57 0.001% * 0.0729% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB ILE 68 31.60 +/- 4.65 0.000% * 0.3651% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB ILE 68 44.69 +/-11.12 0.000% * 0.1382% (0.37 0.02 0.02) = 0.000% Distance limit 4.74 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 = 0.712, support = 3.72, residual support = 40.2: * O HN ASP- 28 - HB2 ASP- 28 3.76 +/- 0.15 99.660% * 98.1674% (0.71 3.72 40.21) = 99.998% kept HN VAL 99 - HB2 ASP- 28 10.00 +/- 0.31 0.296% * 0.4706% (0.63 0.02 0.02) = 0.001% HN ALA 91 - HB2 ASP- 28 15.27 +/- 0.93 0.024% * 0.7274% (0.98 0.02 0.02) = 0.000% HN ASN 89 - HB2 ASP- 28 16.85 +/- 1.92 0.016% * 0.2481% (0.33 0.02 0.02) = 0.000% HN ASN 76 - HB2 ASP- 28 20.73 +/- 0.41 0.004% * 0.2245% (0.30 0.02 0.02) = 0.000% HN GLY 114 - HB2 ASP- 28 37.89 +/- 6.15 0.000% * 0.1620% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.879, support = 4.88, residual support = 28.8: * HN ILE 29 - HB2 ASP- 28 2.87 +/- 0.45 99.240% * 99.7779% (0.88 4.88 28.84) = 99.998% kept HN LEU 23 - HB2 ASP- 28 7.23 +/- 0.41 0.760% * 0.2221% (0.48 0.02 1.26) = 0.002% Distance limit 5.50 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 = 0.879, support = 4.88, residual support = 28.8: * HN ILE 29 - HB3 ASP- 28 3.37 +/- 0.61 97.817% * 99.7779% (0.88 4.88 28.84) = 99.995% kept HN LEU 23 - HB3 ASP- 28 7.10 +/- 0.51 2.183% * 0.2221% (0.48 0.02 1.26) = 0.005% Distance limit 5.50 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 = 0.0757, support = 3.36, residual support = 18.9: * HN GLU- 18 - HB3 LEU 17 4.15 +/- 0.05 40.506% * 60.8167% (0.15 6.54 36.81) = 51.379% kept HN GLU- 10 - HB3 LEU 17 3.85 +/- 0.77 59.494% * 39.1833% (0.27 2.34 6.68) = 48.621% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3751 (8.52, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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) Peak 3753 (7.83, 3.98, 45.56 ppm): 6 chemical-shift based assignments, quality = 0.154, support = 2.74, residual support = 15.7: * O HN ALA 93 - HA1 GLY 92 3.42 +/- 0.04 99.998% * 95.3389% (0.15 2.74 15.69) = 100.000% kept HN LYS+ 55 - HA1 GLY 92 24.83 +/- 1.28 0.001% * 1.5171% (0.34 0.02 0.02) = 0.000% HN LYS+ 63 - HA1 GLY 92 31.40 +/- 0.56 0.000% * 2.4518% (0.54 0.02 0.02) = 0.000% HN LYS+ 63 - HA1 GLY 114 31.09 +/- 5.23 0.000% * 0.3638% (0.08 0.02 0.02) = 0.000% HN LYS+ 55 - HA1 GLY 114 30.08 +/- 6.42 0.001% * 0.2251% (0.05 0.02 0.02) = 0.000% HN ALA 93 - HA1 GLY 114 50.78 +/- 7.35 0.000% * 0.1032% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3754 (7.83, 3.82, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.176, support = 2.49, residual support = 15.7: * O HN ALA 93 - HA2 GLY 92 3.28 +/- 0.05 99.999% * 95.6181% (0.18 2.49 15.69) = 100.000% kept HN LYS+ 55 - HA2 GLY 92 26.36 +/- 1.29 0.000% * 1.6750% (0.38 0.02 0.02) = 0.000% HN LYS+ 63 - HA2 GLY 92 32.40 +/- 0.54 0.000% * 2.7069% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3755 (8.46, 3.82, 45.56 ppm): 7 chemical-shift based assignments, quality = 0.549, support = 2.21, residual support = 8.85: * O HN GLY 92 - HA2 GLY 92 2.90 +/- 0.02 99.962% * 96.9316% (0.55 2.21 8.85) = 100.000% kept HN GLU- 18 - HA2 GLY 92 11.55 +/- 0.82 0.028% * 0.4151% (0.26 0.02 0.02) = 0.000% HN GLU- 10 - HA2 GLY 92 14.87 +/- 2.05 0.009% * 0.2518% (0.16 0.02 0.02) = 0.000% HN LEU 74 - HA2 GLY 92 22.57 +/- 0.58 0.000% * 0.7331% (0.46 0.02 0.02) = 0.000% HN ARG+ 53 - HA2 GLY 92 23.77 +/- 1.38 0.000% * 0.1366% (0.09 0.02 0.02) = 0.000% HN GLU- 107 - HA2 GLY 92 42.47 +/- 2.63 0.000% * 1.0007% (0.63 0.02 0.02) = 0.000% HN LYS+ 113 - HA2 GLY 92 49.57 +/- 6.96 0.000% * 0.5312% (0.33 0.02 0.02) = 0.000% Distance limit 5.05 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 = 3.61, residual support = 14.4: * O HN LYS+ 72 - HA1 GLY 71 3.23 +/- 0.09 99.995% * 99.4829% (0.38 3.61 14.44) = 100.000% kept HN LEU 43 - HA1 GLY 71 17.05 +/- 0.23 0.005% * 0.5171% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3757 (7.34, 7.34, 45.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3758 (7.15, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3759 (9.51, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3760 (8.26, 1.21, 46.81 ppm): 8 chemical-shift based assignments, quality = 0.45, support = 5.03, residual support = 129.1: * O HN LEU 67 - HB2 LEU 67 2.46 +/- 0.19 99.976% * 96.9003% (0.45 5.03 129.12) = 100.000% kept HN LYS+ 81 - HB2 LEU 67 11.90 +/- 0.57 0.008% * 0.3857% (0.45 0.02 0.02) = 0.000% HN SER 49 - HB2 LEU 67 11.61 +/- 0.60 0.011% * 0.2038% (0.24 0.02 0.02) = 0.000% HN GLY 58 - HB2 LEU 67 14.45 +/- 0.90 0.003% * 0.3014% (0.35 0.02 0.02) = 0.000% HN THR 106 - HB2 LEU 67 19.97 +/- 1.33 0.000% * 0.7265% (0.85 0.02 0.02) = 0.000% HN GLU- 12 - HB2 LEU 67 22.75 +/- 1.46 0.000% * 0.4742% (0.55 0.02 0.02) = 0.000% HN ASN 89 - HB2 LEU 67 23.42 +/- 1.40 0.000% * 0.2751% (0.32 0.02 0.02) = 0.000% HN ASP- 115 - HB2 LEU 67 37.85 +/- 6.82 0.000% * 0.7330% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3761 (8.87, 1.21, 46.81 ppm): 2 chemical-shift based assignments, quality = 0.742, support = 5.03, residual support = 34.4: * HN ILE 68 - HB2 LEU 67 4.42 +/- 0.07 99.959% * 99.6183% (0.74 5.03 34.37) = 100.000% kept HN ASP- 36 - HB2 LEU 67 16.26 +/- 0.33 0.041% * 0.3817% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.58, residual support = 129.1: * O HN LEU 67 - HB3 LEU 67 2.99 +/- 0.27 99.928% * 96.6118% (0.46 4.58 129.12) = 100.000% kept HN LYS+ 81 - HB3 LEU 67 11.10 +/- 0.51 0.048% * 0.4216% (0.46 0.02 0.02) = 0.000% HN SER 49 - HB3 LEU 67 12.98 +/- 0.40 0.016% * 0.2228% (0.25 0.02 0.02) = 0.000% HN GLY 58 - HB3 LEU 67 15.85 +/- 0.85 0.005% * 0.3294% (0.36 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 67 21.22 +/- 1.58 0.001% * 0.7942% (0.88 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LEU 67 22.67 +/- 1.63 0.001% * 0.5183% (0.57 0.02 0.02) = 0.000% HN ASN 89 - HB3 LEU 67 22.78 +/- 1.30 0.001% * 0.3007% (0.33 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LEU 67 39.17 +/- 7.19 0.000% * 0.8013% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.358, support = 2.15, residual support = 21.4: * O T HG2 PRO 112 - HD2 PRO 112 2.30 +/- 0.00 95.925% * 86.2229% (0.36 2.15 21.41) = 99.970% kept O HB3 PRO 112 - HD2 PRO 112 4.03 +/- 0.04 3.317% * 0.7427% (0.33 0.02 21.41) = 0.030% HG3 GLU- 10 - HD2 PRO 31 7.00 +/- 2.13 0.460% * 0.0420% (0.02 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 31 7.87 +/- 1.80 0.221% * 0.0644% (0.03 0.02 0.02) = 0.000% HG3 GLU- 107 - HD2 PRO 104 12.17 +/- 0.90 0.005% * 0.6669% (0.30 0.02 0.02) = 0.000% HG3 GLU- 107 - HD2 PRO 112 14.83 +/- 2.60 0.005% * 0.6585% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 112 16.89 +/- 2.76 0.003% * 0.8061% (0.36 0.02 0.02) = 0.000% HG3 GLN 16 - HD2 PRO 31 8.10 +/- 0.49 0.054% * 0.0373% (0.02 0.02 0.02) = 0.000% HG3 GLU- 54 - HD2 PRO 31 11.92 +/- 1.16 0.006% * 0.1637% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 104 15.60 +/- 1.67 0.001% * 0.4054% (0.18 0.02 0.02) = 0.000% HG3 GLU- 75 - HD2 PRO 104 18.51 +/- 1.81 0.000% * 0.8163% (0.37 0.02 0.02) = 0.000% HB VAL 80 - HD2 PRO 31 15.83 +/- 0.46 0.001% * 0.1883% (0.08 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 104 23.27 +/- 4.12 0.000% * 0.8109% (0.36 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 104 23.38 +/- 3.89 0.000% * 0.7521% (0.34 0.02 0.02) = 0.000% HG3 GLU- 54 - HD2 PRO 104 22.25 +/- 2.01 0.000% * 0.7224% (0.32 0.02 0.02) = 0.000% HB VAL 80 - HD2 PRO 104 25.55 +/- 1.94 0.000% * 0.8310% (0.37 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 104 19.32 +/- 1.67 0.000% * 0.1285% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 104 34.95 +/- 8.21 0.000% * 0.8163% (0.37 0.02 0.02) = 0.000% HG3 GLU- 54 - HD2 PRO 112 29.76 +/- 5.29 0.000% * 0.7134% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 31 19.60 +/- 0.55 0.000% * 0.0918% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 112 28.98 +/- 4.11 0.000% * 0.4003% (0.18 0.02 0.02) = 0.000% HG3 GLU- 75 - HD2 PRO 31 24.26 +/- 0.93 0.000% * 0.1850% (0.08 0.02 0.02) = 0.000% HG3 GLU- 75 - HD2 PRO 112 33.45 +/- 4.72 0.000% * 0.8061% (0.36 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 31 18.80 +/- 0.73 0.000% * 0.0291% (0.01 0.02 0.02) = 0.000% HB VAL 80 - HD2 PRO 112 37.65 +/- 4.32 0.000% * 0.8206% (0.37 0.02 0.02) = 0.000% HG3 GLU- 10 - HD2 PRO 104 30.41 +/- 3.26 0.000% * 0.1854% (0.08 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 112 29.48 +/- 4.38 0.000% * 0.1269% (0.06 0.02 0.02) = 0.000% HG3 GLN 16 - HD2 PRO 104 29.60 +/- 2.23 0.000% * 0.1648% (0.07 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 104 32.88 +/- 2.09 0.000% * 0.2841% (0.13 0.02 0.02) = 0.000% HG3 GLU- 107 - HD2 PRO 31 33.33 +/- 4.37 0.000% * 0.1511% (0.07 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 31 36.89 +/- 5.85 0.000% * 0.1837% (0.08 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 31 37.30 +/- 6.47 0.000% * 0.1704% (0.08 0.02 0.02) = 0.000% HG3 GLU- 10 - HD2 PRO 112 38.18 +/- 5.97 0.000% * 0.1831% (0.08 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 112 40.94 +/- 5.65 0.000% * 0.2805% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 31 44.26 +/- 9.12 0.000% * 0.1850% (0.08 0.02 0.02) = 0.000% HG3 GLN 16 - HD2 PRO 112 39.10 +/- 5.03 0.000% * 0.1628% (0.07 0.02 0.02) = 0.000% Distance limit 5.34 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 = 0.895, support = 1.36, residual support = 3.46: HB3 LEU 17 - HD3 PRO 31 4.95 +/- 0.07 77.041% * 93.5827% (0.90 1.37 3.48) = 99.567% kept QB ALA 11 - HD3 PRO 31 7.04 +/- 1.87 22.706% * 1.3674% (0.90 0.02 0.02) = 0.429% * T HB3 LYS+ 20 - HD3 PRO 31 13.53 +/- 0.36 0.189% * 1.3827% (0.91 0.02 0.02) = 0.004% QG2 THR 39 - HD3 PRO 31 17.77 +/- 0.22 0.036% * 0.7898% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 81 - HD3 PRO 31 21.48 +/- 0.83 0.012% * 1.2878% (0.85 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 31 24.08 +/- 0.80 0.006% * 1.0661% (0.70 0.02 0.02) = 0.000% HG13 ILE 68 - HD3 PRO 31 21.91 +/- 0.67 0.010% * 0.5236% (0.34 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 3769 (1.36, 3.58, 50.95 ppm): 14 chemical-shift based assignments, quality = 0.943, support = 1.37, residual support = 3.46: HB3 LEU 17 - HD2 PRO 31 4.37 +/- 0.16 71.370% * 92.2222% (0.95 1.38 3.48) = 99.424% kept QB ALA 11 - HD2 PRO 31 6.00 +/- 1.86 28.407% * 1.3361% (0.95 0.02 0.02) = 0.573% * HB3 LYS+ 20 - HD2 PRO 31 12.61 +/- 0.38 0.123% * 1.3511% (0.96 0.02 0.02) = 0.003% QG2 THR 39 - HD2 PRO 31 18.35 +/- 0.21 0.013% * 0.7717% (0.55 0.02 0.02) = 0.000% HG13 ILE 68 - HD2 PRO 104 14.99 +/- 1.77 0.062% * 0.1014% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 81 - HD2 PRO 31 21.88 +/- 0.82 0.005% * 1.2583% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD2 PRO 31 23.98 +/- 0.77 0.003% * 1.0417% (0.74 0.02 0.02) = 0.000% HG13 ILE 68 - HD2 PRO 31 21.49 +/- 0.65 0.005% * 0.5116% (0.36 0.02 0.02) = 0.000% QG2 THR 39 - HD2 PRO 104 21.90 +/- 1.48 0.005% * 0.1529% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 20 - HD2 PRO 104 24.31 +/- 1.59 0.003% * 0.2677% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD2 PRO 104 26.17 +/- 2.30 0.002% * 0.2064% (0.15 0.02 0.02) = 0.000% QB ALA 11 - HD2 PRO 104 27.46 +/- 2.27 0.001% * 0.2647% (0.19 0.02 0.02) = 0.000% HB3 LEU 17 - HD2 PRO 104 28.33 +/- 1.42 0.001% * 0.2647% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 81 - HD2 PRO 104 30.20 +/- 1.68 0.001% * 0.2493% (0.18 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.09 A violated in 0 structures by 0.00 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 = 0.15, support = 0.0194, residual support = 0.0194: HA LEU 43 - HD3 PRO 31 13.97 +/- 0.34 98.724% * 30.6236% (0.15 0.02 0.02) = 97.155% kept HD3 PRO 104 - HD3 PRO 31 29.04 +/- 1.04 1.276% * 69.3764% (0.35 0.02 0.02) = 2.845% Distance limit 4.25 A violated in 20 structures by 9.72 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 = 0.63, support = 2.0, residual support = 3.5: * HH2 TRP 51 - QD1 ILE 101 2.64 +/- 0.13 99.907% * 98.5682% (0.63 2.00 3.50) = 99.999% kept HN TRP 51 - QD1 ILE 101 8.51 +/- 0.33 0.093% * 1.4318% (0.91 0.02 3.50) = 0.001% Distance limit 5.50 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 = 0.482, support = 1.84, residual support = 17.0: HN VAL 65 - QD1 ILE 101 4.33 +/- 0.25 99.966% * 98.2355% (0.48 1.84 17.01) = 100.000% kept HN ASP- 82 - QD1 ILE 101 16.64 +/- 0.27 0.033% * 0.6940% (0.31 0.02 0.02) = 0.000% HD22 ASN 119 - QD1 ILE 101 34.82 +/- 7.43 0.001% * 1.0704% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3777 (8.74, 0.55, 10.88 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 5.95, residual support = 152.4: * HN ILE 101 - QD1 ILE 101 2.87 +/- 0.15 99.573% * 99.3795% (0.91 5.95 152.44) = 99.999% kept HN GLU- 56 - QD1 ILE 101 8.50 +/- 0.92 0.191% * 0.3319% (0.91 0.02 0.02) = 0.001% HN VAL 62 - QD1 ILE 101 8.07 +/- 0.20 0.215% * 0.1501% (0.41 0.02 0.02) = 0.000% HN VAL 40 - QD1 ILE 101 12.48 +/- 0.20 0.015% * 0.0453% (0.12 0.02 0.02) = 0.000% HN PHE 34 - QD1 ILE 101 15.05 +/- 0.26 0.005% * 0.0931% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.2, residual support = 30.4: * HN GLN 102 - QD1 ILE 101 4.10 +/- 0.07 99.989% * 99.8814% (0.92 4.20 30.40) = 100.000% kept HN ASP- 36 - QD1 ILE 101 18.82 +/- 0.25 0.011% * 0.1186% (0.23 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 3779 (9.10, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 3.74, residual support = 8.56: HN LYS+ 66 - QD1 ILE 101 2.86 +/- 0.17 99.951% * 99.6052% (0.34 3.74 8.56) = 100.000% kept HN GLU- 54 - QD1 ILE 101 10.49 +/- 0.54 0.049% * 0.3948% (0.25 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 3780 (8.82, 4.39, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.755, support = 3.28, residual support = 21.0: * O HN ASN 57 - HA ASN 57 2.45 +/- 0.27 99.929% * 98.6501% (0.75 3.28 21.05) = 100.000% kept HN LYS+ 60 - HA ASN 57 8.47 +/- 0.56 0.071% * 0.6929% (0.87 0.02 0.02) = 0.000% HN LYS+ 32 - HA ASN 57 20.72 +/- 1.88 0.000% * 0.6569% (0.82 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.755, support = 2.86, residual support = 15.1: * O HN GLY 58 - HA ASN 57 2.79 +/- 0.58 99.748% * 95.2117% (0.75 2.86 15.07) = 99.998% kept HN VAL 105 - HA ASN 57 12.08 +/- 3.92 0.167% * 0.5868% (0.66 0.02 0.02) = 0.001% HN SER 49 - HA ASN 57 10.73 +/- 2.46 0.051% * 0.7410% (0.84 0.02 0.02) = 0.000% HN THR 106 - HA ASN 57 14.41 +/- 3.27 0.024% * 0.1710% (0.19 0.02 0.02) = 0.000% HN LEU 67 - HA ASN 57 16.57 +/- 0.87 0.004% * 0.5868% (0.66 0.02 0.02) = 0.000% HN GLU- 45 - HA ASN 57 15.43 +/- 1.57 0.005% * 0.4040% (0.46 0.02 0.02) = 0.000% HN ALA 11 - HA ASN 57 22.40 +/- 3.68 0.001% * 0.4657% (0.53 0.02 0.02) = 0.000% HN GLU- 12 - HA ASN 57 24.19 +/- 2.83 0.000% * 0.4967% (0.56 0.02 0.02) = 0.000% HN LYS+ 81 - HA ASN 57 25.88 +/- 1.52 0.000% * 0.5868% (0.66 0.02 0.02) = 0.000% HN VAL 94 - HA ASN 57 27.41 +/- 1.18 0.000% * 0.6149% (0.70 0.02 0.02) = 0.000% HN ASP- 115 - HA ASN 57 27.54 +/- 5.34 0.000% * 0.1345% (0.15 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 3782 (4.39, 4.39, 54.16 ppm): 1 diagonal assignment: * HA ASN 57 - HA ASN 57 (0.82) kept Peak 3783 (4.13, 0.80, 12.73 ppm): 9 chemical-shift based assignments, quality = 0.556, support = 0.0141, residual support = 0.0141: HA2 GLY 71 - QD1 ILE 100 8.98 +/- 0.96 51.377% * 14.7042% (0.79 0.02 0.02) = 70.597% kept HA ALA 70 - QD1 ILE 100 10.04 +/- 1.00 26.082% * 4.5789% (0.25 0.02 0.02) = 11.160% HA ARG+ 53 - QD1 ILE 100 14.58 +/- 0.73 3.422% * 18.3226% (0.98 0.02 0.02) = 5.859% HA LYS+ 63 - QD1 ILE 100 11.53 +/- 0.68 13.077% * 4.0883% (0.22 0.02 0.02) = 4.996% HA THR 46 - QD1 ILE 100 14.31 +/- 0.61 3.234% * 10.3965% (0.56 0.02 0.02) = 3.142% HB3 SER 49 - QD1 ILE 100 15.76 +/- 0.51 1.857% * 17.4958% (0.94 0.02 0.02) = 3.036% HA LYS+ 110 - QD1 ILE 100 22.41 +/- 3.45 0.699% * 15.9289% (0.85 0.02 0.02) = 1.040% HB2 SER 88 - QD1 ILE 100 24.87 +/- 1.41 0.121% * 10.3965% (0.56 0.02 0.02) = 0.117% HA VAL 87 - QD1 ILE 100 24.37 +/- 0.92 0.131% * 4.0883% (0.22 0.02 0.02) = 0.050% Distance limit 5.50 A violated in 20 structures by 3.48 A, eliminated. Peak unassigned. Peak 3784 (4.79, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.788, support = 0.237, residual support = 0.237: HA LEU 23 - QD1 ILE 100 4.70 +/- 0.61 99.751% * 87.1241% (0.79 0.24 0.24) = 99.989% kept HB THR 39 - QD1 ILE 100 15.80 +/- 1.00 0.129% * 3.1298% (0.34 0.02 0.02) = 0.005% HA GLU- 18 - QD1 ILE 100 16.22 +/- 0.79 0.082% * 3.4436% (0.37 0.02 0.02) = 0.003% HA ASN 15 - QD1 ILE 100 18.18 +/- 1.05 0.039% * 6.3026% (0.68 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 1 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3785 (8.34, 0.80, 12.73 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 3.61, residual support = 15.8: * HN VAL 99 - QD1 ILE 100 3.71 +/- 0.68 97.279% * 86.9106% (0.15 3.61 15.83) = 99.949% kept HN ALA 103 - QD1 ILE 100 8.72 +/- 0.52 1.243% * 2.3862% (0.75 0.02 0.02) = 0.035% HN GLY 71 - QD1 ILE 100 8.01 +/- 0.99 1.220% * 0.6952% (0.22 0.02 0.02) = 0.010% HN GLU- 50 - QD1 ILE 100 12.80 +/- 0.47 0.082% * 2.9537% (0.93 0.02 0.02) = 0.003% HN ASN 76 - QD1 ILE 100 12.70 +/- 1.05 0.128% * 1.2837% (0.40 0.02 0.02) = 0.002% HN GLU- 109 - QD1 ILE 100 20.16 +/- 2.84 0.018% * 2.6081% (0.82 0.02 0.02) = 0.001% HN LYS+ 108 - QD1 ILE 100 18.63 +/- 2.50 0.024% * 1.5198% (0.48 0.02 0.02) = 0.000% HN GLY 114 - QD1 ILE 100 27.79 +/- 5.32 0.006% * 1.6428% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3786 (8.74, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.822, support = 4.08, residual support = 23.3: * HN ILE 101 - QD1 ILE 100 3.93 +/- 0.38 99.715% * 98.7642% (0.82 4.08 23.34) = 99.999% kept HN GLU- 56 - QD1 ILE 100 11.77 +/- 1.34 0.172% * 0.4643% (0.79 0.02 0.02) = 0.001% HN VAL 62 - QD1 ILE 100 13.22 +/- 0.63 0.090% * 0.4432% (0.75 0.02 0.02) = 0.000% HN PHE 34 - QD1 ILE 100 16.62 +/- 0.84 0.023% * 0.3283% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3788 (8.87, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.949, support = 0.02, residual support = 0.02: HN ILE 68 - QD1 ILE 100 5.50 +/- 0.97 99.952% * 58.4191% (0.95 0.02 0.02) = 99.966% kept HN ASP- 36 - QD1 ILE 100 20.34 +/- 0.90 0.048% * 41.5809% (0.68 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 11 structures by 0.42 A, eliminated. Peak unassigned. Peak 3789 (9.28, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.773, support = 0.0196, residual support = 0.233: HN LEU 23 - QD1 ILE 100 6.51 +/- 0.62 96.106% * 68.0871% (0.79 0.02 0.24) = 98.136% kept HN ILE 29 - QD1 ILE 100 11.26 +/- 0.59 3.894% * 31.9129% (0.37 0.02 0.02) = 1.864% Distance limit 5.40 A violated in 19 structures by 1.11 A, eliminated. Peak unassigned. Peak 3790 (8.24, 0.40, 14.05 ppm): 11 chemical-shift based assignments, quality = 0.911, support = 5.37, residual support = 50.4: * HN SER 49 - QD1 ILE 48 4.36 +/- 0.17 42.543% * 97.5478% (0.91 5.38 50.43) = 99.879% kept HN GLU- 45 - QD1 ILE 48 4.17 +/- 0.25 55.560% * 0.0778% (0.20 0.02 21.56) = 0.104% HN GLY 58 - QD1 ILE 48 8.46 +/- 0.85 1.022% * 0.3896% (0.98 0.02 0.02) = 0.010% HN LEU 67 - QD1 ILE 48 8.80 +/- 0.65 0.649% * 0.3922% (0.99 0.02 0.02) = 0.006% HN VAL 105 - QD1 ILE 48 12.40 +/- 1.64 0.114% * 0.1475% (0.37 0.02 0.02) = 0.000% HN THR 106 - QD1 ILE 48 13.50 +/- 1.87 0.068% * 0.2225% (0.56 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 ILE 48 14.58 +/- 0.34 0.031% * 0.3922% (0.99 0.02 0.02) = 0.000% HN GLU- 12 - QD1 ILE 48 21.52 +/- 1.19 0.003% * 0.3794% (0.95 0.02 0.02) = 0.000% HN VAL 94 - QD1 ILE 48 20.61 +/- 0.63 0.004% * 0.1616% (0.41 0.02 0.02) = 0.000% HN ALA 11 - QD1 ILE 48 19.74 +/- 1.12 0.005% * 0.0980% (0.25 0.02 0.02) = 0.000% HN ASP- 115 - QD1 ILE 48 26.89 +/- 4.34 0.002% * 0.1913% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3791 (3.16, 0.73, 14.31 ppm): 6 chemical-shift based assignments, quality = 0.273, support = 2.94, residual support = 47.7: * T HB3 HIS+ 98 - QD1 ILE 68 3.57 +/- 0.61 99.431% * 98.1374% (0.27 2.94 47.72) = 99.999% kept HE3 LYS+ 72 - QD1 ILE 68 9.33 +/- 0.75 0.520% * 0.1396% (0.06 0.02 7.16) = 0.001% HB3 PHE 34 - QD1 ILE 68 15.43 +/- 1.02 0.022% * 0.8618% (0.35 0.02 0.02) = 0.000% HD3 ARG+ 84 - QD1 ILE 68 16.43 +/- 1.00 0.015% * 0.5428% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 108 - QD1 ILE 68 21.56 +/- 3.35 0.008% * 0.1592% (0.07 0.02 0.02) = 0.000% HE3 LYS+ 117 - QD1 ILE 68 36.11 +/- 9.47 0.003% * 0.1592% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3792 (3.18, 0.69, 14.32 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 2.23, residual support = 29.0: * HB3 PHE 34 - QD1 ILE 19 4.42 +/- 0.25 64.327% * 98.7984% (0.79 2.25 29.22) = 99.394% kept HD3 ARG+ 84 - QD1 ILE 19 4.97 +/- 0.79 35.607% * 1.0877% (0.98 0.02 0.02) = 0.606% HB3 PHE 34 - QD1 ILE 68 15.43 +/- 1.02 0.041% * 0.0509% (0.05 0.02 0.02) = 0.000% HD3 ARG+ 84 - QD1 ILE 68 16.43 +/- 1.00 0.026% * 0.0630% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.826, support = 2.22, residual support = 29.2: * HB2 PHE 34 - QD1 ILE 19 3.01 +/- 0.33 99.728% * 96.8835% (0.83 2.22 29.22) = 99.998% kept T HE3 LYS+ 20 - QD1 ILE 19 8.83 +/- 0.57 0.207% * 1.0259% (0.97 0.02 28.72) = 0.002% HB2 ASP- 25 - QD1 ILE 19 16.64 +/- 0.79 0.005% * 0.9662% (0.91 0.02 0.02) = 0.000% HE3 LYS+ 20 - QD1 ILE 68 12.37 +/- 1.12 0.029% * 0.0594% (0.06 0.02 0.02) = 0.000% HB2 ASP- 25 - QD1 ILE 68 12.83 +/- 0.62 0.020% * 0.0559% (0.05 0.02 0.02) = 0.000% HB2 PHE 34 - QD1 ILE 68 14.93 +/- 0.96 0.008% * 0.0506% (0.05 0.02 0.02) = 0.000% HG2 MET 118 - QD1 ILE 19 41.54 +/- 8.75 0.000% * 0.7600% (0.72 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 19 32.55 +/- 4.49 0.000% * 0.1460% (0.14 0.02 0.02) = 0.000% HG2 MET 118 - QD1 ILE 68 37.77 +/- 9.81 0.000% * 0.0440% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 68 27.13 +/- 5.64 0.002% * 0.0085% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.969, support = 0.75, residual support = 2.25: HB VAL 80 - QD1 ILE 19 3.90 +/- 0.64 95.634% * 83.0242% (0.97 0.75 2.25) = 99.974% kept HG3 GLN 16 - QD1 ILE 19 8.80 +/- 0.91 1.100% * 0.5632% (0.25 0.02 0.02) = 0.008% HG3 GLU- 10 - QD1 ILE 19 10.85 +/- 1.98 0.568% * 0.6280% (0.27 0.02 0.02) = 0.004% HB3 ASN 15 - QD1 ILE 19 11.36 +/- 1.31 0.381% * 0.9286% (0.41 0.02 0.02) = 0.004% HB2 LYS+ 44 - QD1 ILE 19 11.52 +/- 0.66 0.223% * 0.9286% (0.41 0.02 0.02) = 0.003% HG3 GLU- 75 - QD1 ILE 19 12.94 +/- 0.77 0.095% * 2.1366% (0.94 0.02 0.02) = 0.003% HG3 GLU- 54 - QD1 ILE 19 15.16 +/- 1.14 0.050% * 2.0850% (0.91 0.02 0.02) = 0.001% HB3 GLU- 45 - QD1 ILE 19 11.67 +/- 0.77 0.212% * 0.4470% (0.20 0.02 0.02) = 0.001% HG3 GLU- 75 - QD1 ILE 68 9.94 +/- 0.73 0.519% * 0.1237% (0.05 0.02 0.02) = 0.001% T HB2 LYS+ 44 - QD1 ILE 68 9.47 +/- 0.99 0.868% * 0.0538% (0.02 0.02 0.02) = 0.001% HB VAL 80 - QD1 ILE 68 12.72 +/- 0.91 0.142% * 0.1282% (0.06 0.02 0.02) = 0.000% HG3 GLU- 54 - QD1 ILE 68 15.64 +/- 1.63 0.038% * 0.1207% (0.05 0.02 0.02) = 0.000% HG3 GLU- 107 - QD1 ILE 19 27.81 +/- 2.94 0.001% * 1.9593% (0.86 0.02 0.02) = 0.000% HB3 GLU- 45 - QD1 ILE 68 13.73 +/- 0.99 0.084% * 0.0259% (0.01 0.02 0.02) = 0.000% HG3 GLU- 107 - QD1 ILE 68 19.51 +/- 3.02 0.016% * 0.1134% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 19 32.55 +/- 4.49 0.001% * 2.2042% (0.96 0.02 0.02) = 0.000% HB3 PRO 112 - QD1 ILE 19 32.86 +/- 4.96 0.001% * 1.9083% (0.84 0.02 0.02) = 0.000% HG3 GLN 16 - QD1 ILE 68 16.47 +/- 1.39 0.025% * 0.0326% (0.01 0.02 0.02) = 0.000% HG3 GLU- 10 - QD1 ILE 68 18.70 +/- 1.98 0.019% * 0.0364% (0.02 0.02 0.02) = 0.000% HB3 PRO 112 - QD1 ILE 68 27.22 +/- 5.73 0.006% * 0.1105% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 68 27.13 +/- 5.64 0.004% * 0.1276% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD1 ILE 19 39.89 +/- 8.08 0.000% * 2.1366% (0.94 0.02 0.02) = 0.000% HB3 ASN 15 - QD1 ILE 68 19.85 +/- 1.12 0.009% * 0.0538% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD1 ILE 68 35.99 +/- 9.48 0.001% * 0.1237% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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 38.55 +/- 9.42 100.000% *100.0000% (0.31 0.02 0.02) = 100.000% kept Distance limit 5.02 A violated in 20 structures by 33.52 A, eliminated. Peak unassigned. Peak 3796 (1.38, 0.73, 14.31 ppm): 12 chemical-shift based assignments, quality = 0.423, support = 4.2, residual support = 111.7: * O HG13 ILE 68 - QD1 ILE 68 2.15 +/- 0.02 79.075% * 97.4400% (0.42 4.20 111.75) = 99.960% kept HG13 ILE 100 - QD1 ILE 68 3.27 +/- 1.11 20.611% * 0.1460% (0.13 0.02 0.02) = 0.039% HG LEU 67 - QD1 ILE 68 6.30 +/- 1.02 0.296% * 0.1316% (0.12 0.02 34.37) = 0.001% HB3 LYS+ 20 - QD1 ILE 68 10.54 +/- 0.68 0.006% * 0.2679% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 78 - QD1 ILE 68 11.31 +/- 0.51 0.004% * 0.4243% (0.39 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 68 12.64 +/- 0.57 0.002% * 0.4690% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD1 ILE 68 12.41 +/- 0.83 0.002% * 0.3061% (0.28 0.02 0.02) = 0.000% QB ALA 93 - QD1 ILE 68 14.59 +/- 0.50 0.001% * 0.1460% (0.13 0.02 0.02) = 0.000% QB ALA 11 - QD1 ILE 68 17.22 +/- 1.57 0.000% * 0.2870% (0.26 0.02 0.02) = 0.000% HB3 LEU 17 - QD1 ILE 68 16.50 +/- 0.89 0.000% * 0.1776% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 81 - QD1 ILE 68 16.25 +/- 0.98 0.000% * 0.1316% (0.12 0.02 0.02) = 0.000% QB ALA 37 - QD1 ILE 68 16.56 +/- 0.68 0.000% * 0.0730% (0.07 0.02 0.02) = 0.000% Distance limit 3.67 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 = 4.65, residual support = 111.8: * O HB ILE 68 - QD1 ILE 68 2.33 +/- 0.10 99.786% * 97.2664% (0.41 4.65 111.75) = 99.999% kept HG2 ARG+ 22 - QD1 ILE 68 7.12 +/- 0.54 0.132% * 0.2864% (0.28 0.02 0.02) = 0.000% HG12 ILE 101 - QD1 ILE 68 8.59 +/- 0.60 0.042% * 0.4272% (0.42 0.02 0.02) = 0.000% HG LEU 23 - QD1 ILE 68 9.77 +/- 1.08 0.022% * 0.4387% (0.43 0.02 0.02) = 0.000% HG LEU 43 - QD1 ILE 68 11.36 +/- 0.91 0.008% * 0.4187% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 ILE 68 12.22 +/- 0.55 0.005% * 0.3214% (0.31 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 68 15.11 +/- 1.01 0.001% * 0.1104% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 68 15.94 +/- 1.23 0.001% * 0.0683% (0.07 0.02 0.02) = 0.000% HG3 ARG+ 84 - QD1 ILE 68 16.69 +/- 0.89 0.001% * 0.0775% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 ILE 68 25.29 +/- 3.97 0.000% * 0.1661% (0.16 0.02 0.02) = 0.000% HB VAL 122 - QD1 ILE 68 43.33 +/-11.80 0.000% * 0.4187% (0.41 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3798 (2.20, 0.83, 15.60 ppm): 30 chemical-shift based assignments, quality = 0.193, support = 1.0, residual support = 2.83: HB2 GLU- 50 - QD1 ILE 29 3.54 +/- 0.31 49.018% * 43.8474% (0.37 1.91 5.41) = 52.230% kept HB2 PRO 52 - QD1 ILE 29 3.55 +/- 0.26 48.973% * 40.1127% (0.15 4.26 25.71) = 47.738% HB VAL 99 - QD1 ILE 29 6.64 +/- 0.31 1.239% * 0.7403% (0.60 0.02 0.02) = 0.022% HA1 GLY 58 - QD1 ILE 29 8.30 +/- 0.73 0.385% * 0.5941% (0.48 0.02 0.02) = 0.006% HG3 MET 97 - QD1 ILE 29 9.32 +/- 0.65 0.172% * 0.5941% (0.48 0.02 0.02) = 0.002% HG3 GLU- 18 - QG1 VAL 13 12.72 +/- 2.70 0.071% * 0.3730% (0.30 0.02 0.02) = 0.001% HG3 GLU- 18 - QD1 ILE 29 10.98 +/- 0.25 0.057% * 0.3767% (0.30 0.02 0.02) = 0.001% HB3 GLU- 75 - QD1 ILE 29 13.35 +/- 0.41 0.018% * 0.2453% (0.20 0.02 0.02) = 0.000% HB2 PRO 52 - QG1 VAL 13 13.81 +/- 2.03 0.023% * 0.1864% (0.15 0.02 0.02) = 0.000% HG2 GLN 102 - QD1 ILE 29 15.12 +/- 0.96 0.009% * 0.4163% (0.34 0.02 0.02) = 0.000% HG3 GLN 102 - QD1 ILE 29 14.70 +/- 0.82 0.011% * 0.2717% (0.22 0.02 0.02) = 0.000% HB3 PRO 104 - QD1 ILE 29 17.68 +/- 1.09 0.003% * 0.6910% (0.56 0.02 0.02) = 0.000% HB2 ASP- 82 - QD1 ILE 29 16.39 +/- 0.73 0.005% * 0.4581% (0.37 0.02 0.02) = 0.000% HB2 GLU- 50 - QG1 VAL 13 17.88 +/- 2.19 0.004% * 0.4535% (0.37 0.02 0.02) = 0.000% HG3 MET 97 - QG1 VAL 13 18.55 +/- 1.79 0.003% * 0.5882% (0.47 0.02 0.02) = 0.000% HB VAL 99 - QG1 VAL 13 18.89 +/- 1.32 0.002% * 0.7329% (0.59 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 29 26.02 +/- 4.24 0.001% * 1.2124% (0.98 0.02 0.02) = 0.000% HA1 GLY 58 - QG1 VAL 13 22.01 +/- 2.02 0.001% * 0.5882% (0.47 0.02 0.02) = 0.000% HB2 ASP- 82 - QG1 VAL 13 21.60 +/- 2.49 0.001% * 0.4535% (0.37 0.02 0.02) = 0.000% HG3 GLU- 109 - QD1 ILE 29 22.05 +/- 3.05 0.001% * 0.1883% (0.15 0.02 0.02) = 0.000% HB3 GLU- 75 - QG1 VAL 13 24.97 +/- 1.76 0.000% * 0.2429% (0.20 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 13 27.24 +/- 1.60 0.000% * 0.4122% (0.33 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 13 37.77 +/- 6.37 0.000% * 1.2003% (0.97 0.02 0.02) = 0.000% HB3 PRO 104 - QG1 VAL 13 30.78 +/- 1.15 0.000% * 0.6841% (0.55 0.02 0.02) = 0.000% HG3 GLN 102 - QG1 VAL 13 26.94 +/- 1.54 0.000% * 0.2690% (0.22 0.02 0.02) = 0.000% HG2 MET 126 - QD1 ILE 29 49.30 +/-11.70 0.000% * 1.2097% (0.98 0.02 0.02) = 0.000% HG2 MET 126 - QG1 VAL 13 57.57 +/-14.83 0.000% * 1.1977% (0.97 0.02 0.02) = 0.000% HG3 MET 126 - QD1 ILE 29 49.23 +/-11.58 0.000% * 0.7403% (0.60 0.02 0.02) = 0.000% HG3 MET 126 - QG1 VAL 13 57.52 +/-14.69 0.000% * 0.7329% (0.59 0.02 0.02) = 0.000% HG3 GLU- 109 - QG1 VAL 13 34.85 +/- 3.72 0.000% * 0.1864% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3799 (2.39, 0.83, 15.60 ppm): 8 chemical-shift based assignments, quality = 0.518, support = 3.22, residual support = 5.41: HB3 GLU- 50 - QD1 ILE 29 2.37 +/- 0.52 98.481% * 93.8955% (0.52 3.22 5.41) = 99.982% kept * HB3 ASP- 28 - QD1 ILE 29 6.23 +/- 0.53 1.493% * 1.0872% (0.97 0.02 28.84) = 0.018% HB3 ASP- 28 - QG1 VAL 13 10.90 +/- 1.02 0.021% * 1.0764% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 78 - QD1 ILE 29 16.08 +/- 0.48 0.002% * 0.9265% (0.82 0.02 0.02) = 0.000% HB3 GLU- 50 - QG1 VAL 13 16.65 +/- 2.15 0.002% * 0.5778% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 78 - QG1 VAL 13 24.04 +/- 2.29 0.000% * 0.9173% (0.81 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 29 26.02 +/- 4.24 0.000% * 0.7635% (0.68 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 13 37.77 +/- 6.37 0.000% * 0.7559% (0.67 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3800 (2.76, 0.83, 15.60 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 0.0152, residual support = 0.0152: HB2 ASN 119 - QD1 ILE 29 35.88 +/- 7.19 75.979% * 50.2500% (0.48 0.02 0.02) = 76.161% kept HB2 ASN 119 - QG1 VAL 13 45.04 +/-10.66 24.021% * 49.7500% (0.47 0.02 0.02) = 23.839% Distance limit 5.50 A violated in 20 structures by 30.38 A, eliminated. Peak unassigned. Peak 3801 (7.21, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.936, support = 4.45, residual support = 19.4: HN TRP 51 - QD1 ILE 29 4.17 +/- 0.21 89.206% * 98.8126% (0.94 4.45 19.38) = 99.951% kept * HH2 TRP 51 - QD1 ILE 29 6.01 +/- 0.23 10.762% * 0.3988% (0.84 0.02 19.38) = 0.049% HN TRP 51 - QG1 VAL 13 17.96 +/- 2.38 0.022% * 0.4153% (0.88 0.02 0.02) = 0.000% HH2 TRP 51 - QG1 VAL 13 19.56 +/- 1.32 0.010% * 0.3733% (0.79 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 0.895, support = 1.5, residual support = 38.0: * QD PHE 21 - QD1 ILE 29 3.88 +/- 0.28 85.993% * 94.0095% (0.90 1.50 37.99) = 99.911% kept HZ PHE 21 - QD1 ILE 29 5.82 +/- 0.41 8.749% * 0.4191% (0.30 0.02 37.99) = 0.045% HD22 ASN 15 - QG1 VAL 13 6.92 +/- 1.45 5.063% * 0.6686% (0.48 0.02 5.61) = 0.042% HD22 ASN 15 - QD1 ILE 29 12.54 +/- 1.67 0.120% * 0.7144% (0.51 0.02 0.02) = 0.001% QD PHE 21 - QG1 VAL 13 13.73 +/- 1.33 0.060% * 1.1731% (0.84 0.02 0.02) = 0.001% HZ PHE 21 - QG1 VAL 13 17.37 +/- 1.87 0.015% * 0.3922% (0.28 0.02 0.02) = 0.000% HD21 ASN 119 - QD1 ILE 29 36.74 +/- 7.24 0.000% * 1.3549% (0.97 0.02 0.02) = 0.000% HD21 ASN 119 - QG1 VAL 13 45.82 +/-10.69 0.000% * 1.2680% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3803 (6.74, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.842, support = 3.0, residual support = 19.4: * HZ3 TRP 51 - QD1 ILE 29 4.48 +/- 0.28 99.653% * 97.9469% (0.84 3.00 19.38) = 99.997% kept QE TYR 83 - QD1 ILE 29 12.06 +/- 0.60 0.291% * 0.7452% (0.96 0.02 0.02) = 0.002% QE TYR 83 - QG1 VAL 13 18.14 +/- 1.98 0.034% * 0.6975% (0.90 0.02 0.02) = 0.000% HZ3 TRP 51 - QG1 VAL 13 18.89 +/- 1.38 0.021% * 0.6104% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3804 (9.31, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 5.01, residual support = 65.5: * HN ILE 29 - QD1 ILE 29 3.94 +/- 0.17 95.543% * 99.3179% (0.67 5.01 65.51) = 99.992% kept HN LEU 23 - QD1 ILE 29 6.68 +/- 0.31 4.312% * 0.1606% (0.27 0.02 0.02) = 0.007% HN ILE 29 - QG1 VAL 13 12.42 +/- 1.09 0.119% * 0.3713% (0.62 0.02 0.02) = 0.000% HN LEU 23 - QG1 VAL 13 16.07 +/- 1.44 0.026% * 0.1503% (0.25 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 3805 (3.87, 0.72, 16.73 ppm): 10 chemical-shift based assignments, quality = 0.81, support = 2.25, residual support = 21.6: * HA GLU- 45 - QG2 ILE 48 4.31 +/- 0.24 99.780% * 94.2957% (0.81 2.25 21.56) = 99.998% kept HB3 SER 27 - QG2 ILE 48 13.68 +/- 1.28 0.120% * 0.8289% (0.80 0.02 0.02) = 0.001% HD3 PRO 35 - QG2 ILE 48 14.87 +/- 0.50 0.061% * 0.7336% (0.71 0.02 0.02) = 0.000% HB3 SER 77 - QG2 ILE 48 19.84 +/- 0.32 0.011% * 0.7064% (0.68 0.02 0.02) = 0.000% HB2 SER 85 - QG2 ILE 48 21.22 +/- 0.84 0.007% * 0.6772% (0.65 0.02 0.02) = 0.000% HA2 GLY 114 - QG2 ILE 48 24.32 +/- 4.48 0.007% * 0.7064% (0.68 0.02 0.02) = 0.000% HD2 PRO 86 - QG2 ILE 48 22.47 +/- 0.63 0.005% * 0.6141% (0.59 0.02 0.02) = 0.000% HD2 PRO 116 - QG2 ILE 48 26.19 +/- 4.42 0.003% * 0.6772% (0.65 0.02 0.02) = 0.000% HB3 SER 88 - QG2 ILE 48 24.65 +/- 1.58 0.003% * 0.6463% (0.62 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 ILE 48 28.93 +/- 5.54 0.002% * 0.1144% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3806 (4.06, 0.72, 16.73 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 3.61, residual support = 50.4: * HB2 SER 49 - QG2 ILE 48 3.76 +/- 0.40 79.338% * 98.2563% (0.77 3.62 50.43) = 99.937% kept T HB3 SER 49 - QG2 ILE 48 4.77 +/- 0.46 20.617% * 0.2361% (0.34 0.02 50.43) = 0.062% HB THR 38 - QG2 ILE 48 13.29 +/- 0.36 0.042% * 0.5731% (0.82 0.02 0.02) = 0.000% HB3 SER 85 - QG2 ILE 48 20.44 +/- 0.73 0.003% * 0.3715% (0.53 0.02 0.02) = 0.000% HA VAL 125 - QG2 ILE 48 41.95 +/- 9.20 0.000% * 0.5630% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3807 (7.05, 0.02, 16.81 ppm): 2 chemical-shift based assignments, quality = 0.91, support = 1.02, residual support = 4.04: * QE PHE 21 - QG2 ILE 19 2.60 +/- 0.59 91.803% * 98.3722% (0.91 1.02 4.05) = 99.852% kept QD TYR 83 - QG2 ILE 19 4.51 +/- 0.58 8.197% * 1.6278% (0.77 0.02 0.02) = 0.148% Distance limit 5.34 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 = 0.96, support = 2.43, residual support = 4.04: * QD PHE 21 - QG2 ILE 19 3.36 +/- 0.77 52.224% * 98.4868% (0.96 2.43 4.05) = 99.868% kept HZ PHE 21 - QG2 ILE 19 3.41 +/- 0.32 47.690% * 0.1420% (0.17 0.02 4.05) = 0.131% HD22 ASN 15 - QG2 ILE 19 12.78 +/- 1.91 0.086% * 0.5888% (0.70 0.02 0.02) = 0.001% HD21 ASN 119 - QG2 ILE 19 41.87 +/- 8.33 0.000% * 0.7825% (0.93 0.02 0.02) = 0.000% Distance limit 5.35 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 = 4.0, residual support = 25.2: * T HB THR 95 - QG2 ILE 19 2.83 +/- 0.64 99.797% * 98.8503% (0.73 4.00 25.19) = 99.999% kept HA THR 38 - QG2 ILE 19 9.27 +/- 0.29 0.147% * 0.3581% (0.53 0.02 0.02) = 0.001% HA1 GLY 92 - QG2 ILE 19 11.34 +/- 0.37 0.047% * 0.6569% (0.96 0.02 0.02) = 0.000% HA VAL 13 - QG2 ILE 19 15.02 +/- 0.89 0.008% * 0.1347% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3810 (4.81, 1.48, 17.39 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLU- 18 - QB ALA 70 12.83 +/- 0.41 34.955% * 30.6375% (0.88 0.02 0.02) = 36.030% HA LEU 23 - QB ALA 70 13.26 +/- 0.24 28.844% * 32.9687% (0.94 0.02 0.02) = 31.992% HB THR 39 - QB ALA 70 13.10 +/- 0.39 30.856% * 29.6331% (0.85 0.02 0.02) = 30.762% HA ASN 15 - QB ALA 70 17.94 +/- 1.37 5.345% * 6.7606% (0.19 0.02 0.02) = 1.216% Peak unassigned. Peak 3811 (4.99, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.967, support = 2.38, residual support = 4.66: * HA SER 69 - QB ALA 70 4.03 +/- 0.05 85.564% * 98.1989% (0.97 2.38 4.66) = 99.907% kept HA MET 97 - QB ALA 70 5.95 +/- 0.18 8.391% * 0.4709% (0.55 0.02 0.02) = 0.047% HA ILE 68 - QB ALA 70 6.28 +/- 0.14 6.029% * 0.6356% (0.75 0.02 0.02) = 0.046% HA PRO 31 - QB ALA 70 17.03 +/- 0.29 0.015% * 0.6947% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.97, residual support = 2.97: * HN LYS+ 72 - QB ALA 70 3.33 +/- 0.14 99.973% * 98.5232% (0.44 2.97 2.97) = 100.000% kept HN LEU 43 - QB ALA 70 13.32 +/- 0.26 0.025% * 1.1841% (0.78 0.02 0.02) = 0.000% HN MET 126 - QB ALA 70 55.40 +/-16.29 0.002% * 0.2926% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 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 = 16.3: * HN GLY 71 - QB ALA 70 3.74 +/- 0.06 99.991% * 99.2624% (0.90 3.88 16.30) = 100.000% kept HN ALA 103 - QB ALA 70 18.32 +/- 0.57 0.007% * 0.2080% (0.37 0.02 0.02) = 0.000% HN LYS+ 108 - QB ALA 70 28.42 +/- 3.01 0.001% * 0.3586% (0.63 0.02 0.02) = 0.000% HN GLU- 109 - QB ALA 70 30.05 +/- 3.56 0.001% * 0.1711% (0.30 0.02 0.02) = 0.000% Distance limit 5.25 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 = 2.98, residual support = 15.2: * O HN ALA 70 - QB ALA 70 2.90 +/- 0.05 99.998% * 98.6525% (0.37 2.98 15.19) = 100.000% kept HE1 TRP 51 - QB ALA 70 18.32 +/- 0.27 0.002% * 1.3475% (0.75 0.02 0.02) = 0.000% Distance limit 5.46 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 7.94 +/- 0.38 100.000% *100.0000% (0.67 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.44 A, eliminated. Peak unassigned. Peak 3816 (4.73, 0.94, 17.30 ppm): 5 chemical-shift based assignments, quality = 0.553, support = 2.75, residual support = 13.7: HA2 GLY 30 - QG2 ILE 29 3.71 +/- 0.30 88.694% * 97.5958% (0.55 2.75 13.73) = 99.862% kept HA LYS+ 20 - QG2 ILE 29 5.45 +/- 0.32 10.866% * 1.0874% (0.85 0.02 0.02) = 0.136% HA VAL 99 - QG2 ILE 29 9.70 +/- 0.29 0.288% * 0.2791% (0.22 0.02 0.02) = 0.001% HA THR 39 - QG2 ILE 29 11.53 +/- 0.27 0.102% * 0.6102% (0.48 0.02 0.02) = 0.001% HA THR 61 - QG2 ILE 29 13.07 +/- 0.39 0.049% * 0.4276% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 4.51, residual support = 82.6: * HN ILE 100 - QG2 ILE 100 3.65 +/- 0.41 100.000% *100.0000% (0.40 4.51 82.56) = 100.000% kept Distance limit 5.48 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 = 0.958, support = 2.44, residual support = 12.2: * HN SER 41 - QB ALA 42 4.20 +/- 0.05 99.057% * 98.5869% (0.96 2.44 12.18) = 99.997% kept HN SER 77 - QB ALA 42 10.29 +/- 0.21 0.466% * 0.4673% (0.55 0.02 0.02) = 0.002% HN ALA 33 - QB ALA 42 10.34 +/- 0.31 0.454% * 0.1838% (0.22 0.02 0.02) = 0.001% HN GLN 16 - QB ALA 42 16.99 +/- 0.44 0.023% * 0.7620% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.175, support = 0.018, residual support = 0.018: HB3 SER 85 - QB ALA 91 4.52 +/- 0.90 96.703% * 7.1774% (0.19 0.02 0.02) = 89.918% kept HB THR 95 - QB ALA 91 8.78 +/- 0.34 2.878% * 21.9976% (0.60 0.02 0.02) = 8.201% HA VAL 13 - QB ALA 91 13.32 +/- 2.46 0.357% * 36.2678% (0.98 0.02 0.02) = 1.679% T HA THR 38 - QB ALA 91 16.73 +/- 0.62 0.052% * 29.0410% (0.79 0.02 0.02) = 0.195% HB3 SER 49 - QB ALA 91 22.11 +/- 0.69 0.010% * 5.5162% (0.15 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 2 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 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 21.48 +/- 0.88 100.000% *100.0000% (0.31 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 15.98 A, eliminated. Peak unassigned. Peak 3822 (4.12, 0.91, 20.89 ppm): 18 chemical-shift based assignments, quality = 0.223, support = 1.93, residual support = 27.1: * O T HA LYS+ 110 - HG3 LYS+ 110 2.66 +/- 0.28 89.475% * 86.3401% (0.22 1.93 27.08) = 99.953% kept HB2 SER 88 - QG2 VAL 87 4.16 +/- 0.61 10.519% * 0.3460% (0.09 0.02 14.32) = 0.047% HA ALA 70 - QG2 VAL 87 16.19 +/- 0.85 0.002% * 0.6548% (0.16 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 87 19.27 +/- 0.75 0.001% * 1.0796% (0.27 0.02 0.02) = 0.000% T HB3 SER 49 - QG2 VAL 87 21.49 +/- 0.87 0.000% * 1.1348% (0.28 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 87 19.74 +/- 0.81 0.001% * 0.6058% (0.15 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 LYS+ 110 27.06 +/- 6.07 0.000% * 1.4388% (0.36 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 87 23.21 +/- 1.27 0.000% * 1.0395% (0.26 0.02 0.02) = 0.000% HA ARG+ 53 - HG3 LYS+ 110 26.79 +/- 5.69 0.000% * 1.3180% (0.33 0.02 0.02) = 0.000% HA LYS+ 63 - HG3 LYS+ 110 24.73 +/- 3.83 0.000% * 0.7680% (0.19 0.02 0.02) = 0.000% HA THR 46 - HG3 LYS+ 110 28.96 +/- 5.04 0.000% * 1.3687% (0.34 0.02 0.02) = 0.000% HA2 GLY 71 - HG3 LYS+ 110 36.40 +/- 6.15 0.000% * 0.7680% (0.19 0.02 0.02) = 0.000% HA THR 24 - HG3 LYS+ 110 26.62 +/- 4.71 0.000% * 0.3123% (0.08 0.02 0.02) = 0.000% HA LYS+ 63 - QG2 VAL 87 26.10 +/- 0.69 0.000% * 0.6058% (0.15 0.02 0.02) = 0.000% HA THR 24 - QG2 VAL 87 23.36 +/- 0.61 0.000% * 0.2463% (0.06 0.02 0.02) = 0.000% HA ALA 70 - HG3 LYS+ 110 38.03 +/- 5.66 0.000% * 0.8302% (0.21 0.02 0.02) = 0.000% T HA LYS+ 110 - QG2 VAL 87 39.51 +/- 3.15 0.000% * 0.7046% (0.18 0.02 0.02) = 0.000% HB2 SER 88 - HG3 LYS+ 110 49.52 +/- 5.34 0.000% * 0.4387% (0.11 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.67, support = 3.39, residual support = 33.0: HN GLU- 64 - QG1 VAL 65 3.55 +/- 0.35 98.425% * 99.2613% (0.67 3.39 32.98) = 99.994% kept HE22 GLN 102 - QG1 VAL 65 7.59 +/- 0.80 1.518% * 0.3505% (0.40 0.02 0.92) = 0.005% HE22 GLN 102 - QG2 THR 96 13.28 +/- 0.69 0.044% * 0.1453% (0.17 0.02 0.02) = 0.000% HN GLU- 64 - QG2 THR 96 16.05 +/- 0.42 0.013% * 0.2429% (0.28 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 3824 (4.21, 0.70, 21.22 ppm): 16 chemical-shift based assignments, quality = 0.271, support = 3.15, residual support = 31.2: * O T HA VAL 65 - QG1 VAL 65 2.88 +/- 0.39 98.791% * 89.9349% (0.27 3.15 31.20) = 99.993% kept T HB3 SER 49 - QG1 VAL 65 8.71 +/- 0.48 0.173% * 1.4388% (0.68 0.02 0.02) = 0.003% HA ALA 42 - QG1 VAL 65 7.77 +/- 0.67 0.466% * 0.3599% (0.17 0.02 0.02) = 0.002% T HA SER 49 - QG1 VAL 65 7.59 +/- 0.53 0.333% * 0.4575% (0.22 0.02 0.02) = 0.002% T HA VAL 73 - QG1 VAL 65 10.14 +/- 0.82 0.091% * 0.4575% (0.22 0.02 0.02) = 0.000% T HA VAL 73 - QG2 THR 96 9.88 +/- 0.41 0.082% * 0.1897% (0.09 0.02 0.02) = 0.000% HA ASP- 82 - QG2 THR 96 12.67 +/- 0.24 0.017% * 0.8503% (0.40 0.02 0.02) = 0.000% HA GLU- 12 - QG2 THR 96 13.78 +/- 1.68 0.014% * 0.5854% (0.28 0.02 0.02) = 0.000% HA ASP- 82 - QG1 VAL 65 17.27 +/- 0.78 0.003% * 2.0505% (0.97 0.02 0.02) = 0.000% T HA VAL 65 - QG2 THR 96 12.88 +/- 0.22 0.015% * 0.2369% (0.11 0.02 0.02) = 0.000% HA GLU- 109 - QG1 VAL 65 17.98 +/- 2.34 0.002% * 0.7713% (0.37 0.02 0.02) = 0.000% T HB3 SER 49 - QG2 THR 96 17.18 +/- 0.50 0.003% * 0.5966% (0.28 0.02 0.02) = 0.000% HA GLU- 12 - QG1 VAL 65 21.63 +/- 1.06 0.001% * 1.4117% (0.67 0.02 0.02) = 0.000% HA ALA 42 - QG2 THR 96 15.71 +/- 0.25 0.005% * 0.1492% (0.07 0.02 0.02) = 0.000% T HA SER 49 - QG2 THR 96 16.80 +/- 0.40 0.003% * 0.1897% (0.09 0.02 0.02) = 0.000% T HA GLU- 109 - QG2 THR 96 27.92 +/- 3.13 0.000% * 0.3198% (0.15 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.449, support = 2.12, residual support = 20.3: * O HA THR 95 - QG2 THR 95 2.58 +/- 0.12 24.879% * 79.0117% (0.68 3.19 30.49) = 66.443% kept O T HB THR 61 - QG2 THR 61 2.15 +/- 0.01 72.910% * 13.6129% (0.10 3.89 25.11) = 33.548% HA LYS+ 60 - QG2 THR 61 3.96 +/- 0.37 2.172% * 0.1098% (0.15 0.02 21.26) = 0.008% HA SER 88 - QG2 THR 95 12.14 +/- 1.20 0.003% * 0.7158% (0.98 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 95 12.19 +/- 0.29 0.002% * 0.7205% (0.98 0.02 0.02) = 0.000% HA PRO 86 - QG2 THR 95 9.73 +/- 0.36 0.009% * 0.1801% (0.25 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 95 12.11 +/- 0.42 0.002% * 0.6476% (0.88 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 95 12.41 +/- 0.56 0.002% * 0.6264% (0.85 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 12.70 +/- 0.41 0.002% * 0.5244% (0.71 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 61 10.61 +/- 0.87 0.006% * 0.1043% (0.14 0.02 0.02) = 0.000% HA PRO 104 - QG2 THR 61 10.62 +/- 1.25 0.007% * 0.0813% (0.11 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 13.11 +/- 0.42 0.001% * 0.2710% (0.37 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 61 12.07 +/- 0.39 0.002% * 0.1043% (0.14 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 95 13.84 +/- 1.03 0.001% * 0.1114% (0.15 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 95 18.06 +/- 0.42 0.000% * 0.5519% (0.75 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 18.72 +/- 0.93 0.000% * 0.5244% (0.71 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 17.57 +/- 0.57 0.000% * 0.3515% (0.48 0.02 0.02) = 0.000% HA PRO 104 - QG2 THR 95 21.11 +/- 0.55 0.000% * 0.4088% (0.56 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 61 18.24 +/- 0.40 0.000% * 0.1246% (0.17 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 61 19.01 +/- 0.57 0.000% * 0.1288% (0.18 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 61 18.30 +/- 1.97 0.000% * 0.0539% (0.07 0.02 0.02) = 0.000% HA PRO 112 - QG2 THR 61 20.40 +/- 4.17 0.000% * 0.0539% (0.07 0.02 0.02) = 0.000% HA THR 95 - QG2 THR 61 21.11 +/- 0.53 0.000% * 0.0987% (0.13 0.02 0.02) = 0.000% HA PRO 112 - QG2 THR 95 33.02 +/- 4.69 0.000% * 0.2710% (0.37 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 26.88 +/- 1.31 0.000% * 0.1424% (0.19 0.02 0.02) = 0.000% HA PRO 116 - QG2 THR 61 27.17 +/- 5.39 0.000% * 0.0443% (0.06 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 61 29.84 +/- 0.48 0.000% * 0.1433% (0.20 0.02 0.02) = 0.000% HA PRO 116 - QG2 THR 95 38.62 +/- 7.47 0.000% * 0.2229% (0.30 0.02 0.02) = 0.000% HA PRO 86 - QG2 THR 61 24.56 +/- 0.64 0.000% * 0.0358% (0.05 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 61 26.57 +/- 0.94 0.000% * 0.0222% (0.03 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.429, support = 1.35, residual support = 17.0: * HA ILE 19 - QG2 THR 95 3.18 +/- 0.45 73.524% * 42.3434% (0.64 2.00 25.19) = 67.415% kept HA THR 96 - QG2 THR 95 3.81 +/- 0.16 26.472% * 56.8432% (0.56 3.07 16.77) = 32.585% HA ILE 19 - QG2 THR 61 18.86 +/- 0.39 0.002% * 0.0842% (0.13 0.02 0.02) = 0.000% HA THR 96 - QG2 THR 61 19.33 +/- 0.47 0.002% * 0.0737% (0.11 0.02 0.02) = 0.000% HA ASP- 115 - QG2 THR 61 25.25 +/- 4.44 0.000% * 0.1087% (0.16 0.02 0.02) = 0.000% HA ASP- 115 - QG2 THR 95 37.02 +/- 6.71 0.000% * 0.5467% (0.82 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 3828 (5.36, 1.38, 22.41 ppm): 1 chemical-shift based assignment, quality = 0.753, support = 4.43, residual support = 22.8: HA THR 79 - QG2 THR 39 3.95 +/- 0.39 100.000% *100.0000% (0.75 4.43 22.84) = 100.000% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 3829 (4.74, 1.10, 22.26 ppm): 4 chemical-shift based assignments, quality = 0.252, support = 2.96, residual support = 22.8: HA THR 39 - QG2 THR 79 1.88 +/- 0.14 99.998% * 97.3129% (0.25 2.96 22.84) = 100.000% kept HA LYS+ 20 - QG2 THR 79 13.14 +/- 0.28 0.001% * 1.4648% (0.56 0.02 0.02) = 0.000% HA2 GLY 30 - QG2 THR 79 16.56 +/- 0.62 0.000% * 0.8003% (0.31 0.02 0.02) = 0.000% HA THR 61 - QG2 THR 79 14.75 +/- 0.47 0.000% * 0.4220% (0.16 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3830 (3.47, -0.11, 21.88 ppm): 6 chemical-shift based assignments, quality = 0.705, support = 3.98, residual support = 28.6: * HA VAL 40 - QD1 LEU 43 4.19 +/- 0.76 76.005% * 97.8228% (0.71 3.98 28.64) = 99.840% kept HA VAL 80 - QD1 LEU 43 5.24 +/- 0.39 21.949% * 0.5170% (0.74 0.02 11.96) = 0.152% HD3 PRO 31 - QD1 LEU 43 10.86 +/- 0.67 0.390% * 0.6631% (0.95 0.02 0.02) = 0.003% HA VAL 62 - QD1 LEU 43 9.21 +/- 0.37 0.824% * 0.1881% (0.27 0.02 0.02) = 0.002% HA1 GLY 30 - QD1 LEU 43 9.78 +/- 0.69 0.758% * 0.1339% (0.19 0.02 0.02) = 0.001% HA1 GLY 71 - QD1 LEU 43 14.00 +/- 0.48 0.075% * 0.6750% (0.97 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3831 (2.59, -0.11, 21.88 ppm): 5 chemical-shift based assignments, quality = 0.473, support = 1.37, residual support = 9.86: * T HB2 PHE 34 - QD1 LEU 43 3.52 +/- 0.34 99.435% * 94.6927% (0.47 1.37 9.86) = 99.987% kept HB3 PRO 35 - QD1 LEU 43 8.78 +/- 0.44 0.446% * 2.6866% (0.92 0.02 0.02) = 0.013% HE3 LYS+ 20 - QD1 LEU 43 11.28 +/- 0.77 0.118% * 0.3844% (0.13 0.02 0.02) = 0.000% HG2 MET 118 - QD1 LEU 43 38.79 +/- 7.73 0.000% * 1.7226% (0.59 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 43 29.10 +/- 4.03 0.000% * 0.5138% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.969, support = 4.45, residual support = 76.5: * HN VAL 94 - QG2 VAL 94 3.47 +/- 0.59 92.298% * 96.8572% (0.97 4.46 76.48) = 99.974% kept HN ALA 11 - QG2 VAL 94 9.21 +/- 1.87 4.828% * 0.4113% (0.92 0.02 0.02) = 0.022% HN VAL 94 - QG2 THR 96 7.11 +/- 0.24 1.648% * 0.1348% (0.30 0.02 0.02) = 0.002% HN GLU- 12 - QG2 VAL 94 9.56 +/- 1.77 0.454% * 0.1209% (0.27 0.02 0.02) = 0.001% HN ALA 33 - QG2 VAL 94 9.93 +/- 0.52 0.248% * 0.1209% (0.27 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 94 11.65 +/- 0.61 0.093% * 0.1632% (0.36 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 96 12.47 +/- 1.71 0.062% * 0.1275% (0.28 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 96 10.65 +/- 0.32 0.145% * 0.0506% (0.11 0.02 0.02) = 0.000% HN GLU- 45 - QG2 VAL 94 15.33 +/- 0.65 0.018% * 0.3899% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 94 13.74 +/- 0.50 0.033% * 0.1632% (0.36 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 94 16.03 +/- 0.70 0.013% * 0.2812% (0.63 0.02 0.02) = 0.000% HN GLU- 45 - QG2 THR 96 14.59 +/- 0.33 0.021% * 0.1209% (0.27 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 THR 96 13.16 +/- 0.29 0.039% * 0.0506% (0.11 0.02 0.02) = 0.000% HN GLU- 12 - QG2 THR 96 13.10 +/- 1.75 0.038% * 0.0375% (0.08 0.02 0.02) = 0.000% HN GLY 58 - QG2 VAL 94 18.27 +/- 1.03 0.006% * 0.2116% (0.47 0.02 0.02) = 0.000% HN SER 49 - QG2 THR 96 15.68 +/- 0.37 0.014% * 0.0872% (0.19 0.02 0.02) = 0.000% HN ALA 33 - QG2 THR 96 13.91 +/- 0.49 0.027% * 0.0375% (0.08 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 96 16.15 +/- 0.87 0.012% * 0.0656% (0.15 0.02 0.02) = 0.000% HN VAL 105 - QG2 VAL 94 24.45 +/- 1.08 0.001% * 0.4338% (0.97 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 96 20.75 +/- 0.89 0.003% * 0.1345% (0.30 0.02 0.02) = 0.000% Distance limit 5.29 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 = 3.97, residual support = 76.5: * O HA VAL 94 - QG2 VAL 94 2.61 +/- 0.27 94.124% * 90.7899% (0.73 3.97 76.48) = 99.986% kept HA GLU- 10 - QG2 VAL 94 8.40 +/- 1.82 4.493% * 0.1493% (0.24 0.02 0.02) = 0.008% HA ARG+ 84 - QG2 VAL 94 6.11 +/- 0.56 0.602% * 0.4794% (0.76 0.02 0.02) = 0.003% HA SER 85 - QG2 VAL 94 7.40 +/- 0.49 0.209% * 0.4794% (0.76 0.02 0.02) = 0.001% HA ALA 11 - QG2 VAL 94 9.82 +/- 1.94 0.092% * 0.4348% (0.69 0.02 0.02) = 0.000% HA LEU 90 - QG2 VAL 94 8.40 +/- 0.50 0.107% * 0.2914% (0.46 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 96 7.33 +/- 0.13 0.226% * 0.1298% (0.21 0.02 0.02) = 0.000% HA ARG+ 84 - QG2 THR 96 9.63 +/- 0.34 0.048% * 0.1360% (0.22 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 94 13.12 +/- 0.88 0.006% * 0.4794% (0.76 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 96 11.64 +/- 0.34 0.015% * 0.1360% (0.22 0.02 0.02) = 0.000% HA GLU- 75 - QG2 VAL 94 15.27 +/- 0.60 0.003% * 0.5974% (0.95 0.02 0.02) = 0.000% HA ALA 11 - QG2 THR 96 13.09 +/- 1.79 0.010% * 0.1234% (0.20 0.02 0.02) = 0.000% HA GLU- 10 - QG2 THR 96 11.48 +/- 1.73 0.024% * 0.0424% (0.07 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 96 13.24 +/- 0.67 0.007% * 0.1360% (0.22 0.02 0.02) = 0.000% HA GLU- 75 - QG2 THR 96 13.79 +/- 0.25 0.005% * 0.1695% (0.27 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 94 18.35 +/- 1.44 0.001% * 0.5778% (0.92 0.02 0.02) = 0.000% HA ASN 76 - QG2 VAL 94 17.60 +/- 0.60 0.001% * 0.4794% (0.76 0.02 0.02) = 0.000% HA LEU 90 - QG2 THR 96 13.67 +/- 0.44 0.006% * 0.0827% (0.13 0.02 0.02) = 0.000% HA ASN 76 - QG2 THR 96 15.36 +/- 0.35 0.003% * 0.1360% (0.22 0.02 0.02) = 0.000% HA GLU- 54 - QG2 VAL 94 15.60 +/- 0.86 0.002% * 0.1493% (0.24 0.02 0.02) = 0.000% HA GLU- 64 - QG2 VAL 94 19.73 +/- 0.50 0.001% * 0.5988% (0.95 0.02 0.02) = 0.000% HA GLU- 64 - QG2 THR 96 16.40 +/- 0.24 0.002% * 0.1699% (0.27 0.02 0.02) = 0.000% HA GLU- 56 - QG2 THR 96 16.72 +/- 1.02 0.002% * 0.1639% (0.26 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 94 18.73 +/- 0.79 0.001% * 0.2914% (0.46 0.02 0.02) = 0.000% HB3 SER 49 - QG2 VAL 94 16.85 +/- 0.73 0.001% * 0.1403% (0.22 0.02 0.02) = 0.000% HA GLU- 54 - QG2 THR 96 14.31 +/- 0.77 0.005% * 0.0424% (0.07 0.02 0.02) = 0.000% HA PRO 59 - QG2 THR 96 16.07 +/- 0.44 0.002% * 0.0827% (0.13 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 96 17.18 +/- 0.50 0.001% * 0.0398% (0.06 0.02 0.02) = 0.000% HA GLU- 107 - QG2 VAL 94 29.17 +/- 2.15 0.000% * 0.5001% (0.79 0.02 0.02) = 0.000% HA GLU- 107 - QG2 THR 96 25.76 +/- 2.54 0.000% * 0.1419% (0.23 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 94 27.56 +/- 1.55 0.000% * 0.1333% (0.21 0.02 0.02) = 0.000% HA THR 106 - QG2 THR 96 23.86 +/- 1.83 0.000% * 0.0378% (0.06 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 VAL 94 30.13 +/- 2.38 0.000% * 0.1493% (0.24 0.02 0.02) = 0.000% HA ASN 119 - QG2 VAL 94 43.91 +/- 9.80 0.000% * 0.5001% (0.79 0.02 0.02) = 0.000% HA VAL 122 - QG2 VAL 94 47.57 +/-12.05 0.000% * 0.3390% (0.54 0.02 0.02) = 0.000% HA VAL 122 - QG2 THR 96 45.75 +/-12.60 0.000% * 0.0962% (0.15 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 THR 96 26.90 +/- 2.63 0.000% * 0.0424% (0.07 0.02 0.02) = 0.000% HA ASN 119 - QG2 THR 96 42.00 +/-10.22 0.000% * 0.1419% (0.23 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 VAL 94 46.19 +/-10.73 0.000% * 0.1848% (0.29 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 THR 96 44.40 +/-11.24 0.000% * 0.0524% (0.08 0.02 0.02) = 0.000% HA CYS 121 - QG2 VAL 94 46.24 +/-10.76 0.000% * 0.1185% (0.19 0.02 0.02) = 0.000% HA CYS 121 - QG2 THR 96 44.44 +/-11.23 0.000% * 0.0336% (0.05 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.489, support = 0.0193, residual support = 0.0193: HA GLU- 18 - QG2 VAL 87 7.35 +/- 0.74 92.885% * 10.2776% (0.51 0.02 0.02) = 96.516% kept HA ASN 15 - QG2 VAL 87 12.77 +/- 1.36 3.803% * 4.1508% (0.20 0.02 0.02) = 1.596% HB THR 39 - QG2 VAL 87 16.72 +/- 0.50 0.760% * 9.7655% (0.48 0.02 0.02) = 0.751% HA LEU 23 - QG2 VAL 105 14.66 +/- 1.68 1.983% * 3.1875% (0.16 0.02 0.02) = 0.639% HA LEU 23 - QG2 VAL 87 20.66 +/- 0.62 0.200% * 13.4484% (0.66 0.02 0.02) = 0.272% HA LEU 23 - HG3 LYS+ 110 27.24 +/- 4.13 0.073% * 19.0909% (0.94 0.02 0.02) = 0.141% HB THR 39 - QG2 VAL 105 21.45 +/- 1.61 0.186% * 2.3146% (0.11 0.02 0.02) = 0.043% HB THR 39 - HG3 LYS+ 110 36.14 +/- 4.18 0.010% * 13.8628% (0.68 0.02 0.02) = 0.014% HA GLU- 18 - QG2 VAL 105 26.36 +/- 1.82 0.052% * 2.4359% (0.12 0.02 0.02) = 0.013% HA GLU- 18 - HG3 LYS+ 110 40.39 +/- 4.56 0.005% * 14.5898% (0.72 0.02 0.02) = 0.007% HA ASN 15 - QG2 VAL 105 27.83 +/- 1.93 0.038% * 0.9838% (0.05 0.02 0.02) = 0.004% HA ASN 15 - HG3 LYS+ 110 40.65 +/- 4.41 0.005% * 5.8923% (0.29 0.02 0.02) = 0.003% Distance limit 4.58 A violated in 20 structures by 2.77 A, eliminated. Peak unassigned. Peak 3836 (7.99, 1.42, 21.50 ppm): 8 chemical-shift based assignments, quality = 0.813, support = 2.25, residual support = 7.82: * HN LEU 43 - QG2 THR 38 3.35 +/- 0.18 97.922% * 96.3776% (0.81 2.25 7.82) = 99.979% kept HN LEU 43 - HD3 LYS+ 44 6.66 +/- 0.69 2.060% * 0.9374% (0.89 0.02 20.92) = 0.020% HN SER 27 - QG2 THR 38 15.41 +/- 0.54 0.011% * 0.2864% (0.27 0.02 0.02) = 0.000% HN SER 27 - HD3 LYS+ 44 17.20 +/- 1.13 0.006% * 0.3134% (0.30 0.02 0.02) = 0.000% HN LYS+ 111 - HD3 LYS+ 44 28.93 +/- 2.71 0.000% * 0.3134% (0.30 0.02 0.02) = 0.000% HN MET 126 - HD3 LYS+ 44 57.19 +/-15.26 0.000% * 0.7761% (0.74 0.02 0.02) = 0.000% HN LYS+ 111 - QG2 THR 38 29.24 +/- 2.74 0.000% * 0.2864% (0.27 0.02 0.02) = 0.000% HN MET 126 - QG2 THR 38 50.68 +/-12.36 0.000% * 0.7092% (0.67 0.02 0.02) = 0.000% Distance limit 5.33 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 = 0.849, support = 3.72, residual support = 24.8: * HN THR 38 - QG2 THR 38 3.62 +/- 0.18 70.420% * 96.8912% (0.85 3.73 24.85) = 99.868% kept HN LYS+ 44 - HD3 LYS+ 44 4.50 +/- 0.51 23.363% * 0.3103% (0.51 0.02 58.85) = 0.106% HN LYS+ 44 - QG2 THR 38 5.47 +/- 0.20 6.179% * 0.2836% (0.46 0.02 0.02) = 0.026% HN THR 38 - HD3 LYS+ 44 14.10 +/- 0.85 0.021% * 0.5691% (0.93 0.02 0.02) = 0.000% HD22 ASN 89 - QG2 THR 38 17.17 +/- 1.61 0.008% * 0.5378% (0.88 0.02 0.02) = 0.000% HN LEU 90 - QG2 THR 38 16.58 +/- 0.77 0.008% * 0.3914% (0.64 0.02 0.02) = 0.000% HD22 ASN 89 - HD3 LYS+ 44 28.52 +/- 2.16 0.000% * 0.5884% (0.96 0.02 0.02) = 0.000% HN LEU 90 - HD3 LYS+ 44 27.80 +/- 1.00 0.000% * 0.4282% (0.70 0.02 0.02) = 0.000% Distance limit 5.35 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 = 0.879, support = 3.72, residual support = 14.9: * HN ALA 42 - QG2 THR 38 3.53 +/- 0.11 93.484% * 98.2124% (0.88 3.72 14.94) = 99.980% kept HN ALA 42 - HD3 LYS+ 44 7.02 +/- 0.95 2.254% * 0.5779% (0.96 0.02 0.02) = 0.014% HN ALA 37 - QG2 THR 38 5.96 +/- 0.20 4.250% * 0.1320% (0.22 0.02 8.08) = 0.006% HN ALA 37 - HD3 LYS+ 44 16.77 +/- 0.86 0.009% * 0.1444% (0.24 0.02 0.02) = 0.000% HN VAL 13 - QG2 THR 38 19.50 +/- 0.91 0.003% * 0.1806% (0.30 0.02 0.02) = 0.000% HN VAL 13 - HD3 LYS+ 44 28.30 +/- 1.00 0.000% * 0.1976% (0.33 0.02 0.02) = 0.000% HN VAL 125 - HD3 LYS+ 44 55.13 +/-14.27 0.000% * 0.1610% (0.27 0.02 0.02) = 0.000% HN SER 124 - HD3 LYS+ 44 52.59 +/-13.29 0.000% * 0.1290% (0.21 0.02 0.02) = 0.000% HN VAL 125 - QG2 THR 38 49.09 +/-11.56 0.000% * 0.1472% (0.24 0.02 0.02) = 0.000% HN SER 124 - QG2 THR 38 46.95 +/-10.82 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.249, support = 2.3, residual support = 3.25: * HN GLU- 50 - QG2 THR 46 3.95 +/- 0.22 99.931% * 89.0794% (0.25 2.30 3.25) = 99.998% kept HN GLY 71 - QG2 THR 46 14.81 +/- 0.52 0.039% * 2.8690% (0.92 0.02 0.02) = 0.001% HN ALA 103 - QG2 THR 46 16.12 +/- 0.75 0.023% * 2.5960% (0.83 0.02 0.02) = 0.001% HN LYS+ 108 - QG2 THR 46 22.13 +/- 2.71 0.004% * 3.0805% (0.99 0.02 0.02) = 0.000% HN GLU- 109 - QG2 THR 46 23.23 +/- 2.72 0.003% * 2.3752% (0.76 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 3840 (8.24, 1.32, 21.76 ppm): 11 chemical-shift based assignments, quality = 0.893, support = 2.3, residual support = 2.49: * HN SER 49 - QG2 THR 46 4.72 +/- 0.15 48.736% * 94.3448% (0.89 2.31 2.49) = 99.793% kept HN GLU- 45 - QG2 THR 46 4.73 +/- 0.52 49.310% * 0.1596% (0.17 0.02 32.57) = 0.171% HN LEU 67 - QG2 THR 46 9.20 +/- 0.62 0.863% * 0.9111% (1.00 0.02 0.02) = 0.017% HN LYS+ 81 - QG2 THR 46 9.96 +/- 0.34 0.531% * 0.9111% (1.00 0.02 0.02) = 0.011% HN GLY 58 - QG2 THR 46 10.89 +/- 0.99 0.356% * 0.8930% (0.98 0.02 0.02) = 0.007% HN GLU- 12 - QG2 THR 46 15.50 +/- 0.87 0.042% * 0.8930% (0.98 0.02 0.02) = 0.001% HN VAL 94 - QG2 THR 46 14.65 +/- 0.33 0.054% * 0.3419% (0.37 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 46 13.86 +/- 0.50 0.077% * 0.2028% (0.22 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 46 17.63 +/- 1.55 0.020% * 0.3108% (0.34 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 46 19.24 +/- 1.24 0.011% * 0.5526% (0.61 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 46 30.74 +/- 4.83 0.001% * 0.4793% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.12, support = 3.25, residual support = 9.13: * HN LYS+ 81 - QG2 THR 79 2.26 +/- 0.36 99.252% * 79.7584% (0.12 3.25 9.13) = 99.993% kept HN VAL 94 - QG2 THR 95 6.54 +/- 0.06 0.248% * 0.5035% (0.12 0.02 30.11) = 0.002% HN LYS+ 81 - QG2 THR 95 6.99 +/- 0.30 0.173% * 0.6358% (0.16 0.02 0.02) = 0.001% HN SER 49 - QG2 THR 61 8.16 +/- 0.50 0.066% * 1.5638% (0.38 0.02 0.02) = 0.001% HN GLU- 45 - QG2 THR 61 8.08 +/- 0.29 0.079% * 0.6443% (0.16 0.02 0.02) = 0.001% HN GLY 58 - QG2 THR 61 9.71 +/- 0.76 0.028% * 1.4826% (0.36 0.02 0.02) = 0.001% HN VAL 105 - QG2 THR 61 10.56 +/- 1.89 0.021% * 1.0139% (0.25 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 95 9.55 +/- 0.27 0.025% * 0.6358% (0.16 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 61 11.31 +/- 0.61 0.011% * 1.3595% (0.33 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 61 10.88 +/- 2.67 0.023% * 0.4837% (0.12 0.02 0.02) = 0.000% HN GLU- 45 - QG2 THR 79 9.16 +/- 0.29 0.033% * 0.2328% (0.06 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 79 10.58 +/- 0.56 0.015% * 0.4913% (0.12 0.02 0.02) = 0.000% HN GLU- 45 - QG2 THR 95 11.44 +/- 0.51 0.009% * 0.3013% (0.07 0.02 0.02) = 0.000% HN SER 49 - QG2 THR 95 13.90 +/- 0.53 0.003% * 0.7314% (0.18 0.02 0.02) = 0.000% HN SER 49 - QG2 THR 79 13.91 +/- 0.22 0.003% * 0.5651% (0.14 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 95 13.38 +/- 1.51 0.004% * 0.3568% (0.09 0.02 0.02) = 0.000% HN GLU- 12 - QG2 THR 95 14.37 +/- 1.52 0.002% * 0.5602% (0.14 0.02 0.02) = 0.000% HN VAL 94 - QG2 THR 79 14.15 +/- 0.56 0.002% * 0.3890% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 THR 61 18.24 +/- 0.41 0.001% * 1.3595% (0.33 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 95 17.16 +/- 0.81 0.001% * 0.6934% (0.17 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 79 19.63 +/- 0.85 0.000% * 0.5357% (0.13 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 79 19.59 +/- 1.37 0.000% * 0.2757% (0.07 0.02 0.02) = 0.000% HN VAL 94 - QG2 THR 61 24.68 +/- 0.45 0.000% * 1.0766% (0.26 0.02 0.02) = 0.000% HN GLU- 12 - QG2 THR 79 20.95 +/- 1.23 0.000% * 0.4328% (0.11 0.02 0.02) = 0.000% HN GLU- 12 - QG2 THR 61 25.52 +/- 1.28 0.000% * 1.1978% (0.29 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 61 23.71 +/- 1.32 0.000% * 0.7629% (0.19 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 95 22.01 +/- 0.81 0.000% * 0.4742% (0.12 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 61 25.09 +/- 4.42 0.000% * 0.3908% (0.10 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 79 23.19 +/- 0.85 0.000% * 0.3664% (0.09 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 95 23.97 +/- 1.40 0.000% * 0.2262% (0.06 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 79 24.46 +/- 1.31 0.000% * 0.1748% (0.04 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 95 36.92 +/- 6.21 0.000% * 0.1828% (0.04 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 79 37.77 +/- 5.89 0.000% * 0.1412% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3842 (7.83, 1.11, 21.74 ppm): 9 chemical-shift based assignments, quality = 0.383, support = 2.88, residual support = 6.4: * HN LYS+ 63 - QG2 THR 61 3.75 +/- 0.74 99.129% * 98.4923% (0.38 2.88 6.40) = 99.999% kept HN ALA 93 - QG2 THR 95 9.05 +/- 0.18 0.714% * 0.0715% (0.04 0.02 0.02) = 0.001% HN LYS+ 55 - QG2 THR 61 15.20 +/- 0.80 0.035% * 0.3611% (0.20 0.02 0.02) = 0.000% HN LYS+ 63 - QG2 THR 79 14.45 +/- 0.69 0.043% * 0.2475% (0.14 0.02 0.02) = 0.000% HN LYS+ 63 - QG2 THR 95 16.41 +/- 0.56 0.020% * 0.3203% (0.18 0.02 0.02) = 0.000% HN LYS+ 55 - QG2 THR 95 16.39 +/- 0.52 0.020% * 0.1689% (0.09 0.02 0.02) = 0.000% HN ALA 93 - QG2 THR 79 15.17 +/- 0.64 0.033% * 0.0552% (0.03 0.02 0.02) = 0.000% HN LYS+ 55 - QG2 THR 79 20.96 +/- 0.25 0.005% * 0.1305% (0.07 0.02 0.02) = 0.000% HN ALA 93 - QG2 THR 61 27.08 +/- 0.43 0.001% * 0.1528% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.145, support = 3.6, residual support = 39.1: * HN VAL 99 - QD1 LEU 23 3.85 +/- 0.29 97.858% * 96.9381% (0.15 3.60 39.12) = 99.984% kept HN GLU- 50 - QD1 LEU 23 7.45 +/- 0.22 2.004% * 0.7411% (0.20 0.02 0.02) = 0.016% HN ASN 76 - QD1 LEU 23 14.50 +/- 0.42 0.036% * 0.8191% (0.22 0.02 0.02) = 0.000% HN ALA 103 - QD1 LEU 23 12.55 +/- 0.76 0.085% * 0.2212% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - QD1 LEU 23 20.87 +/- 2.43 0.005% * 0.2739% (0.07 0.02 0.02) = 0.000% HN ALA 91 - QD1 LEU 23 18.06 +/- 0.74 0.011% * 0.1369% (0.04 0.02 0.02) = 0.000% HN GLY 114 - QD1 LEU 23 27.17 +/- 4.51 0.001% * 0.8697% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.832, support = 1.74, residual support = 7.82: * T QD1 LEU 43 - QG2 THR 38 2.68 +/- 0.58 99.730% * 98.7476% (0.83 1.74 7.82) = 99.997% kept T QD1 LEU 43 - HD3 LYS+ 44 8.03 +/- 0.52 0.270% * 1.2524% (0.92 0.02 20.92) = 0.003% Distance limit 4.39 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 = 0.857, support = 0.956, residual support = 3.25: * HB2 GLU- 50 - QG2 THR 46 2.29 +/- 0.29 99.246% * 80.8850% (0.86 0.96 3.25) = 99.986% kept HB3 GLU- 45 - QG2 THR 46 5.61 +/- 0.54 0.607% * 1.4909% (0.75 0.02 32.57) = 0.011% HG3 MET 97 - QG2 THR 46 8.27 +/- 0.65 0.069% * 1.4909% (0.75 0.02 0.02) = 0.001% HB2 PRO 52 - QG2 THR 46 9.02 +/- 0.31 0.030% * 1.9508% (0.99 0.02 0.02) = 0.001% HG3 GLU- 18 - QG2 THR 46 10.32 +/- 0.48 0.017% * 1.8008% (0.91 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 THR 46 10.30 +/- 0.87 0.016% * 1.4909% (0.75 0.02 0.02) = 0.000% HG3 GLN 16 - QG2 THR 46 12.49 +/- 0.86 0.006% * 1.3400% (0.68 0.02 0.02) = 0.000% HG3 GLU- 10 - QG2 THR 46 12.87 +/- 0.99 0.004% * 1.2620% (0.64 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 THR 46 14.83 +/- 1.15 0.002% * 1.9122% (0.97 0.02 0.02) = 0.000% HB3 ASN 15 - QG2 THR 46 14.76 +/- 0.79 0.002% * 0.9496% (0.48 0.02 0.02) = 0.000% HG3 GLU- 109 - QG2 THR 46 22.83 +/- 3.18 0.000% * 1.9508% (0.99 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 THR 46 26.69 +/- 4.01 0.000% * 1.9499% (0.99 0.02 0.02) = 0.000% HG3 GLU- 107 - QG2 THR 46 22.07 +/- 3.02 0.000% * 0.2640% (0.13 0.02 0.02) = 0.000% HG3 MET 126 - QG2 THR 46 49.79 +/-11.72 0.000% * 1.2620% (0.64 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 3847 (1.67, 1.08, 21.47 ppm): 20 chemical-shift based assignments, quality = 0.989, support = 1.18, residual support = 1.13: HB3 MET 97 - QG2 THR 95 3.15 +/- 0.14 86.278% * 88.4376% (0.99 1.18 1.13) = 99.875% kept HG13 ILE 19 - QG2 THR 95 4.59 +/- 0.58 11.695% * 0.6159% (0.41 0.02 25.19) = 0.094% HG3 ARG+ 84 - QG2 THR 95 6.51 +/- 0.60 1.394% * 1.2995% (0.86 0.02 0.02) = 0.024% HB3 LYS+ 81 - QG2 THR 95 8.58 +/- 0.26 0.217% * 1.3435% (0.89 0.02 0.02) = 0.004% HG2 ARG+ 22 - QG2 THR 95 9.37 +/- 1.22 0.226% * 0.5110% (0.34 0.02 0.02) = 0.002% HB3 LYS+ 66 - QG2 THR 95 11.68 +/- 0.30 0.034% * 1.4684% (0.97 0.02 0.02) = 0.001% HB ILE 100 - QG2 THR 95 12.04 +/- 0.50 0.029% * 1.4848% (0.98 0.02 0.02) = 0.001% HB3 LYS+ 66 - QG2 THR 61 11.57 +/- 0.73 0.038% * 0.2921% (0.19 0.02 0.02) = 0.000% HG2 PRO 52 - QG2 THR 95 13.04 +/- 0.39 0.017% * 0.4165% (0.28 0.02 0.02) = 0.000% HB ILE 100 - QG2 THR 61 13.01 +/- 0.58 0.018% * 0.2953% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 55 - QG2 THR 61 13.16 +/- 1.64 0.027% * 0.1568% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 55 - QG2 THR 95 16.98 +/- 1.48 0.004% * 0.7882% (0.52 0.02 0.02) = 0.000% HB3 MET 97 - QG2 THR 61 16.27 +/- 0.53 0.005% * 0.2973% (0.20 0.02 0.02) = 0.000% HG2 PRO 52 - QG2 THR 61 15.22 +/- 0.44 0.007% * 0.0828% (0.05 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 THR 61 17.06 +/- 0.71 0.004% * 0.1225% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 81 - QG2 THR 61 19.43 +/- 0.56 0.002% * 0.2672% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 22 - QG2 THR 61 16.87 +/- 0.64 0.004% * 0.1016% (0.07 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 THR 61 21.22 +/- 0.78 0.001% * 0.2585% (0.17 0.02 0.02) = 0.000% HB3 MET 126 - QG2 THR 95 55.19 +/-14.76 0.000% * 1.4684% (0.97 0.02 0.02) = 0.000% HB3 MET 126 - QG2 THR 61 44.87 +/-10.02 0.000% * 0.2921% (0.19 0.02 0.02) = 0.000% Distance limit 4.11 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 = 4.22, residual support = 76.5: * O T HB VAL 94 - QG1 VAL 94 2.13 +/- 0.01 99.998% * 88.8868% (0.17 4.22 76.48) = 100.000% kept T HB3 LYS+ 72 - QG1 VAL 94 14.97 +/- 0.61 0.001% * 0.8477% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 72 - QG1 VAL 94 16.80 +/- 0.83 0.000% * 0.9948% (0.40 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG1 VAL 94 18.73 +/- 0.42 0.000% * 1.5793% (0.63 0.02 0.02) = 0.000% HB2 PRO 59 - QG1 VAL 94 19.74 +/- 0.67 0.000% * 1.8908% (0.76 0.02 0.02) = 0.000% HD2 PRO 59 - QG1 VAL 94 18.91 +/- 0.56 0.000% * 0.3742% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 60 - QG1 VAL 94 24.04 +/- 0.83 0.000% * 0.9203% (0.37 0.02 0.02) = 0.000% HB2 PRO 104 - QG1 VAL 94 27.51 +/- 0.66 0.000% * 0.7773% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 108 - QG1 VAL 94 32.81 +/- 2.92 0.000% * 1.2988% (0.52 0.02 0.02) = 0.000% HB2 GLU- 109 - QG1 VAL 94 32.82 +/- 2.96 0.000% * 0.7773% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 117 - QG1 VAL 94 42.70 +/- 8.58 0.000% * 1.3730% (0.55 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 94 36.40 +/- 4.96 0.000% * 0.2798% (0.11 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.233, support = 0.0137, residual support = 0.0137: HB2 GLU- 18 - QG1 VAL 94 5.71 +/- 0.57 73.848% * 6.8995% (0.34 0.02 0.02) = 68.646% kept HB2 HIS+ 14 - QG1 VAL 94 7.90 +/- 2.12 24.326% * 8.7127% (0.43 0.02 0.02) = 28.556% HB2 PRO 86 - QG1 VAL 94 10.87 +/- 0.54 1.572% * 12.3227% (0.61 0.02 0.02) = 2.611% HB VAL 73 - QG1 VAL 94 17.79 +/- 0.57 0.091% * 6.3267% (0.31 0.02 0.02) = 0.078% HB3 GLU- 56 - QG1 VAL 94 20.62 +/- 0.91 0.039% * 9.3340% (0.46 0.02 0.02) = 0.049% HB3 GLU- 75 - QG1 VAL 94 17.25 +/- 0.49 0.106% * 2.9981% (0.15 0.02 0.02) = 0.043% HG3 PRO 104 - QG1 VAL 94 27.50 +/- 1.25 0.007% * 7.4907% (0.37 0.02 0.02) = 0.007% T HB2 LYS+ 108 - QG1 VAL 94 32.40 +/- 2.73 0.002% * 14.5576% (0.72 0.02 0.02) = 0.005% HG2 PRO 112 - QG1 VAL 94 36.40 +/- 4.96 0.002% * 7.8912% (0.39 0.02 0.02) = 0.002% HG3 PRO 112 - QG1 VAL 94 36.23 +/- 5.03 0.002% * 7.4907% (0.37 0.02 0.02) = 0.002% HB3 GLU- 107 - QG1 VAL 94 31.17 +/- 2.17 0.003% * 3.4262% (0.17 0.02 0.02) = 0.001% T HB3 MET 118 - QG1 VAL 94 44.50 +/-10.02 0.001% * 8.7127% (0.43 0.02 0.02) = 0.001% HG2 PRO 116 - QG1 VAL 94 41.20 +/- 8.19 0.001% * 3.8373% (0.19 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 20 structures by 1.60 A, eliminated. Peak unassigned. Peak 3850 (4.01, 0.82, 21.38 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 2.1, residual support = 19.8: * HB THR 95 - QG1 VAL 94 5.70 +/- 0.19 6.505% * 95.3089% (0.68 3.19 30.11) = 65.886% kept HA1 GLY 92 - QG1 VAL 94 3.64 +/- 0.09 92.898% * 3.4517% (0.23 0.34 0.14) = 34.077% T HA VAL 13 - QG1 VAL 94 9.94 +/- 1.93 0.583% * 0.5784% (0.66 0.02 0.02) = 0.036% HA THR 38 - QG1 VAL 94 15.93 +/- 0.71 0.014% * 0.6610% (0.75 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 20 structures by 0.81 A, eliminated. Peak unassigned. Peak 3851 (3.89, 0.92, 21.03 ppm): 20 chemical-shift based assignments, quality = 0.431, support = 3.47, residual support = 34.6: * HD2 PRO 86 - QG2 VAL 87 3.14 +/- 0.53 48.223% * 92.9225% (0.43 3.47 34.62) = 99.872% kept T HB2 SER 85 - QG2 VAL 87 3.12 +/- 0.42 45.731% * 0.1119% (0.09 0.02 4.81) = 0.114% HB3 SER 88 - QG2 VAL 87 4.56 +/- 0.55 6.018% * 0.0991% (0.08 0.02 14.32) = 0.013% HD3 PRO 35 - QG2 VAL 87 11.68 +/- 0.68 0.016% * 0.4725% (0.38 0.02 0.02) = 0.000% HD2 PRO 116 - HG3 LYS+ 110 16.83 +/- 1.85 0.002% * 0.9249% (0.75 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 LYS+ 110 13.35 +/- 1.18 0.008% * 0.2296% (0.18 0.02 0.02) = 0.000% T HB3 SER 27 - QG2 VAL 87 19.04 +/- 0.80 0.001% * 0.2326% (0.19 0.02 0.02) = 0.000% HB2 SER 77 - QG2 VAL 87 19.41 +/- 0.56 0.001% * 0.2326% (0.19 0.02 0.02) = 0.000% HB3 SER 77 - QG2 VAL 87 18.58 +/- 0.72 0.001% * 0.1259% (0.10 0.02 0.02) = 0.000% HA GLU- 45 - QG2 VAL 87 21.66 +/- 0.63 0.000% * 0.2536% (0.20 0.02 0.02) = 0.000% HA GLU- 45 - HG3 LYS+ 110 26.83 +/- 4.79 0.000% * 0.4624% (0.37 0.02 0.02) = 0.000% T HB3 SER 27 - HG3 LYS+ 110 30.29 +/- 4.48 0.000% * 0.4240% (0.34 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 LYS+ 110 39.15 +/- 5.00 0.000% * 0.8614% (0.69 0.02 0.02) = 0.000% HB2 SER 77 - HG3 LYS+ 110 39.71 +/- 4.48 0.000% * 0.4240% (0.34 0.02 0.02) = 0.000% HD2 PRO 86 - HG3 LYS+ 110 46.22 +/- 4.57 0.000% * 0.9756% (0.79 0.02 0.02) = 0.000% HD2 PRO 116 - QG2 VAL 87 45.04 +/- 6.99 0.000% * 0.5073% (0.41 0.02 0.02) = 0.000% HB3 SER 77 - HG3 LYS+ 110 40.46 +/- 4.44 0.000% * 0.2296% (0.18 0.02 0.02) = 0.000% T HB2 SER 85 - HG3 LYS+ 110 44.63 +/- 4.67 0.000% * 0.2041% (0.16 0.02 0.02) = 0.000% HA2 GLY 114 - QG2 VAL 87 43.63 +/- 5.73 0.000% * 0.1259% (0.10 0.02 0.02) = 0.000% HB3 SER 88 - HG3 LYS+ 110 49.07 +/- 5.44 0.000% * 0.1806% (0.15 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 3852 (1.86, 0.68, 21.81 ppm): 22 chemical-shift based assignments, quality = 0.706, support = 3.97, residual support = 76.5: * O HB VAL 94 - QG2 VAL 94 2.12 +/- 0.02 99.744% * 96.4029% (0.71 3.97 76.48) = 100.000% kept HB VAL 94 - QG2 THR 96 6.11 +/- 0.46 0.190% * 0.0744% (0.11 0.02 0.02) = 0.000% HB3 ARG+ 84 - QG2 VAL 94 8.06 +/- 0.62 0.037% * 0.2954% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 72 - QG2 VAL 94 13.08 +/- 0.48 0.002% * 0.4495% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 72 - QG2 THR 96 9.86 +/- 0.46 0.010% * 0.0688% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 VAL 94 12.72 +/- 0.95 0.002% * 0.2757% (0.40 0.02 0.02) = 0.000% HB3 ARG+ 84 - QG2 THR 96 11.22 +/- 0.50 0.005% * 0.0452% (0.07 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 94 16.78 +/- 0.67 0.000% * 0.4826% (0.70 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 96 11.66 +/- 0.64 0.004% * 0.0422% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG2 VAL 94 16.30 +/- 0.50 0.000% * 0.2757% (0.40 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG2 THR 96 12.48 +/- 0.32 0.002% * 0.0422% (0.06 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 THR 96 14.85 +/- 0.35 0.001% * 0.0739% (0.11 0.02 0.02) = 0.000% HB2 PRO 59 - QG2 VAL 94 17.49 +/- 0.78 0.000% * 0.1214% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 60 - QG2 VAL 94 21.82 +/- 0.97 0.000% * 0.4367% (0.63 0.02 0.02) = 0.000% HB2 PRO 104 - QG2 VAL 94 25.09 +/- 0.68 0.000% * 0.4606% (0.67 0.02 0.02) = 0.000% HB2 PRO 59 - QG2 THR 96 15.16 +/- 0.33 0.001% * 0.0186% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 60 - QG2 THR 96 19.52 +/- 0.94 0.000% * 0.0668% (0.10 0.02 0.02) = 0.000% HB2 PRO 104 - QG2 THR 96 21.11 +/- 0.64 0.000% * 0.0705% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 120 - QG2 VAL 94 45.26 +/-12.28 0.000% * 0.1661% (0.24 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 94 34.34 +/- 4.92 0.000% * 0.0914% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 120 - QG2 THR 96 43.37 +/-12.57 0.000% * 0.0254% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 THR 96 31.86 +/- 5.35 0.000% * 0.0140% (0.02 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.266, support = 1.1, residual support = 2.66: * T HB3 LYS+ 20 - QG2 THR 96 2.74 +/- 0.42 73.451% * 75.3220% (0.27 1.12 2.69) = 98.855% kept T HB3 LYS+ 20 - QG2 VAL 94 3.77 +/- 0.49 21.287% * 2.5618% (0.51 0.02 2.10) = 0.974% QB ALA 11 - QG2 VAL 94 8.28 +/- 1.78 3.066% * 2.5561% (0.51 0.02 0.02) = 0.140% T HB3 LEU 17 - QG2 VAL 94 6.99 +/- 0.56 0.328% * 2.4233% (0.48 0.02 0.02) = 0.014% QG2 THR 39 - QG1 VAL 40 5.86 +/- 0.58 0.930% * 0.4030% (0.08 0.02 7.94) = 0.007% HG2 LYS+ 78 - QG1 VAL 40 7.29 +/- 0.80 0.344% * 0.5204% (0.10 0.02 1.06) = 0.003% HG13 ILE 68 - QG1 VAL 40 7.16 +/- 0.90 0.306% * 0.2793% (0.06 0.02 0.02) = 0.002% HG13 ILE 68 - QG2 THR 96 8.69 +/- 0.38 0.079% * 0.6044% (0.12 0.02 0.02) = 0.001% QB ALA 11 - QG2 THR 96 11.12 +/- 1.66 0.030% * 1.3451% (0.27 0.02 0.02) = 0.001% HG3 LYS+ 81 - QG1 VAL 40 9.19 +/- 1.09 0.066% * 0.5404% (0.11 0.02 0.02) = 0.001% T HB3 LEU 17 - QG2 THR 96 10.34 +/- 0.53 0.025% * 1.2752% (0.25 0.02 0.02) = 0.001% HG2 LYS+ 78 - QG2 VAL 94 12.48 +/- 0.83 0.010% * 2.1398% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 78 - QG2 THR 96 11.62 +/- 0.76 0.015% * 1.1260% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG1 VAL 40 10.70 +/- 0.83 0.026% * 0.6230% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 81 - QG2 VAL 94 13.31 +/- 0.68 0.007% * 2.2221% (0.44 0.02 0.02) = 0.000% QG2 THR 39 - QG2 VAL 94 12.93 +/- 0.48 0.008% * 1.6572% (0.33 0.02 0.02) = 0.000% HG13 ILE 68 - QG2 VAL 94 13.02 +/- 0.50 0.007% * 1.1485% (0.23 0.02 0.02) = 0.000% QG2 THR 39 - QG2 THR 96 13.52 +/- 0.23 0.005% * 0.8721% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 81 - QG2 THR 96 14.94 +/- 0.50 0.003% * 1.1694% (0.23 0.02 0.02) = 0.000% HB3 LEU 17 - QG1 VAL 40 13.94 +/- 0.65 0.005% * 0.5893% (0.12 0.02 0.02) = 0.000% QB ALA 11 - QG1 VAL 40 16.29 +/- 0.88 0.002% * 0.6216% (0.12 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3854 (1.98, 0.68, 21.81 ppm): 28 chemical-shift based assignments, quality = 0.127, support = 0.0144, residual support = 0.0144: HB2 GLU- 18 - QG2 VAL 94 5.59 +/- 0.68 74.811% * 3.2692% (0.18 0.02 0.02) = 72.149% kept HB2 HIS+ 14 - QG2 VAL 94 8.62 +/- 2.16 15.967% * 4.4721% (0.24 0.02 0.02) = 21.066% HB2 PRO 86 - QG2 VAL 94 11.59 +/- 0.52 0.913% * 12.6527% (0.68 0.02 0.02) = 3.407% HB VAL 13 - QG2 VAL 94 11.41 +/- 2.26 2.080% * 2.2961% (0.12 0.02 0.02) = 1.409% HB VAL 73 - QG2 VAL 94 15.58 +/- 0.58 0.163% * 8.4813% (0.46 0.02 0.02) = 0.407% HB2 HIS+ 14 - QG2 THR 96 12.41 +/- 2.49 1.690% * 0.6845% (0.04 0.02 0.02) = 0.341% HB2 GLU- 18 - QG2 THR 96 10.03 +/- 0.44 2.247% * 0.5003% (0.03 0.02 0.02) = 0.332% HB VAL 73 - QG2 THR 96 11.96 +/- 0.51 0.798% * 1.2981% (0.07 0.02 0.02) = 0.306% HB3 GLU- 56 - QG2 VAL 94 18.74 +/- 0.85 0.055% * 10.9509% (0.59 0.02 0.02) = 0.177% T HB3 GLU- 75 - QG2 VAL 94 15.19 +/- 0.57 0.184% * 2.1034% (0.11 0.02 0.02) = 0.114% HB2 PRO 86 - QG2 THR 96 15.56 +/- 0.57 0.162% * 1.9365% (0.10 0.02 0.02) = 0.093% HB3 GLU- 56 - QG2 THR 96 17.02 +/- 1.15 0.104% * 1.6760% (0.09 0.02 0.02) = 0.051% T HB3 GLU- 75 - QG2 THR 96 13.22 +/- 0.32 0.412% * 0.3219% (0.02 0.02 0.02) = 0.039% HB VAL 13 - QG2 THR 96 15.10 +/- 2.21 0.333% * 0.3514% (0.02 0.02 0.02) = 0.035% HG3 PRO 104 - QG2 VAL 94 25.08 +/- 1.22 0.010% * 9.5203% (0.51 0.02 0.02) = 0.028% HB2 LYS+ 108 - QG2 VAL 94 30.08 +/- 2.67 0.004% * 13.0815% (0.71 0.02 0.02) = 0.014% HG3 PRO 104 - QG2 THR 96 21.02 +/- 1.04 0.029% * 1.4571% (0.08 0.02 0.02) = 0.012% HB2 LYS+ 108 - QG2 THR 96 26.75 +/- 2.79 0.009% * 2.0021% (0.11 0.02 0.02) = 0.005% HG2 PRO 112 - QG2 VAL 94 34.34 +/- 4.92 0.002% * 6.4897% (0.35 0.02 0.02) = 0.004% HB3 GLU- 109 - QG2 VAL 94 31.02 +/- 3.15 0.003% * 3.2692% (0.18 0.02 0.02) = 0.003% HG3 PRO 112 - QG2 VAL 94 34.14 +/- 4.97 0.002% * 3.6452% (0.20 0.02 0.02) = 0.002% HB3 MET 118 - QG2 VAL 94 42.72 +/- 9.89 0.001% * 4.4721% (0.24 0.02 0.02) = 0.002% HG2 PRO 112 - QG2 THR 96 31.86 +/- 5.35 0.004% * 0.9932% (0.05 0.02 0.02) = 0.001% HB3 GLU- 109 - QG2 THR 96 28.20 +/- 3.53 0.007% * 0.5003% (0.03 0.02 0.02) = 0.001% HG3 PRO 116 - QG2 VAL 94 38.97 +/- 7.63 0.001% * 2.0229% (0.11 0.02 0.02) = 0.001% HG3 PRO 112 - QG2 THR 96 31.56 +/- 5.33 0.004% * 0.5579% (0.03 0.02 0.02) = 0.001% HB3 MET 118 - QG2 THR 96 40.84 +/-10.21 0.003% * 0.6845% (0.04 0.02 0.02) = 0.001% HG3 PRO 116 - QG2 THR 96 36.92 +/- 7.85 0.002% * 0.3096% (0.02 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 18 structures by 0.90 A, eliminated. Peak unassigned. Peak 3855 (1.45, 0.70, 21.32 ppm): 39 chemical-shift based assignments, quality = 0.641, support = 0.594, residual support = 0.68: HG13 ILE 48 - QG1 VAL 65 2.58 +/- 0.36 51.682% * 64.1691% (0.66 0.61 0.70) = 97.104% kept HG2 PRO 59 - QG1 VAL 65 3.10 +/- 1.05 36.389% * 2.4782% (0.78 0.02 0.38) = 2.640% HD3 LYS+ 44 - QG1 VAL 65 4.56 +/- 1.21 7.421% * 0.4588% (0.14 0.02 0.02) = 0.100% HG3 ARG+ 22 - QG2 THR 96 4.75 +/- 1.01 2.894% * 0.9655% (0.30 0.02 4.49) = 0.082% HG3 LYS+ 60 - QG1 VAL 65 5.39 +/- 0.73 0.679% * 2.4782% (0.78 0.02 0.12) = 0.049% HB3 LEU 67 - QG1 VAL 65 7.04 +/- 0.74 0.463% * 1.2752% (0.40 0.02 0.40) = 0.017% QG2 THR 38 - QG1 VAL 65 8.75 +/- 0.50 0.055% * 0.8086% (0.25 0.02 0.02) = 0.001% HB3 LEU 67 - QG2 THR 96 9.11 +/- 0.40 0.037% * 1.0482% (0.33 0.02 0.02) = 0.001% QB ALA 91 - QG2 VAL 94 6.82 +/- 0.28 0.185% * 0.1462% (0.05 0.02 0.02) = 0.001% HG3 LYS+ 55 - QG1 VAL 65 10.40 +/- 1.26 0.020% * 1.1745% (0.37 0.02 0.02) = 0.001% HG3 PRO 52 - QG1 VAL 65 10.21 +/- 0.58 0.016% * 1.4832% (0.47 0.02 0.02) = 0.001% HG3 PRO 52 - QG2 THR 96 10.26 +/- 0.65 0.015% * 1.2192% (0.38 0.02 0.02) = 0.001% HG LEU 90 - QG2 VAL 94 9.54 +/- 1.14 0.036% * 0.4481% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 22 - QG1 VAL 65 12.02 +/- 0.52 0.007% * 1.1745% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 22 - QG2 VAL 94 9.33 +/- 0.98 0.027% * 0.2629% (0.08 0.02 0.02) = 0.000% QB ALA 91 - QG2 THR 96 10.77 +/- 0.23 0.012% * 0.5370% (0.17 0.02 0.02) = 0.000% HG2 PRO 59 - QG2 THR 96 13.80 +/- 0.40 0.003% * 2.0371% (0.64 0.02 0.02) = 0.000% QG2 THR 38 - QG2 THR 96 11.65 +/- 0.32 0.008% * 0.6647% (0.21 0.02 0.02) = 0.000% HG3 PRO 52 - QG2 VAL 94 11.02 +/- 0.72 0.011% * 0.3319% (0.10 0.02 0.02) = 0.000% HG LEU 90 - QG2 THR 96 14.68 +/- 1.08 0.002% * 1.6458% (0.52 0.02 0.02) = 0.000% HG13 ILE 48 - QG2 THR 96 14.87 +/- 0.63 0.002% * 1.7244% (0.54 0.02 0.02) = 0.000% QG2 THR 38 - QG2 VAL 94 10.55 +/- 0.61 0.016% * 0.1810% (0.06 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 VAL 94 11.61 +/- 0.60 0.009% * 0.2854% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 55 - QG2 THR 96 14.81 +/- 1.71 0.002% * 0.9655% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 44 - QG2 THR 96 13.62 +/- 0.83 0.003% * 0.3771% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 60 - QG2 THR 96 19.02 +/- 0.51 0.000% * 2.0371% (0.64 0.02 0.02) = 0.000% HG2 PRO 59 - QG2 VAL 94 15.96 +/- 0.71 0.001% * 0.5546% (0.17 0.02 0.02) = 0.000% HG13 ILE 48 - QG2 VAL 94 16.32 +/- 0.82 0.001% * 0.4695% (0.15 0.02 0.02) = 0.000% QB ALA 91 - QG1 VAL 65 18.80 +/- 0.60 0.001% * 0.6532% (0.21 0.02 0.02) = 0.000% HG LEU 90 - QG1 VAL 65 24.16 +/- 1.44 0.000% * 2.0021% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 55 - QG2 VAL 94 16.84 +/- 1.42 0.001% * 0.2629% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 44 - QG2 VAL 94 15.75 +/- 0.91 0.001% * 0.1027% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG1 VAL 65 24.39 +/- 3.24 0.000% * 1.3783% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 113 - QG1 VAL 65 24.38 +/- 3.81 0.000% * 1.0770% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 60 - QG2 VAL 94 21.41 +/- 0.59 0.000% * 0.5546% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 113 - QG2 THR 96 32.78 +/- 6.68 0.000% * 0.8853% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG2 THR 96 32.95 +/- 5.90 0.000% * 1.1330% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 113 - QG2 VAL 94 35.02 +/- 6.13 0.000% * 0.2410% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG2 VAL 94 35.23 +/- 5.28 0.000% * 0.3085% (0.10 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3856 (8.18, 0.73, 22.10 ppm): 5 chemical-shift based assignments, quality = 0.469, support = 4.69, residual support = 38.1: * HN SER 41 - QG1 VAL 40 3.63 +/- 0.48 94.332% * 98.3535% (0.47 4.69 38.13) = 99.991% kept HN GLU- 45 - QG1 VAL 40 6.06 +/- 0.34 5.613% * 0.1510% (0.17 0.02 0.02) = 0.009% HN ALA 33 - QG1 VAL 40 13.71 +/- 0.35 0.040% * 0.6588% (0.74 0.02 0.02) = 0.000% HN GLN 16 - QG1 VAL 40 17.18 +/- 0.47 0.010% * 0.7200% (0.80 0.02 0.02) = 0.000% HN ALA 11 - QG1 VAL 40 18.72 +/- 0.76 0.006% * 0.1167% (0.13 0.02 0.02) = 0.000% Distance limit 5.32 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 = 4.56, residual support = 60.7: * HN VAL 40 - QG1 VAL 40 3.52 +/- 0.54 99.431% * 98.2958% (0.43 4.56 60.72) = 99.998% kept HN ILE 101 - QG1 VAL 40 11.26 +/- 0.70 0.127% * 0.7704% (0.77 0.02 0.02) = 0.001% HN VAL 62 - QG1 VAL 40 9.14 +/- 0.47 0.432% * 0.1302% (0.13 0.02 0.02) = 0.001% HN GLU- 56 - QG1 VAL 40 17.13 +/- 0.94 0.010% * 0.8036% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 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 = 1.35, residual support = 2.1: HB3 PHE 21 - QD1 LEU 23 2.44 +/- 0.39 100.000% * 97.3550% (0.08 1.35 2.10) = 100.000% kept HB3 ASP- 115 - QD1 LEU 23 29.29 +/- 6.10 0.000% * 2.6450% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3860 (2.95, 0.58, 22.45 ppm): 2 chemical-shift based assignments, quality = 0.0863, support = 0.75, residual support = 2.1: HB2 PHE 21 - QD1 LEU 23 3.56 +/- 0.48 99.942% * 98.9531% (0.09 0.75 2.10) = 99.999% kept HE3 LYS+ 60 - QD1 LEU 23 13.69 +/- 1.19 0.058% * 1.0469% (0.03 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3861 (9.37, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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 = 0.409, support = 3.48, residual support = 6.96: * HN SER 41 - QG2 THR 39 4.25 +/- 0.03 98.212% * 97.2835% (0.41 3.48 6.96) = 99.993% kept HN GLU- 45 - QG2 THR 39 8.43 +/- 0.11 1.623% * 0.3028% (0.22 0.02 0.02) = 0.005% HN ALA 33 - QG2 THR 39 12.61 +/- 0.21 0.146% * 1.1361% (0.83 0.02 0.02) = 0.002% HN GLN 16 - QG2 THR 39 19.33 +/- 0.52 0.011% * 1.0394% (0.76 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 39 20.79 +/- 1.24 0.008% * 0.2382% (0.17 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 3863 (8.08, -0.03, 22.30 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 5.43, residual support = 35.4: * HN GLU- 75 - QD1 LEU 74 3.54 +/- 0.17 99.993% * 98.7644% (0.96 5.43 35.43) = 100.000% kept HN ASN 15 - QD1 LEU 74 18.84 +/- 0.78 0.005% * 0.1032% (0.27 0.02 0.02) = 0.000% HN LYS+ 110 - QD1 LEU 74 28.49 +/- 3.24 0.001% * 0.3704% (0.97 0.02 0.02) = 0.000% HN MET 118 - QD1 LEU 74 40.21 +/- 9.45 0.001% * 0.1664% (0.44 0.02 0.02) = 0.000% HN CYS 121 - QD1 LEU 74 43.90 +/-10.82 0.000% * 0.3704% (0.97 0.02 0.02) = 0.000% HN VAL 122 - QD1 LEU 74 45.98 +/-11.44 0.000% * 0.2252% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3864 (6.74, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.957, support = 2.0, residual support = 2.75: * QE TYR 83 - QD1 LEU 74 2.32 +/- 0.28 99.991% * 99.0933% (0.96 2.00 2.75) = 100.000% kept HZ3 TRP 51 - QD1 LEU 74 11.59 +/- 0.37 0.009% * 0.9067% (0.88 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 3865 (4.97, -0.03, 22.30 ppm): 6 chemical-shift based assignments, quality = 0.512, support = 4.17, residual support = 54.2: * HA SER 69 - QD1 LEU 74 4.18 +/- 0.15 71.101% * 98.0819% (0.51 4.19 54.38) = 99.649% kept HA MET 97 - QD1 LEU 74 4.91 +/- 0.20 27.242% * 0.8729% (0.96 0.02 0.02) = 0.340% HA HIS+ 98 - QD1 LEU 74 8.05 +/- 0.20 1.392% * 0.5042% (0.55 0.02 0.02) = 0.010% HA ILE 101 - QD1 LEU 74 12.19 +/- 0.26 0.117% * 0.2476% (0.27 0.02 0.02) = 0.000% HA ALA 33 - QD1 LEU 74 12.20 +/- 0.27 0.117% * 0.1374% (0.15 0.02 0.02) = 0.000% HA PRO 31 - QD1 LEU 74 15.30 +/- 0.24 0.030% * 0.1560% (0.17 0.02 0.02) = 0.000% Distance limit 5.40 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 = 0.309, support = 0.392, residual support = 0.329: HB2 LEU 43 - QG2 VAL 47 4.76 +/- 0.78 51.077% * 85.8611% (0.32 0.41 0.34) = 95.414% kept HG3 PRO 59 - QG2 VAL 47 4.93 +/- 0.66 44.878% * 4.5285% (0.35 0.02 0.02) = 4.422% HB2 LEU 74 - QG2 VAL 47 7.97 +/- 0.38 2.057% * 2.3825% (0.18 0.02 0.02) = 0.107% QB ALA 33 - QG2 VAL 47 10.09 +/- 0.48 0.538% * 2.7467% (0.21 0.02 0.02) = 0.032% HG3 LYS+ 32 - QG2 VAL 47 8.72 +/- 0.72 1.396% * 0.6987% (0.05 0.02 0.02) = 0.021% QG2 THR 106 - QG2 VAL 47 15.70 +/- 1.43 0.054% * 3.7825% (0.29 0.02 0.02) = 0.004% Distance limit 5.06 A violated in 6 structures by 0.16 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3867 (2.65, 0.73, 22.13 ppm): 3 chemical-shift based assignments, quality = 0.814, support = 0.0172, residual support = 0.0172: HB3 ASP- 82 - QG1 VAL 40 8.23 +/- 0.47 86.688% * 36.0500% (0.94 0.02 0.02) = 86.158% kept HB3 ASP- 36 - QG1 VAL 40 11.30 +/- 0.52 13.246% * 37.7723% (0.99 0.02 0.02) = 13.794% HE2 LYS+ 120 - QG1 VAL 40 42.22 +/-12.02 0.066% * 26.1777% (0.69 0.02 0.02) = 0.047% Distance limit 5.45 A violated in 20 structures by 2.78 A, eliminated. Peak unassigned. Peak 3868 (3.92, 0.73, 22.13 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 4.51, residual support = 50.6: T HA LEU 74 - QG1 VAL 40 3.71 +/- 0.17 98.692% * 97.0493% (0.28 4.51 50.58) = 99.983% kept HB2 SER 77 - QG1 VAL 40 8.16 +/- 0.57 1.129% * 1.1818% (0.76 0.02 0.02) = 0.014% HB THR 96 - QG1 VAL 40 10.74 +/- 0.72 0.178% * 1.4628% (0.94 0.02 0.02) = 0.003% HA1 GLY 114 - QG1 VAL 40 32.50 +/- 5.27 0.001% * 0.3060% (0.20 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 3869 (1.15, 0.73, 22.13 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 4.25, residual support = 50.6: HB2 LEU 74 - QG1 VAL 40 2.02 +/- 0.51 95.764% * 93.6544% (0.25 4.25 50.58) = 99.946% kept * HB2 LEU 43 - QG1 VAL 40 3.68 +/- 0.77 4.214% * 1.1433% (0.65 0.02 28.64) = 0.054% HG3 PRO 59 - QG1 VAL 40 10.39 +/- 0.70 0.010% * 1.5330% (0.87 0.02 0.02) = 0.000% QB ALA 33 - QG1 VAL 40 11.19 +/- 0.25 0.009% * 1.5849% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG1 VAL 40 13.72 +/- 0.55 0.002% * 0.6633% (0.37 0.02 0.02) = 0.000% QG2 THR 106 - QG1 VAL 40 17.50 +/- 1.75 0.001% * 0.9298% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 40 28.65 +/- 3.61 0.000% * 0.4914% (0.28 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.38 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 = 4.59, residual support = 111.2: * O T HB VAL 47 - QG1 VAL 47 2.12 +/- 0.01 99.849% * 97.6450% (0.85 4.59 111.20) = 100.000% kept HG2 GLU- 45 - QG1 VAL 47 6.96 +/- 0.75 0.103% * 0.2245% (0.45 0.02 0.02) = 0.000% HB2 ASP- 28 - QG1 VAL 47 10.07 +/- 0.94 0.012% * 0.3694% (0.74 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG1 VAL 47 9.59 +/- 0.62 0.013% * 0.3113% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG1 VAL 47 13.61 +/- 0.63 0.002% * 0.4572% (0.91 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 47 10.63 +/- 1.38 0.010% * 0.0624% (0.12 0.02 0.02) = 0.000% T HB2 GLU- 56 - QG1 VAL 47 10.32 +/- 0.78 0.008% * 0.0712% (0.14 0.02 0.02) = 0.000% HG2 PRO 104 - QG1 VAL 47 13.86 +/- 1.39 0.002% * 0.2245% (0.45 0.02 0.02) = 0.000% HB VAL 105 - QG1 VAL 47 13.37 +/- 2.19 0.003% * 0.1424% (0.28 0.02 0.02) = 0.000% T HG2 PRO 112 - QG1 VAL 47 23.60 +/- 3.73 0.000% * 0.4297% (0.86 0.02 0.02) = 0.000% T HB VAL 87 - QG1 VAL 47 21.78 +/- 0.91 0.000% * 0.0624% (0.12 0.02 0.02) = 0.000% Distance limit 4.17 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) Peak 3874 (1.95, 0.93, 22.15 ppm): 45 chemical-shift based assignments, quality = 0.135, support = 2.61, residual support = 40.5: * O T HB VAL 73 - QG2 VAL 73 2.14 +/- 0.00 99.188% * 66.6526% (0.13 2.61 40.55) = 99.991% kept T HB2 GLU- 75 - QG2 VAL 73 5.64 +/- 0.82 0.481% * 0.8009% (0.21 0.02 0.02) = 0.006% HB3 LYS+ 55 - QG1 VAL 47 7.33 +/- 0.58 0.070% * 1.2874% (0.34 0.02 0.02) = 0.001% HB ILE 29 - QG1 VAL 47 7.09 +/- 1.00 0.184% * 0.2442% (0.06 0.02 0.02) = 0.001% T HB2 GLU- 75 - QG2 VAL 62 8.13 +/- 0.40 0.035% * 0.9064% (0.24 0.02 0.02) = 0.000% HB2 GLU- 75 - QG1 VAL 47 10.58 +/- 0.65 0.007% * 1.0658% (0.28 0.02 0.02) = 0.000% HB3 GLU- 56 - QG1 VAL 47 10.51 +/- 0.72 0.008% * 0.4304% (0.11 0.02 0.02) = 0.000% HB VAL 73 - QG1 VAL 47 11.78 +/- 0.97 0.004% * 0.6788% (0.18 0.02 0.02) = 0.000% T HB VAL 73 - QG2 VAL 62 11.73 +/- 0.92 0.004% * 0.5773% (0.15 0.02 0.02) = 0.000% HG3 PRO 31 - QG1 VAL 47 14.02 +/- 0.90 0.001% * 1.3192% (0.35 0.02 0.02) = 0.000% HB2 GLU- 10 - QG1 VAL 47 12.95 +/- 1.60 0.003% * 0.6252% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG2 VAL 62 13.84 +/- 0.47 0.001% * 1.0949% (0.29 0.02 0.02) = 0.000% HB2 PRO 35 - QG2 VAL 62 15.02 +/- 0.48 0.001% * 1.1835% (0.31 0.02 0.02) = 0.000% HG3 PRO 104 - QG1 VAL 47 14.12 +/- 1.62 0.002% * 0.5733% (0.15 0.02 0.02) = 0.000% HB2 PRO 35 - QG1 VAL 47 15.47 +/- 0.48 0.001% * 1.3915% (0.37 0.02 0.02) = 0.000% HG3 PRO 104 - QG2 VAL 62 14.60 +/- 1.65 0.002% * 0.4876% (0.13 0.02 0.02) = 0.000% HG3 PRO 104 - QG2 VAL 73 15.17 +/- 1.73 0.001% * 0.4309% (0.11 0.02 0.02) = 0.000% HB3 GLU- 109 - QG1 VAL 47 19.61 +/- 2.88 0.000% * 1.2507% (0.33 0.02 0.02) = 0.000% T HB ILE 29 - QG2 VAL 62 13.34 +/- 0.48 0.002% * 0.2077% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG2 VAL 73 17.65 +/- 1.48 0.000% * 0.9675% (0.26 0.02 0.02) = 0.000% HG3 PRO 116 - QG2 VAL 73 35.32 +/- 8.77 0.000% * 1.0273% (0.27 0.02 0.02) = 0.000% HB3 GLU- 109 - QG2 VAL 73 24.92 +/- 4.07 0.000% * 0.9399% (0.25 0.02 0.02) = 0.000% HB VAL 13 - QG1 VAL 47 19.62 +/- 1.71 0.000% * 1.3459% (0.36 0.02 0.02) = 0.000% HB3 GLU- 109 - QG2 VAL 62 20.17 +/- 2.88 0.000% * 1.0637% (0.28 0.02 0.02) = 0.000% HB2 PRO 35 - QG2 VAL 73 19.19 +/- 0.44 0.000% * 1.0457% (0.28 0.02 0.02) = 0.000% HB3 GLU- 56 - QG2 VAL 62 16.39 +/- 0.76 0.001% * 0.3661% (0.10 0.02 0.02) = 0.000% HG3 PRO 31 - QG2 VAL 62 19.69 +/- 0.51 0.000% * 1.1220% (0.30 0.02 0.02) = 0.000% T HB ILE 29 - QG2 VAL 73 15.16 +/- 0.66 0.001% * 0.1835% (0.05 0.02 0.02) = 0.000% HB2 PRO 116 - QG2 VAL 73 36.43 +/- 9.50 0.000% * 0.4699% (0.12 0.02 0.02) = 0.000% HB2 GLU- 10 - QG2 VAL 62 19.24 +/- 0.90 0.000% * 0.5318% (0.14 0.02 0.02) = 0.000% HG3 PRO 31 - QG2 VAL 73 22.77 +/- 0.60 0.000% * 0.9914% (0.26 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 73 28.86 +/- 6.16 0.000% * 0.4232% (0.11 0.02 0.02) = 0.000% HB2 GLU- 10 - QG2 VAL 73 20.53 +/- 1.47 0.000% * 0.4699% (0.12 0.02 0.02) = 0.000% HB3 GLU- 56 - QG2 VAL 73 20.12 +/- 1.82 0.000% * 0.3235% (0.09 0.02 0.02) = 0.000% T HG2 PRO 112 - QG1 VAL 47 23.60 +/- 3.73 0.000% * 0.5631% (0.15 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 62 23.89 +/- 4.15 0.000% * 0.4789% (0.13 0.02 0.02) = 0.000% HB2 PRO 86 - QG1 VAL 47 19.14 +/- 0.87 0.000% * 0.2442% (0.06 0.02 0.02) = 0.000% HG3 PRO 116 - QG2 VAL 62 30.36 +/- 5.87 0.000% * 1.1626% (0.31 0.02 0.02) = 0.000% HG3 PRO 116 - QG1 VAL 47 29.41 +/- 5.44 0.000% * 1.3670% (0.36 0.02 0.02) = 0.000% HB VAL 13 - QG2 VAL 62 25.89 +/- 1.57 0.000% * 1.1447% (0.30 0.02 0.02) = 0.000% HB VAL 13 - QG2 VAL 73 25.98 +/- 1.93 0.000% * 1.0114% (0.27 0.02 0.02) = 0.000% T HB2 PRO 86 - QG2 VAL 73 20.04 +/- 0.94 0.000% * 0.1835% (0.05 0.02 0.02) = 0.000% T HB2 PRO 86 - QG2 VAL 62 20.53 +/- 0.75 0.000% * 0.2077% (0.05 0.02 0.02) = 0.000% HB2 PRO 116 - QG2 VAL 62 31.45 +/- 6.54 0.000% * 0.5318% (0.14 0.02 0.02) = 0.000% HB2 PRO 116 - QG1 VAL 47 30.53 +/- 6.07 0.000% * 0.6252% (0.17 0.02 0.02) = 0.000% Distance limit 3.53 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) QG1 VAL 47 - QG1 VAL 47 (0.07) Peak 3876 (4.35, 0.96, 22.04 ppm): 12 chemical-shift based assignments, quality = 0.0794, support = 3.71, residual support = 31.7: * T HB THR 61 - QG2 VAL 62 3.62 +/- 0.36 98.128% * 96.1459% (0.08 3.71 31.68) = 99.994% kept HA LYS+ 60 - QG2 VAL 62 7.37 +/- 0.17 1.579% * 0.2738% (0.04 0.02 0.02) = 0.005% HA TRP 51 - QG2 VAL 62 11.37 +/- 0.46 0.120% * 0.3039% (0.05 0.02 0.02) = 0.000% T HB THR 61 - QG2 VAL 73 14.06 +/- 0.70 0.031% * 0.5605% (0.09 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 VAL 73 16.01 +/- 1.13 0.018% * 0.6892% (0.11 0.02 0.02) = 0.000% HA ALA 37 - QG2 VAL 62 13.33 +/- 0.40 0.046% * 0.1949% (0.03 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 VAL 62 17.48 +/- 1.79 0.013% * 0.6370% (0.10 0.02 0.02) = 0.000% HA TRP 51 - QG2 VAL 73 15.95 +/- 0.83 0.017% * 0.3288% (0.05 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 VAL 73 15.76 +/- 0.53 0.018% * 0.2962% (0.05 0.02 0.02) = 0.000% HA SER 27 - QG2 VAL 73 16.81 +/- 1.28 0.014% * 0.1866% (0.03 0.02 0.02) = 0.000% HA ALA 37 - QG2 VAL 73 17.68 +/- 0.61 0.008% * 0.2108% (0.03 0.02 0.02) = 0.000% HA SER 27 - QG2 VAL 62 17.78 +/- 0.63 0.008% * 0.1724% (0.03 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 3877 (7.07, 0.95, 22.14 ppm): 2 chemical-shift based assignments, quality = 0.151, support = 0.0161, residual support = 0.0161: QD TYR 83 - QG2 VAL 73 9.70 +/- 0.33 80.487% * 50.0937% (0.19 0.02 0.02) = 80.546% kept QD TYR 83 - QG2 VAL 62 12.33 +/- 0.43 19.513% * 49.9063% (0.19 0.02 0.02) = 19.454% Distance limit 5.50 A violated in 20 structures by 4.20 A, eliminated. Peak unassigned. Peak 3878 (6.87, 1.32, 21.79 ppm): 4 chemical-shift based assignments, quality = 0.479, support = 1.81, residual support = 2.52: * QD PHE 21 - QG2 THR 46 4.98 +/- 0.28 17.580% * 86.8768% (0.79 3.00 4.18) = 60.370% kept HZ PHE 21 - QG2 THR 46 3.76 +/- 0.31 82.403% * 12.1670% (0.44 0.75 4.18) = 39.630% HD22 ASN 15 - QG2 THR 46 15.90 +/- 1.45 0.017% * 0.2716% (0.37 0.02 0.02) = 0.000% HD21 ASN 119 - QG2 THR 46 37.76 +/- 7.17 0.000% * 0.6846% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3879 (3.18, 1.42, 21.49 ppm): 6 chemical-shift based assignments, quality = 0.81, support = 1.47, residual support = 5.81: * T HB3 PHE 34 - QG2 THR 38 2.45 +/- 0.31 99.611% * 95.1979% (0.81 1.47 5.81) = 99.994% kept HD3 ARG+ 84 - QG2 THR 38 6.42 +/- 0.43 0.368% * 1.4380% (0.90 0.02 0.02) = 0.006% T HB3 PHE 34 - HD3 LYS+ 44 13.13 +/- 0.59 0.006% * 1.4001% (0.88 0.02 0.02) = 0.000% HD3 ARG+ 84 - HD3 LYS+ 44 16.18 +/- 0.77 0.002% * 1.5577% (0.98 0.02 0.02) = 0.000% HB3 HIS+ 98 - HD3 LYS+ 44 11.81 +/- 1.23 0.010% * 0.2113% (0.13 0.02 0.02) = 0.000% HB3 HIS+ 98 - QG2 THR 38 13.73 +/- 0.27 0.004% * 0.1950% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.326, support = 0.0129, residual support = 0.0129: HA ILE 100 - HA VAL 65 5.77 +/- 0.32 62.140% * 2.9160% (0.50 0.02 0.02) = 64.681% kept HA GLN 102 - HA VAL 65 6.77 +/- 0.42 24.261% * 2.9160% (0.50 0.02 0.92) = 25.253% HA GLN 102 - HA VAL 105 8.91 +/- 1.01 6.193% * 1.4670% (0.25 0.02 0.02) = 3.243% HA SER 77 - HA VAL 73 10.85 +/- 0.27 1.481% * 4.1118% (0.71 0.02 0.02) = 2.174% HA ILE 100 - HA VAL 73 10.38 +/- 0.45 1.929% * 2.3435% (0.41 0.02 0.02) = 1.614% HA LYS+ 32 - HB3 SER 49 13.41 +/- 0.57 0.423% * 3.5079% (0.61 0.02 0.02) = 0.530% HA LYS+ 55 - HA VAL 65 12.60 +/- 1.13 0.690% * 1.8906% (0.33 0.02 0.02) = 0.466% HA GLN 102 - HA VAL 73 13.07 +/- 0.67 0.489% * 2.3435% (0.41 0.02 0.02) = 0.409% HB THR 79 - HA VAL 73 13.49 +/- 0.63 0.409% * 2.7017% (0.47 0.02 0.02) = 0.395% HA LYS+ 55 - HB3 SER 49 12.77 +/- 0.87 0.577% * 1.3342% (0.23 0.02 0.02) = 0.275% HA ILE 100 - HA VAL 105 14.11 +/- 0.98 0.326% * 1.4670% (0.25 0.02 0.02) = 0.170% HA LYS+ 32 - HA VAL 87 14.76 +/- 1.46 0.327% * 1.4241% (0.25 0.02 0.02) = 0.166% HA SER 77 - HA VAL 65 17.56 +/- 0.40 0.083% * 5.1163% (0.89 0.02 0.02) = 0.151% HA ILE 100 - HB3 SER 49 16.73 +/- 0.47 0.109% * 2.0579% (0.36 0.02 0.02) = 0.080% HB THR 79 - HA VAL 65 18.65 +/- 0.56 0.058% * 3.3617% (0.58 0.02 0.02) = 0.070% HA LYS+ 32 - HA VAL 65 20.43 +/- 0.36 0.033% * 4.9706% (0.86 0.02 0.02) = 0.059% HB THR 79 - HA VAL 87 16.11 +/- 0.63 0.137% * 0.9631% (0.17 0.02 0.02) = 0.047% HA LYS+ 55 - HA VAL 105 17.57 +/- 2.62 0.132% * 0.9511% (0.16 0.02 0.02) = 0.045% HA GLN 102 - HB3 SER 49 19.10 +/- 0.43 0.049% * 2.0579% (0.36 0.02 0.02) = 0.036% HA LYS+ 32 - HA VAL 73 22.06 +/- 0.31 0.020% * 3.9948% (0.69 0.02 0.02) = 0.029% HB THR 79 - HB3 SER 49 20.35 +/- 0.74 0.034% * 2.3724% (0.41 0.02 0.02) = 0.028% HA SER 77 - HB3 SER 49 23.05 +/- 0.75 0.016% * 3.6107% (0.62 0.02 0.02) = 0.020% HA LYS+ 55 - HA VAL 73 20.79 +/- 1.11 0.031% * 1.5194% (0.26 0.02 0.02) = 0.017% HA SER 77 - HA VAL 87 22.86 +/- 0.60 0.016% * 1.4658% (0.25 0.02 0.02) = 0.009% HA SER 77 - HA VAL 105 26.56 +/- 1.84 0.008% * 2.5740% (0.45 0.02 0.02) = 0.007% HA MET 126 - HA VAL 73 62.78 +/-17.93 0.005% * 3.2345% (0.56 0.02 0.02) = 0.006% HA CYS 123 - HA VAL 65 48.20 +/-12.22 0.002% * 5.1163% (0.89 0.02 0.02) = 0.003% HA CYS 123 - HA VAL 73 55.41 +/-15.62 0.002% * 4.1118% (0.71 0.02 0.02) = 0.003% HA CYS 123 - HA VAL 105 42.85 +/- 9.97 0.003% * 2.5740% (0.45 0.02 0.02) = 0.003% HA LYS+ 32 - HA VAL 105 30.90 +/- 1.54 0.003% * 2.5007% (0.43 0.02 0.02) = 0.003% HB THR 79 - HA VAL 105 29.26 +/- 1.37 0.004% * 1.6913% (0.29 0.02 0.02) = 0.002% HA MET 126 - HA VAL 65 56.01 +/-13.94 0.001% * 4.0246% (0.70 0.02 0.02) = 0.002% HA ILE 100 - HA VAL 87 29.72 +/- 0.53 0.004% * 0.8354% (0.14 0.02 0.02) = 0.001% HA CYS 123 - HB3 SER 49 47.20 +/- 9.74 0.001% * 3.6107% (0.62 0.02 0.02) = 0.001% HA MET 126 - HA VAL 105 50.89 +/-11.55 0.001% * 2.0248% (0.35 0.02 0.02) = 0.001% HA LYS+ 55 - HA VAL 87 31.67 +/- 1.32 0.003% * 0.5417% (0.09 0.02 0.02) = 0.000% HA GLN 102 - HA VAL 87 35.17 +/- 0.57 0.001% * 0.8354% (0.14 0.02 0.02) = 0.000% HA MET 126 - HB3 SER 49 54.84 +/-10.94 0.000% * 2.8403% (0.49 0.02 0.02) = 0.000% HA CYS 123 - HA VAL 87 67.09 +/-14.77 0.000% * 1.4658% (0.25 0.02 0.02) = 0.000% HA MET 126 - HA VAL 87 73.80 +/-17.08 0.000% * 1.1531% (0.20 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 15 structures by 0.38 A, eliminated. 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) HB3 SER 49 - HB3 SER 49 (0.61) HA VAL 105 - HA VAL 105 (0.27) HA VAL 87 - HA VAL 87 (0.06) Peak 3884 (1.98, 4.38, 63.05 ppm): 42 chemical-shift based assignments, quality = 0.332, support = 4.69, residual support = 49.6: * O HG3 PRO 104 - HA PRO 104 3.95 +/- 0.04 31.898% * 89.8726% (0.33 4.71 49.75) = 99.618% kept O HG2 PRO 112 - HA PRO 112 3.97 +/- 0.00 31.000% * 0.2101% (0.18 0.02 21.41) = 0.226% O HG3 PRO 112 - HA PRO 112 3.88 +/- 0.00 35.661% * 0.1180% (0.10 0.02 21.41) = 0.146% HB2 GLU- 18 - HA THR 95 7.75 +/- 0.63 0.641% * 0.1592% (0.14 0.02 0.02) = 0.004% HB2 LYS+ 108 - HA PRO 104 11.48 +/- 1.72 0.087% * 0.5248% (0.46 0.02 0.02) = 0.002% HB3 GLU- 109 - HA PRO 112 9.30 +/- 1.39 0.427% * 0.1058% (0.09 0.02 0.02) = 0.002% HB2 LYS+ 108 - HA PRO 112 12.65 +/- 1.90 0.070% * 0.4236% (0.37 0.02 0.02) = 0.001% HB2 PRO 86 - HA THR 95 12.45 +/- 0.72 0.035% * 0.6160% (0.54 0.02 0.02) = 0.001% HB3 GLU- 56 - HA PRO 104 16.29 +/- 3.28 0.014% * 0.4393% (0.38 0.02 0.02) = 0.000% HG3 PRO 116 - HA PRO 112 12.28 +/- 1.73 0.070% * 0.0655% (0.06 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA THR 95 14.93 +/- 2.51 0.020% * 0.2177% (0.19 0.02 0.02) = 0.000% HB VAL 73 - HA THR 95 15.14 +/- 0.51 0.010% * 0.4129% (0.36 0.02 0.02) = 0.000% HB3 GLU- 109 - HA PRO 104 15.01 +/- 2.11 0.020% * 0.1311% (0.11 0.02 0.02) = 0.000% HB3 GLU- 56 - HA PRO 112 24.38 +/- 6.61 0.004% * 0.3546% (0.31 0.02 0.02) = 0.000% HB VAL 73 - HA PRO 104 17.97 +/- 1.20 0.004% * 0.3402% (0.30 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA THR 95 14.88 +/- 0.40 0.011% * 0.1024% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - HA PRO 104 21.23 +/- 3.92 0.003% * 0.2603% (0.23 0.02 0.02) = 0.000% HG3 PRO 112 - HA PRO 104 20.52 +/- 3.93 0.005% * 0.1462% (0.13 0.02 0.02) = 0.000% HB VAL 13 - HA THR 95 18.31 +/- 2.75 0.006% * 0.1118% (0.10 0.02 0.02) = 0.000% HB3 MET 118 - HA PRO 112 18.98 +/- 1.64 0.003% * 0.1448% (0.13 0.02 0.02) = 0.000% HG3 PRO 104 - HA PRO 112 22.59 +/- 2.95 0.001% * 0.3082% (0.27 0.02 0.02) = 0.000% HB3 GLU- 56 - HA THR 95 24.25 +/- 0.90 0.001% * 0.5332% (0.47 0.02 0.02) = 0.000% HG3 PRO 116 - HA PRO 104 29.50 +/- 6.46 0.003% * 0.0811% (0.07 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 104 18.93 +/- 0.80 0.003% * 0.0844% (0.07 0.02 0.02) = 0.000% HB VAL 73 - HA PRO 112 35.25 +/- 6.33 0.000% * 0.2746% (0.24 0.02 0.02) = 0.000% HG3 PRO 104 - HA THR 95 28.98 +/- 1.48 0.000% * 0.4635% (0.40 0.02 0.02) = 0.000% HB3 MET 118 - HA PRO 104 35.08 +/- 8.23 0.000% * 0.1794% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA THR 95 35.64 +/- 2.97 0.000% * 0.6369% (0.56 0.02 0.02) = 0.000% HB2 PRO 86 - HA PRO 104 36.40 +/- 0.86 0.000% * 0.5075% (0.44 0.02 0.02) = 0.000% HB2 GLU- 18 - HA PRO 104 29.71 +/- 0.96 0.000% * 0.1311% (0.11 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA PRO 104 33.58 +/- 2.30 0.000% * 0.1794% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 95 41.35 +/- 6.12 0.000% * 0.3160% (0.28 0.02 0.02) = 0.000% HB3 GLU- 109 - HA THR 95 37.24 +/- 3.95 0.000% * 0.1592% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 112 34.69 +/- 4.98 0.000% * 0.0681% (0.06 0.02 0.02) = 0.000% HG3 PRO 112 - HA THR 95 41.04 +/- 6.12 0.000% * 0.1775% (0.15 0.02 0.02) = 0.000% HB3 MET 118 - HA THR 95 51.97 +/-11.90 0.000% * 0.2177% (0.19 0.02 0.02) = 0.000% HB2 PRO 86 - HA PRO 112 48.64 +/- 5.75 0.000% * 0.4097% (0.36 0.02 0.02) = 0.000% HB VAL 13 - HA PRO 104 36.00 +/- 1.46 0.000% * 0.0921% (0.08 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA PRO 112 43.75 +/- 6.09 0.000% * 0.1448% (0.13 0.02 0.02) = 0.000% HG3 PRO 116 - HA THR 95 47.44 +/- 9.29 0.000% * 0.0985% (0.09 0.02 0.02) = 0.000% HB2 GLU- 18 - HA PRO 112 41.71 +/- 5.35 0.000% * 0.1058% (0.09 0.02 0.02) = 0.000% HB VAL 13 - HA PRO 112 45.08 +/- 6.86 0.000% * 0.0743% (0.06 0.02 0.02) = 0.000% Distance limit 4.90 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 = 0.278, support = 4.27, residual support = 49.7: * O T HB2 PRO 104 - HA PRO 104 2.73 +/- 0.00 88.289% * 87.5040% (0.28 4.27 49.75) = 99.980% kept O HG2 PRO 112 - HA PRO 112 3.97 +/- 0.00 9.367% * 0.0847% (0.06 0.02 21.41) = 0.010% HB VAL 94 - HA THR 95 5.17 +/- 0.23 1.994% * 0.3076% (0.21 0.02 30.11) = 0.008% HB3 LYS+ 60 - HA PRO 104 9.97 +/- 1.90 0.084% * 0.4639% (0.32 0.02 0.02) = 0.001% T HB2 PRO 59 - HA PRO 104 10.75 +/- 1.49 0.034% * 0.6388% (0.43 0.02 0.02) = 0.000% HB2 GLU- 109 - HA PRO 112 9.73 +/- 1.50 0.108% * 0.1359% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA PRO 104 11.20 +/- 0.49 0.019% * 0.6517% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA PRO 112 12.06 +/- 1.93 0.035% * 0.2653% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA THR 95 11.55 +/- 0.52 0.016% * 0.5302% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA PRO 104 12.58 +/- 1.50 0.013% * 0.3287% (0.22 0.02 0.02) = 0.000% HD2 PRO 59 - HA PRO 104 12.39 +/- 2.01 0.016% * 0.2303% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA PRO 112 14.97 +/- 2.41 0.006% * 0.2868% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA THR 95 13.85 +/- 0.85 0.006% * 0.2796% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA THR 95 17.48 +/- 0.37 0.001% * 0.7910% (0.54 0.02 0.02) = 0.000% HB2 GLU- 109 - HA PRO 104 14.72 +/- 1.88 0.006% * 0.1684% (0.11 0.02 0.02) = 0.000% T HB2 PRO 59 - HA THR 95 20.32 +/- 0.45 0.001% * 0.7753% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA PRO 112 22.25 +/- 4.89 0.001% * 0.3744% (0.25 0.02 0.02) = 0.000% T HB2 PRO 104 - HA PRO 112 20.97 +/- 2.98 0.001% * 0.3306% (0.22 0.02 0.02) = 0.000% HD2 PRO 59 - HA THR 95 20.32 +/- 0.53 0.001% * 0.2796% (0.19 0.02 0.02) = 0.000% T HB2 PRO 59 - HA PRO 112 25.08 +/- 4.03 0.000% * 0.5156% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA PRO 104 22.97 +/- 0.95 0.000% * 0.4368% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HA PRO 104 21.23 +/- 3.92 0.001% * 0.1049% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA PRO 112 29.18 +/- 4.81 0.000% * 0.5260% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA PRO 104 32.01 +/- 7.78 0.000% * 0.3553% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA THR 95 25.39 +/- 0.91 0.000% * 0.5630% (0.38 0.02 0.02) = 0.000% HD2 PRO 59 - HA PRO 112 24.83 +/- 4.65 0.000% * 0.1859% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA PRO 112 39.54 +/- 7.32 0.000% * 0.3526% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA PRO 104 24.49 +/- 1.26 0.000% * 0.2303% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA PRO 112 41.00 +/- 8.22 0.000% * 0.1859% (0.13 0.02 0.02) = 0.000% T HB2 PRO 104 - HA THR 95 29.18 +/- 0.75 0.000% * 0.4971% (0.34 0.02 0.02) = 0.000% HB VAL 94 - HA PRO 104 29.85 +/- 1.05 0.000% * 0.2534% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA THR 95 36.27 +/- 3.18 0.000% * 0.3989% (0.27 0.02 0.02) = 0.000% HB2 GLU- 109 - HA THR 95 36.79 +/- 3.71 0.000% * 0.2044% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA THR 95 49.71 +/-10.50 0.000% * 0.4312% (0.29 0.02 0.02) = 0.000% HB VAL 94 - HA PRO 112 42.83 +/- 6.12 0.000% * 0.2046% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 95 41.35 +/- 6.12 0.000% * 0.1274% (0.09 0.02 0.02) = 0.000% Distance limit 4.47 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 = 3.85, residual support = 27.6: * QG2 VAL 47 - QG2 THR 46 3.05 +/- 0.53 100.000% *100.0000% (0.13 3.85 27.59) = 100.000% kept Distance limit 5.47 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 = 0.823, support = 2.25, residual support = 19.3: * T HA LYS+ 44 - HB VAL 47 3.04 +/- 0.57 98.844% * 96.5156% (0.82 2.25 19.26) = 99.995% kept T HA LYS+ 44 - HB3 GLU- 75 7.51 +/- 0.42 0.637% * 0.4967% (0.48 0.02 0.02) = 0.003% HA1 GLY 26 - HB2 GLU- 56 11.49 +/- 3.10 0.286% * 0.1862% (0.18 0.02 0.02) = 0.001% HA1 GLY 26 - HB VAL 47 13.10 +/- 0.89 0.050% * 0.9716% (0.93 0.02 0.02) = 0.001% HB2 SER 69 - HB3 GLU- 75 10.10 +/- 0.62 0.127% * 0.3607% (0.35 0.02 0.02) = 0.000% HB2 SER 69 - HB VAL 47 12.09 +/- 0.51 0.046% * 0.6230% (0.60 0.02 0.02) = 0.000% HA1 GLY 26 - HB3 GLU- 75 19.98 +/- 0.91 0.002% * 0.5625% (0.54 0.02 0.02) = 0.000% T HA LYS+ 44 - HB2 GLU- 56 16.51 +/- 0.91 0.007% * 0.1644% (0.16 0.02 0.02) = 0.000% HB2 SER 69 - HB2 GLU- 56 22.73 +/- 1.75 0.001% * 0.1194% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 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) Peak 3891 (4.21, 2.01, 30.52 ppm): 45 chemical-shift based assignments, quality = 0.248, support = 2.95, residual support = 12.4: O HA GLU- 10 - HB3 GLU- 10 2.97 +/- 0.07 92.057% * 71.4053% (0.25 2.96 12.39) = 99.922% kept T HA LYS+ 108 - HB3 GLU- 107 5.17 +/- 0.45 4.019% * 0.5233% (0.27 0.02 3.81) = 0.032% HA GLU- 12 - HB3 GLU- 10 7.16 +/- 0.88 0.689% * 1.6763% (0.86 0.02 0.02) = 0.018% T HA GLU- 12 - HB2 HIS+ 14 7.00 +/- 0.54 0.614% * 1.7219% (0.88 0.02 0.02) = 0.016% HA GLU- 109 - HB3 GLU- 107 7.62 +/- 0.73 0.408% * 1.3667% (0.70 0.02 0.02) = 0.008% T HA GLU- 10 - HB2 HIS+ 14 8.69 +/- 1.79 0.343% * 0.4961% (0.25 0.02 0.02) = 0.003% HA GLU- 54 - HB3 GLU- 56 6.66 +/- 1.10 1.556% * 0.0175% (0.01 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 75 8.86 +/- 0.34 0.139% * 0.1633% (0.08 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 10 13.74 +/- 3.76 0.036% * 0.4829% (0.25 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 10 16.94 +/- 1.78 0.003% * 1.0769% (0.55 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 10 17.31 +/- 2.05 0.003% * 0.9139% (0.47 0.02 0.02) = 0.000% T HA ASP- 82 - HB3 GLU- 75 14.03 +/- 0.34 0.009% * 0.3160% (0.16 0.02 0.02) = 0.000% HA SER 49 - HB3 GLU- 56 11.71 +/- 2.80 0.072% * 0.0331% (0.02 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLU- 10 20.56 +/- 2.66 0.001% * 1.5067% (0.77 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 107 20.94 +/- 4.75 0.002% * 0.9902% (0.51 0.02 0.02) = 0.000% HA ASP- 82 - HB2 HIS+ 14 21.36 +/- 2.34 0.001% * 1.5477% (0.79 0.02 0.02) = 0.000% HA GLU- 54 - HB2 HIS+ 14 18.41 +/- 1.89 0.002% * 0.4961% (0.25 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 107 23.21 +/- 4.60 0.001% * 1.1669% (0.60 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 56 13.98 +/- 3.05 0.022% * 0.0390% (0.02 0.02 0.02) = 0.000% T HB3 SER 49 - HB2 HIS+ 14 22.22 +/- 2.44 0.001% * 1.1062% (0.57 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 10 20.52 +/- 1.00 0.001% * 0.7787% (0.40 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 75 17.15 +/- 0.64 0.003% * 0.2258% (0.12 0.02 0.02) = 0.000% T HA SER 49 - HB2 HIS+ 14 22.73 +/- 2.26 0.001% * 0.9387% (0.48 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 75 17.11 +/- 0.33 0.003% * 0.1916% (0.10 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 107 23.80 +/- 4.21 0.001% * 0.5233% (0.27 0.02 0.02) = 0.000% HA ALA 42 - HB2 HIS+ 14 24.59 +/- 2.40 0.000% * 0.7999% (0.41 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 107 25.79 +/- 3.08 0.000% * 0.8438% (0.43 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 56 20.34 +/- 4.45 0.003% * 0.0457% (0.02 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 GLU- 56 18.41 +/- 4.01 0.005% * 0.0175% (0.01 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 GLU- 56 19.83 +/- 4.95 0.004% * 0.0175% (0.01 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 GLU- 56 22.14 +/- 3.22 0.001% * 0.0607% (0.03 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 10 35.07 +/- 4.35 0.000% * 1.2613% (0.65 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLU- 107 37.45 +/- 3.18 0.000% * 1.6326% (0.84 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 GLU- 75 28.44 +/- 1.30 0.000% * 0.3515% (0.18 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 GLU- 75 23.39 +/- 1.11 0.000% * 0.1013% (0.05 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 GLU- 107 38.70 +/- 3.37 0.000% * 1.8164% (0.93 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 23.98 +/- 0.67 0.000% * 0.1013% (0.05 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 75 29.13 +/- 2.57 0.000% * 0.2645% (0.14 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 GLU- 107 34.19 +/- 4.10 0.000% * 0.5233% (0.27 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 10 34.73 +/- 4.51 0.000% * 0.4829% (0.25 0.02 0.02) = 0.000% HA GLU- 109 - HB2 HIS+ 14 40.32 +/- 3.47 0.000% * 1.2956% (0.67 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 56 21.36 +/- 1.37 0.001% * 0.0282% (0.01 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 GLU- 75 27.83 +/- 2.07 0.000% * 0.1013% (0.05 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 HIS+ 14 39.87 +/- 3.51 0.000% * 0.4961% (0.25 0.02 0.02) = 0.000% T HA ASP- 82 - HB3 GLU- 56 30.42 +/- 1.02 0.000% * 0.0546% (0.03 0.02 0.02) = 0.000% Reference assignment not found: HA GLU- 75 - HB3 GLU- 75 Distance limit 4.15 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 = 0.237, support = 5.42, residual support = 65.5: O HN ILE 29 - HB ILE 29 2.19 +/- 0.01 94.618% * 98.4635% (0.24 5.42 65.51) = 99.976% kept * O HN LEU 23 - HB2 LEU 23 3.57 +/- 0.17 5.332% * 0.4123% (0.27 0.02 167.78) = 0.024% HN ILE 29 - HB2 LEU 23 9.19 +/- 0.27 0.018% * 0.9700% (0.63 0.02 0.02) = 0.000% HN LEU 23 - HB ILE 29 8.29 +/- 0.37 0.033% * 0.1543% (0.10 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.89 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 = 0.249, support = 2.25, residual support = 38.0: * T HB ILE 29 - HB3 PHE 21 4.33 +/- 0.20 88.327% * 94.3860% (0.25 2.25 37.99) = 99.901% kept T HB2 LEU 23 - HB3 PHE 21 6.33 +/- 0.31 9.832% * 0.7592% (0.23 0.02 2.10) = 0.089% HB2 GLU- 10 - HB3 PHE 21 11.08 +/- 1.66 0.459% * 0.7592% (0.23 0.02 0.02) = 0.004% HB3 LYS+ 55 - HB3 PHE 21 9.78 +/- 1.14 0.948% * 0.3480% (0.10 0.02 0.02) = 0.004% HB3 ARG+ 53 - HB3 PHE 21 12.02 +/- 0.60 0.204% * 0.1885% (0.06 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PHE 21 13.27 +/- 0.33 0.106% * 0.3177% (0.09 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PHE 21 14.89 +/- 0.25 0.054% * 0.5134% (0.15 0.02 0.02) = 0.000% HB3 GLN 102 - HB3 PHE 21 15.85 +/- 0.44 0.039% * 0.3795% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB3 PHE 21 19.13 +/- 0.79 0.013% * 0.5476% (0.16 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 PHE 21 18.23 +/- 0.29 0.016% * 0.1675% (0.05 0.02 0.02) = 0.000% HB2 PRO 112 - HB3 PHE 21 32.92 +/- 5.40 0.001% * 0.4596% (0.14 0.02 0.02) = 0.000% HB2 PRO 116 - HB3 PHE 21 39.68 +/- 8.27 0.000% * 0.7592% (0.23 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PHE 21 32.09 +/- 5.03 0.001% * 0.2842% (0.08 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 PHE 21 38.37 +/- 7.52 0.000% * 0.1306% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3895 (1.93, 2.97, 39.90 ppm): 14 chemical-shift based assignments, quality = 0.327, support = 4.78, residual support = 38.0: * T HB ILE 29 - HB2 PHE 21 2.79 +/- 0.19 99.512% * 97.2757% (0.33 4.78 37.99) = 99.998% kept T HB2 LEU 23 - HB2 PHE 21 7.54 +/- 0.33 0.297% * 0.3684% (0.30 0.02 2.10) = 0.001% HB2 GLU- 10 - HB2 PHE 21 9.63 +/- 1.55 0.094% * 0.3684% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 PHE 21 10.52 +/- 1.04 0.048% * 0.1689% (0.14 0.02 0.02) = 0.000% HG3 PRO 31 - HB2 PHE 21 11.68 +/- 0.29 0.019% * 0.1542% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 PHE 21 11.66 +/- 0.64 0.022% * 0.0915% (0.07 0.02 0.02) = 0.000% HB2 GLU- 75 - HB2 PHE 21 15.89 +/- 0.29 0.003% * 0.2491% (0.20 0.02 0.02) = 0.000% HB3 GLN 102 - HB2 PHE 21 17.56 +/- 0.46 0.002% * 0.1842% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB2 PHE 21 20.55 +/- 0.79 0.001% * 0.2657% (0.21 0.02 0.02) = 0.000% HB2 PRO 35 - HB2 PHE 21 17.45 +/- 0.32 0.002% * 0.0813% (0.07 0.02 0.02) = 0.000% HB2 PRO 112 - HB2 PHE 21 33.98 +/- 5.55 0.000% * 0.2230% (0.18 0.02 0.02) = 0.000% HB2 PRO 116 - HB2 PHE 21 40.51 +/- 8.37 0.000% * 0.3684% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PHE 21 33.16 +/- 5.15 0.000% * 0.1379% (0.11 0.02 0.02) = 0.000% HG3 PRO 116 - HB2 PHE 21 39.21 +/- 7.64 0.000% * 0.0634% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.975, support = 2.25, residual support = 38.0: * HB3 PHE 21 - HB ILE 29 4.33 +/- 0.20 89.969% * 98.0222% (0.98 2.25 37.99) = 99.950% kept HB3 PHE 21 - HB2 LEU 23 6.33 +/- 0.31 10.027% * 0.4362% (0.49 0.02 2.10) = 0.050% HB3 ASP- 115 - HB2 LEU 23 33.55 +/- 7.53 0.001% * 0.4163% (0.47 0.02 0.02) = 0.000% HB3 ASP- 115 - HB ILE 29 38.86 +/- 7.33 0.000% * 0.8316% (0.93 0.02 0.02) = 0.000% HE3 LYS+ 120 - HB2 LEU 23 44.38 +/-12.84 0.001% * 0.0980% (0.11 0.02 0.02) = 0.000% HE3 LYS+ 120 - HB ILE 29 49.06 +/-13.15 0.000% * 0.1957% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3897 (7.81, 4.11, 67.75 ppm): 5 chemical-shift based assignments, quality = 0.234, support = 4.21, residual support = 32.1: * O HN THR 46 - HA THR 46 2.86 +/- 0.01 99.968% * 95.2709% (0.23 4.21 32.07) = 100.000% kept HN LYS+ 63 - HA THR 46 11.40 +/- 0.44 0.025% * 0.9560% (0.49 0.02 0.02) = 0.000% HN LYS+ 55 - HA THR 46 14.54 +/- 0.22 0.006% * 1.8130% (0.94 0.02 0.02) = 0.000% HN ALA 93 - HA THR 46 23.20 +/- 0.62 0.000% * 1.4550% (0.75 0.02 0.02) = 0.000% HN VAL 87 - HA THR 46 22.36 +/- 0.99 0.000% * 0.5052% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.75, residual support = 2.49: HN SER 49 - HA THR 46 3.45 +/- 0.08 99.867% * 78.0649% (0.46 0.75 2.49) = 99.995% kept HN GLY 58 - HA THR 46 12.36 +/- 1.29 0.061% * 2.7667% (0.61 0.02 0.02) = 0.002% HN LEU 67 - HA THR 46 12.46 +/- 0.38 0.047% * 3.2684% (0.72 0.02 0.02) = 0.002% HN LYS+ 81 - HA THR 46 14.34 +/- 0.32 0.020% * 3.2684% (0.72 0.02 0.02) = 0.001% HN THR 106 - HA THR 46 21.82 +/- 1.95 0.002% * 4.1274% (0.91 0.02 0.02) = 0.000% HN GLU- 12 - HA THR 46 21.28 +/- 1.14 0.002% * 3.7098% (0.81 0.02 0.02) = 0.000% HN ASN 89 - HA THR 46 22.64 +/- 1.39 0.001% * 0.8464% (0.19 0.02 0.02) = 0.000% HN ASP- 115 - HA THR 46 35.25 +/- 5.55 0.000% * 3.9480% (0.87 0.02 0.02) = 0.000% Distance limit 5.43 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 = 3.97, residual support = 23.7: * T HB3 PHE 21 - QG2 VAL 99 2.29 +/- 0.17 100.000% * 98.9648% (0.03 3.97 23.69) = 100.000% kept HB3 ASP- 115 - QG2 VAL 99 30.68 +/- 6.18 0.000% * 1.0352% (0.06 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 3901 (7.34, 1.57, 42.17 ppm): 14 chemical-shift based assignments, quality = 0.933, support = 0.627, residual support = 28.9: QE PHE 34 - HB ILE 19 3.28 +/- 0.49 68.518% * 86.0602% (0.94 0.63 29.22) = 99.043% kept * QD PHE 34 - HB ILE 19 3.96 +/- 0.39 24.132% * 1.5947% (0.55 0.02 29.22) = 0.646% HZ PHE 34 - HB ILE 19 5.00 +/- 0.67 6.322% * 2.7184% (0.94 0.02 29.22) = 0.289% HN ARG+ 84 - HB ILE 19 7.27 +/- 0.69 0.774% * 1.2629% (0.44 0.02 0.02) = 0.016% HN VAL 47 - HB ILE 19 8.99 +/- 0.45 0.204% * 1.3711% (0.47 0.02 0.02) = 0.005% HZ2 TRP 51 - HB ILE 19 13.55 +/- 0.43 0.018% * 2.7184% (0.94 0.02 0.02) = 0.001% QE PHE 34 - HB3 LEU 90 16.16 +/- 1.08 0.007% * 0.7982% (0.28 0.02 0.02) = 0.000% QD PHE 34 - HB3 LEU 90 15.48 +/- 0.98 0.009% * 0.4682% (0.16 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 LEU 90 15.26 +/- 0.77 0.009% * 0.3708% (0.13 0.02 0.02) = 0.000% HZ PHE 34 - HB3 LEU 90 19.12 +/- 1.29 0.002% * 0.7982% (0.28 0.02 0.02) = 0.000% HE22 GLN 102 - HB ILE 19 18.06 +/- 0.98 0.003% * 0.4933% (0.17 0.02 0.02) = 0.000% HN VAL 47 - HB3 LEU 90 24.80 +/- 1.06 0.000% * 0.4026% (0.14 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 LEU 90 27.98 +/- 1.18 0.000% * 0.7982% (0.28 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LEU 90 32.73 +/- 1.31 0.000% * 0.1448% (0.05 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.53 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 = 0.433, support = 3.82, residual support = 149.8: * HA LEU 43 - QD2 LEU 43 3.19 +/- 0.79 25.401% * 89.6505% (0.56 4.97 195.23) = 76.733% kept T HB3 SER 69 - QD2 LEU 74 2.35 +/- 0.59 74.283% * 9.2947% (0.08 3.70 54.38) = 23.265% HA LEU 43 - QD2 LEU 74 7.64 +/- 0.81 0.095% * 0.3713% (0.58 0.02 0.02) = 0.001% T HB3 SER 69 - QD2 LEU 43 7.25 +/- 1.30 0.219% * 0.0488% (0.08 0.02 0.02) = 0.000% HD3 PRO 104 - QD2 LEU 74 15.92 +/- 1.07 0.001% * 0.3220% (0.50 0.02 0.02) = 0.000% HD3 PRO 104 - QD2 LEU 43 18.64 +/- 1.33 0.000% * 0.3126% (0.49 0.02 0.02) = 0.000% Distance limit 4.84 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 = 0.465, support = 2.25, residual support = 19.3: * HN VAL 47 - HA LYS+ 44 3.61 +/- 0.10 97.887% * 93.0583% (0.47 2.25 19.26) = 99.967% kept QE PHE 34 - HA LYS+ 44 8.14 +/- 0.50 0.839% * 1.6400% (0.92 0.02 0.02) = 0.015% HZ PHE 34 - HA LYS+ 44 9.03 +/- 0.51 0.436% * 1.6400% (0.92 0.02 0.02) = 0.008% HZ2 TRP 51 - HA LYS+ 44 9.69 +/- 0.38 0.274% * 1.6400% (0.92 0.02 0.02) = 0.005% QD PHE 34 - HA LYS+ 44 9.05 +/- 0.33 0.411% * 0.9621% (0.54 0.02 0.02) = 0.004% HE22 GLN 102 - HA LYS+ 44 11.59 +/- 1.16 0.120% * 0.2976% (0.17 0.02 0.02) = 0.000% HN ARG+ 84 - HA LYS+ 44 13.85 +/- 0.53 0.032% * 0.7619% (0.43 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 3904 (7.89, 3.52, 61.26 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 4.74, residual support = 58.9: * O HN LYS+ 44 - HA LYS+ 44 2.81 +/- 0.04 99.989% * 99.2433% (0.96 4.74 58.85) = 100.000% kept HN THR 38 - HA LYS+ 44 12.91 +/- 0.24 0.011% * 0.1571% (0.36 0.02 0.02) = 0.000% HN LEU 90 - HA LYS+ 44 25.14 +/- 1.02 0.000% * 0.3959% (0.90 0.02 0.02) = 0.000% HD22 ASN 89 - HA LYS+ 44 25.63 +/- 2.36 0.000% * 0.2037% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.32, residual support = 24.2: * O HN GLU- 45 - HA LYS+ 44 3.60 +/- 0.02 93.423% * 96.5630% (0.62 5.32 24.22) = 99.971% kept HN LEU 67 - HA LYS+ 44 5.93 +/- 0.39 5.038% * 0.3630% (0.62 0.02 0.02) = 0.020% HN SER 49 - HA LYS+ 44 7.31 +/- 0.29 1.387% * 0.5032% (0.86 0.02 0.02) = 0.008% HN GLY 58 - HA LYS+ 44 11.85 +/- 0.91 0.084% * 0.4288% (0.73 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 44 12.98 +/- 0.47 0.044% * 0.3630% (0.62 0.02 0.02) = 0.000% HN VAL 105 - HA LYS+ 44 16.86 +/- 1.26 0.010% * 0.4867% (0.83 0.02 0.02) = 0.000% HN VAL 94 - HA LYS+ 44 19.26 +/- 0.52 0.004% * 0.5032% (0.86 0.02 0.02) = 0.000% HN ALA 11 - HA LYS+ 44 20.57 +/- 1.16 0.003% * 0.4074% (0.69 0.02 0.02) = 0.000% HN GLU- 12 - HA LYS+ 44 22.55 +/- 1.40 0.002% * 0.2952% (0.50 0.02 0.02) = 0.000% HN THR 106 - HA LYS+ 44 18.82 +/- 1.19 0.005% * 0.0866% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3906 (1.79, 3.52, 61.29 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 LYS+ 63 - HA LYS+ 44 10.00 +/- 0.56 44.525% * 13.2175% (0.88 0.02 0.02) = 48.306% HB3 LYS+ 63 - HA LYS+ 44 10.33 +/- 0.42 36.291% * 12.8983% (0.86 0.02 0.02) = 38.422% HB2 ARG+ 84 - HA LYS+ 44 14.56 +/- 0.95 5.082% * 9.0389% (0.60 0.02 0.02) = 3.770% HB3 GLU- 18 - HA LYS+ 44 14.50 +/- 0.53 4.921% * 7.9106% (0.53 0.02 0.02) = 3.195% HG2 ARG+ 84 - HA LYS+ 44 15.27 +/- 1.24 4.012% * 8.4748% (0.57 0.02 0.02) = 2.791% HG3 ARG+ 53 - HA LYS+ 44 17.84 +/- 0.80 1.414% * 11.6709% (0.78 0.02 0.02) = 1.355% HG2 PRO 31 - HA LYS+ 44 18.61 +/- 0.49 1.089% * 13.4845% (0.90 0.02 0.02) = 1.205% HD3 LYS+ 72 - HA LYS+ 44 17.07 +/- 0.81 1.905% * 3.4841% (0.23 0.02 0.02) = 0.545% HB3 LYS+ 108 - HA LYS+ 44 24.38 +/- 2.59 0.258% * 12.8983% (0.86 0.02 0.02) = 0.273% HB2 GLU- 109 - HA LYS+ 44 25.17 +/- 3.04 0.233% * 4.7662% (0.32 0.02 0.02) = 0.091% HG3 LYS+ 108 - HA LYS+ 44 24.68 +/- 3.10 0.272% * 2.1559% (0.14 0.02 0.02) = 0.048% Peak unassigned. Peak 3907 (1.46, 3.52, 61.29 ppm): 8 chemical-shift based assignments, quality = 0.491, support = 4.0, residual support = 58.8: * O T HB3 LYS+ 44 - HA LYS+ 44 2.73 +/- 0.27 92.887% * 95.2609% (0.49 4.00 58.85) = 99.932% kept HG13 ILE 48 - HA LYS+ 44 4.56 +/- 0.35 5.479% * 0.8564% (0.88 0.02 0.02) = 0.053% HB3 LEU 67 - HA LYS+ 44 5.99 +/- 0.40 1.032% * 0.8874% (0.92 0.02 0.02) = 0.010% HG2 PRO 59 - HA LYS+ 44 6.54 +/- 0.49 0.541% * 0.7249% (0.75 0.02 0.02) = 0.004% HG3 LYS+ 60 - HA LYS+ 44 10.24 +/- 0.44 0.039% * 0.7249% (0.75 0.02 0.02) = 0.000% HG3 PRO 52 - HA LYS+ 44 11.93 +/- 0.33 0.015% * 0.9033% (0.93 0.02 0.02) = 0.000% QB ALA 70 - HA LYS+ 44 13.62 +/- 0.30 0.007% * 0.4407% (0.45 0.02 0.02) = 0.000% HG LEU 90 - HA LYS+ 44 25.74 +/- 1.87 0.000% * 0.2016% (0.21 0.02 0.02) = 0.000% Distance limit 5.18 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 = 0.231, support = 2.23, residual support = 19.1: * QG1 VAL 47 - HA LYS+ 44 3.65 +/- 0.59 66.713% * 78.2013% (0.23 2.25 19.26) = 99.325% kept QD1 LEU 67 - HA LYS+ 44 4.72 +/- 0.52 18.896% * 0.8604% (0.29 0.02 0.02) = 0.310% QG2 VAL 62 - HA LYS+ 44 5.03 +/- 0.43 11.809% * 1.3569% (0.45 0.02 0.02) = 0.305% QG2 VAL 80 - HA LYS+ 44 8.85 +/- 0.58 0.384% * 2.6371% (0.88 0.02 0.02) = 0.019% QG2 VAL 40 - HA LYS+ 44 7.21 +/- 0.24 1.263% * 0.5517% (0.18 0.02 2.32) = 0.013% HG12 ILE 68 - HA LYS+ 44 10.01 +/- 0.35 0.176% * 2.7877% (0.93 0.02 0.02) = 0.009% QG2 ILE 29 - HA LYS+ 44 8.74 +/- 0.45 0.399% * 0.9509% (0.32 0.02 0.02) = 0.007% QD1 LEU 17 - HA LYS+ 44 11.23 +/- 0.44 0.088% * 2.4181% (0.81 0.02 0.02) = 0.004% QG2 VAL 73 - HA LYS+ 44 9.98 +/- 0.49 0.188% * 1.0463% (0.35 0.02 0.02) = 0.004% QG1 VAL 105 - HA LYS+ 44 12.88 +/- 1.87 0.054% * 2.3285% (0.78 0.02 0.02) = 0.002% QG2 VAL 105 - HA LYS+ 44 14.60 +/- 1.92 0.027% * 2.5001% (0.84 0.02 0.02) = 0.001% QG2 VAL 87 - HA LYS+ 44 19.43 +/- 0.63 0.003% * 0.5517% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA LYS+ 44 28.18 +/- 3.87 0.001% * 2.7630% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LYS+ 44 40.67 +/- 8.63 0.000% * 1.0463% (0.35 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 3909 (0.09, 3.52, 61.29 ppm): 1 chemical-shift based assignment, quality = 0.208, support = 2.93, residual support = 19.3: * T QG2 VAL 47 - HA LYS+ 44 3.48 +/- 0.67 100.000% *100.0000% (0.21 2.93 19.26) = 100.000% kept Distance limit 5.47 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 29.21 +/- 3.96 100.000% *100.0000% (0.24 0.02 0.02) = 100.000% kept Distance limit 5.11 A violated in 20 structures by 24.10 A, eliminated. Peak unassigned. Peak 3911 (4.26, 0.90, 24.48 ppm): 21 chemical-shift based assignments, quality = 0.491, support = 4.53, residual support = 33.2: HA GLU- 75 - QG2 VAL 40 3.20 +/- 0.27 97.971% * 95.1308% (0.49 4.53 33.19) = 99.993% kept HA ASN 76 - QG2 VAL 40 6.44 +/- 0.25 1.522% * 0.3367% (0.39 0.02 0.02) = 0.005% HA ARG+ 84 - QG2 VAL 40 8.58 +/- 0.32 0.325% * 0.3367% (0.39 0.02 0.02) = 0.001% HA SER 85 - QG2 VAL 40 11.44 +/- 0.27 0.054% * 0.3367% (0.39 0.02 0.02) = 0.000% HA VAL 94 - QG2 VAL 40 11.62 +/- 0.46 0.050% * 0.3213% (0.38 0.02 0.02) = 0.000% HA GLU- 64 - QG2 VAL 40 13.06 +/- 0.33 0.024% * 0.4205% (0.49 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 40 14.64 +/- 0.40 0.012% * 0.2047% (0.24 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 40 16.29 +/- 0.39 0.006% * 0.3367% (0.39 0.02 0.02) = 0.000% HB3 SER 49 - QG2 VAL 40 14.30 +/- 0.53 0.014% * 0.0985% (0.12 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 40 19.18 +/- 1.16 0.002% * 0.4058% (0.47 0.02 0.02) = 0.000% HA ALA 11 - QG2 VAL 40 19.38 +/- 1.38 0.003% * 0.3053% (0.36 0.02 0.02) = 0.000% HA LEU 90 - QG2 VAL 40 17.66 +/- 0.74 0.004% * 0.2047% (0.24 0.02 0.02) = 0.000% HA GLU- 10 - QG2 VAL 40 16.95 +/- 1.15 0.007% * 0.1048% (0.12 0.02 0.02) = 0.000% HA GLU- 107 - QG2 VAL 40 24.55 +/- 2.08 0.001% * 0.3512% (0.41 0.02 0.02) = 0.000% HA GLU- 54 - QG2 VAL 40 19.72 +/- 0.43 0.002% * 0.1048% (0.12 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 40 22.74 +/- 1.26 0.001% * 0.0936% (0.11 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 VAL 40 26.00 +/- 1.86 0.000% * 0.1048% (0.12 0.02 0.02) = 0.000% HA ASN 119 - QG2 VAL 40 41.80 +/- 9.43 0.000% * 0.3512% (0.41 0.02 0.02) = 0.000% HA VAL 122 - QG2 VAL 40 45.37 +/-11.59 0.000% * 0.2381% (0.28 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 VAL 40 44.20 +/-10.25 0.000% * 0.1298% (0.15 0.02 0.02) = 0.000% HA CYS 121 - QG2 VAL 40 44.11 +/-10.26 0.000% * 0.0832% (0.10 0.02 0.02) = 0.000% Distance limit 5.21 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) 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 = 3.13, residual support = 20.0: * O T QB ALA 42 - HA ALA 42 2.15 +/- 0.01 99.983% * 95.0698% (0.20 3.13 20.02) = 100.000% kept HB ILE 19 - HA ALA 42 11.89 +/- 0.27 0.003% * 0.6410% (0.21 0.02 0.02) = 0.000% HG12 ILE 29 - HA ALA 42 12.48 +/- 0.89 0.003% * 0.6077% (0.20 0.02 0.02) = 0.000% HG13 ILE 29 - HA ALA 42 12.49 +/- 1.02 0.003% * 0.4921% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 81 - HA ALA 42 13.84 +/- 1.12 0.002% * 0.6776% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 60 - HA ALA 42 14.00 +/- 0.93 0.001% * 0.6716% (0.22 0.02 0.02) = 0.000% HG LEU 17 - HA ALA 42 14.63 +/- 0.36 0.001% * 0.6540% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 32 - HA ALA 42 12.39 +/- 0.35 0.003% * 0.2091% (0.07 0.02 0.02) = 0.000% QG2 THR 24 - HA ALA 42 16.19 +/- 0.38 0.001% * 0.4110% (0.13 0.02 0.02) = 0.000% HB3 LEU 90 - HA ALA 42 26.51 +/- 1.02 0.000% * 0.5660% (0.18 0.02 0.02) = 0.000% Distance limit 3.97 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 = 7.02, residual support = 195.2: * O HN LEU 43 - HA LEU 43 2.80 +/- 0.03 99.997% * 99.7844% (0.79 7.02 195.23) = 100.000% kept HN LYS+ 72 - HA LEU 43 15.74 +/- 0.23 0.003% * 0.1399% (0.39 0.02 0.02) = 0.000% HN MET 126 - HA LEU 43 58.40 +/-14.40 0.000% * 0.0758% (0.21 0.02 0.02) = 0.000% Distance limit 5.35 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 = 0.531, support = 1.12, residual support = 9.8: QE PHE 34 - HA LEU 43 4.15 +/- 0.68 60.227% * 94.4709% (0.53 1.13 9.86) = 99.360% kept HZ PHE 34 - HA LEU 43 5.30 +/- 0.44 13.828% * 1.6707% (0.53 0.02 9.86) = 0.403% * QD PHE 34 - HA LEU 43 4.77 +/- 0.40 25.823% * 0.5168% (0.17 0.02 9.86) = 0.233% HZ2 TRP 51 - HA LEU 43 12.48 +/- 0.34 0.096% * 1.6707% (0.53 0.02 0.02) = 0.003% HE22 GLN 102 - HA LEU 43 15.94 +/- 1.14 0.025% * 1.6707% (0.53 0.02 0.02) = 0.001% Reference assignment eliminated. Distance limit 5.50 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 = 0.165, support = 1.85, residual support = 7.96: * QE PHE 34 - QD2 LEU 43 4.34 +/- 0.63 24.353% * 86.5405% (0.20 2.30 9.86) = 80.741% kept QD PHE 34 - QD2 LEU 43 3.70 +/- 0.79 66.214% * 7.4881% (0.06 0.64 9.86) = 18.995% HZ PHE 34 - QD2 LEU 43 5.43 +/- 0.50 7.359% * 0.7537% (0.20 0.02 9.86) = 0.212% QE PHE 34 - QD2 LEU 74 8.79 +/- 0.99 0.642% * 0.8610% (0.23 0.02 0.02) = 0.021% HZ PHE 34 - QD2 LEU 74 10.05 +/- 1.01 0.283% * 0.8610% (0.23 0.02 0.02) = 0.009% QD PHE 34 - QD2 LEU 74 8.70 +/- 0.99 0.712% * 0.2663% (0.07 0.02 0.02) = 0.007% HE22 GLN 102 - QD2 LEU 74 10.76 +/- 1.02 0.195% * 0.8610% (0.23 0.02 0.02) = 0.006% HZ2 TRP 51 - QD2 LEU 74 11.39 +/- 0.34 0.109% * 0.8610% (0.23 0.02 0.02) = 0.004% HZ2 TRP 51 - QD2 LEU 43 12.13 +/- 0.56 0.091% * 0.7537% (0.20 0.02 0.02) = 0.003% HE22 GLN 102 - QD2 LEU 43 14.17 +/- 1.37 0.042% * 0.7537% (0.20 0.02 0.02) = 0.001% Distance limit 5.50 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 = 0.722, support = 4.5, residual support = 32.6: * HN THR 46 - HB3 GLU- 45 3.34 +/- 0.53 91.117% * 97.3013% (0.72 4.50 32.57) = 99.978% kept HN THR 46 - HB2 GLU- 50 5.35 +/- 0.31 7.220% * 0.2503% (0.42 0.02 3.25) = 0.020% HN LYS+ 63 - HB3 GLU- 45 8.43 +/- 1.26 1.533% * 0.0805% (0.13 0.02 0.02) = 0.001% HN LYS+ 55 - HB2 GLU- 50 11.17 +/- 0.22 0.087% * 0.2503% (0.42 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 GLU- 45 18.04 +/- 0.39 0.005% * 0.4320% (0.72 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 GLU- 50 13.25 +/- 0.54 0.033% * 0.0466% (0.08 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 50 21.26 +/- 0.52 0.002% * 0.3378% (0.56 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 50 21.59 +/- 1.02 0.002% * 0.2634% (0.44 0.02 0.02) = 0.000% HN VAL 87 - HB3 GLU- 45 23.67 +/- 1.07 0.001% * 0.4547% (0.76 0.02 0.02) = 0.000% HN ALA 93 - HB3 GLU- 45 25.05 +/- 0.79 0.001% * 0.5832% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.941, support = 2.25, residual support = 15.7: * T HA ALA 42 - HB3 GLU- 45 3.11 +/- 0.60 88.193% * 87.3065% (0.94 2.25 15.68) = 99.955% kept HA SER 49 - HB2 GLU- 50 5.56 +/- 0.11 3.944% * 0.4262% (0.52 0.02 21.40) = 0.022% T HB3 SER 49 - HB2 GLU- 50 5.16 +/- 0.38 6.705% * 0.1954% (0.24 0.02 21.40) = 0.017% HA SER 49 - HB3 GLU- 45 9.39 +/- 0.62 0.192% * 0.7358% (0.89 0.02 0.02) = 0.002% T HB3 SER 49 - HB3 GLU- 45 8.64 +/- 0.96 0.351% * 0.3373% (0.41 0.02 0.02) = 0.002% T HA ALA 42 - HB2 GLU- 50 9.02 +/- 0.36 0.224% * 0.4496% (0.55 0.02 0.02) = 0.001% HA PRO 59 - HB3 GLU- 45 11.97 +/- 0.67 0.056% * 0.7358% (0.89 0.02 0.02) = 0.001% HA PRO 59 - HB2 GLU- 50 11.22 +/- 0.65 0.058% * 0.4262% (0.52 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 45 11.13 +/- 0.55 0.064% * 0.2281% (0.28 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 45 12.29 +/- 1.01 0.058% * 0.2046% (0.25 0.02 0.02) = 0.000% T HA GLU- 10 - HB2 GLU- 50 13.97 +/- 1.11 0.020% * 0.4753% (0.58 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 50 13.83 +/- 0.28 0.017% * 0.4753% (0.58 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 45 15.20 +/- 0.72 0.010% * 0.4976% (0.60 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 50 12.34 +/- 2.50 0.064% * 0.0733% (0.09 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 50 16.77 +/- 1.08 0.006% * 0.3265% (0.40 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 50 14.52 +/- 0.65 0.012% * 0.1185% (0.14 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 45 20.90 +/- 0.52 0.001% * 0.8204% (0.99 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 50 15.48 +/- 0.57 0.008% * 0.1321% (0.16 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 GLU- 45 21.14 +/- 0.84 0.001% * 0.8204% (0.99 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 45 17.81 +/- 1.90 0.005% * 0.1266% (0.15 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 50 19.69 +/- 0.64 0.002% * 0.2883% (0.35 0.02 0.02) = 0.000% T HA GLU- 12 - HB2 GLU- 50 19.44 +/- 1.20 0.003% * 0.1954% (0.24 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 GLU- 45 25.35 +/- 3.11 0.001% * 0.8204% (0.99 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 45 25.86 +/- 3.68 0.001% * 0.5958% (0.72 0.02 0.02) = 0.000% T HA GLU- 107 - HB3 GLU- 45 24.10 +/- 2.91 0.001% * 0.4645% (0.56 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 45 24.09 +/- 0.98 0.001% * 0.5636% (0.68 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 GLU- 50 25.62 +/- 3.83 0.001% * 0.4753% (0.58 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 50 26.01 +/- 3.98 0.001% * 0.3451% (0.42 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 GLU- 50 24.81 +/- 3.23 0.001% * 0.2691% (0.33 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 GLU- 45 26.75 +/- 0.99 0.000% * 0.3373% (0.41 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 45 43.48 +/- 9.09 0.000% * 0.4645% (0.56 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 50 42.76 +/- 8.53 0.000% * 0.2691% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.97, residual support = 104.8: * O HA GLU- 45 - HB3 GLU- 45 2.85 +/- 0.27 99.550% * 95.3711% (0.92 4.97 104.83) = 99.999% kept HA GLU- 45 - HB2 GLU- 50 7.39 +/- 0.20 0.374% * 0.2221% (0.53 0.02 0.02) = 0.001% HB3 SER 27 - HB2 GLU- 50 11.89 +/- 1.41 0.030% * 0.2276% (0.55 0.02 0.02) = 0.000% HD3 PRO 35 - HB3 GLU- 45 13.00 +/- 1.04 0.016% * 0.2352% (0.56 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 GLU- 50 11.98 +/- 0.49 0.021% * 0.1362% (0.33 0.02 0.02) = 0.000% HB3 SER 77 - HB3 GLU- 45 17.81 +/- 0.54 0.002% * 0.4144% (0.99 0.02 0.02) = 0.000% HB3 SER 27 - HB3 GLU- 45 19.10 +/- 1.51 0.002% * 0.3929% (0.94 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 50 18.35 +/- 1.05 0.002% * 0.2385% (0.57 0.02 0.02) = 0.000% HB2 SER 85 - HB3 GLU- 45 21.57 +/- 1.10 0.001% * 0.4117% (0.99 0.02 0.02) = 0.000% HB3 SER 77 - HB2 GLU- 50 21.77 +/- 0.50 0.001% * 0.2401% (0.57 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 50 22.30 +/- 1.98 0.001% * 0.2359% (0.56 0.02 0.02) = 0.000% HD2 PRO 86 - HB3 GLU- 45 22.27 +/- 1.08 0.001% * 0.1708% (0.41 0.02 0.02) = 0.000% HB3 SER 88 - HB3 GLU- 45 25.90 +/- 1.74 0.000% * 0.4071% (0.98 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 50 20.28 +/- 0.72 0.001% * 0.0989% (0.24 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 45 34.55 +/- 5.54 0.000% * 0.4144% (0.99 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 50 33.88 +/- 5.67 0.000% * 0.2401% (0.57 0.02 0.02) = 0.000% HD2 PRO 116 - HB3 GLU- 45 36.68 +/- 6.17 0.000% * 0.2022% (0.48 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 GLU- 50 35.89 +/- 6.05 0.000% * 0.1171% (0.28 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 GLU- 45 39.69 +/- 8.03 0.000% * 0.1417% (0.34 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 50 38.91 +/- 7.75 0.000% * 0.0821% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 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) 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) Peak 3923 (3.44, 1.74, 38.80 ppm): 6 chemical-shift based assignments, quality = 0.893, support = 6.28, residual support = 189.9: * O T HA ILE 48 - HB ILE 48 3.01 +/- 0.01 98.831% * 99.1091% (0.89 6.28 189.91) = 99.996% kept HA VAL 62 - HB ILE 48 6.42 +/- 0.38 1.129% * 0.3351% (0.95 0.02 13.05) = 0.004% HA VAL 40 - HB ILE 48 11.61 +/- 0.33 0.030% * 0.2073% (0.59 0.02 0.02) = 0.000% HA VAL 80 - HB ILE 48 16.00 +/- 0.37 0.004% * 0.1935% (0.55 0.02 0.02) = 0.000% HD3 PRO 31 - HB ILE 48 16.22 +/- 0.33 0.004% * 0.0950% (0.27 0.02 0.02) = 0.000% HA1 GLY 71 - HB ILE 48 21.36 +/- 0.56 0.001% * 0.0599% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.893, support = 2.25, residual support = 21.6: * HA GLU- 45 - HB ILE 48 3.34 +/- 0.36 99.973% * 93.9241% (0.89 2.25 21.56) = 100.000% kept HB3 SER 27 - HB ILE 48 15.94 +/- 1.51 0.012% * 0.8555% (0.92 0.02 0.02) = 0.000% HD3 PRO 35 - HB ILE 48 15.60 +/- 0.54 0.011% * 0.5120% (0.55 0.02 0.02) = 0.000% HB3 SER 77 - HB ILE 48 21.86 +/- 0.42 0.001% * 0.9024% (0.97 0.02 0.02) = 0.000% HB2 SER 85 - HB ILE 48 23.28 +/- 1.01 0.001% * 0.8964% (0.96 0.02 0.02) = 0.000% HB3 SER 88 - HB ILE 48 27.48 +/- 1.86 0.000% * 0.8865% (0.95 0.02 0.02) = 0.000% HD2 PRO 86 - HB ILE 48 24.67 +/- 0.77 0.001% * 0.3718% (0.40 0.02 0.02) = 0.000% HA2 GLY 114 - HB ILE 48 31.08 +/- 5.25 0.000% * 0.9024% (0.97 0.02 0.02) = 0.000% HD2 PRO 116 - HB ILE 48 33.28 +/- 5.46 0.000% * 0.4402% (0.47 0.02 0.02) = 0.000% HA LYS+ 117 - HB ILE 48 36.47 +/- 6.99 0.000% * 0.3085% (0.33 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 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 = 0.802, support = 0.0191, residual support = 0.0191: HB3 LYS+ 44 - HB ILE 48 7.42 +/- 0.72 89.429% * 21.2355% (0.84 0.02 0.02) = 95.552% kept HB3 LEU 67 - HB ILE 48 12.25 +/- 0.53 4.813% * 8.3507% (0.33 0.02 0.02) = 2.022% HG3 PRO 52 - HB ILE 48 12.20 +/- 0.34 4.940% * 6.8066% (0.27 0.02 0.02) = 1.692% QB ALA 70 - HB ILE 48 18.71 +/- 0.37 0.380% * 21.9553% (0.87 0.02 0.02) = 0.420% HD3 LYS+ 108 - HB ILE 48 23.18 +/- 4.43 0.171% * 16.8162% (0.66 0.02 0.02) = 0.145% HB2 LYS+ 72 - HB ILE 48 21.78 +/- 0.41 0.152% * 13.8600% (0.55 0.02 0.02) = 0.106% HG3 LYS+ 72 - HB ILE 48 22.90 +/- 0.74 0.115% * 10.9756% (0.43 0.02 0.02) = 0.064% Reference assignment not found: HG13 ILE 48 - HB ILE 48 Distance limit 5.50 A violated in 20 structures by 1.92 A, eliminated. Peak unassigned. Peak 3927 (0.73, 1.74, 38.80 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 6.19, residual support = 189.9: * O QG2 ILE 48 - HB ILE 48 2.12 +/- 0.01 98.709% * 97.2024% (0.69 6.19 189.91) = 99.998% kept QG2 VAL 65 - HB ILE 48 5.84 +/- 0.40 0.252% * 0.4082% (0.89 0.02 0.70) = 0.001% QG1 VAL 65 - HB ILE 48 4.69 +/- 0.39 0.986% * 0.0985% (0.22 0.02 0.70) = 0.001% HG3 LYS+ 44 - HB ILE 48 8.50 +/- 0.66 0.028% * 0.3038% (0.66 0.02 0.02) = 0.000% QG1 VAL 40 - HB ILE 48 10.24 +/- 0.60 0.008% * 0.4335% (0.95 0.02 0.02) = 0.000% QG2 ILE 101 - HB ILE 48 9.61 +/- 0.26 0.012% * 0.2735% (0.60 0.02 0.02) = 0.000% QD1 ILE 68 - HB ILE 48 13.63 +/- 0.85 0.002% * 0.4268% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB ILE 48 12.86 +/- 0.64 0.002% * 0.3038% (0.66 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 48 15.19 +/- 0.70 0.001% * 0.3836% (0.84 0.02 0.02) = 0.000% QG2 THR 96 - HB ILE 48 16.13 +/- 0.47 0.001% * 0.1660% (0.36 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.878, support = 5.44, residual support = 189.9: * O T HA ILE 48 - HG12 ILE 48 2.62 +/- 0.20 97.177% * 98.9730% (0.88 5.44 189.91) = 99.989% kept T HA VAL 62 - HG12 ILE 48 4.87 +/- 0.44 2.804% * 0.3863% (0.93 0.02 13.05) = 0.011% T HA VAL 40 - HG12 ILE 48 11.95 +/- 0.50 0.015% * 0.2390% (0.58 0.02 0.02) = 0.000% HA VAL 80 - HG12 ILE 48 16.65 +/- 0.56 0.002% * 0.2231% (0.54 0.02 0.02) = 0.000% HD3 PRO 31 - HG12 ILE 48 18.00 +/- 0.54 0.001% * 0.1096% (0.26 0.02 0.02) = 0.000% HA1 GLY 71 - HG12 ILE 48 19.93 +/- 0.58 0.001% * 0.0690% (0.17 0.02 0.02) = 0.000% Distance limit 5.46 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 = 0.904, support = 5.22, residual support = 189.9: * O T HA ILE 48 - HG13 ILE 48 2.71 +/- 0.14 94.442% * 98.9293% (0.90 5.22 189.91) = 99.976% kept HA VAL 62 - HG13 ILE 48 4.53 +/- 0.42 5.523% * 0.4027% (0.96 0.02 13.05) = 0.024% HA VAL 40 - HG13 ILE 48 10.49 +/- 0.22 0.030% * 0.2492% (0.59 0.02 0.02) = 0.000% HA VAL 80 - HG13 ILE 48 15.12 +/- 0.28 0.003% * 0.2326% (0.55 0.02 0.02) = 0.000% HD3 PRO 31 - HG13 ILE 48 17.06 +/- 0.61 0.002% * 0.1142% (0.27 0.02 0.02) = 0.000% HA1 GLY 71 - HG13 ILE 48 19.14 +/- 0.63 0.001% * 0.0720% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 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) 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 = 0.132, support = 1.38, residual support = 4.79: QG2 VAL 87 - HB3 SER 85 3.98 +/- 0.48 85.592% * 50.8053% (0.13 1.38 4.81) = 99.705% kept QG1 VAL 47 - HB2 SER 49 6.65 +/- 0.22 4.714% * 1.5427% (0.28 0.02 0.02) = 0.167% QG1 VAL 47 - HB3 SER 49 7.15 +/- 0.15 2.859% * 0.6757% (0.12 0.02 0.02) = 0.044% QG2 VAL 80 - HB3 SER 85 9.34 +/- 0.37 0.597% * 1.0889% (0.20 0.02 0.02) = 0.015% QG2 VAL 62 - HB2 SER 49 8.12 +/- 0.63 1.701% * 0.3040% (0.05 0.02 0.02) = 0.012% QD1 LEU 17 - HB3 SER 85 8.78 +/- 0.72 1.008% * 0.4992% (0.09 0.02 0.02) = 0.012% QG1 VAL 80 - HB3 SER 85 9.35 +/- 1.45 1.175% * 0.3376% (0.06 0.02 0.02) = 0.009% QD1 LEU 67 - HB2 SER 49 11.26 +/- 0.61 0.204% * 1.7164% (0.31 0.02 0.02) = 0.008% QG2 VAL 80 - HB2 SER 49 12.61 +/- 0.54 0.104% * 2.0142% (0.36 0.02 0.02) = 0.005% QD1 LEU 67 - HB3 SER 49 11.67 +/- 0.55 0.155% * 0.7517% (0.13 0.02 0.02) = 0.003% QG2 VAL 62 - HB3 SER 49 9.30 +/- 0.79 0.774% * 0.1331% (0.02 0.02 0.02) = 0.002% QD1 LEU 17 - HB2 SER 49 12.67 +/- 0.36 0.097% * 0.9233% (0.17 0.02 0.02) = 0.002% QG2 VAL 40 - HB2 SER 49 13.72 +/- 0.47 0.062% * 1.3622% (0.24 0.02 0.02) = 0.002% QG1 VAL 80 - HB2 SER 49 12.17 +/- 0.62 0.128% * 0.6244% (0.11 0.02 0.02) = 0.002% QG2 VAL 40 - HB3 SER 85 12.45 +/- 0.49 0.107% * 0.7365% (0.13 0.02 0.02) = 0.002% QG2 VAL 80 - HB3 SER 49 12.91 +/- 0.60 0.086% * 0.8821% (0.16 0.02 0.02) = 0.002% QG1 VAL 105 - HB2 SER 49 14.63 +/- 3.17 0.076% * 0.8429% (0.15 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 SER 85 13.48 +/- 0.55 0.069% * 0.9279% (0.17 0.02 0.02) = 0.001% QG2 VAL 105 - HB2 SER 49 15.76 +/- 3.63 0.054% * 1.0069% (0.18 0.02 0.02) = 0.001% QD1 LEU 17 - HB3 SER 49 12.18 +/- 0.27 0.117% * 0.4044% (0.07 0.02 0.02) = 0.001% QG1 VAL 80 - HB3 SER 49 12.50 +/- 0.72 0.103% * 0.2735% (0.05 0.02 0.02) = 0.001% QG2 VAL 40 - HB3 SER 49 14.30 +/- 0.53 0.046% * 0.5966% (0.11 0.02 0.02) = 0.001% QG1 VAL 47 - HB3 SER 85 16.28 +/- 1.07 0.025% * 0.8340% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 49 15.41 +/- 3.26 0.055% * 0.3692% (0.07 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 49 16.48 +/- 3.72 0.040% * 0.4410% (0.08 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 SER 49 18.89 +/- 0.46 0.009% * 1.6309% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 125 20.40 +/- 1.97 0.006% * 1.7967% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 SER 49 26.56 +/- 5.90 0.003% * 1.7984% (0.32 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 SER 49 21.81 +/- 0.77 0.004% * 1.3622% (0.24 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 49 19.65 +/- 0.57 0.007% * 0.7143% (0.13 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 85 20.74 +/- 0.76 0.005% * 0.8817% (0.16 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 49 21.49 +/- 0.87 0.004% * 0.5966% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 49 27.06 +/- 6.07 0.003% * 0.7876% (0.14 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 125 47.56 +/-13.03 0.001% * 1.6439% (0.29 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 125 58.26 +/-17.24 0.001% * 1.5620% (0.28 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 85 19.69 +/- 0.68 0.007% * 0.1643% (0.03 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 125 39.42 +/-10.33 0.001% * 0.8073% (0.14 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 125 44.37 +/-11.03 0.001% * 1.4776% (0.27 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 125 38.90 +/- 9.11 0.001% * 0.9644% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 SER 49 37.35 +/- 7.40 0.000% * 1.8759% (0.34 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 85 27.52 +/- 1.89 0.001% * 0.4557% (0.08 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 125 50.66 +/-13.67 0.000% * 1.3047% (0.23 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 85 29.01 +/- 1.89 0.001% * 0.5444% (0.10 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 125 49.49 +/-12.53 0.000% * 0.8843% (0.16 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 125 51.33 +/-12.92 0.000% * 1.9291% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 125 39.91 +/- 5.38 0.000% * 1.7224% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 SER 49 37.55 +/- 7.55 0.000% * 0.8216% (0.15 0.02 0.02) = 0.000% QG1 VAL 80 - HA VAL 125 50.87 +/-13.07 0.000% * 0.5981% (0.11 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 125 58.29 +/-14.00 0.000% * 1.3047% (0.23 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 125 44.63 +/-11.19 0.000% * 0.2911% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 85 43.87 +/- 4.51 0.000% * 0.9723% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 SER 85 53.64 +/- 9.87 0.000% * 1.0142% (0.18 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3934 (8.77, 2.34, 36.71 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN PHE 34 - HG3 GLU- 50 10.95 +/- 0.59 59.400% * 3.2752% (0.10 0.02 0.02) = 49.988% HN VAL 62 - HG3 GLU- 50 12.72 +/- 0.75 25.604% * 2.3209% (0.07 0.02 0.02) = 15.269% HN VAL 62 - HG3 GLU- 56 18.53 +/- 0.99 2.731% * 14.6925% (0.47 0.02 0.02) = 10.311% HN THR 95 - HG3 GLU- 50 15.65 +/- 0.79 7.082% * 4.4015% (0.14 0.02 0.02) = 8.009% HN SER 69 - HG3 GLU- 56 22.93 +/- 1.74 0.867% * 23.0680% (0.73 0.02 0.02) = 5.137% HN THR 95 - HG3 GLU- 56 23.39 +/- 1.38 0.675% * 27.8640% (0.88 0.02 0.02) = 4.836% HN PHE 34 - HG3 GLU- 56 23.13 +/- 1.21 0.693% * 20.7341% (0.66 0.02 0.02) = 3.691% HN SER 69 - HG3 GLU- 50 18.19 +/- 1.08 2.948% * 3.6439% (0.12 0.02 0.02) = 2.760% Reference assignment not found: HN GLU- 56 - HG3 GLU- 56 Peak unassigned. Peak 3935 (3.83, 0.95, 22.15 ppm): 12 chemical-shift based assignments, quality = 0.169, support = 0.0194, residual support = 0.0194: HB3 SER 41 - QG2 VAL 62 5.27 +/- 0.65 97.833% * 5.0657% (0.17 0.02 0.02) = 96.905% kept HD3 PRO 116 - QG2 VAL 73 34.59 +/- 8.65 0.573% * 10.8093% (0.37 0.02 0.02) = 1.212% HB3 SER 41 - QG2 VAL 73 11.56 +/- 0.61 1.174% * 5.1230% (0.18 0.02 0.02) = 1.176% HA LYS+ 117 - QG2 VAL 73 37.18 +/-10.07 0.178% * 9.0488% (0.31 0.02 0.02) = 0.314% HD3 PRO 86 - QG2 VAL 73 18.02 +/- 0.59 0.078% * 9.9783% (0.34 0.02 0.02) = 0.151% HD3 PRO 86 - QG2 VAL 62 19.61 +/- 0.54 0.043% * 9.8666% (0.34 0.02 0.02) = 0.084% HA2 GLY 92 - QG2 VAL 73 21.33 +/- 0.57 0.028% * 12.2146% (0.42 0.02 0.02) = 0.066% HD3 PRO 112 - QG2 VAL 73 27.73 +/- 5.23 0.046% * 3.1073% (0.11 0.02 0.02) = 0.028% HA2 GLY 92 - QG2 VAL 62 24.98 +/- 0.49 0.010% * 12.0779% (0.42 0.02 0.02) = 0.024% HD3 PRO 116 - QG2 VAL 62 29.62 +/- 5.54 0.007% * 10.6884% (0.37 0.02 0.02) = 0.015% HD3 PRO 112 - QG2 VAL 62 22.79 +/- 3.74 0.024% * 3.0725% (0.11 0.02 0.02) = 0.014% HA LYS+ 117 - QG2 VAL 62 32.17 +/- 6.82 0.006% * 8.9476% (0.31 0.02 0.02) = 0.011% Distance limit 4.31 A violated in 19 structures by 0.99 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) HB2 GLU- 75 - HB2 GLU- 75 (0.07) Peak 3937 (3.83, 1.97, 31.80 ppm): 27 chemical-shift based assignments, quality = 0.0931, support = 2.9, residual support = 22.7: O HD3 PRO 86 - HB2 PRO 86 3.73 +/- 0.27 92.983% * 68.7250% (0.09 2.90 22.73) = 99.964% kept HB3 SER 41 - HB2 GLU- 75 7.46 +/- 0.78 2.246% * 0.5086% (0.10 0.02 0.02) = 0.018% HB2 SER 85 - HB2 PRO 86 6.60 +/- 0.34 3.304% * 0.1547% (0.03 0.02 0.02) = 0.008% HB3 SER 77 - HB VAL 73 10.60 +/- 1.05 0.252% * 0.8694% (0.17 0.02 0.02) = 0.003% HB3 SER 77 - HB2 GLU- 75 8.95 +/- 0.33 0.545% * 0.3572% (0.07 0.02 0.02) = 0.003% HB3 SER 88 - HB2 PRO 86 9.24 +/- 0.81 0.526% * 0.1740% (0.03 0.02 0.02) = 0.001% HB3 SER 41 - HB VAL 73 12.95 +/- 1.07 0.066% * 1.2379% (0.24 0.02 0.02) = 0.001% HA2 GLY 92 - HB2 PRO 86 13.56 +/- 0.58 0.044% * 0.6781% (0.13 0.02 0.02) = 0.000% HD3 PRO 116 - HB VAL 73 41.72 +/-10.02 0.004% * 3.4101% (0.67 0.02 0.02) = 0.000% HD3 PRO 86 - HB VAL 73 20.93 +/- 0.51 0.003% * 3.0111% (0.59 0.02 0.02) = 0.000% HA LYS+ 117 - HB VAL 73 44.86 +/-11.80 0.001% * 4.4522% (0.87 0.02 0.02) = 0.000% HD3 PRO 86 - HB2 GLU- 75 19.66 +/- 0.43 0.005% * 1.2371% (0.24 0.02 0.02) = 0.000% HA2 GLY 92 - HB VAL 73 25.33 +/- 0.59 0.001% * 4.3063% (0.85 0.02 0.02) = 0.000% HB2 SER 85 - HB VAL 73 22.54 +/- 0.58 0.002% * 0.9824% (0.19 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 GLU- 75 26.08 +/- 0.47 0.001% * 1.7692% (0.35 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 75 21.58 +/- 0.49 0.003% * 0.4036% (0.08 0.02 0.02) = 0.000% HB3 SER 77 - HB2 PRO 86 18.03 +/- 1.32 0.008% * 0.1369% (0.03 0.02 0.02) = 0.000% HB3 SER 41 - HB2 PRO 86 19.64 +/- 0.85 0.005% * 0.1949% (0.04 0.02 0.02) = 0.000% HD3 PRO 116 - HB2 GLU- 75 41.23 +/- 8.93 0.001% * 1.4010% (0.28 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 75 44.26 +/-10.75 0.000% * 1.8292% (0.36 0.02 0.02) = 0.000% HA2 GLY 114 - HB VAL 73 39.55 +/- 7.77 0.001% * 0.8694% (0.17 0.02 0.02) = 0.000% HB3 SER 88 - HB VAL 73 29.41 +/- 1.34 0.000% * 1.1052% (0.22 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 75 27.83 +/- 1.23 0.001% * 0.4541% (0.09 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 75 39.02 +/- 6.76 0.000% * 0.3572% (0.07 0.02 0.02) = 0.000% HD3 PRO 116 - HB2 PRO 86 53.42 +/- 8.79 0.000% * 0.5370% (0.11 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 PRO 86 56.05 +/-10.33 0.000% * 0.7011% (0.14 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 PRO 86 51.63 +/- 7.03 0.000% * 0.1369% (0.03 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 3938 (4.19, 1.97, 31.80 ppm): 18 chemical-shift based assignments, quality = 0.846, support = 2.74, residual support = 40.6: * O T HA VAL 73 - HB VAL 73 2.65 +/- 0.21 99.180% * 96.0787% (0.85 2.74 40.55) = 99.998% kept HA VAL 73 - HB2 GLU- 75 6.61 +/- 0.37 0.464% * 0.2885% (0.35 0.02 0.02) = 0.001% T HA ASP- 82 - HB2 PRO 86 7.51 +/- 1.14 0.300% * 0.0572% (0.07 0.02 0.02) = 0.000% T HA VAL 65 - HB VAL 73 11.08 +/- 0.97 0.019% * 0.7474% (0.90 0.02 0.02) = 0.000% HA VAL 65 - HB2 GLU- 75 10.67 +/- 0.54 0.026% * 0.3071% (0.37 0.02 0.02) = 0.000% T HA ASP- 82 - HB VAL 73 16.39 +/- 0.49 0.002% * 0.3630% (0.44 0.02 0.02) = 0.000% T HA ASP- 82 - HB2 GLU- 75 14.85 +/- 0.31 0.004% * 0.1491% (0.18 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 18.55 +/- 0.79 0.001% * 0.2815% (0.34 0.02 0.02) = 0.000% T HA VAL 105 - HB VAL 73 19.46 +/- 2.20 0.001% * 0.2251% (0.27 0.02 0.02) = 0.000% T HB3 SER 49 - HB VAL 73 21.67 +/- 1.13 0.000% * 0.6852% (0.82 0.02 0.02) = 0.000% HB THR 106 - HB VAL 73 23.09 +/- 3.28 0.001% * 0.2251% (0.27 0.02 0.02) = 0.000% HA VAL 105 - HB2 GLU- 75 19.68 +/- 1.61 0.001% * 0.0925% (0.11 0.02 0.02) = 0.000% T HA VAL 73 - HB2 PRO 86 21.70 +/- 0.89 0.000% * 0.1106% (0.13 0.02 0.02) = 0.000% HB THR 106 - HB2 GLU- 75 23.43 +/- 2.52 0.000% * 0.0925% (0.11 0.02 0.02) = 0.000% T HB3 SER 49 - HB2 PRO 86 24.33 +/- 1.18 0.000% * 0.1079% (0.13 0.02 0.02) = 0.000% T HA VAL 65 - HB2 PRO 86 26.24 +/- 0.86 0.000% * 0.1177% (0.14 0.02 0.02) = 0.000% T HA VAL 105 - HB2 PRO 86 37.59 +/- 1.06 0.000% * 0.0354% (0.04 0.02 0.02) = 0.000% HB THR 106 - HB2 PRO 86 41.29 +/- 2.24 0.000% * 0.0354% (0.04 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 3939 (4.45, 1.97, 31.80 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ILE 100 - HB VAL 73 11.48 +/- 0.88 36.620% * 6.7901% (0.44 0.02 0.02) = 49.185% HA GLN 102 - HB VAL 73 12.93 +/- 0.97 17.959% * 6.7901% (0.44 0.02 0.02) = 24.121% HA ILE 100 - HB2 GLU- 75 13.53 +/- 0.48 13.392% * 2.7897% (0.18 0.02 0.02) = 7.390% HB THR 24 - HB VAL 73 17.25 +/- 1.09 3.470% * 7.3720% (0.47 0.02 0.02) = 5.059% HA GLN 102 - HB2 GLU- 75 14.66 +/- 0.76 8.421% * 2.7897% (0.18 0.02 0.02) = 4.647% HA GLU- 50 - HB VAL 73 20.71 +/- 1.11 1.058% * 14.3269% (0.92 0.02 0.02) = 2.997% HA GLU- 50 - HB2 GLU- 75 18.44 +/- 0.50 2.117% * 5.8862% (0.38 0.02 0.02) = 2.464% HA MET 118 - HB VAL 73 46.67 +/-11.62 0.334% * 15.1453% (0.97 0.02 0.02) = 1.000% HB THR 24 - HB2 GLU- 75 19.52 +/- 0.99 1.652% * 3.0288% (0.19 0.02 0.02) = 0.990% HA LYS+ 32 - HB2 PRO 86 14.13 +/- 1.19 12.090% * 0.3680% (0.02 0.02 0.02) = 0.880% HA GLU- 50 - HB2 PRO 86 22.57 +/- 1.30 0.665% * 2.2561% (0.15 0.02 0.02) = 0.297% HA LYS+ 32 - HB VAL 73 23.89 +/- 0.71 0.445% * 2.3368% (0.15 0.02 0.02) = 0.206% HA LYS+ 111 - HB VAL 73 33.36 +/- 5.21 0.141% * 6.7901% (0.44 0.02 0.02) = 0.189% HA LYS+ 32 - HB2 GLU- 75 21.59 +/- 0.42 0.836% * 0.9601% (0.06 0.02 0.02) = 0.159% HA MET 118 - HB2 GLU- 75 46.12 +/-10.54 0.118% * 6.2224% (0.40 0.02 0.02) = 0.145% HA MET 126 - HB VAL 73 62.63 +/-18.12 0.143% * 4.2110% (0.27 0.02 0.02) = 0.119% HA LYS+ 111 - HB2 GLU- 75 32.88 +/- 4.17 0.094% * 2.7897% (0.18 0.02 0.02) = 0.052% HA ILE 100 - HB2 PRO 86 26.96 +/- 0.79 0.218% * 1.0693% (0.07 0.02 0.02) = 0.046% HB THR 24 - HB2 PRO 86 30.57 +/- 0.92 0.105% * 1.1609% (0.07 0.02 0.02) = 0.024% HA GLN 102 - HB2 PRO 86 31.97 +/- 0.93 0.078% * 1.0693% (0.07 0.02 0.02) = 0.016% HA MET 126 - HB2 GLU- 75 61.81 +/-16.77 0.026% * 1.7301% (0.11 0.02 0.02) = 0.009% HA MET 118 - HB2 PRO 86 57.55 +/-10.32 0.005% * 2.3850% (0.15 0.02 0.02) = 0.003% HA LYS+ 111 - HB2 PRO 86 47.04 +/- 4.33 0.009% * 1.0693% (0.07 0.02 0.02) = 0.002% HA MET 126 - HB2 PRO 86 71.95 +/-17.38 0.005% * 0.6631% (0.04 0.02 0.02) = 0.001% 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) 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 = 0.273, support = 3.8, residual support = 28.6: * QE PHE 21 - QD2 LEU 43 3.98 +/- 0.61 48.094% * 98.0284% (0.28 3.83 28.78) = 99.264% kept QD TYR 83 - QD2 LEU 74 4.79 +/- 0.81 21.509% * 0.7392% (0.40 0.02 2.75) = 0.335% QD TYR 83 - QD2 LEU 43 4.83 +/- 1.21 20.736% * 0.6471% (0.35 0.02 0.02) = 0.282% QE PHE 21 - QD2 LEU 74 5.45 +/- 0.74 9.661% * 0.5853% (0.31 0.02 0.02) = 0.119% Distance limit 5.36 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 = 0.161, support = 3.74, residual support = 28.7: * HZ PHE 21 - QD2 LEU 43 3.44 +/- 0.72 86.703% * 94.3098% (0.16 3.74 28.78) = 99.868% kept QD PHE 21 - QD2 LEU 43 5.71 +/- 0.68 4.405% * 0.9008% (0.29 0.02 28.78) = 0.048% QD PHE 21 - QD2 LEU 74 6.22 +/- 0.48 3.824% * 1.0290% (0.33 0.02 0.02) = 0.048% HZ PHE 21 - QD2 LEU 74 6.22 +/- 0.87 5.044% * 0.5761% (0.18 0.02 0.02) = 0.035% HD22 ASN 15 - QD2 LEU 43 16.50 +/- 2.02 0.015% * 0.4222% (0.14 0.02 0.02) = 0.000% HD22 ASN 15 - QD2 LEU 74 18.00 +/- 2.19 0.010% * 0.4823% (0.15 0.02 0.02) = 0.000% HD21 ASN 119 - QD2 LEU 74 41.49 +/- 9.02 0.000% * 1.2156% (0.39 0.02 0.02) = 0.000% HD21 ASN 119 - QD2 LEU 43 41.15 +/- 8.04 0.000% * 1.0641% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.31, residual support = 195.2: * O T QD1 LEU 43 - QD2 LEU 43 2.05 +/- 0.06 99.780% * 99.5765% (0.43 5.31 195.23) = 99.999% kept T QD1 LEU 43 - QD2 LEU 74 5.98 +/- 0.73 0.220% * 0.4235% (0.48 0.02 0.02) = 0.001% Distance limit 3.56 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 = 29.7: * O HB THR 79 - QG2 THR 79 2.17 +/- 0.01 99.981% * 95.2035% (0.16 3.31 29.69) = 100.000% kept HB THR 46 - QG2 THR 79 9.23 +/- 0.23 0.017% * 1.6155% (0.45 0.02 0.02) = 0.000% HA LEU 17 - QG2 THR 79 14.40 +/- 0.41 0.001% * 0.6353% (0.18 0.02 0.02) = 0.000% HA ALA 103 - QG2 THR 79 20.75 +/- 1.16 0.000% * 1.4913% (0.42 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 THR 79 21.06 +/- 0.98 0.000% * 1.0544% (0.29 0.02 0.02) = 0.000% Distance limit 3.96 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 = 3.31, residual support = 29.7: * O T HA THR 79 - QG2 THR 79 2.31 +/- 0.11 100.000% *100.0000% (0.48 3.31 29.69) = 100.000% kept Distance limit 4.38 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 = 0.269, support = 7.06, residual support = 167.8: * O HN LEU 23 - HB3 LEU 23 2.54 +/- 0.31 99.898% * 99.3383% (0.27 7.06 167.78) = 99.999% kept HN ILE 29 - HB3 LEU 23 8.14 +/- 0.40 0.102% * 0.6617% (0.63 0.02 0.02) = 0.001% Distance limit 5.46 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) 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) Peak 3952 (3.70, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.702, support = 2.0, residual support = 20.4: * O T HB3 SER 69 - HB2 SER 69 1.75 +/- 0.00 99.999% * 97.8280% (0.70 2.00 20.38) = 100.000% kept HA LYS+ 81 - HB2 SER 69 11.88 +/- 0.45 0.001% * 1.0908% (0.78 0.02 0.02) = 0.000% HB2 TRP 51 - HB2 SER 69 17.89 +/- 0.42 0.000% * 1.0812% (0.78 0.02 0.02) = 0.000% Distance limit 4.04 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 = 5.62, residual support = 176.6: * O QD2 LEU 74 - QD1 LEU 74 2.03 +/- 0.08 99.661% * 99.7424% (0.88 5.62 176.65) = 99.999% kept QD2 LEU 43 - QD1 LEU 74 5.69 +/- 0.98 0.339% * 0.2576% (0.64 0.02 0.02) = 0.001% Distance limit 3.72 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 = 0.805, support = 5.47, residual support = 176.6: * O HG LEU 74 - QD1 LEU 74 2.10 +/- 0.02 95.759% * 97.4651% (0.81 5.47 176.65) = 99.982% kept QG1 VAL 40 - QD1 LEU 74 3.61 +/- 0.18 3.916% * 0.4028% (0.91 0.02 50.58) = 0.017% QD1 ILE 68 - QD1 LEU 74 6.27 +/- 0.33 0.147% * 0.3966% (0.90 0.02 2.22) = 0.001% HG3 LYS+ 44 - QD1 LEU 74 7.64 +/- 0.81 0.051% * 0.2823% (0.64 0.02 0.02) = 0.000% QG2 VAL 65 - QD1 LEU 74 8.31 +/- 0.37 0.027% * 0.3793% (0.86 0.02 0.02) = 0.000% QG2 THR 96 - QD1 LEU 74 7.23 +/- 0.25 0.060% * 0.1542% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 LEU 74 8.64 +/- 0.75 0.024% * 0.2823% (0.64 0.02 0.02) = 0.000% QG1 VAL 65 - QD1 LEU 74 9.46 +/- 0.62 0.013% * 0.0915% (0.21 0.02 0.02) = 0.000% QG2 ILE 101 - QD1 LEU 74 12.44 +/- 0.19 0.002% * 0.2541% (0.57 0.02 0.02) = 0.000% QG2 ILE 48 - QD1 LEU 74 13.13 +/- 0.24 0.002% * 0.2919% (0.66 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.632, support = 5.21, residual support = 50.6: QG2 VAL 40 - HB3 LEU 74 2.00 +/- 0.36 98.322% * 96.8498% (0.63 5.21 50.58) = 99.994% kept QD1 LEU 67 - HB3 LEU 74 5.72 +/- 0.41 0.710% * 0.4284% (0.73 0.02 19.69) = 0.003% QG1 VAL 80 - HB3 LEU 74 5.87 +/- 1.23 0.547% * 0.2080% (0.35 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 LEU 74 7.20 +/- 0.47 0.322% * 0.2441% (0.42 0.02 2.22) = 0.001% QG2 VAL 80 - HB3 LEU 74 7.22 +/- 0.61 0.068% * 0.3370% (0.57 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 LEU 74 9.84 +/- 0.49 0.025% * 0.4025% (0.68 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 LEU 74 12.70 +/- 0.26 0.003% * 0.1157% (0.20 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 LEU 74 16.73 +/- 0.42 0.001% * 0.3716% (0.63 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 LEU 74 17.44 +/- 1.47 0.001% * 0.1033% (0.18 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 LEU 74 19.22 +/- 1.65 0.001% * 0.1290% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 LEU 74 34.23 +/- 4.02 0.000% * 0.2815% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LEU 74 46.63 +/-10.59 0.000% * 0.4478% (0.76 0.02 0.02) = 0.000% QG2 VAL 125 - HB3 LEU 74 50.47 +/-14.16 0.000% * 0.0813% (0.14 0.02 0.02) = 0.000% Distance limit 5.32 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 = 5.49, residual support = 176.6: * O HA LEU 74 - HB3 LEU 74 2.47 +/- 0.15 99.989% * 99.4360% (0.76 5.49 176.65) = 100.000% kept HB THR 96 - HB3 LEU 74 11.52 +/- 0.44 0.011% * 0.2276% (0.48 0.02 0.02) = 0.000% HA1 GLY 114 - HB3 LEU 74 40.56 +/- 6.87 0.000% * 0.3365% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.98, residual support = 176.6: * O T HA LEU 74 - HB2 LEU 74 2.99 +/- 0.10 99.773% * 98.7463% (0.95 5.98 176.65) = 99.999% kept T HA LEU 74 - HB2 LEU 43 8.66 +/- 0.44 0.177% * 0.3337% (0.96 0.02 0.02) = 0.001% HB THR 96 - HB2 LEU 74 11.44 +/- 0.56 0.034% * 0.1251% (0.36 0.02 0.02) = 0.000% HB THR 96 - HB2 LEU 43 12.95 +/- 0.40 0.016% * 0.1264% (0.36 0.02 0.02) = 0.000% HA1 GLY 114 - HB2 LEU 74 39.46 +/- 6.68 0.000% * 0.3325% (0.95 0.02 0.02) = 0.000% HA1 GLY 114 - HB2 LEU 43 37.88 +/- 5.79 0.000% * 0.3360% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.69, residual support = 176.6: * O HN LEU 74 - HB3 LEU 74 3.52 +/- 0.30 99.979% * 98.4849% (0.57 5.69 176.65) = 100.000% kept HN GLU- 18 - HB3 LEU 74 16.34 +/- 0.31 0.011% * 0.1958% (0.32 0.02 0.02) = 0.000% HN GLY 92 - HB3 LEU 74 20.52 +/- 0.52 0.003% * 0.4132% (0.68 0.02 0.02) = 0.000% HN GLU- 10 - HB3 LEU 74 19.18 +/- 1.03 0.004% * 0.1188% (0.20 0.02 0.02) = 0.000% HN GLU- 107 - HB3 LEU 74 27.32 +/- 2.22 0.001% * 0.4721% (0.78 0.02 0.02) = 0.000% HN ARG+ 53 - HB3 LEU 74 21.69 +/- 0.69 0.002% * 0.0645% (0.11 0.02 0.02) = 0.000% HN LYS+ 113 - HB3 LEU 74 37.48 +/- 5.99 0.000% * 0.2506% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 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 = 6.28, residual support = 176.6: * O HN LEU 74 - HB2 LEU 74 2.52 +/- 0.26 99.900% * 96.9694% (0.69 6.28 176.65) = 100.000% kept HN LEU 74 - HB2 LEU 43 8.43 +/- 0.29 0.085% * 0.3120% (0.70 0.02 0.02) = 0.000% HN GLU- 18 - HB2 LEU 43 13.03 +/- 0.57 0.007% * 0.1766% (0.40 0.02 0.02) = 0.000% HN GLU- 10 - HB2 LEU 43 15.31 +/- 0.88 0.003% * 0.1071% (0.24 0.02 0.02) = 0.000% HN GLU- 18 - HB2 LEU 74 16.61 +/- 0.32 0.002% * 0.1748% (0.39 0.02 0.02) = 0.000% HN GLY 92 - HB2 LEU 43 19.78 +/- 0.59 0.001% * 0.3726% (0.84 0.02 0.02) = 0.000% HN GLY 92 - HB2 LEU 74 21.12 +/- 0.40 0.000% * 0.3688% (0.83 0.02 0.02) = 0.000% HN GLU- 10 - HB2 LEU 74 18.96 +/- 0.97 0.001% * 0.1060% (0.24 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 LEU 43 17.11 +/- 0.77 0.001% * 0.0581% (0.13 0.02 0.02) = 0.000% HN GLU- 107 - HB2 LEU 74 25.90 +/- 1.99 0.000% * 0.4214% (0.95 0.02 0.02) = 0.000% HN GLU- 107 - HB2 LEU 43 26.13 +/- 1.53 0.000% * 0.4258% (0.96 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 LEU 74 20.83 +/- 0.55 0.000% * 0.0575% (0.13 0.02 0.02) = 0.000% HN LYS+ 113 - HB2 LEU 74 36.33 +/- 5.78 0.000% * 0.2237% (0.50 0.02 0.02) = 0.000% HN LYS+ 113 - HB2 LEU 43 34.96 +/- 4.82 0.000% * 0.2260% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.511, support = 1.29, residual support = 19.7: HB3 LEU 67 - HB3 LEU 74 3.77 +/- 0.51 95.938% * 87.0406% (0.51 1.29 19.69) = 99.980% kept HB3 LYS+ 44 - HB3 LEU 74 8.01 +/- 0.80 1.522% * 0.3658% (0.14 0.02 0.02) = 0.007% QB ALA 70 - HB3 LEU 74 7.99 +/- 0.29 1.327% * 0.3223% (0.12 0.02 0.72) = 0.005% QG2 THR 38 - HB3 LEU 74 8.33 +/- 0.27 1.014% * 0.4134% (0.16 0.02 0.02) = 0.005% HG13 ILE 48 - HB3 LEU 74 12.96 +/- 0.45 0.068% * 1.9284% (0.73 0.02 0.02) = 0.002% HG2 PRO 59 - HB3 LEU 74 14.20 +/- 0.74 0.037% * 2.0844% (0.79 0.02 0.02) = 0.001% HG3 ARG+ 22 - HB3 LEU 74 14.01 +/- 0.88 0.045% * 0.6448% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB3 LEU 74 17.33 +/- 0.68 0.012% * 2.0844% (0.79 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 LEU 74 17.02 +/- 0.75 0.013% * 1.5169% (0.57 0.02 0.02) = 0.000% QB ALA 91 - HB3 LEU 74 16.69 +/- 0.45 0.016% * 0.3223% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LEU 74 20.85 +/- 1.49 0.004% * 0.6448% (0.24 0.02 0.02) = 0.000% HG LEU 90 - HB3 LEU 74 24.04 +/- 1.47 0.002% * 1.2670% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LEU 74 38.12 +/- 7.27 0.002% * 0.5808% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 LEU 74 38.17 +/- 6.66 0.001% * 0.7840% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.804, support = 5.44, residual support = 129.1: * O QD1 LEU 67 - HB3 LEU 67 2.93 +/- 0.31 86.102% * 97.5413% (0.80 5.44 129.12) = 99.953% kept QG2 VAL 40 - HB3 LEU 67 4.34 +/- 0.37 9.431% * 0.3224% (0.72 0.02 0.02) = 0.036% HG12 ILE 68 - HB3 LEU 67 5.37 +/- 0.19 2.557% * 0.1666% (0.37 0.02 34.37) = 0.005% QG1 VAL 80 - HB3 LEU 67 6.77 +/- 1.15 1.129% * 0.1956% (0.44 0.02 0.02) = 0.003% QG1 VAL 47 - HB3 LEU 67 7.09 +/- 0.41 0.568% * 0.3431% (0.77 0.02 0.02) = 0.002% QG2 VAL 80 - HB3 LEU 67 8.41 +/- 0.60 0.173% * 0.2404% (0.54 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 LEU 67 11.22 +/- 0.26 0.030% * 0.0736% (0.16 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 LEU 67 17.69 +/- 0.47 0.002% * 0.3224% (0.72 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 LEU 67 15.08 +/- 1.10 0.006% * 0.0651% (0.15 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 LEU 67 16.86 +/- 1.17 0.003% * 0.0828% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 LEU 67 31.41 +/- 3.72 0.000% * 0.1956% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LEU 67 44.12 +/-10.17 0.000% * 0.3684% (0.83 0.02 0.02) = 0.000% QG2 VAL 125 - HB3 LEU 67 48.71 +/-13.63 0.000% * 0.0828% (0.19 0.02 0.02) = 0.000% Distance limit 5.09 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) Peak 3966 (7.20, 1.28, 27.59 ppm): 2 chemical-shift based assignments, quality = 0.983, support = 0.75, residual support = 3.5: HH2 TRP 51 - HG13 ILE 101 4.67 +/- 0.09 99.109% * 97.9984% (0.98 0.75 3.50) = 99.982% kept HN TRP 51 - HG13 ILE 101 10.34 +/- 0.48 0.891% * 2.0016% (0.75 0.02 3.50) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3967 (8.75, 1.28, 27.59 ppm): 4 chemical-shift based assignments, quality = 0.677, support = 5.99, residual support = 152.4: * HN ILE 101 - HG13 ILE 101 4.42 +/- 0.10 97.501% * 98.9083% (0.68 5.99 152.44) = 99.991% kept HN GLU- 56 - HG13 ILE 101 9.16 +/- 1.04 1.668% * 0.3111% (0.64 0.02 0.02) = 0.005% HN VAL 62 - HG13 ILE 101 9.86 +/- 0.27 0.819% * 0.4313% (0.88 0.02 0.02) = 0.004% HN PHE 34 - HG13 ILE 101 19.88 +/- 0.31 0.012% * 0.3492% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3968 (8.75, 1.63, 27.60 ppm): 8 chemical-shift based assignments, quality = 0.649, support = 5.87, residual support = 152.4: * HN ILE 101 - HG12 ILE 101 4.38 +/- 0.04 79.566% * 98.2497% (0.65 5.87 152.44) = 99.953% kept HN PHE 34 - HG3 ARG+ 84 5.72 +/- 0.57 18.753% * 0.1582% (0.31 0.02 0.02) = 0.038% HN VAL 62 - HG12 ILE 101 8.79 +/- 0.25 1.231% * 0.4370% (0.85 0.02 0.02) = 0.007% HN GLU- 56 - HG12 ILE 101 10.87 +/- 1.04 0.430% * 0.3152% (0.61 0.02 0.02) = 0.002% HN PHE 34 - HG12 ILE 101 19.87 +/- 0.31 0.009% * 0.3539% (0.69 0.02 0.02) = 0.000% HN VAL 62 - HG3 ARG+ 84 21.69 +/- 0.95 0.006% * 0.1954% (0.38 0.02 0.02) = 0.000% HN ILE 101 - HG3 ARG+ 84 23.37 +/- 1.02 0.004% * 0.1496% (0.29 0.02 0.02) = 0.000% HN GLU- 56 - HG3 ARG+ 84 26.33 +/- 1.51 0.002% * 0.1409% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.684, support = 1.35, residual support = 2.84: HG3 GLU- 64 - HG12 ILE 101 3.05 +/- 1.04 79.107% * 82.2694% (0.69 1.35 2.84) = 99.706% kept HB3 GLU- 64 - HG12 ILE 101 4.34 +/- 0.65 18.476% * 0.9490% (0.53 0.02 2.84) = 0.269% HG3 PRO 86 - HG3 ARG+ 84 5.46 +/- 1.17 2.298% * 0.6917% (0.39 0.02 0.02) = 0.024% HB2 GLU- 45 - HG12 ILE 101 11.98 +/- 0.51 0.015% * 1.4001% (0.79 0.02 0.02) = 0.000% HB VAL 62 - HG12 ILE 101 9.48 +/- 0.47 0.062% * 0.2936% (0.17 0.02 0.02) = 0.000% HB3 GLU- 75 - HG12 ILE 101 12.80 +/- 0.28 0.010% * 1.0609% (0.60 0.02 0.02) = 0.000% HB3 GLU- 54 - HG12 ILE 101 13.60 +/- 0.92 0.007% * 1.1514% (0.65 0.02 0.02) = 0.000% HB3 GLU- 107 - HG12 ILE 101 15.81 +/- 2.27 0.005% * 0.5174% (0.29 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 ARG+ 84 14.07 +/- 0.93 0.006% * 0.3648% (0.21 0.02 0.02) = 0.000% HB3 GLU- 10 - HG3 ARG+ 84 16.12 +/- 2.67 0.005% * 0.4243% (0.24 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 ARG+ 84 15.69 +/- 1.09 0.003% * 0.4743% (0.27 0.02 0.02) = 0.000% T HB3 LYS+ 110 - HG12 ILE 101 21.68 +/- 2.95 0.001% * 1.6177% (0.91 0.02 0.02) = 0.000% HB2 GLU- 45 - HG3 ARG+ 84 18.12 +/- 0.99 0.001% * 0.6259% (0.35 0.02 0.02) = 0.000% HB3 GLU- 10 - HG12 ILE 101 21.30 +/- 1.74 0.001% * 0.9490% (0.53 0.02 0.02) = 0.000% HG2 PRO 112 - HG12 ILE 101 25.20 +/- 4.18 0.000% * 1.1084% (0.62 0.02 0.02) = 0.000% HB3 PRO 31 - HG12 ILE 101 22.58 +/- 0.33 0.000% * 0.8159% (0.46 0.02 0.02) = 0.000% HG3 PRO 86 - HG12 ILE 101 27.75 +/- 0.61 0.000% * 1.5474% (0.87 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 ARG+ 84 23.97 +/- 1.19 0.000% * 0.5147% (0.29 0.02 0.02) = 0.000% HB VAL 62 - HG3 ARG+ 84 19.74 +/- 1.36 0.001% * 0.1312% (0.07 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 ARG+ 84 24.63 +/- 1.19 0.000% * 0.5441% (0.31 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 ARG+ 84 24.47 +/- 1.09 0.000% * 0.4243% (0.24 0.02 0.02) = 0.000% HG2 PRO 116 - HG12 ILE 101 33.45 +/- 6.75 0.000% * 0.4661% (0.26 0.02 0.02) = 0.000% T HB3 LYS+ 110 - HG3 ARG+ 84 41.38 +/- 4.43 0.000% * 0.7232% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 ARG+ 84 43.43 +/- 5.39 0.000% * 0.4955% (0.28 0.02 0.02) = 0.000% HB3 GLU- 107 - HG3 ARG+ 84 36.92 +/- 3.02 0.000% * 0.2313% (0.13 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 ARG+ 84 49.83 +/- 8.86 0.000% * 0.2084% (0.12 0.02 0.02) = 0.000% Reference assignment not found: HB ILE 101 - HG12 ILE 101 Distance limit 4.53 A violated in 3 structures by 0.12 A, kept. 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) Peak 3974 (2.04, 1.28, 27.62 ppm): 13 chemical-shift based assignments, quality = 0.721, support = 0.746, residual support = 2.83: HG3 GLU- 64 - HG13 ILE 101 4.02 +/- 0.90 80.532% * 79.3526% (0.73 0.75 2.84) = 99.502% kept HB3 GLU- 64 - HG13 ILE 101 5.53 +/- 0.80 19.101% * 1.6498% (0.57 0.02 2.84) = 0.491% HB3 GLU- 54 - HG13 ILE 101 12.06 +/- 0.95 0.084% * 2.0017% (0.69 0.02 0.02) = 0.003% HB2 GLU- 45 - HG13 ILE 101 12.54 +/- 0.45 0.061% * 2.4341% (0.83 0.02 0.02) = 0.002% HB VAL 62 - HG13 ILE 101 10.77 +/- 0.51 0.153% * 0.5103% (0.17 0.02 0.02) = 0.001% HB3 GLU- 75 - HG13 ILE 101 14.11 +/- 0.27 0.029% * 1.8443% (0.63 0.02 0.02) = 0.001% HB3 GLU- 107 - HG13 ILE 101 15.83 +/- 2.52 0.027% * 0.8994% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG13 ILE 101 21.32 +/- 3.17 0.004% * 2.8123% (0.96 0.02 0.02) = 0.000% HB3 GLU- 10 - HG13 ILE 101 20.36 +/- 1.92 0.004% * 1.6498% (0.57 0.02 0.02) = 0.000% HG2 PRO 112 - HG13 ILE 101 24.82 +/- 4.24 0.002% * 1.9269% (0.66 0.02 0.02) = 0.000% HB3 PRO 31 - HG13 ILE 101 21.79 +/- 0.33 0.002% * 1.4184% (0.49 0.02 0.02) = 0.000% HG3 PRO 86 - HG13 ILE 101 28.06 +/- 0.63 0.000% * 2.6901% (0.92 0.02 0.02) = 0.000% HG2 PRO 116 - HG13 ILE 101 32.88 +/- 6.58 0.000% * 0.8102% (0.28 0.02 0.02) = 0.000% Reference assignment not found: HB ILE 101 - HG13 ILE 101 Distance limit 4.52 A violated in 3 structures by 0.24 A, kept. Peak 3975 (8.75, 0.71, 17.81 ppm): 8 chemical-shift based assignments, quality = 0.597, support = 6.2, residual support = 152.4: * HN ILE 101 - QG2 ILE 101 3.34 +/- 0.11 99.036% * 98.3550% (0.60 6.20 152.44) = 99.997% kept HN GLU- 56 - QG2 ILE 101 8.59 +/- 0.89 0.461% * 0.2987% (0.56 0.02 0.02) = 0.001% HN VAL 62 - QG2 ILE 101 9.31 +/- 0.36 0.227% * 0.4141% (0.78 0.02 0.02) = 0.001% HN ILE 101 - QG2 ILE 68 9.23 +/- 0.46 0.239% * 0.1387% (0.26 0.02 0.02) = 0.000% HN VAL 62 - QG2 ILE 68 14.24 +/- 0.40 0.017% * 0.1810% (0.34 0.02 0.02) = 0.000% HN PHE 34 - QG2 ILE 68 15.38 +/- 0.35 0.011% * 0.1466% (0.28 0.02 0.02) = 0.000% HN PHE 34 - QG2 ILE 101 18.77 +/- 0.25 0.003% * 0.3353% (0.63 0.02 0.02) = 0.000% HN GLU- 56 - QG2 ILE 68 17.37 +/- 1.27 0.006% * 0.1306% (0.25 0.02 0.02) = 0.000% Distance limit 5.25 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) Peak 3978 (3.47, 1.77, 25.40 ppm): 10 chemical-shift based assignments, quality = 0.56, support = 4.02, residual support = 43.6: * O T HD3 PRO 31 - HG2 PRO 31 2.30 +/- 0.00 98.744% * 96.6848% (0.56 4.02 43.55) = 99.997% kept HA1 GLY 30 - HG2 PRO 31 4.76 +/- 0.05 1.252% * 0.2470% (0.29 0.02 3.39) = 0.003% HA VAL 40 - HG3 LYS+ 63 13.58 +/- 0.77 0.002% * 0.2850% (0.33 0.02 0.02) = 0.000% HA VAL 80 - HG2 PRO 31 17.99 +/- 0.35 0.000% * 0.2924% (0.34 0.02 0.02) = 0.000% HA1 GLY 71 - HG3 LYS+ 63 20.27 +/- 0.69 0.000% * 0.5869% (0.68 0.02 0.02) = 0.000% HA VAL 80 - HG3 LYS+ 63 18.88 +/- 0.71 0.000% * 0.3095% (0.36 0.02 0.02) = 0.000% HA VAL 40 - HG2 PRO 31 19.10 +/- 0.29 0.000% * 0.2694% (0.31 0.02 0.02) = 0.000% HA1 GLY 71 - HG2 PRO 31 26.11 +/- 0.37 0.000% * 0.5546% (0.65 0.02 0.02) = 0.000% T HD3 PRO 31 - HG3 LYS+ 63 26.03 +/- 0.73 0.000% * 0.5091% (0.59 0.02 0.02) = 0.000% HA1 GLY 30 - HG3 LYS+ 63 24.07 +/- 0.74 0.000% * 0.2614% (0.30 0.02 0.02) = 0.000% Distance limit 4.32 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 = 43.6: * O T HD2 PRO 31 - HG2 PRO 31 2.91 +/- 0.00 99.957% * 98.2120% (0.63 3.66 43.55) = 100.000% kept T HD2 PRO 104 - HG3 LYS+ 63 12.15 +/- 1.73 0.043% * 0.6274% (0.73 0.02 0.02) = 0.000% T HD2 PRO 31 - HG3 LYS+ 63 26.51 +/- 0.72 0.000% * 0.5677% (0.66 0.02 0.02) = 0.000% T HD2 PRO 104 - HG2 PRO 31 31.76 +/- 1.30 0.000% * 0.5929% (0.69 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.546, support = 3.14, residual support = 43.5: * O T HD3 PRO 31 - HG3 PRO 31 2.87 +/- 0.00 94.954% * 97.9084% (0.55 3.14 43.55) = 99.961% kept HA1 GLY 30 - HG3 PRO 31 4.74 +/- 0.30 5.043% * 0.7120% (0.62 0.02 3.39) = 0.039% HA VAL 80 - HG3 PRO 31 18.25 +/- 0.34 0.001% * 0.3060% (0.27 0.02 0.02) = 0.000% HA VAL 40 - HG3 PRO 31 19.50 +/- 0.31 0.001% * 0.2744% (0.24 0.02 0.02) = 0.000% HA1 GLY 71 - HG3 PRO 31 25.50 +/- 0.38 0.000% * 0.7992% (0.70 0.02 0.02) = 0.000% Distance limit 4.48 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 = 43.6: * O T HD2 PRO 31 - HG3 PRO 31 2.30 +/- 0.00 100.000% * 99.2193% (0.86 2.81 43.55) = 100.000% kept T HD2 PRO 104 - HG3 PRO 31 31.70 +/- 1.33 0.000% * 0.7807% (0.96 0.02 0.02) = 0.000% Distance limit 4.45 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) Peak 3983 (8.46, 3.94, 56.35 ppm): 7 chemical-shift based assignments, quality = 0.69, support = 6.31, residual support = 176.6: * O HN LEU 74 - HA LEU 74 2.88 +/- 0.04 99.996% * 98.6308% (0.69 6.31 176.65) = 100.000% kept HN GLU- 18 - HA LEU 74 18.16 +/- 0.33 0.002% * 0.1770% (0.39 0.02 0.02) = 0.000% HN GLY 92 - HA LEU 74 21.51 +/- 0.40 0.001% * 0.3734% (0.82 0.02 0.02) = 0.000% HN GLU- 107 - HA LEU 74 27.76 +/- 2.49 0.000% * 0.4267% (0.94 0.02 0.02) = 0.000% HN GLU- 10 - HA LEU 74 21.01 +/- 1.13 0.001% * 0.1073% (0.24 0.02 0.02) = 0.000% HN LYS+ 113 - HA LEU 74 38.37 +/- 6.50 0.000% * 0.2265% (0.50 0.02 0.02) = 0.000% HN ARG+ 53 - HA LEU 74 23.52 +/- 0.61 0.000% * 0.0583% (0.13 0.02 0.02) = 0.000% Distance limit 5.25 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 = 5.54, residual support = 176.6: * T QD2 LEU 74 - HA LEU 74 3.56 +/- 0.41 98.352% * 99.9074% (0.78 5.54 176.65) = 99.998% kept T QD2 LEU 43 - HA LEU 74 7.67 +/- 1.00 1.648% * 0.0926% (0.20 0.02 0.02) = 0.002% Distance limit 5.50 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 = 176.6: * T QD1 LEU 74 - HA LEU 74 2.09 +/- 0.18 100.000% *100.0000% (0.83 6.31 176.65) = 100.000% kept Distance limit 4.79 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 = 1.97, residual support = 1.97: HN GLY 30 - HG LEU 17 4.00 +/- 0.12 99.986% * 99.1664% (0.41 1.97 1.97) = 100.000% kept HN THR 79 - HG LEU 17 17.54 +/- 0.36 0.014% * 0.8336% (0.34 0.02 0.02) = 0.000% Reference assignment not found: HN GLY 30 - HG12 ILE 29 Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.9, support = 2.49, residual support = 38.9: HB ILE 29 - HG LEU 17 2.75 +/- 0.10 98.702% * 94.8940% (0.90 2.49 38.94) = 99.992% kept HB2 GLU- 10 - HG LEU 17 6.47 +/- 0.83 0.854% * 0.6905% (0.81 0.02 6.68) = 0.006% HG3 PRO 31 - HG LEU 17 6.91 +/- 0.09 0.402% * 0.2889% (0.34 0.02 3.48) = 0.001% HB2 LEU 23 - HG LEU 17 12.26 +/- 0.37 0.013% * 0.6905% (0.81 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG LEU 17 12.08 +/- 0.83 0.015% * 0.1714% (0.20 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HG LEU 17 13.50 +/- 0.68 0.008% * 0.3165% (0.37 0.02 0.02) = 0.000% T HB2 PRO 35 - HG LEU 17 14.94 +/- 0.25 0.004% * 0.1524% (0.18 0.02 0.02) = 0.000% T HB2 GLU- 75 - HG LEU 17 19.09 +/- 0.45 0.001% * 0.4670% (0.55 0.02 0.02) = 0.000% HB3 GLN 102 - HG LEU 17 22.62 +/- 0.54 0.000% * 0.3452% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG LEU 17 24.30 +/- 0.74 0.000% * 0.4980% (0.59 0.02 0.02) = 0.000% HB2 PRO 112 - HG LEU 17 36.95 +/- 5.70 0.000% * 0.4180% (0.49 0.02 0.02) = 0.000% T HB2 PRO 116 - HG LEU 17 42.82 +/- 8.37 0.000% * 0.6905% (0.81 0.02 0.02) = 0.000% HG2 PRO 112 - HG LEU 17 36.16 +/- 5.23 0.000% * 0.2585% (0.31 0.02 0.02) = 0.000% HG3 PRO 116 - HG LEU 17 41.61 +/- 7.73 0.000% * 0.1188% (0.14 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 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 = 0.514, support = 4.74, residual support = 38.9: QG2 ILE 29 - HG LEU 17 1.92 +/- 0.03 64.620% * 98.4239% (0.51 4.74 38.94) = 99.945% kept O QD1 LEU 17 - HG LEU 17 2.13 +/- 0.01 35.368% * 0.0992% (0.12 0.02 99.44) = 0.055% QG2 VAL 99 - HG LEU 17 8.12 +/- 0.20 0.012% * 0.6767% (0.84 0.02 0.02) = 0.000% QG2 VAL 62 - HG LEU 17 15.01 +/- 0.48 0.000% * 0.3014% (0.37 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 17 17.03 +/- 0.59 0.000% * 0.3857% (0.48 0.02 0.02) = 0.000% QG1 VAL 105 - HG LEU 17 20.72 +/- 2.32 0.000% * 0.1131% (0.14 0.02 0.02) = 0.000% Reference assignment not found: HG13 ILE 29 - HG12 ILE 29 Distance limit 3.82 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 = 0.172, support = 5.18, residual support = 65.5: QG2 ILE 29 - QD1 ILE 29 2.01 +/- 0.09 99.461% * 96.9363% (0.17 5.18 65.51) = 99.994% kept QG2 VAL 99 - QD1 ILE 29 4.88 +/- 0.21 0.532% * 1.0406% (0.48 0.02 0.02) = 0.006% QG2 ILE 29 - QG1 VAL 13 11.32 +/- 1.48 0.005% * 0.3633% (0.17 0.02 0.02) = 0.000% QG2 VAL 99 - QG1 VAL 13 14.67 +/- 0.96 0.001% * 1.0098% (0.46 0.02 0.02) = 0.000% QG2 VAL 73 - QD1 ILE 29 13.06 +/- 0.62 0.001% * 0.3298% (0.15 0.02 0.02) = 0.000% QG2 VAL 73 - QG1 VAL 13 21.70 +/- 1.52 0.000% * 0.3201% (0.15 0.02 0.02) = 0.000% Reference assignment not found: HG13 ILE 29 - QD1 ILE 29 Distance limit 3.33 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 = 0.341, support = 4.13, residual support = 99.4: O T QD2 LEU 17 - HG LEU 17 2.13 +/- 0.01 99.017% * 93.9025% (0.34 4.13 99.44) = 99.989% kept T QD1 ILE 29 - HG LEU 17 4.64 +/- 0.04 0.926% * 1.0518% (0.79 0.02 38.94) = 0.010% QG1 VAL 94 - HG LEU 17 8.21 +/- 0.59 0.034% * 0.7355% (0.55 0.02 0.02) = 0.000% QG2 VAL 13 - HG LEU 17 10.37 +/- 1.64 0.013% * 1.1471% (0.86 0.02 0.02) = 0.000% T QG1 VAL 13 - HG LEU 17 11.82 +/- 1.56 0.005% * 1.0518% (0.79 0.02 0.02) = 0.000% T QD2 LEU 90 - HG LEU 17 12.81 +/- 1.71 0.003% * 0.3371% (0.25 0.02 0.02) = 0.000% QD1 LEU 90 - HG LEU 17 13.61 +/- 1.76 0.002% * 0.3024% (0.23 0.02 0.02) = 0.000% QG2 ILE 100 - HG LEU 17 15.41 +/- 0.39 0.001% * 0.2700% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG LEU 17 44.39 +/- 8.87 0.000% * 1.2019% (0.90 0.02 0.02) = 0.000% Reference assignment not found: QD1 ILE 29 - HG12 ILE 29 Distance limit 4.00 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) 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) 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) Peak 4002 (1.68, 0.02, 16.87 ppm): 9 chemical-shift based assignments, quality = 0.79, support = 5.03, residual support = 116.6: O HG13 ILE 19 - QG2 ILE 19 2.47 +/- 0.22 71.361% * 86.2662% (0.83 5.30 122.83) = 94.902% kept * T HB3 MET 97 - QG2 ILE 19 2.93 +/- 0.26 28.263% * 11.6984% (0.80 0.75 2.24) = 5.097% HG3 ARG+ 84 - QG2 ILE 19 6.74 +/- 0.73 0.310% * 0.1747% (0.45 0.02 0.02) = 0.001% HB3 LYS+ 81 - QG2 ILE 19 8.83 +/- 0.26 0.038% * 0.3760% (0.96 0.02 0.02) = 0.000% HG2 PRO 52 - QG2 ILE 19 10.79 +/- 0.61 0.011% * 0.2676% (0.68 0.02 0.02) = 0.000% T HB3 LYS+ 66 - QG2 ILE 19 11.30 +/- 0.23 0.008% * 0.2520% (0.64 0.02 0.02) = 0.000% HB ILE 100 - QG2 ILE 19 11.63 +/- 0.51 0.007% * 0.2676% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 55 - QG2 ILE 19 14.82 +/- 1.35 0.002% * 0.3596% (0.92 0.02 0.02) = 0.000% HB3 MET 126 - QG2 ILE 19 53.44 +/-13.74 0.000% * 0.3379% (0.86 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.16 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) Peak 4004 (8.96, 2.20, 34.06 ppm): 36 chemical-shift based assignments, quality = 0.675, support = 3.03, residual support = 16.2: * HN MET 97 - HG3 MET 97 4.45 +/- 0.69 48.224% * 88.2253% (0.68 3.05 16.30) = 99.623% kept HN ARG+ 22 - HB VAL 99 4.84 +/- 0.33 33.387% * 0.3183% (0.37 0.02 49.00) = 0.249% HN THR 96 - HG3 MET 97 6.52 +/- 1.02 7.018% * 0.2603% (0.30 0.02 10.00) = 0.043% HN ARG+ 22 - HG3 MET 97 6.65 +/- 0.61 4.655% * 0.3054% (0.36 0.02 0.02) = 0.033% HN MET 97 - HB VAL 99 8.03 +/- 0.26 1.522% * 0.6036% (0.71 0.02 0.02) = 0.022% HN PHE 21 - HB VAL 99 7.49 +/- 0.26 2.313% * 0.2064% (0.24 0.02 23.69) = 0.011% HN PHE 21 - HG3 MET 97 7.82 +/- 0.79 1.651% * 0.1980% (0.23 0.02 0.54) = 0.008% HN ILE 19 - HG3 MET 97 9.20 +/- 0.59 0.605% * 0.4849% (0.57 0.02 2.24) = 0.007% HN LEU 17 - HG3 MET 97 12.04 +/- 0.79 0.123% * 0.5359% (0.63 0.02 0.02) = 0.002% HN ILE 19 - HB VAL 99 12.93 +/- 0.26 0.086% * 0.5053% (0.59 0.02 0.02) = 0.001% HN LEU 17 - HB VAL 99 13.14 +/- 0.22 0.078% * 0.5585% (0.65 0.02 0.02) = 0.001% HN THR 96 - HB VAL 99 12.23 +/- 0.21 0.120% * 0.2712% (0.32 0.02 0.02) = 0.001% HN ARG+ 22 - HG3 GLN 102 13.94 +/- 0.92 0.060% * 0.1483% (0.17 0.02 0.02) = 0.000% HN ARG+ 22 - HG2 GLN 102 14.21 +/- 0.80 0.051% * 0.1672% (0.20 0.02 0.02) = 0.000% HN MET 97 - HG2 GLN 102 16.33 +/- 0.90 0.022% * 0.3170% (0.37 0.02 0.02) = 0.000% HN MET 97 - HG3 GLN 102 16.23 +/- 1.14 0.024% * 0.2812% (0.33 0.02 0.02) = 0.000% HN PHE 21 - HG3 GLN 102 17.46 +/- 0.97 0.015% * 0.0961% (0.11 0.02 0.02) = 0.000% HN PHE 21 - HG2 GLN 102 17.78 +/- 0.90 0.013% * 0.1084% (0.13 0.02 0.02) = 0.000% HN THR 96 - HG2 GLN 102 19.42 +/- 0.84 0.008% * 0.1424% (0.17 0.02 0.02) = 0.000% HN THR 96 - HG3 GLN 102 19.44 +/- 1.19 0.008% * 0.1263% (0.15 0.02 0.02) = 0.000% HN ILE 19 - HG2 GLN 102 22.44 +/- 1.13 0.003% * 0.2654% (0.31 0.02 0.02) = 0.000% HN ILE 19 - HG3 GLN 102 22.24 +/- 1.16 0.003% * 0.2354% (0.28 0.02 0.02) = 0.000% HN LEU 17 - HG2 GLN 102 23.52 +/- 0.95 0.002% * 0.2933% (0.34 0.02 0.02) = 0.000% HN LEU 17 - HG3 GLN 102 23.20 +/- 0.98 0.003% * 0.2601% (0.30 0.02 0.02) = 0.000% HN MET 97 - HG2 MET 126 64.20 +/-17.76 0.001% * 0.6956% (0.81 0.02 0.02) = 0.000% HN MET 97 - HG3 MET 126 64.15 +/-17.62 0.001% * 0.5506% (0.64 0.02 0.02) = 0.000% HN ARG+ 22 - HG2 MET 126 61.93 +/-16.96 0.001% * 0.3668% (0.43 0.02 0.02) = 0.000% HN ARG+ 22 - HG3 MET 126 61.86 +/-16.90 0.001% * 0.2903% (0.34 0.02 0.02) = 0.000% HN THR 96 - HG2 MET 126 67.20 +/-18.91 0.001% * 0.3126% (0.37 0.02 0.02) = 0.000% HN THR 96 - HG3 MET 126 67.16 +/-18.69 0.001% * 0.2474% (0.29 0.02 0.02) = 0.000% HN PHE 21 - HG2 MET 126 62.46 +/-16.39 0.000% * 0.2378% (0.28 0.02 0.02) = 0.000% HN LEU 17 - HG2 MET 126 64.79 +/-16.33 0.000% * 0.6436% (0.75 0.02 0.02) = 0.000% HN PHE 21 - HG3 MET 126 62.41 +/-16.26 0.000% * 0.1882% (0.22 0.02 0.02) = 0.000% HN LEU 17 - HG3 MET 126 64.74 +/-16.11 0.000% * 0.5094% (0.60 0.02 0.02) = 0.000% HN ILE 19 - HG2 MET 126 65.32 +/-16.42 0.000% * 0.5823% (0.68 0.02 0.02) = 0.000% HN ILE 19 - HG3 MET 126 65.26 +/-16.16 0.000% * 0.4610% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.95, support = 3.33, residual support = 16.3: * O HN MET 97 - HB3 MET 97 2.47 +/- 0.14 97.026% * 95.9392% (0.95 3.33 16.30) = 99.991% kept HN ARG+ 22 - HB3 MET 97 5.35 +/- 0.40 1.030% * 0.3035% (0.50 0.02 0.02) = 0.003% HN THR 96 - HB3 MET 97 5.26 +/- 0.12 1.127% * 0.2586% (0.43 0.02 10.00) = 0.003% HN PHE 21 - HB3 MET 97 5.78 +/- 0.39 0.618% * 0.1968% (0.32 0.02 0.54) = 0.001% HN ILE 19 - HB3 MET 97 7.40 +/- 0.33 0.140% * 0.4818% (0.80 0.02 2.24) = 0.001% HN LEU 17 - HB3 MET 97 9.82 +/- 0.34 0.025% * 0.5325% (0.88 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 LYS+ 66 10.52 +/- 0.37 0.018% * 0.2956% (0.49 0.02 0.02) = 0.000% HN MET 97 - HB3 LYS+ 66 11.74 +/- 0.33 0.009% * 0.5605% (0.93 0.02 0.02) = 0.000% HN PHE 21 - HB3 LYS+ 66 13.76 +/- 0.29 0.003% * 0.1916% (0.32 0.02 0.02) = 0.000% HN THR 96 - HB3 LYS+ 66 14.68 +/- 0.45 0.002% * 0.2519% (0.42 0.02 0.02) = 0.000% HN ILE 19 - HB3 LYS+ 66 17.50 +/- 0.34 0.001% * 0.4692% (0.77 0.02 0.02) = 0.000% HN LEU 17 - HB3 LYS+ 66 19.33 +/- 0.28 0.000% * 0.5186% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.854, support = 2.62, residual support = 16.3: * O HA MET 97 - HB3 MET 97 2.87 +/- 0.11 93.330% * 96.4338% (0.85 2.62 16.30) = 99.971% kept HA HIS+ 98 - HB3 MET 97 5.74 +/- 0.12 1.522% * 0.5951% (0.69 0.02 4.13) = 0.010% HA SER 69 - HB3 MET 97 5.24 +/- 0.37 2.682% * 0.3076% (0.36 0.02 8.00) = 0.009% HA ILE 101 - HB3 LYS+ 66 5.45 +/- 0.43 2.162% * 0.3281% (0.38 0.02 8.56) = 0.008% HA HIS+ 98 - HB3 LYS+ 66 8.68 +/- 0.37 0.131% * 0.5796% (0.67 0.02 0.02) = 0.001% HA MET 97 - HB3 LYS+ 66 9.76 +/- 0.38 0.065% * 0.7158% (0.83 0.02 0.02) = 0.001% HA SER 69 - HB3 LYS+ 66 9.80 +/- 0.20 0.060% * 0.2996% (0.35 0.02 0.02) = 0.000% HA ALA 33 - HB3 MET 97 10.61 +/- 0.33 0.038% * 0.2044% (0.24 0.02 0.02) = 0.000% HA ILE 101 - HB3 MET 97 13.27 +/- 0.23 0.010% * 0.3369% (0.39 0.02 0.02) = 0.000% HA ALA 33 - HB3 LYS+ 66 19.99 +/- 0.37 0.001% * 0.1990% (0.23 0.02 0.02) = 0.000% Distance limit 5.22 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 = 3.46, residual support = 26.5: * O HN LYS+ 66 - HB3 LYS+ 66 3.15 +/- 0.19 99.926% * 98.5185% (0.69 3.46 26.54) = 100.000% kept HN LYS+ 66 - HB3 MET 97 10.89 +/- 0.44 0.064% * 0.5412% (0.65 0.02 0.02) = 0.000% HN GLU- 54 - HB3 MET 97 15.64 +/- 0.62 0.008% * 0.4581% (0.55 0.02 0.02) = 0.000% HN GLU- 54 - HB3 LYS+ 66 18.36 +/- 0.64 0.003% * 0.4823% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 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) HB3 LYS+ 72 - HB3 LYS+ 72 (0.15) Peak 4009 (1.85, 1.66, 34.55 ppm): 22 chemical-shift based assignments, quality = 0.685, support = 3.04, residual support = 26.5: * O HB2 LYS+ 66 - HB3 LYS+ 66 1.75 +/- 0.00 99.977% * 89.8123% (0.69 3.04 26.54) = 100.000% kept HB VAL 94 - HB3 MET 97 9.37 +/- 0.42 0.004% * 0.6781% (0.79 0.02 0.02) = 0.000% HB3 LYS+ 72 - HB3 MET 97 10.38 +/- 0.40 0.002% * 0.7330% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 72 - HB3 LYS+ 66 10.79 +/- 0.33 0.002% * 0.7717% (0.89 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 MET 97 9.36 +/- 0.66 0.005% * 0.3020% (0.35 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 LYS+ 66 9.60 +/- 0.41 0.004% * 0.3180% (0.37 0.02 0.02) = 0.000% HD2 PRO 59 - HB3 LYS+ 66 12.00 +/- 0.35 0.001% * 0.6936% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB3 MET 97 11.98 +/- 0.36 0.001% * 0.5614% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 LYS+ 66 13.29 +/- 1.53 0.001% * 0.7666% (0.89 0.02 0.02) = 0.000% HB2 PRO 104 - HB3 LYS+ 66 14.38 +/- 1.24 0.000% * 0.7734% (0.90 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 MET 97 12.13 +/- 0.81 0.001% * 0.2757% (0.32 0.02 0.02) = 0.000% HD2 PRO 59 - HB3 MET 97 14.56 +/- 0.56 0.000% * 0.6588% (0.76 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 MET 97 14.32 +/- 0.51 0.000% * 0.3020% (0.35 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 LYS+ 66 14.36 +/- 0.48 0.000% * 0.2903% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 MET 97 19.42 +/- 0.95 0.000% * 0.7281% (0.84 0.02 0.02) = 0.000% HB VAL 94 - HB3 LYS+ 66 19.64 +/- 0.40 0.000% * 0.7139% (0.83 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 LYS+ 66 18.67 +/- 0.86 0.000% * 0.3180% (0.37 0.02 0.02) = 0.000% HB2 PRO 104 - HB3 MET 97 23.51 +/- 0.76 0.000% * 0.7346% (0.85 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LYS+ 66 30.19 +/- 5.73 0.000% * 0.1386% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 LYS+ 66 46.09 +/-13.25 0.000% * 0.1531% (0.18 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 MET 97 36.11 +/- 5.49 0.000% * 0.1316% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 MET 97 50.45 +/-13.81 0.000% * 0.1454% (0.17 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.13, support = 2.54, residual support = 21.3: QG2 THR 61 - HB3 LYS+ 60 3.19 +/- 0.48 99.373% * 83.6476% (0.13 2.54 21.26) = 99.993% kept QG2 THR 95 - HB3 LYS+ 72 8.73 +/- 0.43 0.352% * 0.6590% (0.13 0.02 0.02) = 0.003% QG2 THR 95 - HB2 LYS+ 66 12.75 +/- 0.29 0.033% * 4.0535% (0.80 0.02 0.02) = 0.002% QG2 THR 61 - HB2 LYS+ 66 10.40 +/- 0.79 0.141% * 0.7488% (0.15 0.02 0.02) = 0.001% QG2 THR 79 - HB2 LYS+ 66 14.17 +/- 0.59 0.019% * 3.5240% (0.69 0.02 0.02) = 0.001% QG2 THR 79 - HB3 LYS+ 72 11.27 +/- 0.67 0.072% * 0.5729% (0.11 0.02 0.02) = 0.000% QG2 THR 95 - HB3 LYS+ 60 18.97 +/- 0.75 0.003% * 3.5694% (0.70 0.02 0.02) = 0.000% QG2 THR 79 - HB3 LYS+ 60 18.42 +/- 0.67 0.004% * 3.1031% (0.61 0.02 0.02) = 0.000% QG2 THR 61 - HB3 LYS+ 72 19.07 +/- 0.73 0.003% * 0.1217% (0.02 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 4012 (2.15, 2.40, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.682, support = 4.88, residual support = 48.7: * O HB3 LYS+ 78 - HB2 LYS+ 78 1.75 +/- 0.00 99.904% * 97.9991% (0.68 4.88 48.70) = 100.000% kept HB2 ASP- 82 - HB2 LYS+ 78 6.25 +/- 0.84 0.083% * 0.1038% (0.18 0.02 6.41) = 0.000% HB3 GLU- 75 - HB2 LYS+ 78 7.92 +/- 0.61 0.013% * 0.2547% (0.43 0.02 0.02) = 0.000% HB VAL 47 - HB2 LYS+ 78 15.42 +/- 0.70 0.000% * 0.4164% (0.71 0.02 0.02) = 0.000% HG2 GLU- 45 - HB2 LYS+ 78 15.48 +/- 0.64 0.000% * 0.1158% (0.20 0.02 0.02) = 0.000% T HB2 ASP- 28 - HB2 LYS+ 78 19.72 +/- 0.64 0.000% * 0.2357% (0.40 0.02 0.02) = 0.000% HG2 GLN 102 - HB2 LYS+ 78 18.36 +/- 1.47 0.000% * 0.1158% (0.20 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 LYS+ 78 25.93 +/- 1.67 0.000% * 0.3024% (0.51 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 LYS+ 78 40.58 +/- 6.79 0.000% * 0.3921% (0.67 0.02 0.02) = 0.000% HB VAL 105 - HB2 LYS+ 78 27.11 +/- 1.78 0.000% * 0.0642% (0.11 0.02 0.02) = 0.000% Distance limit 4.61 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 = 48.7: * O HG3 LYS+ 78 - HB2 LYS+ 78 3.01 +/- 0.11 99.794% * 92.6847% (0.24 4.15 48.70) = 99.999% kept HG LEU 43 - HB2 LYS+ 78 10.83 +/- 0.76 0.052% * 0.7947% (0.43 0.02 0.02) = 0.000% HB ILE 68 - HB2 LYS+ 78 11.29 +/- 1.12 0.043% * 0.7947% (0.43 0.02 0.02) = 0.000% HB3 MET 97 - HB2 LYS+ 78 10.58 +/- 0.68 0.059% * 0.2593% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB2 LYS+ 78 12.56 +/- 1.07 0.023% * 0.6377% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB2 LYS+ 78 13.23 +/- 1.01 0.016% * 0.4044% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 22 - HB2 LYS+ 78 16.74 +/- 1.26 0.004% * 1.2644% (0.68 0.02 0.02) = 0.000% HB ILE 100 - HB2 LYS+ 78 15.42 +/- 1.21 0.006% * 0.3643% (0.20 0.02 0.02) = 0.000% HG LEU 23 - HB2 LYS+ 78 19.19 +/- 1.04 0.002% * 0.9514% (0.51 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 LYS+ 78 19.09 +/- 0.86 0.002% * 0.8476% (0.46 0.02 0.02) = 0.000% HB3 MET 126 - HB2 LYS+ 78 67.79 +/-19.10 0.000% * 0.2022% (0.11 0.02 0.02) = 0.000% HB VAL 122 - HB2 LYS+ 78 58.84 +/-14.72 0.000% * 0.7947% (0.43 0.02 0.02) = 0.000% Distance limit 5.19 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 = 3.08, residual support = 28.2: * O QG2 VAL 80 - HA VAL 80 3.19 +/- 0.01 99.612% * 91.2019% (0.47 3.08 28.19) = 99.996% kept QD1 LEU 17 - HA VAL 80 10.26 +/- 0.27 0.091% * 1.1520% (0.92 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 80 10.20 +/- 0.26 0.095% * 1.0172% (0.81 0.02 0.02) = 0.001% QG2 VAL 99 - HA VAL 80 10.20 +/- 0.53 0.099% * 0.5460% (0.43 0.02 0.02) = 0.001% QG2 VAL 73 - HA VAL 80 11.51 +/- 0.52 0.047% * 1.0564% (0.84 0.02 0.02) = 0.001% QG2 VAL 62 - HA VAL 80 12.41 +/- 0.38 0.029% * 1.1520% (0.92 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 80 12.82 +/- 0.40 0.024% * 0.8365% (0.67 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 80 21.31 +/- 1.45 0.001% * 1.1753% (0.94 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 80 23.01 +/- 1.52 0.001% * 1.1242% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 80 37.87 +/- 4.02 0.000% * 0.7386% (0.59 0.02 0.02) = 0.000% Distance limit 4.38 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 = 3.12, residual support = 24.7: QG2 VAL 80 - QG2 THR 79 2.37 +/- 0.30 99.904% * 93.3780% (0.34 3.12 24.66) = 99.999% kept QG2 VAL 62 - QG2 THR 79 9.47 +/- 0.48 0.033% * 0.7741% (0.43 0.02 0.02) = 0.000% QG2 VAL 73 - QG2 THR 79 10.48 +/- 0.74 0.021% * 0.6730% (0.38 0.02 0.02) = 0.000% QG2 ILE 29 - QG2 THR 79 10.83 +/- 0.27 0.013% * 0.6366% (0.36 0.02 0.02) = 0.000% QD1 LEU 17 - QG2 THR 79 11.67 +/- 0.26 0.008% * 0.9247% (0.52 0.02 0.02) = 0.000% HG12 ILE 68 - QG2 THR 79 12.60 +/- 0.55 0.006% * 0.7741% (0.43 0.02 0.02) = 0.000% QG2 VAL 99 - QG2 THR 79 11.04 +/- 0.40 0.013% * 0.2860% (0.16 0.02 0.02) = 0.000% QG1 VAL 105 - QG2 THR 79 18.26 +/- 1.34 0.001% * 0.9268% (0.52 0.02 0.02) = 0.000% QG2 VAL 105 - QG2 THR 79 19.71 +/- 1.39 0.000% * 0.9186% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 THR 79 32.17 +/- 3.38 0.000% * 0.7083% (0.40 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 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) 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 = 4.36, residual support = 40.6: HN VAL 73 - QG2 VAL 73 2.62 +/- 0.32 99.711% * 93.3020% (0.27 4.36 40.55) = 99.999% kept HN THR 39 - QG2 VAL 62 8.46 +/- 0.40 0.107% * 0.7142% (0.45 0.02 0.02) = 0.001% HN VAL 80 - QG2 VAL 62 11.09 +/- 0.43 0.020% * 0.6578% (0.42 0.02 0.02) = 0.000% HN LYS+ 20 - QG2 VAL 73 12.86 +/- 0.50 0.009% * 1.3747% (0.87 0.02 0.02) = 0.000% HN VAL 80 - QG2 VAL 73 11.55 +/- 0.69 0.015% * 0.6218% (0.39 0.02 0.02) = 0.000% HN LYS+ 20 - QG1 VAL 47 9.65 +/- 0.79 0.064% * 0.1272% (0.08 0.02 0.02) = 0.000% HN LYS+ 20 - QG2 VAL 62 14.72 +/- 0.49 0.004% * 1.4543% (0.92 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 73 13.36 +/- 0.44 0.006% * 0.6751% (0.43 0.02 0.02) = 0.000% HN VAL 73 - QG2 VAL 62 13.88 +/- 0.44 0.005% * 0.4529% (0.29 0.02 0.02) = 0.000% HN THR 39 - QG1 VAL 47 10.67 +/- 0.45 0.027% * 0.0625% (0.04 0.02 0.02) = 0.000% HN VAL 80 - QG1 VAL 47 11.47 +/- 0.44 0.017% * 0.0575% (0.04 0.02 0.02) = 0.000% HN SER 85 - QG2 VAL 73 17.27 +/- 0.34 0.001% * 0.2140% (0.14 0.02 0.02) = 0.000% HN SER 85 - QG2 VAL 62 17.73 +/- 0.64 0.001% * 0.2264% (0.14 0.02 0.02) = 0.000% HN VAL 73 - QG1 VAL 47 13.24 +/- 0.41 0.007% * 0.0396% (0.03 0.02 0.02) = 0.000% HN SER 85 - QG1 VAL 47 14.68 +/- 0.87 0.004% * 0.0198% (0.01 0.02 0.02) = 0.000% Reference assignment not found: HN VAL 80 - QG2 VAL 80 Distance limit 4.04 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 = 0.53, residual support = 1.06: * HN LYS+ 78 - QG2 VAL 40 4.38 +/- 0.22 99.924% * 88.8878% (0.23 0.53 1.06) = 99.997% kept HN ASP- 25 - QG2 VAL 40 16.52 +/- 0.34 0.036% * 4.6163% (0.32 0.02 0.02) = 0.002% HD21 ASN 15 - QG2 VAL 40 19.48 +/- 2.16 0.020% * 4.2237% (0.29 0.02 0.02) = 0.001% HD21 ASN 57 - QG2 VAL 40 19.33 +/- 2.03 0.020% * 2.2721% (0.16 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4019 (5.39, 0.90, 24.46 ppm): 1 chemical-shift based assignment, quality = 0.188, support = 2.92, residual support = 13.3: * T HA THR 79 - QG2 VAL 40 2.37 +/- 0.44 100.000% *100.0000% (0.19 2.92 13.26) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4020 (1.64, 0.91, 25.91 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 MET 97 - QD1 LEU 67 3.53 +/- 0.30 70.408% * 3.3404% (0.17 0.02 0.02) = 44.617% T HB ILE 68 - QD1 LEU 67 5.01 +/- 0.37 9.261% * 10.2377% (0.52 0.02 34.37) = 17.987% * T HG LEU 43 - QD1 LEU 67 5.72 +/- 0.72 6.751% * 10.2377% (0.52 0.02 0.02) = 13.111% HG2 ARG+ 22 - QD1 LEU 67 6.18 +/- 0.90 3.753% * 16.2896% (0.83 0.02 0.02) = 11.596% HG LEU 23 - QD1 LEU 67 6.61 +/- 0.67 1.905% * 12.2568% (0.62 0.02 0.02) = 4.429% HB3 LYS+ 66 - QD1 LEU 67 5.64 +/- 0.19 4.280% * 5.2097% (0.26 0.02 8.61) = 4.230% HB ILE 100 - QD1 LEU 67 6.05 +/- 0.40 2.869% * 4.6930% (0.24 0.02 8.27) = 2.554% HG12 ILE 101 - QD1 LEU 67 7.81 +/- 0.28 0.618% * 10.9192% (0.55 0.02 0.02) = 1.280% HG3 LYS+ 78 - QD1 LEU 67 10.79 +/- 0.82 0.101% * 5.7576% (0.29 0.02 0.02) = 0.111% HG3 ARG+ 84 - QD1 LEU 67 11.91 +/- 0.76 0.054% * 8.2160% (0.42 0.02 0.02) = 0.084% HB VAL 122 - QD1 LEU 67 42.69 +/-10.72 0.000% * 10.2377% (0.52 0.02 0.02) = 0.000% HB3 MET 126 - QD1 LEU 67 50.83 +/-13.65 0.001% * 2.6044% (0.13 0.02 0.02) = 0.000% Reference assignment eliminated. Peak unassigned. Peak 4021 (1.46, 5.56, 52.82 ppm): 8 chemical-shift based assignments, quality = 0.842, support = 5.9, residual support = 129.1: * O T HB3 LEU 67 - HA LEU 67 2.91 +/- 0.10 98.825% * 98.3747% (0.84 5.90 129.12) = 99.998% kept HB3 LYS+ 44 - HA LEU 67 7.21 +/- 1.18 0.887% * 0.1789% (0.45 0.02 0.02) = 0.002% HG2 PRO 59 - HA LEU 67 9.37 +/- 0.50 0.097% * 0.2722% (0.69 0.02 0.02) = 0.000% HG13 ILE 48 - HA LEU 67 9.90 +/- 0.50 0.069% * 0.3216% (0.81 0.02 0.02) = 0.000% QB ALA 70 - HA LEU 67 9.31 +/- 0.14 0.094% * 0.1655% (0.42 0.02 0.02) = 0.000% HG3 PRO 52 - HA LEU 67 12.29 +/- 0.56 0.019% * 0.3392% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 60 - HA LEU 67 13.80 +/- 0.57 0.009% * 0.2722% (0.69 0.02 0.02) = 0.000% HG LEU 90 - HA LEU 67 24.79 +/- 1.39 0.000% * 0.0757% (0.19 0.02 0.02) = 0.000% Distance limit 5.21 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 = 0.654, support = 3.88, residual support = 8.58: HB3 LYS+ 66 - HA LEU 67 4.55 +/- 0.13 41.840% * 96.6739% (0.66 3.89 8.61) = 99.636% kept HB ILE 100 - HA LEU 67 5.57 +/- 0.53 14.298% * 0.4718% (0.62 0.02 8.27) = 0.166% HB ILE 68 - HA LEU 67 4.72 +/- 0.10 33.490% * 0.1286% (0.17 0.02 34.37) = 0.106% HB3 MET 97 - HA LEU 67 6.34 +/- 0.36 6.001% * 0.3941% (0.52 0.02 0.02) = 0.058% HG2 ARG+ 22 - HA LEU 67 7.98 +/- 0.79 1.718% * 0.5636% (0.75 0.02 0.02) = 0.024% HG LEU 23 - HA LEU 67 9.10 +/- 0.88 0.794% * 0.1807% (0.24 0.02 0.02) = 0.004% HG12 ILE 101 - HA LEU 67 8.71 +/- 0.24 0.856% * 0.1447% (0.19 0.02 0.02) = 0.003% HG LEU 43 - HA LEU 67 8.69 +/- 0.62 0.958% * 0.1286% (0.17 0.02 0.02) = 0.003% HG3 ARG+ 84 - HA LEU 67 16.15 +/- 0.94 0.023% * 0.5998% (0.79 0.02 0.02) = 0.000% HB3 LYS+ 81 - HA LEU 67 15.94 +/- 0.47 0.023% * 0.2439% (0.32 0.02 0.02) = 0.000% HB3 MET 126 - HA LEU 67 60.87 +/-16.77 0.001% * 0.3419% (0.45 0.02 0.02) = 0.000% HB VAL 122 - HA LEU 67 51.06 +/-13.20 0.000% * 0.1286% (0.17 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 4023 (1.41, 5.56, 52.82 ppm): 14 chemical-shift based assignments, quality = 0.842, support = 4.75, residual support = 129.1: * O HG LEU 67 - HA LEU 67 2.86 +/- 0.10 75.018% * 97.0365% (0.84 4.75 129.12) = 99.955% kept HG13 ILE 68 - HA LEU 67 3.71 +/- 0.79 23.062% * 0.1158% (0.24 0.02 34.37) = 0.037% HG13 ILE 100 - HA LEU 67 6.60 +/- 0.84 0.752% * 0.4019% (0.83 0.02 8.27) = 0.004% HD3 LYS+ 44 - HA LEU 67 6.73 +/- 1.20 1.019% * 0.2861% (0.59 0.02 0.02) = 0.004% HG3 ARG+ 22 - HA LEU 67 9.16 +/- 0.68 0.079% * 0.1421% (0.29 0.02 0.02) = 0.000% QG2 THR 38 - HA LEU 67 10.42 +/- 0.34 0.034% * 0.2027% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LEU 67 12.46 +/- 0.80 0.011% * 0.2861% (0.59 0.02 0.02) = 0.000% QB ALA 93 - HA LEU 67 15.66 +/- 0.28 0.003% * 0.4019% (0.83 0.02 0.02) = 0.000% QB ALA 37 - HA LEU 67 16.02 +/- 0.34 0.002% * 0.4128% (0.85 0.02 0.02) = 0.000% QG2 THR 39 - HA LEU 67 11.95 +/- 0.38 0.015% * 0.0643% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA LEU 67 15.09 +/- 1.23 0.004% * 0.1421% (0.29 0.02 0.02) = 0.000% QB ALA 91 - HA LEU 67 18.37 +/- 0.30 0.001% * 0.2358% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA LEU 67 33.90 +/- 6.47 0.000% * 0.1563% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA LEU 67 33.97 +/- 5.74 0.000% * 0.1158% (0.24 0.02 0.02) = 0.000% Distance limit 5.29 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 = 0.926, support = 5.79, residual support = 129.1: * T QD2 LEU 67 - HA LEU 67 3.77 +/- 0.06 87.864% * 98.7439% (0.93 5.79 129.12) = 99.969% kept QD1 ILE 100 - HA LEU 67 5.76 +/- 0.93 11.533% * 0.2207% (0.60 0.02 8.27) = 0.029% QD2 LEU 17 - HA LEU 67 10.33 +/- 0.22 0.211% * 0.2732% (0.74 0.02 0.02) = 0.001% QD1 ILE 29 - HA LEU 67 9.47 +/- 0.20 0.353% * 0.1053% (0.29 0.02 0.02) = 0.000% QG1 VAL 94 - HA LEU 67 14.12 +/- 0.34 0.032% * 0.1931% (0.52 0.02 0.02) = 0.000% QD2 LEU 90 - HA LEU 67 21.12 +/- 1.25 0.003% * 0.3059% (0.83 0.02 0.02) = 0.000% QG1 VAL 13 - HA LEU 67 21.04 +/- 1.34 0.003% * 0.1053% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA LEU 67 42.17 +/- 9.73 0.000% * 0.0526% (0.14 0.02 0.02) = 0.000% Distance limit 5.16 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 = 0.888, support = 4.74, residual support = 34.1: QD1 ILE 68 - HA LEU 67 4.35 +/- 0.96 36.098% * 97.6282% (0.89 4.78 34.37) = 99.316% kept QG2 VAL 65 - HA LEU 67 4.51 +/- 0.23 28.210% * 0.4197% (0.92 0.02 0.40) = 0.334% QG1 VAL 40 - HA LEU 67 5.20 +/- 0.76 14.590% * 0.4006% (0.88 0.02 0.02) = 0.165% HG3 LYS+ 66 - HA LEU 67 6.04 +/- 0.56 5.888% * 0.4006% (0.88 0.02 8.61) = 0.066% HG LEU 74 - HA LEU 67 5.43 +/- 0.53 9.618% * 0.2398% (0.52 0.02 19.69) = 0.065% HG3 LYS+ 44 - HA LEU 67 6.32 +/- 1.00 4.409% * 0.4006% (0.88 0.02 0.02) = 0.050% QG2 ILE 101 - HA LEU 67 9.04 +/- 0.23 0.413% * 0.1833% (0.40 0.02 0.02) = 0.002% QG2 THR 96 - HA LEU 67 8.38 +/- 0.31 0.657% * 0.0653% (0.14 0.02 0.02) = 0.001% QG2 ILE 48 - HA LEU 67 11.20 +/- 0.35 0.117% * 0.2618% (0.57 0.02 0.02) = 0.001% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 4026 (6.88, 0.81, 27.87 ppm): 4 chemical-shift based assignments, quality = 0.985, support = 1.99, residual support = 7.09: * QD PHE 21 - QD2 LEU 67 4.10 +/- 0.43 23.255% * 98.1637% (0.99 2.00 7.13) = 99.424% kept HZ PHE 21 - QD2 LEU 67 3.22 +/- 0.71 76.734% * 0.1723% (0.17 0.02 7.13) = 0.576% HD22 ASN 15 - QD2 LEU 67 16.86 +/- 1.71 0.011% * 0.7145% (0.72 0.02 0.02) = 0.000% HD21 ASN 119 - QD2 LEU 67 39.88 +/- 8.24 0.000% * 0.9495% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.0, residual support = 25.2: * T QG2 ILE 19 - HB THR 95 2.83 +/- 0.64 100.000% *100.0000% (0.90 4.00 25.19) = 100.000% kept Distance limit 5.50 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 8.35 +/- 2.03 100.000% *100.0000% (0.24 0.02 0.02) = 100.000% kept Reference assignment not found: HN GLU- 18 - HG2 GLU- 18 Distance limit 5.34 A violated in 16 structures by 3.08 A, eliminated. Peak unassigned. Peak 4030 (8.99, 1.72, 31.20 ppm): 2 chemical-shift based assignments, quality = 0.511, support = 0.0184, residual support = 0.0184: HN ILE 19 - HB2 GLN 16 7.71 +/- 0.63 81.992% * 71.7751% (0.55 0.02 0.02) = 92.050% kept HN MET 97 - HB2 GLN 16 10.00 +/- 0.76 18.008% * 28.2249% (0.22 0.02 0.02) = 7.950% Reference assignment not found: HN LEU 17 - HB2 GLN 16 Distance limit 5.49 A violated in 20 structures by 2.23 A, eliminated. Peak unassigned. Peak 4031 (1.15, 1.72, 31.21 ppm): 7 chemical-shift based assignments, quality = 0.692, support = 0.0147, residual support = 0.0147: QB ALA 33 - HB2 GLN 16 9.44 +/- 0.63 60.782% * 27.4001% (0.94 0.02 0.02) = 73.387% kept HG3 LYS+ 32 - HB2 GLN 16 10.36 +/- 0.59 35.206% * 15.6512% (0.54 0.02 0.02) = 24.280% HB2 LEU 43 - HB2 GLN 16 16.10 +/- 1.17 2.630% * 12.3940% (0.43 0.02 0.02) = 1.436% HG3 PRO 59 - HB2 GLN 16 19.00 +/- 0.87 0.955% * 18.9894% (0.65 0.02 0.02) = 0.799% QG2 THR 61 - HB2 GLN 16 22.61 +/- 0.64 0.330% * 3.7413% (0.13 0.02 0.02) = 0.054% QG2 THR 106 - HB2 GLN 16 28.84 +/- 2.23 0.082% * 9.4299% (0.32 0.02 0.02) = 0.034% HD3 LYS+ 111 - HB2 GLN 16 39.50 +/- 4.83 0.016% * 12.3940% (0.43 0.02 0.02) = 0.009% Distance limit 5.29 A violated in 20 structures by 4.15 A, eliminated. Peak unassigned. Peak 4032 (0.84, 1.36, 45.37 ppm): 9 chemical-shift based assignments, quality = 0.299, support = 5.72, residual support = 99.4: * O T QD2 LEU 17 - HB3 LEU 17 3.16 +/- 0.02 97.102% * 94.7588% (0.30 5.72 99.44) = 99.975% kept QD1 ILE 29 - HB3 LEU 17 6.26 +/- 0.06 1.613% * 0.8596% (0.77 0.02 38.94) = 0.015% QG2 VAL 13 - HB3 LEU 17 8.94 +/- 1.77 0.428% * 1.0523% (0.95 0.02 0.02) = 0.005% QG1 VAL 94 - HB3 LEU 17 7.66 +/- 0.68 0.575% * 0.5648% (0.51 0.02 0.02) = 0.004% QG1 VAL 13 - HB3 LEU 17 10.39 +/- 1.71 0.144% * 0.8596% (0.77 0.02 0.02) = 0.001% QD1 LEU 90 - HB3 LEU 17 12.07 +/- 1.87 0.061% * 0.3313% (0.30 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LEU 17 11.34 +/- 1.80 0.073% * 0.2390% (0.22 0.02 0.02) = 0.000% QG2 ILE 100 - HB3 LEU 17 17.16 +/- 0.43 0.004% * 0.2985% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LEU 17 45.66 +/- 9.07 0.000% * 1.0360% (0.93 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 4033 (0.70, 1.36, 45.37 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD1 ILE 19 - HB3 LEU 17 6.32 +/- 0.68 43.930% * 10.4649% (0.74 0.02 20.79) = 47.004% HG12 ILE 19 - HB3 LEU 17 7.11 +/- 1.18 31.071% * 8.8584% (0.63 0.02 20.79) = 28.141% T QG2 VAL 94 - HB3 LEU 17 6.99 +/- 0.56 22.054% * 9.4061% (0.66 0.02 0.02) = 21.210% T QG2 THR 96 - HB3 LEU 17 10.34 +/- 0.53 2.043% * 12.6406% (0.89 0.02 0.02) = 2.641% QG1 VAL 65 - HB3 LEU 17 14.54 +/- 0.32 0.258% * 13.6630% (0.97 0.02 0.02) = 0.360% QG2 ILE 48 - HB3 LEU 17 14.83 +/- 0.33 0.229% * 13.0603% (0.92 0.02 0.02) = 0.306% QG2 ILE 68 - HB3 LEU 17 16.37 +/- 0.30 0.126% * 9.4061% (0.66 0.02 0.02) = 0.121% QG2 ILE 101 - HB3 LEU 17 17.67 +/- 0.27 0.080% * 13.6514% (0.96 0.02 0.02) = 0.111% HG LEU 74 - HB3 LEU 17 16.34 +/- 0.94 0.137% * 6.1392% (0.43 0.02 0.02) = 0.086% QG1 VAL 62 - HB3 LEU 17 18.11 +/- 0.94 0.072% * 2.7099% (0.19 0.02 0.02) = 0.020% Peak unassigned. Peak 4034 (0.69, 1.75, 45.37 ppm): 9 chemical-shift based assignments, quality = 0.547, support = 1.09, residual support = 11.4: QD1 ILE 19 - HB2 LEU 17 5.01 +/- 0.66 50.153% * 49.1733% (1.00 1.98 20.79) = 54.911% kept HG12 ILE 19 - HB2 LEU 17 5.65 +/- 1.28 42.095% * 48.0193% (0.99 1.94 20.79) = 45.006% QG2 VAL 94 - HB2 LEU 17 6.76 +/- 0.57 7.023% * 0.4973% (1.00 0.02 0.02) = 0.078% QG2 THR 96 - HB2 LEU 17 10.34 +/- 0.46 0.519% * 0.2426% (0.49 0.02 0.02) = 0.003% T QG2 ILE 48 - HB2 LEU 17 14.71 +/- 0.32 0.060% * 0.4969% (1.00 0.02 0.02) = 0.001% QG1 VAL 65 - HB2 LEU 17 14.27 +/- 0.34 0.072% * 0.3424% (0.69 0.02 0.02) = 0.001% QG2 ILE 68 - HB2 LEU 17 15.99 +/- 0.28 0.036% * 0.4973% (1.00 0.02 0.02) = 0.000% QG2 ILE 101 - HB2 LEU 17 17.84 +/- 0.26 0.019% * 0.4287% (0.86 0.02 0.02) = 0.000% QG1 VAL 62 - HB2 LEU 17 17.48 +/- 0.98 0.022% * 0.3023% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.08 A, kept. Peak 4035 (0.02, 1.08, 21.52 ppm): 2 chemical-shift based assignments, quality = 0.982, support = 2.74, residual support = 25.2: * T QG2 ILE 19 - QG2 THR 95 2.15 +/- 0.52 99.996% * 99.8550% (0.98 2.74 25.19) = 100.000% kept T QG2 ILE 19 - QG2 THR 61 13.91 +/- 0.38 0.004% * 0.1450% (0.20 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 4036 (4.96, 2.28, 34.06 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ALA 33 - HG3 GLN 16 10.83 +/- 1.18 54.105% * 11.2643% (0.02 0.02 0.02) = 33.310% HA HIS+ 98 - HG3 GLN 16 13.06 +/- 1.40 19.860% * 29.2234% (0.06 0.02 0.02) = 31.720% HA MET 97 - HG3 GLN 16 13.03 +/- 1.02 17.702% * 30.4837% (0.06 0.02 0.02) = 29.494% HA SER 69 - HG3 GLN 16 15.08 +/- 1.10 7.360% * 11.2643% (0.02 0.02 0.02) = 4.531% HA ILE 101 - HG3 GLN 16 21.27 +/- 1.43 0.973% * 17.7643% (0.03 0.02 0.02) = 0.944% Peak unassigned. Peak 4037 (2.28, 2.28, 34.06 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HG3 GLU- 54 - HG3 GLN 16 12.96 +/- 1.91 62.871% * 5.3212% (0.02 0.02 0.02) = 45.126% T HB VAL 80 - HG3 GLN 16 14.97 +/- 1.20 29.125% * 10.7155% (0.05 0.02 0.02) = 42.096% HB2 LYS+ 44 - HG3 GLN 16 20.53 +/- 1.28 3.984% * 15.0547% (0.07 0.02 0.02) = 8.091% T HG3 GLU- 75 - HG3 GLN 16 23.80 +/- 1.30 1.643% * 11.9217% (0.05 0.02 0.02) = 2.642% HG2 GLU- 64 - HG3 GLN 16 23.44 +/- 1.60 1.777% * 5.3212% (0.02 0.02 0.02) = 1.275% HG2 PRO 112 - HG3 GLN 16 39.90 +/- 5.77 0.106% * 14.9064% (0.07 0.02 0.02) = 0.212% HB3 PRO 112 - HG3 GLN 16 40.16 +/- 6.36 0.106% * 14.0872% (0.06 0.02 0.02) = 0.201% HB3 LYS+ 117 - HG3 GLN 16 47.61 +/-10.17 0.103% * 11.9217% (0.05 0.02 0.02) = 0.165% T HG3 GLU- 107 - HG3 GLN 16 34.96 +/- 4.41 0.198% * 4.3373% (0.02 0.02 0.02) = 0.116% HB3 PRO 116 - HG3 GLN 16 45.34 +/- 8.91 0.088% * 6.4132% (0.03 0.02 0.02) = 0.076% Peak unassigned. Peak 4038 (0.02, 2.28, 34.06 ppm): 1 chemical-shift based assignment, quality = 0.0638, support = 0.02, residual support = 0.02: T QG2 ILE 19 - HG3 GLN 16 8.80 +/- 0.93 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.30 A violated in 20 structures by 3.50 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) HG3 MET 126 - HG3 MET 126 (0.29) * HG3 MET 97 - HG3 MET 97 (0.23) HG2 GLN 102 - HG2 GLN 102 (0.18) HG3 GLN 102 - HG3 GLN 102 (0.04) Peak 4040 (1.68, 2.28, 34.06 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG13 ILE 19 - HG3 GLN 16 10.85 +/- 0.95 38.758% * 14.9337% (0.07 0.02 0.02) = 46.623% T HG2 PRO 52 - HG3 GLN 16 12.06 +/- 1.43 23.665% * 13.1863% (0.06 0.02 0.02) = 25.137% T HB3 MET 97 - HG3 GLN 16 11.67 +/- 1.10 24.682% * 10.2126% (0.05 0.02 0.02) = 20.305% T HG3 ARG+ 84 - HG3 GLN 16 14.56 +/- 1.73 8.039% * 4.8726% (0.02 0.02 0.02) = 3.155% HD3 LYS+ 55 - HG3 GLN 16 18.41 +/- 1.62 1.819% * 15.6471% (0.07 0.02 0.02) = 2.293% HB3 LYS+ 81 - HG3 GLN 16 19.58 +/- 1.32 1.125% * 13.6940% (0.06 0.02 0.02) = 1.241% HB ILE 100 - HG3 GLN 16 19.65 +/- 1.67 1.147% * 8.3058% (0.04 0.02 0.02) = 0.768% T HB3 LYS+ 66 - HG3 GLN 16 20.91 +/- 1.38 0.749% * 7.6843% (0.03 0.02 0.02) = 0.464% HB3 MET 126 - HG3 GLN 16 65.25 +/-16.48 0.015% * 11.4636% (0.05 0.02 0.02) = 0.014% Peak unassigned. Peak 4041 (1.68, 2.20, 34.06 ppm): 54 chemical-shift based assignments, quality = 0.238, support = 1.25, residual support = 8.84: * O T HB3 MET 97 - HG3 MET 97 2.71 +/- 0.09 30.663% * 49.8490% (0.44 2.31 16.30) = 54.217% kept O HB3 MET 126 - HG2 MET 126 2.59 +/- 0.27 44.021% * 29.0828% (0.59 1.00 0.38) = 45.410% O HB3 MET 126 - HG3 MET 126 2.93 +/- 0.13 20.750% * 0.4604% (0.47 0.02 0.38) = 0.339% HB ILE 100 - HG2 GLN 102 5.47 +/- 0.95 1.089% * 0.1921% (0.20 0.02 0.02) = 0.007% HB ILE 100 - HG3 GLN 102 5.35 +/- 1.14 1.068% * 0.1703% (0.17 0.02 0.02) = 0.006% HB3 LYS+ 66 - HG2 GLN 102 5.71 +/- 1.17 0.922% * 0.1777% (0.18 0.02 0.02) = 0.006% T HB3 LYS+ 66 - HG3 GLN 102 5.88 +/- 1.47 0.934% * 0.1576% (0.16 0.02 0.02) = 0.005% HB ILE 100 - HB VAL 99 6.24 +/- 0.33 0.223% * 0.3657% (0.37 0.02 15.83) = 0.003% HG13 ILE 19 - HG3 MET 97 7.59 +/- 0.50 0.068% * 0.6309% (0.64 0.02 2.24) = 0.002% HG2 PRO 52 - HB VAL 99 7.84 +/- 0.58 0.059% * 0.5806% (0.59 0.02 0.02) = 0.001% HD3 LYS+ 55 - HB VAL 99 9.92 +/- 2.42 0.038% * 0.6889% (0.70 0.02 0.02) = 0.001% HB3 MET 97 - HB VAL 99 8.04 +/- 0.29 0.046% * 0.4496% (0.46 0.02 0.02) = 0.001% HB3 LYS+ 66 - HB VAL 99 7.75 +/- 0.45 0.061% * 0.3383% (0.34 0.02 0.02) = 0.001% T HB3 LYS+ 66 - HG3 MET 97 9.28 +/- 0.72 0.021% * 0.3247% (0.33 0.02 0.02) = 0.000% HB ILE 100 - HG3 MET 97 10.01 +/- 0.92 0.014% * 0.3509% (0.36 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 99 12.26 +/- 0.49 0.004% * 0.6575% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 MET 97 12.42 +/- 0.50 0.003% * 0.5786% (0.59 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG3 MET 97 11.72 +/- 0.93 0.006% * 0.2059% (0.21 0.02 0.02) = 0.000% T HG2 PRO 52 - HG3 MET 97 13.87 +/- 0.96 0.002% * 0.5571% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 GLN 102 15.26 +/- 2.49 0.002% * 0.3209% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 GLN 102 16.06 +/- 2.64 0.001% * 0.3618% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 MET 97 17.48 +/- 2.16 0.001% * 0.6611% (0.67 0.02 0.02) = 0.000% HB3 MET 97 - HG2 GLN 102 15.85 +/- 1.00 0.001% * 0.2362% (0.24 0.02 0.02) = 0.000% T HB3 MET 97 - HG3 GLN 102 15.78 +/- 1.25 0.001% * 0.2094% (0.21 0.02 0.02) = 0.000% T HG2 PRO 52 - HG3 GLN 102 16.85 +/- 0.85 0.001% * 0.2704% (0.28 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLN 102 17.48 +/- 1.02 0.000% * 0.3049% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB VAL 99 19.43 +/- 0.36 0.000% * 0.6029% (0.61 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB VAL 99 18.36 +/- 1.01 0.000% * 0.2145% (0.22 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 GLN 102 20.95 +/- 1.21 0.000% * 0.3453% (0.35 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 102 20.80 +/- 1.27 0.000% * 0.3063% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG2 GLN 102 24.92 +/- 1.39 0.000% * 0.3167% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 GLN 102 25.04 +/- 1.57 0.000% * 0.2808% (0.29 0.02 0.02) = 0.000% HB ILE 100 - HG2 MET 126 59.61 +/-16.83 0.000% * 0.4214% (0.43 0.02 0.02) = 0.000% HB ILE 100 - HG3 MET 126 59.53 +/-16.88 0.000% * 0.3336% (0.34 0.02 0.02) = 0.000% HB3 MET 126 - HG3 GLN 102 57.74 +/-16.23 0.000% * 0.2351% (0.24 0.02 0.02) = 0.000% HB3 MET 126 - HG2 GLN 102 58.13 +/-16.34 0.000% * 0.2651% (0.27 0.02 0.02) = 0.000% HB3 MET 126 - HB VAL 99 58.76 +/-15.36 0.000% * 0.5047% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG2 MET 126 60.05 +/-16.81 0.000% * 0.3899% (0.40 0.02 0.02) = 0.000% HB3 MET 126 - HG3 MET 97 63.37 +/-17.29 0.000% * 0.4843% (0.49 0.02 0.02) = 0.000% HB3 MET 97 - HG2 MET 126 63.94 +/-17.38 0.000% * 0.5182% (0.53 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 GLN 102 25.86 +/- 1.67 0.000% * 0.1127% (0.11 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG3 MET 126 59.98 +/-16.80 0.000% * 0.3086% (0.31 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG3 GLN 102 25.87 +/- 1.67 0.000% * 0.0999% (0.10 0.02 0.02) = 0.000% T HB3 MET 97 - HG3 MET 126 63.89 +/-17.22 0.000% * 0.4102% (0.42 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 MET 126 57.95 +/-13.96 0.000% * 0.6691% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 MET 126 55.14 +/-11.73 0.000% * 0.7939% (0.81 0.02 0.02) = 0.000% T HG2 PRO 52 - HG3 MET 126 57.87 +/-13.94 0.000% * 0.5296% (0.54 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 MET 126 55.05 +/-11.84 0.000% * 0.6284% (0.64 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 MET 126 64.75 +/-16.33 0.000% * 0.7577% (0.77 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 MET 126 64.69 +/-16.07 0.000% * 0.5998% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG2 MET 126 68.71 +/-17.66 0.000% * 0.6948% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 MET 126 68.65 +/-17.37 0.000% * 0.5500% (0.56 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 MET 126 69.15 +/-17.51 0.000% * 0.2472% (0.25 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG3 MET 126 69.10 +/-17.20 0.000% * 0.1957% (0.20 0.02 0.02) = 0.000% Distance limit 4.51 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 = 0.0657, support = 4.04, residual support = 27.4: HN LEU 17 - HG3 GLN 16 3.59 +/- 0.79 96.669% * 98.3416% (0.07 4.05 27.42) = 99.990% kept HN ILE 19 - HG3 GLN 16 8.08 +/- 1.15 0.832% * 0.4399% (0.06 0.02 0.02) = 0.004% HN PHE 21 - HG3 GLN 16 7.44 +/- 1.35 1.866% * 0.1797% (0.02 0.02 0.02) = 0.004% HN MET 97 - HG3 GLN 16 10.21 +/- 1.05 0.249% * 0.5255% (0.07 0.02 0.02) = 0.001% HN ARG+ 22 - HG3 GLN 16 10.73 +/- 1.36 0.213% * 0.2771% (0.04 0.02 0.02) = 0.001% HN THR 96 - HG3 GLN 16 10.93 +/- 0.85 0.171% * 0.2361% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4043 (0.03, 1.66, 34.47 ppm): 2 chemical-shift based assignments, quality = 0.811, support = 0.75, residual support = 2.24: * T QG2 ILE 19 - HB3 MET 97 2.93 +/- 0.26 99.967% * 97.1573% (0.81 0.75 2.24) = 99.999% kept T QG2 ILE 19 - HB3 LYS+ 66 11.30 +/- 0.23 0.033% * 2.8427% (0.89 0.02 0.02) = 0.001% Distance limit 5.50 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 = 0.375, support = 0.75, residual support = 2.25: HB VAL 80 - QG2 ILE 19 4.03 +/- 0.15 99.128% * 74.0213% (0.37 0.75 2.25) = 99.953% kept HB2 LYS+ 44 - QG2 ILE 19 9.73 +/- 0.49 0.533% * 5.0757% (0.96 0.02 0.02) = 0.037% HG3 GLU- 75 - QG2 ILE 19 11.38 +/- 0.54 0.211% * 2.3579% (0.45 0.02 0.02) = 0.007% HG2 GLU- 64 - QG2 ILE 19 14.42 +/- 0.69 0.049% * 3.4023% (0.65 0.02 0.02) = 0.002% HG3 GLU- 54 - QG2 ILE 19 13.68 +/- 1.02 0.076% * 0.7118% (0.14 0.02 0.02) = 0.001% HG2 PRO 112 - QG2 ILE 19 30.94 +/- 4.37 0.001% * 4.9611% (0.94 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 ILE 19 31.21 +/- 4.77 0.001% * 3.2928% (0.63 0.02 0.02) = 0.000% HB3 PRO 116 - QG2 ILE 19 36.76 +/- 6.99 0.000% * 3.8191% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 117 - QG2 ILE 19 38.61 +/- 8.12 0.000% * 2.3579% (0.45 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 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) Peak 4046 (0.74, 1.66, 34.55 ppm): 16 chemical-shift based assignments, quality = 0.893, support = 2.65, residual support = 26.4: * O HG3 LYS+ 66 - HB3 LYS+ 66 2.91 +/- 0.19 58.416% * 92.8022% (0.90 2.66 26.54) = 99.563% kept QD1 ILE 68 - HB3 LYS+ 66 3.21 +/- 0.39 36.871% * 0.5835% (0.75 0.02 0.02) = 0.395% QG2 VAL 65 - HB3 LYS+ 66 5.26 +/- 0.19 1.767% * 0.6265% (0.80 0.02 10.57) = 0.020% HG LEU 74 - HB3 MET 97 5.99 +/- 0.81 1.238% * 0.2490% (0.32 0.02 0.02) = 0.006% QG1 VAL 40 - HB3 MET 97 6.55 +/- 0.72 0.554% * 0.5313% (0.68 0.02 0.02) = 0.005% QG1 VAL 40 - HB3 LYS+ 66 7.22 +/- 0.59 0.276% * 0.5593% (0.72 0.02 0.02) = 0.003% HG3 LYS+ 44 - HB3 LYS+ 66 8.15 +/- 0.80 0.135% * 0.6985% (0.90 0.02 0.02) = 0.002% QG2 VAL 65 - HB3 MET 97 8.21 +/- 0.41 0.124% * 0.5950% (0.76 0.02 0.02) = 0.001% QD1 ILE 68 - HB3 MET 97 8.28 +/- 0.87 0.125% * 0.5542% (0.71 0.02 0.47) = 0.001% QG2 ILE 101 - HB3 LYS+ 66 7.26 +/- 0.37 0.272% * 0.2301% (0.30 0.02 8.56) = 0.001% HG3 LYS+ 44 - HB3 MET 97 9.40 +/- 1.02 0.064% * 0.6635% (0.85 0.02 0.02) = 0.001% HG LEU 74 - HB3 LYS+ 66 8.38 +/- 0.90 0.117% * 0.2622% (0.34 0.02 0.02) = 0.001% HG3 LYS+ 66 - HB3 MET 97 12.14 +/- 0.83 0.012% * 0.6635% (0.85 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 66 11.64 +/- 0.39 0.015% * 0.3912% (0.50 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 MET 97 13.58 +/- 0.47 0.006% * 0.3715% (0.48 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 MET 97 13.30 +/- 0.25 0.006% * 0.2186% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 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 = 7.36, residual support = 39.3: * HN ILE 19 - HG2 GLU- 18 4.12 +/- 0.29 99.786% * 99.8979% (0.51 7.36 39.33) = 100.000% kept HN MET 97 - HG2 GLU- 18 11.63 +/- 0.42 0.214% * 0.1021% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4048 (1.14, 2.21, 36.97 ppm): 12 chemical-shift based assignments, quality = 0.729, support = 3.35, residual support = 24.3: * QB ALA 33 - HG3 GLU- 18 1.90 +/- 0.08 99.984% * 97.3738% (0.73 3.35 24.35) = 100.000% kept HG3 LYS+ 32 - HG3 GLU- 18 8.97 +/- 0.32 0.009% * 0.6191% (0.78 0.02 2.86) = 0.000% HD3 LYS+ 111 - HG3 GLU- 109 10.69 +/- 1.07 0.004% * 0.2054% (0.26 0.02 0.02) = 0.000% QG2 THR 61 - HG3 GLU- 109 15.49 +/- 3.51 0.001% * 0.1011% (0.13 0.02 0.02) = 0.000% HB2 LEU 43 - HG3 GLU- 18 13.07 +/- 0.63 0.001% * 0.1035% (0.13 0.02 0.02) = 0.000% HG3 PRO 59 - HG3 GLU- 18 20.41 +/- 0.49 0.000% * 0.2070% (0.26 0.02 0.02) = 0.000% QG2 THR 61 - HG3 GLU- 18 21.74 +/- 0.44 0.000% * 0.2757% (0.35 0.02 0.02) = 0.000% HG3 PRO 59 - HG3 GLU- 109 19.79 +/- 2.93 0.000% * 0.0759% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG3 GLU- 109 32.09 +/- 4.22 0.000% * 0.2270% (0.28 0.02 0.02) = 0.000% QB ALA 33 - HG3 GLU- 109 31.72 +/- 3.12 0.000% * 0.2133% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 GLU- 18 41.96 +/- 4.37 0.000% * 0.5602% (0.70 0.02 0.02) = 0.000% HB2 LEU 43 - HG3 GLU- 109 28.72 +/- 3.11 0.000% * 0.0379% (0.05 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 4049 (8.19, 1.72, 31.20 ppm): 6 chemical-shift based assignments, quality = 0.368, support = 5.0, residual support = 76.0: * O HN GLN 16 - HB2 GLN 16 3.32 +/- 0.52 96.672% * 97.2039% (0.37 5.00 75.97) = 99.983% kept HN ALA 11 - HB2 GLN 16 6.91 +/- 1.38 2.733% * 0.5040% (0.48 0.02 0.02) = 0.015% HN VAL 94 - HB2 GLN 16 9.11 +/- 1.02 0.507% * 0.3196% (0.30 0.02 0.02) = 0.002% HN ALA 33 - HB2 GLN 16 11.49 +/- 0.66 0.085% * 1.0331% (0.98 0.02 0.02) = 0.001% HN GLU- 45 - HB2 GLN 16 19.87 +/- 0.86 0.003% * 0.5862% (0.55 0.02 0.02) = 0.000% HN VAL 105 - HB2 GLN 16 29.74 +/- 2.25 0.000% * 0.3532% (0.33 0.02 0.02) = 0.000% Distance limit 5.03 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 = 0.294, support = 4.76, residual support = 75.9: * O HN GLN 16 - HB3 GLN 16 3.81 +/- 0.36 95.434% * 96.1069% (0.29 4.77 75.97) = 99.964% kept HN ALA 11 - HB3 GLN 16 7.23 +/- 1.02 3.649% * 0.7397% (0.54 0.02 0.02) = 0.029% HN VAL 94 - HB3 GLN 16 9.20 +/- 1.33 0.709% * 0.4904% (0.36 0.02 0.02) = 0.004% HN ALA 33 - HB3 GLN 16 10.95 +/- 0.54 0.200% * 1.2807% (0.93 0.02 0.02) = 0.003% HN GLU- 45 - HB3 GLN 16 19.02 +/- 0.90 0.007% * 0.8452% (0.62 0.02 0.02) = 0.000% HN VAL 105 - HB3 GLN 16 29.09 +/- 2.49 0.001% * 0.5371% (0.39 0.02 0.02) = 0.000% Distance limit 5.32 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) Peak 4053 (8.74, 3.44, 66.51 ppm): 10 chemical-shift based assignments, quality = 0.428, support = 4.58, residual support = 50.5: O HN VAL 62 - HA VAL 62 2.75 +/- 0.04 51.264% * 96.7197% (0.43 4.58 50.49) = 99.952% kept * O HN VAL 40 - HA VAL 40 2.78 +/- 0.02 48.668% * 0.0483% (0.05 0.02 60.72) = 0.047% HN ILE 101 - HA VAL 62 10.68 +/- 0.39 0.016% * 0.9400% (0.95 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 40 9.83 +/- 0.28 0.025% * 0.0992% (0.10 0.02 0.02) = 0.000% HN VAL 62 - HA VAL 40 11.44 +/- 0.43 0.010% * 0.1600% (0.16 0.02 0.02) = 0.000% HN VAL 40 - HA VAL 62 11.04 +/- 0.45 0.013% * 0.1275% (0.13 0.02 0.02) = 0.000% HN GLU- 56 - HA VAL 62 16.09 +/- 0.86 0.001% * 0.9338% (0.95 0.02 0.02) = 0.000% HN ILE 101 - HA VAL 40 14.94 +/- 0.30 0.002% * 0.3560% (0.36 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 62 17.08 +/- 0.43 0.001% * 0.2619% (0.27 0.02 0.02) = 0.000% HN GLU- 56 - HA VAL 40 20.49 +/- 0.92 0.000% * 0.3536% (0.36 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.01 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 = 5.79, residual support = 50.6: * T QD1 LEU 74 - QG2 VAL 40 2.90 +/- 0.28 100.000% *100.0000% (0.47 5.79 50.58) = 100.000% kept Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 4056 (0.90, 5.36, 60.06 ppm): 10 chemical-shift based assignments, quality = 0.898, support = 2.91, residual support = 13.3: * QG2 VAL 40 - HA THR 79 2.37 +/- 0.44 87.772% * 95.9548% (0.90 2.92 13.26) = 99.939% kept QG1 VAL 80 - HA THR 79 4.15 +/- 0.91 7.510% * 0.5075% (0.69 0.02 24.66) = 0.045% QG2 VAL 80 - HA THR 79 4.09 +/- 0.28 4.673% * 0.2730% (0.37 0.02 24.66) = 0.015% QD1 LEU 67 - HA THR 79 9.01 +/- 0.55 0.033% * 0.6582% (0.90 0.02 0.02) = 0.000% QG1 VAL 47 - HA THR 79 12.26 +/- 0.46 0.005% * 0.6640% (0.91 0.02 0.02) = 0.000% QG2 VAL 87 - HA THR 79 14.56 +/- 0.38 0.002% * 0.6582% (0.90 0.02 0.02) = 0.000% HG12 ILE 68 - HA THR 79 12.61 +/- 0.66 0.004% * 0.1656% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA THR 79 49.36 +/-10.35 0.000% * 0.6408% (0.88 0.02 0.02) = 0.000% QG2 VAL 125 - HA THR 79 52.33 +/-14.00 0.000% * 0.2730% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA THR 79 37.70 +/- 3.95 0.000% * 0.2050% (0.28 0.02 0.02) = 0.000% Distance limit 5.32 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 = 6.08, residual support = 152.4: * O HA ILE 101 - HB ILE 101 2.92 +/- 0.03 99.723% * 97.0021% (0.16 6.08 152.44) = 99.999% kept HA ALA 33 - HB3 PRO 31 8.17 +/- 0.03 0.208% * 0.5360% (0.27 0.02 0.02) = 0.001% HA HIS+ 98 - HB ILE 101 10.31 +/- 0.27 0.052% * 0.3551% (0.18 0.02 0.02) = 0.000% HA HIS+ 98 - HB3 PRO 31 17.25 +/- 0.31 0.002% * 0.7366% (0.37 0.02 0.02) = 0.000% HA MET 97 - HB ILE 101 13.55 +/- 0.29 0.010% * 0.1463% (0.07 0.02 0.02) = 0.000% HA MET 97 - HB3 PRO 31 16.80 +/- 0.22 0.003% * 0.3035% (0.15 0.02 0.02) = 0.000% HA ILE 101 - HB3 PRO 31 23.33 +/- 0.28 0.000% * 0.6620% (0.34 0.02 0.02) = 0.000% HA ALA 33 - HB ILE 101 21.32 +/- 0.46 0.001% * 0.2584% (0.13 0.02 0.02) = 0.000% Distance limit 5.03 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 = 2.89, residual support = 30.4: HA GLN 102 - QG2 ILE 101 3.55 +/- 0.11 88.742% * 94.1572% (0.66 2.89 30.40) = 99.922% kept * HA ILE 100 - QG2 ILE 101 5.16 +/- 0.10 9.532% * 0.6517% (0.66 0.02 23.34) = 0.074% HA ILE 100 - QG2 ILE 68 7.75 +/- 0.48 0.892% * 0.2375% (0.24 0.02 0.02) = 0.003% HA LYS+ 55 - QG2 ILE 101 8.86 +/- 0.98 0.496% * 0.1256% (0.13 0.02 0.02) = 0.001% HA GLN 102 - QG2 ILE 68 10.69 +/- 0.60 0.132% * 0.2375% (0.24 0.02 0.02) = 0.000% HA SER 77 - QG2 ILE 68 11.51 +/- 0.36 0.079% * 0.2037% (0.21 0.02 0.02) = 0.000% HA GLU- 50 - QG2 ILE 101 12.28 +/- 0.48 0.054% * 0.2263% (0.23 0.02 0.02) = 0.000% HB THR 79 - QG2 ILE 68 13.11 +/- 0.56 0.036% * 0.1012% (0.10 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 ILE 101 19.85 +/- 0.32 0.003% * 0.8138% (0.82 0.02 0.02) = 0.000% HA SER 77 - QG2 ILE 101 18.87 +/- 0.37 0.004% * 0.5590% (0.56 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 ILE 68 18.74 +/- 0.33 0.004% * 0.2965% (0.30 0.02 0.02) = 0.000% HA MET 126 - QG2 ILE 68 52.42 +/-15.44 0.003% * 0.2805% (0.28 0.02 0.02) = 0.000% HB THR 79 - QG2 ILE 101 19.95 +/- 0.37 0.003% * 0.2776% (0.28 0.02 0.02) = 0.000% HA GLU- 50 - QG2 ILE 68 16.62 +/- 0.46 0.009% * 0.0824% (0.08 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 ILE 68 16.65 +/- 0.88 0.009% * 0.0458% (0.05 0.02 0.02) = 0.000% HA CYS 123 - QG2 ILE 101 38.04 +/- 9.47 0.001% * 0.5590% (0.56 0.02 0.02) = 0.000% HA MET 126 - QG2 ILE 101 44.71 +/-10.81 0.000% * 0.7698% (0.78 0.02 0.02) = 0.000% HA CYS 123 - QG2 ILE 68 46.26 +/-13.39 0.001% * 0.2037% (0.21 0.02 0.02) = 0.000% HA MET 118 - QG2 ILE 101 30.22 +/- 6.21 0.001% * 0.1256% (0.13 0.02 0.02) = 0.000% HA MET 118 - QG2 ILE 68 39.04 +/- 9.61 0.001% * 0.0458% (0.05 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 4060 (6.74, 1.01, 23.11 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 0.75, residual support = 1.5: * HZ3 TRP 51 - QG1 VAL 99 2.71 +/- 0.55 99.938% * 97.1672% (0.88 0.75 1.50) = 99.998% kept QE TYR 83 - QG1 VAL 99 9.81 +/- 0.92 0.062% * 2.8328% (0.96 0.02 0.02) = 0.002% Distance limit 5.18 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 = 0.636, support = 0.75, residual support = 1.5: HH2 TRP 51 - QG1 VAL 99 2.24 +/- 0.31 99.938% * 96.0746% (0.64 0.75 1.50) = 99.997% kept HN TRP 51 - QG1 VAL 99 8.07 +/- 0.42 0.062% * 3.9254% (0.97 0.02 1.50) = 0.003% Distance limit 5.50 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 = 0.803, support = 0.0197, residual support = 0.0197: * T QD1 ILE 29 - QD2 LEU 23 3.68 +/- 0.34 96.989% * 7.8018% (0.81 0.02 0.02) = 98.647% kept QD2 LEU 17 - QD2 LEU 23 7.80 +/- 0.40 1.097% * 3.3756% (0.35 0.02 0.02) = 0.483% QG2 ILE 100 - QD2 LEU 23 7.69 +/- 0.47 1.443% * 2.0024% (0.21 0.02 0.24) = 0.377% HG2 LYS+ 117 - QG1 VAL 122 11.11 +/- 1.46 0.252% * 9.4271% (0.98 0.02 0.02) = 0.310% QG2 VAL 13 - QD2 LEU 23 13.23 +/- 1.42 0.067% * 8.5081% (0.89 0.02 0.02) = 0.074% QG1 VAL 94 - QD2 LEU 23 12.19 +/- 0.47 0.080% * 5.4552% (0.57 0.02 0.02) = 0.057% T QG1 VAL 13 - QD2 LEU 23 14.36 +/- 1.40 0.039% * 7.8018% (0.81 0.02 0.02) = 0.040% QD2 LEU 90 - QD2 LEU 23 17.23 +/- 1.33 0.011% * 2.5007% (0.26 0.02 0.02) = 0.004% QD1 LEU 90 - QD2 LEU 23 17.88 +/- 1.41 0.010% * 2.2427% (0.23 0.02 0.02) = 0.003% QG2 ILE 100 - QG1 VAL 122 33.27 +/- 9.96 0.008% * 2.1175% (0.22 0.02 0.02) = 0.002% HG2 LYS+ 117 - QD2 LEU 23 31.27 +/- 7.04 0.001% * 8.9146% (0.93 0.02 0.02) = 0.001% T QD1 ILE 29 - QG1 VAL 122 33.82 +/- 8.00 0.001% * 8.2503% (0.86 0.02 0.02) = 0.001% T QG1 VAL 13 - QG1 VAL 122 41.43 +/-10.35 0.000% * 8.2503% (0.86 0.02 0.02) = 0.000% QG2 VAL 13 - QG1 VAL 122 40.61 +/- 9.89 0.000% * 8.9972% (0.94 0.02 0.02) = 0.000% QG1 VAL 94 - QG1 VAL 122 41.64 +/- 9.98 0.000% * 5.7689% (0.60 0.02 0.02) = 0.000% QD2 LEU 17 - QG1 VAL 122 37.36 +/- 8.76 0.000% * 3.5697% (0.37 0.02 0.02) = 0.000% QD2 LEU 90 - QG1 VAL 122 44.93 +/- 9.27 0.000% * 2.6445% (0.28 0.02 0.02) = 0.000% QD1 LEU 90 - QG1 VAL 122 45.57 +/- 9.65 0.000% * 2.3716% (0.25 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 2 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. 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 = 3.72, residual support = 40.2: * O HN ASP- 28 - HA ASP- 28 2.89 +/- 0.01 99.761% * 98.0161% (0.62 3.72 40.21) = 99.999% kept HN VAL 99 - HA ASP- 28 7.94 +/- 0.20 0.234% * 0.5274% (0.62 0.02 0.02) = 0.001% HN ALA 91 - HA ASP- 28 17.12 +/- 0.89 0.002% * 0.7661% (0.90 0.02 0.02) = 0.000% HN ASN 89 - HA ASP- 28 18.63 +/- 1.83 0.002% * 0.2370% (0.28 0.02 0.02) = 0.000% HN ASN 76 - HA ASP- 28 19.51 +/- 0.36 0.001% * 0.2619% (0.31 0.02 0.02) = 0.000% HN GLY 114 - HA ASP- 28 36.30 +/- 5.94 0.000% * 0.1915% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.137, support = 2.77, residual support = 28.1: HN ALA 91 - HG LEU 90 3.93 +/- 0.51 90.800% * 72.1468% (0.14 2.78 28.19) = 99.683% kept HN GLU- 50 - HG2 PRO 59 6.49 +/- 0.70 6.616% * 2.8258% (0.75 0.02 0.02) = 0.284% HN VAL 99 - HG2 PRO 59 9.74 +/- 0.66 0.553% * 2.2829% (0.60 0.02 0.02) = 0.019% HN GLU- 50 - HG3 PRO 52 8.59 +/- 0.16 1.001% * 0.3963% (0.10 0.02 0.02) = 0.006% HN VAL 99 - HG3 PRO 52 9.02 +/- 0.61 0.779% * 0.3202% (0.08 0.02 0.02) = 0.004% HN ALA 103 - HG2 PRO 59 11.37 +/- 0.82 0.197% * 0.7857% (0.21 0.02 0.02) = 0.002% HN ASN 76 - HG2 PRO 59 16.99 +/- 0.47 0.017% * 3.3382% (0.88 0.02 0.02) = 0.001% HN GLU- 109 - HG2 PRO 59 20.26 +/- 2.85 0.008% * 0.9812% (0.26 0.02 0.02) = 0.000% HN VAL 99 - HG LEU 90 23.46 +/- 1.51 0.003% * 1.9170% (0.51 0.02 0.02) = 0.000% HN GLU- 50 - HG LEU 90 25.06 +/- 2.01 0.002% * 2.3729% (0.63 0.02 0.02) = 0.000% HN GLY 114 - HG2 PRO 59 28.70 +/- 4.22 0.001% * 3.4977% (0.92 0.02 0.02) = 0.000% HN ASN 76 - HG LEU 90 27.36 +/- 1.34 0.001% * 2.8032% (0.74 0.02 0.02) = 0.000% HN ASN 76 - HG3 PRO 52 20.96 +/- 0.61 0.005% * 0.4682% (0.12 0.02 0.02) = 0.000% HN ALA 103 - HG3 PRO 52 18.55 +/- 0.64 0.010% * 0.1102% (0.03 0.02 0.02) = 0.000% HN ALA 91 - HG2 PRO 59 27.55 +/- 1.07 0.001% * 0.6180% (0.16 0.02 0.02) = 0.000% HN ALA 91 - HG3 PRO 52 21.20 +/- 1.06 0.005% * 0.0867% (0.02 0.02 0.02) = 0.000% HN GLY 114 - HG3 PRO 52 32.71 +/- 5.68 0.001% * 0.4906% (0.13 0.02 0.02) = 0.000% HN GLU- 109 - HG3 PRO 52 26.23 +/- 3.59 0.002% * 0.1376% (0.04 0.02 0.02) = 0.000% HN ALA 103 - HG LEU 90 36.76 +/- 1.53 0.000% * 0.6598% (0.17 0.02 0.02) = 0.000% HN GLY 114 - HG LEU 90 51.18 +/- 6.38 0.000% * 2.9372% (0.78 0.02 0.02) = 0.000% HN GLU- 109 - HG LEU 90 46.27 +/- 3.39 0.000% * 0.8239% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4068 (7.89, 1.56, 42.51 ppm): 8 chemical-shift based assignments, quality = 0.78, support = 3.78, residual support = 28.2: * O HN LEU 90 - HB3 LEU 90 3.33 +/- 0.17 92.026% * 98.6309% (0.78 3.78 28.23) = 99.982% kept HD22 ASN 89 - HB3 LEU 90 5.86 +/- 1.68 7.735% * 0.2131% (0.32 0.02 9.44) = 0.018% HN LYS+ 44 - HB ILE 19 10.00 +/- 0.40 0.138% * 0.1604% (0.24 0.02 0.02) = 0.000% HN THR 38 - HB ILE 19 11.02 +/- 0.29 0.073% * 0.0414% (0.06 0.02 0.02) = 0.000% HN LEU 90 - HB ILE 19 15.14 +/- 1.14 0.011% * 0.1388% (0.21 0.02 0.02) = 0.000% HD22 ASN 89 - HB ILE 19 15.78 +/- 2.53 0.014% * 0.0567% (0.08 0.02 0.02) = 0.000% HN LYS+ 44 - HB3 LEU 90 25.61 +/- 0.96 0.000% * 0.6029% (0.90 0.02 0.02) = 0.000% HN THR 38 - HB3 LEU 90 20.96 +/- 1.06 0.002% * 0.1558% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.027, support = 2.34, residual support = 8.08: HN THR 38 - QB ALA 37 2.81 +/- 0.11 99.966% * 72.6955% (0.03 2.34 8.08) = 99.999% kept HN LYS+ 55 - QB ALA 11 13.49 +/- 3.02 0.022% * 1.1099% (0.05 0.02 0.02) = 0.000% HN THR 38 - QB ALA 93 14.14 +/- 0.71 0.007% * 2.0718% (0.09 0.02 0.02) = 0.000% HN LYS+ 63 - QB ALA 37 17.26 +/- 0.43 0.002% * 3.4955% (0.15 0.02 0.02) = 0.000% HN LYS+ 63 - QB ALA 93 24.11 +/- 0.51 0.000% * 11.6472% (0.51 0.02 0.02) = 0.000% HN LYS+ 55 - QB ALA 93 21.81 +/- 0.80 0.000% * 2.9894% (0.13 0.02 0.02) = 0.000% HN LYS+ 63 - QB ALA 11 24.02 +/- 1.38 0.000% * 4.3244% (0.19 0.02 0.02) = 0.000% HN THR 38 - QB ALA 11 18.32 +/- 1.59 0.002% * 0.7692% (0.03 0.02 0.02) = 0.000% HN LYS+ 55 - QB ALA 37 22.02 +/- 0.39 0.000% * 0.8971% (0.04 0.02 0.02) = 0.000% Reference assignment not found: HN ALA 93 - QB ALA 93 Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 4071 (8.22, 1.38, 19.93 ppm): Eliminated by volume filter. No tentative assignment possible. 30 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: O HN ALA 11 - QB ALA 11 2.63 +/- 0.35 56.803% * 12.9054% (0.16 2.14 6.96) = 44.209% * HN VAL 94 - QB ALA 93 3.49 +/- 0.02 8.954% * 75.2448% (0.52 3.76 15.51) = 40.631% HN GLU- 12 - QB ALA 11 3.09 +/- 0.78 33.949% * 7.4031% (0.11 1.70 4.25) = 15.157% HN VAL 94 - QB ALA 11 12.26 +/- 2.60 0.128% * 0.1487% (0.19 0.02 0.02) = 0.001% HN LYS+ 81 - QB ALA 37 7.14 +/- 0.16 0.121% * 0.0867% (0.11 0.02 0.02) = 0.001% HN ALA 11 - QB ALA 93 13.85 +/- 2.55 0.012% * 0.3243% (0.42 0.02 0.02) = 0.000% HN LYS+ 81 - QB ALA 93 11.17 +/- 0.67 0.008% * 0.2889% (0.38 0.02 0.02) = 0.000% HN GLU- 12 - QB ALA 93 13.97 +/- 2.07 0.006% * 0.2349% (0.31 0.02 0.02) = 0.000% HN GLU- 45 - QB ALA 37 11.08 +/- 0.16 0.009% * 0.0867% (0.11 0.02 0.02) = 0.000% HN SER 49 - QB ALA 37 14.03 +/- 0.31 0.002% * 0.1202% (0.16 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 93 17.17 +/- 0.31 0.001% * 0.2889% (0.38 0.02 0.02) = 0.000% HN SER 49 - QB ALA 11 16.87 +/- 1.51 0.001% * 0.1487% (0.19 0.02 0.02) = 0.000% HN GLU- 45 - QB ALA 93 18.68 +/- 0.46 0.000% * 0.2889% (0.38 0.02 0.02) = 0.000% HN GLY 58 - QB ALA 11 18.44 +/- 2.73 0.001% * 0.1267% (0.17 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 37 15.73 +/- 0.28 0.001% * 0.0867% (0.11 0.02 0.02) = 0.000% HN SER 49 - QB ALA 93 20.62 +/- 0.42 0.000% * 0.4005% (0.52 0.02 0.02) = 0.000% HN VAL 94 - QB ALA 37 17.07 +/- 0.53 0.001% * 0.1202% (0.16 0.02 0.02) = 0.000% HN LYS+ 81 - QB ALA 11 18.50 +/- 1.70 0.001% * 0.1073% (0.14 0.02 0.02) = 0.000% HN GLU- 45 - QB ALA 11 19.10 +/- 1.00 0.000% * 0.1073% (0.14 0.02 0.02) = 0.000% HN ALA 11 - QB ALA 37 19.54 +/- 1.66 0.000% * 0.0973% (0.13 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 11 19.98 +/- 1.30 0.000% * 0.1073% (0.14 0.02 0.02) = 0.000% HN GLY 58 - QB ALA 93 23.98 +/- 0.86 0.000% * 0.3413% (0.45 0.02 0.02) = 0.000% HN GLY 58 - QB ALA 37 21.23 +/- 1.08 0.000% * 0.1024% (0.13 0.02 0.02) = 0.000% HN GLU- 12 - QB ALA 37 20.93 +/- 1.00 0.000% * 0.0705% (0.09 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 93 29.43 +/- 0.79 0.000% * 0.3874% (0.51 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 11 26.98 +/- 2.49 0.000% * 0.1438% (0.19 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 37 26.49 +/- 1.08 0.000% * 0.1162% (0.15 0.02 0.02) = 0.000% HN THR 106 - QB ALA 93 31.43 +/- 1.59 0.000% * 0.0689% (0.09 0.02 0.02) = 0.000% HN THR 106 - QB ALA 11 29.07 +/- 2.26 0.000% * 0.0256% (0.03 0.02 0.02) = 0.000% HN THR 106 - QB ALA 37 27.55 +/- 1.38 0.000% * 0.0207% (0.03 0.02 0.02) = 0.000% Reference assignment eliminated. Peak unassigned. 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) QB ALA 37 - QB ALA 37 (0.07) Peak 4073 (8.22, 4.31, 52.81 ppm): 10 chemical-shift based assignments, quality = 0.803, support = 3.64, residual support = 15.5: * O HN VAL 94 - HA ALA 93 2.20 +/- 0.00 99.992% * 96.5275% (0.80 3.64 15.51) = 100.000% kept HN ALA 11 - HA ALA 93 15.41 +/- 2.88 0.004% * 0.4291% (0.65 0.02 0.02) = 0.000% HN GLU- 12 - HA ALA 93 15.41 +/- 2.57 0.003% * 0.3109% (0.47 0.02 0.02) = 0.000% HN LYS+ 81 - HA ALA 93 14.77 +/- 0.69 0.001% * 0.3823% (0.58 0.02 0.02) = 0.000% HN LEU 67 - HA ALA 93 20.29 +/- 0.39 0.000% * 0.3823% (0.58 0.02 0.02) = 0.000% HN GLU- 45 - HA ALA 93 22.61 +/- 0.44 0.000% * 0.3823% (0.58 0.02 0.02) = 0.000% HN SER 49 - HA ALA 93 24.52 +/- 0.34 0.000% * 0.5300% (0.80 0.02 0.02) = 0.000% HN GLY 58 - HA ALA 93 27.84 +/- 1.03 0.000% * 0.4516% (0.68 0.02 0.02) = 0.000% HN VAL 105 - HA ALA 93 34.44 +/- 1.01 0.000% * 0.5126% (0.78 0.02 0.02) = 0.000% HN THR 106 - HA ALA 93 36.94 +/- 1.98 0.000% * 0.0912% (0.14 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.773, support = 3.98, residual support = 104.5: * O HG2 ARG+ 84 - HD3 ARG+ 84 2.61 +/- 0.27 83.872% * 96.9369% (0.77 3.98 104.63) = 99.903% kept O HB2 ARG+ 84 - HD3 ARG+ 84 3.63 +/- 0.33 15.720% * 0.4905% (0.78 0.02 104.63) = 0.095% T HB3 GLU- 18 - HD3 ARG+ 84 7.11 +/- 0.74 0.389% * 0.4818% (0.77 0.02 0.50) = 0.002% HB2 LEU 17 - HD3 ARG+ 84 11.38 +/- 0.84 0.016% * 0.1367% (0.22 0.02 0.36) = 0.000% HG2 PRO 31 - HD3 ARG+ 84 16.52 +/- 0.72 0.002% * 0.4106% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 ARG+ 84 22.88 +/- 0.86 0.000% * 0.4264% (0.68 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD3 ARG+ 84 24.18 +/- 1.68 0.000% * 0.4744% (0.75 0.02 0.02) = 0.000% HD3 PRO 59 - HD3 ARG+ 84 21.94 +/- 1.11 0.000% * 0.2021% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD3 ARG+ 84 23.88 +/- 0.90 0.000% * 0.2204% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD3 ARG+ 84 38.18 +/- 2.68 0.000% * 0.2204% (0.35 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.781, support = 4.15, residual support = 104.6: * O T HG3 ARG+ 84 - HD3 ARG+ 84 2.75 +/- 0.28 90.693% * 97.5785% (0.78 4.15 104.63) = 99.972% kept HB3 LYS+ 81 - HD3 ARG+ 84 4.22 +/- 0.33 8.343% * 0.2854% (0.47 0.02 21.45) = 0.027% HG13 ILE 19 - HD3 ARG+ 84 6.81 +/- 1.08 0.934% * 0.0824% (0.14 0.02 0.02) = 0.001% HB3 MET 97 - HD3 ARG+ 84 11.20 +/- 0.88 0.027% * 0.3930% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 66 - HD3 ARG+ 84 19.67 +/- 0.72 0.001% * 0.4451% (0.74 0.02 0.02) = 0.000% HG2 ARG+ 22 - HD3 ARG+ 84 19.03 +/- 1.69 0.001% * 0.3044% (0.51 0.02 0.02) = 0.000% HB ILE 100 - HD3 ARG+ 84 21.09 +/- 1.07 0.001% * 0.4343% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 55 - HD3 ARG+ 84 25.18 +/- 1.21 0.000% * 0.1173% (0.19 0.02 0.02) = 0.000% HB3 MET 126 - HD3 ARG+ 84 68.11 +/-16.95 0.000% * 0.3596% (0.60 0.02 0.02) = 0.000% Distance limit 4.48 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) HA ASN 76 - HA ASN 76 (0.10) HA GLU- 107 - HA GLU- 107 (0.05) Peak 4078 (7.33, 4.28, 56.51 ppm): 36 chemical-shift based assignments, quality = 0.334, support = 5.87, residual support = 104.6: * O HN ARG+ 84 - HA ARG+ 84 2.72 +/- 0.01 98.262% * 92.3477% (0.33 5.87 104.63) = 99.993% kept QD PHE 34 - HA ARG+ 84 5.70 +/- 0.42 1.286% * 0.3617% (0.38 0.02 0.02) = 0.005% QE PHE 34 - HA ARG+ 84 7.32 +/- 0.48 0.290% * 0.4244% (0.45 0.02 0.02) = 0.001% HZ PHE 34 - HA ARG+ 84 9.59 +/- 0.71 0.061% * 0.4244% (0.45 0.02 0.02) = 0.000% HN VAL 47 - HA ARG+ 84 13.86 +/- 0.66 0.006% * 0.3309% (0.35 0.02 0.02) = 0.000% QE PHE 34 - HA GLU- 10 10.51 +/- 0.81 0.034% * 0.0381% (0.04 0.02 0.02) = 0.000% QD PHE 34 - HA ASN 76 15.82 +/- 0.52 0.003% * 0.3278% (0.35 0.02 0.02) = 0.000% HN ARG+ 84 - HA ASN 76 15.56 +/- 0.20 0.003% * 0.2850% (0.30 0.02 0.02) = 0.000% QE PHE 34 - HA ASN 76 16.55 +/- 0.53 0.002% * 0.3847% (0.41 0.02 0.02) = 0.000% QD PHE 34 - HA GLU- 10 11.74 +/- 1.33 0.021% * 0.0325% (0.03 0.02 0.02) = 0.000% HN VAL 47 - HA ASN 76 16.21 +/- 0.32 0.002% * 0.2999% (0.32 0.02 0.02) = 0.000% HZ PHE 34 - HA GLU- 10 11.96 +/- 0.70 0.015% * 0.0381% (0.04 0.02 0.02) = 0.000% HZ2 TRP 51 - HA ARG+ 84 19.33 +/- 0.57 0.001% * 0.4244% (0.45 0.02 0.02) = 0.000% HZ PHE 34 - HA ASN 76 19.07 +/- 0.47 0.001% * 0.3847% (0.41 0.02 0.02) = 0.000% HZ2 TRP 51 - HA ASN 76 20.63 +/- 0.54 0.001% * 0.3847% (0.41 0.02 0.02) = 0.000% HZ2 TRP 51 - HA GLU- 107 19.28 +/- 2.43 0.001% * 0.1579% (0.17 0.02 0.02) = 0.000% HZ2 TRP 51 - HA GLU- 10 16.68 +/- 2.77 0.003% * 0.0381% (0.04 0.02 0.02) = 0.000% HN ARG+ 84 - HA GLU- 10 16.03 +/- 2.23 0.004% * 0.0282% (0.03 0.02 0.02) = 0.000% HN VAL 47 - HA GLU- 10 16.35 +/- 0.94 0.002% * 0.0297% (0.03 0.02 0.02) = 0.000% HZ2 TRP 51 - HA LYS+ 108 20.24 +/- 2.91 0.001% * 0.0367% (0.04 0.02 0.02) = 0.000% HN VAL 47 - HA GLU- 107 23.75 +/- 2.56 0.000% * 0.1231% (0.13 0.02 0.02) = 0.000% QE PHE 34 - HA GLU- 107 26.57 +/- 2.45 0.000% * 0.1579% (0.17 0.02 0.02) = 0.000% HZ2 TRP 51 - HA ASN 119 39.98 +/- 9.05 0.000% * 0.4410% (0.47 0.02 0.02) = 0.000% QD PHE 34 - HA GLU- 107 28.07 +/- 2.30 0.000% * 0.1346% (0.14 0.02 0.02) = 0.000% HZ PHE 34 - HA GLU- 107 29.09 +/- 2.83 0.000% * 0.1579% (0.17 0.02 0.02) = 0.000% QE PHE 34 - HA ASN 119 42.14 +/- 8.40 0.000% * 0.4410% (0.47 0.02 0.02) = 0.000% HN VAL 47 - HA LYS+ 108 24.90 +/- 3.03 0.000% * 0.0286% (0.03 0.02 0.02) = 0.000% QD PHE 34 - HA ASN 119 43.66 +/- 8.68 0.000% * 0.3758% (0.40 0.02 0.02) = 0.000% HN VAL 47 - HA ASN 119 43.26 +/- 8.84 0.000% * 0.3438% (0.37 0.02 0.02) = 0.000% QE PHE 34 - HA LYS+ 108 27.46 +/- 2.84 0.000% * 0.0367% (0.04 0.02 0.02) = 0.000% HZ PHE 34 - HA ASN 119 46.55 +/- 9.28 0.000% * 0.4410% (0.47 0.02 0.02) = 0.000% HN ARG+ 84 - HA GLU- 107 35.39 +/- 2.55 0.000% * 0.1170% (0.12 0.02 0.02) = 0.000% HZ PHE 34 - HA LYS+ 108 30.03 +/- 3.28 0.000% * 0.0367% (0.04 0.02 0.02) = 0.000% QD PHE 34 - HA LYS+ 108 29.04 +/- 2.65 0.000% * 0.0312% (0.03 0.02 0.02) = 0.000% HN ARG+ 84 - HA ASN 119 53.85 +/-11.27 0.000% * 0.3267% (0.35 0.02 0.02) = 0.000% HN ARG+ 84 - HA LYS+ 108 36.80 +/- 2.60 0.000% * 0.0272% (0.03 0.02 0.02) = 0.000% Distance limit 5.01 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 = 3.87, residual support = 19.0: * HN TYR 83 - HD3 ARG+ 84 4.21 +/- 0.66 99.939% * 99.8552% (0.77 3.87 19.02) = 100.000% kept HD21 ASN 89 - HD3 ARG+ 84 15.29 +/- 1.29 0.061% * 0.1448% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4080 (4.80, 3.16, 43.82 ppm): 4 chemical-shift based assignments, quality = 0.291, support = 0.0115, residual support = 0.286: HA GLU- 18 - HD3 ARG+ 84 9.32 +/- 0.77 55.993% * 24.4600% (0.51 0.02 0.50) = 57.566% kept HB THR 39 - HD3 ARG+ 84 9.78 +/- 0.38 42.480% * 22.9334% (0.47 0.02 0.02) = 40.948% HA LEU 23 - HD3 ARG+ 84 20.16 +/- 0.88 0.540% * 37.0621% (0.77 0.02 0.02) = 0.841% HA ASN 15 - HD3 ARG+ 84 18.32 +/- 0.94 0.988% * 15.5445% (0.32 0.02 0.02) = 0.645% Distance limit 5.50 A violated in 20 structures by 3.82 A, eliminated. Peak unassigned. Peak 4081 (8.25, 1.29, 24.93 ppm): 16 chemical-shift based assignments, quality = 0.419, support = 5.56, residual support = 76.0: * HN LYS+ 81 - HG2 LYS+ 81 2.94 +/- 0.61 99.848% * 95.0773% (0.42 5.56 76.04) = 100.000% kept HN GLU- 12 - HG2 LYS+ 32 11.95 +/- 1.06 0.038% * 0.4253% (0.52 0.02 0.02) = 0.000% HN SER 49 - HG2 LYS+ 32 11.65 +/- 0.26 0.050% * 0.2387% (0.29 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 32 14.12 +/- 0.41 0.016% * 0.3747% (0.46 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 81 15.60 +/- 1.06 0.006% * 0.3417% (0.42 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 32 16.91 +/- 0.34 0.005% * 0.3747% (0.46 0.02 0.02) = 0.000% HN ASN 89 - HG2 LYS+ 32 13.99 +/- 1.68 0.018% * 0.0970% (0.12 0.02 0.02) = 0.000% HN GLY 58 - HG2 LYS+ 32 17.18 +/- 1.00 0.005% * 0.3172% (0.39 0.02 0.02) = 0.000% HN ASN 89 - HG2 LYS+ 81 16.31 +/- 1.08 0.011% * 0.0885% (0.11 0.02 0.02) = 0.000% HN SER 49 - HG2 LYS+ 81 20.14 +/- 0.70 0.002% * 0.2176% (0.27 0.02 0.02) = 0.000% HN GLU- 12 - HG2 LYS+ 81 24.42 +/- 1.63 0.001% * 0.3878% (0.48 0.02 0.02) = 0.000% HN THR 106 - HG2 LYS+ 32 29.23 +/- 1.50 0.000% * 0.4732% (0.58 0.02 0.02) = 0.000% HN GLY 58 - HG2 LYS+ 81 26.66 +/- 1.13 0.000% * 0.2892% (0.35 0.02 0.02) = 0.000% HN THR 106 - HG2 LYS+ 81 33.11 +/- 1.84 0.000% * 0.4315% (0.53 0.02 0.02) = 0.000% HN ASP- 115 - HG2 LYS+ 32 40.57 +/- 6.45 0.000% * 0.4526% (0.55 0.02 0.02) = 0.000% HN ASP- 115 - HG2 LYS+ 81 48.70 +/- 7.33 0.000% * 0.4127% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4082 (1.28, 3.69, 59.61 ppm): 6 chemical-shift based assignments, quality = 0.916, support = 4.52, residual support = 76.0: * O T HG2 LYS+ 81 - HA LYS+ 81 3.51 +/- 0.34 99.840% * 98.3839% (0.92 4.52 76.04) = 99.999% kept HB3 LEU 74 - HA LYS+ 81 11.00 +/- 0.56 0.122% * 0.4403% (0.93 0.02 0.02) = 0.001% T HG2 LYS+ 32 - HA LYS+ 81 13.45 +/- 0.52 0.034% * 0.3984% (0.84 0.02 0.02) = 0.000% HG13 ILE 101 - HA LYS+ 81 22.92 +/- 0.39 0.001% * 0.4202% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 55 - HA LYS+ 81 25.25 +/- 1.57 0.001% * 0.2337% (0.49 0.02 0.02) = 0.000% QB ALA 103 - HA LYS+ 81 22.89 +/- 0.86 0.001% * 0.1235% (0.26 0.02 0.02) = 0.000% Distance limit 4.75 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) Peak 4085 (4.80, 0.91, 20.50 ppm): 4 chemical-shift based assignments, quality = 0.0851, support = 0.0112, residual support = 0.0112: HA LEU 23 - QG2 VAL 125 45.64 +/-12.62 41.624% * 37.0621% (0.15 0.02 0.02) = 55.758% kept HB THR 39 - QG2 VAL 125 50.86 +/-13.52 25.149% * 22.9334% (0.09 0.02 0.02) = 20.846% HA GLU- 18 - QG2 VAL 125 53.31 +/-13.14 14.675% * 24.4600% (0.10 0.02 0.02) = 12.973% HA ASN 15 - QG2 VAL 125 52.40 +/-12.89 18.552% * 15.5445% (0.06 0.02 0.02) = 10.423% Distance limit 5.13 A violated in 20 structures by 40.50 A, eliminated. Peak unassigned. Peak 4086 (4.18, 0.91, 20.50 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB THR 106 - QG2 VAL 125 39.62 +/- 8.74 28.103% * 15.7697% (0.11 0.02 0.02) = 25.374% HA VAL 105 - QG2 VAL 125 39.91 +/-10.01 26.232% * 15.7697% (0.11 0.02 0.02) = 23.684% HB3 SER 49 - QG2 VAL 125 43.47 +/- 9.40 18.502% * 20.0472% (0.14 0.02 0.02) = 21.237% HA VAL 65 - QG2 VAL 125 44.31 +/-11.90 14.241% * 20.0472% (0.14 0.02 0.02) = 16.346% HA VAL 73 - QG2 VAL 125 50.11 +/-14.89 10.154% * 20.9583% (0.15 0.02 0.02) = 12.185% HA VAL 87 - QG2 VAL 125 59.62 +/-13.94 2.768% * 7.4078% (0.05 0.02 0.02) = 1.174% Reference assignment not found: HA VAL 87 - QG2 VAL 87 Peak unassigned. Peak 4087 (2.11, 0.91, 20.50 ppm): 13 chemical-shift based assignments, quality = 0.0388, support = 1.0, residual support = 1.0: O HB VAL 125 - QG2 VAL 125 2.11 +/- 0.01 99.999% * 61.0115% (0.04 1.00 1.00) = 100.000% kept HB2 MET 118 - QG2 VAL 125 16.92 +/- 1.38 0.000% * 1.8366% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 125 29.21 +/- 4.69 0.000% * 4.2464% (0.14 0.02 0.02) = 0.000% HB VAL 105 - QG2 VAL 125 39.11 +/- 9.93 0.000% * 4.2448% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 125 49.06 +/-13.81 0.000% * 4.6064% (0.15 0.02 0.02) = 0.000% T HB2 GLU- 56 - QG2 VAL 125 41.23 +/- 9.71 0.000% * 4.8503% (0.15 0.02 0.02) = 0.000% HB VAL 65 - QG2 VAL 125 44.15 +/-11.36 0.000% * 2.7705% (0.09 0.02 0.02) = 0.000% HB3 LEU 43 - QG2 VAL 125 48.16 +/-12.48 0.000% * 4.6291% (0.15 0.02 0.02) = 0.000% HG2 GLU- 45 - QG2 VAL 125 45.91 +/-11.63 0.000% * 3.3615% (0.11 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 125 49.10 +/-12.66 0.000% * 1.8366% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 VAL 125 32.99 +/- 4.75 0.000% * 0.9684% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 VAL 125 32.88 +/- 4.65 0.000% * 0.7551% (0.02 0.02 0.02) = 0.000% HB VAL 87 - QG2 VAL 125 59.90 +/-13.99 0.000% * 4.8827% (0.16 0.02 0.02) = 0.000% Reference assignment not found: HB VAL 87 - QG2 VAL 87 Distance limit 3.86 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) HA VAL 65 - HA VAL 65 (0.47) HA VAL 73 - HA VAL 73 (0.23) * HA VAL 87 - HA VAL 87 (0.11) Peak 4089 (2.11, 4.16, 62.61 ppm): 78 chemical-shift based assignments, quality = 0.828, support = 0.985, residual support = 1.65: O HB VAL 105 - HA VAL 105 2.56 +/- 0.30 29.082% * 63.6512% (0.84 1.00 1.68) = 98.455% kept * O T HB VAL 87 - HA VAL 87 2.45 +/- 0.08 34.307% * 0.5044% (0.33 0.02 27.60) = 0.920% O HB VAL 65 - HA VAL 65 2.68 +/- 0.29 22.672% * 0.4368% (0.29 0.02 31.20) = 0.527% O HB2 LYS+ 110 - HA LYS+ 110 2.93 +/- 0.11 12.028% * 0.1276% (0.08 0.02 27.08) = 0.082% HD3 LYS+ 110 - HA LYS+ 110 4.26 +/- 0.37 1.652% * 0.0995% (0.07 0.02 27.08) = 0.009% HG2 PRO 112 - HA LYS+ 110 8.15 +/- 1.26 0.126% * 0.5597% (0.37 0.02 0.02) = 0.004% T HB3 GLU- 75 - HA VAL 73 6.98 +/- 0.18 0.064% * 0.3357% (0.22 0.02 0.02) = 0.001% T HG2 GLU- 45 - HB3 SER 49 9.69 +/- 1.02 0.012% * 0.5718% (0.38 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 65 9.73 +/- 0.40 0.009% * 0.7299% (0.48 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 65 10.14 +/- 0.42 0.007% * 0.7263% (0.48 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 65 9.85 +/- 0.69 0.009% * 0.5300% (0.35 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 SER 49 11.45 +/- 0.84 0.004% * 0.7875% (0.52 0.02 0.02) = 0.000% T HB2 GLU- 56 - HB3 SER 49 13.62 +/- 3.00 0.003% * 0.8251% (0.55 0.02 0.02) = 0.000% HB VAL 65 - HB3 SER 49 11.17 +/- 0.49 0.004% * 0.4713% (0.31 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 73 10.74 +/- 0.32 0.005% * 0.3373% (0.22 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 65 12.48 +/- 1.49 0.002% * 0.6693% (0.44 0.02 0.02) = 0.000% HB VAL 65 - HA VAL 105 13.06 +/- 1.17 0.002% * 0.8309% (0.55 0.02 0.02) = 0.000% HB VAL 105 - HA LYS+ 110 14.14 +/- 2.29 0.002% * 0.5595% (0.37 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 65 14.36 +/- 1.04 0.001% * 0.7647% (0.51 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 105 17.50 +/- 3.07 0.000% * 1.4546% (0.96 0.02 0.02) = 0.000% HB VAL 65 - HA VAL 73 11.88 +/- 0.53 0.003% * 0.2019% (0.13 0.02 0.02) = 0.000% HB2 GLU- 56 - HA LYS+ 110 21.62 +/- 5.58 0.001% * 0.6393% (0.42 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 105 19.26 +/- 3.91 0.000% * 1.2735% (0.84 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB3 SER 49 17.15 +/- 0.64 0.000% * 0.7836% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 105 15.72 +/- 2.20 0.001% * 0.2904% (0.19 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 105 18.50 +/- 1.79 0.000% * 1.0081% (0.67 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 73 14.49 +/- 0.45 0.001% * 0.2449% (0.16 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 105 19.84 +/- 1.29 0.000% * 1.3814% (0.91 0.02 0.02) = 0.000% HB VAL 105 - HB3 SER 49 19.78 +/- 4.06 0.000% * 0.7221% (0.48 0.02 0.02) = 0.000% HB2 ASP- 28 - HB3 SER 49 15.78 +/- 0.58 0.000% * 0.3124% (0.21 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 105 21.15 +/- 0.98 0.000% * 1.3883% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 105 16.94 +/- 2.57 0.001% * 0.2264% (0.15 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 65 16.26 +/- 0.36 0.000% * 0.2896% (0.19 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 87 20.29 +/- 0.79 0.000% * 0.4782% (0.32 0.02 0.02) = 0.000% T HB2 MET 118 - HA VAL 105 32.97 +/- 7.40 0.000% * 0.5508% (0.36 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 73 20.79 +/- 1.60 0.000% * 0.3093% (0.20 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 73 17.75 +/- 0.44 0.000% * 0.1338% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 SER 49 28.22 +/- 5.84 0.000% * 0.7224% (0.48 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 65 27.03 +/- 4.52 0.000% * 0.6695% (0.44 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 87 20.20 +/- 1.18 0.000% * 0.1897% (0.13 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 73 23.07 +/- 1.91 0.000% * 0.3534% (0.23 0.02 0.02) = 0.000% HB VAL 65 - HA LYS+ 110 23.92 +/- 2.68 0.000% * 0.3652% (0.24 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 87 24.43 +/- 0.34 0.000% * 0.4759% (0.31 0.02 0.02) = 0.000% T HB2 MET 118 - HA LYS+ 110 23.09 +/- 2.29 0.000% * 0.2421% (0.16 0.02 0.02) = 0.000% T HB VAL 87 - HB3 SER 49 27.46 +/- 1.17 0.000% * 0.8306% (0.55 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 105 26.33 +/- 1.24 0.000% * 0.5508% (0.36 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 87 25.68 +/- 1.47 0.000% * 0.3473% (0.23 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 73 25.54 +/- 0.56 0.000% * 0.3558% (0.24 0.02 0.02) = 0.000% HG2 GLU- 45 - HA LYS+ 110 28.00 +/- 3.71 0.000% * 0.4431% (0.29 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 73 35.20 +/- 6.90 0.000% * 0.3094% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB3 SER 49 26.67 +/- 5.85 0.000% * 0.1647% (0.11 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 65 29.87 +/- 0.69 0.000% * 0.7699% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 65 24.32 +/- 2.92 0.000% * 0.1527% (0.10 0.02 0.02) = 0.000% T HB2 MET 118 - HA VAL 73 46.56 +/-11.96 0.000% * 0.1338% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB3 SER 49 27.80 +/- 6.28 0.000% * 0.1284% (0.08 0.02 0.02) = 0.000% HB3 LEU 43 - HA LYS+ 110 30.98 +/- 3.03 0.000% * 0.6102% (0.40 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 110 31.58 +/- 2.82 0.000% * 0.6072% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 65 25.39 +/- 3.56 0.000% * 0.1191% (0.08 0.02 0.02) = 0.000% HB VAL 65 - HA VAL 87 28.71 +/- 1.05 0.000% * 0.2862% (0.19 0.02 0.02) = 0.000% T HB2 MET 118 - HA VAL 65 39.01 +/- 8.69 0.000% * 0.2896% (0.19 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 105 47.99 +/-12.05 0.000% * 0.3659% (0.24 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 87 34.16 +/- 1.68 0.000% * 0.5011% (0.33 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 105 41.28 +/- 1.11 0.000% * 1.4643% (0.97 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 73 60.32 +/-17.94 0.000% * 0.0889% (0.06 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 65 53.34 +/-14.37 0.000% * 0.1924% (0.13 0.02 0.02) = 0.000% HB2 ASP- 28 - HA LYS+ 110 33.50 +/- 3.90 0.000% * 0.2421% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 73 32.64 +/- 4.66 0.000% * 0.0706% (0.05 0.02 0.02) = 0.000% T HB2 MET 118 - HB3 SER 49 38.49 +/- 6.95 0.000% * 0.3124% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 73 33.59 +/- 5.05 0.000% * 0.0550% (0.04 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 87 40.80 +/- 2.09 0.000% * 0.4385% (0.29 0.02 0.02) = 0.000% HB VAL 125 - HA LYS+ 110 39.66 +/- 6.01 0.000% * 0.1608% (0.11 0.02 0.02) = 0.000% T HB VAL 87 - HA LYS+ 110 49.38 +/- 3.79 0.000% * 0.6436% (0.43 0.02 0.02) = 0.000% HB VAL 125 - HB3 SER 49 52.35 +/-11.37 0.000% * 0.2076% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 87 50.91 +/- 5.61 0.000% * 0.4387% (0.29 0.02 0.02) = 0.000% T HB2 MET 118 - HA VAL 87 59.35 +/-10.71 0.000% * 0.1897% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 87 49.40 +/- 4.89 0.000% * 0.1000% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 87 50.32 +/- 5.52 0.000% * 0.0780% (0.05 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 87 71.82 +/-16.85 0.000% * 0.1261% (0.08 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.31 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) Peak 4091 (0.93, 4.16, 62.61 ppm): Eliminated by volume filter. No tentative assignment possible. 84 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: O QG1 VAL 105 - HA VAL 105 2.58 +/- 0.26 19.506% * 29.6413% (0.81 1.49 1.68) = 37.826% O HG3 LYS+ 110 - HA LYS+ 110 2.66 +/- 0.28 17.375% * 19.9966% (0.42 1.93 27.08) = 22.730% HG12 ILE 68 - HA VAL 73 2.82 +/- 0.13 11.069% * 31.3026% (0.24 5.43 22.80) = 22.669% O QG2 VAL 73 - HA VAL 73 2.49 +/- 0.47 31.795% * 7.8652% (0.09 3.63 40.55) = 16.360% O QG2 VAL 105 - HA VAL 105 2.85 +/- 0.40 14.345% * 0.4259% (0.87 0.02 1.68) = 0.400% * O QG2 VAL 87 - HA VAL 87 3.20 +/- 0.01 4.819% * 0.0324% (0.07 0.02 27.60) = 0.010% QG1 VAL 47 - HA VAL 65 4.73 +/- 0.76 0.639% * 0.0623% (0.13 0.02 2.04) = 0.003% QD1 LEU 67 - HA VAL 65 6.09 +/- 0.31 0.108% * 0.0771% (0.16 0.02 0.40) = 0.001% QG2 VAL 62 - HA VAL 65 7.23 +/- 0.33 0.038% * 0.1215% (0.25 0.02 0.49) = 0.000% QD1 LEU 67 - HA VAL 73 6.30 +/- 0.49 0.098% * 0.0356% (0.07 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 65 8.88 +/- 1.49 0.016% * 0.2086% (0.43 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 65 8.66 +/- 0.29 0.013% * 0.2497% (0.51 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 SER 49 7.15 +/- 0.15 0.039% * 0.0672% (0.14 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 SER 49 8.10 +/- 0.24 0.019% * 0.0919% (0.19 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 73 6.69 +/- 0.16 0.058% * 0.0228% (0.05 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 49 9.30 +/- 0.79 0.010% * 0.1311% (0.27 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 65 10.71 +/- 1.44 0.005% * 0.2239% (0.46 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 65 9.11 +/- 0.84 0.010% * 0.0937% (0.19 0.02 0.02) = 0.000% QG2 VAL 105 - HA LYS+ 110 11.30 +/- 1.61 0.005% * 0.1872% (0.38 0.02 0.02) = 0.000% QG1 VAL 105 - HA LYS+ 110 12.77 +/- 2.17 0.003% * 0.1744% (0.36 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 SER 49 12.18 +/- 0.27 0.002% * 0.2337% (0.48 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 SER 49 12.91 +/- 0.60 0.001% * 0.2548% (0.52 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 105 13.29 +/- 1.40 0.001% * 0.2312% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 105 15.81 +/- 2.33 0.001% * 0.4707% (0.96 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 73 11.71 +/- 0.55 0.002% * 0.1092% (0.22 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 87 12.52 +/- 0.55 0.001% * 0.1548% (0.32 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 65 13.56 +/- 0.56 0.001% * 0.2362% (0.48 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 SER 49 11.67 +/- 0.55 0.002% * 0.0832% (0.17 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 65 10.66 +/- 0.33 0.004% * 0.0494% (0.10 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 65 13.67 +/- 0.21 0.001% * 0.2166% (0.44 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 65 11.78 +/- 0.26 0.002% * 0.0852% (0.17 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 49 15.41 +/- 3.26 0.001% * 0.2250% (0.46 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 49 16.48 +/- 3.72 0.001% * 0.2416% (0.49 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 105 13.54 +/- 1.25 0.001% * 0.1184% (0.24 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 105 15.82 +/- 2.06 0.001% * 0.1783% (0.36 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 11.96 +/- 0.41 0.002% * 0.0562% (0.11 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 105 18.06 +/- 1.78 0.000% * 0.4749% (0.97 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 73 10.85 +/- 0.43 0.003% * 0.0288% (0.06 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 87 14.43 +/- 0.96 0.001% * 0.1419% (0.29 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 73 14.49 +/- 0.29 0.001% * 0.1001% (0.20 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 105 15.94 +/- 0.62 0.000% * 0.1466% (0.30 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 73 15.96 +/- 1.29 0.000% * 0.0964% (0.20 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 SER 49 14.30 +/- 0.53 0.001% * 0.0533% (0.11 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 49 19.65 +/- 0.57 0.000% * 0.2694% (0.55 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 17.70 +/- 1.76 0.000% * 0.1035% (0.21 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 14.55 +/- 0.30 0.001% * 0.0394% (0.08 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 87 16.10 +/- 1.01 0.000% * 0.0558% (0.11 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 105 22.80 +/- 1.02 0.000% * 0.4493% (0.92 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 105 22.61 +/- 0.93 0.000% * 0.4120% (0.84 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 SER 49 18.37 +/- 0.66 0.000% * 0.1011% (0.21 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 105 20.45 +/- 1.24 0.000% * 0.1620% (0.33 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 87 16.24 +/- 0.33 0.000% * 0.0324% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 49 27.06 +/- 6.07 0.000% * 0.2670% (0.55 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 105 19.74 +/- 0.95 0.000% * 0.0940% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 65 24.48 +/- 3.11 0.000% * 0.2475% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LYS+ 110 21.48 +/- 2.96 0.000% * 0.0783% (0.16 0.02 0.02) = 0.000% QG2 VAL 62 - HA LYS+ 110 21.70 +/- 3.14 0.000% * 0.1016% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 105 31.78 +/- 7.56 0.000% * 0.1783% (0.36 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 87 18.75 +/- 0.41 0.000% * 0.0505% (0.10 0.02 0.02) = 0.000% QG1 VAL 47 - HA LYS+ 110 21.25 +/- 2.59 0.000% * 0.0521% (0.11 0.02 0.02) = 0.000% QG2 VAL 73 - HA LYS+ 110 26.36 +/- 3.72 0.000% * 0.0783% (0.16 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 49 21.49 +/- 0.87 0.000% * 0.0533% (0.11 0.02 0.02) = 0.000% HG12 ILE 68 - HA LYS+ 110 30.17 +/- 3.87 0.000% * 0.2087% (0.43 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 87 26.60 +/- 0.37 0.000% * 0.1636% (0.33 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 87 23.76 +/- 0.66 0.000% * 0.0796% (0.16 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 87 21.48 +/- 0.91 0.000% * 0.0408% (0.08 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 87 23.18 +/- 0.51 0.000% * 0.0614% (0.13 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 73 19.73 +/- 0.48 0.000% * 0.0228% (0.05 0.02 0.02) = 0.000% QD1 LEU 17 - HA LYS+ 110 28.84 +/- 3.13 0.000% * 0.1811% (0.37 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 110 24.72 +/- 2.45 0.000% * 0.0644% (0.13 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 65 23.21 +/- 0.61 0.000% * 0.0494% (0.10 0.02 0.02) = 0.000% QG2 ILE 29 - HA LYS+ 110 26.41 +/- 3.25 0.000% * 0.0712% (0.15 0.02 0.02) = 0.000% QG2 VAL 80 - HA LYS+ 110 30.69 +/- 2.51 0.000% * 0.1975% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 73 32.78 +/- 4.38 0.000% * 0.1144% (0.23 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 87 32.63 +/- 1.90 0.000% * 0.1367% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 65 38.10 +/- 8.72 0.000% * 0.0937% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 SER 49 37.55 +/- 7.55 0.000% * 0.1011% (0.21 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 87 34.15 +/- 2.05 0.000% * 0.1467% (0.30 0.02 0.02) = 0.000% QG2 VAL 40 - HA LYS+ 110 28.84 +/- 2.48 0.000% * 0.0413% (0.08 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 105 32.74 +/- 0.92 0.000% * 0.0940% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 73 45.92 +/-11.47 0.000% * 0.0433% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 87 49.74 +/- 4.86 0.000% * 0.1622% (0.33 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 110 39.51 +/- 3.15 0.000% * 0.0413% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 87 59.04 +/-10.05 0.000% * 0.0614% (0.13 0.02 0.02) = 0.000% Reference assignment eliminated. Peak unassigned. Peak 4092 (0.91, 0.91, 20.50 ppm): 13 chemical-shift based assignments, quality = 0.11, support = 0.017, residual support = 0.017: HG3 LYS+ 117 - QG2 VAL 125 17.37 +/- 2.17 77.929% * 11.0320% (0.13 0.02 0.02) = 84.839% kept QG1 VAL 105 - QG2 VAL 125 32.94 +/- 8.86 4.867% * 4.9570% (0.06 0.02 0.02) = 2.381% QD1 LEU 67 - QG2 VAL 125 39.81 +/-10.93 2.366% * 10.0937% (0.12 0.02 0.02) = 2.357% QG2 VAL 105 - QG2 VAL 125 32.50 +/- 7.83 3.647% * 5.9215% (0.07 0.02 0.02) = 2.131% HG12 ILE 68 - QG2 VAL 125 48.72 +/-14.54 1.871% * 9.5908% (0.11 0.02 0.02) = 1.771% QG1 VAL 47 - QG2 VAL 125 37.14 +/- 9.32 1.766% * 9.0725% (0.11 0.02 0.02) = 1.581% HG3 LYS+ 110 - QG2 VAL 125 33.42 +/- 4.84 1.462% * 10.5759% (0.12 0.02 0.02) = 1.526% QG2 VAL 80 - QG2 VAL 125 42.96 +/-10.93 0.830% * 11.8451% (0.14 0.02 0.02) = 0.970% QG2 VAL 40 - QG2 VAL 125 42.38 +/-11.54 1.059% * 8.0109% (0.09 0.02 0.02) = 0.837% QD1 LEU 17 - QG2 VAL 125 41.48 +/-10.40 1.274% * 5.4299% (0.06 0.02 0.02) = 0.683% QG1 VAL 80 - QG2 VAL 125 42.58 +/-11.05 0.920% * 3.6722% (0.04 0.02 0.02) = 0.333% QG2 VAL 87 - QG2 VAL 125 48.79 +/-11.68 0.385% * 8.0109% (0.09 0.02 0.02) = 0.304% QG2 VAL 62 - QG2 VAL 125 37.31 +/- 9.62 1.623% * 1.7875% (0.02 0.02 0.02) = 0.286% Reference assignment not found: QG2 VAL 87 - QG2 VAL 87 Distance limit 2.40 A violated in 20 structures by 14.97 A, eliminated. Peak unassigned. Peak 4093 (3.53, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.35, support = 3.7, residual support = 54.4: * T HB2 SER 69 - QD2 LEU 74 3.02 +/- 0.60 95.254% * 96.4597% (0.35 3.70 54.38) = 99.970% kept HA LYS+ 44 - QD2 LEU 74 6.91 +/- 0.37 1.125% * 1.2241% (0.82 0.02 0.02) = 0.015% HA LYS+ 44 - QD2 LEU 43 5.85 +/- 0.07 2.688% * 0.4256% (0.29 0.02 20.92) = 0.012% T HB2 SER 69 - QD2 LEU 43 7.53 +/- 1.27 0.890% * 0.1813% (0.12 0.02 0.02) = 0.002% HA1 GLY 26 - QD2 LEU 74 12.92 +/- 1.23 0.028% * 1.2684% (0.85 0.02 0.02) = 0.000% HA1 GLY 26 - QD2 LEU 43 14.33 +/- 0.90 0.014% * 0.4410% (0.30 0.02 0.02) = 0.000% Distance limit 4.65 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 = 4.0, residual support = 54.4: * T HB3 SER 69 - QD1 LEU 74 2.28 +/- 0.55 99.865% * 99.0808% (0.85 4.00 54.38) = 100.000% kept HA LYS+ 81 - QD1 LEU 74 9.06 +/- 0.36 0.069% * 0.3465% (0.60 0.02 0.02) = 0.000% HA LEU 43 - QD1 LEU 74 9.12 +/- 0.25 0.063% * 0.1949% (0.34 0.02 0.02) = 0.000% HB2 TRP 51 - QD1 LEU 74 15.74 +/- 0.32 0.002% * 0.3006% (0.52 0.02 0.02) = 0.000% HD3 PRO 104 - QD1 LEU 74 17.81 +/- 1.05 0.001% * 0.0773% (0.13 0.02 0.02) = 0.000% Distance limit 4.82 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 = 0.565, support = 4.64, residual support = 19.0: * HA VAL 73 - QD1 LEU 74 4.27 +/- 0.21 97.466% * 98.1280% (0.57 4.64 19.05) = 99.985% kept HA ASP- 82 - QD1 LEU 74 8.13 +/- 0.23 2.152% * 0.5712% (0.76 0.02 0.02) = 0.013% HA VAL 65 - QD1 LEU 74 11.01 +/- 0.29 0.342% * 0.4835% (0.65 0.02 0.02) = 0.002% HB3 SER 49 - QD1 LEU 74 16.56 +/- 0.47 0.030% * 0.5865% (0.78 0.02 0.02) = 0.000% HA GLU- 12 - QD1 LEU 74 20.46 +/- 1.46 0.010% * 0.2307% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4096 (0.92, 4.19, 62.90 ppm): 70 chemical-shift based assignments, quality = 0.611, support = 3.68, residual support = 15.5: * HG12 ILE 68 - HA VAL 73 2.82 +/- 0.13 13.832% * 78.6680% (0.90 5.43 22.80) = 67.790% kept O QG2 VAL 73 - HA VAL 73 2.49 +/- 0.47 37.009% * 12.3953% (0.21 3.63 40.55) = 28.578% O QG1 VAL 105 - HA VAL 105 2.58 +/- 0.26 24.109% * 2.3791% (0.10 1.49 1.68) = 3.573% O QG2 VAL 105 - HA VAL 105 2.85 +/- 0.40 17.772% * 0.0357% (0.11 0.02 1.68) = 0.040% O QG2 VAL 87 - HA VAL 87 3.20 +/- 0.01 5.921% * 0.0305% (0.09 0.02 27.60) = 0.011% QG1 VAL 47 - HA VAL 65 4.73 +/- 0.76 0.807% * 0.0723% (0.22 0.02 2.04) = 0.004% QD1 LEU 67 - HA VAL 73 6.30 +/- 0.49 0.124% * 0.1492% (0.46 0.02 0.02) = 0.001% QD1 LEU 67 - HA VAL 65 6.09 +/- 0.31 0.131% * 0.0856% (0.27 0.02 0.40) = 0.001% QG2 VAL 40 - HA VAL 73 6.69 +/- 0.16 0.072% * 0.1046% (0.33 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 SER 49 7.15 +/- 0.15 0.048% * 0.1080% (0.34 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 65 8.66 +/- 0.29 0.016% * 0.1664% (0.52 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 65 7.23 +/- 0.33 0.048% * 0.0543% (0.17 0.02 0.49) = 0.000% QG1 VAL 105 - HA VAL 65 8.88 +/- 1.49 0.020% * 0.1138% (0.35 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 SER 49 8.10 +/- 0.24 0.023% * 0.0520% (0.16 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 49 9.30 +/- 0.79 0.012% * 0.0811% (0.25 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 65 10.71 +/- 1.44 0.006% * 0.1278% (0.40 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 73 11.71 +/- 0.55 0.003% * 0.3066% (0.95 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 73 10.85 +/- 0.43 0.004% * 0.1260% (0.39 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 65 9.11 +/- 0.84 0.012% * 0.0392% (0.12 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 SER 49 12.91 +/- 0.60 0.001% * 0.2626% (0.82 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 SER 49 12.18 +/- 0.27 0.002% * 0.1804% (0.56 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 SER 49 11.67 +/- 0.55 0.003% * 0.1278% (0.40 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 65 10.66 +/- 0.33 0.004% * 0.0600% (0.19 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 11.96 +/- 0.41 0.002% * 0.0946% (0.29 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 65 13.56 +/- 0.56 0.001% * 0.1759% (0.55 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 87 12.52 +/- 0.55 0.002% * 0.0894% (0.28 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 73 14.49 +/- 0.29 0.001% * 0.2106% (0.65 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 49 15.41 +/- 3.26 0.001% * 0.1699% (0.53 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 49 16.48 +/- 3.72 0.001% * 0.1907% (0.59 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 65 13.67 +/- 0.21 0.001% * 0.1208% (0.38 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 73 15.96 +/- 1.29 0.000% * 0.1983% (0.62 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 65 11.78 +/- 0.26 0.002% * 0.0348% (0.11 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 SER 49 14.30 +/- 0.53 0.001% * 0.0896% (0.28 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 17.70 +/- 1.76 0.000% * 0.2226% (0.69 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 87 14.43 +/- 0.96 0.001% * 0.0614% (0.19 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 14.55 +/- 0.30 0.001% * 0.0607% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 105 15.81 +/- 2.33 0.001% * 0.0482% (0.15 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 49 19.65 +/- 0.57 0.000% * 0.2484% (0.77 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 105 13.54 +/- 1.25 0.001% * 0.0202% (0.06 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 105 13.29 +/- 1.40 0.001% * 0.0152% (0.05 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 105 18.06 +/- 1.78 0.000% * 0.0466% (0.14 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 73 19.73 +/- 0.48 0.000% * 0.1046% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 49 27.06 +/- 6.07 0.000% * 0.2574% (0.80 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 87 16.24 +/- 0.33 0.000% * 0.0305% (0.09 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 SER 49 18.37 +/- 0.66 0.000% * 0.0585% (0.18 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 105 15.94 +/- 0.62 0.000% * 0.0240% (0.07 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 105 15.82 +/- 2.06 0.001% * 0.0110% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 65 24.48 +/- 3.11 0.000% * 0.1724% (0.54 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 87 16.10 +/- 1.01 0.000% * 0.0177% (0.06 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 87 18.75 +/- 0.41 0.000% * 0.0435% (0.14 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 49 21.49 +/- 0.87 0.000% * 0.0896% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 73 32.78 +/- 4.38 0.000% * 0.3005% (0.93 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 65 23.21 +/- 0.61 0.000% * 0.0600% (0.19 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 87 21.48 +/- 0.91 0.000% * 0.0368% (0.11 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 105 22.80 +/- 1.02 0.000% * 0.0492% (0.15 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 105 19.74 +/- 0.95 0.000% * 0.0168% (0.05 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 105 22.61 +/- 0.93 0.000% * 0.0338% (0.11 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 87 26.60 +/- 0.37 0.000% * 0.0846% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 105 31.78 +/- 7.56 0.000% * 0.0279% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 73 45.92 +/-11.47 0.000% * 0.1736% (0.54 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 87 23.76 +/- 0.66 0.000% * 0.0276% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 SER 49 37.55 +/- 7.55 0.000% * 0.1487% (0.46 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 105 20.45 +/- 1.24 0.000% * 0.0097% (0.03 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 87 23.18 +/- 0.51 0.000% * 0.0199% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 65 38.10 +/- 8.72 0.000% * 0.0996% (0.31 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 87 32.63 +/- 1.90 0.000% * 0.0578% (0.18 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 87 34.15 +/- 2.05 0.000% * 0.0649% (0.20 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 105 32.74 +/- 0.92 0.000% * 0.0168% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 87 49.74 +/- 4.86 0.000% * 0.0876% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 87 59.04 +/-10.05 0.000% * 0.0506% (0.16 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.69, support = 2.69, residual support = 30.0: * O QG2 VAL 73 - HA VAL 73 2.49 +/- 0.47 39.480% * 50.2974% (0.93 3.63 40.55) = 74.026% kept HG12 ILE 68 - HA VAL 73 2.82 +/- 0.13 15.018% * 40.9577% (0.51 5.43 22.80) = 22.930% O QG1 VAL 105 - HA VAL 105 2.58 +/- 0.26 26.020% * 3.1081% (0.14 1.49 1.68) = 3.015% O QG2 VAL 105 - HA VAL 105 2.85 +/- 0.40 19.210% * 0.0384% (0.13 0.02 1.68) = 0.027% QG2 VAL 62 - HA VAL 65 7.23 +/- 0.33 0.052% * 0.1635% (0.55 0.02 0.49) = 0.000% QG2 VAL 99 - HA VAL 65 6.69 +/- 0.24 0.079% * 0.0994% (0.33 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 SER 49 8.10 +/- 0.24 0.025% * 0.2312% (0.78 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 65 8.88 +/- 1.49 0.022% * 0.1421% (0.48 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 49 9.30 +/- 0.79 0.013% * 0.2439% (0.82 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 73 8.72 +/- 0.42 0.017% * 0.1741% (0.59 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 65 9.11 +/- 0.84 0.013% * 0.1581% (0.53 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 65 8.66 +/- 0.29 0.017% * 0.0862% (0.29 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 65 10.71 +/- 1.44 0.007% * 0.1312% (0.44 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 11.96 +/- 0.41 0.002% * 0.2864% (0.96 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 SER 49 11.27 +/- 0.35 0.003% * 0.1482% (0.50 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 SER 49 12.18 +/- 0.27 0.002% * 0.2042% (0.69 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 65 11.78 +/- 0.26 0.003% * 0.1550% (0.52 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 73 11.71 +/- 0.55 0.003% * 0.0979% (0.33 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 14.55 +/- 0.30 0.001% * 0.2715% (0.91 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 49 15.41 +/- 3.26 0.001% * 0.2120% (0.71 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 73 14.49 +/- 0.29 0.001% * 0.2397% (0.81 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 65 13.67 +/- 0.21 0.001% * 0.1369% (0.46 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 49 16.48 +/- 3.72 0.001% * 0.1957% (0.66 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 SER 49 12.91 +/- 0.60 0.002% * 0.0834% (0.28 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 73 15.96 +/- 1.29 0.000% * 0.2489% (0.84 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 105 13.29 +/- 1.40 0.002% * 0.0478% (0.16 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 17.70 +/- 1.76 0.000% * 0.2298% (0.77 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 65 13.56 +/- 0.56 0.001% * 0.0559% (0.19 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 87 14.43 +/- 0.96 0.001% * 0.0746% (0.25 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 87 12.52 +/- 0.55 0.002% * 0.0305% (0.10 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 SER 49 18.37 +/- 0.66 0.000% * 0.2359% (0.79 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 105 15.82 +/- 2.06 0.001% * 0.0463% (0.16 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 87 16.10 +/- 1.01 0.000% * 0.0845% (0.28 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 49 19.65 +/- 0.57 0.000% * 0.1286% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 105 15.81 +/- 2.33 0.001% * 0.0215% (0.07 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 105 15.79 +/- 0.73 0.000% * 0.0291% (0.10 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 105 18.06 +/- 1.78 0.000% * 0.0252% (0.08 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 87 19.82 +/- 0.76 0.000% * 0.0542% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 49 27.06 +/- 6.07 0.000% * 0.1096% (0.37 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 105 20.45 +/- 1.24 0.000% * 0.0454% (0.15 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 87 23.18 +/- 0.51 0.000% * 0.0862% (0.29 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 87 23.76 +/- 0.66 0.000% * 0.0891% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 65 24.48 +/- 3.11 0.000% * 0.0735% (0.25 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 105 22.61 +/- 0.93 0.000% * 0.0401% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 73 32.78 +/- 4.38 0.000% * 0.1287% (0.43 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 87 26.60 +/- 0.37 0.000% * 0.0470% (0.16 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 105 22.80 +/- 1.02 0.000% * 0.0164% (0.06 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 87 32.63 +/- 1.90 0.000% * 0.0775% (0.26 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 87 34.15 +/- 2.05 0.000% * 0.0715% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 87 49.74 +/- 4.86 0.000% * 0.0400% (0.13 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.237, support = 3.67, residual support = 14.3: * HN SER 69 - QG2 ILE 68 2.65 +/- 0.31 96.466% * 92.4459% (0.24 3.67 14.33) = 99.972% kept HN LYS+ 60 - QG2 ILE 101 4.96 +/- 0.38 3.214% * 0.6662% (0.31 0.02 0.02) = 0.024% HN ASN 57 - QG2 ILE 101 7.81 +/- 1.23 0.291% * 1.0554% (0.50 0.02 0.02) = 0.003% HN LYS+ 60 - QG2 ILE 68 14.38 +/- 0.50 0.005% * 1.0259% (0.48 0.02 0.02) = 0.000% HN THR 95 - QG2 ILE 68 11.99 +/- 0.26 0.013% * 0.2796% (0.13 0.02 0.02) = 0.000% HN ASN 57 - QG2 ILE 68 17.45 +/- 1.22 0.002% * 1.6251% (0.77 0.02 0.02) = 0.000% HN LYS+ 32 - QG2 ILE 68 17.12 +/- 0.31 0.002% * 1.4510% (0.68 0.02 0.02) = 0.000% HN SER 69 - QG2 ILE 101 13.48 +/- 0.32 0.007% * 0.3272% (0.15 0.02 0.02) = 0.000% HN LYS+ 32 - QG2 ILE 101 18.57 +/- 0.27 0.001% * 0.9423% (0.44 0.02 0.02) = 0.000% HN THR 95 - QG2 ILE 101 18.59 +/- 0.21 0.001% * 0.1816% (0.09 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 4099 (2.23, 1.15, 19.91 ppm): 14 chemical-shift based assignments, quality = 0.339, support = 3.35, residual support = 24.3: * T HG3 GLU- 18 - QB ALA 33 1.90 +/- 0.08 99.951% * 94.0685% (0.34 3.35 24.35) = 100.000% kept HG3 GLU- 10 - QB ALA 33 10.62 +/- 2.87 0.031% * 0.3938% (0.24 0.02 0.02) = 0.000% HG3 GLN 16 - QB ALA 33 9.76 +/- 1.05 0.008% * 0.4182% (0.25 0.02 0.02) = 0.000% HB2 GLU- 50 - QB ALA 33 11.13 +/- 0.36 0.003% * 0.5281% (0.32 0.02 0.02) = 0.000% HB3 ASN 15 - QB ALA 33 10.95 +/- 1.24 0.004% * 0.2963% (0.18 0.02 0.02) = 0.000% HG3 MET 97 - QB ALA 33 11.68 +/- 0.43 0.002% * 0.4653% (0.28 0.02 0.02) = 0.000% HB2 PRO 52 - QB ALA 33 13.13 +/- 0.44 0.001% * 0.6088% (0.37 0.02 0.02) = 0.000% HB3 GLU- 45 - QB ALA 33 14.05 +/- 0.71 0.001% * 0.4653% (0.28 0.02 0.02) = 0.000% HA1 GLY 58 - QB ALA 33 18.92 +/- 0.81 0.000% * 0.4653% (0.28 0.02 0.02) = 0.000% HG3 GLN 102 - QB ALA 33 22.70 +/- 1.13 0.000% * 0.5968% (0.36 0.02 0.02) = 0.000% T HG3 GLU- 109 - QB ALA 33 31.72 +/- 3.12 0.000% * 0.6088% (0.37 0.02 0.02) = 0.000% HG2 PRO 112 - QB ALA 33 34.96 +/- 4.40 0.000% * 0.6085% (0.37 0.02 0.02) = 0.000% HG3 MET 126 - QB ALA 33 55.94 +/-13.16 0.000% * 0.3938% (0.24 0.02 0.02) = 0.000% HG3 GLU- 107 - QB ALA 33 31.10 +/- 2.91 0.000% * 0.0824% (0.05 0.02 0.02) = 0.000% Distance limit 5.31 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 = 2.31, residual support = 28.3: * O HA PHE 34 - HB3 PHE 34 2.52 +/- 0.04 100.000% * 99.9457% (0.39 2.31 28.26) = 100.000% kept HA PHE 34 - HE3 LYS+ 108 36.08 +/- 4.27 0.000% * 0.0543% (0.02 0.02 0.02) = 0.000% Distance limit 5.46 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 = 0.32, support = 0.634, residual support = 1.18: QG2 VAL 80 - HB2 PHE 34 2.94 +/- 0.44 63.259% * 66.8630% (0.33 0.65 1.21) = 96.799% kept QG1 VAL 80 - HB2 PHE 34 3.49 +/- 1.02 36.351% * 3.7957% (0.61 0.02 1.21) = 3.158% QG2 VAL 40 - HB2 PHE 34 7.39 +/- 0.34 0.257% * 4.9227% (0.80 0.02 0.02) = 0.029% QD1 LEU 67 - HB2 PHE 34 9.20 +/- 0.44 0.071% * 4.9227% (0.80 0.02 0.02) = 0.008% QG1 VAL 47 - HB2 PHE 34 10.69 +/- 0.54 0.031% * 4.9667% (0.80 0.02 0.02) = 0.003% QG2 VAL 87 - HB2 PHE 34 11.05 +/- 0.55 0.029% * 4.9227% (0.80 0.02 0.02) = 0.003% HG12 ILE 68 - HB2 PHE 34 16.48 +/- 0.40 0.002% * 1.2385% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 PHE 34 37.31 +/- 4.39 0.000% * 1.5330% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 PHE 34 47.84 +/- 9.17 0.000% * 4.7932% (0.77 0.02 0.02) = 0.000% QG2 VAL 125 - HB2 PHE 34 51.17 +/-12.61 0.000% * 2.0419% (0.33 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 4106 (-0.11, 2.60, 42.79 ppm): 1 chemical-shift based assignment, quality = 0.696, support = 1.37, residual support = 9.86: * T QD1 LEU 43 - HB2 PHE 34 3.52 +/- 0.34 100.000% *100.0000% (0.70 1.37 9.86) = 100.000% kept Distance limit 5.50 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 = 0.714, support = 0.743, residual support = 1.21: QG2 VAL 80 - HB3 PHE 34 3.04 +/- 0.51 72.965% * 82.3735% (0.72 0.75 1.21) = 99.720% kept QG1 VAL 80 - HB3 PHE 34 3.92 +/- 0.78 22.859% * 0.6854% (0.22 0.02 1.21) = 0.260% QG2 VAL 40 - HB3 PHE 34 7.61 +/- 0.43 0.334% * 1.4952% (0.48 0.02 0.02) = 0.008% QG2 VAL 105 - HE3 LYS+ 108 8.50 +/- 2.21 2.692% * 0.0694% (0.02 0.02 0.02) = 0.003% QD1 LEU 67 - HB3 PHE 34 9.66 +/- 0.56 0.085% * 1.8840% (0.61 0.02 0.02) = 0.003% QD1 LEU 17 - HB3 PHE 34 9.41 +/- 0.19 0.112% * 1.0135% (0.33 0.02 0.02) = 0.002% QG1 VAL 47 - HB3 PHE 34 10.59 +/- 0.50 0.054% * 1.6934% (0.55 0.02 0.02) = 0.002% HG3 LYS+ 110 - HE3 LYS+ 108 7.78 +/- 1.74 0.575% * 0.1240% (0.04 0.02 0.02) = 0.001% QG2 VAL 87 - HB3 PHE 34 12.19 +/- 0.58 0.031% * 1.4952% (0.48 0.02 0.02) = 0.001% QG1 VAL 105 - HE3 LYS+ 108 10.09 +/- 2.39 0.242% * 0.0581% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 PHE 34 11.60 +/- 0.46 0.032% * 0.3336% (0.11 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 PHE 34 17.02 +/- 0.51 0.003% * 1.7901% (0.58 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 PHE 34 21.50 +/- 1.94 0.001% * 0.9252% (0.30 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 PHE 34 23.07 +/- 2.05 0.001% * 1.1052% (0.36 0.02 0.02) = 0.000% QG1 VAL 47 - HE3 LYS+ 108 19.66 +/- 3.43 0.006% * 0.1064% (0.03 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 LYS+ 108 22.61 +/- 2.94 0.001% * 0.1183% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 PHE 34 36.83 +/- 4.55 0.000% * 1.9740% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE3 LYS+ 108 26.23 +/- 4.74 0.001% * 0.1293% (0.04 0.02 0.02) = 0.000% QG2 VAL 62 - HE3 LYS+ 108 20.07 +/- 3.62 0.003% * 0.0210% (0.01 0.02 0.02) = 0.000% HG12 ILE 68 - HE3 LYS+ 108 26.79 +/- 3.73 0.000% * 0.1124% (0.04 0.02 0.02) = 0.000% QG2 VAL 40 - HE3 LYS+ 108 26.76 +/- 2.83 0.000% * 0.0939% (0.03 0.02 0.02) = 0.000% QG2 VAL 80 - HE3 LYS+ 108 29.21 +/- 3.02 0.000% * 0.1389% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 PHE 34 47.28 +/- 9.05 0.000% * 2.0591% (0.67 0.02 0.02) = 0.000% QD1 LEU 17 - HE3 LYS+ 108 27.64 +/- 3.64 0.000% * 0.0637% (0.02 0.02 0.02) = 0.000% QG1 VAL 80 - HE3 LYS+ 108 28.01 +/- 3.43 0.000% * 0.0431% (0.01 0.02 0.02) = 0.000% QG2 VAL 87 - HE3 LYS+ 108 38.28 +/- 3.47 0.000% * 0.0939% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4108 (-0.11, 3.17, 42.79 ppm): 2 chemical-shift based assignments, quality = 0.692, support = 1.37, residual support = 9.86: * T QD1 LEU 43 - HB3 PHE 34 3.51 +/- 0.49 99.998% * 99.9084% (0.69 1.37 9.86) = 100.000% kept QD1 LEU 43 - HE3 LYS+ 108 25.75 +/- 3.31 0.002% * 0.0916% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 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) Peak 4110 (1.43, 1.56, 18.48 ppm): 14 chemical-shift based assignments, quality = 0.994, support = 4.97, residual support = 14.9: * QG2 THR 38 - QB ALA 42 1.73 +/- 0.09 99.877% * 96.7067% (0.99 4.97 14.94) = 100.000% kept QB ALA 37 - QB ALA 42 5.57 +/- 0.13 0.096% * 0.2201% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 44 - QB ALA 42 7.63 +/- 0.74 0.016% * 0.3678% (0.94 0.02 0.02) = 0.000% HG LEU 67 - QB ALA 42 8.82 +/- 0.72 0.007% * 0.1459% (0.37 0.02 0.02) = 0.000% HG2 PRO 59 - QB ALA 42 11.20 +/- 0.56 0.002% * 0.0681% (0.17 0.02 0.02) = 0.000% QB ALA 91 - QB ALA 42 15.00 +/- 0.52 0.000% * 0.3853% (0.99 0.02 0.02) = 0.000% HG3 ARG+ 22 - QB ALA 42 16.35 +/- 0.64 0.000% * 0.3752% (0.96 0.02 0.02) = 0.000% QB ALA 93 - QB ALA 42 13.98 +/- 0.51 0.000% * 0.1326% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 55 - QB ALA 42 17.10 +/- 1.29 0.000% * 0.3752% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 60 - QB ALA 42 13.12 +/- 0.34 0.001% * 0.0681% (0.17 0.02 0.02) = 0.000% HG13 ILE 100 - QB ALA 42 15.68 +/- 0.52 0.000% * 0.1326% (0.34 0.02 0.02) = 0.000% HG LEU 90 - QB ALA 42 20.19 +/- 1.40 0.000% * 0.2823% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 113 - QB ALA 42 30.36 +/- 4.61 0.000% * 0.3811% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 113 - QB ALA 42 30.45 +/- 3.97 0.000% * 0.3589% (0.92 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.81, support = 4.97, residual support = 14.9: * T QB ALA 42 - QG2 THR 38 1.73 +/- 0.09 99.919% * 93.2573% (0.81 4.97 14.94) = 100.000% kept HB ILE 19 - QG2 THR 38 7.14 +/- 0.29 0.022% * 0.3955% (0.85 0.02 0.02) = 0.000% T QB ALA 42 - HD3 LYS+ 44 7.63 +/- 0.74 0.016% * 0.4062% (0.88 0.02 0.02) = 0.000% HD3 LYS+ 81 - QG2 THR 38 8.52 +/- 0.58 0.008% * 0.4181% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 32 - QG2 THR 38 7.42 +/- 0.17 0.017% * 0.1290% (0.28 0.02 0.02) = 0.000% HG12 ILE 29 - QG2 THR 38 9.47 +/- 0.72 0.004% * 0.3749% (0.81 0.02 0.02) = 0.000% HG13 ILE 29 - QG2 THR 38 9.47 +/- 0.82 0.004% * 0.3036% (0.66 0.02 0.02) = 0.000% HG LEU 17 - QG2 THR 38 9.82 +/- 0.18 0.003% * 0.4035% (0.87 0.02 0.02) = 0.000% T HD3 LYS+ 60 - HD3 LYS+ 44 11.79 +/- 1.11 0.001% * 0.4489% (0.97 0.02 0.02) = 0.000% QG2 THR 24 - HD3 LYS+ 44 12.33 +/- 1.13 0.001% * 0.2747% (0.59 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 LYS+ 44 12.86 +/- 0.72 0.001% * 0.4062% (0.88 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 44 13.32 +/- 0.82 0.001% * 0.4284% (0.93 0.02 0.02) = 0.000% HG13 ILE 29 - HD3 LYS+ 44 12.88 +/- 0.99 0.001% * 0.3289% (0.71 0.02 0.02) = 0.000% T HD3 LYS+ 60 - QG2 THR 38 15.22 +/- 0.57 0.000% * 0.4144% (0.90 0.02 0.02) = 0.000% QG2 THR 24 - QG2 THR 38 14.43 +/- 0.30 0.000% * 0.2536% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 81 - HD3 LYS+ 44 16.76 +/- 1.85 0.000% * 0.4529% (0.98 0.02 0.02) = 0.000% HG LEU 17 - HD3 LYS+ 44 16.53 +/- 0.59 0.000% * 0.4371% (0.94 0.02 0.02) = 0.000% HB3 LEU 90 - QG2 THR 38 18.08 +/- 0.81 0.000% * 0.3492% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 32 - HD3 LYS+ 44 16.96 +/- 0.56 0.000% * 0.1398% (0.30 0.02 0.02) = 0.000% HB3 LEU 90 - HD3 LYS+ 44 28.89 +/- 0.94 0.000% * 0.3783% (0.82 0.02 0.02) = 0.000% Distance limit 3.61 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 3.80 +/- 0.81 100.000% *100.0000% (0.94 4.07 22.70) = 100.000% kept Distance limit 5.50 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 = 0.583, support = 1.47, residual support = 5.81: * QG2 THR 38 - HB2 PHE 34 3.58 +/- 0.41 97.435% * 86.9297% (0.58 1.47 5.81) = 99.954% kept QB ALA 37 - HB2 PHE 34 6.97 +/- 0.27 2.070% * 1.5667% (0.77 0.02 0.02) = 0.038% HG LEU 67 - HB2 PHE 34 10.82 +/- 0.38 0.164% * 1.3560% (0.67 0.02 0.02) = 0.003% QB ALA 93 - HB2 PHE 34 11.21 +/- 0.52 0.128% * 1.2999% (0.64 0.02 0.02) = 0.002% QB ALA 91 - HB2 PHE 34 12.01 +/- 0.54 0.082% * 1.2999% (0.64 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB2 PHE 34 13.50 +/- 0.58 0.041% * 1.4559% (0.72 0.02 0.02) = 0.001% HD3 LYS+ 20 - HB2 PHE 34 13.46 +/- 0.80 0.046% * 0.7278% (0.36 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB2 PHE 34 17.21 +/- 0.98 0.011% * 0.9191% (0.45 0.02 0.02) = 0.000% HG13 ILE 100 - HB2 PHE 34 19.25 +/- 0.77 0.005% * 1.2999% (0.64 0.02 0.02) = 0.000% HG LEU 90 - HB2 PHE 34 16.92 +/- 1.63 0.013% * 0.4514% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 PHE 34 20.95 +/- 1.12 0.003% * 0.9191% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB2 PHE 34 39.83 +/- 5.86 0.000% * 0.9846% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB2 PHE 34 40.02 +/- 5.00 0.000% * 0.7902% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.31, residual support = 28.2: * O T HA VAL 80 - HB VAL 80 2.38 +/- 0.07 98.535% * 95.6265% (0.80 2.31 28.19) = 99.988% kept HA VAL 40 - HB VAL 80 5.06 +/- 0.66 1.458% * 0.7934% (0.76 0.02 0.02) = 0.012% HD3 PRO 31 - HB VAL 80 15.53 +/- 0.46 0.001% * 0.9887% (0.95 0.02 0.02) = 0.000% HA1 GLY 71 - HB VAL 80 16.11 +/- 0.67 0.001% * 0.9713% (0.93 0.02 0.02) = 0.000% HA VAL 62 - HB VAL 80 14.04 +/- 0.76 0.002% * 0.3380% (0.32 0.02 0.02) = 0.000% HA1 GLY 30 - HB VAL 80 14.57 +/- 0.38 0.002% * 0.1529% (0.15 0.02 0.02) = 0.000% HA1 GLY 71 - HB3 PRO 112 37.61 +/- 8.22 0.000% * 0.2694% (0.26 0.02 0.02) = 0.000% HA VAL 62 - HB3 PRO 112 28.28 +/- 4.83 0.000% * 0.0937% (0.09 0.02 0.02) = 0.000% HD3 PRO 31 - HB3 PRO 112 37.06 +/- 6.51 0.000% * 0.2742% (0.26 0.02 0.02) = 0.000% HA VAL 40 - HB3 PRO 112 35.71 +/- 5.47 0.000% * 0.2201% (0.21 0.02 0.02) = 0.000% T HA VAL 80 - HB3 PRO 112 39.84 +/- 5.87 0.000% * 0.2295% (0.22 0.02 0.02) = 0.000% HA1 GLY 30 - HB3 PRO 112 35.31 +/- 6.45 0.000% * 0.0424% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.919, support = 3.44, residual support = 50.5: O T HA VAL 62 - QG2 VAL 62 2.54 +/- 0.15 76.344% * 95.8951% (0.92 3.44 50.49) = 99.985% kept T HA ILE 48 - QG1 VAL 47 3.19 +/- 0.33 22.033% * 0.0376% (0.06 0.02 34.53) = 0.011% HA ILE 48 - QG2 VAL 62 6.70 +/- 0.37 0.241% * 0.4299% (0.71 0.02 13.05) = 0.001% HA1 GLY 71 - QG2 VAL 73 6.32 +/- 0.73 0.420% * 0.1641% (0.27 0.02 0.02) = 0.001% T HA VAL 40 - QG2 VAL 62 7.99 +/- 0.39 0.082% * 0.4504% (0.74 0.02 0.02) = 0.001% HA VAL 62 - QG1 VAL 47 5.84 +/- 0.85 0.729% * 0.0488% (0.08 0.02 0.02) = 0.000% T HA VAL 40 - QG2 VAL 73 9.47 +/- 0.26 0.029% * 0.4258% (0.70 0.02 0.02) = 0.000% T HA VAL 62 - QG2 VAL 73 10.49 +/- 0.45 0.017% * 0.5271% (0.87 0.02 0.02) = 0.000% T HA VAL 80 - QG2 VAL 73 11.51 +/- 0.52 0.009% * 0.4064% (0.67 0.02 0.02) = 0.000% HA VAL 40 - QG1 VAL 47 8.29 +/- 0.37 0.066% * 0.0394% (0.06 0.02 0.02) = 0.000% T HA VAL 80 - QG2 VAL 62 12.41 +/- 0.38 0.006% * 0.4299% (0.71 0.02 0.02) = 0.000% HA ILE 48 - QG2 VAL 73 14.27 +/- 0.73 0.003% * 0.4064% (0.67 0.02 0.02) = 0.000% HA VAL 80 - QG1 VAL 47 11.35 +/- 0.40 0.010% * 0.0376% (0.06 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 62 17.64 +/- 0.53 0.001% * 0.2522% (0.42 0.02 0.02) = 0.000% HD3 PRO 31 - QG1 VAL 47 12.14 +/- 0.87 0.008% * 0.0221% (0.04 0.02 0.02) = 0.000% HA1 GLY 71 - QG2 VAL 62 16.76 +/- 0.41 0.001% * 0.1736% (0.29 0.02 0.02) = 0.000% HA1 GLY 71 - QG1 VAL 47 13.60 +/- 0.36 0.003% * 0.0152% (0.03 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 73 21.65 +/- 0.59 0.000% * 0.2384% (0.39 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 80 - QG2 VAL 80 Distance limit 4.52 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 = 0.639, support = 1.47, residual support = 5.81: QG2 THR 38 - HB3 PHE 34 2.45 +/- 0.31 99.301% * 87.0388% (0.64 1.47 5.81) = 99.989% kept QB ALA 37 - HB3 PHE 34 5.93 +/- 0.23 0.650% * 1.3623% (0.74 0.02 0.02) = 0.010% HG LEU 67 - HB3 PHE 34 11.29 +/- 0.52 0.013% * 1.1278% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 PHE 34 13.13 +/- 0.59 0.006% * 1.3960% (0.75 0.02 0.02) = 0.000% QB ALA 93 - HB3 PHE 34 12.61 +/- 0.53 0.007% * 1.0716% (0.58 0.02 0.02) = 0.000% QB ALA 91 - HB3 PHE 34 13.30 +/- 0.57 0.005% * 1.2801% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB3 PHE 34 14.77 +/- 0.71 0.003% * 0.5539% (0.30 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB3 PHE 34 18.27 +/- 0.98 0.001% * 0.9547% (0.52 0.02 0.02) = 0.000% HG13 ILE 100 - HB3 PHE 34 19.83 +/- 0.79 0.000% * 1.0716% (0.58 0.02 0.02) = 0.000% HG LEU 90 - HB3 PHE 34 18.32 +/- 1.71 0.001% * 0.5034% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 113 - HE3 LYS+ 108 15.24 +/- 2.88 0.006% * 0.0637% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 PHE 34 21.04 +/- 1.21 0.000% * 0.9547% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 113 - HE3 LYS+ 108 14.89 +/- 2.69 0.006% * 0.0525% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 55 - HE3 LYS+ 108 20.76 +/- 5.21 0.002% * 0.0600% (0.03 0.02 0.02) = 0.000% HG13 ILE 100 - HE3 LYS+ 108 23.70 +/- 3.95 0.001% * 0.0673% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 PHE 34 39.30 +/- 5.74 0.000% * 1.0137% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE3 LYS+ 108 25.26 +/- 3.30 0.000% * 0.0877% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 PHE 34 39.48 +/- 4.91 0.000% * 0.8355% (0.45 0.02 0.02) = 0.000% HG3 ARG+ 22 - HE3 LYS+ 108 28.38 +/- 4.37 0.000% * 0.0600% (0.03 0.02 0.02) = 0.000% HG LEU 67 - HE3 LYS+ 108 27.64 +/- 3.43 0.000% * 0.0708% (0.04 0.02 0.02) = 0.000% QG2 THR 38 - HE3 LYS+ 108 27.35 +/- 3.30 0.000% * 0.0742% (0.04 0.02 0.02) = 0.000% QB ALA 37 - HE3 LYS+ 108 32.25 +/- 3.49 0.000% * 0.0856% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE3 LYS+ 108 32.74 +/- 4.45 0.000% * 0.0348% (0.02 0.02 0.02) = 0.000% QB ALA 93 - HE3 LYS+ 108 35.86 +/- 3.58 0.000% * 0.0673% (0.04 0.02 0.02) = 0.000% QB ALA 91 - HE3 LYS+ 108 37.96 +/- 3.43 0.000% * 0.0804% (0.04 0.02 0.02) = 0.000% HG LEU 90 - HE3 LYS+ 108 46.54 +/- 4.59 0.000% * 0.0316% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 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 = 1.37, residual support = 9.86: * T HB3 PHE 34 - QD1 LEU 43 3.51 +/- 0.49 97.882% * 98.2207% (0.90 1.37 9.86) = 99.969% kept HD3 ARG+ 84 - QD1 LEU 43 7.07 +/- 0.64 1.929% * 1.5396% (0.96 0.02 0.02) = 0.031% HB3 HIS+ 98 - QD1 LEU 43 10.81 +/- 0.52 0.190% * 0.2397% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4118 (1.39, 5.98, 53.56 ppm): 11 chemical-shift based assignments, quality = 0.878, support = 1.5, residual support = 11.3: HD3 LYS+ 20 - HA ASP- 28 3.90 +/- 0.81 85.548% * 92.7321% (0.88 1.50 11.35) = 99.926% kept HB3 LYS+ 20 - HA ASP- 28 5.86 +/- 0.40 9.947% * 0.4255% (0.30 0.02 11.35) = 0.053% HB3 LEU 17 - HA ASP- 28 7.24 +/- 0.21 3.000% * 0.2414% (0.17 0.02 0.02) = 0.009% QB ALA 11 - HA ASP- 28 9.31 +/- 1.77 0.984% * 0.4703% (0.33 0.02 0.02) = 0.006% HG LEU 67 - HA ASP- 28 10.97 +/- 0.59 0.256% * 0.7253% (0.52 0.02 0.02) = 0.002% HG13 ILE 68 - HA ASP- 28 13.61 +/- 0.54 0.069% * 1.3305% (0.95 0.02 0.02) = 0.001% HG13 ILE 100 - HA ASP- 28 13.35 +/- 0.39 0.084% * 0.7805% (0.55 0.02 0.02) = 0.001% QB ALA 93 - HA ASP- 28 13.56 +/- 0.35 0.070% * 0.7805% (0.55 0.02 0.02) = 0.001% QG2 THR 39 - HA ASP- 28 16.89 +/- 0.22 0.019% * 1.1516% (0.82 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA ASP- 28 19.07 +/- 0.76 0.009% * 0.8919% (0.63 0.02 0.02) = 0.000% QB ALA 37 - HA ASP- 28 17.85 +/- 0.28 0.014% * 0.4703% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4119 (8.26, 0.90, 26.07 ppm): 8 chemical-shift based assignments, quality = 0.267, support = 5.34, residual support = 129.1: * HN LEU 67 - QD1 LEU 67 4.02 +/- 0.11 98.886% * 95.4842% (0.27 5.34 129.12) = 99.996% kept HN ASP- 28 - QD1 LEU 67 9.79 +/- 0.43 0.499% * 0.3579% (0.27 0.02 0.02) = 0.002% HN LYS+ 81 - QD1 LEU 67 10.45 +/- 0.39 0.335% * 0.3579% (0.27 0.02 0.02) = 0.001% HN GLY 58 - QD1 LEU 67 11.27 +/- 0.74 0.224% * 0.2547% (0.19 0.02 0.02) = 0.001% HN THR 106 - QD1 LEU 67 17.40 +/- 1.12 0.018% * 1.0751% (0.80 0.02 0.02) = 0.000% HN GLU- 12 - QD1 LEU 67 16.50 +/- 1.19 0.023% * 0.4831% (0.36 0.02 0.02) = 0.000% HN ASN 89 - QD1 LEU 67 18.06 +/- 1.23 0.013% * 0.8327% (0.62 0.02 0.02) = 0.000% HN ASP- 115 - QD1 LEU 67 31.56 +/- 5.61 0.001% * 1.1544% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.23, residual support = 11.2: HE1 TRP 51 - HA2 GLY 58 4.59 +/- 0.51 99.989% * 99.1858% (0.79 2.23 11.15) = 100.000% kept HN ALA 70 - HA2 GLY 58 21.32 +/- 0.58 0.011% * 0.8142% (0.72 0.02 0.02) = 0.000% Reference assignment not found: HE1 TRP 51 - HA1 GLY 58 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4121 (9.50, 2.22, 42.86 ppm): 2 chemical-shift based assignments, quality = 0.942, support = 2.25, residual support = 11.2: * HE1 TRP 51 - HA1 GLY 58 3.51 +/- 0.37 99.997% * 99.1933% (0.94 2.25 11.15) = 100.000% kept HN ALA 70 - HA1 GLY 58 19.96 +/- 0.52 0.003% * 0.8067% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4122 (7.15, 1.78, 32.81 ppm): 2 chemical-shift based assignments, quality = 0.349, support = 0.0196, residual support = 0.0196: HD1 TRP 51 - HB3 LYS+ 63 16.73 +/- 0.57 96.668% * 64.7972% (0.36 0.02 0.02) = 98.162% kept HD1 TRP 51 - HB2 LYS+ 117 35.72 +/- 8.06 3.332% * 35.2028% (0.19 0.02 0.02) = 1.838% Reference assignment not found: HD1 TRP 51 - HB2 PRO 59 Distance limit 5.50 A violated in 20 structures by 11.23 A, eliminated. Peak unassigned. Peak 4123 (7.16, 1.94, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 0.75, residual support = 3.39: HD1 TRP 51 - HB3 LYS+ 55 2.25 +/- 0.37 99.999% * 95.7891% (0.83 0.75 3.39) = 100.000% kept HD1 TRP 51 - HB2 PRO 35 24.22 +/- 0.41 0.000% * 2.0169% (0.66 0.02 0.02) = 0.000% HD1 TRP 51 - HB VAL 13 22.71 +/- 2.59 0.000% * 1.0755% (0.35 0.02 0.02) = 0.000% HD1 TRP 51 - HB2 GLU- 75 20.25 +/- 0.55 0.000% * 0.4996% (0.16 0.02 0.02) = 0.000% HD1 TRP 51 - HB2 PRO 116 33.07 +/- 7.26 0.000% * 0.6190% (0.20 0.02 0.02) = 0.000% Reference assignment not found: HD1 TRP 51 - HB3 PRO 59 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4124 (8.74, 1.78, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.188, support = 3.65, residual support = 32.8: HN VAL 62 - HB3 LYS+ 63 4.78 +/- 0.05 99.656% * 96.1774% (0.19 3.65 32.82) = 99.997% kept HN ILE 101 - HB3 LYS+ 63 12.62 +/- 0.31 0.298% * 0.9823% (0.35 0.02 0.02) = 0.003% HN GLU- 56 - HB3 LYS+ 63 18.52 +/- 0.84 0.031% * 0.9672% (0.34 0.02 0.02) = 0.000% HN PHE 34 - HB3 LYS+ 63 22.65 +/- 0.52 0.009% * 0.3418% (0.12 0.02 0.02) = 0.000% HN GLU- 56 - HB2 LYS+ 117 34.53 +/- 8.30 0.003% * 0.5254% (0.19 0.02 0.02) = 0.000% HN ILE 101 - HB2 LYS+ 117 38.23 +/- 9.42 0.002% * 0.5337% (0.19 0.02 0.02) = 0.000% HN VAL 62 - HB2 LYS+ 117 38.58 +/- 8.23 0.001% * 0.2864% (0.10 0.02 0.02) = 0.000% HN PHE 34 - HB2 LYS+ 117 48.88 +/- 9.45 0.000% * 0.1857% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4125 (8.74, 1.94, 32.81 ppm): 20 chemical-shift based assignments, quality = 0.852, support = 3.99, residual support = 23.3: HN GLU- 56 - HB3 LYS+ 55 3.58 +/- 0.64 97.489% * 96.7458% (0.85 3.99 23.27) = 99.996% kept HN PHE 34 - HB2 PRO 35 7.30 +/- 0.05 1.990% * 0.1352% (0.24 0.02 0.02) = 0.003% HN ILE 101 - HB3 LYS+ 55 10.83 +/- 1.60 0.241% * 0.4920% (0.87 0.02 0.02) = 0.001% HN VAL 62 - HB2 GLU- 75 11.02 +/- 0.53 0.179% * 0.0516% (0.09 0.02 0.02) = 0.000% HN VAL 62 - HB3 LYS+ 55 15.69 +/- 0.50 0.020% * 0.2641% (0.46 0.02 0.02) = 0.000% HN ILE 101 - HB2 GLU- 75 14.19 +/- 0.49 0.038% * 0.0962% (0.17 0.02 0.02) = 0.000% HN PHE 34 - HB3 LYS+ 55 19.48 +/- 0.66 0.006% * 0.1712% (0.30 0.02 0.02) = 0.000% HN VAL 62 - HB2 PRO 35 20.16 +/- 0.54 0.004% * 0.2085% (0.37 0.02 0.02) = 0.000% HN PHE 34 - HB VAL 13 18.41 +/- 2.41 0.009% * 0.0721% (0.13 0.02 0.02) = 0.000% HN GLU- 56 - HB VAL 13 23.91 +/- 2.95 0.003% * 0.2039% (0.36 0.02 0.02) = 0.000% HN PHE 34 - HB2 GLU- 75 16.69 +/- 0.40 0.014% * 0.0335% (0.06 0.02 0.02) = 0.000% HN ILE 101 - HB2 PRO 35 25.79 +/- 0.32 0.001% * 0.3884% (0.68 0.02 0.02) = 0.000% HN GLU- 56 - HB2 PRO 35 27.49 +/- 0.77 0.001% * 0.3824% (0.67 0.02 0.02) = 0.000% HN GLU- 56 - HB2 GLU- 75 22.73 +/- 1.16 0.003% * 0.0947% (0.17 0.02 0.02) = 0.000% HN ILE 101 - HB VAL 13 27.54 +/- 1.66 0.001% * 0.2071% (0.36 0.02 0.02) = 0.000% HN GLU- 56 - HB2 PRO 116 31.79 +/- 7.58 0.001% * 0.1174% (0.21 0.02 0.02) = 0.000% HN ILE 101 - HB2 PRO 116 35.68 +/- 8.09 0.000% * 0.1192% (0.21 0.02 0.02) = 0.000% HN VAL 62 - HB VAL 13 31.73 +/- 1.70 0.000% * 0.1112% (0.20 0.02 0.02) = 0.000% HN VAL 62 - HB2 PRO 116 36.28 +/- 7.49 0.000% * 0.0640% (0.11 0.02 0.02) = 0.000% HN PHE 34 - HB2 PRO 116 46.62 +/- 8.40 0.000% * 0.0415% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 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) HB2 PRO 116 - HB2 PRO 116 (0.20) HB VAL 13 - HB VAL 13 (0.20) HB2 GLU- 75 - HB2 GLU- 75 (0.17) 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 = 0.469, support = 0.0172, residual support = 0.0172: HN GLU- 50 - HG3 PRO 59 6.54 +/- 0.70 83.299% * 17.9168% (0.55 0.02 0.02) = 85.795% kept HN VAL 99 - HG3 PRO 59 9.58 +/- 0.90 12.387% * 17.9168% (0.55 0.02 0.02) = 12.758% HN ALA 103 - HG3 PRO 59 11.39 +/- 0.65 3.837% * 4.3211% (0.13 0.02 0.02) = 0.953% HN ASN 76 - HG3 PRO 59 17.06 +/- 0.64 0.302% * 24.1851% (0.74 0.02 0.02) = 0.420% HN GLU- 109 - HG3 PRO 59 20.23 +/- 2.76 0.142% * 5.4932% (0.17 0.02 0.02) = 0.045% HN GLY 114 - HG3 PRO 59 28.69 +/- 4.27 0.017% * 24.6737% (0.75 0.02 0.02) = 0.024% HN ALA 91 - HG3 PRO 59 27.47 +/- 1.21 0.017% * 5.4932% (0.17 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 20 structures by 1.04 A, eliminated. Peak unassigned. 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) 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) Peak 4131 (1.56, 4.36, 56.28 ppm): 20 chemical-shift based assignments, quality = 0.618, support = 3.43, residual support = 53.4: T HD3 LYS+ 60 - HA LYS+ 60 3.12 +/- 0.91 85.428% * 92.9077% (0.62 3.44 53.40) = 99.943% kept HG13 ILE 29 - HA TRP 51 5.33 +/- 0.21 7.705% * 0.2820% (0.32 0.02 19.38) = 0.027% HG12 ILE 29 - HA TRP 51 5.36 +/- 0.18 5.875% * 0.3483% (0.40 0.02 19.38) = 0.026% HG LEU 17 - HA TRP 51 9.22 +/- 0.22 0.245% * 0.3748% (0.43 0.02 0.02) = 0.001% QG2 THR 24 - HA TRP 51 8.82 +/- 0.42 0.373% * 0.2356% (0.27 0.02 0.02) = 0.001% HB ILE 19 - HA TRP 51 10.94 +/- 0.24 0.089% * 0.3674% (0.42 0.02 0.02) = 0.000% QG2 THR 24 - HA LYS+ 60 11.22 +/- 0.54 0.070% * 0.3309% (0.38 0.02 0.02) = 0.000% QB ALA 42 - HA TRP 51 11.94 +/- 0.25 0.051% * 0.3483% (0.40 0.02 0.02) = 0.000% QB ALA 42 - HA LYS+ 60 12.96 +/- 0.17 0.033% * 0.4893% (0.56 0.02 0.02) = 0.000% T HD3 LYS+ 60 - HA TRP 51 13.09 +/- 1.07 0.027% * 0.3850% (0.44 0.02 0.02) = 0.000% HG12 ILE 29 - HA LYS+ 60 14.62 +/- 0.40 0.016% * 0.4893% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 32 - HA TRP 51 11.70 +/- 0.35 0.061% * 0.1199% (0.14 0.02 0.02) = 0.000% HG13 ILE 29 - HA LYS+ 60 14.63 +/- 0.49 0.015% * 0.3962% (0.45 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 60 18.74 +/- 0.31 0.004% * 0.5161% (0.59 0.02 0.02) = 0.000% HG LEU 17 - HA LYS+ 60 19.01 +/- 0.40 0.003% * 0.5266% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 32 - HA LYS+ 60 19.45 +/- 0.39 0.003% * 0.1684% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 81 - HA TRP 51 23.21 +/- 0.64 0.001% * 0.3884% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 81 - HA LYS+ 60 26.47 +/- 1.06 0.000% * 0.5456% (0.62 0.02 0.02) = 0.000% HB3 LEU 90 - HA TRP 51 24.93 +/- 1.23 0.001% * 0.3244% (0.37 0.02 0.02) = 0.000% HB3 LEU 90 - HA LYS+ 60 34.43 +/- 1.17 0.000% * 0.4557% (0.52 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 4132 (8.84, 1.57, 28.87 ppm): 8 chemical-shift based assignments, quality = 0.63, support = 4.66, residual support = 53.4: * HN LYS+ 60 - HD3 LYS+ 60 3.85 +/- 0.91 68.915% * 99.1479% (0.63 4.66 53.40) = 99.970% kept HN LYS+ 32 - HD3 LYS+ 32 4.63 +/- 0.26 30.874% * 0.0653% (0.10 0.02 32.77) = 0.030% HN ASN 57 - HD3 LYS+ 60 11.37 +/- 1.55 0.137% * 0.2288% (0.34 0.02 0.02) = 0.000% HN LYS+ 60 - HD3 LYS+ 32 17.27 +/- 0.48 0.012% * 0.0949% (0.14 0.02 0.02) = 0.000% HN ASN 57 - HD3 LYS+ 32 16.38 +/- 1.81 0.022% * 0.0511% (0.08 0.02 0.02) = 0.000% HN ILE 68 - HD3 LYS+ 60 17.10 +/- 0.79 0.011% * 0.0975% (0.14 0.02 0.02) = 0.000% HN LYS+ 32 - HD3 LYS+ 60 23.22 +/- 0.71 0.002% * 0.2928% (0.43 0.02 0.02) = 0.000% HN ILE 68 - HD3 LYS+ 32 15.05 +/- 0.80 0.027% * 0.0217% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.659, support = 3.43, residual support = 53.3: * T HA LYS+ 60 - HD3 LYS+ 60 3.12 +/- 0.91 81.325% * 95.7313% (0.66 3.44 53.40) = 99.839% kept HB THR 61 - HD3 LYS+ 60 5.12 +/- 1.44 18.389% * 0.6821% (0.81 0.02 21.26) = 0.161% HA TRP 51 - HD3 LYS+ 32 9.29 +/- 0.54 0.192% * 0.1297% (0.15 0.02 0.02) = 0.000% T HA TRP 51 - HD3 LYS+ 60 13.09 +/- 1.07 0.025% * 0.5812% (0.69 0.02 0.02) = 0.000% HA2 GLY 26 - HD3 LYS+ 60 19.91 +/- 2.50 0.003% * 0.6959% (0.82 0.02 0.02) = 0.000% HA SER 27 - HD3 LYS+ 32 13.85 +/- 0.76 0.018% * 0.1005% (0.12 0.02 0.02) = 0.000% HA2 GLY 26 - HD3 LYS+ 32 15.82 +/- 1.89 0.010% * 0.1553% (0.18 0.02 0.02) = 0.000% HA ALA 37 - HD3 LYS+ 32 14.64 +/- 0.77 0.013% * 0.1067% (0.13 0.02 0.02) = 0.000% HA SER 27 - HD3 LYS+ 60 21.02 +/- 1.34 0.002% * 0.4502% (0.53 0.02 0.02) = 0.000% HA SER 88 - HD3 LYS+ 32 14.93 +/- 1.87 0.013% * 0.0479% (0.06 0.02 0.02) = 0.000% HA LYS+ 60 - HD3 LYS+ 32 17.25 +/- 0.40 0.005% * 0.1243% (0.15 0.02 0.02) = 0.000% HB THR 61 - HD3 LYS+ 32 18.17 +/- 0.44 0.003% * 0.1522% (0.18 0.02 0.02) = 0.000% HA ALA 37 - HD3 LYS+ 60 24.22 +/- 0.91 0.001% * 0.4780% (0.57 0.02 0.02) = 0.000% HA ALA 91 - HD3 LYS+ 32 19.22 +/- 1.10 0.003% * 0.0638% (0.08 0.02 0.02) = 0.000% HA SER 88 - HD3 LYS+ 60 33.00 +/- 1.75 0.000% * 0.2148% (0.25 0.02 0.02) = 0.000% HA ALA 91 - HD3 LYS+ 60 36.08 +/- 0.71 0.000% * 0.2861% (0.34 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 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 = 0.19, support = 3.11, residual support = 26.9: O HN GLU- 64 - HB2 GLU- 64 3.69 +/- 0.44 53.189% * 52.5665% (0.34 5.58 48.28) = 55.760% kept HN THR 61 - HB2 GLU- 64 3.82 +/- 0.74 46.811% * 47.3881% (0.83 2.05 13.06) = 44.240% HN THR 61 - HB3 PRO 86 30.15 +/- 1.24 0.000% * 0.0323% (0.06 0.02 0.02) = 0.000% HN GLU- 64 - HB3 PRO 86 28.43 +/- 1.04 0.000% * 0.0132% (0.02 0.02 0.02) = 0.000% Reference assignment not found: HN GLU- 64 - HB3 GLU- 64 Distance limit 5.50 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 = 0.596, support = 4.35, residual support = 40.0: * O HA GLU- 64 - HB3 GLU- 64 2.95 +/- 0.10 27.386% * 85.4460% (0.72 5.24 48.28) = 82.913% kept O HA GLU- 75 - HB3 GLU- 75 2.55 +/- 0.06 65.783% * 7.2897% (0.32 1.00 29.13) = 16.991% HA PRO 59 - HB3 GLU- 64 4.27 +/- 0.70 6.205% * 0.4144% (0.91 0.02 0.58) = 0.091% HA ASN 76 - HB3 GLU- 75 5.69 +/- 0.07 0.546% * 0.1891% (0.42 0.02 0.02) = 0.004% HA ALA 42 - HB3 GLU- 75 8.86 +/- 0.34 0.039% * 0.0929% (0.20 0.02 0.02) = 0.000% HA SER 49 - HB3 GLU- 64 11.39 +/- 0.45 0.009% * 0.1846% (0.41 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 75 11.83 +/- 0.43 0.007% * 0.1385% (0.31 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 64 15.33 +/- 2.15 0.002% * 0.4400% (0.97 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 64 12.97 +/- 0.61 0.004% * 0.2185% (0.48 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 64 13.97 +/- 0.72 0.003% * 0.2542% (0.56 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 64 15.03 +/- 0.47 0.002% * 0.3431% (0.76 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 64 13.25 +/- 0.64 0.004% * 0.1401% (0.31 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 64 16.97 +/- 2.44 0.001% * 0.3084% (0.68 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 64 17.02 +/- 0.74 0.001% * 0.4449% (0.98 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 75 15.04 +/- 0.52 0.002% * 0.1761% (0.39 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 64 18.15 +/- 1.01 0.001% * 0.3084% (0.68 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 64 16.68 +/- 0.57 0.001% * 0.1531% (0.34 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 75 15.08 +/- 0.38 0.002% * 0.0651% (0.14 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 64 18.31 +/- 2.42 0.001% * 0.1119% (0.25 0.02 0.02) = 0.000% HA SER 49 - HB3 GLU- 75 17.11 +/- 0.33 0.001% * 0.0784% (0.17 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 17.15 +/- 0.64 0.001% * 0.0596% (0.13 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 75 18.33 +/- 0.48 0.000% * 0.0589% (0.13 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 64 24.52 +/- 2.02 0.000% * 0.3084% (0.68 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 75 18.66 +/- 0.29 0.000% * 0.0651% (0.14 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 64 27.27 +/- 1.84 0.000% * 0.4489% (0.99 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 64 22.97 +/- 0.60 0.000% * 0.1531% (0.34 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 75 22.24 +/- 1.16 0.000% * 0.1080% (0.24 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 75 20.53 +/- 0.47 0.000% * 0.0651% (0.14 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 75 23.39 +/- 1.11 0.000% * 0.1310% (0.29 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 75 25.89 +/- 2.40 0.000% * 0.1870% (0.41 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 23.98 +/- 0.67 0.000% * 0.1310% (0.29 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 26.38 +/- 1.39 0.000% * 0.1908% (0.42 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 64 25.07 +/- 0.58 0.000% * 0.1386% (0.31 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 64 38.86 +/- 8.44 0.000% * 0.4400% (0.97 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 64 27.21 +/- 0.56 0.000% * 0.1531% (0.34 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 75 27.83 +/- 2.07 0.000% * 0.1310% (0.29 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 47.84 +/-11.43 0.000% * 0.1870% (0.41 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 75 29.13 +/- 2.57 0.000% * 0.0476% (0.10 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 75 25.84 +/- 0.81 0.000% * 0.0258% (0.06 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 64 43.60 +/-10.73 0.000% * 0.0786% (0.17 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 64 32.18 +/- 1.03 0.000% * 0.0608% (0.13 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 75 52.18 +/-13.93 0.000% * 0.0334% (0.07 0.02 0.02) = 0.000% Distance limit 5.23 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) 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) Peak 4139 (2.28, 3.52, 61.26 ppm): 10 chemical-shift based assignments, quality = 0.829, support = 3.31, residual support = 58.9: * O HB2 LYS+ 44 - HA LYS+ 44 2.67 +/- 0.25 99.705% * 96.0103% (0.83 3.31 58.85) = 99.999% kept HG3 GLU- 75 - HA LYS+ 44 8.48 +/- 0.96 0.126% * 0.5993% (0.86 0.02 0.02) = 0.001% HB VAL 80 - HA LYS+ 44 10.04 +/- 0.72 0.044% * 0.5582% (0.80 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 44 8.75 +/- 0.79 0.123% * 0.1488% (0.21 0.02 0.02) = 0.000% HG3 GLU- 54 - HA LYS+ 44 16.98 +/- 1.63 0.002% * 0.3253% (0.47 0.02 0.02) = 0.000% HG3 GLU- 107 - HA LYS+ 44 22.88 +/- 2.73 0.000% * 0.2747% (0.39 0.02 0.02) = 0.000% HB3 PRO 112 - HA LYS+ 44 30.52 +/- 5.04 0.000% * 0.6559% (0.94 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 44 30.16 +/- 4.71 0.000% * 0.6423% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA LYS+ 44 40.38 +/- 8.74 0.000% * 0.5993% (0.86 0.02 0.02) = 0.000% HB3 PRO 116 - HA LYS+ 44 38.17 +/- 7.51 0.000% * 0.1858% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4140 (3.48, 2.28, 33.13 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HA VAL 80 - HB2 LYS+ 44 11.87 +/- 0.60 75.150% * 7.3928% (0.12 0.02 0.02) = 41.116% HA1 GLY 30 - HB2 LYS+ 44 17.28 +/- 0.48 8.136% * 47.3843% (0.80 0.02 0.02) = 28.530% HA1 GLY 71 - HB2 LYS+ 44 16.15 +/- 0.75 12.407% * 26.5894% (0.45 0.02 0.02) = 24.415% HD3 PRO 31 - HB2 LYS+ 44 19.18 +/- 0.49 4.307% * 18.6334% (0.31 0.02 0.02) = 5.939% Reference assignment not found: HA LYS+ 44 - HB2 LYS+ 44 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 = 4.06, residual support = 58.8: * O HG3 LYS+ 44 - HB3 LYS+ 44 2.66 +/- 0.22 82.541% * 97.6919% (0.88 4.06 58.85) = 99.911% kept QG2 VAL 65 - HB3 LYS+ 44 4.33 +/- 0.88 11.058% * 0.4315% (0.79 0.02 0.02) = 0.059% QG1 VAL 40 - HB3 LYS+ 44 4.54 +/- 0.94 5.762% * 0.3852% (0.71 0.02 2.32) = 0.028% HG3 LYS+ 66 - HB3 LYS+ 44 7.44 +/- 0.90 0.248% * 0.4811% (0.88 0.02 0.02) = 0.001% QG2 ILE 48 - HB3 LYS+ 44 7.62 +/- 0.66 0.226% * 0.2694% (0.49 0.02 0.02) = 0.001% QD1 ILE 68 - HB3 LYS+ 44 9.50 +/- 1.02 0.057% * 0.4019% (0.74 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 44 9.03 +/- 1.02 0.067% * 0.1806% (0.33 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LYS+ 44 9.96 +/- 0.82 0.042% * 0.1585% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.0, residual support = 58.9: * O T HA LYS+ 44 - HB3 LYS+ 44 2.73 +/- 0.27 99.997% * 98.0197% (0.20 4.00 58.85) = 100.000% kept HA1 GLY 30 - HB3 LYS+ 44 17.19 +/- 0.56 0.002% * 1.6823% (0.67 0.02 0.02) = 0.000% HA1 GLY 26 - HB3 LYS+ 44 17.40 +/- 1.06 0.002% * 0.2979% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.31, residual support = 58.9: * O HB3 LYS+ 44 - HB2 LYS+ 44 1.75 +/- 0.00 99.753% * 96.9827% (0.77 3.31 58.85) = 99.999% kept HG13 ILE 48 - HB2 LYS+ 44 5.21 +/- 0.56 0.181% * 0.4816% (0.63 0.02 0.02) = 0.001% HB3 LEU 67 - HB2 LYS+ 44 6.63 +/- 0.64 0.043% * 0.6632% (0.87 0.02 0.02) = 0.000% HG2 PRO 59 - HB2 LYS+ 44 7.67 +/- 0.78 0.018% * 0.3412% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 LYS+ 44 9.42 +/- 0.64 0.005% * 0.3412% (0.45 0.02 0.02) = 0.000% HG3 PRO 52 - HB2 LYS+ 44 14.35 +/- 0.52 0.000% * 0.6287% (0.83 0.02 0.02) = 0.000% QB ALA 70 - HB2 LYS+ 44 14.26 +/- 0.47 0.000% * 0.5614% (0.74 0.02 0.02) = 0.000% Distance limit 4.73 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 = 0.921, support = 3.54, residual support = 58.7: * O HG3 LYS+ 44 - HB2 LYS+ 44 2.93 +/- 0.21 72.527% * 97.3625% (0.92 3.54 58.85) = 99.812% kept QG2 VAL 65 - HB2 LYS+ 44 3.98 +/- 0.85 23.314% * 0.4930% (0.83 0.02 0.02) = 0.162% QG1 VAL 40 - HB2 LYS+ 44 5.00 +/- 0.41 3.094% * 0.4402% (0.74 0.02 2.32) = 0.019% HG3 LYS+ 66 - HB2 LYS+ 44 7.23 +/- 0.93 0.468% * 0.5498% (0.92 0.02 0.02) = 0.004% QG2 ILE 48 - HB2 LYS+ 44 7.20 +/- 0.46 0.376% * 0.3079% (0.52 0.02 0.02) = 0.002% QD1 ILE 68 - HB2 LYS+ 44 9.47 +/- 0.99 0.081% * 0.4592% (0.77 0.02 0.02) = 0.001% HG LEU 74 - HB2 LYS+ 44 9.44 +/- 0.66 0.067% * 0.2063% (0.35 0.02 0.02) = 0.000% QG2 ILE 101 - HB2 LYS+ 44 9.47 +/- 0.77 0.073% * 0.1811% (0.30 0.02 0.02) = 0.000% Distance limit 5.25 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 = 0.65, support = 4.23, residual support = 34.3: HG13 ILE 48 - HB VAL 47 4.43 +/- 0.46 43.986% * 94.2074% (0.65 4.25 34.53) = 99.468% kept HB3 LEU 67 - HB3 GLU- 75 5.23 +/- 0.33 17.523% * 0.3834% (0.57 0.02 0.46) = 0.161% * HB3 LYS+ 44 - HB VAL 47 5.60 +/- 0.57 11.270% * 0.5393% (0.79 0.02 19.26) = 0.146% HG2 PRO 59 - HB VAL 47 5.50 +/- 0.77 13.856% * 0.3143% (0.46 0.02 0.02) = 0.105% HB3 LYS+ 44 - HB3 GLU- 75 5.93 +/- 0.72 9.573% * 0.3386% (0.50 0.02 0.02) = 0.078% HB3 LEU 67 - HB VAL 47 7.66 +/- 0.55 1.730% * 0.6108% (0.90 0.02 0.02) = 0.025% HG3 PRO 52 - HB VAL 47 9.17 +/- 0.72 0.763% * 0.5791% (0.85 0.02 0.02) = 0.011% HG3 LYS+ 60 - HB VAL 47 10.90 +/- 0.84 0.195% * 0.3143% (0.46 0.02 0.02) = 0.001% QB ALA 70 - HB3 GLU- 75 11.10 +/- 0.27 0.178% * 0.3246% (0.48 0.02 0.02) = 0.001% HG3 PRO 52 - HB2 GLU- 56 10.11 +/- 0.97 0.341% * 0.1457% (0.21 0.02 0.02) = 0.001% HG13 ILE 48 - HB3 GLU- 75 11.33 +/- 0.41 0.159% * 0.2784% (0.41 0.02 0.02) = 0.001% QB ALA 70 - HB VAL 47 14.29 +/- 0.34 0.041% * 0.5170% (0.76 0.02 0.02) = 0.001% HG2 PRO 59 - HB2 GLU- 56 11.13 +/- 0.79 0.183% * 0.0791% (0.12 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 GLU- 75 13.17 +/- 0.48 0.064% * 0.1973% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB3 GLU- 75 14.63 +/- 0.54 0.034% * 0.1973% (0.29 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 GLU- 56 14.00 +/- 0.93 0.048% * 0.1116% (0.16 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 75 18.27 +/- 0.56 0.009% * 0.3635% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 GLU- 56 15.10 +/- 0.95 0.031% * 0.0791% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 GLU- 56 18.49 +/- 1.20 0.009% * 0.1357% (0.20 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 GLU- 56 19.81 +/- 1.21 0.006% * 0.1536% (0.23 0.02 0.02) = 0.000% QB ALA 70 - HB2 GLU- 56 22.42 +/- 1.78 0.003% * 0.1300% (0.19 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 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) 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 = 0.83, support = 3.97, residual support = 129.1: O T HB3 LEU 67 - QD2 LEU 67 2.25 +/- 0.11 98.282% * 97.5177% (0.83 3.97 129.12) = 99.990% kept HB3 LYS+ 44 - QD2 LEU 67 5.03 +/- 0.85 1.536% * 0.5566% (0.94 0.02 0.02) = 0.009% QB ALA 70 - QD2 LEU 67 7.83 +/- 0.24 0.058% * 0.5432% (0.92 0.02 0.02) = 0.000% HG13 ILE 48 - QD2 LEU 67 7.92 +/- 0.26 0.054% * 0.3096% (0.52 0.02 0.02) = 0.000% HG2 PRO 59 - QD2 LEU 67 8.70 +/- 0.33 0.032% * 0.2007% (0.34 0.02 0.02) = 0.000% T HG3 PRO 52 - QD2 LEU 67 10.16 +/- 0.61 0.013% * 0.4497% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 72 - QD2 LEU 67 9.35 +/- 0.31 0.020% * 0.0908% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD2 LEU 67 12.55 +/- 0.40 0.003% * 0.2007% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 108 - QD2 LEU 67 24.21 +/- 2.28 0.000% * 0.1310% (0.22 0.02 0.02) = 0.000% Reference assignment not found: HB3 LYS+ 44 - HD3 LYS+ 44 Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 4151 (0.93, 4.23, 55.11 ppm): 14 chemical-shift based assignments, quality = 0.0722, support = 0.0136, residual support = 0.0136: QG2 VAL 62 - HA ALA 42 5.07 +/- 0.46 71.246% * 6.0324% (0.11 0.02 0.02) = 68.075% kept QG2 VAL 80 - HA ALA 42 6.77 +/- 0.20 12.808% * 11.7235% (0.21 0.02 0.42) = 23.783% QG2 VAL 40 - HA ALA 42 7.45 +/- 0.04 7.456% * 2.4526% (0.04 0.02 0.02) = 2.896% QG1 VAL 47 - HA ALA 42 8.18 +/- 0.54 4.478% * 3.0903% (0.05 0.02 0.02) = 2.192% QD1 LEU 67 - HA ALA 42 9.12 +/- 0.50 2.249% * 3.8251% (0.07 0.02 0.02) = 1.363% QG2 ILE 29 - HA ALA 42 10.38 +/- 0.35 1.039% * 4.2274% (0.07 0.02 0.02) = 0.696% QD1 LEU 17 - HA ALA 42 13.37 +/- 0.24 0.223% * 10.7502% (0.19 0.02 0.02) = 0.380% HG12 ILE 68 - HA ALA 42 14.96 +/- 0.35 0.111% * 12.3932% (0.22 0.02 0.02) = 0.217% QG2 VAL 73 - HA ALA 42 13.26 +/- 0.35 0.233% * 4.6513% (0.08 0.02 0.02) = 0.172% QG1 VAL 105 - HA ALA 42 16.55 +/- 1.99 0.078% * 10.3517% (0.18 0.02 0.02) = 0.128% QG2 VAL 105 - HA ALA 42 18.18 +/- 2.11 0.047% * 11.1146% (0.20 0.02 0.02) = 0.082% QG2 VAL 87 - HA ALA 42 18.79 +/- 0.59 0.030% * 2.4526% (0.04 0.02 0.02) = 0.012% HG3 LYS+ 110 - HA ALA 42 31.48 +/- 4.67 0.002% * 12.2836% (0.22 0.02 0.02) = 0.004% HG3 LYS+ 117 - HA ALA 42 42.92 +/- 8.58 0.000% * 4.6513% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 4152 (2.22, 4.23, 55.13 ppm): 14 chemical-shift based assignments, quality = 0.181, support = 2.25, residual support = 15.7: * T HB3 GLU- 45 - HA ALA 42 3.11 +/- 0.60 99.615% * 88.5388% (0.18 2.25 15.68) = 99.995% kept T HB2 GLU- 50 - HA ALA 42 9.02 +/- 0.36 0.281% * 1.0577% (0.24 0.02 0.02) = 0.003% HG3 MET 97 - HA ALA 42 11.88 +/- 0.89 0.069% * 0.9571% (0.22 0.02 0.02) = 0.001% HA1 GLY 58 - HA ALA 42 15.84 +/- 0.84 0.010% * 0.9571% (0.22 0.02 0.02) = 0.000% HG3 GLU- 18 - HA ALA 42 16.09 +/- 0.46 0.009% * 1.1058% (0.25 0.02 0.02) = 0.000% HB2 PRO 52 - HA ALA 42 17.19 +/- 0.25 0.006% * 1.1357% (0.26 0.02 0.02) = 0.000% HG3 GLN 102 - HA ALA 42 18.30 +/- 1.55 0.004% * 1.1433% (0.26 0.02 0.02) = 0.000% HG3 GLN 16 - HA ALA 42 20.71 +/- 1.05 0.002% * 0.6950% (0.16 0.02 0.02) = 0.000% T HG3 GLU- 10 - HA ALA 42 21.41 +/- 1.15 0.002% * 0.6487% (0.15 0.02 0.02) = 0.000% HB3 ASN 15 - HA ALA 42 23.63 +/- 1.01 0.001% * 0.4711% (0.11 0.02 0.02) = 0.000% T HG3 GLU- 109 - HA ALA 42 28.29 +/- 3.55 0.000% * 1.1357% (0.26 0.02 0.02) = 0.000% HG2 PRO 112 - HA ALA 42 32.90 +/- 4.98 0.000% * 1.1456% (0.26 0.02 0.02) = 0.000% HG3 MET 126 - HA ALA 42 60.57 +/-14.66 0.000% * 0.8320% (0.19 0.02 0.02) = 0.000% HG2 MET 126 - HA ALA 42 60.66 +/-14.86 0.000% * 0.1768% (0.04 0.02 0.02) = 0.000% Distance limit 5.05 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) Peak 4154 (1.16, 1.62, 25.80 ppm): 5 chemical-shift based assignments, quality = 0.7, support = 4.97, residual support = 195.2: * O T HB2 LEU 43 - HG LEU 43 2.57 +/- 0.24 99.735% * 98.7573% (0.70 4.97 195.23) = 99.999% kept T HB2 LEU 74 - HG LEU 43 7.43 +/- 0.48 0.187% * 0.2495% (0.44 0.02 0.02) = 0.000% QB ALA 33 - HG LEU 43 8.98 +/- 0.27 0.066% * 0.2164% (0.38 0.02 0.02) = 0.000% HG3 PRO 59 - HG LEU 43 12.21 +/- 0.78 0.012% * 0.4078% (0.72 0.02 0.02) = 0.000% QG2 THR 106 - HG LEU 43 23.16 +/- 1.75 0.000% * 0.3690% (0.65 0.02 0.02) = 0.000% Distance limit 5.33 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 = 6.84, residual support = 39.3: * HN ILE 19 - HB3 GLU- 18 2.38 +/- 0.36 99.962% * 99.8852% (0.10 6.84 39.33) = 100.000% kept HN MET 97 - HB3 GLU- 18 9.53 +/- 0.48 0.038% * 0.1148% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4156 (1.40, 1.40, 25.25 ppm): 14 chemical-shift based assignments, quality = 0.0199, support = 0.02, residual support = 1.0: O HD3 LYS+ 113 - HG3 LYS+ 113 2.89 +/- 0.13 99.998% * 2.4318% (0.02 0.02 1.00) = 99.994% kept HG13 ILE 100 - HG3 LYS+ 113 32.40 +/- 6.54 0.001% * 13.6104% (0.11 0.02 0.02) = 0.003% HG13 ILE 68 - HG3 LYS+ 113 34.64 +/- 6.75 0.000% * 7.3054% (0.06 0.02 0.02) = 0.001% HG LEU 67 - HG3 LYS+ 113 34.72 +/- 5.47 0.000% * 13.4004% (0.11 0.02 0.02) = 0.001% HG3 LYS+ 55 - HG3 LYS+ 113 26.12 +/- 4.55 0.000% * 2.1424% (0.02 0.02 0.02) = 0.000% QB ALA 93 - HG3 LYS+ 113 40.33 +/- 5.91 0.000% * 13.6104% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 LYS+ 113 38.21 +/- 5.86 0.000% * 12.8178% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 44 - HG3 LYS+ 113 32.92 +/- 4.70 0.000% * 5.7085% (0.05 0.02 0.02) = 0.000% QB ALA 37 - HG3 LYS+ 113 35.82 +/- 4.52 0.000% * 11.5981% (0.09 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 113 34.15 +/- 4.83 0.000% * 4.7364% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG3 LYS+ 113 35.64 +/- 6.59 0.000% * 2.1424% (0.02 0.02 0.02) = 0.000% QG2 THR 38 - HG3 LYS+ 113 31.69 +/- 3.98 0.000% * 3.4624% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG3 LYS+ 113 43.93 +/- 7.69 0.000% * 2.7479% (0.02 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 113 41.81 +/- 5.47 0.000% * 4.2857% (0.03 0.02 0.02) = 0.000% Reference assignment not found: HG3 LYS+ 55 - HG3 LYS+ 55 Distance limit 2.40 A violated in 20 structures by 0.49 A, eliminated. Peak unassigned. Peak 4159 (4.25, 1.98, 30.81 ppm): 105 chemical-shift based assignments, quality = 0.657, support = 3.86, residual support = 35.7: * O HA GLU- 56 - HB3 GLU- 56 2.55 +/- 0.20 36.535% * 87.3440% (0.66 3.87 35.76) = 99.900% kept O HA GLU- 75 - HB2 GLU- 75 3.01 +/- 0.17 13.989% * 0.1018% (0.15 0.02 29.13) = 0.045% O HA GLU- 109 - HB3 GLU- 109 2.57 +/- 0.25 36.063% * 0.0366% (0.05 0.02 11.32) = 0.041% HA ASN 76 - HB2 GLU- 75 4.45 +/- 0.21 1.299% * 0.1171% (0.17 0.02 0.02) = 0.005% HA ARG+ 84 - HB2 GLU- 18 3.82 +/- 1.17 10.003% * 0.0116% (0.02 0.02 0.50) = 0.004% HA GLU- 54 - HB3 GLU- 56 6.66 +/- 1.10 0.232% * 0.3724% (0.54 0.02 0.02) = 0.003% HA LYS+ 108 - HB3 GLU- 109 5.31 +/- 0.36 0.471% * 0.1182% (0.17 0.02 9.46) = 0.002% HA GLU- 107 - HB3 GLU- 109 8.10 +/- 1.03 0.053% * 0.2088% (0.30 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 56 9.21 +/- 1.84 0.029% * 0.2949% (0.43 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 18 5.81 +/- 1.79 0.672% * 0.0116% (0.02 0.02 0.02) = 0.000% HA VAL 94 - HB2 GLU- 18 5.52 +/- 0.66 0.416% * 0.0106% (0.02 0.02 0.02) = 0.000% HA ALA 11 - HB2 HIS+ 14 8.19 +/- 1.01 0.052% * 0.0586% (0.09 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 56 11.36 +/- 0.66 0.005% * 0.5494% (0.80 0.02 0.02) = 0.000% HA SER 49 - HB3 GLU- 56 11.71 +/- 2.80 0.010% * 0.2030% (0.30 0.02 0.02) = 0.000% HA GLU- 10 - HB2 HIS+ 14 8.69 +/- 1.79 0.053% * 0.0339% (0.05 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 56 13.98 +/- 3.05 0.003% * 0.1917% (0.28 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 18 10.74 +/- 2.43 0.026% * 0.0147% (0.02 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 75 11.87 +/- 0.55 0.004% * 0.0980% (0.14 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 75 10.32 +/- 0.54 0.008% * 0.0440% (0.06 0.02 0.02) = 0.000% HA VAL 94 - HB2 HIS+ 14 11.76 +/- 2.48 0.013% * 0.0246% (0.04 0.02 0.02) = 0.000% HA LEU 90 - HB2 HIS+ 14 10.85 +/- 2.91 0.028% * 0.0118% (0.02 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 56 19.83 +/- 4.44 0.000% * 0.6578% (0.96 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 56 19.83 +/- 4.95 0.001% * 0.3724% (0.54 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 56 16.77 +/- 0.97 0.000% * 0.5494% (0.80 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 56 18.41 +/- 4.01 0.001% * 0.3724% (0.54 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 56 19.84 +/- 3.65 0.000% * 0.6448% (0.94 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 18 13.04 +/- 2.33 0.006% * 0.0254% (0.04 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 109 17.85 +/- 3.01 0.001% * 0.1744% (0.25 0.02 0.02) = 0.000% HA LEU 90 - HB2 GLU- 18 9.44 +/- 0.88 0.015% * 0.0051% (0.01 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 109 19.65 +/- 4.28 0.001% * 0.1434% (0.21 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 75 15.67 +/- 0.61 0.001% * 0.0980% (0.14 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 56 20.34 +/- 4.45 0.001% * 0.1152% (0.17 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 109 19.78 +/- 2.58 0.000% * 0.1744% (0.25 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 HIS+ 14 14.96 +/- 2.37 0.002% * 0.0268% (0.04 0.02 0.02) = 0.000% HA SER 85 - HB2 HIS+ 14 15.36 +/- 2.80 0.001% * 0.0268% (0.04 0.02 0.02) = 0.000% HA SER 49 - HB3 GLU- 109 22.10 +/- 5.26 0.001% * 0.0644% (0.09 0.02 0.02) = 0.000% HA PRO 52 - HB2 HIS+ 14 15.85 +/- 2.07 0.001% * 0.0268% (0.04 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 75 16.36 +/- 0.34 0.001% * 0.0526% (0.08 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 56 21.36 +/- 1.37 0.000% * 0.2469% (0.36 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 56 25.64 +/- 0.81 0.000% * 0.5706% (0.83 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 56 36.65 +/- 9.01 0.000% * 0.6578% (0.96 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 109 24.28 +/- 5.36 0.000% * 0.0608% (0.09 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 56 28.56 +/- 1.14 0.000% * 0.6563% (0.96 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 56 25.14 +/- 1.34 0.000% * 0.2949% (0.43 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 56 24.98 +/- 1.08 0.000% * 0.2704% (0.39 0.02 0.02) = 0.000% HA GLU- 54 - HB2 HIS+ 14 18.41 +/- 1.89 0.000% * 0.0339% (0.05 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 75 18.40 +/- 0.49 0.000% * 0.0362% (0.05 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 109 24.42 +/- 4.09 0.000% * 0.1182% (0.17 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 18 16.99 +/- 0.39 0.000% * 0.0225% (0.03 0.02 0.02) = 0.000% HA VAL 94 - HB2 GLU- 75 19.44 +/- 0.44 0.000% * 0.0482% (0.07 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 75 19.81 +/- 0.25 0.000% * 0.0526% (0.08 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 18.55 +/- 0.79 0.000% * 0.0342% (0.05 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 18 15.72 +/- 0.85 0.001% * 0.0116% (0.02 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 18 15.29 +/- 0.74 0.001% * 0.0097% (0.01 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 109 27.21 +/- 3.64 0.000% * 0.2088% (0.30 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 75 25.80 +/- 2.74 0.000% * 0.1173% (0.17 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 109 25.93 +/- 4.37 0.000% * 0.0936% (0.14 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 75 23.22 +/- 1.09 0.000% * 0.0806% (0.12 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 56 28.87 +/- 1.37 0.000% * 0.2949% (0.43 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 75 21.85 +/- 0.48 0.000% * 0.0526% (0.08 0.02 0.02) = 0.000% HA GLU- 56 - HB2 HIS+ 14 22.85 +/- 2.29 0.000% * 0.0411% (0.06 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 18 20.68 +/- 0.43 0.000% * 0.0258% (0.04 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 75 24.75 +/- 1.20 0.000% * 0.0664% (0.10 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 18 17.34 +/- 1.20 0.000% * 0.0075% (0.01 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 75 25.01 +/- 0.70 0.000% * 0.0664% (0.10 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 75 27.72 +/- 1.42 0.000% * 0.1150% (0.17 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 109 33.48 +/- 4.02 0.000% * 0.2083% (0.30 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 56 41.69 +/-10.73 0.000% * 0.1640% (0.24 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 109 32.05 +/- 3.44 0.000% * 0.1811% (0.26 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 18 18.55 +/- 1.05 0.000% * 0.0080% (0.01 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 109 28.86 +/- 3.68 0.000% * 0.0784% (0.11 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 18 20.78 +/- 0.68 0.000% * 0.0147% (0.02 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 56 29.91 +/- 1.76 0.000% * 0.1302% (0.19 0.02 0.02) = 0.000% HB3 SER 49 - HB2 HIS+ 14 22.22 +/- 2.44 0.000% * 0.0174% (0.03 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 75 27.84 +/- 2.30 0.000% * 0.0664% (0.10 0.02 0.02) = 0.000% HA SER 49 - HB2 HIS+ 14 22.73 +/- 2.26 0.000% * 0.0185% (0.03 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 18 22.66 +/- 0.93 0.000% * 0.0216% (0.03 0.02 0.02) = 0.000% HA GLU- 75 - HB2 HIS+ 14 26.89 +/- 2.03 0.000% * 0.0519% (0.08 0.02 0.02) = 0.000% HA PRO 59 - HB2 HIS+ 14 26.79 +/- 1.64 0.000% * 0.0499% (0.07 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 18 22.83 +/- 1.73 0.000% * 0.0178% (0.03 0.02 0.02) = 0.000% HA ALA 42 - HB2 HIS+ 14 24.59 +/- 2.40 0.000% * 0.0224% (0.03 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 18 24.06 +/- 0.63 0.000% * 0.0216% (0.03 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 75 48.09 +/-11.83 0.000% * 0.1173% (0.17 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 109 37.15 +/- 4.50 0.000% * 0.2046% (0.30 0.02 0.02) = 0.000% HA ASN 76 - HB2 HIS+ 14 30.23 +/- 2.07 0.000% * 0.0597% (0.09 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 109 35.39 +/- 4.95 0.000% * 0.1182% (0.17 0.02 0.02) = 0.000% HA GLU- 64 - HB2 HIS+ 14 29.76 +/- 1.54 0.000% * 0.0499% (0.07 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 109 33.25 +/- 4.55 0.000% * 0.0521% (0.08 0.02 0.02) = 0.000% HA LEU 90 - HB2 GLU- 75 27.07 +/- 0.69 0.000% * 0.0232% (0.03 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 109 38.04 +/- 3.79 0.000% * 0.0936% (0.14 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 75 29.23 +/- 2.80 0.000% * 0.0205% (0.03 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 109 39.23 +/- 3.79 0.000% * 0.0858% (0.12 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 109 42.04 +/- 3.97 0.000% * 0.0936% (0.14 0.02 0.02) = 0.000% HA GLU- 107 - HB2 HIS+ 14 39.24 +/- 2.47 0.000% * 0.0598% (0.09 0.02 0.02) = 0.000% HA VAL 122 - HB2 GLU- 75 52.43 +/-14.27 0.000% * 0.0293% (0.04 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 18 35.89 +/- 2.54 0.000% * 0.0259% (0.04 0.02 0.02) = 0.000% HA ASN 119 - HB2 HIS+ 14 53.54 +/-11.70 0.000% * 0.0598% (0.09 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 HIS+ 14 39.87 +/- 3.51 0.000% * 0.0339% (0.05 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 18 36.95 +/- 2.79 0.000% * 0.0147% (0.02 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 109 45.21 +/- 3.78 0.000% * 0.0413% (0.06 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 18 52.88 +/-10.71 0.000% * 0.0259% (0.04 0.02 0.02) = 0.000% HA VAL 122 - HB2 HIS+ 14 57.90 +/-13.97 0.000% * 0.0149% (0.02 0.02 0.02) = 0.000% HA GLU- 109 - HB2 HIS+ 14 40.32 +/- 3.47 0.000% * 0.0105% (0.02 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 18 37.53 +/- 3.13 0.000% * 0.0045% (0.01 0.02 0.02) = 0.000% HA VAL 122 - HB2 GLU- 18 57.17 +/-13.28 0.000% * 0.0065% (0.01 0.02 0.02) = 0.000% Distance limit 4.16 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) 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) Peak 4162 (8.78, 4.27, 57.06 ppm): 36 chemical-shift based assignments, quality = 0.172, support = 0.0112, residual support = 0.0112: HN THR 95 - HA ARG+ 84 4.66 +/- 0.34 51.896% * 2.3997% (0.31 0.02 0.02) = 56.190% kept HN THR 95 - HA SER 85 6.69 +/- 0.52 6.079% * 6.9541% (0.89 0.02 0.02) = 19.074% HN PHE 34 - HA ARG+ 84 5.24 +/- 0.61 29.745% * 1.0759% (0.14 0.02 0.02) = 14.439% HN VAL 62 - HA GLU- 64 7.44 +/- 0.28 3.037% * 1.9017% (0.24 0.02 5.22) = 2.606% HN SER 69 - HA GLU- 75 9.25 +/- 0.18 0.804% * 6.8262% (0.87 0.02 0.02) = 2.476% HN PHE 34 - HA SER 85 8.32 +/- 0.66 1.629% * 3.1178% (0.40 0.02 0.02) = 2.292% HN THR 95 - HA GLU- 10 11.82 +/- 2.37 2.757% * 1.3513% (0.17 0.02 0.02) = 1.681% HN PHE 34 - HA ASP- 36 7.35 +/- 0.14 3.164% * 0.2949% (0.04 0.02 0.02) = 0.421% HN VAL 62 - HA GLU- 75 12.30 +/- 0.45 0.146% * 2.0064% (0.26 0.02 0.02) = 0.132% HN SER 69 - HA GLU- 64 15.26 +/- 0.20 0.040% * 6.4703% (0.82 0.02 0.02) = 0.115% HN SER 69 - HA ARG+ 84 13.03 +/- 0.53 0.102% * 2.2700% (0.29 0.02 0.02) = 0.105% HN THR 95 - HA GLU- 75 15.96 +/- 0.48 0.031% * 7.2162% (0.92 0.02 0.02) = 0.102% HN SER 69 - HA SER 85 16.03 +/- 0.46 0.029% * 6.5783% (0.84 0.02 0.02) = 0.087% HN PHE 34 - HA GLU- 75 14.79 +/- 0.33 0.048% * 3.2352% (0.41 0.02 0.02) = 0.071% HN PHE 34 - HA GLU- 10 12.93 +/- 2.00 0.201% * 0.6058% (0.08 0.02 0.02) = 0.055% HN THR 95 - HA ASP- 36 12.22 +/- 0.59 0.154% * 0.6578% (0.08 0.02 0.02) = 0.046% HN VAL 62 - HA GLU- 56 16.92 +/- 1.18 0.023% * 2.1762% (0.28 0.02 0.02) = 0.023% HN SER 69 - HA GLU- 56 22.29 +/- 1.03 0.004% * 7.4040% (0.94 0.02 0.02) = 0.014% HN THR 95 - HA GLU- 56 22.84 +/- 1.71 0.004% * 7.8269% (1.00 0.02 0.02) = 0.014% HN THR 95 - HA GLU- 64 22.88 +/- 0.27 0.003% * 6.8399% (0.87 0.02 0.02) = 0.011% HN SER 69 - HA ASP- 36 15.56 +/- 0.47 0.035% * 0.6222% (0.08 0.02 0.02) = 0.010% HN PHE 34 - HA GLU- 56 22.00 +/- 2.29 0.005% * 3.5091% (0.45 0.02 0.02) = 0.009% HN PHE 34 - HA GLU- 64 22.12 +/- 0.30 0.004% * 3.0665% (0.39 0.02 0.02) = 0.006% HN SER 69 - HA GLU- 10 20.36 +/- 1.71 0.009% * 1.2783% (0.16 0.02 0.02) = 0.005% HN VAL 62 - HA GLU- 107 19.30 +/- 2.72 0.013% * 0.7738% (0.10 0.02 0.02) = 0.005% HN SER 69 - HA GLU- 107 28.21 +/- 3.39 0.003% * 2.6326% (0.34 0.02 0.02) = 0.003% HN VAL 62 - HA ARG+ 84 20.89 +/- 0.62 0.006% * 0.6672% (0.09 0.02 0.02) = 0.002% HN VAL 62 - HA SER 85 25.03 +/- 0.60 0.002% * 1.9335% (0.25 0.02 0.02) = 0.002% HN VAL 62 - HA LYS+ 108 20.82 +/- 3.09 0.009% * 0.3869% (0.05 0.02 0.02) = 0.002% HN VAL 62 - HA ASP- 36 18.97 +/- 0.42 0.011% * 0.1829% (0.02 0.02 0.02) = 0.001% HN SER 69 - HA LYS+ 108 30.11 +/- 3.12 0.001% * 1.3165% (0.17 0.02 0.02) = 0.001% HN VAL 62 - HA GLU- 10 24.47 +/- 1.24 0.002% * 0.3757% (0.05 0.02 0.02) = 0.000% HN THR 95 - HA GLU- 107 34.93 +/- 2.57 0.000% * 2.7830% (0.35 0.02 0.02) = 0.000% HN PHE 34 - HA GLU- 107 34.09 +/- 2.51 0.000% * 1.2477% (0.16 0.02 0.02) = 0.000% HN THR 95 - HA LYS+ 108 36.19 +/- 2.70 0.000% * 1.3917% (0.18 0.02 0.02) = 0.000% HN PHE 34 - HA LYS+ 108 35.17 +/- 2.89 0.000% * 0.6239% (0.08 0.02 0.02) = 0.000% Reference assignment not found: HN GLU- 56 - HA GLU- 56 Distance limit 4.46 A violated in 10 structures by 0.25 A, eliminated. Peak unassigned. 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) HA SER 85 - HA SER 85 (0.84) HA GLU- 64 - HA GLU- 64 (0.82) HA ARG+ 84 - HA ARG+ 84 (0.29) HA GLU- 107 - HA GLU- 107 (0.23) HA LYS+ 108 - HA LYS+ 108 (0.02) HA GLU- 10 - HA GLU- 10 (0.02) HA ASP- 36 - HA ASP- 36 (0.01) Peak 4164 (2.13, 4.27, 57.06 ppm): 99 chemical-shift based assignments, quality = 0.555, support = 2.81, residual support = 26.0: * O T HB2 GLU- 56 - HA GLU- 56 2.72 +/- 0.23 40.619% * 66.9790% (0.76 3.87 35.76) = 72.784% kept O T HB3 GLU- 75 - HA GLU- 75 2.55 +/- 0.06 57.373% * 17.7273% (0.78 1.00 29.13) = 27.209% HB VAL 87 - HA SER 85 6.77 +/- 0.48 0.190% * 0.2925% (0.64 0.02 4.81) = 0.001% HB2 ASP- 28 - HA GLU- 10 6.81 +/- 1.99 0.578% * 0.0679% (0.15 0.02 0.02) = 0.001% HB VAL 105 - HA GLU- 107 6.84 +/- 0.86 0.219% * 0.1525% (0.34 0.02 0.02) = 0.001% HB3 LYS+ 78 - HA GLU- 75 6.72 +/- 0.38 0.188% * 0.1719% (0.38 0.02 0.02) = 0.001% HB VAL 65 - HA GLU- 64 5.69 +/- 0.18 0.479% * 0.0611% (0.13 0.02 32.98) = 0.001% HB VAL 105 - HA GLU- 64 9.59 +/- 1.47 0.039% * 0.3748% (0.82 0.02 0.02) = 0.000% HB3 LEU 43 - HA GLU- 75 8.65 +/- 0.71 0.047% * 0.2035% (0.45 0.02 0.02) = 0.000% HG2 GLU- 45 - HA GLU- 75 10.16 +/- 0.37 0.015% * 0.4180% (0.92 0.02 0.02) = 0.000% HB VAL 105 - HA LYS+ 108 8.80 +/- 1.51 0.075% * 0.0763% (0.17 0.02 0.02) = 0.000% HG2 GLU- 45 - HA GLU- 64 11.41 +/- 0.93 0.008% * 0.3962% (0.87 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 64 11.83 +/- 0.43 0.006% * 0.3361% (0.74 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 108 12.57 +/- 2.47 0.019% * 0.0723% (0.16 0.02 0.02) = 0.000% T HB VAL 47 - HA GLU- 64 10.75 +/- 0.83 0.011% * 0.1102% (0.24 0.02 0.02) = 0.000% HB VAL 87 - HA ARG+ 84 10.82 +/- 0.50 0.011% * 0.1009% (0.22 0.02 0.02) = 0.000% HB3 LEU 43 - HA ARG+ 84 10.32 +/- 0.67 0.014% * 0.0677% (0.15 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 56 16.37 +/- 3.95 0.002% * 0.4289% (0.94 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 15.22 +/- 3.06 0.005% * 0.1445% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA ARG+ 84 10.59 +/- 0.24 0.011% * 0.0571% (0.13 0.02 0.02) = 0.000% T HB VAL 47 - HA GLU- 75 12.01 +/- 0.61 0.005% * 0.1162% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA SER 85 12.80 +/- 0.60 0.004% * 0.1656% (0.36 0.02 0.02) = 0.000% HB2 ASP- 28 - HA ARG+ 84 12.24 +/- 0.70 0.005% * 0.1206% (0.27 0.02 0.02) = 0.000% HB2 ASP- 28 - HA GLU- 56 15.27 +/- 1.46 0.001% * 0.3933% (0.86 0.02 0.02) = 0.000% HB3 LEU 43 - HA GLU- 64 13.45 +/- 0.38 0.003% * 0.1929% (0.42 0.02 0.02) = 0.000% HB2 ASP- 28 - HA SER 85 14.99 +/- 0.81 0.001% * 0.3494% (0.77 0.02 0.02) = 0.000% T HB VAL 47 - HA GLU- 56 13.14 +/- 1.67 0.004% * 0.1261% (0.28 0.02 0.02) = 0.000% HB VAL 65 - HA GLU- 75 12.27 +/- 1.26 0.006% * 0.0645% (0.14 0.02 0.02) = 0.000% HB3 LEU 43 - HA SER 85 14.53 +/- 0.63 0.002% * 0.1961% (0.43 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA GLU- 64 16.41 +/- 0.83 0.001% * 0.3028% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA ASP- 36 9.96 +/- 0.58 0.017% * 0.0157% (0.03 0.02 0.02) = 0.000% HB VAL 65 - HA GLU- 56 13.15 +/- 1.34 0.004% * 0.0700% (0.15 0.02 0.02) = 0.000% HG2 GLU- 45 - HA GLU- 56 18.13 +/- 1.69 0.001% * 0.4534% (1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA ASP- 36 10.71 +/- 0.56 0.012% * 0.0185% (0.04 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA ARG+ 84 15.08 +/- 0.38 0.001% * 0.1179% (0.26 0.02 0.02) = 0.000% HB3 LEU 43 - HA GLU- 56 17.54 +/- 1.90 0.001% * 0.2207% (0.49 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA SER 85 18.66 +/- 0.29 0.000% * 0.3417% (0.75 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA GLU- 107 19.57 +/- 4.67 0.001% * 0.1232% (0.27 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 24.23 +/- 6.04 0.000% * 0.4065% (0.89 0.02 0.02) = 0.000% HG2 GLU- 45 - HA ARG+ 84 16.70 +/- 1.22 0.001% * 0.1390% (0.31 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA LYS+ 108 19.60 +/- 5.10 0.002% * 0.0616% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA ASP- 36 13.25 +/- 0.30 0.003% * 0.0323% (0.07 0.02 0.02) = 0.000% HG2 GLU- 45 - HA SER 85 20.70 +/- 1.22 0.000% * 0.4028% (0.89 0.02 0.02) = 0.000% HB2 ASP- 28 - HA GLU- 75 20.13 +/- 0.43 0.000% * 0.3626% (0.80 0.02 0.02) = 0.000% HG2 GLU- 45 - HA ASP- 36 14.18 +/- 1.07 0.002% * 0.0381% (0.08 0.02 0.02) = 0.000% T HB VAL 47 - HA ARG+ 84 14.14 +/- 0.94 0.002% * 0.0386% (0.09 0.02 0.02) = 0.000% HB2 ASP- 28 - HA GLU- 64 20.78 +/- 0.37 0.000% * 0.3437% (0.76 0.02 0.02) = 0.000% HB VAL 87 - HA GLU- 10 18.23 +/- 3.69 0.001% * 0.0568% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA GLU- 64 19.27 +/- 0.97 0.000% * 0.1629% (0.36 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 75 22.70 +/- 1.52 0.000% * 0.3954% (0.87 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 56 22.24 +/- 1.16 0.000% * 0.3846% (0.85 0.02 0.02) = 0.000% HB VAL 87 - HA ASP- 36 14.47 +/- 0.73 0.002% * 0.0277% (0.06 0.02 0.02) = 0.000% T HB VAL 47 - HA SER 85 18.40 +/- 0.95 0.000% * 0.1120% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 25.20 +/- 4.55 0.000% * 0.3552% (0.78 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA GLU- 10 18.69 +/- 3.83 0.001% * 0.0598% (0.13 0.02 0.02) = 0.000% HB3 LEU 43 - HA GLU- 10 16.37 +/- 1.01 0.001% * 0.0381% (0.08 0.02 0.02) = 0.000% HB VAL 87 - HA GLU- 75 23.99 +/- 0.54 0.000% * 0.3035% (0.67 0.02 0.02) = 0.000% T HB VAL 47 - HA GLU- 10 16.22 +/- 1.39 0.001% * 0.0218% (0.05 0.02 0.02) = 0.000% T HG2 GLU- 45 - HA GLU- 107 23.64 +/- 2.74 0.000% * 0.1612% (0.35 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA GLU- 75 25.38 +/- 1.05 0.000% * 0.3195% (0.70 0.02 0.02) = 0.000% T HB VAL 47 - HA ASP- 36 15.17 +/- 0.54 0.001% * 0.0106% (0.02 0.02 0.02) = 0.000% T HG2 GLU- 45 - HA GLU- 10 21.66 +/- 1.35 0.000% * 0.0783% (0.17 0.02 0.02) = 0.000% HB2 ASP- 28 - HA ASP- 36 18.60 +/- 0.49 0.000% * 0.0331% (0.07 0.02 0.02) = 0.000% HB VAL 65 - HA GLU- 107 18.77 +/- 1.73 0.000% * 0.0249% (0.05 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 107 25.89 +/- 2.40 0.000% * 0.1367% (0.30 0.02 0.02) = 0.000% HB VAL 65 - HA ARG+ 84 18.51 +/- 0.93 0.000% * 0.0214% (0.05 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA SER 85 28.89 +/- 1.25 0.000% * 0.3079% (0.68 0.02 0.02) = 0.000% T HG2 GLU- 45 - HA LYS+ 108 25.04 +/- 3.16 0.000% * 0.0806% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA GLU- 56 26.78 +/- 1.30 0.000% * 0.1864% (0.41 0.02 0.02) = 0.000% HB VAL 65 - HA SER 85 22.76 +/- 0.93 0.000% * 0.0622% (0.14 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA ARG+ 84 25.12 +/- 1.29 0.000% * 0.1062% (0.23 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 10 23.39 +/- 1.11 0.000% * 0.0664% (0.15 0.02 0.02) = 0.000% T HB VAL 47 - HA GLU- 107 22.81 +/- 2.37 0.000% * 0.0448% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA GLU- 10 22.17 +/- 1.77 0.000% * 0.0322% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 75 36.33 +/- 5.88 0.000% * 0.3748% (0.82 0.02 0.02) = 0.000% HB VAL 87 - HA GLU- 56 33.35 +/- 2.60 0.000% * 0.3292% (0.72 0.02 0.02) = 0.000% HB3 LEU 43 - HA GLU- 107 26.50 +/- 2.14 0.000% * 0.0785% (0.17 0.02 0.02) = 0.000% HB VAL 65 - HA LYS+ 108 20.26 +/- 1.99 0.000% * 0.0124% (0.03 0.02 0.02) = 0.000% HB VAL 105 - HA SER 85 34.81 +/- 1.69 0.000% * 0.3811% (0.84 0.02 0.02) = 0.000% HB2 ASP- 28 - HA GLU- 107 30.35 +/- 2.65 0.000% * 0.1398% (0.31 0.02 0.02) = 0.000% HB VAL 87 - HA GLU- 64 33.99 +/- 0.65 0.000% * 0.2877% (0.63 0.02 0.02) = 0.000% HB VAL 65 - HA GLU- 10 20.51 +/- 1.74 0.000% * 0.0121% (0.03 0.02 0.02) = 0.000% T HB VAL 47 - HA LYS+ 108 24.07 +/- 2.88 0.000% * 0.0224% (0.05 0.02 0.02) = 0.000% HB VAL 105 - HA ARG+ 84 30.70 +/- 1.79 0.000% * 0.1315% (0.29 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 27.83 +/- 2.07 0.000% * 0.0684% (0.15 0.02 0.02) = 0.000% HB VAL 65 - HA ASP- 36 18.89 +/- 1.01 0.000% * 0.0059% (0.01 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 10 30.51 +/- 3.24 0.000% * 0.0740% (0.16 0.02 0.02) = 0.000% HB3 LEU 43 - HA LYS+ 108 27.90 +/- 2.43 0.000% * 0.0392% (0.09 0.02 0.02) = 0.000% HB2 ASP- 28 - HA LYS+ 108 31.14 +/- 3.08 0.000% * 0.0699% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA GLU- 107 32.87 +/- 3.36 0.000% * 0.0663% (0.15 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA ASP- 36 28.28 +/- 1.29 0.000% * 0.0291% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 45.71 +/- 5.75 0.000% * 0.3612% (0.79 0.02 0.02) = 0.000% HB VAL 105 - HA ASP- 36 31.02 +/- 1.75 0.000% * 0.0360% (0.08 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 84 41.86 +/- 5.54 0.000% * 0.1246% (0.27 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 39.01 +/- 6.07 0.000% * 0.0702% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA LYS+ 108 34.74 +/- 2.76 0.000% * 0.0331% (0.07 0.02 0.02) = 0.000% HB VAL 87 - HA GLU- 107 46.01 +/- 2.71 0.000% * 0.1171% (0.26 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 36 42.28 +/- 5.30 0.000% * 0.0342% (0.08 0.02 0.02) = 0.000% HB VAL 87 - HA LYS+ 108 47.15 +/- 3.07 0.000% * 0.0585% (0.13 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.737, support = 3.42, residual support = 31.6: * O T HB3 GLU- 56 - HA GLU- 56 2.55 +/- 0.20 34.140% * 72.7290% (0.83 3.87 35.76) = 88.455% kept O T HB2 LYS+ 108 - HA LYS+ 108 2.75 +/- 0.15 21.289% * 10.2164% (0.18 2.56 12.14) = 7.748% O T HB3 GLU- 75 - HA GLU- 75 2.55 +/- 0.06 31.732% * 3.3314% (0.15 1.00 29.13) = 3.766% T HB2 GLU- 18 - HA ARG+ 84 3.82 +/- 1.17 9.450% * 0.0344% (0.08 0.02 0.50) = 0.012% T HB2 LYS+ 108 - HA GLU- 107 4.44 +/- 0.57 1.463% * 0.1598% (0.35 0.02 3.81) = 0.008% HB2 PRO 86 - HA SER 85 5.21 +/- 0.19 0.450% * 0.3862% (0.86 0.02 0.02) = 0.006% T HB2 GLU- 18 - HA SER 85 5.81 +/- 1.79 0.612% * 0.0998% (0.22 0.02 0.02) = 0.002% HB VAL 73 - HA GLU- 75 7.73 +/- 0.67 0.048% * 0.2687% (0.59 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 64 9.22 +/- 1.55 0.038% * 0.2858% (0.63 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA LYS+ 108 5.31 +/- 0.36 0.441% * 0.0200% (0.04 0.02 9.46) = 0.000% HB2 PRO 86 - HA ARG+ 84 7.97 +/- 0.57 0.037% * 0.1333% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 19.72 +/- 5.29 0.009% * 0.4494% (0.99 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA GLU- 107 8.10 +/- 1.03 0.054% * 0.0399% (0.09 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 10 8.69 +/- 1.79 0.045% * 0.0265% (0.06 0.02 0.02) = 0.000% HG3 PRO 112 - HA LYS+ 108 11.84 +/- 2.52 0.047% * 0.0223% (0.05 0.02 0.02) = 0.000% HB2 PRO 86 - HA ASP- 36 8.54 +/- 0.89 0.028% * 0.0365% (0.08 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 107 10.89 +/- 1.00 0.007% * 0.1163% (0.26 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 64 12.44 +/- 0.89 0.003% * 0.2547% (0.56 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 10 10.74 +/- 2.43 0.025% * 0.0194% (0.04 0.02 0.02) = 0.000% T HB VAL 13 - HA GLU- 10 9.35 +/- 1.59 0.034% * 0.0136% (0.03 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 108 12.57 +/- 2.47 0.011% * 0.0396% (0.09 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 64 11.83 +/- 0.43 0.003% * 0.0632% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 15.22 +/- 3.06 0.003% * 0.0793% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 64 16.91 +/- 2.16 0.001% * 0.3928% (0.87 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 107 14.44 +/- 3.04 0.005% * 0.0445% (0.10 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA SER 85 15.36 +/- 2.80 0.001% * 0.1365% (0.30 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 17.50 +/- 2.72 0.001% * 0.3271% (0.72 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 64 16.77 +/- 0.97 0.000% * 0.3288% (0.73 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 13.09 +/- 0.84 0.002% * 0.0582% (0.13 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 75 18.69 +/- 0.79 0.000% * 0.4008% (0.89 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA ASP- 36 10.20 +/- 0.23 0.008% * 0.0094% (0.02 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA ARG+ 84 14.96 +/- 2.37 0.001% * 0.0471% (0.10 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 107 19.83 +/- 4.44 0.000% * 0.1338% (0.30 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA GLU- 56 19.65 +/- 4.28 0.000% * 0.1123% (0.25 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA LYS+ 108 19.83 +/- 4.95 0.001% * 0.0669% (0.15 0.02 0.02) = 0.000% HB VAL 13 - HA SER 85 18.28 +/- 3.32 0.001% * 0.0701% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 24.23 +/- 6.04 0.000% * 0.2230% (0.49 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 75 16.99 +/- 0.39 0.000% * 0.1036% (0.23 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 10 18.41 +/- 4.01 0.001% * 0.0650% (0.14 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 56 23.94 +/- 6.26 0.000% * 0.1252% (0.28 0.02 0.02) = 0.000% HB VAL 73 - HA SER 85 20.89 +/- 0.44 0.000% * 0.2589% (0.57 0.02 0.02) = 0.000% HB VAL 73 - HA ARG+ 84 17.70 +/- 0.57 0.000% * 0.0893% (0.20 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 10 19.33 +/- 3.15 0.000% * 0.0751% (0.17 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 75 22.62 +/- 2.14 0.000% * 0.3016% (0.67 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA GLU- 64 19.78 +/- 2.58 0.000% * 0.0982% (0.22 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA ARG+ 84 15.08 +/- 0.38 0.001% * 0.0222% (0.05 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 56 23.51 +/- 1.11 0.000% * 0.2914% (0.65 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 107 25.58 +/- 3.65 0.000% * 0.1036% (0.23 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA SER 85 18.66 +/- 0.29 0.000% * 0.0642% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 25.20 +/- 4.55 0.000% * 0.1949% (0.43 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 56 22.85 +/- 2.29 0.000% * 0.1537% (0.34 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 75 25.64 +/- 0.81 0.000% * 0.3469% (0.77 0.02 0.02) = 0.000% HB VAL 13 - HA ARG+ 84 18.21 +/- 2.52 0.000% * 0.0242% (0.05 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA ASP- 36 13.25 +/- 0.30 0.002% * 0.0061% (0.01 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 64 24.62 +/- 4.49 0.000% * 0.1094% (0.24 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 56 22.83 +/- 1.73 0.000% * 0.1123% (0.25 0.02 0.02) = 0.000% HB VAL 73 - HA ASP- 36 18.01 +/- 0.60 0.000% * 0.0245% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 75 29.62 +/- 2.16 0.000% * 0.4144% (0.92 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 56 22.24 +/- 1.16 0.000% * 0.0723% (0.16 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA SER 85 28.87 +/- 1.37 0.000% * 0.3343% (0.74 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 56 35.63 +/- 8.24 0.000% * 0.1537% (0.34 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 64 29.96 +/- 0.80 0.000% * 0.3799% (0.84 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 56 24.31 +/- 3.60 0.000% * 0.0789% (0.17 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 64 24.06 +/- 0.63 0.000% * 0.0982% (0.22 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 107 24.59 +/- 4.81 0.000% * 0.0247% (0.05 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 56 31.62 +/- 2.69 0.000% * 0.4347% (0.96 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA ARG+ 84 25.14 +/- 1.34 0.000% * 0.1154% (0.26 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 75 26.89 +/- 2.03 0.000% * 0.1417% (0.31 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 64 33.35 +/- 7.13 0.000% * 0.0607% (0.13 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 107 30.95 +/- 5.47 0.000% * 0.0546% (0.12 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 56 30.10 +/- 6.87 0.000% * 0.0695% (0.15 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 108 21.97 +/- 3.78 0.000% * 0.0124% (0.03 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 10 25.05 +/- 1.68 0.000% * 0.0503% (0.11 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 64 29.76 +/- 1.54 0.000% * 0.1343% (0.30 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 108 27.77 +/- 3.18 0.000% * 0.0518% (0.11 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 64 38.65 +/- 8.81 0.000% * 0.1343% (0.30 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA ASP- 36 21.71 +/- 2.82 0.000% * 0.0129% (0.03 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 75 48.33 +/-11.49 0.000% * 0.1417% (0.31 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 75 36.33 +/- 5.88 0.000% * 0.2056% (0.46 0.02 0.02) = 0.000% HG3 PRO 104 - HA SER 85 35.11 +/- 1.64 0.000% * 0.2906% (0.64 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA GLU- 75 32.05 +/- 3.44 0.000% * 0.1036% (0.23 0.02 0.02) = 0.000% HG3 PRO 104 - HA ARG+ 84 31.06 +/- 1.60 0.000% * 0.1003% (0.22 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 107 25.89 +/- 2.40 0.000% * 0.0257% (0.06 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 75 30.26 +/- 1.89 0.000% * 0.0727% (0.16 0.02 0.02) = 0.000% HB3 MET 118 - HA LYS+ 108 28.56 +/- 4.31 0.000% * 0.0273% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA SER 85 40.93 +/- 2.91 0.000% * 0.3993% (0.88 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 75 35.90 +/- 5.74 0.000% * 0.1155% (0.26 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 10 23.39 +/- 1.11 0.000% * 0.0125% (0.03 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 10 31.15 +/- 2.91 0.000% * 0.0565% (0.13 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 75 43.79 +/- 9.17 0.000% * 0.0641% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ARG+ 84 36.90 +/- 2.87 0.000% * 0.1378% (0.31 0.02 0.02) = 0.000% HB3 GLU- 56 - HA ASP- 36 28.45 +/- 1.39 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 64 32.53 +/- 1.53 0.000% * 0.0689% (0.15 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA GLU- 10 35.30 +/- 4.72 0.000% * 0.0776% (0.17 0.02 0.02) = 0.000% HB VAL 13 - HA ASP- 36 24.82 +/- 2.74 0.000% * 0.0066% (0.01 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 27.83 +/- 2.07 0.000% * 0.0128% (0.03 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 45.71 +/- 5.75 0.000% * 0.1981% (0.44 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 107 42.60 +/- 2.65 0.000% * 0.1546% (0.34 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASP- 36 31.83 +/- 2.02 0.000% * 0.0275% (0.06 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA SER 85 42.04 +/- 3.97 0.000% * 0.0998% (0.22 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 107 35.89 +/- 2.54 0.000% * 0.0399% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 84 41.86 +/- 5.54 0.000% * 0.0684% (0.15 0.02 0.02) = 0.000% HG3 PRO 112 - HA SER 85 45.51 +/- 5.84 0.000% * 0.1113% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 39.01 +/- 6.07 0.000% * 0.0385% (0.09 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 107 39.24 +/- 2.47 0.000% * 0.0546% (0.12 0.02 0.02) = 0.000% HB3 MET 118 - HA SER 85 55.67 +/-11.35 0.000% * 0.1365% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ASP- 36 37.37 +/- 2.61 0.000% * 0.0378% (0.08 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA ARG+ 84 38.04 +/- 3.79 0.000% * 0.0344% (0.08 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA GLU- 10 35.39 +/- 4.95 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% HB2 PRO 86 - HA LYS+ 108 43.91 +/- 2.79 0.000% * 0.0773% (0.17 0.02 0.02) = 0.000% HG3 PRO 112 - HA ARG+ 84 41.63 +/- 5.65 0.000% * 0.0384% (0.09 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 10 38.89 +/- 6.37 0.000% * 0.0216% (0.05 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 10 47.87 +/-10.98 0.000% * 0.0265% (0.06 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA LYS+ 108 36.95 +/- 2.79 0.000% * 0.0200% (0.04 0.02 0.02) = 0.000% HB3 MET 118 - HA ARG+ 84 52.20 +/-11.00 0.000% * 0.0471% (0.10 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA LYS+ 108 39.87 +/- 3.51 0.000% * 0.0273% (0.06 0.02 0.02) = 0.000% HG3 PRO 116 - HA SER 85 51.46 +/- 8.89 0.000% * 0.0618% (0.14 0.02 0.02) = 0.000% T HB VAL 13 - HA GLU- 107 41.20 +/- 2.43 0.000% * 0.0280% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 36 42.28 +/- 5.30 0.000% * 0.0187% (0.04 0.02 0.02) = 0.000% HG3 PRO 116 - HA ARG+ 84 47.83 +/- 8.55 0.000% * 0.0213% (0.05 0.02 0.02) = 0.000% HB3 GLU- 109 - HA ASP- 36 38.61 +/- 3.70 0.000% * 0.0094% (0.02 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 10 43.56 +/- 8.96 0.000% * 0.0120% (0.03 0.02 0.02) = 0.000% T HB VAL 13 - HA LYS+ 108 41.64 +/- 3.91 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% HG3 PRO 112 - HA ASP- 36 42.04 +/- 5.40 0.000% * 0.0105% (0.02 0.02 0.02) = 0.000% HB3 MET 118 - HA ASP- 36 52.90 +/-10.50 0.000% * 0.0129% (0.03 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASP- 36 48.70 +/- 8.23 0.000% * 0.0058% (0.01 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.829, support = 3.87, residual support = 35.8: * O HA GLU- 56 - HG3 GLU- 56 3.09 +/- 0.54 78.994% * 92.7469% (0.83 3.87 35.76) = 99.994% kept HB3 SER 49 - HG3 GLU- 50 4.33 +/- 0.91 20.277% * 0.0149% (0.03 0.02 21.40) = 0.004% HA PRO 52 - HG3 GLU- 56 9.13 +/- 1.14 0.224% * 0.5482% (0.95 0.02 0.02) = 0.002% HA PRO 52 - HG3 GLU- 50 7.98 +/- 0.59 0.375% * 0.0866% (0.15 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 50 12.78 +/- 2.53 0.054% * 0.0758% (0.13 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 56 16.66 +/- 1.26 0.005% * 0.4017% (0.69 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 56 14.19 +/- 1.99 0.019% * 0.0942% (0.16 0.02 0.02) = 0.000% HA THR 106 - HG3 GLU- 56 18.71 +/- 3.81 0.005% * 0.3578% (0.62 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 56 19.80 +/- 4.73 0.005% * 0.2076% (0.36 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 GLU- 50 14.88 +/- 1.04 0.009% * 0.0866% (0.15 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 56 19.77 +/- 3.42 0.003% * 0.1538% (0.27 0.02 0.02) = 0.000% HA VAL 94 - HG3 GLU- 50 17.24 +/- 0.76 0.004% * 0.0872% (0.15 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 50 16.41 +/- 0.74 0.004% * 0.0634% (0.11 0.02 0.02) = 0.000% HA VAL 94 - HG3 GLU- 56 24.86 +/- 1.42 0.000% * 0.5519% (0.95 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 GLU- 56 25.13 +/- 1.43 0.000% * 0.5482% (0.95 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 50 17.17 +/- 0.72 0.003% * 0.0600% (0.10 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 50 18.70 +/- 1.08 0.002% * 0.0866% (0.15 0.02 0.02) = 0.000% HA ASP- 36 - HG3 GLU- 50 15.99 +/- 0.56 0.005% * 0.0328% (0.06 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 50 16.40 +/- 1.34 0.006% * 0.0243% (0.04 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 56 25.64 +/- 1.18 0.000% * 0.3800% (0.66 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 56 28.86 +/- 1.53 0.000% * 0.5482% (0.95 0.02 0.02) = 0.000% HA LEU 90 - HG3 GLU- 50 21.65 +/- 1.21 0.001% * 0.0807% (0.14 0.02 0.02) = 0.000% HA LEU 90 - HG3 GLU- 56 29.85 +/- 1.84 0.000% * 0.5106% (0.88 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 56 37.03 +/- 8.80 0.000% * 0.2076% (0.36 0.02 0.02) = 0.000% HA ASP- 36 - HG3 GLU- 56 28.53 +/- 1.14 0.000% * 0.2076% (0.36 0.02 0.02) = 0.000% HB3 CYS 121 - HG3 GLU- 56 40.62 +/- 8.92 0.000% * 0.4227% (0.73 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 56 28.54 +/- 1.40 0.000% * 0.1887% (0.33 0.02 0.02) = 0.000% HA VAL 122 - HG3 GLU- 56 42.18 +/-10.40 0.000% * 0.5338% (0.92 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 50 21.50 +/- 0.79 0.001% * 0.0298% (0.05 0.02 0.02) = 0.000% HA CYS 121 - HG3 GLU- 56 40.36 +/- 9.26 0.000% * 0.3355% (0.58 0.02 0.02) = 0.000% HA THR 106 - HG3 GLU- 50 24.79 +/- 2.34 0.000% * 0.0565% (0.10 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 50 25.87 +/- 3.50 0.000% * 0.0328% (0.06 0.02 0.02) = 0.000% HA VAL 122 - HG3 GLU- 50 47.23 +/-10.51 0.000% * 0.0843% (0.15 0.02 0.02) = 0.000% HB3 CYS 121 - HG3 GLU- 50 45.79 +/- 8.96 0.000% * 0.0668% (0.12 0.02 0.02) = 0.000% HA CYS 121 - HG3 GLU- 50 45.58 +/- 9.20 0.000% * 0.0530% (0.09 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 50 42.73 +/- 8.44 0.000% * 0.0328% (0.06 0.02 0.02) = 0.000% Distance limit 4.49 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) Peak 4168 (0.89, 3.70, 29.49 ppm): 10 chemical-shift based assignments, quality = 0.454, support = 0.987, residual support = 5.68: QG1 VAL 47 - HB2 TRP 51 4.67 +/- 0.32 97.953% * 88.1778% (0.45 0.99 5.68) = 99.966% kept QD1 LEU 67 - HB2 TRP 51 9.72 +/- 0.39 1.287% * 1.6345% (0.42 0.02 0.02) = 0.024% QG1 VAL 80 - HB2 TRP 51 13.50 +/- 0.56 0.179% * 2.1199% (0.54 0.02 0.02) = 0.004% QG2 VAL 40 - HB2 TRP 51 14.64 +/- 0.40 0.107% * 1.9181% (0.49 0.02 0.02) = 0.002% QG2 ILE 100 - HB2 TRP 51 12.09 +/- 0.43 0.345% * 0.4233% (0.11 0.02 0.02) = 0.002% QG2 VAL 80 - HB2 TRP 51 14.60 +/- 0.41 0.109% * 0.3300% (0.08 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 TRP 51 22.10 +/- 0.78 0.010% * 1.9181% (0.49 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 TRP 51 23.18 +/- 1.78 0.008% * 0.3746% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 TRP 51 36.06 +/- 7.83 0.002% * 1.4692% (0.37 0.02 0.02) = 0.000% QG2 VAL 125 - HB2 TRP 51 42.79 +/- 9.76 0.001% * 1.6345% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.04, residual support = 19.4: * HB2 TRP 51 - QD1 ILE 29 4.99 +/- 0.11 99.133% * 97.3974% (0.85 4.04 19.38) = 99.995% kept HB3 SER 69 - QD1 ILE 29 11.92 +/- 0.31 0.545% * 0.5547% (0.97 0.02 0.02) = 0.003% HA LYS+ 81 - QD1 ILE 29 14.07 +/- 0.44 0.202% * 0.5132% (0.90 0.02 0.02) = 0.001% HB2 TRP 51 - QG1 VAL 13 19.06 +/- 2.20 0.045% * 0.4774% (0.84 0.02 0.02) = 0.000% HA LYS+ 81 - QG1 VAL 13 19.61 +/- 2.50 0.042% * 0.5081% (0.89 0.02 0.02) = 0.000% HB3 SER 69 - QG1 VAL 13 19.73 +/- 1.99 0.034% * 0.5492% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 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) Peak 4172 (1.84, 4.36, 56.43 ppm): 24 chemical-shift based assignments, quality = 0.669, support = 4.39, residual support = 53.4: O T HB3 LYS+ 60 - HA LYS+ 60 2.69 +/- 0.25 91.738% * 93.6974% (0.67 4.40 53.40) = 99.962% kept T HB2 PRO 59 - HA LYS+ 60 4.36 +/- 0.21 5.785% * 0.4619% (0.72 0.02 6.94) = 0.031% HD2 PRO 59 - HA LYS+ 60 5.57 +/- 0.13 1.289% * 0.2387% (0.37 0.02 6.94) = 0.004% HD2 PRO 59 - HA TRP 51 5.90 +/- 0.27 1.029% * 0.2281% (0.36 0.02 2.13) = 0.003% T HB2 PRO 59 - HA TRP 51 8.76 +/- 0.51 0.096% * 0.4414% (0.69 0.02 2.13) = 0.000% T HB2 LYS+ 66 - HA LYS+ 60 12.19 +/- 0.45 0.013% * 0.5313% (0.83 0.02 0.02) = 0.000% T HB2 PRO 104 - HA LYS+ 60 12.90 +/- 1.46 0.011% * 0.3866% (0.61 0.02 0.02) = 0.000% T HB3 LYS+ 60 - HA TRP 51 13.06 +/- 0.46 0.008% * 0.4074% (0.64 0.02 0.02) = 0.000% T HB2 LYS+ 66 - HA TRP 51 13.99 +/- 0.40 0.005% * 0.5077% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA LYS+ 60 17.00 +/- 5.18 0.011% * 0.1998% (0.31 0.02 0.02) = 0.000% HB2 GLU- 109 - HA LYS+ 60 17.11 +/- 4.38 0.008% * 0.0932% (0.15 0.02 0.02) = 0.000% HB VAL 94 - HA TRP 51 17.54 +/- 0.70 0.001% * 0.2477% (0.39 0.02 0.02) = 0.000% T HB2 PRO 104 - HA TRP 51 19.28 +/- 1.49 0.001% * 0.3695% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA TRP 51 20.99 +/- 0.29 0.000% * 0.3889% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA LYS+ 60 23.27 +/- 0.40 0.000% * 0.4069% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA TRP 51 24.06 +/- 4.68 0.001% * 0.1910% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 60 22.43 +/- 5.12 0.001% * 0.0852% (0.13 0.02 0.02) = 0.000% HB2 GLU- 109 - HA TRP 51 23.55 +/- 3.90 0.000% * 0.0891% (0.14 0.02 0.02) = 0.000% HB VAL 94 - HA LYS+ 60 26.40 +/- 0.67 0.000% * 0.2592% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA TRP 51 23.76 +/- 0.67 0.000% * 0.1269% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 60 32.76 +/- 6.61 0.000% * 0.2189% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA LYS+ 60 25.54 +/- 0.93 0.000% * 0.1328% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - HA TRP 51 28.32 +/- 5.18 0.000% * 0.0814% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA TRP 51 36.84 +/- 7.69 0.000% * 0.2092% (0.33 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.277, support = 2.95, residual support = 16.4: * HA HIS+ 98 - HB2 ARG+ 22 3.66 +/- 0.82 99.887% * 96.8615% (0.28 2.95 16.44) = 99.998% kept HA ILE 101 - HB2 ARG+ 22 12.46 +/- 0.69 0.089% * 1.3356% (0.56 0.02 0.02) = 0.001% HA ALA 33 - HB2 ARG+ 22 15.88 +/- 0.37 0.024% * 1.8029% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.486, support = 2.79, residual support = 16.4: * HA HIS+ 98 - HB3 ARG+ 22 3.07 +/- 0.78 99.946% * 97.4962% (0.49 2.79 16.44) = 99.999% kept HA ILE 101 - HB3 ARG+ 22 12.23 +/- 0.64 0.042% * 1.1478% (0.80 0.02 0.02) = 0.000% HA ALA 33 - HB3 ARG+ 22 15.56 +/- 0.37 0.012% * 1.3560% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.75, residual support = 1.5: * T HA ASP- 28 - HA ARG+ 22 4.10 +/- 0.10 100.000% *100.0000% (0.69 0.75 1.50) = 100.000% kept Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 4178 (8.97, 5.19, 54.16 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 5.44, residual support = 113.5: * O HN ARG+ 22 - HA ARG+ 22 2.87 +/- 0.00 93.967% * 96.2815% (0.28 5.44 113.53) = 99.978% kept HN PHE 21 - HA ARG+ 22 4.67 +/- 0.07 5.104% * 0.1963% (0.15 0.02 13.30) = 0.011% HN MET 97 - HA ARG+ 22 6.43 +/- 0.30 0.785% * 1.1037% (0.87 0.02 0.02) = 0.010% HN LEU 17 - HA ARG+ 22 9.62 +/- 0.15 0.067% * 0.8740% (0.69 0.02 0.02) = 0.001% HN ILE 19 - HA ARG+ 22 11.29 +/- 0.05 0.026% * 1.2611% (0.99 0.02 0.02) = 0.000% HN THR 96 - HA ARG+ 22 10.08 +/- 0.26 0.051% * 0.2833% (0.22 0.02 4.49) = 0.000% Distance limit 5.50 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 = 0.02, residual support = 0.02: HN ILE 29 - HA ARG+ 22 6.21 +/- 0.13 100.000% *100.0000% (0.31 0.02 0.02) = 100.000% kept Reference assignment not found: HN LEU 23 - HA ARG+ 22 Distance limit 4.40 A violated in 20 structures by 1.81 A, eliminated. Peak unassigned. Peak 4180 (8.51, 5.19, 54.16 ppm): 2 chemical-shift based assignments, quality = 0.283, support = 0.0166, residual support = 0.0166: HN GLU- 10 - HA ARG+ 22 10.84 +/- 1.62 73.775% * 63.2846% (0.34 0.02 0.02) = 82.903% kept HN GLU- 18 - HA ARG+ 22 13.11 +/- 0.08 26.225% * 36.7154% (0.20 0.02 0.02) = 17.097% Distance limit 5.50 A violated in 20 structures by 5.34 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 = 4.26, residual support = 113.5: O T HB3 ARG+ 22 - HB2 ARG+ 22 1.75 +/- 0.00 99.983% * 99.0754% (0.86 4.26 113.53) = 100.000% kept HG12 ILE 100 - HB2 ARG+ 22 8.23 +/- 1.25 0.015% * 0.5356% (1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HB2 ARG+ 22 11.28 +/- 0.90 0.002% * 0.3889% (0.72 0.02 0.02) = 0.000% Distance limit 4.80 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 = 0.684, support = 1.5, residual support = 4.48: QG2 THR 96 - HB2 ARG+ 22 4.40 +/- 0.23 94.428% * 87.8367% (0.68 1.50 4.49) = 99.899% kept QG2 VAL 94 - HB2 ARG+ 22 8.39 +/- 0.54 2.138% * 1.5739% (0.92 0.02 0.02) = 0.041% QG2 ILE 68 - HB2 ARG+ 22 8.73 +/- 0.80 1.911% * 1.5739% (0.92 0.02 0.02) = 0.036% QD1 ILE 19 - HB2 ARG+ 22 11.04 +/- 0.41 0.388% * 1.6454% (0.96 0.02 0.02) = 0.008% QG2 ILE 101 - HB2 ARG+ 22 11.68 +/- 0.57 0.299% * 1.6020% (0.94 0.02 0.02) = 0.006% QG1 VAL 65 - HB2 ARG+ 22 11.72 +/- 0.50 0.281% * 1.4789% (0.86 0.02 0.02) = 0.005% HG12 ILE 19 - HB2 ARG+ 22 12.60 +/- 0.57 0.177% * 1.5291% (0.89 0.02 0.02) = 0.003% QG2 ILE 48 - HB2 ARG+ 22 14.91 +/- 0.57 0.067% * 1.6796% (0.98 0.02 0.02) = 0.001% HG LEU 74 - HB2 ARG+ 22 11.86 +/- 0.75 0.264% * 0.3796% (0.22 0.02 0.02) = 0.001% QG1 VAL 62 - HB2 ARG+ 22 16.06 +/- 1.05 0.046% * 0.7009% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4185 (1.32, 1.22, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 4.26, residual support = 113.5: O T HB2 ARG+ 22 - HB3 ARG+ 22 1.75 +/- 0.00 99.997% * 99.2781% (0.96 4.26 113.53) = 100.000% kept QG2 THR 46 - HB3 ARG+ 22 11.45 +/- 0.48 0.001% * 0.4563% (0.94 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB3 ARG+ 22 12.94 +/- 2.48 0.001% * 0.0845% (0.17 0.02 0.02) = 0.000% QB ALA 103 - HB3 ARG+ 22 15.67 +/- 0.54 0.000% * 0.1811% (0.37 0.02 0.02) = 0.000% Distance limit 4.72 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 = 0.686, support = 1.5, residual support = 4.49: QG2 THR 96 - HB3 ARG+ 22 4.07 +/- 0.35 95.666% * 87.8367% (0.69 1.50 4.49) = 99.923% kept QG2 ILE 68 - HB3 ARG+ 22 8.30 +/- 0.61 1.594% * 1.5739% (0.92 0.02 0.02) = 0.030% QG2 VAL 94 - HB3 ARG+ 22 8.18 +/- 0.62 1.502% * 1.5739% (0.92 0.02 0.02) = 0.028% QD1 ILE 19 - HB3 ARG+ 22 10.70 +/- 0.36 0.314% * 1.6454% (0.96 0.02 0.02) = 0.006% QG2 ILE 101 - HB3 ARG+ 22 11.62 +/- 0.61 0.217% * 1.6020% (0.94 0.02 0.02) = 0.004% QG1 VAL 65 - HB3 ARG+ 22 11.43 +/- 0.75 0.233% * 1.4789% (0.87 0.02 0.02) = 0.004% HG12 ILE 19 - HB3 ARG+ 22 12.15 +/- 0.61 0.142% * 1.5291% (0.90 0.02 0.02) = 0.003% HG LEU 74 - HB3 ARG+ 22 11.21 +/- 1.00 0.248% * 0.3796% (0.22 0.02 0.02) = 0.001% QG2 ILE 48 - HB3 ARG+ 22 14.75 +/- 0.58 0.049% * 1.6796% (0.98 0.02 0.02) = 0.001% QG1 VAL 62 - HB3 ARG+ 22 15.67 +/- 0.97 0.034% * 0.7009% (0.41 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 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 = 113.5: * O HA ARG+ 22 - HG3 ARG+ 22 4.02 +/- 0.14 100.000% *100.0000% (0.84 5.91 113.53) = 100.000% kept Distance limit 5.50 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 = 0.278, support = 5.63, residual support = 113.4: * HN ARG+ 22 - HG3 ARG+ 22 4.19 +/- 0.46 90.777% * 96.4002% (0.28 5.63 113.53) = 99.920% kept HN MET 97 - HG3 ARG+ 22 6.81 +/- 1.07 5.705% * 1.0685% (0.87 0.02 0.02) = 0.070% HN PHE 21 - HG3 ARG+ 22 7.61 +/- 0.57 2.641% * 0.1901% (0.15 0.02 13.30) = 0.006% HN THR 96 - HG3 ARG+ 22 9.65 +/- 1.22 0.649% * 0.2742% (0.22 0.02 4.49) = 0.002% HN LEU 17 - HG3 ARG+ 22 12.43 +/- 0.74 0.144% * 0.8461% (0.69 0.02 0.02) = 0.001% HN ILE 19 - HG3 ARG+ 22 13.56 +/- 0.82 0.083% * 1.2209% (0.99 0.02 0.02) = 0.001% Distance limit 5.50 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 = 5.98, residual support = 113.5: * O HB2 ARG+ 22 - HG3 ARG+ 22 2.51 +/- 0.06 99.992% * 99.6581% (1.00 5.98 113.53) = 100.000% kept QG2 THR 46 - HG3 ARG+ 22 12.74 +/- 0.53 0.006% * 0.2675% (0.80 0.02 0.02) = 0.000% QB ALA 103 - HG3 ARG+ 22 15.44 +/- 0.69 0.002% * 0.0744% (0.22 0.02 0.02) = 0.000% Distance limit 4.99 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 = 4.31, residual support = 113.5: O HD3 ARG+ 22 - HG3 ARG+ 22 2.92 +/- 0.19 99.967% * 98.9400% (0.15 4.31 113.53) = 100.000% kept HD2 PRO 52 - HG3 ARG+ 22 11.36 +/- 0.39 0.031% * 0.5245% (0.18 0.02 0.02) = 0.000% HD3 ARG+ 53 - HG3 ARG+ 22 17.85 +/- 0.75 0.002% * 0.2022% (0.07 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG3 ARG+ 22 22.86 +/- 0.52 0.000% * 0.3333% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 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 18.13 +/- 3.70 100.000% *100.0000% (0.95 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 12.63 A, eliminated. Peak unassigned. Peak 4195 (8.97, 1.64, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 5.47, residual support = 113.5: * HN ARG+ 22 - HG2 ARG+ 22 3.37 +/- 0.79 96.636% * 96.2986% (0.28 5.47 113.53) = 99.974% kept HN MET 97 - HG2 ARG+ 22 6.58 +/- 1.45 1.843% * 1.0987% (0.87 0.02 0.02) = 0.022% HN PHE 21 - HG2 ARG+ 22 7.08 +/- 0.83 1.284% * 0.1954% (0.15 0.02 13.30) = 0.003% HN LEU 17 - HG2 ARG+ 22 12.35 +/- 0.92 0.053% * 0.8700% (0.69 0.02 0.02) = 0.000% HN ILE 19 - HG2 ARG+ 22 13.16 +/- 1.13 0.034% * 1.2554% (0.99 0.02 0.02) = 0.000% HN THR 96 - HG2 ARG+ 22 10.03 +/- 1.49 0.150% * 0.2820% (0.22 0.02 4.49) = 0.000% Distance limit 5.50 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 16.73 +/- 3.71 100.000% *100.0000% (0.95 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.23 A, eliminated. Peak unassigned. Peak 4197 (9.31, 1.64, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.411, support = 6.98, residual support = 54.9: * HN LEU 23 - HG2 ARG+ 22 4.25 +/- 0.48 97.985% * 99.4213% (0.41 6.98 54.94) = 99.988% kept HN ILE 29 - HG2 ARG+ 22 9.16 +/- 0.63 2.015% * 0.5787% (0.84 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4198 (9.31, 1.43, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 6.47, residual support = 54.9: * HN LEU 23 - HG3 ARG+ 22 5.10 +/- 0.21 97.608% * 99.2051% (0.25 6.48 54.94) = 99.980% kept HN ILE 29 - HG3 ARG+ 22 9.74 +/- 0.47 2.392% * 0.7949% (0.65 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 4199 (5.20, 1.64, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 5.98, residual support = 113.5: * O HA ARG+ 22 - HG2 ARG+ 22 3.56 +/- 0.09 100.000% *100.0000% (0.76 5.98 113.53) = 100.000% kept Distance limit 5.50 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 = 0.826, support = 5.47, residual support = 167.8: * O HA LEU 23 - HG LEU 23 2.95 +/- 0.53 99.978% * 98.5283% (0.83 5.47 167.78) = 100.000% kept HA ASN 15 - HG LEU 23 16.01 +/- 1.47 0.010% * 0.2790% (0.64 0.02 0.02) = 0.000% HA GLU- 18 - HG LEU 23 15.38 +/- 0.74 0.010% * 0.1773% (0.41 0.02 0.02) = 0.000% HB THR 39 - HG LEU 23 18.66 +/- 0.53 0.002% * 0.1619% (0.37 0.02 0.02) = 0.000% HA LEU 23 - HB VAL 122 48.35 +/-12.75 0.000% * 0.3142% (0.72 0.02 0.02) = 0.000% HA ASN 15 - HB VAL 122 57.11 +/-13.42 0.000% * 0.2434% (0.56 0.02 0.02) = 0.000% HB THR 39 - HB VAL 122 55.38 +/-13.14 0.000% * 0.1412% (0.32 0.02 0.02) = 0.000% HA GLU- 18 - HB VAL 122 58.27 +/-13.08 0.000% * 0.1547% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.3, residual support = 113.5: * HA ARG+ 22 - HD3 ARG+ 22 2.55 +/- 0.65 100.000% *100.0000% (0.45 5.30 113.53) = 100.000% kept Distance limit 5.50 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 = 0.198, support = 6.1, residual support = 54.9: * HN LEU 23 - HD3 ARG+ 22 2.96 +/- 0.76 97.876% * 99.0716% (0.20 6.11 54.94) = 99.980% kept HN ILE 29 - HD3 ARG+ 22 8.26 +/- 1.18 2.124% * 0.9284% (0.57 0.02 0.02) = 0.020% Distance limit 5.44 A violated in 0 structures by 0.00 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 = 0.27, support = 0.0111, residual support = 0.0111: HN ARG+ 53 - HD3 ARG+ 22 11.87 +/- 0.83 68.705% * 15.4652% (0.49 0.02 0.02) = 55.458% kept HN LEU 74 - HD3 ARG+ 22 14.25 +/- 0.68 23.342% * 31.7723% (1.00 0.02 0.02) = 38.709% HN GLY 92 - HD3 ARG+ 22 19.34 +/- 1.63 4.312% * 13.0620% (0.41 0.02 0.02) = 2.940% HN CYS 123 - HD3 ARG+ 22 51.23 +/-15.37 2.264% * 14.2445% (0.45 0.02 0.02) = 1.683% HN GLU- 107 - HD3 ARG+ 22 24.77 +/- 2.54 1.050% * 20.5537% (0.65 0.02 0.02) = 1.126% HN LYS+ 113 - HD3 ARG+ 22 33.80 +/- 6.27 0.328% * 4.9023% (0.15 0.02 0.02) = 0.084% Distance limit 5.50 A violated in 20 structures by 6.37 A, eliminated. Peak unassigned. Peak 4207 (3.29, 1.64, 26.34 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 113.5: * O HD3 ARG+ 22 - HG2 ARG+ 22 2.77 +/- 0.14 99.951% * 98.9755% (1.00 5.39 113.53) = 100.000% kept HD2 PRO 52 - HG2 ARG+ 22 10.11 +/- 0.42 0.046% * 0.3638% (0.99 0.02 0.02) = 0.000% HD3 ARG+ 53 - HG2 ARG+ 22 17.00 +/- 0.70 0.002% * 0.3066% (0.84 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG2 ARG+ 22 21.42 +/- 0.54 0.000% * 0.3542% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.31, residual support = 113.5: * O HD3 ARG+ 22 - HG3 ARG+ 22 2.92 +/- 0.19 99.967% * 98.7215% (1.00 4.31 113.53) = 100.000% kept HD2 PRO 52 - HG3 ARG+ 22 11.36 +/- 0.39 0.031% * 0.4540% (0.99 0.02 0.02) = 0.000% HD3 ARG+ 53 - HG3 ARG+ 22 17.85 +/- 0.75 0.002% * 0.3826% (0.84 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG3 ARG+ 22 22.86 +/- 0.52 0.000% * 0.4420% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.108, support = 1.47, residual support = 4.22: O HN MET 118 - HB3 MET 118 3.07 +/- 0.54 66.183% * 44.4524% (0.13 1.74 5.00) = 84.462% kept O HN GLU- 75 - HB2 GLU- 75 3.74 +/- 0.08 21.058% * 25.2534% (0.05 2.56 29.13) = 15.267% HN ASN 15 - HB VAL 13 4.94 +/- 0.38 4.286% * 1.7816% (0.44 0.02 5.61) = 0.219% HN MET 118 - HB2 PRO 116 5.20 +/- 0.91 6.766% * 0.1840% (0.05 0.02 0.02) = 0.036% HN CYS 121 - HB3 MET 118 6.15 +/- 1.00 1.647% * 0.3167% (0.08 0.02 0.02) = 0.015% HN GLU- 75 - HB2 PRO 35 15.70 +/- 0.23 0.004% * 2.0812% (0.52 0.02 0.02) = 0.000% HN CYS 121 - HB2 PRO 116 10.36 +/- 0.75 0.050% * 0.1139% (0.03 0.02 0.02) = 0.000% HN ASN 15 - HB3 LYS+ 55 19.74 +/- 1.69 0.001% * 1.9013% (0.47 0.02 0.02) = 0.000% HN ASN 15 - HB2 PRO 35 21.97 +/- 1.22 0.001% * 2.6282% (0.65 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 LYS+ 55 22.13 +/- 4.57 0.001% * 1.3295% (0.33 0.02 0.02) = 0.000% HN GLU- 75 - HB3 LYS+ 55 21.56 +/- 1.04 0.001% * 1.5056% (0.38 0.02 0.02) = 0.000% HN LYS+ 110 - HB2 PRO 116 20.17 +/- 2.47 0.002% * 0.1139% (0.03 0.02 0.02) = 0.000% HN MET 118 - HB3 LYS+ 55 35.35 +/- 8.06 0.000% * 2.1485% (0.54 0.02 0.02) = 0.000% HN GLU- 75 - HB VAL 13 28.80 +/- 1.89 0.000% * 1.4108% (0.35 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 MET 118 25.07 +/- 2.57 0.000% * 0.3167% (0.08 0.02 0.02) = 0.000% HN CYS 121 - HB3 LYS+ 55 40.10 +/- 9.01 0.000% * 1.3295% (0.33 0.02 0.02) = 0.000% HN MET 118 - HB2 GLU- 75 45.29 +/-10.94 0.000% * 0.2817% (0.07 0.02 0.02) = 0.000% HN MET 118 - HB VAL 13 51.68 +/-11.79 0.000% * 2.0132% (0.50 0.02 0.02) = 0.000% HN GLU- 75 - HB3 MET 118 48.68 +/-11.63 0.000% * 0.3587% (0.09 0.02 0.02) = 0.000% HN ASN 15 - HB2 GLU- 75 27.94 +/- 0.69 0.000% * 0.2493% (0.06 0.02 0.02) = 0.000% HN LYS+ 110 - HB2 PRO 35 39.97 +/- 4.05 0.000% * 1.8377% (0.46 0.02 0.02) = 0.000% HN MET 118 - HB2 PRO 35 51.41 +/- 9.12 0.000% * 2.9699% (0.74 0.02 0.02) = 0.000% HN LYS+ 110 - HB2 GLU- 75 30.55 +/- 3.31 0.000% * 0.1743% (0.04 0.02 0.02) = 0.000% HN CYS 121 - HB VAL 13 55.68 +/-13.05 0.000% * 1.2457% (0.31 0.02 0.02) = 0.000% HN LYS+ 110 - HB VAL 13 42.70 +/- 4.73 0.000% * 1.2457% (0.31 0.02 0.02) = 0.000% HN CYS 121 - HB2 GLU- 75 49.69 +/-12.66 0.000% * 0.1743% (0.04 0.02 0.02) = 0.000% HN CYS 121 - HB2 PRO 35 55.37 +/-11.15 0.000% * 1.8377% (0.46 0.02 0.02) = 0.000% HN GLU- 75 - HB2 PRO 116 45.37 +/-10.22 0.000% * 0.1290% (0.03 0.02 0.02) = 0.000% HN ASN 15 - HB3 MET 118 51.07 +/-12.13 0.000% * 0.4529% (0.11 0.02 0.02) = 0.000% HN ASN 15 - HB2 PRO 116 47.88 +/-10.10 0.000% * 0.1628% (0.04 0.02 0.02) = 0.000% Reference assignment not found: HN MET 118 - HB3 LYS+ 117 Distance limit 4.59 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 = 0.0457, support = 1.22, residual support = 2.41: O HN LYS+ 117 - HB2 PRO 116 2.64 +/- 0.57 96.880% * 38.9906% (0.05 1.22 2.41) = 99.744% kept HN ARG+ 53 - HB3 LYS+ 55 6.49 +/- 0.74 1.657% * 4.2952% (0.31 0.02 0.02) = 0.188% HN LYS+ 117 - HB3 MET 118 6.40 +/- 0.74 1.421% * 1.7714% (0.13 0.02 1.63) = 0.066% HN CYS 123 - HB3 MET 118 11.97 +/- 0.95 0.032% * 1.0961% (0.08 0.02 0.02) = 0.001% HN ARG+ 53 - HB VAL 13 16.92 +/- 3.19 0.005% * 4.0247% (0.29 0.02 0.02) = 0.001% HN ARG+ 53 - HB2 PRO 35 23.73 +/- 0.57 0.000% * 5.9373% (0.43 0.02 0.02) = 0.000% HN CYS 123 - HB2 PRO 116 16.59 +/- 1.13 0.004% * 0.3941% (0.03 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 LYS+ 55 34.11 +/- 7.31 0.000% * 7.4365% (0.54 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 75 44.40 +/-10.05 0.000% * 0.9749% (0.07 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 GLU- 75 23.96 +/- 0.50 0.000% * 0.5631% (0.04 0.02 0.02) = 0.000% HN CYS 123 - HB3 LYS+ 55 44.56 +/-10.89 0.000% * 4.6016% (0.33 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 PRO 35 50.63 +/- 8.50 0.000% * 10.2794% (0.74 0.02 0.02) = 0.000% HN ARG+ 53 - HB3 MET 118 39.81 +/- 9.97 0.000% * 1.0232% (0.07 0.02 0.02) = 0.000% HN LYS+ 117 - HB VAL 13 50.77 +/-10.69 0.000% * 6.9681% (0.50 0.02 0.02) = 0.000% HN CYS 123 - HB2 PRO 35 58.97 +/-13.56 0.000% * 6.3607% (0.46 0.02 0.02) = 0.000% HN CYS 123 - HB2 GLU- 75 53.62 +/-14.98 0.000% * 0.6033% (0.04 0.02 0.02) = 0.000% HN CYS 123 - HB VAL 13 59.59 +/-14.85 0.000% * 4.3118% (0.31 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 PRO 116 36.16 +/- 8.39 0.000% * 0.3679% (0.03 0.02 0.02) = 0.000% Reference assignment not found: HN LYS+ 117 - HB3 LYS+ 117 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 4211 (8.07, 4.22, 56.96 ppm): 42 chemical-shift based assignments, quality = 0.145, support = 3.16, residual support = 29.1: O HN GLU- 75 - HA GLU- 75 2.18 +/- 0.01 94.463% * 63.2876% (0.15 3.16 29.13) = 99.852% kept HN ASN 15 - HA GLU- 12 3.79 +/- 0.42 4.277% * 1.6738% (0.61 0.02 5.32) = 0.120% HN LYS+ 110 - HA LYS+ 108 5.94 +/- 1.14 0.931% * 1.4381% (0.52 0.02 0.02) = 0.022% HN ASN 15 - HA GLU- 10 6.65 +/- 1.26 0.297% * 1.0950% (0.40 0.02 0.02) = 0.005% HN LYS+ 110 - HA GLU- 107 8.89 +/- 0.80 0.025% * 0.5465% (0.20 0.02 0.02) = 0.000% HN GLU- 75 - HA ASP- 82 11.19 +/- 0.31 0.005% * 1.0039% (0.36 0.02 0.02) = 0.000% HN GLU- 75 - HA GLU- 64 14.60 +/- 0.36 0.001% * 0.3688% (0.13 0.02 0.02) = 0.000% HN GLU- 75 - HA GLU- 10 22.75 +/- 1.26 0.000% * 1.5180% (0.55 0.02 0.02) = 0.000% HN MET 118 - HA LYS+ 108 26.52 +/- 4.25 0.000% * 1.4381% (0.52 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 107 28.92 +/- 5.42 0.000% * 0.5465% (0.20 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 64 20.45 +/- 2.65 0.000% * 0.3435% (0.12 0.02 0.02) = 0.000% HN ASN 15 - HA ASP- 82 21.91 +/- 1.10 0.000% * 0.7241% (0.26 0.02 0.02) = 0.000% HN GLU- 75 - HA GLU- 12 27.50 +/- 1.48 0.000% * 2.3205% (0.84 0.02 0.02) = 0.000% HN CYS 121 - HA LYS+ 108 32.02 +/- 5.00 0.000% * 1.4381% (0.52 0.02 0.02) = 0.000% HN GLU- 75 - HA LYS+ 108 30.43 +/- 2.40 0.000% * 1.5441% (0.56 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 107 34.26 +/- 6.12 0.000% * 0.5465% (0.20 0.02 0.02) = 0.000% HN GLU- 75 - HA GLU- 107 28.50 +/- 2.77 0.000% * 0.5868% (0.21 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 12 49.66 +/-11.59 0.000% * 2.1612% (0.78 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 10 36.32 +/- 4.85 0.000% * 1.4138% (0.51 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 75 27.08 +/- 0.68 0.000% * 0.2887% (0.10 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 12 40.51 +/- 4.79 0.000% * 2.1612% (0.78 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 64 36.94 +/- 8.44 0.000% * 0.3435% (0.12 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 108 35.07 +/- 5.65 0.000% * 0.4293% (0.16 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 12 53.70 +/-12.98 0.000% * 2.1612% (0.78 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 75 46.90 +/-10.88 0.000% * 0.3728% (0.14 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 10 46.61 +/-10.19 0.000% * 1.4138% (0.51 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 64 41.56 +/-10.17 0.000% * 0.3435% (0.12 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 64 29.39 +/- 0.67 0.000% * 0.2661% (0.10 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 75 32.65 +/- 3.29 0.000% * 0.3728% (0.14 0.02 0.02) = 0.000% HN ASN 15 - HA LYS+ 108 38.98 +/- 2.89 0.000% * 1.1138% (0.40 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 10 50.77 +/-11.68 0.000% * 1.4138% (0.51 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 107 37.20 +/- 6.67 0.000% * 0.1631% (0.06 0.02 0.02) = 0.000% HN LYS+ 110 - HA ASP- 82 41.74 +/- 3.62 0.000% * 0.9350% (0.34 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 75 51.23 +/-12.66 0.000% * 0.3728% (0.14 0.02 0.02) = 0.000% HN MET 118 - HA ASP- 82 54.33 +/-11.05 0.000% * 0.9350% (0.34 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 107 38.43 +/- 2.12 0.000% * 0.4232% (0.15 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 12 56.21 +/-13.58 0.000% * 0.6452% (0.23 0.02 0.02) = 0.000% HN CYS 121 - HA ASP- 82 58.51 +/-12.88 0.000% * 0.9350% (0.34 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 64 44.20 +/-10.90 0.000% * 0.1026% (0.04 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 10 53.26 +/-12.39 0.000% * 0.4221% (0.15 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 75 53.64 +/-13.31 0.000% * 0.1113% (0.04 0.02 0.02) = 0.000% HN VAL 122 - HA ASP- 82 60.85 +/-13.64 0.000% * 0.2791% (0.10 0.02 0.02) = 0.000% Reference assignment not found: HN MET 118 - HA LYS+ 117 Distance limit 4.08 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 = 0.0837, support = 2.55, residual support = 12.1: O T HA LYS+ 108 - HB2 LYS+ 108 2.75 +/- 0.15 83.067% * 33.3748% (0.08 2.56 12.14) = 99.725% kept T HA GLU- 12 - HB VAL 13 5.34 +/- 0.69 2.300% * 1.6751% (0.54 0.02 0.75) = 0.139% HA GLU- 54 - HB3 LYS+ 55 5.88 +/- 0.31 0.930% * 1.7632% (0.57 0.02 11.32) = 0.059% T HA GLU- 107 - HB2 LYS+ 108 4.44 +/- 0.57 6.375% * 0.0779% (0.03 0.02 3.81) = 0.018% HA GLU- 109 - HB2 LYS+ 108 5.46 +/- 0.19 1.497% * 0.3064% (0.10 0.02 9.46) = 0.016% T HA ASN 76 - HB2 GLU- 75 4.45 +/- 0.21 4.903% * 0.0749% (0.02 0.02 0.02) = 0.013% T HA GLU- 10 - HB VAL 13 9.35 +/- 1.59 0.127% * 1.8308% (0.59 0.02 0.02) = 0.008% HA ALA 11 - HB VAL 13 7.55 +/- 0.89 0.274% * 0.7477% (0.24 0.02 0.02) = 0.007% HA SER 49 - HB3 LYS+ 55 8.94 +/- 0.71 0.088% * 2.0922% (0.67 0.02 0.02) = 0.007% HA PRO 59 - HB3 LYS+ 55 9.18 +/- 0.54 0.067% * 1.1951% (0.38 0.02 0.02) = 0.003% HA ALA 42 - HB2 PRO 35 11.92 +/- 0.43 0.014% * 2.5801% (0.83 0.02 0.02) = 0.001% HB3 SER 49 - HB3 LYS+ 55 11.20 +/- 0.74 0.021% * 1.0275% (0.33 0.02 0.02) = 0.001% T HA ASP- 82 - HB2 PRO 35 11.20 +/- 0.38 0.019% * 0.8252% (0.27 0.02 0.02) = 0.001% T HA GLU- 10 - HB3 LYS+ 55 15.81 +/- 3.29 0.006% * 1.7632% (0.57 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 75 10.32 +/- 0.54 0.034% * 0.2601% (0.08 0.02 0.02) = 0.000% T HA ASN 119 - HB2 PRO 116 7.77 +/- 0.92 0.244% * 0.0355% (0.01 0.02 0.02) = 0.000% HA GLU- 54 - HB VAL 13 19.42 +/- 3.38 0.001% * 1.8308% (0.59 0.02 0.02) = 0.000% T HA GLU- 10 - HB2 PRO 35 19.48 +/- 2.48 0.001% * 2.2331% (0.72 0.02 0.02) = 0.000% HA ALA 42 - HB3 LYS+ 55 17.88 +/- 0.40 0.001% * 2.0372% (0.65 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 LYS+ 55 20.54 +/- 4.37 0.001% * 1.7632% (0.57 0.02 0.02) = 0.000% T HB3 SER 49 - HB2 PRO 35 17.44 +/- 0.87 0.001% * 1.3013% (0.42 0.02 0.02) = 0.000% HA GLU- 109 - HB3 LYS+ 55 21.13 +/- 4.38 0.001% * 2.0691% (0.67 0.02 0.02) = 0.000% HA SER 49 - HB2 PRO 35 19.60 +/- 0.62 0.001% * 2.6498% (0.85 0.02 0.02) = 0.000% HA ALA 11 - HB3 LYS+ 55 17.86 +/- 2.83 0.002% * 0.7201% (0.23 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 LYS+ 55 20.28 +/- 2.37 0.001% * 1.6132% (0.52 0.02 0.02) = 0.000% HA PRO 59 - HB2 LYS+ 108 16.11 +/- 3.68 0.005% * 0.1770% (0.06 0.02 0.02) = 0.000% T HA GLU- 107 - HB3 LYS+ 55 20.24 +/- 4.01 0.001% * 0.5264% (0.17 0.02 0.02) = 0.000% T HA ASN 76 - HB2 PRO 35 19.67 +/- 0.37 0.001% * 0.7433% (0.24 0.02 0.02) = 0.000% T HA GLU- 12 - HB2 PRO 35 23.77 +/- 1.29 0.000% * 2.0431% (0.66 0.02 0.02) = 0.000% HA SER 49 - HB VAL 13 24.76 +/- 2.43 0.000% * 2.1725% (0.70 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 75 15.67 +/- 0.61 0.003% * 0.1526% (0.05 0.02 0.02) = 0.000% HA ALA 11 - HB2 PRO 35 21.93 +/- 1.98 0.000% * 0.9119% (0.29 0.02 0.02) = 0.000% T HA ASP- 82 - HB2 GLU- 75 14.85 +/- 0.31 0.004% * 0.0832% (0.03 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 75 18.40 +/- 0.49 0.001% * 0.2671% (0.09 0.02 0.02) = 0.000% HA PRO 59 - HB2 PRO 35 24.88 +/- 0.47 0.000% * 1.5136% (0.49 0.02 0.02) = 0.000% T HB3 SER 49 - HB VAL 13 24.28 +/- 2.38 0.000% * 1.0669% (0.34 0.02 0.02) = 0.000% HA SER 49 - HB2 LYS+ 108 22.27 +/- 5.23 0.001% * 0.3098% (0.10 0.02 0.02) = 0.000% HA ALA 42 - HB VAL 13 27.56 +/- 1.95 0.000% * 2.1154% (0.68 0.02 0.02) = 0.000% HA GLU- 54 - HB2 PRO 35 27.70 +/- 0.33 0.000% * 2.2331% (0.72 0.02 0.02) = 0.000% HA GLU- 54 - HB2 LYS+ 108 24.54 +/- 4.89 0.001% * 0.2611% (0.08 0.02 0.02) = 0.000% T HA ASP- 82 - HB VAL 13 24.60 +/- 2.84 0.000% * 0.6765% (0.22 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 18.55 +/- 0.79 0.001% * 0.1312% (0.04 0.02 0.02) = 0.000% HA GLU- 109 - HB2 PRO 116 21.63 +/- 3.27 0.001% * 0.1394% (0.04 0.02 0.02) = 0.000% T HA ASN 76 - HB3 LYS+ 55 25.29 +/- 1.05 0.000% * 0.5869% (0.19 0.02 0.02) = 0.000% HA PRO 59 - HB VAL 13 29.20 +/- 1.98 0.000% * 1.2410% (0.40 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 PRO 116 23.82 +/- 4.00 0.001% * 0.1188% (0.04 0.02 0.02) = 0.000% T HA ASP- 82 - HB3 LYS+ 55 26.75 +/- 1.17 0.000% * 0.6515% (0.21 0.02 0.02) = 0.000% T HB3 SER 49 - HB2 LYS+ 108 24.59 +/- 5.18 0.000% * 0.1521% (0.05 0.02 0.02) = 0.000% T HA GLU- 10 - HB2 GLU- 75 24.75 +/- 1.20 0.000% * 0.2251% (0.07 0.02 0.02) = 0.000% HA GLU- 109 - HB2 PRO 35 38.95 +/- 3.66 0.000% * 2.6205% (0.84 0.02 0.02) = 0.000% HA ALA 42 - HB2 LYS+ 108 27.66 +/- 3.24 0.000% * 0.3016% (0.10 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 75 25.01 +/- 0.70 0.000% * 0.2251% (0.07 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 PRO 35 38.66 +/- 3.01 0.000% * 2.2331% (0.72 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 PRO 116 26.33 +/- 5.05 0.001% * 0.0355% (0.01 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 GLU- 75 27.84 +/- 2.30 0.000% * 0.2251% (0.07 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 75 29.23 +/- 2.80 0.000% * 0.2642% (0.08 0.02 0.02) = 0.000% T HA ASN 119 - HB3 LYS+ 55 38.28 +/- 8.41 0.000% * 0.5264% (0.17 0.02 0.02) = 0.000% HA GLU- 109 - HB VAL 13 41.96 +/- 4.05 0.000% * 2.1485% (0.69 0.02 0.02) = 0.000% T HA ASN 76 - HB VAL 13 33.64 +/- 1.99 0.000% * 0.6094% (0.20 0.02 0.02) = 0.000% T HA LYS+ 108 - HB VAL 13 41.64 +/- 3.91 0.000% * 1.8308% (0.59 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 GLU- 75 25.80 +/- 2.74 0.000% * 0.0672% (0.02 0.02 0.02) = 0.000% HA GLU- 54 - HB2 PRO 116 34.65 +/- 8.74 0.000% * 0.1188% (0.04 0.02 0.02) = 0.000% T HA ASN 119 - HB2 LYS+ 108 30.16 +/- 5.09 0.000% * 0.0779% (0.03 0.02 0.02) = 0.000% T HA GLU- 12 - HB2 GLU- 75 29.74 +/- 1.38 0.000% * 0.2060% (0.07 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 PRO 35 37.51 +/- 2.73 0.000% * 0.6666% (0.21 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 75 27.72 +/- 1.42 0.000% * 0.0919% (0.03 0.02 0.02) = 0.000% HA SER 49 - HB2 PRO 116 34.13 +/- 6.58 0.000% * 0.1410% (0.05 0.02 0.02) = 0.000% T HA GLU- 10 - HB2 LYS+ 108 35.30 +/- 4.72 0.000% * 0.2611% (0.08 0.02 0.02) = 0.000% HA PRO 59 - HB2 PRO 116 32.45 +/- 6.63 0.000% * 0.0805% (0.03 0.02 0.02) = 0.000% T HA ASN 76 - HB2 LYS+ 108 30.52 +/- 2.53 0.000% * 0.0869% (0.03 0.02 0.02) = 0.000% T HA ASN 76 - HB2 PRO 116 46.64 +/-11.33 0.000% * 0.0395% (0.01 0.02 0.02) = 0.000% T HA GLU- 107 - HB VAL 13 41.20 +/- 2.43 0.000% * 0.5466% (0.18 0.02 0.02) = 0.000% T HA ASN 119 - HB VAL 13 54.25 +/-12.30 0.000% * 0.5466% (0.18 0.02 0.02) = 0.000% T HA GLU- 12 - HB2 LYS+ 108 39.76 +/- 3.98 0.000% * 0.2389% (0.08 0.02 0.02) = 0.000% HB3 SER 49 - HB2 PRO 116 35.73 +/- 6.77 0.000% * 0.0692% (0.02 0.02 0.02) = 0.000% T HA ASN 119 - HB2 GLU- 75 48.09 +/-11.83 0.000% * 0.0672% (0.02 0.02 0.02) = 0.000% HA ALA 42 - HB2 PRO 116 41.19 +/- 7.95 0.000% * 0.1373% (0.04 0.02 0.02) = 0.000% T HA ASN 119 - HB2 PRO 35 53.98 +/-10.30 0.000% * 0.6666% (0.21 0.02 0.02) = 0.000% HA ALA 11 - HB2 LYS+ 108 37.31 +/- 4.62 0.000% * 0.1066% (0.03 0.02 0.02) = 0.000% T HA ASP- 82 - HB2 LYS+ 108 39.34 +/- 2.42 0.000% * 0.0965% (0.03 0.02 0.02) = 0.000% T HA GLU- 10 - HB2 PRO 116 44.71 +/- 9.40 0.000% * 0.1188% (0.04 0.02 0.02) = 0.000% T HA GLU- 12 - HB2 PRO 116 47.71 +/-10.58 0.000% * 0.1087% (0.03 0.02 0.02) = 0.000% HA ALA 11 - HB2 PRO 116 45.86 +/- 9.53 0.000% * 0.0485% (0.02 0.02 0.02) = 0.000% T HA ASP- 82 - HB2 PRO 116 52.55 +/-10.18 0.000% * 0.0439% (0.01 0.02 0.02) = 0.000% Reference assignment not found: HA LYS+ 117 - HB3 LYS+ 117 Distance limit 5.50 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) 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) 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 3.64 +/- 0.02 99.996% * 99.6592% (0.79 4.65 16.97) = 100.000% kept HN ILE 68 - HB3 PRO 35 20.08 +/- 0.39 0.004% * 0.1546% (0.28 0.02 0.02) = 0.000% HN GLN 102 - HB3 PRO 35 26.56 +/- 0.47 0.001% * 0.1863% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4217 (4.68, 2.14, 27.70 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA VAL 99 - HG2 PRO 104 15.65 +/- 1.20 81.050% * 1.3776% (0.03 0.02 0.02) = 43.648% HA LYS+ 120 - HG2 PRO 112 23.42 +/- 2.80 9.350% * 9.4250% (0.22 0.02 0.02) = 34.449% HA TYR 83 - HG2 PRO 104 29.74 +/- 1.79 1.770% * 8.7516% (0.20 0.02 0.02) = 6.056% HA PRO 35 - HG2 PRO 104 33.03 +/- 1.74 0.934% * 7.4576% (0.17 0.02 0.02) = 2.722% HA VAL 99 - HG2 PRO 112 30.82 +/- 5.09 2.269% * 2.7641% (0.06 0.02 0.02) = 2.452% HA TYR 83 - HG2 PRO 112 42.76 +/- 6.20 0.299% * 17.5594% (0.40 0.02 0.02) = 2.050% HA LYS+ 120 - HG2 PRO 104 40.11 +/- 9.27 1.026% * 4.6974% (0.11 0.02 0.02) = 1.885% HA GLN 16 - HG2 PRO 104 29.47 +/- 1.45 1.878% * 2.2263% (0.05 0.02 0.02) = 1.634% HA PRO 35 - HG2 PRO 112 42.51 +/- 5.24 0.279% * 14.9631% (0.34 0.02 0.02) = 1.632% HA ASN 89 - HG2 PRO 104 38.22 +/- 2.24 0.417% * 8.7516% (0.20 0.02 0.02) = 1.427% HA ASN 89 - HG2 PRO 112 47.49 +/- 6.07 0.151% * 17.5594% (0.40 0.02 0.02) = 1.036% HA GLN 16 - HG2 PRO 112 38.87 +/- 5.87 0.577% * 4.4669% (0.10 0.02 0.02) = 1.008% Peak unassigned. Peak 4218 (0.29, 1.87, 50.27 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 3.17, residual support = 9.03: * QD2 LEU 23 - HD3 PRO 52 2.23 +/- 0.31 100.000% * 99.3684% (0.99 3.17 9.03) = 100.000% kept QG1 VAL 122 - HD3 PRO 52 38.80 +/- 9.43 0.000% * 0.6316% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4219 (0.84, 1.87, 50.27 ppm): 9 chemical-shift based assignments, quality = 0.866, support = 4.2, residual support = 25.7: * QD1 ILE 29 - HD3 PRO 52 3.28 +/- 0.85 99.428% * 97.5715% (0.87 4.20 25.71) = 99.999% kept QD2 LEU 17 - HD3 PRO 52 8.79 +/- 0.72 0.365% * 0.2009% (0.37 0.02 0.02) = 0.001% QG2 VAL 13 - HD3 PRO 52 15.14 +/- 1.92 0.032% * 0.5064% (0.94 0.02 0.02) = 0.000% QG2 ILE 100 - HD3 PRO 52 11.25 +/- 0.63 0.132% * 0.1192% (0.22 0.02 0.02) = 0.000% QG1 VAL 13 - HD3 PRO 52 16.54 +/- 1.88 0.016% * 0.4644% (0.87 0.02 0.02) = 0.000% QG1 VAL 94 - HD3 PRO 52 14.61 +/- 0.79 0.021% * 0.3247% (0.61 0.02 0.02) = 0.000% QD2 LEU 90 - HD3 PRO 52 20.11 +/- 1.89 0.003% * 0.1488% (0.28 0.02 0.02) = 0.000% QD1 LEU 90 - HD3 PRO 52 20.86 +/- 1.90 0.003% * 0.1335% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 117 - HD3 PRO 52 37.55 +/- 8.32 0.000% * 0.5306% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.452, support = 5.89, residual support = 124.9: O T HB2 PRO 52 - HD2 PRO 52 3.71 +/- 0.24 93.940% * 95.9727% (0.45 5.89 124.92) = 99.971% kept HB2 GLU- 50 - HD2 PRO 52 6.72 +/- 0.66 2.825% * 0.4484% (0.62 0.02 0.02) = 0.014% HA1 GLY 58 - HD2 PRO 52 7.38 +/- 0.88 2.611% * 0.4699% (0.65 0.02 0.02) = 0.014% HG3 GLU- 10 - HD2 PRO 52 12.43 +/- 3.40 0.429% * 0.0938% (0.13 0.02 0.02) = 0.000% HG3 MET 97 - HD2 PRO 52 12.87 +/- 1.17 0.061% * 0.4699% (0.65 0.02 0.02) = 0.000% HG3 GLN 16 - HD2 PRO 52 12.81 +/- 1.47 0.070% * 0.1055% (0.15 0.02 0.02) = 0.000% HG3 GLN 102 - HD2 PRO 52 16.22 +/- 0.80 0.015% * 0.3796% (0.53 0.02 0.02) = 0.000% HG3 GLU- 18 - HD2 PRO 52 16.65 +/- 0.67 0.012% * 0.4252% (0.59 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 52 13.92 +/- 0.63 0.034% * 0.1318% (0.18 0.02 0.02) = 0.000% HG3 GLU- 109 - HD2 PRO 52 24.02 +/- 3.81 0.003% * 0.3256% (0.45 0.02 0.02) = 0.000% HG2 PRO 112 - HD2 PRO 52 29.07 +/- 5.16 0.001% * 0.4738% (0.66 0.02 0.02) = 0.000% HG3 MET 126 - HD2 PRO 52 57.56 +/-13.54 0.000% * 0.4730% (0.66 0.02 0.02) = 0.000% HG2 MET 126 - HD2 PRO 52 57.64 +/-13.59 0.000% * 0.2308% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.25, residual support = 124.9: * O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.986% * 98.9895% (0.99 5.25 124.92) = 100.000% kept HD3 ARG+ 53 - HD3 PRO 52 8.48 +/- 0.92 0.010% * 0.2883% (0.76 0.02 24.02) = 0.000% HD3 ARG+ 22 - HD3 PRO 52 9.31 +/- 0.58 0.005% * 0.3739% (0.98 0.02 0.02) = 0.000% HE3 LYS+ 63 - HD3 PRO 52 20.69 +/- 0.81 0.000% * 0.3483% (0.91 0.02 0.02) = 0.000% Distance limit 4.11 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 = 3.63, residual support = 124.9: * O HG2 PRO 52 - HD3 PRO 52 2.51 +/- 0.29 99.615% * 98.6700% (0.72 3.63 124.92) = 99.999% kept HD3 LYS+ 55 - HD3 PRO 52 6.70 +/- 1.02 0.369% * 0.3359% (0.44 0.02 1.50) = 0.001% HG13 ILE 19 - HD3 PRO 52 13.14 +/- 0.76 0.008% * 0.4241% (0.56 0.02 0.02) = 0.000% HB2 GLN 16 - HD3 PRO 52 13.31 +/- 1.01 0.007% * 0.4544% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 81 - HD3 PRO 52 21.79 +/- 1.05 0.000% * 0.1156% (0.15 0.02 0.02) = 0.000% Distance limit 4.74 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 = 4.58, residual support = 124.9: * O T HG3 PRO 52 - HD3 PRO 52 2.67 +/- 0.27 99.638% * 97.6078% (0.76 4.58 124.92) = 99.999% kept T HG2 PRO 59 - HD3 PRO 52 7.65 +/- 0.68 0.289% * 0.1902% (0.34 0.02 0.02) = 0.001% HG13 ILE 48 - HD3 PRO 52 9.97 +/- 0.73 0.052% * 0.2934% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD3 PRO 52 13.33 +/- 0.81 0.007% * 0.5275% (0.94 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 52 13.69 +/- 0.61 0.006% * 0.4658% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 60 - HD3 PRO 52 14.45 +/- 0.77 0.005% * 0.1902% (0.34 0.02 0.02) = 0.000% QB ALA 70 - HD3 PRO 52 17.15 +/- 0.53 0.002% * 0.5148% (0.91 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 PRO 52 25.00 +/- 4.71 0.001% * 0.1242% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 72 - HD3 PRO 52 21.46 +/- 0.63 0.000% * 0.0860% (0.15 0.02 0.02) = 0.000% Distance limit 4.90 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) Peak 4226 (1.47, 1.68, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.956, support = 3.97, residual support = 124.9: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.992% * 96.5251% (0.96 3.97 124.92) = 100.000% kept T HG2 PRO 59 - HG2 PRO 52 9.63 +/- 0.73 0.004% * 0.3718% (0.73 0.02 0.02) = 0.000% HG13 ILE 48 - HG2 PRO 52 12.21 +/- 0.78 0.001% * 0.4491% (0.88 0.02 0.02) = 0.000% HB3 LEU 67 - HG2 PRO 52 14.85 +/- 0.52 0.000% * 0.4822% (0.95 0.02 0.02) = 0.000% QB ALA 70 - HG3 ARG+ 84 12.38 +/- 0.83 0.001% * 0.1076% (0.21 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 ARG+ 84 14.22 +/- 1.04 0.000% * 0.2027% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG2 PRO 52 15.25 +/- 0.74 0.000% * 0.2754% (0.54 0.02 0.02) = 0.000% T HG3 LYS+ 60 - HG2 PRO 52 16.48 +/- 0.76 0.000% * 0.3718% (0.73 0.02 0.02) = 0.000% QB ALA 70 - HG2 PRO 52 17.18 +/- 0.46 0.000% * 0.2560% (0.50 0.02 0.02) = 0.000% HG LEU 90 - HG3 ARG+ 84 13.92 +/- 1.78 0.001% * 0.0405% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG3 ARG+ 84 16.56 +/- 1.02 0.000% * 0.1158% (0.23 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 ARG+ 84 18.77 +/- 1.15 0.000% * 0.2045% (0.40 0.02 0.02) = 0.000% HG13 ILE 48 - HG3 ARG+ 84 19.43 +/- 0.79 0.000% * 0.1888% (0.37 0.02 0.02) = 0.000% T HG2 PRO 59 - HG3 ARG+ 84 21.12 +/- 1.04 0.000% * 0.1563% (0.31 0.02 0.02) = 0.000% HG LEU 90 - HG2 PRO 52 23.10 +/- 1.95 0.000% * 0.0963% (0.19 0.02 0.02) = 0.000% T HG3 LYS+ 60 - HG3 ARG+ 84 25.95 +/- 0.79 0.000% * 0.1563% (0.31 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.904, support = 4.39, residual support = 124.9: * O T HD2 PRO 52 - HG2 PRO 52 2.70 +/- 0.29 99.619% * 98.3126% (0.90 4.39 124.92) = 99.999% kept HD3 ARG+ 22 - HG2 PRO 52 8.12 +/- 0.71 0.170% * 0.4250% (0.86 0.02 0.02) = 0.001% HD3 ARG+ 53 - HG2 PRO 52 7.85 +/- 0.41 0.208% * 0.2683% (0.54 0.02 24.02) = 0.001% HD2 PRO 52 - HG3 ARG+ 84 19.31 +/- 0.98 0.001% * 0.1884% (0.38 0.02 0.02) = 0.000% HD3 ARG+ 22 - HG3 ARG+ 84 19.45 +/- 1.46 0.001% * 0.1786% (0.36 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG2 PRO 52 22.69 +/- 0.80 0.000% * 0.3621% (0.73 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG3 ARG+ 84 25.77 +/- 1.54 0.000% * 0.1522% (0.31 0.02 0.02) = 0.000% HD3 ARG+ 53 - HG3 ARG+ 84 25.35 +/- 1.71 0.000% * 0.1128% (0.23 0.02 0.02) = 0.000% Distance limit 5.07 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 = 0.904, support = 5.4, residual support = 124.9: * O HB2 PRO 52 - HG2 PRO 52 2.96 +/- 0.00 80.012% * 94.7883% (0.90 5.40 124.92) = 99.978% kept HG3 GLU- 54 - HG2 PRO 52 4.54 +/- 1.12 17.376% * 0.0735% (0.19 0.02 12.84) = 0.017% HG3 GLU- 18 - HG3 ARG+ 84 5.99 +/- 0.83 1.990% * 0.1193% (0.31 0.02 0.50) = 0.003% HG3 GLU- 10 - HG2 PRO 52 11.68 +/- 4.06 0.266% * 0.3101% (0.80 0.02 0.02) = 0.001% HA1 GLY 58 - HG2 PRO 52 8.46 +/- 0.59 0.166% * 0.2102% (0.54 0.02 0.02) = 0.000% HB2 GLU- 50 - HG2 PRO 52 9.16 +/- 0.27 0.090% * 0.2550% (0.66 0.02 0.02) = 0.000% T HG3 GLN 16 - HG2 PRO 52 12.06 +/- 1.43 0.023% * 0.3220% (0.83 0.02 0.02) = 0.000% HB3 ASN 15 - HG2 PRO 52 14.19 +/- 1.92 0.011% * 0.2550% (0.66 0.02 0.02) = 0.000% T HG3 MET 97 - HG3 ARG+ 84 11.72 +/- 0.93 0.024% * 0.0884% (0.23 0.02 0.02) = 0.000% T HG3 MET 97 - HG2 PRO 52 13.87 +/- 0.96 0.009% * 0.2102% (0.54 0.02 0.02) = 0.000% T HG3 GLN 16 - HG3 ARG+ 84 14.56 +/- 1.73 0.008% * 0.1354% (0.35 0.02 0.02) = 0.000% HB3 GLU- 45 - HG2 PRO 52 16.39 +/- 0.31 0.003% * 0.3427% (0.88 0.02 0.02) = 0.000% T HG3 GLN 102 - HG2 PRO 52 16.85 +/- 0.85 0.002% * 0.3220% (0.83 0.02 0.02) = 0.000% HG3 GLU- 10 - HG3 ARG+ 84 16.84 +/- 3.20 0.005% * 0.1304% (0.34 0.02 0.02) = 0.000% HG3 GLU- 18 - HG2 PRO 52 17.45 +/- 0.32 0.002% * 0.2837% (0.73 0.02 0.02) = 0.000% HB2 GLU- 50 - HG3 ARG+ 84 15.75 +/- 0.88 0.004% * 0.1072% (0.28 0.02 0.02) = 0.000% HB3 ASN 15 - HG3 ARG+ 84 17.12 +/- 2.20 0.003% * 0.1072% (0.28 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 ARG+ 84 17.01 +/- 1.17 0.002% * 0.1441% (0.37 0.02 0.02) = 0.000% HB2 PRO 52 - HG3 ARG+ 84 19.19 +/- 1.30 0.001% * 0.1476% (0.38 0.02 0.02) = 0.000% HG3 GLU- 109 - HG2 PRO 52 24.59 +/- 3.54 0.000% * 0.3512% (0.90 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 52 29.62 +/- 5.51 0.000% * 0.3707% (0.95 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 PRO 52 24.30 +/- 4.19 0.000% * 0.0926% (0.24 0.02 0.02) = 0.000% T HG3 GLN 102 - HG3 ARG+ 84 25.87 +/- 1.67 0.000% * 0.1354% (0.35 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 84 24.33 +/- 1.30 0.000% * 0.0884% (0.23 0.02 0.02) = 0.000% HG3 GLU- 54 - HG3 ARG+ 84 23.65 +/- 1.57 0.000% * 0.0309% (0.08 0.02 0.02) = 0.000% T HG3 MET 126 - HG2 PRO 52 57.87 +/-13.94 0.000% * 0.1664% (0.43 0.02 0.02) = 0.000% HG3 GLU- 109 - HG3 ARG+ 84 39.17 +/- 3.83 0.000% * 0.1476% (0.38 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 ARG+ 84 43.43 +/- 5.39 0.000% * 0.1558% (0.40 0.02 0.02) = 0.000% HG3 GLU- 107 - HG3 ARG+ 84 37.74 +/- 3.25 0.000% * 0.0389% (0.10 0.02 0.02) = 0.000% T HG3 MET 126 - HG3 ARG+ 84 69.10 +/-17.20 0.000% * 0.0700% (0.18 0.02 0.02) = 0.000% Distance limit 4.96 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 = 0.946, support = 5.44, residual support = 124.9: * O HB2 PRO 52 - HG3 PRO 52 2.31 +/- 0.00 96.980% * 95.6051% (0.95 5.44 124.92) = 99.998% kept HA1 GLY 58 - HG2 PRO 59 4.55 +/- 0.31 1.775% * 0.0444% (0.12 0.02 19.70) = 0.001% HG3 GLU- 54 - HG3 PRO 52 5.77 +/- 0.98 0.929% * 0.0735% (0.20 0.02 12.84) = 0.001% HG3 GLU- 10 - HG3 PRO 52 10.77 +/- 3.57 0.076% * 0.3102% (0.84 0.02 0.02) = 0.000% HB2 GLU- 50 - HG3 PRO 52 8.11 +/- 0.29 0.052% * 0.2551% (0.69 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 PRO 52 9.29 +/- 0.60 0.025% * 0.2103% (0.57 0.02 0.02) = 0.000% HB2 GLU- 50 - HG2 PRO 59 7.77 +/- 0.75 0.081% * 0.0539% (0.15 0.02 0.02) = 0.000% HG3 GLN 16 - HG3 PRO 52 10.78 +/- 1.38 0.013% * 0.3222% (0.87 0.02 0.02) = 0.000% HB3 GLU- 45 - HG2 PRO 59 9.71 +/- 0.96 0.021% * 0.0725% (0.20 0.02 0.02) = 0.000% HB3 ASN 15 - HG3 PRO 52 13.12 +/- 1.76 0.004% * 0.2551% (0.69 0.02 0.02) = 0.000% HG3 MET 97 - HG3 PRO 52 12.63 +/- 1.01 0.004% * 0.2103% (0.57 0.02 0.02) = 0.000% HG3 GLN 102 - HG2 PRO 59 11.06 +/- 1.20 0.011% * 0.0681% (0.18 0.02 0.02) = 0.000% HB2 PRO 52 - HG2 PRO 59 11.27 +/- 0.56 0.008% * 0.0743% (0.20 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 PRO 52 15.55 +/- 0.32 0.001% * 0.3428% (0.92 0.02 0.02) = 0.000% HG3 GLU- 18 - HG3 PRO 52 15.73 +/- 0.31 0.001% * 0.2838% (0.76 0.02 0.02) = 0.000% HG3 GLN 102 - HG3 PRO 52 17.14 +/- 0.80 0.001% * 0.3222% (0.87 0.02 0.02) = 0.000% HG3 MET 97 - HG2 PRO 59 12.66 +/- 0.88 0.004% * 0.0444% (0.12 0.02 0.02) = 0.000% HG3 GLU- 54 - HG2 PRO 59 13.36 +/- 2.16 0.010% * 0.0155% (0.04 0.02 0.02) = 0.000% HG3 GLU- 109 - HG2 PRO 59 19.78 +/- 3.23 0.001% * 0.0743% (0.20 0.02 0.02) = 0.000% HG3 GLU- 109 - HG3 PRO 52 25.67 +/- 3.52 0.000% * 0.3513% (0.95 0.02 0.02) = 0.000% HG3 GLU- 10 - HG2 PRO 59 19.40 +/- 2.69 0.000% * 0.0656% (0.18 0.02 0.02) = 0.000% HG3 GLN 16 - HG2 PRO 59 19.07 +/- 1.52 0.000% * 0.0681% (0.18 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 PRO 59 18.49 +/- 3.56 0.001% * 0.0196% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 PRO 52 30.66 +/- 5.39 0.000% * 0.3708% (1.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HG2 PRO 59 20.45 +/- 0.50 0.000% * 0.0600% (0.16 0.02 0.02) = 0.000% HG3 GLU- 107 - HG3 PRO 52 25.26 +/- 4.01 0.000% * 0.0926% (0.25 0.02 0.02) = 0.000% HB3 ASN 15 - HG2 PRO 59 21.97 +/- 1.41 0.000% * 0.0539% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 59 25.75 +/- 4.35 0.000% * 0.0784% (0.21 0.02 0.02) = 0.000% HG3 MET 126 - HG3 PRO 52 58.70 +/-14.22 0.000% * 0.1665% (0.45 0.02 0.02) = 0.000% HG3 MET 126 - HG2 PRO 59 55.94 +/-13.11 0.000% * 0.0352% (0.09 0.02 0.02) = 0.000% Distance limit 4.85 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 = 3.94, residual support = 25.7: * T QD1 ILE 29 - HD2 PRO 52 2.84 +/- 0.63 99.696% * 97.2303% (0.62 3.94 25.71) = 99.999% kept QD2 LEU 17 - HD2 PRO 52 8.37 +/- 0.68 0.191% * 0.4527% (0.57 0.02 0.02) = 0.001% QD2 LEU 67 - HD2 PRO 52 9.89 +/- 0.64 0.085% * 0.2541% (0.32 0.02 0.02) = 0.000% QG1 VAL 94 - HD2 PRO 52 14.25 +/- 0.71 0.010% * 0.5173% (0.65 0.02 0.02) = 0.000% T QG1 VAL 13 - HD2 PRO 52 16.24 +/- 1.91 0.006% * 0.4937% (0.62 0.02 0.02) = 0.000% QG2 VAL 13 - HD2 PRO 52 14.81 +/- 1.93 0.010% * 0.2541% (0.32 0.02 0.02) = 0.000% QD2 LEU 90 - HD2 PRO 52 19.71 +/- 1.62 0.002% * 0.3989% (0.50 0.02 0.02) = 0.000% HG2 LYS+ 117 - HD2 PRO 52 37.94 +/- 8.23 0.000% * 0.3989% (0.50 0.02 0.02) = 0.000% Distance limit 5.38 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 = 0.687, support = 4.44, residual support = 124.9: * O T HD2 PRO 52 - HG3 PRO 52 2.50 +/- 0.27 99.644% * 98.8595% (0.69 4.44 124.92) = 99.999% kept HD3 ARG+ 22 - HG3 PRO 52 7.91 +/- 0.78 0.138% * 0.3931% (0.61 0.02 0.02) = 0.001% T HD2 PRO 52 - HG2 PRO 59 7.79 +/- 0.54 0.135% * 0.0941% (0.15 0.02 0.02) = 0.000% HD3 ARG+ 53 - HG3 PRO 52 8.68 +/- 0.41 0.067% * 0.1802% (0.28 0.02 24.02) = 0.000% HD3 ARG+ 22 - HG2 PRO 59 12.62 +/- 0.97 0.008% * 0.0831% (0.13 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG2 PRO 59 13.46 +/- 0.90 0.005% * 0.0614% (0.09 0.02 0.02) = 0.000% HD3 ARG+ 53 - HG2 PRO 59 14.69 +/- 1.31 0.003% * 0.0381% (0.06 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG3 PRO 52 22.48 +/- 0.77 0.000% * 0.2905% (0.45 0.02 0.02) = 0.000% Distance limit 5.03 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 = 2.68, residual support = 9.03: * QD2 LEU 23 - HG3 PRO 52 2.74 +/- 0.34 98.370% * 98.9404% (0.99 2.68 9.03) = 99.997% kept QD2 LEU 23 - HG2 PRO 59 5.71 +/- 0.60 1.630% * 0.1562% (0.21 0.02 0.02) = 0.003% QG1 VAL 122 - HG3 PRO 52 40.12 +/- 9.97 0.000% * 0.7458% (1.00 0.02 0.02) = 0.000% QG1 VAL 122 - HG2 PRO 59 37.53 +/- 9.09 0.000% * 0.1576% (0.21 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 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 = 0.869, support = 5.89, residual support = 124.9: * O T HD2 PRO 52 - HB2 PRO 52 3.71 +/- 0.24 97.337% * 98.9211% (0.87 5.89 124.92) = 99.993% kept HD3 ARG+ 53 - HB2 PRO 52 7.07 +/- 0.44 2.269% * 0.2565% (0.66 0.02 24.02) = 0.006% HD3 ARG+ 22 - HB2 PRO 52 9.77 +/- 0.90 0.351% * 0.3327% (0.86 0.02 0.02) = 0.001% HD2 PRO 52 - HB VAL 80 15.54 +/- 0.69 0.018% * 0.0489% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 22 - HB VAL 80 16.34 +/- 1.10 0.015% * 0.0485% (0.13 0.02 0.02) = 0.000% HE3 LYS+ 63 - HB2 PRO 52 24.11 +/- 0.79 0.001% * 0.3098% (0.80 0.02 0.02) = 0.000% HE3 LYS+ 63 - HB VAL 80 19.87 +/- 1.60 0.005% * 0.0451% (0.12 0.02 0.02) = 0.000% HD3 ARG+ 53 - HB VAL 80 22.70 +/- 0.96 0.002% * 0.0374% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 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 = 6.07, residual support = 124.9: * O HD2 PRO 52 - HB3 PRO 52 4.03 +/- 0.13 99.409% * 99.7390% (0.20 6.07 124.92) = 99.998% kept HD3 ARG+ 22 - HB3 PRO 52 9.68 +/- 0.83 0.591% * 0.2610% (0.16 0.02 0.02) = 0.002% Distance limit 5.50 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 = 0.658, support = 5.89, residual support = 124.9: * O T HB2 PRO 52 - HD2 PRO 52 3.71 +/- 0.24 93.910% * 96.8245% (0.66 5.89 124.92) = 99.982% kept HB2 GLU- 50 - HD2 PRO 52 6.72 +/- 0.66 2.824% * 0.2850% (0.57 0.02 0.02) = 0.009% HA1 GLY 58 - HD2 PRO 52 7.38 +/- 0.88 2.610% * 0.2511% (0.50 0.02 0.02) = 0.007% HG3 GLU- 10 - HD2 PRO 52 12.43 +/- 3.40 0.429% * 0.2125% (0.43 0.02 0.02) = 0.001% HG3 GLN 16 - HD2 PRO 52 12.81 +/- 1.47 0.070% * 0.2257% (0.45 0.02 0.02) = 0.000% HG3 MET 97 - HD2 PRO 52 12.87 +/- 1.17 0.061% * 0.2511% (0.50 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 52 13.92 +/- 0.63 0.034% * 0.2511% (0.50 0.02 0.02) = 0.000% HG3 GLN 102 - HD2 PRO 52 16.22 +/- 0.80 0.015% * 0.3220% (0.64 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 52 15.13 +/- 1.74 0.029% * 0.1599% (0.32 0.02 0.02) = 0.000% HG3 GLU- 18 - HD2 PRO 52 16.65 +/- 0.67 0.012% * 0.3033% (0.61 0.02 0.02) = 0.000% HG3 GLU- 109 - HD2 PRO 52 24.02 +/- 3.81 0.003% * 0.3285% (0.66 0.02 0.02) = 0.000% HG2 PRO 112 - HD2 PRO 52 29.07 +/- 5.16 0.001% * 0.3284% (0.66 0.02 0.02) = 0.000% HG3 GLU- 107 - HD2 PRO 52 23.68 +/- 4.17 0.003% * 0.0445% (0.09 0.02 0.02) = 0.000% HG3 MET 126 - HD2 PRO 52 57.56 +/-13.54 0.000% * 0.2125% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.397, support = 0.0159, residual support = 0.0159: HB3 ARG+ 22 - HB3 PRO 52 11.11 +/- 0.83 75.252% * 30.5088% (0.50 0.02 0.02) = 79.389% kept HB2 LEU 67 - HB3 PRO 52 15.87 +/- 0.84 9.244% * 38.4410% (0.63 0.02 0.02) = 12.287% HG12 ILE 100 - HB3 PRO 52 15.20 +/- 1.18 12.360% * 15.5251% (0.25 0.02 0.02) = 6.635% T HB2 LEU 74 - HB3 PRO 52 18.90 +/- 0.60 3.145% * 15.5251% (0.25 0.02 0.02) = 1.688% Distance limit 5.50 A violated in 20 structures by 5.61 A, eliminated. Peak unassigned. Peak 4241 (7.82, 1.61, 31.96 ppm): 3 chemical-shift based assignments, quality = 0.564, support = 0.75, residual support = 1.5: * HN LYS+ 55 - HB3 PRO 52 4.20 +/- 0.29 99.984% * 95.2412% (0.56 0.75 1.50) = 100.000% kept HN LYS+ 63 - HB3 PRO 52 19.77 +/- 0.39 0.010% * 3.4976% (0.78 0.02 0.02) = 0.000% HN ALA 93 - HB3 PRO 52 21.76 +/- 1.03 0.005% * 1.2612% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4242 (8.45, 1.61, 31.96 ppm): 7 chemical-shift based assignments, quality = 0.432, support = 5.84, residual support = 24.0: * O HN ARG+ 53 - HB3 PRO 52 2.27 +/- 0.10 99.999% * 98.2494% (0.43 5.84 24.02) = 100.000% kept HN LEU 74 - HB3 PRO 52 19.82 +/- 0.66 0.000% * 0.6382% (0.82 0.02 0.02) = 0.000% HN GLY 92 - HB3 PRO 52 21.40 +/- 1.09 0.000% * 0.2401% (0.31 0.02 0.02) = 0.000% HN GLU- 107 - HB3 PRO 52 24.94 +/- 3.35 0.000% * 0.3879% (0.50 0.02 0.02) = 0.000% HN CYS 123 - HB3 PRO 52 47.86 +/-12.29 0.000% * 0.3113% (0.40 0.02 0.02) = 0.000% HN LYS+ 113 - HB3 PRO 52 30.92 +/- 5.93 0.000% * 0.0866% (0.11 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 PRO 52 37.85 +/- 8.35 0.000% * 0.0866% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.596, support = 0.02, residual support = 1.5: HN LYS+ 55 - HB2 PRO 52 5.62 +/- 0.26 99.322% * 30.3735% (0.60 0.02 1.50) = 99.830% kept HN LYS+ 63 - HB2 PRO 52 19.36 +/- 0.30 0.063% * 41.8281% (0.82 0.02 0.02) = 0.087% HN ALA 93 - HB VAL 80 14.28 +/- 0.57 0.402% * 2.1973% (0.04 0.02 0.02) = 0.029% HN LYS+ 63 - HB VAL 80 17.36 +/- 0.82 0.127% * 6.0934% (0.12 0.02 0.02) = 0.026% HN ALA 93 - HB2 PRO 52 20.48 +/- 1.01 0.044% * 15.0830% (0.30 0.02 0.02) = 0.022% HN LYS+ 55 - HB VAL 80 20.63 +/- 0.55 0.041% * 4.4247% (0.09 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 11 structures by 0.19 A, eliminated. Peak unassigned. Peak 4244 (8.45, 2.23, 31.94 ppm): 14 chemical-shift based assignments, quality = 0.457, support = 6.08, residual support = 24.0: * O HN ARG+ 53 - HB2 PRO 52 3.21 +/- 0.04 99.908% * 98.0310% (0.46 6.08 24.02) = 100.000% kept HN LEU 74 - HB VAL 80 10.77 +/- 0.74 0.077% * 0.0891% (0.13 0.02 0.02) = 0.000% HN LEU 74 - HB2 PRO 52 19.03 +/- 0.71 0.002% * 0.6116% (0.87 0.02 0.02) = 0.000% HN GLY 92 - HB2 PRO 52 20.13 +/- 1.05 0.002% * 0.2300% (0.33 0.02 0.02) = 0.000% HN GLY 92 - HB VAL 80 15.63 +/- 0.62 0.008% * 0.0335% (0.05 0.02 0.02) = 0.000% HN GLU- 107 - HB2 PRO 52 25.67 +/- 3.19 0.001% * 0.3718% (0.53 0.02 0.02) = 0.000% HN ARG+ 53 - HB VAL 80 19.47 +/- 0.67 0.002% * 0.0470% (0.07 0.02 0.02) = 0.000% HN CYS 123 - HB2 PRO 52 48.61 +/-12.28 0.000% * 0.2983% (0.42 0.02 0.02) = 0.000% HN LYS+ 113 - HB2 PRO 52 31.74 +/- 5.79 0.000% * 0.0830% (0.12 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 PRO 52 38.71 +/- 8.22 0.000% * 0.0830% (0.12 0.02 0.02) = 0.000% HN GLU- 107 - HB VAL 80 31.41 +/- 1.88 0.000% * 0.0542% (0.08 0.02 0.02) = 0.000% HN CYS 123 - HB VAL 80 56.23 +/-13.99 0.000% * 0.0435% (0.06 0.02 0.02) = 0.000% HN LYS+ 113 - HB VAL 80 39.54 +/- 5.23 0.000% * 0.0121% (0.02 0.02 0.02) = 0.000% HN LYS+ 117 - HB VAL 80 47.21 +/- 8.84 0.000% * 0.0121% (0.02 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 4245 (9.07, 1.61, 31.96 ppm): 2 chemical-shift based assignments, quality = 0.814, support = 4.87, residual support = 12.8: * HN GLU- 54 - HB3 PRO 52 2.25 +/- 0.03 99.999% * 99.5886% (0.81 4.87 12.84) = 100.000% kept HN LYS+ 66 - HB3 PRO 52 15.42 +/- 0.52 0.001% * 0.4114% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.487, support = 2.72, residual support = 8.15: * HN ALA 37 - HB2 PRO 35 2.46 +/- 0.07 99.966% * 89.3199% (0.49 2.72 8.15) = 100.000% kept HN VAL 87 - HB2 PRO 35 12.24 +/- 0.66 0.007% * 0.8737% (0.65 0.02 0.02) = 0.000% HN THR 46 - HB2 PRO 35 13.64 +/- 0.33 0.003% * 0.9277% (0.69 0.02 0.02) = 0.000% HN THR 46 - HB3 LYS+ 55 14.03 +/- 0.33 0.003% * 0.8726% (0.65 0.02 0.02) = 0.000% HN THR 46 - HB2 GLU- 75 11.54 +/- 0.41 0.010% * 0.1380% (0.10 0.02 0.02) = 0.000% HN ALA 93 - HB VAL 13 15.37 +/- 3.67 0.007% * 0.1433% (0.11 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 13 19.73 +/- 3.66 0.001% * 0.5292% (0.39 0.02 0.02) = 0.000% HN ALA 93 - HB2 PRO 35 17.48 +/- 0.85 0.001% * 0.2365% (0.18 0.02 0.02) = 0.000% HN ALA 37 - HB2 GLU- 75 16.57 +/- 0.48 0.001% * 0.0978% (0.07 0.02 0.02) = 0.000% HN THR 46 - HB VAL 13 25.19 +/- 1.88 0.000% * 0.5620% (0.42 0.02 0.02) = 0.000% HN ALA 37 - HB3 LYS+ 55 25.73 +/- 0.55 0.000% * 0.6184% (0.46 0.02 0.02) = 0.000% HN SER 124 - HB2 PRO 116 19.34 +/- 1.22 0.000% * 0.0932% (0.07 0.02 0.02) = 0.000% HN ALA 37 - HB VAL 13 26.00 +/- 2.75 0.000% * 0.3982% (0.29 0.02 0.02) = 0.000% HN VAL 87 - HB3 LYS+ 55 29.08 +/- 1.66 0.000% * 0.8218% (0.61 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 75 23.27 +/- 0.36 0.000% * 0.1300% (0.10 0.02 0.02) = 0.000% HN VAL 125 - HB2 PRO 116 22.56 +/- 1.81 0.000% * 0.0794% (0.06 0.02 0.02) = 0.000% HN ALA 93 - HB3 LYS+ 55 26.36 +/- 1.28 0.000% * 0.2225% (0.16 0.02 0.02) = 0.000% HN SER 124 - HB3 LYS+ 55 47.21 +/-10.71 0.000% * 0.6684% (0.49 0.02 0.02) = 0.000% HN VAL 125 - HB3 LYS+ 55 50.03 +/-11.55 0.000% * 0.5695% (0.42 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 75 23.57 +/- 0.38 0.000% * 0.0352% (0.03 0.02 0.02) = 0.000% HN SER 124 - HB VAL 13 61.60 +/-15.31 0.000% * 0.4304% (0.32 0.02 0.02) = 0.000% HN THR 46 - HB2 PRO 116 39.10 +/- 7.40 0.000% * 0.1217% (0.09 0.02 0.02) = 0.000% HN SER 124 - HB2 PRO 35 60.99 +/-13.64 0.000% * 0.7106% (0.53 0.02 0.02) = 0.000% HN VAL 125 - HB VAL 13 64.47 +/-15.71 0.000% * 0.3668% (0.27 0.02 0.02) = 0.000% HN VAL 125 - HB2 PRO 35 63.48 +/-14.51 0.000% * 0.6055% (0.45 0.02 0.02) = 0.000% HN SER 124 - HB2 GLU- 75 56.00 +/-15.01 0.000% * 0.1057% (0.08 0.02 0.02) = 0.000% HN VAL 125 - HB2 GLU- 75 58.53 +/-15.95 0.000% * 0.0901% (0.07 0.02 0.02) = 0.000% HN ALA 37 - HB2 PRO 116 49.94 +/- 8.73 0.000% * 0.0862% (0.06 0.02 0.02) = 0.000% HN VAL 87 - HB2 PRO 116 55.82 +/- 9.51 0.000% * 0.1146% (0.08 0.02 0.02) = 0.000% HN ALA 93 - HB2 PRO 116 54.15 +/-10.19 0.000% * 0.0310% (0.02 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 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) HB VAL 13 - HB VAL 13 (0.58) HB2 GLU- 75 - HB2 GLU- 75 (0.11) HB2 PRO 116 - HB2 PRO 116 (0.06) Peak 4248 (3.86, 1.95, 32.81 ppm): 55 chemical-shift based assignments, quality = 0.277, support = 2.21, residual support = 15.1: * O HD3 PRO 35 - HB2 PRO 35 4.12 +/- 0.00 34.806% * 63.0719% (0.28 2.21 15.13) = 99.615% kept HA LYS+ 117 - HB2 PRO 116 4.42 +/- 0.38 24.852% * 0.1739% (0.08 0.02 2.41) = 0.196% O HD2 PRO 116 - HB2 PRO 116 4.07 +/- 0.11 37.875% * 0.0599% (0.03 0.02 7.68) = 0.103% HB3 SER 27 - HB3 LYS+ 55 8.60 +/- 2.09 0.977% * 1.3242% (0.65 0.02 0.02) = 0.059% HA2 GLY 114 - HB2 PRO 116 8.43 +/- 0.59 0.516% * 0.2411% (0.12 0.02 0.02) = 0.006% HB3 SER 77 - HB2 GLU- 75 8.95 +/- 0.33 0.347% * 0.2734% (0.13 0.02 0.02) = 0.004% HB2 SER 85 - HB2 PRO 35 12.51 +/- 0.81 0.049% * 1.8920% (0.92 0.02 0.02) = 0.004% HA2 GLY 92 - HB VAL 13 14.25 +/- 3.82 0.271% * 0.1916% (0.09 0.02 0.02) = 0.002% HB3 SER 88 - HB2 PRO 35 14.44 +/- 1.63 0.025% * 1.9388% (0.95 0.02 0.02) = 0.002% HB2 SER 85 - HB VAL 13 16.26 +/- 3.47 0.032% * 1.1460% (0.56 0.02 0.02) = 0.002% HB3 SER 88 - HB VAL 13 16.51 +/- 4.22 0.027% * 1.1744% (0.57 0.02 0.02) = 0.001% HA GLU- 45 - HB3 LYS+ 55 13.94 +/- 0.42 0.024% * 1.2471% (0.61 0.02 0.02) = 0.001% HD2 PRO 86 - HB2 PRO 35 12.09 +/- 0.70 0.059% * 0.3589% (0.18 0.02 0.02) = 0.001% HA GLU- 45 - HB2 GLU- 75 11.47 +/- 0.48 0.078% * 0.1972% (0.10 0.02 0.02) = 0.001% HB3 SER 27 - HB VAL 13 15.92 +/- 1.97 0.016% * 0.8528% (0.42 0.02 0.02) = 0.001% HA GLU- 45 - HB2 PRO 35 16.69 +/- 0.42 0.008% * 1.3259% (0.65 0.02 0.02) = 0.000% HB3 SER 77 - HB2 PRO 35 17.74 +/- 0.61 0.006% * 1.8381% (0.90 0.02 0.02) = 0.000% HD2 PRO 86 - HB VAL 13 19.55 +/- 3.51 0.007% * 0.2174% (0.11 0.02 0.02) = 0.000% HB3 SER 27 - HB2 PRO 35 23.55 +/- 0.84 0.001% * 1.4078% (0.69 0.02 0.02) = 0.000% HB2 SER 85 - HB3 LYS+ 55 25.08 +/- 1.61 0.001% * 1.7796% (0.87 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 LYS+ 55 29.01 +/- 6.04 0.001% * 1.7289% (0.84 0.02 0.02) = 0.000% HD3 PRO 35 - HB VAL 13 21.29 +/- 2.70 0.003% * 0.3452% (0.17 0.02 0.02) = 0.000% HD3 PRO 35 - HB3 LYS+ 55 21.58 +/- 0.61 0.002% * 0.5360% (0.26 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 PRO 35 20.49 +/- 0.95 0.002% * 0.3162% (0.15 0.02 0.02) = 0.000% HB3 SER 88 - HB3 LYS+ 55 29.19 +/- 2.42 0.000% * 1.8236% (0.89 0.02 0.02) = 0.000% HB3 SER 77 - HB3 LYS+ 55 28.51 +/- 0.99 0.000% * 1.7289% (0.84 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 LYS+ 55 34.27 +/- 8.00 0.000% * 1.2471% (0.61 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 75 21.58 +/- 0.49 0.002% * 0.2814% (0.14 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 GLU- 75 18.09 +/- 0.57 0.005% * 0.0848% (0.04 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 75 21.54 +/- 1.30 0.002% * 0.2094% (0.10 0.02 0.02) = 0.000% HA GLU- 45 - HB VAL 13 28.01 +/- 1.88 0.000% * 0.8031% (0.39 0.02 0.02) = 0.000% HD2 PRO 116 - HB3 LYS+ 55 30.98 +/- 6.62 0.000% * 0.4292% (0.21 0.02 0.02) = 0.000% HB3 SER 77 - HB VAL 13 33.17 +/- 2.50 0.000% * 1.1134% (0.54 0.02 0.02) = 0.000% HD2 PRO 86 - HB3 LYS+ 55 27.55 +/- 1.31 0.000% * 0.3376% (0.16 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 LYS+ 55 27.30 +/- 1.44 0.000% * 0.2974% (0.15 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 75 27.83 +/- 1.23 0.000% * 0.2884% (0.14 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 75 21.15 +/- 0.49 0.002% * 0.0534% (0.03 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 75 44.26 +/-10.75 0.000% * 0.1972% (0.10 0.02 0.02) = 0.000% HB3 SER 77 - HB2 PRO 116 50.89 +/-11.54 0.000% * 0.2411% (0.12 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 75 39.02 +/- 6.76 0.000% * 0.2734% (0.13 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 PRO 35 45.99 +/- 6.45 0.000% * 1.8381% (0.90 0.02 0.02) = 0.000% HA LYS+ 117 - HB VAL 13 50.85 +/-11.21 0.000% * 0.8031% (0.39 0.02 0.02) = 0.000% HB3 SER 27 - HB2 PRO 116 38.85 +/- 8.98 0.000% * 0.1847% (0.09 0.02 0.02) = 0.000% HA2 GLY 114 - HB VAL 13 47.08 +/- 8.37 0.000% * 1.1134% (0.54 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 PRO 35 50.46 +/- 9.13 0.000% * 1.3259% (0.65 0.02 0.02) = 0.000% HA GLU- 45 - HB2 PRO 116 37.18 +/- 7.26 0.000% * 0.1739% (0.08 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 GLU- 75 41.25 +/- 8.58 0.000% * 0.0679% (0.03 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 GLU- 75 26.08 +/- 0.47 0.001% * 0.0470% (0.02 0.02 0.02) = 0.000% HD2 PRO 116 - HB VAL 13 48.32 +/- 9.98 0.000% * 0.2764% (0.13 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 PRO 35 47.86 +/- 7.23 0.000% * 0.4563% (0.22 0.02 0.02) = 0.000% HB2 SER 85 - HB2 PRO 116 52.59 +/- 9.55 0.000% * 0.2482% (0.12 0.02 0.02) = 0.000% HB3 SER 88 - HB2 PRO 116 56.00 +/- 9.33 0.000% * 0.2543% (0.12 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 PRO 116 47.08 +/- 8.24 0.000% * 0.0747% (0.04 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 PRO 116 54.53 +/- 9.68 0.000% * 0.0471% (0.02 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 PRO 116 55.15 +/-10.55 0.000% * 0.0415% (0.02 0.02 0.02) = 0.000% Distance limit 5.35 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 3.14 +/- 0.03 99.753% * 98.2319% (0.95 4.53 16.97) = 100.000% kept HN ILE 68 - HB2 GLU- 75 9.02 +/- 0.35 0.183% * 0.0233% (0.05 0.02 0.02) = 0.000% HN GLN 102 - HB3 LYS+ 55 13.63 +/- 1.21 0.018% * 0.1774% (0.39 0.02 0.02) = 0.000% HN ILE 68 - HB3 LYS+ 55 15.69 +/- 1.42 0.008% * 0.1472% (0.32 0.02 0.02) = 0.000% HN GLN 102 - HB2 GLU- 75 12.25 +/- 0.66 0.030% * 0.0281% (0.06 0.02 0.02) = 0.000% HN ASP- 36 - HB2 GLU- 75 17.00 +/- 0.47 0.004% * 0.0646% (0.14 0.02 0.02) = 0.000% HN ILE 68 - HB2 PRO 35 19.73 +/- 0.36 0.002% * 0.1565% (0.34 0.02 0.02) = 0.000% HN ASP- 36 - HB VAL 13 23.99 +/- 2.89 0.001% * 0.2629% (0.57 0.02 0.02) = 0.000% HN ASP- 36 - HB3 LYS+ 55 25.58 +/- 0.63 0.000% * 0.4082% (0.89 0.02 0.02) = 0.000% HN GLN 102 - HB2 PRO 35 25.96 +/- 0.47 0.000% * 0.1886% (0.41 0.02 0.02) = 0.000% HN ILE 68 - HB VAL 13 24.59 +/- 1.77 0.000% * 0.0948% (0.21 0.02 0.02) = 0.000% HN GLN 102 - HB VAL 13 30.92 +/- 1.61 0.000% * 0.1143% (0.25 0.02 0.02) = 0.000% HN GLN 102 - HB2 PRO 116 35.57 +/- 8.26 0.000% * 0.0247% (0.05 0.02 0.02) = 0.000% HN ILE 68 - HB2 PRO 116 42.02 +/- 9.61 0.000% * 0.0205% (0.04 0.02 0.02) = 0.000% HN ASP- 36 - HB2 PRO 116 50.73 +/- 8.87 0.000% * 0.0569% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.345, support = 0.0188, residual support = 0.0188: HA2 GLY 114 - HG2 PRO 112 7.68 +/- 1.23 82.851% * 9.2457% (0.37 0.02 0.02) = 93.899% kept T HD2 PRO 116 - HG2 PRO 112 11.16 +/- 2.13 13.734% * 2.2952% (0.09 0.02 0.02) = 3.864% HA LYS+ 117 - HG2 PRO 112 15.50 +/- 2.43 2.014% * 6.6691% (0.27 0.02 0.02) = 1.647% HA GLU- 45 - HG2 PRO 104 18.57 +/- 1.56 0.607% * 3.3239% (0.13 0.02 0.02) = 0.247% HB3 SER 27 - HG2 PRO 104 21.97 +/- 1.63 0.222% * 3.5294% (0.14 0.02 0.02) = 0.096% T HA GLU- 45 - HG2 PRO 112 28.51 +/- 4.82 0.076% * 6.6691% (0.27 0.02 0.02) = 0.062% HA2 GLY 114 - HG2 PRO 104 28.12 +/- 3.98 0.066% * 4.6081% (0.18 0.02 0.02) = 0.037% HB3 SER 27 - HG2 PRO 112 32.26 +/- 5.68 0.035% * 7.0815% (0.28 0.02 0.02) = 0.031% HB3 SER 77 - HG2 PRO 104 27.83 +/- 2.03 0.052% * 4.6081% (0.18 0.02 0.02) = 0.030% HD2 PRO 116 - HG2 PRO 104 30.50 +/- 5.81 0.204% * 1.1439% (0.05 0.02 0.02) = 0.029% HA LYS+ 117 - HG2 PRO 104 33.96 +/- 7.67 0.053% * 3.3239% (0.13 0.02 0.02) = 0.022% HB3 SER 77 - HG2 PRO 112 42.25 +/- 7.00 0.012% * 9.2457% (0.37 0.02 0.02) = 0.013% HB2 SER 85 - HG2 PRO 104 35.18 +/- 1.55 0.012% * 4.7431% (0.19 0.02 0.02) = 0.007% HD3 PRO 35 - HG2 PRO 104 31.72 +/- 1.66 0.023% * 1.4286% (0.06 0.02 0.02) = 0.004% HB2 SER 85 - HG2 PRO 112 45.96 +/- 5.70 0.003% * 9.5167% (0.38 0.02 0.02) = 0.003% HB3 SER 88 - HG2 PRO 104 41.11 +/- 1.60 0.005% * 4.8605% (0.19 0.02 0.02) = 0.003% T HD3 PRO 35 - HG2 PRO 112 40.11 +/- 5.34 0.007% * 2.8664% (0.11 0.02 0.02) = 0.003% HB3 SER 88 - HG2 PRO 112 50.11 +/- 5.80 0.002% * 9.7522% (0.39 0.02 0.02) = 0.002% HD2 PRO 86 - HG2 PRO 104 36.33 +/- 1.54 0.010% * 0.8998% (0.04 0.02 0.02) = 0.001% HA2 GLY 92 - HG2 PRO 104 37.31 +/- 1.31 0.008% * 0.7928% (0.03 0.02 0.02) = 0.001% T HD2 PRO 86 - HG2 PRO 112 47.63 +/- 5.85 0.002% * 1.8055% (0.07 0.02 0.02) = 0.001% HA2 GLY 92 - HG2 PRO 112 48.91 +/- 6.43 0.002% * 1.5907% (0.06 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 19 structures by 2.93 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) HD2 PRO 116 - HD2 PRO 116 (0.06) 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) 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 = 0.487, support = 2.33, residual support = 15.1: O T HB3 PRO 35 - HD3 PRO 35 3.53 +/- 0.00 83.508% * 96.0942% (0.49 2.33 15.13) = 99.950% kept HB2 PHE 34 - HD3 PRO 35 4.73 +/- 0.10 14.688% * 0.2547% (0.15 0.02 0.02) = 0.047% T HB3 PRO 35 - HD2 PRO 86 11.26 +/- 0.68 0.086% * 0.6364% (0.38 0.02 0.02) = 0.001% HB3 PRO 35 - HD3 PRO 86 10.39 +/- 0.58 0.138% * 0.3356% (0.20 0.02 0.02) = 0.001% HG2 MET 118 - HD2 PRO 116 9.76 +/- 0.88 0.224% * 0.1807% (0.11 0.02 0.02) = 0.001% HG2 MET 118 - HD3 PRO 116 9.16 +/- 1.14 0.379% * 0.0992% (0.06 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 116 11.16 +/- 2.13 0.451% * 0.0833% (0.05 0.02 0.02) = 0.000% HB2 PHE 34 - HD3 PRO 86 9.74 +/- 0.64 0.205% * 0.1036% (0.06 0.02 0.02) = 0.000% HB2 PHE 34 - HD2 PRO 86 10.95 +/- 0.63 0.100% * 0.1964% (0.12 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 116 11.75 +/- 2.08 0.220% * 0.0457% (0.03 0.02 0.02) = 0.000% T HB3 PRO 35 - HD2 PRO 116 48.12 +/- 7.24 0.000% * 0.4396% (0.26 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 35 40.11 +/- 5.34 0.000% * 0.1563% (0.09 0.02 0.02) = 0.000% HG2 MET 118 - HD3 PRO 35 50.57 +/- 9.39 0.000% * 0.3393% (0.20 0.02 0.02) = 0.000% HB3 PRO 35 - HD3 PRO 116 48.10 +/- 7.65 0.000% * 0.2412% (0.14 0.02 0.02) = 0.000% HB2 PHE 34 - HD2 PRO 116 44.13 +/- 7.12 0.000% * 0.1357% (0.08 0.02 0.02) = 0.000% HG2 MET 118 - HD2 PRO 86 57.88 +/-11.34 0.000% * 0.2616% (0.15 0.02 0.02) = 0.000% HB2 PHE 34 - HD3 PRO 116 44.12 +/- 7.51 0.000% * 0.0745% (0.04 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 86 47.63 +/- 5.85 0.000% * 0.1206% (0.07 0.02 0.02) = 0.000% HG2 MET 118 - HD3 PRO 86 56.99 +/-11.32 0.000% * 0.1380% (0.08 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 86 46.58 +/- 5.77 0.000% * 0.0636% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.64, residual support = 28.2: * O HN LEU 90 - HA LEU 90 2.86 +/- 0.04 100.000% * 99.2467% (0.36 3.64 28.23) = 100.000% kept HN LYS+ 44 - HA LEU 90 23.58 +/- 0.96 0.000% * 0.7533% (0.50 0.02 0.02) = 0.000% Distance limit 5.39 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 = 0.683, support = 0.0152, residual support = 0.0152: QB ALA 33 - HB2 GLN 16 9.44 +/- 0.63 60.341% * 25.2355% (0.90 0.02 0.02) = 75.870% kept HG3 LYS+ 32 - HB2 GLN 16 10.36 +/- 0.59 34.943% * 11.9602% (0.43 0.02 0.02) = 20.823% HB2 LEU 43 - HB2 GLN 16 16.10 +/- 1.17 2.609% * 15.1034% (0.54 0.02 0.02) = 1.964% HG3 PRO 59 - HB2 GLN 16 19.00 +/- 0.87 0.948% * 21.3614% (0.76 0.02 0.02) = 1.009% HB2 LEU 74 - HB2 GLN 16 18.58 +/- 0.80 1.062% * 5.2794% (0.19 0.02 0.02) = 0.279% QG2 THR 106 - HB2 GLN 16 28.84 +/- 2.23 0.082% * 11.9602% (0.43 0.02 0.02) = 0.049% HD3 LYS+ 111 - HB2 GLN 16 39.50 +/- 4.83 0.016% * 9.0998% (0.32 0.02 0.02) = 0.007% Distance limit 5.26 A violated in 20 structures by 4.18 A, eliminated. Peak unassigned. Peak 4259 (1.16, 1.89, 31.12 ppm): 5 chemical-shift based assignments, quality = 0.395, support = 0.0174, residual support = 0.0174: T QB ALA 33 - HB3 GLN 16 9.08 +/- 0.46 92.504% * 12.1168% (0.45 0.02 0.02) = 86.870% kept HB2 LEU 43 - HB3 GLN 16 15.31 +/- 1.02 4.271% * 24.4002% (0.91 0.02 0.02) = 8.077% HG3 PRO 59 - HB3 GLN 16 18.22 +/- 1.17 1.502% * 24.4002% (0.91 0.02 0.02) = 2.840% HB2 LEU 74 - HB3 GLN 16 17.90 +/- 0.94 1.606% * 16.1035% (0.60 0.02 0.02) = 2.005% QG2 THR 106 - HB3 GLN 16 28.28 +/- 2.36 0.117% * 22.9793% (0.86 0.02 0.02) = 0.209% Distance limit 5.17 A violated in 20 structures by 3.91 A, eliminated. Peak unassigned. Peak 4260 (8.19, 2.24, 33.89 ppm): 28 chemical-shift based assignments, quality = 0.475, support = 4.95, residual support = 76.0: * HN GLN 16 - HG3 GLN 16 3.71 +/- 0.50 93.024% * 94.9426% (0.47 4.95 75.97) = 99.985% kept HN ALA 11 - HG3 GLN 16 6.84 +/- 1.36 4.913% * 0.2089% (0.26 0.02 0.02) = 0.012% HN ALA 33 - HG3 GLN 16 11.80 +/- 1.09 0.135% * 0.6532% (0.81 0.02 0.02) = 0.001% HN VAL 105 - HG3 GLN 102 10.01 +/- 1.32 0.558% * 0.1250% (0.15 0.02 0.02) = 0.001% HN VAL 94 - HG3 GLN 16 9.61 +/- 1.15 0.491% * 0.1185% (0.15 0.02 0.02) = 0.001% HN SER 41 - HG3 MET 97 9.72 +/- 0.87 0.431% * 0.0620% (0.08 0.02 0.02) = 0.000% HN GLU- 45 - HG3 MET 97 10.78 +/- 0.94 0.225% * 0.0933% (0.12 0.02 0.02) = 0.000% HN ALA 33 - HG3 MET 97 14.56 +/- 0.59 0.031% * 0.2400% (0.30 0.02 0.02) = 0.000% HN GLU- 45 - HG3 GLN 102 15.38 +/- 1.48 0.024% * 0.2370% (0.29 0.02 0.02) = 0.000% HN VAL 94 - HG3 MET 97 12.01 +/- 0.85 0.108% * 0.0436% (0.05 0.02 0.02) = 0.000% HN GLN 16 - HG3 MET 97 15.75 +/- 1.04 0.018% * 0.1408% (0.17 0.02 0.02) = 0.000% HN SER 41 - HG3 GLN 102 17.24 +/- 1.70 0.012% * 0.1575% (0.20 0.02 0.02) = 0.000% HN GLU- 45 - HG3 GLN 16 19.98 +/- 1.09 0.006% * 0.2540% (0.31 0.02 0.02) = 0.000% HN ALA 11 - HG3 MET 97 17.90 +/- 1.69 0.012% * 0.0768% (0.10 0.02 0.02) = 0.000% HN SER 41 - HG3 GLN 16 21.19 +/- 1.07 0.004% * 0.1688% (0.21 0.02 0.02) = 0.000% HN ALA 33 - HG3 GLN 102 26.74 +/- 1.34 0.001% * 0.6094% (0.75 0.02 0.02) = 0.000% HN GLN 16 - HG3 GLN 102 26.32 +/- 0.85 0.001% * 0.3575% (0.44 0.02 0.02) = 0.000% HN ALA 11 - HG3 GLN 102 27.46 +/- 2.26 0.001% * 0.1949% (0.24 0.02 0.02) = 0.000% HN VAL 94 - HG3 GLN 102 25.25 +/- 1.18 0.001% * 0.1106% (0.14 0.02 0.02) = 0.000% HN VAL 105 - HG3 MET 97 21.85 +/- 0.55 0.003% * 0.0492% (0.06 0.02 0.02) = 0.000% HN VAL 105 - HG3 GLN 16 29.59 +/- 2.33 0.001% * 0.1340% (0.17 0.02 0.02) = 0.000% HN VAL 94 - HG3 MET 126 70.31 +/-18.87 0.000% * 0.0631% (0.08 0.02 0.02) = 0.000% HN GLN 16 - HG3 MET 126 65.65 +/-16.09 0.000% * 0.2040% (0.25 0.02 0.02) = 0.000% HN VAL 105 - HG3 MET 126 52.13 +/-12.53 0.000% * 0.0713% (0.09 0.02 0.02) = 0.000% HN ALA 33 - HG3 MET 126 65.40 +/-15.10 0.000% * 0.3478% (0.43 0.02 0.02) = 0.000% HN GLU- 45 - HG3 MET 126 59.20 +/-14.29 0.000% * 0.1352% (0.17 0.02 0.02) = 0.000% HN SER 41 - HG3 MET 126 62.91 +/-16.33 0.000% * 0.0899% (0.11 0.02 0.02) = 0.000% HN ALA 11 - HG3 MET 126 64.93 +/-15.82 0.000% * 0.1112% (0.14 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 4261 (4.71, 2.10, 33.89 ppm): 14 chemical-shift based assignments, quality = 0.448, support = 3.93, residual support = 76.0: * O HA GLN 16 - HG2 GLN 16 3.22 +/- 0.47 93.684% * 96.6087% (0.45 3.93 75.97) = 99.985% kept HA THR 61 - HB VAL 65 5.93 +/- 0.44 3.204% * 0.1797% (0.16 0.02 0.02) = 0.006% HA LYS+ 20 - HG2 GLN 16 6.98 +/- 0.90 1.413% * 0.3017% (0.27 0.02 0.02) = 0.005% HA VAL 99 - HB VAL 65 7.07 +/- 0.46 1.109% * 0.1797% (0.16 0.02 0.02) = 0.002% HA2 GLY 30 - HG2 GLN 16 8.70 +/- 0.97 0.337% * 0.4622% (0.42 0.02 0.02) = 0.002% HA ASN 89 - HG2 GLN 16 12.12 +/- 3.24 0.203% * 0.0933% (0.09 0.02 0.02) = 0.000% HA VAL 99 - HG2 GLN 16 16.37 +/- 1.33 0.007% * 0.5282% (0.48 0.02 0.02) = 0.000% HA THR 39 - HB VAL 65 14.21 +/- 1.13 0.019% * 0.1674% (0.15 0.02 0.02) = 0.000% HA LYS+ 20 - HB VAL 65 14.81 +/- 0.49 0.013% * 0.1026% (0.09 0.02 0.02) = 0.000% HA THR 39 - HG2 GLN 16 20.35 +/- 0.77 0.002% * 0.4919% (0.45 0.02 0.02) = 0.000% HA2 GLY 30 - HB VAL 65 16.98 +/- 0.68 0.006% * 0.1573% (0.14 0.02 0.02) = 0.000% HA GLN 16 - HB VAL 65 19.62 +/- 0.79 0.002% * 0.1674% (0.15 0.02 0.02) = 0.000% HA THR 61 - HG2 GLN 16 24.89 +/- 1.21 0.001% * 0.5282% (0.48 0.02 0.02) = 0.000% HA ASN 89 - HB VAL 65 26.54 +/- 2.32 0.000% * 0.0318% (0.03 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 4264 (8.19, 2.10, 33.89 ppm): 14 chemical-shift based assignments, quality = 0.332, support = 4.17, residual support = 76.0: * HN GLN 16 - HG2 GLN 16 3.31 +/- 0.63 91.668% * 97.4640% (0.33 4.17 75.97) = 99.982% kept HN ALA 11 - HG2 GLN 16 6.46 +/- 1.63 4.681% * 0.2550% (0.18 0.02 0.02) = 0.013% HN GLU- 45 - HB VAL 65 6.90 +/- 1.01 3.134% * 0.0872% (0.06 0.02 0.02) = 0.003% HN ALA 33 - HG2 GLN 16 12.42 +/- 1.01 0.066% * 0.7973% (0.57 0.02 0.02) = 0.001% HN VAL 94 - HG2 GLN 16 9.99 +/- 0.97 0.239% * 0.1447% (0.10 0.02 0.02) = 0.000% HN SER 41 - HB VAL 65 11.11 +/- 1.23 0.144% * 0.0580% (0.04 0.02 0.02) = 0.000% HN VAL 105 - HB VAL 65 12.71 +/- 1.54 0.055% * 0.0460% (0.03 0.02 0.02) = 0.000% HN GLU- 45 - HG2 GLN 16 20.76 +/- 0.97 0.003% * 0.3101% (0.22 0.02 0.02) = 0.000% HN ALA 33 - HB VAL 65 19.29 +/- 0.58 0.004% * 0.2243% (0.16 0.02 0.02) = 0.000% HN SER 41 - HG2 GLN 16 22.03 +/- 0.85 0.002% * 0.2060% (0.15 0.02 0.02) = 0.000% HN GLN 16 - HB VAL 65 21.49 +/- 0.78 0.002% * 0.1316% (0.09 0.02 0.02) = 0.000% HN ALA 11 - HB VAL 65 22.41 +/- 1.71 0.002% * 0.0717% (0.05 0.02 0.02) = 0.000% HN VAL 94 - HB VAL 65 22.28 +/- 0.49 0.002% * 0.0407% (0.03 0.02 0.02) = 0.000% HN VAL 105 - HG2 GLN 16 30.09 +/- 2.29 0.000% * 0.1635% (0.12 0.02 0.02) = 0.000% Distance limit 5.41 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) Peak 4266 (1.89, 2.24, 33.79 ppm): 44 chemical-shift based assignments, quality = 0.805, support = 3.21, residual support = 61.4: * O HB3 GLN 16 - HG3 GLN 16 2.66 +/- 0.24 51.389% * 75.8068% (0.99 3.97 75.97) = 80.884% kept O HB3 GLN 102 - HG3 GLN 102 2.68 +/- 0.22 48.494% * 18.9849% (0.30 3.25 32.59) = 19.115% HG2 GLU- 18 - HG3 GLN 16 8.95 +/- 1.38 0.052% * 0.3821% (0.99 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 MET 126 10.99 +/- 1.04 0.011% * 0.1057% (0.28 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG3 GLN 16 13.69 +/- 1.53 0.004% * 0.2926% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 16 13.20 +/- 1.40 0.004% * 0.2015% (0.52 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 GLN 16 13.38 +/- 1.32 0.003% * 0.1864% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG3 GLN 102 11.98 +/- 1.41 0.007% * 0.0742% (0.19 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 MET 97 10.11 +/- 0.95 0.018% * 0.0261% (0.07 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 MET 97 13.06 +/- 1.23 0.005% * 0.0535% (0.14 0.02 0.02) = 0.000% HG2 GLU- 18 - HG3 MET 97 13.09 +/- 0.63 0.004% * 0.0535% (0.14 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 102 16.01 +/- 0.90 0.001% * 0.1265% (0.33 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 MET 97 13.18 +/- 0.95 0.004% * 0.0282% (0.07 0.02 0.02) = 0.000% HB3 GLN 102 - HG3 MET 97 15.63 +/- 1.04 0.001% * 0.0261% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 120 - HG3 MET 126 20.04 +/- 2.17 0.000% * 0.0901% (0.23 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG3 GLN 102 22.32 +/- 1.03 0.000% * 0.1837% (0.48 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLN 102 28.33 +/- 5.96 0.000% * 0.1686% (0.44 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 GLN 102 23.89 +/- 1.23 0.000% * 0.2398% (0.62 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG3 MET 97 19.44 +/- 1.04 0.000% * 0.0410% (0.11 0.02 0.02) = 0.000% HG2 GLU- 18 - HG3 GLN 102 26.28 +/- 1.29 0.000% * 0.2398% (0.62 0.02 0.02) = 0.000% HB3 GLN 102 - HG3 GLN 16 25.89 +/- 1.45 0.000% * 0.1864% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 GLN 102 24.09 +/- 1.67 0.000% * 0.1170% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLN 102 27.38 +/- 5.85 0.000% * 0.0603% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG3 MET 97 18.12 +/- 1.46 0.001% * 0.0166% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 120 - HG3 GLN 102 43.95 +/-12.63 0.000% * 0.1837% (0.48 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 102 49.35 +/-14.29 0.000% * 0.2156% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 120 - HG3 GLN 16 52.21 +/-14.31 0.000% * 0.2926% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG3 GLN 16 29.39 +/- 1.21 0.000% * 0.1182% (0.31 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 16 57.08 +/-15.17 0.000% * 0.3434% (0.89 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLN 16 40.57 +/- 6.29 0.000% * 0.2686% (0.70 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 97 36.55 +/- 5.94 0.000% * 0.0376% (0.10 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 126 38.45 +/- 4.85 0.000% * 0.0827% (0.22 0.02 0.02) = 0.000% HB3 GLN 102 - HG3 MET 126 57.52 +/-15.71 0.000% * 0.0574% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLN 16 39.90 +/- 5.77 0.000% * 0.0960% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 120 - HG3 MET 97 50.24 +/-13.88 0.000% * 0.0410% (0.11 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 MET 97 55.32 +/-15.41 0.000% * 0.0481% (0.13 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 MET 126 65.49 +/-16.53 0.000% * 0.1176% (0.31 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 126 39.39 +/- 5.81 0.000% * 0.0295% (0.08 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 97 35.68 +/- 5.62 0.000% * 0.0135% (0.04 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 MET 126 57.29 +/-13.35 0.000% * 0.0620% (0.16 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG3 MET 126 57.11 +/-13.25 0.000% * 0.0901% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG3 MET 126 56.33 +/-15.06 0.000% * 0.0364% (0.09 0.02 0.02) = 0.000% HG2 GLU- 18 - HG3 MET 126 67.01 +/-16.05 0.000% * 0.1176% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 MET 126 67.45 +/-16.99 0.000% * 0.0574% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.17, support = 3.6, residual support = 65.5: * O HB2 GLN 16 - HG3 GLN 16 2.87 +/- 0.26 30.847% * 74.0406% (0.20 4.18 75.97) = 86.270% kept O T HB3 MET 97 - HG3 MET 97 2.71 +/- 0.09 39.922% * 8.9504% (0.04 2.31 16.30) = 13.497% O HB3 MET 126 - HG3 MET 126 2.93 +/- 0.13 26.379% * 0.2069% (0.12 0.02 0.38) = 0.206% HB ILE 100 - HG3 GLN 102 5.35 +/- 1.14 1.506% * 0.2504% (0.14 0.02 0.02) = 0.014% T HB3 LYS+ 66 - HG3 GLN 102 5.88 +/- 1.47 1.162% * 0.2226% (0.12 0.02 0.02) = 0.010% HG13 ILE 19 - HG3 MET 97 7.59 +/- 0.50 0.090% * 0.2422% (0.13 0.02 2.24) = 0.001% HG13 ILE 19 - HG3 GLN 16 10.85 +/- 0.95 0.012% * 1.7290% (0.96 0.02 0.02) = 0.001% T HG2 PRO 52 - HG3 GLN 16 12.06 +/- 1.43 0.007% * 1.7916% (1.00 0.02 0.02) = 0.000% T HB3 MET 97 - HG3 GLN 16 11.67 +/- 1.10 0.008% * 0.5530% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 GLN 102 15.26 +/- 2.49 0.002% * 1.0085% (0.56 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG3 MET 97 9.28 +/- 0.72 0.029% * 0.0497% (0.03 0.02 0.02) = 0.000% HB ILE 100 - HG3 MET 97 10.01 +/- 0.92 0.020% * 0.0559% (0.03 0.02 0.02) = 0.000% T HG2 PRO 52 - HG3 GLN 102 16.85 +/- 0.85 0.001% * 1.1246% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 GLN 16 18.41 +/- 1.62 0.000% * 1.6067% (0.89 0.02 0.02) = 0.000% T HG2 PRO 52 - HG3 MET 97 13.87 +/- 0.96 0.003% * 0.2510% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 MET 97 12.42 +/- 0.50 0.005% * 0.1321% (0.07 0.02 0.02) = 0.000% T HB3 MET 97 - HG3 GLN 102 15.78 +/- 1.25 0.001% * 0.3471% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 GLN 16 19.58 +/- 1.32 0.000% * 0.9426% (0.52 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 102 20.80 +/- 1.27 0.000% * 1.0853% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 MET 97 17.48 +/- 2.16 0.001% * 0.2251% (0.13 0.02 0.02) = 0.000% HB2 GLN 16 - HG3 MET 97 13.69 +/- 1.17 0.003% * 0.0497% (0.03 0.02 0.02) = 0.000% HB ILE 100 - HG3 GLN 16 19.65 +/- 1.67 0.000% * 0.3989% (0.22 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG3 GLN 16 20.91 +/- 1.38 0.000% * 0.3546% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 GLN 102 25.04 +/- 1.57 0.000% * 0.5917% (0.33 0.02 0.02) = 0.000% HB3 MET 126 - HG3 GLN 102 57.74 +/-16.23 0.000% * 0.4221% (0.23 0.02 0.02) = 0.000% HB2 GLN 16 - HG3 GLN 102 24.49 +/- 1.08 0.000% * 0.2226% (0.12 0.02 0.02) = 0.000% HB ILE 100 - HG3 MET 126 59.53 +/-16.88 0.000% * 0.1227% (0.07 0.02 0.02) = 0.000% T HG2 PRO 52 - HG3 MET 126 57.87 +/-13.94 0.000% * 0.5513% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 MET 126 55.05 +/-11.84 0.000% * 0.4944% (0.28 0.02 0.02) = 0.000% T HB3 MET 97 - HG3 MET 126 63.89 +/-17.22 0.000% * 0.1702% (0.09 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG3 MET 126 59.98 +/-16.80 0.000% * 0.1091% (0.06 0.02 0.02) = 0.000% HB3 MET 126 - HG3 GLN 16 65.25 +/-16.48 0.000% * 0.6724% (0.37 0.02 0.02) = 0.000% HB3 MET 126 - HG3 MET 97 63.37 +/-17.29 0.000% * 0.0942% (0.05 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 MET 126 64.69 +/-16.07 0.000% * 0.5321% (0.30 0.02 0.02) = 0.000% HB2 GLN 16 - HG3 MET 126 65.88 +/-16.66 0.000% * 0.1091% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 MET 126 68.65 +/-17.37 0.000% * 0.2901% (0.16 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 4268 (8.22, 1.14, 19.89 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN LYS+ 81 - QB ALA 33 9.01 +/- 0.52 41.649% * 9.5518% (0.20 0.02 0.02) = 37.794% HN VAL 94 - QB ALA 33 10.10 +/- 0.50 20.075% * 13.2420% (0.28 0.02 0.02) = 25.255% HN ALA 11 - QB ALA 33 10.85 +/- 2.24 22.433% * 10.7219% (0.23 0.02 0.02) = 22.850% HN GLU- 12 - QB ALA 33 11.89 +/- 1.12 7.773% * 7.7684% (0.17 0.02 0.02) = 5.736% HN SER 49 - QB ALA 33 14.01 +/- 0.32 2.801% * 13.2420% (0.28 0.02 0.02) = 3.524% HN GLU- 45 - QB ALA 33 13.48 +/- 0.24 3.512% * 9.5518% (0.20 0.02 0.02) = 3.187% HN LEU 67 - QB ALA 33 16.07 +/- 0.26 1.234% * 9.5518% (0.20 0.02 0.02) = 1.120% HN GLY 58 - QB ALA 33 19.48 +/- 0.87 0.421% * 11.2841% (0.24 0.02 0.02) = 0.452% HN VAL 105 - QB ALA 33 26.77 +/- 1.38 0.060% * 12.8079% (0.27 0.02 0.02) = 0.073% HN THR 106 - QB ALA 33 28.47 +/- 1.06 0.042% * 2.2782% (0.05 0.02 0.02) = 0.009% Reference assignment not found: HN GLN 16 - QB ALA 33 Peak unassigned. Peak 4269 (4.33, 4.28, 55.45 ppm): 3 chemical-shift based assignments, quality = 0.752, support = 0.0198, residual support = 0.0198: HA ALA 93 - HA LEU 90 8.33 +/- 0.15 97.609% * 51.4744% (0.76 0.02 0.02) = 98.908% kept HA ILE 29 - HA LEU 90 17.72 +/- 0.99 1.105% * 38.1331% (0.56 0.02 0.02) = 0.829% T HA ASP- 36 - HA LEU 90 17.36 +/- 1.12 1.286% * 10.3925% (0.15 0.02 0.02) = 0.263% Distance limit 2.40 A violated in 20 structures by 5.93 A, eliminated. Peak unassigned. Peak 4270 (3.86, 1.98, 32.16 ppm): 40 chemical-shift based assignments, quality = 0.249, support = 3.73, residual support = 22.7: O HD2 PRO 86 - HB2 PRO 86 3.99 +/- 0.09 92.118% * 83.8792% (0.25 3.74 22.73) = 99.870% kept HB2 SER 85 - HB2 PRO 86 6.60 +/- 0.34 4.712% * 1.7654% (0.98 0.02 0.02) = 0.108% HB3 SER 88 - HB2 PRO 86 9.24 +/- 0.81 0.693% * 1.7852% (0.99 0.02 0.02) = 0.016% HD3 PRO 35 - HB2 PRO 86 11.15 +/- 0.98 0.223% * 0.6760% (0.38 0.02 0.02) = 0.002% HB3 SER 77 - HB2 GLU- 75 8.95 +/- 0.33 0.742% * 0.1592% (0.09 0.02 0.02) = 0.002% HB3 SER 77 - HB VAL 73 10.60 +/- 1.05 0.321% * 0.2621% (0.15 0.02 0.02) = 0.001% HB3 SER 77 - HB3 GLU- 75 9.38 +/- 0.30 0.556% * 0.1493% (0.08 0.02 0.02) = 0.001% T HA GLU- 45 - HB3 GLU- 75 10.26 +/- 0.44 0.330% * 0.1183% (0.07 0.02 0.02) = 0.001% HB3 SER 77 - HB2 PRO 86 18.03 +/- 1.32 0.012% * 1.7382% (0.96 0.02 0.02) = 0.000% HA GLU- 45 - HB2 GLU- 75 11.47 +/- 0.48 0.168% * 0.1261% (0.07 0.02 0.02) = 0.000% HA GLU- 45 - HB VAL 73 15.25 +/- 1.09 0.032% * 0.2076% (0.12 0.02 0.02) = 0.000% HA GLU- 45 - HB2 PRO 86 23.34 +/- 0.92 0.002% * 1.3764% (0.76 0.02 0.02) = 0.000% HB3 SER 27 - HB2 PRO 86 24.62 +/- 0.85 0.002% * 1.4422% (0.80 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 73 20.75 +/- 1.31 0.005% * 0.2175% (0.12 0.02 0.02) = 0.000% T HD3 PRO 35 - HB3 GLU- 75 16.53 +/- 0.30 0.018% * 0.0581% (0.03 0.02 0.02) = 0.000% HB2 SER 85 - HB3 GLU- 75 20.37 +/- 0.57 0.005% * 0.1517% (0.08 0.02 0.02) = 0.000% HB2 SER 85 - HB VAL 73 22.54 +/- 0.58 0.003% * 0.2662% (0.15 0.02 0.02) = 0.000% HB3 SER 27 - HB3 GLU- 75 20.45 +/- 1.34 0.006% * 0.1239% (0.07 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 GLU- 75 18.09 +/- 0.57 0.011% * 0.0619% (0.03 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 75 21.58 +/- 0.49 0.004% * 0.1617% (0.09 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 75 21.54 +/- 1.30 0.004% * 0.1321% (0.07 0.02 0.02) = 0.000% HA2 GLY 114 - HB VAL 73 39.55 +/- 7.77 0.002% * 0.2621% (0.15 0.02 0.02) = 0.000% HA LYS+ 117 - HB VAL 73 44.86 +/-11.80 0.003% * 0.1429% (0.08 0.02 0.02) = 0.000% HD2 PRO 116 - HB VAL 73 41.75 +/- 9.71 0.004% * 0.0838% (0.05 0.02 0.02) = 0.000% HD3 PRO 35 - HB VAL 73 21.67 +/- 0.75 0.004% * 0.1019% (0.06 0.02 0.02) = 0.000% T HD2 PRO 86 - HB3 GLU- 75 20.07 +/- 0.52 0.006% * 0.0386% (0.02 0.02 0.02) = 0.000% HD2 PRO 86 - HB VAL 73 22.27 +/- 0.57 0.003% * 0.0677% (0.04 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 75 21.15 +/- 0.49 0.004% * 0.0411% (0.02 0.02 0.02) = 0.000% HB3 SER 88 - HB3 GLU- 75 26.51 +/- 1.29 0.001% * 0.1534% (0.09 0.02 0.02) = 0.000% HB3 SER 88 - HB VAL 73 29.41 +/- 1.34 0.001% * 0.2692% (0.15 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 75 27.83 +/- 1.23 0.001% * 0.1635% (0.09 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 75 44.26 +/-10.75 0.001% * 0.0868% (0.05 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 75 39.02 +/- 6.76 0.000% * 0.1592% (0.09 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 PRO 86 51.63 +/- 7.03 0.000% * 1.7382% (0.96 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 75 38.79 +/- 6.36 0.000% * 0.1493% (0.08 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 GLU- 75 41.25 +/- 8.58 0.001% * 0.0509% (0.03 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 GLU- 75 44.02 +/-10.31 0.001% * 0.0814% (0.05 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 PRO 86 56.05 +/-10.33 0.000% * 0.9476% (0.53 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 GLU- 75 40.99 +/- 8.14 0.001% * 0.0478% (0.03 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 PRO 86 53.46 +/- 8.42 0.000% * 0.5559% (0.31 0.02 0.02) = 0.000% Reference assignment not found: HD3 PRO 86 - HB2 PRO 86 Distance limit 4.58 A violated in 0 structures by 0.00 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) Peak 4272 (4.48, 2.32, 32.16 ppm): Eliminated by volume filter. No tentative assignment possible. 27 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLN 102 - HB2 GLU- 64 6.72 +/- 0.60 48.708% * 0.7361% (0.05 0.02 0.02) = 40.629% HA MET 118 - HB3 PRO 116 6.87 +/- 0.70 43.201% * 0.7822% (0.06 0.02 0.02) = 38.292% HA LYS+ 32 - HB3 PRO 86 14.35 +/- 1.18 0.602% * 13.0952% (0.94 0.02 0.02) = 8.935% HB THR 79 - HB3 PRO 86 11.90 +/- 1.14 2.044% * 2.7396% (0.20 0.02 0.02) = 6.346% HA ILE 100 - HB2 GLU- 64 9.91 +/- 0.45 4.602% * 0.7361% (0.05 0.02 0.02) = 3.839% HA SER 77 - HB3 PRO 86 18.67 +/- 1.02 0.118% * 6.7382% (0.48 0.02 0.02) = 0.903% HA GLU- 50 - HB3 PRO 86 22.93 +/- 1.39 0.034% * 6.2064% (0.45 0.02 0.02) = 0.236% HA CYS 123 - HB3 PRO 116 18.84 +/- 1.19 0.118% * 1.3694% (0.10 0.02 0.02) = 0.183% HA ILE 100 - HB3 PRO 86 27.33 +/- 0.72 0.011% * 13.0952% (0.94 0.02 0.02) = 0.165% HA GLU- 50 - HB2 GLU- 64 15.40 +/- 0.59 0.350% * 0.3489% (0.03 0.02 0.02) = 0.138% HA GLN 102 - HB3 PRO 116 34.30 +/- 7.91 0.043% * 2.6613% (0.19 0.02 0.02) = 0.131% HA GLN 102 - HB3 PRO 86 32.39 +/- 0.89 0.004% * 13.0952% (0.94 0.02 0.02) = 0.060% HA MET 126 - HB3 PRO 116 27.90 +/- 1.81 0.011% * 2.8134% (0.20 0.02 0.02) = 0.036% HA ILE 100 - HB3 PRO 116 36.41 +/- 8.17 0.010% * 2.6613% (0.19 0.02 0.02) = 0.030% HA SER 77 - HB2 GLU- 64 20.60 +/- 0.59 0.061% * 0.3788% (0.03 0.02 0.02) = 0.026% HA LYS+ 32 - HB2 GLU- 64 24.53 +/- 0.61 0.021% * 0.7361% (0.05 0.02 0.02) = 0.018% HA SER 77 - HB3 PRO 116 48.63 +/-10.62 0.005% * 1.3694% (0.10 0.02 0.02) = 0.007% HB THR 79 - HB2 GLU- 64 22.57 +/- 0.72 0.036% * 0.1540% (0.01 0.02 0.02) = 0.006% HA GLU- 50 - HB3 PRO 116 36.14 +/- 6.83 0.004% * 1.2613% (0.09 0.02 0.02) = 0.005% HA MET 126 - HB3 PRO 86 72.19 +/-16.94 0.000% * 13.8433% (0.99 0.02 0.02) = 0.003% HA LYS+ 32 - HB3 PRO 116 44.86 +/- 7.81 0.001% * 2.6613% (0.19 0.02 0.02) = 0.003% HA MET 118 - HB2 GLU- 64 36.48 +/- 7.31 0.008% * 0.2164% (0.02 0.02 0.02) = 0.002% HA CYS 123 - HB3 PRO 86 65.43 +/-14.61 0.000% * 6.7382% (0.48 0.02 0.02) = 0.001% HA CYS 123 - HB2 GLU- 64 45.59 +/-11.08 0.003% * 0.3788% (0.03 0.02 0.02) = 0.001% HA MET 126 - HB2 GLU- 64 53.45 +/-12.74 0.001% * 0.7782% (0.06 0.02 0.02) = 0.001% HA MET 118 - HB3 PRO 86 57.85 +/- 9.84 0.000% * 3.8489% (0.28 0.02 0.02) = 0.001% HB THR 79 - HB3 PRO 116 49.33 +/- 9.44 0.001% * 0.5568% (0.04 0.02 0.02) = 0.001% Reference assignment not found: HA PRO 86 - HB3 PRO 86 Peak unassigned. Peak 4273 (4.48, 1.98, 32.16 ppm): Eliminated by volume filter. No tentative assignment possible. 36 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA SER 77 - HB2 GLU- 75 7.18 +/- 0.16 40.957% * 0.5853% (0.04 0.02 0.02) = 29.860% HA SER 77 - HB3 GLU- 75 7.49 +/- 0.15 31.885% * 0.5489% (0.04 0.02 0.02) = 21.802% HA LYS+ 32 - HB2 PRO 86 14.13 +/- 1.19 0.828% * 12.4160% (0.95 0.02 0.02) = 12.800% HB THR 79 - HB2 PRO 86 11.40 +/- 0.98 3.040% * 2.5975% (0.20 0.02 0.02) = 9.838% HA ILE 100 - HB VAL 73 11.48 +/- 0.88 2.782% * 1.8724% (0.14 0.02 0.02) = 6.490% HA SER 77 - HB VAL 73 10.29 +/- 0.64 5.078% * 0.9635% (0.07 0.02 0.02) = 6.094% HA GLN 102 - HB VAL 73 12.93 +/- 0.97 1.336% * 1.8724% (0.14 0.02 0.02) = 3.116% HB THR 79 - HB3 GLU- 75 10.05 +/- 0.50 5.739% * 0.2232% (0.02 0.02 0.02) = 1.595% HA ILE 100 - HB3 GLU- 75 13.17 +/- 0.37 1.089% * 1.0668% (0.08 0.02 0.02) = 1.447% HA ILE 100 - HB2 GLU- 75 13.53 +/- 0.48 0.941% * 1.1374% (0.09 0.02 0.02) = 1.334% HA SER 77 - HB2 PRO 86 18.20 +/- 1.03 0.166% * 6.3888% (0.49 0.02 0.02) = 1.322% HB THR 79 - HB2 GLU- 75 10.91 +/- 0.56 3.509% * 0.2380% (0.02 0.02 0.02) = 1.040% HA GLN 102 - HB2 GLU- 75 14.66 +/- 0.76 0.597% * 1.1374% (0.09 0.02 0.02) = 0.846% HA GLN 102 - HB3 GLU- 75 14.80 +/- 0.60 0.551% * 1.0668% (0.08 0.02 0.02) = 0.732% HB THR 79 - HB VAL 73 14.18 +/- 0.88 0.737% * 0.3917% (0.03 0.02 0.02) = 0.360% HA GLU- 50 - HB2 PRO 86 22.57 +/- 1.30 0.046% * 5.8845% (0.45 0.02 0.02) = 0.336% HA ILE 100 - HB2 PRO 86 26.96 +/- 0.79 0.015% * 12.4160% (0.95 0.02 0.02) = 0.232% HA GLU- 50 - HB3 GLU- 75 16.98 +/- 0.52 0.239% * 0.5056% (0.04 0.02 0.02) = 0.150% HA LYS+ 32 - HB3 GLU- 75 19.99 +/- 0.28 0.088% * 1.0668% (0.08 0.02 0.02) = 0.117% HA GLU- 50 - HB2 GLU- 75 18.44 +/- 0.50 0.145% * 0.5391% (0.04 0.02 0.02) = 0.097% HA GLN 102 - HB2 PRO 86 31.97 +/- 0.93 0.005% * 12.4160% (0.95 0.02 0.02) = 0.083% HA GLU- 50 - HB VAL 73 20.71 +/- 1.11 0.075% * 0.8874% (0.07 0.02 0.02) = 0.083% HA LYS+ 32 - HB2 GLU- 75 21.59 +/- 0.42 0.056% * 1.1374% (0.09 0.02 0.02) = 0.079% HA LYS+ 32 - HB VAL 73 23.89 +/- 0.71 0.031% * 1.8724% (0.14 0.02 0.02) = 0.071% HA MET 126 - HB VAL 73 62.63 +/-18.12 0.011% * 1.9794% (0.15 0.02 0.02) = 0.028% HA MET 118 - HB VAL 73 46.67 +/-11.62 0.025% * 0.5503% (0.04 0.02 0.02) = 0.017% HA MET 126 - HB2 PRO 86 71.95 +/-17.38 0.000% * 13.1253% (1.00 0.02 0.02) = 0.006% HA CYS 123 - HB VAL 73 55.27 +/-15.84 0.005% * 0.9635% (0.07 0.02 0.02) = 0.005% HA MET 118 - HB2 GLU- 75 46.12 +/-10.54 0.009% * 0.3343% (0.03 0.02 0.02) = 0.004% HA MET 126 - HB2 GLU- 75 61.81 +/-16.77 0.002% * 1.2024% (0.09 0.02 0.02) = 0.003% HA CYS 123 - HB2 PRO 86 65.16 +/-15.13 0.000% * 6.3888% (0.49 0.02 0.02) = 0.003% HA MET 126 - HB3 GLU- 75 61.57 +/-16.40 0.002% * 1.1277% (0.09 0.02 0.02) = 0.003% HA MET 118 - HB3 GLU- 75 45.86 +/-10.10 0.006% * 0.3136% (0.02 0.02 0.02) = 0.002% HA CYS 123 - HB2 GLU- 75 54.48 +/-14.81 0.003% * 0.5853% (0.04 0.02 0.02) = 0.002% HA MET 118 - HB2 PRO 86 57.55 +/-10.32 0.000% * 3.6493% (0.28 0.02 0.02) = 0.002% HA CYS 123 - HB3 GLU- 75 54.21 +/-14.46 0.002% * 0.5489% (0.04 0.02 0.02) = 0.002% Reference assignment not found: HA PRO 86 - HB2 PRO 86 Peak unassigned. 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) HD3 PRO 112 - HD3 PRO 112 (0.02) Peak 4275 (2.33, 3.83, 51.25 ppm): 21 chemical-shift based assignments, quality = 0.678, support = 2.41, residual support = 17.3: * O HB3 PRO 86 - HD3 PRO 86 3.94 +/- 0.27 13.001% * 91.4074% (0.89 3.17 22.73) = 76.071% kept O HG2 PRO 112 - HD3 PRO 112 2.91 +/- 0.00 73.830% * 5.0447% (0.07 2.15 21.41) = 23.842% O HB3 PRO 116 - HD3 PRO 116 3.94 +/- 0.20 12.669% * 0.0930% (0.14 0.02 7.68) = 0.075% HB2 TYR 83 - HD3 PRO 86 7.53 +/- 0.39 0.257% * 0.5849% (0.90 0.02 0.02) = 0.010% T HG2 PRO 112 - HD3 PRO 116 11.75 +/- 2.08 0.066% * 0.3245% (0.50 0.02 0.02) = 0.001% HB3 PRO 116 - HD3 PRO 112 14.89 +/- 2.66 0.173% * 0.0134% (0.02 0.02 0.02) = 0.000% HG3 GLU- 56 - HD3 PRO 116 29.78 +/- 7.70 0.000% * 0.2111% (0.33 0.02 0.02) = 0.000% HG3 GLU- 56 - HD3 PRO 112 23.45 +/- 6.24 0.002% * 0.0305% (0.05 0.02 0.02) = 0.000% HG3 GLU- 56 - HD3 PRO 86 30.28 +/- 1.57 0.000% * 0.3378% (0.52 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 86 27.54 +/- 0.89 0.000% * 0.1842% (0.28 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 116 31.35 +/- 6.02 0.000% * 0.1151% (0.18 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 112 22.72 +/- 3.50 0.001% * 0.0166% (0.03 0.02 0.02) = 0.000% HB2 GLU- 64 - HD3 PRO 116 31.12 +/- 6.07 0.000% * 0.0505% (0.08 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 116 46.35 +/- 8.71 0.000% * 0.3656% (0.57 0.02 0.02) = 0.000% HB2 GLU- 64 - HD3 PRO 112 22.09 +/- 3.79 0.001% * 0.0073% (0.01 0.02 0.02) = 0.000% HB2 GLU- 64 - HD3 PRO 86 28.98 +/- 0.68 0.000% * 0.0808% (0.12 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 86 46.58 +/- 5.77 0.000% * 0.5192% (0.80 0.02 0.02) = 0.000% HB3 PRO 86 - HD3 PRO 116 53.73 +/- 8.29 0.000% * 0.3599% (0.56 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 112 39.55 +/- 4.86 0.000% * 0.0528% (0.08 0.02 0.02) = 0.000% HB3 PRO 116 - HD3 PRO 86 53.10 +/- 9.21 0.000% * 0.1488% (0.23 0.02 0.02) = 0.000% HB3 PRO 86 - HD3 PRO 112 47.74 +/- 4.74 0.000% * 0.0520% (0.08 0.02 0.02) = 0.000% Distance limit 5.38 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 = 0.713, support = 2.24, residual support = 17.6: * O T HB2 PRO 86 - HD3 PRO 86 3.73 +/- 0.27 3.573% * 89.4979% (0.92 2.90 22.73) = 77.368% kept O HG3 PRO 112 - HD3 PRO 112 2.30 +/- 0.00 59.517% * 0.8289% (0.02 1.50 21.41) = 11.935% O HG2 PRO 112 - HD3 PRO 112 2.91 +/- 0.00 14.464% * 2.9234% (0.04 2.15 21.41) = 10.230% O HG3 PRO 116 - HD3 PRO 116 2.75 +/- 0.23 22.144% * 0.0861% (0.13 0.02 7.68) = 0.461% HB2 GLU- 18 - HD3 PRO 86 7.41 +/- 1.68 0.101% * 0.1084% (0.16 0.02 0.02) = 0.003% T HG2 PRO 112 - HD3 PRO 116 11.75 +/- 2.08 0.013% * 0.1880% (0.28 0.02 0.02) = 0.001% HB3 GLU- 109 - HD3 PRO 112 7.63 +/- 1.27 0.118% * 0.0190% (0.03 0.02 0.02) = 0.001% HB3 MET 118 - HD3 PRO 116 8.98 +/- 0.87 0.021% * 0.0964% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 112 10.87 +/- 2.13 0.030% * 0.0539% (0.08 0.02 0.02) = 0.000% HB2 PRO 35 - HD3 PRO 86 11.06 +/- 0.56 0.005% * 0.1084% (0.16 0.02 0.02) = 0.000% T HG3 PRO 112 - HD3 PRO 116 12.81 +/- 1.95 0.004% * 0.0765% (0.11 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 86 17.19 +/- 2.77 0.001% * 0.1543% (0.23 0.02 0.02) = 0.000% HG3 PRO 116 - HD3 PRO 112 14.30 +/- 2.37 0.006% * 0.0124% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 116 21.84 +/- 3.17 0.000% * 0.3733% (0.56 0.02 0.02) = 0.000% T HB VAL 73 - HD3 PRO 116 41.72 +/-10.02 0.000% * 0.2956% (0.44 0.02 0.02) = 0.000% HB3 GLU- 109 - HD3 PRO 116 18.60 +/- 3.03 0.000% * 0.1319% (0.20 0.02 0.02) = 0.000% T HB VAL 73 - HD3 PRO 86 20.93 +/- 0.51 0.000% * 0.4729% (0.71 0.02 0.02) = 0.000% HB VAL 13 - HD3 PRO 86 20.09 +/- 3.35 0.000% * 0.1543% (0.23 0.02 0.02) = 0.000% HB3 GLU- 56 - HD3 PRO 116 29.54 +/- 7.77 0.000% * 0.3570% (0.53 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 18.57 +/- 0.41 0.000% * 0.0897% (0.13 0.02 0.02) = 0.000% HB3 GLU- 56 - HD3 PRO 112 23.30 +/- 6.18 0.000% * 0.0516% (0.08 0.02 0.02) = 0.000% HG3 PRO 104 - HD3 PRO 116 30.24 +/- 5.53 0.000% * 0.3231% (0.48 0.02 0.02) = 0.000% HG3 PRO 104 - HD3 PRO 112 20.62 +/- 3.08 0.000% * 0.0466% (0.07 0.02 0.02) = 0.000% HB3 GLU- 56 - HD3 PRO 86 30.29 +/- 1.39 0.000% * 0.5713% (0.85 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 112 21.12 +/- 2.18 0.000% * 0.0139% (0.02 0.02 0.02) = 0.000% HG3 PRO 104 - HD3 PRO 86 35.80 +/- 1.80 0.000% * 0.5169% (0.77 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 86 41.73 +/- 2.71 0.000% * 0.5972% (0.89 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 116 40.98 +/- 8.51 0.000% * 0.0561% (0.08 0.02 0.02) = 0.000% HB VAL 73 - HD3 PRO 112 33.63 +/- 5.74 0.000% * 0.0427% (0.06 0.02 0.02) = 0.000% HB3 GLU- 109 - HD3 PRO 86 42.92 +/- 3.92 0.000% * 0.2111% (0.31 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 86 46.58 +/- 5.77 0.000% * 0.3009% (0.45 0.02 0.02) = 0.000% T HB2 PRO 86 - HD3 PRO 116 53.42 +/- 8.79 0.000% * 0.3859% (0.58 0.02 0.02) = 0.000% HB VAL 13 - HD3 PRO 116 48.32 +/-10.33 0.000% * 0.0964% (0.14 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 116 47.43 +/- 9.44 0.000% * 0.0964% (0.14 0.02 0.02) = 0.000% T HG3 PRO 112 - HD3 PRO 86 46.36 +/- 5.81 0.000% * 0.1225% (0.18 0.02 0.02) = 0.000% HG3 PRO 116 - HD3 PRO 86 52.45 +/- 8.98 0.000% * 0.1378% (0.21 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 86 56.63 +/-11.39 0.000% * 0.1543% (0.23 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 116 46.44 +/- 8.17 0.000% * 0.0677% (0.10 0.02 0.02) = 0.000% HB2 PRO 35 - HD3 PRO 116 47.83 +/- 7.65 0.000% * 0.0677% (0.10 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 112 33.00 +/- 4.59 0.000% * 0.0081% (0.01 0.02 0.02) = 0.000% HB2 PRO 86 - HD3 PRO 112 47.39 +/- 5.04 0.000% * 0.0557% (0.08 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 112 42.84 +/- 5.41 0.000% * 0.0139% (0.02 0.02 0.02) = 0.000% HB VAL 13 - HD3 PRO 112 44.28 +/- 6.40 0.000% * 0.0139% (0.02 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 112 40.49 +/- 4.66 0.000% * 0.0098% (0.01 0.02 0.02) = 0.000% HB2 PRO 35 - HD3 PRO 112 41.70 +/- 4.76 0.000% * 0.0098% (0.01 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 6 structures by 0.10 A, kept. Peak 4277 (7.79, 2.32, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.992, support = 4.97, residual support = 34.6: * O HN VAL 87 - HB3 PRO 86 3.14 +/- 0.81 99.781% * 98.9493% (0.99 4.97 34.62) = 100.000% kept HN ALA 93 - HB3 PRO 86 10.34 +/- 0.65 0.146% * 0.2421% (0.60 0.02 0.02) = 0.000% HN THR 46 - HB3 PRO 86 20.51 +/- 1.20 0.004% * 0.3991% (0.99 0.02 0.02) = 0.000% HN THR 46 - HB2 GLU- 64 12.57 +/- 0.57 0.056% * 0.0224% (0.06 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 GLU- 64 16.35 +/- 0.81 0.010% * 0.0062% (0.02 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 86 29.28 +/- 1.28 0.000% * 0.1110% (0.28 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 116 33.10 +/- 7.45 0.000% * 0.0226% (0.06 0.02 0.02) = 0.000% HN THR 46 - HB3 PRO 116 38.52 +/- 7.05 0.000% * 0.0811% (0.20 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 64 32.24 +/- 0.74 0.000% * 0.0224% (0.06 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 64 31.09 +/- 0.55 0.000% * 0.0136% (0.03 0.02 0.02) = 0.000% HN VAL 87 - HB3 PRO 116 55.33 +/- 9.00 0.000% * 0.0809% (0.20 0.02 0.02) = 0.000% HN ALA 93 - HB3 PRO 116 53.62 +/- 9.62 0.000% * 0.0492% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.997, support = 4.55, residual support = 34.6: * O HN VAL 87 - HB2 PRO 86 3.59 +/- 0.50 99.381% * 98.7677% (1.00 4.55 34.62) = 99.999% kept HN ALA 93 - HB2 PRO 86 10.52 +/- 0.55 0.200% * 0.2640% (0.61 0.02 0.02) = 0.001% HN THR 46 - HB3 GLU- 75 10.03 +/- 0.30 0.266% * 0.0374% (0.09 0.02 0.02) = 0.000% HN THR 46 - HB2 GLU- 75 11.54 +/- 0.41 0.110% * 0.0399% (0.09 0.02 0.02) = 0.000% HN THR 46 - HB2 PRO 86 20.05 +/- 0.95 0.004% * 0.4353% (1.00 0.02 0.02) = 0.000% HN THR 46 - HB VAL 73 15.25 +/- 0.97 0.023% * 0.0656% (0.15 0.02 0.02) = 0.000% HN VAL 87 - HB3 GLU- 75 22.15 +/- 0.38 0.002% * 0.0373% (0.09 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 73 24.66 +/- 0.52 0.001% * 0.0655% (0.15 0.02 0.02) = 0.000% HN ALA 93 - HB VAL 73 23.30 +/- 0.46 0.002% * 0.0398% (0.09 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 75 23.27 +/- 0.36 0.002% * 0.0398% (0.09 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 PRO 86 29.00 +/- 1.29 0.000% * 0.1210% (0.28 0.02 0.02) = 0.000% HN ALA 93 - HB3 GLU- 75 22.55 +/- 0.41 0.002% * 0.0227% (0.05 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 75 23.57 +/- 0.38 0.002% * 0.0242% (0.06 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 73 23.16 +/- 0.93 0.002% * 0.0183% (0.04 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 GLU- 75 21.97 +/- 0.51 0.002% * 0.0104% (0.02 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 GLU- 75 23.06 +/- 0.58 0.002% * 0.0111% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.371, support = 2.91, residual support = 22.7: O T HD2 PRO 86 - HG3 PRO 86 2.78 +/- 0.20 49.178% * 83.1898% (0.37 2.91 22.73) = 99.710% kept O T HD2 PRO 116 - HG2 PRO 116 2.79 +/- 0.24 48.884% * 0.2233% (0.15 0.02 7.68) = 0.266% HB2 SER 85 - HG3 PRO 86 6.19 +/- 0.35 0.429% * 1.5178% (0.99 0.02 0.02) = 0.016% HA LYS+ 117 - HG2 PRO 116 5.50 +/- 0.39 0.912% * 0.1869% (0.12 0.02 2.41) = 0.004% HA2 GLY 114 - HG2 PRO 112 7.68 +/- 1.23 0.257% * 0.2274% (0.15 0.02 0.02) = 0.001% HA2 GLY 114 - HG2 PRO 116 7.83 +/- 0.72 0.110% * 0.4980% (0.32 0.02 0.02) = 0.001% HB3 SER 88 - HG3 PRO 86 10.33 +/- 0.70 0.022% * 1.5078% (0.98 0.02 0.02) = 0.001% T HD2 PRO 116 - HG2 PRO 112 11.16 +/- 2.13 0.082% * 0.1019% (0.07 0.02 0.02) = 0.000% T HD3 PRO 35 - HG3 PRO 86 12.30 +/- 0.87 0.007% * 0.8003% (0.52 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 PRO 112 8.79 +/- 1.01 0.074% * 0.0605% (0.04 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 86 16.85 +/- 1.02 0.001% * 1.5212% (0.99 0.02 0.02) = 0.000% HA LYS+ 117 - HG2 PRO 112 15.50 +/- 2.43 0.015% * 0.0853% (0.06 0.02 0.02) = 0.000% T HD2 PRO 116 - HG3 PRO 112 12.25 +/- 1.98 0.020% * 0.0271% (0.02 0.02 0.02) = 0.000% T HA GLU- 45 - HG3 PRO 86 23.36 +/- 0.79 0.000% * 1.3643% (0.89 0.02 0.02) = 0.000% HB3 SER 27 - HG3 PRO 86 24.04 +/- 0.95 0.000% * 1.4043% (0.92 0.02 0.02) = 0.000% HA LYS+ 117 - HG3 PRO 112 16.48 +/- 2.37 0.007% * 0.0227% (0.01 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 116 50.02 +/-11.04 0.000% * 0.4980% (0.32 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 116 38.09 +/- 8.93 0.000% * 0.4597% (0.30 0.02 0.02) = 0.000% T HA GLU- 45 - HG2 PRO 112 28.51 +/- 4.82 0.000% * 0.2039% (0.13 0.02 0.02) = 0.000% HA GLU- 45 - HG2 PRO 116 36.33 +/- 6.77 0.000% * 0.4466% (0.29 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 112 32.26 +/- 5.68 0.000% * 0.2099% (0.14 0.02 0.02) = 0.000% HA GLU- 45 - HG3 PRO 112 28.17 +/- 5.04 0.000% * 0.0542% (0.04 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 PRO 86 51.48 +/- 7.03 0.000% * 1.5212% (0.99 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 112 42.25 +/- 7.00 0.000% * 0.2274% (0.15 0.02 0.02) = 0.000% HB3 SER 27 - HG3 PRO 112 32.03 +/- 5.85 0.000% * 0.0558% (0.04 0.02 0.02) = 0.000% T HD2 PRO 116 - HG3 PRO 86 53.33 +/- 8.46 0.000% * 0.6820% (0.44 0.02 0.02) = 0.000% HB2 SER 85 - HG2 PRO 116 51.85 +/- 9.33 0.000% * 0.4969% (0.32 0.02 0.02) = 0.000% HA LYS+ 117 - HG3 PRO 86 55.98 +/-10.37 0.000% * 0.5709% (0.37 0.02 0.02) = 0.000% T HD3 PRO 35 - HG2 PRO 116 46.33 +/- 7.88 0.000% * 0.2620% (0.17 0.02 0.02) = 0.000% T HD3 PRO 35 - HG2 PRO 112 40.11 +/- 5.34 0.000% * 0.1196% (0.08 0.02 0.02) = 0.000% HB2 SER 85 - HG2 PRO 112 45.96 +/- 5.70 0.000% * 0.2269% (0.15 0.02 0.02) = 0.000% HB3 SER 88 - HG2 PRO 116 55.32 +/- 9.21 0.000% * 0.4936% (0.32 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 112 41.81 +/- 6.73 0.000% * 0.0605% (0.04 0.02 0.02) = 0.000% T HD2 PRO 86 - HG2 PRO 116 53.77 +/- 9.41 0.000% * 0.1869% (0.12 0.02 0.02) = 0.000% HB3 SER 88 - HG2 PRO 112 50.11 +/- 5.80 0.000% * 0.2253% (0.15 0.02 0.02) = 0.000% T HD3 PRO 35 - HG3 PRO 112 39.98 +/- 5.58 0.000% * 0.0318% (0.02 0.02 0.02) = 0.000% T HD2 PRO 86 - HG2 PRO 112 47.63 +/- 5.85 0.000% * 0.0853% (0.06 0.02 0.02) = 0.000% HB2 SER 85 - HG3 PRO 112 45.79 +/- 5.84 0.000% * 0.0603% (0.04 0.02 0.02) = 0.000% HB3 SER 88 - HG3 PRO 112 50.03 +/- 6.03 0.000% * 0.0599% (0.04 0.02 0.02) = 0.000% T HD2 PRO 86 - HG3 PRO 112 47.43 +/- 5.93 0.000% * 0.0227% (0.01 0.02 0.02) = 0.000% Reference assignment not found: HD3 PRO 86 - HG3 PRO 86 Distance limit 3.60 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) Peak 4281 (7.80, 2.05, 27.61 ppm): 20 chemical-shift based assignments, quality = 0.758, support = 4.59, residual support = 34.6: * HN VAL 87 - HG3 PRO 86 3.77 +/- 0.20 99.446% * 97.6147% (0.76 4.59 34.62) = 99.997% kept HN ALA 93 - HG3 PRO 86 9.28 +/- 0.76 0.537% * 0.5451% (0.97 0.02 0.02) = 0.003% HN THR 46 - HG3 PRO 86 20.14 +/- 0.82 0.005% * 0.4038% (0.72 0.02 0.02) = 0.000% HN LYS+ 55 - HG3 PRO 86 28.77 +/- 1.07 0.001% * 0.4038% (0.72 0.02 0.02) = 0.000% HN LYS+ 55 - HG2 PRO 112 27.16 +/- 6.01 0.002% * 0.0604% (0.11 0.02 0.02) = 0.000% HN LYS+ 55 - HG2 PRO 116 33.02 +/- 7.85 0.001% * 0.1322% (0.24 0.02 0.02) = 0.000% HN LYS+ 63 - HG3 PRO 86 28.01 +/- 0.81 0.001% * 0.0753% (0.13 0.02 0.02) = 0.000% HN LYS+ 55 - HG3 PRO 112 26.97 +/- 6.26 0.002% * 0.0160% (0.03 0.02 0.02) = 0.000% HN THR 46 - HG2 PRO 112 30.88 +/- 4.76 0.001% * 0.0604% (0.11 0.02 0.02) = 0.000% HN THR 46 - HG2 PRO 116 38.28 +/- 6.94 0.000% * 0.1322% (0.24 0.02 0.02) = 0.000% HN LYS+ 63 - HG2 PRO 112 26.26 +/- 4.84 0.002% * 0.0112% (0.02 0.02 0.02) = 0.000% HN LYS+ 63 - HG2 PRO 116 34.88 +/- 7.27 0.001% * 0.0246% (0.04 0.02 0.02) = 0.000% HN THR 46 - HG3 PRO 112 30.59 +/- 5.02 0.001% * 0.0160% (0.03 0.02 0.02) = 0.000% HN LYS+ 63 - HG3 PRO 112 25.76 +/- 4.83 0.002% * 0.0030% (0.01 0.02 0.02) = 0.000% HN ALA 93 - HG2 PRO 116 53.41 +/-10.01 0.000% * 0.1785% (0.32 0.02 0.02) = 0.000% HN ALA 93 - HG2 PRO 112 47.64 +/- 6.17 0.000% * 0.0815% (0.15 0.02 0.02) = 0.000% HN VAL 87 - HG2 PRO 116 55.08 +/- 9.29 0.000% * 0.1391% (0.25 0.02 0.02) = 0.000% HN VAL 87 - HG2 PRO 112 49.17 +/- 5.61 0.000% * 0.0635% (0.11 0.02 0.02) = 0.000% HN ALA 93 - HG3 PRO 112 47.44 +/- 6.22 0.000% * 0.0217% (0.04 0.02 0.02) = 0.000% HN VAL 87 - HG3 PRO 112 49.00 +/- 5.72 0.000% * 0.0169% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.777, support = 4.18, residual support = 55.8: * O T HA ARG+ 53 - HB3 ARG+ 53 3.02 +/- 0.05 99.771% * 93.0085% (0.78 4.18 55.84) = 100.000% kept HA ARG+ 53 - HB2 GLU- 10 13.03 +/- 3.95 0.099% * 0.0963% (0.17 0.02 0.02) = 0.000% HA VAL 105 - HD3 LYS+ 63 11.75 +/- 1.56 0.041% * 0.1312% (0.23 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ARG+ 53 14.16 +/- 0.75 0.010% * 0.5497% (0.96 0.02 0.02) = 0.000% HB3 SER 49 - HD3 LYS+ 63 17.55 +/- 1.35 0.003% * 0.5206% (0.91 0.02 0.02) = 0.000% HB THR 106 - HD3 LYS+ 63 15.16 +/- 2.39 0.013% * 0.1312% (0.23 0.02 0.02) = 0.000% HB2 SER 88 - HB2 GLU- 10 16.73 +/- 3.58 0.011% * 0.1138% (0.20 0.02 0.02) = 0.000% HA THR 46 - HD3 LYS+ 63 15.46 +/- 0.82 0.006% * 0.1042% (0.18 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 10 16.57 +/- 1.89 0.005% * 0.1189% (0.21 0.02 0.02) = 0.000% HA LYS+ 110 - HD3 LYS+ 63 23.65 +/- 3.87 0.001% * 0.5159% (0.90 0.02 0.02) = 0.000% HA THR 46 - HB3 ARG+ 53 16.54 +/- 0.32 0.004% * 0.1100% (0.19 0.02 0.02) = 0.000% HA2 GLY 71 - HD3 LYS+ 63 22.37 +/- 1.57 0.001% * 0.5252% (0.92 0.02 0.02) = 0.000% HA2 GLY 71 - HB2 GLU- 75 13.98 +/- 0.37 0.010% * 0.0335% (0.06 0.02 0.02) = 0.000% HA VAL 87 - HB2 GLU- 10 18.67 +/- 3.45 0.004% * 0.0729% (0.13 0.02 0.02) = 0.000% HA LYS+ 110 - HB3 ARG+ 53 28.24 +/- 5.32 0.000% * 0.5448% (0.95 0.02 0.02) = 0.000% T HA ARG+ 53 - HD3 LYS+ 63 24.38 +/- 0.93 0.000% * 0.4215% (0.74 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 ARG+ 53 26.19 +/- 0.69 0.000% * 0.5546% (0.97 0.02 0.02) = 0.000% HB2 SER 88 - HB3 ARG+ 53 27.10 +/- 2.44 0.000% * 0.5258% (0.92 0.02 0.02) = 0.000% HA THR 46 - HB2 GLU- 10 16.54 +/- 1.23 0.004% * 0.0238% (0.04 0.02 0.02) = 0.000% HA2 GLY 71 - HB2 GLU- 10 22.92 +/- 1.98 0.001% * 0.1200% (0.21 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 18.55 +/- 0.79 0.002% * 0.0332% (0.06 0.02 0.02) = 0.000% HA VAL 105 - HB3 ARG+ 53 24.47 +/- 2.59 0.000% * 0.1386% (0.24 0.02 0.02) = 0.000% HA THR 46 - HB2 GLU- 75 14.36 +/- 0.43 0.009% * 0.0066% (0.01 0.02 0.02) = 0.000% HA VAL 87 - HB3 ARG+ 53 29.07 +/- 2.00 0.000% * 0.3371% (0.59 0.02 0.02) = 0.000% HB THR 106 - HB3 ARG+ 53 27.19 +/- 2.57 0.000% * 0.1386% (0.24 0.02 0.02) = 0.000% HB2 SER 88 - HD3 LYS+ 63 36.24 +/- 1.79 0.000% * 0.4979% (0.87 0.02 0.02) = 0.000% HA VAL 87 - HD3 LYS+ 63 35.14 +/- 1.07 0.000% * 0.3192% (0.56 0.02 0.02) = 0.000% HA VAL 105 - HB2 GLU- 75 19.68 +/- 1.61 0.002% * 0.0084% (0.01 0.02 0.02) = 0.000% HA ARG+ 53 - HB2 GLU- 75 24.92 +/- 0.52 0.000% * 0.0269% (0.05 0.02 0.02) = 0.000% HB2 SER 88 - HB2 GLU- 75 27.56 +/- 1.36 0.000% * 0.0317% (0.06 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 GLU- 10 36.34 +/- 5.25 0.000% * 0.1179% (0.21 0.02 0.02) = 0.000% HA VAL 87 - HB2 GLU- 75 25.58 +/- 0.32 0.000% * 0.0203% (0.04 0.02 0.02) = 0.000% HB THR 106 - HB2 GLU- 75 23.43 +/- 2.52 0.001% * 0.0084% (0.01 0.02 0.02) = 0.000% HA VAL 105 - HB2 GLU- 10 30.29 +/- 2.64 0.000% * 0.0300% (0.05 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 GLU- 75 31.70 +/- 3.05 0.000% * 0.0329% (0.06 0.02 0.02) = 0.000% HB THR 106 - HB2 GLU- 10 33.58 +/- 3.17 0.000% * 0.0300% (0.05 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.517, support = 3.36, residual support = 55.8: * HD3 ARG+ 53 - HA ARG+ 53 2.86 +/- 0.99 84.403% * 96.4113% (0.52 3.37 55.84) = 99.892% kept HE3 LYS+ 63 - HA LYS+ 63 4.71 +/- 0.63 13.614% * 0.5844% (0.53 0.02 26.41) = 0.098% HD2 PRO 52 - HA ARG+ 53 6.55 +/- 0.45 1.955% * 0.4167% (0.38 0.02 24.02) = 0.010% HD3 ARG+ 22 - HA ARG+ 53 13.60 +/- 0.74 0.019% * 0.4595% (0.42 0.02 0.02) = 0.000% HD2 PRO 52 - HA LYS+ 63 16.98 +/- 0.36 0.005% * 0.4597% (0.42 0.02 0.02) = 0.000% HD3 ARG+ 22 - HA LYS+ 63 19.01 +/- 0.57 0.002% * 0.5069% (0.46 0.02 0.02) = 0.000% HD3 ARG+ 53 - HA LYS+ 63 24.23 +/- 1.32 0.000% * 0.6317% (0.57 0.02 0.02) = 0.000% HE3 LYS+ 63 - HA ARG+ 53 25.50 +/- 1.04 0.000% * 0.5297% (0.48 0.02 0.02) = 0.000% Distance limit 5.44 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) HB2 GLU- 10 - HB2 GLU- 10 (0.09) HB2 GLU- 75 - HB2 GLU- 75 (0.01) Peak 4292 (8.45, 3.28, 43.49 ppm): 14 chemical-shift based assignments, quality = 0.525, support = 4.5, residual support = 55.8: * HN ARG+ 53 - HD3 ARG+ 53 4.15 +/- 0.34 99.881% * 95.4882% (0.53 4.50 55.84) = 99.999% kept HN LEU 74 - HE3 LYS+ 63 14.54 +/- 1.26 0.074% * 0.7042% (0.87 0.02 0.02) = 0.001% HN GLU- 107 - HE3 LYS+ 63 18.38 +/- 2.49 0.024% * 0.4281% (0.53 0.02 0.02) = 0.000% HN LEU 74 - HD3 ARG+ 53 25.14 +/- 0.74 0.002% * 0.8052% (1.00 0.02 0.02) = 0.000% HN GLU- 107 - HD3 ARG+ 53 25.89 +/- 4.59 0.003% * 0.4895% (0.61 0.02 0.02) = 0.000% HN ARG+ 53 - HE3 LYS+ 63 25.75 +/- 0.89 0.002% * 0.3713% (0.46 0.02 0.02) = 0.000% HN GLY 92 - HD3 ARG+ 53 25.74 +/- 1.89 0.002% * 0.3029% (0.37 0.02 0.02) = 0.000% HN LYS+ 113 - HD3 ARG+ 53 29.58 +/- 7.38 0.004% * 0.1092% (0.14 0.02 0.02) = 0.000% HN CYS 123 - HE3 LYS+ 63 47.61 +/-13.21 0.001% * 0.3435% (0.43 0.02 0.02) = 0.000% HN LYS+ 113 - HE3 LYS+ 63 29.32 +/- 4.98 0.002% * 0.0955% (0.12 0.02 0.02) = 0.000% HN LYS+ 117 - HE3 LYS+ 63 38.31 +/- 8.78 0.002% * 0.0955% (0.12 0.02 0.02) = 0.000% HN CYS 123 - HD3 ARG+ 53 46.02 +/-11.49 0.000% * 0.3928% (0.49 0.02 0.02) = 0.000% HN LYS+ 117 - HD3 ARG+ 53 35.77 +/- 9.08 0.001% * 0.1092% (0.14 0.02 0.02) = 0.000% HN GLY 92 - HE3 LYS+ 63 34.42 +/- 1.20 0.000% * 0.2649% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.66, residual support = 104.6: * O HA ARG+ 84 - HB3 ARG+ 84 2.58 +/- 0.07 96.601% * 94.0081% (0.12 4.66 104.63) = 99.991% kept HA SER 85 - HB3 ARG+ 84 5.60 +/- 0.49 1.206% * 0.4036% (0.12 0.02 7.68) = 0.005% HA ASP- 36 - HB3 ARG+ 84 5.74 +/- 0.89 1.098% * 0.2077% (0.06 0.02 0.02) = 0.003% HA VAL 94 - HB3 ARG+ 84 7.96 +/- 0.62 0.127% * 0.4118% (0.12 0.02 0.02) = 0.001% HA VAL 94 - HB3 GLN 16 7.83 +/- 1.11 0.166% * 0.1148% (0.03 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLN 16 7.55 +/- 1.53 0.715% * 0.0235% (0.01 0.02 0.02) = 0.000% HA LEU 90 - HB3 ARG+ 84 12.57 +/- 1.50 0.012% * 0.4182% (0.12 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLN 16 10.80 +/- 0.90 0.021% * 0.1125% (0.03 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLN 16 11.09 +/- 1.27 0.019% * 0.1166% (0.03 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLN 16 11.94 +/- 1.33 0.013% * 0.1125% (0.03 0.02 0.02) = 0.000% HA GLU- 75 - HB3 ARG+ 84 13.55 +/- 0.78 0.005% * 0.2416% (0.07 0.02 0.02) = 0.000% HA SER 85 - HB3 GLN 16 12.55 +/- 0.95 0.008% * 0.1125% (0.03 0.02 0.02) = 0.000% HA PRO 52 - HB3 ARG+ 84 18.16 +/- 0.95 0.001% * 0.4036% (0.12 0.02 0.02) = 0.000% HA ALA 11 - HB3 ARG+ 84 17.27 +/- 2.08 0.002% * 0.0844% (0.02 0.02 0.02) = 0.000% HA ASN 76 - HB3 ARG+ 84 17.25 +/- 0.67 0.001% * 0.1064% (0.03 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ARG+ 84 17.57 +/- 0.91 0.001% * 0.0668% (0.02 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLN 16 19.08 +/- 1.80 0.001% * 0.0909% (0.03 0.02 0.02) = 0.000% HA GLU- 64 - HB3 ARG+ 84 22.91 +/- 1.00 0.000% * 0.2588% (0.07 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLN 16 17.90 +/- 0.84 0.001% * 0.0579% (0.02 0.02 0.02) = 0.000% HA GLU- 56 - HB3 ARG+ 84 24.43 +/- 2.32 0.000% * 0.3261% (0.09 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLN 16 21.54 +/- 0.89 0.000% * 0.0673% (0.02 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLN 16 18.14 +/- 0.96 0.001% * 0.0186% (0.01 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLN 16 24.28 +/- 0.92 0.000% * 0.0721% (0.02 0.02 0.02) = 0.000% HA THR 106 - HB3 ARG+ 84 33.79 +/- 1.86 0.000% * 0.3261% (0.09 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLN 16 24.87 +/- 0.92 0.000% * 0.0297% (0.01 0.02 0.02) = 0.000% HA THR 106 - HB3 GLN 16 32.65 +/- 2.34 0.000% * 0.0909% (0.03 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ARG+ 84 35.54 +/- 2.81 0.000% * 0.1186% (0.03 0.02 0.02) = 0.000% HA VAL 122 - HB3 ARG+ 84 57.43 +/-13.56 0.000% * 0.4257% (0.12 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLN 16 54.96 +/-13.56 0.000% * 0.1187% (0.03 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 ARG+ 84 55.94 +/-11.92 0.000% * 0.3701% (0.11 0.02 0.02) = 0.000% HA CYS 121 - HB3 ARG+ 84 55.91 +/-11.97 0.000% * 0.3098% (0.09 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 GLN 16 53.28 +/-11.93 0.000% * 0.1032% (0.03 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLN 16 34.33 +/- 2.85 0.000% * 0.0331% (0.01 0.02 0.02) = 0.000% HA CYS 121 - HB3 GLN 16 53.32 +/-12.05 0.000% * 0.0864% (0.02 0.02 0.02) = 0.000% HA ASN 119 - HB3 ARG+ 84 53.27 +/-10.91 0.000% * 0.1186% (0.03 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLN 16 50.51 +/-10.97 0.000% * 0.0331% (0.01 0.02 0.02) = 0.000% Distance limit 5.35 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 = 4.49, residual support = 104.6: * O HD3 ARG+ 84 - HB3 ARG+ 84 2.88 +/- 0.58 97.066% * 98.9164% (0.10 4.49 104.63) = 99.983% kept HB3 PHE 34 - HB3 ARG+ 84 5.49 +/- 0.92 2.899% * 0.5450% (0.12 0.02 0.02) = 0.016% HB3 PHE 34 - HB3 GLN 16 14.26 +/- 0.76 0.011% * 0.1519% (0.03 0.02 0.02) = 0.000% HD3 ARG+ 84 - HB3 GLN 16 15.03 +/- 1.16 0.011% * 0.1227% (0.03 0.02 0.02) = 0.000% HB3 HIS+ 98 - HB3 ARG+ 84 16.09 +/- 0.68 0.005% * 0.2064% (0.05 0.02 0.02) = 0.000% HB3 HIS+ 98 - HB3 GLN 16 15.12 +/- 0.69 0.007% * 0.0575% (0.01 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 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) Peak 4297 (7.33, 3.16, 43.82 ppm): 6 chemical-shift based assignments, quality = 0.567, support = 6.28, residual support = 104.6: * HN ARG+ 84 - HD3 ARG+ 84 3.42 +/- 0.72 95.781% * 98.0482% (0.57 6.28 104.63) = 99.983% kept QD PHE 34 - HD3 ARG+ 84 6.35 +/- 0.64 3.438% * 0.3591% (0.65 0.02 0.02) = 0.013% QE PHE 34 - HD3 ARG+ 84 8.47 +/- 0.64 0.595% * 0.4214% (0.77 0.02 0.02) = 0.003% HZ PHE 34 - HD3 ARG+ 84 10.56 +/- 0.68 0.158% * 0.4214% (0.77 0.02 0.02) = 0.001% HN VAL 47 - HD3 ARG+ 84 14.19 +/- 0.66 0.026% * 0.3285% (0.60 0.02 0.02) = 0.000% HZ2 TRP 51 - HD3 ARG+ 84 21.51 +/- 0.75 0.002% * 0.4214% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4298 (4.28, 3.16, 43.82 ppm): 18 chemical-shift based assignments, quality = 0.731, support = 4.58, residual support = 103.6: * HA ARG+ 84 - HD3 ARG+ 84 4.86 +/- 0.45 18.184% * 95.3123% (0.74 4.63 104.63) = 98.968% kept HA ASP- 36 - HD3 ARG+ 84 3.43 +/- 0.90 78.060% * 0.2117% (0.38 0.02 0.02) = 0.944% HA SER 85 - HD3 ARG+ 84 6.55 +/- 0.57 3.441% * 0.4115% (0.74 0.02 7.68) = 0.081% HA VAL 94 - HD3 ARG+ 84 10.14 +/- 0.67 0.229% * 0.4198% (0.75 0.02 0.02) = 0.005% HA LEU 90 - HD3 ARG+ 84 14.17 +/- 1.11 0.031% * 0.4264% (0.77 0.02 0.02) = 0.001% HA GLU- 75 - HD3 ARG+ 84 13.12 +/- 0.61 0.034% * 0.2463% (0.44 0.02 0.02) = 0.000% HA PRO 52 - HD3 ARG+ 84 20.29 +/- 1.01 0.003% * 0.4115% (0.74 0.02 0.02) = 0.000% HA ASN 76 - HD3 ARG+ 84 16.73 +/- 0.58 0.008% * 0.1085% (0.19 0.02 0.02) = 0.000% HA ALA 11 - HD3 ARG+ 84 19.63 +/- 2.13 0.004% * 0.0861% (0.15 0.02 0.02) = 0.000% HB3 SER 49 - HD3 ARG+ 84 18.63 +/- 0.83 0.004% * 0.0681% (0.12 0.02 0.02) = 0.000% HA GLU- 64 - HD3 ARG+ 84 23.75 +/- 0.71 0.001% * 0.2638% (0.47 0.02 0.02) = 0.000% HA GLU- 56 - HD3 ARG+ 84 26.34 +/- 2.07 0.001% * 0.3324% (0.60 0.02 0.02) = 0.000% HA THR 106 - HD3 ARG+ 84 34.90 +/- 1.32 0.000% * 0.3324% (0.60 0.02 0.02) = 0.000% HA VAL 122 - HD3 ARG+ 84 58.46 +/-13.51 0.000% * 0.4340% (0.78 0.02 0.02) = 0.000% HA GLU- 107 - HD3 ARG+ 84 36.64 +/- 2.38 0.000% * 0.1209% (0.22 0.02 0.02) = 0.000% HB3 CYS 121 - HD3 ARG+ 84 57.00 +/-11.86 0.000% * 0.3773% (0.68 0.02 0.02) = 0.000% HA CYS 121 - HD3 ARG+ 84 56.96 +/-11.87 0.000% * 0.3159% (0.57 0.02 0.02) = 0.000% HA ASN 119 - HD3 ARG+ 84 54.39 +/-10.79 0.000% * 0.1209% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.972, support = 3.0, residual support = 21.4: * T HA LYS+ 81 - HG3 ARG+ 84 3.71 +/- 0.83 94.091% * 97.6796% (0.97 3.00 21.45) = 99.988% kept HB2 TRP 51 - HG2 PRO 52 6.53 +/- 0.09 5.122% * 0.1714% (0.26 0.02 14.51) = 0.010% HB2 TRP 51 - HG12 ILE 101 9.36 +/- 0.54 0.633% * 0.1724% (0.26 0.02 3.50) = 0.001% T HB3 SER 69 - HG3 ARG+ 84 12.27 +/- 1.03 0.091% * 0.6412% (0.96 0.02 0.02) = 0.001% HB3 SER 69 - HG12 ILE 101 15.22 +/- 0.61 0.033% * 0.1759% (0.26 0.02 0.02) = 0.000% T HB3 SER 69 - HG2 PRO 52 16.61 +/- 0.63 0.019% * 0.1749% (0.26 0.02 0.02) = 0.000% HB2 TRP 51 - HG3 ARG+ 84 21.02 +/- 0.88 0.004% * 0.6285% (0.94 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 PRO 52 21.65 +/- 0.67 0.004% * 0.1776% (0.27 0.02 0.02) = 0.000% HA LYS+ 81 - HG12 ILE 101 22.42 +/- 0.40 0.003% * 0.1786% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.0, residual support = 21.5: HA LYS+ 81 - HB3 ARG+ 84 4.24 +/- 0.35 99.478% * 98.1829% (0.12 3.00 21.45) = 99.997% kept HB3 SER 69 - HB3 ARG+ 84 11.11 +/- 0.89 0.362% * 0.6454% (0.12 0.02 0.02) = 0.002% HB3 SER 69 - HB3 GLN 16 14.75 +/- 1.10 0.070% * 0.1799% (0.03 0.02 0.02) = 0.000% HB2 TRP 51 - HB3 ARG+ 84 18.81 +/- 0.82 0.015% * 0.6327% (0.12 0.02 0.02) = 0.000% HB2 TRP 51 - HB3 GLN 16 16.01 +/- 0.99 0.040% * 0.1764% (0.03 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLN 16 16.46 +/- 0.92 0.035% * 0.1827% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4301 (7.33, 1.77, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.672, support = 5.41, residual support = 104.6: * HN ARG+ 84 - HG2 ARG+ 84 3.24 +/- 0.75 93.224% * 96.7999% (0.67 5.41 104.63) = 99.969% kept QD PHE 34 - HG2 ARG+ 84 6.20 +/- 0.98 5.584% * 0.4113% (0.77 0.02 0.02) = 0.025% QE PHE 34 - HG2 ARG+ 84 8.28 +/- 1.06 0.827% * 0.4827% (0.91 0.02 0.02) = 0.004% HZ PHE 34 - HG2 ARG+ 84 10.45 +/- 1.18 0.184% * 0.4827% (0.91 0.02 0.02) = 0.001% HZ2 TRP 51 - HG3 ARG+ 53 11.74 +/- 0.41 0.069% * 0.1795% (0.34 0.02 0.02) = 0.000% HN VAL 47 - HG2 ARG+ 84 14.53 +/- 1.13 0.020% * 0.3764% (0.71 0.02 0.02) = 0.000% QE PHE 34 - HG3 ARG+ 53 13.97 +/- 1.20 0.032% * 0.1795% (0.34 0.02 0.02) = 0.000% HZ PHE 34 - HG3 ARG+ 53 14.49 +/- 1.34 0.027% * 0.1795% (0.34 0.02 0.02) = 0.000% HN VAL 47 - HG3 ARG+ 53 15.41 +/- 1.00 0.017% * 0.1399% (0.26 0.02 0.02) = 0.000% QD PHE 34 - HG3 ARG+ 53 16.10 +/- 1.21 0.013% * 0.1529% (0.29 0.02 0.02) = 0.000% HZ2 TRP 51 - HG2 ARG+ 84 21.38 +/- 1.06 0.002% * 0.4827% (0.91 0.02 0.02) = 0.000% HN ARG+ 84 - HG3 ARG+ 53 23.08 +/- 1.35 0.001% * 0.1330% (0.25 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 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) Peak 4303 (3.71, 1.77, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.635, support = 3.0, residual support = 21.5: * HA LYS+ 81 - HG2 ARG+ 84 3.51 +/- 0.82 99.173% * 97.4103% (0.64 3.00 21.45) = 99.998% kept HB2 TRP 51 - HG3 ARG+ 53 9.47 +/- 0.73 0.587% * 0.2135% (0.21 0.02 0.02) = 0.001% HB3 SER 69 - HG2 ARG+ 84 12.31 +/- 1.18 0.073% * 0.8740% (0.85 0.02 0.02) = 0.001% HA LEU 43 - HG2 ARG+ 84 11.34 +/- 1.22 0.145% * 0.2633% (0.26 0.02 0.02) = 0.000% HB2 TRP 51 - HG2 ARG+ 84 20.41 +/- 1.14 0.005% * 0.5743% (0.56 0.02 0.02) = 0.000% HA LEU 43 - HG3 ARG+ 53 17.67 +/- 1.10 0.013% * 0.0979% (0.10 0.02 0.02) = 0.000% HB3 SER 69 - HG3 ARG+ 53 22.29 +/- 0.72 0.003% * 0.3250% (0.32 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 53 25.48 +/- 1.40 0.001% * 0.2418% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4304 (4.30, 1.77, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.76, support = 0.0189, residual support = 0.0189: HA ASP- 36 - HG2 ARG+ 84 5.14 +/- 1.03 89.344% * 12.8725% (0.80 0.02 0.02) = 94.669% kept HA ILE 29 - HG3 ARG+ 53 8.57 +/- 1.10 7.922% * 5.2191% (0.33 0.02 0.02) = 3.404% HA ALA 93 - HG2 ARG+ 84 11.54 +/- 0.90 1.222% * 11.8828% (0.74 0.02 0.02) = 1.196% HA LEU 90 - HG2 ARG+ 84 12.73 +/- 1.39 1.246% * 4.5803% (0.29 0.02 0.02) = 0.470% HA ILE 29 - HG2 ARG+ 84 15.40 +/- 1.11 0.214% * 14.0378% (0.88 0.02 0.02) = 0.248% HA ALA 93 - HG3 ARG+ 53 24.34 +/- 1.20 0.012% * 4.4178% (0.28 0.02 0.02) = 0.004% HA ASP- 36 - HG3 ARG+ 53 25.81 +/- 1.26 0.007% * 4.7858% (0.30 0.02 0.02) = 0.003% HA THR 106 - HG3 ARG+ 53 25.91 +/- 3.17 0.007% * 3.3464% (0.21 0.02 0.02) = 0.002% HA LEU 90 - HG3 ARG+ 53 23.86 +/- 1.80 0.013% * 1.7029% (0.11 0.02 0.02) = 0.002% HA THR 106 - HG2 ARG+ 84 35.18 +/- 2.09 0.001% * 9.0008% (0.56 0.02 0.02) = 0.001% HA CYS 121 - HG3 ARG+ 53 43.86 +/-10.45 0.002% * 3.5691% (0.22 0.02 0.02) = 0.001% HA VAL 122 - HG3 ARG+ 53 45.64 +/-11.53 0.004% * 1.3757% (0.09 0.02 0.02) = 0.000% HB3 CYS 121 - HG3 ARG+ 53 43.97 +/-10.15 0.002% * 2.6855% (0.17 0.02 0.02) = 0.000% HA CYS 121 - HG2 ARG+ 84 56.88 +/-11.96 0.000% * 9.5999% (0.60 0.02 0.02) = 0.000% HB3 CYS 121 - HG2 ARG+ 84 56.90 +/-11.91 0.000% * 7.2233% (0.45 0.02 0.02) = 0.000% HA VAL 122 - HG2 ARG+ 84 58.39 +/-13.52 0.000% * 3.7003% (0.23 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 8 structures by 0.39 A, eliminated. Peak unassigned. Peak 4305 (3.71, 1.77, 31.53 ppm): 4 chemical-shift based assignments, quality = 0.146, support = 0.0157, residual support = 0.0157: HA LYS+ 81 - HB3 GLU- 18 8.69 +/- 0.67 69.120% * 28.9608% (0.19 0.02 0.02) = 78.515% kept HB3 SER 69 - HB3 GLU- 18 12.28 +/- 0.62 9.397% * 36.5717% (0.23 0.02 0.02) = 13.479% HA LEU 43 - HB3 GLU- 18 10.78 +/- 0.38 20.183% * 8.4368% (0.05 0.02 0.02) = 6.679% HB2 TRP 51 - HB3 GLU- 18 17.01 +/- 0.48 1.300% * 26.0307% (0.17 0.02 0.02) = 1.327% Distance limit 5.50 A violated in 20 structures by 3.19 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 = 4.75, residual support = 21.5: * T HD3 ARG+ 84 - HA LYS+ 81 2.12 +/- 0.19 99.870% * 99.6360% (0.94 4.75 21.45) = 100.000% kept HB3 PHE 34 - HA LYS+ 81 6.75 +/- 0.39 0.130% * 0.3640% (0.82 0.02 0.02) = 0.000% Distance limit 5.46 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 = 0.441, support = 0.0106, residual support = 0.189: * T QD2 LEU 17 - HD3 ARG+ 84 8.67 +/- 0.75 47.488% * 15.6967% (0.83 0.02 0.36) = 53.109% kept QD2 LEU 67 - HD3 ARG+ 84 9.53 +/- 0.63 27.241% * 11.0000% (0.58 0.02 0.02) = 21.350% QG1 VAL 94 - HD3 ARG+ 84 10.53 +/- 0.86 15.009% * 15.6967% (0.83 0.02 0.02) = 16.786% QD2 LEU 90 - HD3 ARG+ 84 13.63 +/- 1.39 3.604% * 14.7826% (0.78 0.02 0.02) = 3.796% QD1 ILE 29 - HD3 ARG+ 84 13.16 +/- 0.66 3.806% * 12.8229% (0.68 0.02 0.02) = 3.477% QG1 VAL 13 - HD3 ARG+ 84 18.30 +/- 2.49 0.986% * 12.8229% (0.68 0.02 0.02) = 0.901% QG2 VAL 13 - HD3 ARG+ 84 17.32 +/- 2.22 1.259% * 4.9426% (0.26 0.02 0.02) = 0.443% QD1 ILE 100 - HD3 ARG+ 84 18.03 +/- 1.08 0.606% * 3.1691% (0.17 0.02 0.02) = 0.137% HG2 LYS+ 117 - HD3 ARG+ 84 51.27 +/- 9.40 0.003% * 9.0663% (0.48 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 3.17 A, eliminated. Peak unassigned. Peak 4310 (0.94, 3.69, 59.64 ppm): 10 chemical-shift based assignments, quality = 0.321, support = 2.91, residual support = 28.1: QG2 VAL 80 - HA LYS+ 81 3.44 +/- 0.29 99.810% * 87.6614% (0.32 2.91 28.12) = 99.997% kept QG2 ILE 29 - HA LYS+ 81 12.01 +/- 0.48 0.061% * 1.6690% (0.89 0.02 0.02) = 0.001% QD1 LEU 17 - HA LYS+ 81 12.03 +/- 0.54 0.063% * 1.4737% (0.79 0.02 0.02) = 0.001% QG2 VAL 62 - HA LYS+ 81 14.93 +/- 0.50 0.017% * 1.7604% (0.94 0.02 0.02) = 0.000% QG2 VAL 99 - HA LYS+ 81 13.80 +/- 0.60 0.026% * 1.0701% (0.57 0.02 0.02) = 0.000% QG2 VAL 73 - HA LYS+ 81 15.23 +/- 0.59 0.015% * 1.7027% (0.91 0.02 0.02) = 0.000% HG12 ILE 68 - HA LYS+ 81 17.57 +/- 0.38 0.006% * 0.9283% (0.49 0.02 0.02) = 0.000% QG1 VAL 105 - HA LYS+ 81 24.78 +/- 1.62 0.001% * 1.5305% (0.82 0.02 0.02) = 0.000% QG2 VAL 105 - HA LYS+ 81 26.45 +/- 1.69 0.001% * 1.4128% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA LYS+ 81 41.53 +/- 4.17 0.000% * 0.7910% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.0464, support = 0.0106, residual support = 0.0106: T HB THR 95 - QD1 LEU 17 6.41 +/- 0.48 54.655% * 11.0519% (0.09 0.02 0.02) = 52.811% kept HA THR 38 - QG2 VAL 40 7.21 +/- 0.07 26.648% * 8.6364% (0.07 0.02 0.02) = 20.122% T HB THR 95 - QG2 VAL 40 8.12 +/- 0.43 14.075% * 14.2390% (0.11 0.02 0.02) = 17.522% HA1 GLY 92 - QD1 LEU 17 10.12 +/- 0.61 3.824% * 25.9438% (0.21 0.02 0.02) = 8.674% HA1 GLY 92 - QG2 VAL 40 16.75 +/- 0.53 0.173% * 33.4256% (0.27 0.02 0.02) = 0.504% HA THR 38 - QD1 LEU 17 13.48 +/- 0.20 0.625% * 6.7033% (0.05 0.02 0.02) = 0.366% Distance limit 5.50 A violated in 18 structures by 0.92 A, eliminated. Peak unassigned. Peak 4312 (4.30, 0.93, 24.69 ppm): 24 chemical-shift based assignments, quality = 0.171, support = 2.88, residual support = 38.9: HA ILE 29 - QD1 LEU 17 3.98 +/- 0.04 88.085% * 89.0839% (0.17 2.88 38.94) = 99.946% kept HA ASP- 36 - QG2 VAL 40 7.38 +/- 0.23 2.220% * 0.9755% (0.27 0.02 0.02) = 0.028% HA VAL 94 - QD1 LEU 17 6.75 +/- 0.38 3.972% * 0.1926% (0.05 0.02 0.02) = 0.010% * HA ARG+ 84 - QD1 LEU 17 7.74 +/- 0.56 1.823% * 0.1720% (0.05 0.02 0.36) = 0.004% HA PRO 52 - QD1 LEU 17 7.92 +/- 0.52 1.525% * 0.1720% (0.05 0.02 0.02) = 0.003% HA ARG+ 84 - QG2 VAL 40 8.58 +/- 0.32 0.913% * 0.2216% (0.06 0.02 0.02) = 0.003% HA ALA 93 - QD1 LEU 17 10.15 +/- 0.37 0.330% * 0.4685% (0.13 0.02 0.02) = 0.002% HA LEU 90 - QD1 LEU 17 10.76 +/- 0.75 0.246% * 0.3760% (0.10 0.02 0.02) = 0.001% HA SER 85 - QD1 LEU 17 10.14 +/- 0.67 0.350% * 0.1720% (0.05 0.02 0.02) = 0.001% HA ASP- 36 - QD1 LEU 17 12.97 +/- 0.20 0.074% * 0.7571% (0.21 0.02 0.02) = 0.001% HA ILE 29 - QG2 VAL 40 13.26 +/- 0.39 0.066% * 0.7969% (0.22 0.02 0.02) = 0.001% HA VAL 94 - QG2 VAL 40 11.62 +/- 0.46 0.148% * 0.2482% (0.07 0.02 0.02) = 0.000% HA SER 85 - QG2 VAL 40 11.44 +/- 0.27 0.158% * 0.2216% (0.06 0.02 0.02) = 0.000% HA ALA 93 - QG2 VAL 40 13.81 +/- 0.46 0.052% * 0.6036% (0.17 0.02 0.02) = 0.000% HA LEU 90 - QG2 VAL 40 17.66 +/- 0.74 0.012% * 0.4844% (0.13 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 40 16.29 +/- 0.39 0.019% * 0.2216% (0.06 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 40 22.74 +/- 1.26 0.003% * 0.7969% (0.22 0.02 0.02) = 0.000% HA THR 106 - QD1 LEU 17 24.79 +/- 1.55 0.002% * 0.6185% (0.17 0.02 0.02) = 0.000% HA CYS 121 - QG2 VAL 40 44.11 +/-10.26 0.000% * 0.8313% (0.23 0.02 0.02) = 0.000% HA CYS 121 - QD1 LEU 17 42.66 +/- 9.61 0.000% * 0.6452% (0.18 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 VAL 40 44.20 +/-10.25 0.000% * 0.6836% (0.19 0.02 0.02) = 0.000% HB3 CYS 121 - QD1 LEU 17 42.68 +/- 9.46 0.000% * 0.5306% (0.15 0.02 0.02) = 0.000% HA VAL 122 - QG2 VAL 40 45.37 +/-11.59 0.000% * 0.4091% (0.11 0.02 0.02) = 0.000% HA VAL 122 - QD1 LEU 17 44.02 +/-10.85 0.000% * 0.3176% (0.09 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 4313 (0.94, 4.28, 56.51 ppm): Eliminated by volume filter. No tentative assignment possible. 60 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 73 - HA ASN 76 6.24 +/- 1.27 15.326% * 3.4138% (0.40 0.02 0.02) = 40.062% QG2 VAL 105 - HA GLU- 107 5.11 +/- 0.68 30.629% * 1.1628% (0.14 0.02 0.02) = 27.273% QG2 VAL 80 - HA ARG+ 84 5.87 +/- 0.40 10.854% * 1.3312% (0.16 0.02 0.75) = 11.064% QD1 LEU 17 - HA ARG+ 84 7.74 +/- 0.56 2.332% * 3.2597% (0.38 0.02 0.36) = 5.822% QD1 LEU 17 - HA GLU- 10 5.44 +/- 0.83 21.828% * 0.2927% (0.03 0.02 6.68) = 4.892% QG1 VAL 105 - HA GLU- 107 7.21 +/- 0.56 3.340% * 1.2597% (0.15 0.02 0.02) = 3.222% QG2 ILE 29 - HA ARG+ 84 9.04 +/- 0.57 0.853% * 3.6916% (0.44 0.02 0.02) = 2.410% QG2 VAL 105 - HA LYS+ 108 6.76 +/- 0.90 6.324% * 0.2699% (0.03 0.02 0.02) = 1.307% QG2 ILE 29 - HA GLU- 10 7.41 +/- 0.70 2.886% * 0.3314% (0.04 0.02 0.02) = 0.732% HG12 ILE 68 - HA ASN 76 10.10 +/- 0.26 0.397% * 1.8611% (0.22 0.02 0.02) = 0.566% QG2 VAL 62 - HA ASN 76 11.47 +/- 0.48 0.189% * 3.5295% (0.42 0.02 0.02) = 0.511% QG2 VAL 99 - HA ARG+ 84 11.30 +/- 0.62 0.217% * 2.3670% (0.28 0.02 0.02) = 0.393% QG1 VAL 105 - HA LYS+ 108 8.67 +/- 1.17 1.681% * 0.2924% (0.03 0.02 0.02) = 0.376% HG3 LYS+ 110 - HA LYS+ 108 8.07 +/- 1.06 1.951% * 0.1511% (0.02 0.02 0.02) = 0.226% QG2 VAL 80 - HA ASN 76 11.26 +/- 0.39 0.218% * 1.2066% (0.14 0.02 0.02) = 0.202% HG3 LYS+ 110 - HA GLU- 107 11.33 +/- 1.05 0.232% * 0.6511% (0.08 0.02 0.02) = 0.116% QG2 VAL 73 - HA GLU- 107 20.92 +/- 3.41 0.095% * 1.4014% (0.17 0.02 0.02) = 0.102% QG2 VAL 99 - HA ASN 76 13.78 +/- 0.49 0.062% * 2.1455% (0.25 0.02 0.02) = 0.101% QG2 VAL 105 - HA ASN 119 28.05 +/- 6.80 0.041% * 3.2470% (0.38 0.02 0.02) = 0.101% QG2 VAL 73 - HA ARG+ 84 15.28 +/- 0.33 0.034% * 3.7662% (0.44 0.02 0.02) = 0.098% QG2 VAL 62 - HA ARG+ 84 16.04 +/- 0.57 0.026% * 3.8939% (0.46 0.02 0.02) = 0.077% QG1 VAL 105 - HA ASN 119 28.84 +/- 7.64 0.023% * 3.5175% (0.42 0.02 0.02) = 0.063% QG1 VAL 105 - HA ASN 76 18.41 +/- 1.91 0.016% * 3.0684% (0.36 0.02 0.02) = 0.038% QG2 ILE 29 - HA ASN 76 17.74 +/- 0.32 0.014% * 3.3462% (0.39 0.02 0.02) = 0.035% QG2 VAL 99 - HA GLU- 10 11.88 +/- 1.61 0.215% * 0.2125% (0.03 0.02 0.02) = 0.035% HG12 ILE 68 - HA ARG+ 84 16.60 +/- 0.42 0.021% * 2.0532% (0.24 0.02 0.02) = 0.033% QG2 VAL 105 - HA ASN 76 20.20 +/- 2.22 0.012% * 2.8325% (0.33 0.02 0.02) = 0.025% QD1 LEU 17 - HA ASN 76 18.45 +/- 0.27 0.011% * 2.9546% (0.35 0.02 0.02) = 0.025% QG2 VAL 62 - HA GLU- 107 17.76 +/- 2.15 0.018% * 1.4489% (0.17 0.02 0.02) = 0.019% QG2 VAL 73 - HA ASN 119 40.44 +/-10.79 0.005% * 3.9134% (0.46 0.02 0.02) = 0.014% HG12 ILE 68 - HA GLU- 107 24.05 +/- 3.32 0.016% * 0.7640% (0.09 0.02 0.02) = 0.010% QG2 VAL 99 - HA GLU- 107 19.99 +/- 1.85 0.009% * 0.8808% (0.10 0.02 0.02) = 0.006% QG1 VAL 105 - HA ARG+ 84 24.16 +/- 1.70 0.002% * 3.3852% (0.40 0.02 0.02) = 0.006% QG2 VAL 80 - HA GLU- 10 14.87 +/- 1.40 0.049% * 0.1195% (0.01 0.02 0.02) = 0.005% QG2 VAL 105 - HA ARG+ 84 25.75 +/- 1.74 0.002% * 3.1249% (0.37 0.02 0.02) = 0.004% QG2 VAL 73 - HA LYS+ 108 22.78 +/- 2.94 0.014% * 0.3253% (0.04 0.02 0.02) = 0.003% QG2 VAL 62 - HA LYS+ 108 19.02 +/- 2.42 0.012% * 0.3363% (0.04 0.02 0.02) = 0.003% QG2 VAL 62 - HA ASN 119 35.37 +/- 7.72 0.001% * 4.0460% (0.48 0.02 0.02) = 0.003% QG2 ILE 29 - HA GLU- 107 23.91 +/- 2.37 0.003% * 1.3737% (0.16 0.02 0.02) = 0.003% HG3 LYS+ 110 - HA ASN 119 25.94 +/- 2.37 0.002% * 1.8180% (0.21 0.02 0.02) = 0.003% QG2 VAL 62 - HA GLU- 10 19.90 +/- 0.80 0.007% * 0.3496% (0.04 0.02 0.02) = 0.002% QG2 VAL 99 - HA ASN 119 37.10 +/- 8.54 0.001% * 2.4595% (0.29 0.02 0.02) = 0.002% QG2 VAL 73 - HA GLU- 10 21.11 +/- 1.53 0.006% * 0.3381% (0.04 0.02 0.02) = 0.002% QD1 LEU 17 - HA GLU- 107 26.16 +/- 2.14 0.002% * 1.2130% (0.14 0.02 0.02) = 0.001% QG2 ILE 29 - HA ASN 119 38.05 +/- 7.91 0.000% * 3.8359% (0.45 0.02 0.02) = 0.001% QD1 LEU 17 - HA ASN 119 40.28 +/- 8.75 0.000% * 3.3871% (0.40 0.02 0.02) = 0.001% HG12 ILE 68 - HA ASN 119 47.02 +/-11.99 0.001% * 2.1334% (0.25 0.02 0.02) = 0.001% QG2 VAL 99 - HA LYS+ 108 21.08 +/- 1.93 0.006% * 0.2044% (0.02 0.02 0.02) = 0.001% QG2 ILE 29 - HA LYS+ 108 24.55 +/- 2.80 0.003% * 0.3188% (0.04 0.02 0.02) = 0.001% HG12 ILE 68 - HA GLU- 10 22.00 +/- 1.72 0.004% * 0.1843% (0.02 0.02 0.02) = 0.001% QG1 VAL 105 - HA GLU- 10 24.17 +/- 2.62 0.002% * 0.3039% (0.04 0.02 0.02) = 0.001% QG2 VAL 80 - HA GLU- 107 27.20 +/- 2.04 0.001% * 0.4953% (0.06 0.02 0.02) = 0.000% HG12 ILE 68 - HA LYS+ 108 26.05 +/- 2.95 0.004% * 0.1773% (0.02 0.02 0.02) = 0.000% QG2 VAL 105 - HA GLU- 10 25.36 +/- 2.89 0.002% * 0.2806% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA ASN 76 35.70 +/- 4.18 0.000% * 1.5859% (0.19 0.02 0.02) = 0.000% QD1 LEU 17 - HA LYS+ 108 26.88 +/- 2.50 0.001% * 0.2815% (0.03 0.02 0.02) = 0.000% QG2 VAL 80 - HA ASN 119 42.70 +/- 8.80 0.000% * 1.3832% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA ARG+ 84 40.40 +/- 4.28 0.000% * 1.7496% (0.21 0.02 0.02) = 0.000% QG2 VAL 80 - HA LYS+ 108 28.37 +/- 2.00 0.001% * 0.1150% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA GLU- 10 37.65 +/- 5.82 0.000% * 0.1571% (0.02 0.02 0.02) = 0.000% Peak unassigned. Peak 4314 (0.82, 4.28, 56.51 ppm): 54 chemical-shift based assignments, quality = 0.256, support = 0.41, residual support = 0.202: T QD2 LEU 17 - HA ARG+ 84 6.05 +/- 0.62 18.150% * 48.2190% (0.45 0.72 0.36) = 56.664% kept HG2 LYS+ 117 - HA ASN 119 5.52 +/- 0.34 26.841% * 24.2397% (0.27 0.61 0.65) = 42.124% T QG1 VAL 94 - HA ARG+ 84 6.69 +/- 0.62 8.674% * 1.3332% (0.45 0.02 0.02) = 0.749% QD2 LEU 67 - HA ARG+ 84 8.66 +/- 0.44 1.783% * 0.9343% (0.32 0.02 0.02) = 0.108% QG1 VAL 94 - HA GLU- 10 8.62 +/- 2.04 7.899% * 0.1197% (0.04 0.02 0.02) = 0.061% QD2 LEU 67 - HA ASN 76 9.37 +/- 0.27 1.080% * 0.8469% (0.29 0.02 0.02) = 0.059% QG2 VAL 13 - HA GLU- 10 6.76 +/- 1.75 19.286% * 0.0377% (0.01 0.02 0.02) = 0.047% QD2 LEU 17 - HA GLU- 10 7.14 +/- 0.59 5.575% * 0.1197% (0.04 0.02 6.68) = 0.043% T QD2 LEU 90 - HA ARG+ 84 11.21 +/- 1.27 0.485% * 1.2556% (0.43 0.02 0.02) = 0.039% QD1 ILE 29 - HA ARG+ 84 11.37 +/- 0.54 0.350% * 1.0891% (0.37 0.02 0.02) = 0.025% QD2 LEU 90 - HA GLU- 10 11.24 +/- 3.46 3.353% * 0.1127% (0.04 0.02 0.02) = 0.024% QD1 ILE 29 - HA GLU- 10 8.65 +/- 1.57 3.443% * 0.0978% (0.03 0.02 0.02) = 0.022% QG1 VAL 13 - HA GLU- 10 8.53 +/- 1.46 2.313% * 0.0978% (0.03 0.02 0.02) = 0.015% QG1 VAL 13 - HA ARG+ 84 15.24 +/- 2.43 0.082% * 1.0891% (0.37 0.02 0.02) = 0.006% QG2 VAL 13 - HA ARG+ 84 14.23 +/- 2.25 0.136% * 0.4198% (0.14 0.02 0.02) = 0.004% QD2 LEU 17 - HA ASN 76 16.96 +/- 0.30 0.030% * 1.2085% (0.41 0.02 0.02) = 0.002% QD1 ILE 100 - HA ASN 76 14.06 +/- 1.07 0.095% * 0.2440% (0.08 0.02 0.02) = 0.002% QD1 ILE 29 - HA ASN 76 17.76 +/- 0.35 0.022% * 0.9872% (0.33 0.02 0.02) = 0.001% T QG1 VAL 94 - HA ASN 76 19.46 +/- 0.53 0.013% * 1.2085% (0.41 0.02 0.02) = 0.001% QD1 ILE 100 - HA ARG+ 84 15.90 +/- 0.96 0.047% * 0.2692% (0.09 0.02 0.02) = 0.001% QD1 ILE 100 - HA GLU- 107 17.82 +/- 2.47 0.091% * 0.1002% (0.03 0.02 0.02) = 0.001% QD2 LEU 67 - HA GLU- 10 14.01 +/- 1.05 0.094% * 0.0839% (0.03 0.02 0.02) = 0.001% HG2 LYS+ 117 - HA GLU- 107 28.09 +/- 5.24 0.015% * 0.2865% (0.10 0.02 0.02) = 0.000% QD1 ILE 29 - HA GLU- 107 21.42 +/- 2.45 0.010% * 0.4053% (0.14 0.02 0.02) = 0.000% QD2 LEU 90 - HA ASN 76 25.52 +/- 1.23 0.003% * 1.1381% (0.39 0.02 0.02) = 0.000% QD2 LEU 67 - HA GLU- 107 21.92 +/- 1.76 0.009% * 0.3477% (0.12 0.02 0.02) = 0.000% QG1 VAL 13 - HA ASN 76 28.09 +/- 1.81 0.001% * 0.9872% (0.33 0.02 0.02) = 0.000% QD2 LEU 17 - HA GLU- 107 26.16 +/- 2.18 0.003% * 0.4961% (0.17 0.02 0.02) = 0.000% QD1 ILE 100 - HA GLU- 10 16.56 +/- 1.78 0.044% * 0.0242% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA ASN 76 47.86 +/-11.80 0.001% * 0.6980% (0.24 0.02 0.02) = 0.000% QD1 ILE 29 - HA ASN 119 36.09 +/- 7.68 0.001% * 1.1317% (0.38 0.02 0.02) = 0.000% QD2 LEU 67 - HA ASN 119 39.14 +/- 8.80 0.001% * 0.9708% (0.33 0.02 0.02) = 0.000% QD1 ILE 100 - HA LYS+ 108 19.18 +/- 2.46 0.034% * 0.0232% (0.01 0.02 0.02) = 0.000% QD1 ILE 29 - HA LYS+ 108 22.03 +/- 2.86 0.008% * 0.0941% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA LYS+ 108 25.76 +/- 4.25 0.011% * 0.0665% (0.02 0.02 0.02) = 0.000% QG2 VAL 13 - HA ASN 76 26.97 +/- 1.70 0.002% * 0.3805% (0.13 0.02 0.02) = 0.000% QG1 VAL 13 - HA ASN 119 45.44 +/-10.79 0.001% * 1.1317% (0.38 0.02 0.02) = 0.000% QD1 ILE 100 - HA ASN 119 36.52 +/- 9.42 0.002% * 0.2797% (0.09 0.02 0.02) = 0.000% QD2 LEU 17 - HA ASN 119 40.54 +/- 8.49 0.000% * 1.3853% (0.47 0.02 0.02) = 0.000% T QG1 VAL 94 - HA GLU- 107 31.51 +/- 2.19 0.001% * 0.4961% (0.17 0.02 0.02) = 0.000% QD2 LEU 67 - HA LYS+ 108 23.21 +/- 1.82 0.005% * 0.0807% (0.03 0.02 0.02) = 0.000% T QG1 VAL 94 - HA ASN 119 45.70 +/- 9.89 0.000% * 1.3853% (0.47 0.02 0.02) = 0.000% QD2 LEU 17 - HA LYS+ 108 26.95 +/- 2.44 0.002% * 0.1151% (0.04 0.02 0.02) = 0.000% QG2 VAL 13 - HA ASN 119 44.44 +/-10.17 0.000% * 0.4362% (0.15 0.02 0.02) = 0.000% QG1 VAL 13 - HA GLU- 107 34.61 +/- 2.01 0.000% * 0.4053% (0.14 0.02 0.02) = 0.000% QD2 LEU 90 - HA GLU- 107 37.78 +/- 2.30 0.000% * 0.4672% (0.16 0.02 0.02) = 0.000% QD2 LEU 90 - HA ASN 119 49.90 +/- 9.09 0.000% * 1.3046% (0.44 0.02 0.02) = 0.000% QG2 VAL 13 - HA GLU- 107 33.29 +/- 2.33 0.001% * 0.1562% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA ARG+ 84 50.47 +/- 9.76 0.000% * 0.7701% (0.26 0.02 0.02) = 0.000% QG1 VAL 94 - HA LYS+ 108 32.41 +/- 2.38 0.001% * 0.1151% (0.04 0.02 0.02) = 0.000% QG1 VAL 13 - HA LYS+ 108 34.99 +/- 3.36 0.000% * 0.0941% (0.03 0.02 0.02) = 0.000% QD2 LEU 90 - HA LYS+ 108 38.46 +/- 2.56 0.000% * 0.1084% (0.04 0.02 0.02) = 0.000% QG2 VAL 13 - HA LYS+ 108 33.69 +/- 3.54 0.001% * 0.0363% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA GLU- 10 46.36 +/- 9.47 0.000% * 0.0691% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 0.61 A, eliminated. Peak unassigned. 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) HA LYS+ 108 - HA LYS+ 108 (0.17) 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 = 0.0651, support = 3.15, residual support = 29.1: * O HN GLU- 75 - HA GLU- 75 2.18 +/- 0.01 81.571% * 47.7732% (0.07 3.16 29.13) = 99.719% kept HN CYS 121 - HA ASN 119 2.99 +/- 0.09 12.388% * 0.5273% (0.11 0.02 0.02) = 0.167% HN LYS+ 110 - HA LYS+ 108 5.94 +/- 1.14 0.811% * 3.0233% (0.65 0.02 0.02) = 0.063% HN ASN 15 - HA GLU- 12 3.79 +/- 0.42 3.730% * 0.4120% (0.09 0.02 5.32) = 0.039% HN GLU- 75 - HA ASN 76 5.13 +/- 0.05 0.481% * 0.3668% (0.08 0.02 0.02) = 0.005% HN ASN 15 - HA GLU- 10 6.65 +/- 1.26 0.254% * 0.4604% (0.10 0.02 0.02) = 0.003% HN MET 118 - HA ASN 119 4.94 +/- 0.16 0.620% * 0.1466% (0.03 0.02 0.02) = 0.002% HN VAL 122 - HA ASN 119 6.96 +/- 0.63 0.120% * 0.4911% (0.11 0.02 0.02) = 0.002% HN LYS+ 110 - HA GLU- 107 8.89 +/- 0.80 0.022% * 1.3031% (0.28 0.02 0.02) = 0.001% HN SER 88 - HA GLU- 10 16.28 +/- 3.67 0.002% * 0.5958% (0.13 0.02 0.02) = 0.000% HN GLU- 75 - HA GLU- 64 14.60 +/- 0.36 0.001% * 0.3294% (0.07 0.02 0.02) = 0.000% HN SER 88 - HA GLU- 12 17.57 +/- 2.47 0.001% * 0.5332% (0.12 0.02 0.02) = 0.000% HN GLU- 75 - HA GLU- 10 22.75 +/- 1.26 0.000% * 2.8417% (0.61 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 64 20.45 +/- 2.65 0.000% * 0.3536% (0.08 0.02 0.02) = 0.000% HN CYS 121 - HA LYS+ 108 32.02 +/- 5.00 0.000% * 3.0233% (0.65 0.02 0.02) = 0.000% HN MET 118 - HA LYS+ 108 26.52 +/- 4.25 0.000% * 0.8406% (0.18 0.02 0.02) = 0.000% HN GLU- 75 - HA GLU- 12 27.50 +/- 1.48 0.000% * 2.5429% (0.55 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 107 28.92 +/- 5.42 0.000% * 0.3623% (0.08 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 107 34.26 +/- 6.12 0.000% * 1.3031% (0.28 0.02 0.02) = 0.000% HN GLU- 75 - HA LYS+ 108 30.43 +/- 2.40 0.000% * 2.8157% (0.61 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 108 35.07 +/- 5.65 0.000% * 2.8157% (0.61 0.02 0.02) = 0.000% HN GLU- 75 - HA GLU- 107 28.50 +/- 2.77 0.000% * 1.2136% (0.26 0.02 0.02) = 0.000% HN LYS+ 110 - HA ASN 119 26.19 +/- 2.79 0.000% * 0.5273% (0.11 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 10 36.32 +/- 4.85 0.000% * 3.0512% (0.66 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 107 37.20 +/- 6.67 0.000% * 1.2136% (0.26 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 12 40.51 +/- 4.79 0.000% * 2.7303% (0.59 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 12 53.70 +/-12.98 0.000% * 2.7303% (0.59 0.02 0.02) = 0.000% HN MET 118 - HA ASN 76 48.40 +/-12.23 0.000% * 0.1095% (0.02 0.02 0.02) = 0.000% HN CYS 121 - HA ASN 76 52.73 +/-13.86 0.000% * 0.3938% (0.09 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 10 50.77 +/-11.68 0.000% * 3.0512% (0.66 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 10 53.26 +/-12.39 0.000% * 2.8417% (0.61 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 64 41.56 +/-10.17 0.000% * 0.3536% (0.08 0.02 0.02) = 0.000% HN SER 88 - HA GLU- 75 23.22 +/- 1.43 0.000% * 0.0634% (0.01 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 12 56.21 +/-13.58 0.000% * 2.5429% (0.55 0.02 0.02) = 0.000% HN LYS+ 110 - HA ASN 76 33.99 +/- 3.79 0.000% * 0.3938% (0.09 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 75 32.65 +/- 3.29 0.000% * 0.3244% (0.07 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 12 49.66 +/-11.59 0.000% * 0.7591% (0.16 0.02 0.02) = 0.000% HN GLU- 75 - HA ASN 119 50.05 +/-11.90 0.000% * 0.4911% (0.11 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 10 46.61 +/-10.19 0.000% * 0.8483% (0.18 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 64 44.20 +/-10.90 0.000% * 0.3294% (0.07 0.02 0.02) = 0.000% HN SER 88 - HA ASN 76 26.33 +/- 1.37 0.000% * 0.0769% (0.02 0.02 0.02) = 0.000% HN VAL 122 - HA ASN 76 55.13 +/-14.49 0.000% * 0.3668% (0.08 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 75 51.23 +/-12.66 0.000% * 0.3244% (0.07 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 64 36.94 +/- 8.44 0.000% * 0.0983% (0.02 0.02 0.02) = 0.000% HN ASN 15 - HA LYS+ 108 38.98 +/- 2.89 0.000% * 0.4562% (0.10 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 75 46.90 +/-10.88 0.000% * 0.0902% (0.02 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 75 27.08 +/- 0.68 0.000% * 0.0490% (0.01 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 75 53.64 +/-13.31 0.000% * 0.3022% (0.07 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 64 29.39 +/- 0.67 0.000% * 0.0534% (0.01 0.02 0.02) = 0.000% HN SER 88 - HA LYS+ 108 45.49 +/- 3.40 0.000% * 0.5904% (0.13 0.02 0.02) = 0.000% HN ASN 15 - HA ASN 76 30.49 +/- 0.79 0.000% * 0.0594% (0.01 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 107 38.43 +/- 2.12 0.000% * 0.1966% (0.04 0.02 0.02) = 0.000% HN SER 88 - HA GLU- 64 32.56 +/- 1.64 0.000% * 0.0691% (0.01 0.02 0.02) = 0.000% HN SER 88 - HA GLU- 107 44.42 +/- 2.99 0.000% * 0.2545% (0.05 0.02 0.02) = 0.000% HN ASN 15 - HA ASN 119 52.46 +/-11.85 0.000% * 0.0796% (0.02 0.02 0.02) = 0.000% HN SER 88 - HA ASN 119 60.15 +/-11.23 0.000% * 0.1030% (0.02 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.0702, support = 3.16, residual support = 29.1: O HN GLU- 75 - HB3 GLU- 75 3.21 +/- 0.04 99.505% * 53.9030% (0.07 3.16 29.13) = 99.990% kept HN LYS+ 110 - HB3 GLU- 107 9.62 +/- 1.07 0.189% * 2.1044% (0.43 0.02 0.02) = 0.007% HN SER 88 - HB2 HIS+ 14 15.22 +/- 3.50 0.021% * 2.5193% (0.52 0.02 0.02) = 0.001% HN SER 88 - HB3 GLU- 10 16.46 +/- 3.39 0.016% * 2.4525% (0.51 0.02 0.02) = 0.001% HN GLY 26 - HB3 GLU- 10 14.61 +/- 2.60 0.020% * 1.6258% (0.33 0.02 0.02) = 0.001% HN GLY 26 - HB3 GLU- 56 10.52 +/- 2.36 0.233% * 0.0589% (0.01 0.02 0.02) = 0.000% HN GLY 26 - HB2 HIS+ 14 18.28 +/- 1.90 0.004% * 1.6700% (0.34 0.02 0.02) = 0.000% HN CYS 121 - HB3 GLU- 107 34.44 +/- 6.89 0.001% * 2.1044% (0.43 0.02 0.02) = 0.000% HN GLY 26 - HB3 GLU- 107 23.52 +/- 3.03 0.001% * 1.7617% (0.36 0.02 0.02) = 0.000% HN GLU- 75 - HB3 GLU- 10 22.64 +/- 1.47 0.001% * 1.6258% (0.33 0.02 0.02) = 0.000% HN VAL 122 - HB3 GLU- 107 37.39 +/- 7.28 0.000% * 4.6009% (0.95 0.02 0.02) = 0.000% HN GLU- 75 - HB2 HIS+ 14 25.39 +/- 2.02 0.000% * 1.6700% (0.34 0.02 0.02) = 0.000% HN GLY 26 - HB3 GLU- 75 19.56 +/- 0.41 0.002% * 0.3409% (0.07 0.02 0.02) = 0.000% HN GLU- 75 - HB3 GLU- 107 27.89 +/- 3.19 0.000% * 1.7617% (0.36 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 GLU- 56 21.14 +/- 4.77 0.005% * 0.0703% (0.01 0.02 0.02) = 0.000% HN SER 88 - HB3 GLU- 75 24.25 +/- 1.49 0.001% * 0.5143% (0.11 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 GLU- 10 35.94 +/- 4.58 0.000% * 1.9421% (0.40 0.02 0.02) = 0.000% HN VAL 122 - HB3 GLU- 10 52.89 +/-12.38 0.000% * 4.2461% (0.87 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 GLU- 75 30.44 +/- 3.11 0.000% * 0.4073% (0.08 0.02 0.02) = 0.000% HN VAL 122 - HB2 HIS+ 14 57.58 +/-13.18 0.000% * 4.3617% (0.90 0.02 0.02) = 0.000% HN LYS+ 110 - HB2 HIS+ 14 41.12 +/- 3.98 0.000% * 1.9950% (0.41 0.02 0.02) = 0.000% HN CYS 121 - HB3 GLU- 10 50.37 +/-11.59 0.000% * 1.9421% (0.40 0.02 0.02) = 0.000% HN SER 88 - HB3 GLU- 107 43.86 +/- 3.48 0.000% * 2.6574% (0.55 0.02 0.02) = 0.000% HN CYS 121 - HB2 HIS+ 14 55.01 +/-12.55 0.000% * 1.9950% (0.41 0.02 0.02) = 0.000% HN VAL 122 - HB3 GLU- 75 51.89 +/-12.94 0.000% * 0.8904% (0.18 0.02 0.02) = 0.000% HN CYS 121 - HB3 GLU- 75 49.43 +/-12.27 0.000% * 0.4073% (0.08 0.02 0.02) = 0.000% HN GLU- 75 - HB3 GLU- 56 25.08 +/- 0.83 0.000% * 0.0589% (0.01 0.02 0.02) = 0.000% HN VAL 122 - HB3 GLU- 56 41.32 +/-10.02 0.000% * 0.1537% (0.03 0.02 0.02) = 0.000% HN CYS 121 - HB3 GLU- 56 38.50 +/- 9.41 0.000% * 0.0703% (0.01 0.02 0.02) = 0.000% HN SER 88 - HB3 GLU- 56 32.04 +/- 2.14 0.000% * 0.0888% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.16, residual support = 29.1: O HN GLU- 75 - HB3 GLU- 75 3.21 +/- 0.04 99.717% * 88.2385% (0.07 3.16 29.13) = 99.997% kept HN GLY 26 - HB2 PRO 52 8.90 +/- 0.90 0.278% * 0.8897% (0.11 0.02 0.02) = 0.003% HN GLU- 75 - HB2 PRO 52 20.55 +/- 0.68 0.001% * 0.8897% (0.11 0.02 0.02) = 0.000% HN SER 88 - HB2 PRO 52 22.65 +/- 1.77 0.001% * 1.3421% (0.17 0.02 0.02) = 0.000% HN GLY 26 - HB3 GLU- 75 19.56 +/- 0.41 0.002% * 0.5581% (0.07 0.02 0.02) = 0.000% HN SER 88 - HB3 GLU- 75 24.25 +/- 1.49 0.001% * 0.8419% (0.11 0.02 0.02) = 0.000% HN LYS+ 110 - HB2 PRO 52 28.09 +/- 4.17 0.000% * 1.0628% (0.13 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 GLU- 75 30.44 +/- 3.11 0.000% * 0.6667% (0.08 0.02 0.02) = 0.000% HN VAL 122 - HB2 PRO 52 47.03 +/-11.02 0.000% * 2.3236% (0.29 0.02 0.02) = 0.000% HN CYS 121 - HB2 PRO 52 44.32 +/-10.34 0.000% * 1.0628% (0.13 0.02 0.02) = 0.000% HN VAL 122 - HB3 GLU- 75 51.89 +/-12.94 0.000% * 1.4576% (0.18 0.02 0.02) = 0.000% HN CYS 121 - HB3 GLU- 75 49.43 +/-12.27 0.000% * 0.6667% (0.08 0.02 0.02) = 0.000% Reference assignment not found: HN GLU- 75 - HB2 GLU- 75 Distance limit 5.50 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 = 1.76, residual support = 3.58: O HN LYS+ 32 - HB3 PRO 31 4.22 +/- 0.02 99.977% * 97.1598% (0.10 1.76 3.58) = 100.000% kept HN ASN 57 - HB3 PRO 31 20.26 +/- 1.49 0.009% * 0.8646% (0.08 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 PRO 31 23.75 +/- 0.57 0.003% * 1.6072% (0.14 0.02 0.02) = 0.000% HN ILE 68 - HB3 PRO 31 19.50 +/- 0.25 0.010% * 0.3683% (0.03 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. 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 = 0.26, support = 0.014, residual support = 0.014: HA LEU 23 - HB3 ASP- 115 34.95 +/- 7.66 57.128% * 37.0621% (0.37 0.02 0.02) = 70.017% kept HB THR 39 - HB3 ASP- 115 43.09 +/- 7.52 19.967% * 22.9334% (0.23 0.02 0.02) = 15.143% HA GLU- 18 - HB3 ASP- 115 46.13 +/- 7.99 10.398% * 24.4600% (0.25 0.02 0.02) = 8.411% HA ASN 15 - HB3 ASP- 115 45.42 +/- 8.58 12.507% * 15.5445% (0.16 0.02 0.02) = 6.429% Distance limit 5.30 A violated in 20 structures by 29.65 A, eliminated. Peak unassigned. Peak 4328 (2.62, 1.03, 24.97 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 1.98, residual support = 33.9: * O T HE3 LYS+ 20 - HG3 LYS+ 20 3.47 +/- 0.18 99.892% * 97.5639% (0.98 1.98 33.93) = 99.999% kept HB2 PHE 34 - HG3 LYS+ 20 12.06 +/- 0.48 0.060% * 0.6089% (0.61 0.02 0.02) = 0.000% HB2 ASP- 25 - HG3 LYS+ 20 13.99 +/- 1.50 0.033% * 1.0040% (1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - HG3 LYS+ 20 16.20 +/- 0.50 0.010% * 0.1987% (0.20 0.02 0.02) = 0.000% HB3 ASP- 36 - HG3 LYS+ 20 18.58 +/- 0.66 0.004% * 0.1359% (0.14 0.02 0.02) = 0.000% HG2 MET 118 - HG3 LYS+ 20 48.01 +/-11.53 0.000% * 0.4887% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 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) Peak 4330 (8.78, 0.69, 14.34 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 3.86, residual support = 29.2: * HN PHE 34 - QD1 ILE 19 2.61 +/- 0.35 91.273% * 98.2749% (0.64 3.87 29.22) = 99.928% kept HN THR 95 - QD1 ILE 19 4.46 +/- 0.85 8.689% * 0.7434% (0.94 0.02 25.19) = 0.072% HN SER 69 - QD1 ILE 19 10.68 +/- 0.89 0.035% * 0.6293% (0.79 0.02 0.02) = 0.000% HN VAL 62 - QD1 ILE 19 15.29 +/- 0.66 0.003% * 0.3523% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.988, support = 4.85, residual support = 28.7: * HN LYS+ 20 - QD1 ILE 19 4.46 +/- 0.33 88.739% * 99.3496% (0.99 4.85 28.72) = 99.970% kept HN VAL 80 - QD1 ILE 19 6.57 +/- 0.52 9.031% * 0.2325% (0.56 0.02 2.25) = 0.024% HN THR 39 - QD1 ILE 19 8.40 +/- 0.40 2.143% * 0.2491% (0.60 0.02 0.02) = 0.006% HN VAL 73 - QD1 ILE 19 14.27 +/- 0.78 0.086% * 0.1688% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.909, support = 1.38, residual support = 4.03: QD PHE 21 - QD1 ILE 19 5.32 +/- 0.43 49.972% * 97.2106% (0.91 1.38 4.05) = 99.513% kept * HZ PHE 21 - QD1 ILE 19 5.32 +/- 0.72 49.200% * 0.4698% (0.31 0.02 4.05) = 0.474% HD22 ASN 15 - QD1 ILE 19 12.25 +/- 2.01 0.827% * 0.8008% (0.52 0.02 0.02) = 0.014% HD21 ASN 119 - QD1 ILE 19 43.07 +/- 8.39 0.000% * 1.5188% (0.99 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 7 structures by 0.07 A, kept. Peak 4333 (7.33, 0.69, 14.34 ppm): 6 chemical-shift based assignments, quality = 0.791, support = 5.0, residual support = 29.2: QD PHE 34 - QD1 ILE 19 2.37 +/- 0.54 74.203% * 97.8608% (0.79 5.01 29.22) = 99.855% kept * QE PHE 34 - QD1 ILE 19 3.46 +/- 0.83 9.976% * 0.4834% (0.98 0.02 29.22) = 0.066% HN ARG+ 84 - QD1 ILE 19 3.96 +/- 0.62 13.002% * 0.3350% (0.68 0.02 0.02) = 0.060% HZ PHE 34 - QD1 ILE 19 5.17 +/- 0.94 2.784% * 0.4834% (0.98 0.02 29.22) = 0.019% HN VAL 47 - QD1 ILE 19 9.01 +/- 0.66 0.033% * 0.3541% (0.72 0.02 0.02) = 0.000% HZ2 TRP 51 - QD1 ILE 19 13.79 +/- 0.55 0.003% * 0.4834% (0.98 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.32 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 = 0.964, support = 3.97, residual support = 25.2: HN THR 95 - QG2 ILE 19 4.28 +/- 0.33 76.258% * 99.2333% (0.96 3.97 25.19) = 99.942% kept * HN PHE 34 - QG2 ILE 19 5.30 +/- 0.29 21.900% * 0.1597% (0.31 0.02 29.22) = 0.046% HN SER 69 - QG2 ILE 19 8.11 +/- 0.37 1.767% * 0.5164% (1.00 0.02 0.02) = 0.012% HN VAL 62 - QG2 ILE 19 13.76 +/- 0.45 0.075% * 0.0906% (0.17 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 1.87, residual support = 2.86: * HN LYS+ 32 - HB3 GLU- 18 5.31 +/- 0.53 99.957% * 97.9845% (0.18 1.87 2.86) = 100.000% kept HN ASN 57 - HB3 GLU- 18 22.07 +/- 1.57 0.022% * 0.9977% (0.17 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 GLU- 18 22.26 +/- 0.52 0.021% * 1.0178% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.16 A, kept. Not enough quality. Peak unassigned. Peak 4336 (8.82, 2.02, 31.51 ppm): 9 chemical-shift based assignments, quality = 0.25, support = 2.84, residual support = 5.51: HN LYS+ 60 - HB3 GLU- 64 2.83 +/- 0.38 96.229% * 93.6774% (0.25 2.84 5.51) = 99.973% kept * HN LYS+ 32 - HB2 GLU- 18 5.82 +/- 1.02 3.737% * 0.6498% (0.25 0.02 2.86) = 0.027% HN ASN 57 - HB3 GLU- 64 11.89 +/- 0.80 0.022% * 0.6475% (0.25 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 GLU- 75 14.12 +/- 0.68 0.008% * 1.0289% (0.39 0.02 0.02) = 0.000% HN LYS+ 32 - HB3 GLU- 75 19.20 +/- 0.33 0.001% * 1.0567% (0.40 0.02 0.02) = 0.000% HN ASN 57 - HB3 GLU- 75 20.81 +/- 0.97 0.001% * 1.0085% (0.38 0.02 0.02) = 0.000% HN LYS+ 32 - HB3 GLU- 64 22.19 +/- 0.49 0.000% * 0.6784% (0.26 0.02 0.02) = 0.000% HN ASN 57 - HB2 GLU- 18 22.83 +/- 1.47 0.000% * 0.6202% (0.24 0.02 0.02) = 0.000% HN LYS+ 60 - HB2 GLU- 18 23.02 +/- 0.84 0.000% * 0.6327% (0.24 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4338 (4.86, 2.02, 27.60 ppm): 12 chemical-shift based assignments, quality = 0.935, support = 2.94, residual support = 11.9: HA ASP- 115 - HG2 PRO 116 4.47 +/- 0.07 97.541% * 98.0595% (0.93 2.94 11.88) = 99.997% kept HA ASP- 115 - HG2 PRO 112 10.17 +/- 1.58 1.467% * 0.0841% (0.12 0.02 0.02) = 0.001% HA ASP- 115 - HG3 PRO 112 11.25 +/- 1.42 0.569% * 0.1242% (0.17 0.02 0.02) = 0.001% HA ILE 19 - HG3 PRO 86 11.59 +/- 0.72 0.346% * 0.1378% (0.19 0.02 0.02) = 0.000% HA THR 96 - HG3 PRO 86 14.91 +/- 0.63 0.074% * 0.2056% (0.29 0.02 0.02) = 0.000% HA THR 96 - HG2 PRO 116 44.80 +/- 9.51 0.000% * 0.5113% (0.72 0.02 0.02) = 0.000% HA ILE 19 - HG2 PRO 116 45.37 +/- 8.88 0.000% * 0.3427% (0.48 0.02 0.02) = 0.000% HA THR 96 - HG3 PRO 112 37.90 +/- 5.99 0.001% * 0.0953% (0.13 0.02 0.02) = 0.000% HA THR 96 - HG2 PRO 112 38.23 +/- 5.96 0.000% * 0.0645% (0.09 0.02 0.02) = 0.000% HA ILE 19 - HG3 PRO 112 38.69 +/- 5.58 0.000% * 0.0639% (0.09 0.02 0.02) = 0.000% HA ASP- 115 - HG3 PRO 86 52.69 +/- 8.09 0.000% * 0.2678% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HG2 PRO 112 38.95 +/- 5.44 0.000% * 0.0433% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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) HB3 LYS+ 55 - HB3 LYS+ 55 (0.33) HB2 LYS+ 108 - HB2 LYS+ 108 (0.04) HB2 GLU- 75 - HB2 GLU- 75 (0.03) 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 = 19.7: * O T HD3 PRO 59 - HA1 GLY 58 2.17 +/- 0.26 99.933% * 92.7370% (0.47 3.00 19.70) = 100.000% kept HB3 LEU 23 - HA1 GLY 58 8.34 +/- 0.84 0.055% * 0.1912% (0.15 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA1 GLY 58 12.25 +/- 0.85 0.004% * 0.9472% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA1 GLY 58 14.36 +/- 1.12 0.002% * 0.7930% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 63 - HA1 GLY 58 13.28 +/- 0.47 0.003% * 0.3370% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA1 GLY 58 18.10 +/- 3.99 0.003% * 0.3370% (0.26 0.02 0.02) = 0.000% T HB3 GLU- 18 - HA1 GLY 58 20.71 +/- 0.99 0.000% * 1.0896% (0.84 0.02 0.02) = 0.000% HB2 LEU 17 - HA1 GLY 58 18.03 +/- 0.86 0.000% * 0.4489% (0.34 0.02 0.02) = 0.000% HG2 PRO 31 - HA1 GLY 58 19.85 +/- 0.86 0.000% * 0.7501% (0.58 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA1 GLY 58 22.45 +/- 1.35 0.000% * 1.0704% (0.82 0.02 0.02) = 0.000% HG2 ARG+ 84 - HA1 GLY 58 23.78 +/- 1.52 0.000% * 1.0823% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 117 - HA1 GLY 58 35.00 +/- 7.83 0.000% * 0.2161% (0.17 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 4343 (2.23, 1.86, 47.63 ppm): 15 chemical-shift based assignments, quality = 0.397, support = 2.76, residual support = 19.7: * O T HA1 GLY 58 - HD2 PRO 59 2.76 +/- 0.40 99.337% * 87.9821% (0.40 2.76 19.70) = 99.995% kept HB2 GLU- 50 - HD2 PRO 59 8.03 +/- 0.78 0.288% * 0.7832% (0.49 0.02 0.02) = 0.003% HG3 GLU- 54 - HD2 PRO 59 12.29 +/- 2.01 0.236% * 0.2695% (0.17 0.02 0.02) = 0.001% HB2 PRO 52 - HD2 PRO 59 10.50 +/- 0.42 0.053% * 1.1175% (0.70 0.02 0.02) = 0.001% HB3 GLU- 45 - HD2 PRO 59 11.10 +/- 0.89 0.034% * 1.1452% (0.71 0.02 0.02) = 0.000% HG3 GLN 102 - HD2 PRO 59 12.59 +/- 0.75 0.019% * 1.0112% (0.63 0.02 0.02) = 0.000% HG3 GLU- 109 - HD2 PRO 59 18.82 +/- 3.74 0.006% * 1.1175% (0.70 0.02 0.02) = 0.000% HG3 GLU- 107 - HD2 PRO 59 18.01 +/- 4.32 0.016% * 0.3366% (0.21 0.02 0.02) = 0.000% HG3 MET 97 - HD2 PRO 59 14.55 +/- 0.99 0.006% * 0.6369% (0.40 0.02 0.02) = 0.000% HG3 GLU- 10 - HD2 PRO 59 19.11 +/- 3.18 0.002% * 1.0501% (0.65 0.02 0.02) = 0.000% HG3 GLN 16 - HD2 PRO 59 19.31 +/- 1.49 0.001% * 1.0857% (0.68 0.02 0.02) = 0.000% HG2 PRO 112 - HD2 PRO 59 24.64 +/- 4.83 0.001% * 1.2084% (0.75 0.02 0.02) = 0.000% HG3 GLU- 18 - HD2 PRO 59 21.30 +/- 0.66 0.001% * 0.8791% (0.55 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 59 21.87 +/- 1.53 0.001% * 0.8791% (0.55 0.02 0.02) = 0.000% HG3 MET 126 - HD2 PRO 59 55.03 +/-12.19 0.000% * 0.4977% (0.31 0.02 0.02) = 0.000% Distance limit 5.24 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 = 0.665, support = 3.3, residual support = 9.57: * O HD2 PRO 59 - HD3 PRO 59 1.75 +/- 0.00 99.360% * 96.3666% (0.66 3.30 9.57) = 99.999% kept O HB2 PRO 59 - HD3 PRO 59 4.12 +/- 0.00 0.585% * 0.1156% (0.13 0.02 9.57) = 0.001% HD3 PRO 52 - HD3 PRO 59 6.59 +/- 0.60 0.042% * 0.3780% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 60 - HD3 PRO 59 8.31 +/- 0.44 0.009% * 0.4881% (0.56 0.02 6.94) = 0.000% HB2 LYS+ 66 - HD3 PRO 59 10.19 +/- 0.35 0.003% * 0.2844% (0.32 0.02 0.02) = 0.000% HB2 PRO 104 - HD3 PRO 59 13.46 +/- 1.61 0.001% * 0.5240% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 72 - HD3 PRO 59 20.23 +/- 0.32 0.000% * 0.5069% (0.58 0.02 0.02) = 0.000% HB VAL 94 - HD3 PRO 59 21.24 +/- 0.67 0.000% * 0.5830% (0.66 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD3 PRO 59 20.39 +/- 1.01 0.000% * 0.4014% (0.46 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 PRO 59 24.95 +/- 4.65 0.000% * 0.1117% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 120 - HD3 PRO 59 40.87 +/-10.34 0.000% * 0.2402% (0.27 0.02 0.02) = 0.000% Distance limit 4.31 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): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 108 - HD3 PRO 59 20.05 +/- 3.79 45.344% * 29.2268% (0.48 0.02 0.02) = 40.803% HB2 LYS+ 72 - HD3 PRO 59 20.86 +/- 0.31 30.548% * 33.6188% (0.56 0.02 0.02) = 31.619% HG3 LYS+ 72 - HD3 PRO 59 21.71 +/- 0.47 24.108% * 37.1545% (0.61 0.02 0.02) = 27.578% Peak unassigned. Peak 4353 (1.19, 1.75, 47.61 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 LEU 67 - HD3 PRO 59 11.12 +/- 0.72 41.352% * 21.3397% (0.27 0.02 0.02) = 46.944% HB2 LEU 43 - HD3 PRO 59 12.52 +/- 0.69 20.880% * 12.9432% (0.17 0.02 0.02) = 14.377% HB3 ARG+ 22 - HD3 PRO 59 12.72 +/- 0.50 18.513% * 14.4321% (0.18 0.02 0.02) = 14.214% HB2 LEU 74 - HD3 PRO 59 14.77 +/- 0.42 7.494% * 33.5790% (0.43 0.02 0.02) = 13.387% QG2 THR 106 - HD3 PRO 59 14.27 +/- 1.85 11.761% * 17.7060% (0.23 0.02 0.02) = 11.078% Peak unassigned. Peak 4354 (0.73, 1.75, 47.61 ppm): 9 chemical-shift based assignments, quality = 0.2, support = 0.757, residual support = 2.75: * QG2 ILE 101 - HD3 PRO 59 4.73 +/- 0.64 42.245% * 53.7962% (0.33 1.26 4.57) = 60.133% kept QG2 VAL 65 - HD3 PRO 59 4.71 +/- 0.37 39.986% * 37.1781% (0.66 0.44 0.38) = 39.335% QG2 ILE 48 - HD3 PRO 59 5.62 +/- 0.55 16.945% * 1.1151% (0.43 0.02 0.13) = 0.500% QD1 ILE 68 - HD3 PRO 59 11.18 +/- 0.75 0.236% * 1.7035% (0.66 0.02 0.02) = 0.011% HG3 LYS+ 44 - HD3 PRO 59 11.29 +/- 0.47 0.215% * 1.4810% (0.58 0.02 0.02) = 0.008% QG1 VAL 40 - HD3 PRO 59 12.05 +/- 0.69 0.141% * 1.6922% (0.66 0.02 0.02) = 0.006% HG3 LYS+ 66 - HD3 PRO 59 11.92 +/- 0.51 0.143% * 1.4810% (0.58 0.02 0.02) = 0.006% HG LEU 74 - HD3 PRO 59 15.55 +/- 0.54 0.031% * 1.1728% (0.46 0.02 0.02) = 0.001% QG2 THR 96 - HD3 PRO 59 13.98 +/- 0.36 0.057% * 0.3801% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 4355 (0.54, 1.75, 47.61 ppm): 1 chemical-shift based assignment, quality = 0.376, support = 1.1, residual support = 4.57: * QD1 ILE 101 - HD3 PRO 59 3.46 +/- 0.16 100.000% *100.0000% (0.38 1.10 4.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.676, support = 3.3, residual support = 9.57: * O T HD3 PRO 59 - HD2 PRO 59 1.75 +/- 0.00 99.919% * 96.3885% (0.68 3.30 9.57) = 100.000% kept HB ILE 48 - HD2 PRO 59 6.22 +/- 0.82 0.072% * 0.2011% (0.23 0.02 0.13) = 0.000% HB3 LEU 23 - HD2 PRO 59 9.13 +/- 0.84 0.007% * 0.2922% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 59 12.80 +/- 0.78 0.001% * 0.3429% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD2 PRO 59 12.74 +/- 1.08 0.001% * 0.2446% (0.28 0.02 0.02) = 0.000% HB2 LEU 17 - HD2 PRO 59 16.78 +/- 0.51 0.000% * 0.4980% (0.58 0.02 0.02) = 0.000% HB3 GLU- 18 - HD2 PRO 59 19.20 +/- 0.73 0.000% * 0.5218% (0.60 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 59 20.66 +/- 1.24 0.000% * 0.4732% (0.55 0.02 0.02) = 0.000% HG2 ARG+ 84 - HD2 PRO 59 21.90 +/- 1.45 0.000% * 0.4980% (0.58 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 PRO 59 18.85 +/- 0.45 0.000% * 0.2223% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD2 PRO 59 35.78 +/- 7.64 0.000% * 0.3172% (0.37 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 4358 (1.51, 1.86, 47.63 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 108 - HD2 PRO 59 20.12 +/- 4.23 50.586% * 29.2268% (0.55 0.02 0.02) = 45.966% HB2 LYS+ 72 - HD2 PRO 59 21.80 +/- 0.37 27.707% * 33.6188% (0.63 0.02 0.02) = 28.960% HG3 LYS+ 72 - HD2 PRO 59 22.71 +/- 0.52 21.707% * 37.1545% (0.70 0.02 0.02) = 25.075% Peak unassigned. Peak 4359 (1.20, 1.86, 47.63 ppm): 5 chemical-shift based assignments, quality = 0.304, support = 0.0117, residual support = 0.0117: HB2 LEU 67 - HD2 PRO 59 11.60 +/- 0.70 38.463% * 34.4835% (0.52 0.02 0.02) = 58.678% kept HG12 ILE 100 - HD2 PRO 59 12.12 +/- 0.63 29.757% * 12.5178% (0.19 0.02 0.02) = 16.479% HB3 ARG+ 22 - HD2 PRO 59 13.96 +/- 0.51 12.531% * 26.4119% (0.40 0.02 0.02) = 14.643% HB2 LEU 74 - HD2 PRO 59 15.23 +/- 0.49 7.343% * 18.8410% (0.28 0.02 0.02) = 6.120% QG2 THR 106 - HD2 PRO 59 14.57 +/- 1.84 11.906% * 7.7458% (0.12 0.02 0.02) = 4.080% Distance limit 5.50 A violated in 20 structures by 6.10 A, eliminated. Peak unassigned. Peak 4360 (0.74, 1.86, 47.63 ppm): 8 chemical-shift based assignments, quality = 0.405, support = 0.218, residual support = 0.119: QG2 ILE 48 - HD2 PRO 59 4.28 +/- 0.64 62.562% * 55.2195% (0.43 0.23 0.13) = 94.092% kept QG2 VAL 65 - HD2 PRO 59 5.11 +/- 0.33 22.105% * 7.6814% (0.70 0.02 0.38) = 4.625% * QG2 ILE 101 - HD2 PRO 59 5.76 +/- 0.53 14.780% * 2.9041% (0.26 0.02 4.57) = 1.169% HG3 LYS+ 44 - HD2 PRO 59 11.21 +/- 0.56 0.185% * 8.3027% (0.75 0.02 0.02) = 0.042% QD1 ILE 68 - HD2 PRO 59 12.21 +/- 0.78 0.140% * 7.2180% (0.65 0.02 0.02) = 0.028% HG3 LYS+ 66 - HD2 PRO 59 12.62 +/- 0.50 0.095% * 8.3027% (0.75 0.02 0.02) = 0.022% QG1 VAL 40 - HD2 PRO 59 12.20 +/- 0.66 0.112% * 6.9505% (0.63 0.02 0.02) = 0.021% HG LEU 74 - HD2 PRO 59 16.14 +/- 0.66 0.021% * 3.4209% (0.31 0.02 0.02) = 0.002% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 4361 (0.54, 1.86, 47.63 ppm): 1 chemical-shift based assignment, quality = 0.427, support = 0.75, residual support = 4.57: * QD1 ILE 101 - HD2 PRO 59 4.50 +/- 0.13 100.000% *100.0000% (0.43 0.75 4.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4362 (4.25, 1.78, 32.81 ppm): 42 chemical-shift based assignments, quality = 0.109, support = 0.3, residual support = 0.367: HA ASN 119 - HB2 LYS+ 117 3.61 +/- 0.07 91.341% * 9.0074% (0.19 0.53 0.65) = 56.584% kept HA GLU- 64 - HB3 LYS+ 63 5.51 +/- 0.29 7.886% * 80.0189% (0.29 3.19 22.63) = 43.396% HA PRO 59 - HB3 LYS+ 63 9.16 +/- 0.53 0.368% * 0.5438% (0.31 0.02 0.02) = 0.014% HA VAL 122 - HB2 LYS+ 117 10.47 +/- 1.14 0.212% * 0.0758% (0.04 0.02 0.02) = 0.001% HA GLU- 75 - HB3 LYS+ 63 13.92 +/- 0.80 0.030% * 0.5237% (0.30 0.02 0.02) = 0.001% HA ALA 42 - HB3 LYS+ 63 12.55 +/- 0.59 0.054% * 0.2578% (0.15 0.02 0.02) = 0.001% HA ASN 76 - HB3 LYS+ 63 15.38 +/- 1.04 0.017% * 0.6270% (0.36 0.02 0.02) = 0.001% HA GLU- 107 - HB3 LYS+ 63 16.92 +/- 2.44 0.013% * 0.6256% (0.36 0.02 0.02) = 0.001% HA SER 49 - HB3 LYS+ 63 14.32 +/- 0.48 0.024% * 0.2139% (0.12 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 LYS+ 63 18.75 +/- 2.84 0.008% * 0.3803% (0.22 0.02 0.02) = 0.000% HB3 SER 49 - HB3 LYS+ 63 15.52 +/- 0.70 0.015% * 0.1870% (0.11 0.02 0.02) = 0.000% HA GLU- 56 - HB3 LYS+ 63 18.67 +/- 0.66 0.005% * 0.4056% (0.23 0.02 0.02) = 0.000% HA GLU- 107 - HB2 LYS+ 117 29.17 +/- 5.72 0.005% * 0.3399% (0.19 0.02 0.02) = 0.000% HA GLU- 109 - HB3 LYS+ 63 20.02 +/- 3.03 0.006% * 0.1241% (0.07 0.02 0.02) = 0.000% HA PRO 52 - HB3 LYS+ 63 20.85 +/- 0.51 0.002% * 0.2578% (0.15 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 LYS+ 117 26.80 +/- 4.66 0.003% * 0.2066% (0.12 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 63 23.04 +/- 1.03 0.001% * 0.3803% (0.22 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LYS+ 63 24.45 +/- 0.76 0.001% * 0.2578% (0.15 0.02 0.02) = 0.000% HA ASN 119 - HB3 LYS+ 63 40.31 +/- 9.62 0.000% * 0.6256% (0.36 0.02 0.02) = 0.000% HA GLU- 54 - HB2 LYS+ 117 37.30 +/- 9.66 0.001% * 0.2066% (0.12 0.02 0.02) = 0.000% HA GLU- 10 - HB3 LYS+ 63 28.08 +/- 1.50 0.000% * 0.3803% (0.22 0.02 0.02) = 0.000% HA ALA 11 - HB3 LYS+ 63 30.97 +/- 1.56 0.000% * 0.6214% (0.35 0.02 0.02) = 0.000% HA ASN 76 - HB2 LYS+ 117 48.83 +/-12.33 0.000% * 0.3406% (0.19 0.02 0.02) = 0.000% HA GLU- 56 - HB2 LYS+ 117 34.15 +/- 7.96 0.001% * 0.2203% (0.13 0.02 0.02) = 0.000% HA VAL 94 - HB3 LYS+ 63 27.33 +/- 0.59 0.000% * 0.2353% (0.13 0.02 0.02) = 0.000% HA GLU- 64 - HB2 LYS+ 117 37.22 +/- 8.90 0.000% * 0.2727% (0.16 0.02 0.02) = 0.000% HA GLU- 109 - HB2 LYS+ 117 24.61 +/- 3.49 0.002% * 0.0674% (0.04 0.02 0.02) = 0.000% HA SER 85 - HB3 LYS+ 63 28.56 +/- 0.73 0.000% * 0.2578% (0.15 0.02 0.02) = 0.000% HA PRO 59 - HB2 LYS+ 117 35.05 +/- 7.47 0.000% * 0.2955% (0.17 0.02 0.02) = 0.000% HA GLU- 75 - HB2 LYS+ 117 47.29 +/-11.11 0.000% * 0.2845% (0.16 0.02 0.02) = 0.000% HA VAL 122 - HB3 LYS+ 63 44.83 +/-11.80 0.000% * 0.1396% (0.08 0.02 0.02) = 0.000% HA PRO 52 - HB2 LYS+ 117 38.94 +/- 8.75 0.000% * 0.1400% (0.08 0.02 0.02) = 0.000% HA SER 49 - HB2 LYS+ 117 36.56 +/- 7.18 0.000% * 0.1162% (0.07 0.02 0.02) = 0.000% HA ALA 11 - HB2 LYS+ 117 48.25 +/-10.41 0.000% * 0.3376% (0.19 0.02 0.02) = 0.000% HB3 SER 49 - HB2 LYS+ 117 38.06 +/- 7.44 0.000% * 0.1016% (0.06 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 63 34.49 +/- 1.03 0.000% * 0.1098% (0.06 0.02 0.02) = 0.000% HA ALA 42 - HB2 LYS+ 117 43.38 +/- 8.90 0.000% * 0.1400% (0.08 0.02 0.02) = 0.000% HA GLU- 10 - HB2 LYS+ 117 47.06 +/-10.15 0.000% * 0.2066% (0.12 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 LYS+ 117 51.33 +/-10.39 0.000% * 0.1400% (0.08 0.02 0.02) = 0.000% HA VAL 94 - HB2 LYS+ 117 52.30 +/-10.90 0.000% * 0.1278% (0.07 0.02 0.02) = 0.000% HA SER 85 - HB2 LYS+ 117 54.88 +/-10.66 0.000% * 0.1400% (0.08 0.02 0.02) = 0.000% HA LEU 90 - HB2 LYS+ 117 56.84 +/-10.63 0.000% * 0.0597% (0.03 0.02 0.02) = 0.000% Reference assignment not found: HA PRO 59 - HB2 PRO 59 Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. 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 : 1536 with multiple volume contributions : 0 eliminated by violation filter : 236 Peaks: selected : 2189 without assignment : 571 with assignment : 1618 with unique assignment : 1618 with multiple assignment : 0 with reference assignment : 1579 with identical reference assignment : 1331 with compatible reference assignment : 0 with incompatible reference assignment : 152 with additional reference assignment : 96 with additional assignment : 135 Atoms with eliminated volume contribution > 2.5: HN GLU- 10 2.8 HB3 HIS+ 14 2.9 HA ASN 15 3.9 HA LEU 17 2.7 QD2 LEU 17 2.8 HA GLU- 18 6.1 HB2 GLU- 18 3.0 HB3 GLU- 18 4.1 HB2 PHE 21 3.2 HA LEU 23 3.1 QD1 LEU 23 3.4 QD2 LEU 23 4.9 QD1 ILE 29 5.1 QB ALA 33 4.3 HA LYS+ 44 2.5 HA VAL 47 2.8 QG2 VAL 47 3.0 QG2 ILE 48 4.5 HD22 ASN 57 3.0 HG3 LYS+ 60 3.0 HD3 LYS+ 60 2.6 HB3 LYS+ 63 5.4 QD2 LEU 67 3.4 HB3 ASN 76 2.9 HB3 SER 85 2.6 QG2 VAL 87 4.6 QG1 VAL 99 4.5 QD1 ILE 100 5.5 HD2 PRO 112 2.9 HG3 LYS+ 113 5.5 HD2 PRO 116 3.0 HB2 ASN 119 2.8 QG2 VAL 125 5.0 Peak 1 (4.09, 9.49, 134.56 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 2.31, residual support = 15.2: * O HA ALA 70 - HN ALA 70 2.22 +/- 0.01 99.997% * 95.4097% (0.57 2.31 15.19) = 100.000% kept HA THR 24 - HN ALA 70 14.31 +/- 0.42 0.001% * 1.3464% (0.92 0.02 0.02) = 0.000% HA LYS+ 63 - HN ALA 70 18.93 +/- 0.54 0.000% * 0.8847% (0.61 0.02 0.02) = 0.000% HB THR 38 - HN ALA 70 17.40 +/- 0.72 0.000% * 0.2250% (0.15 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 70 22.58 +/- 0.48 0.000% * 0.9566% (0.66 0.02 0.02) = 0.000% HA THR 46 - HN ALA 70 19.33 +/- 0.29 0.000% * 0.3637% (0.25 0.02 0.02) = 0.000% HB2 SER 49 - HN ALA 70 22.24 +/- 0.50 0.000% * 0.4502% (0.31 0.02 0.02) = 0.000% HA VAL 125 - HN ALA 70 62.67 +/-18.44 0.000% * 0.3637% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2 (9.49, 9.49, 134.56 ppm): 1 diagonal assignment: * HN ALA 70 - HN ALA 70 (0.98) kept Peak 5 (4.94, 9.50, 134.56 ppm): 4 chemical-shift based assignments, quality = 0.171, support = 0.0157, residual support = 0.0157: HA MET 97 - HN ALA 70 4.43 +/- 0.23 93.596% * 7.3226% (0.22 0.02 0.02) = 78.375% kept HA HIS+ 98 - HN ALA 70 7.00 +/- 0.35 6.315% * 29.4975% (0.88 0.02 0.02) = 21.302% HA ILE 101 - HN ALA 70 15.44 +/- 0.45 0.053% * 32.8178% (0.98 0.02 0.02) = 0.201% HA ALA 33 - HN ALA 70 16.59 +/- 0.48 0.035% * 30.3621% (0.90 0.02 0.02) = 0.122% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 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 = 3.28, residual support = 15.8: * O HA VAL 99 - HN ILE 100 2.19 +/- 0.01 99.995% * 94.7426% (0.37 3.28 15.83) = 100.000% kept HA THR 61 - HN ILE 100 12.14 +/- 0.41 0.003% * 0.3838% (0.25 0.02 0.02) = 0.000% HA TYR 83 - HN ILE 100 16.54 +/- 0.53 0.001% * 1.1764% (0.76 0.02 0.02) = 0.000% HA GLN 16 - HN ILE 100 17.79 +/- 0.59 0.000% * 0.8099% (0.52 0.02 0.02) = 0.000% HA THR 39 - HN ILE 100 15.38 +/- 0.32 0.001% * 0.2375% (0.15 0.02 0.02) = 0.000% HA PRO 35 - HN ILE 100 20.95 +/- 0.40 0.000% * 0.8099% (0.52 0.02 0.02) = 0.000% HA ASN 89 - HN ILE 100 25.27 +/- 2.14 0.000% * 1.4561% (0.94 0.02 0.02) = 0.000% HA LYS+ 120 - HN ILE 100 45.32 +/-11.76 0.000% * 0.3838% (0.25 0.02 0.02) = 0.000% Distance limit 4.90 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 = 0.994, support = 2.43, residual support = 8.26: QD1 LEU 67 - HN ILE 100 4.09 +/- 0.15 77.114% * 95.2230% (1.00 2.44 8.27) = 99.852% kept QG1 VAL 47 - HN ILE 100 5.84 +/- 0.41 9.552% * 0.7748% (0.99 0.02 0.02) = 0.101% HG12 ILE 68 - HN ILE 100 5.62 +/- 0.38 12.670% * 0.2413% (0.31 0.02 0.02) = 0.042% QG2 VAL 40 - HN ILE 100 9.85 +/- 0.33 0.406% * 0.7544% (0.96 0.02 0.02) = 0.004% QG1 VAL 80 - HN ILE 100 11.46 +/- 0.91 0.180% * 0.5370% (0.68 0.02 0.02) = 0.001% QG2 VAL 80 - HN ILE 100 13.21 +/- 0.55 0.071% * 0.3805% (0.48 0.02 0.02) = 0.000% QG2 VAL 87 - HN ILE 100 21.27 +/- 0.49 0.004% * 0.7544% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 100 27.06 +/- 3.49 0.002% * 0.2934% (0.37 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 100 46.05 +/-13.06 0.002% * 0.2666% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 100 40.35 +/- 9.66 0.000% * 0.7748% (0.99 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.64, 9.25, 131.84 ppm): 12 chemical-shift based assignments, quality = 0.248, support = 4.89, residual support = 82.5: * O HB ILE 100 - HN ILE 100 2.80 +/- 0.23 83.019% * 91.3893% (0.25 4.89 82.56) = 99.880% kept HB3 LYS+ 66 - HN ILE 100 3.88 +/- 0.40 13.760% * 0.4164% (0.28 0.02 3.24) = 0.075% HB ILE 68 - HN ILE 100 5.75 +/- 0.47 1.414% * 0.9688% (0.64 0.02 0.02) = 0.018% HG12 ILE 101 - HN ILE 100 6.06 +/- 0.18 0.868% * 1.0287% (0.68 0.02 23.34) = 0.012% HG2 ARG+ 22 - HN ILE 100 7.02 +/- 0.64 0.457% * 1.4166% (0.94 0.02 0.02) = 0.009% HG LEU 23 - HN ILE 100 7.52 +/- 1.13 0.383% * 1.1444% (0.76 0.02 0.24) = 0.006% HB3 MET 97 - HN ILE 100 9.04 +/- 0.22 0.078% * 0.2623% (0.17 0.02 0.02) = 0.000% HG LEU 43 - HN ILE 100 11.68 +/- 0.71 0.018% * 0.9688% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ILE 100 16.63 +/- 0.87 0.002% * 0.5620% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN ILE 100 19.46 +/- 1.01 0.001% * 0.6714% (0.45 0.02 0.02) = 0.000% HB VAL 122 - HN ILE 100 48.96 +/-12.85 0.000% * 0.9688% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 100 27.45 +/- 3.46 0.000% * 0.2027% (0.13 0.02 0.02) = 0.000% Distance limit 5.28 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 = 0.723, support = 3.28, residual support = 15.8: * QG1 VAL 99 - HN ILE 100 3.05 +/- 0.28 99.979% * 99.5268% (0.72 3.28 15.83) = 100.000% kept HG3 LYS+ 20 - HN ILE 100 13.10 +/- 0.73 0.021% * 0.4732% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.919, support = 1.62, residual support = 3.24: * T HN LYS+ 66 - HN ILE 100 3.18 +/- 0.30 99.988% * 98.7077% (0.92 1.62 3.24) = 100.000% kept HN GLU- 54 - HN ILE 100 14.64 +/- 0.61 0.012% * 1.2923% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 12 (4.46, 9.25, 131.84 ppm): 8 chemical-shift based assignments, quality = 0.863, support = 5.62, residual support = 82.6: * O HA ILE 100 - HN ILE 100 2.93 +/- 0.00 99.471% * 98.3790% (0.86 5.62 82.56) = 99.999% kept HA GLN 102 - HN ILE 100 7.75 +/- 0.17 0.293% * 0.3499% (0.86 0.02 0.02) = 0.001% HB THR 24 - HN ILE 100 8.73 +/- 1.14 0.227% * 0.0622% (0.15 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 100 13.94 +/- 0.48 0.009% * 0.3724% (0.92 0.02 0.02) = 0.000% HA LYS+ 32 - HN ILE 100 19.85 +/- 0.32 0.001% * 0.1964% (0.48 0.02 0.02) = 0.000% HA MET 126 - HN ILE 100 58.02 +/-15.54 0.000% * 0.2771% (0.68 0.02 0.02) = 0.000% HA MET 118 - HN ILE 100 41.30 +/- 9.24 0.000% * 0.3083% (0.76 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 100 27.85 +/- 3.73 0.000% * 0.0546% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.197, support = 4.52, residual support = 82.5: * QD1 ILE 100 - HN ILE 100 3.58 +/- 0.59 94.490% * 98.6298% (0.20 4.52 82.56) = 99.977% kept HG3 LYS+ 66 - HN ILE 100 6.21 +/- 0.35 4.573% * 0.3861% (0.17 0.02 3.24) = 0.019% HG3 LYS+ 44 - HN ILE 100 8.60 +/- 0.85 0.755% * 0.3861% (0.17 0.02 0.02) = 0.003% QG2 ILE 48 - HN ILE 100 10.62 +/- 0.36 0.182% * 0.5980% (0.27 0.02 0.02) = 0.001% Distance limit 5.50 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 = 7.06, residual support = 54.9: * O HA ARG+ 22 - HN LEU 23 2.25 +/- 0.01 100.000% *100.0000% (0.68 7.06 54.94) = 100.000% kept Distance limit 4.68 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 = 0.82, support = 5.94, residual support = 149.0: * HG LEU 23 - HN LEU 23 3.25 +/- 0.75 77.052% * 68.2859% (0.92 6.68 167.78) = 88.827% kept HG2 ARG+ 22 - HN LEU 23 4.25 +/- 0.48 21.776% * 30.3862% (0.39 6.98 54.94) = 11.171% HB3 PRO 52 - HN LEU 23 7.43 +/- 0.56 0.958% * 0.0949% (0.43 0.02 9.03) = 0.002% HB ILE 68 - HN LEU 23 10.59 +/- 0.30 0.102% * 0.2113% (0.95 0.02 0.02) = 0.000% HG12 ILE 101 - HN LEU 23 11.21 +/- 0.33 0.067% * 0.2099% (0.95 0.02 0.02) = 0.000% HG LEU 43 - HN LEU 23 13.88 +/- 0.94 0.020% * 0.2113% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LEU 23 13.52 +/- 0.83 0.023% * 0.0654% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LEU 23 20.54 +/- 0.75 0.002% * 0.1955% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LEU 23 29.31 +/- 4.43 0.000% * 0.1284% (0.58 0.02 0.02) = 0.000% HB VAL 122 - HN LEU 23 49.41 +/-13.09 0.000% * 0.2113% (0.95 0.02 0.02) = 0.000% Distance limit 5.33 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 = 0.941, support = 7.19, residual support = 167.8: * O HB2 LEU 23 - HN LEU 23 3.57 +/- 0.17 98.077% * 98.1630% (0.94 7.19 167.78) = 99.997% kept HB ILE 29 - HN LEU 23 8.29 +/- 0.37 0.657% * 0.2585% (0.89 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN LEU 23 8.91 +/- 1.59 0.866% * 0.0541% (0.19 0.02 0.02) = 0.000% HB2 GLU- 10 - HN LEU 23 12.47 +/- 2.28 0.105% * 0.1768% (0.61 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LEU 23 11.01 +/- 0.59 0.126% * 0.1225% (0.42 0.02 0.02) = 0.000% HB3 GLN 16 - HN LEU 23 11.22 +/- 0.81 0.116% * 0.0422% (0.15 0.02 0.02) = 0.000% HB3 GLN 102 - HN LEU 23 15.52 +/- 0.32 0.015% * 0.1984% (0.68 0.02 0.02) = 0.000% HG3 PRO 31 - HN LEU 23 15.48 +/- 0.42 0.015% * 0.0479% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 23 21.11 +/- 0.87 0.002% * 0.2450% (0.84 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LEU 23 17.95 +/- 0.37 0.006% * 0.0932% (0.32 0.02 0.02) = 0.000% HG2 GLU- 18 - HN LEU 23 16.38 +/- 0.34 0.011% * 0.0422% (0.15 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 23 50.87 +/-14.80 0.002% * 0.0843% (0.29 0.02 0.02) = 0.000% HB2 PRO 112 - HN LEU 23 32.16 +/- 5.88 0.000% * 0.2083% (0.72 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 23 31.42 +/- 5.51 0.000% * 0.0870% (0.30 0.02 0.02) = 0.000% HB2 PRO 116 - HN LEU 23 38.73 +/- 8.86 0.000% * 0.1768% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 18 (0.27, 9.28, 130.07 ppm): 2 chemical-shift based assignments, quality = 0.321, support = 6.92, residual support = 167.8: * QD2 LEU 23 - HN LEU 23 4.03 +/- 0.18 99.998% * 99.7651% (0.32 6.92 167.78) = 100.000% kept QG1 VAL 122 - HN LEU 23 41.06 +/-11.26 0.002% * 0.2349% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.922, support = 6.11, residual support = 54.9: HD3 ARG+ 22 - HN LEU 23 2.96 +/- 0.76 98.379% * 99.0028% (0.92 6.11 54.94) = 99.995% kept HD2 PRO 52 - HN LEU 23 6.72 +/- 0.28 1.587% * 0.3047% (0.87 0.02 9.03) = 0.005% HD3 ARG+ 53 - HN LEU 23 13.09 +/- 0.65 0.033% * 0.3443% (0.98 0.02 0.02) = 0.000% HE3 LYS+ 63 - HN LEU 23 22.02 +/- 0.77 0.001% * 0.3482% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.947, support = 6.47, residual support = 54.9: * HG3 ARG+ 22 - HN LEU 23 5.10 +/- 0.21 85.522% * 97.4479% (0.95 6.48 54.94) = 99.961% kept HG3 LYS+ 55 - HN LEU 23 9.16 +/- 2.04 9.109% * 0.3010% (0.95 0.02 0.02) = 0.033% HG13 ILE 100 - HN LEU 23 9.40 +/- 0.55 2.429% * 0.0844% (0.27 0.02 0.24) = 0.002% HG LEU 67 - HN LEU 23 10.41 +/- 0.54 1.242% * 0.0937% (0.30 0.02 0.02) = 0.001% HG2 PRO 59 - HN LEU 23 10.57 +/- 0.74 1.174% * 0.0676% (0.21 0.02 0.02) = 0.001% QG2 THR 38 - HN LEU 23 14.62 +/- 0.30 0.156% * 0.3010% (0.95 0.02 0.02) = 0.001% HD3 LYS+ 44 - HN LEU 23 15.14 +/- 1.04 0.148% * 0.2723% (0.86 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 23 18.37 +/- 0.46 0.041% * 0.2931% (0.92 0.02 0.02) = 0.000% QB ALA 93 - HN LEU 23 16.36 +/- 0.27 0.081% * 0.0844% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LEU 23 17.37 +/- 0.69 0.058% * 0.0676% (0.21 0.02 0.02) = 0.000% QB ALA 37 - HN LEU 23 20.21 +/- 0.26 0.022% * 0.1478% (0.47 0.02 0.02) = 0.000% HG LEU 90 - HN LEU 23 22.48 +/- 1.68 0.013% * 0.2432% (0.77 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LEU 23 32.46 +/- 6.41 0.003% * 0.3030% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN LEU 23 32.66 +/- 5.42 0.002% * 0.2931% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 21 (1.74, 9.28, 130.07 ppm): 7 chemical-shift based assignments, quality = 0.938, support = 7.06, residual support = 167.8: * O HB3 LEU 23 - HN LEU 23 2.54 +/- 0.31 99.904% * 98.9258% (0.94 7.06 167.78) = 100.000% kept HD3 PRO 59 - HN LEU 23 9.69 +/- 0.49 0.068% * 0.1928% (0.65 0.02 0.02) = 0.000% HB2 LEU 17 - HN LEU 23 12.88 +/- 0.33 0.008% * 0.2345% (0.79 0.02 0.02) = 0.000% HB ILE 48 - HN LEU 23 14.65 +/- 0.56 0.005% * 0.2751% (0.92 0.02 0.02) = 0.000% HB2 GLN 16 - HN LEU 23 11.72 +/- 0.88 0.012% * 0.0556% (0.19 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LEU 23 15.12 +/- 0.33 0.003% * 0.0380% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LEU 23 41.27 +/-10.22 0.000% * 0.2782% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 22 (9.07, 9.08, 129.85 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (0.92) kept Peak 23 (4.18, 9.08, 129.85 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 2.8, residual support = 10.6: * O HA VAL 65 - HN LYS+ 66 2.19 +/- 0.01 99.969% * 97.7169% (1.00 2.80 10.57) = 100.000% kept HA VAL 73 - HN LYS+ 66 8.67 +/- 0.26 0.027% * 0.6906% (0.99 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 66 13.14 +/- 0.63 0.002% * 0.3392% (0.49 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 66 14.84 +/- 0.53 0.001% * 0.6183% (0.89 0.02 0.02) = 0.000% HB THR 106 - HN LYS+ 66 17.18 +/- 1.78 0.001% * 0.3392% (0.49 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 66 20.31 +/- 0.37 0.000% * 0.1737% (0.25 0.02 0.02) = 0.000% HA VAL 87 - HN LYS+ 66 28.86 +/- 0.66 0.000% * 0.1220% (0.17 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.799, support = 2.68, residual support = 10.6: QG2 VAL 65 - HN LYS+ 66 2.88 +/- 0.23 76.867% * 94.6056% (0.80 2.68 10.57) = 99.855% kept * HG3 LYS+ 66 - HN LYS+ 66 4.25 +/- 0.23 8.366% * 0.4640% (0.53 0.02 26.54) = 0.053% QG1 VAL 65 - HN LYS+ 66 4.16 +/- 0.18 9.092% * 0.3009% (0.34 0.02 10.57) = 0.038% QD1 ILE 68 - HN LYS+ 66 5.36 +/- 0.62 2.910% * 0.7651% (0.87 0.02 0.02) = 0.031% QG2 ILE 101 - HN LYS+ 66 5.40 +/- 0.25 1.978% * 0.6283% (0.71 0.02 8.56) = 0.017% QG1 VAL 40 - HN LYS+ 66 7.59 +/- 0.56 0.248% * 0.7910% (0.90 0.02 0.02) = 0.003% HG3 LYS+ 44 - HN LYS+ 66 7.25 +/- 0.63 0.383% * 0.4640% (0.53 0.02 0.02) = 0.002% QG2 ILE 48 - HN LYS+ 66 9.17 +/- 0.34 0.080% * 0.6658% (0.75 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 66 9.70 +/- 0.54 0.059% * 0.8512% (0.96 0.02 0.02) = 0.001% QG2 THR 96 - HN LYS+ 66 11.81 +/- 0.32 0.017% * 0.4640% (0.53 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.82 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 = 0.525, support = 3.45, residual support = 26.5: * O HB3 LYS+ 66 - HN LYS+ 66 3.15 +/- 0.19 75.776% * 94.5097% (0.53 3.46 26.54) = 99.841% kept HB ILE 100 - HN LYS+ 66 4.40 +/- 0.47 12.921% * 0.5057% (0.49 0.02 3.24) = 0.091% HG12 ILE 101 - HN LYS+ 66 4.43 +/- 0.23 10.662% * 0.4271% (0.41 0.02 8.56) = 0.063% HB ILE 68 - HN LYS+ 66 7.89 +/- 0.23 0.324% * 0.3899% (0.37 0.02 0.02) = 0.002% HG2 ARG+ 22 - HN LYS+ 66 10.06 +/- 0.58 0.082% * 1.0297% (0.99 0.02 0.02) = 0.001% HG LEU 23 - HN LYS+ 66 9.42 +/- 1.32 0.152% * 0.5057% (0.49 0.02 0.02) = 0.001% HB3 MET 97 - HN LYS+ 66 10.89 +/- 0.44 0.047% * 0.3899% (0.37 0.02 0.02) = 0.000% HG LEU 43 - HN LYS+ 66 11.78 +/- 0.55 0.031% * 0.3899% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN LYS+ 66 20.37 +/- 0.99 0.001% * 0.7544% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 66 17.09 +/- 0.76 0.003% * 0.1819% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN LYS+ 66 19.61 +/- 0.55 0.001% * 0.2056% (0.20 0.02 0.02) = 0.000% HB3 MET 126 - HN LYS+ 66 58.06 +/-15.51 0.000% * 0.3206% (0.31 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 66 47.92 +/-12.43 0.000% * 0.3899% (0.37 0.02 0.02) = 0.000% Distance limit 5.22 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 = 0.999, support = 2.7, residual support = 26.5: * O HB2 LYS+ 66 - HN LYS+ 66 2.43 +/- 0.13 99.621% * 96.0876% (1.00 2.70 26.54) = 99.998% kept HB2 PRO 59 - HN LYS+ 66 6.54 +/- 0.30 0.299% * 0.5938% (0.83 0.02 0.02) = 0.002% HD2 PRO 59 - HN LYS+ 66 8.91 +/- 0.32 0.046% * 0.3460% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN LYS+ 66 10.61 +/- 1.42 0.024% * 0.5938% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 66 13.29 +/- 0.18 0.004% * 0.5693% (0.80 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 66 13.28 +/- 0.80 0.004% * 0.5433% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 66 15.49 +/- 0.91 0.002% * 0.1583% (0.22 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 66 19.81 +/- 0.39 0.000% * 0.3740% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 66 21.52 +/- 2.17 0.000% * 0.2425% (0.34 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 66 22.81 +/- 2.54 0.000% * 0.1097% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 66 28.33 +/- 4.93 0.000% * 0.1148% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 66 38.42 +/- 9.10 0.000% * 0.2668% (0.37 0.02 0.02) = 0.000% Distance limit 5.32 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 = 3.09, residual support = 26.5: * O HA LYS+ 66 - HN LYS+ 66 2.93 +/- 0.02 99.887% * 96.7598% (0.94 3.09 26.54) = 100.000% kept HB THR 24 - HN LYS+ 66 10.60 +/- 1.16 0.062% * 0.5527% (0.83 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 66 11.32 +/- 0.38 0.031% * 0.1840% (0.28 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 66 12.83 +/- 0.96 0.016% * 0.1159% (0.17 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 66 16.70 +/- 0.38 0.003% * 0.1309% (0.20 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 66 26.49 +/- 3.47 0.000% * 0.5740% (0.87 0.02 0.02) = 0.000% HA HIS+ 14 - HN LYS+ 66 25.44 +/- 1.35 0.000% * 0.5057% (0.76 0.02 0.02) = 0.000% HA PRO 86 - HN LYS+ 66 24.73 +/- 0.61 0.000% * 0.4013% (0.61 0.02 0.02) = 0.000% HA PRO 112 - HN LYS+ 66 28.54 +/- 4.38 0.000% * 0.2967% (0.45 0.02 0.02) = 0.000% HA PRO 116 - HN LYS+ 66 36.53 +/- 8.07 0.000% * 0.3481% (0.53 0.02 0.02) = 0.000% HA MET 118 - HN LYS+ 66 40.35 +/- 8.89 0.000% * 0.1309% (0.20 0.02 0.02) = 0.000% Distance limit 5.49 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 = 3.74, residual support = 8.56: QD1 ILE 101 - HN LYS+ 66 2.86 +/- 0.17 100.000% *100.0000% (0.45 3.74 8.56) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 29 (9.24, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 1.62, residual support = 3.24: * T HN ILE 100 - HN LYS+ 66 3.18 +/- 0.30 100.000% *100.0000% (0.92 1.62 3.24) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 30 (4.17, 8.45, 129.16 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.92, residual support = 19.1: * O HA VAL 73 - HN LEU 74 2.24 +/- 0.02 99.987% * 97.7194% (0.76 4.92 19.05) = 100.000% kept HA VAL 65 - HN LEU 74 10.09 +/- 0.28 0.012% * 0.3567% (0.69 0.02 0.02) = 0.000% HB3 SER 49 - HN LEU 74 19.12 +/- 0.56 0.000% * 0.4970% (0.96 0.02 0.02) = 0.000% HA VAL 105 - HN LEU 74 20.18 +/- 1.66 0.000% * 0.4912% (0.95 0.02 0.02) = 0.000% HB THR 106 - HN LEU 74 23.96 +/- 2.87 0.000% * 0.4912% (0.95 0.02 0.02) = 0.000% HA VAL 87 - HN LEU 74 24.06 +/- 0.38 0.000% * 0.3150% (0.61 0.02 0.02) = 0.000% HB2 SER 88 - HN LEU 74 25.89 +/- 1.25 0.000% * 0.1295% (0.25 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.311, support = 0.651, residual support = 1.14: HG12 ILE 68 - HN LEU 74 3.96 +/- 0.15 68.320% * 21.6539% (0.61 1.27 2.22) = 51.352% kept QG2 VAL 40 - HN LEU 74 4.94 +/- 0.16 18.629% * 74.9075% (0.73 3.66 50.58) = 48.438% QD1 LEU 67 - HN LEU 74 5.45 +/- 0.47 11.417% * 0.4883% (0.87 0.02 19.69) = 0.194% QG1 VAL 80 - HN LEU 74 8.50 +/- 1.20 0.977% * 0.2113% (0.38 0.02 0.02) = 0.007% QG1 VAL 47 - HN LEU 74 9.85 +/- 0.43 0.302% * 0.4508% (0.80 0.02 0.02) = 0.005% QG2 VAL 80 - HN LEU 74 9.99 +/- 0.55 0.278% * 0.4508% (0.80 0.02 0.02) = 0.004% QD1 LEU 17 - HN LEU 74 13.65 +/- 0.29 0.041% * 0.1738% (0.31 0.02 0.02) = 0.000% QG1 VAL 105 - HN LEU 74 15.91 +/- 1.24 0.018% * 0.1565% (0.28 0.02 0.02) = 0.000% QG2 VAL 87 - HN LEU 74 18.80 +/- 0.48 0.006% * 0.4088% (0.73 0.02 0.02) = 0.000% QG2 VAL 105 - HN LEU 74 17.69 +/- 1.57 0.011% * 0.1920% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LEU 74 32.73 +/- 4.02 0.000% * 0.3867% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LEU 74 45.65 +/-11.03 0.000% * 0.5197% (0.92 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 32 (0.71, 8.45, 129.16 ppm): 12 chemical-shift based assignments, quality = 0.725, support = 5.58, residual support = 176.5: * HG LEU 74 - HN LEU 74 3.15 +/- 0.78 61.592% * 96.9867% (0.73 5.59 176.65) = 99.895% kept QG1 VAL 40 - HN LEU 74 3.92 +/- 0.51 21.189% * 0.1476% (0.31 0.02 50.58) = 0.052% QG2 ILE 68 - HN LEU 74 4.20 +/- 0.25 12.588% * 0.1966% (0.41 0.02 2.22) = 0.041% QD1 ILE 68 - HN LEU 74 5.13 +/- 0.41 3.995% * 0.1329% (0.28 0.02 2.22) = 0.009% QG1 VAL 65 - HN LEU 74 9.15 +/- 0.88 0.160% * 0.4414% (0.92 0.02 0.02) = 0.001% QG2 THR 96 - HN LEU 74 10.02 +/- 0.39 0.076% * 0.4771% (1.00 0.02 0.02) = 0.001% QG2 VAL 65 - HN LEU 74 7.96 +/- 0.33 0.304% * 0.1064% (0.22 0.02 0.02) = 0.001% QG2 ILE 101 - HN LEU 74 12.23 +/- 0.30 0.020% * 0.4690% (0.98 0.02 0.02) = 0.000% QD1 ILE 19 - HN LEU 74 11.38 +/- 0.74 0.037% * 0.2327% (0.49 0.02 0.02) = 0.000% QG2 ILE 48 - HN LEU 74 14.11 +/- 0.31 0.009% * 0.4336% (0.91 0.02 0.02) = 0.000% QG2 VAL 94 - HN LEU 74 13.07 +/- 0.55 0.016% * 0.1966% (0.41 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 74 13.45 +/- 1.02 0.015% * 0.1794% (0.38 0.02 0.02) = 0.000% Distance limit 4.71 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 = 5.75, residual support = 176.6: * QD2 LEU 74 - HN LEU 74 2.78 +/- 0.86 99.324% * 99.9240% (0.80 5.75 176.65) = 99.999% kept QD2 LEU 43 - HN LEU 74 7.99 +/- 1.07 0.676% * 0.0760% (0.18 0.02 0.02) = 0.001% Distance limit 5.09 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 = 0.334, support = 0.0104, residual support = 0.0104: HA MET 97 - HN LEU 74 7.27 +/- 0.43 31.613% * 21.9912% (0.64 0.02 0.02) = 52.150% kept HA SER 69 - HN LEU 74 6.54 +/- 0.22 58.709% * 5.9535% (0.17 0.02 54.38) = 26.219% HA HIS+ 98 - HN LEU 74 9.27 +/- 0.30 7.219% * 32.1574% (0.94 0.02 0.02) = 17.414% HA ILE 101 - HN LEU 74 11.31 +/- 0.36 2.281% * 23.3511% (0.68 0.02 0.02) = 3.996% HA ALA 33 - HN LEU 74 17.21 +/- 0.32 0.178% * 16.5469% (0.48 0.02 0.02) = 0.221% Reference assignment not found: HA ILE 68 - HN LEU 74 Distance limit 5.50 A violated in 20 structures by 1.77 A, eliminated. Peak unassigned. 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 = 3.6, residual support = 30.4: * O HA ILE 101 - HN GLN 102 2.19 +/- 0.01 100.000% * 99.0295% (0.17 3.60 30.40) = 100.000% kept HA ALA 33 - HN GLN 102 22.84 +/- 0.39 0.000% * 0.9705% (0.31 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.988, support = 4.37, residual support = 30.4: * QG2 ILE 101 - HN GLN 102 3.26 +/- 0.13 91.443% * 97.2343% (0.99 4.37 30.40) = 99.978% kept QG1 VAL 65 - HN GLN 102 5.78 +/- 0.37 3.288% * 0.4328% (0.96 0.02 0.92) = 0.016% QG2 VAL 65 - HN GLN 102 5.65 +/- 0.37 3.638% * 0.0785% (0.17 0.02 0.92) = 0.003% QD1 ILE 68 - HN GLN 102 6.89 +/- 0.59 1.253% * 0.0999% (0.22 0.02 0.02) = 0.001% QG2 ILE 48 - HN GLN 102 10.03 +/- 0.32 0.109% * 0.4134% (0.92 0.02 0.02) = 0.001% QG2 ILE 68 - HN GLN 102 9.70 +/- 0.48 0.141% * 0.2183% (0.48 0.02 0.02) = 0.000% QG1 VAL 40 - HN GLN 102 10.62 +/- 0.59 0.082% * 0.1118% (0.25 0.02 0.02) = 0.000% HG LEU 74 - HN GLN 102 13.30 +/- 0.93 0.023% * 0.2901% (0.64 0.02 0.02) = 0.000% QG2 THR 96 - HN GLN 102 14.32 +/- 0.14 0.013% * 0.4475% (0.99 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLN 102 16.87 +/- 0.52 0.005% * 0.2539% (0.56 0.02 0.02) = 0.000% QG2 VAL 94 - HN GLN 102 18.20 +/- 0.52 0.003% * 0.2183% (0.48 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 102 19.62 +/- 0.73 0.002% * 0.2011% (0.45 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 41 (1.90, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.919, support = 3.88, residual support = 32.6: * O HB3 GLN 102 - HN GLN 102 3.34 +/- 0.35 99.655% * 96.3647% (0.92 3.88 32.59) = 99.999% kept HD3 LYS+ 63 - HN GLN 102 9.97 +/- 0.99 0.202% * 0.4116% (0.76 0.02 0.02) = 0.001% HB2 LEU 23 - HN GLN 102 10.85 +/- 0.55 0.105% * 0.2622% (0.48 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 102 13.75 +/- 0.56 0.024% * 0.0831% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLN 102 20.37 +/- 0.67 0.002% * 0.5374% (0.99 0.02 0.02) = 0.000% HB ILE 29 - HN GLN 102 16.89 +/- 0.26 0.007% * 0.1662% (0.31 0.02 0.02) = 0.000% HB3 GLN 16 - HN GLN 102 22.57 +/- 0.79 0.001% * 0.4116% (0.76 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLN 102 27.15 +/- 4.80 0.001% * 0.5268% (0.97 0.02 0.02) = 0.000% HG2 GLU- 18 - HN GLN 102 24.48 +/- 0.34 0.001% * 0.4116% (0.76 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLN 102 26.18 +/- 4.76 0.001% * 0.1490% (0.28 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLN 102 48.15 +/-13.39 0.000% * 0.5095% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLN 102 42.63 +/-11.79 0.000% * 0.1662% (0.31 0.02 0.02) = 0.000% Distance limit 4.78 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 = 4.35, residual support = 32.6: * O HA GLN 102 - HN GLN 102 2.91 +/- 0.01 98.090% * 97.7609% (0.80 4.35 32.59) = 99.991% kept HA ILE 100 - HN GLN 102 5.66 +/- 0.13 1.829% * 0.4492% (0.80 0.02 0.02) = 0.009% HB THR 24 - HN GLN 102 10.15 +/- 1.19 0.078% * 0.1110% (0.20 0.02 0.02) = 0.000% HA GLU- 50 - HN GLN 102 16.35 +/- 0.54 0.003% * 0.5413% (0.96 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLN 102 24.24 +/- 0.32 0.000% * 0.2306% (0.41 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLN 102 24.23 +/- 3.40 0.000% * 0.0982% (0.17 0.02 0.02) = 0.000% HA MET 118 - HN GLN 102 38.60 +/- 8.59 0.000% * 0.4685% (0.83 0.02 0.02) = 0.000% HA MET 126 - HN GLN 102 55.59 +/-14.45 0.000% * 0.3402% (0.60 0.02 0.02) = 0.000% Distance limit 5.12 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 = 4.2, residual support = 30.4: * QD1 ILE 101 - HN GLN 102 4.10 +/- 0.07 100.000% *100.0000% (0.20 4.20 30.40) = 100.000% kept Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.14, 8.91, 128.65 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 PRO 104 - HN GLN 102 8.54 +/- 1.03 52.702% * 3.8063% (0.25 0.02 0.02) = 31.408% HB VAL 105 - HN GLN 102 10.64 +/- 0.93 17.396% * 8.6423% (0.56 0.02 0.02) = 23.539% HB VAL 47 - HN GLN 102 10.83 +/- 0.85 13.298% * 10.4856% (0.68 0.02 0.02) = 21.832% HB3 GLU- 75 - HN GLN 102 12.23 +/- 0.53 6.129% * 11.3905% (0.74 0.02 0.02) = 10.930% HG2 GLU- 45 - HN GLN 102 13.29 +/- 0.91 3.861% * 11.6659% (0.76 0.02 0.02) = 7.052% HB2 GLU- 56 - HN GLN 102 15.53 +/- 1.66 1.950% * 5.2070% (0.34 0.02 0.02) = 1.589% HB3 LEU 43 - HN GLN 102 13.40 +/- 0.58 3.576% * 2.3553% (0.15 0.02 0.02) = 1.319% HB2 ASP- 28 - HN GLN 102 18.96 +/- 0.28 0.453% * 14.9627% (0.98 0.02 0.02) = 1.060% HB3 LYS+ 78 - HN GLN 102 18.63 +/- 0.90 0.520% * 12.7504% (0.83 0.02 0.02) = 1.037% HG2 PRO 112 - HN GLN 102 26.18 +/- 4.76 0.101% * 14.0225% (0.91 0.02 0.02) = 0.221% HB VAL 87 - HN GLN 102 33.05 +/- 0.69 0.016% * 4.7115% (0.31 0.02 0.02) = 0.012% Peak unassigned. Peak 45 (4.18, 8.91, 128.65 ppm): 7 chemical-shift based assignments, quality = 0.986, support = 0.923, residual support = 0.922: * HA VAL 65 - HN GLN 102 4.05 +/- 0.42 99.000% * 93.5193% (0.99 0.92 0.92) = 99.987% kept HA VAL 105 - HN GLN 102 9.85 +/- 0.59 0.618% * 0.9108% (0.44 0.02 0.02) = 0.006% HA VAL 73 - HN GLN 102 11.35 +/- 0.55 0.226% * 1.9913% (0.97 0.02 0.02) = 0.005% HB THR 106 - HN GLN 102 13.89 +/- 1.63 0.131% * 0.9108% (0.44 0.02 0.02) = 0.001% HB3 SER 49 - HN GLN 102 16.84 +/- 0.47 0.022% * 1.7895% (0.87 0.02 0.02) = 0.000% HA ASP- 82 - HN GLN 102 24.17 +/- 0.54 0.002% * 0.5648% (0.27 0.02 0.02) = 0.000% HA VAL 87 - HN GLN 102 32.81 +/- 0.59 0.000% * 0.3135% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 6.02, residual support = 23.3: * O HA ILE 100 - HN ILE 101 2.21 +/- 0.03 98.494% * 98.4855% (0.87 6.02 23.34) = 99.997% kept HA GLN 102 - HN ILE 101 4.91 +/- 0.10 0.831% * 0.3269% (0.87 0.02 30.40) = 0.003% HB THR 24 - HN ILE 101 6.10 +/- 1.18 0.674% * 0.0582% (0.15 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 101 14.84 +/- 0.57 0.001% * 0.3479% (0.92 0.02 0.02) = 0.000% HA LYS+ 32 - HN ILE 101 22.42 +/- 0.32 0.000% * 0.1835% (0.49 0.02 0.02) = 0.000% HA MET 126 - HN ILE 101 55.87 +/-14.56 0.000% * 0.2589% (0.69 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 101 24.89 +/- 3.59 0.000% * 0.0510% (0.14 0.02 0.02) = 0.000% HA MET 118 - HN ILE 101 38.71 +/- 8.67 0.000% * 0.2880% (0.76 0.02 0.02) = 0.000% Distance limit 4.24 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 = 7.25, residual support = 152.4: * O HB ILE 101 - HN ILE 101 2.23 +/- 0.06 99.993% * 98.0753% (0.80 7.25 152.44) = 100.000% kept HB VAL 62 - HN ILE 101 12.65 +/- 0.59 0.003% * 0.3029% (0.90 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ILE 101 13.87 +/- 0.34 0.002% * 0.2836% (0.84 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ILE 101 15.54 +/- 0.45 0.001% * 0.2453% (0.73 0.02 0.02) = 0.000% HG2 GLN 16 - HN ILE 101 20.46 +/- 1.42 0.000% * 0.1514% (0.45 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 101 26.82 +/- 4.82 0.000% * 0.2445% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN ILE 101 23.13 +/- 3.07 0.000% * 0.0842% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ILE 101 24.88 +/- 3.62 0.000% * 0.0842% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ILE 101 23.87 +/- 3.10 0.000% * 0.0668% (0.20 0.02 0.02) = 0.000% HG3 PRO 86 - HN ILE 101 27.62 +/- 0.62 0.000% * 0.2049% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN ILE 101 41.96 +/-11.68 0.000% * 0.2049% (0.61 0.02 0.02) = 0.000% HB VAL 125 - HN ILE 101 53.20 +/-15.11 0.000% * 0.0521% (0.15 0.02 0.02) = 0.000% Distance limit 4.94 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 = 5.01, residual support = 23.3: * QG2 ILE 100 - HN ILE 101 2.79 +/- 0.42 99.955% * 98.4852% (0.76 5.01 23.34) = 100.000% kept QD1 ILE 29 - HN ILE 101 10.73 +/- 0.31 0.043% * 0.1589% (0.31 0.02 0.02) = 0.000% QG2 VAL 13 - HN ILE 101 21.87 +/- 1.36 0.001% * 0.4122% (0.80 0.02 0.02) = 0.000% QD1 LEU 90 - HN ILE 101 26.29 +/- 1.42 0.000% * 0.4122% (0.80 0.02 0.02) = 0.000% QG1 VAL 13 - HN ILE 101 23.12 +/- 1.45 0.000% * 0.1589% (0.31 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 101 44.19 +/-12.36 0.000% * 0.1019% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 101 37.26 +/- 8.86 0.000% * 0.2708% (0.53 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 53 (1.61, 8.74, 127.82 ppm): 10 chemical-shift based assignments, quality = 0.646, support = 5.87, residual support = 152.4: * HG12 ILE 101 - HN ILE 101 4.38 +/- 0.04 94.161% * 96.7051% (0.65 5.87 152.44) = 99.980% kept HG LEU 23 - HN ILE 101 7.90 +/- 1.30 4.515% * 0.2883% (0.57 0.02 0.02) = 0.014% HB ILE 68 - HN ILE 101 9.27 +/- 0.50 1.126% * 0.3498% (0.69 0.02 0.02) = 0.004% HB3 PRO 52 - HN ILE 101 13.83 +/- 0.68 0.100% * 0.4568% (0.90 0.02 0.02) = 0.001% HG LEU 43 - HN ILE 101 15.27 +/- 0.76 0.056% * 0.3498% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN ILE 101 18.12 +/- 0.62 0.019% * 0.3892% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ILE 101 20.84 +/- 0.85 0.009% * 0.4702% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 101 24.37 +/- 3.28 0.005% * 0.4992% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN ILE 101 20.58 +/- 0.33 0.009% * 0.1416% (0.28 0.02 0.02) = 0.000% HB VAL 122 - HN ILE 101 46.49 +/-12.33 0.001% * 0.3498% (0.69 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 54 (1.26, 8.74, 127.82 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.99, residual support = 152.4: * HG13 ILE 101 - HN ILE 101 4.42 +/- 0.10 99.883% * 98.1218% (0.28 5.99 152.44) = 99.999% kept HB3 LEU 74 - HN ILE 101 14.19 +/- 0.62 0.097% * 0.6202% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN ILE 101 19.06 +/- 0.38 0.016% * 0.8559% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN ILE 101 23.52 +/- 0.83 0.005% * 0.4021% (0.34 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.71, 8.74, 127.82 ppm): 14 chemical-shift based assignments, quality = 0.877, support = 6.2, residual support = 152.4: * QG2 ILE 101 - HN ILE 101 3.34 +/- 0.11 89.805% * 97.7845% (0.88 6.20 152.44) = 99.979% kept QG2 VAL 65 - HN ILE 101 5.41 +/- 0.46 5.831% * 0.1748% (0.49 0.02 17.01) = 0.012% QD1 ILE 68 - HN ILE 101 6.53 +/- 0.53 1.908% * 0.2033% (0.57 0.02 0.02) = 0.004% QG1 VAL 65 - HN ILE 101 6.69 +/- 0.58 1.556% * 0.2323% (0.65 0.02 17.01) = 0.004% HG3 LYS+ 66 - HN ILE 101 8.35 +/- 0.42 0.384% * 0.0895% (0.25 0.02 8.56) = 0.000% QG2 ILE 48 - HN ILE 101 10.48 +/- 0.26 0.096% * 0.3006% (0.84 0.02 0.02) = 0.000% QG1 VAL 40 - HN ILE 101 11.26 +/- 0.70 0.065% * 0.2178% (0.61 0.02 0.02) = 0.000% QG2 ILE 68 - HN ILE 101 9.23 +/- 0.46 0.215% * 0.0629% (0.17 0.02 0.02) = 0.000% QG2 THR 96 - HN ILE 101 11.99 +/- 0.19 0.042% * 0.2999% (0.83 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 101 13.18 +/- 0.77 0.025% * 0.3465% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 44 - HN ILE 101 11.70 +/- 0.72 0.052% * 0.0895% (0.25 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 101 15.63 +/- 0.55 0.009% * 0.0799% (0.22 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 101 16.00 +/- 0.45 0.008% * 0.0629% (0.17 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 101 18.04 +/- 0.53 0.004% * 0.0554% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.95, residual support = 152.4: * QD1 ILE 101 - HN ILE 101 2.87 +/- 0.15 100.000% *100.0000% (0.49 5.95 152.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 57 (4.47, 8.35, 127.86 ppm): 8 chemical-shift based assignments, quality = 0.956, support = 2.44, residual support = 10.7: * O HA GLN 102 - HN ALA 103 2.34 +/- 0.06 99.964% * 96.5168% (0.96 2.44 10.68) = 100.000% kept HA ILE 100 - HN ALA 103 8.83 +/- 0.13 0.035% * 0.7921% (0.96 0.02 0.02) = 0.000% HA GLU- 50 - HN ALA 103 19.99 +/- 0.64 0.000% * 0.6176% (0.75 0.02 0.02) = 0.000% HA SER 77 - HN ALA 103 22.77 +/- 0.92 0.000% * 0.1799% (0.22 0.02 0.02) = 0.000% HA LYS+ 32 - HN ALA 103 28.49 +/- 0.36 0.000% * 0.5551% (0.67 0.02 0.02) = 0.000% HA MET 118 - HN ALA 103 37.43 +/- 8.55 0.000% * 0.4575% (0.55 0.02 0.02) = 0.000% HA MET 126 - HN ALA 103 54.54 +/-14.24 0.000% * 0.7010% (0.85 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 103 46.69 +/-12.42 0.000% * 0.1799% (0.22 0.02 0.02) = 0.000% Distance limit 3.73 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 = 3.28, residual support = 9.36: * O QB ALA 103 - HN ALA 103 2.90 +/- 0.23 99.787% * 97.7329% (0.87 3.28 9.36) = 99.999% kept HG13 ILE 101 - HN ALA 103 8.23 +/- 0.34 0.204% * 0.4830% (0.71 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN ALA 103 16.51 +/- 1.43 0.004% * 0.6652% (0.97 0.02 0.02) = 0.000% QG2 THR 46 - HN ALA 103 16.12 +/- 0.75 0.004% * 0.2053% (0.30 0.02 0.02) = 0.000% HB3 LEU 74 - HN ALA 103 17.79 +/- 0.82 0.002% * 0.2982% (0.44 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN ALA 103 27.68 +/- 1.14 0.000% * 0.4303% (0.63 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ALA 103 25.25 +/- 0.37 0.000% * 0.1850% (0.27 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.437, support = 2.8, residual support = 10.7: * HB3 GLN 102 - HN ALA 103 3.17 +/- 0.35 99.872% * 90.2111% (0.44 2.80 10.68) = 99.999% kept HD3 LYS+ 63 - HN ALA 103 11.14 +/- 1.14 0.080% * 0.4002% (0.27 0.02 0.02) = 0.000% HD2 PRO 59 - HN ALA 103 12.41 +/- 0.63 0.038% * 0.1948% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 103 17.00 +/- 0.75 0.005% * 0.8149% (0.55 0.02 0.02) = 0.000% HB2 PRO 112 - HN ALA 103 25.66 +/- 4.77 0.001% * 0.9645% (0.65 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ALA 103 22.93 +/- 0.87 0.001% * 1.0452% (0.71 0.02 0.02) = 0.000% HG2 PRO 112 - HN ALA 103 24.69 +/- 4.86 0.001% * 0.3579% (0.24 0.02 0.02) = 0.000% HB3 GLN 16 - HN ALA 103 26.45 +/- 0.78 0.000% * 1.4266% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ALA 103 41.51 +/-11.36 0.000% * 1.1525% (0.78 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ALA 103 28.84 +/- 0.35 0.000% * 1.4266% (0.97 0.02 0.02) = 0.000% HB3 CYS 123 - HN ALA 103 47.07 +/-13.10 0.000% * 1.2485% (0.85 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN ALA 103 26.90 +/- 0.82 0.000% * 0.7573% (0.51 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 60 (8.35, 8.35, 127.86 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.97) kept Peak 61 (4.76, 8.35, 127.86 ppm): 1 chemical-shift based assignment, quality = 0.513, support = 0.02, residual support = 0.02: HA ASN 15 - HN ALA 103 30.52 +/- 0.81 100.000% *100.0000% (0.51 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 25.02 A, eliminated. Peak unassigned. Peak 62 (2.14, 8.35, 127.86 ppm): 10 chemical-shift based assignments, quality = 0.365, support = 0.334, residual support = 14.8: HG2 PRO 104 - HN ALA 103 4.81 +/- 0.36 96.275% * 52.2647% (0.37 0.34 14.85) = 99.734% kept HB VAL 105 - HN ALA 103 8.70 +/- 1.09 3.377% * 3.4141% (0.40 0.02 0.02) = 0.228% HB VAL 47 - HN ALA 103 15.07 +/- 0.94 0.115% * 6.9365% (0.81 0.02 0.02) = 0.016% HB3 GLU- 75 - HN ALA 103 16.04 +/- 0.72 0.074% * 5.8613% (0.69 0.02 0.02) = 0.009% HG2 GLU- 45 - HN ALA 103 17.06 +/- 1.06 0.056% * 5.0370% (0.59 0.02 0.02) = 0.006% HB2 GLU- 56 - HN ALA 103 16.95 +/- 1.87 0.074% * 1.8489% (0.22 0.02 0.02) = 0.003% HB3 LYS+ 78 - HN ALA 103 22.57 +/- 1.00 0.010% * 7.8558% (0.92 0.02 0.02) = 0.002% HG2 PRO 112 - HN ALA 103 24.69 +/- 4.86 0.010% * 7.6905% (0.90 0.02 0.02) = 0.002% HB2 ASP- 28 - HN ALA 103 22.67 +/- 0.29 0.010% * 7.4478% (0.87 0.02 0.02) = 0.001% HB VAL 87 - HN ALA 103 37.40 +/- 0.69 0.000% * 1.6435% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 63 (8.90, 8.35, 127.86 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 2.65, residual support = 10.7: * HN GLN 102 - HN ALA 103 4.51 +/- 0.09 99.999% * 99.7380% (0.96 2.65 10.68) = 100.000% kept HN ASP- 36 - HN ALA 103 29.89 +/- 0.61 0.001% * 0.2620% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 64 (0.20, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (3.53, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (8.95, 8.96, 127.54 ppm): 1 diagonal assignment: * HN MET 97 - HN MET 97 (0.76) kept Peak 67 (4.84, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 2.33, residual support = 10.0: * O HA THR 96 - HN MET 97 2.16 +/- 0.00 99.985% * 98.9355% (0.76 2.33 10.00) = 100.000% kept HA GLU- 18 - HN MET 97 9.49 +/- 0.35 0.014% * 0.2472% (0.22 0.02 0.02) = 0.000% HB THR 39 - HN MET 97 14.49 +/- 0.26 0.001% * 0.2769% (0.25 0.02 0.02) = 0.000% HA ASP- 115 - HN MET 97 41.52 +/- 8.03 0.000% * 0.5405% (0.49 0.02 0.02) = 0.000% Distance limit 4.48 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 = 0.801, support = 3.33, residual support = 16.3: * O HB3 MET 97 - HN MET 97 2.47 +/- 0.14 97.794% * 96.1611% (0.80 3.33 16.30) = 99.989% kept HG2 ARG+ 22 - HN MET 97 6.58 +/- 1.45 2.015% * 0.4949% (0.69 0.02 0.02) = 0.011% HG13 ILE 19 - HN MET 97 7.70 +/- 0.40 0.119% * 0.1112% (0.15 0.02 2.24) = 0.000% HB ILE 100 - HN MET 97 11.15 +/- 0.54 0.012% * 0.6462% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN MET 97 11.74 +/- 0.33 0.009% * 0.6651% (0.92 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN MET 97 12.26 +/- 0.80 0.008% * 0.7189% (1.00 0.02 0.02) = 0.000% HG LEU 23 - HN MET 97 9.25 +/- 0.38 0.038% * 0.1112% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN MET 97 14.79 +/- 0.28 0.002% * 0.4079% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN MET 97 16.54 +/- 2.23 0.002% * 0.1604% (0.22 0.02 0.02) = 0.000% HB3 MET 126 - HN MET 97 63.94 +/-17.46 0.000% * 0.5232% (0.73 0.02 0.02) = 0.000% Distance limit 5.11 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 = 0.566, support = 2.63, residual support = 10.0: * QG2 THR 96 - HN MET 97 3.02 +/- 0.04 95.125% * 91.1371% (0.57 2.64 10.00) = 99.937% kept QG2 VAL 94 - HN MET 97 5.50 +/- 0.41 2.850% * 1.1972% (0.98 0.02 0.02) = 0.039% QD1 ILE 19 - HN MET 97 6.76 +/- 0.59 0.882% * 1.2187% (1.00 0.02 2.24) = 0.012% HG12 ILE 19 - HN MET 97 7.64 +/- 0.46 0.388% * 1.1787% (0.97 0.02 2.24) = 0.005% QG2 ILE 68 - HN MET 97 7.79 +/- 0.27 0.334% * 1.1972% (0.98 0.02 0.47) = 0.005% HG LEU 74 - HN MET 97 7.79 +/- 0.57 0.356% * 0.1885% (0.15 0.02 0.02) = 0.001% QG1 VAL 65 - HN MET 97 11.25 +/- 0.47 0.037% * 0.9334% (0.76 0.02 0.02) = 0.000% QG2 ILE 101 - HN MET 97 13.62 +/- 0.20 0.011% * 1.0934% (0.90 0.02 0.02) = 0.000% QG2 ILE 48 - HN MET 97 14.64 +/- 0.44 0.007% * 1.2133% (0.99 0.02 0.02) = 0.000% QG1 VAL 62 - HN MET 97 14.42 +/- 1.01 0.009% * 0.6426% (0.53 0.02 0.02) = 0.000% Distance limit 4.89 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 = 0.264, support = 0.0118, residual support = 0.0118: HA VAL 99 - HN MET 97 7.47 +/- 0.11 65.359% * 11.3626% (0.45 0.02 0.02) = 58.787% kept HA TYR 83 - HN MET 97 9.11 +/- 0.42 20.463% * 17.4091% (0.69 0.02 0.02) = 28.199% HA GLN 16 - HN MET 97 10.82 +/- 0.54 7.310% * 15.3721% (0.61 0.02 0.02) = 8.895% HA ASN 89 - HN MET 97 16.53 +/- 2.21 0.784% * 22.7295% (0.90 0.02 0.02) = 1.411% HA THR 39 - HN MET 97 13.08 +/- 0.27 2.287% * 5.0156% (0.20 0.02 0.02) = 0.908% HA PRO 35 - HN MET 97 15.33 +/- 0.52 0.894% * 11.3626% (0.45 0.02 0.02) = 0.804% HA2 GLY 30 - HN MET 97 12.81 +/- 0.38 2.587% * 3.9105% (0.15 0.02 0.02) = 0.801% HA THR 61 - HN MET 97 18.25 +/- 0.49 0.312% * 7.8224% (0.31 0.02 0.02) = 0.193% HA LYS+ 120 - HN MET 97 50.68 +/-12.96 0.004% * 5.0156% (0.20 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 71 (4.94, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 1.64, residual support = 4.13: HA HIS+ 98 - HN MET 97 4.74 +/- 0.03 99.319% * 96.6677% (0.69 1.64 4.13) = 99.988% kept HA ALA 33 - HN MET 97 11.43 +/- 0.45 0.524% * 1.7124% (1.00 0.02 0.02) = 0.009% HA ILE 101 - HN MET 97 13.89 +/- 0.14 0.157% * 1.6199% (0.95 0.02 0.02) = 0.003% Reference assignment not found: HA MET 97 - HN MET 97 Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 72 (5.26, 8.96, 127.54 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.541, residual support = 0.541: HA PHE 21 - HN MET 97 3.48 +/- 0.18 100.000% *100.0000% (0.76 0.54 0.54) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 73 (8.58, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 2.26, residual support = 6.06: * T HN LYS+ 20 - HN MET 97 3.26 +/- 0.38 99.883% * 94.4727% (0.45 2.26 6.06) = 99.998% kept HN VAL 80 - HN MET 97 11.42 +/- 0.49 0.062% * 1.8493% (0.99 0.02 0.02) = 0.001% HN VAL 73 - HN MET 97 12.38 +/- 0.27 0.040% * 1.8493% (0.99 0.02 0.02) = 0.001% HN THR 39 - HN MET 97 14.38 +/- 0.42 0.015% * 1.8288% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 SER 49 - HN MET 126 53.56 +/-11.21 18.615% * 23.2414% (0.82 0.02 0.02) = 28.833% HA VAL 65 - HN MET 126 54.67 +/-14.27 14.038% * 25.3518% (0.89 0.02 0.02) = 23.717% HA VAL 73 - HN MET 126 61.49 +/-18.13 11.098% * 23.8224% (0.84 0.02 0.02) = 17.619% HB THR 106 - HN MET 126 49.24 +/-10.27 27.347% * 7.6358% (0.27 0.02 0.02) = 13.916% HA VAL 105 - HN MET 126 49.57 +/-11.78 25.029% * 7.6358% (0.27 0.02 0.02) = 12.737% HA ASP- 82 - HN MET 126 68.62 +/-17.91 3.873% * 12.3127% (0.43 0.02 0.02) = 3.178% 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 2.28 +/- 0.01 99.984% * 98.5130% (0.90 3.15 16.97) = 100.000% kept HA TYR 83 - HN ASP- 36 10.09 +/- 0.34 0.014% * 0.4789% (0.69 0.02 0.02) = 0.000% HA ASN 89 - HN ASP- 36 13.65 +/- 1.49 0.003% * 0.3125% (0.45 0.02 0.02) = 0.000% HA LYS+ 120 - HN ASP- 36 56.62 +/-12.16 0.000% * 0.6956% (1.00 0.02 0.02) = 0.000% Distance limit 5.16 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 = 20.8: * O HB3 ASP- 36 - HN ASP- 36 2.57 +/- 0.41 99.927% * 98.6193% (0.73 3.73 20.80) = 100.000% kept HB3 ASP- 82 - HN ASP- 36 9.36 +/- 0.44 0.071% * 0.6085% (0.83 0.02 0.02) = 0.000% HE3 LYS+ 20 - HN ASP- 36 19.10 +/- 0.68 0.001% * 0.2734% (0.37 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 36 28.02 +/- 0.62 0.000% * 0.3546% (0.49 0.02 0.02) = 0.000% HE2 LYS+ 120 - HN ASP- 36 57.55 +/-14.35 0.000% * 0.1442% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 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 = 20.8: * O HB2 ASP- 36 - HN ASP- 36 3.36 +/- 0.34 99.999% * 99.2115% (1.00 3.94 20.80) = 100.000% kept HB3 PRO 59 - HN ASP- 36 23.32 +/- 0.42 0.001% * 0.2853% (0.57 0.02 0.02) = 0.000% HB2 ASP- 115 - HN ASP- 36 47.73 +/- 7.32 0.000% * 0.3462% (0.69 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 36 43.44 +/- 5.30 0.000% * 0.1569% (0.31 0.02 0.02) = 0.000% Distance limit 5.25 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 = 20.8: * O HA ASP- 36 - HN ASP- 36 2.63 +/- 0.02 99.806% * 89.8868% (0.53 3.73 20.80) = 99.998% kept HA ARG+ 84 - HN ASP- 36 8.18 +/- 0.57 0.121% * 0.8460% (0.92 0.02 0.02) = 0.001% HA SER 85 - HN ASP- 36 9.18 +/- 0.53 0.059% * 0.8460% (0.92 0.02 0.02) = 0.001% HA VAL 94 - HN ASP- 36 13.45 +/- 0.67 0.006% * 0.8669% (0.94 0.02 0.02) = 0.000% HA LEU 90 - HN ASP- 36 16.25 +/- 1.27 0.002% * 0.9083% (0.99 0.02 0.02) = 0.000% HA GLU- 75 - HN ASP- 36 14.32 +/- 0.35 0.004% * 0.4822% (0.53 0.02 0.02) = 0.000% HA PRO 52 - HN ASP- 36 22.00 +/- 0.51 0.000% * 0.8460% (0.92 0.02 0.02) = 0.000% HA ASN 76 - HN ASP- 36 18.05 +/- 0.45 0.001% * 0.2040% (0.22 0.02 0.02) = 0.000% HB3 SER 49 - HN ASP- 36 18.93 +/- 0.76 0.001% * 0.1394% (0.15 0.02 0.02) = 0.000% HA GLU- 64 - HN ASP- 36 25.20 +/- 0.31 0.000% * 0.5188% (0.57 0.02 0.02) = 0.000% HA ALA 11 - HN ASP- 36 21.79 +/- 2.20 0.000% * 0.1605% (0.17 0.02 0.02) = 0.000% HA GLU- 56 - HN ASP- 36 28.01 +/- 2.29 0.000% * 0.6655% (0.73 0.02 0.02) = 0.000% HA THR 106 - HN ASP- 36 36.27 +/- 1.36 0.000% * 0.7338% (0.80 0.02 0.02) = 0.000% HA GLU- 107 - HN ASP- 36 37.84 +/- 2.49 0.000% * 0.2285% (0.25 0.02 0.02) = 0.000% HA VAL 122 - HN ASP- 36 59.04 +/-13.26 0.000% * 0.9164% (1.00 0.02 0.02) = 0.000% HB3 CYS 121 - HN ASP- 36 57.62 +/-11.70 0.000% * 0.8219% (0.90 0.02 0.02) = 0.000% HA CYS 121 - HN ASP- 36 57.55 +/-11.70 0.000% * 0.7004% (0.76 0.02 0.02) = 0.000% HA ASN 119 - HN ASP- 36 55.07 +/-10.64 0.000% * 0.2285% (0.25 0.02 0.02) = 0.000% Distance limit 5.33 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 = 26.1: * T HN ALA 37 - HN ASP- 36 2.91 +/- 0.05 99.968% * 99.2187% (1.00 5.57 26.10) = 100.000% kept HN ALA 42 - HN ASP- 36 11.16 +/- 0.17 0.032% * 0.0706% (0.20 0.02 0.02) = 0.000% HN SER 124 - HN ASP- 36 62.14 +/-14.17 0.000% * 0.3569% (1.00 0.02 0.02) = 0.000% HN VAL 125 - HN ASP- 36 64.66 +/-15.03 0.000% * 0.3538% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 89 (1.92, 8.88, 126.48 ppm): 13 chemical-shift based assignments, quality = 0.532, support = 0.0108, residual support = 0.0108: HB ILE 29 - HN ASP- 36 15.53 +/- 0.21 37.938% * 13.3174% (0.99 0.02 0.02) = 53.757% kept HB2 GLU- 10 - HN ASP- 36 18.75 +/- 2.55 16.635% * 10.2684% (0.76 0.02 0.02) = 18.175% HB2 GLU- 75 - HN ASP- 36 17.00 +/- 0.47 22.107% * 6.0239% (0.45 0.02 0.02) = 14.169% HG3 PRO 31 - HN ASP- 36 18.47 +/- 0.05 13.392% * 3.3504% (0.25 0.02 0.02) = 4.774% HB2 LEU 23 - HN ASP- 36 23.92 +/- 0.33 2.858% * 13.1702% (0.98 0.02 0.02) = 4.005% HD3 LYS+ 63 - HN ASP- 36 25.45 +/- 0.86 2.009% * 10.7589% (0.80 0.02 0.02) = 2.300% HB3 GLN 102 - HN ASP- 36 27.76 +/- 0.93 1.185% * 8.1495% (0.61 0.02 0.02) = 1.027% HB3 ARG+ 53 - HN ASP- 36 26.32 +/- 0.79 1.635% * 4.5832% (0.34 0.02 0.02) = 0.797% HB3 LYS+ 55 - HN ASP- 36 25.58 +/- 0.63 1.927% * 3.7358% (0.28 0.02 0.02) = 0.766% HB2 PRO 112 - HN ASP- 36 44.35 +/- 5.67 0.097% * 9.0041% (0.67 0.02 0.02) = 0.093% HB2 PRO 116 - HN ASP- 36 50.73 +/- 8.87 0.067% * 10.2684% (0.76 0.02 0.02) = 0.073% HG2 PRO 112 - HN ASP- 36 43.44 +/- 5.30 0.103% * 4.3786% (0.33 0.02 0.02) = 0.048% HB3 CYS 123 - HN ASP- 36 61.16 +/-14.81 0.047% * 2.9914% (0.22 0.02 0.02) = 0.015% Reference assignment not found: HB2 PRO 35 - HN ASP- 36 Distance limit 5.50 A violated in 20 structures by 10.03 A, eliminated. Peak unassigned. Peak 90 (2.10, 8.88, 126.48 ppm): 14 chemical-shift based assignments, quality = 0.474, support = 0.01, residual support = 0.01: HB3 LEU 43 - HN ASP- 36 12.35 +/- 0.49 42.532% * 10.8327% (0.94 0.02 0.02) = 50.165% kept HB VAL 87 - HN ASP- 36 13.08 +/- 0.76 30.816% * 8.7516% (0.76 0.02 0.02) = 29.364% HB3 GLU- 75 - HN ASP- 36 15.70 +/- 0.30 10.240% * 11.2797% (0.98 0.02 0.02) = 12.576% HG2 GLU- 45 - HN ASP- 36 15.73 +/- 1.16 10.805% * 3.5345% (0.31 0.02 0.02) = 4.158% HB VAL 65 - HN ASP- 36 20.62 +/- 0.96 2.068% * 10.5711% (0.92 0.02 0.02) = 2.380% HG2 GLN 16 - HN ASP- 36 19.45 +/- 1.05 2.996% * 2.8555% (0.25 0.02 0.02) = 0.932% HB2 GLU- 56 - HN ASP- 36 29.05 +/- 1.43 0.266% * 8.3155% (0.73 0.02 0.02) = 0.241% HB VAL 105 - HN ASP- 36 32.78 +/- 1.90 0.130% * 5.5741% (0.49 0.02 0.02) = 0.079% HG2 PRO 112 - HN ASP- 36 43.44 +/- 5.30 0.032% * 9.6623% (0.84 0.02 0.02) = 0.033% HB2 LYS+ 110 - HN ASP- 36 41.94 +/- 4.54 0.036% * 6.0249% (0.53 0.02 0.02) = 0.024% HD3 LYS+ 110 - HN ASP- 36 42.94 +/- 5.29 0.033% * 5.1341% (0.45 0.02 0.02) = 0.019% HB2 MET 118 - HN ASP- 36 52.88 +/- 9.91 0.019% * 8.7516% (0.76 0.02 0.02) = 0.018% HB VAL 125 - HN ASP- 36 65.44 +/-15.90 0.012% * 6.9457% (0.61 0.02 0.02) = 0.009% HB3 LYS+ 120 - HN ASP- 36 56.04 +/-12.41 0.016% * 1.7669% (0.15 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 20 structures by 6.85 A, eliminated. Peak unassigned. Peak 91 (4.26, 8.78, 126.61 ppm): 21 chemical-shift based assignments, quality = 0.76, support = 4.59, residual support = 30.1: * O HA VAL 94 - HN THR 95 2.30 +/- 0.02 98.109% * 93.6872% (0.76 4.59 30.11) = 99.992% kept HA ARG+ 84 - HN THR 95 4.66 +/- 0.34 1.565% * 0.4279% (0.80 0.02 0.02) = 0.007% HA SER 85 - HN THR 95 6.69 +/- 0.52 0.189% * 0.4279% (0.80 0.02 0.02) = 0.001% HA GLU- 10 - HN THR 95 11.82 +/- 2.37 0.114% * 0.1332% (0.25 0.02 0.02) = 0.000% HA ALA 11 - HN THR 95 13.96 +/- 2.43 0.008% * 0.3880% (0.72 0.02 0.02) = 0.000% HA LEU 90 - HN THR 95 10.44 +/- 0.55 0.012% * 0.2601% (0.48 0.02 0.02) = 0.000% HA GLU- 75 - HN THR 95 15.96 +/- 0.48 0.001% * 0.5332% (0.99 0.02 0.02) = 0.000% HA PRO 52 - HN THR 95 16.63 +/- 0.75 0.001% * 0.4279% (0.80 0.02 0.02) = 0.000% HA ASN 76 - HN THR 95 18.86 +/- 0.55 0.000% * 0.4279% (0.80 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 95 22.84 +/- 1.71 0.000% * 0.5157% (0.96 0.02 0.02) = 0.000% HA GLU- 64 - HN THR 95 22.88 +/- 0.27 0.000% * 0.5344% (1.00 0.02 0.02) = 0.000% HB3 SER 49 - HN THR 95 19.54 +/- 0.52 0.000% * 0.1252% (0.23 0.02 0.02) = 0.000% HA PRO 59 - HN THR 95 22.17 +/- 0.61 0.000% * 0.2601% (0.48 0.02 0.02) = 0.000% HA GLU- 54 - HN THR 95 20.32 +/- 0.79 0.000% * 0.1332% (0.25 0.02 0.02) = 0.000% HA GLU- 107 - HN THR 95 34.93 +/- 2.57 0.000% * 0.4463% (0.83 0.02 0.02) = 0.000% HA THR 106 - HN THR 95 32.97 +/- 1.69 0.000% * 0.1190% (0.22 0.02 0.02) = 0.000% HA ASN 119 - HN THR 95 53.07 +/-11.50 0.000% * 0.4463% (0.83 0.02 0.02) = 0.000% HA LYS+ 108 - HN THR 95 36.19 +/- 2.70 0.000% * 0.1332% (0.25 0.02 0.02) = 0.000% HA VAL 122 - HN THR 95 57.42 +/-14.22 0.000% * 0.3025% (0.56 0.02 0.02) = 0.000% HB3 CYS 121 - HN THR 95 55.80 +/-12.61 0.000% * 0.1649% (0.31 0.02 0.02) = 0.000% HA CYS 121 - HN THR 95 55.84 +/-12.64 0.000% * 0.1058% (0.20 0.02 0.02) = 0.000% Distance limit 4.09 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 = 4.32, residual support = 30.5: * O HB THR 95 - HN THR 95 2.24 +/- 0.09 99.966% * 98.8885% (0.56 4.32 30.49) = 100.000% kept HA1 GLY 92 - HN THR 95 8.56 +/- 0.13 0.033% * 0.8082% (1.00 0.02 0.02) = 0.000% HA THR 38 - HN THR 95 15.18 +/- 0.58 0.001% * 0.3033% (0.37 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.67, 8.78, 126.61 ppm): 7 chemical-shift based assignments, quality = 0.409, support = 4.52, residual support = 30.1: * QG2 VAL 94 - HN THR 95 2.34 +/- 0.52 92.041% * 96.4081% (0.41 4.52 30.11) = 99.967% kept QD1 ILE 19 - HN THR 95 4.46 +/- 0.85 7.050% * 0.3540% (0.34 0.02 25.19) = 0.028% HG12 ILE 19 - HN THR 95 5.65 +/- 0.55 0.899% * 0.4652% (0.45 0.02 25.19) = 0.005% QG2 ILE 68 - HN THR 95 11.99 +/- 0.26 0.009% * 0.4266% (0.41 0.02 0.02) = 0.000% QG1 VAL 62 - HN THR 95 17.71 +/- 1.20 0.001% * 0.9579% (0.92 0.02 0.02) = 0.000% QG2 ILE 48 - HN THR 95 17.85 +/- 0.38 0.001% * 0.9837% (0.94 0.02 0.02) = 0.000% QG2 ILE 101 - HN THR 95 18.59 +/- 0.21 0.001% * 0.4046% (0.39 0.02 0.02) = 0.000% Distance limit 4.97 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 = 4.66, residual support = 30.5: * QG2 THR 95 - HN THR 95 3.63 +/- 0.11 100.000% *100.0000% (0.60 4.66 30.49) = 100.000% kept Distance limit 5.50 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 = 0.523, support = 2.93, residual support = 25.2: * HA ILE 19 - HN THR 95 3.11 +/- 0.24 94.749% * 97.9545% (0.52 2.93 25.19) = 99.951% kept HA THR 96 - HN THR 95 5.11 +/- 0.10 5.251% * 0.8727% (0.68 0.02 16.77) = 0.049% HA ASP- 115 - HN THR 95 45.93 +/- 8.14 0.000% * 1.1728% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.42, residual support = 30.5: * O HA THR 95 - HN THR 95 2.92 +/- 0.01 99.853% * 96.5042% (0.99 4.42 30.49) = 100.000% kept HA PRO 86 - HN THR 95 10.45 +/- 0.41 0.049% * 0.3347% (0.76 0.02 0.02) = 0.000% HA SER 88 - HN THR 95 11.88 +/- 1.53 0.030% * 0.3180% (0.72 0.02 0.02) = 0.000% HA ALA 91 - HN THR 95 11.08 +/- 0.26 0.034% * 0.2657% (0.60 0.02 0.02) = 0.000% HA HIS+ 14 - HN THR 95 12.99 +/- 1.33 0.016% * 0.2657% (0.60 0.02 0.02) = 0.000% HA SER 27 - HN THR 95 13.87 +/- 0.48 0.009% * 0.1644% (0.37 0.02 0.02) = 0.000% HA ALA 37 - HN THR 95 16.84 +/- 0.60 0.003% * 0.1494% (0.34 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 95 17.11 +/- 0.29 0.002% * 0.1644% (0.37 0.02 0.02) = 0.000% HA TRP 51 - HN THR 95 16.07 +/- 0.36 0.004% * 0.0975% (0.22 0.02 0.02) = 0.000% HA ASN 57 - HN THR 95 23.94 +/- 1.32 0.000% * 0.4341% (0.99 0.02 0.02) = 0.000% HA PRO 104 - HN THR 95 28.17 +/- 0.87 0.000% * 0.4341% (0.99 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 95 24.11 +/- 0.42 0.000% * 0.1092% (0.25 0.02 0.02) = 0.000% HA PRO 112 - HN THR 95 41.48 +/- 5.74 0.000% * 0.3928% (0.89 0.02 0.02) = 0.000% HA PRO 116 - HN THR 95 47.75 +/- 8.95 0.000% * 0.3658% (0.83 0.02 0.02) = 0.000% Distance limit 5.41 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 = 4.58, residual support = 30.1: * HB VAL 94 - HN THR 95 3.87 +/- 0.44 99.906% * 95.6888% (0.56 4.58 30.11) = 100.000% kept HB3 LYS+ 72 - HN THR 95 14.16 +/- 0.51 0.050% * 0.6167% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN THR 95 18.74 +/- 0.35 0.009% * 0.7367% (0.99 0.02 0.02) = 0.000% HB2 PRO 59 - HN THR 95 20.40 +/- 0.56 0.006% * 0.5912% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN THR 95 16.56 +/- 0.85 0.020% * 0.1461% (0.20 0.02 0.02) = 0.000% HD2 PRO 59 - HN THR 95 19.99 +/- 0.47 0.006% * 0.3885% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN THR 95 25.48 +/- 0.84 0.001% * 0.6405% (0.86 0.02 0.02) = 0.000% HB2 PRO 104 - HN THR 95 30.01 +/- 0.63 0.001% * 0.5912% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN THR 95 36.67 +/- 3.20 0.000% * 0.2279% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN THR 95 49.41 +/-10.02 0.000% * 0.2519% (0.34 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 95 41.33 +/- 5.73 0.000% * 0.1204% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 99 (4.05, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 100 (0.86, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 101 (8.33, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 102 (7.86, 7.85, 126.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 104 (4.06, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 105 (8.30, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (1.78, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 107 (0.84, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 108 (4.37, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 109 (1.39, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 110 (4.12, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 111 (8.47, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (7.76, 7.75, 125.98 ppm): 2 diagonal assignments: * HN VAL 125 - HN VAL 125 (0.81) kept HN SER 124 - HN SER 124 (0.79) Peak 113 (3.88, 7.75, 125.98 ppm): Eliminated by volume filter. No tentative assignment possible. 20 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD2 PRO 116 - HN SER 124 22.23 +/- 1.72 42.166% * 7.2520% (0.80 0.02 0.02) = 49.719% HD2 PRO 116 - HN VAL 125 25.34 +/- 2.43 19.320% * 7.6238% (0.84 0.02 0.02) = 23.949% HA2 GLY 114 - HN SER 124 25.76 +/- 2.52 17.564% * 3.8495% (0.43 0.02 0.02) = 10.993% HA2 GLY 114 - HN VAL 125 28.76 +/- 3.48 9.799% * 4.0469% (0.45 0.02 0.02) = 6.447% HB3 SER 27 - HN SER 124 52.39 +/-13.84 3.142% * 5.5917% (0.62 0.02 0.02) = 2.857% HB3 SER 27 - HN VAL 125 55.32 +/-14.50 1.923% * 5.8784% (0.65 0.02 0.02) = 1.838% HA GLU- 45 - HN SER 124 50.17 +/-11.32 0.810% * 5.8588% (0.65 0.02 0.02) = 0.771% HA GLU- 45 - HN VAL 125 52.74 +/-12.24 0.644% * 6.1592% (0.68 0.02 0.02) = 0.645% HB3 SER 77 - HN SER 124 62.77 +/-16.73 0.740% * 3.8495% (0.43 0.02 0.02) = 0.463% HD3 PRO 35 - HN SER 124 58.72 +/-13.06 0.352% * 7.3168% (0.81 0.02 0.02) = 0.419% HD3 PRO 35 - HN VAL 125 61.28 +/-13.91 0.306% * 7.6919% (0.85 0.02 0.02) = 0.383% HB3 SER 77 - HN VAL 125 65.26 +/-17.55 0.478% * 4.0469% (0.45 0.02 0.02) = 0.315% HD2 PRO 86 - HN SER 124 66.09 +/-15.47 0.216% * 7.0612% (0.78 0.02 0.02) = 0.248% HD2 PRO 86 - HN VAL 125 68.72 +/-16.27 0.181% * 7.4232% (0.82 0.02 0.02) = 0.218% HB2 SER 77 - HN SER 124 62.22 +/-16.87 0.999% * 1.1289% (0.12 0.02 0.02) = 0.183% HB2 SER 85 - HN SER 124 64.32 +/-15.16 0.261% * 3.5615% (0.39 0.02 0.02) = 0.151% HB2 SER 85 - HN VAL 125 67.00 +/-15.92 0.210% * 3.7441% (0.41 0.02 0.02) = 0.128% HB2 SER 77 - HN VAL 125 64.70 +/-17.69 0.602% * 1.1868% (0.13 0.02 0.02) = 0.116% HB3 SER 88 - HN SER 124 67.09 +/-14.73 0.155% * 3.2803% (0.36 0.02 0.02) = 0.082% HB3 SER 88 - HN VAL 125 69.68 +/-15.59 0.133% * 3.4485% (0.38 0.02 0.02) = 0.075% 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) Peak 117 (4.48, 7.77, 125.85 ppm): 18 chemical-shift based assignments, quality = 0.666, support = 1.0, residual support = 0.999: O HA CYS 123 - HN SER 124 2.26 +/- 0.03 99.303% * 79.5723% (0.67 1.00 1.00) = 99.986% kept HA MET 126 - HN VAL 125 5.79 +/- 0.40 0.388% * 1.6317% (0.68 0.02 0.02) = 0.008% HA CYS 123 - HN VAL 125 6.13 +/- 0.11 0.250% * 1.5063% (0.63 0.02 0.02) = 0.005% HA MET 126 - HN SER 124 7.91 +/- 0.53 0.059% * 1.7240% (0.72 0.02 0.02) = 0.001% HA ILE 100 - HN VAL 125 53.56 +/-14.95 0.000% * 1.2922% (0.54 0.02 0.02) = 0.000% HA ILE 100 - HN SER 124 50.85 +/-13.84 0.000% * 1.3652% (0.57 0.02 0.02) = 0.000% HA GLN 102 - HN VAL 125 51.52 +/-14.26 0.000% * 1.2922% (0.54 0.02 0.02) = 0.000% HA GLN 102 - HN SER 124 48.96 +/-12.96 0.000% * 1.3652% (0.57 0.02 0.02) = 0.000% HA SER 77 - HN SER 124 61.01 +/-16.27 0.000% * 1.5914% (0.67 0.02 0.02) = 0.000% HA LYS+ 55 - HN SER 124 47.03 +/-10.87 0.000% * 0.4425% (0.19 0.02 0.02) = 0.000% HA SER 77 - HN VAL 125 63.49 +/-17.09 0.000% * 1.5063% (0.63 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 124 57.38 +/-12.79 0.000% * 1.9481% (0.82 0.02 0.02) = 0.000% HA LYS+ 55 - HN VAL 125 49.89 +/-11.65 0.000% * 0.4188% (0.18 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 125 60.07 +/-13.57 0.000% * 1.8439% (0.77 0.02 0.02) = 0.000% HB THR 79 - HN SER 124 61.60 +/-15.22 0.000% * 0.8910% (0.37 0.02 0.02) = 0.000% HA GLU- 50 - HN SER 124 49.90 +/-10.73 0.000% * 0.3933% (0.16 0.02 0.02) = 0.000% HB THR 79 - HN VAL 125 64.13 +/-16.05 0.000% * 0.8434% (0.35 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 125 52.62 +/-11.55 0.000% * 0.3723% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 118 (0.84, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 119 (1.57, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 120 (4.10, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 121 (8.33, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 122 (1.69, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 123 (8.59, 8.60, 125.48 ppm): 1 diagonal assignment: * HN LYS+ 20 - HN LYS+ 20 (0.90) kept Peak 124 (4.88, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.907, support = 4.52, residual support = 28.3: * O HA ILE 19 - HN LYS+ 20 2.31 +/- 0.05 81.343% * 93.1424% (0.92 4.59 28.72) = 98.394% kept HA THR 96 - HN LYS+ 20 3.16 +/- 0.55 18.657% * 6.6263% (0.28 1.08 2.69) = 1.606% HA ASP- 115 - HN LYS+ 20 42.54 +/- 7.78 0.000% * 0.2312% (0.53 0.02 0.02) = 0.000% Distance limit 4.51 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 = 5.58, residual support = 28.7: * QG2 ILE 19 - HN LYS+ 20 2.34 +/- 0.29 100.000% *100.0000% (0.53 5.58 28.72) = 100.000% kept Distance limit 4.84 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 = 0.32, support = 2.95, residual support = 17.5: QD1 ILE 19 - HN LYS+ 20 4.46 +/- 0.33 26.075% * 76.3170% (0.53 4.85 28.72) = 60.859% kept QG2 VAL 94 - HN LYS+ 20 3.84 +/- 0.51 59.654% * 21.3619% (0.61 1.18 2.10) = 38.972% * HG12 ILE 19 - HN LYS+ 20 4.95 +/- 0.47 13.977% * 0.3870% (0.65 0.02 28.72) = 0.165% QG2 ILE 68 - HN LYS+ 20 10.23 +/- 0.33 0.188% * 0.3628% (0.61 0.02 0.02) = 0.002% QG2 ILE 48 - HN LYS+ 20 14.92 +/- 0.39 0.018% * 0.5825% (0.97 0.02 0.02) = 0.000% QG1 VAL 62 - HN LYS+ 20 15.28 +/- 1.09 0.016% * 0.5969% (1.00 0.02 0.02) = 0.000% QG1 VAL 65 - HN LYS+ 20 12.28 +/- 0.42 0.056% * 0.0923% (0.15 0.02 0.02) = 0.000% QG2 ILE 101 - HN LYS+ 20 15.36 +/- 0.27 0.015% * 0.2994% (0.50 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 127 (1.35, 8.60, 125.48 ppm): 7 chemical-shift based assignments, quality = 0.725, support = 3.8, residual support = 33.9: * O HB3 LYS+ 20 - HN LYS+ 20 3.03 +/- 0.21 99.295% * 97.6471% (0.73 3.80 33.93) = 99.997% kept HB3 LEU 17 - HN LYS+ 20 7.92 +/- 0.20 0.326% * 0.6352% (0.90 0.02 0.02) = 0.002% HB2 ARG+ 22 - HN LYS+ 20 8.22 +/- 0.51 0.265% * 0.1240% (0.17 0.02 0.02) = 0.000% QB ALA 11 - HN LYS+ 20 11.47 +/- 1.45 0.063% * 0.4865% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN LYS+ 20 13.96 +/- 0.47 0.011% * 0.6836% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN LYS+ 20 12.86 +/- 0.76 0.020% * 0.2658% (0.37 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 20 12.71 +/- 0.26 0.020% * 0.1577% (0.22 0.02 0.02) = 0.000% Distance limit 5.18 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 = 0.249, support = 1.08, residual support = 2.69: * HA THR 96 - HN LYS+ 20 3.16 +/- 0.55 97.739% * 88.2581% (0.25 1.08 2.69) = 99.878% kept HA GLU- 18 - HN LYS+ 20 6.34 +/- 0.20 2.165% * 4.7394% (0.73 0.02 0.02) = 0.119% HA LEU 23 - HN LYS+ 20 11.05 +/- 0.14 0.077% * 2.0145% (0.31 0.02 0.02) = 0.002% HB THR 39 - HN LYS+ 20 14.20 +/- 0.31 0.019% * 4.9880% (0.76 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 129 (1.02, 8.60, 125.48 ppm): 2 chemical-shift based assignments, quality = 0.525, support = 3.68, residual support = 33.9: * HG3 LYS+ 20 - HN LYS+ 20 4.32 +/- 0.15 97.796% * 99.2164% (0.53 3.68 33.93) = 99.982% kept QG1 VAL 99 - HN LYS+ 20 8.40 +/- 0.59 2.204% * 0.7836% (0.76 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.65, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.271, support = 0.0176, residual support = 0.0176: HA TYR 83 - HN LYS+ 20 7.95 +/- 0.63 88.866% * 16.9184% (0.31 0.02 0.02) = 88.067% kept HA PRO 35 - HN LYS+ 20 12.87 +/- 0.33 5.363% * 28.8391% (0.53 0.02 0.02) = 9.060% HA ASN 89 - HN LYS+ 20 13.48 +/- 2.32 5.765% * 8.4576% (0.15 0.02 0.02) = 2.856% HA LYS+ 120 - HN LYS+ 20 51.54 +/-12.67 0.006% * 45.7849% (0.83 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 20 structures by 2.45 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 = 3.65, residual support = 13.3: * O HA PHE 21 - HN ARG+ 22 2.22 +/- 0.01 100.000% *100.0000% (0.41 3.65 13.30) = 100.000% kept Distance limit 4.42 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 = 0.341, support = 7.15, residual support = 49.0: * QG2 VAL 99 - HN ARG+ 22 2.43 +/- 0.18 99.598% * 94.2328% (0.34 7.15 49.00) = 99.997% kept QD1 LEU 17 - HN ARG+ 22 6.67 +/- 0.08 0.254% * 0.7662% (0.99 0.02 0.02) = 0.002% QG2 ILE 29 - HN ARG+ 22 7.85 +/- 0.11 0.096% * 0.5613% (0.73 0.02 0.02) = 0.001% HG12 ILE 68 - HN ARG+ 22 9.75 +/- 0.25 0.026% * 0.6190% (0.80 0.02 0.02) = 0.000% QG2 VAL 73 - HN ARG+ 22 11.09 +/- 0.89 0.013% * 0.5908% (0.76 0.02 0.02) = 0.000% QG2 VAL 80 - HN ARG+ 22 12.05 +/- 0.33 0.007% * 0.4689% (0.61 0.02 0.02) = 0.000% QG2 VAL 62 - HN ARG+ 22 13.79 +/- 0.44 0.003% * 0.6706% (0.87 0.02 0.02) = 0.000% QG1 VAL 105 - HN ARG+ 22 16.55 +/- 1.44 0.001% * 0.7713% (1.00 0.02 0.02) = 0.000% QG2 VAL 105 - HN ARG+ 22 18.00 +/- 1.40 0.001% * 0.7577% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ARG+ 22 31.37 +/- 4.36 0.000% * 0.5613% (0.73 0.02 0.02) = 0.000% Distance limit 5.48 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 = 0.447, support = 1.5, residual support = 4.48: QG2 THR 96 - HN ARG+ 22 4.43 +/- 0.19 88.945% * 83.6976% (0.45 1.50 4.49) = 99.691% kept QD1 ILE 68 - HN ARG+ 22 7.80 +/- 0.76 4.062% * 2.2978% (0.92 0.02 0.02) = 0.125% QG2 VAL 65 - HN ARG+ 22 7.72 +/- 0.35 3.477% * 2.1592% (0.87 0.02 0.02) = 0.101% QG1 VAL 40 - HN ARG+ 22 9.71 +/- 0.83 0.907% * 2.3546% (0.95 0.02 0.02) = 0.029% HG LEU 74 - HN ARG+ 22 9.75 +/- 0.45 0.834% * 2.2978% (0.92 0.02 0.02) = 0.026% QG2 ILE 101 - HN ARG+ 22 11.03 +/- 0.30 0.388% * 1.6573% (0.67 0.02 0.02) = 0.009% QG1 VAL 65 - HN ARG+ 22 9.88 +/- 0.37 0.773% * 0.6921% (0.28 0.02 0.02) = 0.007% HG3 LYS+ 44 - HN ARG+ 22 11.72 +/- 1.01 0.308% * 1.5098% (0.61 0.02 0.02) = 0.006% QG2 ILE 48 - HN ARG+ 22 13.10 +/- 0.44 0.139% * 1.8241% (0.73 0.02 0.02) = 0.003% HG3 LYS+ 66 - HN ARG+ 22 12.68 +/- 0.53 0.167% * 1.5098% (0.61 0.02 0.02) = 0.003% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 137 (5.18, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.44, residual support = 113.5: * O HA ARG+ 22 - HN ARG+ 22 2.87 +/- 0.00 100.000% *100.0000% (0.73 5.44 113.53) = 100.000% kept Distance limit 4.83 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 = 0.223, support = 7.44, residual support = 49.0: * T HN VAL 99 - HN ARG+ 22 3.24 +/- 0.17 99.326% * 97.0390% (0.22 7.44 49.00) = 99.992% kept HN ASP- 28 - HN ARG+ 22 7.51 +/- 0.21 0.669% * 1.1718% (1.00 0.02 1.50) = 0.008% HN ALA 91 - HN ARG+ 22 18.77 +/- 0.81 0.003% * 0.8509% (0.73 0.02 0.02) = 0.000% HN ASN 89 - HN ARG+ 22 20.74 +/- 1.71 0.002% * 0.9383% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.31, 8.94, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.731, support = 5.12, residual support = 113.5: * O HB2 ARG+ 22 - HN ARG+ 22 3.05 +/- 0.41 99.777% * 98.9817% (0.73 5.12 113.53) = 99.999% kept QG2 THR 46 - HN ARG+ 22 9.41 +/- 0.26 0.152% * 0.5013% (0.95 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN ARG+ 22 12.26 +/- 2.25 0.063% * 0.1898% (0.36 0.02 0.02) = 0.000% QB ALA 103 - HN ARG+ 22 15.01 +/- 0.34 0.009% * 0.3272% (0.62 0.02 0.02) = 0.000% Distance limit 5.27 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 = 0.686, support = 3.74, residual support = 13.5: * O QB ALA 33 - HN ALA 33 2.25 +/- 0.08 99.548% * 97.9092% (0.69 3.74 13.46) = 99.996% kept HG3 LYS+ 32 - HN ALA 33 5.54 +/- 0.05 0.451% * 0.7601% (1.00 0.02 19.31) = 0.004% QG2 THR 61 - HN ALA 33 19.77 +/- 0.42 0.000% * 0.4621% (0.61 0.02 0.02) = 0.000% HG3 PRO 59 - HN ALA 33 18.75 +/- 0.45 0.000% * 0.1334% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 33 39.54 +/- 4.44 0.000% * 0.7352% (0.96 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 142 (4.47, 8.19, 125.39 ppm): 8 chemical-shift based assignments, quality = 0.8, support = 3.95, residual support = 19.3: * O HA LYS+ 32 - HN ALA 33 2.21 +/- 0.00 99.996% * 97.1354% (0.80 3.95 19.31) = 100.000% kept HA GLU- 50 - HN ALA 33 12.15 +/- 0.44 0.004% * 0.3978% (0.65 0.02 0.02) = 0.000% HA ILE 100 - HN ALA 33 21.90 +/- 0.28 0.000% * 0.6149% (1.00 0.02 0.02) = 0.000% HA SER 77 - HN ALA 33 21.47 +/- 0.54 0.000% * 0.1898% (0.31 0.02 0.02) = 0.000% HA GLN 102 - HN ALA 33 26.99 +/- 0.34 0.000% * 0.6149% (1.00 0.02 0.02) = 0.000% HA MET 118 - HN ALA 33 49.04 +/- 8.89 0.000% * 0.2757% (0.45 0.02 0.02) = 0.000% HA MET 126 - HN ALA 33 64.15 +/-14.45 0.000% * 0.5817% (0.94 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 33 56.99 +/-12.81 0.000% * 0.1898% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.725, support = 3.9, residual support = 19.3: * HB3 LYS+ 32 - HN ALA 33 3.35 +/- 0.05 93.799% * 96.1085% (0.73 3.90 19.31) = 99.981% kept HD3 LYS+ 32 - HN ALA 33 5.67 +/- 0.53 4.585% * 0.1691% (0.25 0.02 19.31) = 0.009% HG LEU 17 - HN ALA 33 7.46 +/- 0.16 0.773% * 0.6081% (0.90 0.02 0.02) = 0.005% HB ILE 19 - HN ALA 33 7.99 +/- 0.43 0.540% * 0.6259% (0.92 0.02 7.96) = 0.004% QB ALA 42 - HN ALA 33 10.34 +/- 0.31 0.109% * 0.3301% (0.49 0.02 0.02) = 0.000% HG12 ILE 29 - HN ALA 33 11.08 +/- 0.60 0.075% * 0.3301% (0.49 0.02 0.02) = 0.000% HG13 ILE 29 - HN ALA 33 11.10 +/- 0.53 0.074% * 0.2093% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ALA 33 15.07 +/- 0.97 0.013% * 0.5182% (0.76 0.02 0.02) = 0.000% HB3 LEU 90 - HN ALA 33 14.35 +/- 1.31 0.019% * 0.2788% (0.41 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 33 15.75 +/- 0.50 0.009% * 0.1046% (0.15 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 33 19.28 +/- 0.26 0.003% * 0.1510% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 33 24.28 +/- 0.64 0.001% * 0.5664% (0.83 0.02 0.02) = 0.000% Distance limit 4.58 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 = 3.37, residual support = 13.5: O HA ALA 33 - HN ALA 33 2.93 +/- 0.00 99.997% * 99.4658% (0.53 3.37 13.46) = 100.000% kept HA HIS+ 98 - HN ALA 33 17.74 +/- 0.37 0.002% * 0.1517% (0.14 0.02 0.02) = 0.000% HA ILE 101 - HN ALA 33 22.74 +/- 0.34 0.000% * 0.3825% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.51, residual support = 19.3: * HG2 LYS+ 32 - HN ALA 33 4.89 +/- 0.06 99.706% * 96.5041% (0.65 3.51 19.31) = 99.998% kept HG2 LYS+ 81 - HN ALA 33 14.29 +/- 1.04 0.196% * 0.8192% (0.96 0.02 0.02) = 0.002% HB3 LEU 74 - HN ALA 33 17.18 +/- 0.33 0.054% * 0.7090% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN ALA 33 20.03 +/- 1.19 0.023% * 0.6797% (0.80 0.02 0.02) = 0.000% HG13 ILE 101 - HN ALA 33 21.67 +/- 0.39 0.013% * 0.8413% (0.99 0.02 0.02) = 0.000% QB ALA 103 - HN ALA 33 23.82 +/- 0.53 0.008% * 0.4466% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 147 (8.78, 8.19, 125.39 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 3.15, residual support = 12.6: * HN PHE 34 - HN ALA 33 4.47 +/- 0.03 99.464% * 97.1743% (0.49 3.15 12.59) = 99.993% kept HN THR 95 - HN ALA 33 10.84 +/- 0.49 0.511% * 1.2646% (1.00 0.02 0.02) = 0.007% HN SER 69 - HN ALA 33 19.36 +/- 0.44 0.015% * 1.1699% (0.92 0.02 0.02) = 0.000% HN VAL 62 - HN ALA 33 20.87 +/- 0.51 0.010% * 0.3912% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.2, residual support = 28.2: * O HA LEU 90 - HN ALA 91 2.22 +/- 0.06 99.840% * 95.3381% (0.82 5.20 28.19) = 99.999% kept HA VAL 94 - HN ALA 91 7.54 +/- 0.73 0.074% * 0.4089% (0.91 0.02 0.02) = 0.000% HA SER 85 - HN ALA 91 7.91 +/- 1.06 0.069% * 0.4080% (0.91 0.02 0.02) = 0.000% HA ARG+ 84 - HN ALA 91 10.62 +/- 1.36 0.011% * 0.4080% (0.91 0.02 0.02) = 0.000% HA ALA 11 - HN ALA 91 14.43 +/- 3.42 0.005% * 0.1262% (0.28 0.02 0.02) = 0.000% HA ASP- 36 - HN ALA 91 17.10 +/- 1.37 0.001% * 0.1395% (0.31 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 22.69 +/- 1.30 0.000% * 0.4080% (0.91 0.02 0.02) = 0.000% HA GLU- 75 - HN ALA 91 24.56 +/- 1.07 0.000% * 0.2969% (0.66 0.02 0.02) = 0.000% HA GLU- 56 - HN ALA 91 30.04 +/- 2.13 0.000% * 0.3667% (0.82 0.02 0.02) = 0.000% HA ASN 76 - HN ALA 91 27.35 +/- 0.99 0.000% * 0.1535% (0.34 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 91 32.38 +/- 0.87 0.000% * 0.3125% (0.70 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 91 26.37 +/- 1.33 0.000% * 0.0716% (0.16 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 91 31.09 +/- 1.11 0.000% * 0.0631% (0.14 0.02 0.02) = 0.000% HA THR 106 - HN ALA 91 42.02 +/- 1.66 0.000% * 0.2480% (0.55 0.02 0.02) = 0.000% HA VAL 122 - HN ALA 91 63.68 +/-14.31 0.000% * 0.3868% (0.86 0.02 0.02) = 0.000% HA GLU- 107 - HN ALA 91 43.72 +/- 2.38 0.000% * 0.1681% (0.38 0.02 0.02) = 0.000% HB3 CYS 121 - HN ALA 91 61.95 +/-12.93 0.000% * 0.2969% (0.66 0.02 0.02) = 0.000% HA CYS 121 - HN ALA 91 62.09 +/-12.91 0.000% * 0.2315% (0.52 0.02 0.02) = 0.000% HA ASN 119 - HN ALA 91 59.50 +/-11.69 0.000% * 0.1681% (0.38 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 154 (1.35, 8.29, 124.59 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB ALA 11 - HN ALA 91 11.88 +/- 3.17 48.557% * 14.5732% (0.38 0.02 0.02) = 41.312% HB3 LEU 17 - HN ALA 91 13.27 +/- 1.19 24.315% * 22.9316% (0.59 0.02 0.02) = 32.552% HB3 LYS+ 20 - HN ALA 91 13.99 +/- 0.84 17.779% * 15.8925% (0.41 0.02 0.02) = 16.496% HG3 LYS+ 81 - HN ALA 91 18.08 +/- 1.59 4.262% * 27.0905% (0.70 0.02 0.02) = 6.740% HB2 ARG+ 22 - HN ALA 91 19.42 +/- 0.87 2.550% * 13.3041% (0.34 0.02 0.02) = 1.980% HG2 LYS+ 78 - HN ALA 91 19.76 +/- 0.99 2.537% * 6.2081% (0.16 0.02 0.02) = 0.920% Reference assignment not found: QB ALA 91 - HN ALA 91 Peak unassigned. Peak 155 (1.55, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.844, support = 4.22, residual support = 28.2: * HB3 LEU 90 - HN ALA 91 3.58 +/- 0.24 99.916% * 97.1534% (0.84 4.22 28.19) = 100.000% kept HB ILE 19 - HN ALA 91 14.18 +/- 1.02 0.031% * 0.2051% (0.38 0.02 0.02) = 0.000% HG LEU 17 - HN ALA 91 14.59 +/- 1.15 0.027% * 0.2236% (0.41 0.02 0.02) = 0.000% HG13 ILE 29 - HN ALA 91 18.67 +/- 1.06 0.006% * 0.4889% (0.90 0.02 0.02) = 0.000% HG12 ILE 29 - HN ALA 91 18.62 +/- 1.11 0.006% * 0.4327% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ALA 91 18.52 +/- 1.90 0.008% * 0.3025% (0.55 0.02 0.02) = 0.000% QB ALA 42 - HN ALA 91 18.93 +/- 1.12 0.005% * 0.4327% (0.79 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 91 23.26 +/- 0.68 0.001% * 0.4988% (0.91 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 91 34.32 +/- 1.34 0.000% * 0.2624% (0.48 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 156 (0.84, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.104, support = 2.0, residual support = 16.2: QD2 LEU 90 - HN ALA 91 3.71 +/- 0.79 64.217% * 32.2028% (0.18 3.47 28.19) = 57.561% kept * QD1 LEU 90 - HN ALA 91 4.61 +/- 0.83 23.893% * 63.5433% (0.31 3.98 28.19) = 42.259% QG1 VAL 94 - HN ALA 91 5.58 +/- 0.54 8.392% * 0.4562% (0.44 0.02 0.02) = 0.107% QG1 VAL 13 - HN ALA 91 11.46 +/- 3.52 2.500% * 0.7162% (0.70 0.02 0.02) = 0.050% QG2 VAL 13 - HN ALA 91 11.26 +/- 3.17 0.841% * 0.9289% (0.91 0.02 0.02) = 0.022% QD2 LEU 17 - HN ALA 91 11.13 +/- 0.99 0.145% * 0.2606% (0.25 0.02 0.02) = 0.001% QD1 ILE 29 - HN ALA 91 16.70 +/- 0.94 0.011% * 0.7162% (0.70 0.02 0.02) = 0.000% QG2 ILE 100 - HN ALA 91 23.60 +/- 0.64 0.001% * 0.2893% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ALA 91 56.56 +/-10.19 0.000% * 0.8866% (0.86 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 157 (8.24, 8.24, 124.61 ppm): 1 diagonal assignment: * HN ALA 11 - HN ALA 11 (0.06) kept Peak 158 (2.06, 8.24, 124.61 ppm): 12 chemical-shift based assignments, quality = 0.0815, support = 0.019, residual support = 0.019: HG2 GLN 16 - HN ALA 11 6.46 +/- 1.63 94.500% * 4.5588% (0.09 0.02 0.02) = 95.127% kept HB3 GLU- 54 - HN ALA 11 14.27 +/- 3.81 4.660% * 2.5299% (0.05 0.02 0.02) = 2.603% HG3 PRO 86 - HN ALA 11 20.26 +/- 3.10 0.504% * 13.1292% (0.25 0.02 0.02) = 1.461% HB2 GLU- 45 - HN ALA 11 23.43 +/- 0.76 0.091% * 14.7048% (0.28 0.02 0.02) = 0.296% HB ILE 101 - HN ALA 11 22.58 +/- 2.40 0.084% * 9.9449% (0.19 0.02 0.02) = 0.185% HB3 GLU- 75 - HN ALA 11 25.29 +/- 1.15 0.055% * 13.0272% (0.24 0.02 0.02) = 0.159% HB VAL 62 - HN ALA 11 26.11 +/- 1.31 0.043% * 11.9062% (0.22 0.02 0.02) = 0.113% HG3 GLU- 64 - HN ALA 11 25.49 +/- 2.05 0.043% * 2.8715% (0.05 0.02 0.02) = 0.027% HG2 PRO 112 - HN ALA 11 40.33 +/- 6.13 0.004% * 11.6269% (0.22 0.02 0.02) = 0.011% HB3 LYS+ 120 - HN ALA 11 51.41 +/-12.87 0.006% * 6.7408% (0.13 0.02 0.02) = 0.008% HB3 LYS+ 110 - HN ALA 11 38.40 +/- 5.52 0.005% * 6.7408% (0.13 0.02 0.02) = 0.008% HD3 LYS+ 110 - HN ALA 11 39.60 +/- 6.02 0.005% * 2.2190% (0.04 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 14 structures by 1.19 A, eliminated. Peak unassigned. Peak 161 (4.81, 8.96, 124.78 ppm): 12 chemical-shift based assignments, quality = 0.755, support = 7.37, residual support = 39.3: * O HA GLU- 18 - HN ILE 19 3.64 +/- 0.00 86.067% * 98.2588% (0.76 7.37 39.33) = 99.980% kept HA GLU- 18 - HN LEU 17 5.29 +/- 0.25 9.550% * 0.1491% (0.42 0.02 36.81) = 0.017% HA GLU- 18 - HN THR 96 8.77 +/- 0.49 0.471% * 0.2426% (0.69 0.02 0.02) = 0.001% HA ASN 15 - HN LEU 17 6.40 +/- 0.46 3.601% * 0.0209% (0.06 0.02 0.02) = 0.001% HA LEU 23 - HN THR 96 13.09 +/- 0.20 0.040% * 0.2255% (0.64 0.02 0.02) = 0.000% HB THR 39 - HN ILE 19 14.10 +/- 0.33 0.026% * 0.2614% (0.74 0.02 0.02) = 0.000% HA LEU 23 - HN ILE 19 14.08 +/- 0.17 0.026% * 0.2479% (0.70 0.02 0.02) = 0.000% HA LEU 23 - HN LEU 17 13.21 +/- 0.22 0.038% * 0.1385% (0.39 0.02 0.02) = 0.000% HA ASN 15 - HN ILE 19 10.87 +/- 0.59 0.131% * 0.0374% (0.11 0.02 0.02) = 0.000% HB THR 39 - HN THR 96 15.25 +/- 0.48 0.016% * 0.2378% (0.67 0.02 0.02) = 0.000% HA ASN 15 - HN THR 96 14.73 +/- 1.50 0.029% * 0.0340% (0.10 0.02 0.02) = 0.000% HB THR 39 - HN LEU 17 18.92 +/- 0.29 0.004% * 0.1461% (0.41 0.02 0.02) = 0.000% Distance limit 4.83 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 = 0.748, support = 6.13, residual support = 122.8: * O HB ILE 19 - HN ILE 19 2.74 +/- 0.26 81.082% * 94.1345% (0.75 6.13 122.83) = 99.950% kept HG LEU 17 - HN LEU 17 3.77 +/- 0.16 13.517% * 0.1793% (0.44 0.02 99.44) = 0.032% HG LEU 17 - HN ILE 19 4.71 +/- 0.07 3.368% * 0.3090% (0.75 0.02 20.79) = 0.014% HB ILE 19 - HN LEU 17 6.49 +/- 0.36 0.489% * 0.1781% (0.43 0.02 20.79) = 0.001% HB ILE 19 - HN THR 96 7.97 +/- 0.69 0.199% * 0.2994% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 32 - HN ILE 19 6.73 +/- 0.15 0.409% * 0.1273% (0.31 0.02 2.00) = 0.001% HG12 ILE 29 - HN ILE 19 7.71 +/- 0.36 0.191% * 0.2479% (0.60 0.02 0.02) = 0.001% HG13 ILE 29 - HN ILE 19 7.73 +/- 0.38 0.181% * 0.1878% (0.46 0.02 0.02) = 0.000% HG12 ILE 29 - HN LEU 17 7.73 +/- 0.25 0.172% * 0.1439% (0.35 0.02 38.94) = 0.000% HG13 ILE 29 - HN LEU 17 7.74 +/- 0.24 0.179% * 0.1090% (0.27 0.02 38.94) = 0.000% QB ALA 42 - HN ILE 19 10.31 +/- 0.26 0.031% * 0.2479% (0.60 0.02 0.02) = 0.000% HG LEU 17 - HN THR 96 11.25 +/- 0.35 0.020% * 0.3015% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LEU 17 8.86 +/- 0.20 0.077% * 0.0739% (0.18 0.02 2.01) = 0.000% HG12 ILE 29 - HN THR 96 11.58 +/- 0.25 0.016% * 0.2419% (0.59 0.02 0.02) = 0.000% HG13 ILE 29 - HN THR 96 11.63 +/- 0.34 0.016% * 0.1832% (0.45 0.02 0.02) = 0.000% QB ALA 42 - HN THR 96 13.62 +/- 0.47 0.006% * 0.2419% (0.59 0.02 0.02) = 0.000% HB3 LEU 90 - HN ILE 19 13.60 +/- 0.95 0.007% * 0.2249% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ILE 19 14.21 +/- 0.74 0.005% * 0.3035% (0.74 0.02 0.02) = 0.000% HB3 LEU 90 - HN LEU 17 13.06 +/- 1.22 0.009% * 0.1305% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN THR 96 15.24 +/- 0.47 0.003% * 0.2961% (0.72 0.02 0.02) = 0.000% QB ALA 42 - HN LEU 17 13.96 +/- 0.32 0.005% * 0.1439% (0.35 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 96 14.31 +/- 0.47 0.004% * 0.1471% (0.36 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 96 15.95 +/- 0.78 0.002% * 0.2194% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 96 14.97 +/- 0.54 0.004% * 0.1242% (0.30 0.02 0.02) = 0.000% QG2 THR 24 - HN ILE 19 15.54 +/- 0.26 0.003% * 0.1507% (0.37 0.02 0.02) = 0.000% QG2 THR 24 - HN LEU 17 14.70 +/- 0.30 0.004% * 0.0875% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LEU 17 19.28 +/- 0.79 0.001% * 0.1761% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ILE 19 22.75 +/- 0.57 0.000% * 0.3090% (0.75 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 96 24.65 +/- 0.65 0.000% * 0.3015% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LEU 17 24.12 +/- 0.84 0.000% * 0.1793% (0.44 0.02 0.02) = 0.000% Distance limit 5.02 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 = 0.595, support = 5.23, residual support = 104.8: * O HA ILE 19 - HN ILE 19 2.88 +/- 0.01 51.790% * 83.1161% (0.70 6.13 122.83) = 85.333% kept O HA THR 96 - HN THR 96 2.93 +/- 0.02 46.396% * 15.9386% (0.20 4.00 24.16) = 14.659% HA ILE 19 - HN THR 96 5.65 +/- 0.51 1.069% * 0.2644% (0.68 0.02 0.02) = 0.006% HA ILE 19 - HN LEU 17 6.32 +/- 0.27 0.478% * 0.1572% (0.40 0.02 20.79) = 0.001% HA THR 96 - HN ILE 19 7.63 +/- 0.55 0.167% * 0.0816% (0.21 0.02 0.02) = 0.000% HA THR 96 - HN LEU 17 8.28 +/- 0.52 0.100% * 0.0474% (0.12 0.02 0.02) = 0.000% HA ASP- 115 - HN THR 96 45.15 +/- 8.69 0.000% * 0.1507% (0.39 0.02 0.02) = 0.000% HA ASP- 115 - HN ILE 19 43.34 +/- 7.30 0.000% * 0.1544% (0.40 0.02 0.02) = 0.000% HA ASP- 115 - HN LEU 17 42.66 +/- 7.76 0.000% * 0.0896% (0.23 0.02 0.02) = 0.000% Distance limit 5.13 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) HN LEU 17 - HN LEU 17 (0.44) Peak 166 (1.13, 8.96, 124.78 ppm): 15 chemical-shift based assignments, quality = 0.293, support = 4.05, residual support = 7.94: * QB ALA 33 - HN ILE 19 4.81 +/- 0.10 81.152% * 90.4443% (0.29 4.06 7.96) = 99.835% kept HG3 LYS+ 32 - HN ILE 19 7.34 +/- 0.31 6.673% * 1.0649% (0.70 0.02 2.00) = 0.097% HG3 LYS+ 32 - HN LEU 17 7.66 +/- 0.25 5.071% * 0.5951% (0.39 0.02 2.01) = 0.041% QB ALA 33 - HN LEU 17 7.63 +/- 0.15 5.163% * 0.2490% (0.16 0.02 0.02) = 0.017% QG2 THR 79 - HN ILE 19 10.65 +/- 0.37 0.718% * 0.3301% (0.22 0.02 0.02) = 0.003% QB ALA 33 - HN THR 96 11.05 +/- 0.48 0.577% * 0.4054% (0.27 0.02 0.02) = 0.003% QG2 THR 79 - HN THR 96 11.72 +/- 0.63 0.418% * 0.3003% (0.20 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN THR 96 15.24 +/- 0.64 0.083% * 0.9687% (0.64 0.02 0.02) = 0.001% QG2 THR 61 - HN ILE 19 18.82 +/- 0.34 0.023% * 1.0649% (0.70 0.02 0.02) = 0.000% QG2 THR 79 - HN LEU 17 14.92 +/- 0.36 0.094% * 0.1845% (0.12 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 96 20.59 +/- 0.55 0.013% * 0.9687% (0.64 0.02 0.02) = 0.000% QG2 THR 61 - HN LEU 17 20.57 +/- 0.36 0.013% * 0.5951% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN THR 96 39.78 +/- 5.48 0.000% * 1.0425% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ILE 19 38.29 +/- 4.21 0.000% * 1.1459% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LEU 17 37.93 +/- 4.66 0.000% * 0.6404% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.67, 8.96, 124.78 ppm): 21 chemical-shift based assignments, quality = 0.215, support = 3.77, residual support = 71.9: HG12 ILE 19 - HN ILE 19 2.41 +/- 0.87 54.078% * 52.2433% (0.37 6.45 122.83) = 58.498% kept * QD1 ILE 19 - HN ILE 19 2.28 +/- 0.58 44.956% * 44.5827% (0.28 7.14 122.83) = 41.500% QG2 VAL 94 - HN THR 96 4.24 +/- 0.25 0.440% * 0.1455% (0.33 0.02 0.02) = 0.001% QG2 VAL 94 - HN LEU 17 4.84 +/- 0.66 0.276% * 0.0866% (0.20 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 19 5.14 +/- 0.60 0.156% * 0.1492% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 96 6.99 +/- 0.89 0.026% * 0.1218% (0.28 0.02 0.02) = 0.000% QD1 ILE 19 - HN LEU 17 6.50 +/- 0.43 0.035% * 0.0725% (0.16 0.02 20.79) = 0.000% HG12 ILE 19 - HN LEU 17 7.35 +/- 0.99 0.019% * 0.0940% (0.21 0.02 20.79) = 0.000% HG12 ILE 19 - HN THR 96 8.39 +/- 0.50 0.008% * 0.1580% (0.36 0.02 0.02) = 0.000% QG2 ILE 68 - HN THR 96 8.70 +/- 0.38 0.006% * 0.1455% (0.33 0.02 0.02) = 0.000% QG2 ILE 48 - HN ILE 19 14.91 +/- 0.33 0.000% * 0.3173% (0.72 0.02 0.02) = 0.000% QG2 ILE 68 - HN ILE 19 13.66 +/- 0.37 0.000% * 0.1492% (0.34 0.02 0.02) = 0.000% QG1 VAL 62 - HN ILE 19 16.12 +/- 1.00 0.000% * 0.3147% (0.71 0.02 0.02) = 0.000% QG1 VAL 62 - HN THR 96 16.80 +/- 1.06 0.000% * 0.3071% (0.70 0.02 0.02) = 0.000% QG2 ILE 48 - HN LEU 17 16.09 +/- 0.37 0.000% * 0.1841% (0.42 0.02 0.02) = 0.000% QG2 ILE 48 - HN THR 96 17.86 +/- 0.47 0.000% * 0.3096% (0.70 0.02 0.02) = 0.000% QG2 ILE 68 - HN LEU 17 15.17 +/- 0.35 0.000% * 0.0866% (0.20 0.02 0.02) = 0.000% QG2 ILE 101 - HN THR 96 16.95 +/- 0.22 0.000% * 0.1335% (0.30 0.02 0.02) = 0.000% QG2 ILE 101 - HN ILE 19 17.40 +/- 0.26 0.000% * 0.1368% (0.31 0.02 0.02) = 0.000% QG1 VAL 62 - HN LEU 17 18.76 +/- 0.99 0.000% * 0.1826% (0.41 0.02 0.02) = 0.000% QG2 ILE 101 - HN LEU 17 17.67 +/- 0.28 0.000% * 0.0794% (0.18 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 0.697, support = 6.46, residual support = 39.3: * HB2 GLU- 18 - HN ILE 19 3.08 +/- 0.51 88.842% * 91.5253% (0.70 6.46 39.33) = 99.977% kept HB3 GLU- 10 - HN LEU 17 5.91 +/- 1.35 5.322% * 0.1545% (0.38 0.02 6.68) = 0.010% HB3 PRO 31 - HN LEU 17 5.58 +/- 0.40 3.455% * 0.1644% (0.40 0.02 3.48) = 0.007% HB2 GLU- 18 - HN LEU 17 6.86 +/- 0.43 0.831% * 0.1644% (0.40 0.02 36.81) = 0.002% HB3 PRO 31 - HN ILE 19 8.12 +/- 0.11 0.346% * 0.2834% (0.70 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN LEU 17 8.51 +/- 1.45 0.573% * 0.1488% (0.37 0.02 0.02) = 0.001% HB3 GLU- 10 - HN ILE 19 9.58 +/- 1.93 0.229% * 0.2663% (0.65 0.02 0.02) = 0.001% HB2 GLU- 18 - HN THR 96 9.34 +/- 0.55 0.174% * 0.2765% (0.68 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN ILE 19 12.06 +/- 2.20 0.067% * 0.2565% (0.63 0.02 0.02) = 0.000% HB3 GLU- 10 - HN THR 96 14.37 +/- 2.42 0.018% * 0.2599% (0.64 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN THR 96 15.38 +/- 2.54 0.011% * 0.2502% (0.62 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LEU 17 13.64 +/- 0.75 0.017% * 0.1361% (0.33 0.02 0.02) = 0.000% HB3 PRO 31 - HN THR 96 15.20 +/- 0.39 0.008% * 0.2765% (0.68 0.02 0.02) = 0.000% HG3 PRO 86 - HN ILE 19 11.90 +/- 0.80 0.042% * 0.0416% (0.10 0.02 0.02) = 0.000% HB3 GLU- 75 - HN THR 96 14.48 +/- 0.52 0.011% * 0.1166% (0.29 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ILE 19 16.65 +/- 0.48 0.005% * 0.2346% (0.58 0.02 0.02) = 0.000% HG3 PRO 86 - HN THR 96 12.98 +/- 0.69 0.023% * 0.0405% (0.10 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ILE 19 15.79 +/- 0.36 0.006% * 0.1195% (0.29 0.02 0.02) = 0.000% HB3 GLU- 54 - HN THR 96 18.06 +/- 0.78 0.003% * 0.2289% (0.56 0.02 0.02) = 0.000% HB3 GLU- 64 - HN ILE 19 20.83 +/- 0.52 0.001% * 0.2663% (0.65 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ILE 19 20.51 +/- 0.85 0.001% * 0.2230% (0.55 0.02 0.02) = 0.000% HB3 GLU- 64 - HN THR 96 21.36 +/- 0.51 0.001% * 0.2599% (0.64 0.02 0.02) = 0.000% HG3 GLU- 64 - HN THR 96 20.95 +/- 0.99 0.001% * 0.2175% (0.53 0.02 0.02) = 0.000% HG3 PRO 86 - HN LEU 17 15.77 +/- 0.77 0.008% * 0.0241% (0.06 0.02 0.02) = 0.000% HB3 GLU- 64 - HN LEU 17 22.39 +/- 0.56 0.001% * 0.1545% (0.38 0.02 0.02) = 0.000% HG3 GLU- 64 - HN LEU 17 21.67 +/- 0.89 0.001% * 0.1294% (0.32 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LEU 17 19.60 +/- 0.37 0.002% * 0.0693% (0.17 0.02 0.02) = 0.000% HB3 GLU- 107 - HN THR 96 32.66 +/- 3.10 0.000% * 0.2989% (0.73 0.02 0.02) = 0.000% HB3 GLU- 107 - HN ILE 19 32.59 +/- 2.80 0.000% * 0.3064% (0.75 0.02 0.02) = 0.000% HG2 PRO 116 - HN THR 96 46.90 +/- 9.86 0.000% * 0.2996% (0.74 0.02 0.02) = 0.000% HG3 PRO 112 - HN THR 96 39.92 +/- 6.25 0.000% * 0.2687% (0.66 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LEU 17 32.93 +/- 2.94 0.000% * 0.1777% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN THR 96 37.51 +/- 4.70 0.000% * 0.1232% (0.30 0.02 0.02) = 0.000% HG3 PRO 112 - HN ILE 19 38.65 +/- 5.43 0.000% * 0.2754% (0.68 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 96 40.25 +/- 6.27 0.000% * 0.1762% (0.43 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 96 51.03 +/-12.03 0.000% * 0.2502% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN ILE 19 36.66 +/- 4.38 0.000% * 0.1262% (0.31 0.02 0.02) = 0.000% HG2 PRO 116 - HN ILE 19 45.05 +/- 8.48 0.000% * 0.3070% (0.75 0.02 0.02) = 0.000% HG3 PRO 112 - HN LEU 17 38.43 +/- 5.70 0.000% * 0.1598% (0.39 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 19 38.85 +/- 5.21 0.000% * 0.1806% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN LEU 17 36.45 +/- 4.64 0.000% * 0.0732% (0.18 0.02 0.02) = 0.000% HB3 MET 118 - HN ILE 19 49.11 +/-10.45 0.000% * 0.2565% (0.63 0.02 0.02) = 0.000% HG2 PRO 116 - HN LEU 17 44.23 +/- 8.91 0.000% * 0.1781% (0.44 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 17 38.60 +/- 5.48 0.000% * 0.1048% (0.26 0.02 0.02) = 0.000% HB3 MET 118 - HN LEU 17 48.27 +/-10.99 0.000% * 0.1488% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 169 (7.20, 7.21, 124.79 ppm): 1 diagonal assignment: * HN TRP 51 - HN TRP 51 (0.92) kept Peak 170 (3.69, 7.21, 124.79 ppm): 3 chemical-shift based assignments, quality = 0.683, support = 4.04, residual support = 41.9: * O HB2 TRP 51 - HN TRP 51 2.44 +/- 0.11 99.999% * 99.3221% (0.68 4.04 41.92) = 100.000% kept HB3 SER 69 - HN TRP 51 17.99 +/- 0.53 0.001% * 0.2440% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN TRP 51 20.20 +/- 0.58 0.000% * 0.4339% (0.60 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 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 18.85 +/- 2.04 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Reference assignment not found: HB3 TRP 51 - HN TRP 51 Distance limit 4.36 A violated in 20 structures by 14.49 A, eliminated. Peak unassigned. Peak 172 (8.33, 7.21, 124.79 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 4.03, residual support = 11.4: * T HN GLU- 50 - HN TRP 51 3.47 +/- 0.35 99.942% * 98.4103% (0.96 4.03 11.43) = 100.000% kept HN VAL 99 - HN TRP 51 12.80 +/- 0.29 0.045% * 0.2082% (0.41 0.02 1.50) = 0.000% HN ALA 103 - HN TRP 51 18.49 +/- 0.54 0.005% * 0.2082% (0.41 0.02 0.02) = 0.000% HN ASN 76 - HN TRP 51 21.24 +/- 0.41 0.002% * 0.3871% (0.76 0.02 0.02) = 0.000% HN GLU- 109 - HN TRP 51 23.88 +/- 4.41 0.002% * 0.2465% (0.48 0.02 0.02) = 0.000% HN LYS+ 108 - HN TRP 51 23.07 +/- 4.51 0.003% * 0.1002% (0.20 0.02 0.02) = 0.000% HN GLY 114 - HN TRP 51 30.01 +/- 5.37 0.001% * 0.4394% (0.86 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 173 (4.38, 7.21, 124.79 ppm): 14 chemical-shift based assignments, quality = 0.76, support = 4.51, residual support = 41.9: * O HA TRP 51 - HN TRP 51 2.93 +/- 0.03 99.390% * 95.4413% (0.76 4.51 41.92) = 99.998% kept HA ASN 57 - HN TRP 51 9.17 +/- 2.24 0.487% * 0.3800% (0.68 0.02 0.02) = 0.002% HA LYS+ 60 - HN TRP 51 10.33 +/- 0.53 0.054% * 0.4430% (0.80 0.02 0.02) = 0.000% HA SER 27 - HN TRP 51 12.27 +/- 0.52 0.019% * 0.5107% (0.92 0.02 0.02) = 0.000% HA2 GLY 26 - HN TRP 51 12.85 +/- 2.48 0.035% * 0.2274% (0.41 0.02 0.02) = 0.000% HB THR 61 - HN TRP 51 13.81 +/- 0.82 0.010% * 0.2911% (0.52 0.02 0.02) = 0.000% HA PRO 104 - HN TRP 51 18.60 +/- 2.08 0.002% * 0.2911% (0.52 0.02 0.02) = 0.000% HA THR 95 - HN TRP 51 18.84 +/- 0.34 0.001% * 0.3579% (0.64 0.02 0.02) = 0.000% HA ALA 37 - HN TRP 51 20.86 +/- 0.38 0.001% * 0.4962% (0.89 0.02 0.02) = 0.000% HA SER 88 - HN TRP 51 23.58 +/- 1.93 0.000% * 0.5423% (0.98 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 51 26.85 +/- 0.80 0.000% * 0.5532% (1.00 0.02 0.02) = 0.000% HA PRO 112 - HN TRP 51 28.07 +/- 5.53 0.000% * 0.1887% (0.34 0.02 0.02) = 0.000% HA PRO 86 - HN TRP 51 22.89 +/- 1.13 0.000% * 0.1232% (0.22 0.02 0.02) = 0.000% HA PRO 116 - HN TRP 51 34.39 +/- 6.64 0.000% * 0.1538% (0.28 0.02 0.02) = 0.000% Distance limit 4.93 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 = 0.373, support = 3.39, residual support = 11.4: * HG3 GLU- 50 - HN TRP 51 4.70 +/- 0.32 97.991% * 94.5429% (0.37 3.39 11.43) = 99.970% kept HG3 GLU- 56 - HN TRP 51 10.03 +/- 1.46 1.824% * 1.4567% (0.98 0.02 0.02) = 0.029% HB2 GLU- 64 - HN TRP 51 14.20 +/- 0.60 0.142% * 0.7819% (0.52 0.02 0.02) = 0.001% HB2 TYR 83 - HN TRP 51 18.19 +/- 0.68 0.032% * 1.1900% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN TRP 51 27.86 +/- 5.53 0.006% * 1.2465% (0.83 0.02 0.02) = 0.000% HB3 PRO 86 - HN TRP 51 24.99 +/- 1.26 0.005% * 0.7819% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.47, 7.21, 124.79 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 3.32, residual support = 41.9: * HE3 TRP 51 - HN TRP 51 3.93 +/- 0.19 100.000% *100.0000% (0.37 3.32 41.92) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 176 (3.40, 7.21, 124.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA ILE 48 - HN TRP 51 Peak unassigned. Peak 178 (4.94, 9.47, 124.72 ppm): 4 chemical-shift based assignments, quality = 0.497, support = 1.65, residual support = 14.3: * O HA HIS+ 98 - HN HIS+ 98 2.85 +/- 0.01 17.677% * 84.5207% (0.89 2.94 25.50) = 56.020% kept O HA MET 97 - HN HIS+ 98 2.20 +/- 0.00 82.318% * 14.2496% (0.22 2.00 4.13) = 43.980% HA ILE 101 - HN HIS+ 98 11.39 +/- 0.12 0.004% * 0.6387% (0.99 0.02 0.02) = 0.000% HA ALA 33 - HN HIS+ 98 15.13 +/- 0.32 0.001% * 0.5909% (0.91 0.02 0.02) = 0.000% Distance limit 5.19 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 = 0.919, support = 2.8, residual support = 25.5: * O HB2 HIS+ 98 - HN HIS+ 98 3.29 +/- 0.47 99.984% * 97.6687% (0.92 2.80 25.50) = 100.000% kept HB3 ASN 57 - HN HIS+ 98 18.14 +/- 2.48 0.008% * 0.7491% (0.99 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN HIS+ 98 17.43 +/- 0.82 0.006% * 0.7558% (1.00 0.02 0.02) = 0.000% HE3 LYS+ 60 - HN HIS+ 98 20.61 +/- 1.30 0.002% * 0.3679% (0.48 0.02 0.02) = 0.000% HB2 CYS 121 - HN HIS+ 98 50.61 +/-12.72 0.000% * 0.4584% (0.60 0.02 0.02) = 0.000% Distance limit 5.35 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 = 0.408, support = 3.99, residual support = 47.6: * HB ILE 68 - HN HIS+ 98 3.63 +/- 0.32 70.595% * 93.8280% (0.41 4.00 47.72) = 99.704% kept HG2 ARG+ 22 - HN HIS+ 98 5.59 +/- 0.99 10.619% * 1.1386% (0.99 0.02 16.44) = 0.182% HB3 MET 97 - HN HIS+ 98 4.62 +/- 0.05 16.944% * 0.3893% (0.34 0.02 4.13) = 0.099% HB ILE 100 - HN HIS+ 98 7.68 +/- 0.59 0.889% * 0.5116% (0.45 0.02 1.00) = 0.007% HB3 LYS+ 66 - HN HIS+ 98 8.36 +/- 0.41 0.478% * 0.5555% (0.48 0.02 0.02) = 0.004% HG LEU 23 - HN HIS+ 98 9.55 +/- 0.38 0.218% * 0.6004% (0.52 0.02 0.02) = 0.002% HG LEU 43 - HN HIS+ 98 10.51 +/- 0.83 0.143% * 0.4691% (0.41 0.02 0.02) = 0.001% HG12 ILE 101 - HN HIS+ 98 12.62 +/- 0.20 0.041% * 0.5116% (0.45 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN HIS+ 98 15.22 +/- 0.92 0.015% * 0.7839% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN HIS+ 98 12.64 +/- 0.73 0.047% * 0.2258% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN HIS+ 98 16.47 +/- 0.31 0.008% * 0.1999% (0.17 0.02 0.02) = 0.000% HB3 MET 126 - HN HIS+ 98 63.22 +/-17.99 0.001% * 0.3173% (0.28 0.02 0.02) = 0.000% HB VAL 122 - HN HIS+ 98 53.63 +/-14.00 0.000% * 0.4691% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.16, residual support = 47.7: * T HN ILE 68 - HN HIS+ 98 3.16 +/- 0.38 99.997% * 99.6327% (0.94 4.16 47.72) = 100.000% kept HN ASP- 36 - HN HIS+ 98 18.50 +/- 0.33 0.003% * 0.3673% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 182 (3.13, 9.47, 124.72 ppm): 5 chemical-shift based assignments, quality = 0.644, support = 2.8, residual support = 25.5: * O HB3 HIS+ 98 - HN HIS+ 98 2.46 +/- 0.27 99.988% * 96.4887% (0.64 2.80 25.50) = 100.000% kept HE3 LYS+ 72 - HN HIS+ 98 11.85 +/- 0.83 0.009% * 1.0561% (0.99 0.02 0.02) = 0.000% HB3 ASP- 25 - HN HIS+ 98 14.87 +/- 0.85 0.003% * 0.3289% (0.31 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN HIS+ 98 29.32 +/- 3.98 0.000% * 1.0631% (0.99 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN HIS+ 98 45.20 +/-10.82 0.000% * 1.0631% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.80, 9.47, 124.72 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 0.0187, residual support = 0.0187: HA LEU 23 - HN HIS+ 98 8.22 +/- 0.22 91.567% * 35.1234% (0.99 0.02 0.02) = 93.715% kept HA GLU- 18 - HN HIS+ 98 13.64 +/- 0.33 4.516% * 28.1872% (0.80 0.02 0.02) = 3.709% HB THR 39 - HN HIS+ 98 14.65 +/- 0.31 2.925% * 26.9020% (0.76 0.02 0.02) = 2.293% HA ASN 15 - HN HIS+ 98 18.15 +/- 1.27 0.992% * 9.7873% (0.28 0.02 0.02) = 0.283% Distance limit 5.50 A violated in 20 structures by 2.72 A, eliminated. Peak unassigned. Peak 184 (0.70, 9.47, 124.72 ppm): 10 chemical-shift based assignments, quality = 0.519, support = 0.977, residual support = 31.1: * QG2 ILE 68 - HN HIS+ 98 4.42 +/- 0.26 45.484% * 61.2688% (0.80 1.50 47.72) = 65.104% kept QG2 THR 96 - HN HIS+ 98 4.41 +/- 0.13 45.633% * 32.6438% (0.83 0.77 0.29) = 34.801% HG LEU 74 - HN HIS+ 98 6.21 +/- 0.61 6.952% * 0.3480% (0.34 0.02 0.02) = 0.057% QG2 VAL 94 - HN HIS+ 98 8.74 +/- 0.28 0.771% * 0.8169% (0.80 0.02 0.02) = 0.015% QD1 ILE 19 - HN HIS+ 98 9.69 +/- 0.55 0.425% * 0.8850% (0.86 0.02 0.02) = 0.009% QG1 VAL 65 - HN HIS+ 98 10.25 +/- 0.57 0.311% * 0.9846% (0.96 0.02 0.02) = 0.007% HG12 ILE 19 - HN HIS+ 98 11.15 +/- 0.68 0.189% * 0.7797% (0.76 0.02 0.02) = 0.003% QG2 ILE 101 - HN HIS+ 98 11.79 +/- 0.14 0.123% * 1.0008% (0.98 0.02 0.02) = 0.003% QG2 ILE 48 - HN HIS+ 98 14.58 +/- 0.38 0.035% * 0.9888% (0.96 0.02 0.02) = 0.001% QG1 VAL 62 - HN HIS+ 98 13.16 +/- 1.05 0.077% * 0.2837% (0.28 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 186 (3.91, 8.93, 124.84 ppm): 8 chemical-shift based assignments, quality = 0.519, support = 3.3, residual support = 24.2: * O HB THR 96 - HN THR 96 2.51 +/- 0.06 99.968% * 98.4794% (0.52 3.30 24.16) = 100.000% kept HD2 PRO 86 - HN THR 96 11.77 +/- 0.52 0.010% * 0.1824% (0.16 0.02 0.02) = 0.000% HB THR 96 - HN LEU 17 10.89 +/- 0.69 0.016% * 0.0917% (0.08 0.02 0.02) = 0.000% HB2 SER 77 - HN THR 96 16.54 +/- 0.62 0.001% * 0.9137% (0.79 0.02 0.02) = 0.000% HD2 PRO 86 - HN LEU 17 13.76 +/- 0.83 0.004% * 0.0281% (0.02 0.02 0.02) = 0.000% HB2 SER 77 - HN LEU 17 24.17 +/- 0.38 0.000% * 0.1405% (0.12 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 96 45.78 +/- 8.97 0.000% * 0.1422% (0.12 0.02 0.02) = 0.000% HD2 PRO 116 - HN LEU 17 43.21 +/- 7.99 0.000% * 0.0219% (0.02 0.02 0.02) = 0.000% Distance limit 4.59 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) Peak 188 (1.08, 8.93, 124.84 ppm): 4 chemical-shift based assignments, quality = 0.795, support = 4.75, residual support = 16.8: * QG2 THR 95 - HN THR 96 3.00 +/- 0.19 99.691% * 99.7842% (0.79 4.75 16.77) = 100.000% kept QG2 THR 95 - HN LEU 17 8.28 +/- 0.43 0.271% * 0.0647% (0.12 0.02 0.02) = 0.000% QG2 THR 79 - HN THR 96 11.72 +/- 0.63 0.030% * 0.1309% (0.25 0.02 0.02) = 0.000% QG2 THR 79 - HN LEU 17 14.92 +/- 0.36 0.007% * 0.0201% (0.04 0.02 0.02) = 0.000% Distance limit 4.88 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 = 0.519, support = 4.0, residual support = 24.2: * O HA THR 96 - HN THR 96 2.93 +/- 0.02 96.565% * 98.6383% (0.52 4.00 24.16) = 99.989% kept HA ILE 19 - HN THR 96 5.65 +/- 0.51 2.234% * 0.4313% (0.45 0.02 0.02) = 0.010% HA ILE 19 - HN LEU 17 6.32 +/- 0.27 0.994% * 0.0663% (0.07 0.02 20.79) = 0.001% HA THR 96 - HN LEU 17 8.28 +/- 0.52 0.208% * 0.0758% (0.08 0.02 0.02) = 0.000% HA ASP- 115 - HN THR 96 45.15 +/- 8.69 0.000% * 0.6832% (0.72 0.02 0.02) = 0.000% HA ASP- 115 - HN LEU 17 42.66 +/- 7.76 0.000% * 0.1051% (0.11 0.02 0.02) = 0.000% Distance limit 5.48 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 = 0.8, support = 3.75, residual support = 24.1: * QG2 THR 96 - HN THR 96 3.78 +/- 0.05 51.121% * 96.3175% (0.80 3.76 24.16) = 99.845% kept QG2 VAL 94 - HN THR 96 4.24 +/- 0.25 26.402% * 0.2298% (0.36 0.02 0.02) = 0.123% QG2 VAL 94 - HN LEU 17 4.84 +/- 0.66 14.997% * 0.0353% (0.06 0.02 0.02) = 0.011% QD1 ILE 19 - HN THR 96 6.99 +/- 0.89 1.827% * 0.2696% (0.42 0.02 0.02) = 0.010% HG LEU 74 - HN THR 96 8.83 +/- 0.66 0.370% * 0.3520% (0.55 0.02 0.02) = 0.003% HG12 ILE 19 - HN THR 96 8.39 +/- 0.50 0.470% * 0.2107% (0.33 0.02 0.02) = 0.002% QD1 ILE 19 - HN LEU 17 6.50 +/- 0.43 2.141% * 0.0415% (0.06 0.02 20.79) = 0.002% QG2 ILE 68 - HN THR 96 8.70 +/- 0.38 0.370% * 0.2298% (0.36 0.02 0.02) = 0.002% HG12 ILE 19 - HN LEU 17 7.35 +/- 0.99 1.323% * 0.0324% (0.05 0.02 20.79) = 0.001% QG2 THR 96 - HN LEU 17 8.32 +/- 0.57 0.490% * 0.0788% (0.12 0.02 0.02) = 0.001% QG1 VAL 40 - HN THR 96 9.88 +/- 0.63 0.178% * 0.1425% (0.22 0.02 0.02) = 0.001% QD1 ILE 68 - HN THR 96 10.47 +/- 0.63 0.130% * 0.1278% (0.20 0.02 0.02) = 0.000% QG1 VAL 65 - HN THR 96 14.38 +/- 0.64 0.018% * 0.4848% (0.76 0.02 0.02) = 0.000% QG2 VAL 65 - HN THR 96 12.42 +/- 0.41 0.042% * 0.1014% (0.16 0.02 0.02) = 0.000% QG2 ILE 101 - HN THR 96 16.95 +/- 0.22 0.006% * 0.5062% (0.79 0.02 0.02) = 0.000% QG2 ILE 48 - HN THR 96 17.86 +/- 0.47 0.005% * 0.4686% (0.73 0.02 0.02) = 0.000% QG1 VAL 65 - HN LEU 17 15.05 +/- 0.33 0.013% * 0.0746% (0.12 0.02 0.02) = 0.000% QG2 ILE 48 - HN LEU 17 16.09 +/- 0.37 0.009% * 0.0721% (0.11 0.02 0.02) = 0.000% HG LEU 74 - HN LEU 17 15.57 +/- 0.82 0.011% * 0.0541% (0.08 0.02 0.02) = 0.000% QG1 VAL 40 - HN LEU 17 13.91 +/- 0.71 0.021% * 0.0219% (0.03 0.02 0.02) = 0.000% QG2 ILE 68 - HN LEU 17 15.17 +/- 0.35 0.013% * 0.0353% (0.06 0.02 0.02) = 0.000% QG2 VAL 65 - HN LEU 17 13.35 +/- 0.26 0.027% * 0.0156% (0.02 0.02 0.02) = 0.000% QG2 ILE 101 - HN LEU 17 17.67 +/- 0.28 0.005% * 0.0779% (0.12 0.02 0.02) = 0.000% QD1 ILE 68 - HN LEU 17 15.53 +/- 0.81 0.012% * 0.0197% (0.03 0.02 0.02) = 0.000% Distance limit 5.42 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 = 0.329, support = 3.15, residual support = 9.99: HB3 MET 97 - HN THR 96 5.26 +/- 0.12 84.953% * 91.1588% (0.33 3.16 10.00) = 99.880% kept HG2 ARG+ 22 - HN THR 96 10.03 +/- 1.49 3.697% * 1.3765% (0.79 0.02 4.49) = 0.066% HG3 ARG+ 84 - HN THR 96 10.83 +/- 0.60 1.219% * 1.0732% (0.61 0.02 0.02) = 0.017% HB ILE 68 - HN THR 96 9.85 +/- 0.46 2.039% * 0.4790% (0.27 0.02 0.02) = 0.013% HG LEU 43 - HN THR 96 10.96 +/- 0.82 1.147% * 0.4790% (0.27 0.02 0.02) = 0.007% HG3 LYS+ 78 - HN THR 96 11.28 +/- 0.62 0.929% * 0.2167% (0.12 0.02 0.02) = 0.003% HG LEU 23 - HN THR 96 13.43 +/- 0.40 0.315% * 0.6296% (0.36 0.02 0.02) = 0.003% HB3 MET 97 - HN LEU 17 9.82 +/- 0.34 2.077% * 0.0888% (0.05 0.02 0.02) = 0.002% HB ILE 100 - HN THR 96 14.38 +/- 0.62 0.212% * 0.7388% (0.42 0.02 0.02) = 0.002% HB3 LYS+ 66 - HN THR 96 14.68 +/- 0.45 0.183% * 0.7951% (0.45 0.02 0.02) = 0.002% HG2 ARG+ 22 - HN LEU 17 12.35 +/- 0.92 0.588% * 0.2117% (0.12 0.02 0.02) = 0.002% HG3 ARG+ 84 - HN LEU 17 12.38 +/- 0.95 0.634% * 0.1651% (0.09 0.02 0.36) = 0.001% HG LEU 23 - HN LEU 17 11.71 +/- 0.98 0.823% * 0.0968% (0.06 0.02 0.02) = 0.001% HB3 LYS+ 81 - HN THR 96 13.90 +/- 0.44 0.253% * 0.3127% (0.18 0.02 0.02) = 0.001% HG LEU 43 - HN LEU 17 12.35 +/- 0.83 0.563% * 0.0737% (0.04 0.02 0.02) = 0.001% HG12 ILE 101 - HN THR 96 18.52 +/- 0.27 0.045% * 0.5271% (0.30 0.02 0.02) = 0.000% HB ILE 68 - HN LEU 17 16.46 +/- 0.39 0.091% * 0.0737% (0.04 0.02 0.02) = 0.000% HB ILE 100 - HN LEU 17 18.47 +/- 0.57 0.046% * 0.1136% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LEU 17 19.33 +/- 0.28 0.035% * 0.1223% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN LEU 17 17.09 +/- 0.60 0.076% * 0.0481% (0.03 0.02 0.02) = 0.000% HG12 ILE 101 - HN LEU 17 19.44 +/- 0.26 0.033% * 0.0811% (0.05 0.02 0.02) = 0.000% HB3 MET 126 - HN THR 96 67.00 +/-18.51 0.003% * 0.4790% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LEU 17 19.09 +/- 0.89 0.040% * 0.0333% (0.02 0.02 0.02) = 0.000% HB VAL 122 - HN THR 96 57.80 +/-14.31 0.000% * 0.4790% (0.27 0.02 0.02) = 0.000% HB3 MET 126 - HN LEU 17 64.54 +/-15.91 0.000% * 0.0737% (0.04 0.02 0.02) = 0.000% HB VAL 122 - HN LEU 17 55.07 +/-12.86 0.000% * 0.0737% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 193 (4.21, 8.22, 124.48 ppm): 9 chemical-shift based assignments, quality = 0.241, support = 2.07, residual support = 5.7: * O HA GLU- 10 - HN ALA 11 2.26 +/- 0.05 98.720% * 85.0076% (0.24 2.07 5.70) = 99.953% kept HA GLU- 12 - HN ALA 11 4.96 +/- 0.67 1.271% * 3.1134% (0.92 0.02 4.25) = 0.047% HA GLU- 54 - HN ALA 11 14.85 +/- 4.23 0.008% * 0.8207% (0.24 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 11 18.99 +/- 1.40 0.000% * 2.0701% (0.61 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 11 21.90 +/- 2.42 0.000% * 2.9517% (0.87 0.02 0.02) = 0.000% HA SER 49 - HN ALA 11 19.39 +/- 1.83 0.000% * 1.6020% (0.47 0.02 0.02) = 0.000% HA ALA 42 - HN ALA 11 22.64 +/- 0.72 0.000% * 1.3531% (0.40 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 11 36.86 +/- 4.52 0.000% * 2.2608% (0.67 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 11 36.54 +/- 4.51 0.000% * 0.8207% (0.24 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.222, support = 0.0165, residual support = 0.0165: HB3 LEU 17 - HN ALA 11 7.58 +/- 0.77 85.478% * 14.0212% (0.27 0.02 0.02) = 82.637% kept HB2 ARG+ 22 - HN ALA 11 14.84 +/- 2.56 3.435% * 38.5393% (0.74 0.02 0.02) = 9.127% HB3 LYS+ 20 - HN ALA 11 12.45 +/- 1.66 8.511% * 7.7810% (0.15 0.02 0.02) = 4.566% QG2 THR 46 - HN ALA 11 13.86 +/- 0.50 2.474% * 20.7320% (0.40 0.02 0.02) = 3.537% HG3 LYS+ 81 - HN ALA 11 23.63 +/- 2.19 0.102% * 18.9266% (0.36 0.02 0.02) = 0.133% Distance limit 4.41 A violated in 20 structures by 3.17 A, eliminated. Peak unassigned. Peak 196 (4.78, 8.22, 124.48 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 0.237, residual support = 0.237: HA ASN 15 - HN ALA 11 4.97 +/- 1.42 99.662% * 97.9226% (0.96 0.24 0.24) = 99.993% kept HA LEU 23 - HN ALA 11 16.79 +/- 2.63 0.338% * 2.0774% (0.24 0.02 0.02) = 0.007% Distance limit 5.36 A violated in 7 structures by 0.38 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 197 (1.99, 8.22, 124.48 ppm): 14 chemical-shift based assignments, quality = 0.35, support = 0.0161, residual support = 0.0161: HB2 HIS+ 14 - HN ALA 11 8.25 +/- 1.58 78.900% * 6.8497% (0.43 0.02 0.02) = 80.554% kept HB2 GLU- 18 - HN ALA 11 12.10 +/- 2.30 17.591% * 5.2115% (0.33 0.02 0.02) = 13.665% HB3 GLU- 56 - HN ALA 11 19.54 +/- 4.06 2.569% * 11.0942% (0.70 0.02 0.02) = 4.248% HB2 PRO 86 - HN ALA 11 20.26 +/- 3.15 0.615% * 13.7019% (0.87 0.02 0.02) = 1.257% HB VAL 73 - HN ALA 11 26.78 +/- 1.69 0.079% * 8.0381% (0.51 0.02 0.02) = 0.095% HG3 PRO 104 - HN ALA 11 32.79 +/- 2.91 0.037% * 9.2666% (0.59 0.02 0.02) = 0.051% HB3 GLU- 75 - HN ALA 11 25.29 +/- 1.15 0.112% * 2.7047% (0.17 0.02 0.02) = 0.045% HB2 LYS+ 108 - HN ALA 11 36.79 +/- 4.68 0.015% * 15.1429% (0.96 0.02 0.02) = 0.033% HG2 PRO 112 - HN ALA 11 40.33 +/- 6.13 0.013% * 7.6981% (0.49 0.02 0.02) = 0.014% HG3 PRO 112 - HN ALA 11 40.24 +/- 6.38 0.014% * 5.7340% (0.36 0.02 0.02) = 0.012% HB3 GLU- 109 - HN ALA 11 36.79 +/- 4.88 0.022% * 2.6757% (0.17 0.02 0.02) = 0.009% HB3 MET 118 - HN ALA 11 48.86 +/-11.21 0.008% * 6.8497% (0.43 0.02 0.02) = 0.009% HB3 GLU- 107 - HN ALA 11 35.75 +/- 4.05 0.018% * 2.3573% (0.15 0.02 0.02) = 0.006% HG2 PRO 116 - HN ALA 11 45.02 +/- 9.65 0.009% * 2.6757% (0.17 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 19 structures by 2.75 A, eliminated. Peak unassigned. Peak 198 (3.96, 8.22, 124.48 ppm): 3 chemical-shift based assignments, quality = 0.197, support = 0.0183, residual support = 0.0183: HA1 GLY 92 - HN ALA 11 13.07 +/- 3.03 96.216% * 15.9519% (0.22 0.02 0.02) = 91.385% kept HA LEU 74 - HN ALA 11 24.39 +/- 1.57 3.546% * 37.6969% (0.51 0.02 0.02) = 7.960% HA1 GLY 114 - HN ALA 11 42.72 +/- 7.03 0.237% * 46.3511% (0.63 0.02 0.02) = 0.655% Distance limit 5.50 A violated in 20 structures by 7.57 A, eliminated. Peak unassigned. Peak 199 (4.54, 8.49, 124.44 ppm): 12 chemical-shift based assignments, quality = 0.67, support = 6.03, residual support = 36.8: * O HA LEU 17 - HN GLU- 18 2.27 +/- 0.03 81.685% * 98.2157% (0.67 6.04 36.81) = 99.919% kept HA LEU 17 - HN GLU- 10 4.60 +/- 1.71 18.306% * 0.3533% (0.73 0.02 6.68) = 0.081% HA ALA 103 - HN GLU- 107 11.63 +/- 0.37 0.005% * 0.0855% (0.18 0.02 0.02) = 0.000% HB THR 46 - HN GLU- 18 13.38 +/- 0.43 0.002% * 0.1462% (0.30 0.02 0.02) = 0.000% HB THR 46 - HN GLU- 10 14.77 +/- 0.61 0.001% * 0.1587% (0.33 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 10 15.10 +/- 2.26 0.002% * 0.0653% (0.13 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 18 19.52 +/- 0.69 0.000% * 0.0601% (0.12 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 10 27.77 +/- 1.59 0.000% * 0.4146% (0.85 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 18 29.09 +/- 0.78 0.000% * 0.3817% (0.79 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 107 19.59 +/- 3.74 0.000% * 0.0135% (0.03 0.02 0.02) = 0.000% HB THR 46 - HN GLU- 107 25.94 +/- 2.24 0.000% * 0.0327% (0.07 0.02 0.02) = 0.000% HA LEU 17 - HN GLU- 107 34.44 +/- 2.50 0.000% * 0.0729% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.582, support = 7.08, residual support = 36.8: HB2 LEU 17 - HN GLU- 18 3.03 +/- 0.06 81.790% * 96.3931% (0.58 7.09 36.81) = 99.953% kept HB2 LEU 17 - HN GLU- 10 5.16 +/- 1.08 9.018% * 0.2955% (0.63 0.02 6.68) = 0.034% HB2 GLN 16 - HN GLU- 10 5.48 +/- 1.19 8.100% * 0.1131% (0.24 0.02 3.67) = 0.012% HB2 GLN 16 - HN GLU- 18 6.47 +/- 0.60 1.041% * 0.1042% (0.22 0.02 0.02) = 0.001% HB3 LEU 23 - HN GLU- 10 12.50 +/- 2.09 0.030% * 0.3927% (0.84 0.02 0.02) = 0.000% HB3 LEU 23 - HN GLU- 18 15.95 +/- 0.43 0.004% * 0.3616% (0.77 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 10 17.69 +/- 1.11 0.002% * 0.4069% (0.87 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 10 16.96 +/- 1.96 0.004% * 0.2304% (0.49 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 18 18.26 +/- 0.33 0.002% * 0.3747% (0.80 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 18 19.35 +/- 0.63 0.001% * 0.2121% (0.45 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 107 16.78 +/- 2.62 0.004% * 0.0475% (0.10 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 107 20.51 +/- 2.85 0.001% * 0.0839% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 107 29.97 +/- 5.98 0.001% * 0.0794% (0.17 0.02 0.02) = 0.000% HB3 LEU 23 - HN GLU- 107 21.83 +/- 2.63 0.001% * 0.0810% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 10 46.16 +/- 9.78 0.000% * 0.3850% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 18 49.50 +/- 9.85 0.000% * 0.3544% (0.76 0.02 0.02) = 0.000% HB2 LEU 17 - HN GLU- 107 32.73 +/- 2.52 0.000% * 0.0610% (0.13 0.02 0.02) = 0.000% HB2 GLN 16 - HN GLU- 107 34.26 +/- 2.52 0.000% * 0.0233% (0.05 0.02 0.02) = 0.000% Reference assignment not found: HB3 GLU- 18 - HN GLU- 18 Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 201 (0.91, 8.49, 124.44 ppm): 36 chemical-shift based assignments, quality = 0.149, support = 1.18, residual support = 3.34: QD1 LEU 17 - HN GLU- 10 3.65 +/- 0.53 57.890% * 25.8106% (0.30 2.36 6.68) = 50.026% kept * QD1 LEU 17 - HN GLU- 18 4.25 +/- 0.08 23.133% * 64.4668% (0.27 6.41 36.81) = 49.930% QG2 VAL 105 - HN GLU- 107 4.61 +/- 0.27 15.612% * 0.0496% (0.07 0.02 0.02) = 0.026% QG2 VAL 87 - HN GLU- 18 8.62 +/- 0.88 0.364% * 0.4051% (0.55 0.02 0.02) = 0.005% QG2 VAL 80 - HN GLU- 18 9.60 +/- 0.36 0.175% * 0.4926% (0.67 0.02 0.02) = 0.003% QG1 VAL 105 - HN GLU- 107 6.57 +/- 0.49 2.040% * 0.0408% (0.06 0.02 0.02) = 0.003% QG1 VAL 80 - HN GLU- 18 9.16 +/- 1.11 0.341% * 0.2012% (0.27 0.02 0.02) = 0.002% QD1 LEU 67 - HN GLU- 18 11.43 +/- 0.22 0.063% * 0.4926% (0.67 0.02 0.02) = 0.001% QG1 VAL 47 - HN GLU- 10 12.01 +/- 1.30 0.061% * 0.4895% (0.67 0.02 0.02) = 0.001% QD1 LEU 67 - HN GLU- 10 12.06 +/- 0.86 0.043% * 0.5350% (0.73 0.02 0.02) = 0.001% QG2 VAL 87 - HN GLU- 10 13.37 +/- 2.00 0.041% * 0.4400% (0.60 0.02 0.02) = 0.001% QG1 VAL 47 - HN GLU- 18 12.85 +/- 0.84 0.036% * 0.4507% (0.61 0.02 0.02) = 0.001% QG2 VAL 80 - HN GLU- 10 13.43 +/- 0.92 0.026% * 0.5350% (0.73 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLU- 18 12.61 +/- 0.39 0.034% * 0.4051% (0.55 0.02 0.02) = 0.000% QG1 VAL 80 - HN GLU- 10 12.52 +/- 1.10 0.045% * 0.2185% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 107 12.07 +/- 1.14 0.064% * 0.0959% (0.13 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLU- 10 15.48 +/- 0.88 0.010% * 0.4400% (0.60 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLU- 18 19.59 +/- 0.33 0.002% * 0.3815% (0.52 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLU- 10 20.47 +/- 1.19 0.002% * 0.4143% (0.56 0.02 0.02) = 0.000% QG1 VAL 47 - HN GLU- 107 17.12 +/- 1.88 0.006% * 0.1010% (0.14 0.02 0.02) = 0.000% QD1 LEU 67 - HN GLU- 107 19.83 +/- 1.48 0.003% * 0.1104% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 107 29.30 +/- 5.99 0.002% * 0.1185% (0.16 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 10 22.87 +/- 2.45 0.001% * 0.1977% (0.27 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLU- 107 22.98 +/- 2.69 0.002% * 0.0855% (0.12 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLU- 10 24.07 +/- 2.66 0.001% * 0.2404% (0.33 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 18 24.45 +/- 2.02 0.001% * 0.1820% (0.25 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLU- 18 25.83 +/- 2.11 0.000% * 0.2213% (0.30 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLU- 107 23.99 +/- 1.54 0.001% * 0.0908% (0.12 0.02 0.02) = 0.000% QG2 VAL 80 - HN GLU- 107 26.81 +/- 1.55 0.000% * 0.1104% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 10 36.43 +/- 5.16 0.000% * 0.4651% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 10 45.71 +/- 9.65 0.000% * 0.5744% (0.78 0.02 0.02) = 0.000% QG1 VAL 80 - HN GLU- 107 25.52 +/- 2.04 0.001% * 0.0451% (0.06 0.02 0.02) = 0.000% QD1 LEU 17 - HN GLU- 107 25.62 +/- 1.99 0.001% * 0.0451% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 18 39.41 +/- 4.63 0.000% * 0.4282% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 18 49.04 +/- 9.68 0.000% * 0.5289% (0.72 0.02 0.02) = 0.000% QG2 VAL 87 - HN GLU- 107 36.24 +/- 1.99 0.000% * 0.0908% (0.12 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 203 (1.99, 8.49, 124.44 ppm): 39 chemical-shift based assignments, quality = 0.247, support = 5.93, residual support = 76.4: * O HB2 GLU- 18 - HN GLU- 18 3.27 +/- 0.46 83.664% * 86.3566% (0.25 5.93 76.43) = 99.950% kept HB2 LYS+ 108 - HN GLU- 107 4.91 +/- 0.74 13.673% * 0.2109% (0.18 0.02 3.81) = 0.040% HB2 HIS+ 14 - HN GLU- 18 9.72 +/- 2.60 0.722% * 0.3878% (0.33 0.02 0.02) = 0.004% HB2 HIS+ 14 - HN GLU- 10 8.75 +/- 1.66 0.555% * 0.4212% (0.36 0.02 0.02) = 0.003% HB2 GLU- 18 - HN GLU- 10 9.39 +/- 1.98 0.334% * 0.3162% (0.27 0.02 0.02) = 0.001% HG3 PRO 104 - HN GLU- 107 8.98 +/- 0.90 0.336% * 0.1367% (0.12 0.02 0.02) = 0.001% HB2 PRO 86 - HN GLU- 18 12.18 +/- 0.96 0.047% * 0.8708% (0.74 0.02 0.02) = 0.001% HB3 GLU- 109 - HN GLU- 107 9.05 +/- 1.47 0.587% * 0.0418% (0.04 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 10 17.40 +/- 3.03 0.008% * 0.7829% (0.67 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 10 18.49 +/- 2.09 0.004% * 0.9457% (0.80 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 107 15.57 +/- 3.19 0.036% * 0.0721% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 107 16.38 +/- 3.16 0.016% * 0.1059% (0.09 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 107 19.17 +/- 4.47 0.006% * 0.1615% (0.14 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 18 22.00 +/- 1.37 0.001% * 0.7209% (0.61 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 18 21.77 +/- 0.60 0.001% * 0.5341% (0.45 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 10 23.48 +/- 1.26 0.001% * 0.5800% (0.49 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 18 19.17 +/- 0.37 0.002% * 0.1617% (0.14 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 21.57 +/- 0.88 0.001% * 0.1756% (0.15 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 107 24.60 +/- 2.97 0.001% * 0.1196% (0.10 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 10 29.73 +/- 2.19 0.000% * 0.6627% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 10 33.95 +/- 4.29 0.000% * 1.0222% (0.87 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 18 31.64 +/- 1.65 0.000% * 0.6102% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 18 36.55 +/- 3.45 0.000% * 0.9412% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 10 37.74 +/- 5.57 0.000% * 0.5132% (0.44 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 26.28 +/- 4.86 0.001% * 0.0326% (0.03 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 107 31.72 +/- 5.78 0.000% * 0.0869% (0.07 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 10 37.62 +/- 5.87 0.000% * 0.3495% (0.30 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 10 34.07 +/- 4.39 0.000% * 0.2027% (0.17 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 25.17 +/- 1.81 0.001% * 0.0362% (0.03 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 18 40.70 +/- 5.35 0.000% * 0.4725% (0.40 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 10 47.05 +/-10.60 0.000% * 0.4212% (0.36 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 18 40.56 +/- 5.59 0.000% * 0.3218% (0.27 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 18 37.01 +/- 3.86 0.000% * 0.1867% (0.16 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 18 50.37 +/-10.64 0.000% * 0.3878% (0.33 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 10 43.02 +/- 8.88 0.000% * 0.1581% (0.13 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 107 42.12 +/- 2.17 0.000% * 0.1951% (0.17 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 35.33 +/- 2.24 0.000% * 0.0652% (0.06 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 46.43 +/- 8.67 0.000% * 0.1455% (0.12 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 107 38.64 +/- 2.38 0.000% * 0.0869% (0.07 0.02 0.02) = 0.000% Distance limit 4.92 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 = 0.399, support = 4.06, residual support = 24.0: * HG LEU 17 - HN GLU- 18 5.25 +/- 0.17 25.685% * 72.2578% (0.61 6.23 36.81) = 65.158% kept HG LEU 17 - HN GLU- 10 4.85 +/- 0.30 40.658% * 24.2575% (0.67 1.93 6.68) = 34.625% HB ILE 19 - HN GLU- 18 6.03 +/- 0.32 11.007% * 0.2429% (0.64 0.02 39.33) = 0.094% HB3 LYS+ 32 - HN GLU- 18 6.85 +/- 0.21 5.124% * 0.2631% (0.70 0.02 2.86) = 0.047% HB3 LYS+ 32 - HN GLU- 10 9.03 +/- 0.96 1.362% * 0.2858% (0.76 0.02 0.02) = 0.014% HD3 LYS+ 32 - HN GLU- 18 7.51 +/- 0.54 3.269% * 0.1138% (0.30 0.02 2.86) = 0.013% HB ILE 19 - HN GLU- 10 8.94 +/- 0.66 1.205% * 0.2638% (0.70 0.02 0.02) = 0.011% HG12 ILE 29 - HN GLU- 10 8.23 +/- 1.34 2.440% * 0.1124% (0.30 0.02 0.02) = 0.010% HB3 PRO 52 - HN GLU- 10 9.14 +/- 2.62 3.225% * 0.0821% (0.22 0.02 0.02) = 0.009% HD3 LYS+ 32 - HN GLU- 10 8.49 +/- 0.80 1.654% * 0.1236% (0.33 0.02 0.02) = 0.007% HG13 ILE 29 - HN GLU- 10 8.40 +/- 1.12 1.936% * 0.0652% (0.17 0.02 0.02) = 0.004% HG12 ILE 29 - HN GLU- 18 9.72 +/- 0.22 0.629% * 0.1035% (0.27 0.02 0.02) = 0.002% HG13 ILE 29 - HN GLU- 18 9.74 +/- 0.25 0.611% * 0.0600% (0.16 0.02 0.02) = 0.001% HB3 LEU 90 - HN GLU- 18 11.08 +/- 1.13 0.378% * 0.0843% (0.22 0.02 0.02) = 0.001% QB ALA 42 - HN GLU- 18 12.51 +/- 0.27 0.136% * 0.1035% (0.27 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLU- 10 14.74 +/- 2.81 0.143% * 0.0916% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 107 14.25 +/- 3.41 0.211% * 0.0467% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN GLU- 18 16.12 +/- 1.00 0.033% * 0.1840% (0.49 0.02 0.02) = 0.000% QB ALA 42 - HN GLU- 10 14.93 +/- 0.57 0.049% * 0.1124% (0.30 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 18 14.07 +/- 0.56 0.068% * 0.0756% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 107 12.80 +/- 1.09 0.153% * 0.0105% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN GLU- 10 21.68 +/- 1.60 0.006% * 0.1998% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 10 24.05 +/- 1.58 0.003% * 0.2263% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 18 25.34 +/- 0.66 0.002% * 0.2084% (0.55 0.02 0.02) = 0.000% QB ALA 42 - HN GLU- 107 23.69 +/- 1.55 0.003% * 0.0232% (0.06 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 107 24.94 +/- 3.35 0.003% * 0.0169% (0.04 0.02 0.02) = 0.000% HG12 ILE 29 - HN GLU- 107 25.74 +/- 2.39 0.002% * 0.0232% (0.06 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 107 30.05 +/- 2.16 0.001% * 0.0544% (0.14 0.02 0.02) = 0.000% HG LEU 17 - HN GLU- 107 30.40 +/- 2.51 0.001% * 0.0519% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN GLU- 107 32.38 +/- 2.64 0.001% * 0.0589% (0.16 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 107 25.76 +/- 2.42 0.002% * 0.0134% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN GLU- 107 30.02 +/- 2.69 0.001% * 0.0255% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 10 36.48 +/- 5.00 0.000% * 0.0508% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 18 39.48 +/- 4.53 0.000% * 0.0468% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN GLU- 107 37.72 +/- 2.35 0.000% * 0.0412% (0.11 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLU- 107 45.05 +/- 2.32 0.000% * 0.0189% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.34, 8.49, 124.44 ppm): 18 chemical-shift based assignments, quality = 0.166, support = 3.98, residual support = 22.4: * HB3 LEU 17 - HN GLU- 18 4.15 +/- 0.05 31.004% * 70.0622% (0.27 6.54 36.81) = 60.835% kept HB3 LEU 17 - HN GLU- 10 3.85 +/- 0.77 51.322% * 27.2061% (0.30 2.34 6.68) = 39.104% QB ALA 11 - HN GLU- 10 4.84 +/- 0.45 14.330% * 0.1195% (0.15 0.02 5.70) = 0.048% HB3 LYS+ 20 - HN GLU- 10 9.70 +/- 1.43 1.500% * 0.1350% (0.17 0.02 0.02) = 0.006% QB ALA 11 - HN GLU- 18 8.33 +/- 1.75 1.147% * 0.1100% (0.14 0.02 0.02) = 0.004% QG2 THR 46 - HN GLU- 18 9.73 +/- 0.35 0.179% * 0.2143% (0.27 0.02 0.02) = 0.001% HB2 ARG+ 22 - HN GLU- 10 12.44 +/- 1.67 0.076% * 0.4686% (0.60 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN GLU- 18 9.04 +/- 0.27 0.281% * 0.1243% (0.16 0.02 0.02) = 0.001% QG2 THR 46 - HN GLU- 10 10.51 +/- 0.48 0.121% * 0.2327% (0.30 0.02 0.02) = 0.001% HB2 ARG+ 22 - HN GLU- 18 14.07 +/- 0.50 0.021% * 0.4315% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 18 15.25 +/- 0.88 0.013% * 0.2816% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 10 20.62 +/- 1.61 0.002% * 0.3059% (0.39 0.02 0.02) = 0.000% QG2 THR 46 - HN GLU- 107 21.49 +/- 1.93 0.002% * 0.0480% (0.06 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN GLU- 107 25.82 +/- 2.45 0.001% * 0.0967% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLU- 107 29.98 +/- 2.45 0.000% * 0.0278% (0.04 0.02 0.02) = 0.000% HB3 LEU 17 - HN GLU- 107 32.46 +/- 2.61 0.000% * 0.0480% (0.06 0.02 0.02) = 0.000% QB ALA 11 - HN GLU- 107 30.31 +/- 3.06 0.000% * 0.0246% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 107 36.43 +/- 2.54 0.000% * 0.0631% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.67, 8.49, 124.44 ppm): 24 chemical-shift based assignments, quality = 0.257, support = 2.89, residual support = 24.0: QD1 ILE 19 - HN GLU- 18 4.48 +/- 0.59 51.990% * 42.3948% (0.42 4.75 39.33) = 60.896% kept HG12 ILE 19 - HN GLU- 18 5.46 +/- 0.96 26.090% * 54.0756% (0.52 4.93 39.33) = 38.979% QG2 VAL 94 - HN GLU- 18 5.57 +/- 0.56 14.677% * 0.2057% (0.49 0.02 0.02) = 0.083% QG2 VAL 94 - HN GLU- 10 7.65 +/- 1.29 4.727% * 0.2234% (0.53 0.02 0.02) = 0.029% QD1 ILE 19 - HN GLU- 10 8.64 +/- 1.26 1.246% * 0.1938% (0.46 0.02 0.02) = 0.007% HG12 ILE 19 - HN GLU- 10 9.83 +/- 1.61 0.745% * 0.2383% (0.56 0.02 0.02) = 0.005% QG2 ILE 48 - HN GLU- 10 15.80 +/- 1.11 0.027% * 0.3587% (0.85 0.02 0.02) = 0.000% QG2 ILE 101 - HN GLU- 107 11.10 +/- 1.18 0.251% * 0.0380% (0.09 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLU- 18 16.81 +/- 0.30 0.016% * 0.3303% (0.78 0.02 0.02) = 0.000% QG2 ILE 68 - HN GLU- 18 16.22 +/- 0.36 0.020% * 0.2057% (0.49 0.02 0.02) = 0.000% QG2 ILE 68 - HN GLU- 10 17.16 +/- 1.13 0.015% * 0.2234% (0.53 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLU- 107 15.55 +/- 2.74 0.045% * 0.0740% (0.17 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 18 18.74 +/- 0.96 0.009% * 0.3384% (0.80 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 10 19.62 +/- 1.07 0.007% * 0.3676% (0.87 0.02 0.02) = 0.000% QG2 ILE 101 - HN GLU- 10 17.91 +/- 1.36 0.013% * 0.1844% (0.44 0.02 0.02) = 0.000% QG1 VAL 65 - HN GLU- 10 15.60 +/- 1.00 0.028% * 0.0568% (0.13 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 107 17.06 +/- 1.45 0.016% * 0.0758% (0.18 0.02 0.02) = 0.000% QG1 VAL 65 - HN GLU- 18 15.93 +/- 0.38 0.022% * 0.0523% (0.12 0.02 0.02) = 0.000% QG2 ILE 101 - HN GLU- 18 19.63 +/- 0.26 0.006% * 0.1698% (0.40 0.02 0.02) = 0.000% QG2 ILE 68 - HN GLU- 107 21.02 +/- 2.65 0.012% * 0.0461% (0.11 0.02 0.02) = 0.000% QG1 VAL 65 - HN GLU- 107 15.20 +/- 1.46 0.036% * 0.0117% (0.03 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLU- 107 27.15 +/- 2.05 0.001% * 0.0400% (0.09 0.02 0.02) = 0.000% QG2 VAL 94 - HN GLU- 107 28.53 +/- 1.90 0.001% * 0.0461% (0.11 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLU- 107 31.88 +/- 2.08 0.000% * 0.0492% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 207 (4.69, 8.96, 124.53 ppm): 24 chemical-shift based assignments, quality = 0.763, support = 4.36, residual support = 27.4: * O HA GLN 16 - HN LEU 17 2.79 +/- 0.31 97.503% * 96.8677% (0.76 4.36 27.42) = 99.997% kept HA2 GLY 30 - HN LEU 17 6.35 +/- 0.61 0.952% * 0.1448% (0.25 0.02 1.97) = 0.001% HA TYR 83 - HN THR 96 6.51 +/- 0.34 0.736% * 0.0579% (0.10 0.02 0.02) = 0.000% HA GLN 16 - HN ILE 19 7.88 +/- 0.34 0.209% * 0.1593% (0.27 0.02 0.02) = 0.000% HA ASN 89 - HN LEU 17 11.11 +/- 2.35 0.061% * 0.4438% (0.76 0.02 0.02) = 0.000% HA ASN 89 - HN ILE 19 10.34 +/- 2.31 0.106% * 0.1593% (0.27 0.02 0.02) = 0.000% HA TYR 83 - HN ILE 19 8.82 +/- 0.60 0.117% * 0.1097% (0.19 0.02 0.02) = 0.000% HA2 GLY 30 - HN ILE 19 8.84 +/- 0.11 0.115% * 0.0520% (0.09 0.02 0.02) = 0.000% HA PRO 35 - HN ILE 19 9.61 +/- 0.17 0.071% * 0.0644% (0.11 0.02 0.02) = 0.000% HA TYR 83 - HN LEU 17 12.84 +/- 0.66 0.012% * 0.3056% (0.53 0.02 0.02) = 0.000% HA VAL 99 - HN LEU 17 14.24 +/- 0.24 0.007% * 0.3523% (0.61 0.02 0.02) = 0.000% HA VAL 99 - HN THR 96 11.28 +/- 0.15 0.027% * 0.0668% (0.11 0.02 0.02) = 0.000% HA VAL 99 - HN ILE 19 13.17 +/- 0.35 0.011% * 0.1265% (0.22 0.02 0.02) = 0.000% HA GLN 16 - HN THR 96 12.08 +/- 0.64 0.016% * 0.0842% (0.14 0.02 0.02) = 0.000% HA THR 39 - HN ILE 19 11.81 +/- 0.30 0.021% * 0.0644% (0.11 0.02 0.02) = 0.000% HA PRO 35 - HN LEU 17 14.41 +/- 0.34 0.006% * 0.1793% (0.31 0.02 0.02) = 0.000% HA ASN 89 - HN THR 96 14.91 +/- 2.05 0.008% * 0.0842% (0.14 0.02 0.02) = 0.000% HA THR 39 - HN LEU 17 16.77 +/- 0.29 0.002% * 0.1793% (0.31 0.02 0.02) = 0.000% HA THR 39 - HN THR 96 13.66 +/- 0.55 0.009% * 0.0340% (0.06 0.02 0.02) = 0.000% HA PRO 35 - HN THR 96 14.99 +/- 0.71 0.006% * 0.0340% (0.06 0.02 0.02) = 0.000% HA THR 61 - HN LEU 17 21.74 +/- 0.48 0.001% * 0.2604% (0.45 0.02 0.02) = 0.000% HA2 GLY 30 - HN THR 96 15.32 +/- 0.59 0.004% * 0.0275% (0.05 0.02 0.02) = 0.000% HA THR 61 - HN ILE 19 19.61 +/- 0.45 0.001% * 0.0935% (0.16 0.02 0.02) = 0.000% HA THR 61 - HN THR 96 21.88 +/- 0.58 0.001% * 0.0494% (0.08 0.02 0.02) = 0.000% Distance limit 4.57 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 = 0.998, support = 4.22, residual support = 27.4: * HB2 GLN 16 - HN LEU 17 3.21 +/- 0.49 99.084% * 99.1556% (1.00 4.22 27.42) = 99.999% kept HB2 GLN 16 - HN ILE 19 7.71 +/- 0.63 0.615% * 0.1688% (0.36 0.02 0.02) = 0.001% HB2 GLN 16 - HN THR 96 10.57 +/- 0.80 0.097% * 0.0892% (0.19 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 17 11.07 +/- 0.37 0.079% * 0.0930% (0.20 0.02 0.02) = 0.000% HB3 LEU 23 - HN LEU 17 12.44 +/- 0.54 0.040% * 0.0823% (0.17 0.02 0.02) = 0.000% HG2 PRO 52 - HN ILE 19 13.27 +/- 0.29 0.026% * 0.0334% (0.07 0.02 0.02) = 0.000% HB ILE 48 - HN LEU 17 17.74 +/- 0.39 0.005% * 0.1307% (0.28 0.02 0.02) = 0.000% HB3 LEU 23 - HN ILE 19 14.20 +/- 0.36 0.017% * 0.0296% (0.06 0.02 0.02) = 0.000% HB ILE 48 - HN ILE 19 15.87 +/- 0.37 0.009% * 0.0469% (0.10 0.02 0.02) = 0.000% HB3 LEU 23 - HN THR 96 14.41 +/- 0.29 0.016% * 0.0156% (0.03 0.02 0.02) = 0.000% HG2 PRO 52 - HN THR 96 15.83 +/- 0.58 0.009% * 0.0176% (0.04 0.02 0.02) = 0.000% HB ILE 48 - HN THR 96 19.58 +/- 0.57 0.003% * 0.0248% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LEU 17 47.39 +/-10.06 0.000% * 0.0725% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ILE 19 48.17 +/- 9.79 0.000% * 0.0260% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN THR 96 50.12 +/-11.31 0.000% * 0.0138% (0.03 0.02 0.02) = 0.000% Distance limit 4.68 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) HN THR 96 - HN THR 96 (0.13) Peak 210 (4.55, 8.96, 124.53 ppm): 12 chemical-shift based assignments, quality = 0.996, support = 4.57, residual support = 99.4: * O HA LEU 17 - HN LEU 17 2.91 +/- 0.02 94.402% * 98.9578% (1.00 4.57 99.44) = 99.991% kept HA LEU 17 - HN ILE 19 4.70 +/- 0.19 5.503% * 0.1555% (0.36 0.02 20.79) = 0.009% HA LEU 17 - HN THR 96 11.46 +/- 0.44 0.026% * 0.0821% (0.19 0.02 0.02) = 0.000% HB THR 46 - HN ILE 19 10.87 +/- 0.51 0.037% * 0.0241% (0.06 0.02 0.02) = 0.000% HB THR 46 - HN LEU 17 14.11 +/- 0.50 0.008% * 0.0670% (0.15 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 96 12.77 +/- 0.84 0.014% * 0.0229% (0.05 0.02 0.02) = 0.000% HA LYS+ 78 - HN ILE 19 15.31 +/- 0.31 0.005% * 0.0433% (0.10 0.02 0.02) = 0.000% HA LYS+ 78 - HN LEU 17 19.88 +/- 0.43 0.001% * 0.1207% (0.28 0.02 0.02) = 0.000% HB THR 46 - HN THR 96 15.63 +/- 0.79 0.004% * 0.0127% (0.03 0.02 0.02) = 0.000% HA ALA 103 - HN LEU 17 27.14 +/- 0.54 0.000% * 0.3318% (0.76 0.02 0.02) = 0.000% HA ALA 103 - HN ILE 19 26.10 +/- 0.85 0.000% * 0.1191% (0.27 0.02 0.02) = 0.000% HA ALA 103 - HN THR 96 24.49 +/- 0.61 0.000% * 0.0629% (0.14 0.02 0.02) = 0.000% Distance limit 5.10 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 = 0.978, support = 4.03, residual support = 27.4: * HB3 GLN 16 - HN LEU 17 2.42 +/- 0.76 88.923% * 95.1156% (0.98 4.03 27.42) = 99.977% kept HG2 GLU- 18 - HN ILE 19 4.12 +/- 0.29 8.924% * 0.1693% (0.35 0.02 39.33) = 0.018% HG2 GLU- 18 - HN LEU 17 6.57 +/- 0.22 0.512% * 0.4715% (0.98 0.02 36.81) = 0.003% HB3 ARG+ 84 - HN ILE 19 5.92 +/- 0.66 1.234% * 0.0978% (0.20 0.02 0.02) = 0.001% HB3 GLN 16 - HN ILE 19 7.06 +/- 0.78 0.206% * 0.1693% (0.35 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN LEU 17 10.90 +/- 0.55 0.026% * 0.2723% (0.57 0.02 0.36) = 0.000% HD3 PRO 52 - HN LEU 17 11.67 +/- 0.84 0.021% * 0.2917% (0.61 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN THR 96 9.88 +/- 0.71 0.065% * 0.0516% (0.11 0.02 0.02) = 0.000% HB3 GLN 16 - HN THR 96 10.27 +/- 0.89 0.036% * 0.0894% (0.19 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LEU 17 13.29 +/- 1.06 0.009% * 0.3304% (0.69 0.02 0.02) = 0.000% HG2 GLU- 18 - HN THR 96 11.49 +/- 0.53 0.024% * 0.0894% (0.19 0.02 0.02) = 0.000% HD3 PRO 52 - HN ILE 19 12.96 +/- 0.93 0.012% * 0.1047% (0.22 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ILE 19 16.66 +/- 0.84 0.002% * 0.1186% (0.25 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 96 16.01 +/- 0.77 0.003% * 0.0553% (0.11 0.02 0.02) = 0.000% HD2 PRO 59 - HN LEU 17 17.41 +/- 0.42 0.001% * 0.0742% (0.15 0.02 0.02) = 0.000% HD2 PRO 59 - HN ILE 19 17.11 +/- 0.58 0.002% * 0.0266% (0.06 0.02 0.02) = 0.000% HB3 GLN 102 - HN LEU 17 24.47 +/- 0.37 0.000% * 0.1977% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN THR 96 20.52 +/- 0.91 0.001% * 0.0626% (0.13 0.02 0.02) = 0.000% HB3 GLN 102 - HN ILE 19 23.25 +/- 0.66 0.000% * 0.0710% (0.15 0.02 0.02) = 0.000% HB3 GLN 102 - HN THR 96 20.81 +/- 0.44 0.001% * 0.0375% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 17 27.13 +/- 0.76 0.000% * 0.1199% (0.25 0.02 0.02) = 0.000% HD2 PRO 59 - HN THR 96 19.42 +/- 0.48 0.001% * 0.0141% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 19 24.51 +/- 0.80 0.000% * 0.0431% (0.09 0.02 0.02) = 0.000% HB2 PRO 112 - HN LEU 17 39.33 +/- 5.97 0.000% * 0.3071% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LEU 17 51.42 +/-13.59 0.000% * 0.4018% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 96 24.48 +/- 1.17 0.000% * 0.0227% (0.05 0.02 0.02) = 0.000% HB2 PRO 112 - HN THR 96 41.03 +/- 6.72 0.000% * 0.0582% (0.12 0.02 0.02) = 0.000% HB2 PRO 112 - HN ILE 19 39.67 +/- 5.67 0.000% * 0.1102% (0.23 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 17 38.60 +/- 5.48 0.000% * 0.1186% (0.25 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 17 56.36 +/-14.59 0.000% * 0.4018% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ILE 19 52.18 +/-13.29 0.000% * 0.1442% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN THR 96 54.06 +/-14.89 0.000% * 0.0762% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 96 40.25 +/- 6.27 0.000% * 0.0225% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 19 38.85 +/- 5.21 0.000% * 0.0426% (0.09 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 96 59.03 +/-16.44 0.000% * 0.0762% (0.16 0.02 0.02) = 0.000% HB3 CYS 123 - HN ILE 19 57.08 +/-14.45 0.000% * 0.1442% (0.30 0.02 0.02) = 0.000% Distance limit 5.24 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 = 0.486, support = 4.98, residual support = 99.4: * O HB3 LEU 17 - HN LEU 17 3.05 +/- 0.32 84.897% * 97.3677% (0.49 4.98 99.44) = 99.982% kept HB3 LEU 17 - HN ILE 19 5.20 +/- 0.21 4.199% * 0.1405% (0.17 0.02 20.79) = 0.007% HB3 LYS+ 20 - HN THR 96 4.63 +/- 0.20 7.899% * 0.0470% (0.06 0.02 2.69) = 0.004% HB3 LYS+ 20 - HN LEU 17 6.82 +/- 0.38 0.829% * 0.2481% (0.31 0.02 0.02) = 0.002% QB ALA 11 - HN LEU 17 6.91 +/- 0.85 0.792% * 0.2235% (0.28 0.02 0.02) = 0.002% HB3 LYS+ 20 - HN ILE 19 7.13 +/- 0.16 0.563% * 0.0891% (0.11 0.02 28.72) = 0.001% QG2 THR 46 - HN ILE 19 7.69 +/- 0.33 0.361% * 0.0643% (0.08 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN LEU 17 10.80 +/- 0.57 0.051% * 0.4229% (0.53 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 17 10.03 +/- 0.31 0.073% * 0.1790% (0.22 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN THR 96 9.09 +/- 0.35 0.137% * 0.0802% (0.10 0.02 4.49) = 0.000% QB ALA 11 - HN ILE 19 10.14 +/- 1.32 0.084% * 0.0802% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN ILE 19 12.12 +/- 0.45 0.024% * 0.1518% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ILE 19 13.13 +/- 0.68 0.015% * 0.1751% (0.22 0.02 0.02) = 0.000% HB3 LEU 17 - HN THR 96 12.14 +/- 0.41 0.023% * 0.0742% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN LEU 17 18.21 +/- 0.69 0.002% * 0.4876% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN THR 96 13.96 +/- 0.77 0.011% * 0.0925% (0.11 0.02 0.02) = 0.000% QG2 THR 46 - HN THR 96 11.91 +/- 0.45 0.026% * 0.0339% (0.04 0.02 0.02) = 0.000% QB ALA 11 - HN THR 96 13.91 +/- 2.00 0.015% * 0.0424% (0.05 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 213 (0.90, 8.96, 124.53 ppm): Eliminated by volume filter. No tentative assignment possible. 30 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG1 VAL 80 - HN ILE 19 6.65 +/- 0.95 33.545% * 2.9066% (0.31 0.02 2.25) = 36.886% QD1 LEU 67 - HN THR 96 7.71 +/- 0.37 12.296% * 1.6741% (0.18 0.02 0.02) = 7.788% QD1 LEU 67 - HN ILE 19 8.72 +/- 0.25 5.759% * 3.1698% (0.34 0.02 0.02) = 6.906% QD1 LEU 67 - HN LEU 17 10.49 +/- 0.23 1.943% * 8.8290% (0.94 0.02 0.02) = 6.491% QG2 VAL 80 - HN ILE 19 7.44 +/- 0.32 15.892% * 1.0342% (0.11 0.02 2.25) = 6.218% QG1 VAL 80 - HN LEU 17 10.73 +/- 0.80 1.605% * 8.0960% (0.87 0.02 0.02) = 4.917% QG2 VAL 87 - HN LEU 17 11.44 +/- 0.84 1.350% * 9.3127% (1.00 0.02 0.02) = 4.754% QG2 VAL 87 - HN ILE 19 9.73 +/- 0.76 3.642% * 3.3434% (0.36 0.02 0.02) = 4.607% QG1 VAL 47 - HN LEU 17 11.64 +/- 0.97 1.179% * 9.1486% (0.98 0.02 0.02) = 4.079% QG1 VAL 80 - HN THR 96 8.54 +/- 0.84 6.788% * 1.5351% (0.16 0.02 0.02) = 3.942% QG2 VAL 40 - HN ILE 19 9.87 +/- 0.39 2.761% * 3.3434% (0.36 0.02 0.02) = 3.493% QG2 VAL 40 - HN THR 96 9.07 +/- 0.50 4.547% * 1.7658% (0.19 0.02 0.02) = 3.038% QG1 VAL 47 - HN ILE 19 10.63 +/- 0.81 1.925% * 3.2845% (0.35 0.02 0.02) = 2.391% QG2 VAL 40 - HN LEU 17 13.52 +/- 0.35 0.417% * 9.3127% (1.00 0.02 0.02) = 1.470% QG2 VAL 80 - HN LEU 17 11.74 +/- 0.32 1.003% * 2.8807% (0.31 0.02 0.02) = 1.093% QG2 VAL 87 - HN THR 96 11.55 +/- 0.51 1.142% * 1.7658% (0.19 0.02 0.02) = 0.763% QG1 VAL 47 - HN THR 96 12.35 +/- 0.64 0.751% * 1.7347% (0.19 0.02 0.02) = 0.493% QG2 VAL 80 - HN THR 96 10.12 +/- 0.50 2.351% * 0.5462% (0.06 0.02 0.02) = 0.486% HG12 ILE 68 - HN THR 96 11.97 +/- 0.47 0.892% * 0.3099% (0.03 0.02 0.02) = 0.105% HG12 ILE 68 - HN LEU 17 18.39 +/- 0.31 0.066% * 1.6346% (0.17 0.02 0.02) = 0.041% HG12 ILE 68 - HN ILE 19 16.36 +/- 0.37 0.132% * 0.5868% (0.06 0.02 0.02) = 0.029% HG3 LYS+ 117 - HN LEU 17 46.92 +/- 9.92 0.001% * 8.3705% (0.90 0.02 0.02) = 0.003% QG2 VAL 125 - HN LEU 17 50.84 +/-12.66 0.002% * 4.9105% (0.53 0.02 0.02) = 0.003% QG2 VAL 125 - HN THR 96 52.94 +/-14.59 0.004% * 0.9311% (0.10 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN LEU 17 37.10 +/- 4.70 0.001% * 2.0779% (0.22 0.02 0.02) = 0.001% QG2 VAL 125 - HN ILE 19 51.30 +/-12.75 0.001% * 1.7629% (0.19 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN ILE 19 47.70 +/- 9.58 0.001% * 3.0051% (0.32 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN THR 96 49.64 +/-10.96 0.001% * 1.5872% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 19 37.38 +/- 4.37 0.001% * 0.7460% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 96 38.23 +/- 4.74 0.002% * 0.3940% (0.04 0.02 0.02) = 0.000% Reference assignment not found: QD1 LEU 17 - HN LEU 17 Peak unassigned. Peak 214 (1.57, 8.96, 124.53 ppm): 33 chemical-shift based assignments, quality = 0.338, support = 6.12, residual support = 122.6: O HB ILE 19 - HN ILE 19 2.74 +/- 0.26 80.480% * 91.4129% (0.34 6.13 122.83) = 99.828% kept * HG LEU 17 - HN LEU 17 3.77 +/- 0.16 13.378% * 0.8101% (0.92 0.02 99.44) = 0.147% HG LEU 17 - HN ILE 19 4.71 +/- 0.07 3.337% * 0.2908% (0.33 0.02 20.79) = 0.013% HB ILE 19 - HN LEU 17 6.49 +/- 0.36 0.485% * 0.8302% (0.94 0.02 20.79) = 0.005% HB3 LYS+ 32 - HN ILE 19 6.73 +/- 0.15 0.405% * 0.2164% (0.25 0.02 2.00) = 0.001% HG12 ILE 29 - HN LEU 17 7.73 +/- 0.25 0.171% * 0.4617% (0.53 0.02 38.94) = 0.001% HG13 ILE 29 - HN LEU 17 7.74 +/- 0.24 0.177% * 0.2993% (0.34 0.02 38.94) = 0.001% HD3 LYS+ 32 - HN ILE 19 6.51 +/- 0.74 0.660% * 0.0701% (0.08 0.02 2.00) = 0.001% HB3 LYS+ 32 - HN LEU 17 8.86 +/- 0.20 0.076% * 0.6028% (0.69 0.02 2.01) = 0.001% HG12 ILE 29 - HN ILE 19 7.71 +/- 0.36 0.189% * 0.1658% (0.19 0.02 0.02) = 0.000% HB ILE 19 - HN THR 96 7.97 +/- 0.69 0.197% * 0.1574% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LEU 17 8.35 +/- 0.62 0.125% * 0.1954% (0.22 0.02 2.01) = 0.000% HG13 ILE 29 - HN ILE 19 7.73 +/- 0.38 0.180% * 0.1075% (0.12 0.02 0.02) = 0.000% QB ALA 42 - HN ILE 19 10.31 +/- 0.26 0.031% * 0.1658% (0.19 0.02 0.02) = 0.000% HB3 LEU 90 - HN LEU 17 13.06 +/- 1.22 0.009% * 0.3934% (0.45 0.02 0.02) = 0.000% HG LEU 17 - HN THR 96 11.25 +/- 0.35 0.019% * 0.1536% (0.17 0.02 0.02) = 0.000% QB ALA 42 - HN LEU 17 13.96 +/- 0.32 0.005% * 0.4617% (0.53 0.02 0.02) = 0.000% HG12 ILE 29 - HN THR 96 11.58 +/- 0.25 0.016% * 0.0875% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ILE 19 14.21 +/- 0.74 0.005% * 0.2523% (0.29 0.02 0.02) = 0.000% HB3 LEU 90 - HN ILE 19 13.60 +/- 0.95 0.007% * 0.1413% (0.16 0.02 0.02) = 0.000% HG13 ILE 29 - HN THR 96 11.63 +/- 0.34 0.016% * 0.0568% (0.06 0.02 0.02) = 0.000% QG2 THR 24 - HN LEU 17 14.70 +/- 0.30 0.004% * 0.2188% (0.25 0.02 0.02) = 0.000% QB ALA 42 - HN THR 96 13.62 +/- 0.47 0.006% * 0.0875% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LEU 17 19.28 +/- 0.79 0.001% * 0.7027% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN THR 96 15.24 +/- 0.47 0.003% * 0.1332% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 96 14.97 +/- 0.54 0.004% * 0.1143% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN THR 96 14.08 +/- 1.01 0.006% * 0.0370% (0.04 0.02 0.02) = 0.000% QG2 THR 24 - HN ILE 19 15.54 +/- 0.26 0.003% * 0.0786% (0.09 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 96 15.95 +/- 0.78 0.002% * 0.0746% (0.08 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 96 14.31 +/- 0.47 0.004% * 0.0415% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LEU 17 24.12 +/- 0.84 0.000% * 0.7612% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ILE 19 22.75 +/- 0.57 0.000% * 0.2733% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 96 24.65 +/- 0.65 0.000% * 0.1443% (0.16 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.13 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 = 0.484, support = 4.36, residual support = 40.5: * QG2 VAL 73 - HN VAL 73 2.62 +/- 0.32 97.822% * 93.3866% (0.48 4.36 40.55) = 99.980% kept HG12 ILE 68 - HN VAL 73 5.13 +/- 0.21 2.038% * 0.8629% (0.98 0.02 22.80) = 0.019% QD1 LEU 67 - HN VAL 73 8.62 +/- 0.47 0.091% * 0.1960% (0.22 0.02 0.02) = 0.000% QG2 VAL 80 - HN VAL 73 13.10 +/- 0.54 0.008% * 0.7636% (0.86 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 73 10.95 +/- 0.37 0.022% * 0.1358% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HN VAL 73 13.88 +/- 0.44 0.005% * 0.5339% (0.60 0.02 0.02) = 0.000% QD1 LEU 17 - HN VAL 73 16.36 +/- 0.24 0.002% * 0.8327% (0.94 0.02 0.02) = 0.000% QG1 VAL 105 - HN VAL 73 17.54 +/- 1.61 0.002% * 0.8126% (0.92 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 73 19.22 +/- 2.21 0.001% * 0.8496% (0.96 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 73 13.24 +/- 0.41 0.007% * 0.1542% (0.17 0.02 0.02) = 0.000% QG2 ILE 29 - HN VAL 73 16.71 +/- 0.24 0.002% * 0.3947% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN VAL 73 34.59 +/- 4.91 0.000% * 0.8327% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 73 47.77 +/-12.22 0.000% * 0.2448% (0.28 0.02 0.02) = 0.000% Distance limit 4.24 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 = 4.68, residual support = 21.8: * O HA LYS+ 72 - HN VAL 73 2.31 +/- 0.02 99.988% * 99.0222% (0.64 4.68 21.76) = 100.000% kept HA LYS+ 78 - HN VAL 73 10.61 +/- 0.87 0.012% * 0.6534% (0.99 0.02 0.02) = 0.000% HA LEU 17 - HN VAL 73 22.49 +/- 0.26 0.000% * 0.2234% (0.34 0.02 0.02) = 0.000% HA ASP- 25 - HN VAL 73 21.33 +/- 0.53 0.000% * 0.1010% (0.15 0.02 0.02) = 0.000% Distance limit 4.08 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 = 3.3, residual support = 40.5: * O HB VAL 73 - HN VAL 73 3.04 +/- 0.63 99.467% * 82.6080% (0.25 3.30 40.55) = 99.988% kept HB2 GLU- 75 - HN VAL 73 7.93 +/- 0.47 0.517% * 1.9367% (0.96 0.02 0.02) = 0.012% HG3 PRO 116 - HN VAL 73 44.54 +/-10.83 0.002% * 1.6070% (0.80 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 73 18.49 +/- 0.29 0.003% * 0.7532% (0.37 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 73 45.90 +/-11.63 0.001% * 1.4573% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 73 22.81 +/- 1.35 0.001% * 2.0024% (0.99 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 73 17.81 +/- 0.42 0.004% * 0.4468% (0.22 0.02 0.02) = 0.000% HB2 PRO 35 - HN VAL 73 22.60 +/- 0.30 0.001% * 1.7408% (0.86 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 73 32.44 +/- 4.98 0.001% * 1.2982% (0.64 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 73 24.39 +/- 1.67 0.001% * 1.4573% (0.72 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 73 21.03 +/- 2.04 0.002% * 0.3972% (0.20 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 73 27.31 +/- 0.28 0.000% * 1.9891% (0.99 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 73 37.02 +/- 7.69 0.001% * 0.7724% (0.38 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 73 30.48 +/- 2.30 0.000% * 1.5337% (0.76 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.472, support = 2.22, residual support = 11.9: HD3 LYS+ 72 - HN VAL 73 4.55 +/- 1.08 23.724% * 77.7914% (0.86 4.06 21.76) = 54.679% kept * HB3 LYS+ 72 - HN VAL 73 3.37 +/- 0.26 76.118% * 20.0955% (0.17 5.19 21.76) = 45.320% HB2 LYS+ 66 - HN VAL 73 9.86 +/- 0.37 0.143% * 0.2152% (0.48 0.02 0.02) = 0.001% HB2 PRO 59 - HN VAL 73 17.45 +/- 0.48 0.004% * 0.3693% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 73 46.85 +/-12.21 0.001% * 0.4334% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN VAL 73 17.35 +/- 0.79 0.005% * 0.0875% (0.20 0.02 0.02) = 0.000% HB2 GLU- 109 - HN VAL 73 32.02 +/- 4.74 0.001% * 0.3379% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN VAL 73 30.17 +/- 3.50 0.000% * 0.4267% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN VAL 73 21.12 +/- 1.43 0.002% * 0.0875% (0.20 0.02 0.02) = 0.000% HB2 PRO 104 - HN VAL 73 21.72 +/- 1.98 0.002% * 0.0682% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN VAL 73 30.21 +/- 3.70 0.000% * 0.0875% (0.20 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.37 A violated in 3 structures by 0.04 A, kept. Peak 220 (4.17, 8.58, 124.50 ppm): 7 chemical-shift based assignments, quality = 0.76, support = 4.13, residual support = 40.6: * O HA VAL 73 - HN VAL 73 2.88 +/- 0.01 99.988% * 97.2901% (0.76 4.13 40.55) = 100.000% kept HA VAL 65 - HN VAL 73 13.31 +/- 0.32 0.010% * 0.4238% (0.68 0.02 0.02) = 0.000% HA VAL 105 - HN VAL 73 21.83 +/- 2.36 0.001% * 0.5837% (0.94 0.02 0.02) = 0.000% HB THR 106 - HN VAL 73 25.33 +/- 3.69 0.001% * 0.5837% (0.94 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 73 23.57 +/- 0.56 0.000% * 0.5905% (0.95 0.02 0.02) = 0.000% HA VAL 87 - HN VAL 73 26.21 +/- 0.47 0.000% * 0.3743% (0.60 0.02 0.02) = 0.000% HB2 SER 88 - HN VAL 73 28.40 +/- 1.08 0.000% * 0.1539% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.324, support = 2.9, residual support = 13.5: * HG3 LYS+ 72 - HN VAL 73 4.00 +/- 0.60 54.709% * 57.0502% (0.52 4.68 21.76) = 61.821% kept HB2 LYS+ 72 - HN VAL 73 4.03 +/- 0.54 45.262% * 42.5865% (0.41 4.47 21.76) = 38.179% QG2 THR 24 - HN VAL 73 14.24 +/- 0.88 0.023% * 0.1287% (0.28 0.02 0.02) = 0.000% HG13 ILE 29 - HN VAL 73 17.86 +/- 0.39 0.006% * 0.0916% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN VAL 73 30.87 +/- 3.59 0.000% * 0.1429% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 222 (4.72, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.412, support = 0.0137, residual support = 0.0137: HA VAL 99 - HN VAL 73 10.87 +/- 0.28 75.881% * 13.0659% (0.60 0.02 0.02) = 68.255% kept HA THR 39 - HN VAL 73 14.38 +/- 0.22 14.322% * 19.3196% (0.89 0.02 0.02) = 19.049% HA LYS+ 20 - HN VAL 73 16.78 +/- 0.25 5.648% * 21.1155% (0.98 0.02 0.02) = 8.210% HA THR 61 - HN VAL 73 18.98 +/- 0.49 2.698% * 16.4631% (0.76 0.02 0.02) = 3.057% HA2 GLY 30 - HN VAL 73 24.18 +/- 0.30 0.629% * 20.3779% (0.94 0.02 0.02) = 0.882% HA GLN 16 - HN VAL 73 23.16 +/- 0.42 0.823% * 9.6580% (0.45 0.02 0.02) = 0.547% Distance limit 5.50 A violated in 20 structures by 5.37 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 = 3.99, residual support = 23.3: * O HA LYS+ 55 - HN GLU- 56 2.56 +/- 0.53 99.995% * 98.3875% (1.00 3.99 23.27) = 100.000% kept HB THR 46 - HN GLU- 56 16.67 +/- 0.70 0.002% * 0.4273% (0.87 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 56 16.82 +/- 1.00 0.002% * 0.1097% (0.22 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLU- 56 20.40 +/- 0.74 0.001% * 0.0760% (0.15 0.02 0.02) = 0.000% HB THR 79 - HN GLU- 56 27.63 +/- 0.93 0.000% * 0.4418% (0.90 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 56 28.91 +/- 1.06 0.000% * 0.2789% (0.57 0.02 0.02) = 0.000% HA CYS 123 - HN GLU- 56 44.53 +/-10.37 0.000% * 0.2789% (0.57 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.96, 8.74, 124.39 ppm): 15 chemical-shift based assignments, quality = 0.326, support = 2.35, residual support = 19.3: * O HB3 GLU- 56 - HN GLU- 56 3.47 +/- 0.44 53.242% * 49.0884% (0.61 4.36 35.76) = 53.838% kept HB3 LYS+ 55 - HN GLU- 56 3.58 +/- 0.64 46.724% * 47.9608% (0.65 3.99 23.27) = 46.162% HG3 PRO 104 - HN GLU- 56 17.04 +/- 2.29 0.006% * 0.2695% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 56 19.70 +/- 5.19 0.014% * 0.0926% (0.25 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 56 19.81 +/- 4.31 0.003% * 0.3704% (1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 56 18.54 +/- 0.71 0.002% * 0.2550% (0.69 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 56 17.27 +/- 3.44 0.005% * 0.0735% (0.20 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 56 23.91 +/- 2.95 0.001% * 0.3582% (0.96 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 56 22.75 +/- 1.65 0.001% * 0.2972% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 56 24.49 +/- 6.25 0.001% * 0.1581% (0.43 0.02 0.02) = 0.000% HB2 GLU- 75 - HN GLU- 56 22.73 +/- 1.16 0.001% * 0.1664% (0.45 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 56 30.38 +/- 7.15 0.000% * 0.3511% (0.94 0.02 0.02) = 0.000% HB2 PRO 35 - HN GLU- 56 27.49 +/- 0.77 0.000% * 0.3329% (0.90 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 56 31.79 +/- 7.58 0.000% * 0.0735% (0.20 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 56 31.35 +/- 1.31 0.000% * 0.1526% (0.41 0.02 0.02) = 0.000% Distance limit 5.38 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 = 0.448, support = 4.49, residual support = 35.8: * HG3 GLU- 56 - HN GLU- 56 2.73 +/- 0.54 99.974% * 96.5895% (0.45 4.49 35.76) = 100.000% kept HG2 GLU- 64 - HN GLU- 56 12.53 +/- 1.13 0.024% * 0.3950% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 56 24.49 +/- 6.25 0.002% * 0.8424% (0.88 0.02 0.02) = 0.000% HB2 TYR 83 - HN GLU- 56 23.83 +/- 1.14 0.000% * 0.8868% (0.92 0.02 0.02) = 0.000% HB3 PRO 86 - HN GLU- 56 31.68 +/- 1.41 0.000% * 0.9586% (1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HN GLU- 56 31.06 +/- 7.25 0.000% * 0.3277% (0.34 0.02 0.02) = 0.000% Distance limit 5.26 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 = 0.922, support = 4.49, residual support = 35.8: * O HB2 GLU- 56 - HN GLU- 56 3.42 +/- 0.58 99.834% * 96.5256% (0.92 4.49 35.76) = 99.999% kept HB VAL 65 - HN GLU- 56 12.73 +/- 1.68 0.071% * 0.3386% (0.73 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 56 16.04 +/- 3.84 0.036% * 0.3386% (0.73 0.02 0.02) = 0.000% HB3 LEU 43 - HN GLU- 56 17.21 +/- 1.12 0.009% * 0.4652% (1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HN GLU- 56 14.55 +/- 0.99 0.022% * 0.1163% (0.25 0.02 0.02) = 0.000% HG2 GLU- 45 - HN GLU- 56 18.13 +/- 0.63 0.006% * 0.2453% (0.53 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 56 24.49 +/- 6.25 0.004% * 0.4002% (0.86 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 56 21.80 +/- 1.10 0.002% * 0.4486% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN GLU- 56 22.31 +/- 5.04 0.006% * 0.1439% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN GLU- 56 23.37 +/- 5.28 0.008% * 0.1163% (0.25 0.02 0.02) = 0.000% HB2 MET 118 - HN GLU- 56 35.03 +/- 8.31 0.001% * 0.2453% (0.53 0.02 0.02) = 0.000% HB VAL 87 - HN GLU- 56 33.01 +/- 1.54 0.000% * 0.4411% (0.94 0.02 0.02) = 0.000% HB VAL 125 - HN GLU- 56 50.13 +/-11.87 0.000% * 0.1750% (0.37 0.02 0.02) = 0.000% Distance limit 5.30 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 = 0.686, support = 4.88, residual support = 35.8: * O HA GLU- 56 - HN GLU- 56 2.74 +/- 0.28 98.449% * 93.5492% (0.69 4.88 35.76) = 99.995% kept HA GLU- 54 - HN GLU- 56 5.90 +/- 0.76 1.245% * 0.3157% (0.57 0.02 0.02) = 0.004% HA PRO 52 - HN GLU- 56 8.21 +/- 0.26 0.163% * 0.2500% (0.45 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 56 9.55 +/- 0.61 0.068% * 0.4658% (0.83 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 56 10.52 +/- 1.02 0.045% * 0.1721% (0.31 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 56 12.96 +/- 1.08 0.012% * 0.1625% (0.29 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 56 15.09 +/- 0.72 0.004% * 0.4658% (0.83 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 56 17.68 +/- 3.55 0.004% * 0.3157% (0.57 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 56 19.12 +/- 4.25 0.002% * 0.5576% (1.00 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 56 19.43 +/- 3.18 0.002% * 0.5466% (0.98 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 56 19.27 +/- 4.62 0.003% * 0.3157% (0.57 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 56 19.85 +/- 0.68 0.001% * 0.2093% (0.37 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 56 19.93 +/- 4.36 0.002% * 0.0977% (0.17 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 56 23.96 +/- 1.03 0.000% * 0.4837% (0.87 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 56 26.89 +/- 1.25 0.000% * 0.5564% (1.00 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 56 23.86 +/- 1.15 0.000% * 0.2500% (0.45 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 56 23.77 +/- 1.12 0.000% * 0.2292% (0.41 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 56 37.14 +/- 8.47 0.000% * 0.5576% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 56 27.68 +/- 1.19 0.000% * 0.2500% (0.45 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 56 29.03 +/- 1.36 0.000% * 0.1104% (0.20 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 56 42.21 +/-10.34 0.000% * 0.1390% (0.25 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 231 (7.81, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 4.68, residual support = 23.3: * T HN LYS+ 55 - HN GLU- 56 4.08 +/- 0.35 99.942% * 99.2290% (0.99 4.68 23.27) = 100.000% kept T HN LYS+ 63 - HN GLU- 56 17.17 +/- 0.68 0.022% * 0.2422% (0.57 0.02 0.02) = 0.000% HN THR 46 - HN GLU- 56 16.04 +/- 0.68 0.034% * 0.0952% (0.22 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 56 28.47 +/- 1.18 0.001% * 0.3269% (0.76 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 56 31.41 +/- 1.55 0.001% * 0.1067% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.31, 8.74, 124.39 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 3.99, residual support = 23.3: HB2 LYS+ 55 - HN GLU- 56 3.91 +/- 0.95 98.059% * 98.2243% (0.73 3.99 23.27) = 99.995% kept HG13 ILE 101 - HN GLU- 56 9.16 +/- 1.04 1.565% * 0.1883% (0.28 0.02 0.02) = 0.003% QG2 THR 46 - HN GLU- 56 12.60 +/- 0.72 0.167% * 0.5176% (0.76 0.02 0.02) = 0.001% QB ALA 103 - HN GLU- 56 13.53 +/- 0.83 0.103% * 0.6406% (0.94 0.02 0.02) = 0.001% HB2 ARG+ 22 - HN GLU- 56 14.28 +/- 1.47 0.105% * 0.2784% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN GLU- 56 28.65 +/- 1.20 0.001% * 0.1508% (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 = 20.0: * O QB ALA 42 - HN ALA 42 2.14 +/- 0.05 99.982% * 96.4856% (0.69 3.63 20.02) = 100.000% kept HD3 LYS+ 81 - HN ALA 42 11.49 +/- 1.23 0.005% * 0.3179% (0.41 0.02 0.02) = 0.000% HG13 ILE 29 - HN ALA 42 12.82 +/- 0.97 0.002% * 0.6709% (0.87 0.02 0.02) = 0.000% HG12 ILE 29 - HN ALA 42 12.80 +/- 0.88 0.002% * 0.5312% (0.69 0.02 0.02) = 0.000% HB ILE 19 - HN ALA 42 11.13 +/- 0.25 0.005% * 0.1928% (0.25 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 42 16.39 +/- 0.39 0.001% * 0.7316% (0.94 0.02 0.02) = 0.000% HG LEU 17 - HN ALA 42 14.69 +/- 0.35 0.001% * 0.2150% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 42 15.80 +/- 0.79 0.001% * 0.2638% (0.34 0.02 0.02) = 0.000% HB3 LEU 90 - HN ALA 42 25.39 +/- 0.95 0.000% * 0.5910% (0.76 0.02 0.02) = 0.000% Distance limit 4.11 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 = 12.2: * HB3 SER 41 - HN ALA 42 3.17 +/- 0.35 99.993% * 96.8403% (1.00 1.84 12.18) = 100.000% kept HD3 PRO 86 - HN ALA 42 16.48 +/- 0.54 0.006% * 0.8436% (0.80 0.02 0.02) = 0.000% HA2 GLY 92 - HN ALA 42 24.24 +/- 0.55 0.001% * 0.5543% (0.53 0.02 0.02) = 0.000% HD3 PRO 112 - HN ALA 42 33.45 +/- 4.33 0.000% * 0.9967% (0.94 0.02 0.02) = 0.000% HD3 PRO 116 - HN ALA 42 40.83 +/- 7.38 0.000% * 0.7651% (0.73 0.02 0.02) = 0.000% Distance limit 4.66 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 = 20.0: * O HA ALA 42 - HN ALA 42 2.86 +/- 0.01 99.963% * 95.3532% (0.73 3.25 20.02) = 100.000% kept HB3 SER 49 - HN ALA 42 12.75 +/- 0.69 0.014% * 0.4505% (0.56 0.02 0.02) = 0.000% HA SER 49 - HN ALA 42 13.74 +/- 0.35 0.008% * 0.6474% (0.80 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 42 13.27 +/- 0.23 0.010% * 0.4904% (0.61 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 42 15.62 +/- 0.37 0.004% * 0.2248% (0.28 0.02 0.02) = 0.000% HA GLU- 10 - HN ALA 42 20.79 +/- 0.86 0.001% * 0.4254% (0.53 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 42 23.19 +/- 0.37 0.000% * 0.4254% (0.53 0.02 0.02) = 0.000% HA GLU- 12 - HN ALA 42 26.13 +/- 0.93 0.000% * 0.7925% (0.98 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 42 30.03 +/- 2.96 0.000% * 0.7649% (0.94 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 42 29.30 +/- 2.44 0.000% * 0.4254% (0.53 0.02 0.02) = 0.000% Distance limit 5.07 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 = 12.2: * T HN SER 41 - HN ALA 42 2.58 +/- 0.05 99.967% * 98.8838% (1.00 3.00 12.18) = 100.000% kept HN SER 77 - HN ALA 42 10.07 +/- 0.25 0.029% * 0.4274% (0.65 0.02 0.02) = 0.000% HN ALA 33 - HN ALA 42 14.20 +/- 0.28 0.004% * 0.1157% (0.17 0.02 0.02) = 0.000% HN GLN 16 - HN ALA 42 21.20 +/- 0.54 0.000% * 0.5731% (0.87 0.02 0.02) = 0.000% Distance limit 4.99 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 = 0.945, support = 2.31, residual support = 14.1: * QG2 THR 39 - HN ALA 42 4.54 +/- 0.04 93.755% * 95.2923% (0.94 2.31 14.12) = 99.981% kept HG LEU 67 - HN ALA 42 9.05 +/- 0.92 1.906% * 0.3274% (0.37 0.02 0.02) = 0.007% QB ALA 37 - HN ALA 42 8.10 +/- 0.11 2.915% * 0.1942% (0.22 0.02 0.02) = 0.006% HG2 LYS+ 78 - HN ALA 42 12.61 +/- 1.20 0.290% * 0.6986% (0.80 0.02 0.02) = 0.002% HG3 LYS+ 81 - HN ALA 42 10.43 +/- 1.17 0.804% * 0.1726% (0.20 0.02 0.02) = 0.002% HG13 ILE 68 - HN ALA 42 13.87 +/- 0.76 0.122% * 0.8724% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN ALA 42 15.83 +/- 0.31 0.053% * 0.3911% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 42 18.06 +/- 0.61 0.024% * 0.6667% (0.76 0.02 0.02) = 0.000% QB ALA 93 - HN ALA 42 16.70 +/- 0.53 0.038% * 0.3587% (0.41 0.02 0.02) = 0.000% HG13 ILE 100 - HN ALA 42 17.07 +/- 0.72 0.034% * 0.3587% (0.41 0.02 0.02) = 0.000% HB3 LEU 17 - HN ALA 42 16.41 +/- 0.42 0.043% * 0.2426% (0.28 0.02 0.02) = 0.000% QB ALA 11 - HN ALA 42 19.65 +/- 1.01 0.015% * 0.4246% (0.49 0.02 0.02) = 0.000% Distance limit 5.38 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 2.42 +/- 0.06 99.999% * 99.6314% (0.80 4.36 22.70) = 100.000% kept HN LYS+ 72 - HN ALA 42 16.10 +/- 0.15 0.001% * 0.2557% (0.45 0.02 0.02) = 0.000% HN MET 126 - HN ALA 42 59.68 +/-15.17 0.000% * 0.1129% (0.20 0.02 0.02) = 0.000% Distance limit 4.96 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 = 2.95, residual support = 14.1: * T HN THR 39 - HN ALA 42 2.87 +/- 0.10 98.997% * 98.3428% (0.99 2.95 14.12) = 99.993% kept HN VAL 80 - HN ALA 42 6.23 +/- 0.17 0.988% * 0.6709% (1.00 0.02 0.42) = 0.007% HN VAL 73 - HN ALA 42 14.91 +/- 0.14 0.005% * 0.6591% (0.98 0.02 0.02) = 0.000% HN LYS+ 20 - HN ALA 42 13.41 +/- 0.32 0.010% * 0.3273% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 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) Peak 242 (4.29, 8.46, 124.23 ppm): 45 chemical-shift based assignments, quality = 0.921, support = 2.55, residual support = 8.99: * O HA THR 106 - HN GLU- 107 2.21 +/- 0.06 98.603% * 90.5742% (0.92 2.55 8.99) = 99.999% kept HA ILE 29 - HN GLU- 10 6.14 +/- 1.72 0.879% * 0.0694% (0.09 0.02 0.02) = 0.001% HA VAL 94 - HN GLU- 18 6.61 +/- 0.46 0.154% * 0.1107% (0.14 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 18 6.68 +/- 0.54 0.150% * 0.1038% (0.13 0.02 0.50) = 0.000% HA PRO 52 - HN GLU- 10 9.28 +/- 2.49 0.074% * 0.1121% (0.15 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 18 8.42 +/- 0.89 0.039% * 0.1038% (0.13 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 18 9.13 +/- 1.03 0.025% * 0.1534% (0.20 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 10 10.87 +/- 2.07 0.024% * 0.1195% (0.15 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 18 9.36 +/- 0.14 0.017% * 0.0642% (0.08 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 10 13.14 +/- 2.54 0.005% * 0.1657% (0.21 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 10 12.31 +/- 1.71 0.005% * 0.1121% (0.15 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 107 18.57 +/- 4.43 0.002% * 0.2673% (0.35 0.02 0.02) = 0.000% HA ASP- 36 - HN GLU- 18 12.89 +/- 0.28 0.003% * 0.1484% (0.19 0.02 0.02) = 0.000% HA ALA 93 - HN GLU- 18 10.51 +/- 0.56 0.009% * 0.0381% (0.05 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 107 14.47 +/- 0.87 0.001% * 0.1776% (0.23 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 10 14.48 +/- 2.10 0.002% * 0.1121% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 18 13.74 +/- 0.60 0.002% * 0.1038% (0.13 0.02 0.02) = 0.000% HA ALA 93 - HN GLU- 10 14.48 +/- 2.04 0.002% * 0.0411% (0.05 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 10 16.99 +/- 3.44 0.001% * 0.0694% (0.09 0.02 0.02) = 0.000% HA ASP- 36 - HN GLU- 10 18.28 +/- 1.44 0.000% * 0.1603% (0.21 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 107 25.00 +/- 3.51 0.000% * 0.4319% (0.56 0.02 0.02) = 0.000% HA CYS 121 - HN GLU- 107 36.46 +/- 6.73 0.000% * 0.7058% (0.91 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 107 38.33 +/- 7.78 0.000% * 0.5948% (0.77 0.02 0.02) = 0.000% HB3 CYS 121 - HN GLU- 107 36.99 +/- 6.50 0.000% * 0.7058% (0.91 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 18 21.28 +/- 2.03 0.000% * 0.0642% (0.08 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 107 27.05 +/- 2.74 0.000% * 0.2673% (0.35 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 19.18 +/- 0.33 0.000% * 0.0381% (0.05 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 27.53 +/- 2.00 0.000% * 0.1585% (0.21 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 10 22.26 +/- 0.84 0.000% * 0.0411% (0.05 0.02 0.02) = 0.000% HA ASP- 36 - HN GLU- 107 35.78 +/- 1.82 0.000% * 0.6177% (0.80 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 10 23.83 +/- 1.32 0.000% * 0.0461% (0.06 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 107 35.16 +/- 2.18 0.000% * 0.4319% (0.56 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 107 36.25 +/- 2.22 0.000% * 0.4607% (0.60 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 10 31.77 +/- 2.78 0.000% * 0.1844% (0.24 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 18 24.55 +/- 0.30 0.000% * 0.0427% (0.06 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 107 39.22 +/- 2.26 0.000% * 0.4319% (0.56 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 18 34.03 +/- 1.80 0.000% * 0.1707% (0.22 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 107 43.15 +/- 2.12 0.000% * 0.6386% (0.83 0.02 0.02) = 0.000% HA ALA 93 - HN GLU- 107 39.41 +/- 2.60 0.000% * 0.1585% (0.21 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 10 52.82 +/-12.87 0.000% * 0.1543% (0.20 0.02 0.02) = 0.000% HA CYS 121 - HN GLU- 10 51.20 +/-11.53 0.000% * 0.1831% (0.24 0.02 0.02) = 0.000% HB3 CYS 121 - HN GLU- 10 51.21 +/-11.28 0.000% * 0.1831% (0.24 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 18 56.09 +/-13.06 0.000% * 0.1429% (0.19 0.02 0.02) = 0.000% HA CYS 121 - HN GLU- 18 54.47 +/-11.59 0.000% * 0.1695% (0.22 0.02 0.02) = 0.000% HB3 CYS 121 - HN GLU- 18 54.48 +/-11.45 0.000% * 0.1695% (0.22 0.02 0.02) = 0.000% Distance limit 4.16 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 = 0.217, support = 6.75, residual support = 76.4: HG2 GLU- 18 - HN GLU- 18 2.20 +/- 0.13 95.174% * 88.2876% (0.22 6.75 76.43) = 99.984% kept HB3 GLN 16 - HN GLU- 10 5.20 +/- 1.08 4.235% * 0.2824% (0.23 0.02 3.67) = 0.014% HB3 GLN 16 - HN GLU- 18 6.05 +/- 0.58 0.273% * 0.2614% (0.22 0.02 0.02) = 0.001% HG2 GLU- 18 - HN GLU- 10 8.35 +/- 2.03 0.208% * 0.2824% (0.23 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN GLU- 18 7.67 +/- 0.70 0.063% * 0.1510% (0.13 0.02 0.50) = 0.000% HB3 ARG+ 53 - HN GLU- 10 11.11 +/- 2.87 0.019% * 0.1979% (0.16 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 10 10.95 +/- 2.37 0.016% * 0.1748% (0.15 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 107 14.55 +/- 1.88 0.003% * 0.4565% (0.38 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 107 17.28 +/- 3.10 0.001% * 0.7089% (0.59 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 107 16.38 +/- 3.16 0.002% * 0.2738% (0.23 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 10 13.33 +/- 1.61 0.003% * 0.1631% (0.14 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 18 14.47 +/- 0.96 0.001% * 0.1618% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 107 17.12 +/- 1.70 0.001% * 0.2769% (0.23 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLU- 107 17.09 +/- 2.98 0.001% * 0.1713% (0.14 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLU- 18 16.71 +/- 0.98 0.001% * 0.1832% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 107 22.25 +/- 3.06 0.000% * 0.6735% (0.56 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLU- 107 26.25 +/- 4.07 0.000% * 0.7628% (0.63 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLU- 10 17.09 +/- 1.79 0.001% * 0.0445% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 107 35.54 +/- 6.78 0.000% * 0.9275% (0.77 0.02 0.02) = 0.000% HB3 GLN 16 - HN GLU- 107 33.62 +/- 2.81 0.000% * 1.0884% (0.90 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLU- 18 19.36 +/- 0.57 0.000% * 0.0412% (0.03 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 107 41.57 +/- 8.17 0.000% * 0.9275% (0.77 0.02 0.02) = 0.000% HG2 GLU- 18 - HN GLU- 107 36.05 +/- 2.43 0.000% * 1.0884% (0.90 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 10 25.49 +/- 1.44 0.000% * 0.1185% (0.10 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 107 35.02 +/- 2.34 0.000% * 0.6287% (0.52 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 18 26.34 +/- 0.60 0.000% * 0.1097% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 10 27.92 +/- 1.37 0.000% * 0.0718% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 18 27.66 +/- 0.75 0.000% * 0.0665% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 10 50.19 +/-13.13 0.000% * 0.2407% (0.20 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 10 55.01 +/-14.06 0.000% * 0.2407% (0.20 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 10 38.45 +/- 6.08 0.000% * 0.1840% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 18 53.45 +/-13.40 0.000% * 0.2228% (0.19 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 18 58.25 +/-14.43 0.000% * 0.2228% (0.19 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 18 41.48 +/- 5.85 0.000% * 0.1703% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 10 37.74 +/- 5.57 0.000% * 0.0710% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 18 40.70 +/- 5.35 0.000% * 0.0658% (0.05 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.81, 8.47, 124.23 ppm): 9 chemical-shift based assignments, quality = 0.372, support = 6.35, residual support = 76.4: O HA GLU- 18 - HN GLU- 18 2.53 +/- 0.03 98.994% * 96.1195% (0.37 6.35 76.43) = 99.996% kept HA GLU- 18 - HN GLU- 10 8.12 +/- 1.98 0.998% * 0.3707% (0.45 0.02 0.02) = 0.004% HA LEU 23 - HN GLU- 10 13.92 +/- 1.76 0.005% * 0.3124% (0.38 0.02 0.02) = 0.000% HA LEU 23 - HN GLU- 18 16.33 +/- 0.18 0.001% * 0.2552% (0.31 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 18 17.05 +/- 0.33 0.001% * 0.2995% (0.37 0.02 0.02) = 0.000% HA LEU 23 - HN GLU- 107 21.12 +/- 2.27 0.000% * 0.6774% (0.83 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 10 20.85 +/- 0.83 0.000% * 0.3666% (0.45 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 107 30.12 +/- 1.71 0.000% * 0.7949% (0.98 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 107 35.69 +/- 2.27 0.000% * 0.8038% (0.99 0.02 0.02) = 0.000% Distance limit 5.40 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 = 0.852, support = 2.75, residual support = 10.2: * HG3 GLU- 107 - HN GLU- 107 3.58 +/- 0.55 59.914% * 91.8794% (0.85 2.76 10.18) = 99.951% kept HG3 GLU- 10 - HN GLU- 10 4.35 +/- 0.25 18.607% * 0.0640% (0.08 0.02 12.39) = 0.022% HG3 GLN 16 - HN GLU- 10 5.54 +/- 1.21 11.306% * 0.0579% (0.07 0.02 3.67) = 0.012% HB3 ASN 15 - HN GLU- 10 6.70 +/- 1.47 4.177% * 0.0913% (0.12 0.02 0.02) = 0.007% HG3 GLU- 10 - HN GLU- 18 9.14 +/- 2.80 2.905% * 0.0592% (0.08 0.02 0.02) = 0.003% HG3 GLN 16 - HN GLU- 18 6.87 +/- 1.31 2.142% * 0.0536% (0.07 0.02 0.02) = 0.002% HG3 GLU- 54 - HN GLU- 10 11.57 +/- 2.77 0.237% * 0.1809% (0.23 0.02 0.02) = 0.001% HB3 ASN 15 - HN GLU- 18 8.93 +/- 1.32 0.480% * 0.0845% (0.11 0.02 0.02) = 0.001% HB3 PRO 112 - HN GLU- 107 16.31 +/- 3.07 0.052% * 0.5617% (0.72 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 107 16.38 +/- 3.16 0.027% * 0.7066% (0.90 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 18 10.24 +/- 0.51 0.106% * 0.1642% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 107 29.03 +/- 6.02 0.006% * 0.6480% (0.83 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 10 14.59 +/- 1.13 0.015% * 0.1773% (0.23 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 18 16.78 +/- 1.10 0.006% * 0.1675% (0.21 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 107 24.84 +/- 3.89 0.001% * 0.6973% (0.89 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 107 25.34 +/- 2.06 0.001% * 0.6480% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 107 21.49 +/- 1.65 0.001% * 0.2465% (0.31 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 18 20.77 +/- 0.77 0.002% * 0.1556% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 18 18.15 +/- 0.56 0.004% * 0.0592% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 10 19.10 +/- 0.95 0.003% * 0.0640% (0.08 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 18 17.96 +/- 0.72 0.004% * 0.0433% (0.06 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 107 23.82 +/- 2.25 0.001% * 0.1802% (0.23 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 10 23.25 +/- 0.97 0.001% * 0.1681% (0.21 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 10 19.18 +/- 0.79 0.002% * 0.0467% (0.06 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 107 31.41 +/- 1.88 0.000% * 0.6835% (0.87 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 107 34.10 +/- 4.76 0.000% * 0.2465% (0.31 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 10 33.39 +/- 4.23 0.000% * 0.1731% (0.22 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLU- 107 34.01 +/- 3.48 0.000% * 0.2230% (0.28 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 107 36.77 +/- 2.65 0.000% * 0.3517% (0.45 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 18 35.80 +/- 3.52 0.000% * 0.1602% (0.20 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 10 37.74 +/- 5.57 0.000% * 0.1833% (0.23 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 10 38.07 +/- 6.18 0.000% * 0.1457% (0.19 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 18 40.70 +/- 5.35 0.000% * 0.1697% (0.22 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 18 41.08 +/- 5.95 0.000% * 0.1349% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 10 45.44 +/- 9.47 0.000% * 0.1681% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 18 48.80 +/- 9.52 0.000% * 0.1556% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.205, support = 1.44, residual support = 3.66: HA GLN 16 - HN GLU- 10 3.60 +/- 0.78 91.289% * 69.4553% (0.21 1.44 3.67) = 99.829% kept HA ASN 89 - HN GLU- 18 7.81 +/- 2.28 3.600% * 1.7176% (0.37 0.02 0.02) = 0.097% HA GLN 16 - HN GLU- 18 6.51 +/- 0.14 4.220% * 0.7856% (0.17 0.02 0.02) = 0.052% HA ASN 89 - HN GLU- 10 12.67 +/- 2.64 0.335% * 2.1025% (0.45 0.02 0.02) = 0.011% HA TYR 83 - HN GLU- 18 10.97 +/- 0.54 0.176% * 1.4636% (0.31 0.02 0.02) = 0.004% HA PRO 35 - HN GLU- 18 10.57 +/- 0.29 0.233% * 1.0628% (0.23 0.02 0.02) = 0.004% HA TYR 83 - HN GLU- 10 15.92 +/- 1.61 0.037% * 1.7916% (0.38 0.02 0.02) = 0.001% HA PRO 35 - HN GLU- 10 16.09 +/- 1.60 0.035% * 1.3010% (0.28 0.02 0.02) = 0.001% HA THR 61 - HN GLU- 107 17.64 +/- 2.64 0.021% * 0.9205% (0.20 0.02 0.02) = 0.000% HA VAL 99 - HN GLU- 10 15.73 +/- 1.27 0.023% * 0.6620% (0.14 0.02 0.02) = 0.000% HA VAL 99 - HN GLU- 18 16.16 +/- 0.30 0.018% * 0.5408% (0.12 0.02 0.02) = 0.000% HA VAL 99 - HN GLU- 107 21.45 +/- 1.83 0.005% * 1.4357% (0.31 0.02 0.02) = 0.000% HA THR 61 - HN GLU- 10 21.95 +/- 1.23 0.003% * 0.4245% (0.09 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 107 35.40 +/- 6.44 0.001% * 1.4357% (0.31 0.02 0.02) = 0.000% HA THR 61 - HN GLU- 18 22.34 +/- 0.44 0.003% * 0.3468% (0.07 0.02 0.02) = 0.000% HA TYR 83 - HN GLU- 107 35.13 +/- 2.18 0.000% * 3.8852% (0.83 0.02 0.02) = 0.000% HA GLN 16 - HN GLU- 107 33.36 +/- 2.64 0.000% * 2.0854% (0.45 0.02 0.02) = 0.000% HA PRO 35 - HN GLU- 107 36.83 +/- 1.97 0.000% * 2.8212% (0.60 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 107 42.38 +/- 3.40 0.000% * 4.5593% (0.98 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 10 50.08 +/-11.95 0.000% * 0.6620% (0.14 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 18 53.37 +/-12.11 0.000% * 0.5408% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 247 (2.03, 8.46, 124.23 ppm): 48 chemical-shift based assignments, quality = 0.39, support = 1.82, residual support = 7.6: * O HB3 GLU- 107 - HN GLU- 107 3.32 +/- 0.35 17.806% * 65.5814% (0.52 2.43 10.18) = 74.650% kept O HB2 GLU- 18 - HN GLU- 18 3.27 +/- 0.46 18.320% * 20.9443% (0.07 5.93 76.43) = 24.528% O HB3 GLU- 10 - HN GLU- 10 2.72 +/- 0.35 47.472% * 0.2064% (0.20 0.02 12.39) = 0.626% HB3 PRO 31 - HN GLU- 10 4.57 +/- 1.52 13.814% * 0.1889% (0.18 0.02 0.02) = 0.167% HB3 GLU- 10 - HN GLU- 18 7.91 +/- 2.72 1.496% * 0.1911% (0.19 0.02 0.02) = 0.018% HB3 PRO 31 - HN GLU- 18 5.62 +/- 0.19 0.692% * 0.1748% (0.17 0.02 0.02) = 0.008% HB3 LYS+ 110 - HN GLU- 107 11.13 +/- 0.84 0.013% * 0.9336% (0.90 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN GLU- 10 8.75 +/- 1.66 0.132% * 0.0550% (0.05 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 18 9.72 +/- 2.60 0.130% * 0.0509% (0.05 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 10 9.39 +/- 1.98 0.075% * 0.0763% (0.07 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 107 14.11 +/- 1.84 0.005% * 0.9010% (0.87 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 107 15.57 +/- 3.19 0.012% * 0.2648% (0.26 0.02 0.02) = 0.000% HB3 GLU- 64 - HN GLU- 107 14.53 +/- 1.79 0.004% * 0.7955% (0.77 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 10 12.63 +/- 2.55 0.012% * 0.2281% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 107 16.38 +/- 3.16 0.005% * 0.6096% (0.59 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 18 12.24 +/- 0.85 0.007% * 0.1572% (0.15 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 107 23.11 +/- 3.23 0.000% * 0.8792% (0.85 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 18 17.55 +/- 0.60 0.001% * 0.2112% (0.20 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 26.28 +/- 4.86 0.000% * 0.5011% (0.49 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 107 23.19 +/- 2.54 0.000% * 0.5392% (0.52 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 10 18.46 +/- 2.05 0.001% * 0.1698% (0.16 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 18 18.66 +/- 0.49 0.000% * 0.1295% (0.13 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 25.17 +/- 1.81 0.000% * 0.5326% (0.52 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 10 19.54 +/- 0.73 0.000% * 0.1399% (0.14 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 18 19.17 +/- 0.37 0.000% * 0.1279% (0.12 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 10 21.98 +/- 1.69 0.000% * 0.2338% (0.23 0.02 0.02) = 0.000% HB3 GLU- 64 - HN GLU- 10 22.79 +/- 1.47 0.000% * 0.2064% (0.20 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 21.57 +/- 0.88 0.000% * 0.1382% (0.13 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 18 23.32 +/- 0.82 0.000% * 0.2164% (0.21 0.02 0.02) = 0.000% HB3 GLU- 64 - HN GLU- 18 23.74 +/- 0.51 0.000% * 0.1911% (0.19 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 107 31.72 +/- 5.78 0.000% * 0.2120% (0.21 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 107 33.69 +/- 3.63 0.000% * 0.7955% (0.77 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 107 35.29 +/- 2.85 0.000% * 0.7279% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 10 35.79 +/- 4.96 0.000% * 0.2422% (0.23 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 35.33 +/- 2.24 0.000% * 0.2940% (0.28 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 10 32.74 +/- 3.75 0.000% * 0.1399% (0.14 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 107 41.53 +/- 2.08 0.000% * 0.6542% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 18 38.73 +/- 4.62 0.000% * 0.2242% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 10 37.74 +/- 5.57 0.000% * 0.1582% (0.15 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 18 35.07 +/- 2.95 0.000% * 0.1295% (0.13 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 107 38.64 +/- 2.38 0.000% * 0.2120% (0.21 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 10 37.62 +/- 5.87 0.000% * 0.0687% (0.07 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 10 43.02 +/- 8.88 0.000% * 0.1300% (0.13 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 18 40.70 +/- 5.35 0.000% * 0.1464% (0.14 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 46.43 +/- 8.67 0.000% * 0.1204% (0.12 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 18 40.56 +/- 5.59 0.000% * 0.0636% (0.06 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 10 47.05 +/-10.60 0.000% * 0.0550% (0.05 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 18 50.37 +/-10.64 0.000% * 0.0509% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.333, support = 2.35, residual support = 3.67: HN GLN 16 - HN GLU- 10 4.19 +/- 0.62 93.428% * 90.2030% (0.33 2.35 3.67) = 99.951% kept HN GLN 16 - HN GLU- 18 6.85 +/- 0.58 6.523% * 0.6272% (0.27 0.02 0.02) = 0.049% HN SER 41 - HN GLU- 18 17.21 +/- 0.29 0.024% * 0.8467% (0.37 0.02 0.02) = 0.000% HN SER 41 - HN GLU- 10 20.24 +/- 0.69 0.009% * 1.0364% (0.45 0.02 0.02) = 0.000% HN SER 77 - HN GLU- 18 20.29 +/- 0.33 0.009% * 0.6917% (0.30 0.02 0.02) = 0.000% HN SER 41 - HN GLU- 107 27.38 +/- 1.67 0.001% * 2.2475% (0.98 0.02 0.02) = 0.000% HN SER 77 - HN GLU- 10 23.90 +/- 0.99 0.003% * 0.8466% (0.37 0.02 0.02) = 0.000% HN SER 77 - HN GLU- 107 30.20 +/- 2.50 0.001% * 1.8360% (0.80 0.02 0.02) = 0.000% HN GLN 16 - HN GLU- 107 35.28 +/- 2.64 0.000% * 1.6650% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.197, support = 1.69, residual support = 5.69: * HB3 GLU- 10 - HN ALA 11 3.97 +/- 0.34 84.684% * 80.1152% (0.20 1.70 5.70) = 99.827% kept HB3 PRO 31 - HN ALA 11 6.49 +/- 1.79 15.130% * 0.7626% (0.16 0.02 0.02) = 0.170% HB3 GLU- 54 - HN ALA 11 14.27 +/- 3.81 0.168% * 1.2574% (0.26 0.02 0.02) = 0.003% HG3 PRO 86 - HN ALA 11 20.26 +/- 3.10 0.007% * 3.0516% (0.64 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ALA 11 23.43 +/- 0.76 0.002% * 3.0313% (0.63 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ALA 11 25.29 +/- 1.15 0.001% * 2.1586% (0.45 0.02 0.02) = 0.000% HB ILE 101 - HN ALA 11 22.58 +/- 2.40 0.003% * 0.8504% (0.18 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ALA 11 25.49 +/- 2.05 0.002% * 1.3712% (0.29 0.02 0.02) = 0.000% HB VAL 62 - HN ALA 11 26.11 +/- 1.31 0.001% * 1.1479% (0.24 0.02 0.02) = 0.000% HB3 GLU- 64 - HN ALA 11 26.37 +/- 2.00 0.001% * 0.9440% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN ALA 11 38.40 +/- 5.52 0.000% * 2.3373% (0.49 0.02 0.02) = 0.000% HG2 PRO 112 - HN ALA 11 40.33 +/- 6.13 0.000% * 2.0868% (0.44 0.02 0.02) = 0.000% HB3 GLU- 107 - HN ALA 11 35.75 +/- 4.05 0.000% * 0.4139% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN ALA 11 51.41 +/-12.87 0.000% * 0.4719% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.0983, support = 2.07, residual support = 5.7: * O HA GLU- 10 - HN ALA 11 2.26 +/- 0.05 98.719% * 79.0152% (0.10 2.07 5.70) = 99.933% kept HA GLU- 12 - HN ALA 11 4.96 +/- 0.67 1.271% * 4.1295% (0.53 0.02 4.25) = 0.067% HA GLU- 54 - HN ALA 11 14.85 +/- 4.23 0.008% * 0.7628% (0.10 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 11 18.99 +/- 1.40 0.000% * 3.2865% (0.42 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 11 21.90 +/- 2.42 0.000% * 4.8460% (0.63 0.02 0.02) = 0.000% HA SER 49 - HN ALA 11 19.39 +/- 1.83 0.000% * 1.6864% (0.22 0.02 0.02) = 0.000% HA ALA 42 - HN ALA 11 22.64 +/- 0.72 0.000% * 1.3746% (0.18 0.02 0.02) = 0.000% HA VAL 65 - HN ALA 11 22.97 +/- 1.78 0.000% * 0.8658% (0.11 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 11 24.59 +/- 1.70 0.000% * 0.6691% (0.09 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 11 36.86 +/- 4.52 0.000% * 2.6011% (0.34 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 11 36.54 +/- 4.51 0.000% * 0.7628% (0.10 0.02 0.02) = 0.000% Distance limit 4.23 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 = 2.14, residual support = 6.96: * O QB ALA 11 - HN ALA 11 2.63 +/- 0.35 99.663% * 95.4326% (0.39 2.14 6.96) = 99.996% kept HB3 LEU 17 - HN ALA 11 7.58 +/- 0.77 0.297% * 1.2260% (0.53 0.02 0.02) = 0.004% HB3 LYS+ 20 - HN ALA 11 12.45 +/- 1.66 0.033% * 0.9495% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN ALA 11 14.84 +/- 2.56 0.006% * 0.3268% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ALA 11 23.63 +/- 2.19 0.000% * 1.3550% (0.59 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 11 20.79 +/- 1.24 0.001% * 0.2571% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 11 24.77 +/- 2.03 0.000% * 0.4530% (0.20 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.959, support = 6.67, residual support = 45.5: * T HN GLU- 54 - HN ARG+ 53 2.48 +/- 0.07 99.999% * 99.1551% (0.96 6.67 45.52) = 100.000% kept HN LYS+ 66 - HN ARG+ 53 17.19 +/- 0.49 0.001% * 0.2762% (0.89 0.02 0.02) = 0.000% T HN GLU- 54 - HN CYS 123 46.84 +/-12.11 0.000% * 0.2947% (0.95 0.02 0.02) = 0.000% HN LYS+ 66 - HN CYS 123 48.37 +/-13.41 0.000% * 0.2739% (0.88 0.02 0.02) = 0.000% Distance limit 5.36 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) Peak 270 (1.77, 8.43, 123.73 ppm): 24 chemical-shift based assignments, quality = 0.83, support = 5.14, residual support = 55.8: * HG3 ARG+ 53 - HN ARG+ 53 2.70 +/- 0.79 99.413% * 94.1308% (0.83 5.14 55.84) = 99.999% kept HB3 LEU 23 - HN ARG+ 53 8.38 +/- 0.70 0.381% * 0.0868% (0.20 0.02 0.02) = 0.000% HG2 PRO 31 - HN ARG+ 53 11.57 +/- 0.77 0.053% * 0.2838% (0.64 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 53 11.21 +/- 0.62 0.053% * 0.2661% (0.60 0.02 0.02) = 0.000% HB2 LEU 17 - HN ARG+ 53 12.36 +/- 0.71 0.035% * 0.1967% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN CYS 123 12.29 +/- 1.36 0.052% * 0.0968% (0.22 0.02 0.02) = 0.000% HB3 GLU- 18 - HN ARG+ 53 16.76 +/- 0.97 0.006% * 0.4348% (0.98 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN ARG+ 53 19.91 +/- 1.30 0.002% * 0.4234% (0.96 0.02 0.02) = 0.000% HG2 ARG+ 84 - HN ARG+ 53 21.78 +/- 1.56 0.001% * 0.4300% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ARG+ 53 23.41 +/- 0.87 0.001% * 0.3014% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 53 22.77 +/- 0.61 0.001% * 0.1220% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN CYS 123 46.93 +/-12.64 0.000% * 0.2988% (0.68 0.02 0.02) = 0.000% HB3 LEU 23 - HN CYS 123 48.00 +/-13.41 0.001% * 0.0861% (0.19 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN CYS 123 46.92 +/-11.80 0.000% * 0.3633% (0.82 0.02 0.02) = 0.000% HD3 PRO 59 - HN CYS 123 44.96 +/-11.15 0.000% * 0.2638% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 53 26.71 +/- 4.74 0.000% * 0.1220% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN CYS 123 36.42 +/- 6.62 0.000% * 0.1209% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN CYS 123 46.13 +/-12.39 0.000% * 0.1209% (0.27 0.02 0.02) = 0.000% HB3 GLU- 18 - HN CYS 123 57.51 +/-13.79 0.000% * 0.4311% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 53 38.73 +/- 9.20 0.000% * 0.0977% (0.22 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN CYS 123 58.79 +/-14.17 0.000% * 0.4198% (0.95 0.02 0.02) = 0.000% HG2 ARG+ 84 - HN CYS 123 59.48 +/-14.25 0.000% * 0.4264% (0.97 0.02 0.02) = 0.000% HG2 PRO 31 - HN CYS 123 54.12 +/-12.54 0.000% * 0.2814% (0.64 0.02 0.02) = 0.000% HB2 LEU 17 - HN CYS 123 54.88 +/-13.22 0.000% * 0.1950% (0.44 0.02 0.02) = 0.000% Distance limit 5.09 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 = 0.991, support = 6.08, residual support = 24.0: * O HB2 PRO 52 - HN ARG+ 53 3.21 +/- 0.04 93.513% * 93.7557% (0.99 6.08 24.02) = 99.984% kept HG3 GLU- 10 - HN ARG+ 53 10.74 +/- 5.10 6.242% * 0.2123% (0.68 0.02 0.02) = 0.015% HB2 GLU- 50 - HN ARG+ 53 10.61 +/- 0.17 0.072% * 0.2582% (0.83 0.02 0.02) = 0.000% HA1 GLY 58 - HN ARG+ 53 10.90 +/- 0.84 0.071% * 0.2245% (0.72 0.02 0.02) = 0.000% HG3 GLN 16 - HN ARG+ 53 12.69 +/- 1.43 0.031% * 0.2245% (0.72 0.02 0.02) = 0.000% HB3 ASN 15 - HN ARG+ 53 13.51 +/- 2.46 0.031% * 0.1626% (0.52 0.02 0.02) = 0.000% HG3 MET 126 - HN CYS 123 12.89 +/- 0.86 0.025% * 0.1859% (0.60 0.02 0.02) = 0.000% HG3 MET 97 - HN ARG+ 53 17.40 +/- 1.02 0.004% * 0.2245% (0.72 0.02 0.02) = 0.000% HG3 GLU- 18 - HN ARG+ 53 18.25 +/- 0.72 0.003% * 0.2772% (0.89 0.02 0.02) = 0.000% HB3 GLU- 45 - HN ARG+ 53 18.45 +/- 0.36 0.003% * 0.2475% (0.80 0.02 0.02) = 0.000% HG3 GLN 102 - HN ARG+ 53 20.85 +/- 0.92 0.001% * 0.2983% (0.96 0.02 0.02) = 0.000% HG3 GLU- 109 - HN ARG+ 53 25.89 +/- 4.29 0.001% * 0.3084% (0.99 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 123 28.19 +/- 3.99 0.000% * 0.3063% (0.98 0.02 0.02) = 0.000% HG2 PRO 112 - HN ARG+ 53 30.17 +/- 6.22 0.000% * 0.3089% (0.99 0.02 0.02) = 0.000% HG3 GLN 102 - HN CYS 123 47.95 +/-14.01 0.000% * 0.2958% (0.95 0.02 0.02) = 0.000% HG3 GLU- 107 - HN ARG+ 53 26.29 +/- 5.02 0.001% * 0.0477% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 123 43.95 +/-10.85 0.000% * 0.2225% (0.72 0.02 0.02) = 0.000% HB2 PRO 52 - HN CYS 123 48.61 +/-12.28 0.000% * 0.3058% (0.98 0.02 0.02) = 0.000% HG3 GLU- 109 - HN CYS 123 36.26 +/- 5.59 0.000% * 0.3058% (0.98 0.02 0.02) = 0.000% HG3 MET 97 - HN CYS 123 54.18 +/-14.70 0.000% * 0.2225% (0.72 0.02 0.02) = 0.000% HG3 GLN 16 - HN CYS 123 56.09 +/-14.42 0.000% * 0.2225% (0.72 0.02 0.02) = 0.000% HB2 GLU- 50 - HN CYS 123 48.54 +/-11.41 0.000% * 0.2560% (0.82 0.02 0.02) = 0.000% HG3 GLU- 10 - HN CYS 123 54.32 +/-13.91 0.000% * 0.2105% (0.68 0.02 0.02) = 0.000% HB3 ASN 15 - HN CYS 123 57.23 +/-15.18 0.000% * 0.1612% (0.52 0.02 0.02) = 0.000% HB3 GLU- 45 - HN CYS 123 48.99 +/-12.02 0.000% * 0.2454% (0.79 0.02 0.02) = 0.000% HG3 MET 126 - HN ARG+ 53 57.38 +/-13.19 0.000% * 0.1875% (0.60 0.02 0.02) = 0.000% HG3 GLU- 18 - HN CYS 123 58.94 +/-13.75 0.000% * 0.2748% (0.88 0.02 0.02) = 0.000% HG3 GLU- 107 - HN CYS 123 39.51 +/- 7.82 0.000% * 0.0473% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.70, 8.34, 123.66 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 0.0163, residual support = 0.0163: HG13 ILE 19 - HN ASN 76 14.39 +/- 0.69 83.195% * 23.1665% (0.23 0.02 0.02) = 81.289% kept HG2 PRO 52 - HN ASN 76 21.98 +/- 0.55 6.669% * 30.2463% (0.30 0.02 0.02) = 8.508% HB2 GLN 16 - HN ASN 76 22.71 +/- 0.75 5.628% * 28.4849% (0.28 0.02 0.02) = 6.762% HD3 LYS+ 55 - HN ASN 76 23.92 +/- 1.83 4.508% * 18.1023% (0.18 0.02 0.02) = 3.442% Distance limit 5.50 A violated in 20 structures by 8.89 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 = 3.44, residual support = 8.61: * O HA LYS+ 66 - HN LEU 67 2.24 +/- 0.07 99.994% * 96.3491% (0.97 3.44 8.61) = 100.000% kept HB THR 24 - HN LEU 67 13.87 +/- 1.13 0.002% * 0.2825% (0.49 0.02 0.02) = 0.000% HA THR 95 - HN LEU 67 13.92 +/- 0.38 0.002% * 0.2825% (0.49 0.02 0.02) = 0.000% HA PRO 104 - HN LEU 67 15.28 +/- 0.46 0.001% * 0.3520% (0.61 0.02 0.02) = 0.000% HA ASN 57 - HN LEU 67 16.57 +/- 0.87 0.001% * 0.2602% (0.45 0.02 0.02) = 0.000% HA PRO 86 - HN LEU 67 21.54 +/- 0.47 0.000% * 0.5357% (0.92 0.02 0.02) = 0.000% HA HIS+ 14 - HN LEU 67 24.82 +/- 1.11 0.000% * 0.5752% (0.99 0.02 0.02) = 0.000% HA PRO 112 - HN LEU 67 31.94 +/- 4.97 0.000% * 0.4647% (0.80 0.02 0.02) = 0.000% HA PRO 116 - HN LEU 67 39.76 +/- 8.84 0.000% * 0.5034% (0.87 0.02 0.02) = 0.000% HA LYS+ 111 - HN LEU 67 29.98 +/- 3.87 0.000% * 0.3053% (0.53 0.02 0.02) = 0.000% HA SER 88 - HN LEU 67 24.90 +/- 1.51 0.000% * 0.0895% (0.15 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.799, support = 5.01, residual support = 128.8: * O HB2 LEU 67 - HN LEU 67 2.46 +/- 0.19 95.743% * 93.2023% (0.80 5.03 129.12) = 99.721% kept HB2 LEU 74 - HN LEU 67 4.26 +/- 0.23 3.934% * 6.3400% (0.28 0.98 19.69) = 0.279% HG12 ILE 100 - HN LEU 67 7.17 +/- 1.07 0.311% * 0.1580% (0.34 0.02 8.27) = 0.001% HB3 ARG+ 22 - HN LEU 67 11.46 +/- 0.89 0.012% * 0.2997% (0.65 0.02 0.02) = 0.000% Distance limit 5.49 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 = 0.98, support = 4.58, residual support = 129.1: * O HB3 LEU 67 - HN LEU 67 2.99 +/- 0.27 95.235% * 97.9162% (0.98 4.58 129.12) = 99.988% kept HB3 LYS+ 44 - HN LEU 67 5.80 +/- 0.96 4.481% * 0.2293% (0.53 0.02 0.02) = 0.011% HG13 ILE 48 - HN LEU 67 9.50 +/- 0.43 0.101% * 0.4123% (0.95 0.02 0.02) = 0.000% HG2 PRO 59 - HN LEU 67 9.72 +/- 0.52 0.089% * 0.3490% (0.80 0.02 0.02) = 0.000% QB ALA 70 - HN LEU 67 10.29 +/- 0.20 0.066% * 0.2122% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LEU 67 12.62 +/- 0.50 0.019% * 0.3490% (0.80 0.02 0.02) = 0.000% HG3 PRO 52 - HN LEU 67 14.55 +/- 0.54 0.008% * 0.4349% (1.00 0.02 0.02) = 0.000% HG LEU 90 - HN LEU 67 26.94 +/- 1.34 0.000% * 0.0970% (0.22 0.02 0.02) = 0.000% Distance limit 4.82 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 = 0.524, support = 3.09, residual support = 8.58: HG3 LYS+ 66 - HN LEU 67 3.74 +/- 0.74 44.399% * 98.0805% (0.53 3.10 8.61) = 99.581% kept HG3 LYS+ 44 - HN LEU 67 5.03 +/- 0.92 8.870% * 0.6320% (0.53 0.02 0.02) = 0.128% QG1 VAL 40 - HN LEU 67 4.28 +/- 0.57 18.860% * 0.2377% (0.20 0.02 0.02) = 0.103% QD1 ILE 68 - HN LEU 67 4.81 +/- 0.83 16.503% * 0.2674% (0.22 0.02 34.37) = 0.101% QG2 VAL 65 - HN LEU 67 4.63 +/- 0.38 11.311% * 0.3340% (0.28 0.02 0.40) = 0.086% QG2 ILE 48 - HN LEU 67 10.93 +/- 0.36 0.057% * 0.4484% (0.37 0.02 0.02) = 0.001% Distance limit 5.50 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 = 0.997, support = 5.33, residual support = 129.0: * QD1 LEU 67 - HN LEU 67 4.02 +/- 0.11 56.821% * 97.7032% (1.00 5.34 129.12) = 99.875% kept HG12 ILE 68 - HN LEU 67 4.37 +/- 0.30 35.880% * 0.1252% (0.34 0.02 34.37) = 0.081% QG2 VAL 40 - HN LEU 67 6.32 +/- 0.28 3.884% * 0.3472% (0.95 0.02 0.02) = 0.024% QG1 VAL 47 - HN LEU 67 6.89 +/- 0.49 2.495% * 0.3597% (0.98 0.02 0.02) = 0.016% QG1 VAL 80 - HN LEU 67 8.97 +/- 1.31 0.692% * 0.2374% (0.65 0.02 0.02) = 0.003% QG2 VAL 80 - HN LEU 67 10.47 +/- 0.61 0.197% * 0.1931% (0.53 0.02 0.02) = 0.001% QG2 VAL 105 - HN LEU 67 14.81 +/- 1.11 0.026% * 0.0566% (0.15 0.02 0.02) = 0.000% QG2 VAL 87 - HN LEU 67 20.15 +/- 0.50 0.004% * 0.3472% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LEU 67 29.33 +/- 3.54 0.001% * 0.1509% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LEU 67 42.48 +/-10.08 0.000% * 0.3662% (1.00 0.02 0.02) = 0.000% QG2 VAL 125 - HN LEU 67 47.48 +/-13.48 0.001% * 0.1133% (0.31 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.07, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: QG2 THR 95 - HN LEU 67 9.55 +/- 0.27 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 4.05 A, eliminated. Peak unassigned. Peak 280 (5.55, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 5.89, residual support = 129.1: * O HA LEU 67 - HN LEU 67 2.93 +/- 0.01 100.000% *100.0000% (0.34 5.89 129.12) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 281 (2.03, 8.24, 123.72 ppm): 16 chemical-shift based assignments, quality = 0.485, support = 0.472, residual support = 0.461: HB3 GLU- 75 - HN LEU 67 5.27 +/- 0.34 94.528% * 51.8594% (0.49 0.47 0.46) = 99.561% kept HB3 GLU- 64 - HN LEU 67 9.91 +/- 0.27 2.275% * 4.4591% (0.99 0.02 0.02) = 0.206% HG3 GLU- 64 - HN LEU 67 10.13 +/- 0.71 2.107% * 4.4591% (0.99 0.02 0.02) = 0.191% HB2 GLU- 45 - HN LEU 67 11.83 +/- 0.54 0.804% * 1.3886% (0.31 0.02 0.02) = 0.023% HB3 GLU- 54 - HN LEU 67 17.82 +/- 0.66 0.070% * 4.4889% (1.00 0.02 0.02) = 0.006% HB2 GLU- 18 - HN LEU 67 17.08 +/- 0.37 0.085% * 2.5471% (0.57 0.02 0.02) = 0.004% HB3 GLU- 10 - HN LEU 67 20.86 +/- 1.27 0.027% * 4.4591% (0.99 0.02 0.02) = 0.002% HB3 PRO 31 - HN LEU 67 21.52 +/- 0.25 0.022% * 4.3418% (0.97 0.02 0.02) = 0.002% HB3 GLU- 107 - HN LEU 67 22.37 +/- 2.53 0.024% * 3.7578% (0.84 0.02 0.02) = 0.002% HG3 PRO 86 - HN LEU 67 21.12 +/- 0.61 0.024% * 1.8496% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN LEU 67 28.48 +/- 3.50 0.006% * 3.6025% (0.80 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN LEU 67 24.43 +/- 1.78 0.011% * 2.0170% (0.45 0.02 0.02) = 0.000% HG2 PRO 116 - HN LEU 67 39.71 +/- 8.79 0.004% * 3.6025% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 67 31.68 +/- 5.49 0.004% * 2.7836% (0.62 0.02 0.02) = 0.000% HG3 PRO 112 - HN LEU 67 31.19 +/- 5.43 0.005% * 2.3670% (0.53 0.02 0.02) = 0.000% HB3 MET 118 - HN LEU 67 44.17 +/-10.66 0.003% * 2.0170% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 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 = 0.135, support = 3.16, residual support = 10.2: * O QB ALA 93 - HN ALA 93 2.16 +/- 0.09 99.901% * 77.6988% (0.13 3.16 10.20) = 99.996% kept QB ALA 11 - HN ALA 93 12.73 +/- 3.02 0.088% * 3.1542% (0.86 0.02 0.02) = 0.004% HB3 LYS+ 20 - HN ALA 93 11.72 +/- 0.46 0.004% * 3.0372% (0.83 0.02 0.02) = 0.000% HB3 LEU 17 - HN ALA 93 13.29 +/- 0.66 0.002% * 2.3523% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 93 12.80 +/- 1.06 0.003% * 1.3647% (0.37 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 93 16.57 +/- 1.17 0.001% * 3.6362% (1.00 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 93 17.23 +/- 0.51 0.000% * 3.4397% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ALA 93 16.09 +/- 1.08 0.001% * 1.9131% (0.52 0.02 0.02) = 0.000% HG13 ILE 68 - HN ALA 93 21.52 +/- 0.44 0.000% * 2.9117% (0.80 0.02 0.02) = 0.000% HG13 ILE 100 - HN ALA 93 23.74 +/- 0.90 0.000% * 0.4921% (0.13 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.797, support = 3.27, residual support = 10.2: * O HA ALA 93 - HN ALA 93 2.90 +/- 0.03 98.213% * 96.9563% (0.80 3.27 10.20) = 99.996% kept HA LEU 90 - HN ALA 93 5.67 +/- 0.12 1.781% * 0.2285% (0.31 0.02 0.02) = 0.004% HA ASP- 36 - HN ALA 93 15.69 +/- 0.79 0.004% * 0.6421% (0.86 0.02 0.02) = 0.000% HA ILE 29 - HN ALA 93 17.64 +/- 0.55 0.002% * 0.7003% (0.94 0.02 0.02) = 0.000% HA THR 106 - HN ALA 93 39.93 +/- 1.89 0.000% * 0.4490% (0.60 0.02 0.02) = 0.000% HA CYS 121 - HN ALA 93 61.33 +/-13.27 0.000% * 0.4789% (0.64 0.02 0.02) = 0.000% HB3 CYS 121 - HN ALA 93 61.21 +/-13.34 0.000% * 0.3603% (0.48 0.02 0.02) = 0.000% HA VAL 122 - HN ALA 93 62.91 +/-14.76 0.000% * 0.1846% (0.25 0.02 0.02) = 0.000% Distance limit 4.70 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 = 0.919, support = 2.61, residual support = 15.7: * T HN GLY 92 - HN ALA 93 2.61 +/- 0.06 99.952% * 97.5345% (0.92 2.61 15.69) = 100.000% kept HN GLU- 18 - HN ALA 93 9.82 +/- 0.66 0.040% * 0.3936% (0.48 0.02 0.02) = 0.000% HN GLU- 10 - HN ALA 93 14.25 +/- 2.22 0.008% * 0.2496% (0.31 0.02 0.02) = 0.000% HN LEU 74 - HN ALA 93 20.40 +/- 0.48 0.000% * 0.5231% (0.64 0.02 0.02) = 0.000% HN GLU- 107 - HN ALA 93 41.10 +/- 2.39 0.000% * 0.8087% (1.00 0.02 0.02) = 0.000% HN LYS+ 113 - HN ALA 93 48.37 +/- 6.61 0.000% * 0.4905% (0.60 0.02 0.02) = 0.000% Distance limit 4.89 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 = 2.74, residual support = 15.7: * O HA1 GLY 92 - HN ALA 93 3.42 +/- 0.04 99.997% * 96.2988% (0.22 2.74 15.69) = 100.000% kept HA LEU 74 - HN ALA 93 19.50 +/- 0.43 0.003% * 1.6600% (0.52 0.02 0.02) = 0.000% HA1 GLY 114 - HN ALA 93 50.78 +/- 7.35 0.000% * 2.0411% (0.64 0.02 0.02) = 0.000% Distance limit 5.17 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 = 15.7: * O HA2 GLY 92 - HN ALA 93 3.28 +/- 0.05 99.289% * 95.5036% (0.60 2.49 15.69) = 99.992% kept HD3 PRO 86 - HN ALA 93 7.65 +/- 0.69 0.710% * 1.0968% (0.86 0.02 0.02) = 0.008% HB3 SER 41 - HN ALA 93 24.14 +/- 0.67 0.001% * 1.2532% (0.99 0.02 0.02) = 0.000% HD3 PRO 112 - HN ALA 93 46.69 +/- 5.38 0.000% * 1.1340% (0.89 0.02 0.02) = 0.000% HD3 PRO 116 - HN ALA 93 52.40 +/- 9.39 0.000% * 1.0125% (0.80 0.02 0.02) = 0.000% Distance limit 5.08 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 = 0.831, support = 3.37, residual support = 15.5: * T HN VAL 94 - HN ALA 93 4.32 +/- 0.04 99.557% * 97.0985% (0.83 3.37 15.51) = 99.998% kept HN ALA 11 - HN ALA 93 14.83 +/- 3.23 0.284% * 0.6655% (0.96 0.02 0.02) = 0.002% HN ALA 33 - HN ALA 93 14.03 +/- 0.78 0.092% * 0.4183% (0.60 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 93 15.23 +/- 0.68 0.054% * 0.0933% (0.13 0.02 0.02) = 0.000% HN GLU- 45 - HN ALA 93 23.48 +/- 0.50 0.004% * 0.6835% (0.99 0.02 0.02) = 0.000% HN SER 49 - HN ALA 93 25.09 +/- 0.48 0.003% * 0.2129% (0.31 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 93 22.12 +/- 0.26 0.006% * 0.0933% (0.13 0.02 0.02) = 0.000% T HN VAL 105 - HN ALA 93 36.21 +/- 1.06 0.000% * 0.5982% (0.86 0.02 0.02) = 0.000% HN GLY 58 - HN ALA 93 28.97 +/- 1.11 0.001% * 0.1365% (0.20 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.20, 7.80, 123.35 ppm): 5 chemical-shift based assignments, quality = 0.658, support = 0.0165, residual support = 0.0165: HA ASP- 82 - HN ALA 93 12.22 +/- 0.64 68.887% * 26.2443% (0.80 0.02 0.02) = 82.524% kept HA GLU- 12 - HN ALA 93 15.05 +/- 2.84 26.784% * 11.1799% (0.34 0.02 0.02) = 13.668% HA VAL 73 - HN ALA 93 21.06 +/- 0.47 2.714% * 17.2437% (0.52 0.02 0.02) = 2.136% HB3 SER 49 - HN ALA 93 25.77 +/- 0.65 0.809% * 25.4529% (0.77 0.02 0.02) = 0.940% HA VAL 65 - HN ALA 93 25.74 +/- 0.25 0.806% * 19.8791% (0.60 0.02 0.02) = 0.732% Distance limit 5.50 A violated in 20 structures by 6.72 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 = 4.23, residual support = 16.7: * T HN SER 77 - HN LYS+ 78 1.91 +/- 0.12 99.976% * 99.5249% (0.90 4.23 16.72) = 100.000% kept HN SER 41 - HN LYS+ 78 8.47 +/- 0.53 0.024% * 0.2715% (0.52 0.02 0.02) = 0.000% HN GLN 16 - HN LYS+ 78 24.39 +/- 0.94 0.000% * 0.1196% (0.23 0.02 0.02) = 0.000% T HN GLY 26 - HN LYS+ 78 23.29 +/- 0.59 0.000% * 0.0840% (0.16 0.02 0.02) = 0.000% Distance limit 4.65 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 = 5.74, residual support = 48.7: * O HB2 LYS+ 78 - HN LYS+ 78 2.20 +/- 0.32 99.999% * 98.9801% (0.92 5.74 48.70) = 100.000% kept HB3 GLU- 50 - HN LYS+ 78 19.49 +/- 0.72 0.000% * 0.2990% (0.80 0.02 0.02) = 0.000% HB3 ASP- 28 - HN LYS+ 78 21.66 +/- 0.46 0.000% * 0.3182% (0.85 0.02 0.02) = 0.000% HG3 GLU- 50 - HN LYS+ 78 20.46 +/- 0.79 0.000% * 0.0958% (0.26 0.02 0.02) = 0.000% HB2 GLU- 64 - HN LYS+ 78 20.20 +/- 0.61 0.000% * 0.0604% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 78 40.22 +/- 6.75 0.000% * 0.2465% (0.66 0.02 0.02) = 0.000% Distance limit 4.73 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 = 0.371, support = 2.56, residual support = 16.7: * O HA SER 77 - HN LYS+ 78 3.50 +/- 0.23 98.011% * 93.8501% (0.37 2.56 16.72) = 99.970% kept HB THR 79 - HN LYS+ 78 6.76 +/- 0.17 1.974% * 1.3636% (0.69 0.02 28.33) = 0.029% HB THR 46 - HN LYS+ 78 15.55 +/- 0.60 0.013% * 1.7220% (0.87 0.02 0.02) = 0.000% HA LYS+ 55 - HN LYS+ 78 26.43 +/- 1.19 0.001% * 1.7220% (0.87 0.02 0.02) = 0.000% HA ALA 103 - HN LYS+ 78 22.47 +/- 1.46 0.002% * 0.6087% (0.31 0.02 0.02) = 0.000% HA CYS 123 - HN LYS+ 78 59.46 +/-15.97 0.000% * 0.7336% (0.37 0.02 0.02) = 0.000% Distance limit 4.74 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 = 0.915, support = 4.74, residual support = 48.7: * HG3 LYS+ 78 - HN LYS+ 78 4.02 +/- 0.23 99.584% * 97.2158% (0.91 4.74 48.70) = 99.998% kept HG LEU 43 - HN LYS+ 78 11.19 +/- 0.47 0.236% * 0.3916% (0.87 0.02 0.02) = 0.001% HB ILE 68 - HN LYS+ 78 12.28 +/- 0.65 0.139% * 0.3916% (0.87 0.02 0.02) = 0.001% HG12 ILE 101 - HN LYS+ 78 19.09 +/- 0.38 0.009% * 0.3821% (0.85 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 78 20.05 +/- 0.70 0.007% * 0.3591% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 78 19.20 +/- 0.83 0.009% * 0.1856% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 22 - HN LYS+ 78 17.98 +/- 1.04 0.014% * 0.1151% (0.26 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 78 24.97 +/- 0.49 0.002% * 0.2511% (0.56 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LYS+ 78 38.70 +/- 4.40 0.000% * 0.3164% (0.71 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 78 58.44 +/-14.69 0.000% * 0.3916% (0.87 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.15, 7.59, 122.90 ppm): 11 chemical-shift based assignments, quality = 0.852, support = 5.41, residual support = 48.7: * O HB3 LYS+ 78 - HN LYS+ 78 3.37 +/- 0.20 97.527% * 98.0315% (0.85 5.41 48.70) = 99.995% kept HB3 GLU- 75 - HN LYS+ 78 7.06 +/- 0.29 1.295% * 0.2318% (0.55 0.02 0.02) = 0.003% HB2 ASP- 82 - HN LYS+ 78 7.41 +/- 0.52 1.137% * 0.1211% (0.28 0.02 6.41) = 0.001% HB VAL 47 - HN LYS+ 78 15.61 +/- 0.48 0.011% * 0.3890% (0.91 0.02 0.02) = 0.000% HG2 GLU- 45 - HN LYS+ 78 14.78 +/- 0.49 0.016% * 0.0874% (0.21 0.02 0.02) = 0.000% HG2 GLN 102 - HN LYS+ 78 18.33 +/- 1.24 0.005% * 0.1339% (0.31 0.02 0.02) = 0.000% HB VAL 99 - HN LYS+ 78 17.03 +/- 0.40 0.006% * 0.0606% (0.14 0.02 0.02) = 0.000% HB2 ASP- 28 - HN LYS+ 78 21.11 +/- 0.39 0.002% * 0.1910% (0.45 0.02 0.02) = 0.000% HG2 PRO 104 - HN LYS+ 78 25.72 +/- 2.03 0.001% * 0.3142% (0.74 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 78 26.25 +/- 1.43 0.001% * 0.0687% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 78 40.22 +/- 6.75 0.000% * 0.3708% (0.87 0.02 0.02) = 0.000% Distance limit 5.05 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 = 0.905, support = 4.32, residual support = 48.7: * HG2 LYS+ 78 - HN LYS+ 78 3.94 +/- 0.72 96.090% * 97.6440% (0.90 4.32 48.70) = 99.985% kept QG2 THR 39 - HN LYS+ 78 7.42 +/- 0.58 2.622% * 0.3997% (0.80 0.02 0.02) = 0.011% HG3 LYS+ 81 - HN LYS+ 78 8.98 +/- 0.83 1.089% * 0.2981% (0.60 0.02 0.02) = 0.003% HG13 ILE 68 - HN LYS+ 78 12.28 +/- 0.63 0.153% * 0.3165% (0.63 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN LYS+ 78 16.24 +/- 0.50 0.027% * 0.4254% (0.85 0.02 0.02) = 0.000% HB3 LEU 17 - HN LYS+ 78 21.18 +/- 0.29 0.005% * 0.3522% (0.71 0.02 0.02) = 0.000% QB ALA 11 - HN LYS+ 78 22.96 +/- 1.58 0.004% * 0.4359% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 78 19.62 +/- 0.60 0.009% * 0.1281% (0.26 0.02 0.02) = 0.000% Distance limit 5.35 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 = 0.75, residual support = 1.5: * QE TYR 83 - HN LYS+ 78 5.02 +/- 0.06 99.954% * 98.4597% (0.83 0.75 1.50) = 99.999% kept HZ3 TRP 51 - HN LYS+ 78 18.09 +/- 0.41 0.046% * 1.5403% (0.49 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 0.448, support = 2.72, residual support = 9.51: * O HA LYS+ 20 - HN PHE 21 2.18 +/- 0.00 99.861% * 92.7286% (0.45 2.72 9.51) = 99.998% kept HA GLN 16 - HN PHE 21 7.31 +/- 0.59 0.078% * 1.4933% (0.98 0.02 0.02) = 0.001% HA VAL 99 - HN PHE 21 8.54 +/- 0.20 0.028% * 1.5201% (1.00 0.02 23.69) = 0.000% HA2 GLY 30 - HN PHE 21 8.45 +/- 0.37 0.031% * 1.1643% (0.76 0.02 0.02) = 0.000% HA THR 39 - HN PHE 21 14.83 +/- 0.24 0.001% * 1.2725% (0.83 0.02 0.02) = 0.000% HA THR 61 - HN PHE 21 17.55 +/- 0.47 0.000% * 1.4412% (0.94 0.02 0.02) = 0.000% HA ASN 89 - HN PHE 21 15.82 +/- 2.34 0.001% * 0.3799% (0.25 0.02 0.02) = 0.000% Distance limit 4.79 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 = 0.41, support = 3.37, residual support = 9.5: * HB3 LYS+ 20 - HN PHE 21 3.97 +/- 0.15 87.294% * 96.6204% (0.41 3.38 9.51) = 99.910% kept HB2 ARG+ 22 - HN PHE 21 6.00 +/- 0.39 8.046% * 0.5723% (0.41 0.02 13.30) = 0.055% HB3 LEU 17 - HN PHE 21 7.02 +/- 0.15 2.965% * 0.8443% (0.61 0.02 0.02) = 0.030% QG2 THR 46 - HN PHE 21 8.10 +/- 0.32 1.286% * 0.2148% (0.15 0.02 4.18) = 0.003% QB ALA 11 - HN PHE 21 10.32 +/- 1.29 0.380% * 0.5225% (0.37 0.02 0.02) = 0.002% HG3 LYS+ 81 - HN PHE 21 17.56 +/- 0.46 0.012% * 1.0109% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN PHE 21 16.37 +/- 0.72 0.018% * 0.2148% (0.15 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 314 (9.29, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.763, support = 2.0, residual support = 38.0: * T HN ILE 29 - HN PHE 21 2.74 +/- 0.16 99.179% * 98.7084% (0.76 2.00 37.99) = 99.989% kept HN LEU 23 - HN PHE 21 6.18 +/- 0.27 0.821% * 1.2916% (1.00 0.02 2.10) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 315 (2.74, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.725, support = 4.29, residual support = 27.5: * O HB3 PHE 21 - HN PHE 21 3.51 +/- 0.06 100.000% * 99.3966% (0.73 4.29 27.51) = 100.000% kept HB3 ASP- 115 - HN PHE 21 39.60 +/- 7.89 0.000% * 0.6034% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.23, residual support = 27.5: * QD PHE 21 - HN PHE 21 3.00 +/- 0.41 99.955% * 98.9148% (0.98 3.23 27.51) = 100.000% kept HD22 ASN 15 - HN PHE 21 12.70 +/- 1.89 0.045% * 0.5426% (0.87 0.02 0.02) = 0.000% HD21 ASN 119 - HN PHE 21 47.72 +/- 9.98 0.000% * 0.5426% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.249, support = 3.55, residual support = 23.7: * QG2 VAL 99 - HN PHE 21 4.61 +/- 0.14 89.028% * 99.3768% (0.25 3.56 23.69) = 99.923% kept QG1 VAL 99 - HN PHE 21 6.65 +/- 0.47 10.972% * 0.6232% (0.28 0.02 23.69) = 0.077% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 318 (5.26, 8.94, 123.00 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 3.66, residual support = 27.5: * O HA PHE 21 - HN PHE 21 2.94 +/- 0.00 100.000% *100.0000% (0.87 3.66 27.51) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 319 (1.80, 8.20, 122.83 ppm): 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 = 0.502, support = 0.0109, residual support = 0.0109: HD3 PRO 59 - HN LYS+ 108 17.97 +/- 3.30 52.144% * 17.0313% (0.92 0.02 0.02) = 54.424% kept HB ILE 48 - HN LYS+ 108 21.06 +/- 4.01 22.503% * 14.7734% (0.80 0.02 0.02) = 20.373% HB2 LYS+ 117 - HN LYS+ 108 27.80 +/- 4.98 10.988% * 17.4527% (0.95 0.02 0.02) = 11.752% HB3 LEU 23 - HN LYS+ 108 23.27 +/- 3.12 11.000% * 17.0313% (0.92 0.02 0.02) = 11.481% HB2 LEU 17 - HN LYS+ 108 33.55 +/- 3.28 1.125% * 18.2865% (0.99 0.02 0.02) = 1.261% HB3 GLU- 18 - HN LYS+ 108 35.56 +/- 2.88 0.830% * 5.6945% (0.31 0.02 0.02) = 0.290% HG2 ARG+ 84 - HN LYS+ 108 37.40 +/- 2.84 0.677% * 5.1297% (0.28 0.02 0.02) = 0.213% HB2 ARG+ 84 - HN LYS+ 108 36.57 +/- 3.00 0.732% * 4.6005% (0.25 0.02 0.02) = 0.206% Distance limit 5.35 A violated in 20 structures by 12.62 A, eliminated. Peak unassigned. Peak 323 (4.25, 8.36, 122.79 ppm): 20 chemical-shift based assignments, quality = 0.577, support = 2.24, residual support = 8.08: * O HA LYS+ 108 - HN LYS+ 108 2.71 +/- 0.26 51.127% * 62.1015% (0.87 3.36 12.14) = 66.544% kept O HA GLU- 107 - HN LYS+ 108 2.82 +/- 0.47 47.394% * 33.6762% (0.87 1.82 3.81) = 33.451% HA GLU- 109 - HN LYS+ 108 4.99 +/- 0.48 1.472% * 0.1752% (0.41 0.02 9.46) = 0.005% HA PRO 59 - HN LYS+ 108 15.54 +/- 3.27 0.003% * 0.4252% (1.00 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 108 16.48 +/- 1.52 0.001% * 0.2242% (0.53 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 108 19.21 +/- 4.91 0.001% * 0.1599% (0.38 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 108 21.53 +/- 5.01 0.000% * 0.2585% (0.61 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 108 24.07 +/- 4.31 0.000% * 0.3697% (0.87 0.02 0.02) = 0.000% HA ASN 119 - HN LYS+ 108 30.70 +/- 5.15 0.000% * 0.3697% (0.87 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 108 23.83 +/- 4.92 0.000% * 0.1485% (0.35 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 108 30.10 +/- 3.02 0.000% * 0.3822% (0.90 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 108 27.01 +/- 2.93 0.000% * 0.2927% (0.69 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 108 29.12 +/- 2.32 0.000% * 0.2413% (0.57 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 108 25.57 +/- 4.34 0.000% * 0.0843% (0.20 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 108 34.76 +/- 4.36 0.000% * 0.3697% (0.87 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 108 36.77 +/- 4.15 0.000% * 0.4031% (0.95 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 108 36.33 +/- 2.76 0.000% * 0.0843% (0.20 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 108 37.57 +/- 2.67 0.000% * 0.0746% (0.18 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 108 39.21 +/- 3.54 0.000% * 0.0746% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 108 40.37 +/- 2.83 0.000% * 0.0843% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 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 = 0.108, support = 0.014, residual support = 0.014: HA THR 61 - HN LYS+ 108 18.42 +/- 3.70 86.217% * 11.6994% (0.15 0.02 0.02) = 70.129% kept HA LYS+ 20 - HN LYS+ 108 31.05 +/- 2.82 5.528% * 45.9902% (0.61 0.02 0.02) = 17.677% HA2 GLY 30 - HN LYS+ 108 31.12 +/- 3.88 4.298% * 23.4032% (0.31 0.02 0.02) = 6.993% HA THR 39 - HN LYS+ 108 32.12 +/- 2.35 3.956% * 18.9071% (0.25 0.02 0.02) = 5.201% Distance limit 5.48 A violated in 20 structures by 12.94 A, eliminated. Peak unassigned. Peak 325 (1.42, 8.36, 122.79 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 113 - HN LYS+ 108 16.71 +/- 2.42 29.077% * 9.2677% (0.87 0.02 0.02) = 31.493% HG3 LYS+ 113 - HN LYS+ 108 16.28 +/- 1.83 32.874% * 8.1651% (0.76 0.02 0.02) = 31.369% HG3 LYS+ 55 - HN LYS+ 108 19.47 +/- 4.30 19.025% * 8.9241% (0.84 0.02 0.02) = 19.842% HD3 LYS+ 44 - HN LYS+ 108 23.20 +/- 1.66 4.523% * 10.6841% (1.00 0.02 0.02) = 5.647% HG13 ILE 100 - HN LYS+ 108 22.22 +/- 2.85 6.278% * 5.6211% (0.53 0.02 0.02) = 4.124% QG2 THR 38 - HN LYS+ 108 25.76 +/- 2.29 2.409% * 10.1067% (0.95 0.02 0.02) = 2.845% HG3 ARG+ 22 - HN LYS+ 108 27.25 +/- 3.00 1.555% * 8.9241% (0.84 0.02 0.02) = 1.622% HG LEU 67 - HN LYS+ 108 25.93 +/- 2.06 2.106% * 6.0488% (0.57 0.02 0.02) = 1.489% QB ALA 37 - HN LYS+ 108 30.65 +/- 2.52 0.857% * 8.1651% (0.76 0.02 0.02) = 0.818% QB ALA 91 - HN LYS+ 108 36.84 +/- 2.26 0.246% * 10.4725% (0.98 0.02 0.02) = 0.301% QB ALA 93 - HN LYS+ 108 34.74 +/- 2.42 0.346% * 5.6211% (0.53 0.02 0.02) = 0.227% HD3 LYS+ 20 - HN LYS+ 108 31.58 +/- 3.17 0.633% * 2.3786% (0.22 0.02 0.02) = 0.176% HG LEU 90 - HN LYS+ 108 45.29 +/- 2.74 0.071% * 5.6211% (0.53 0.02 0.02) = 0.047% 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 = 0.232, support = 0.827, residual support = 6.27: * O HB2 LYS+ 108 - HN LYS+ 108 2.96 +/- 0.47 70.673% * 28.6980% (0.45 1.60 12.14) = 51.649% kept HB3 GLU- 107 - HN LYS+ 108 3.50 +/- 0.25 29.257% * 64.8944% (0.73 2.23 3.81) = 48.350% HG3 PRO 112 - HN LYS+ 108 12.74 +/- 2.43 0.034% * 0.7719% (0.97 0.02 0.02) = 0.001% HG2 PRO 112 - HN LYS+ 108 13.50 +/- 2.41 0.021% * 0.4438% (0.55 0.02 0.02) = 0.000% HB3 GLU- 64 - HN LYS+ 108 16.08 +/- 2.51 0.005% * 0.3586% (0.45 0.02 0.02) = 0.000% HG3 GLU- 64 - HN LYS+ 108 15.77 +/- 2.61 0.007% * 0.2469% (0.31 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 108 23.98 +/- 4.02 0.001% * 0.6113% (0.76 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 108 19.85 +/- 4.89 0.003% * 0.1234% (0.15 0.02 0.02) = 0.000% HB3 MET 118 - HN LYS+ 108 29.59 +/- 4.69 0.000% * 0.7928% (0.99 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LYS+ 108 24.19 +/- 3.64 0.000% * 0.2728% (0.34 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 108 26.83 +/- 2.14 0.000% * 0.2350% (0.29 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 108 36.36 +/- 2.68 0.000% * 0.7566% (0.95 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 108 34.43 +/- 4.28 0.000% * 0.3586% (0.45 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN LYS+ 108 39.54 +/- 3.30 0.000% * 0.7928% (0.99 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 108 35.88 +/- 3.68 0.000% * 0.4208% (0.53 0.02 0.02) = 0.000% HB2 PRO 86 - HN LYS+ 108 43.16 +/- 2.72 0.000% * 0.2224% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.143, support = 0.997, residual support = 0.962: O HA LYS+ 120 - HN CYS 121 3.26 +/- 0.14 95.085% * 68.7613% (0.14 1.00 0.97) = 99.696% kept HA LYS+ 120 - HN VAL 122 5.86 +/- 0.94 4.826% * 4.1213% (0.43 0.02 0.02) = 0.303% HA TYR 83 - HN GLU- 75 10.77 +/- 0.31 0.076% * 0.8545% (0.09 0.02 0.75) = 0.001% HA PRO 35 - HN GLU- 75 14.83 +/- 0.34 0.011% * 0.8101% (0.08 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 75 22.80 +/- 1.76 0.001% * 0.7680% (0.08 0.02 0.02) = 0.000% HA GLN 16 - HN GLU- 75 21.17 +/- 0.55 0.001% * 0.1321% (0.01 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 75 51.75 +/-13.36 0.000% * 0.5883% (0.06 0.02 0.02) = 0.000% HA TYR 83 - HN VAL 122 58.93 +/-13.69 0.000% * 5.9865% (0.62 0.02 0.02) = 0.000% HA PRO 35 - HN VAL 122 57.65 +/-12.00 0.000% * 5.6756% (0.59 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 61.62 +/-12.79 0.000% * 5.3808% (0.56 0.02 0.02) = 0.000% HA TYR 83 - HN CYS 121 56.50 +/-12.92 0.000% * 1.9976% (0.21 0.02 0.02) = 0.000% HA GLN 16 - HN VAL 122 53.70 +/-12.70 0.000% * 0.9257% (0.10 0.02 0.02) = 0.000% HA PRO 35 - HN CYS 121 55.41 +/-11.24 0.000% * 1.8939% (0.20 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 121 59.30 +/-11.90 0.000% * 1.7955% (0.19 0.02 0.02) = 0.000% HA GLN 16 - HN CYS 121 51.10 +/-12.00 0.000% * 0.3089% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 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) * HN VAL 122 - HN VAL 122 (0.19) Peak 344 (0.89, 8.11, 122.75 ppm): 27 chemical-shift based assignments, quality = 0.0612, support = 3.4, residual support = 33.2: QG2 VAL 40 - HN GLU- 75 2.12 +/- 0.19 99.568% * 67.1835% (0.06 3.40 33.19) = 99.996% kept QG1 VAL 80 - HN GLU- 75 6.55 +/- 1.35 0.248% * 0.5551% (0.09 0.02 0.02) = 0.002% QG2 VAL 125 - HN VAL 122 9.50 +/- 1.02 0.018% * 3.8119% (0.59 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN CYS 121 7.52 +/- 0.70 0.074% * 0.6028% (0.09 0.02 0.02) = 0.001% QD1 LEU 67 - HN GLU- 75 7.32 +/- 0.33 0.071% * 0.3026% (0.05 0.02 0.46) = 0.000% HG3 LYS+ 117 - HN VAL 122 10.93 +/- 0.83 0.007% * 1.8066% (0.28 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 12.27 +/- 1.20 0.004% * 1.2720% (0.20 0.02 0.02) = 0.000% QG1 VAL 47 - HN GLU- 75 10.93 +/- 0.40 0.006% * 0.3489% (0.05 0.02 0.02) = 0.000% QG2 ILE 100 - HN GLU- 75 12.02 +/- 0.89 0.004% * 0.2159% (0.03 0.02 0.02) = 0.000% QG2 VAL 87 - HN GLU- 75 17.65 +/- 0.38 0.000% * 0.3951% (0.06 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 39.16 +/-10.91 0.000% * 1.5124% (0.23 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 38.32 +/- 8.60 0.000% * 2.4441% (0.38 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 122 41.71 +/-10.24 0.000% * 2.1201% (0.33 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 36.90 +/-10.12 0.000% * 0.5047% (0.08 0.02 0.02) = 0.000% QG2 VAL 40 - HN VAL 122 45.12 +/-10.74 0.000% * 2.7680% (0.43 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 45.34 +/-10.19 0.000% * 3.8889% (0.60 0.02 0.02) = 0.000% QD1 LEU 90 - HN GLU- 75 22.67 +/- 1.19 0.000% * 0.1962% (0.03 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 36.12 +/- 7.97 0.000% * 0.8156% (0.13 0.02 0.02) = 0.000% QG2 VAL 40 - HN CYS 121 43.09 +/-10.16 0.000% * 0.9237% (0.14 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 39.54 +/- 9.58 0.000% * 0.7075% (0.11 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 43.34 +/- 9.56 0.000% * 1.2977% (0.20 0.02 0.02) = 0.000% QG2 VAL 125 - HN GLU- 75 50.80 +/-14.29 0.000% * 0.5441% (0.08 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 122 53.14 +/-11.01 0.000% * 2.7680% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 75 47.17 +/-10.78 0.000% * 0.2579% (0.04 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 53.74 +/-11.08 0.000% * 1.3746% (0.21 0.02 0.02) = 0.000% QG2 VAL 87 - HN CYS 121 51.23 +/-10.31 0.000% * 0.9237% (0.14 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 51.77 +/-10.44 0.000% * 0.4587% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.56, residual support = 29.1: O HB2 GLU- 75 - HN GLU- 75 3.74 +/- 0.08 96.341% * 63.2422% (0.20 2.56 29.13) = 99.959% kept HB VAL 73 - HN GLU- 75 6.73 +/- 0.59 3.245% * 0.6823% (0.27 0.02 0.02) = 0.036% HG3 PRO 116 - HN CYS 121 12.87 +/- 0.85 0.066% * 1.7894% (0.71 0.02 0.02) = 0.002% HB2 PRO 116 - HN CYS 121 10.36 +/- 0.75 0.249% * 0.4552% (0.18 0.02 0.02) = 0.002% HG3 PRO 116 - HN VAL 122 16.63 +/- 1.04 0.014% * 1.2207% (0.49 0.02 0.02) = 0.000% HB2 PRO 35 - HN GLU- 75 15.70 +/- 0.23 0.018% * 0.8888% (0.35 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 14.16 +/- 0.99 0.038% * 0.3105% (0.12 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 75 17.80 +/- 0.82 0.009% * 0.3205% (0.13 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 22.66 +/- 2.68 0.004% * 0.7673% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 75 21.56 +/- 1.04 0.003% * 0.6823% (0.27 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 75 22.72 +/- 2.07 0.002% * 0.6078% (0.24 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 75 23.87 +/- 0.33 0.001% * 0.7180% (0.29 0.02 0.02) = 0.000% HB3 GLU- 109 - HN CYS 121 29.57 +/- 3.82 0.001% * 1.8215% (0.72 0.02 0.02) = 0.000% * HG2 PRO 112 - HN VAL 122 25.87 +/- 3.05 0.001% * 0.5235% (0.21 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 75 21.99 +/- 1.39 0.003% * 0.2343% (0.09 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 25.08 +/- 0.83 0.001% * 0.4943% (0.20 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 75 28.80 +/- 1.89 0.001% * 0.9312% (0.37 0.02 0.02) = 0.000% HB VAL 73 - HN CYS 121 50.38 +/-13.62 0.000% * 1.3256% (0.53 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 122 32.68 +/- 4.23 0.000% * 1.2426% (0.49 0.02 0.02) = 0.000% HB3 GLU- 56 - HN CYS 121 38.50 +/- 9.41 0.000% * 0.9604% (0.38 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 39.34 +/- 8.79 0.000% * 1.1809% (0.47 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 75 32.37 +/- 3.62 0.000% * 0.9375% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 40.10 +/- 9.01 0.000% * 1.3256% (0.53 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 75 44.07 +/- 9.32 0.000% * 0.9210% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN CYS 121 32.40 +/- 5.40 0.001% * 0.3613% (0.14 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 49.69 +/-12.66 0.000% * 0.9604% (0.38 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 42.01 +/- 9.86 0.000% * 0.8056% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 42.92 +/- 9.71 0.000% * 0.9043% (0.36 0.02 0.02) = 0.000% HB3 GLU- 56 - HN VAL 122 41.32 +/-10.02 0.000% * 0.6552% (0.26 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 122 52.93 +/-14.34 0.000% * 0.9043% (0.36 0.02 0.02) = 0.000% HB VAL 13 - HN CYS 121 55.68 +/-13.05 0.000% * 1.8094% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN VAL 122 35.37 +/- 6.24 0.000% * 0.2465% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 75 36.71 +/- 6.03 0.000% * 0.3949% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 75 29.94 +/- 2.22 0.000% * 0.1859% (0.07 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 50.38 +/-10.98 0.000% * 1.3951% (0.55 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 52.14 +/-13.31 0.000% * 0.6552% (0.26 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 75 45.37 +/-10.22 0.000% * 0.2343% (0.09 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 122 58.18 +/-13.61 0.000% * 1.2343% (0.49 0.02 0.02) = 0.000% HB2 PRO 35 - HN CYS 121 55.37 +/-11.15 0.000% * 1.7269% (0.69 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 52.85 +/-11.71 0.000% * 0.9517% (0.38 0.02 0.02) = 0.000% HB2 GLU- 10 - HN CYS 121 50.18 +/-11.75 0.000% * 0.4552% (0.18 0.02 0.02) = 0.000% HB2 PRO 35 - HN VAL 122 57.54 +/-11.91 0.000% * 1.1781% (0.47 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 122 52.68 +/-12.53 0.000% * 0.3105% (0.12 0.02 0.02) = 0.000% HB2 PRO 86 - HN CYS 121 60.97 +/-12.51 0.000% * 0.6227% (0.25 0.02 0.02) = 0.000% HB2 PRO 86 - HN VAL 122 63.21 +/-13.30 0.000% * 0.4248% (0.17 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.09 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 = 0.107, support = 3.16, residual support = 29.1: O HB3 GLU- 75 - HN GLU- 75 3.21 +/- 0.04 99.116% * 62.3427% (0.11 3.16 29.13) = 99.994% kept HB2 ASP- 82 - HN GLU- 75 9.48 +/- 0.63 0.167% * 1.1523% (0.31 0.02 0.02) = 0.003% HG3 MET 97 - HN GLU- 75 7.57 +/- 0.80 0.660% * 0.1867% (0.05 0.02 0.02) = 0.002% HB VAL 99 - HN GLU- 75 13.47 +/- 0.30 0.018% * 1.3522% (0.37 0.02 0.02) = 0.000% HG2 GLN 102 - HN GLU- 75 15.16 +/- 1.33 0.011% * 1.1046% (0.30 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 122 15.81 +/- 0.72 0.007% * 1.4641% (0.40 0.02 0.02) = 0.000% HG2 MET 126 - HN CYS 121 19.28 +/- 0.83 0.002% * 2.1463% (0.58 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 22.66 +/- 2.68 0.001% * 2.6392% (0.71 0.02 0.02) = 0.000% HG3 MET 126 - HN VAL 122 15.78 +/- 0.87 0.008% * 0.3619% (0.10 0.02 0.02) = 0.000% HG3 MET 126 - HN CYS 121 19.23 +/- 1.06 0.002% * 0.5304% (0.14 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLU- 75 22.67 +/- 1.39 0.001% * 1.3313% (0.36 0.02 0.02) = 0.000% * HG2 PRO 112 - HN VAL 122 25.87 +/- 3.05 0.001% * 1.8004% (0.49 0.02 0.02) = 0.000% HB3 PRO 104 - HN CYS 121 38.30 +/- 9.34 0.000% * 2.5867% (0.70 0.02 0.02) = 0.000% HG2 PRO 104 - HN GLU- 75 22.28 +/- 2.07 0.001% * 0.4706% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 75 19.35 +/- 0.49 0.002% * 0.1867% (0.05 0.02 0.02) = 0.000% HG2 GLN 102 - HN CYS 121 44.13 +/-11.81 0.000% * 2.1463% (0.58 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 122 40.99 +/-10.44 0.000% * 1.7646% (0.48 0.02 0.02) = 0.000% HB VAL 99 - HN CYS 121 44.71 +/-10.87 0.000% * 2.6273% (0.71 0.02 0.02) = 0.000% HG2 GLN 102 - HN VAL 122 46.82 +/-12.69 0.000% * 1.4641% (0.40 0.02 0.02) = 0.000% HG2 PRO 104 - HN CYS 121 39.74 +/- 9.31 0.000% * 0.9143% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 75 36.71 +/- 6.03 0.000% * 1.3583% (0.37 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 122 47.43 +/-11.71 0.000% * 1.7923% (0.49 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 122 42.43 +/-10.41 0.000% * 0.6237% (0.17 0.02 0.02) = 0.000% HB3 GLU- 75 - HN CYS 121 49.43 +/-12.27 0.000% * 0.7661% (0.21 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 75 64.78 +/-18.04 0.000% * 1.1046% (0.30 0.02 0.02) = 0.000% HB2 ASP- 82 - HN CYS 121 58.00 +/-13.43 0.000% * 2.2388% (0.61 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 39.49 +/- 8.75 0.000% * 0.3627% (0.10 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 122 51.89 +/-12.94 0.000% * 0.5227% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 42.28 +/- 9.52 0.000% * 0.2475% (0.07 0.02 0.02) = 0.000% HB2 ASP- 82 - HN VAL 122 60.37 +/-14.15 0.000% * 1.5273% (0.41 0.02 0.02) = 0.000% HG3 MET 97 - HN CYS 121 50.16 +/-12.15 0.000% * 0.3627% (0.10 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 75 64.72 +/-17.86 0.000% * 0.2730% (0.07 0.02 0.02) = 0.000% HG3 MET 97 - HN VAL 122 52.72 +/-12.91 0.000% * 0.2475% (0.07 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 4.79, residual support = 35.4: HB2 LEU 74 - HN GLU- 75 3.17 +/- 0.25 99.201% * 95.2219% (0.37 4.79 35.43) = 99.998% kept HB2 LEU 43 - HN GLU- 75 7.32 +/- 0.63 0.788% * 0.2890% (0.27 0.02 0.02) = 0.002% HG3 PRO 59 - HN GLU- 75 15.35 +/- 0.58 0.009% * 0.1938% (0.18 0.02 0.02) = 0.000% QG2 THR 106 - HN GLU- 75 22.34 +/- 2.32 0.001% * 0.3325% (0.31 0.02 0.02) = 0.000% QG2 THR 106 - HN CYS 121 30.35 +/- 5.51 0.000% * 0.6460% (0.61 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 122 32.69 +/- 6.20 0.000% * 0.4407% (0.41 0.02 0.02) = 0.000% HB2 LEU 74 - HN CYS 121 50.14 +/-12.40 0.000% * 0.7717% (0.72 0.02 0.02) = 0.000% HG3 PRO 59 - HN CYS 121 41.40 +/- 9.02 0.000% * 0.3765% (0.35 0.02 0.02) = 0.000% HB2 LEU 43 - HN CYS 121 48.38 +/-11.00 0.000% * 0.5616% (0.53 0.02 0.02) = 0.000% HB2 LEU 74 - HN VAL 122 52.65 +/-13.11 0.000% * 0.5264% (0.49 0.02 0.02) = 0.000% HG3 PRO 59 - HN VAL 122 44.12 +/- 9.73 0.000% * 0.2568% (0.24 0.02 0.02) = 0.000% HB2 LEU 43 - HN VAL 122 50.87 +/-11.71 0.000% * 0.3831% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.104, support = 0.0163, residual support = 0.61: HB2 TYR 83 - HN GLU- 75 9.02 +/- 0.25 89.454% * 1.9168% (0.13 0.02 0.75) = 81.270% kept HB2 GLU- 64 - HN GLU- 75 16.25 +/- 0.46 2.654% * 5.3157% (0.35 0.02 0.02) = 6.687% HG3 GLU- 50 - HN GLU- 75 17.00 +/- 0.86 2.099% * 4.6937% (0.31 0.02 0.02) = 4.670% HG2 PRO 112 - HN CYS 121 22.66 +/- 2.68 0.618% * 8.8203% (0.59 0.02 0.02) = 2.584% HB3 GLU- 50 - HN GLU- 75 16.01 +/- 0.83 3.013% * 1.4012% (0.09 0.02 0.02) = 2.001% * HG2 PRO 112 - HN VAL 122 25.87 +/- 3.05 0.252% * 6.0171% (0.40 0.02 0.02) = 0.720% HB3 PRO 86 - HN GLU- 75 18.27 +/- 0.96 1.389% * 0.8670% (0.06 0.02 0.02) = 0.571% HG3 GLU- 56 - HN GLU- 75 25.05 +/- 1.28 0.211% * 4.6937% (0.31 0.02 0.02) = 0.470% HG3 GLU- 56 - HN CYS 121 38.92 +/- 9.16 0.070% * 9.1197% (0.61 0.02 0.02) = 0.304% HB2 GLU- 64 - HN CYS 121 40.22 +/- 9.35 0.051% * 10.3282% (0.69 0.02 0.02) = 0.250% HG3 GLU- 56 - HN VAL 122 41.80 +/- 9.71 0.039% * 6.2213% (0.41 0.02 0.02) = 0.114% HB2 GLU- 64 - HN VAL 122 42.87 +/-10.07 0.034% * 7.0458% (0.47 0.02 0.02) = 0.112% HG2 PRO 112 - HN GLU- 75 36.71 +/- 6.03 0.043% * 4.5396% (0.30 0.02 0.02) = 0.093% HG3 GLU- 50 - HN CYS 121 44.35 +/- 9.05 0.015% * 9.1197% (0.61 0.02 0.02) = 0.066% HG3 GLU- 50 - HN VAL 122 46.87 +/- 9.71 0.012% * 6.2213% (0.41 0.02 0.02) = 0.035% HB3 GLU- 50 - HN CYS 121 44.80 +/- 9.34 0.016% * 2.7225% (0.18 0.02 0.02) = 0.020% HB2 TYR 83 - HN CYS 121 54.49 +/-12.34 0.007% * 3.7243% (0.25 0.02 0.02) = 0.013% HB3 GLU- 50 - HN VAL 122 47.37 +/-10.05 0.012% * 1.8573% (0.12 0.02 0.02) = 0.011% HB2 TYR 83 - HN VAL 122 56.93 +/-13.08 0.006% * 2.5407% (0.17 0.02 0.02) = 0.007% HB3 PRO 86 - HN CYS 121 61.26 +/-11.93 0.002% * 1.6846% (0.11 0.02 0.02) = 0.002% HB3 PRO 86 - HN VAL 122 63.49 +/-12.76 0.002% * 1.1492% (0.08 0.02 0.02) = 0.001% Reference assignment eliminated. Distance limit 5.50 A violated in 20 structures by 3.52 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 = 0.697, support = 2.56, residual support = 29.1: O HB2 GLU- 75 - HN GLU- 75 3.74 +/- 0.08 96.324% * 83.2741% (0.70 2.56 29.13) = 99.987% kept HB VAL 73 - HN GLU- 75 6.73 +/- 0.59 3.244% * 0.2476% (0.26 0.02 0.02) = 0.010% HB2 PRO 116 - HN CYS 121 10.36 +/- 0.75 0.249% * 0.4854% (0.52 0.02 0.02) = 0.002% HG3 PRO 116 - HN CYS 121 12.87 +/- 0.85 0.066% * 0.7177% (0.77 0.02 0.02) = 0.001% HB2 PRO 35 - HN GLU- 75 15.70 +/- 0.23 0.018% * 0.6866% (0.73 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 14.16 +/- 0.99 0.038% * 0.2181% (0.23 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 122 16.63 +/- 1.04 0.014% * 0.3225% (0.35 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 75 15.57 +/- 0.37 0.019% * 0.2018% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 75 21.56 +/- 1.04 0.003% * 0.7194% (0.77 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 75 21.99 +/- 1.39 0.003% * 0.4402% (0.47 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 22.66 +/- 2.68 0.004% * 0.3144% (0.34 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 75 23.87 +/- 0.33 0.001% * 0.7242% (0.78 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 75 17.99 +/- 0.44 0.008% * 0.1120% (0.12 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 75 22.72 +/- 2.07 0.002% * 0.2018% (0.22 0.02 0.02) = 0.000% HB3 GLU- 109 - HN CYS 121 29.57 +/- 3.82 0.001% * 0.6115% (0.65 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 75 28.80 +/- 1.89 0.001% * 0.6296% (0.67 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 122 25.87 +/- 3.05 0.001% * 0.1413% (0.15 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 75 44.07 +/- 9.32 0.000% * 0.6509% (0.70 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 75 32.37 +/- 3.62 0.000% * 0.5547% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 40.10 +/- 9.01 0.000% * 0.7931% (0.85 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 25.08 +/- 0.83 0.001% * 0.1436% (0.15 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 49.69 +/-12.66 0.000% * 0.7177% (0.77 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 75 45.37 +/-10.22 0.000% * 0.4402% (0.47 0.02 0.02) = 0.000% HB VAL 73 - HN CYS 121 50.38 +/-13.62 0.000% * 0.2730% (0.29 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 122 32.68 +/- 4.23 0.000% * 0.2748% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 42.92 +/- 9.71 0.000% * 0.3564% (0.38 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 39.34 +/- 8.79 0.000% * 0.2225% (0.24 0.02 0.02) = 0.000% HB3 GLU- 56 - HN CYS 121 38.50 +/- 9.41 0.000% * 0.1584% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 75 36.71 +/- 6.03 0.000% * 0.2852% (0.31 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 50.38 +/-10.98 0.000% * 0.7984% (0.85 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 121 43.03 +/-10.83 0.000% * 0.1235% (0.13 0.02 0.02) = 0.000% HB VAL 13 - HN CYS 121 55.68 +/-13.05 0.000% * 0.6941% (0.74 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 52.14 +/-13.31 0.000% * 0.3225% (0.35 0.02 0.02) = 0.000% HB2 GLU- 10 - HN CYS 121 50.18 +/-11.75 0.000% * 0.4854% (0.52 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 42.01 +/- 9.86 0.000% * 0.1000% (0.11 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 122 52.93 +/-14.34 0.000% * 0.1227% (0.13 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 122 45.81 +/-11.67 0.000% * 0.0555% (0.06 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 47.79 +/-10.73 0.000% * 0.2225% (0.24 0.02 0.02) = 0.000% HB3 GLU- 56 - HN VAL 122 41.32 +/-10.02 0.000% * 0.0712% (0.08 0.02 0.02) = 0.000% HB2 PRO 35 - HN CYS 121 55.37 +/-11.15 0.000% * 0.7570% (0.81 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 52.85 +/-11.71 0.000% * 0.3588% (0.38 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 122 58.18 +/-13.61 0.000% * 0.3119% (0.33 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 122 52.68 +/-12.53 0.000% * 0.2181% (0.23 0.02 0.02) = 0.000% HB2 PRO 35 - HN VAL 122 57.54 +/-11.91 0.000% * 0.3402% (0.36 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 50.39 +/-11.48 0.000% * 0.1000% (0.11 0.02 0.02) = 0.000% Reference assignment not found: HB3 GLU- 75 - HN GLU- 75 Distance limit 5.03 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) HN VAL 122 - HN VAL 122 (0.17) 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 = 0.712, support = 4.79, residual support = 35.4: HB2 LEU 74 - HN GLU- 75 3.17 +/- 0.25 99.190% * 95.0618% (0.71 4.79 35.43) = 99.996% kept HB2 LEU 43 - HN GLU- 75 7.32 +/- 0.63 0.788% * 0.5188% (0.93 0.02 0.02) = 0.004% HG3 PRO 59 - HN GLU- 75 15.35 +/- 0.58 0.009% * 0.4789% (0.86 0.02 0.02) = 0.000% QB ALA 33 - HN GLU- 75 14.66 +/- 0.27 0.011% * 0.1947% (0.35 0.02 0.02) = 0.000% QG2 THR 106 - HN GLU- 75 22.34 +/- 2.32 0.001% * 0.5086% (0.91 0.02 0.02) = 0.000% QG2 THR 106 - HN CYS 121 30.35 +/- 5.51 0.000% * 0.5073% (0.91 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 122 32.69 +/- 6.20 0.000% * 0.2776% (0.50 0.02 0.02) = 0.000% HG3 PRO 59 - HN CYS 121 41.40 +/- 9.02 0.000% * 0.4777% (0.86 0.02 0.02) = 0.000% HB2 LEU 74 - HN CYS 121 50.14 +/-12.40 0.000% * 0.3955% (0.71 0.02 0.02) = 0.000% HB2 LEU 43 - HN CYS 121 48.38 +/-11.00 0.000% * 0.5175% (0.93 0.02 0.02) = 0.000% HG3 PRO 59 - HN VAL 122 44.12 +/- 9.73 0.000% * 0.2614% (0.47 0.02 0.02) = 0.000% HB2 LEU 74 - HN VAL 122 52.65 +/-13.11 0.000% * 0.2164% (0.39 0.02 0.02) = 0.000% HB2 LEU 43 - HN VAL 122 50.87 +/-11.71 0.000% * 0.2832% (0.51 0.02 0.02) = 0.000% QB ALA 33 - HN CYS 121 45.36 +/- 9.23 0.000% * 0.1942% (0.35 0.02 0.02) = 0.000% QB ALA 33 - HN VAL 122 47.30 +/- 9.88 0.000% * 0.1063% (0.19 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 367 (3.93, 8.07, 122.54 ppm): 12 chemical-shift based assignments, quality = 0.565, support = 5.2, residual support = 35.4: * O HA LEU 74 - HN GLU- 75 2.68 +/- 0.11 99.634% * 96.5298% (0.57 5.20 35.43) = 99.999% kept HB2 SER 77 - HN GLU- 75 6.87 +/- 0.34 0.358% * 0.2514% (0.38 0.02 0.02) = 0.001% HB THR 96 - HN GLU- 75 13.53 +/- 0.47 0.006% * 0.5902% (0.90 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 17.11 +/- 0.73 0.002% * 0.2969% (0.45 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 20.46 +/- 1.33 0.001% * 0.1625% (0.25 0.02 0.02) = 0.000% HA1 GLY 114 - HN GLU- 75 41.12 +/- 6.94 0.000% * 0.2977% (0.45 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 52.09 +/-13.14 0.000% * 0.3700% (0.56 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 53.56 +/-13.33 0.000% * 0.5887% (0.90 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 56.27 +/-14.21 0.000% * 0.2508% (0.38 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 56.16 +/-14.19 0.000% * 0.3222% (0.49 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 54.58 +/-13.84 0.000% * 0.2025% (0.31 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 122 58.62 +/-14.86 0.000% * 0.1372% (0.21 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.42, 8.07, 122.54 ppm): 30 chemical-shift based assignments, quality = 0.768, support = 0.0165, residual support = 0.0165: HA LYS+ 66 - HN GLU- 75 8.49 +/- 0.27 73.187% * 6.0224% (0.93 0.02 0.02) = 82.451% kept HA PRO 116 - HN CYS 121 11.22 +/- 0.46 14.241% * 4.3621% (0.67 0.02 0.02) = 11.620% HA THR 95 - HN GLU- 75 12.70 +/- 0.40 6.729% * 2.0543% (0.32 0.02 0.02) = 2.586% HA PRO 116 - HN VAL 122 14.89 +/- 1.07 2.802% * 2.3869% (0.37 0.02 0.02) = 1.251% HA PRO 86 - HN GLU- 75 17.83 +/- 0.34 0.860% * 4.8224% (0.75 0.02 0.02) = 0.776% HB THR 24 - HN GLU- 75 20.17 +/- 0.98 0.433% * 3.8960% (0.60 0.02 0.02) = 0.315% HA PRO 112 - HN CYS 121 22.54 +/- 1.70 0.251% * 3.8861% (0.60 0.02 0.02) = 0.182% HA PRO 104 - HN GLU- 75 21.46 +/- 0.77 0.291% * 2.7001% (0.42 0.02 0.02) = 0.147% HA LYS+ 111 - HN CYS 121 25.03 +/- 2.73 0.169% * 4.1264% (0.64 0.02 0.02) = 0.131% HA HIS+ 14 - HN GLU- 75 25.88 +/- 0.91 0.094% * 5.5594% (0.86 0.02 0.02) = 0.098% HA ASN 57 - HN GLU- 75 22.45 +/- 1.00 0.228% * 1.8588% (0.29 0.02 0.02) = 0.079% HB THR 24 - HN CYS 121 42.47 +/-11.42 0.084% * 3.8861% (0.60 0.02 0.02) = 0.061% HB THR 24 - HN VAL 122 45.28 +/-12.44 0.129% * 2.1264% (0.33 0.02 0.02) = 0.051% HA PRO 112 - HN VAL 122 25.76 +/- 2.18 0.112% * 2.1264% (0.33 0.02 0.02) = 0.045% HA PRO 104 - HN CYS 121 38.01 +/- 9.55 0.078% * 2.6932% (0.42 0.02 0.02) = 0.039% HA LYS+ 111 - HN VAL 122 28.19 +/- 3.34 0.085% * 2.2579% (0.35 0.02 0.02) = 0.036% HA LYS+ 66 - HN CYS 121 45.68 +/-11.54 0.023% * 6.0072% (0.93 0.02 0.02) = 0.026% HA PRO 116 - HN GLU- 75 44.59 +/- 9.65 0.025% * 4.3732% (0.68 0.02 0.02) = 0.021% HA PRO 112 - HN GLU- 75 37.09 +/- 5.51 0.025% * 3.8960% (0.60 0.02 0.02) = 0.018% HA LYS+ 111 - HN GLU- 75 35.19 +/- 4.27 0.021% * 4.1369% (0.64 0.02 0.02) = 0.016% HA PRO 104 - HN VAL 122 40.73 +/-10.50 0.051% * 1.4737% (0.23 0.02 0.02) = 0.014% HA ASN 57 - HN CYS 121 37.90 +/- 7.67 0.027% * 1.8541% (0.29 0.02 0.02) = 0.009% HA LYS+ 66 - HN VAL 122 48.27 +/-12.27 0.014% * 3.2871% (0.51 0.02 0.02) = 0.009% HA HIS+ 14 - HN CYS 121 54.98 +/-13.04 0.007% * 5.5453% (0.86 0.02 0.02) = 0.007% HA ASN 57 - HN VAL 122 40.69 +/- 8.35 0.017% * 1.0146% (0.16 0.02 0.02) = 0.003% HA HIS+ 14 - HN VAL 122 57.55 +/-13.70 0.005% * 3.0344% (0.47 0.02 0.02) = 0.003% HA THR 95 - HN CYS 121 54.94 +/-12.89 0.005% * 2.0491% (0.32 0.02 0.02) = 0.002% HA PRO 86 - HN CYS 121 59.57 +/-11.94 0.002% * 4.8102% (0.74 0.02 0.02) = 0.001% HA THR 95 - HN VAL 122 57.46 +/-13.68 0.004% * 1.1213% (0.17 0.02 0.02) = 0.001% HA PRO 86 - HN VAL 122 61.83 +/-12.75 0.001% * 2.6321% (0.41 0.02 0.02) = 0.001% Distance limit 5.33 A violated in 20 structures by 3.17 A, eliminated. Peak unassigned. Peak 372 (0.87, 8.07, 122.54 ppm): 24 chemical-shift based assignments, quality = 0.207, support = 3.4, residual support = 33.2: QG2 VAL 40 - HN GLU- 75 2.12 +/- 0.19 99.720% * 79.7342% (0.21 3.40 33.19) = 99.996% kept QG1 VAL 80 - HN GLU- 75 6.55 +/- 1.35 0.248% * 1.1081% (0.49 0.02 0.02) = 0.003% QG2 VAL 125 - HN VAL 122 9.50 +/- 1.02 0.018% * 0.9972% (0.44 0.02 0.02) = 0.000% QG2 ILE 100 - HN GLU- 75 12.02 +/- 0.89 0.004% * 1.8269% (0.81 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 12.27 +/- 1.20 0.004% * 1.8223% (0.81 0.02 0.02) = 0.000% QG1 VAL 47 - HN GLU- 75 10.93 +/- 0.40 0.006% * 0.3689% (0.16 0.02 0.02) = 0.000% QG2 VAL 87 - HN GLU- 75 17.65 +/- 0.38 0.000% * 0.4689% (0.21 0.02 0.02) = 0.000% QD1 LEU 90 - HN GLU- 75 22.67 +/- 1.19 0.000% * 1.7592% (0.78 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 36.90 +/-10.12 0.000% * 1.8223% (0.81 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 39.16 +/-10.91 0.000% * 0.9972% (0.44 0.02 0.02) = 0.000% QG2 VAL 13 - HN GLU- 75 22.92 +/- 1.71 0.000% * 0.3250% (0.14 0.02 0.02) = 0.000% QG2 VAL 125 - HN GLU- 75 50.80 +/-14.29 0.000% * 1.8269% (0.81 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 43.34 +/- 9.56 0.000% * 1.1053% (0.49 0.02 0.02) = 0.000% QG2 VAL 40 - HN CYS 121 43.09 +/-10.16 0.000% * 0.4677% (0.21 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 36.12 +/- 7.97 0.000% * 0.3679% (0.16 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 45.34 +/-10.19 0.000% * 0.6048% (0.27 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 51.77 +/-10.44 0.000% * 1.7547% (0.78 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 38.32 +/- 8.60 0.000% * 0.2013% (0.09 0.02 0.02) = 0.000% QG2 VAL 13 - HN CYS 121 45.64 +/-10.81 0.000% * 0.3241% (0.14 0.02 0.02) = 0.000% QG2 VAL 40 - HN VAL 122 45.12 +/-10.74 0.000% * 0.2559% (0.11 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 53.74 +/-11.08 0.000% * 0.9602% (0.42 0.02 0.02) = 0.000% QG2 VAL 13 - HN VAL 122 47.75 +/-11.27 0.000% * 0.1774% (0.08 0.02 0.02) = 0.000% QG2 VAL 87 - HN CYS 121 51.23 +/-10.31 0.000% * 0.4677% (0.21 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 122 53.14 +/-11.01 0.000% * 0.2559% (0.11 0.02 0.02) = 0.000% Distance limit 5.41 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 = 60.7: * O HB VAL 40 - HN VAL 40 2.56 +/- 0.33 99.917% * 98.2669% (0.52 4.56 60.72) = 99.999% kept HG3 GLU- 45 - HN VAL 40 9.14 +/- 0.33 0.074% * 0.6846% (0.83 0.02 0.02) = 0.001% HG3 PRO 35 - HN VAL 40 12.68 +/- 0.22 0.009% * 0.3369% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 40 37.02 +/- 5.42 0.000% * 0.3746% (0.45 0.02 0.02) = 0.000% HG3 MET 118 - HN VAL 40 48.28 +/-10.42 0.000% * 0.3369% (0.41 0.02 0.02) = 0.000% Distance limit 4.96 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 = 0.443, support = 4.83, residual support = 60.7: * QG2 VAL 40 - HN VAL 40 2.01 +/- 0.12 94.586% * 96.1339% (0.44 4.83 60.72) = 99.958% kept QG1 VAL 80 - HN VAL 40 3.99 +/- 1.42 5.379% * 0.7112% (0.79 0.02 0.02) = 0.042% QD1 LEU 67 - HN VAL 40 8.00 +/- 0.39 0.028% * 0.2741% (0.31 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 40 10.46 +/- 0.40 0.005% * 0.3333% (0.37 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 40 14.20 +/- 0.89 0.001% * 0.5387% (0.60 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 40 16.02 +/- 0.48 0.000% * 0.3982% (0.44 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 40 21.19 +/- 1.32 0.000% * 0.5029% (0.56 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 40 50.59 +/-13.52 0.000% * 0.8862% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 40 47.13 +/- 9.92 0.000% * 0.2215% (0.25 0.02 0.02) = 0.000% Distance limit 4.98 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 = 2.69, residual support = 7.94: * O HA THR 39 - HN VAL 40 2.60 +/- 0.08 99.983% * 96.8986% (0.56 2.69 7.94) = 100.000% kept HA LYS+ 20 - HN VAL 40 14.46 +/- 0.26 0.003% * 1.1761% (0.91 0.02 0.02) = 0.000% HA VAL 99 - HN VAL 40 12.49 +/- 0.26 0.008% * 0.3542% (0.27 0.02 0.02) = 0.000% HA THR 61 - HN VAL 40 14.49 +/- 0.38 0.003% * 0.5238% (0.41 0.02 0.02) = 0.000% HA2 GLY 30 - HN VAL 40 18.84 +/- 0.68 0.001% * 0.8242% (0.64 0.02 0.02) = 0.000% HA GLN 16 - HN VAL 40 19.84 +/- 0.49 0.001% * 0.2231% (0.17 0.02 0.02) = 0.000% Distance limit 4.95 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 = 4.56, residual support = 60.7: * O HA VAL 40 - HN VAL 40 2.78 +/- 0.02 98.153% * 96.3576% (0.20 4.56 60.72) = 99.992% kept HA VAL 80 - HN VAL 40 5.50 +/- 0.41 1.817% * 0.3742% (0.17 0.02 0.02) = 0.007% HA VAL 62 - HN VAL 40 11.04 +/- 0.45 0.026% * 1.2959% (0.60 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 40 14.68 +/- 0.19 0.005% * 1.9723% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.989, support = 5.4, residual support = 38.1: * T HN SER 41 - HN VAL 40 2.66 +/- 0.05 99.498% * 99.3827% (0.99 5.40 38.13) = 99.999% kept HN SER 77 - HN VAL 40 6.48 +/- 0.24 0.498% * 0.2529% (0.68 0.02 0.02) = 0.001% HN ALA 33 - HN VAL 40 14.98 +/- 0.29 0.003% * 0.0568% (0.15 0.02 0.02) = 0.000% HN GLN 16 - HN VAL 40 21.14 +/- 0.71 0.000% * 0.3075% (0.83 0.02 0.02) = 0.000% Distance limit 5.40 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 = 4.56, residual support = 60.7: * QG1 VAL 40 - HN VAL 40 3.52 +/- 0.54 92.979% * 94.8364% (0.52 4.56 60.72) = 99.969% kept HG LEU 74 - HN VAL 40 7.09 +/- 0.91 2.341% * 0.7302% (0.91 0.02 50.58) = 0.019% HG3 LYS+ 44 - HN VAL 40 6.52 +/- 0.49 2.963% * 0.1565% (0.20 0.02 2.32) = 0.005% QD1 ILE 19 - HN VAL 40 8.57 +/- 0.53 0.596% * 0.2199% (0.27 0.02 0.02) = 0.001% QG1 VAL 65 - HN VAL 40 10.16 +/- 0.86 0.224% * 0.5744% (0.72 0.02 0.02) = 0.001% QG2 VAL 65 - HN VAL 40 9.71 +/- 0.50 0.258% * 0.3252% (0.41 0.02 0.02) = 0.001% QD1 ILE 68 - HN VAL 40 11.57 +/- 0.70 0.092% * 0.3850% (0.48 0.02 0.02) = 0.000% HG12 ILE 19 - HN VAL 40 10.52 +/- 1.06 0.195% * 0.1565% (0.20 0.02 0.02) = 0.000% QG2 THR 96 - HN VAL 40 13.14 +/- 0.24 0.042% * 0.7094% (0.89 0.02 0.02) = 0.000% QG2 ILE 48 - HN VAL 40 13.17 +/- 0.22 0.041% * 0.6771% (0.85 0.02 0.02) = 0.000% QG2 ILE 68 - HN VAL 40 10.91 +/- 0.20 0.128% * 0.1761% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN VAL 40 11.77 +/- 0.86 0.088% * 0.1565% (0.20 0.02 0.02) = 0.000% QG2 ILE 101 - HN VAL 40 15.71 +/- 0.25 0.014% * 0.7207% (0.90 0.02 0.02) = 0.000% QG2 VAL 94 - HN VAL 40 13.38 +/- 0.59 0.040% * 0.1761% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.95, 8.71, 122.58 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ALA 33 - HN VAL 40 12.86 +/- 0.29 24.124% * 27.1716% (0.83 0.02 0.02) = 35.481% HA MET 97 - HN VAL 40 11.17 +/- 0.31 55.733% * 10.0404% (0.31 0.02 0.02) = 30.290% HA HIS+ 98 - HN VAL 40 14.18 +/- 0.25 13.293% * 31.3940% (0.95 0.02 0.02) = 22.589% HA ILE 101 - HN VAL 40 15.86 +/- 0.34 6.850% * 31.3940% (0.95 0.02 0.02) = 11.641% 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 = 0.64, support = 0.0172, residual support = 0.0172: HB2 LYS+ 117 - HN LYS+ 113 15.31 +/- 1.29 83.818% * 14.5960% (0.74 0.02 0.02) = 85.874% kept HD3 PRO 59 - HN LYS+ 113 25.92 +/- 4.43 5.730% * 17.3199% (0.88 0.02 0.02) = 6.966% HB ILE 48 - HN LYS+ 113 28.12 +/- 4.69 4.159% * 11.3044% (0.58 0.02 0.02) = 3.300% HB3 LEU 23 - HN LYS+ 113 30.18 +/- 5.44 2.201% * 13.9925% (0.71 0.02 0.02) = 2.162% HG3 ARG+ 53 - HN LYS+ 113 30.58 +/- 6.70 2.900% * 3.8904% (0.20 0.02 0.02) = 0.792% HB2 LEU 17 - HN LYS+ 113 38.90 +/- 5.57 0.426% * 17.3199% (0.88 0.02 0.02) = 0.518% HB3 GLU- 18 - HN LYS+ 113 41.48 +/- 5.52 0.292% * 7.8344% (0.40 0.02 0.02) = 0.161% HG2 ARG+ 84 - HN LYS+ 113 43.62 +/- 5.59 0.227% * 7.1840% (0.37 0.02 0.02) = 0.114% HB2 ARG+ 84 - HN LYS+ 113 42.79 +/- 5.63 0.248% * 6.5584% (0.33 0.02 0.02) = 0.114% Distance limit 5.21 A violated in 20 structures by 10.11 A, eliminated. Peak unassigned. Peak 401 (4.40, 8.48, 122.19 ppm): 14 chemical-shift based assignments, quality = 0.823, support = 1.21, residual support = 3.53: * O HA PRO 112 - HN LYS+ 113 2.47 +/- 0.33 99.975% * 87.4058% (0.82 1.21 3.53) = 100.000% kept HA PRO 116 - HN LYS+ 113 10.69 +/- 1.16 0.023% * 1.3624% (0.77 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 113 23.24 +/- 5.20 0.001% * 1.5395% (0.87 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 113 22.51 +/- 3.37 0.000% * 1.5671% (0.89 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 113 23.66 +/- 4.71 0.000% * 0.3497% (0.20 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 113 31.31 +/- 4.95 0.000% * 0.6457% (0.37 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 113 42.22 +/- 6.46 0.000% * 1.5567% (0.88 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 113 29.08 +/- 5.14 0.000% * 0.3108% (0.18 0.02 0.02) = 0.000% HA SER 27 - HN LYS+ 113 33.70 +/- 6.14 0.000% * 0.5357% (0.30 0.02 0.02) = 0.000% HA HIS+ 14 - HN LYS+ 113 44.25 +/- 6.48 0.000% * 1.0160% (0.58 0.02 0.02) = 0.000% HA PRO 86 - HN LYS+ 113 47.92 +/- 5.77 0.000% * 1.2576% (0.71 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 113 49.27 +/- 6.28 0.000% * 1.0789% (0.61 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 113 43.16 +/- 5.36 0.000% * 0.4848% (0.28 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 113 51.50 +/- 6.61 0.000% * 0.8892% (0.50 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 402 (2.27, 8.48, 122.19 ppm): 12 chemical-shift based assignments, quality = 0.578, support = 1.4, residual support = 2.47: * O HB3 PRO 112 - HN LYS+ 113 3.84 +/- 0.54 77.769% * 38.7851% (0.83 2.00 3.53) = 69.895% kept HG2 PRO 112 - HN LYS+ 113 4.81 +/- 0.76 22.118% * 58.7381% (0.87 2.89 3.53) = 30.104% HB3 LYS+ 117 - HN LYS+ 113 14.17 +/- 1.39 0.054% * 0.4143% (0.88 0.02 0.02) = 0.001% HG3 GLU- 107 - HN LYS+ 113 17.08 +/- 3.38 0.056% * 0.3195% (0.68 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 113 31.05 +/- 6.22 0.001% * 0.3492% (0.74 0.02 0.02) = 0.000% HG3 GLU- 75 - HN LYS+ 113 35.76 +/- 5.27 0.000% * 0.4143% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 31.24 +/- 4.58 0.000% * 0.2199% (0.47 0.02 0.02) = 0.000% HB VAL 80 - HN LYS+ 113 39.54 +/- 5.23 0.000% * 0.4180% (0.89 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 31.66 +/- 4.76 0.001% * 0.0566% (0.12 0.02 0.02) = 0.000% HB3 ASN 15 - HN LYS+ 113 42.16 +/- 6.84 0.000% * 0.1290% (0.28 0.02 0.02) = 0.000% HG3 GLN 16 - HN LYS+ 113 40.42 +/- 6.29 0.000% * 0.0732% (0.16 0.02 0.02) = 0.000% HG3 GLU- 10 - HN LYS+ 113 39.39 +/- 6.79 0.000% * 0.0827% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.187, support = 0.0154, residual support = 0.0154: HA LEU 23 - HN LYS+ 113 30.57 +/- 5.28 64.391% * 36.8188% (0.24 0.02 0.02) = 76.860% kept HB THR 39 - HN LYS+ 113 38.98 +/- 5.23 17.677% * 16.5437% (0.11 0.02 0.02) = 9.481% HA ASN 15 - HN LYS+ 113 42.36 +/- 5.91 9.273% * 28.5156% (0.19 0.02 0.02) = 8.572% HA GLU- 18 - HN LYS+ 113 42.56 +/- 5.79 8.658% * 18.1219% (0.12 0.02 0.02) = 5.087% Distance limit 5.50 A violated in 20 structures by 25.07 A, eliminated. Peak unassigned. Peak 407 (4.30, 8.45, 122.40 ppm): 13 chemical-shift based assignments, quality = 0.133, support = 0.0105, residual support = 0.0105: HA THR 106 - HN LYS+ 113 18.85 +/- 2.73 40.993% * 12.2009% (0.25 0.02 0.02) = 52.532% kept HA CYS 121 - HN LYS+ 113 22.56 +/- 1.60 13.944% * 12.6145% (0.26 0.02 0.02) = 18.475% HB3 CYS 121 - HN LYS+ 113 23.12 +/- 2.33 14.182% * 10.7493% (0.22 0.02 0.02) = 16.012% HA VAL 122 - HN LYS+ 113 24.90 +/- 2.22 7.876% * 6.8465% (0.14 0.02 0.02) = 5.663% HA GLU- 56 - HN LYS+ 113 24.76 +/- 6.07 16.947% * 1.9036% (0.04 0.02 0.02) = 3.388% HA ILE 29 - HN LYS+ 113 33.56 +/- 5.44 1.474% * 10.2137% (0.21 0.02 0.02) = 1.581% HA PRO 52 - HN LYS+ 113 30.50 +/- 5.90 3.143% * 3.9108% (0.08 0.02 0.02) = 1.291% HA ASP- 36 - HN LYS+ 113 43.38 +/- 5.37 0.303% * 14.0344% (0.29 0.02 0.02) = 0.446% HA ALA 93 - HN LYS+ 113 47.23 +/- 6.90 0.205% * 7.4002% (0.15 0.02 0.02) = 0.159% HA ARG+ 84 - HN LYS+ 113 42.78 +/- 5.75 0.325% * 3.9108% (0.08 0.02 0.02) = 0.133% HA VAL 94 - HN LYS+ 113 43.88 +/- 6.24 0.286% * 4.3413% (0.09 0.02 0.02) = 0.131% HA LEU 90 - HN LYS+ 113 49.25 +/- 6.09 0.130% * 7.9633% (0.17 0.02 0.02) = 0.109% HA SER 85 - HN LYS+ 113 46.59 +/- 6.05 0.192% * 3.9108% (0.08 0.02 0.02) = 0.079% Distance limit 5.50 A violated in 20 structures by 13.35 A, eliminated. 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 = 0.181, support = 0.0118, residual support = 0.0118: HG3 ARG+ 53 - HN LYS+ 55 5.19 +/- 0.52 77.790% * 5.0239% (0.31 0.02 0.02) = 58.793% kept HB3 LEU 23 - HN LYS+ 55 6.90 +/- 0.68 16.176% * 11.1808% (0.68 0.02 0.02) = 27.209% HD3 PRO 59 - HN LYS+ 55 8.51 +/- 0.75 5.379% * 16.2409% (0.99 0.02 0.02) = 13.143% HB ILE 48 - HN LYS+ 55 13.38 +/- 0.61 0.316% * 8.5637% (0.52 0.02 0.02) = 0.407% HB2 LEU 17 - HN LYS+ 55 15.28 +/- 0.63 0.130% * 15.3974% (0.94 0.02 0.02) = 0.301% HG2 PRO 31 - HN LYS+ 55 15.39 +/- 0.74 0.127% * 2.8506% (0.17 0.02 0.02) = 0.055% HB3 GLU- 18 - HN LYS+ 55 19.20 +/- 0.87 0.033% * 9.2153% (0.56 0.02 0.02) = 0.046% HB2 ARG+ 84 - HN LYS+ 55 22.01 +/- 1.30 0.015% * 7.9229% (0.48 0.02 0.02) = 0.018% HG2 ARG+ 84 - HN LYS+ 55 23.75 +/- 1.42 0.010% * 8.5637% (0.52 0.02 0.02) = 0.013% HG3 LYS+ 63 - HN LYS+ 55 21.31 +/- 1.04 0.019% * 3.2212% (0.20 0.02 0.02) = 0.009% HB2 LYS+ 117 - HN LYS+ 55 36.43 +/- 8.70 0.004% * 11.8196% (0.72 0.02 0.02) = 0.007% Reference assignment not found: HB3 LYS+ 55 - HN LYS+ 55 Distance limit 4.97 A violated in 13 structures by 0.39 A, eliminated. Peak unassigned. Peak 414 (9.07, 7.81, 122.18 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 3.02, residual support = 11.3: * T HN GLU- 54 - HN LYS+ 55 2.73 +/- 0.08 99.996% * 99.3879% (0.96 3.02 11.32) = 100.000% kept HN LYS+ 66 - HN LYS+ 55 15.18 +/- 0.53 0.004% * 0.6121% (0.89 0.02 0.02) = 0.000% Distance limit 4.72 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 = 4.41, residual support = 17.5: O HB3 LYS+ 55 - HN LYS+ 55 3.11 +/- 0.59 98.638% * 94.7038% (0.60 4.41 17.49) = 99.992% kept HB2 LEU 23 - HN LYS+ 55 7.10 +/- 0.51 1.124% * 0.5140% (0.72 0.02 0.02) = 0.006% HB2 GLU- 10 - HN LYS+ 55 13.80 +/- 3.74 0.132% * 0.7015% (0.99 0.02 0.02) = 0.001% HB ILE 29 - HN LYS+ 55 11.34 +/- 0.58 0.077% * 0.6348% (0.89 0.02 0.02) = 0.001% HG3 PRO 31 - HN LYS+ 55 15.01 +/- 0.79 0.014% * 0.4007% (0.56 0.02 0.02) = 0.000% HB VAL 13 - HN LYS+ 55 20.38 +/- 3.12 0.004% * 0.1765% (0.25 0.02 0.02) = 0.000% HB3 GLN 102 - HN LYS+ 55 18.92 +/- 0.78 0.003% * 0.1968% (0.28 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 55 23.06 +/- 0.58 0.001% * 0.5668% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 55 22.41 +/- 0.91 0.001% * 0.3173% (0.45 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 55 27.16 +/- 6.01 0.001% * 0.2466% (0.35 0.02 0.02) = 0.000% HB2 PRO 112 - HN LYS+ 55 27.87 +/- 6.32 0.001% * 0.2775% (0.39 0.02 0.02) = 0.000% HB2 PRO 116 - HN LYS+ 55 33.77 +/- 7.88 0.000% * 0.7015% (0.99 0.02 0.02) = 0.000% HB3 GLU- 109 - HN LYS+ 55 22.85 +/- 4.22 0.002% * 0.1240% (0.17 0.02 0.02) = 0.000% HB2 PRO 35 - HN LYS+ 55 25.68 +/- 0.46 0.000% * 0.2414% (0.34 0.02 0.02) = 0.000% HG3 PRO 116 - HN LYS+ 55 32.45 +/- 7.44 0.000% * 0.1968% (0.28 0.02 0.02) = 0.000% Distance limit 4.79 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 = 0.919, support = 4.41, residual support = 17.5: * O HA LYS+ 55 - HN LYS+ 55 2.76 +/- 0.09 99.995% * 98.2013% (0.92 4.41 17.49) = 100.000% kept HB THR 46 - HN LYS+ 55 15.80 +/- 0.26 0.003% * 0.3120% (0.64 0.02 0.02) = 0.000% HA LYS+ 32 - HN LYS+ 55 17.55 +/- 0.63 0.002% * 0.1488% (0.31 0.02 0.02) = 0.000% HB THR 79 - HN LYS+ 55 26.54 +/- 0.36 0.000% * 0.4812% (0.99 0.02 0.02) = 0.000% HA SER 77 - HN LYS+ 55 28.67 +/- 0.39 0.000% * 0.3861% (0.80 0.02 0.02) = 0.000% HA CYS 123 - HN LYS+ 55 46.07 +/-11.09 0.000% * 0.3861% (0.80 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 55 54.12 +/-12.04 0.000% * 0.0845% (0.17 0.02 0.02) = 0.000% Distance limit 4.97 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 = 0.892, support = 2.64, residual support = 11.3: * O HA GLU- 54 - HN LYS+ 55 3.26 +/- 0.07 99.699% * 93.5583% (0.89 2.64 11.32) = 99.998% kept HA SER 49 - HN LYS+ 55 10.50 +/- 0.41 0.094% * 0.7901% (1.00 0.02 0.02) = 0.001% HA GLU- 10 - HN LYS+ 55 14.16 +/- 3.82 0.089% * 0.7086% (0.89 0.02 0.02) = 0.001% HA PRO 59 - HN LYS+ 55 11.79 +/- 0.83 0.049% * 0.5111% (0.64 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 55 12.40 +/- 0.53 0.035% * 0.3710% (0.47 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 55 15.82 +/- 3.30 0.021% * 0.3248% (0.41 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 55 18.19 +/- 2.84 0.006% * 0.5427% (0.68 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 55 19.54 +/- 0.32 0.002% * 0.7831% (0.99 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 55 22.56 +/- 4.38 0.002% * 0.7086% (0.89 0.02 0.02) = 0.000% HA GLU- 109 - HN LYS+ 55 23.01 +/- 4.23 0.001% * 0.7474% (0.94 0.02 0.02) = 0.000% HA GLU- 107 - HN LYS+ 55 22.40 +/- 4.03 0.002% * 0.2439% (0.31 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 55 27.13 +/- 0.57 0.000% * 0.2695% (0.34 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 55 27.33 +/- 0.78 0.000% * 0.1970% (0.25 0.02 0.02) = 0.000% HA ASN 119 - HN LYS+ 55 38.94 +/- 9.00 0.000% * 0.2439% (0.31 0.02 0.02) = 0.000% Distance limit 5.21 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 = 0.124, support = 0.0112, residual support = 0.0112: HA1 GLY 58 - HN LYS+ 55 7.71 +/- 0.82 76.508% * 3.4812% (0.22 0.02 0.02) = 55.900% kept HB VAL 99 - HN LYS+ 55 10.71 +/- 0.55 12.150% * 14.0231% (0.89 0.02 0.02) = 35.759% HB2 GLU- 50 - HN LYS+ 55 11.17 +/- 0.22 9.089% * 2.4126% (0.15 0.02 0.02) = 4.602% HB3 PRO 104 - HN LYS+ 55 18.66 +/- 2.49 0.490% * 13.5633% (0.86 0.02 0.02) = 1.395% HG2 GLN 102 - HN LYS+ 55 18.77 +/- 0.98 0.421% * 10.1152% (0.64 0.02 0.02) = 0.893% HG2 PRO 112 - HN LYS+ 55 27.16 +/- 6.01 0.147% * 15.4477% (0.98 0.02 0.02) = 0.477% HG3 MET 97 - HN LYS+ 55 17.56 +/- 1.05 0.644% * 3.4812% (0.22 0.02 0.02) = 0.470% HG2 PRO 104 - HN LYS+ 55 19.61 +/- 2.01 0.343% * 3.4812% (0.22 0.02 0.02) = 0.250% HB3 GLU- 75 - HN LYS+ 55 21.97 +/- 0.51 0.152% * 3.9938% (0.25 0.02 0.02) = 0.128% HB2 ASP- 82 - HN LYS+ 55 27.35 +/- 1.20 0.046% * 10.7407% (0.68 0.02 0.02) = 0.103% HG2 MET 126 - HN LYS+ 55 55.76 +/-12.51 0.005% * 14.4341% (0.92 0.02 0.02) = 0.016% HG3 MET 126 - HN LYS+ 55 55.66 +/-12.53 0.006% * 4.8261% (0.31 0.02 0.02) = 0.007% Reference assignment not found: HB2 PRO 52 - HN LYS+ 55 Distance limit 5.50 A violated in 20 structures by 2.21 A, eliminated. Peak unassigned. Peak 419 (1.28, 7.81, 122.18 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 4.41, residual support = 17.5: O HB2 LYS+ 55 - HN LYS+ 55 2.86 +/- 0.35 99.942% * 97.6715% (0.76 4.41 17.49) = 100.000% kept HG13 ILE 101 - HN LYS+ 55 11.05 +/- 0.71 0.045% * 0.5781% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LYS+ 55 14.33 +/- 0.61 0.008% * 0.3980% (0.68 0.02 0.02) = 0.000% QB ALA 103 - HN LYS+ 55 15.73 +/- 0.79 0.005% * 0.2820% (0.48 0.02 0.02) = 0.000% HB3 LEU 74 - HN LYS+ 55 21.45 +/- 0.73 0.001% * 0.5025% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN LYS+ 55 27.23 +/- 0.75 0.000% * 0.5679% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.918, support = 0.75, residual support = 1.5: HB3 PRO 52 - HN LYS+ 55 4.20 +/- 0.29 96.591% * 89.2286% (0.92 0.75 1.50) = 99.982% kept HG LEU 23 - HN LYS+ 55 7.60 +/- 0.59 3.078% * 0.3977% (0.15 0.02 0.02) = 0.014% HD3 LYS+ 32 - HN LYS+ 55 14.21 +/- 0.82 0.070% * 2.5548% (0.99 0.02 0.02) = 0.002% HG12 ILE 101 - HN LYS+ 55 12.68 +/- 0.68 0.157% * 0.5101% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 32 - HN LYS+ 55 16.38 +/- 0.58 0.028% * 1.9699% (0.76 0.02 0.02) = 0.001% HB ILE 19 - HN LYS+ 55 15.68 +/- 0.49 0.036% * 0.3977% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LYS+ 55 25.46 +/- 5.12 0.006% * 2.0640% (0.80 0.02 0.02) = 0.000% HG LEU 43 - HN LYS+ 55 17.81 +/- 1.00 0.018% * 0.5739% (0.22 0.02 0.02) = 0.000% HB ILE 68 - HN LYS+ 55 18.41 +/- 0.68 0.014% * 0.5739% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 55 27.30 +/- 0.99 0.001% * 1.1556% (0.45 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 55 44.78 +/-10.65 0.000% * 0.5739% (0.22 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 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 = 5.2, residual support = 35.4: O HA LEU 74 - HN GLU- 75 2.68 +/- 0.11 99.636% * 98.9864% (0.22 5.20 35.43) = 99.999% kept HB2 SER 77 - HN GLU- 75 6.87 +/- 0.34 0.358% * 0.1889% (0.11 0.02 0.02) = 0.001% HB THR 96 - HN GLU- 75 13.53 +/- 0.47 0.006% * 0.5112% (0.29 0.02 0.02) = 0.000% HA1 GLY 114 - HN GLU- 75 41.12 +/- 6.94 0.000% * 0.3135% (0.18 0.02 0.02) = 0.000% Distance limit 4.88 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 = 0.263, support = 2.56, residual support = 29.1: O HB2 GLU- 75 - HN GLU- 75 3.74 +/- 0.08 96.693% * 92.7891% (0.26 2.56 29.13) = 99.987% kept HB VAL 73 - HN GLU- 75 6.73 +/- 0.59 3.258% * 0.3570% (0.13 0.02 0.02) = 0.013% HB2 PRO 35 - HN GLU- 75 15.70 +/- 0.23 0.018% * 0.8511% (0.31 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 75 15.57 +/- 0.37 0.019% * 0.1933% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 75 21.56 +/- 1.04 0.003% * 0.8380% (0.30 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 75 23.87 +/- 0.33 0.001% * 0.8511% (0.31 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 75 21.99 +/- 1.39 0.003% * 0.4568% (0.17 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 75 22.72 +/- 2.07 0.002% * 0.2962% (0.11 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 75 28.80 +/- 1.89 0.001% * 0.8015% (0.29 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 75 32.37 +/- 3.62 0.000% * 0.7253% (0.26 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 75 44.07 +/- 9.32 0.000% * 0.8214% (0.30 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 25.08 +/- 0.83 0.001% * 0.2165% (0.08 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 75 45.37 +/-10.22 0.000% * 0.4568% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 75 36.71 +/- 6.03 0.000% * 0.3459% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.3, support = 0.0191, residual support = 0.0191: HA LYS+ 66 - HN GLU- 75 8.49 +/- 0.27 89.357% * 15.3167% (0.31 0.02 0.02) = 95.303% kept HA THR 95 - HN GLU- 75 12.70 +/- 0.40 8.222% * 5.2247% (0.11 0.02 0.02) = 2.991% HA PRO 86 - HN GLU- 75 17.83 +/- 0.34 1.057% * 12.2647% (0.25 0.02 0.02) = 0.902% HB THR 24 - HN GLU- 75 20.17 +/- 0.98 0.531% * 9.9085% (0.20 0.02 0.02) = 0.367% HA PRO 104 - HN GLU- 75 21.46 +/- 0.77 0.355% * 6.8670% (0.14 0.02 0.02) = 0.170% HA HIS+ 14 - HN GLU- 75 25.88 +/- 0.91 0.115% * 14.1391% (0.29 0.02 0.02) = 0.113% HA ASN 57 - HN GLU- 75 22.45 +/- 1.00 0.278% * 4.7275% (0.10 0.02 0.02) = 0.092% HA PRO 116 - HN GLU- 75 44.59 +/- 9.65 0.030% * 11.1222% (0.23 0.02 0.02) = 0.023% HA PRO 112 - HN GLU- 75 37.09 +/- 5.51 0.030% * 9.9085% (0.20 0.02 0.02) = 0.020% HA LYS+ 111 - HN GLU- 75 35.19 +/- 4.27 0.026% * 10.5212% (0.22 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 20 structures by 2.99 A, eliminated. Peak unassigned. Peak 426 (1.57, 8.07, 122.17 ppm): 10 chemical-shift based assignments, quality = 0.189, support = 0.0138, residual support = 0.0138: QB ALA 42 - HN GLU- 75 8.45 +/- 0.15 70.273% * 10.7480% (0.27 0.02 0.02) = 69.238% kept HD3 LYS+ 81 - HN GLU- 75 11.46 +/- 1.42 14.401% * 12.3632% (0.31 0.02 0.02) = 16.322% HB ILE 19 - HN GLU- 75 12.60 +/- 0.33 6.494% * 11.9578% (0.30 0.02 0.02) = 7.118% HG12 ILE 29 - HN GLU- 75 15.06 +/- 0.63 2.256% * 10.7480% (0.27 0.02 0.02) = 2.223% HG13 ILE 29 - HN GLU- 75 15.08 +/- 0.69 2.265% * 8.5112% (0.22 0.02 0.02) = 1.767% QG2 THR 24 - HN GLU- 75 15.63 +/- 0.62 1.816% * 7.0150% (0.18 0.02 0.02) = 1.168% HG LEU 17 - HN GLU- 75 17.20 +/- 0.38 0.993% * 12.1453% (0.31 0.02 0.02) = 1.106% HD3 LYS+ 60 - HN GLU- 75 18.91 +/- 0.65 0.575% * 12.3632% (0.31 0.02 0.02) = 0.652% HB3 LYS+ 32 - HN GLU- 75 17.69 +/- 0.30 0.836% * 4.2266% (0.11 0.02 0.02) = 0.324% HB3 LEU 90 - HN GLU- 75 25.70 +/- 0.76 0.090% * 9.9217% (0.25 0.02 0.02) = 0.082% Distance limit 5.50 A violated in 20 structures by 2.95 A, eliminated. Peak unassigned. Peak 427 (2.35, 8.07, 122.17 ppm): 7 chemical-shift based assignments, quality = 0.0911, support = 0.017, residual support = 0.636: HB2 TYR 83 - HN GLU- 75 9.02 +/- 0.25 90.477% * 8.1818% (0.11 0.02 0.75) = 84.859% kept HB2 GLU- 64 - HN GLU- 75 16.25 +/- 0.46 2.685% * 22.6897% (0.30 0.02 0.02) = 6.983% HG3 GLU- 50 - HN GLU- 75 17.00 +/- 0.86 2.126% * 20.0348% (0.26 0.02 0.02) = 4.882% HB3 GLU- 50 - HN GLU- 75 16.01 +/- 0.83 3.053% * 5.9810% (0.08 0.02 0.02) = 2.093% HB3 PRO 86 - HN GLU- 75 18.27 +/- 0.96 1.403% * 3.7009% (0.05 0.02 0.02) = 0.595% HG3 GLU- 56 - HN GLU- 75 25.05 +/- 1.28 0.213% * 20.0348% (0.26 0.02 0.02) = 0.490% HG2 PRO 112 - HN GLU- 75 36.71 +/- 6.03 0.044% * 19.3771% (0.25 0.02 0.02) = 0.097% Distance limit 5.50 A violated in 20 structures by 3.52 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 = 0.073, support = 0.0167, residual support = 0.0167: QG1 VAL 80 - HN GLU- 75 6.55 +/- 1.35 94.676% * 8.2531% (0.09 0.02 0.02) = 83.393% kept QG2 ILE 100 - HN GLU- 75 12.02 +/- 0.89 5.116% * 29.6174% (0.31 0.02 0.02) = 16.171% QD1 LEU 90 - HN GLU- 75 22.67 +/- 1.19 0.102% * 29.4206% (0.31 0.02 0.02) = 0.321% QG2 VAL 13 - HN GLU- 75 22.92 +/- 1.71 0.094% * 10.1252% (0.11 0.02 0.02) = 0.102% QG2 VAL 125 - HN GLU- 75 50.80 +/-14.29 0.005% * 18.0038% (0.19 0.02 0.02) = 0.009% HG2 LYS+ 117 - HN GLU- 75 46.70 +/-10.64 0.007% * 4.5800% (0.05 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 14 structures by 1.12 A, eliminated. Peak unassigned. Peak 430 (1.16, 8.07, 122.17 ppm): 6 chemical-shift based assignments, quality = 0.166, support = 4.79, residual support = 35.4: HB2 LEU 74 - HN GLU- 75 3.17 +/- 0.25 99.188% * 97.2857% (0.17 4.79 35.43) = 99.994% kept HB2 LEU 43 - HN GLU- 75 7.32 +/- 0.63 0.788% * 0.7120% (0.29 0.02 0.02) = 0.006% HG3 PRO 59 - HN GLU- 75 15.35 +/- 0.58 0.009% * 0.7713% (0.31 0.02 0.02) = 0.000% QB ALA 33 - HN GLU- 75 14.66 +/- 0.27 0.011% * 0.4678% (0.19 0.02 0.02) = 0.000% QG2 THR 106 - HN GLU- 75 22.34 +/- 2.32 0.001% * 0.6442% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN GLU- 75 19.00 +/- 0.36 0.002% * 0.1190% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.75, residual support = 111.2: * QG2 VAL 47 - HN VAL 47 2.72 +/- 0.38 100.000% *100.0000% (0.57 5.75 111.20) = 100.000% kept Distance limit 4.78 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 = 0.686, support = 5.45, residual support = 111.2: * O HB VAL 47 - HN VAL 47 2.15 +/- 0.34 98.392% * 96.9642% (0.69 5.45 111.20) = 99.997% kept HG2 GLU- 45 - HN VAL 47 5.86 +/- 0.75 0.439% * 0.3956% (0.76 0.02 0.02) = 0.002% HB3 LEU 43 - HN VAL 47 4.74 +/- 0.54 1.151% * 0.0799% (0.15 0.02 0.34) = 0.001% HB3 GLU- 75 - HN VAL 47 10.59 +/- 0.38 0.010% * 0.3863% (0.75 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 47 13.03 +/- 0.53 0.004% * 0.5074% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 47 15.01 +/- 0.45 0.001% * 0.4324% (0.83 0.02 0.02) = 0.000% HB2 GLU- 56 - HN VAL 47 15.23 +/- 1.24 0.001% * 0.1766% (0.34 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 47 18.63 +/- 2.68 0.001% * 0.2931% (0.57 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 47 19.77 +/- 1.50 0.000% * 0.1291% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 47 30.24 +/- 4.61 0.000% * 0.4756% (0.92 0.02 0.02) = 0.000% HB VAL 87 - HN VAL 47 24.09 +/- 0.85 0.000% * 0.1598% (0.31 0.02 0.02) = 0.000% Distance limit 4.79 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 = 3.76, residual support = 27.6: * HB THR 46 - HN VAL 47 3.35 +/- 0.38 99.903% * 97.0704% (0.69 3.76 27.59) = 99.999% kept HA LYS+ 55 - HN VAL 47 13.23 +/- 1.22 0.038% * 0.7110% (0.94 0.02 0.02) = 0.000% HB THR 79 - HN VAL 47 14.72 +/- 0.27 0.016% * 0.7449% (0.99 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 47 12.85 +/- 0.45 0.035% * 0.2090% (0.28 0.02 0.02) = 0.000% HA SER 77 - HN VAL 47 16.78 +/- 0.31 0.007% * 0.5744% (0.76 0.02 0.02) = 0.000% HA CYS 123 - HN VAL 47 49.86 +/-11.61 0.000% * 0.5744% (0.76 0.02 0.02) = 0.000% HA MET 126 - HN VAL 47 57.49 +/-13.19 0.000% * 0.1160% (0.15 0.02 0.02) = 0.000% Distance limit 5.26 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 = 4.86, residual support = 27.6: * T HN THR 46 - HN VAL 47 2.59 +/- 0.03 99.997% * 98.9745% (0.83 4.86 27.59) = 100.000% kept HN ALA 37 - HN VAL 47 14.93 +/- 0.24 0.003% * 0.1663% (0.34 0.02 0.02) = 0.000% HN VAL 87 - HN VAL 47 21.61 +/- 0.85 0.000% * 0.3903% (0.80 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 47 21.53 +/- 0.51 0.000% * 0.1355% (0.28 0.02 0.02) = 0.000% HN SER 124 - HN VAL 47 51.43 +/-11.75 0.000% * 0.1829% (0.37 0.02 0.02) = 0.000% HN VAL 125 - HN VAL 47 54.09 +/-12.68 0.000% * 0.1504% (0.31 0.02 0.02) = 0.000% Distance limit 5.09 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 = 0.725, support = 5.5, residual support = 111.2: * QG1 VAL 47 - HN VAL 47 3.40 +/- 0.33 94.844% * 97.4582% (0.73 5.50 111.20) = 99.981% kept QD1 LEU 67 - HN VAL 47 6.10 +/- 0.51 3.801% * 0.3158% (0.65 0.02 0.02) = 0.013% QG1 VAL 80 - HN VAL 47 7.74 +/- 0.76 0.916% * 0.4870% (1.00 0.02 0.02) = 0.005% QG2 VAL 40 - HN VAL 47 8.75 +/- 0.16 0.365% * 0.3909% (0.80 0.02 0.02) = 0.002% QG2 ILE 100 - HN VAL 47 11.60 +/- 0.45 0.068% * 0.1357% (0.28 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 47 18.54 +/- 0.67 0.004% * 0.3909% (0.80 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 47 21.38 +/- 1.54 0.002% * 0.1217% (0.25 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 47 45.65 +/-11.21 0.000% * 0.4234% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 47 40.27 +/- 8.14 0.000% * 0.2764% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.341, support = 5.33, residual support = 27.6: * QG2 THR 46 - HN VAL 47 2.17 +/- 0.35 99.948% * 95.9140% (0.34 5.33 27.59) = 100.000% kept HG13 ILE 101 - HN VAL 47 9.81 +/- 0.43 0.017% * 0.7244% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN VAL 47 10.19 +/- 0.46 0.018% * 0.2629% (0.25 0.02 0.02) = 0.000% HB3 LEU 74 - HN VAL 47 11.00 +/- 0.42 0.010% * 0.4335% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN VAL 47 12.83 +/- 0.70 0.004% * 1.0522% (1.00 0.02 0.02) = 0.000% QB ALA 103 - HN VAL 47 13.21 +/- 0.75 0.003% * 0.9734% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN VAL 47 16.11 +/- 0.69 0.001% * 0.6396% (0.61 0.02 0.02) = 0.000% Distance limit 5.47 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 = 5.08, residual support = 111.2: * O HA VAL 47 - HN VAL 47 2.73 +/- 0.01 99.930% * 99.6933% (0.53 5.08 111.20) = 100.000% kept HB3 TRP 51 - HN VAL 47 9.22 +/- 0.37 0.070% * 0.3067% (0.41 0.02 5.68) = 0.000% Distance limit 5.50 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 = 0.256, support = 0.0144, residual support = 0.0144: HA LEU 23 - HN LYS+ 113 30.57 +/- 5.28 87.141% * 27.4659% (0.36 0.02 0.02) = 71.958% kept HA ASN 15 - HN LYS+ 113 42.36 +/- 5.91 12.859% * 72.5341% (0.94 0.02 0.02) = 28.042% Distance limit 5.08 A violated in 20 structures by 25.49 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 = 4.23, residual support = 31.7: * O HB3 LYS+ 72 - HN LYS+ 72 3.18 +/- 0.26 99.927% * 97.2068% (1.00 4.23 31.73) = 100.000% kept HB2 LYS+ 66 - HN LYS+ 72 11.63 +/- 0.28 0.046% * 0.3680% (0.80 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 72 14.79 +/- 0.68 0.011% * 0.4121% (0.90 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN LYS+ 72 16.06 +/- 0.81 0.007% * 0.1725% (0.37 0.02 0.02) = 0.000% HD2 PRO 59 - HN LYS+ 72 19.94 +/- 0.36 0.002% * 0.3986% (0.87 0.02 0.02) = 0.000% HB2 PRO 59 - HN LYS+ 72 18.46 +/- 0.41 0.003% * 0.2060% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN LYS+ 72 22.84 +/- 1.34 0.001% * 0.4585% (1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 72 19.28 +/- 0.52 0.002% * 0.1568% (0.34 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 72 23.46 +/- 1.65 0.001% * 0.4585% (1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 72 38.37 +/- 7.74 0.000% * 0.0816% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LYS+ 72 53.40 +/-15.41 0.000% * 0.0805% (0.17 0.02 0.02) = 0.000% Distance limit 4.37 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 = 3.58, residual support = 7.16: * QG2 ILE 68 - HN LYS+ 72 2.63 +/- 0.23 99.963% * 95.8394% (0.49 3.58 7.16) = 100.000% kept QG2 VAL 94 - HN LYS+ 72 11.84 +/- 0.33 0.014% * 0.5356% (0.49 0.02 0.02) = 0.000% QG1 VAL 62 - HN LYS+ 72 14.57 +/- 0.86 0.004% * 1.0619% (0.96 0.02 0.02) = 0.000% QD1 ILE 19 - HN LYS+ 72 12.69 +/- 0.85 0.010% * 0.4524% (0.41 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 72 15.07 +/- 0.90 0.004% * 0.5789% (0.53 0.02 0.02) = 0.000% QG2 ILE 101 - HN LYS+ 72 14.90 +/- 0.41 0.003% * 0.4763% (0.43 0.02 0.02) = 0.000% QG2 ILE 48 - HN LYS+ 72 18.32 +/- 0.34 0.001% * 1.0555% (0.96 0.02 0.02) = 0.000% Distance limit 4.93 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 = 0.446, support = 3.65, residual support = 31.6: * O HB2 LYS+ 72 - HN LYS+ 72 2.76 +/- 0.52 66.094% * 95.5319% (0.45 3.66 31.73) = 99.595% kept QB ALA 70 - HN LYS+ 72 3.33 +/- 0.14 16.856% * 1.1230% (0.96 0.02 2.97) = 0.299% HG3 LYS+ 72 - HN LYS+ 72 3.80 +/- 0.55 16.983% * 0.3969% (0.34 0.02 31.73) = 0.106% HB3 LEU 67 - HN LYS+ 72 8.50 +/- 0.31 0.063% * 0.5217% (0.45 0.02 0.02) = 0.001% HB3 LYS+ 44 - HN LYS+ 72 14.53 +/- 1.00 0.003% * 1.1007% (0.94 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 72 18.69 +/- 0.54 0.001% * 0.4367% (0.37 0.02 0.02) = 0.000% HG13 ILE 48 - HN LYS+ 72 18.37 +/- 0.46 0.001% * 0.2303% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN LYS+ 72 32.50 +/- 3.82 0.000% * 0.6588% (0.57 0.02 0.02) = 0.000% Distance limit 4.82 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 = 2.4, residual support = 6.61: * T HN SER 69 - HN LYS+ 72 3.10 +/- 0.23 99.979% * 98.8433% (0.87 2.40 6.61) = 100.000% kept HN THR 95 - HN LYS+ 72 13.24 +/- 0.38 0.019% * 0.6522% (0.69 0.02 0.02) = 0.000% HN LYS+ 32 - HN LYS+ 72 20.59 +/- 0.31 0.001% * 0.2114% (0.22 0.02 0.02) = 0.000% HN ASN 57 - HN LYS+ 72 23.66 +/- 1.32 0.001% * 0.2931% (0.31 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.57, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 4.66, residual support = 31.7: * O HA LYS+ 72 - HN LYS+ 72 2.94 +/- 0.00 99.964% * 99.0181% (0.65 4.66 31.73) = 100.000% kept HA LYS+ 78 - HN LYS+ 72 11.34 +/- 0.96 0.034% * 0.6561% (1.00 0.02 0.02) = 0.000% HA LEU 17 - HN LYS+ 72 19.79 +/- 0.32 0.001% * 0.2243% (0.34 0.02 0.02) = 0.000% HA ASP- 25 - HN LYS+ 72 19.43 +/- 0.53 0.001% * 0.1015% (0.15 0.02 0.02) = 0.000% Distance limit 5.11 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 = 3.61, residual support = 14.4: * O HA1 GLY 71 - HN LYS+ 72 3.23 +/- 0.09 99.920% * 96.7137% (0.65 3.61 14.44) = 99.999% kept HA VAL 80 - HN LYS+ 72 12.11 +/- 0.60 0.039% * 0.8215% (0.99 0.02 0.02) = 0.000% HA VAL 40 - HN LYS+ 72 12.27 +/- 0.20 0.034% * 0.8270% (1.00 0.02 0.02) = 0.000% HA VAL 62 - HN LYS+ 72 16.79 +/- 0.36 0.005% * 0.6334% (0.76 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 72 19.56 +/- 0.29 0.002% * 0.3407% (0.41 0.02 0.02) = 0.000% HD3 PRO 31 - HN LYS+ 72 24.15 +/- 0.24 0.001% * 0.6637% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.12, 7.96, 122.12 ppm): 8 chemical-shift based assignments, quality = 0.605, support = 3.6, residual support = 14.4: * O HA2 GLY 71 - HN LYS+ 72 3.45 +/- 0.08 75.071% * 96.0792% (0.61 3.61 14.44) = 99.875% kept HA ALA 70 - HN LYS+ 72 4.16 +/- 0.08 24.920% * 0.3610% (0.41 0.02 2.97) = 0.125% HA LYS+ 63 - HN LYS+ 72 17.26 +/- 0.55 0.005% * 0.3296% (0.37 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 72 20.13 +/- 0.24 0.002% * 0.6712% (0.76 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 72 23.67 +/- 0.47 0.001% * 0.8154% (0.93 0.02 0.02) = 0.000% HA ARG+ 53 - HN LYS+ 72 25.22 +/- 0.39 0.000% * 0.8107% (0.92 0.02 0.02) = 0.000% HB2 SER 88 - HN LYS+ 72 25.82 +/- 1.06 0.000% * 0.3296% (0.37 0.02 0.02) = 0.000% HA LYS+ 110 - HN LYS+ 72 35.42 +/- 5.00 0.000% * 0.6032% (0.69 0.02 0.02) = 0.000% Distance limit 5.38 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 = 0.0225, support = 0.0101, residual support = 0.0101: HA PRO 112 - HN GLU- 109 9.91 +/- 1.47 66.731% * 3.4376% (0.04 0.02 0.02) = 50.740% kept HA PRO 104 - HN GLU- 109 13.58 +/- 1.41 13.951% * 5.4213% (0.07 0.02 0.02) = 16.730% HA ASN 57 - HN GLU- 109 17.17 +/- 4.52 8.787% * 7.2050% (0.09 0.02 0.02) = 14.004% HA LYS+ 60 - HN GLU- 109 17.04 +/- 4.21 6.514% * 9.3030% (0.12 0.02 0.02) = 13.403% HB THR 61 - HN GLU- 109 20.15 +/- 3.86 1.864% * 6.3057% (0.08 0.02 0.02) = 2.599% HA TRP 51 - HN GLU- 109 23.89 +/- 3.83 0.533% * 8.9184% (0.12 0.02 0.02) = 1.050% HA PRO 116 - HN GLU- 109 20.64 +/- 3.49 1.137% * 2.7772% (0.04 0.02 0.02) = 0.699% HA SER 27 - HN GLU- 109 28.71 +/- 3.55 0.153% * 10.5358% (0.14 0.02 0.02) = 0.357% HA2 GLY 26 - HN GLU- 109 27.25 +/- 4.02 0.252% * 4.9934% (0.06 0.02 0.02) = 0.279% HA ALA 37 - HN GLU- 109 38.42 +/- 2.95 0.024% * 10.2814% (0.13 0.02 0.02) = 0.054% HA THR 95 - HN GLU- 109 36.73 +/- 3.22 0.028% * 6.7554% (0.09 0.02 0.02) = 0.042% HA SER 88 - HN GLU- 109 45.22 +/- 4.14 0.009% * 10.7487% (0.14 0.02 0.02) = 0.021% HA ALA 91 - HN GLU- 109 47.17 +/- 3.40 0.006% * 11.1130% (0.14 0.02 0.02) = 0.016% HA PRO 86 - HN GLU- 109 43.44 +/- 3.23 0.011% * 2.2041% (0.03 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 20 structures by 4.41 A, eliminated. Peak unassigned. Peak 452 (1.81, 8.39, 122.01 ppm): 10 chemical-shift based assignments, quality = 0.0805, support = 1.98, residual support = 9.36: HB3 LYS+ 108 - HN GLU- 109 2.88 +/- 0.58 61.035% * 91.4401% (0.08 2.00 9.46) = 98.942% kept * O HB2 GLU- 109 - HN GLU- 109 3.58 +/- 0.40 19.114% * 1.6161% (0.14 0.02 11.32) = 0.548% HG3 LYS+ 108 - HN GLU- 109 3.67 +/- 0.69 19.847% * 1.4494% (0.13 0.02 9.46) = 0.510% HD3 LYS+ 117 - HN GLU- 109 23.17 +/- 4.11 0.001% * 1.4019% (0.12 0.02 0.02) = 0.000% HB2 PRO 59 - HN GLU- 109 19.15 +/- 2.73 0.001% * 0.6644% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN GLU- 109 19.95 +/- 2.86 0.001% * 0.9150% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN GLU- 109 35.25 +/- 4.65 0.000% * 1.5841% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN GLU- 109 21.45 +/- 2.57 0.000% * 0.3198% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 109 22.73 +/- 2.28 0.001% * 0.2494% (0.02 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 109 35.80 +/- 4.32 0.000% * 0.3598% (0.03 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 453 (8.86, 8.87, 121.88 ppm): 1 diagonal assignment: * HN ILE 68 - HN ILE 68 (0.87) kept Peak 454 (5.55, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.308, support = 5.9, residual support = 34.4: * O HA LEU 67 - HN ILE 68 2.22 +/- 0.02 100.000% *100.0000% (0.31 5.90 34.37) = 100.000% kept Distance limit 4.46 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 = 0.945, support = 4.87, residual support = 34.4: * QD1 LEU 67 - HN ILE 68 2.59 +/- 0.42 85.324% * 97.4750% (0.94 4.87 34.37) = 99.985% kept HG12 ILE 68 - HN ILE 68 3.64 +/- 0.16 14.115% * 0.0740% (0.17 0.02 111.75) = 0.013% QG2 VAL 40 - HN ILE 68 6.97 +/- 0.35 0.293% * 0.4218% (1.00 0.02 0.02) = 0.001% QG1 VAL 47 - HN ILE 68 7.67 +/- 0.30 0.170% * 0.4144% (0.98 0.02 0.02) = 0.001% QG1 VAL 80 - HN ILE 68 8.95 +/- 0.87 0.077% * 0.3667% (0.87 0.02 0.02) = 0.000% QG2 VAL 80 - HN ILE 68 10.79 +/- 0.56 0.020% * 0.1305% (0.31 0.02 0.02) = 0.000% QG2 VAL 87 - HN ILE 68 18.18 +/- 0.50 0.001% * 0.4218% (1.00 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 68 48.69 +/-14.04 0.000% * 0.2224% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 68 43.95 +/-10.49 0.000% * 0.3792% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 68 31.11 +/- 4.06 0.000% * 0.0941% (0.22 0.02 0.02) = 0.000% Distance limit 5.25 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 = 0.645, support = 5.97, residual support = 111.6: * QG2 ILE 68 - HN ILE 68 3.93 +/- 0.04 64.919% * 96.6587% (0.65 5.98 111.75) = 99.869% kept HG LEU 74 - HN ILE 68 4.81 +/- 0.72 24.380% * 0.2431% (0.49 0.02 2.22) = 0.094% QG2 THR 96 - HN ILE 68 7.02 +/- 0.32 2.145% * 0.4725% (0.94 0.02 0.02) = 0.016% QG1 VAL 40 - HN ILE 68 5.88 +/- 0.72 6.760% * 0.0771% (0.15 0.02 0.02) = 0.008% QG1 VAL 65 - HN ILE 68 8.21 +/- 0.51 0.871% * 0.4995% (1.00 0.02 0.02) = 0.007% QG2 ILE 101 - HN ILE 68 10.25 +/- 0.28 0.208% * 0.4991% (1.00 0.02 0.02) = 0.002% QD1 ILE 19 - HN ILE 68 10.31 +/- 0.63 0.219% * 0.3627% (0.73 0.02 0.02) = 0.001% QG2 VAL 94 - HN ILE 68 10.81 +/- 0.39 0.156% * 0.3231% (0.65 0.02 0.02) = 0.001% HG12 ILE 19 - HN ILE 68 11.92 +/- 0.68 0.089% * 0.3030% (0.61 0.02 0.02) = 0.000% QG2 ILE 48 - HN ILE 68 12.96 +/- 0.36 0.051% * 0.4735% (0.95 0.02 0.02) = 0.000% QG1 VAL 62 - HN ILE 68 10.68 +/- 0.97 0.201% * 0.0875% (0.17 0.02 0.02) = 0.000% Distance limit 5.40 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 = 0.997, support = 6.29, residual support = 111.8: * O HB ILE 68 - HN ILE 68 2.87 +/- 0.10 99.252% * 97.9726% (1.00 6.29 111.75) = 99.998% kept HG2 ARG+ 22 - HN ILE 68 7.20 +/- 0.82 0.524% * 0.1520% (0.49 0.02 0.02) = 0.001% HG LEU 43 - HN ILE 68 9.57 +/- 0.72 0.082% * 0.3116% (1.00 0.02 0.02) = 0.000% HG LEU 23 - HN ILE 68 9.76 +/- 0.69 0.072% * 0.3095% (0.99 0.02 0.02) = 0.000% HG12 ILE 101 - HN ILE 68 10.48 +/- 0.28 0.043% * 0.3123% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ILE 68 12.23 +/- 0.76 0.019% * 0.2709% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 68 15.67 +/- 0.58 0.004% * 0.1172% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN ILE 68 15.05 +/- 0.80 0.005% * 0.0779% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 68 31.47 +/- 4.09 0.000% * 0.1643% (0.53 0.02 0.02) = 0.000% HB VAL 122 - HN ILE 68 52.39 +/-13.73 0.000% * 0.3116% (1.00 0.02 0.02) = 0.000% Distance limit 5.05 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 = 0.998, support = 6.2, residual support = 111.7: * HG13 ILE 68 - HN ILE 68 2.99 +/- 0.64 65.453% * 98.3059% (1.00 6.20 111.75) = 99.936% kept HG LEU 67 - HN ILE 68 3.68 +/- 0.90 32.888% * 0.1190% (0.37 0.02 34.37) = 0.061% HG13 ILE 100 - HN ILE 68 6.32 +/- 1.10 1.500% * 0.1304% (0.41 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN ILE 68 9.14 +/- 0.31 0.085% * 0.1422% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ILE 68 11.32 +/- 0.57 0.027% * 0.2539% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ILE 68 11.72 +/- 0.75 0.018% * 0.2424% (0.76 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 68 12.58 +/- 0.33 0.014% * 0.3000% (0.94 0.02 0.02) = 0.000% QB ALA 93 - HN ILE 68 14.59 +/- 0.31 0.005% * 0.1304% (0.41 0.02 0.02) = 0.000% HB3 LEU 17 - HN ILE 68 15.79 +/- 0.24 0.003% * 0.0882% (0.28 0.02 0.02) = 0.000% QB ALA 11 - HN ILE 68 17.77 +/- 1.54 0.002% * 0.1544% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ILE 68 16.03 +/- 0.97 0.003% * 0.0628% (0.20 0.02 0.02) = 0.000% QB ALA 37 - HN ILE 68 16.72 +/- 0.30 0.002% * 0.0706% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.276, support = 5.0, residual support = 34.2: * HB2 LEU 67 - HN ILE 68 4.42 +/- 0.07 69.630% * 97.1686% (0.28 5.03 34.37) = 99.564% kept HB2 LEU 74 - HN ILE 68 5.30 +/- 0.36 25.032% * 1.1137% (0.80 0.02 2.22) = 0.410% HB2 LEU 43 - HN ILE 68 8.35 +/- 0.42 1.612% * 0.5220% (0.37 0.02 0.02) = 0.012% HB3 ARG+ 22 - HN ILE 68 7.62 +/- 0.84 3.421% * 0.2436% (0.17 0.02 0.02) = 0.012% HG3 PRO 59 - HN ILE 68 11.24 +/- 0.79 0.285% * 0.2752% (0.20 0.02 0.02) = 0.001% QG2 THR 106 - HN ILE 68 19.50 +/- 2.51 0.021% * 0.6770% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.16, residual support = 47.7: * T HN HIS+ 98 - HN ILE 68 3.16 +/- 0.38 100.000% *100.0000% (0.52 4.16 47.72) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 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 = 2.5, residual support = 11.9: * HD2 PRO 116 - HN ASP- 115 3.82 +/- 0.35 99.999% * 96.7159% (0.52 2.50 11.88) = 100.000% kept HB2 SER 77 - HN ASP- 115 47.31 +/- 9.21 0.000% * 1.1779% (0.78 0.02 0.02) = 0.000% HA GLU- 45 - HN ASP- 115 34.05 +/- 5.48 0.000% * 0.2270% (0.15 0.02 0.02) = 0.000% HD3 PRO 35 - HN ASP- 115 44.53 +/- 6.56 0.000% * 0.6595% (0.44 0.02 0.02) = 0.000% HB THR 96 - HN ASP- 115 44.51 +/- 8.29 0.000% * 0.3275% (0.22 0.02 0.02) = 0.000% HD2 PRO 86 - HN ASP- 115 52.07 +/- 7.53 0.000% * 0.8922% (0.59 0.02 0.02) = 0.000% Distance limit 5.05 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 = 0.112, support = 0.0102, residual support = 0.0102: HA LEU 23 - HN ASP- 115 34.66 +/- 6.57 82.158% * 18.5092% (0.22 0.02 0.02) = 51.122% kept HA ASN 15 - HN ASP- 115 45.22 +/- 7.51 17.842% * 81.4908% (0.96 0.02 0.02) = 48.878% Distance limit 5.18 A violated in 20 structures by 29.48 A, eliminated. Peak unassigned. Peak 466 (2.72, 8.26, 122.13 ppm): 3 chemical-shift based assignments, quality = 0.595, support = 2.29, residual support = 19.1: * O HB3 ASP- 115 - HN ASP- 115 3.36 +/- 0.33 99.995% * 97.9779% (0.59 2.29 19.06) = 100.000% kept HE3 LYS+ 120 - HN ASP- 115 18.40 +/- 1.47 0.005% * 0.7986% (0.55 0.02 0.02) = 0.000% HB3 PHE 21 - HN ASP- 115 36.86 +/- 6.33 0.000% * 1.2236% (0.85 0.02 0.02) = 0.000% Distance limit 5.47 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 = 0.0151, support = 0.0179, residual support = 0.0179: HA GLU- 18 - HN VAL 94 6.88 +/- 0.48 94.821% * 2.7073% (0.02 0.02 0.02) = 89.644% kept HA ASN 15 - HN VAL 94 12.26 +/- 1.58 4.553% * 5.7633% (0.04 0.02 0.02) = 9.163% HA LEU 23 - HN VAL 94 17.62 +/- 0.40 0.371% * 6.0655% (0.04 0.02 0.02) = 0.787% HB THR 39 - HN VAL 94 18.99 +/- 0.46 0.231% * 2.4497% (0.02 0.02 0.02) = 0.197% HA LEU 23 - HN ASP- 115 34.66 +/- 6.57 0.015% * 29.6439% (0.18 0.02 0.02) = 0.156% HA ASN 15 - HN ASP- 115 45.22 +/- 7.51 0.003% * 28.1668% (0.18 0.02 0.02) = 0.028% HB THR 39 - HN ASP- 115 43.11 +/- 6.96 0.004% * 11.9722% (0.07 0.02 0.02) = 0.016% HA GLU- 18 - HN ASP- 115 46.00 +/- 7.08 0.002% * 13.2313% (0.08 0.02 0.02) = 0.010% Distance limit 5.32 A violated in 20 structures by 1.56 A, eliminated. Peak unassigned. Peak 471 (2.84, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 472 (4.36, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 473 (4.47, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.34, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 475 (4.79, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 476 (2.06, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 477 (1.75, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 478 (8.16, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 479 (1.94, 8.34, 121.70 ppm): 30 chemical-shift based assignments, quality = 0.159, support = 2.75, residual support = 11.3: * O HB3 GLU- 109 - HN GLU- 109 3.73 +/- 0.42 92.627% * 79.1064% (0.16 2.75 11.32) = 99.966% kept HB2 LEU 23 - HN VAL 99 6.12 +/- 0.26 5.620% * 0.2756% (0.08 0.02 39.12) = 0.021% HG2 PRO 112 - HN GLU- 109 10.69 +/- 1.96 0.654% * 0.7411% (0.20 0.02 0.02) = 0.007% HB2 PRO 112 - HN GLU- 109 11.47 +/- 1.84 0.327% * 0.5942% (0.16 0.02 0.02) = 0.003% HB ILE 29 - HN VAL 99 9.48 +/- 0.29 0.406% * 0.3720% (0.10 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN VAL 99 11.74 +/- 1.56 0.139% * 0.3720% (0.10 0.02 0.02) = 0.001% HB2 GLU- 75 - HN VAL 99 13.45 +/- 0.30 0.049% * 0.4494% (0.12 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 99 15.24 +/- 1.67 0.027% * 0.4825% (0.13 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 109 21.95 +/- 3.51 0.006% * 2.0485% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 109 21.07 +/- 4.41 0.007% * 1.5795% (0.44 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 109 20.08 +/- 3.36 0.009% * 0.8497% (0.23 0.02 0.02) = 0.000% HB3 GLN 102 - HN VAL 99 12.26 +/- 0.26 0.085% * 0.0853% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 109 20.89 +/- 2.68 0.006% * 0.6379% (0.18 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 109 19.70 +/- 2.50 0.008% * 0.3620% (0.10 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 109 23.21 +/- 3.06 0.002% * 1.1701% (0.32 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 99 18.24 +/- 0.31 0.008% * 0.3535% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN VAL 99 17.90 +/- 1.03 0.009% * 0.1502% (0.04 0.02 0.02) = 0.000% HB2 GLU- 75 - HN GLU- 109 29.05 +/- 2.52 0.001% * 1.9078% (0.53 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 109 30.05 +/- 3.20 0.000% * 1.5795% (0.44 0.02 0.02) = 0.000% HB2 PRO 35 - HN VAL 99 21.70 +/- 0.28 0.003% * 0.2369% (0.07 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 99 22.01 +/- 1.62 0.003% * 0.1827% (0.05 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 109 34.90 +/- 4.80 0.000% * 2.0485% (0.57 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 99 26.91 +/- 3.58 0.002% * 0.1353% (0.04 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 109 35.92 +/- 4.22 0.000% * 1.5008% (0.41 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 99 39.88 +/- 8.92 0.000% * 0.4825% (0.13 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 99 31.78 +/- 5.43 0.001% * 0.1746% (0.05 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 99 32.60 +/- 5.77 0.001% * 0.1400% (0.04 0.02 0.02) = 0.000% HB2 PRO 35 - HN GLU- 109 39.24 +/- 3.23 0.000% * 1.0060% (0.28 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 99 38.52 +/- 8.08 0.000% * 0.2001% (0.06 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 109 42.00 +/- 4.30 0.000% * 0.7757% (0.21 0.02 0.02) = 0.000% Distance limit 4.89 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 = 0.224, support = 1.75, residual support = 6.86: * O HA GLU- 109 - HN GLU- 109 2.79 +/- 0.17 38.037% * 68.9320% (0.37 2.89 11.32) = 60.617% kept O HA LYS+ 108 - HN GLU- 109 2.55 +/- 0.16 61.953% * 27.4973% (0.13 3.35 9.46) = 39.383% HA SER 49 - HN GLU- 109 22.40 +/- 4.91 0.000% * 0.3306% (0.26 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 99 13.41 +/- 0.59 0.003% * 0.0387% (0.03 0.02 0.02) = 0.000% HA SER 49 - HN VAL 99 14.93 +/- 0.35 0.002% * 0.0779% (0.06 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 99 16.15 +/- 0.32 0.001% * 0.1108% (0.09 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 109 24.67 +/- 4.92 0.000% * 0.4705% (0.36 0.02 0.02) = 0.000% HA ALA 42 - HN VAL 99 15.50 +/- 0.28 0.001% * 0.0652% (0.05 0.02 0.02) = 0.000% HA ASP- 82 - HN VAL 99 18.48 +/- 0.34 0.000% * 0.1603% (0.12 0.02 0.02) = 0.000% HA GLU- 10 - HN VAL 99 15.83 +/- 2.06 0.001% * 0.0387% (0.03 0.02 0.02) = 0.000% HA GLU- 12 - HN VAL 99 20.07 +/- 1.43 0.000% * 0.1603% (0.12 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 109 24.48 +/- 4.37 0.000% * 0.1642% (0.13 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 109 28.65 +/- 2.95 0.000% * 0.2768% (0.21 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 99 26.53 +/- 3.07 0.000% * 0.1124% (0.09 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 109 39.80 +/- 4.17 0.000% * 0.6808% (0.53 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 99 25.19 +/- 2.46 0.000% * 0.0387% (0.03 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 109 40.57 +/- 2.84 0.000% * 0.6808% (0.53 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 109 35.50 +/- 4.69 0.000% * 0.1642% (0.13 0.02 0.02) = 0.000% Distance limit 4.57 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 = 0.54, support = 3.51, residual support = 11.3: * HG3 GLU- 109 - HN GLU- 109 2.62 +/- 0.16 99.544% * 93.1879% (0.54 3.51 11.32) = 99.999% kept HG2 PRO 112 - HN GLU- 109 10.69 +/- 1.96 0.092% * 0.5621% (0.57 0.02 0.02) = 0.001% HG3 MET 97 - HN VAL 99 7.20 +/- 0.48 0.274% * 0.1222% (0.12 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 99 10.76 +/- 0.95 0.024% * 0.1312% (0.13 0.02 0.02) = 0.000% HB2 PRO 52 - HN VAL 99 11.25 +/- 0.63 0.018% * 0.1252% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 99 11.25 +/- 0.46 0.017% * 0.1222% (0.12 0.02 0.02) = 0.000% HB2 GLU- 50 - HN VAL 99 11.82 +/- 0.57 0.013% * 0.1298% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 109 18.37 +/- 3.66 0.002% * 0.5188% (0.53 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 109 20.59 +/- 3.06 0.001% * 0.5571% (0.57 0.02 0.02) = 0.000% HG3 GLN 16 - HN VAL 99 13.89 +/- 1.43 0.006% * 0.0644% (0.07 0.02 0.02) = 0.000% HB3 GLU- 45 - HN VAL 99 15.29 +/- 0.42 0.003% * 0.0749% (0.08 0.02 0.02) = 0.000% HG3 GLU- 18 - HN VAL 99 17.35 +/- 0.34 0.001% * 0.1321% (0.13 0.02 0.02) = 0.000% HG3 GLU- 10 - HN VAL 99 16.27 +/- 2.28 0.003% * 0.0594% (0.06 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 109 26.20 +/- 3.86 0.000% * 0.5509% (0.56 0.02 0.02) = 0.000% HB2 PRO 52 - HN GLU- 109 27.19 +/- 3.96 0.000% * 0.5317% (0.54 0.02 0.02) = 0.000% HB3 ASN 15 - HN VAL 99 17.77 +/- 0.90 0.001% * 0.0409% (0.04 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 109 26.09 +/- 3.19 0.000% * 0.3182% (0.32 0.02 0.02) = 0.000% HG3 MET 97 - HN GLU- 109 30.61 +/- 2.55 0.000% * 0.5188% (0.53 0.02 0.02) = 0.000% HG3 GLU- 109 - HN VAL 99 25.85 +/- 3.02 0.000% * 0.1252% (0.13 0.02 0.02) = 0.000% HG3 MET 126 - HN VAL 99 60.71 +/-16.73 0.000% * 0.1106% (0.11 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 99 31.78 +/- 5.43 0.000% * 0.1324% (0.13 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 109 35.50 +/- 5.59 0.000% * 0.2520% (0.26 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 109 38.91 +/- 3.17 0.000% * 0.5608% (0.57 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLU- 109 36.06 +/- 4.06 0.000% * 0.2736% (0.28 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 99 60.77 +/-16.74 0.000% * 0.0295% (0.03 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 109 46.58 +/- 7.28 0.000% * 0.4695% (0.48 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 109 38.36 +/- 3.40 0.000% * 0.1735% (0.18 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 109 46.71 +/- 6.88 0.000% * 0.1251% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 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): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 32 - HN LEU 90 16.73 +/- 1.06 26.259% * 12.9159% (0.87 0.02 0.02) = 39.096% HB3 LYS+ 32 - HN LEU 90 15.16 +/- 1.10 47.467% * 5.5883% (0.37 0.02 0.02) = 30.578% HG LEU 43 - HN LEU 90 19.55 +/- 1.12 10.440% * 8.4299% (0.57 0.02 0.02) = 10.145% HG3 LYS+ 78 - HN LEU 90 21.75 +/- 1.05 5.670% * 12.4370% (0.83 0.02 0.02) = 8.128% HB3 PRO 52 - HN LEU 90 22.91 +/- 1.46 4.105% * 14.3697% (0.96 0.02 0.02) = 6.799% HG LEU 23 - HN LEU 90 23.99 +/- 1.35 3.122% * 6.6756% (0.45 0.02 0.02) = 2.403% HB ILE 68 - HN LEU 90 25.46 +/- 0.97 2.182% * 8.4299% (0.57 0.02 0.02) = 2.120% HG12 ILE 101 - HN LEU 90 30.86 +/- 0.85 0.672% * 7.8339% (0.53 0.02 0.02) = 0.606% HG2 LYS+ 110 - HN LEU 90 48.49 +/- 5.09 0.057% * 14.8898% (1.00 0.02 0.02) = 0.098% HB VAL 122 - HN LEU 90 64.69 +/-13.56 0.028% * 8.4299% (0.57 0.02 0.02) = 0.027% Peak unassigned. Peak 492 (4.29, 7.88, 121.81 ppm): 14 chemical-shift based assignments, quality = 0.756, support = 3.64, residual support = 28.2: * O HA LEU 90 - HN LEU 90 2.86 +/- 0.04 99.715% * 94.7830% (0.76 3.64 28.23) = 99.999% kept HA SER 85 - HN LEU 90 9.12 +/- 1.16 0.146% * 0.3058% (0.44 0.02 0.02) = 0.000% HA VAL 94 - HN LEU 90 10.14 +/- 0.86 0.061% * 0.3320% (0.48 0.02 0.02) = 0.000% HA ALA 93 - HN LEU 90 10.34 +/- 0.56 0.050% * 0.2327% (0.34 0.02 0.02) = 0.000% HA ARG+ 84 - HN LEU 90 11.79 +/- 0.88 0.024% * 0.3058% (0.44 0.02 0.02) = 0.000% HA ASP- 36 - HN LEU 90 17.25 +/- 1.05 0.002% * 0.6582% (0.95 0.02 0.02) = 0.000% HA ILE 29 - HN LEU 90 18.77 +/- 1.02 0.001% * 0.3588% (0.52 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 90 22.84 +/- 1.44 0.000% * 0.3058% (0.44 0.02 0.02) = 0.000% HA GLU- 56 - HN LEU 90 30.57 +/- 2.81 0.000% * 0.1701% (0.25 0.02 0.02) = 0.000% HA THR 106 - HN LEU 90 43.41 +/- 2.12 0.000% * 0.6685% (0.97 0.02 0.02) = 0.000% HA GLU- 64 - HN LEU 90 33.81 +/- 1.02 0.000% * 0.1052% (0.15 0.02 0.02) = 0.000% HA CYS 121 - HN LEU 90 62.23 +/-12.54 0.000% * 0.6760% (0.98 0.02 0.02) = 0.000% HB3 CYS 121 - HN LEU 90 62.12 +/-12.50 0.000% * 0.6296% (0.91 0.02 0.02) = 0.000% HA VAL 122 - HN LEU 90 63.82 +/-13.90 0.000% * 0.4685% (0.68 0.02 0.02) = 0.000% Distance limit 4.90 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 = 2.84, residual support = 9.44: * O HA ASN 89 - HN LEU 90 3.27 +/- 0.44 99.929% * 98.0905% (0.97 2.84 9.44) = 100.000% kept HA GLN 16 - HN LEU 90 13.32 +/- 1.08 0.034% * 0.3164% (0.44 0.02 0.02) = 0.000% HA TYR 83 - HN LEU 90 14.83 +/- 0.99 0.017% * 0.5895% (0.83 0.02 0.02) = 0.000% HA PRO 35 - HN LEU 90 14.70 +/- 1.23 0.019% * 0.4281% (0.60 0.02 0.02) = 0.000% HA VAL 99 - HN LEU 90 24.95 +/- 0.84 0.001% * 0.2178% (0.31 0.02 0.02) = 0.000% HA THR 61 - HN LEU 90 31.78 +/- 0.98 0.000% * 0.1397% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 90 61.17 +/-12.99 0.000% * 0.2178% (0.31 0.02 0.02) = 0.000% Distance limit 5.15 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 = 0.638, support = 3.14, residual support = 9.42: HN ASN 89 - HN LEU 90 3.22 +/- 1.05 79.079% * 97.9113% (0.64 3.15 9.44) = 99.775% kept * T HN ALA 91 - HN LEU 90 4.53 +/- 0.07 20.918% * 0.8335% (0.86 0.02 28.19) = 0.225% HN ASP- 28 - HN LEU 90 19.93 +/- 1.06 0.002% * 0.9274% (0.95 0.02 0.02) = 0.000% HN VAL 99 - HN LEU 90 23.88 +/- 0.84 0.001% * 0.3278% (0.34 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.30 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 = 3.11, residual support = 28.2: * QD1 LEU 90 - HN LEU 90 3.79 +/- 0.45 64.868% * 97.8680% (0.86 3.12 28.23) = 99.921% kept QG2 VAL 87 - HN LEU 90 4.40 +/- 1.04 34.463% * 0.1433% (0.20 0.02 0.02) = 0.078% QG2 VAL 13 - HN LEU 90 11.00 +/- 3.17 0.640% * 0.1268% (0.17 0.02 0.02) = 0.001% QG1 VAL 80 - HN LEU 90 15.06 +/- 1.41 0.020% * 0.3525% (0.48 0.02 0.02) = 0.000% QG2 VAL 40 - HN LEU 90 18.36 +/- 0.83 0.005% * 0.1433% (0.20 0.02 0.02) = 0.000% QG2 ILE 100 - HN LEU 90 25.46 +/- 0.78 0.001% * 0.6495% (0.89 0.02 0.02) = 0.000% QG1 VAL 47 - HN LEU 90 20.90 +/- 1.22 0.002% * 0.1117% (0.15 0.02 0.02) = 0.000% QG2 VAL 125 - HN LEU 90 58.37 +/-13.56 0.000% * 0.6049% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.756, support = 3.24, residual support = 9.44: * HB3 ASN 89 - HN LEU 90 3.01 +/- 0.86 99.994% * 97.1433% (0.76 3.24 9.44) = 100.000% kept HE3 LYS+ 32 - HN LEU 90 18.12 +/- 1.02 0.006% * 0.7773% (0.98 0.02 0.02) = 0.000% HA2 GLY 58 - HN LEU 90 31.41 +/- 1.49 0.000% * 0.7825% (0.99 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN LEU 90 48.97 +/- 5.25 0.000% * 0.7033% (0.89 0.02 0.02) = 0.000% HB2 ASN 119 - HN LEU 90 59.36 +/-10.75 0.000% * 0.3516% (0.44 0.02 0.02) = 0.000% HB3 ASN 119 - HN LEU 90 60.36 +/-11.10 0.000% * 0.2420% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.813, support = 0.0188, residual support = 0.0188: HA GLU- 18 - HN LEU 90 9.14 +/- 1.02 80.745% * 29.8544% (0.87 0.02 0.02) = 93.816% kept HA ASN 15 - HN LEU 90 12.15 +/- 1.63 18.762% * 7.6624% (0.22 0.02 0.02) = 5.595% HB THR 39 - HN LEU 90 23.61 +/- 0.91 0.302% * 28.7476% (0.83 0.02 0.02) = 0.338% HA LEU 23 - HN LEU 90 25.22 +/- 0.94 0.191% * 33.7356% (0.98 0.02 0.02) = 0.250% Distance limit 5.50 A violated in 20 structures by 3.64 A, eliminated. Peak unassigned. Peak 500 (2.11, 9.30, 121.49 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 4.88, residual support = 28.8: * HB2 ASP- 28 - HN ILE 29 2.87 +/- 0.45 99.897% * 91.3016% (0.34 4.88 28.84) = 99.999% kept HB3 LEU 43 - HN ILE 29 10.23 +/- 0.74 0.073% * 1.0593% (0.96 0.02 0.02) = 0.001% HB2 GLU- 56 - HN ILE 29 14.92 +/- 1.13 0.008% * 1.0759% (0.98 0.02 0.02) = 0.000% HB VAL 65 - HN ILE 29 13.89 +/- 0.41 0.011% * 0.6658% (0.61 0.02 0.02) = 0.000% HG2 GLU- 45 - HN ILE 29 15.87 +/- 1.06 0.006% * 0.7101% (0.65 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ILE 29 17.10 +/- 0.45 0.003% * 1.0394% (0.95 0.02 0.02) = 0.000% HB VAL 87 - HN ILE 29 19.69 +/- 0.96 0.001% * 1.0880% (0.99 0.02 0.02) = 0.000% HB VAL 105 - HN ILE 29 24.44 +/- 2.42 0.000% * 0.9169% (0.83 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 29 34.61 +/- 5.25 0.000% * 0.9499% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ILE 29 32.66 +/- 4.29 0.000% * 0.2444% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ILE 29 33.64 +/- 4.83 0.000% * 0.1922% (0.17 0.02 0.02) = 0.000% HB2 MET 118 - HN ILE 29 44.05 +/-10.05 0.000% * 0.4513% (0.41 0.02 0.02) = 0.000% HB VAL 125 - HN ILE 29 58.20 +/-14.98 0.000% * 0.3052% (0.28 0.02 0.02) = 0.000% Distance limit 5.49 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 = 0.533, support = 2.91, residual support = 35.0: * HG13 ILE 29 - HN ILE 29 3.55 +/- 0.49 34.269% * 53.3722% (1.00 5.46 65.51) = 53.355% kept HG12 ILE 29 - HN ILE 29 3.54 +/- 0.52 35.008% * 45.5771% (0.94 4.93 65.51) = 46.545% HG LEU 17 - HN ILE 29 3.42 +/- 0.14 29.594% * 0.1107% (0.57 0.02 38.94) = 0.096% HB ILE 19 - HN ILE 29 5.93 +/- 0.19 1.087% * 0.1029% (0.53 0.02 0.02) = 0.003% QG2 THR 24 - HN ILE 29 11.10 +/- 0.24 0.025% * 0.1917% (0.98 0.02 0.02) = 0.000% QB ALA 42 - HN ILE 29 12.50 +/- 0.36 0.012% * 0.1850% (0.94 0.02 0.02) = 0.000% HB3 LEU 90 - HN ILE 29 17.62 +/- 1.22 0.002% * 0.1917% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ILE 29 19.95 +/- 0.58 0.001% * 0.1420% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ILE 29 19.77 +/- 0.90 0.001% * 0.1265% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.725, support = 2.56, residual support = 38.9: QD1 LEU 17 - HN ILE 29 1.96 +/- 0.09 97.039% * 93.7948% (0.73 2.56 38.94) = 99.968% kept * QG2 ILE 29 - HN ILE 29 3.54 +/- 0.03 2.833% * 0.9986% (0.99 0.02 65.51) = 0.031% QG2 VAL 99 - HN ILE 29 6.00 +/- 0.19 0.124% * 0.7316% (0.73 0.02 0.02) = 0.001% QG2 VAL 80 - HN ILE 29 11.51 +/- 0.36 0.002% * 0.2512% (0.25 0.02 0.02) = 0.000% QG2 VAL 62 - HN ILE 29 14.78 +/- 0.49 0.001% * 0.9986% (0.99 0.02 0.02) = 0.000% QG2 VAL 73 - HN ILE 29 15.66 +/- 0.72 0.000% * 1.0053% (1.00 0.02 0.02) = 0.000% HG12 ILE 68 - HN ILE 29 15.44 +/- 0.28 0.000% * 0.4142% (0.41 0.02 0.02) = 0.000% QG1 VAL 105 - HN ILE 29 19.02 +/- 2.22 0.000% * 0.7700% (0.76 0.02 0.02) = 0.000% QG2 VAL 105 - HN ILE 29 20.32 +/- 2.26 0.000% * 0.6921% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 29 32.92 +/- 4.46 0.000% * 0.3437% (0.34 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.33 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 = 0.725, support = 2.0, residual support = 38.0: * T HN PHE 21 - HN ILE 29 2.74 +/- 0.16 95.455% * 97.7347% (0.73 2.00 37.99) = 99.986% kept HN LEU 17 - HN ILE 29 4.71 +/- 0.17 3.964% * 0.2357% (0.17 0.02 38.94) = 0.010% HN ARG+ 22 - HN ILE 29 6.51 +/- 0.08 0.548% * 0.7081% (0.53 0.02 0.02) = 0.004% HN THR 96 - HN ILE 29 10.43 +/- 0.29 0.032% * 0.8163% (0.61 0.02 0.02) = 0.000% HN GLN 102 - HN ILE 29 17.37 +/- 0.21 0.002% * 0.5051% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.58, residual support = 38.0: * HB2 PHE 21 - HN ILE 29 2.87 +/- 0.32 99.990% * 98.7902% (0.87 2.58 37.99) = 100.000% kept HE3 LYS+ 55 - HN ILE 29 14.33 +/- 1.41 0.010% * 0.2455% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 113 - HN ILE 29 35.84 +/- 6.33 0.000% * 0.4998% (0.57 0.02 0.02) = 0.000% HE2 LYS+ 117 - HN ILE 29 43.39 +/- 9.18 0.000% * 0.4645% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.479, support = 0.0135, residual support = 1.42: * HB3 LYS+ 20 - HN VAL 94 7.88 +/- 0.44 58.060% * 14.3530% (0.71 0.02 2.10) = 67.374% kept QB ALA 11 - HN VAL 94 12.26 +/- 2.60 11.239% * 14.8395% (0.74 0.02 0.02) = 13.484% HD3 LYS+ 20 - HN VAL 94 9.43 +/- 0.94 21.635% * 5.6442% (0.28 0.02 2.10) = 9.872% HB3 LEU 17 - HN VAL 94 11.96 +/- 0.50 4.860% * 11.3660% (0.56 0.02 0.02) = 4.466% HG2 LYS+ 78 - HN VAL 94 14.41 +/- 1.27 1.937% * 16.5098% (0.82 0.02 0.02) = 2.586% QG2 THR 39 - HN VAL 94 16.22 +/- 0.42 0.778% * 15.2744% (0.76 0.02 0.02) = 0.960% HG3 LYS+ 81 - HN VAL 94 15.64 +/- 0.77 1.008% * 9.3679% (0.46 0.02 0.02) = 0.763% HG13 ILE 68 - HN VAL 94 17.58 +/- 0.52 0.483% * 12.6453% (0.63 0.02 0.02) = 0.494% Distance limit 5.21 A violated in 20 structures by 2.67 A, eliminated. Peak unassigned. Peak 507 (4.27, 8.21, 121.57 ppm): 19 chemical-shift based assignments, quality = 0.792, support = 4.39, residual support = 76.5: * O HA VAL 94 - HN VAL 94 2.94 +/- 0.00 99.210% * 94.8599% (0.79 4.39 76.48) = 99.997% kept HA SER 85 - HN VAL 94 7.61 +/- 0.41 0.346% * 0.4387% (0.80 0.02 0.02) = 0.002% HA ARG+ 84 - HN VAL 94 7.96 +/- 0.62 0.282% * 0.4387% (0.80 0.02 0.02) = 0.001% HA LEU 90 - HN VAL 94 8.93 +/- 0.29 0.129% * 0.3421% (0.63 0.02 0.02) = 0.000% HA ALA 11 - HN VAL 94 14.70 +/- 2.76 0.024% * 0.2007% (0.37 0.02 0.02) = 0.000% HA ASP- 36 - HN VAL 94 15.45 +/- 0.70 0.005% * 0.0996% (0.18 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 94 19.82 +/- 0.80 0.001% * 0.4387% (0.80 0.02 0.02) = 0.000% HA GLU- 75 - HN VAL 94 19.36 +/- 0.45 0.001% * 0.3882% (0.71 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 94 21.65 +/- 0.63 0.001% * 0.2355% (0.43 0.02 0.02) = 0.000% HA GLU- 56 - HN VAL 94 26.01 +/- 1.54 0.000% * 0.4387% (0.80 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 94 26.50 +/- 0.31 0.000% * 0.4014% (0.74 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 94 23.76 +/- 0.48 0.000% * 0.0874% (0.16 0.02 0.02) = 0.000% HA PRO 59 - HN VAL 94 25.92 +/- 0.60 0.000% * 0.1116% (0.20 0.02 0.02) = 0.000% HA GLU- 107 - HN VAL 94 38.20 +/- 2.99 0.000% * 0.2534% (0.46 0.02 0.02) = 0.000% HA THR 106 - HN VAL 94 36.20 +/- 2.05 0.000% * 0.2007% (0.37 0.02 0.02) = 0.000% HA VAL 122 - HN VAL 94 60.32 +/-14.98 0.000% * 0.3739% (0.69 0.02 0.02) = 0.000% HB3 CYS 121 - HN VAL 94 58.63 +/-13.50 0.000% * 0.2534% (0.46 0.02 0.02) = 0.000% HA ASN 119 - HN VAL 94 56.00 +/-12.24 0.000% * 0.2534% (0.46 0.02 0.02) = 0.000% HA CYS 121 - HN VAL 94 58.74 +/-13.44 0.000% * 0.1840% (0.34 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.308, support = 4.73, residual support = 76.5: * QG1 VAL 94 - HN VAL 94 2.68 +/- 0.34 99.724% * 96.2403% (0.31 4.73 76.48) = 99.998% kept QD2 LEU 90 - HN VAL 94 9.20 +/- 1.07 0.102% * 0.7881% (0.60 0.02 0.02) = 0.001% QD2 LEU 17 - HN VAL 94 8.77 +/- 0.30 0.098% * 0.6583% (0.50 0.02 0.02) = 0.001% QD2 LEU 67 - HN VAL 94 12.04 +/- 0.33 0.015% * 1.0267% (0.78 0.02 0.02) = 0.000% QG1 VAL 13 - HN VAL 94 12.99 +/- 2.93 0.053% * 0.1901% (0.14 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 94 15.81 +/- 0.72 0.003% * 0.9065% (0.69 0.02 0.02) = 0.000% QD1 ILE 29 - HN VAL 94 13.84 +/- 0.29 0.006% * 0.1901% (0.14 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 509 (8.21, 8.21, 121.57 ppm): 1 diagonal assignment: * HN VAL 94 - HN VAL 94 (0.69) kept Peak 510 (1.80, 8.21, 121.57 ppm): 12 chemical-shift based assignments, quality = 0.139, support = 0.0104, residual support = 0.0104: HB3 GLU- 18 - HN VAL 94 8.86 +/- 0.70 57.068% * 4.5255% (0.27 0.02 0.02) = 51.839% kept HB2 ARG+ 84 - HN VAL 94 10.12 +/- 0.56 25.761% * 5.5029% (0.33 0.02 0.02) = 28.455% HG2 ARG+ 84 - HN VAL 94 11.22 +/- 0.83 14.399% * 5.0014% (0.30 0.02 0.02) = 14.456% HG2 PRO 31 - HN VAL 94 16.62 +/- 0.58 1.344% * 11.2054% (0.66 0.02 0.02) = 3.023% HD3 LYS+ 72 - HN VAL 94 17.69 +/- 1.07 1.044% * 7.1369% (0.42 0.02 0.02) = 1.496% HG3 ARG+ 53 - HN VAL 94 22.34 +/- 1.14 0.248% * 8.3011% (0.49 0.02 0.02) = 0.413% HB3 LYS+ 63 - HN VAL 94 29.02 +/- 0.63 0.049% * 14.6298% (0.87 0.02 0.02) = 0.144% HG3 LYS+ 63 - HN VAL 94 28.40 +/- 0.82 0.055% * 10.6470% (0.63 0.02 0.02) = 0.117% HB3 LYS+ 108 - HN VAL 94 39.82 +/- 3.48 0.009% * 14.6298% (0.87 0.02 0.02) = 0.026% HB2 GLU- 109 - HN VAL 94 40.19 +/- 3.80 0.010% * 8.8932% (0.53 0.02 0.02) = 0.019% HG3 LYS+ 108 - HN VAL 94 39.90 +/- 3.50 0.009% * 5.0014% (0.30 0.02 0.02) = 0.009% HD3 LYS+ 117 - HN VAL 94 52.39 +/-10.72 0.004% * 4.5255% (0.27 0.02 0.02) = 0.004% Distance limit 5.10 A violated in 20 structures by 3.76 A, eliminated. Peak unassigned. 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 = 0.546, support = 0.0136, residual support = 1.43: HB3 LYS+ 20 - HN VAL 94 7.88 +/- 0.44 57.476% * 11.7532% (0.80 0.02 2.10) = 68.100% kept QB ALA 11 - HN VAL 94 12.26 +/- 2.60 11.181% * 12.0977% (0.83 0.02 0.02) = 13.636% HD3 LYS+ 20 - HN VAL 94 9.43 +/- 0.94 21.431% * 4.0449% (0.28 0.02 2.10) = 8.739% HB3 LEU 17 - HN VAL 94 11.96 +/- 0.50 4.808% * 9.5164% (0.65 0.02 0.02) = 4.613% HG2 LYS+ 78 - HN VAL 94 14.41 +/- 1.27 1.913% * 12.9893% (0.89 0.02 0.02) = 2.506% QG2 THR 39 - HN VAL 94 16.22 +/- 0.42 0.769% * 11.7532% (0.80 0.02 0.02) = 0.911% HG3 LYS+ 81 - HN VAL 94 15.64 +/- 0.77 0.996% * 7.9487% (0.54 0.02 0.02) = 0.798% HG13 ILE 68 - HN VAL 94 17.58 +/- 0.52 0.478% * 9.5164% (0.65 0.02 0.02) = 0.458% HG13 ILE 68 - HN VAL 105 16.98 +/- 0.78 0.619% * 2.4359% (0.17 0.02 0.02) = 0.152% QG2 THR 39 - HN VAL 105 22.78 +/- 0.84 0.100% * 3.0085% (0.21 0.02 0.02) = 0.030% HB3 LYS+ 20 - HN VAL 105 25.01 +/- 1.24 0.059% * 3.0085% (0.21 0.02 0.02) = 0.018% QB ALA 11 - HN VAL 105 26.98 +/- 2.49 0.041% * 3.0967% (0.21 0.02 0.02) = 0.013% HG2 LYS+ 78 - HN VAL 105 28.07 +/- 1.25 0.030% * 3.3249% (0.23 0.02 0.02) = 0.010% HB3 LEU 17 - HN VAL 105 28.04 +/- 2.08 0.030% * 2.4359% (0.17 0.02 0.02) = 0.007% HD3 LYS+ 20 - HN VAL 105 25.49 +/- 1.83 0.055% * 1.0354% (0.07 0.02 0.02) = 0.006% HG3 LYS+ 81 - HN VAL 105 31.44 +/- 1.59 0.015% * 2.0347% (0.14 0.02 0.02) = 0.003% Reference assignment not found: QB ALA 93 - HN VAL 94 Distance limit 5.17 A violated in 20 structures by 2.72 A, eliminated. Peak unassigned. Peak 518 (1.84, 8.21, 121.46 ppm): 26 chemical-shift based assignments, quality = 0.534, support = 4.39, residual support = 76.4: * O HB VAL 94 - HN VAL 94 2.74 +/- 0.49 69.187% * 94.7084% (0.53 4.39 76.48) = 99.930% kept O HB2 PRO 104 - HN VAL 105 3.34 +/- 0.58 30.564% * 0.1491% (0.18 0.02 10.33) = 0.070% HB3 LYS+ 60 - HN VAL 105 9.79 +/- 2.68 0.130% * 0.1587% (0.20 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 105 11.18 +/- 2.17 0.029% * 0.1248% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN VAL 94 10.41 +/- 0.70 0.027% * 0.1168% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 105 12.57 +/- 0.68 0.009% * 0.1685% (0.21 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 105 12.63 +/- 2.76 0.014% * 0.1043% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN VAL 105 10.71 +/- 1.51 0.032% * 0.0429% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN VAL 94 15.75 +/- 0.73 0.002% * 0.5979% (0.74 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 94 21.97 +/- 0.39 0.000% * 0.6534% (0.81 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN VAL 94 17.69 +/- 1.07 0.001% * 0.1029% (0.13 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 94 24.32 +/- 0.52 0.000% * 0.4841% (0.60 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 94 23.81 +/- 0.46 0.000% * 0.4043% (0.50 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 94 19.25 +/- 0.86 0.001% * 0.1029% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 105 18.01 +/- 2.84 0.001% * 0.0265% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN VAL 94 29.49 +/- 0.92 0.000% * 0.6154% (0.76 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 105 19.60 +/- 3.70 0.001% * 0.0286% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN VAL 105 24.32 +/- 1.28 0.000% * 0.1542% (0.19 0.02 0.02) = 0.000% HB2 PRO 104 - HN VAL 94 33.14 +/- 0.78 0.000% * 0.5783% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 105 30.68 +/- 7.49 0.000% * 0.0478% (0.06 0.02 0.02) = 0.000% HB VAL 94 - HN VAL 105 30.88 +/- 1.21 0.000% * 0.1112% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN VAL 105 25.82 +/- 1.59 0.000% * 0.0265% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN VAL 94 39.90 +/- 3.50 0.000% * 0.1662% (0.21 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN VAL 105 30.09 +/- 1.58 0.000% * 0.0301% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 94 44.57 +/- 6.32 0.000% * 0.1108% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 94 52.39 +/-10.72 0.000% * 0.1854% (0.23 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.776, support = 4.73, residual support = 76.5: * QG1 VAL 94 - HN VAL 94 2.68 +/- 0.34 99.667% * 96.8568% (0.78 4.73 76.48) = 99.999% kept QD2 LEU 17 - HN VAL 94 8.77 +/- 0.30 0.098% * 0.3057% (0.58 0.02 0.02) = 0.000% QD2 LEU 90 - HN VAL 94 9.20 +/- 1.07 0.102% * 0.2486% (0.47 0.02 0.02) = 0.000% QG1 VAL 13 - HN VAL 94 12.99 +/- 2.93 0.052% * 0.4715% (0.89 0.02 0.02) = 0.000% QG2 VAL 13 - HN VAL 94 12.30 +/- 2.76 0.054% * 0.3432% (0.65 0.02 0.02) = 0.000% QD1 ILE 29 - HN VAL 94 13.84 +/- 0.29 0.006% * 0.4715% (0.89 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 94 12.04 +/- 0.33 0.015% * 0.1314% (0.25 0.02 0.02) = 0.000% QD1 ILE 29 - HN VAL 105 17.24 +/- 1.94 0.002% * 0.1207% (0.23 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 105 16.88 +/- 0.78 0.002% * 0.0336% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 105 31.21 +/- 7.31 0.000% * 0.1144% (0.22 0.02 0.02) = 0.000% QD2 LEU 17 - HN VAL 105 21.75 +/- 1.45 0.000% * 0.0783% (0.15 0.02 0.02) = 0.000% QG1 VAL 94 - HN VAL 105 26.86 +/- 1.04 0.000% * 0.1049% (0.20 0.02 0.02) = 0.000% QG1 VAL 13 - HN VAL 105 30.73 +/- 1.87 0.000% * 0.1207% (0.23 0.02 0.02) = 0.000% QG2 VAL 13 - HN VAL 105 29.41 +/- 1.97 0.000% * 0.0878% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 94 52.92 +/-10.76 0.000% * 0.4471% (0.85 0.02 0.02) = 0.000% QD2 LEU 90 - HN VAL 105 33.50 +/- 1.72 0.000% * 0.0636% (0.12 0.02 0.02) = 0.000% Distance limit 4.85 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) Peak 521 (4.34, 8.21, 121.46 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 3.64, residual support = 15.5: * O HA ALA 93 - HN VAL 94 2.20 +/- 0.00 99.996% * 98.4484% (0.25 3.64 15.51) = 100.000% kept HA ILE 29 - HN VAL 94 15.17 +/- 0.37 0.001% * 0.3000% (0.14 0.02 0.02) = 0.000% HB THR 61 - HN VAL 105 13.48 +/- 1.82 0.003% * 0.0872% (0.04 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 17.55 +/- 1.05 0.000% * 0.4848% (0.22 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 20.31 +/- 2.52 0.000% * 0.1241% (0.06 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 105 22.69 +/- 2.34 0.000% * 0.0768% (0.04 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 28.38 +/- 0.49 0.000% * 0.3405% (0.16 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 105 34.44 +/- 1.01 0.000% * 0.1384% (0.06 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.0791, support = 0.0143, residual support = 0.0143: HA ALA 103 - HN VAL 105 6.07 +/- 0.39 94.955% * 4.3361% (0.11 0.02 0.02) = 71.495% kept HA LEU 17 - HN VAL 94 10.23 +/- 0.57 4.503% * 34.7434% (0.89 0.02 0.02) = 27.164% HA LYS+ 78 - HN VAL 94 16.27 +/- 0.79 0.287% * 21.9330% (0.56 0.02 0.02) = 1.092% HA LYS+ 72 - HN VAL 94 17.39 +/- 0.64 0.189% * 5.9774% (0.15 0.02 0.02) = 0.197% HA ALA 103 - HN VAL 94 30.22 +/- 0.58 0.007% * 17.3685% (0.44 0.02 0.02) = 0.020% HA LEU 17 - HN VAL 105 29.94 +/- 1.90 0.008% * 8.6738% (0.22 0.02 0.02) = 0.011% HA LYS+ 72 - HN VAL 105 22.71 +/- 1.58 0.042% * 1.4923% (0.04 0.02 0.02) = 0.011% HA LYS+ 78 - HN VAL 105 28.38 +/- 1.12 0.010% * 5.4756% (0.14 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 18 structures by 0.58 A, eliminated. Peak unassigned. Peak 523 (2.88, 8.22, 121.46 ppm): 6 chemical-shift based assignments, quality = 0.0469, support = 0.0101, residual support = 0.0101: HB3 ASN 57 - HN VAL 105 11.46 +/- 4.01 67.868% * 8.9446% (0.09 0.02 0.02) = 50.682% kept HE3 LYS+ 81 - HN VAL 94 16.44 +/- 1.15 10.675% * 29.4644% (0.31 0.02 0.02) = 26.258% HB2 HIS+ 98 - HN VAL 94 14.93 +/- 0.73 16.302% * 14.7295% (0.15 0.02 0.02) = 20.047% HB3 ASN 57 - HN VAL 94 27.41 +/- 1.87 0.515% * 35.8284% (0.37 0.02 0.02) = 1.542% HB2 HIS+ 98 - HN VAL 105 18.83 +/- 0.87 4.487% * 3.6772% (0.04 0.02 0.02) = 1.378% HE3 LYS+ 81 - HN VAL 105 32.55 +/- 1.24 0.153% * 7.3559% (0.08 0.02 0.02) = 0.094% Distance limit 5.50 A violated in 19 structures by 5.98 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 = 0.484, support = 1.58, residual support = 19.3: HA ALA 33 - HN LYS+ 32 4.37 +/- 0.02 99.812% * 93.9948% (0.48 1.58 19.31) = 99.997% kept HA MET 97 - HN LYS+ 32 14.14 +/- 0.23 0.088% * 1.5825% (0.64 0.02 0.02) = 0.001% HA HIS+ 98 - HN LYS+ 32 15.19 +/- 0.32 0.057% * 2.3140% (0.94 0.02 0.02) = 0.001% HA SER 69 - HN LYS+ 32 16.50 +/- 0.34 0.035% * 0.4284% (0.17 0.02 0.02) = 0.000% HA ILE 101 - HN LYS+ 32 20.81 +/- 0.25 0.009% * 1.6803% (0.68 0.02 0.02) = 0.000% Reference assignment not found: HA PRO 31 - HN LYS+ 32 Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 527 (1.98, 8.82, 121.40 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 PRO 86 - HN LYS+ 32 14.45 +/- 1.10 11.510% * 14.5036% (0.99 0.02 0.02) = 35.221% HB2 HIS+ 14 - HN LYS+ 32 10.78 +/- 2.99 53.058% * 2.5627% (0.17 0.02 0.02) = 28.687% HB2 PRO 35 - HN LYS+ 32 12.71 +/- 0.17 20.472% * 3.6488% (0.25 0.02 0.02) = 15.760% HB VAL 13 - HN LYS+ 32 13.53 +/- 2.16 12.355% * 4.9915% (0.34 0.02 0.02) = 13.011% HB3 GLU- 56 - HN LYS+ 32 19.84 +/- 1.85 1.621% * 14.3434% (0.98 0.02 0.02) = 4.906% HB VAL 73 - HN LYS+ 32 22.44 +/- 0.68 0.640% * 12.6932% (0.86 0.02 0.02) = 1.713% HG3 PRO 104 - HN LYS+ 32 30.44 +/- 1.60 0.120% * 13.5081% (0.92 0.02 0.02) = 0.341% HB2 LYS+ 108 - HN LYS+ 32 34.71 +/- 3.82 0.056% * 13.1234% (0.89 0.02 0.02) = 0.156% HB3 GLU- 109 - HN LYS+ 32 34.85 +/- 4.06 0.072% * 6.5605% (0.45 0.02 0.02) = 0.100% HG2 PRO 112 - HN LYS+ 32 38.46 +/- 5.34 0.048% * 6.9857% (0.48 0.02 0.02) = 0.071% HG3 PRO 116 - HN LYS+ 32 43.68 +/- 7.75 0.023% * 4.5165% (0.31 0.02 0.02) = 0.021% HB3 MET 118 - HN LYS+ 32 48.09 +/-10.01 0.024% * 2.5627% (0.17 0.02 0.02) = 0.013% Reference assignment not found: HB2 GLU- 18 - HN LYS+ 32 Peak unassigned. Peak 528 (1.58, 8.82, 121.40 ppm): 12 chemical-shift based assignments, quality = 0.513, support = 2.05, residual support = 22.1: * O HB3 LYS+ 32 - HN LYS+ 32 3.88 +/- 0.05 38.873% * 68.3289% (0.76 3.04 32.77) = 67.493% kept HG LEU 17 - HN LYS+ 32 3.80 +/- 0.12 44.061% * 28.9536% (0.86 1.14 2.01) = 32.416% HD3 LYS+ 32 - HN LYS+ 32 4.63 +/- 0.26 14.078% * 0.1634% (0.28 0.02 32.77) = 0.058% HB ILE 19 - HN LYS+ 32 6.41 +/- 0.39 2.031% * 0.5270% (0.89 0.02 2.00) = 0.027% HG12 ILE 29 - HN LYS+ 32 8.29 +/- 0.32 0.415% * 0.2634% (0.45 0.02 0.02) = 0.003% HG13 ILE 29 - HN LYS+ 32 8.30 +/- 0.29 0.412% * 0.1634% (0.28 0.02 0.02) = 0.002% QB ALA 42 - HN LYS+ 32 11.51 +/- 0.28 0.057% * 0.2634% (0.45 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 32 14.03 +/- 1.29 0.021% * 0.2205% (0.37 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 32 12.18 +/- 0.53 0.041% * 0.1029% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LYS+ 32 17.37 +/- 0.87 0.005% * 0.4267% (0.72 0.02 0.02) = 0.000% QG2 THR 24 - HN LYS+ 32 16.79 +/- 0.28 0.006% * 0.1163% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LYS+ 32 23.22 +/- 0.71 0.001% * 0.4705% (0.80 0.02 0.02) = 0.000% Distance limit 5.30 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 = 3.16, residual support = 32.8: * O HA LYS+ 32 - HN LYS+ 32 2.81 +/- 0.00 99.961% * 94.5884% (0.48 3.16 32.77) = 100.000% kept HA GLU- 50 - HN LYS+ 32 10.49 +/- 0.30 0.037% * 1.1357% (0.92 0.02 0.02) = 0.000% HA ILE 100 - HN LYS+ 32 19.47 +/- 0.27 0.001% * 1.0672% (0.86 0.02 0.02) = 0.000% HA GLN 102 - HN LYS+ 32 24.97 +/- 0.24 0.000% * 1.0672% (0.86 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 32 21.02 +/- 0.49 0.001% * 0.1898% (0.15 0.02 0.02) = 0.000% HA MET 118 - HN LYS+ 32 47.38 +/- 9.10 0.000% * 0.9402% (0.76 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 32 62.90 +/-14.46 0.000% * 0.8451% (0.68 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 32 37.15 +/- 4.11 0.000% * 0.1665% (0.13 0.02 0.02) = 0.000% Distance limit 5.42 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 = 0.333, support = 0.0163, residual support = 1.61: HA2 GLY 30 - HN LYS+ 32 5.64 +/- 0.15 88.448% * 24.1688% (0.41 0.02 1.97) = 81.486% kept * HA LYS+ 20 - HN LYS+ 32 7.98 +/- 0.20 11.235% * 42.6894% (0.72 0.02 0.02) = 18.283% HA THR 39 - HN LYS+ 32 14.76 +/- 0.26 0.276% * 20.0533% (0.34 0.02 0.02) = 0.211% HA THR 61 - HN LYS+ 32 20.35 +/- 0.38 0.041% * 13.0884% (0.22 0.02 0.02) = 0.020% Reference assignment eliminated. Distance limit 5.50 A violated in 13 structures by 0.16 A, eliminated. Peak unassigned. Peak 531 (8.96, 8.82, 121.40 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 0.813, residual support = 1.15: * T HN ILE 19 - HN LYS+ 32 4.84 +/- 0.11 62.459% * 41.9431% (0.60 1.41 2.00) = 57.435% kept T HN LEU 17 - HN LYS+ 32 5.35 +/- 0.21 35.171% * 55.1600% (1.00 1.13 2.01) = 42.533% HN PHE 21 - HN LYS+ 32 8.82 +/- 0.11 1.703% * 0.5535% (0.56 0.02 0.02) = 0.021% HN MET 97 - HN LYS+ 32 11.70 +/- 0.34 0.318% * 0.9248% (0.94 0.02 0.02) = 0.006% HN ARG+ 22 - HN LYS+ 32 12.83 +/- 0.07 0.179% * 0.7471% (0.76 0.02 0.02) = 0.003% T HN THR 96 - HN LYS+ 32 13.01 +/- 0.45 0.170% * 0.6715% (0.68 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 532 (7.31, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.405, support = 2.02, residual support = 15.6: * QE PHE 34 - HN LYS+ 32 4.72 +/- 0.19 64.096% * 91.1324% (0.41 2.04 15.70) = 99.084% kept QD PHE 34 - HN LYS+ 32 5.67 +/- 0.22 21.394% * 1.8831% (0.86 0.02 15.70) = 0.683% HZ PHE 34 - HN LYS+ 32 6.17 +/- 0.40 13.741% * 0.8925% (0.41 0.02 15.70) = 0.208% HN ARG+ 84 - HN LYS+ 32 11.07 +/- 0.58 0.426% * 2.0535% (0.94 0.02 0.02) = 0.015% HN VAL 47 - HN LYS+ 32 12.22 +/- 0.42 0.224% * 2.0039% (0.92 0.02 0.02) = 0.008% HN ILE 48 - HN LYS+ 32 14.32 +/- 0.39 0.085% * 1.1421% (0.52 0.02 0.02) = 0.002% HZ2 TRP 51 - HN LYS+ 32 16.62 +/- 0.29 0.034% * 0.8925% (0.41 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 535 (0.94, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.359, support = 3.66, residual support = 34.8: * QG2 VAL 99 - HN VAL 99 2.09 +/- 0.19 99.899% * 91.8680% (0.36 3.66 34.84) = 99.999% kept HG12 ILE 68 - HN VAL 99 7.58 +/- 0.23 0.050% * 0.7691% (0.55 0.02 0.57) = 0.000% QD1 LEU 17 - HN VAL 99 9.17 +/- 0.21 0.016% * 1.0591% (0.76 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 99 9.40 +/- 1.04 0.016% * 0.9712% (0.70 0.02 0.02) = 0.000% QG2 ILE 29 - HN VAL 99 9.54 +/- 0.26 0.013% * 0.9352% (0.67 0.02 0.02) = 0.000% QG2 VAL 62 - HN VAL 99 12.68 +/- 0.44 0.002% * 1.0591% (0.76 0.02 0.02) = 0.000% QG1 VAL 105 - HN VAL 99 14.32 +/- 1.30 0.001% * 1.0805% (0.77 0.02 0.02) = 0.000% QG2 VAL 80 - HN VAL 99 12.98 +/- 0.37 0.002% * 0.5450% (0.39 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 99 15.83 +/- 1.18 0.001% * 1.0336% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN VAL 99 29.29 +/- 4.11 0.000% * 0.6791% (0.49 0.02 0.02) = 0.000% Distance limit 4.73 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 = 3.88, residual support = 34.8: * O HB VAL 99 - HN VAL 99 2.97 +/- 0.29 99.646% * 92.6372% (0.31 3.88 34.84) = 99.997% kept HB VAL 47 - HN VAL 99 8.89 +/- 0.35 0.182% * 1.0182% (0.66 0.02 0.02) = 0.002% HG2 GLN 102 - HN VAL 99 11.02 +/- 0.82 0.050% * 0.8226% (0.53 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 99 10.00 +/- 0.31 0.084% * 0.2831% (0.18 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 99 12.74 +/- 0.29 0.019% * 0.6450% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 99 14.76 +/- 0.82 0.008% * 0.8226% (0.53 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 99 16.92 +/- 1.15 0.004% * 1.2604% (0.82 0.02 0.02) = 0.000% HB2 ASP- 82 - HN VAL 99 17.65 +/- 1.04 0.003% * 0.7713% (0.50 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 99 16.99 +/- 0.76 0.003% * 0.5228% (0.34 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 99 31.78 +/- 5.43 0.000% * 1.2169% (0.79 0.02 0.02) = 0.000% Distance limit 4.79 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 = 0.239, support = 0.0194, residual support = 0.324: HA ILE 101 - HN VAL 99 8.40 +/- 0.09 97.963% * 38.8041% (0.25 0.02 0.33) = 96.825% kept HA ALA 33 - HN VAL 99 16.05 +/- 0.28 2.037% * 61.1959% (0.39 0.02 0.02) = 3.175% Distance limit 4.61 A violated in 20 structures by 3.79 A, eliminated. Peak unassigned. Peak 538 (3.15, 8.30, 121.53 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 3.64, residual support = 20.1: * HB3 HIS+ 98 - HN VAL 99 4.12 +/- 0.29 99.911% * 98.8655% (0.70 3.64 20.06) = 100.000% kept HB3 PHE 34 - HN VAL 99 15.80 +/- 0.44 0.034% * 0.3801% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 72 - HN VAL 99 15.84 +/- 0.70 0.035% * 0.1742% (0.22 0.02 0.02) = 0.000% HD3 ARG+ 84 - HN VAL 99 17.85 +/- 0.79 0.017% * 0.1934% (0.25 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN VAL 99 25.97 +/- 3.85 0.003% * 0.1934% (0.25 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN VAL 99 41.85 +/-10.12 0.001% * 0.1934% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 539 (2.89, 8.30, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.178, support = 4.66, residual support = 20.1: * HB2 HIS+ 98 - HN VAL 99 3.42 +/- 0.47 99.956% * 98.2971% (0.18 4.66 20.06) = 100.000% kept HB3 ASN 57 - HN VAL 99 13.83 +/- 2.54 0.041% * 0.9232% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN VAL 99 20.75 +/- 0.70 0.003% * 0.7797% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.433, support = 5.25, residual support = 49.0: HG2 ARG+ 22 - HN VAL 99 3.09 +/- 0.70 93.234% * 95.6993% (0.43 5.26 49.00) = 99.951% kept HB ILE 100 - HN VAL 99 5.84 +/- 0.52 4.336% * 0.6785% (0.81 0.02 15.83) = 0.033% HB3 MET 97 - HN VAL 99 6.89 +/- 0.23 1.289% * 0.6390% (0.76 0.02 0.02) = 0.009% HB3 LYS+ 66 - HN VAL 99 7.75 +/- 0.38 0.735% * 0.6861% (0.82 0.02 0.02) = 0.006% HD3 LYS+ 55 - HN VAL 99 12.15 +/- 2.75 0.146% * 0.2361% (0.28 0.02 0.02) = 0.000% HG2 PRO 52 - HN VAL 99 9.49 +/- 0.56 0.211% * 0.1068% (0.13 0.02 0.02) = 0.000% HG13 ILE 19 - HN VAL 99 12.24 +/- 0.43 0.043% * 0.1726% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN VAL 99 17.82 +/- 0.95 0.004% * 0.6785% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN VAL 99 19.20 +/- 0.31 0.003% * 0.5026% (0.60 0.02 0.02) = 0.000% HB3 MET 126 - HN VAL 99 60.44 +/-16.62 0.000% * 0.6004% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 541 (0.58, 8.31, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.69, support = 3.6, residual support = 39.1: * QD1 LEU 23 - HN VAL 99 3.85 +/- 0.29 91.397% * 99.0323% (0.69 3.60 39.12) = 99.969% kept QD1 ILE 101 - HN VAL 99 5.81 +/- 0.17 8.602% * 0.3225% (0.41 0.02 0.33) = 0.031% QG2 VAL 122 - HN VAL 99 41.95 +/-11.70 0.001% * 0.6452% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.127, support = 3.5, residual support = 20.1: * O HA HIS+ 98 - HN VAL 99 2.24 +/- 0.04 99.622% * 90.3011% (0.13 3.50 20.06) = 99.989% kept HA MET 97 - HN VAL 99 6.10 +/- 0.11 0.248% * 2.6794% (0.66 0.02 0.02) = 0.007% HA SER 69 - HN VAL 99 7.61 +/- 0.27 0.068% * 3.2293% (0.79 0.02 0.02) = 0.002% HA ILE 68 - HN VAL 99 7.71 +/- 0.14 0.061% * 1.7605% (0.43 0.02 0.57) = 0.001% HA PRO 31 - HN VAL 99 15.77 +/- 0.27 0.001% * 2.0296% (0.50 0.02 0.02) = 0.000% Distance limit 4.91 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 = 0.869, support = 3.96, residual support = 27.1: * HG2 LYS+ 110 - HN LYS+ 110 4.39 +/- 0.43 99.971% * 97.2570% (0.87 3.96 27.08) = 100.000% kept HG12 ILE 101 - HN LYS+ 110 20.59 +/- 2.50 0.014% * 0.2399% (0.42 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 110 27.30 +/- 4.22 0.003% * 0.4831% (0.85 0.02 0.02) = 0.000% HB ILE 68 - HN LYS+ 110 30.03 +/- 4.40 0.004% * 0.2593% (0.46 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 110 25.87 +/- 3.53 0.004% * 0.2026% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 110 32.43 +/- 3.95 0.001% * 0.4420% (0.78 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 110 32.86 +/- 4.26 0.001% * 0.2593% (0.46 0.02 0.02) = 0.000% HG LEU 43 - HN LYS+ 110 31.98 +/- 3.32 0.001% * 0.2593% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 110 34.52 +/- 4.26 0.001% * 0.2026% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 110 39.12 +/- 4.03 0.000% * 0.3947% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.07, 8.08, 121.15 ppm): 1 diagonal assignment: * HN LYS+ 110 - HN LYS+ 110 (0.68) kept Peak 548 (2.21, 8.08, 121.15 ppm): 14 chemical-shift based assignments, quality = 0.558, support = 2.68, residual support = 10.1: * HG3 GLU- 109 - HN LYS+ 110 4.78 +/- 0.39 93.220% * 90.3814% (0.56 2.69 10.14) = 99.906% kept HG2 PRO 112 - HN LYS+ 110 8.58 +/- 1.34 6.584% * 1.1873% (0.98 0.02 0.02) = 0.093% HA1 GLY 58 - HN LYS+ 110 19.64 +/- 3.95 0.034% * 1.1245% (0.93 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 110 16.18 +/- 2.15 0.120% * 0.1834% (0.15 0.02 0.02) = 0.000% HG3 GLN 102 - HN LYS+ 110 22.57 +/- 3.67 0.022% * 0.8166% (0.68 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 110 27.08 +/- 4.29 0.004% * 1.0312% (0.86 0.02 0.02) = 0.000% HB2 PRO 52 - HN LYS+ 110 28.09 +/- 4.17 0.003% * 0.6730% (0.56 0.02 0.02) = 0.000% HG3 MET 97 - HN LYS+ 110 31.99 +/- 3.37 0.001% * 1.1245% (0.93 0.02 0.02) = 0.000% HB VAL 99 - HN LYS+ 110 25.70 +/- 3.12 0.005% * 0.2082% (0.17 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 110 27.03 +/- 4.08 0.004% * 0.2353% (0.20 0.02 0.02) = 0.000% HG3 GLU- 18 - HN LYS+ 110 39.77 +/- 3.76 0.000% * 0.9519% (0.79 0.02 0.02) = 0.000% HG3 MET 126 - HN LYS+ 110 44.98 +/- 6.24 0.000% * 1.1783% (0.98 0.02 0.02) = 0.000% HG2 MET 126 - HN LYS+ 110 45.13 +/- 5.83 0.000% * 0.7210% (0.60 0.02 0.02) = 0.000% HG3 GLN 16 - HN LYS+ 110 37.04 +/- 4.28 0.001% * 0.1834% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.91, support = 2.51, residual support = 10.1: * O HA GLU- 109 - HN LYS+ 110 2.62 +/- 0.40 92.662% * 95.5775% (0.91 2.51 10.14) = 99.967% kept HA LYS+ 108 - HN LYS+ 110 5.94 +/- 1.14 7.334% * 0.4012% (0.48 0.02 0.02) = 0.033% HA SER 49 - HN LYS+ 110 23.10 +/- 5.26 0.001% * 0.6300% (0.75 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 110 18.72 +/- 3.35 0.002% * 0.2055% (0.25 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 25.23 +/- 5.35 0.000% * 0.4667% (0.56 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 110 25.43 +/- 4.41 0.000% * 0.4012% (0.48 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 29.60 +/- 3.75 0.000% * 0.5662% (0.68 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 110 40.51 +/- 4.79 0.000% * 0.8170% (0.98 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 110 36.32 +/- 4.85 0.000% * 0.4012% (0.48 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 110 41.74 +/- 3.62 0.000% * 0.5333% (0.64 0.02 0.02) = 0.000% Distance limit 4.53 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 = 0.986, support = 3.96, residual support = 27.1: * HG2 LYS+ 110 - HN LYS+ 110 4.39 +/- 0.43 99.971% * 97.1908% (0.99 3.96 27.08) = 100.000% kept HG12 ILE 101 - HN LYS+ 110 20.59 +/- 2.50 0.014% * 0.2586% (0.52 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 110 27.30 +/- 4.22 0.003% * 0.4743% (0.95 0.02 0.02) = 0.000% HB ILE 68 - HN LYS+ 110 30.03 +/- 4.40 0.004% * 0.2782% (0.56 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 110 25.87 +/- 3.53 0.004% * 0.2203% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 110 32.43 +/- 3.95 0.001% * 0.4263% (0.86 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 110 32.86 +/- 4.26 0.001% * 0.2782% (0.56 0.02 0.02) = 0.000% HG LEU 43 - HN LYS+ 110 31.98 +/- 3.32 0.001% * 0.2782% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 110 39.12 +/- 4.03 0.000% * 0.4105% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 110 34.52 +/- 4.26 0.001% * 0.1844% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.75, 8.08, 121.15 ppm): 2 chemical-shift based assignments, quality = 0.0896, support = 0.0134, residual support = 0.0134: HA LYS+ 20 - HN LYS+ 110 33.43 +/- 3.76 72.547% * 43.5910% (0.13 0.02 0.02) = 67.128% kept HA ASN 15 - HN LYS+ 110 39.35 +/- 3.48 27.453% * 56.4090% (0.17 0.02 0.02) = 32.872% Distance limit 5.50 A violated in 20 structures by 27.93 A, eliminated. Peak unassigned. Peak 554 (2.02, 8.21, 121.12 ppm): Eliminated by volume filter. No tentative assignment possible. 30 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 GLU- 107 - HN VAL 105 7.72 +/- 1.10 31.606% * 7.4084% (0.92 0.02 0.02) = 47.575% HG3 GLU- 64 - HN VAL 105 8.75 +/- 1.94 20.080% * 5.9454% (0.74 0.02 0.02) = 24.257% HB3 GLU- 64 - HN VAL 105 9.24 +/- 1.72 13.084% * 6.8541% (0.85 0.02 0.02) = 18.221% HB2 GLU- 18 - HN VAL 94 8.36 +/- 0.70 20.217% * 1.2144% (0.15 0.02 0.02) = 4.988% HB3 GLU- 10 - HN VAL 94 13.36 +/- 3.30 3.493% * 1.2924% (0.16 0.02 0.02) = 0.917% HB2 HIS+ 14 - HN VAL 94 12.50 +/- 2.80 3.811% * 1.0699% (0.13 0.02 0.02) = 0.828% HG3 PRO 112 - HN VAL 105 18.90 +/- 3.75 0.631% * 6.2018% (0.77 0.02 0.02) = 0.795% HB3 LYS+ 110 - HN VAL 105 15.19 +/- 1.70 0.948% * 3.6141% (0.45 0.02 0.02) = 0.696% HG2 PRO 116 - HN VAL 105 28.71 +/- 6.45 0.359% * 7.3592% (0.91 0.02 0.02) = 0.537% HG2 PRO 112 - HN VAL 105 19.60 +/- 3.70 0.375% * 4.4129% (0.55 0.02 0.02) = 0.336% HB3 PRO 31 - HN VAL 94 13.78 +/- 0.60 1.028% * 1.3511% (0.17 0.02 0.02) = 0.282% HG3 PRO 86 - HN VAL 94 10.99 +/- 0.71 3.803% * 0.2452% (0.03 0.02 0.02) = 0.189% HB3 GLU- 54 - HN VAL 105 19.41 +/- 2.86 0.147% * 6.2018% (0.77 0.02 0.02) = 0.185% HB3 GLU- 75 - HN VAL 105 19.94 +/- 0.99 0.101% * 3.0289% (0.38 0.02 0.02) = 0.062% HB3 MET 118 - HN VAL 105 33.78 +/- 7.87 0.039% * 5.6743% (0.71 0.02 0.02) = 0.045% HB3 GLU- 54 - HN VAL 94 20.77 +/- 1.00 0.087% * 1.1694% (0.15 0.02 0.02) = 0.021% HB3 GLU- 10 - HN VAL 105 29.49 +/- 2.86 0.011% * 6.8541% (0.85 0.02 0.02) = 0.015% HB3 GLU- 75 - HN VAL 94 19.72 +/- 0.42 0.111% * 0.5711% (0.07 0.02 0.02) = 0.013% HB3 PRO 31 - HN VAL 105 31.14 +/- 2.27 0.007% * 7.1655% (0.89 0.02 0.02) = 0.010% HB2 GLU- 18 - HN VAL 105 30.53 +/- 1.42 0.008% * 6.4406% (0.80 0.02 0.02) = 0.010% HB3 GLU- 64 - HN VAL 94 26.69 +/- 0.51 0.019% * 1.2924% (0.16 0.02 0.02) = 0.005% HG3 GLU- 64 - HN VAL 94 26.22 +/- 0.92 0.021% * 1.1210% (0.14 0.02 0.02) = 0.005% HB2 HIS+ 14 - HN VAL 105 34.30 +/- 2.59 0.004% * 5.6743% (0.71 0.02 0.02) = 0.004% HB3 GLU- 107 - HN VAL 94 37.80 +/- 2.98 0.002% * 1.3969% (0.17 0.02 0.02) = 0.001% HG3 PRO 86 - HN VAL 105 36.57 +/- 1.04 0.003% * 1.3003% (0.16 0.02 0.02) = 0.001% HG3 PRO 112 - HN VAL 94 44.31 +/- 6.33 0.002% * 1.1694% (0.15 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 94 50.60 +/-10.10 0.001% * 1.3876% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 94 42.13 +/- 4.89 0.002% * 0.6815% (0.08 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 94 44.57 +/- 6.32 0.002% * 0.8321% (0.10 0.02 0.02) = 0.000% HB3 MET 118 - HN VAL 94 54.56 +/-12.31 0.001% * 1.0699% (0.13 0.02 0.02) = 0.000% Peak unassigned. Peak 555 (4.38, 8.22, 121.12 ppm): 28 chemical-shift based assignments, quality = 0.487, support = 2.57, residual support = 10.3: * O HA PRO 104 - HN VAL 105 2.28 +/- 0.16 98.826% * 85.9764% (0.49 2.57 10.33) = 99.997% kept HA THR 95 - HN VAL 94 4.91 +/- 0.06 1.068% * 0.1601% (0.12 0.02 30.11) = 0.002% HA LYS+ 60 - HN VAL 105 11.03 +/- 2.77 0.020% * 1.1463% (0.84 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 105 12.08 +/- 3.92 0.026% * 0.8878% (0.65 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 94 8.41 +/- 0.10 0.042% * 0.2634% (0.19 0.02 0.02) = 0.000% HB THR 61 - HN VAL 105 13.48 +/- 1.82 0.003% * 0.7769% (0.57 0.02 0.02) = 0.000% HA SER 88 - HN VAL 94 12.40 +/- 1.13 0.005% * 0.2548% (0.19 0.02 0.02) = 0.000% HA TRP 51 - HN VAL 105 17.90 +/- 2.71 0.001% * 1.0989% (0.80 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 94 11.80 +/- 0.46 0.006% * 0.0522% (0.04 0.02 0.02) = 0.000% HA SER 27 - HN VAL 94 15.64 +/- 0.58 0.001% * 0.2497% (0.18 0.02 0.02) = 0.000% HA PRO 112 - HN VAL 105 19.59 +/- 3.05 0.000% * 0.4236% (0.31 0.02 0.02) = 0.000% HA SER 27 - HN VAL 105 22.24 +/- 2.17 0.000% * 1.2982% (0.95 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 20.31 +/- 2.52 0.000% * 0.6153% (0.45 0.02 0.02) = 0.000% HA PRO 116 - HN VAL 105 28.58 +/- 6.67 0.000% * 0.3422% (0.25 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 17.55 +/- 1.05 0.001% * 0.1184% (0.09 0.02 0.02) = 0.000% HA TRP 51 - HN VAL 94 19.75 +/- 0.36 0.000% * 0.2114% (0.15 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 94 20.30 +/- 0.67 0.000% * 0.2437% (0.18 0.02 0.02) = 0.000% HA THR 95 - HN VAL 105 28.48 +/- 0.95 0.000% * 0.8324% (0.61 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 105 31.57 +/- 1.14 0.000% * 1.2668% (0.92 0.02 0.02) = 0.000% HA LYS+ 60 - HN VAL 94 28.16 +/- 0.38 0.000% * 0.2205% (0.16 0.02 0.02) = 0.000% HA SER 88 - HN VAL 105 38.65 +/- 2.56 0.000% * 1.3244% (0.97 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 94 27.41 +/- 1.18 0.000% * 0.1708% (0.12 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 105 40.01 +/- 1.09 0.000% * 1.3693% (1.00 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 28.38 +/- 0.49 0.000% * 0.1495% (0.11 0.02 0.02) = 0.000% HA PRO 104 - HN VAL 94 31.39 +/- 0.89 0.000% * 0.1285% (0.09 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 105 36.30 +/- 1.47 0.000% * 0.2716% (0.20 0.02 0.02) = 0.000% HA PRO 112 - HN VAL 94 44.66 +/- 6.37 0.000% * 0.0815% (0.06 0.02 0.02) = 0.000% HA PRO 116 - HN VAL 94 50.76 +/- 9.59 0.000% * 0.0658% (0.05 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 556 (0.89, 8.22, 121.12 ppm): 18 chemical-shift based assignments, quality = 0.092, support = 0.0101, residual support = 0.0101: QG2 VAL 87 - HN VAL 94 7.92 +/- 0.46 58.949% * 2.3874% (0.18 0.02 0.02) = 50.556% kept QG1 VAL 47 - HN VAL 105 12.95 +/- 1.64 4.168% * 11.7662% (0.90 0.02 0.02) = 17.618% QG2 ILE 100 - HN VAL 105 10.36 +/- 0.65 12.434% * 2.0243% (0.15 0.02 0.02) = 9.042% QG1 VAL 80 - HN VAL 94 11.17 +/- 1.16 9.255% * 2.4356% (0.19 0.02 0.02) = 8.098% QD1 LEU 67 - HN VAL 105 15.35 +/- 0.86 1.161% * 10.9585% (0.84 0.02 0.02) = 4.571% QD1 LEU 67 - HN VAL 94 12.26 +/- 0.37 4.318% * 2.1080% (0.16 0.02 0.02) = 3.270% QG2 VAL 40 - HN VAL 94 12.89 +/- 0.42 3.195% * 2.3874% (0.18 0.02 0.02) = 2.740% QG2 VAL 40 - HN VAL 105 19.65 +/- 0.73 0.256% * 12.4108% (0.95 0.02 0.02) = 1.141% QG2 VAL 80 - HN VAL 94 12.14 +/- 0.40 4.542% * 0.4995% (0.04 0.02 0.02) = 0.815% QG1 VAL 80 - HN VAL 105 21.36 +/- 1.63 0.168% * 12.6615% (0.97 0.02 0.02) = 0.763% QG1 VAL 47 - HN VAL 94 16.14 +/- 0.76 0.868% * 2.2634% (0.17 0.02 0.02) = 0.706% HG3 LYS+ 117 - HN VAL 105 31.62 +/- 7.83 0.092% * 10.0265% (0.76 0.02 0.02) = 0.332% QG2 VAL 125 - HN VAL 105 39.68 +/-10.49 0.038% * 9.0121% (0.69 0.02 0.02) = 0.124% QG2 VAL 80 - HN VAL 105 22.70 +/- 0.97 0.109% * 2.5964% (0.20 0.02 0.02) = 0.102% QG2 ILE 100 - HN VAL 94 18.00 +/- 0.28 0.425% * 0.3894% (0.03 0.02 0.02) = 0.059% QG2 VAL 87 - HN VAL 105 32.23 +/- 1.16 0.013% * 12.4108% (0.95 0.02 0.02) = 0.058% QG2 VAL 125 - HN VAL 94 55.69 +/-14.65 0.008% * 1.7336% (0.13 0.02 0.02) = 0.005% HG3 LYS+ 117 - HN VAL 94 53.30 +/-11.09 0.002% * 1.9287% (0.15 0.02 0.02) = 0.001% Distance limit 5.37 A violated in 20 structures by 2.55 A, eliminated. Peak unassigned. Peak 557 (8.21, 8.22, 121.12 ppm): 2 diagonal assignments: * HN VAL 105 - HN VAL 105 (0.92) kept HN VAL 94 - HN VAL 94 (0.17) Peak 558 (2.16, 8.22, 121.12 ppm): 20 chemical-shift based assignments, quality = 0.486, support = 2.61, residual support = 10.3: O HB3 PRO 104 - HN VAL 105 3.80 +/- 0.36 88.821% * 90.1103% (0.49 2.61 10.33) = 99.809% kept * HG2 PRO 104 - HN VAL 105 5.45 +/- 0.37 10.483% * 1.4169% (1.00 0.02 10.33) = 0.185% HG2 GLN 102 - HN VAL 105 10.41 +/- 1.30 0.358% * 1.0289% (0.73 0.02 0.02) = 0.005% HG2 PRO 112 - HN VAL 105 19.60 +/- 3.70 0.014% * 1.3599% (0.96 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 105 17.23 +/- 1.77 0.015% * 1.0289% (0.73 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 105 15.77 +/- 1.53 0.024% * 0.6352% (0.45 0.02 0.02) = 0.000% HB2 ASP- 82 - HN VAL 94 12.59 +/- 0.91 0.081% * 0.1872% (0.13 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 94 11.53 +/- 0.51 0.135% * 0.0477% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 94 14.31 +/- 0.72 0.036% * 0.1543% (0.11 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 105 19.94 +/- 0.99 0.005% * 0.6897% (0.49 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 94 18.49 +/- 0.79 0.007% * 0.1979% (0.14 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 94 17.18 +/- 0.39 0.011% * 0.1222% (0.09 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 94 19.72 +/- 0.42 0.005% * 0.1327% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 105 26.92 +/- 1.25 0.001% * 0.8022% (0.57 0.02 0.02) = 0.000% HB2 ASP- 82 - HN VAL 105 31.06 +/- 1.09 0.000% * 0.9733% (0.69 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 105 25.11 +/- 1.99 0.001% * 0.2481% (0.18 0.02 0.02) = 0.000% HG2 GLN 102 - HN VAL 94 25.26 +/- 0.86 0.001% * 0.1979% (0.14 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 94 32.04 +/- 1.28 0.000% * 0.2726% (0.19 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 94 32.16 +/- 0.74 0.000% * 0.1327% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 94 44.57 +/- 6.32 0.000% * 0.2616% (0.18 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 0.628, support = 0.0128, residual support = 0.0128: HA LYS+ 63 - HN VAL 105 12.14 +/- 1.08 35.285% * 17.5618% (0.98 0.02 0.02) = 64.107% kept HA ALA 70 - HN VAL 94 11.47 +/- 0.75 46.390% * 3.4160% (0.19 0.02 0.02) = 16.394% HA THR 24 - HN VAL 105 15.80 +/- 1.78 8.333% * 13.0101% (0.73 0.02 0.02) = 11.216% HB3 SER 49 - HN VAL 105 20.18 +/- 2.76 1.884% * 14.4873% (0.81 0.02 0.02) = 2.824% HA THR 46 - HN VAL 105 20.23 +/- 2.06 1.664% * 16.0682% (0.90 0.02 0.02) = 2.767% HA ARG+ 53 - HN VAL 105 20.90 +/- 3.44 1.810% * 4.9815% (0.28 0.02 0.02) = 0.933% HA ALA 70 - HN VAL 105 25.96 +/- 0.95 0.348% * 17.7581% (0.99 0.02 0.02) = 0.640% HA THR 24 - HN VAL 94 20.11 +/- 0.47 1.584% * 2.5027% (0.14 0.02 0.02) = 0.410% HA THR 46 - HN VAL 94 21.13 +/- 0.44 1.177% * 3.0909% (0.17 0.02 0.02) = 0.376% HB3 SER 49 - HN VAL 94 23.76 +/- 0.48 0.580% * 2.7868% (0.16 0.02 0.02) = 0.167% HA LYS+ 63 - HN VAL 94 26.72 +/- 0.63 0.289% * 3.3783% (0.19 0.02 0.02) = 0.101% HA ARG+ 53 - HN VAL 94 23.38 +/- 0.91 0.655% * 0.9583% (0.05 0.02 0.02) = 0.065% Distance limit 5.50 A violated in 20 structures by 6.64 A, eliminated. Peak unassigned. Peak 561 (4.20, 8.06, 121.15 ppm): 8 chemical-shift based assignments, quality = 0.185, support = 2.51, residual support = 10.1: * O HA GLU- 109 - HN LYS+ 110 2.62 +/- 0.40 99.997% * 92.9350% (0.18 2.51 10.14) = 100.000% kept HB3 SER 49 - HN LYS+ 110 25.23 +/- 5.35 0.001% * 1.5375% (0.38 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 23.10 +/- 5.26 0.001% * 0.4293% (0.11 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 110 22.57 +/- 2.58 0.001% * 0.6695% (0.17 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 110 31.13 +/- 4.19 0.000% * 0.5409% (0.13 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 29.60 +/- 3.75 0.000% * 0.3347% (0.08 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 110 41.74 +/- 3.62 0.000% * 2.1499% (0.54 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 110 40.51 +/- 4.79 0.000% * 1.4032% (0.35 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.372, support = 2.51, residual support = 10.1: * HB3 GLU- 109 - HN LYS+ 110 3.14 +/- 0.50 98.916% * 91.0972% (0.37 2.51 10.14) = 99.995% kept HG2 PRO 112 - HN LYS+ 110 8.58 +/- 1.34 1.053% * 0.4092% (0.21 0.02 0.02) = 0.005% HG3 PRO 116 - HN LYS+ 110 18.34 +/- 2.42 0.006% * 0.8819% (0.45 0.02 0.02) = 0.000% HB2 PRO 116 - HN LYS+ 110 20.17 +/- 2.47 0.004% * 0.7253% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LYS+ 110 22.13 +/- 4.57 0.002% * 1.0558% (0.54 0.02 0.02) = 0.000% HG3 PRO 104 - HN LYS+ 110 16.87 +/- 2.22 0.010% * 0.2351% (0.12 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 110 21.14 +/- 4.77 0.006% * 0.1629% (0.08 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 110 30.55 +/- 3.31 0.000% * 0.9988% (0.51 0.02 0.02) = 0.000% HB2 LEU 23 - HN LYS+ 110 24.57 +/- 3.54 0.001% * 0.2090% (0.11 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 110 30.88 +/- 3.98 0.000% * 0.2936% (0.15 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 110 36.52 +/- 4.51 0.000% * 1.0535% (0.54 0.02 0.02) = 0.000% HB ILE 29 - HN LYS+ 110 31.05 +/- 3.65 0.000% * 0.3602% (0.18 0.02 0.02) = 0.000% HB2 GLU- 10 - HN LYS+ 110 35.71 +/- 4.99 0.000% * 0.7253% (0.37 0.02 0.02) = 0.000% HB2 PRO 35 - HN LYS+ 110 39.97 +/- 4.05 0.000% * 0.9469% (0.49 0.02 0.02) = 0.000% HB VAL 13 - HN LYS+ 110 42.70 +/- 4.73 0.000% * 0.8455% (0.43 0.02 0.02) = 0.000% Distance limit 4.28 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): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD1 ILE 29 - HN LYS+ 110 23.30 +/- 3.20 20.370% * 13.2724% (0.45 0.02 0.02) = 30.575% HG2 LYS+ 117 - HN LYS+ 110 22.06 +/- 2.49 27.173% * 9.6378% (0.33 0.02 0.02) = 29.618% QD2 LEU 67 - HN LYS+ 110 25.11 +/- 2.60 11.177% * 10.2793% (0.35 0.02 0.02) = 12.994% QD2 LEU 17 - HN LYS+ 110 28.27 +/- 3.04 5.589% * 15.3350% (0.52 0.02 0.02) = 9.693% QD1 ILE 100 - HN LYS+ 110 21.57 +/- 3.49 29.808% * 2.7828% (0.09 0.02 0.02) = 9.381% QG1 VAL 94 - HN LYS+ 110 33.88 +/- 3.29 1.739% * 15.7494% (0.54 0.02 0.02) = 3.098% QG1 VAL 13 - HN LYS+ 110 35.87 +/- 4.19 1.523% * 13.2724% (0.45 0.02 0.02) = 2.285% QD2 LEU 90 - HN LYS+ 110 39.58 +/- 3.35 0.750% * 14.2506% (0.49 0.02 0.02) = 1.209% QG2 VAL 13 - HN LYS+ 110 34.61 +/- 4.03 1.871% * 5.4202% (0.18 0.02 0.02) = 1.147% Peak unassigned. Peak 565 (4.00, 8.06, 121.15 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA THR 38 - HN LYS+ 110 34.96 +/- 3.82 44.785% * 27.4034% (0.43 0.02 0.02) = 45.820% HB THR 95 - HN LYS+ 110 37.08 +/- 3.67 30.242% * 32.3733% (0.51 0.02 0.02) = 36.552% HA1 GLY 92 - HN LYS+ 110 44.82 +/- 4.14 9.998% * 26.1539% (0.41 0.02 0.02) = 9.763% HA VAL 13 - HN LYS+ 110 42.32 +/- 4.65 14.975% * 14.0694% (0.22 0.02 0.02) = 7.866% 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 = 5.5, residual support = 19.0: * T HN TYR 83 - HN ARG+ 84 2.12 +/- 0.22 99.999% * 99.8561% (0.94 5.50 19.02) = 100.000% kept HD21 ASN 89 - HN ARG+ 84 15.13 +/- 1.41 0.001% * 0.1439% (0.37 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.484, support = 3.02, residual support = 58.4: HG2 ARG+ 84 - HN ARG+ 84 3.24 +/- 0.75 52.942% * 51.6634% (0.87 5.41 104.63) = 55.839% kept O HB2 ARG+ 84 - HN ARG+ 84 3.33 +/- 0.37 45.826% * 47.1982% (0.83 5.14 104.63) = 44.156% HB3 GLU- 18 - HN ARG+ 84 6.15 +/- 0.35 1.169% * 0.1973% (0.90 0.02 0.50) = 0.005% HB2 LEU 17 - HN ARG+ 84 10.61 +/- 0.56 0.054% * 0.1423% (0.65 0.02 0.36) = 0.000% HG2 PRO 31 - HN ARG+ 84 16.46 +/- 0.58 0.004% * 0.0986% (0.45 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 84 20.67 +/- 0.80 0.001% * 0.1762% (0.80 0.02 0.02) = 0.000% HB3 LEU 23 - HN ARG+ 84 19.00 +/- 0.52 0.001% * 0.0751% (0.34 0.02 0.02) = 0.000% HB ILE 48 - HN ARG+ 84 18.31 +/- 0.61 0.002% * 0.0490% (0.22 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ARG+ 84 23.08 +/- 1.35 0.000% * 0.1423% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ARG+ 84 22.33 +/- 0.65 0.001% * 0.1071% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 84 23.28 +/- 0.74 0.000% * 0.0339% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 84 37.06 +/- 2.63 0.000% * 0.0339% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 84 51.55 +/-10.55 0.000% * 0.0826% (0.37 0.02 0.02) = 0.000% Distance limit 4.83 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 = 5.87, residual support = 104.6: * O HA ARG+ 84 - HN ARG+ 84 2.72 +/- 0.01 97.394% * 96.1689% (0.98 5.87 104.63) = 99.994% kept HA SER 85 - HN ARG+ 84 5.55 +/- 0.05 1.360% * 0.3274% (0.98 0.02 7.68) = 0.005% HA ASP- 36 - HN ARG+ 84 5.95 +/- 0.50 1.010% * 0.0744% (0.22 0.02 0.02) = 0.001% HA VAL 94 - HN ARG+ 84 7.67 +/- 0.43 0.209% * 0.3224% (0.96 0.02 0.02) = 0.001% HA GLU- 75 - HN ARG+ 84 12.26 +/- 0.19 0.012% * 0.2898% (0.87 0.02 0.02) = 0.000% HA LEU 90 - HN ARG+ 84 13.37 +/- 0.90 0.008% * 0.2553% (0.76 0.02 0.02) = 0.000% HA ASN 76 - HN ARG+ 84 15.56 +/- 0.20 0.003% * 0.1757% (0.53 0.02 0.02) = 0.000% HA PRO 52 - HN ARG+ 84 19.28 +/- 0.95 0.001% * 0.3274% (0.98 0.02 0.02) = 0.000% HA ALA 11 - HN ARG+ 84 18.52 +/- 2.09 0.001% * 0.1498% (0.45 0.02 0.02) = 0.000% HA GLU- 64 - HN ARG+ 84 22.45 +/- 0.49 0.000% * 0.2996% (0.90 0.02 0.02) = 0.000% HA GLU- 56 - HN ARG+ 84 25.14 +/- 2.16 0.000% * 0.3274% (0.98 0.02 0.02) = 0.000% HB3 SER 49 - HN ARG+ 84 18.87 +/- 0.79 0.001% * 0.0652% (0.20 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 84 22.61 +/- 0.65 0.000% * 0.0833% (0.25 0.02 0.02) = 0.000% HA GLU- 107 - HN ARG+ 84 35.39 +/- 2.55 0.000% * 0.1891% (0.57 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 84 33.50 +/- 1.60 0.000% * 0.1498% (0.45 0.02 0.02) = 0.000% HA VAL 122 - HN ARG+ 84 58.05 +/-13.95 0.000% * 0.2790% (0.83 0.02 0.02) = 0.000% HA ASN 119 - HN ARG+ 84 53.85 +/-11.27 0.000% * 0.1891% (0.57 0.02 0.02) = 0.000% HB3 CYS 121 - HN ARG+ 84 56.54 +/-12.32 0.000% * 0.1891% (0.57 0.02 0.02) = 0.000% HA CYS 121 - HN ARG+ 84 56.52 +/-12.34 0.000% * 0.1373% (0.41 0.02 0.02) = 0.000% Distance limit 5.12 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 = 5.78, residual support = 104.6: O HB3 ARG+ 84 - HN ARG+ 84 2.55 +/- 0.51 99.715% * 97.7592% (0.92 5.78 104.63) = 100.000% kept HG2 GLU- 18 - HN ARG+ 84 8.32 +/- 0.45 0.207% * 0.0913% (0.25 0.02 0.50) = 0.000% HB VAL 94 - HN ARG+ 84 10.07 +/- 0.47 0.054% * 0.3176% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN ARG+ 84 13.57 +/- 0.49 0.009% * 0.2221% (0.61 0.02 0.02) = 0.000% HB3 GLN 16 - HN ARG+ 84 13.22 +/- 0.93 0.011% * 0.0913% (0.25 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 84 18.35 +/- 1.25 0.002% * 0.3284% (0.90 0.02 0.02) = 0.000% HD2 PRO 59 - HN ARG+ 84 20.75 +/- 0.81 0.001% * 0.3284% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ARG+ 84 18.73 +/- 0.43 0.001% * 0.0913% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ARG+ 84 24.82 +/- 0.74 0.000% * 0.2073% (0.57 0.02 0.02) = 0.000% HB2 PRO 104 - HN ARG+ 84 30.79 +/- 1.02 0.000% * 0.2369% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 84 55.41 +/-14.07 0.000% * 0.2515% (0.69 0.02 0.02) = 0.000% HG2 PRO 112 - HN ARG+ 84 41.81 +/- 5.63 0.000% * 0.0746% (0.20 0.02 0.02) = 0.000% Distance limit 4.73 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 = 0.996, support = 5.41, residual support = 104.6: * HG3 ARG+ 84 - HN ARG+ 84 3.08 +/- 0.74 90.059% * 98.1356% (1.00 5.41 104.63) = 99.988% kept HB3 LYS+ 81 - HN ARG+ 84 6.01 +/- 0.22 2.774% * 0.2057% (0.57 0.02 21.45) = 0.006% HG13 ILE 19 - HN ARG+ 84 5.59 +/- 1.06 6.824% * 0.0561% (0.15 0.02 0.02) = 0.004% HB3 MET 97 - HN ARG+ 84 8.53 +/- 0.41 0.323% * 0.2909% (0.80 0.02 0.02) = 0.001% HG2 ARG+ 22 - HN ARG+ 84 16.33 +/- 1.41 0.007% * 0.2496% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ARG+ 84 17.64 +/- 0.44 0.004% * 0.3354% (0.92 0.02 0.02) = 0.000% HB ILE 100 - HN ARG+ 84 18.78 +/- 0.57 0.003% * 0.3259% (0.90 0.02 0.02) = 0.000% HG LEU 23 - HN ARG+ 84 17.32 +/- 0.66 0.005% * 0.0561% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ARG+ 84 23.77 +/- 1.54 0.001% * 0.0809% (0.22 0.02 0.02) = 0.000% HB3 MET 126 - HN ARG+ 84 67.87 +/-17.46 0.000% * 0.2638% (0.73 0.02 0.02) = 0.000% Distance limit 5.06 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 = 4.15, residual support = 19.0: * O HA TYR 83 - HN ARG+ 84 3.63 +/- 0.01 97.748% * 97.7755% (0.34 4.15 19.02) = 99.982% kept HA PRO 35 - HN ARG+ 84 6.96 +/- 0.48 2.149% * 0.7829% (0.57 0.02 0.02) = 0.018% HA ASN 89 - HN ARG+ 84 12.10 +/- 1.63 0.103% * 0.2422% (0.17 0.02 0.02) = 0.000% HA LYS+ 120 - HN ARG+ 84 55.43 +/-12.85 0.000% * 1.1995% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.341, support = 3.0, residual support = 21.5: * HA LYS+ 81 - HN ARG+ 84 3.75 +/- 0.28 99.514% * 98.9070% (0.34 3.00 21.45) = 99.998% kept HB3 SER 69 - HN ARG+ 84 9.37 +/- 0.56 0.481% * 0.2983% (0.15 0.02 0.02) = 0.001% HB2 TRP 51 - HN ARG+ 84 19.66 +/- 0.59 0.005% * 0.7947% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.997, support = 3.87, residual support = 7.66: * O HA ARG+ 84 - HN SER 85 2.47 +/- 0.08 70.379% * 94.4633% (1.00 3.88 7.68) = 99.784% kept O HA SER 85 - HN SER 85 2.87 +/- 0.02 28.904% * 0.4870% (1.00 0.02 4.61) = 0.211% HA VAL 94 - HN SER 85 5.52 +/- 0.48 0.635% * 0.4859% (1.00 0.02 0.02) = 0.005% HA LEU 90 - HN SER 85 9.06 +/- 1.03 0.040% * 0.4225% (0.87 0.02 0.02) = 0.000% HA ASP- 36 - HN SER 85 8.86 +/- 0.67 0.038% * 0.1503% (0.31 0.02 0.02) = 0.000% HA ALA 11 - HN SER 85 15.37 +/- 2.51 0.003% * 0.1661% (0.34 0.02 0.02) = 0.000% HA GLU- 75 - HN SER 85 16.70 +/- 0.22 0.001% * 0.3722% (0.76 0.02 0.02) = 0.000% HA PRO 52 - HN SER 85 18.70 +/- 1.10 0.000% * 0.4870% (1.00 0.02 0.02) = 0.000% HA ASN 76 - HN SER 85 20.08 +/- 0.26 0.000% * 0.2002% (0.41 0.02 0.02) = 0.000% HA GLU- 56 - HN SER 85 25.56 +/- 2.36 0.000% * 0.4496% (0.92 0.02 0.02) = 0.000% HB3 SER 49 - HN SER 85 19.71 +/- 0.93 0.000% * 0.0877% (0.18 0.02 0.02) = 0.000% HA GLU- 64 - HN SER 85 25.49 +/- 0.62 0.000% * 0.3900% (0.80 0.02 0.02) = 0.000% HA PRO 59 - HN SER 85 24.71 +/- 0.72 0.000% * 0.0853% (0.17 0.02 0.02) = 0.000% HA THR 106 - HN SER 85 35.97 +/- 1.78 0.000% * 0.2757% (0.57 0.02 0.02) = 0.000% HA GLU- 107 - HN SER 85 37.70 +/- 2.69 0.000% * 0.2184% (0.45 0.02 0.02) = 0.000% HA VAL 122 - HN SER 85 59.04 +/-13.69 0.000% * 0.4496% (0.92 0.02 0.02) = 0.000% HB3 CYS 121 - HN SER 85 57.48 +/-12.08 0.000% * 0.3345% (0.69 0.02 0.02) = 0.000% HA CYS 121 - HN SER 85 57.49 +/-12.13 0.000% * 0.2562% (0.53 0.02 0.02) = 0.000% HA ASN 119 - HN SER 85 54.86 +/-11.02 0.000% * 0.2184% (0.45 0.02 0.02) = 0.000% Distance limit 4.44 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 = 1.82, residual support = 4.61: * O HB2 SER 85 - HN SER 85 3.28 +/- 0.42 99.268% * 93.7814% (0.76 1.82 4.61) = 99.995% kept HB3 SER 88 - HN SER 85 9.50 +/- 1.25 0.291% * 1.0801% (0.80 0.02 0.02) = 0.003% HD3 PRO 35 - HN SER 85 9.18 +/- 0.80 0.314% * 0.2081% (0.15 0.02 0.02) = 0.001% HA2 GLY 92 - HN SER 85 10.60 +/- 0.92 0.115% * 0.3751% (0.28 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 85 18.06 +/- 0.50 0.004% * 0.9795% (0.73 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 85 18.04 +/- 0.84 0.005% * 0.6566% (0.49 0.02 0.02) = 0.000% HA GLU- 45 - HN SER 85 19.38 +/- 0.67 0.003% * 0.6048% (0.45 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 85 46.72 +/- 6.62 0.000% * 0.9795% (0.73 0.02 0.02) = 0.000% HA LYS+ 117 - HN SER 85 51.24 +/- 9.87 0.000% * 1.1267% (0.83 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 85 48.50 +/- 8.40 0.000% * 0.2081% (0.15 0.02 0.02) = 0.000% Distance limit 5.01 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 = 0.369, support = 0.0197, residual support = 0.0197: HA GLU- 18 - HN SER 85 4.57 +/- 0.61 98.957% * 22.5924% (0.37 0.02 0.02) = 98.487% kept HA THR 96 - HN SER 85 10.36 +/- 0.53 0.915% * 34.0805% (0.57 0.02 0.02) = 1.373% HB THR 39 - HN SER 85 14.35 +/- 0.26 0.129% * 24.7475% (0.41 0.02 0.02) = 0.140% HA ASP- 115 - HN SER 85 47.91 +/- 7.70 0.000% * 18.5795% (0.31 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 586 (4.04, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 1.82, residual support = 4.61: * O HB3 SER 85 - HN SER 85 2.59 +/- 0.36 99.957% * 97.6761% (1.00 1.82 4.61) = 100.000% kept HB THR 38 - HN SER 85 10.16 +/- 0.94 0.039% * 0.7375% (0.69 0.02 0.02) = 0.000% HA VAL 13 - HN SER 85 16.85 +/- 1.99 0.002% * 0.2125% (0.20 0.02 0.02) = 0.000% HB2 SER 49 - HN SER 85 19.95 +/- 0.96 0.001% * 0.4814% (0.45 0.02 0.02) = 0.000% HB3 SER 49 - HN SER 85 19.71 +/- 0.93 0.001% * 0.3276% (0.30 0.02 0.02) = 0.000% HA VAL 125 - HN SER 85 65.16 +/-16.17 0.000% * 0.5649% (0.53 0.02 0.02) = 0.000% Distance limit 5.48 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 = 0.277, support = 2.68, residual support = 7.65: HB2 ARG+ 84 - HN SER 85 2.91 +/- 0.53 71.424% * 87.5012% (0.28 2.69 7.68) = 99.643% kept HB3 GLU- 18 - HN SER 85 3.73 +/- 0.40 19.384% * 0.7996% (0.34 0.02 0.02) = 0.247% HG2 ARG+ 84 - HN SER 85 4.27 +/- 0.69 9.041% * 0.7235% (0.31 0.02 7.68) = 0.104% HB2 LEU 17 - HN SER 85 8.44 +/- 0.85 0.149% * 2.3389% (1.00 0.02 0.02) = 0.006% HB3 LEU 23 - HN SER 85 19.50 +/- 0.63 0.001% * 2.1023% (0.90 0.02 0.02) = 0.000% HB ILE 48 - HN SER 85 20.27 +/- 0.81 0.001% * 1.7914% (0.76 0.02 0.02) = 0.000% HD3 PRO 59 - HN SER 85 22.23 +/- 0.95 0.000% * 2.2175% (0.94 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN SER 85 22.01 +/- 1.55 0.001% * 0.3617% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN SER 85 52.61 +/-10.29 0.000% * 2.1639% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.524, support = 3.31, residual support = 7.66: HB3 ARG+ 84 - HN SER 85 3.75 +/- 0.51 78.202% * 92.8438% (0.53 3.32 7.68) = 99.684% kept HG2 GLU- 18 - HN SER 85 4.91 +/- 0.64 21.602% * 1.0550% (0.99 0.02 0.02) = 0.313% HB3 GLN 16 - HN SER 85 10.73 +/- 0.83 0.184% * 1.0550% (0.99 0.02 0.02) = 0.003% HD3 PRO 52 - HN SER 85 18.60 +/- 1.37 0.006% * 0.6026% (0.57 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN SER 85 22.14 +/- 1.36 0.002% * 0.7729% (0.73 0.02 0.02) = 0.000% HB3 GLN 102 - HN SER 85 27.04 +/- 0.73 0.001% * 0.4772% (0.45 0.02 0.02) = 0.000% HD2 PRO 59 - HN SER 85 22.29 +/- 0.95 0.002% * 0.1440% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN SER 85 27.71 +/- 1.03 0.001% * 0.2959% (0.28 0.02 0.02) = 0.000% HB3 CYS 123 - HN SER 85 61.15 +/-15.25 0.000% * 0.9233% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN SER 85 56.41 +/-13.93 0.000% * 0.8523% (0.80 0.02 0.02) = 0.000% HB2 PRO 112 - HN SER 85 44.27 +/- 5.99 0.000% * 0.7133% (0.67 0.02 0.02) = 0.000% HG2 PRO 112 - HN SER 85 43.46 +/- 5.50 0.000% * 0.2647% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 589 (4.70, 8.63, 120.72 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ASN 89 - HN SER 85 7.65 +/- 1.73 33.608% * 5.9767% (0.31 0.02 0.02) = 42.725% HA TYR 83 - HN SER 85 6.48 +/- 0.26 58.169% * 2.9878% (0.15 0.02 0.02) = 36.968% HA LYS+ 20 - HN SER 85 9.96 +/- 0.60 4.376% * 7.2676% (0.37 0.02 0.02) = 6.765% HA GLN 16 - HN SER 85 11.92 +/- 0.67 1.528% * 19.3211% (1.00 0.02 0.02) = 6.282% HA THR 39 - HN SER 85 11.89 +/- 0.31 1.529% * 14.7986% (0.76 0.02 0.02) = 4.813% HA2 GLY 30 - HN SER 85 13.87 +/- 0.83 0.607% * 13.3013% (0.69 0.02 0.02) = 1.717% HA VAL 99 - HN SER 85 17.30 +/- 0.49 0.158% * 18.9807% (0.98 0.02 0.02) = 0.640% HA THR 61 - HN SER 85 23.64 +/- 0.66 0.024% * 17.3663% (0.90 0.02 0.02) = 0.090% Peak unassigned. Peak 590 (1.58, 7.98, 120.59 ppm): 11 chemical-shift based assignments, quality = 0.248, support = 4.95, residual support = 22.7: * QB ALA 42 - HN LEU 43 2.75 +/- 0.15 99.777% * 92.7409% (0.25 4.95 22.70) = 99.998% kept HB ILE 19 - HN LEU 43 9.01 +/- 0.27 0.084% * 1.0323% (0.68 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN LEU 43 10.12 +/- 0.57 0.043% * 0.7315% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LEU 43 11.33 +/- 0.29 0.021% * 1.4216% (0.94 0.02 0.02) = 0.000% HG12 ILE 29 - HN LEU 43 10.43 +/- 0.87 0.040% * 0.3747% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LEU 43 12.16 +/- 1.07 0.018% * 0.7315% (0.48 0.02 0.02) = 0.000% HG LEU 17 - HN LEU 43 12.48 +/- 0.32 0.012% * 0.9722% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LEU 43 15.25 +/- 0.59 0.004% * 0.8508% (0.56 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 43 17.03 +/- 0.31 0.002% * 0.5126% (0.34 0.02 0.02) = 0.000% HB3 LEU 90 - HN LEU 43 23.93 +/- 0.92 0.000% * 0.2974% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LEU 43 32.58 +/- 3.94 0.000% * 0.3346% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 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 = 7.19, residual support = 195.2: * QD1 LEU 43 - HN LEU 43 3.35 +/- 0.77 100.000% *100.0000% (0.61 7.19 195.23) = 100.000% kept Distance limit 5.30 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 = 7.18, residual support = 195.2: * O HB3 LEU 43 - HN LEU 43 3.24 +/- 0.50 97.865% * 95.7688% (0.50 7.19 195.23) = 99.992% kept HB3 GLU- 75 - HN LEU 43 7.11 +/- 0.32 1.153% * 0.4708% (0.88 0.02 0.02) = 0.006% HB VAL 65 - HN LEU 43 9.56 +/- 1.08 0.215% * 0.4454% (0.83 0.02 0.02) = 0.001% HB VAL 62 - HN LEU 43 7.98 +/- 1.00 0.746% * 0.1048% (0.20 0.02 0.02) = 0.001% HB ILE 101 - HN LEU 43 15.10 +/- 0.38 0.012% * 0.1453% (0.27 0.02 0.02) = 0.000% HG2 GLN 16 - HN LEU 43 18.89 +/- 0.80 0.003% * 0.3046% (0.57 0.02 0.02) = 0.000% HB2 GLU- 56 - HN LEU 43 20.57 +/- 1.12 0.002% * 0.1453% (0.27 0.02 0.02) = 0.000% HB VAL 87 - HN LEU 43 21.66 +/- 0.68 0.001% * 0.1606% (0.30 0.02 0.02) = 0.000% HB VAL 105 - HN LEU 43 21.78 +/- 1.98 0.002% * 0.0727% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LEU 43 31.99 +/- 4.09 0.000% * 0.4347% (0.81 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LEU 43 33.06 +/- 4.81 0.000% * 0.4084% (0.77 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 43 33.93 +/- 4.90 0.000% * 0.3841% (0.72 0.02 0.02) = 0.000% HB2 MET 118 - HN LEU 43 44.65 +/- 9.15 0.000% * 0.4709% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LEU 43 47.84 +/-11.71 0.000% * 0.2292% (0.43 0.02 0.02) = 0.000% HB VAL 125 - HN LEU 43 58.08 +/-14.84 0.000% * 0.4544% (0.85 0.02 0.02) = 0.000% Distance limit 5.08 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 = 0.791, support = 2.25, residual support = 7.82: * QG2 THR 38 - HN LEU 43 3.35 +/- 0.18 95.720% * 92.4867% (0.79 2.25 7.82) = 99.980% kept HD3 LYS+ 44 - HN LEU 43 6.66 +/- 0.69 2.008% * 0.6656% (0.64 0.02 20.92) = 0.015% HG LEU 67 - HN LEU 43 7.23 +/- 0.94 1.488% * 0.1605% (0.15 0.02 0.02) = 0.003% QB ALA 37 - HN LEU 43 8.87 +/- 0.16 0.283% * 0.2829% (0.27 0.02 0.02) = 0.001% HG13 ILE 48 - HN LEU 43 8.55 +/- 0.29 0.377% * 0.2041% (0.20 0.02 0.02) = 0.001% HG2 PRO 59 - HN LEU 43 11.34 +/- 0.54 0.070% * 0.3440% (0.33 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LEU 43 16.44 +/- 0.73 0.008% * 0.8985% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LEU 43 14.45 +/- 0.40 0.016% * 0.3440% (0.33 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 43 17.29 +/- 0.50 0.005% * 0.7657% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN LEU 43 18.52 +/- 1.33 0.004% * 0.8985% (0.87 0.02 0.02) = 0.000% HG13 ILE 100 - HN LEU 43 15.46 +/- 0.71 0.011% * 0.1414% (0.14 0.02 0.02) = 0.000% QB ALA 93 - HN LEU 43 15.62 +/- 0.50 0.010% * 0.1414% (0.14 0.02 0.02) = 0.000% HG LEU 90 - HN LEU 43 23.53 +/- 1.62 0.001% * 0.8671% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LEU 43 35.61 +/- 5.58 0.000% * 0.8847% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN LEU 43 35.71 +/- 4.79 0.000% * 0.9146% (0.88 0.02 0.02) = 0.000% Distance limit 5.25 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 = 0.456, support = 0.0104, residual support = 0.0104: HA LYS+ 81 - HN LEU 43 10.32 +/- 0.43 49.106% * 34.8510% (0.88 0.02 0.02) = 51.813% kept HB3 SER 69 - HN LEU 43 10.69 +/- 0.54 39.993% * 30.2980% (0.77 0.02 0.02) = 36.685% HB2 TRP 51 - HN LEU 43 13.27 +/- 0.43 10.901% * 34.8510% (0.88 0.02 0.02) = 11.502% Reference assignment not found: HA LEU 43 - HN LEU 43 Distance limit 5.50 A violated in 20 structures by 4.82 A, eliminated. Peak unassigned. Peak 595 (3.43, 7.97, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.396, support = 4.48, residual support = 28.6: * HA VAL 40 - HN LEU 43 3.09 +/- 0.10 99.100% * 97.5975% (0.40 4.48 28.64) = 99.995% kept HA VAL 62 - HN LEU 43 8.35 +/- 0.45 0.271% * 0.8708% (0.79 0.02 0.02) = 0.002% HA VAL 80 - HN LEU 43 7.41 +/- 0.30 0.556% * 0.3992% (0.36 0.02 11.96) = 0.002% HA ILE 48 - HN LEU 43 10.43 +/- 0.16 0.069% * 0.9624% (0.87 0.02 0.02) = 0.001% HD3 PRO 31 - HN LEU 43 16.56 +/- 0.34 0.004% * 0.1701% (0.15 0.02 0.02) = 0.000% Distance limit 5.34 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 = 6.48, residual support = 195.2: * QD2 LEU 43 - HN LEU 43 2.91 +/- 0.68 98.895% * 99.7379% (0.79 6.48 195.23) = 99.997% kept QD2 LEU 74 - HN LEU 43 7.00 +/- 0.83 1.105% * 0.2621% (0.67 0.02 0.02) = 0.003% Distance limit 5.50 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 2.42 +/- 0.06 99.986% * 98.9202% (0.67 4.36 22.70) = 100.000% kept HN ALA 37 - HN LEU 43 10.66 +/- 0.20 0.014% * 0.3599% (0.54 0.02 0.02) = 0.000% HN VAL 125 - HN LEU 43 57.26 +/-13.99 0.000% * 0.3839% (0.57 0.02 0.02) = 0.000% HN SER 124 - HN LEU 43 54.67 +/-13.09 0.000% * 0.3360% (0.50 0.02 0.02) = 0.000% Distance limit 4.77 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 = 0.516, support = 0.0147, residual support = 0.0147: HB3 GLN 16 - HN GLU- 12 7.45 +/- 1.06 52.793% * 7.3973% (0.70 0.02 0.02) = 73.384% kept HG2 GLU- 18 - HN ASN 89 8.20 +/- 1.52 34.850% * 2.0820% (0.20 0.02 0.02) = 13.634% HG2 GLU- 18 - HN GLU- 12 11.92 +/- 1.34 3.953% * 7.3973% (0.70 0.02 0.02) = 5.495% HB3 ARG+ 53 - HN GLU- 12 13.68 +/- 3.05 2.322% * 10.0969% (0.96 0.02 0.02) = 4.406% HB ILE 29 - HN GLU- 12 12.30 +/- 1.22 2.637% * 3.4749% (0.33 0.02 0.02) = 1.722% HB3 GLN 16 - HN ASN 89 13.31 +/- 1.98 1.981% * 2.0820% (0.20 0.02 0.02) = 0.775% HB2 LEU 23 - HN GLU- 12 18.14 +/- 1.81 0.264% * 5.3596% (0.51 0.02 0.02) = 0.266% HD3 PRO 52 - HN GLU- 12 15.97 +/- 2.13 0.610% * 1.3787% (0.13 0.02 0.02) = 0.158% HB ILE 29 - HN ASN 89 16.68 +/- 1.76 0.423% * 0.9780% (0.09 0.02 0.02) = 0.078% HB3 ARG+ 53 - HN ASN 89 25.09 +/- 2.52 0.038% * 2.8418% (0.27 0.02 0.02) = 0.020% HB3 GLN 102 - HN GLU- 12 30.56 +/- 1.65 0.011% * 9.6365% (0.92 0.02 0.02) = 0.020% HD3 LYS+ 63 - HN GLU- 12 33.75 +/- 1.65 0.006% * 8.1571% (0.78 0.02 0.02) = 0.009% HB2 LEU 23 - HN ASN 89 25.95 +/- 1.78 0.030% * 1.5085% (0.14 0.02 0.02) = 0.008% HB3 CYS 123 - HN GLU- 12 57.83 +/-15.13 0.003% * 9.4038% (0.89 0.02 0.02) = 0.006% HG3 LYS+ 120 - HN GLU- 12 53.17 +/-14.31 0.008% * 2.8324% (0.27 0.02 0.02) = 0.004% HB2 PRO 112 - HN GLU- 12 42.52 +/- 6.74 0.002% * 10.0608% (0.96 0.02 0.02) = 0.004% HD3 PRO 52 - HN ASN 89 23.65 +/- 2.19 0.054% * 0.3880% (0.04 0.02 0.02) = 0.004% HB3 GLN 102 - HN ASN 89 34.48 +/- 1.27 0.005% * 2.7122% (0.26 0.02 0.02) = 0.003% HD3 LYS+ 63 - HN ASN 89 35.21 +/- 1.61 0.005% * 2.2958% (0.22 0.02 0.02) = 0.002% HG2 PRO 112 - HN GLU- 12 41.91 +/- 6.30 0.002% * 2.8415% (0.27 0.02 0.02) = 0.001% HB2 PRO 112 - HN ASN 89 49.64 +/- 6.60 0.001% * 2.8316% (0.27 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASN 89 65.21 +/-15.07 0.001% * 2.6467% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 89 48.89 +/- 6.05 0.001% * 0.7997% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ASN 89 60.75 +/-13.82 0.001% * 0.7972% (0.08 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 20 structures by 2.90 A, eliminated. Peak unassigned. Peak 610 (4.22, 8.24, 120.21 ppm): 20 chemical-shift based assignments, quality = 0.995, support = 1.3, residual support = 1.28: * O HA GLU- 12 - HN GLU- 12 2.65 +/- 0.32 95.168% * 91.8010% (1.00 1.30 1.28) = 99.968% kept HA GLU- 10 - HN GLU- 12 5.20 +/- 1.07 4.775% * 0.5809% (0.41 0.02 0.02) = 0.032% HA GLU- 10 - HN ASN 89 14.42 +/- 3.94 0.039% * 0.0886% (0.06 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 12 16.26 +/- 2.87 0.004% * 0.5809% (0.41 0.02 0.02) = 0.000% HA GLU- 12 - HN ASN 89 15.37 +/- 2.66 0.008% * 0.2155% (0.15 0.02 0.02) = 0.000% HA ASP- 82 - HN ASN 89 14.68 +/- 0.84 0.004% * 0.1565% (0.11 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 12 21.46 +/- 1.70 0.000% * 0.9706% (0.68 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 12 21.07 +/- 1.46 0.000% * 0.8253% (0.58 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 12 22.98 +/- 1.90 0.000% * 1.0260% (0.72 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 12 24.66 +/- 1.07 0.000% * 0.8570% (0.60 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 12 25.85 +/- 1.83 0.000% * 0.2796% (0.20 0.02 0.02) = 0.000% HA ALA 42 - HN ASN 89 22.97 +/- 1.21 0.000% * 0.1307% (0.09 0.02 0.02) = 0.000% HB3 SER 49 - HN ASN 89 24.65 +/- 1.38 0.000% * 0.1259% (0.09 0.02 0.02) = 0.000% HA SER 49 - HN ASN 89 26.22 +/- 1.53 0.000% * 0.1481% (0.10 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 12 38.65 +/- 3.97 0.000% * 1.2257% (0.86 0.02 0.02) = 0.000% HA GLU- 54 - HN ASN 89 27.47 +/- 2.31 0.000% * 0.0886% (0.06 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 12 38.35 +/- 4.03 0.000% * 0.5809% (0.41 0.02 0.02) = 0.000% HA PRO 59 - HN ASN 89 31.28 +/- 1.61 0.000% * 0.0427% (0.03 0.02 0.02) = 0.000% HA GLU- 109 - HN ASN 89 45.48 +/- 4.19 0.000% * 0.1870% (0.13 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 89 45.13 +/- 3.80 0.000% * 0.0886% (0.06 0.02 0.02) = 0.000% Distance limit 3.91 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 = 1.7, residual support = 4.25: * QB ALA 11 - HN GLU- 12 3.09 +/- 0.78 98.613% * 86.3504% (0.17 1.70 4.25) = 99.982% kept HB3 LEU 17 - HN GLU- 12 8.82 +/- 0.91 0.605% * 1.9817% (0.34 0.02 0.02) = 0.014% QB ALA 11 - HN ASN 89 12.31 +/- 3.48 0.588% * 0.1552% (0.03 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN GLU- 12 13.42 +/- 1.73 0.075% * 1.1497% (0.20 0.02 0.02) = 0.001% HB2 ARG+ 22 - HN GLU- 12 15.97 +/- 1.99 0.016% * 3.9907% (0.68 0.02 0.02) = 0.001% QG2 THR 46 - HN GLU- 12 15.50 +/- 0.87 0.014% * 1.9817% (0.34 0.02 0.02) = 0.000% HB3 LEU 17 - HN ASN 89 12.92 +/- 1.91 0.057% * 0.3023% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ASN 89 16.84 +/- 1.27 0.008% * 0.3973% (0.07 0.02 0.02) = 0.000% QG2 THR 46 - HN ASN 89 16.36 +/- 1.19 0.010% * 0.3023% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 12 25.05 +/- 1.52 0.001% * 2.6046% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ASN 89 16.42 +/- 1.63 0.011% * 0.1754% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN ASN 89 22.03 +/- 1.75 0.002% * 0.6088% (0.10 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 613 (2.20, 8.25, 120.21 ppm): 30 chemical-shift based assignments, quality = 0.0842, support = 0.0138, residual support = 0.0138: HG3 GLU- 18 - HN ASN 89 7.43 +/- 1.65 85.181% * 1.3490% (0.12 0.02 0.02) = 68.813% kept HG3 GLU- 18 - HN GLU- 12 13.25 +/- 1.47 4.653% * 4.7931% (0.43 0.02 0.02) = 13.354% HB2 PRO 52 - HN GLU- 12 12.47 +/- 2.23 6.500% * 2.6658% (0.24 0.02 0.02) = 10.377% HB2 GLU- 50 - HN GLU- 12 17.88 +/- 1.31 0.631% * 5.6247% (0.51 0.02 0.02) = 2.126% HG3 MET 97 - HN GLU- 12 19.38 +/- 1.88 0.444% * 6.9160% (0.63 0.02 0.02) = 1.839% HB VAL 99 - HN GLU- 12 19.19 +/- 1.63 0.425% * 4.7931% (0.43 0.02 0.02) = 1.219% HA1 GLY 58 - HN GLU- 12 22.75 +/- 2.08 0.159% * 6.9160% (0.63 0.02 0.02) = 0.657% HB2 ASP- 82 - HN ASN 89 16.97 +/- 0.82 0.858% * 0.7503% (0.07 0.02 0.02) = 0.385% HG3 MET 97 - HN ASN 89 19.44 +/- 1.67 0.311% * 1.9465% (0.18 0.02 0.02) = 0.362% HB2 ASP- 82 - HN GLU- 12 24.20 +/- 1.91 0.121% * 2.6658% (0.24 0.02 0.02) = 0.194% HB2 GLU- 50 - HN ASN 89 21.20 +/- 1.53 0.184% * 1.5831% (0.14 0.02 0.02) = 0.174% HB2 PRO 52 - HN ASN 89 21.44 +/- 2.13 0.169% * 0.7503% (0.07 0.02 0.02) = 0.076% HG3 GLN 102 - HN GLU- 12 29.21 +/- 1.69 0.034% * 3.6468% (0.33 0.02 0.02) = 0.074% HB VAL 99 - HN ASN 89 24.32 +/- 1.60 0.082% * 1.3490% (0.12 0.02 0.02) = 0.066% HB3 GLU- 75 - HN GLU- 12 27.10 +/- 1.49 0.055% * 1.8926% (0.17 0.02 0.02) = 0.063% HG2 GLN 102 - HN GLU- 12 29.60 +/- 1.89 0.031% * 2.3802% (0.22 0.02 0.02) = 0.044% HB3 PRO 104 - HN GLU- 12 33.37 +/- 1.69 0.015% * 4.3952% (0.40 0.02 0.02) = 0.039% HA1 GLY 58 - HN ASN 89 29.76 +/- 1.93 0.026% * 1.9465% (0.18 0.02 0.02) = 0.030% HG2 PRO 112 - HN GLU- 12 41.91 +/- 6.30 0.005% * 10.6423% (0.96 0.02 0.02) = 0.030% HB3 GLU- 75 - HN ASN 89 25.33 +/- 1.11 0.071% * 0.5327% (0.05 0.02 0.02) = 0.023% HG2 MET 126 - HN GLU- 12 66.15 +/-16.64 0.002% * 9.8690% (0.89 0.02 0.02) = 0.012% HG3 GLU- 109 - HN GLU- 12 38.15 +/- 4.23 0.007% * 2.6658% (0.24 0.02 0.02) = 0.011% HG3 MET 126 - HN GLU- 12 66.10 +/-16.42 0.002% * 8.1703% (0.74 0.02 0.02) = 0.009% HG3 GLN 102 - HN ASN 89 33.43 +/- 1.98 0.014% * 1.0264% (0.09 0.02 0.02) = 0.008% HG2 GLN 102 - HN ASN 89 33.54 +/- 1.81 0.013% * 0.6699% (0.06 0.02 0.02) = 0.005% HB3 PRO 104 - HN ASN 89 39.40 +/- 1.64 0.005% * 1.2370% (0.11 0.02 0.02) = 0.004% HG2 PRO 112 - HN ASN 89 48.89 +/- 6.05 0.002% * 2.9953% (0.27 0.02 0.02) = 0.003% HG2 MET 126 - HN ASN 89 72.84 +/-17.50 0.001% * 2.7776% (0.25 0.02 0.02) = 0.001% HG3 GLU- 109 - HN ASN 89 45.14 +/- 4.47 0.002% * 0.7503% (0.07 0.02 0.02) = 0.001% HG3 MET 126 - HN ASN 89 72.80 +/-17.13 0.001% * 2.2995% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 17 structures by 1.96 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 = 0.75: HN VAL 13 - HN GLU- 12 3.62 +/- 0.93 99.922% * 98.4637% (1.00 0.75 0.75) = 100.000% kept HN VAL 13 - HN ASN 89 15.25 +/- 3.11 0.072% * 0.4005% (0.15 0.02 0.02) = 0.000% HN ALA 42 - HN GLU- 12 24.64 +/- 1.12 0.002% * 0.9855% (0.37 0.02 0.02) = 0.000% HN ALA 42 - HN ASN 89 21.95 +/- 1.10 0.004% * 0.1503% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 619 (7.97, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 620 (0.89, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 621 (7.75, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 622 (1.14, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 623 (0.70, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 625 (8.06, 8.26, 120.16 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 2.73, residual support = 5.32: HN ASN 15 - HN GLU- 12 3.53 +/- 0.45 99.944% * 95.2727% (0.57 2.73 5.32) = 100.000% kept HN ASN 15 - HN ASN 89 13.76 +/- 2.34 0.054% * 0.8494% (0.69 0.02 0.02) = 0.000% HN GLU- 75 - HN ASN 89 23.35 +/- 0.94 0.001% * 0.4631% (0.38 0.02 0.02) = 0.000% HN GLU- 75 - HN GLU- 12 26.24 +/- 1.55 0.001% * 0.3798% (0.31 0.02 0.02) = 0.000% HN MET 118 - HN GLU- 12 48.90 +/-11.03 0.000% * 0.7203% (0.59 0.02 0.02) = 0.000% HN LYS+ 110 - HN GLU- 12 39.44 +/- 4.40 0.000% * 0.3237% (0.26 0.02 0.02) = 0.000% HN CYS 121 - HN GLU- 12 52.96 +/-12.51 0.000% * 0.3237% (0.26 0.02 0.02) = 0.000% HN MET 118 - HN ASN 89 56.65 +/-10.12 0.000% * 0.8782% (0.71 0.02 0.02) = 0.000% HN LYS+ 110 - HN ASN 89 46.39 +/- 4.63 0.000% * 0.3946% (0.32 0.02 0.02) = 0.000% HN CYS 121 - HN ASN 89 60.61 +/-11.91 0.000% * 0.3946% (0.32 0.02 0.02) = 0.000% Distance limit 4.97 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 = 5.17, residual support = 50.5: * QG2 VAL 62 - HN VAL 62 1.82 +/- 0.04 99.988% * 97.7526% (0.77 5.17 50.49) = 100.000% kept QG1 VAL 105 - HN VAL 62 10.46 +/- 2.21 0.005% * 0.2914% (0.60 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 62 12.13 +/- 2.34 0.002% * 0.2619% (0.54 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 62 11.49 +/- 0.43 0.002% * 0.2769% (0.57 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 62 12.51 +/- 0.45 0.001% * 0.3805% (0.78 0.02 0.02) = 0.000% QG2 ILE 29 - HN VAL 62 13.52 +/- 0.42 0.001% * 0.3779% (0.77 0.02 0.02) = 0.000% QG2 VAL 80 - HN VAL 62 13.02 +/- 0.63 0.001% * 0.0951% (0.19 0.02 0.02) = 0.000% HG12 ILE 68 - HN VAL 62 14.14 +/- 0.52 0.000% * 0.1568% (0.32 0.02 0.02) = 0.000% QD1 LEU 17 - HN VAL 62 16.61 +/- 0.39 0.000% * 0.2769% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN VAL 62 24.96 +/- 4.82 0.000% * 0.1301% (0.27 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.537, support = 5.58, residual support = 31.7: * HB THR 61 - HN VAL 62 2.55 +/- 0.51 99.565% * 98.8414% (0.54 5.58 31.68) = 99.999% kept HA LYS+ 60 - HN VAL 62 7.03 +/- 0.04 0.421% * 0.2120% (0.32 0.02 0.02) = 0.001% HA TRP 51 - HN VAL 62 13.40 +/- 0.45 0.010% * 0.2312% (0.35 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 62 20.56 +/- 2.23 0.001% * 0.4129% (0.63 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 62 18.33 +/- 0.45 0.001% * 0.1592% (0.24 0.02 0.02) = 0.000% HA SER 27 - HN VAL 62 21.18 +/- 0.74 0.001% * 0.1434% (0.22 0.02 0.02) = 0.000% Distance limit 4.60 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 = 0.266, support = 3.95, residual support = 50.4: * O HB VAL 62 - HN VAL 62 3.23 +/- 0.36 89.545% * 91.1059% (0.27 3.96 50.49) = 99.873% kept HB2 GLU- 45 - HN VAL 62 5.61 +/- 0.74 6.205% * 1.3229% (0.77 0.02 28.17) = 0.100% HB3 GLU- 64 - HN VAL 62 5.81 +/- 0.39 3.122% * 0.4604% (0.27 0.02 5.22) = 0.018% HG3 GLU- 64 - HN VAL 62 7.28 +/- 0.69 0.970% * 0.6569% (0.38 0.02 5.22) = 0.008% HB3 GLU- 75 - HN VAL 62 10.34 +/- 0.45 0.101% * 0.9387% (0.54 0.02 0.02) = 0.001% HB ILE 101 - HN VAL 62 11.76 +/- 0.23 0.044% * 0.3365% (0.19 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 62 18.55 +/- 3.24 0.008% * 0.2082% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 62 24.07 +/- 4.74 0.001% * 1.0807% (0.63 0.02 0.02) = 0.000% HB3 GLU- 54 - HN VAL 62 20.18 +/- 0.97 0.002% * 0.6051% (0.35 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 62 27.01 +/- 4.90 0.001% * 0.9168% (0.53 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 62 26.48 +/- 0.80 0.000% * 1.3496% (0.78 0.02 0.02) = 0.000% HB3 GLU- 10 - HN VAL 62 24.23 +/- 1.19 0.001% * 0.4604% (0.27 0.02 0.02) = 0.000% HB3 PRO 31 - HN VAL 62 24.01 +/- 0.48 0.001% * 0.3752% (0.22 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 62 35.39 +/- 6.94 0.000% * 0.1827% (0.11 0.02 0.02) = 0.000% Distance limit 4.91 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 = 3.83, residual support = 31.7: * O HA THR 61 - HN VAL 62 2.61 +/- 0.02 99.986% * 95.5887% (0.32 3.83 31.68) = 100.000% kept HA VAL 99 - HN VAL 62 12.46 +/- 0.40 0.009% * 0.6868% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN VAL 62 14.01 +/- 0.44 0.004% * 0.3373% (0.22 0.02 0.02) = 0.000% HA TYR 83 - HN VAL 62 21.29 +/- 0.47 0.000% * 0.6868% (0.44 0.02 0.02) = 0.000% HA PRO 35 - HN VAL 62 20.31 +/- 0.44 0.000% * 0.4138% (0.27 0.02 0.02) = 0.000% HA GLN 16 - HN VAL 62 23.76 +/- 0.77 0.000% * 0.8809% (0.57 0.02 0.02) = 0.000% HA2 GLY 30 - HN VAL 62 20.27 +/- 0.94 0.000% * 0.2701% (0.17 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 62 29.02 +/- 2.03 0.000% * 0.9714% (0.63 0.02 0.02) = 0.000% HA LYS+ 120 - HN VAL 62 43.02 +/-10.03 0.000% * 0.1642% (0.11 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 631 (7.82, 8.74, 120.07 ppm): 3 chemical-shift based assignments, quality = 0.739, support = 7.05, residual support = 32.8: * T HN LYS+ 63 - HN VAL 62 2.72 +/- 0.08 99.999% * 99.6928% (0.74 7.05 32.82) = 100.000% kept T HN LYS+ 55 - HN VAL 62 18.13 +/- 0.71 0.001% * 0.2053% (0.54 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 62 28.92 +/- 0.56 0.000% * 0.1019% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.24, residual support = 31.7: * QG2 THR 61 - HN VAL 62 3.66 +/- 0.20 99.926% * 99.1144% (0.57 5.24 31.68) = 100.000% kept QG2 THR 79 - HN VAL 62 13.25 +/- 0.59 0.049% * 0.4928% (0.74 0.02 0.02) = 0.000% QG2 THR 95 - HN VAL 62 15.60 +/- 0.59 0.018% * 0.1160% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN VAL 62 18.69 +/- 0.60 0.006% * 0.1160% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 62 26.74 +/- 4.08 0.001% * 0.1608% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.625, support = 4.58, residual support = 50.5: * O HA VAL 62 - HN VAL 62 2.75 +/- 0.04 99.708% * 99.1094% (0.63 4.58 50.49) = 99.998% kept HA ILE 48 - HN VAL 62 7.45 +/- 0.42 0.270% * 0.5393% (0.78 0.02 13.05) = 0.001% HA VAL 40 - HN VAL 62 11.44 +/- 0.43 0.020% * 0.1844% (0.27 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 62 16.74 +/- 0.45 0.002% * 0.1668% (0.24 0.02 0.02) = 0.000% Distance limit 5.38 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 = 0.649: HB2 ASN 119 - HN LYS+ 117 6.01 +/- 0.75 100.000% *100.0000% (0.41 0.02 0.65) = 100.000% kept Reference assignment not found: HB3 ASN 15 - HN ASN 15 Distance limit 5.50 A violated in 12 structures by 0.58 A, eliminated. Peak unassigned. Peak 637 (2.79, 8.28, 120.11 ppm): 10 chemical-shift based assignments, quality = 0.245, support = 2.73, residual support = 6.07: * O HB3 ASN 89 - HN ASN 89 3.20 +/- 0.55 99.886% * 92.1263% (0.24 2.73 6.07) = 100.000% kept HE3 LYS+ 32 - HN ASN 89 16.95 +/- 1.51 0.008% * 1.5342% (0.56 0.02 0.02) = 0.000% HB3 ASN 89 - HN GLU- 12 13.27 +/- 2.99 0.089% * 0.1014% (0.04 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLU- 12 14.89 +/- 1.28 0.016% * 0.2302% (0.08 0.02 0.02) = 0.000% HA2 GLY 58 - HN ASN 89 30.83 +/- 2.14 0.000% * 1.6436% (0.60 0.02 0.02) = 0.000% HA2 GLY 58 - HN GLU- 12 23.67 +/- 2.05 0.001% * 0.2466% (0.09 0.02 0.02) = 0.000% HB2 ASN 119 - HN ASN 89 58.88 +/-10.34 0.000% * 2.5635% (0.93 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN ASN 89 48.34 +/- 5.08 0.000% * 1.0171% (0.37 0.02 0.02) = 0.000% HB2 ASN 119 - HN GLU- 12 51.10 +/-11.31 0.000% * 0.3846% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLU- 12 41.10 +/- 5.56 0.000% * 0.1526% (0.06 0.02 0.02) = 0.000% Distance limit 5.47 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 = 0.144, support = 1.57, residual support = 4.32: HD3 LYS+ 117 - HN LYS+ 117 3.48 +/- 0.61 99.993% * 63.1262% (0.14 1.57 4.32) = 100.000% kept HB3 LYS+ 108 - HN LYS+ 117 24.15 +/- 3.80 0.002% * 4.9204% (0.88 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 22.50 +/- 3.41 0.003% * 1.9522% (0.35 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 117 36.82 +/- 8.75 0.000% * 4.1651% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 117 24.84 +/- 4.01 0.001% * 0.9109% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 36.51 +/- 7.89 0.000% * 4.9204% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN LYS+ 117 37.54 +/- 8.12 0.000% * 4.8016% (0.86 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 45.08 +/- 8.59 0.000% * 4.9204% (0.88 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 117 50.60 +/-12.31 0.000% * 1.4462% (0.26 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 48.49 +/- 8.73 0.000% * 2.7366% (0.49 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 117 49.96 +/- 8.96 0.000% * 3.1549% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 84 - HN LYS+ 117 50.79 +/- 9.10 0.000% * 2.9449% (0.53 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 641 (4.39, 8.42, 119.97 ppm): 16 chemical-shift based assignments, quality = 0.528, support = 1.22, residual support = 2.41: O HA PRO 116 - HN LYS+ 117 2.58 +/- 0.27 99.983% * 79.7863% (0.53 1.22 2.41) = 100.000% kept HA PRO 112 - HN LYS+ 117 14.64 +/- 1.65 0.016% * 1.4892% (0.60 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 117 31.95 +/- 7.24 0.000% * 1.9229% (0.78 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 117 31.70 +/- 6.38 0.000% * 2.1777% (0.88 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 117 32.68 +/- 6.13 0.000% * 1.1205% (0.45 0.02 0.02) = 0.000% HA SER 27 - HN LYS+ 117 40.64 +/- 9.41 0.000% * 1.4892% (0.60 0.02 0.02) = 0.000% HB THR 61 - HN LYS+ 117 35.85 +/- 6.98 0.000% * 0.5740% (0.23 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 117 36.77 +/- 7.26 0.000% * 1.0321% (0.42 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 117 40.08 +/- 8.99 0.000% * 0.4032% (0.16 0.02 0.02) = 0.000% HA2 GLY 26 - HN LYS+ 117 39.82 +/- 9.61 0.000% * 0.4032% (0.16 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 117 49.72 +/-10.01 0.000% * 2.1251% (0.86 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 117 50.52 +/- 8.70 0.000% * 1.3963% (0.57 0.02 0.02) = 0.000% HA HIS+ 14 - HN LYS+ 117 49.98 +/-10.25 0.000% * 0.7853% (0.32 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 117 55.71 +/- 9.15 0.000% * 2.1777% (0.88 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 117 58.00 +/-10.06 0.000% * 1.9969% (0.81 0.02 0.02) = 0.000% HA PRO 86 - HN LYS+ 117 54.78 +/- 9.14 0.000% * 1.1205% (0.45 0.02 0.02) = 0.000% Distance limit 4.68 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 = 0.38, support = 0.0126, residual support = 0.0126: HA LEU 23 - HN LYS+ 117 38.64 +/- 8.57 52.704% * 33.1040% (0.60 0.02 0.02) = 62.999% kept HA ASN 15 - HN LYS+ 117 48.25 +/- 9.62 14.994% * 42.7431% (0.78 0.02 0.02) = 23.142% HB THR 39 - HN LYS+ 117 46.97 +/- 9.14 20.721% * 11.3929% (0.21 0.02 0.02) = 8.524% HA GLU- 18 - HN LYS+ 117 49.44 +/- 9.05 11.580% * 12.7601% (0.23 0.02 0.02) = 5.336% Distance limit 5.50 A violated in 20 structures by 33.14 A, eliminated. Peak unassigned. Peak 643 (4.73, 8.42, 119.97 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA THR 61 - HN LYS+ 117 35.59 +/- 6.67 43.143% * 12.5207% (0.23 0.02 0.02) = 32.559% HA LYS+ 20 - HN LYS+ 117 44.81 +/- 9.10 11.096% * 38.3742% (0.71 0.02 0.02) = 25.664% HA2 GLY 30 - HN LYS+ 117 42.32 +/- 8.13 17.149% * 22.5121% (0.42 0.02 0.02) = 23.269% HA VAL 99 - HN LYS+ 117 40.32 +/- 8.65 20.919% * 7.7476% (0.14 0.02 0.02) = 9.769% HA THR 39 - HN LYS+ 117 47.31 +/- 8.93 7.694% * 18.8455% (0.35 0.02 0.02) = 8.739% Peak unassigned. Peak 644 (4.20, 8.42, 119.97 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 SER 49 - HN LYS+ 117 36.69 +/- 6.73 40.676% * 25.4529% (0.72 0.02 0.02) = 48.995% HA VAL 65 - HN LYS+ 117 37.16 +/- 7.82 31.677% * 19.8791% (0.57 0.02 0.02) = 29.801% HA VAL 73 - HN LYS+ 117 45.03 +/-10.81 14.615% * 17.2437% (0.49 0.02 0.02) = 11.927% HA GLU- 12 - HN LYS+ 117 48.73 +/-10.46 9.690% * 11.1799% (0.32 0.02 0.02) = 5.127% HA ASP- 82 - HN LYS+ 117 53.53 +/-10.08 3.342% * 26.2443% (0.75 0.02 0.02) = 4.150% Reference assignment not found: HA LYS+ 117 - HN LYS+ 117 Peak unassigned. Peak 645 (3.83, 8.42, 119.97 ppm): 7 chemical-shift based assignments, quality = 0.712, support = 0.999, residual support = 4.32: O HA LYS+ 117 - HN LYS+ 117 2.86 +/- 0.16 93.901% * 92.0551% (0.71 1.00 4.32) = 99.858% kept HD3 PRO 116 - HN LYS+ 117 5.21 +/- 0.72 6.095% * 2.0123% (0.78 0.02 2.41) = 0.142% HD3 PRO 112 - HN LYS+ 117 16.75 +/- 2.37 0.004% * 0.5363% (0.21 0.02 0.02) = 0.000% HB3 SER 41 - HN LYS+ 117 43.59 +/- 9.15 0.000% * 0.9042% (0.35 0.02 0.02) = 0.000% HA2 GLY 92 - HN LYS+ 117 56.15 +/-10.49 0.000% * 2.3249% (0.90 0.02 0.02) = 0.000% HD3 PRO 86 - HN LYS+ 117 54.58 +/- 9.60 0.000% * 1.8411% (0.71 0.02 0.02) = 0.000% HB3 SER 88 - HN LYS+ 117 56.94 +/- 9.18 0.000% * 0.3260% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 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) 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 = 0.977, support = 2.73, residual support = 28.1: * QG1 VAL 80 - HN VAL 80 2.51 +/- 0.77 65.127% * 96.4578% (0.98 2.74 28.19) = 99.675% kept QG2 VAL 40 - HN VAL 80 2.88 +/- 0.51 34.803% * 0.5876% (0.82 0.02 0.02) = 0.324% QD1 LEU 67 - HN VAL 80 8.57 +/- 0.47 0.056% * 0.4832% (0.67 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 80 11.47 +/- 0.44 0.009% * 0.5376% (0.75 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 80 13.32 +/- 0.40 0.003% * 0.5876% (0.82 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 80 15.53 +/- 0.92 0.001% * 0.1754% (0.24 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 80 18.70 +/- 1.24 0.001% * 0.1566% (0.22 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 80 51.92 +/-13.58 0.000% * 0.5876% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 80 48.83 +/- 9.92 0.000% * 0.4267% (0.59 0.02 0.02) = 0.000% Distance limit 4.55 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 = 3.48, residual support = 24.7: * O HA THR 79 - HN VAL 80 2.38 +/- 0.04 100.000% *100.0000% (0.44 3.48 24.66) = 100.000% kept Distance limit 4.89 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 = 3.72, residual support = 28.2: * O HB VAL 80 - HN VAL 80 3.26 +/- 0.39 99.607% * 91.7447% (0.48 3.72 28.19) = 99.998% kept HG3 GLU- 75 - HN VAL 80 9.32 +/- 0.88 0.258% * 0.4165% (0.40 0.02 0.02) = 0.001% HB3 GLU- 45 - HN VAL 80 11.48 +/- 0.59 0.069% * 0.7357% (0.71 0.02 0.02) = 0.001% HG3 GLU- 18 - HN VAL 80 11.86 +/- 0.53 0.050% * 0.1563% (0.15 0.02 0.02) = 0.000% HG3 GLN 16 - HN VAL 80 18.01 +/- 1.05 0.005% * 0.8113% (0.78 0.02 0.02) = 0.000% HG3 GLU- 10 - HN VAL 80 20.18 +/- 2.06 0.003% * 0.8463% (0.82 0.02 0.02) = 0.000% HB3 ASN 15 - HN VAL 80 21.35 +/- 1.51 0.001% * 0.9585% (0.93 0.02 0.02) = 0.000% HB2 PRO 52 - HN VAL 80 19.10 +/- 0.54 0.003% * 0.3127% (0.30 0.02 0.02) = 0.000% HG3 GLU- 54 - HN VAL 80 23.39 +/- 1.31 0.001% * 0.8463% (0.82 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 80 20.31 +/- 1.55 0.002% * 0.2256% (0.22 0.02 0.02) = 0.000% HG3 GLU- 107 - HN VAL 80 32.30 +/- 3.13 0.000% * 0.9087% (0.88 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 80 39.01 +/- 5.37 0.000% * 1.0025% (0.97 0.02 0.02) = 0.000% HG3 GLU- 109 - HN VAL 80 34.26 +/- 3.27 0.000% * 0.3127% (0.30 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 80 39.38 +/- 5.70 0.000% * 0.3056% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN VAL 80 48.57 +/-10.10 0.000% * 0.4165% (0.40 0.02 0.02) = 0.000% Distance limit 4.70 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 = 4.76, residual support = 24.7: * HB THR 79 - HN VAL 80 3.69 +/- 0.17 99.076% * 97.5897% (0.78 4.76 24.66) = 99.996% kept HA SER 77 - HN VAL 80 8.68 +/- 0.12 0.599% * 0.5111% (0.98 0.02 0.02) = 0.003% HB THR 46 - HN VAL 80 9.84 +/- 0.38 0.282% * 0.1277% (0.24 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 80 14.30 +/- 0.46 0.030% * 0.3720% (0.71 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 80 17.70 +/- 0.47 0.009% * 0.1747% (0.33 0.02 0.02) = 0.000% HA LYS+ 55 - HN VAL 80 23.06 +/- 1.14 0.002% * 0.2695% (0.52 0.02 0.02) = 0.000% HA GLN 102 - HN VAL 80 21.39 +/- 0.63 0.003% * 0.1747% (0.33 0.02 0.02) = 0.000% HA CYS 123 - HN VAL 80 57.67 +/-14.29 0.000% * 0.5111% (0.98 0.02 0.02) = 0.000% HA MET 126 - HN VAL 80 64.84 +/-16.28 0.000% * 0.2695% (0.52 0.02 0.02) = 0.000% Distance limit 4.72 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 = 4.36, residual support = 28.2: * O HA VAL 80 - HN VAL 80 2.76 +/- 0.01 92.931% * 97.1117% (0.33 4.36 28.19) = 99.962% kept HA VAL 40 - HN VAL 80 4.34 +/- 0.38 7.061% * 0.4904% (0.37 0.02 0.02) = 0.038% HA VAL 62 - HN VAL 80 13.69 +/- 0.60 0.006% * 1.0913% (0.82 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 80 16.21 +/- 0.25 0.002% * 1.3066% (0.98 0.02 0.02) = 0.000% Distance limit 5.38 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 = 4.94, residual support = 24.7: * QG2 THR 79 - HN VAL 80 2.08 +/- 0.21 99.859% * 99.4515% (0.71 4.94 24.66) = 99.999% kept QG2 THR 95 - HN VAL 80 6.50 +/- 0.50 0.140% * 0.4630% (0.82 0.02 0.02) = 0.001% QG2 THR 61 - HN VAL 80 16.21 +/- 0.40 0.001% * 0.0855% (0.15 0.02 0.02) = 0.000% Distance limit 5.44 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 = 5.64, residual support = 28.1: * T HN LYS+ 81 - HN VAL 80 2.70 +/- 0.02 99.970% * 97.9601% (0.96 5.64 28.12) = 100.000% kept HN LEU 67 - HN VAL 80 11.10 +/- 0.59 0.022% * 0.3472% (0.96 0.02 0.02) = 0.000% HN SER 49 - HN VAL 80 15.36 +/- 0.25 0.003% * 0.2836% (0.78 0.02 0.02) = 0.000% HN VAL 94 - HN VAL 80 14.75 +/- 0.61 0.004% * 0.0985% (0.27 0.02 0.02) = 0.000% HN GLY 58 - HN VAL 80 21.73 +/- 0.97 0.000% * 0.3270% (0.90 0.02 0.02) = 0.000% HN GLU- 12 - HN VAL 80 22.81 +/- 1.48 0.000% * 0.3542% (0.98 0.02 0.02) = 0.000% HN ALA 11 - HN VAL 80 21.21 +/- 1.54 0.000% * 0.0547% (0.15 0.02 0.02) = 0.000% T HN THR 106 - HN VAL 80 28.24 +/- 1.65 0.000% * 0.2572% (0.71 0.02 0.02) = 0.000% HN VAL 105 - HN VAL 80 26.50 +/- 1.03 0.000% * 0.0883% (0.24 0.02 0.02) = 0.000% HN ASP- 115 - HN VAL 80 44.24 +/- 7.05 0.000% * 0.2291% (0.63 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 664 (8.79, 8.80, 119.98 ppm): 1 diagonal assignment: * HN SER 69 - HN SER 69 (0.71) kept Peak 665 (4.96, 8.80, 119.98 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 3.67, residual support = 20.4: O HA SER 69 - HN SER 69 2.91 +/- 0.01 94.138% * 97.1586% (0.31 3.67 20.38) = 99.925% kept HA MET 97 - HN SER 69 4.71 +/- 0.26 5.493% * 1.1880% (0.69 0.02 8.00) = 0.071% HA HIS+ 98 - HN SER 69 7.38 +/- 0.13 0.354% * 0.8840% (0.51 0.02 0.02) = 0.003% HA ILE 101 - HN SER 69 12.97 +/- 0.38 0.012% * 0.4830% (0.28 0.02 0.02) = 0.000% HA ALA 33 - HN SER 69 16.62 +/- 0.44 0.003% * 0.2865% (0.17 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 68 - HN SER 69 Distance limit 4.34 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 = 0.483, support = 3.67, residual support = 14.3: * QG2 ILE 68 - HN SER 69 2.65 +/- 0.31 99.875% * 96.2875% (0.48 3.67 14.33) = 99.999% kept QD1 ILE 19 - HN SER 69 10.68 +/- 0.89 0.038% * 0.4592% (0.42 0.02 0.02) = 0.000% QG2 VAL 94 - HN SER 69 10.82 +/- 0.39 0.028% * 0.5247% (0.48 0.02 0.02) = 0.000% QG1 VAL 62 - HN SER 69 12.45 +/- 0.91 0.012% * 0.8112% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HN SER 69 12.62 +/- 0.92 0.013% * 0.5572% (0.51 0.02 0.02) = 0.000% QG1 VAL 65 - HN SER 69 11.19 +/- 0.63 0.023% * 0.1421% (0.13 0.02 0.02) = 0.000% QG2 ILE 101 - HN SER 69 13.48 +/- 0.32 0.007% * 0.4249% (0.39 0.02 0.02) = 0.000% QG2 ILE 48 - HN SER 69 15.98 +/- 0.36 0.003% * 0.7932% (0.73 0.02 0.02) = 0.000% Distance limit 4.80 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 = 3.01, residual support = 20.4: * O HB3 SER 69 - HN SER 69 2.92 +/- 0.47 99.986% * 98.6893% (0.72 3.01 20.38) = 100.000% kept HA LYS+ 81 - HN SER 69 14.24 +/- 0.52 0.012% * 0.6670% (0.73 0.02 0.02) = 0.000% HB2 TRP 51 - HN SER 69 18.53 +/- 0.37 0.002% * 0.6437% (0.71 0.02 0.02) = 0.000% Distance limit 5.37 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 = 0.481, support = 4.71, residual support = 14.3: * HG12 ILE 68 - HN SER 69 4.73 +/- 0.16 60.727% * 95.7449% (0.48 4.73 14.33) = 99.675% kept QD1 LEU 67 - HN SER 69 5.59 +/- 0.59 25.914% * 0.5228% (0.62 0.02 0.02) = 0.232% QG2 VAL 40 - HN SER 69 6.35 +/- 0.28 10.635% * 0.4300% (0.51 0.02 0.02) = 0.078% QG1 VAL 80 - HN SER 69 8.98 +/- 0.98 1.599% * 0.2135% (0.25 0.02 0.02) = 0.006% QG2 VAL 80 - HN SER 69 10.68 +/- 0.59 0.472% * 0.5228% (0.62 0.02 0.02) = 0.004% QG1 VAL 47 - HN SER 69 10.92 +/- 0.32 0.402% * 0.4784% (0.57 0.02 0.02) = 0.003% QD1 LEU 17 - HN SER 69 12.40 +/- 0.25 0.186% * 0.2135% (0.25 0.02 0.02) = 0.001% QG2 VAL 87 - HN SER 69 17.16 +/- 0.55 0.027% * 0.4300% (0.51 0.02 0.02) = 0.000% QG1 VAL 105 - HN SER 69 17.77 +/- 1.03 0.023% * 0.1932% (0.23 0.02 0.02) = 0.000% QG2 VAL 105 - HN SER 69 19.46 +/- 1.42 0.015% * 0.2349% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN SER 69 34.46 +/- 4.58 0.001% * 0.4545% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN SER 69 47.20 +/-11.33 0.000% * 0.5614% (0.67 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 669 (7.95, 8.80, 119.98 ppm): 1 chemical-shift based assignment, quality = 0.72, support = 2.4, residual support = 6.61: * T HN LYS+ 72 - HN SER 69 3.10 +/- 0.23 100.000% *100.0000% (0.72 2.40 6.61) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 670 (3.50, 8.80, 119.98 ppm): 2 chemical-shift based assignments, quality = 0.0957, support = 0.0166, residual support = 0.0166: HA LYS+ 44 - HN SER 69 11.39 +/- 0.37 96.502% * 15.1014% (0.12 0.02 0.02) = 83.070% kept HA1 GLY 30 - HN SER 69 19.82 +/- 0.29 3.498% * 84.8986% (0.65 0.02 0.02) = 16.930% Distance limit 5.50 A violated in 20 structures by 5.89 A, eliminated. Peak unassigned. Peak 671 (0.45, 8.80, 119.98 ppm): 2 chemical-shift based assignments, quality = 0.623, support = 4.53, residual support = 54.4: * QD2 LEU 74 - HN SER 69 2.81 +/- 0.82 99.569% * 99.8955% (0.62 4.53 54.38) = 100.000% kept QD2 LEU 43 - HN SER 69 8.83 +/- 1.24 0.431% * 0.1045% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (7.82, 7.83, 119.35 ppm): 1 diagonal assignment: * HN LYS+ 63 - HN LYS+ 63 (0.92) kept Peak 675 (1.78, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.354, support = 3.23, residual support = 17.9: * O HB3 LYS+ 63 - HN LYS+ 63 2.33 +/- 0.11 75.500% * 39.6995% (0.52 4.77 26.41) = 67.680% kept HG3 LYS+ 63 - HN LYS+ 63 2.94 +/- 0.42 24.491% * 58.4427% (0.92 4.00 26.41) = 32.320% HD3 PRO 59 - HN LYS+ 63 10.58 +/- 0.33 0.008% * 0.1080% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 63 19.65 +/- 3.00 0.000% * 0.1665% (0.52 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 63 22.27 +/- 0.91 0.000% * 0.3103% (0.98 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 63 22.56 +/- 0.81 0.000% * 0.3137% (0.99 0.02 0.02) = 0.000% HG2 ARG+ 84 - HN LYS+ 63 22.67 +/- 1.34 0.000% * 0.3055% (0.96 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 63 22.55 +/- 0.52 0.000% * 0.2994% (0.94 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 63 25.68 +/- 0.44 0.000% * 0.2839% (0.89 0.02 0.02) = 0.000% HB2 LEU 17 - HN LYS+ 63 22.14 +/- 0.48 0.000% * 0.0705% (0.22 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.222, support = 3.88, residual support = 26.4: * O HA LYS+ 63 - HN LYS+ 63 2.90 +/- 0.02 99.965% * 93.2135% (0.22 3.88 26.41) = 99.999% kept HB2 SER 49 - HN LYS+ 63 12.10 +/- 0.48 0.020% * 1.5689% (0.72 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 63 13.49 +/- 0.65 0.011% * 1.2039% (0.55 0.02 0.02) = 0.000% HB THR 38 - HN LYS+ 63 17.44 +/- 0.50 0.002% * 1.0517% (0.48 0.02 0.02) = 0.000% HA THR 24 - HN LYS+ 63 17.95 +/- 0.51 0.002% * 1.1367% (0.52 0.02 0.02) = 0.000% HA ALA 70 - HN LYS+ 63 22.15 +/- 0.44 0.001% * 0.4276% (0.20 0.02 0.02) = 0.000% HA VAL 125 - HN LYS+ 63 52.08 +/-13.30 0.000% * 1.3977% (0.64 0.02 0.02) = 0.000% Distance limit 4.74 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 = 6.18, residual support = 22.6: * T HN GLU- 64 - HN LYS+ 63 3.31 +/- 0.49 99.929% * 99.9306% (0.92 6.18 22.63) = 100.000% kept HE22 GLN 102 - HN LYS+ 63 11.55 +/- 1.02 0.071% * 0.0694% (0.20 0.02 0.02) = 0.000% Distance limit 4.94 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 = 4.74, residual support = 32.8: * QG2 VAL 62 - HN LYS+ 63 3.70 +/- 0.30 98.115% * 97.6602% (0.94 4.75 32.82) = 99.994% kept QG1 VAL 105 - HN LYS+ 63 8.98 +/- 1.96 1.187% * 0.2815% (0.64 0.02 0.02) = 0.003% QG2 VAL 105 - HN LYS+ 63 10.78 +/- 2.00 0.376% * 0.2464% (0.56 0.02 0.02) = 0.001% QG2 VAL 73 - HN LYS+ 63 11.67 +/- 0.44 0.108% * 0.4313% (0.99 0.02 0.02) = 0.000% QG2 VAL 99 - HN LYS+ 63 11.85 +/- 0.40 0.099% * 0.3635% (0.83 0.02 0.02) = 0.000% QG2 ILE 29 - HN LYS+ 63 14.95 +/- 0.36 0.024% * 0.4342% (0.99 0.02 0.02) = 0.000% HG12 ILE 68 - HN LYS+ 63 13.39 +/- 0.54 0.049% * 0.1343% (0.31 0.02 0.02) = 0.000% QG2 VAL 80 - HN LYS+ 63 14.48 +/- 0.67 0.030% * 0.0762% (0.17 0.02 0.02) = 0.000% QD1 LEU 17 - HN LYS+ 63 17.76 +/- 0.34 0.009% * 0.2639% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LYS+ 63 23.96 +/- 4.43 0.003% * 0.1085% (0.25 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.36, 7.83, 119.35 ppm): 7 chemical-shift based assignments, quality = 0.76, support = 3.53, residual support = 6.4: * HB THR 61 - HN LYS+ 63 3.13 +/- 0.59 98.884% * 97.9889% (0.76 3.53 6.40) = 99.996% kept HA LYS+ 60 - HN LYS+ 63 7.28 +/- 0.12 1.092% * 0.3532% (0.48 0.02 1.43) = 0.004% HA TRP 51 - HN LYS+ 63 14.60 +/- 0.33 0.017% * 0.3817% (0.52 0.02 0.02) = 0.000% HA2 GLY 26 - HN LYS+ 63 20.75 +/- 1.96 0.003% * 0.6294% (0.86 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 63 20.37 +/- 0.50 0.002% * 0.2723% (0.37 0.02 0.02) = 0.000% HA SER 27 - HN LYS+ 63 21.72 +/- 0.72 0.002% * 0.2475% (0.34 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 63 33.67 +/- 0.60 0.000% * 0.1271% (0.17 0.02 0.02) = 0.000% Distance limit 5.17 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 = 0.682, support = 2.45, residual support = 22.6: HB3 GLU- 64 - HN LYS+ 63 4.33 +/- 0.45 80.791% * 91.4448% (0.68 2.46 22.63) = 99.770% kept * HG3 GLU- 64 - HN LYS+ 63 6.12 +/- 0.75 16.890% * 0.9044% (0.83 0.02 22.63) = 0.206% HB2 GLU- 45 - HN LYS+ 63 8.27 +/- 0.72 1.871% * 0.7862% (0.72 0.02 0.02) = 0.020% HB3 GLU- 75 - HN LYS+ 63 10.55 +/- 0.53 0.375% * 0.6510% (0.60 0.02 0.02) = 0.003% HB3 GLU- 107 - HN LYS+ 63 17.04 +/- 2.88 0.044% * 0.4451% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN LYS+ 63 23.06 +/- 4.31 0.007% * 1.0803% (0.99 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LYS+ 63 20.59 +/- 0.97 0.007% * 0.8670% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 63 26.26 +/- 4.84 0.004% * 0.7061% (0.65 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 63 25.69 +/- 1.24 0.002% * 0.7437% (0.68 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 63 25.84 +/- 0.42 0.002% * 0.6567% (0.60 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 63 28.01 +/- 0.81 0.001% * 0.9044% (0.83 0.02 0.02) = 0.000% HG3 PRO 112 - HN LYS+ 63 25.76 +/- 4.83 0.004% * 0.1896% (0.17 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 63 23.27 +/- 0.81 0.003% * 0.2143% (0.20 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 63 34.88 +/- 7.27 0.001% * 0.4064% (0.37 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.99 A violated in 2 structures by 0.05 A, kept. Peak 681 (1.44, 7.83, 119.35 ppm): 13 chemical-shift based assignments, quality = 0.482, support = 1.44, residual support = 1.43: HG3 LYS+ 60 - HN LYS+ 63 4.83 +/- 0.12 74.024% * 81.4590% (0.48 1.45 1.43) = 99.521% kept HD3 LYS+ 44 - HN LYS+ 63 6.73 +/- 0.82 13.064% * 1.4048% (0.60 0.02 0.02) = 0.303% HG13 ILE 48 - HN LYS+ 63 6.81 +/- 0.38 9.948% * 0.7149% (0.31 0.02 0.02) = 0.117% HG2 PRO 59 - HN LYS+ 63 8.55 +/- 0.57 2.581% * 1.1274% (0.48 0.02 0.02) = 0.048% QG2 THR 38 - HN LYS+ 63 12.59 +/- 0.38 0.237% * 1.8546% (0.80 0.02 0.02) = 0.007% HG3 LYS+ 55 - HN LYS+ 63 16.83 +/- 1.75 0.054% * 2.1381% (0.92 0.02 0.02) = 0.002% HG3 ARG+ 22 - HN LYS+ 63 19.48 +/- 0.54 0.017% * 2.1381% (0.92 0.02 0.02) = 0.001% QB ALA 37 - HN LYS+ 63 17.26 +/- 0.43 0.036% * 0.5157% (0.22 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 63 17.82 +/- 0.30 0.030% * 0.3574% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LYS+ 63 28.78 +/- 4.82 0.003% * 2.0772% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN LYS+ 63 28.71 +/- 4.28 0.003% * 2.2353% (0.96 0.02 0.02) = 0.000% QB ALA 91 - HN LYS+ 63 26.24 +/- 0.54 0.003% * 1.6819% (0.72 0.02 0.02) = 0.000% HG LEU 90 - HN LYS+ 63 33.85 +/- 1.80 0.001% * 2.2957% (0.99 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 682 (8.74, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 7.05, residual support = 32.8: * T HN VAL 62 - HN LYS+ 63 2.72 +/- 0.08 99.982% * 99.0155% (0.64 7.05 32.82) = 100.000% kept HN ILE 101 - HN LYS+ 63 11.68 +/- 0.26 0.016% * 0.4007% (0.92 0.02 0.02) = 0.000% T HN GLU- 56 - HN LYS+ 63 17.17 +/- 0.68 0.002% * 0.3893% (0.89 0.02 0.02) = 0.000% HN PHE 34 - HN LYS+ 63 20.46 +/- 0.45 0.001% * 0.1946% (0.45 0.02 0.02) = 0.000% Distance limit 5.37 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 = 0.683, support = 5.23, residual support = 32.8: * O HA VAL 62 - HN LYS+ 63 3.48 +/- 0.02 99.550% * 99.2058% (0.68 5.23 32.82) = 99.998% kept HA ILE 48 - HN LYS+ 63 8.78 +/- 0.44 0.401% * 0.5334% (0.96 0.02 0.02) = 0.002% HA VAL 40 - HN LYS+ 63 12.70 +/- 0.46 0.043% * 0.1378% (0.25 0.02 0.02) = 0.000% HA VAL 80 - HN LYS+ 63 18.02 +/- 0.54 0.005% * 0.1230% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.896, support = 3.03, residual support = 28.3: * QD PHE 34 - HN PHE 34 1.98 +/- 0.22 98.068% * 97.3195% (0.90 3.03 28.26) = 99.992% kept QE PHE 34 - HN PHE 34 4.19 +/- 0.10 1.387% * 0.3211% (0.45 0.02 28.26) = 0.005% HN ARG+ 84 - HN PHE 34 6.07 +/- 0.55 0.308% * 0.6912% (0.96 0.02 0.02) = 0.002% HZ PHE 34 - HN PHE 34 5.88 +/- 0.20 0.231% * 0.3211% (0.45 0.02 28.26) = 0.001% HN VAL 47 - HN PHE 34 11.08 +/- 0.35 0.005% * 0.6775% (0.94 0.02 0.02) = 0.000% HN ILE 48 - HN PHE 34 13.72 +/- 0.34 0.001% * 0.3486% (0.49 0.02 0.02) = 0.000% HZ2 TRP 51 - HN PHE 34 18.09 +/- 0.24 0.000% * 0.3211% (0.45 0.02 0.02) = 0.000% Distance limit 4.91 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 = 3.15, residual support = 12.6: * O HA ALA 33 - HN PHE 34 2.22 +/- 0.01 99.840% * 99.4438% (0.17 3.15 12.59) = 99.999% kept HA ILE 19 - HN PHE 34 6.52 +/- 0.25 0.160% * 0.5562% (0.15 0.02 29.22) = 0.001% Distance limit 4.60 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 = 0.8, support = 4.04, residual support = 28.3: * O HB2 PHE 34 - HN PHE 34 2.40 +/- 0.09 99.763% * 98.5727% (0.80 4.04 28.26) = 99.999% kept HB3 PRO 35 - HN PHE 34 6.61 +/- 0.11 0.233% * 0.4186% (0.69 0.02 0.02) = 0.001% HE3 LYS+ 20 - HN PHE 34 13.52 +/- 0.79 0.004% * 0.2079% (0.34 0.02 0.02) = 0.000% HB2 ASP- 25 - HN PHE 34 21.81 +/- 0.68 0.000% * 0.1520% (0.25 0.02 0.02) = 0.000% HG2 MET 118 - HN PHE 34 50.20 +/- 9.82 0.000% * 0.5466% (0.90 0.02 0.02) = 0.000% HG2 PRO 112 - HN PHE 34 39.55 +/- 5.10 0.000% * 0.1023% (0.17 0.02 0.02) = 0.000% Distance limit 5.28 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 = 0.565, support = 3.15, residual support = 12.6: * QB ALA 33 - HN PHE 34 3.14 +/- 0.05 99.260% * 96.8828% (0.57 3.15 12.59) = 99.995% kept HG3 LYS+ 32 - HN PHE 34 7.80 +/- 0.12 0.430% * 1.0768% (0.99 0.02 15.70) = 0.005% QG2 THR 79 - HN PHE 34 8.34 +/- 0.45 0.307% * 0.1676% (0.15 0.02 0.02) = 0.001% QG2 THR 61 - HN PHE 34 18.22 +/- 0.32 0.003% * 0.7889% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN PHE 34 39.05 +/- 4.04 0.000% * 1.0840% (1.00 0.02 0.02) = 0.000% Distance limit 5.06 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 = 0.661, support = 0.0193, residual support = 0.0193: HA PRO 31 - HN PHE 34 8.37 +/- 0.10 94.583% * 39.7246% (0.69 0.02 0.02) = 96.396% kept HA ILE 68 - HN PHE 34 16.09 +/- 0.35 1.898% * 44.1962% (0.76 0.02 0.02) = 2.152% HA SER 69 - HN PHE 34 14.54 +/- 0.46 3.519% * 16.0792% (0.28 0.02 0.02) = 1.452% Distance limit 5.20 A violated in 20 structures by 3.17 A, eliminated. Peak unassigned. Peak 690 (3.15, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 4.04, residual support = 28.2: * O HB3 PHE 34 - HN PHE 34 3.54 +/- 0.02 90.630% * 98.3374% (0.61 4.04 28.26) = 99.974% kept HD3 ARG+ 84 - HN PHE 34 5.48 +/- 0.65 9.360% * 0.2477% (0.31 0.02 0.02) = 0.026% HB3 HIS+ 98 - HN PHE 34 16.80 +/- 0.34 0.008% * 0.6962% (0.87 0.02 0.02) = 0.000% HE3 LYS+ 72 - HN PHE 34 21.32 +/- 1.02 0.002% * 0.2232% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN PHE 34 36.19 +/- 4.12 0.000% * 0.2477% (0.31 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN PHE 34 48.45 +/- 9.27 0.000% * 0.2477% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.606, support = 2.78, residual support = 29.2: * T HN ILE 19 - HN PHE 34 4.73 +/- 0.14 96.579% * 95.5064% (0.61 2.78 29.22) = 99.965% kept T HN LEU 17 - HN PHE 34 9.49 +/- 0.31 1.496% * 1.1338% (1.00 0.02 0.02) = 0.018% HN MET 97 - HN PHE 34 11.22 +/- 0.48 0.566% * 1.0725% (0.94 0.02 0.02) = 0.007% HN PHE 21 - HN PHE 34 10.68 +/- 0.16 0.740% * 0.6419% (0.57 0.02 0.02) = 0.005% T HN THR 96 - HN PHE 34 11.70 +/- 0.62 0.448% * 0.7788% (0.69 0.02 0.02) = 0.004% T HN ARG+ 22 - HN PHE 34 13.62 +/- 0.20 0.172% * 0.8665% (0.76 0.02 0.02) = 0.002% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 692 (4.69, 8.17, 119.35 ppm): 8 chemical-shift based assignments, quality = 0.752, support = 4.92, residual support = 76.0: * O HA GLN 16 - HN GLN 16 2.58 +/- 0.30 99.608% * 98.3190% (0.75 4.92 75.97) = 99.999% kept HA2 GLY 30 - HN GLN 16 7.40 +/- 1.33 0.322% * 0.1305% (0.25 0.02 0.02) = 0.000% HA ASN 89 - HN GLN 16 11.31 +/- 2.10 0.063% * 0.4000% (0.75 0.02 0.02) = 0.000% HA TYR 83 - HN GLN 16 15.98 +/- 1.10 0.003% * 0.2754% (0.52 0.02 0.02) = 0.000% HA VAL 99 - HN GLN 16 17.62 +/- 0.77 0.001% * 0.3174% (0.60 0.02 0.02) = 0.000% HA PRO 35 - HN GLN 16 17.25 +/- 0.62 0.001% * 0.1615% (0.30 0.02 0.02) = 0.000% HA THR 39 - HN GLN 16 20.52 +/- 0.65 0.001% * 0.1615% (0.30 0.02 0.02) = 0.000% HA THR 61 - HN GLN 16 25.05 +/- 0.74 0.000% * 0.2346% (0.44 0.02 0.02) = 0.000% Distance limit 4.20 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 = 5.0, residual support = 76.0: * O HB2 GLN 16 - HN GLN 16 3.32 +/- 0.52 99.870% * 99.4146% (0.79 5.00 75.97) = 100.000% kept HG2 PRO 52 - HN GLN 16 12.74 +/- 1.10 0.057% * 0.2611% (0.52 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 16 11.74 +/- 0.88 0.068% * 0.1863% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN GLN 16 19.14 +/- 1.47 0.005% * 0.1380% (0.27 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 694 (2.78, 8.17, 119.35 ppm): 3 chemical-shift based assignments, quality = 0.187, support = 0.0191, residual support = 0.0191: HE3 LYS+ 32 - HN GLN 16 12.25 +/- 0.85 96.453% * 14.7284% (0.19 0.02 0.02) = 95.744% kept HA2 GLY 58 - HN GLN 16 21.67 +/- 1.19 3.463% * 16.5694% (0.22 0.02 0.02) = 3.867% HB2 ASN 119 - HN GLN 16 50.49 +/-10.43 0.084% * 68.7021% (0.91 0.02 0.02) = 0.389% Reference assignment not found: HB3 ASN 15 - HN GLN 16 Distance limit 5.13 A violated in 20 structures by 7.12 A, eliminated. 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 = 4.77, residual support = 76.0: * O HB3 GLN 16 - HN GLN 16 3.81 +/- 0.36 97.782% * 96.4150% (0.71 4.77 75.97) = 99.993% kept HG2 GLU- 18 - HN GLN 16 8.75 +/- 0.63 0.805% * 0.4046% (0.71 0.02 0.02) = 0.003% HB VAL 94 - HN GLN 16 8.94 +/- 1.57 1.215% * 0.2091% (0.37 0.02 0.02) = 0.003% HD3 PRO 52 - HN GLN 16 13.82 +/- 1.24 0.057% * 0.5143% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLN 16 14.08 +/- 0.97 0.045% * 0.4997% (0.88 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLN 16 13.33 +/- 1.88 0.086% * 0.1900% (0.34 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLN 16 20.13 +/- 0.83 0.005% * 0.2290% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN GLN 16 23.09 +/- 1.23 0.002% * 0.0976% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLN 16 52.57 +/-13.77 0.000% * 0.5571% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN GLN 16 27.10 +/- 0.85 0.001% * 0.0860% (0.15 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLN 16 27.67 +/- 0.80 0.001% * 0.0860% (0.15 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLN 16 57.34 +/-14.66 0.000% * 0.2712% (0.48 0.02 0.02) = 0.000% HB2 PRO 104 - HN GLN 16 31.92 +/- 1.44 0.000% * 0.1103% (0.19 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLN 16 41.22 +/- 5.99 0.000% * 0.2030% (0.36 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLN 16 40.53 +/- 5.55 0.000% * 0.1272% (0.22 0.02 0.02) = 0.000% Distance limit 5.22 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 = 0.849, support = 4.93, residual support = 75.5: * HG3 GLN 16 - HN GLN 16 3.71 +/- 0.50 43.937% * 96.4166% (0.85 4.95 75.97) = 99.431% kept HB3 ASN 15 - HN GLN 16 3.67 +/- 0.81 46.622% * 0.4398% (0.96 0.02 0.02) = 0.481% HG3 GLU- 10 - HN GLN 16 5.76 +/- 1.45 9.178% * 0.4024% (0.88 0.02 3.67) = 0.087% HB2 PRO 52 - HN GLN 16 10.68 +/- 1.29 0.088% * 0.1684% (0.37 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLN 16 10.11 +/- 0.71 0.131% * 0.0888% (0.19 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLN 16 13.36 +/- 1.84 0.024% * 0.3429% (0.75 0.02 0.02) = 0.000% HB VAL 80 - HN GLN 16 16.03 +/- 0.72 0.007% * 0.1844% (0.40 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLN 16 15.13 +/- 0.62 0.010% * 0.0692% (0.15 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLN 16 22.11 +/- 0.44 0.001% * 0.3592% (0.79 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLN 16 25.30 +/- 0.96 0.000% * 0.1530% (0.34 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLN 16 26.32 +/- 0.85 0.000% * 0.1247% (0.27 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLN 16 36.10 +/- 3.58 0.000% * 0.3747% (0.82 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLN 16 40.53 +/- 5.55 0.000% * 0.4445% (0.98 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLN 16 36.44 +/- 3.29 0.000% * 0.1684% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLN 16 47.98 +/- 9.85 0.000% * 0.1530% (0.34 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLN 16 40.86 +/- 6.03 0.000% * 0.1099% (0.24 0.02 0.02) = 0.000% Distance limit 5.08 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 = 0.95, support = 4.17, residual support = 76.0: * HG2 GLN 16 - HN GLN 16 3.31 +/- 0.63 99.991% * 96.3151% (0.95 4.17 75.97) = 100.000% kept HB ILE 101 - HN GLN 16 21.82 +/- 0.65 0.002% * 0.4530% (0.93 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLN 16 23.50 +/- 0.77 0.001% * 0.4535% (0.93 0.02 0.02) = 0.000% HB VAL 62 - HN GLN 16 24.94 +/- 1.36 0.001% * 0.4154% (0.85 0.02 0.02) = 0.000% HB VAL 65 - HN GLN 16 21.49 +/- 0.78 0.002% * 0.1478% (0.30 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLN 16 22.59 +/- 0.54 0.002% * 0.0948% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN GLN 16 39.83 +/- 5.07 0.000% * 0.3835% (0.79 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN GLN 16 38.91 +/- 4.44 0.000% * 0.3478% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN GLN 16 52.05 +/-13.01 0.000% * 0.4789% (0.98 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLN 16 40.53 +/- 5.55 0.000% * 0.3673% (0.75 0.02 0.02) = 0.000% HB2 MET 118 - HN GLN 16 48.64 +/-10.95 0.000% * 0.2331% (0.48 0.02 0.02) = 0.000% HB VAL 125 - HN GLN 16 62.28 +/-15.52 0.000% * 0.3098% (0.64 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 700 (4.12, 8.25, 118.98 ppm): Eliminated by volume filter. No tentative assignment possible. 18 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 63 - HN THR 106 13.34 +/- 1.59 26.477% * 6.6571% (0.56 0.02 0.02) = 30.781% HA LYS+ 110 - HN THR 106 13.90 +/- 1.84 21.792% * 5.7235% (0.48 0.02 0.02) = 21.781% HA THR 46 - HN LYS+ 81 14.34 +/- 0.32 14.633% * 7.1407% (0.60 0.02 0.02) = 18.247% HA ALA 70 - HN LYS+ 81 15.50 +/- 0.69 9.906% * 4.6918% (0.39 0.02 0.02) = 8.116% HB3 SER 49 - HN LYS+ 81 18.69 +/- 0.69 2.995% * 6.9612% (0.58 0.02 0.02) = 3.641% HB3 SER 49 - HN THR 106 21.67 +/- 2.68 1.588% * 10.5816% (0.89 0.02 0.02) = 2.934% HA THR 46 - HN THR 106 21.82 +/- 1.95 1.362% * 10.8545% (0.91 0.02 0.02) = 2.582% HB2 SER 88 - HN LYS+ 81 16.55 +/- 1.39 7.490% * 1.7222% (0.14 0.02 0.02) = 2.253% HA2 GLY 71 - HN LYS+ 81 18.13 +/- 0.64 3.770% * 3.1801% (0.27 0.02 0.02) = 2.094% HA LYS+ 63 - HN LYS+ 81 19.29 +/- 0.81 2.668% * 4.3795% (0.37 0.02 0.02) = 2.040% HA THR 24 - HN THR 106 18.89 +/- 1.88 3.750% * 2.9320% (0.25 0.02 0.02) = 1.920% HA ARG+ 53 - HN THR 106 23.29 +/- 2.70 1.056% * 8.9862% (0.75 0.02 0.02) = 1.657% HA2 GLY 71 - HN THR 106 26.23 +/- 3.50 0.830% * 4.8341% (0.41 0.02 0.02) = 0.701% HA ARG+ 53 - HN LYS+ 81 25.36 +/- 0.53 0.490% * 5.9117% (0.50 0.02 0.02) = 0.506% HA ALA 70 - HN THR 106 28.41 +/- 2.93 0.362% * 7.1319% (0.60 0.02 0.02) = 0.451% HA THR 24 - HN LYS+ 81 23.51 +/- 0.41 0.771% * 1.9289% (0.16 0.02 0.02) = 0.260% HA LYS+ 110 - HN LYS+ 81 39.12 +/- 3.02 0.038% * 3.7653% (0.32 0.02 0.02) = 0.025% HB2 SER 88 - HN THR 106 42.90 +/- 2.32 0.022% * 2.6179% (0.22 0.02 0.02) = 0.010% 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) Peak 703 (4.29, 8.25, 118.98 ppm): 30 chemical-shift based assignments, quality = 0.982, support = 3.0, residual support = 20.6: * O HA THR 106 - HN THR 106 2.91 +/- 0.03 61.933% * 91.0526% (0.98 3.01 20.65) = 99.768% kept HA ASP- 36 - HN LYS+ 81 3.20 +/- 0.29 37.668% * 0.3464% (0.56 0.02 0.02) = 0.231% HA ARG+ 84 - HN LYS+ 81 7.38 +/- 0.14 0.237% * 0.2422% (0.39 0.02 21.45) = 0.001% HA SER 85 - HN LYS+ 81 9.67 +/- 0.37 0.047% * 0.2422% (0.39 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 81 9.25 +/- 0.40 0.065% * 0.0889% (0.14 0.02 0.02) = 0.000% HA GLU- 64 - HN THR 106 10.84 +/- 0.98 0.028% * 0.1514% (0.25 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 81 12.40 +/- 0.50 0.011% * 0.2584% (0.42 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 17.98 +/- 2.89 0.002% * 0.2279% (0.37 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 81 17.80 +/- 1.07 0.001% * 0.3582% (0.58 0.02 0.02) = 0.000% HA ALA 93 - HN LYS+ 81 14.77 +/- 0.69 0.004% * 0.0889% (0.14 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 17.23 +/- 0.40 0.001% * 0.1499% (0.24 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 21.32 +/- 0.62 0.000% * 0.2422% (0.39 0.02 0.02) = 0.000% HA PRO 52 - HN THR 106 23.67 +/- 2.13 0.000% * 0.3682% (0.60 0.02 0.02) = 0.000% HA CYS 121 - HN THR 106 37.99 +/- 7.90 0.000% * 0.6017% (0.98 0.02 0.02) = 0.000% HA VAL 122 - HN THR 106 39.76 +/- 9.10 0.000% * 0.5071% (0.82 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 81 21.31 +/- 0.56 0.000% * 0.0996% (0.16 0.02 0.02) = 0.000% HA ILE 29 - HN THR 106 25.20 +/- 1.52 0.000% * 0.2279% (0.37 0.02 0.02) = 0.000% HB3 CYS 121 - HN THR 106 38.50 +/- 7.59 0.000% * 0.6017% (0.98 0.02 0.02) = 0.000% HA GLU- 75 - HN THR 106 23.90 +/- 1.92 0.000% * 0.1352% (0.22 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 26.36 +/- 1.89 0.000% * 0.1499% (0.24 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 106 32.58 +/- 1.44 0.000% * 0.5266% (0.86 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 81 32.78 +/- 1.53 0.000% * 0.3985% (0.65 0.02 0.02) = 0.000% HA ARG+ 84 - HN THR 106 32.35 +/- 1.54 0.000% * 0.3682% (0.60 0.02 0.02) = 0.000% HA VAL 94 - HN THR 106 33.77 +/- 1.54 0.000% * 0.3927% (0.64 0.02 0.02) = 0.000% HA SER 85 - HN THR 106 36.45 +/- 1.59 0.000% * 0.3682% (0.60 0.02 0.02) = 0.000% HA LEU 90 - HN THR 106 40.92 +/- 1.19 0.000% * 0.5445% (0.88 0.02 0.02) = 0.000% HA ALA 93 - HN THR 106 36.94 +/- 1.98 0.000% * 0.1352% (0.22 0.02 0.02) = 0.000% HA CYS 121 - HN LYS+ 81 56.21 +/-12.17 0.000% * 0.3959% (0.64 0.02 0.02) = 0.000% HA VAL 122 - HN LYS+ 81 57.70 +/-13.78 0.000% * 0.3336% (0.54 0.02 0.02) = 0.000% HB3 CYS 121 - HN LYS+ 81 56.28 +/-12.18 0.000% * 0.3959% (0.64 0.02 0.02) = 0.000% Distance limit 4.73 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 = 0.476, support = 1.7, residual support = 8.92: * HB3 GLU- 107 - HN THR 106 5.42 +/- 1.05 61.024% * 76.3131% (0.48 1.72 8.99) = 99.246% kept HB2 LYS+ 108 - HN THR 106 7.52 +/- 1.76 22.173% * 1.2549% (0.68 0.02 0.02) = 0.593% HG3 PRO 104 - HN THR 106 6.79 +/- 0.69 11.733% * 0.4067% (0.22 0.02 0.02) = 0.102% HB2 PRO 86 - HN LYS+ 81 9.71 +/- 0.94 1.481% * 0.5850% (0.32 0.02 0.02) = 0.018% HB2 GLU- 18 - HN LYS+ 81 10.32 +/- 0.60 0.887% * 0.9185% (0.50 0.02 0.02) = 0.017% HB3 GLU- 64 - HN THR 106 11.08 +/- 1.72 0.766% * 0.4555% (0.25 0.02 0.02) = 0.007% HG3 GLU- 64 - HN THR 106 10.91 +/- 1.57 0.828% * 0.2819% (0.15 0.02 0.02) = 0.005% HB3 GLU- 75 - HN LYS+ 81 10.82 +/- 0.49 0.645% * 0.2982% (0.16 0.02 0.02) = 0.004% HG3 PRO 112 - HN THR 106 17.48 +/- 3.60 0.090% * 1.4628% (0.79 0.02 0.02) = 0.003% HG2 PRO 112 - HN THR 106 18.25 +/- 3.70 0.072% * 0.9805% (0.53 0.02 0.02) = 0.002% HB3 GLU- 56 - HN THR 106 18.75 +/- 3.07 0.039% * 0.5639% (0.30 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 81 15.07 +/- 0.77 0.089% * 0.2105% (0.11 0.02 0.02) = 0.000% HG2 PRO 116 - HN THR 106 28.12 +/- 5.90 0.015% * 0.9612% (0.52 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN LYS+ 81 21.74 +/- 2.33 0.012% * 1.0425% (0.56 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 81 18.09 +/- 0.51 0.029% * 0.3709% (0.20 0.02 0.02) = 0.000% HB VAL 73 - HN THR 106 21.16 +/- 2.87 0.030% * 0.3199% (0.17 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 106 33.38 +/- 6.89 0.005% * 1.5847% (0.86 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 81 19.74 +/- 2.17 0.023% * 0.2997% (0.16 0.02 0.02) = 0.000% HB3 GLU- 75 - HN THR 106 21.54 +/- 1.75 0.013% * 0.4533% (0.24 0.02 0.02) = 0.000% HB3 GLU- 64 - HN LYS+ 81 21.20 +/- 0.59 0.011% * 0.2997% (0.16 0.02 0.02) = 0.000% HB3 GLU- 54 - HN THR 106 22.27 +/- 2.06 0.010% * 0.3199% (0.17 0.02 0.02) = 0.000% HG3 GLU- 64 - HN LYS+ 81 21.70 +/- 0.67 0.010% * 0.1854% (0.10 0.02 0.02) = 0.000% HB2 GLU- 18 - HN THR 106 32.80 +/- 1.32 0.001% * 1.3961% (0.75 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LYS+ 81 24.86 +/- 0.58 0.004% * 0.2105% (0.11 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 81 27.54 +/- 1.06 0.002% * 0.3709% (0.20 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN THR 106 36.91 +/- 1.66 0.000% * 1.5847% (0.86 0.02 0.02) = 0.000% HB3 GLU- 10 - HN THR 106 32.05 +/- 2.44 0.001% * 0.4555% (0.25 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 81 34.00 +/- 3.04 0.001% * 0.5850% (0.32 0.02 0.02) = 0.000% HG3 PRO 104 - HN LYS+ 81 29.85 +/- 1.88 0.002% * 0.2676% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN LYS+ 81 35.90 +/- 2.42 0.001% * 0.8255% (0.45 0.02 0.02) = 0.000% HB3 PRO 31 - HN THR 106 33.46 +/- 1.51 0.001% * 0.5639% (0.30 0.02 0.02) = 0.000% HG3 PRO 112 - HN LYS+ 81 40.99 +/- 5.46 0.000% * 0.9623% (0.52 0.02 0.02) = 0.000% HB3 MET 118 - HN LYS+ 81 52.21 +/-10.88 0.000% * 1.0425% (0.56 0.02 0.02) = 0.000% HB2 PRO 86 - HN THR 106 39.20 +/- 1.60 0.000% * 0.8892% (0.48 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 81 48.28 +/- 8.97 0.000% * 0.6323% (0.34 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 81 41.28 +/- 5.43 0.000% * 0.6451% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.43 A, kept. Peak 707 (1.66, 8.24, 118.98 ppm): 20 chemical-shift based assignments, quality = 0.745, support = 5.17, residual support = 76.0: * O HB3 LYS+ 81 - HN LYS+ 81 2.35 +/- 0.22 98.771% * 94.5607% (0.75 5.17 76.04) = 99.995% kept HG3 ARG+ 84 - HN LYS+ 81 6.03 +/- 0.96 1.140% * 0.4041% (0.82 0.02 21.45) = 0.005% HG13 ILE 19 - HN LYS+ 81 8.24 +/- 0.76 0.069% * 0.1493% (0.30 0.02 0.02) = 0.000% HB3 MET 97 - HN LYS+ 81 10.71 +/- 0.29 0.013% * 0.4291% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN THR 106 16.31 +/- 2.08 0.002% * 0.3783% (0.77 0.02 0.02) = 0.000% HB ILE 100 - HN THR 106 16.32 +/- 2.12 0.002% * 0.3792% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LYS+ 81 17.20 +/- 0.50 0.001% * 0.4368% (0.89 0.02 0.02) = 0.000% HB ILE 100 - HN LYS+ 81 19.16 +/- 0.76 0.000% * 0.4378% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN THR 106 17.80 +/- 2.53 0.001% * 0.1700% (0.35 0.02 0.02) = 0.000% HG2 ARG+ 22 - HN LYS+ 81 18.60 +/- 1.23 0.000% * 0.1800% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 22 - HN THR 106 22.01 +/- 2.15 0.000% * 0.1559% (0.32 0.02 0.02) = 0.000% HB3 MET 97 - HN THR 106 25.18 +/- 1.65 0.000% * 0.3717% (0.76 0.02 0.02) = 0.000% HG2 PRO 52 - HN LYS+ 81 21.20 +/- 0.46 0.000% * 0.0975% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN LYS+ 81 25.03 +/- 1.26 0.000% * 0.1963% (0.40 0.02 0.02) = 0.000% HG2 PRO 52 - HN THR 106 21.92 +/- 1.80 0.000% * 0.0844% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN THR 106 32.74 +/- 1.67 0.000% * 0.3167% (0.65 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN THR 106 34.08 +/- 1.51 0.000% * 0.3500% (0.71 0.02 0.02) = 0.000% HG13 ILE 19 - HN THR 106 28.54 +/- 1.28 0.000% * 0.1293% (0.26 0.02 0.02) = 0.000% HB3 MET 126 - HN THR 106 51.44 +/-10.98 0.000% * 0.3587% (0.73 0.02 0.02) = 0.000% HB3 MET 126 - HN LYS+ 81 67.39 +/-17.30 0.000% * 0.4141% (0.84 0.02 0.02) = 0.000% Distance limit 4.21 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 = 0.922, support = 4.86, residual support = 27.6: * HN VAL 47 - HN THR 46 2.59 +/- 0.03 90.974% * 98.4328% (0.92 4.86 27.59) = 99.977% kept HN ILE 48 - HN THR 46 3.93 +/- 0.11 7.543% * 0.2308% (0.53 0.02 0.02) = 0.019% QE PHE 34 - HN THR 46 5.75 +/- 0.60 0.948% * 0.1803% (0.41 0.02 0.02) = 0.002% QD PHE 34 - HN THR 46 6.80 +/- 0.29 0.285% * 0.3805% (0.87 0.02 0.02) = 0.001% HZ PHE 34 - HN THR 46 7.10 +/- 0.51 0.237% * 0.1803% (0.41 0.02 0.02) = 0.000% HN ARG+ 84 - HN THR 46 13.66 +/- 0.50 0.004% * 0.4149% (0.94 0.02 0.02) = 0.000% HZ2 TRP 51 - HN THR 46 11.98 +/- 0.32 0.009% * 0.1803% (0.41 0.02 0.02) = 0.000% Distance limit 4.58 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 = 32.1: * O HB THR 46 - HN THR 46 2.12 +/- 0.11 99.995% * 98.1440% (0.83 4.44 32.07) = 100.000% kept HB THR 79 - HN THR 46 13.70 +/- 0.24 0.001% * 0.4885% (0.92 0.02 0.02) = 0.000% HA LYS+ 55 - HN THR 46 15.53 +/- 1.24 0.001% * 0.5281% (1.00 0.02 0.02) = 0.000% HA SER 77 - HN THR 46 15.74 +/- 0.33 0.001% * 0.3210% (0.61 0.02 0.02) = 0.000% HA LYS+ 32 - HN THR 46 13.36 +/- 0.35 0.002% * 0.0927% (0.17 0.02 0.02) = 0.000% HA ALA 103 - HN THR 46 18.10 +/- 1.18 0.000% * 0.1047% (0.20 0.02 0.02) = 0.000% HA CYS 123 - HN THR 46 50.33 +/-11.64 0.000% * 0.3210% (0.61 0.02 0.02) = 0.000% Distance limit 4.51 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 = 0.99, support = 5.07, residual support = 32.6: * T HN GLU- 45 - HN THR 46 2.47 +/- 0.07 98.799% * 98.4135% (0.99 5.07 32.57) = 99.999% kept HN SER 49 - HN THR 46 5.23 +/- 0.23 1.160% * 0.1209% (0.31 0.02 2.49) = 0.001% HN LEU 67 - HN THR 46 9.96 +/- 0.41 0.024% * 0.0530% (0.14 0.02 0.02) = 0.000% HN ALA 33 - HN THR 46 13.23 +/- 0.36 0.004% * 0.2375% (0.61 0.02 0.02) = 0.000% HN GLY 58 - HN THR 46 12.98 +/- 1.11 0.006% * 0.0775% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - HN THR 46 12.51 +/- 0.25 0.006% * 0.0530% (0.14 0.02 0.02) = 0.000% T HN VAL 105 - HN THR 46 19.53 +/- 1.70 0.000% * 0.3397% (0.87 0.02 0.02) = 0.000% HN ALA 11 - HN THR 46 20.02 +/- 0.70 0.000% * 0.3779% (0.96 0.02 0.02) = 0.000% T HN VAL 94 - HN THR 46 20.12 +/- 0.40 0.000% * 0.3271% (0.83 0.02 0.02) = 0.000% Distance limit 4.88 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 = 4.21, residual support = 32.1: * O HA THR 46 - HN THR 46 2.86 +/- 0.01 99.566% * 97.4157% (0.65 4.21 32.07) = 99.998% kept HB3 SER 49 - HN THR 46 7.36 +/- 0.63 0.406% * 0.5383% (0.75 0.02 2.49) = 0.002% HA LYS+ 63 - HN THR 46 11.42 +/- 0.45 0.025% * 0.6911% (0.96 0.02 0.02) = 0.000% HA THR 24 - HN THR 46 17.54 +/- 0.32 0.002% * 0.6774% (0.94 0.02 0.02) = 0.000% HA ALA 70 - HN THR 46 19.41 +/- 0.26 0.001% * 0.6774% (0.94 0.02 0.02) = 0.000% Distance limit 5.07 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 = 0.308, support = 4.5, residual support = 32.6: * HB2 GLU- 45 - HN THR 46 3.91 +/- 0.29 94.357% * 89.7543% (0.31 4.50 32.57) = 99.943% kept HB VAL 62 - HN THR 46 7.33 +/- 1.00 2.973% * 1.2460% (0.96 0.02 0.02) = 0.044% HB VAL 65 - HN THR 46 7.69 +/- 0.80 2.228% * 0.2555% (0.20 0.02 0.02) = 0.007% HB3 GLU- 75 - HN THR 46 10.03 +/- 0.30 0.359% * 1.1919% (0.92 0.02 0.02) = 0.005% HB ILE 101 - HN THR 46 13.32 +/- 0.40 0.066% * 1.2883% (1.00 0.02 0.02) = 0.001% HG2 GLN 16 - HN THR 46 19.04 +/- 0.90 0.008% * 1.1200% (0.87 0.02 0.02) = 0.000% HG3 PRO 86 - HN THR 46 20.14 +/- 0.82 0.006% * 0.2875% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN THR 46 30.08 +/- 5.08 0.001% * 0.8352% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN THR 46 28.98 +/- 4.42 0.001% * 0.7310% (0.57 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 46 30.88 +/- 4.76 0.001% * 0.9755% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN THR 46 44.89 +/-10.62 0.000% * 1.2460% (0.96 0.02 0.02) = 0.000% HB2 MET 118 - HN THR 46 41.70 +/- 8.04 0.000% * 0.4404% (0.34 0.02 0.02) = 0.000% HB VAL 125 - HN THR 46 55.36 +/-13.50 0.000% * 0.6285% (0.49 0.02 0.02) = 0.000% Distance limit 5.46 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 = 0.486, support = 4.5, residual support = 32.5: HB3 GLU- 45 - HN THR 46 3.34 +/- 0.53 92.289% * 91.7214% (0.49 4.50 32.57) = 99.924% kept * HB2 GLU- 50 - HN THR 46 5.35 +/- 0.31 7.444% * 0.8348% (1.00 0.02 3.25) = 0.073% HG3 MET 97 - HN THR 46 10.81 +/- 0.87 0.142% * 0.8074% (0.96 0.02 0.02) = 0.001% HA1 GLY 58 - HN THR 46 12.27 +/- 0.91 0.060% * 0.8074% (0.96 0.02 0.02) = 0.001% HB2 PRO 52 - HN THR 46 13.51 +/- 0.17 0.029% * 0.7503% (0.90 0.02 0.02) = 0.000% HG3 GLU- 18 - HN THR 46 15.40 +/- 0.50 0.013% * 0.8348% (1.00 0.02 0.02) = 0.000% HG3 GLN 102 - HN THR 46 16.54 +/- 1.42 0.009% * 0.8074% (0.96 0.02 0.02) = 0.000% HG3 GLN 16 - HN THR 46 18.27 +/- 1.06 0.005% * 0.3440% (0.41 0.02 0.02) = 0.000% HG3 GLU- 10 - HN THR 46 18.75 +/- 1.23 0.005% * 0.3140% (0.37 0.02 0.02) = 0.000% HG3 GLU- 109 - HN THR 46 26.05 +/- 3.68 0.001% * 0.7503% (0.90 0.02 0.02) = 0.000% HB3 ASN 15 - HN THR 46 21.14 +/- 1.02 0.002% * 0.2086% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 46 30.88 +/- 4.76 0.000% * 0.8366% (1.00 0.02 0.02) = 0.000% HG3 MET 126 - HN THR 46 59.14 +/-13.87 0.000% * 0.7503% (0.90 0.02 0.02) = 0.000% HG2 MET 126 - HN THR 46 59.23 +/-14.04 0.000% * 0.2326% (0.28 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.35 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 = 4.92, residual support = 32.1: * QG2 THR 46 - HN THR 46 2.90 +/- 0.41 99.936% * 98.6437% (0.76 4.92 32.07) = 100.000% kept QB ALA 103 - HN THR 46 13.85 +/- 0.72 0.011% * 0.4965% (0.94 0.02 0.02) = 0.000% HG13 ILE 101 - HN THR 46 11.57 +/- 0.38 0.035% * 0.1459% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN THR 46 15.11 +/- 0.56 0.007% * 0.3812% (0.73 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN THR 46 15.84 +/- 0.48 0.005% * 0.2158% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN THR 46 15.28 +/- 0.68 0.007% * 0.1169% (0.22 0.02 0.02) = 0.000% Distance limit 5.44 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 = 32.6: * O HA GLU- 45 - HN THR 46 3.55 +/- 0.03 99.880% * 97.2119% (0.99 4.83 32.57) = 100.000% kept HD3 PRO 35 - HN THR 46 11.43 +/- 0.42 0.091% * 0.2946% (0.73 0.02 0.02) = 0.000% HB3 SER 27 - HN THR 46 16.08 +/- 1.35 0.013% * 0.4049% (1.00 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 46 17.86 +/- 0.24 0.006% * 0.3838% (0.95 0.02 0.02) = 0.000% HB2 SER 85 - HN THR 46 19.11 +/- 0.89 0.004% * 0.3746% (0.92 0.02 0.02) = 0.000% HD2 PRO 86 - HN THR 46 20.16 +/- 0.69 0.003% * 0.2297% (0.57 0.02 0.02) = 0.000% HB3 SER 88 - HN THR 46 23.59 +/- 1.71 0.001% * 0.3639% (0.90 0.02 0.02) = 0.000% HA2 GLY 114 - HN THR 46 34.88 +/- 5.33 0.000% * 0.3838% (0.95 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 46 36.99 +/- 6.06 0.000% * 0.2625% (0.65 0.02 0.02) = 0.000% HA LYS+ 117 - HN THR 46 40.02 +/- 7.91 0.000% * 0.0903% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 6.04, residual support = 76.0: * O HA LYS+ 81 - HN LYS+ 81 2.77 +/- 0.02 99.963% * 98.5623% (0.88 6.04 76.04) = 100.000% kept HB3 SER 69 - HN LYS+ 81 10.50 +/- 0.53 0.035% * 0.2927% (0.79 0.02 0.02) = 0.000% HB2 TRP 51 - HN THR 106 18.74 +/- 2.30 0.001% * 0.2819% (0.76 0.02 0.02) = 0.000% HB2 TRP 51 - HN LYS+ 81 20.43 +/- 0.40 0.001% * 0.3235% (0.88 0.02 0.02) = 0.000% HB3 SER 69 - HN THR 106 25.64 +/- 2.20 0.000% * 0.2551% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 106 32.97 +/- 1.61 0.000% * 0.2845% (0.77 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.62, 8.24, 118.99 ppm): Eliminated by volume filter. No tentative assignment possible. 20 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG LEU 43 - HN LYS+ 81 7.29 +/- 0.74 50.458% * 6.4197% (0.82 0.02 0.02) = 49.468% HG3 LYS+ 78 - HN LYS+ 81 7.43 +/- 0.45 43.692% * 6.9390% (0.88 0.02 0.02) = 46.299% HG12 ILE 101 - HN THR 106 12.37 +/- 0.97 2.099% * 5.4360% (0.69 0.02 0.02) = 1.743% HD3 LYS+ 32 - HN LYS+ 81 13.28 +/- 0.85 1.418% * 3.3851% (0.43 0.02 0.02) = 0.733% HG2 LYS+ 110 - HN THR 106 15.27 +/- 2.19 0.939% * 4.8536% (0.62 0.02 0.02) = 0.696% HB ILE 68 - HN LYS+ 81 15.85 +/- 0.48 0.445% * 6.4197% (0.82 0.02 0.02) = 0.436% HG LEU 23 - HN LYS+ 81 19.13 +/- 0.38 0.143% * 5.8088% (0.74 0.02 0.02) = 0.127% HB ILE 68 - HN THR 106 21.33 +/- 2.55 0.136% * 5.5954% (0.71 0.02 0.02) = 0.116% HG LEU 23 - HN THR 106 19.94 +/- 2.10 0.132% * 5.0629% (0.64 0.02 0.02) = 0.102% HG12 ILE 101 - HN LYS+ 81 20.60 +/- 0.37 0.092% * 6.2369% (0.79 0.02 0.02) = 0.087% HG2 ARG+ 22 - HN LYS+ 81 18.60 +/- 1.23 0.191% * 1.7341% (0.22 0.02 0.02) = 0.051% HB3 PRO 52 - HN LYS+ 81 22.06 +/- 0.62 0.062% * 4.4988% (0.57 0.02 0.02) = 0.043% HB3 PRO 52 - HN THR 106 23.72 +/- 1.98 0.045% * 3.9211% (0.50 0.02 0.02) = 0.027% HG LEU 43 - HN THR 106 25.08 +/- 1.19 0.029% * 5.5954% (0.71 0.02 0.02) = 0.025% HG2 ARG+ 22 - HN THR 106 22.01 +/- 2.15 0.079% * 1.5114% (0.19 0.02 0.02) = 0.018% HB VAL 122 - HN THR 106 40.42 +/- 9.09 0.012% * 5.5954% (0.71 0.02 0.02) = 0.010% HG3 LYS+ 78 - HN THR 106 30.66 +/- 2.47 0.010% * 6.0479% (0.77 0.02 0.02) = 0.009% HD3 LYS+ 32 - HN THR 106 27.72 +/- 1.56 0.016% * 2.9504% (0.37 0.02 0.02) = 0.007% HG2 LYS+ 110 - HN LYS+ 81 40.05 +/- 3.97 0.002% * 5.5687% (0.71 0.02 0.02) = 0.002% HB VAL 122 - HN LYS+ 81 58.53 +/-13.32 0.001% * 6.4197% (0.82 0.02 0.02) = 0.001% Peak unassigned. Peak 719 (7.54, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 5.07, residual support = 29.6: * T HN ASP- 82 - HN LYS+ 81 2.70 +/- 0.05 99.991% * 99.3225% (0.68 5.07 29.55) = 100.000% kept HN VAL 65 - HN THR 106 13.49 +/- 1.11 0.007% * 0.0782% (0.13 0.02 0.02) = 0.000% HN VAL 65 - HN LYS+ 81 18.23 +/- 0.52 0.001% * 0.0898% (0.15 0.02 0.02) = 0.000% T HN ASP- 82 - HN THR 106 31.84 +/- 1.82 0.000% * 0.3414% (0.59 0.02 0.02) = 0.000% HD22 ASN 119 - HN THR 106 35.69 +/- 7.44 0.000% * 0.0782% (0.13 0.02 0.02) = 0.000% HD22 ASN 119 - HN LYS+ 81 54.78 +/-10.83 0.000% * 0.0898% (0.15 0.02 0.02) = 0.000% Distance limit 5.29 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 = 5.64, residual support = 28.1: * T HN VAL 80 - HN LYS+ 81 2.70 +/- 0.02 99.472% * 98.1802% (0.50 5.64 28.12) = 99.998% kept HN THR 39 - HN LYS+ 81 6.50 +/- 0.25 0.524% * 0.3234% (0.46 0.02 0.02) = 0.002% HN VAL 73 - HN LYS+ 81 15.13 +/- 0.55 0.003% * 0.4463% (0.64 0.02 0.02) = 0.000% HN VAL 73 - HN THR 106 23.49 +/- 3.15 0.001% * 0.4193% (0.60 0.02 0.02) = 0.000% HN THR 39 - HN THR 106 26.75 +/- 1.51 0.000% * 0.3038% (0.43 0.02 0.02) = 0.000% T HN VAL 80 - HN THR 106 28.24 +/- 1.65 0.000% * 0.3269% (0.47 0.02 0.02) = 0.000% Distance limit 5.26 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 = 4.03, residual support = 11.4: * HN TRP 51 - HN GLU- 50 3.47 +/- 0.35 99.216% * 99.5058% (0.91 4.03 11.43) = 99.996% kept HH2 TRP 51 - HN GLU- 50 8.04 +/- 0.30 0.784% * 0.4942% (0.91 0.02 11.43) = 0.004% Distance limit 4.80 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 = 0.934, support = 4.86, residual support = 26.0: * HG3 GLU- 50 - HN GLU- 50 3.41 +/- 0.36 53.721% * 98.6156% (0.94 4.87 26.04) = 99.860% kept O HB3 GLU- 50 - HN GLU- 50 3.51 +/- 0.17 46.230% * 0.1607% (0.37 0.02 26.04) = 0.140% HB2 GLU- 64 - HN GLU- 50 12.78 +/- 0.60 0.020% * 0.4271% (0.99 0.02 0.02) = 0.000% HG3 GLU- 56 - HN GLU- 50 12.68 +/- 1.22 0.023% * 0.2940% (0.68 0.02 0.02) = 0.000% HB2 TYR 83 - HN GLU- 50 16.22 +/- 0.64 0.005% * 0.0953% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 50 28.47 +/- 5.10 0.000% * 0.3412% (0.79 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN GLU- 50 19.93 +/- 0.50 0.001% * 0.0660% (0.15 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.253, support = 0.0135, residual support = 0.0135: HG2 PRO 52 - HN GLU- 50 9.24 +/- 0.19 56.216% * 21.7836% (0.37 0.02 0.02) = 67.750% kept HD3 LYS+ 55 - HN GLU- 50 10.67 +/- 1.53 28.416% * 10.1648% (0.17 0.02 0.02) = 15.980% HG13 ILE 19 - HN GLU- 50 11.80 +/- 0.67 13.535% * 14.4727% (0.25 0.02 0.02) = 10.838% HB2 GLN 16 - HN GLU- 50 16.56 +/- 0.77 1.833% * 53.5789% (0.92 0.02 0.02) = 5.432% Reference assignment not found: HB3 GLU- 50 - HN GLU- 50 Distance limit 5.20 A violated in 20 structures by 4.03 A, eliminated. Peak unassigned. Peak 728 (2.22, 8.34, 118.74 ppm): 14 chemical-shift based assignments, quality = 0.989, support = 3.44, residual support = 26.0: O HB2 GLU- 50 - HN GLU- 50 2.34 +/- 0.22 99.817% * 94.8941% (0.99 3.44 26.04) = 99.999% kept HA1 GLY 58 - HN GLU- 50 8.57 +/- 1.11 0.063% * 0.5410% (0.97 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 50 8.10 +/- 0.36 0.074% * 0.2474% (0.44 0.02 0.02) = 0.000% HB2 PRO 52 - HN GLU- 50 9.05 +/- 0.18 0.037% * 0.4787% (0.86 0.02 0.02) = 0.000% HG3 MET 97 - HN GLU- 50 13.15 +/- 0.93 0.004% * 0.5410% (0.97 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 50 16.37 +/- 0.44 0.001% * 0.5470% (0.98 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 50 17.05 +/- 1.05 0.001% * 0.5221% (0.94 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 50 16.07 +/- 2.26 0.002% * 0.1883% (0.34 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLU- 50 16.55 +/- 1.08 0.001% * 0.2071% (0.37 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 50 23.72 +/- 4.34 0.000% * 0.4787% (0.86 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 50 18.84 +/- 1.46 0.000% * 0.1229% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 50 28.47 +/- 5.10 0.000% * 0.5519% (0.99 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 50 57.01 +/-12.46 0.000% * 0.5095% (0.91 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 50 57.10 +/-12.60 0.000% * 0.1703% (0.31 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 729 (4.46, 8.34, 118.74 ppm): 8 chemical-shift based assignments, quality = 0.954, support = 4.87, residual support = 26.0: * O HA GLU- 50 - HN GLU- 50 2.89 +/- 0.02 99.967% * 98.3976% (0.95 4.87 26.04) = 100.000% kept HA ILE 100 - HN GLU- 50 13.29 +/- 0.45 0.011% * 0.3352% (0.79 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLU- 50 12.73 +/- 0.41 0.014% * 0.1721% (0.41 0.02 0.02) = 0.000% HA GLN 102 - HN GLU- 50 16.33 +/- 0.45 0.003% * 0.3352% (0.79 0.02 0.02) = 0.000% HB THR 24 - HN GLU- 50 15.43 +/- 0.55 0.004% * 0.0829% (0.20 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLU- 50 26.87 +/- 4.29 0.000% * 0.0733% (0.17 0.02 0.02) = 0.000% HA MET 118 - HN GLU- 50 39.12 +/- 7.05 0.000% * 0.3497% (0.83 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 50 55.62 +/-11.87 0.000% * 0.2539% (0.60 0.02 0.02) = 0.000% Distance limit 5.03 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 = 0.382, support = 0.0173, residual support = 0.0173: HA LEU 74 - HN GLU- 50 17.36 +/- 0.36 83.205% * 34.6865% (0.44 0.02 0.02) = 86.277% kept HA1 GLY 92 - HN GLU- 50 23.90 +/- 0.65 12.409% * 21.5112% (0.27 0.02 0.02) = 7.980% HA1 GLY 114 - HN GLU- 50 32.10 +/- 5.74 4.386% * 43.8022% (0.56 0.02 0.02) = 5.743% Distance limit 5.50 A violated in 20 structures by 11.86 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 = 0.676, support = 3.21, residual support = 14.9: HB2 SER 49 - HN GLU- 50 3.73 +/- 0.22 52.131% * 67.3814% (0.97 4.60 21.40) = 69.707% kept * HB3 SER 49 - HN GLU- 50 3.79 +/- 0.19 47.826% * 31.9184% (0.47 4.47 21.40) = 30.293% HB THR 38 - HN GLU- 50 12.90 +/- 0.37 0.030% * 0.2494% (0.83 0.02 0.02) = 0.000% HA THR 24 - HN GLU- 50 15.29 +/- 0.19 0.011% * 0.0665% (0.22 0.02 0.02) = 0.000% HB3 SER 85 - HN GLU- 50 19.68 +/- 0.91 0.002% * 0.1019% (0.34 0.02 0.02) = 0.000% HA VAL 125 - HN GLU- 50 52.66 +/-11.93 0.000% * 0.2825% (0.94 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 0.261, support = 0.0143, residual support = 0.0143: HD3 LYS+ 108 - HN THR 106 9.75 +/- 1.91 78.883% * 10.6289% (0.36 0.02 0.02) = 71.692% kept HB2 LYS+ 72 - HN LYS+ 81 14.45 +/- 0.74 10.038% * 19.6786% (0.68 0.02 0.02) = 16.890% HG3 LYS+ 72 - HN LYS+ 81 16.16 +/- 0.92 5.069% * 22.3360% (0.77 0.02 0.02) = 9.681% HB2 LYS+ 72 - HN THR 106 26.87 +/- 3.38 0.534% * 12.5566% (0.43 0.02 0.02) = 0.573% HG3 LYS+ 72 - HN THR 106 26.84 +/- 3.14 0.442% * 14.2522% (0.49 0.02 0.02) = 0.538% HB2 LYS+ 72 - HN GLU- 45 17.75 +/- 0.36 2.870% * 1.3047% (0.04 0.02 0.02) = 0.320% HG3 LYS+ 72 - HN GLU- 45 18.97 +/- 0.69 1.895% * 1.4809% (0.05 0.02 0.02) = 0.240% HD3 LYS+ 108 - HN LYS+ 81 37.29 +/- 2.73 0.030% * 16.6576% (0.57 0.02 0.02) = 0.043% HD3 LYS+ 108 - HN GLU- 45 26.42 +/- 3.44 0.240% * 1.1044% (0.04 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 20 structures by 4.25 A, eliminated. Peak unassigned. Peak 734 (4.50, 8.23, 118.79 ppm): 27 chemical-shift based assignments, quality = 0.792, support = 4.73, residual support = 9.13: * HB THR 79 - HN LYS+ 81 2.81 +/- 0.22 92.158% * 96.6107% (0.79 4.73 9.13) = 99.998% kept HB THR 46 - HN GLU- 45 4.32 +/- 0.17 7.608% * 0.0167% (0.03 0.02 32.57) = 0.001% HA SER 77 - HN LYS+ 81 9.67 +/- 0.22 0.059% * 0.4335% (0.84 0.02 0.02) = 0.000% HA GLN 102 - HN THR 106 10.72 +/- 1.57 0.107% * 0.0502% (0.10 0.02 0.02) = 0.000% HB THR 46 - HN LYS+ 81 11.65 +/- 0.34 0.020% * 0.1660% (0.32 0.02 0.02) = 0.000% HA LYS+ 32 - HN LYS+ 81 14.19 +/- 0.49 0.006% * 0.2504% (0.49 0.02 0.02) = 0.000% HB THR 79 - HN GLU- 45 13.16 +/- 0.27 0.009% * 0.0412% (0.08 0.02 0.02) = 0.000% HA ILE 100 - HN THR 106 15.82 +/- 1.75 0.006% * 0.0502% (0.10 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 45 14.15 +/- 0.34 0.006% * 0.0437% (0.08 0.02 0.02) = 0.000% HA LYS+ 55 - HN THR 106 18.75 +/- 2.49 0.002% * 0.1548% (0.30 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLU- 45 15.54 +/- 0.33 0.003% * 0.0253% (0.05 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 45 16.73 +/- 1.37 0.003% * 0.0307% (0.06 0.02 0.02) = 0.000% HA ILE 100 - HN GLU- 45 13.53 +/- 0.41 0.008% * 0.0099% (0.02 0.02 0.02) = 0.000% HA ILE 100 - HN LYS+ 81 20.09 +/- 0.37 0.001% * 0.0985% (0.19 0.02 0.02) = 0.000% HA LYS+ 55 - HN LYS+ 81 25.06 +/- 1.08 0.000% * 0.3038% (0.59 0.02 0.02) = 0.000% HA GLN 102 - HN GLU- 45 15.44 +/- 0.52 0.004% * 0.0099% (0.02 0.02 0.02) = 0.000% HA SER 77 - HN THR 106 28.17 +/- 2.32 0.000% * 0.2209% (0.43 0.02 0.02) = 0.000% HB THR 46 - HN THR 106 23.07 +/- 1.67 0.000% * 0.0846% (0.16 0.02 0.02) = 0.000% HA GLN 102 - HN LYS+ 81 24.00 +/- 0.60 0.000% * 0.0985% (0.19 0.02 0.02) = 0.000% HB THR 79 - HN THR 106 30.90 +/- 1.80 0.000% * 0.2080% (0.40 0.02 0.02) = 0.000% HA CYS 123 - HN THR 106 42.40 +/- 9.00 0.000% * 0.2209% (0.43 0.02 0.02) = 0.000% HA LYS+ 32 - HN THR 106 32.34 +/- 1.50 0.000% * 0.1276% (0.25 0.02 0.02) = 0.000% HA CYS 123 - HN LYS+ 81 59.49 +/-14.50 0.000% * 0.4335% (0.84 0.02 0.02) = 0.000% HA MET 126 - HN THR 106 50.46 +/-10.67 0.000% * 0.0846% (0.16 0.02 0.02) = 0.000% HA CYS 123 - HN GLU- 45 50.44 +/-12.03 0.000% * 0.0437% (0.08 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 81 66.55 +/-16.54 0.000% * 0.1660% (0.32 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 45 57.95 +/-13.62 0.000% * 0.0167% (0.03 0.02 0.02) = 0.000% Distance limit 5.24 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 = 0.0468, support = 6.2, residual support = 104.7: O HB3 GLU- 45 - HN GLU- 45 2.52 +/- 0.26 93.731% * 52.2769% (0.05 6.21 104.83) = 99.839% kept * HB VAL 80 - HN LYS+ 81 4.17 +/- 0.11 5.206% * 1.3046% (0.36 0.02 28.12) = 0.138% HG3 GLU- 107 - HN THR 106 6.43 +/- 0.82 0.546% * 1.6913% (0.47 0.02 8.99) = 0.019% HG3 GLN 102 - HN THR 106 12.52 +/- 2.68 0.114% * 0.5630% (0.16 0.02 0.02) = 0.001% HG3 GLU- 109 - HN THR 106 9.99 +/- 1.27 0.076% * 0.7600% (0.21 0.02 0.02) = 0.001% HG3 GLU- 75 - HN LYS+ 81 11.68 +/- 0.86 0.013% * 1.0825% (0.30 0.02 0.02) = 0.000% HG3 GLU- 18 - HN LYS+ 81 10.99 +/- 0.59 0.017% * 0.6280% (0.17 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 81 13.60 +/- 0.65 0.004% * 2.5410% (0.71 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 45 8.34 +/- 1.00 0.092% * 0.0718% (0.02 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 45 7.58 +/- 0.34 0.152% * 0.0325% (0.01 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 106 18.25 +/- 3.70 0.002% * 2.0063% (0.56 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 45 10.13 +/- 0.53 0.030% * 0.0865% (0.02 0.02 0.02) = 0.000% HG3 GLN 16 - HN LYS+ 81 18.31 +/- 1.18 0.001% * 2.7527% (0.77 0.02 0.02) = 0.000% HG3 GLU- 10 - HN LYS+ 81 20.53 +/- 2.54 0.000% * 2.8460% (0.79 0.02 0.02) = 0.000% HB3 PRO 112 - HN THR 106 18.30 +/- 3.50 0.003% * 0.4959% (0.14 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 81 15.17 +/- 0.39 0.002% * 0.4896% (0.14 0.02 0.02) = 0.000% HB3 ASN 15 - HN LYS+ 81 21.41 +/- 1.69 0.000% * 3.1105% (0.87 0.02 0.02) = 0.000% HB3 GLU- 45 - HN THR 106 20.66 +/- 2.01 0.000% * 1.6214% (0.45 0.02 0.02) = 0.000% HB2 PRO 52 - HN LYS+ 81 20.53 +/- 0.69 0.000% * 1.1910% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN THR 106 30.80 +/- 7.03 0.001% * 0.6907% (0.19 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 81 24.95 +/- 1.25 0.000% * 2.4252% (0.68 0.02 0.02) = 0.000% HG3 GLU- 54 - HN THR 106 24.01 +/- 2.74 0.000% * 1.5475% (0.43 0.02 0.02) = 0.000% HG3 GLU- 75 - HN THR 106 21.60 +/- 2.01 0.000% * 0.6907% (0.19 0.02 0.02) = 0.000% HG3 GLN 102 - HN LYS+ 81 22.87 +/- 1.55 0.000% * 0.8823% (0.25 0.02 0.02) = 0.000% HB2 PRO 52 - HN GLU- 45 15.39 +/- 0.19 0.002% * 0.0790% (0.02 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 45 15.38 +/- 1.48 0.002% * 0.0585% (0.02 0.02 0.02) = 0.000% HB2 PRO 52 - HN THR 106 24.25 +/- 1.83 0.000% * 0.7600% (0.21 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 45 19.42 +/- 1.56 0.001% * 0.1608% (0.04 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLU- 45 19.98 +/- 1.09 0.000% * 0.1825% (0.05 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 45 20.71 +/- 1.18 0.000% * 0.1887% (0.05 0.02 0.02) = 0.000% HB2 GLU- 50 - HN THR 106 22.04 +/- 1.89 0.000% * 0.3124% (0.09 0.02 0.02) = 0.000% HG3 GLU- 10 - HN THR 106 32.49 +/- 3.55 0.000% * 1.8160% (0.51 0.02 0.02) = 0.000% HG3 GLN 16 - HN THR 106 32.19 +/- 2.40 0.000% * 1.7564% (0.49 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 45 16.98 +/- 0.50 0.001% * 0.0416% (0.01 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 81 34.86 +/- 3.22 0.000% * 2.6506% (0.74 0.02 0.02) = 0.000% HB VAL 80 - HN THR 106 28.32 +/- 1.52 0.000% * 0.8325% (0.23 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 45 23.07 +/- 1.03 0.000% * 0.2062% (0.06 0.02 0.02) = 0.000% HB3 ASN 15 - HN THR 106 35.17 +/- 1.85 0.000% * 1.9848% (0.55 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 45 24.09 +/- 3.06 0.000% * 0.1757% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 81 41.28 +/- 5.43 0.000% * 3.1443% (0.88 0.02 0.02) = 0.000% HG3 GLU- 109 - HN LYS+ 81 36.74 +/- 3.38 0.000% * 1.1910% (0.33 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 45 25.65 +/- 3.41 0.000% * 0.0790% (0.02 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 45 30.68 +/- 4.80 0.000% * 0.2085% (0.06 0.02 0.02) = 0.000% HB3 PRO 112 - HN LYS+ 81 41.67 +/- 5.78 0.000% * 0.7772% (0.22 0.02 0.02) = 0.000% HG3 GLU- 18 - HN THR 106 34.33 +/- 1.26 0.000% * 0.4007% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LYS+ 81 50.60 +/-10.17 0.000% * 1.0825% (0.30 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 31.12 +/- 5.17 0.000% * 0.0515% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 45 40.72 +/- 8.49 0.000% * 0.0718% (0.02 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.00 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 = 0.0308, support = 5.69, residual support = 104.8: HG3 GLU- 45 - HN GLU- 45 3.22 +/- 0.27 98.693% * 64.3544% (0.03 5.69 104.83) = 99.937% kept HB VAL 40 - HN LYS+ 81 7.90 +/- 0.49 0.563% * 5.4124% (0.74 0.02 0.02) = 0.048% HG3 PRO 35 - HN LYS+ 81 9.82 +/- 0.39 0.140% * 4.7053% (0.64 0.02 0.02) = 0.010% HB VAL 40 - HN GLU- 45 7.80 +/- 0.25 0.557% * 0.3589% (0.05 0.02 0.02) = 0.003% HG3 GLU- 45 - HN LYS+ 81 13.51 +/- 0.57 0.021% * 3.4092% (0.46 0.02 0.02) = 0.001% HG2 PRO 112 - HN THR 106 18.25 +/- 3.70 0.008% * 1.7958% (0.24 0.02 0.02) = 0.000% HG3 PRO 35 - HN GLU- 45 14.25 +/- 0.49 0.015% * 0.3120% (0.04 0.02 0.02) = 0.000% HG3 GLU- 45 - HN THR 106 20.86 +/- 2.04 0.002% * 2.1753% (0.30 0.02 0.02) = 0.000% HB VAL 40 - HN THR 106 23.77 +/- 1.68 0.001% * 3.4536% (0.47 0.02 0.02) = 0.000% HG3 MET 118 - HN THR 106 32.83 +/- 6.97 0.001% * 3.0024% (0.41 0.02 0.02) = 0.000% HG3 PRO 35 - HN THR 106 33.77 +/- 1.70 0.000% * 3.0024% (0.41 0.02 0.02) = 0.000% HG3 MET 118 - HN LYS+ 81 51.89 +/-10.63 0.000% * 4.7053% (0.64 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 81 41.28 +/- 5.43 0.000% * 2.8144% (0.38 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 45 30.68 +/- 4.80 0.000% * 0.1866% (0.03 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 45 42.39 +/- 8.40 0.000% * 0.3120% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.415, support = 5.19, residual support = 28.1: QG2 VAL 80 - HN LYS+ 81 2.19 +/- 0.06 80.491% * 91.3749% (0.42 5.20 28.12) = 99.840% kept * QG2 VAL 105 - HN THR 106 3.19 +/- 0.70 17.633% * 0.6032% (0.71 0.02 1.72) = 0.144% QG1 VAL 105 - HN THR 106 4.13 +/- 0.15 1.859% * 0.6086% (0.72 0.02 1.72) = 0.015% QD1 LEU 17 - HN LYS+ 81 12.49 +/- 0.37 0.003% * 0.5422% (0.64 0.02 0.02) = 0.000% QG2 ILE 29 - HN LYS+ 81 12.07 +/- 0.35 0.003% * 0.3733% (0.44 0.02 0.02) = 0.000% QG2 VAL 62 - HN LYS+ 81 13.11 +/- 0.48 0.002% * 0.4539% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 106 14.55 +/- 2.33 0.002% * 0.4651% (0.55 0.02 0.02) = 0.000% QG2 VAL 73 - HN LYS+ 81 13.36 +/- 0.68 0.002% * 0.3946% (0.47 0.02 0.02) = 0.000% QG2 VAL 62 - HN THR 106 14.53 +/- 1.56 0.001% * 0.5083% (0.60 0.02 0.02) = 0.000% QG2 VAL 73 - HN THR 106 17.22 +/- 2.65 0.001% * 0.4419% (0.52 0.02 0.02) = 0.000% QG2 VAL 99 - HN LYS+ 81 12.90 +/- 0.52 0.002% * 0.1677% (0.20 0.02 0.02) = 0.000% HG12 ILE 68 - HN LYS+ 81 15.60 +/- 0.46 0.001% * 0.4539% (0.54 0.02 0.02) = 0.000% HG12 ILE 68 - HN THR 106 19.80 +/- 2.60 0.000% * 0.5083% (0.60 0.02 0.02) = 0.000% QG2 VAL 99 - HN THR 106 17.18 +/- 1.10 0.000% * 0.1878% (0.22 0.02 0.02) = 0.000% QG2 ILE 29 - HN THR 106 21.69 +/- 1.18 0.000% * 0.4180% (0.49 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 81 23.08 +/- 1.60 0.000% * 0.5434% (0.64 0.02 0.02) = 0.000% QD1 LEU 17 - HN THR 106 23.89 +/- 1.07 0.000% * 0.6072% (0.72 0.02 0.02) = 0.000% QG2 VAL 105 - HN LYS+ 81 24.79 +/- 1.68 0.000% * 0.5386% (0.64 0.02 0.02) = 0.000% QG2 VAL 80 - HN THR 106 24.16 +/- 1.26 0.000% * 0.3937% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LYS+ 81 39.84 +/- 4.08 0.000% * 0.4153% (0.49 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.08 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 = 0.979, support = 5.04, residual support = 31.2: QG1 VAL 65 - HN VAL 65 2.18 +/- 0.29 94.766% * 97.5362% (0.98 5.04 31.20) = 99.995% kept * QG2 VAL 65 - HN VAL 65 3.75 +/- 0.05 4.631% * 0.0609% (0.15 0.02 31.20) = 0.003% QG2 ILE 101 - HN VAL 65 5.62 +/- 0.39 0.362% * 0.3934% (1.00 0.02 17.01) = 0.002% QG2 ILE 48 - HN VAL 65 6.60 +/- 0.31 0.151% * 0.3665% (0.93 0.02 0.70) = 0.001% QG1 VAL 40 - HN VAL 65 8.37 +/- 0.47 0.041% * 0.0879% (0.22 0.02 0.02) = 0.000% QD1 ILE 68 - HN VAL 65 8.80 +/- 0.62 0.034% * 0.0781% (0.20 0.02 0.02) = 0.000% QG2 ILE 68 - HN VAL 65 11.02 +/- 0.15 0.007% * 0.2076% (0.53 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 65 12.23 +/- 0.36 0.004% * 0.2393% (0.61 0.02 0.02) = 0.000% QG2 THR 96 - HN VAL 65 14.84 +/- 0.26 0.001% * 0.3911% (0.99 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 65 14.76 +/- 0.57 0.001% * 0.2393% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HN VAL 65 17.19 +/- 0.62 0.000% * 0.1921% (0.49 0.02 0.02) = 0.000% QG2 VAL 94 - HN VAL 65 17.59 +/- 0.60 0.000% * 0.2076% (0.53 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.55 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 = 4.22, residual support = 33.0: HB3 GLU- 64 - HN VAL 65 3.18 +/- 0.26 99.709% * 86.1148% (0.22 4.22 32.98) = 99.998% kept HB3 GLU- 75 - HN VAL 65 9.62 +/- 0.48 0.158% * 0.4423% (0.24 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 65 12.36 +/- 1.72 0.050% * 0.4576% (0.25 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 65 11.70 +/- 1.03 0.055% * 0.3632% (0.20 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 65 17.18 +/- 2.30 0.008% * 0.8227% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN VAL 65 19.11 +/- 2.44 0.003% * 1.3326% (0.73 0.02 0.02) = 0.000% HB3 GLU- 56 - HN VAL 65 16.14 +/- 0.67 0.007% * 0.6260% (0.34 0.02 0.02) = 0.000% HB2 GLU- 18 - HN VAL 65 20.89 +/- 0.71 0.001% * 1.3326% (0.73 0.02 0.02) = 0.000% HB3 GLU- 54 - HN VAL 65 17.02 +/- 0.94 0.005% * 0.2832% (0.15 0.02 0.02) = 0.000% HG3 PRO 112 - HN VAL 65 26.07 +/- 4.53 0.001% * 1.4025% (0.76 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 65 26.58 +/- 4.48 0.000% * 0.9795% (0.53 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN VAL 65 27.18 +/- 1.62 0.000% * 1.5328% (0.83 0.02 0.02) = 0.000% HB3 PRO 31 - HN VAL 65 23.28 +/- 0.32 0.001% * 0.5102% (0.28 0.02 0.02) = 0.000% HB3 GLU- 10 - HN VAL 65 22.65 +/- 1.30 0.001% * 0.4086% (0.22 0.02 0.02) = 0.000% HB2 PRO 86 - HN VAL 65 26.79 +/- 0.79 0.000% * 0.9655% (0.53 0.02 0.02) = 0.000% HB3 MET 118 - HN VAL 65 39.68 +/- 8.66 0.000% * 1.5328% (0.83 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 65 35.00 +/- 7.19 0.000% * 0.8933% (0.49 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 744 (7.39, 7.57, 118.56 ppm): 2 chemical-shift based assignments, quality = 0.922, support = 5.47, residual support = 33.0: * T HN GLU- 64 - HN VAL 65 1.92 +/- 0.25 99.967% * 99.9217% (0.92 5.47 32.98) = 100.000% kept HE22 GLN 102 - HN VAL 65 8.01 +/- 0.99 0.033% * 0.0783% (0.20 0.02 0.92) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 745 (4.19, 7.57, 118.56 ppm): 5 chemical-shift based assignments, quality = 0.686, support = 4.74, residual support = 31.2: * O HA VAL 65 - HN VAL 65 2.92 +/- 0.00 99.961% * 98.5451% (0.69 4.74 31.20) = 100.000% kept HA VAL 73 - HN VAL 65 11.80 +/- 0.23 0.023% * 0.3671% (0.61 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 65 12.83 +/- 0.56 0.015% * 0.4799% (0.79 0.02 0.02) = 0.000% HA ASP- 82 - HN VAL 65 21.93 +/- 0.36 0.001% * 0.4395% (0.73 0.02 0.02) = 0.000% HA GLU- 12 - HN VAL 65 28.20 +/- 1.29 0.000% * 0.1683% (0.28 0.02 0.02) = 0.000% Distance limit 5.12 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 = 33.0: * O HA GLU- 64 - HN VAL 65 3.55 +/- 0.05 93.762% * 89.1741% (0.34 5.01 32.98) = 99.926% kept HA PRO 59 - HN VAL 65 5.80 +/- 0.52 5.860% * 1.0070% (0.96 0.02 0.38) = 0.071% HA ALA 42 - HN VAL 65 10.81 +/- 0.38 0.120% * 0.9051% (0.87 0.02 0.02) = 0.001% HA SER 49 - HN VAL 65 11.37 +/- 0.31 0.088% * 0.8356% (0.80 0.02 0.02) = 0.001% HA GLU- 75 - HN VAL 65 12.08 +/- 0.47 0.061% * 0.3916% (0.37 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 65 12.83 +/- 0.56 0.044% * 0.4039% (0.39 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 65 14.29 +/- 0.73 0.023% * 0.7577% (0.73 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 65 18.16 +/- 0.79 0.005% * 1.0228% (0.98 0.02 0.02) = 0.000% HA GLU- 107 - HN VAL 65 17.79 +/- 1.59 0.007% * 0.7168% (0.69 0.02 0.02) = 0.000% HA GLU- 56 - HN VAL 65 14.76 +/- 0.81 0.019% * 0.2323% (0.22 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 65 19.49 +/- 1.90 0.004% * 1.0228% (0.98 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 65 20.81 +/- 2.19 0.003% * 0.6329% (0.61 0.02 0.02) = 0.000% HA GLU- 10 - HN VAL 65 22.88 +/- 1.66 0.001% * 1.0228% (0.98 0.02 0.02) = 0.000% HA ALA 11 - HN VAL 65 25.75 +/- 1.55 0.001% * 0.8356% (0.80 0.02 0.02) = 0.000% HA ASN 119 - HN VAL 65 40.86 +/- 9.24 0.000% * 0.7168% (0.69 0.02 0.02) = 0.000% HA GLU- 12 - HN VAL 65 28.20 +/- 1.29 0.000% * 0.3221% (0.31 0.02 0.02) = 0.000% Distance limit 5.08 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 = 0.999, support = 3.3, residual support = 31.2: * O HB VAL 65 - HN VAL 65 2.66 +/- 0.23 99.405% * 95.2605% (1.00 3.30 31.20) = 99.999% kept HB ILE 101 - HN VAL 65 7.11 +/- 0.28 0.336% * 0.1012% (0.17 0.02 17.01) = 0.000% HB3 GLU- 75 - HN VAL 65 9.62 +/- 0.48 0.049% * 0.5766% (1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HN VAL 65 10.13 +/- 0.39 0.037% * 0.4417% (0.76 0.02 0.02) = 0.000% HG2 GLU- 45 - HN VAL 65 8.19 +/- 0.83 0.151% * 0.0892% (0.15 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 65 11.99 +/- 1.93 0.019% * 0.1607% (0.28 0.02 0.02) = 0.000% HB2 GLU- 56 - HN VAL 65 15.77 +/- 0.74 0.003% * 0.2813% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN VAL 65 23.94 +/- 3.24 0.000% * 0.4417% (0.76 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 65 26.58 +/- 4.48 0.000% * 0.4790% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN VAL 65 25.03 +/- 3.91 0.000% * 0.3970% (0.69 0.02 0.02) = 0.000% HG2 GLN 16 - HN VAL 65 23.12 +/- 1.28 0.000% * 0.2591% (0.45 0.02 0.02) = 0.000% HB2 MET 118 - HN VAL 65 38.72 +/- 8.33 0.000% * 0.5467% (0.94 0.02 0.02) = 0.000% HB VAL 87 - HN VAL 65 30.88 +/- 0.67 0.000% * 0.3041% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN VAL 65 41.90 +/-10.89 0.000% * 0.1784% (0.31 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 65 52.87 +/-13.94 0.000% * 0.4828% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.922, support = 4.72, residual support = 33.0: * HG2 GLU- 64 - HN VAL 65 3.69 +/- 0.52 82.955% * 98.5751% (0.92 4.72 32.98) = 99.974% kept HB2 LYS+ 44 - HN VAL 65 5.18 +/- 0.72 17.034% * 0.1258% (0.28 0.02 0.02) = 0.026% HB2 TYR 83 - HN VAL 65 17.72 +/- 0.39 0.008% * 0.1859% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 65 26.58 +/- 4.48 0.001% * 0.4102% (0.91 0.02 0.02) = 0.000% HB3 PRO 116 - HN VAL 65 35.22 +/- 7.41 0.001% * 0.3923% (0.87 0.02 0.02) = 0.000% HB3 PRO 86 - HN VAL 65 27.25 +/- 1.06 0.001% * 0.3107% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 749 (2.44, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.371, support = 5.69, residual support = 104.8: * HG3 GLU- 45 - HN GLU- 45 3.22 +/- 0.27 100.000% * 99.4918% (0.37 5.69 104.83) = 100.000% kept HG2 PRO 112 - HN GLU- 45 30.68 +/- 4.80 0.000% * 0.5082% (0.54 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.857, support = 3.71, residual support = 28.2: * QG2 VAL 62 - HN GLU- 45 3.52 +/- 0.40 98.355% * 95.8680% (0.86 3.71 28.17) = 99.994% kept QG2 VAL 80 - HN GLU- 45 8.21 +/- 0.40 0.746% * 0.3614% (0.60 0.02 0.02) = 0.003% QG2 ILE 29 - HN GLU- 45 9.67 +/- 0.35 0.288% * 0.4327% (0.72 0.02 0.02) = 0.001% QG2 VAL 99 - HN GLU- 45 9.18 +/- 0.46 0.368% * 0.2033% (0.34 0.02 0.02) = 0.001% QG2 VAL 73 - HN GLU- 45 11.91 +/- 0.36 0.078% * 0.4554% (0.76 0.02 0.02) = 0.000% QD1 LEU 17 - HN GLU- 45 12.70 +/- 0.28 0.054% * 0.5906% (0.98 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 45 14.11 +/- 2.05 0.042% * 0.5946% (0.99 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLU- 45 12.95 +/- 0.39 0.046% * 0.4772% (0.79 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLU- 45 15.77 +/- 2.17 0.023% * 0.5841% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 45 29.02 +/- 4.44 0.001% * 0.4327% (0.72 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.26, 8.21, 118.40 ppm): 14 chemical-shift based assignments, quality = 0.481, support = 6.2, residual support = 104.8: O HB3 GLU- 45 - HN GLU- 45 2.52 +/- 0.26 80.290% * 95.0343% (0.48 6.21 104.83) = 99.975% kept * HB2 LYS+ 44 - HN GLU- 45 3.43 +/- 0.51 19.618% * 0.0971% (0.15 0.02 24.22) = 0.025% HG3 GLU- 75 - HN GLU- 45 8.34 +/- 1.00 0.069% * 0.4070% (0.64 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 45 10.13 +/- 0.53 0.019% * 0.4569% (0.72 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 45 19.42 +/- 1.56 0.000% * 0.6168% (0.97 0.02 0.02) = 0.000% HB2 PRO 52 - HN GLU- 45 15.39 +/- 0.19 0.001% * 0.0971% (0.15 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLU- 45 19.98 +/- 1.09 0.000% * 0.3562% (0.56 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 45 20.71 +/- 1.18 0.000% * 0.3816% (0.60 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 45 24.09 +/- 3.06 0.000% * 0.6278% (0.99 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 45 23.07 +/- 1.03 0.000% * 0.4809% (0.76 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 45 30.68 +/- 4.80 0.000% * 0.6196% (0.97 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 31.12 +/- 5.17 0.000% * 0.3206% (0.50 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 45 25.65 +/- 3.41 0.000% * 0.0971% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 45 40.72 +/- 8.49 0.000% * 0.4070% (0.64 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.63 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 = 5.28, residual support = 24.2: * HB3 LYS+ 44 - HN GLU- 45 3.35 +/- 0.53 99.365% * 98.3892% (0.76 5.28 24.22) = 99.999% kept HB3 LEU 67 - HN GLU- 45 8.53 +/- 0.41 0.584% * 0.1216% (0.25 0.02 0.02) = 0.001% QB ALA 70 - HN GLU- 45 15.58 +/- 0.27 0.014% * 0.3906% (0.79 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 45 14.23 +/- 0.23 0.025% * 0.0965% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN GLU- 45 17.75 +/- 0.36 0.007% * 0.3351% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN GLU- 45 18.97 +/- 0.69 0.004% * 0.2762% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN GLU- 45 26.42 +/- 3.44 0.001% * 0.3906% (0.79 0.02 0.02) = 0.000% Distance limit 5.37 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 = 5.07, residual support = 32.6: * T HN THR 46 - HN GLU- 45 2.47 +/- 0.07 99.997% * 98.0082% (0.47 5.07 32.57) = 100.000% kept HN ALA 37 - HN GLU- 45 13.94 +/- 0.19 0.003% * 0.5455% (0.67 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 45 22.62 +/- 0.69 0.000% * 0.3560% (0.43 0.02 0.02) = 0.000% HN SER 124 - HN GLU- 45 51.98 +/-12.16 0.000% * 0.5766% (0.70 0.02 0.02) = 0.000% HN VAL 125 - HN GLU- 45 54.56 +/-13.07 0.000% * 0.5137% (0.63 0.02 0.02) = 0.000% Distance limit 4.86 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 = 5.38, residual support = 24.2: * T HN LYS+ 44 - HN GLU- 45 2.63 +/- 0.16 100.000% * 99.7798% (0.36 5.38 24.22) = 100.000% kept HN LEU 90 - HN GLU- 45 25.71 +/- 1.00 0.000% * 0.2202% (0.22 0.02 0.02) = 0.000% Distance limit 5.06 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 = 0.196, support = 6.21, residual support = 104.8: * O HB2 GLU- 45 - HN GLU- 45 3.50 +/- 0.27 98.960% * 84.4294% (0.20 6.21 104.83) = 99.989% kept HB3 GLU- 75 - HN GLU- 45 8.16 +/- 0.35 0.673% * 0.6142% (0.44 0.02 0.02) = 0.005% HB3 GLU- 64 - HN GLU- 45 9.94 +/- 0.54 0.208% * 1.3628% (0.98 0.02 0.02) = 0.003% HG3 GLU- 64 - HN GLU- 45 10.72 +/- 0.45 0.128% * 1.2692% (0.91 0.02 0.02) = 0.002% HB2 GLU- 18 - HN GLU- 45 15.88 +/- 0.84 0.013% * 0.9984% (0.72 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 45 18.80 +/- 0.68 0.004% * 1.3006% (0.93 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 45 19.06 +/- 0.34 0.004% * 1.3749% (0.99 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 45 19.84 +/- 0.95 0.003% * 1.3628% (0.98 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 23.09 +/- 2.98 0.002% * 1.3006% (0.93 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 45 24.21 +/- 2.12 0.001% * 0.8339% (0.60 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 20.79 +/- 0.78 0.002% * 0.3823% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 28.16 +/- 4.44 0.001% * 0.8894% (0.64 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 45 30.34 +/- 4.97 0.000% * 0.9444% (0.68 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 45 30.68 +/- 4.80 0.000% * 0.8339% (0.60 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 45 38.37 +/- 7.23 0.000% * 1.2692% (0.91 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 45 42.70 +/- 8.73 0.000% * 0.8339% (0.60 0.02 0.02) = 0.000% Distance limit 4.86 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 = 0.992, support = 2.25, residual support = 15.7: * HA ALA 42 - HN GLU- 45 3.25 +/- 0.12 99.363% * 93.0759% (0.99 2.25 15.68) = 99.997% kept HA SER 49 - HN GLU- 45 9.66 +/- 0.40 0.156% * 0.8275% (0.99 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 45 9.28 +/- 0.74 0.228% * 0.3823% (0.46 0.02 0.02) = 0.001% HA PRO 59 - HN GLU- 45 11.17 +/- 0.35 0.064% * 0.5697% (0.68 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 45 9.53 +/- 0.27 0.159% * 0.1122% (0.13 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 45 13.66 +/- 0.36 0.018% * 0.3113% (0.37 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 45 19.82 +/- 0.53 0.002% * 0.7656% (0.92 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 45 20.05 +/- 0.72 0.002% * 0.7656% (0.92 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 45 17.09 +/- 0.30 0.005% * 0.1846% (0.22 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 45 25.19 +/- 2.75 0.001% * 0.7656% (0.92 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 45 25.88 +/- 3.15 0.001% * 0.7656% (0.92 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 45 23.05 +/- 0.99 0.001% * 0.3718% (0.45 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 45 23.81 +/- 2.46 0.001% * 0.2829% (0.34 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 45 25.60 +/- 0.97 0.000% * 0.5365% (0.64 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 45 43.96 +/- 9.28 0.000% * 0.2829% (0.34 0.02 0.02) = 0.000% Distance limit 5.21 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 = 0.562, support = 1.24, residual support = 8.8: O HB2 SER 88 - HN SER 88 3.00 +/- 0.44 65.113% * 43.3931% (0.94 2.07 14.76) = 59.626% kept * O HA VAL 87 - HN SER 88 3.33 +/- 0.30 34.886% * 54.8413% (0.76 3.27 14.32) = 40.374% HB3 SER 49 - HN SER 88 25.32 +/- 1.73 0.000% * 0.4176% (0.94 0.02 0.02) = 0.000% HA2 GLY 71 - HN SER 88 25.34 +/- 1.42 0.000% * 0.3865% (0.87 0.02 0.02) = 0.000% HA ARG+ 53 - HN SER 88 27.70 +/- 1.87 0.000% * 0.2540% (0.57 0.02 0.02) = 0.000% HA VAL 105 - HN SER 88 39.78 +/- 1.80 0.000% * 0.1721% (0.39 0.02 0.02) = 0.000% HA LYS+ 110 - HN SER 88 47.64 +/- 4.01 0.000% * 0.3632% (0.82 0.02 0.02) = 0.000% HB THR 106 - HN SER 88 43.40 +/- 2.30 0.000% * 0.1721% (0.39 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.08 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 = 0.386, support = 3.25, residual support = 14.7: * O HB3 SER 88 - HN SER 88 3.64 +/- 0.31 63.266% * 91.7287% (0.39 3.27 14.76) = 99.492% kept HB2 SER 85 - HN SER 88 4.74 +/- 1.31 26.871% * 0.6116% (0.42 0.02 0.02) = 0.282% HD2 PRO 86 - HN SER 88 5.40 +/- 1.30 9.832% * 1.3372% (0.92 0.02 0.02) = 0.225% HD3 PRO 35 - HN SER 88 13.27 +/- 1.56 0.028% * 1.3612% (0.94 0.02 0.02) = 0.001% HB3 SER 27 - HN SER 88 23.26 +/- 1.61 0.001% * 0.9906% (0.68 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 88 23.37 +/- 1.63 0.001% * 0.6640% (0.46 0.02 0.02) = 0.000% HA GLU- 45 - HN SER 88 25.98 +/- 1.68 0.000% * 1.0426% (0.72 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 88 24.37 +/- 1.43 0.001% * 0.2389% (0.17 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 88 54.15 +/- 8.27 0.000% * 1.3612% (0.94 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 88 52.48 +/- 6.84 0.000% * 0.6640% (0.46 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 768 (8.11, 8.11, 118.45 ppm): 1 diagonal assignment: * HN SER 88 - HN SER 88 (0.88) kept Peak 769 (7.79, 8.11, 118.45 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 3.51, residual support = 14.3: * T HN VAL 87 - HN SER 88 3.77 +/- 0.68 98.344% * 98.8178% (0.93 3.51 14.32) = 99.993% kept HN ALA 93 - HN SER 88 7.91 +/- 0.79 1.653% * 0.4124% (0.68 0.02 0.02) = 0.007% HN THR 46 - HN SER 88 22.50 +/- 1.68 0.003% * 0.5566% (0.92 0.02 0.02) = 0.000% HN LYS+ 55 - HN SER 88 28.14 +/- 1.86 0.001% * 0.2131% (0.35 0.02 0.02) = 0.000% Distance limit 5.38 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 = 0.928, support = 0.0197, residual support = 0.0197: HA ASN 15 - HN SER 88 15.44 +/- 1.76 94.908% * 76.4148% (0.94 0.02 0.02) = 98.371% kept HA LEU 23 - HN SER 88 25.48 +/- 1.56 5.092% * 23.5852% (0.29 0.02 0.02) = 1.629% Distance limit 5.50 A violated in 20 structures by 9.94 A, eliminated. Peak unassigned. Peak 771 (4.39, 8.11, 118.45 ppm): 16 chemical-shift based assignments, quality = 0.87, support = 4.01, residual support = 14.8: * O HA SER 88 - HN SER 88 2.71 +/- 0.27 96.810% * 95.6540% (0.87 4.01 14.76) = 99.989% kept HA PRO 86 - HN SER 88 5.42 +/- 1.11 2.195% * 0.2717% (0.50 0.02 0.02) = 0.006% HA ALA 91 - HN SER 88 6.60 +/- 0.99 0.977% * 0.4314% (0.79 0.02 0.02) = 0.005% HA THR 95 - HN SER 88 13.26 +/- 1.31 0.008% * 0.4885% (0.89 0.02 0.02) = 0.000% HA HIS+ 14 - HN SER 88 15.46 +/- 3.38 0.009% * 0.1938% (0.35 0.02 0.02) = 0.000% HA ALA 37 - HN SER 88 17.31 +/- 1.57 0.002% * 0.2924% (0.53 0.02 0.02) = 0.000% HA SER 27 - HN SER 88 23.23 +/- 1.51 0.000% * 0.3132% (0.57 0.02 0.02) = 0.000% HA TRP 51 - HN SER 88 24.28 +/- 1.69 0.000% * 0.2123% (0.39 0.02 0.02) = 0.000% HA ASN 57 - HN SER 88 32.76 +/- 2.52 0.000% * 0.4984% (0.91 0.02 0.02) = 0.000% HA2 GLY 26 - HN SER 88 25.70 +/- 1.54 0.000% * 0.0797% (0.15 0.02 0.02) = 0.000% HA LYS+ 66 - HN SER 88 26.89 +/- 1.55 0.000% * 0.1022% (0.19 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 88 32.43 +/- 1.70 0.000% * 0.2315% (0.42 0.02 0.02) = 0.000% HA PRO 104 - HN SER 88 38.37 +/- 1.92 0.000% * 0.4480% (0.82 0.02 0.02) = 0.000% HB THR 61 - HN SER 88 31.93 +/- 1.67 0.000% * 0.1150% (0.21 0.02 0.02) = 0.000% HA PRO 112 - HN SER 88 49.78 +/- 5.81 0.000% * 0.3547% (0.65 0.02 0.02) = 0.000% HA PRO 116 - HN SER 88 55.24 +/- 8.68 0.000% * 0.3132% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 772 (4.90, 8.11, 118.45 ppm): 1 chemical-shift based assignment, quality = 0.354, support = 0.02, residual support = 0.02: HA ILE 19 - HN SER 88 12.71 +/- 1.65 100.000% *100.0000% (0.35 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.21 A, eliminated. Peak unassigned. Peak 773 (0.91, 8.11, 118.45 ppm): 13 chemical-shift based assignments, quality = 0.721, support = 3.89, residual support = 14.3: * QG2 VAL 87 - HN SER 88 2.03 +/- 0.26 99.992% * 95.6149% (0.72 3.89 14.32) = 100.000% kept QG2 VAL 80 - HN SER 88 12.43 +/- 1.31 0.002% * 0.4913% (0.72 0.02 0.02) = 0.000% QG1 VAL 80 - HN SER 88 12.93 +/- 1.83 0.002% * 0.2643% (0.39 0.02 0.02) = 0.000% QD1 LEU 17 - HN SER 88 12.56 +/- 1.30 0.002% * 0.1787% (0.26 0.02 0.02) = 0.000% QG2 VAL 40 - HN SER 88 16.13 +/- 1.24 0.001% * 0.4913% (0.72 0.02 0.02) = 0.000% QD1 LEU 67 - HN SER 88 17.78 +/- 1.32 0.000% * 0.5766% (0.85 0.02 0.02) = 0.000% QG1 VAL 47 - HN SER 88 20.32 +/- 1.55 0.000% * 0.5370% (0.79 0.02 0.02) = 0.000% HG12 ILE 68 - HN SER 88 25.83 +/- 1.44 0.000% * 0.3640% (0.53 0.02 0.02) = 0.000% QG2 VAL 105 - HN SER 88 33.14 +/- 2.24 0.000% * 0.1984% (0.29 0.02 0.02) = 0.000% QG1 VAL 105 - HN SER 88 31.67 +/- 2.29 0.000% * 0.1603% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN SER 88 48.34 +/- 4.92 0.000% * 0.4159% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN SER 88 57.57 +/-10.11 0.000% * 0.6081% (0.89 0.02 0.02) = 0.000% QG2 VAL 125 - HN SER 88 58.54 +/-13.84 0.000% * 0.0992% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 774 (7.90, 7.90, 118.11 ppm): 1 diagonal assignment: * HN LYS+ 44 - HN LYS+ 44 (0.78) kept Peak 775 (0.76, 7.90, 118.11 ppm): 5 chemical-shift based assignments, quality = 0.372, support = 5.31, residual support = 58.9: * HG3 LYS+ 44 - HN LYS+ 44 2.36 +/- 0.29 98.545% * 98.9957% (0.37 5.31 58.85) = 99.997% kept QG2 VAL 65 - HN LYS+ 44 5.17 +/- 0.48 1.332% * 0.1795% (0.18 0.02 0.02) = 0.002% QG2 ILE 48 - HN LYS+ 44 8.19 +/- 0.21 0.069% * 0.3118% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN LYS+ 44 9.24 +/- 0.66 0.034% * 0.3730% (0.37 0.02 0.02) = 0.000% QD1 ILE 68 - HN LYS+ 44 10.27 +/- 0.88 0.021% * 0.1400% (0.14 0.02 0.02) = 0.000% Distance limit 5.04 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 = 0.308, support = 4.16, residual support = 58.8: * O HB2 LYS+ 44 - HN LYS+ 44 3.18 +/- 0.53 88.906% * 90.1325% (0.31 4.16 58.85) = 99.937% kept HB3 GLU- 45 - HN LYS+ 44 4.96 +/- 0.31 9.216% * 0.3167% (0.23 0.02 24.22) = 0.036% HG3 GLU- 75 - HN LYS+ 44 7.02 +/- 0.94 1.424% * 1.1391% (0.81 0.02 0.02) = 0.020% HB VAL 80 - HN LYS+ 44 8.23 +/- 0.64 0.443% * 1.2015% (0.85 0.02 0.02) = 0.007% HG3 GLU- 54 - HN LYS+ 44 19.10 +/- 1.54 0.003% * 1.2257% (0.87 0.02 0.02) = 0.000% HG3 GLN 16 - HN LYS+ 44 18.65 +/- 1.12 0.003% * 0.3920% (0.28 0.02 0.02) = 0.000% HG3 GLU- 10 - HN LYS+ 44 19.93 +/- 1.09 0.002% * 0.4332% (0.31 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 44 25.01 +/- 2.74 0.001% * 1.1725% (0.83 0.02 0.02) = 0.000% HB3 ASN 15 - HN LYS+ 44 22.01 +/- 0.99 0.001% * 0.6182% (0.44 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 44 32.04 +/- 4.82 0.000% * 1.2421% (0.88 0.02 0.02) = 0.000% HB3 PRO 112 - HN LYS+ 44 32.43 +/- 5.14 0.000% * 0.9874% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LYS+ 44 42.09 +/- 8.99 0.000% * 1.1391% (0.81 0.02 0.02) = 0.000% Distance limit 4.93 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 = 4.74, residual support = 58.9: * O HA LYS+ 44 - HN LYS+ 44 2.81 +/- 0.04 99.995% * 99.5445% (0.69 4.74 58.85) = 100.000% kept HA1 GLY 26 - HN LYS+ 44 17.23 +/- 0.46 0.002% * 0.3332% (0.55 0.02 0.02) = 0.000% HA1 GLY 30 - HN LYS+ 44 15.59 +/- 0.36 0.003% * 0.1223% (0.20 0.02 0.02) = 0.000% Distance limit 5.30 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 = 0.225, support = 5.27, residual support = 20.9: * HB3 LEU 43 - HN LYS+ 44 3.48 +/- 0.31 87.761% * 87.8015% (0.23 5.27 20.92) = 99.861% kept HB VAL 62 - HN LYS+ 44 5.86 +/- 1.08 7.172% * 0.7024% (0.48 0.02 0.02) = 0.065% HB3 GLU- 75 - HN LYS+ 44 6.27 +/- 0.30 2.960% * 1.3150% (0.89 0.02 0.02) = 0.050% HB VAL 65 - HN LYS+ 44 7.04 +/- 1.13 2.065% * 0.8637% (0.58 0.02 0.02) = 0.023% HB ILE 101 - HN LYS+ 44 12.77 +/- 0.38 0.038% * 0.8637% (0.58 0.02 0.02) = 0.000% HG2 GLN 16 - HN LYS+ 44 19.45 +/- 1.02 0.003% * 1.2629% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LYS+ 44 29.93 +/- 3.90 0.000% * 1.3086% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LYS+ 44 31.01 +/- 4.61 0.000% * 1.3321% (0.90 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 44 32.04 +/- 4.82 0.000% * 1.0570% (0.72 0.02 0.02) = 0.000% HB2 MET 118 - HN LYS+ 44 43.09 +/- 8.98 0.000% * 1.1151% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LYS+ 44 46.28 +/-11.57 0.000% * 1.1151% (0.75 0.02 0.02) = 0.000% HB VAL 125 - HN LYS+ 44 56.72 +/-14.68 0.000% * 1.2629% (0.85 0.02 0.02) = 0.000% Distance limit 5.14 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 = 5.38, residual support = 24.2: * T HN GLU- 45 - HN LYS+ 44 2.63 +/- 0.16 99.994% * 98.5538% (0.62 5.38 24.22) = 100.000% kept HN ALA 33 - HN LYS+ 44 14.66 +/- 0.29 0.004% * 0.5152% (0.87 0.02 0.02) = 0.000% HN VAL 105 - HN LYS+ 44 19.17 +/- 1.15 0.001% * 0.2393% (0.41 0.02 0.02) = 0.000% HN VAL 94 - HN LYS+ 44 18.90 +/- 0.46 0.001% * 0.2195% (0.37 0.02 0.02) = 0.000% HN ALA 11 - HN LYS+ 44 21.20 +/- 0.84 0.000% * 0.3238% (0.55 0.02 0.02) = 0.000% HN GLN 16 - HN LYS+ 44 19.76 +/- 0.56 0.001% * 0.1484% (0.25 0.02 0.02) = 0.000% Distance limit 5.37 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 = 0.875, support = 4.74, residual support = 58.9: * O HB3 LYS+ 44 - HN LYS+ 44 2.74 +/- 0.54 97.439% * 98.4600% (0.87 4.74 58.85) = 99.995% kept HB3 LEU 67 - HN LYS+ 44 6.11 +/- 0.35 1.362% * 0.2372% (0.50 0.02 0.02) = 0.003% HG13 ILE 48 - HN LYS+ 44 6.48 +/- 0.29 1.002% * 0.1165% (0.25 0.02 0.02) = 0.001% HG2 PRO 59 - HN LYS+ 44 9.17 +/- 0.54 0.143% * 0.0646% (0.14 0.02 0.02) = 0.000% QB ALA 70 - HN LYS+ 44 13.40 +/- 0.23 0.012% * 0.4180% (0.88 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 44 13.82 +/- 0.27 0.010% * 0.2039% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LYS+ 44 12.07 +/- 0.39 0.024% * 0.0646% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN LYS+ 44 15.24 +/- 0.31 0.006% * 0.1429% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN LYS+ 44 16.53 +/- 0.68 0.003% * 0.1045% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN LYS+ 44 27.48 +/- 3.03 0.000% * 0.1878% (0.40 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 781 (0.91, 7.90, 118.11 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD1 LEU 67 - HN LYS+ 44 5.73 +/- 0.49 24.025% * 12.4667% (0.85 0.02 0.02) = 29.163% QG1 VAL 47 - HN LYS+ 44 5.78 +/- 0.51 22.186% * 11.8192% (0.81 0.02 19.26) = 25.533% QG2 VAL 40 - HN LYS+ 44 5.70 +/- 0.17 22.189% * 11.0080% (0.75 0.02 2.32) = 23.783% QG1 VAL 80 - HN LYS+ 44 6.11 +/- 1.16 23.203% * 6.4149% (0.44 0.02 0.02) = 14.493% QG2 VAL 80 - HN LYS+ 44 6.92 +/- 0.53 7.482% * 9.0527% (0.62 0.02 0.02) = 6.595% HG12 ILE 68 - HN LYS+ 44 10.88 +/- 0.34 0.462% * 6.4149% (0.44 0.02 0.02) = 0.289% QD1 LEU 17 - HN LYS+ 44 11.68 +/- 0.28 0.296% * 2.9341% (0.20 0.02 0.02) = 0.084% QG1 VAL 105 - HN LYS+ 44 14.71 +/- 1.79 0.090% * 2.6081% (0.18 0.02 0.02) = 0.023% QG2 VAL 87 - HN LYS+ 44 18.37 +/- 0.56 0.020% * 11.0080% (0.75 0.02 0.02) = 0.021% QG2 VAL 105 - HN LYS+ 44 16.45 +/- 1.83 0.047% * 3.2862% (0.23 0.02 0.02) = 0.015% HG3 LYS+ 110 - HN LYS+ 44 30.24 +/- 4.01 0.001% * 7.4613% (0.51 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN LYS+ 44 42.37 +/- 8.86 0.000% * 12.9180% (0.89 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 44 47.12 +/-12.27 0.001% * 2.6081% (0.18 0.02 0.02) = 0.000% Peak unassigned. Peak 782 (1.80, 7.90, 118.11 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 LYS+ 63 - HN LYS+ 44 10.61 +/- 0.60 38.809% * 11.0755% (0.69 0.02 0.02) = 42.353% HB3 LYS+ 63 - HN LYS+ 44 11.32 +/- 0.49 25.931% * 14.4923% (0.90 0.02 0.02) = 37.030% HB2 ARG+ 84 - HN LYS+ 44 13.09 +/- 0.85 11.370% * 5.9580% (0.37 0.02 0.02) = 6.675% HG2 ARG+ 84 - HN LYS+ 44 13.52 +/- 1.26 10.164% * 5.4391% (0.34 0.02 0.02) = 5.448% HB3 GLU- 18 - HN LYS+ 44 13.70 +/- 0.37 8.193% * 4.9435% (0.31 0.02 0.02) = 3.991% HD3 LYS+ 72 - HN LYS+ 44 16.59 +/- 0.85 2.786% * 6.4974% (0.41 0.02 0.02) = 1.784% HG2 PRO 31 - HN LYS+ 44 18.83 +/- 0.32 1.219% * 11.6046% (0.72 0.02 0.02) = 1.394% HG3 ARG+ 53 - HN LYS+ 44 19.68 +/- 0.89 0.964% * 8.7900% (0.55 0.02 0.02) = 0.835% HB3 LYS+ 108 - HN LYS+ 44 26.50 +/- 2.57 0.186% * 14.4923% (0.90 0.02 0.02) = 0.265% HB2 GLU- 109 - HN LYS+ 44 27.31 +/- 3.14 0.164% * 8.2049% (0.51 0.02 0.02) = 0.133% HG3 LYS+ 108 - HN LYS+ 44 26.84 +/- 3.05 0.186% * 4.4730% (0.28 0.02 0.02) = 0.082% HD3 LYS+ 117 - HN LYS+ 44 41.55 +/- 8.54 0.028% * 4.0294% (0.25 0.02 0.02) = 0.011% 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 30.79 +/- 4.13 100.000% *100.0000% (0.18 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 25.29 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 = 0.603, support = 1.88, residual support = 6.94: O HA PRO 59 - HN LYS+ 60 2.54 +/- 0.20 98.607% * 82.6406% (0.60 1.88 6.94) = 99.977% kept HA GLU- 64 - HN LYS+ 60 5.42 +/- 0.40 1.280% * 1.4200% (0.98 0.02 5.51) = 0.022% HA GLU- 56 - HN LYS+ 60 11.85 +/- 0.54 0.011% * 1.2992% (0.89 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 60 9.19 +/- 0.39 0.053% * 0.2235% (0.15 0.02 0.02) = 0.000% HA GLU- 107 - HN LYS+ 60 15.16 +/- 2.88 0.005% * 1.3373% (0.92 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 60 11.30 +/- 0.56 0.015% * 0.3657% (0.25 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 60 14.80 +/- 0.55 0.003% * 0.9951% (0.68 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 60 16.49 +/- 0.66 0.002% * 1.4359% (0.99 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 60 16.45 +/- 3.11 0.005% * 0.4942% (0.34 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 60 13.24 +/- 2.08 0.010% * 0.2235% (0.15 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 60 13.00 +/- 0.49 0.007% * 0.2867% (0.20 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 60 18.96 +/- 0.89 0.001% * 1.2992% (0.89 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 60 16.41 +/- 1.00 0.002% * 0.4942% (0.34 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 60 22.93 +/- 0.77 0.000% * 0.9951% (0.68 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 60 25.96 +/- 1.91 0.000% * 1.2101% (0.83 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 60 24.95 +/- 0.65 0.000% * 0.9372% (0.64 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 60 23.29 +/- 2.05 0.000% * 0.4942% (0.34 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 60 27.20 +/- 0.77 0.000% * 0.9951% (0.68 0.02 0.02) = 0.000% HA ASN 119 - HN LYS+ 60 37.85 +/- 7.86 0.000% * 1.3373% (0.92 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 60 31.69 +/- 0.95 0.000% * 0.5437% (0.37 0.02 0.02) = 0.000% HA VAL 122 - HN LYS+ 60 42.67 +/-10.03 0.000% * 0.6495% (0.45 0.02 0.02) = 0.000% HB3 CYS 121 - HN LYS+ 60 41.39 +/- 8.33 0.000% * 0.3225% (0.22 0.02 0.02) = 0.000% Reference assignment not found: HA LYS+ 60 - HN LYS+ 60 Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 786 (7.43, 8.83, 118.01 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 4.15, residual support = 21.3: * T HN THR 61 - HN LYS+ 60 2.55 +/- 0.41 98.373% * 99.9012% (0.96 4.15 21.26) = 99.998% kept HN GLU- 64 - HN LYS+ 60 5.37 +/- 0.62 1.627% * 0.0988% (0.20 0.02 5.51) = 0.002% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 787 (1.84, 8.83, 118.01 ppm): 12 chemical-shift based assignments, quality = 0.939, support = 1.88, residual support = 6.92: O HB2 PRO 59 - HN LYS+ 60 2.49 +/- 0.46 72.464% * 94.2971% (0.94 1.88 6.94) = 99.712% kept * O HB3 LYS+ 60 - HN LYS+ 60 3.18 +/- 0.67 26.646% * 0.7281% (0.68 0.02 53.40) = 0.283% HD2 PRO 59 - HN LYS+ 60 5.30 +/- 0.19 0.847% * 0.3615% (0.34 0.02 6.94) = 0.004% HB2 LYS+ 66 - HN LYS+ 60 9.43 +/- 0.55 0.026% * 1.0229% (0.96 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 60 11.38 +/- 1.12 0.012% * 0.6429% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 60 17.12 +/- 4.00 0.002% * 0.5159% (0.48 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 60 17.81 +/- 3.25 0.001% * 0.2643% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 60 20.85 +/- 0.61 0.000% * 0.6857% (0.64 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 60 23.38 +/- 4.59 0.001% * 0.1647% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 60 23.05 +/- 1.03 0.000% * 0.3615% (0.34 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 60 25.07 +/- 0.80 0.000% * 0.3978% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 60 33.81 +/- 7.07 0.000% * 0.5576% (0.52 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.79 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 = 4.63, residual support = 53.3: * HG3 LYS+ 60 - HN LYS+ 60 2.92 +/- 0.94 81.339% * 94.7910% (0.60 4.63 53.40) = 99.908% kept HG2 PRO 59 - HN LYS+ 60 4.74 +/- 0.47 14.046% * 0.4095% (0.60 0.02 6.94) = 0.075% HG13 ILE 48 - HN LYS+ 60 5.59 +/- 0.54 4.288% * 0.2775% (0.41 0.02 0.17) = 0.015% HG3 LYS+ 55 - HN LYS+ 60 11.55 +/- 1.90 0.125% * 0.5639% (0.83 0.02 0.02) = 0.001% HD3 LYS+ 44 - HN LYS+ 60 9.79 +/- 0.84 0.142% * 0.3286% (0.48 0.02 0.02) = 0.001% QG2 THR 38 - HN LYS+ 60 14.02 +/- 0.44 0.014% * 0.4637% (0.68 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 60 13.22 +/- 0.71 0.023% * 0.1182% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LYS+ 60 17.30 +/- 0.73 0.005% * 0.5639% (0.83 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 60 14.08 +/- 0.46 0.014% * 0.1503% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LYS+ 60 25.59 +/- 3.94 0.001% * 0.5406% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN LYS+ 60 25.57 +/- 3.40 0.000% * 0.6055% (0.89 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 60 19.26 +/- 0.38 0.002% * 0.1042% (0.15 0.02 0.02) = 0.000% QB ALA 91 - HN LYS+ 60 26.30 +/- 0.54 0.000% * 0.4095% (0.60 0.02 0.02) = 0.000% HG LEU 90 - HN LYS+ 60 32.99 +/- 1.77 0.000% * 0.6736% (0.99 0.02 0.02) = 0.000% Distance limit 5.13 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 = 0.993, support = 4.77, residual support = 53.4: * O HA LYS+ 60 - HN LYS+ 60 2.92 +/- 0.03 98.257% * 97.1315% (0.99 4.77 53.40) = 99.994% kept HB THR 61 - HN LYS+ 60 6.01 +/- 0.38 1.400% * 0.3540% (0.86 0.02 21.26) = 0.005% HA ASN 57 - HN LYS+ 60 8.47 +/- 0.56 0.178% * 0.1392% (0.34 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 60 10.77 +/- 0.45 0.041% * 0.4045% (0.99 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 60 9.48 +/- 1.35 0.118% * 0.0909% (0.22 0.02 0.02) = 0.000% HA2 GLY 26 - HN LYS+ 60 16.93 +/- 2.17 0.004% * 0.3119% (0.76 0.02 0.02) = 0.000% HA SER 27 - HN LYS+ 60 18.09 +/- 0.70 0.002% * 0.4001% (0.98 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 60 23.23 +/- 0.47 0.000% * 0.4045% (0.99 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 60 22.66 +/- 0.54 0.000% * 0.1260% (0.31 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 60 30.93 +/- 1.83 0.000% * 0.2964% (0.72 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 60 33.53 +/- 0.63 0.000% * 0.3409% (0.83 0.02 0.02) = 0.000% Distance limit 5.25 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 = 4.66, residual support = 53.4: * HD3 LYS+ 60 - HN LYS+ 60 3.85 +/- 0.91 98.921% * 97.2841% (0.96 4.66 53.40) = 99.998% kept QG2 THR 24 - HN LYS+ 60 9.63 +/- 0.48 0.748% * 0.1623% (0.37 0.02 0.02) = 0.001% QB ALA 42 - HN LYS+ 60 12.68 +/- 0.41 0.132% * 0.2970% (0.68 0.02 0.02) = 0.000% HG12 ILE 29 - HN LYS+ 60 13.90 +/- 0.54 0.075% * 0.2970% (0.68 0.02 0.02) = 0.000% HG13 ILE 29 - HN LYS+ 60 13.91 +/- 0.65 0.082% * 0.2105% (0.48 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 60 17.79 +/- 0.48 0.017% * 0.4315% (0.99 0.02 0.02) = 0.000% HG LEU 17 - HN LYS+ 60 18.55 +/- 0.57 0.014% * 0.4286% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 60 19.58 +/- 0.46 0.009% * 0.2275% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LYS+ 60 25.43 +/- 1.21 0.002% * 0.3992% (0.92 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 60 33.68 +/- 1.15 0.000% * 0.2623% (0.60 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.70, 8.83, 118.01 ppm): 12 chemical-shift based assignments, quality = 0.932, support = 0.22, residual support = 0.115: QG1 VAL 65 - HN LYS+ 60 4.02 +/- 0.80 55.030% * 64.6623% (0.99 0.23 0.12) = 93.840% kept QG2 ILE 48 - HN LYS+ 60 4.51 +/- 0.32 25.909% * 5.2144% (0.94 0.02 0.17) = 3.563% QG2 ILE 101 - HN LYS+ 60 4.96 +/- 0.38 17.516% * 5.5363% (1.00 0.02 0.02) = 2.557% QG1 VAL 62 - HN LYS+ 60 7.42 +/- 0.26 1.320% * 0.8542% (0.15 0.02 0.02) = 0.030% QG2 ILE 68 - HN LYS+ 60 14.38 +/- 0.50 0.025% * 3.3579% (0.60 0.02 0.02) = 0.002% QG1 VAL 40 - HN LYS+ 60 11.87 +/- 0.71 0.079% * 0.9696% (0.17 0.02 0.02) = 0.002% QD1 ILE 68 - HN LYS+ 60 11.95 +/- 0.73 0.085% * 0.8542% (0.15 0.02 0.02) = 0.002% QG2 THR 96 - HN LYS+ 60 17.06 +/- 0.49 0.009% * 5.3429% (0.96 0.02 0.02) = 0.001% QD1 ILE 19 - HN LYS+ 60 16.74 +/- 0.61 0.010% * 3.8029% (0.68 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 60 16.41 +/- 0.63 0.011% * 2.9128% (0.52 0.02 0.02) = 0.001% QG2 VAL 94 - HN LYS+ 60 19.51 +/- 0.79 0.004% * 3.3579% (0.60 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 60 19.47 +/- 0.63 0.004% * 3.1344% (0.56 0.02 0.02) = 0.000% Reference assignment not found: QG2 VAL 65 - HN LYS+ 60 Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. 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 = 4.53, residual support = 12.2: * T HN GLY 26 - HN ASP- 25 2.37 +/- 0.20 100.000% * 99.2188% (0.86 4.53 12.18) = 100.000% kept HN SER 88 - HN ASP- 25 28.44 +/- 1.55 0.000% * 0.4952% (0.98 0.02 0.02) = 0.000% HN VAL 122 - HN ASP- 25 45.55 +/-12.21 0.000% * 0.2860% (0.56 0.02 0.02) = 0.000% Distance limit 4.63 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 = 0.919, support = 3.44, residual support = 25.0: * O HB2 ASP- 25 - HN ASP- 25 2.29 +/- 0.11 99.997% * 98.3394% (0.92 3.44 24.98) = 100.000% kept HE3 LYS+ 20 - HN ASP- 25 13.34 +/- 0.96 0.003% * 0.6071% (0.98 0.02 0.02) = 0.000% HB2 PHE 34 - HN ASP- 25 20.39 +/- 0.37 0.000% * 0.5173% (0.83 0.02 0.02) = 0.000% HG2 MET 118 - HN ASP- 25 39.84 +/-10.79 0.000% * 0.4498% (0.72 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 25 28.58 +/- 5.62 0.000% * 0.0864% (0.14 0.02 0.02) = 0.000% Distance limit 5.08 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 = 6.09, residual support = 23.5: * T HN THR 24 - HN ASP- 25 2.62 +/- 0.09 100.000% *100.0000% (0.76 6.09 23.50) = 100.000% kept Distance limit 5.15 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 2.90 +/- 0.02 99.999% * 99.5101% (0.98 4.04 24.98) = 100.000% kept HA LYS+ 72 - HN ASP- 25 19.39 +/- 0.44 0.001% * 0.3646% (0.72 0.02 0.02) = 0.000% HA LYS+ 78 - HN ASP- 25 24.91 +/- 0.63 0.000% * 0.1252% (0.25 0.02 0.02) = 0.000% Distance limit 5.17 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 3.18 +/- 0.24 99.966% * 98.6536% (0.41 3.44 24.98) = 100.000% kept HA VAL 47 - HN ASP- 25 12.26 +/- 0.38 0.034% * 1.3464% (0.96 0.02 0.02) = 0.000% Distance limit 5.39 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 = 0.171, support = 0.0124, residual support = 0.0124: HA SER 27 - HN ASP- 25 6.81 +/- 0.27 74.838% * 3.1497% (0.28 0.02 0.02) = 61.755% kept HA ASN 57 - HN ASP- 25 10.40 +/- 1.58 9.607% * 10.7161% (0.94 0.02 0.02) = 26.972% HA TRP 51 - HN ASP- 25 9.21 +/- 0.32 12.548% * 1.7479% (0.15 0.02 0.02) = 5.746% HA PRO 104 - HN ASP- 25 15.33 +/- 2.27 0.879% * 11.3032% (0.99 0.02 0.02) = 2.604% HA LYS+ 66 - HN ASP- 25 14.30 +/- 0.60 0.922% * 5.5141% (0.48 0.02 0.02) = 1.332% HA THR 95 - HN ASP- 25 18.22 +/- 0.70 0.209% * 10.9326% (0.96 0.02 0.02) = 0.599% HA HIS+ 14 - HN ASP- 25 19.88 +/- 2.56 0.173% * 8.2261% (0.72 0.02 0.02) = 0.373% HA LYS+ 60 - HN ASP- 25 15.08 +/- 0.89 0.707% * 1.9839% (0.17 0.02 0.02) = 0.368% HA PRO 112 - HN ASP- 25 28.42 +/- 5.52 0.034% * 10.9326% (0.96 0.02 0.02) = 0.097% HA PRO 86 - HN ASP- 25 27.37 +/- 0.82 0.018% * 9.8265% (0.86 0.02 0.02) = 0.047% HA PRO 116 - HN ASP- 25 35.14 +/- 8.16 0.015% * 10.4574% (0.92 0.02 0.02) = 0.042% HA SER 88 - HN ASP- 25 28.07 +/- 1.89 0.017% * 6.8710% (0.60 0.02 0.02) = 0.031% HA ALA 91 - HN ASP- 25 27.91 +/- 0.99 0.016% * 5.5141% (0.48 0.02 0.02) = 0.023% HA ALA 37 - HN ASP- 25 28.03 +/- 0.34 0.015% * 2.8247% (0.25 0.02 0.02) = 0.011% Reference assignment not found: HB THR 24 - HN ASP- 25 Distance limit 5.50 A violated in 20 structures by 1.31 A, eliminated. Peak unassigned. Peak 801 (1.73, 7.61, 117.98 ppm): 5 chemical-shift based assignments, quality = 0.446, support = 3.35, residual support = 10.8: * HB3 LEU 23 - HN ASP- 25 3.14 +/- 0.45 99.974% * 97.3417% (0.45 3.35 10.85) = 100.000% kept HB2 GLN 16 - HN ASP- 25 15.75 +/- 1.05 0.009% * 1.0827% (0.83 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 25 15.42 +/- 0.75 0.011% * 0.7862% (0.60 0.02 0.02) = 0.000% HB2 LEU 17 - HN ASP- 25 16.83 +/- 0.32 0.005% * 0.2565% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ASP- 25 38.45 +/-10.07 0.001% * 0.5329% (0.41 0.02 0.02) = 0.000% Distance limit 5.27 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 = 0.993, support = 3.35, residual support = 10.8: * HB2 LEU 23 - HN ASP- 25 3.03 +/- 0.32 98.304% * 96.1196% (0.99 3.35 10.85) = 99.998% kept HB3 LYS+ 55 - HN ASP- 25 7.12 +/- 1.60 1.573% * 0.1007% (0.17 0.02 0.02) = 0.002% HB3 ARG+ 53 - HN ASP- 25 10.62 +/- 0.70 0.061% * 0.2799% (0.48 0.02 0.02) = 0.000% HB ILE 29 - HN ASP- 25 12.12 +/- 0.31 0.027% * 0.5309% (0.92 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASP- 25 14.59 +/- 0.78 0.010% * 0.4395% (0.76 0.02 0.02) = 0.000% HB2 GLU- 10 - HN ASP- 25 15.69 +/- 2.78 0.011% * 0.3488% (0.60 0.02 0.02) = 0.000% HB3 GLN 16 - HN ASP- 25 15.28 +/- 0.87 0.007% * 0.1007% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ASP- 25 20.99 +/- 0.84 0.001% * 0.5309% (0.92 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASP- 25 20.28 +/- 0.45 0.001% * 0.1775% (0.31 0.02 0.02) = 0.000% HG3 PRO 31 - HN ASP- 25 18.47 +/- 0.49 0.002% * 0.0887% (0.15 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASP- 25 48.32 +/-14.18 0.001% * 0.1962% (0.34 0.02 0.02) = 0.000% HB2 PRO 112 - HN ASP- 25 29.29 +/- 5.92 0.000% * 0.4551% (0.79 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ASP- 25 20.64 +/- 0.49 0.001% * 0.1007% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 25 28.58 +/- 5.62 0.000% * 0.1818% (0.31 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASP- 25 35.87 +/- 8.68 0.000% * 0.3488% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 803 (1.55, 7.61, 117.98 ppm): 9 chemical-shift based assignments, quality = 0.975, support = 5.99, residual support = 23.5: * QG2 THR 24 - HN ASP- 25 3.49 +/- 0.78 99.499% * 98.3792% (0.98 5.99 23.50) = 99.999% kept HG13 ILE 29 - HN ASP- 25 10.65 +/- 0.83 0.194% * 0.3095% (0.92 0.02 0.02) = 0.001% HG12 ILE 29 - HN ASP- 25 10.67 +/- 0.77 0.230% * 0.2562% (0.76 0.02 0.02) = 0.001% HG LEU 17 - HN ASP- 25 14.32 +/- 0.30 0.033% * 0.1144% (0.34 0.02 0.02) = 0.000% QB ALA 42 - HN ASP- 25 17.66 +/- 0.38 0.009% * 0.2562% (0.76 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 25 15.42 +/- 0.37 0.021% * 0.1035% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ASP- 25 16.66 +/- 1.63 0.013% * 0.1378% (0.41 0.02 0.02) = 0.000% HB3 LEU 90 - HN ASP- 25 27.58 +/- 1.54 0.001% * 0.2800% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ASP- 25 27.96 +/- 0.58 0.001% * 0.1632% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 804 (8.58, 8.59, 117.77 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (0.91) kept Peak 805 (4.00, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 4.25, residual support = 24.9: * O HA THR 38 - HN THR 39 2.29 +/- 0.04 99.996% * 98.8092% (0.83 4.25 24.90) = 100.000% kept HB THR 95 - HN THR 39 12.62 +/- 0.52 0.004% * 0.5371% (0.95 0.02 0.02) = 0.000% HA1 GLY 92 - HN THR 39 22.39 +/- 0.72 0.000% * 0.4042% (0.72 0.02 0.02) = 0.000% HA VAL 13 - HN THR 39 26.70 +/- 1.36 0.000% * 0.2495% (0.44 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.989, support = 4.37, residual support = 12.6: * QG2 THR 39 - HN THR 39 2.95 +/- 0.19 99.599% * 97.6288% (0.99 4.37 12.61) = 99.999% kept HG3 LYS+ 81 - HN THR 39 8.40 +/- 1.13 0.304% * 0.1525% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN THR 39 12.40 +/- 1.15 0.021% * 0.4230% (0.94 0.02 0.02) = 0.000% HG LEU 67 - HN THR 39 10.76 +/- 0.72 0.054% * 0.0996% (0.22 0.02 0.02) = 0.000% HG13 ILE 68 - HN THR 39 15.83 +/- 0.74 0.005% * 0.4230% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 39 16.21 +/- 0.37 0.004% * 0.2893% (0.64 0.02 0.02) = 0.000% HB3 LEU 17 - HN THR 39 16.07 +/- 0.45 0.004% * 0.2005% (0.44 0.02 0.02) = 0.000% QB ALA 93 - HN THR 39 15.70 +/- 0.62 0.005% * 0.1115% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 39 18.48 +/- 0.63 0.002% * 0.2532% (0.56 0.02 0.02) = 0.000% QB ALA 11 - HN THR 39 19.37 +/- 1.21 0.001% * 0.3072% (0.68 0.02 0.02) = 0.000% HG13 ILE 100 - HN THR 39 19.22 +/- 0.75 0.001% * 0.1115% (0.25 0.02 0.02) = 0.000% Distance limit 4.29 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 = 2.96, residual support = 14.1: * QB ALA 42 - HN THR 39 1.99 +/- 0.14 99.980% * 95.6987% (0.60 2.96 14.12) = 100.000% kept HD3 LYS+ 81 - HN THR 39 9.31 +/- 1.17 0.013% * 0.3640% (0.34 0.02 0.02) = 0.000% HG13 ILE 29 - HN THR 39 13.73 +/- 1.00 0.001% * 0.8545% (0.79 0.02 0.02) = 0.000% HB ILE 19 - HN THR 39 11.00 +/- 0.23 0.004% * 0.2112% (0.20 0.02 0.02) = 0.000% HG12 ILE 29 - HN THR 39 13.72 +/- 0.85 0.001% * 0.6472% (0.60 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 39 18.20 +/- 0.40 0.000% * 0.9570% (0.89 0.02 0.02) = 0.000% HG LEU 17 - HN THR 39 14.66 +/- 0.28 0.001% * 0.2376% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 39 18.39 +/- 0.80 0.000% * 0.2967% (0.27 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 39 23.87 +/- 0.94 0.000% * 0.7330% (0.68 0.02 0.02) = 0.000% Distance limit 4.97 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 = 2.57, residual support = 12.6: * O HA THR 39 - HN THR 39 2.94 +/- 0.00 99.993% * 96.9425% (0.17 2.57 12.61) = 100.000% kept HA LYS+ 20 - HN THR 39 15.29 +/- 0.24 0.005% * 2.0980% (0.48 0.02 0.02) = 0.000% HA2 GLY 30 - HN THR 39 17.61 +/- 0.82 0.002% * 0.9596% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.411, support = 0.0158, residual support = 0.0158: HN PHE 34 - HN THR 39 9.28 +/- 0.14 84.005% * 17.8046% (0.52 0.02 0.02) = 78.919% kept HN VAL 62 - HN THR 39 12.46 +/- 0.44 14.556% * 24.5738% (0.72 0.02 0.02) = 18.874% HN ILE 101 - HN THR 39 19.21 +/- 0.31 1.076% * 29.3549% (0.86 0.02 0.02) = 1.667% HN GLU- 56 - HN THR 39 23.10 +/- 0.72 0.362% * 28.2666% (0.83 0.02 0.02) = 0.540% Distance limit 5.50 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 810 (7.72, 8.59, 117.77 ppm): 2 chemical-shift based assignments, quality = 0.6, support = 2.95, residual support = 14.1: * T HN ALA 42 - HN THR 39 2.87 +/- 0.10 100.000% * 98.9792% (0.60 2.95 14.12) = 100.000% kept HN VAL 13 - HN THR 39 26.23 +/- 1.23 0.000% * 1.0208% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 811 (7.88, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 3.62, residual support = 24.9: * T HN THR 38 - HN THR 39 4.60 +/- 0.03 88.593% * 97.7894% (0.64 3.63 24.90) = 99.902% kept HN LYS+ 44 - HN THR 39 6.50 +/- 0.23 11.393% * 0.7475% (0.89 0.02 0.02) = 0.098% HN LEU 90 - HN THR 39 22.12 +/- 1.03 0.008% * 0.8261% (0.98 0.02 0.02) = 0.000% HD22 ASN 89 - HN THR 39 22.98 +/- 1.86 0.007% * 0.6370% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 812 (8.01, 8.02, 117.84 ppm): 1 diagonal assignment: * HN SER 27 - HN SER 27 (0.97) kept Peak 813 (4.36, 8.02, 117.84 ppm): 7 chemical-shift based assignments, quality = 0.583, support = 1.75, residual support = 4.7: * O HA2 GLY 26 - HN SER 27 2.98 +/- 0.58 43.450% * 71.5255% (0.87 2.61 7.01) = 67.127% kept O HA SER 27 - HN SER 27 2.79 +/- 0.15 56.476% * 26.9473% (0.36 2.35 6.57) = 32.872% HA TRP 51 - HN SER 27 8.53 +/- 0.98 0.072% * 0.3456% (0.55 0.02 0.02) = 0.001% HA LYS+ 60 - HN SER 27 17.54 +/- 0.94 0.001% * 0.3211% (0.51 0.02 0.02) = 0.000% HB THR 61 - HN SER 27 20.76 +/- 0.95 0.000% * 0.4888% (0.78 0.02 0.02) = 0.000% HA ALA 37 - HN SER 27 25.35 +/- 0.61 0.000% * 0.2509% (0.40 0.02 0.02) = 0.000% HA ALA 91 - HN SER 27 22.80 +/- 0.72 0.000% * 0.1208% (0.19 0.02 0.02) = 0.000% Distance limit 5.10 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 = 0.135, support = 0.018, residual support = 0.018: HD3 PRO 104 - HN SER 27 20.05 +/- 1.00 90.067% * 50.0000% (0.15 0.02 0.02) = 90.067% kept HD3 PRO 112 - HN SER 27 31.28 +/- 5.04 9.933% * 50.0000% (0.15 0.02 0.02) = 9.933% Distance limit 5.22 A violated in 20 structures by 14.83 A, eliminated. Peak unassigned. Peak 815 (3.69, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.713, support = 0.0176, residual support = 0.0176: HB2 TRP 51 - HN SER 27 10.80 +/- 0.97 81.760% * 40.0369% (0.81 0.02 0.02) = 88.012% kept HB3 SER 69 - HN SER 27 14.48 +/- 0.87 16.715% * 23.3314% (0.47 0.02 0.02) = 10.485% HA LYS+ 81 - HN SER 27 21.23 +/- 0.58 1.526% * 36.6317% (0.74 0.02 0.02) = 1.503% Distance limit 5.19 A violated in 20 structures by 5.61 A, eliminated. Peak unassigned. Peak 816 (3.51, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.216, support = 2.61, residual support = 7.01: * O HA1 GLY 26 - HN SER 27 2.60 +/- 0.42 99.938% * 96.8451% (0.22 2.61 7.01) = 99.999% kept HA1 GLY 30 - HN SER 27 10.79 +/- 1.20 0.055% * 2.0193% (0.59 0.02 0.02) = 0.001% HA LYS+ 44 - HN SER 27 14.07 +/- 0.74 0.007% * 1.1356% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 817 (3.86, 8.02, 117.84 ppm): 11 chemical-shift based assignments, quality = 0.666, support = 2.24, residual support = 6.57: * O HB3 SER 27 - HN SER 27 3.40 +/- 0.38 99.979% * 93.0115% (0.67 2.24 6.57) = 100.000% kept HA GLU- 45 - HN SER 27 17.14 +/- 0.90 0.007% * 0.7813% (0.63 0.02 0.02) = 0.000% HB2 SER 85 - HN SER 27 19.48 +/- 0.90 0.004% * 1.1148% (0.89 0.02 0.02) = 0.000% HB3 SER 88 - HN SER 27 24.39 +/- 2.05 0.001% * 1.1424% (0.92 0.02 0.02) = 0.000% HD3 PRO 35 - HN SER 27 20.28 +/- 0.77 0.003% * 0.3358% (0.27 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 27 25.54 +/- 0.93 0.001% * 1.0831% (0.87 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 27 19.75 +/- 0.90 0.003% * 0.1863% (0.15 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 27 22.06 +/- 0.79 0.002% * 0.2115% (0.17 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 27 35.63 +/- 6.37 0.000% * 1.0831% (0.87 0.02 0.02) = 0.000% HA LYS+ 117 - HN SER 27 40.41 +/-10.04 0.000% * 0.7813% (0.63 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 27 37.40 +/- 8.02 0.000% * 0.2689% (0.22 0.02 0.02) = 0.000% Distance limit 5.10 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 = 0.481, support = 0.0189, residual support = 0.0189: HG2 PRO 52 - HN SER 27 4.90 +/- 0.98 93.186% * 26.5690% (0.51 0.02 0.02) = 94.302% kept HB2 GLN 16 - HN SER 27 10.43 +/- 0.94 1.993% * 40.4370% (0.78 0.02 0.02) = 3.070% HD3 LYS+ 55 - HN SER 27 9.87 +/- 2.46 4.554% * 14.0408% (0.27 0.02 0.02) = 2.436% HG13 ILE 19 - HN SER 27 13.77 +/- 0.64 0.266% * 18.9531% (0.36 0.02 0.02) = 0.192% Distance limit 5.50 A violated in 4 structures by 0.11 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 819 (8.18, 8.02, 117.84 ppm): 5 chemical-shift based assignments, quality = 0.742, support = 0.0177, residual support = 0.0177: HN GLN 16 - HN SER 27 11.71 +/- 0.87 78.404% * 36.0029% (0.84 0.02 0.02) = 88.252% kept HN ALA 33 - HN SER 27 17.25 +/- 0.73 7.860% * 30.1390% (0.70 0.02 0.02) = 7.407% HN SER 41 - HN SER 27 19.92 +/- 0.59 3.383% * 21.8369% (0.51 0.02 0.02) = 2.310% HN GLU- 45 - HN SER 27 17.02 +/- 0.75 8.676% * 6.4041% (0.15 0.02 0.02) = 1.737% HN SER 77 - HN SER 27 22.52 +/- 0.72 1.676% * 5.6171% (0.13 0.02 0.02) = 0.294% Distance limit 5.22 A violated in 20 structures by 6.49 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 = 0.525, support = 2.6, residual support = 7.17: * O HA SER 27 - HN ASP- 28 3.10 +/- 0.40 93.281% * 93.9517% (0.53 2.61 7.18) = 99.899% kept HA2 GLY 26 - HN ASP- 28 6.21 +/- 1.09 6.331% * 1.3432% (0.98 0.02 0.02) = 0.097% HA TRP 51 - HN ASP- 28 7.92 +/- 0.46 0.380% * 0.9950% (0.73 0.02 0.02) = 0.004% HA LYS+ 60 - HN ASP- 28 18.27 +/- 0.66 0.003% * 0.9413% (0.69 0.02 0.02) = 0.000% HB THR 61 - HN ASP- 28 21.47 +/- 0.61 0.001% * 1.2649% (0.92 0.02 0.02) = 0.000% HA ALA 91 - HN ASP- 28 21.10 +/- 0.65 0.001% * 0.4229% (0.31 0.02 0.02) = 0.000% HA SER 88 - HN ASP- 28 20.83 +/- 2.03 0.001% * 0.3051% (0.22 0.02 0.02) = 0.000% HA ALA 37 - HN ASP- 28 24.18 +/- 0.31 0.000% * 0.7758% (0.57 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 825 (8.29, 8.29, 117.49 ppm): 1 diagonal assignment: * HN ASP- 28 - HN ASP- 28 (1.00) kept Peak 826 (3.85, 8.29, 117.49 ppm): 10 chemical-shift based assignments, quality = 0.375, support = 2.61, residual support = 7.18: * HB3 SER 27 - HN ASP- 28 2.49 +/- 0.43 99.995% * 91.4304% (0.37 2.61 7.18) = 100.000% kept HB2 SER 85 - HN ASP- 28 17.72 +/- 1.04 0.001% * 1.2093% (0.65 0.02 0.02) = 0.000% HA GLU- 45 - HN ASP- 28 17.17 +/- 0.56 0.001% * 0.6377% (0.34 0.02 0.02) = 0.000% HA2 GLY 92 - HN ASP- 28 18.42 +/- 0.79 0.001% * 0.7016% (0.37 0.02 0.02) = 0.000% HB3 SER 88 - HN ASP- 28 21.93 +/- 2.19 0.001% * 1.2841% (0.69 0.02 0.02) = 0.000% HD3 PRO 86 - HN ASP- 28 20.18 +/- 0.77 0.001% * 0.3274% (0.17 0.02 0.02) = 0.000% HB3 SER 77 - HN ASP- 28 26.23 +/- 0.63 0.000% * 1.1338% (0.61 0.02 0.02) = 0.000% HA LYS+ 117 - HN ASP- 28 40.93 +/- 9.74 0.000% * 1.7257% (0.92 0.02 0.02) = 0.000% HA2 GLY 114 - HN ASP- 28 36.28 +/- 6.46 0.000% * 1.1338% (0.61 0.02 0.02) = 0.000% HD3 PRO 116 - HN ASP- 28 38.01 +/- 8.34 0.000% * 0.4162% (0.22 0.02 0.02) = 0.000% Distance limit 4.68 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 = 0.834, support = 0.0186, residual support = 0.0186: HA LEU 43 - HN ASP- 28 14.23 +/- 0.49 93.785% * 47.3359% (0.90 0.02 0.02) = 93.133% kept HD3 PRO 104 - HN ASP- 28 22.56 +/- 0.89 6.215% * 52.6641% (1.00 0.02 0.02) = 6.867% Distance limit 5.02 A violated in 20 structures by 9.21 A, eliminated. Peak unassigned. Peak 828 (2.11, 8.29, 117.49 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 3.72, residual support = 40.2: * O HB2 ASP- 28 - HN ASP- 28 3.76 +/- 0.15 99.812% * 88.8886% (0.34 3.72 40.21) = 99.997% kept HB2 GLU- 56 - HN ASP- 28 12.58 +/- 1.33 0.097% * 1.3744% (0.98 0.02 0.02) = 0.002% HB3 LEU 43 - HN ASP- 28 13.71 +/- 0.78 0.047% * 1.3532% (0.96 0.02 0.02) = 0.001% HB VAL 65 - HN ASP- 28 15.14 +/- 0.72 0.025% * 0.8505% (0.61 0.02 0.02) = 0.000% HG2 GLU- 45 - HN ASP- 28 18.67 +/- 0.97 0.007% * 0.9071% (0.65 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASP- 28 20.02 +/- 0.52 0.005% * 1.3277% (0.95 0.02 0.02) = 0.000% HB VAL 87 - HN ASP- 28 23.20 +/- 1.06 0.002% * 1.3898% (0.99 0.02 0.02) = 0.000% HB VAL 105 - HN ASP- 28 23.89 +/- 2.63 0.002% * 1.1712% (0.83 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 28 33.34 +/- 5.56 0.000% * 1.2135% (0.86 0.02 0.02) = 0.000% HB2 MET 118 - HN ASP- 28 42.45 +/-10.61 0.001% * 0.5765% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASP- 28 31.31 +/- 4.45 0.000% * 0.3122% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASP- 28 32.25 +/- 4.94 0.000% * 0.2456% (0.17 0.02 0.02) = 0.000% HB VAL 125 - HN ASP- 28 56.92 +/-15.03 0.000% * 0.3899% (0.28 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.37, 8.29, 117.49 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 3.67, residual support = 40.2: * O HB3 ASP- 28 - HN ASP- 28 3.39 +/- 0.24 99.629% * 95.0326% (0.41 3.67 40.21) = 99.996% kept HB3 GLU- 50 - HN ASP- 28 9.73 +/- 0.47 0.203% * 1.1614% (0.92 0.02 0.02) = 0.002% HG3 GLU- 50 - HN ASP- 28 11.76 +/- 1.07 0.098% * 1.0074% (0.80 0.02 0.02) = 0.001% HG3 GLU- 56 - HN ASP- 28 12.04 +/- 1.31 0.064% * 0.2203% (0.17 0.02 0.02) = 0.000% HB2 GLU- 64 - HN ASP- 28 19.51 +/- 0.68 0.003% * 0.8139% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN ASP- 28 21.75 +/- 0.71 0.002% * 0.8139% (0.65 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 28 33.34 +/- 5.56 0.000% * 0.9505% (0.75 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.97, 8.29, 117.49 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.72, residual support = 40.2: * O HA ASP- 28 - HN ASP- 28 2.89 +/- 0.01 100.000% *100.0000% (0.49 3.72 40.21) = 100.000% kept Distance limit 5.40 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 = 0.96, support = 3.02, residual support = 7.9: * O QB ALA 37 - HN ALA 37 2.12 +/- 0.06 99.781% * 94.9140% (0.96 3.02 7.90) = 99.999% kept QG2 THR 38 - HN ALA 37 5.96 +/- 0.20 0.215% * 0.4727% (0.72 0.02 8.08) = 0.001% QB ALA 93 - HN ALA 37 14.19 +/- 0.76 0.001% * 0.5213% (0.80 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 37 14.42 +/- 0.74 0.001% * 0.5213% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 37 16.21 +/- 0.39 0.001% * 0.5438% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN ALA 37 16.77 +/- 0.86 0.000% * 0.5839% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 37 20.57 +/- 0.65 0.000% * 0.2919% (0.45 0.02 0.02) = 0.000% HG LEU 90 - HN ALA 37 20.58 +/- 1.68 0.000% * 0.1810% (0.28 0.02 0.02) = 0.000% HG13 ILE 100 - HN ALA 37 24.96 +/- 0.82 0.000% * 0.5213% (0.80 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 37 23.98 +/- 0.84 0.000% * 0.3686% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ALA 37 27.36 +/- 1.31 0.000% * 0.3686% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ALA 37 43.84 +/- 6.19 0.000% * 0.3949% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN ALA 37 43.99 +/- 5.48 0.000% * 0.3169% (0.48 0.02 0.02) = 0.000% Distance limit 4.05 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 = 7.9: * O HA ALA 37 - HN ALA 37 2.70 +/- 0.02 99.989% * 95.3960% (0.89 2.89 7.90) = 100.000% kept HA SER 88 - HN ALA 37 13.88 +/- 1.34 0.006% * 0.3868% (0.52 0.02 0.02) = 0.000% HA TRP 51 - HN ALA 37 20.69 +/- 0.26 0.000% * 0.7207% (0.98 0.02 0.02) = 0.000% HA ALA 91 - HN ALA 37 19.59 +/- 0.94 0.001% * 0.4756% (0.64 0.02 0.02) = 0.000% HA THR 95 - HN ALA 37 15.82 +/- 0.68 0.003% * 0.1288% (0.17 0.02 0.02) = 0.000% HB THR 61 - HN ALA 37 21.53 +/- 0.55 0.000% * 0.7207% (0.98 0.02 0.02) = 0.000% HA LYS+ 60 - HN ALA 37 24.13 +/- 0.37 0.000% * 0.7095% (0.96 0.02 0.02) = 0.000% HA SER 27 - HN ALA 37 24.98 +/- 0.27 0.000% * 0.6378% (0.86 0.02 0.02) = 0.000% HA2 GLY 26 - HN ALA 37 26.50 +/- 1.36 0.000% * 0.6787% (0.92 0.02 0.02) = 0.000% HA ASN 57 - HN ALA 37 27.66 +/- 2.06 0.000% * 0.1455% (0.20 0.02 0.02) = 0.000% Distance limit 4.74 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 = 26.1: * HB2 ASP- 36 - HN ALA 37 3.70 +/- 0.47 99.998% * 99.2754% (0.99 4.34 26.10) = 100.000% kept HB3 PRO 59 - HN ALA 37 22.91 +/- 0.45 0.002% * 0.2987% (0.64 0.02 0.02) = 0.000% HB2 ASP- 115 - HN ALA 37 46.87 +/- 7.17 0.000% * 0.2800% (0.60 0.02 0.02) = 0.000% HG2 PRO 112 - HN ALA 37 42.55 +/- 5.34 0.000% * 0.1460% (0.31 0.02 0.02) = 0.000% Distance limit 5.18 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 = 26.1: * T HN ASP- 36 - HN ALA 37 2.91 +/- 0.05 99.998% * 99.7224% (1.00 5.57 26.10) = 100.000% kept HN ILE 68 - HN ALA 37 19.05 +/- 0.36 0.001% * 0.1883% (0.52 0.02 0.02) = 0.000% HN GLN 102 - HN ALA 37 25.26 +/- 0.52 0.000% * 0.0893% (0.25 0.02 0.02) = 0.000% Distance limit 5.40 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 = 0.373, support = 3.15, residual support = 26.1: * HB3 ASP- 36 - HN ALA 37 3.83 +/- 0.36 97.425% * 95.9030% (0.37 3.15 26.10) = 99.987% kept HB2 PHE 34 - HN ALA 37 7.31 +/- 0.26 2.348% * 0.4513% (0.28 0.02 0.02) = 0.011% HB3 ASP- 82 - HN ALA 37 10.75 +/- 0.28 0.223% * 0.7901% (0.48 0.02 0.02) = 0.002% HE3 LYS+ 20 - HN ALA 37 21.04 +/- 0.63 0.004% * 1.1786% (0.72 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ALA 37 28.67 +/- 0.56 0.001% * 1.3558% (0.83 0.02 0.02) = 0.000% HG2 MET 118 - HN ALA 37 53.29 +/- 9.93 0.000% * 0.3212% (0.20 0.02 0.02) = 0.000% Distance limit 5.12 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 = 2.72, residual support = 8.15: * HB2 PRO 35 - HN ALA 37 2.46 +/- 0.07 99.996% * 94.1526% (0.96 2.72 8.15) = 100.000% kept HB2 GLU- 75 - HN ALA 37 16.57 +/- 0.48 0.001% * 0.6229% (0.86 0.02 0.02) = 0.000% HG3 PRO 31 - HN ALA 37 19.77 +/- 0.17 0.000% * 0.7117% (0.99 0.02 0.02) = 0.000% HB ILE 29 - HN ALA 37 16.55 +/- 0.24 0.001% * 0.1791% (0.25 0.02 0.02) = 0.000% HB2 GLU- 10 - HN ALA 37 20.34 +/- 2.24 0.000% * 0.4065% (0.56 0.02 0.02) = 0.000% HB VAL 73 - HN ALA 37 20.71 +/- 0.64 0.000% * 0.2695% (0.37 0.02 0.02) = 0.000% HB VAL 13 - HN ALA 37 26.00 +/- 2.75 0.000% * 0.6440% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ALA 37 25.73 +/- 0.55 0.000% * 0.7038% (0.98 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ALA 37 29.33 +/- 1.73 0.000% * 0.1599% (0.22 0.02 0.02) = 0.000% HB3 GLU- 109 - HN ALA 37 39.11 +/- 3.92 0.000% * 0.5750% (0.80 0.02 0.02) = 0.000% HG3 PRO 104 - HN ALA 37 33.27 +/- 2.06 0.000% * 0.2216% (0.31 0.02 0.02) = 0.000% HG3 PRO 116 - HN ALA 37 48.81 +/- 7.93 0.000% * 0.6629% (0.92 0.02 0.02) = 0.000% HG2 PRO 112 - HN ALA 37 42.55 +/- 5.34 0.000% * 0.2841% (0.39 0.02 0.02) = 0.000% HB2 PRO 116 - HN ALA 37 49.94 +/- 8.73 0.000% * 0.4065% (0.56 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 841 (4.01, 7.75, 117.09 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 1.46, residual support = 8.08: HA THR 38 - HN ALA 37 5.40 +/- 0.03 99.522% * 97.2129% (0.99 1.46 8.08) = 99.994% kept HB THR 95 - HN ALA 37 13.41 +/- 0.53 0.437% * 1.2058% (0.89 0.02 0.02) = 0.005% HA1 GLY 92 - HN ALA 37 20.71 +/- 0.92 0.033% * 0.4150% (0.31 0.02 0.02) = 0.000% HA VAL 13 - HN ALA 37 25.95 +/- 1.94 0.009% * 1.1663% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 842 (8.25, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 843 (4.30, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 844 (8.05, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 845 (3.19, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 846 (8.10, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 847 (4.18, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 848 (4.41, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 849 (4.92, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 850 (4.74, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 851 (9.07, 9.07, 116.60 ppm): 1 diagonal assignment: * HN GLU- 54 - HN GLU- 54 (0.95) kept Peak 852 (4.23, 9.07, 116.60 ppm): 16 chemical-shift based assignments, quality = 0.946, support = 4.56, residual support = 23.4: * O HA GLU- 54 - HN GLU- 54 2.81 +/- 0.01 99.589% * 96.1368% (0.95 4.56 23.39) = 99.998% kept HA GLU- 10 - HN GLU- 54 11.81 +/- 3.99 0.331% * 0.4212% (0.95 0.02 0.02) = 0.001% HA ALA 11 - HN GLU- 54 13.32 +/- 3.39 0.035% * 0.2296% (0.52 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 54 11.89 +/- 0.37 0.018% * 0.4278% (0.96 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 54 13.80 +/- 0.84 0.008% * 0.3336% (0.75 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 54 15.61 +/- 2.85 0.007% * 0.2471% (0.55 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 54 13.37 +/- 0.49 0.009% * 0.1938% (0.44 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 54 20.05 +/- 0.35 0.001% * 0.4355% (0.98 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 54 24.98 +/- 4.15 0.000% * 0.4212% (0.95 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 54 25.43 +/- 4.08 0.000% * 0.3786% (0.85 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 54 18.80 +/- 0.66 0.001% * 0.0673% (0.15 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 54 24.75 +/- 3.77 0.000% * 0.1794% (0.40 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 54 27.41 +/- 0.59 0.000% * 0.1957% (0.44 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 54 24.11 +/- 0.48 0.000% * 0.0764% (0.17 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 54 40.70 +/- 9.71 0.000% * 0.1794% (0.40 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 54 26.33 +/- 0.74 0.000% * 0.0764% (0.17 0.02 0.02) = 0.000% Distance limit 4.47 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 = 3.02, residual support = 11.3: * T HN LYS+ 55 - HN GLU- 54 2.73 +/- 0.08 99.997% * 98.8092% (0.97 3.02 11.32) = 100.000% kept HN THR 46 - HN GLU- 54 16.21 +/- 0.30 0.002% * 0.1471% (0.22 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLU- 54 20.42 +/- 0.70 0.001% * 0.3740% (0.55 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 54 23.67 +/- 1.08 0.000% * 0.5049% (0.75 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 54 27.12 +/- 1.54 0.000% * 0.1647% (0.24 0.02 0.02) = 0.000% Distance limit 4.74 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 = 0.879, support = 3.1, residual support = 12.8: * HB2 PRO 52 - HN GLU- 54 3.97 +/- 0.03 94.639% * 93.6168% (0.88 3.10 12.84) = 99.982% kept HG3 GLU- 10 - HN GLU- 54 11.85 +/- 4.99 4.490% * 0.2526% (0.37 0.02 0.02) = 0.013% HA1 GLY 58 - HN GLU- 54 9.83 +/- 0.83 0.494% * 0.6495% (0.95 0.02 0.02) = 0.004% HB2 GLU- 50 - HN GLU- 54 11.43 +/- 0.27 0.170% * 0.6715% (0.98 0.02 0.02) = 0.001% HG3 GLN 16 - HN GLU- 54 13.20 +/- 1.48 0.089% * 0.2767% (0.40 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 54 14.45 +/- 2.39 0.073% * 0.1678% (0.24 0.02 0.02) = 0.000% HG3 MET 97 - HN GLU- 54 17.02 +/- 0.96 0.017% * 0.6495% (0.95 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 54 19.23 +/- 1.05 0.008% * 0.6495% (0.95 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 54 19.40 +/- 0.56 0.007% * 0.6715% (0.98 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 54 18.90 +/- 0.45 0.008% * 0.3276% (0.48 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 54 24.78 +/- 3.95 0.003% * 0.6035% (0.88 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 54 29.42 +/- 6.03 0.002% * 0.6730% (0.98 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 54 57.15 +/-13.42 0.000% * 0.6035% (0.88 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 54 57.24 +/-13.44 0.000% * 0.1871% (0.27 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 855 (2.05, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.273, support = 3.86, residual support = 23.4: * O HB3 GLU- 54 - HN GLU- 54 3.31 +/- 0.41 99.474% * 89.6678% (0.27 3.86 23.39) = 99.998% kept HB3 GLU- 10 - HN GLU- 54 11.55 +/- 3.65 0.406% * 0.3307% (0.19 0.02 0.02) = 0.002% HB ILE 101 - HN GLU- 54 13.01 +/- 0.80 0.031% * 0.6869% (0.40 0.02 0.02) = 0.000% HG2 GLN 16 - HN GLU- 54 13.30 +/- 1.52 0.044% * 0.2578% (0.15 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 54 18.68 +/- 0.50 0.004% * 1.6561% (0.97 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 54 14.00 +/- 0.73 0.022% * 0.2578% (0.15 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 54 16.14 +/- 1.16 0.009% * 0.5157% (0.30 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 54 20.44 +/- 0.97 0.002% * 0.8791% (0.52 0.02 0.02) = 0.000% HB3 GLU- 64 - HN GLU- 54 17.51 +/- 0.86 0.005% * 0.3307% (0.19 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 54 22.36 +/- 0.58 0.001% * 1.2468% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 54 27.10 +/- 4.97 0.001% * 1.0134% (0.59 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 54 29.42 +/- 6.03 0.001% * 1.1600% (0.68 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 54 27.35 +/- 1.01 0.000% * 1.5806% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN GLU- 54 42.01 +/-11.37 0.000% * 0.4166% (0.24 0.02 0.02) = 0.000% Distance limit 4.94 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 = 0.905, support = 5.21, residual support = 45.5: * HB3 ARG+ 53 - HN GLU- 54 3.21 +/- 0.12 98.616% * 97.2158% (0.90 5.21 45.52) = 99.997% kept HB2 LEU 23 - HN GLU- 54 7.37 +/- 0.65 0.851% * 0.2778% (0.67 0.02 0.02) = 0.002% HB2 GLU- 10 - HN GLU- 54 11.58 +/- 3.78 0.387% * 0.0800% (0.19 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 54 10.08 +/- 0.44 0.109% * 0.1968% (0.48 0.02 0.02) = 0.000% HB3 GLN 16 - HN GLU- 54 12.98 +/- 1.37 0.029% * 0.2289% (0.55 0.02 0.02) = 0.000% HG2 GLU- 18 - HN GLU- 54 17.95 +/- 0.72 0.003% * 0.2289% (0.55 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 54 20.31 +/- 0.78 0.002% * 0.4035% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 54 24.10 +/- 0.85 0.001% * 0.3733% (0.90 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 54 30.09 +/- 6.38 0.000% * 0.4038% (0.98 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 54 48.06 +/-12.60 0.000% * 0.3238% (0.78 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 54 29.42 +/- 6.03 0.000% * 0.1165% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 54 42.77 +/-11.76 0.000% * 0.0708% (0.17 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 54 35.64 +/- 8.41 0.000% * 0.0800% (0.19 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 857 (4.12, 9.07, 116.60 ppm): 9 chemical-shift based assignments, quality = 0.712, support = 5.2, residual support = 45.5: * O HA ARG+ 53 - HN GLU- 54 3.49 +/- 0.02 99.832% * 97.7280% (0.71 5.20 45.52) = 100.000% kept HA THR 24 - HN GLU- 54 10.88 +/- 0.52 0.114% * 0.1438% (0.27 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 54 13.37 +/- 0.49 0.033% * 0.4623% (0.88 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 54 15.16 +/- 0.28 0.015% * 0.4893% (0.93 0.02 0.02) = 0.000% HA LYS+ 63 - HN GLU- 54 21.40 +/- 0.65 0.002% * 0.3137% (0.59 0.02 0.02) = 0.000% HA ALA 70 - HN GLU- 54 22.12 +/- 0.65 0.002% * 0.3346% (0.63 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 54 26.92 +/- 4.71 0.001% * 0.2319% (0.44 0.02 0.02) = 0.000% HA2 GLY 71 - HN GLU- 54 23.39 +/- 0.62 0.001% * 0.1941% (0.37 0.02 0.02) = 0.000% HB2 SER 88 - HN GLU- 54 27.07 +/- 2.17 0.001% * 0.1024% (0.19 0.02 0.02) = 0.000% Distance limit 4.95 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 = 0.978, support = 6.67, residual support = 45.5: * T HN ARG+ 53 - HN GLU- 54 2.48 +/- 0.07 100.000% * 99.3539% (0.98 6.67 45.52) = 100.000% kept HN LEU 74 - HN GLU- 54 21.13 +/- 0.63 0.000% * 0.1571% (0.52 0.02 0.02) = 0.000% HN LYS+ 117 - HN GLU- 54 36.68 +/- 8.44 0.000% * 0.1931% (0.63 0.02 0.02) = 0.000% T HN CYS 123 - HN GLU- 54 46.84 +/-12.11 0.000% * 0.2959% (0.97 0.02 0.02) = 0.000% Distance limit 5.25 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 = 0.946, support = 5.24, residual support = 45.5: * HG3 ARG+ 53 - HN GLU- 54 3.97 +/- 0.56 99.280% * 97.5866% (0.95 5.24 45.52) = 99.999% kept HD3 PRO 59 - HN GLU- 54 10.27 +/- 0.83 0.526% * 0.1586% (0.40 0.02 0.02) = 0.001% HG2 PRO 31 - HN GLU- 54 13.60 +/- 0.71 0.078% * 0.3221% (0.82 0.02 0.02) = 0.000% HB2 LEU 17 - HN GLU- 54 13.61 +/- 0.56 0.076% * 0.1072% (0.27 0.02 0.02) = 0.000% HB3 GLU- 18 - HN GLU- 54 17.70 +/- 0.79 0.016% * 0.3780% (0.96 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 54 20.79 +/- 1.18 0.006% * 0.3848% (0.98 0.02 0.02) = 0.000% HG2 ARG+ 84 - HN GLU- 54 22.64 +/- 1.37 0.004% * 0.3823% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN GLU- 54 22.89 +/- 1.00 0.004% * 0.3345% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN GLU- 54 25.50 +/- 4.56 0.005% * 0.1729% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN GLU- 54 22.18 +/- 0.83 0.004% * 0.1729% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.34, residual support = 24.9: * O HA THR 38 - HN THR 38 2.91 +/- 0.03 99.962% * 98.7347% (0.69 4.34 24.85) = 100.000% kept HB THR 95 - HN THR 38 12.11 +/- 0.52 0.020% * 0.3224% (0.49 0.02 0.02) = 0.000% HB3 SER 85 - HN THR 38 13.01 +/- 0.79 0.013% * 0.1841% (0.28 0.02 0.02) = 0.000% HB3 SER 49 - HN THR 38 15.65 +/- 0.75 0.004% * 0.1097% (0.17 0.02 0.02) = 0.000% HA VAL 13 - HN THR 38 25.12 +/- 1.69 0.000% * 0.6491% (0.98 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.998, support = 2.34, residual support = 8.07: * QB ALA 37 - HN THR 38 2.81 +/- 0.11 81.663% * 94.0586% (1.00 2.34 8.08) = 99.891% kept QG2 THR 38 - HN THR 38 3.62 +/- 0.18 18.312% * 0.4555% (0.57 0.02 24.85) = 0.108% HG LEU 67 - HN THR 38 13.69 +/- 0.43 0.006% * 0.7610% (0.94 0.02 0.02) = 0.000% QB ALA 93 - HN THR 38 14.14 +/- 0.71 0.005% * 0.7426% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN THR 38 14.10 +/- 0.85 0.006% * 0.6148% (0.76 0.02 0.02) = 0.000% QB ALA 91 - HN THR 38 14.76 +/- 0.66 0.004% * 0.5204% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 38 18.78 +/- 0.66 0.001% * 0.4879% (0.61 0.02 0.02) = 0.000% HG13 ILE 100 - HN THR 38 22.43 +/- 0.81 0.000% * 0.7426% (0.92 0.02 0.02) = 0.000% HG13 ILE 68 - HN THR 38 19.05 +/- 0.67 0.001% * 0.1791% (0.22 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 38 21.76 +/- 0.80 0.000% * 0.3307% (0.41 0.02 0.02) = 0.000% HG LEU 90 - HN THR 38 20.80 +/- 1.68 0.001% * 0.1409% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN THR 38 24.71 +/- 1.33 0.000% * 0.3307% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN THR 38 41.40 +/- 6.02 0.000% * 0.3607% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN THR 38 41.54 +/- 5.28 0.000% * 0.2744% (0.34 0.02 0.02) = 0.000% Distance limit 4.88 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 24.62 +/- 1.00 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 5.27 A violated in 20 structures by 19.35 A, eliminated. Peak unassigned. Peak 864 (0.90, 7.87, 116.41 ppm): 10 chemical-shift based assignments, quality = 0.446, support = 0.698, residual support = 1.22: QG2 VAL 80 - HN THR 38 3.44 +/- 0.27 91.072% * 70.2560% (0.45 0.70 1.22) = 99.535% kept * QG1 VAL 80 - HN THR 38 5.24 +/- 0.52 8.114% * 3.2446% (0.73 0.02 1.22) = 0.410% QG2 VAL 40 - HN THR 38 7.88 +/- 0.14 0.690% * 4.3798% (0.98 0.02 0.02) = 0.047% QD1 LEU 67 - HN THR 38 12.04 +/- 0.40 0.054% * 4.4583% (1.00 0.02 0.02) = 0.004% QG1 VAL 47 - HN THR 38 13.13 +/- 0.38 0.033% * 4.4583% (1.00 0.02 0.02) = 0.002% QG2 VAL 87 - HN THR 38 13.27 +/- 0.65 0.033% * 4.3798% (0.98 0.02 0.02) = 0.002% HG12 ILE 68 - HN THR 38 18.78 +/- 0.21 0.004% * 1.2423% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 38 38.91 +/- 4.64 0.000% * 1.5242% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN THR 38 49.28 +/- 9.23 0.000% * 4.3798% (0.98 0.02 0.02) = 0.000% QG2 VAL 125 - HN THR 38 51.93 +/-12.83 0.000% * 1.6770% (0.37 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.47 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 = 2.34, residual support = 8.08: * O HA ALA 37 - HN THR 38 3.56 +/- 0.03 99.936% * 94.3007% (0.94 2.34 8.08) = 100.000% kept HA SER 88 - HN THR 38 14.78 +/- 1.37 0.023% * 0.5171% (0.61 0.02 0.02) = 0.000% HA TRP 51 - HN THR 38 18.10 +/- 0.25 0.006% * 0.8507% (1.00 0.02 0.02) = 0.000% HA THR 95 - HN THR 38 14.63 +/- 0.65 0.022% * 0.1898% (0.22 0.02 0.02) = 0.000% HB THR 61 - HN THR 38 18.86 +/- 0.55 0.005% * 0.8065% (0.94 0.02 0.02) = 0.000% HA ALA 91 - HN THR 38 20.06 +/- 0.83 0.003% * 0.6191% (0.73 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 38 21.34 +/- 0.33 0.002% * 0.8451% (0.99 0.02 0.02) = 0.000% HA SER 27 - HN THR 38 22.80 +/- 0.29 0.001% * 0.7871% (0.92 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 38 24.17 +/- 1.45 0.001% * 0.7396% (0.87 0.02 0.02) = 0.000% HA ASN 57 - HN THR 38 24.91 +/- 1.99 0.001% * 0.2126% (0.25 0.02 0.02) = 0.000% HA PRO 104 - HN THR 38 28.77 +/- 0.75 0.000% * 0.1316% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.833, support = 3.62, residual support = 24.9: * T HN THR 39 - HN THR 38 4.60 +/- 0.03 84.681% * 98.6444% (0.83 3.63 24.90) = 99.897% kept HN VAL 80 - HN THR 38 6.20 +/- 0.40 15.182% * 0.5648% (0.87 0.02 1.22) = 0.103% HN LYS+ 20 - HN THR 38 13.75 +/- 0.35 0.121% * 0.1624% (0.25 0.02 0.02) = 0.000% HN VAL 73 - HN THR 38 19.35 +/- 0.22 0.015% * 0.6284% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.41, support = 0.0183, residual support = 1.12: * HB VAL 80 - HN THR 38 6.34 +/- 0.35 91.673% * 5.1721% (0.45 0.02 1.22) = 91.510% kept HB3 GLU- 45 - HN THR 38 11.33 +/- 0.75 3.138% * 8.8164% (0.76 0.02 0.02) = 5.340% HG3 GLU- 18 - HN THR 38 11.13 +/- 0.45 3.449% * 2.0204% (0.17 0.02 0.02) = 1.345% HG3 GLU- 75 - HN THR 38 13.26 +/- 0.86 1.270% * 4.3297% (0.37 0.02 0.02) = 1.061% HG3 GLN 16 - HN THR 38 19.33 +/- 1.18 0.124% * 9.6359% (0.83 0.02 0.02) = 0.230% HG3 GLU- 10 - HN THR 38 20.44 +/- 2.30 0.109% * 10.0069% (0.87 0.02 0.02) = 0.211% HB3 ASN 15 - HN THR 38 21.79 +/- 1.35 0.066% * 11.1333% (0.96 0.02 0.02) = 0.142% HB2 PRO 52 - HN THR 38 19.92 +/- 0.45 0.101% * 3.9351% (0.34 0.02 0.02) = 0.077% HG3 GLU- 54 - HN THR 38 24.93 +/- 1.15 0.027% * 9.2375% (0.80 0.02 0.02) = 0.049% HG3 GLN 102 - HN THR 38 24.65 +/- 1.59 0.029% * 2.8766% (0.25 0.02 0.02) = 0.016% HG3 GLU- 107 - HN THR 38 34.58 +/- 3.16 0.005% * 10.0069% (0.87 0.02 0.02) = 0.009% HG2 PRO 112 - HN THR 38 40.04 +/- 5.24 0.002% * 11.4227% (0.99 0.02 0.02) = 0.004% HG3 GLU- 109 - HN THR 38 35.96 +/- 3.64 0.004% * 3.9351% (0.34 0.02 0.02) = 0.003% HB3 PRO 112 - HN THR 38 40.52 +/- 5.70 0.002% * 3.1417% (0.27 0.02 0.02) = 0.001% HB3 LYS+ 117 - HN THR 38 49.00 +/- 9.31 0.001% * 4.3297% (0.37 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 0.84 A, eliminated. Peak unassigned. Peak 868 (7.78, 7.79, 116.60 ppm): 1 diagonal assignment: * HN VAL 87 - HN VAL 87 (0.96) kept Peak 869 (0.90, 7.79, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.997, support = 6.03, residual support = 27.6: * QG2 VAL 87 - HN VAL 87 2.33 +/- 0.40 99.959% * 98.0709% (1.00 6.03 27.60) = 100.000% kept QG1 VAL 80 - HN VAL 87 11.53 +/- 1.25 0.019% * 0.2826% (0.87 0.02 0.02) = 0.000% QG2 VAL 80 - HN VAL 87 10.90 +/- 0.55 0.017% * 0.1006% (0.31 0.02 0.02) = 0.000% QG2 VAL 40 - HN VAL 87 14.32 +/- 0.35 0.003% * 0.3251% (1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 87 16.84 +/- 0.46 0.001% * 0.3082% (0.94 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 87 19.85 +/- 0.89 0.000% * 0.3194% (0.98 0.02 0.02) = 0.000% HG12 ILE 68 - HN VAL 87 24.12 +/- 0.49 0.000% * 0.0571% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 87 57.56 +/-10.16 0.000% * 0.2922% (0.90 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 87 58.56 +/-14.06 0.000% * 0.1714% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN VAL 87 47.89 +/- 4.70 0.000% * 0.0725% (0.22 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.46, 7.79, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.493, support = 0.0175, residual support = 0.0175: HA LYS+ 32 - HN VAL 87 14.00 +/- 1.23 84.578% * 11.2342% (0.57 0.02 0.02) = 87.269% kept HA GLU- 50 - HN VAL 87 23.15 +/- 1.28 4.132% * 17.2124% (0.87 0.02 0.02) = 6.533% HA ILE 100 - HN VAL 87 27.44 +/- 0.60 1.561% * 18.3175% (0.92 0.02 0.02) = 2.626% HA SER 77 - HN VAL 87 20.68 +/- 0.52 9.068% * 3.0617% (0.15 0.02 0.02) = 2.550% HA GLN 102 - HN VAL 87 32.87 +/- 0.62 0.533% * 18.3175% (0.92 0.02 0.02) = 0.897% HA MET 126 - HN VAL 87 72.55 +/-17.25 0.043% * 15.1646% (0.76 0.02 0.02) = 0.060% HA MET 118 - HN VAL 87 58.11 +/-10.18 0.043% * 13.6304% (0.69 0.02 0.02) = 0.053% HA CYS 123 - HN VAL 87 65.75 +/-14.92 0.043% * 3.0617% (0.15 0.02 0.02) = 0.012% Reference assignment not found: HA PRO 86 - HN VAL 87 Distance limit 4.73 A violated in 20 structures by 9.27 A, eliminated. Peak unassigned. Peak 871 (4.15, 7.79, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.896, support = 4.24, residual support = 27.6: * O HA VAL 87 - HN VAL 87 2.64 +/- 0.20 99.161% * 97.3791% (0.90 4.24 27.60) = 99.996% kept HB2 SER 88 - HN VAL 87 6.14 +/- 0.60 0.838% * 0.5019% (0.98 0.02 14.32) = 0.004% HA2 GLY 71 - HN VAL 87 23.51 +/- 0.90 0.000% * 0.4277% (0.83 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 87 25.38 +/- 1.18 0.000% * 0.5118% (1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 87 28.64 +/- 1.61 0.000% * 0.2492% (0.49 0.02 0.02) = 0.000% HA VAL 105 - HN VAL 87 38.76 +/- 1.19 0.000% * 0.2694% (0.53 0.02 0.02) = 0.000% HB THR 106 - HN VAL 87 42.43 +/- 2.18 0.000% * 0.2694% (0.53 0.02 0.02) = 0.000% HA LYS+ 110 - HN VAL 87 47.21 +/- 3.76 0.000% * 0.3913% (0.76 0.02 0.02) = 0.000% Distance limit 4.74 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 = 3.75, residual support = 27.6: * O HB VAL 87 - HN VAL 87 3.37 +/- 0.42 99.976% * 95.2505% (0.83 3.75 27.60) = 100.000% kept HB3 LEU 43 - HN VAL 87 18.22 +/- 0.71 0.005% * 0.5964% (0.98 0.02 0.02) = 0.000% HG2 GLN 16 - HN VAL 87 16.64 +/- 2.08 0.011% * 0.1204% (0.20 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 87 22.15 +/- 0.38 0.002% * 0.5954% (0.98 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 87 18.56 +/- 1.21 0.005% * 0.0939% (0.15 0.02 0.02) = 0.000% HB VAL 65 - HN VAL 87 26.62 +/- 1.01 0.001% * 0.5278% (0.87 0.02 0.02) = 0.000% HG2 GLU- 45 - HN VAL 87 23.87 +/- 1.30 0.001% * 0.2284% (0.37 0.02 0.02) = 0.000% HB2 GLU- 56 - HN VAL 87 32.53 +/- 1.53 0.000% * 0.4872% (0.80 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 87 38.71 +/- 1.96 0.000% * 0.3445% (0.57 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 87 49.17 +/- 5.61 0.000% * 0.5164% (0.85 0.02 0.02) = 0.000% HB2 MET 118 - HN VAL 87 57.90 +/-10.85 0.000% * 0.4180% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN VAL 87 47.56 +/- 4.76 0.000% * 0.2728% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN VAL 87 48.49 +/- 5.40 0.000% * 0.2284% (0.37 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 87 70.54 +/-16.99 0.000% * 0.3201% (0.53 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.85, 7.79, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.0957, support = 2.33, residual support = 18.9: * HD3 PRO 86 - HN VAL 87 3.83 +/- 0.21 67.952% * 33.0288% (0.17 4.26 34.62) = 54.709% kept HB2 SER 85 - HN VAL 87 4.59 +/- 0.78 29.325% * 63.3037% (0.65 2.21 4.81) = 45.252% HB3 SER 88 - HN VAL 87 6.90 +/- 0.59 2.560% * 0.6089% (0.69 0.02 14.32) = 0.038% HA2 GLY 92 - HN VAL 87 10.72 +/- 0.55 0.157% * 0.3327% (0.37 0.02 0.02) = 0.001% HB3 SER 77 - HN VAL 87 20.34 +/- 0.83 0.003% * 0.5376% (0.61 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 87 23.88 +/- 1.22 0.001% * 0.3327% (0.37 0.02 0.02) = 0.000% HA GLU- 45 - HN VAL 87 25.01 +/- 0.75 0.001% * 0.3024% (0.34 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 87 56.66 +/-10.07 0.000% * 0.8183% (0.92 0.02 0.02) = 0.000% HA2 GLY 114 - HN VAL 87 52.33 +/- 6.88 0.000% * 0.5376% (0.61 0.02 0.02) = 0.000% HD3 PRO 116 - HN VAL 87 54.04 +/- 8.66 0.000% * 0.1973% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 874 (8.11, 7.79, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 3.51, residual support = 14.3: * T HN SER 88 - HN VAL 87 3.77 +/- 0.68 99.999% * 98.9258% (0.92 3.51 14.32) = 100.000% kept HN GLY 26 - HN VAL 87 27.05 +/- 1.05 0.001% * 0.4665% (0.76 0.02 0.02) = 0.000% HN LYS+ 110 - HN VAL 87 46.43 +/- 3.94 0.000% * 0.0942% (0.15 0.02 0.02) = 0.000% HN VAL 122 - HN VAL 87 63.82 +/-13.10 0.000% * 0.4193% (0.69 0.02 0.02) = 0.000% HN CYS 121 - HN VAL 87 61.55 +/-12.26 0.000% * 0.0942% (0.15 0.02 0.02) = 0.000% Distance limit 5.32 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 = 4.97, residual support = 34.6: * O HB3 PRO 86 - HN VAL 87 3.14 +/- 0.81 99.864% * 98.7999% (0.99 4.97 34.62) = 99.999% kept HB2 TYR 83 - HN VAL 87 11.15 +/- 0.34 0.135% * 0.3795% (0.94 0.02 0.02) = 0.001% HG3 GLU- 56 - HN VAL 87 32.53 +/- 1.92 0.000% * 0.1953% (0.49 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 87 30.76 +/- 1.12 0.000% * 0.1506% (0.37 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 87 49.17 +/- 5.61 0.000% * 0.3509% (0.87 0.02 0.02) = 0.000% HB3 PRO 116 - HN VAL 87 55.33 +/- 9.00 0.000% * 0.1238% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 876 (7.31, 7.66, 116.50 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 5.5, residual support = 19.0: * HN ARG+ 84 - HN TYR 83 2.12 +/- 0.22 99.912% * 98.6355% (0.96 5.50 19.02) = 100.000% kept QD PHE 34 - HN TYR 83 8.08 +/- 0.56 0.062% * 0.3330% (0.90 0.02 0.02) = 0.000% QE PHE 34 - HN TYR 83 9.85 +/- 0.67 0.019% * 0.1665% (0.45 0.02 0.02) = 0.000% HZ PHE 34 - HN TYR 83 12.11 +/- 0.72 0.005% * 0.1665% (0.45 0.02 0.02) = 0.000% HN VAL 47 - HN TYR 83 14.86 +/- 0.49 0.001% * 0.3513% (0.94 0.02 0.02) = 0.000% HN ILE 48 - HN TYR 83 17.59 +/- 0.47 0.000% * 0.1808% (0.49 0.02 0.02) = 0.000% HZ2 TRP 51 - HN TYR 83 20.96 +/- 0.55 0.000% * 0.1665% (0.45 0.02 0.02) = 0.000% Distance limit 4.39 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 = 44.5: * O HB2 TYR 83 - HN TYR 83 2.55 +/- 0.12 99.880% * 98.3883% (0.80 4.92 44.54) = 99.999% kept HB3 PRO 86 - HN TYR 83 8.26 +/- 0.84 0.120% * 0.4895% (0.98 0.02 0.02) = 0.001% HG2 GLU- 64 - HN TYR 83 22.77 +/- 0.86 0.000% * 0.2827% (0.57 0.02 0.02) = 0.000% HG3 GLU- 56 - HN TYR 83 27.60 +/- 1.41 0.000% * 0.1541% (0.31 0.02 0.02) = 0.000% HG2 PRO 112 - HN TYR 83 42.72 +/- 5.87 0.000% * 0.4423% (0.88 0.02 0.02) = 0.000% HB3 PRO 116 - HN TYR 83 49.81 +/- 9.36 0.000% * 0.2431% (0.49 0.02 0.02) = 0.000% Distance limit 4.83 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 = 4.17, residual support = 44.5: * QD TYR 83 - HN TYR 83 3.61 +/- 0.56 99.699% * 99.5069% (0.87 4.17 44.54) = 99.999% kept QE PHE 21 - HN TYR 83 9.73 +/- 0.61 0.301% * 0.4931% (0.90 0.02 0.02) = 0.001% Distance limit 4.87 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 = 44.5: * O HB3 TYR 83 - HN TYR 83 3.65 +/- 0.08 100.000% *100.0000% (0.76 4.92 44.54) = 100.000% kept Distance limit 5.39 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 = 4.46, residual support = 17.8: * O HA ASP- 82 - HN TYR 83 3.02 +/- 0.22 99.980% * 98.0832% (0.90 4.46 17.83) = 100.000% kept HA ALA 42 - HN TYR 83 13.89 +/- 0.41 0.013% * 0.2016% (0.41 0.02 0.02) = 0.000% HA GLU- 10 - HN TYR 83 17.87 +/- 2.24 0.004% * 0.1223% (0.25 0.02 0.02) = 0.000% HA GLU- 12 - HN TYR 83 21.57 +/- 1.96 0.001% * 0.4640% (0.94 0.02 0.02) = 0.000% HB3 SER 49 - HN TYR 83 20.39 +/- 0.74 0.001% * 0.3085% (0.63 0.02 0.02) = 0.000% HA SER 49 - HN TYR 83 21.47 +/- 0.55 0.001% * 0.2388% (0.49 0.02 0.02) = 0.000% HA GLU- 54 - HN TYR 83 25.71 +/- 0.74 0.000% * 0.1223% (0.25 0.02 0.02) = 0.000% HA GLU- 109 - HN TYR 83 38.42 +/- 2.95 0.000% * 0.3369% (0.69 0.02 0.02) = 0.000% HA LYS+ 108 - HN TYR 83 37.54 +/- 2.59 0.000% * 0.1223% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.725, support = 4.46, residual support = 17.8: * HB2 ASP- 82 - HN TYR 83 4.27 +/- 0.45 94.626% * 96.6693% (0.73 4.46 17.83) = 99.982% kept HB3 LYS+ 78 - HN TYR 83 6.98 +/- 0.65 5.114% * 0.3140% (0.53 0.02 1.50) = 0.018% HB3 GLU- 75 - HN TYR 83 12.91 +/- 0.47 0.133% * 0.2845% (0.48 0.02 0.75) = 0.000% HB VAL 47 - HN TYR 83 15.12 +/- 0.63 0.055% * 0.4100% (0.69 0.02 0.02) = 0.000% HB VAL 99 - HN TYR 83 17.02 +/- 0.59 0.025% * 0.2905% (0.49 0.02 0.02) = 0.000% HB2 ASP- 28 - HN TYR 83 15.83 +/- 0.58 0.041% * 0.0921% (0.15 0.02 0.02) = 0.000% HG2 GLN 102 - HN TYR 83 23.30 +/- 1.41 0.004% * 0.4562% (0.76 0.02 0.02) = 0.000% HG2 PRO 104 - HN TYR 83 30.35 +/- 1.99 0.001% * 0.5956% (1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HN TYR 83 30.50 +/- 1.11 0.001% * 0.3140% (0.53 0.02 0.02) = 0.000% HG2 PRO 112 - HN TYR 83 42.72 +/- 5.87 0.000% * 0.5737% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.46, residual support = 17.8: * HB3 ASP- 82 - HN TYR 83 4.15 +/- 0.23 94.649% * 99.0902% (0.87 4.46 17.83) = 99.978% kept HB3 ASP- 36 - HN TYR 83 6.94 +/- 0.61 5.288% * 0.3914% (0.76 0.02 0.02) = 0.022% HE3 LYS+ 20 - HN TYR 83 14.18 +/- 0.59 0.061% * 0.1747% (0.34 0.02 0.02) = 0.000% HB2 ASP- 25 - HN TYR 83 24.79 +/- 0.98 0.002% * 0.2296% (0.45 0.02 0.02) = 0.000% HE2 LYS+ 120 - HN TYR 83 57.36 +/-15.38 0.000% * 0.1140% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 18.58 +/- 0.59 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Reference assignment not found: HN ASP- 82 - HN TYR 83 Distance limit 4.81 A violated in 20 structures by 13.77 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 = 6.25, residual support = 48.3: O HB3 GLU- 64 - HN GLU- 64 3.08 +/- 0.33 86.258% * 96.8128% (0.99 6.25 48.28) = 99.949% kept * HG3 GLU- 64 - HN GLU- 64 4.44 +/- 0.59 13.542% * 0.3098% (0.99 0.02 48.28) = 0.050% HB3 GLU- 75 - HN GLU- 64 9.87 +/- 0.64 0.101% * 0.1522% (0.48 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 64 9.89 +/- 0.63 0.087% * 0.0965% (0.31 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 64 16.59 +/- 2.44 0.006% * 0.2611% (0.83 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 64 18.65 +/- 0.88 0.002% * 0.3119% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 64 22.93 +/- 3.36 0.001% * 0.2503% (0.80 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 64 24.45 +/- 1.26 0.000% * 0.3098% (0.99 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 64 22.45 +/- 0.87 0.001% * 0.1770% (0.56 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 64 25.06 +/- 0.40 0.000% * 0.3017% (0.96 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 64 26.27 +/- 4.57 0.000% * 0.1934% (0.62 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 64 25.74 +/- 4.57 0.000% * 0.1645% (0.52 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 64 34.85 +/- 7.34 0.000% * 0.2503% (0.80 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 64 27.42 +/- 0.61 0.000% * 0.1285% (0.41 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 64 28.92 +/- 1.73 0.000% * 0.1401% (0.45 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 64 39.50 +/- 8.78 0.000% * 0.1401% (0.45 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.45 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 = 5.96, residual support = 48.3: * HG2 GLU- 64 - HN GLU- 64 4.07 +/- 0.56 89.257% * 98.8034% (0.98 5.96 48.28) = 99.976% kept HB2 LYS+ 44 - HN GLU- 64 6.15 +/- 0.68 10.115% * 0.2050% (0.60 0.02 0.02) = 0.024% HG3 GLU- 75 - HN GLU- 64 9.97 +/- 0.98 0.608% * 0.0458% (0.13 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 64 26.27 +/- 4.57 0.003% * 0.3125% (0.92 0.02 0.02) = 0.000% HB3 PRO 116 - HN GLU- 64 35.09 +/- 7.59 0.002% * 0.3373% (0.99 0.02 0.02) = 0.000% HB2 TYR 83 - HN GLU- 64 18.89 +/- 0.48 0.011% * 0.0522% (0.15 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 64 26.59 +/- 4.57 0.002% * 0.0828% (0.24 0.02 0.02) = 0.000% HB3 PRO 86 - HN GLU- 64 28.43 +/- 1.04 0.001% * 0.1153% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 64 37.32 +/- 8.78 0.001% * 0.0458% (0.13 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 890 (7.82, 7.40, 116.14 ppm): 3 chemical-shift based assignments, quality = 0.941, support = 6.18, residual support = 22.6: * T HN LYS+ 63 - HN GLU- 64 3.31 +/- 0.49 99.994% * 99.6493% (0.94 6.18 22.63) = 100.000% kept HN LYS+ 55 - HN GLU- 64 17.40 +/- 0.56 0.006% * 0.2343% (0.68 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 64 28.80 +/- 0.55 0.000% * 0.1163% (0.34 0.02 0.02) = 0.000% Distance limit 5.20 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 = 5.47, residual support = 33.0: * T HN VAL 65 - HN GLU- 64 1.92 +/- 0.25 100.000% * 99.3366% (1.00 5.47 32.98) = 100.000% kept HN LYS+ 78 - HN GLU- 64 16.74 +/- 0.73 0.000% * 0.1767% (0.48 0.02 0.02) = 0.000% HD22 ASN 119 - HN GLU- 64 41.90 +/- 9.46 0.000% * 0.3630% (1.00 0.02 0.02) = 0.000% HD21 ASN 15 - HN GLU- 64 28.86 +/- 1.98 0.000% * 0.1238% (0.34 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 892 (4.25, 7.40, 116.14 ppm): 20 chemical-shift based assignments, quality = 0.484, support = 6.27, residual support = 48.3: * O HA GLU- 64 - HN GLU- 64 2.75 +/- 0.10 99.328% * 93.2354% (0.48 6.27 48.28) = 99.996% kept HA PRO 59 - HN GLU- 64 6.74 +/- 0.57 0.607% * 0.6109% (1.00 0.02 0.58) = 0.004% HA ALA 42 - HN GLU- 64 11.61 +/- 0.45 0.019% * 0.4436% (0.72 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 64 12.74 +/- 0.52 0.011% * 0.3952% (0.64 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 64 12.31 +/- 0.64 0.013% * 0.3214% (0.52 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 64 14.08 +/- 0.88 0.006% * 0.5299% (0.86 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 64 14.17 +/- 0.75 0.006% * 0.2175% (0.35 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 64 17.21 +/- 1.67 0.002% * 0.5102% (0.83 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 64 19.05 +/- 1.88 0.001% * 0.5478% (0.89 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 64 16.09 +/- 0.77 0.003% * 0.2084% (0.34 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 64 19.76 +/- 0.77 0.001% * 0.5478% (0.89 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 64 20.47 +/- 2.21 0.001% * 0.2739% (0.45 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 64 17.84 +/- 0.33 0.001% * 0.1070% (0.17 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 64 24.68 +/- 1.60 0.000% * 0.5478% (0.89 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 64 27.54 +/- 1.48 0.000% * 0.5639% (0.92 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 64 21.54 +/- 0.53 0.000% * 0.1070% (0.17 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 64 40.66 +/- 9.45 0.000% * 0.5102% (0.83 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 64 23.89 +/- 0.58 0.000% * 0.0943% (0.15 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 64 25.70 +/- 0.49 0.000% * 0.1070% (0.17 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 64 29.98 +/- 1.26 0.000% * 0.1209% (0.20 0.02 0.02) = 0.000% Distance limit 5.45 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 = 0.917, support = 4.86, residual support = 22.6: * HB3 LYS+ 63 - HN GLU- 64 4.38 +/- 0.51 57.474% * 97.6181% (0.92 4.87 22.63) = 99.827% kept HG3 LYS+ 63 - HN GLU- 64 4.68 +/- 0.86 42.461% * 0.2284% (0.52 0.02 22.63) = 0.173% HB3 LYS+ 108 - HN GLU- 64 19.31 +/- 2.07 0.011% * 0.4007% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN GLU- 64 18.79 +/- 1.28 0.013% * 0.2982% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN GLU- 64 19.58 +/- 2.63 0.013% * 0.2284% (0.52 0.02 0.02) = 0.000% HB2 GLU- 109 - HN GLU- 64 20.90 +/- 2.66 0.007% * 0.3476% (0.80 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN GLU- 64 21.41 +/- 0.61 0.005% * 0.1629% (0.37 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 64 21.73 +/- 0.86 0.005% * 0.0966% (0.22 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 64 25.15 +/- 0.41 0.002% * 0.2458% (0.56 0.02 0.02) = 0.000% HG2 ARG+ 84 - HN GLU- 64 22.25 +/- 1.30 0.004% * 0.0859% (0.20 0.02 0.02) = 0.000% HB3 GLU- 18 - HN GLU- 64 21.75 +/- 0.53 0.005% * 0.0760% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN GLU- 64 36.76 +/- 8.36 0.001% * 0.2113% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.986, support = 3.39, residual support = 33.0: QG1 VAL 65 - HN GLU- 64 3.55 +/- 0.35 74.831% * 96.3883% (0.99 3.39 32.98) = 99.945% kept QG2 ILE 101 - HN GLU- 64 6.13 +/- 0.34 3.045% * 0.5733% (0.99 0.02 2.84) = 0.024% QG1 VAL 62 - HN GLU- 64 4.44 +/- 0.22 20.395% * 0.0777% (0.13 0.02 5.22) = 0.022% QG2 ILE 48 - HN GLU- 64 7.45 +/- 0.50 0.973% * 0.5367% (0.93 0.02 0.02) = 0.007% QG1 VAL 40 - HN GLU- 64 8.99 +/- 0.53 0.334% * 0.1135% (0.20 0.02 0.02) = 0.001% QD1 ILE 68 - HN GLU- 64 9.31 +/- 0.62 0.290% * 0.1005% (0.17 0.02 0.02) = 0.000% QG2 ILE 68 - HN GLU- 64 11.54 +/- 0.43 0.070% * 0.3248% (0.56 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 64 13.11 +/- 0.63 0.035% * 0.3248% (0.56 0.02 0.02) = 0.000% QG2 THR 96 - HN GLU- 64 16.05 +/- 0.42 0.010% * 0.5624% (0.98 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLU- 64 16.01 +/- 0.66 0.010% * 0.3712% (0.64 0.02 0.02) = 0.000% QG2 VAL 94 - HN GLU- 64 18.92 +/- 0.65 0.004% * 0.3248% (0.56 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLU- 64 18.74 +/- 0.76 0.004% * 0.3019% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.17, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 896 (4.36, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 897 (7.79, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (7.76, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 899 (3.73, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 900 (2.24, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 901 (7.58, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 902 (3.88, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 903 (7.53, 7.53, 115.71 ppm): 1 diagonal assignment: * HN ASP- 82 - HN ASP- 82 (0.96) kept Peak 904 (2.63, 7.53, 115.71 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 5.03, residual support = 39.4: * O HB3 ASP- 82 - HN ASP- 82 2.23 +/- 0.10 99.688% * 98.8120% (0.63 5.03 39.40) = 99.999% kept HB3 ASP- 36 - HN ASP- 82 6.16 +/- 0.53 0.265% * 0.3198% (0.52 0.02 0.02) = 0.001% HB2 PHE 34 - HN ASP- 82 8.13 +/- 0.45 0.046% * 0.1065% (0.17 0.02 0.02) = 0.000% HE3 LYS+ 20 - HN ASP- 82 16.40 +/- 0.57 0.001% * 0.3441% (0.55 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 82 26.01 +/- 0.75 0.000% * 0.4175% (0.67 0.02 0.02) = 0.000% Distance limit 4.85 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 = 0.302, support = 4.43, residual support = 39.4: * O HB2 ASP- 82 - HN ASP- 82 3.17 +/- 0.28 95.606% * 92.3990% (0.30 4.44 39.40) = 99.938% kept HB3 LYS+ 78 - HN ASP- 82 5.45 +/- 0.40 4.322% * 1.2462% (0.90 0.02 6.41) = 0.061% HB3 GLU- 75 - HN ASP- 82 11.47 +/- 0.35 0.048% * 0.7974% (0.58 0.02 0.02) = 0.000% HB VAL 47 - HN ASP- 82 15.39 +/- 0.57 0.008% * 1.3380% (0.97 0.02 0.02) = 0.000% HG2 GLU- 45 - HN ASP- 82 15.48 +/- 0.73 0.008% * 0.3005% (0.22 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ASP- 82 17.94 +/- 0.53 0.003% * 0.6571% (0.48 0.02 0.02) = 0.000% HB VAL 99 - HN ASP- 82 17.77 +/- 0.38 0.003% * 0.2083% (0.15 0.02 0.02) = 0.000% HG2 GLN 102 - HN ASP- 82 22.95 +/- 1.30 0.001% * 0.4605% (0.33 0.02 0.02) = 0.000% HG2 PRO 104 - HN ASP- 82 30.05 +/- 1.88 0.000% * 1.0810% (0.78 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 82 42.59 +/- 5.82 0.000% * 1.2756% (0.93 0.02 0.02) = 0.000% HB3 PRO 104 - HN ASP- 82 30.26 +/- 1.07 0.000% * 0.2364% (0.17 0.02 0.02) = 0.000% Distance limit 4.98 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 = 4.44, residual support = 39.4: * O HA ASP- 82 - HN ASP- 82 2.87 +/- 0.04 99.988% * 97.4130% (0.52 4.44 39.40) = 100.000% kept HA VAL 73 - HN ASP- 82 13.40 +/- 0.38 0.010% * 0.6684% (0.78 0.02 0.02) = 0.000% HA VAL 65 - HN ASP- 82 19.08 +/- 0.45 0.001% * 0.7240% (0.85 0.02 0.02) = 0.000% HB3 SER 49 - HN ASP- 82 20.76 +/- 0.68 0.001% * 0.6941% (0.82 0.02 0.02) = 0.000% HA GLU- 12 - HN ASP- 82 24.20 +/- 1.80 0.000% * 0.1288% (0.15 0.02 0.02) = 0.000% HA VAL 105 - HN ASP- 82 30.17 +/- 1.27 0.000% * 0.1858% (0.22 0.02 0.02) = 0.000% HB THR 106 - HN ASP- 82 33.95 +/- 2.41 0.000% * 0.1858% (0.22 0.02 0.02) = 0.000% Distance limit 5.14 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 = 0.171, support = 4.04, residual support = 29.5: * HB3 LYS+ 81 - HN ASP- 82 3.92 +/- 0.23 78.410% * 86.2717% (0.17 4.05 29.55) = 99.679% kept HG3 ARG+ 84 - HN ASP- 82 6.08 +/- 0.93 9.174% * 1.6706% (0.67 0.02 0.02) = 0.226% HG3 LYS+ 78 - HN ASP- 82 5.51 +/- 0.39 11.441% * 0.4813% (0.19 0.02 6.41) = 0.081% HG LEU 43 - HN ASP- 82 8.84 +/- 0.65 0.703% * 0.9999% (0.40 0.02 0.02) = 0.010% HB3 MET 97 - HN ASP- 82 10.55 +/- 0.32 0.216% * 0.8296% (0.33 0.02 0.02) = 0.003% HB ILE 68 - HN ASP- 82 15.26 +/- 0.44 0.024% * 0.9999% (0.40 0.02 0.02) = 0.000% HG2 ARG+ 22 - HN ASP- 82 18.37 +/- 1.37 0.008% * 2.4267% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 82 17.40 +/- 0.44 0.011% * 1.1838% (0.48 0.02 0.02) = 0.000% HB ILE 100 - HN ASP- 82 19.20 +/- 0.70 0.006% * 1.0904% (0.44 0.02 0.02) = 0.000% HG LEU 23 - HN ASP- 82 19.72 +/- 0.42 0.005% * 1.2796% (0.52 0.02 0.02) = 0.000% HG12 ILE 101 - HN ASP- 82 21.54 +/- 0.34 0.003% * 1.0904% (0.44 0.02 0.02) = 0.000% HB3 MET 126 - HN ASP- 82 68.75 +/-18.05 0.000% * 0.6762% (0.27 0.02 0.02) = 0.000% HB VAL 122 - HN ASP- 82 59.95 +/-13.84 0.000% * 0.9999% (0.40 0.02 0.02) = 0.000% Distance limit 5.03 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 = 5.07, residual support = 29.6: * T HN LYS+ 81 - HN ASP- 82 2.70 +/- 0.05 99.984% * 97.7353% (0.96 5.07 29.55) = 100.000% kept HN LEU 67 - HN ASP- 82 14.07 +/- 0.42 0.005% * 0.3855% (0.96 0.02 0.02) = 0.000% HN VAL 94 - HN ASP- 82 12.92 +/- 0.53 0.009% * 0.1093% (0.27 0.02 0.02) = 0.000% HN SER 49 - HN ASP- 82 19.28 +/- 0.33 0.001% * 0.3149% (0.78 0.02 0.02) = 0.000% HN GLU- 12 - HN ASP- 82 23.07 +/- 1.70 0.000% * 0.3933% (0.98 0.02 0.02) = 0.000% HN GLY 58 - HN ASP- 82 25.30 +/- 1.05 0.000% * 0.3630% (0.90 0.02 0.02) = 0.000% HN ALA 11 - HN ASP- 82 21.76 +/- 2.06 0.000% * 0.0607% (0.15 0.02 0.02) = 0.000% T HN THR 106 - HN ASP- 82 31.84 +/- 1.82 0.000% * 0.2856% (0.71 0.02 0.02) = 0.000% HN VAL 105 - HN ASP- 82 30.00 +/- 0.92 0.000% * 0.0981% (0.24 0.02 0.02) = 0.000% HN ASP- 115 - HN ASP- 82 47.69 +/- 7.62 0.000% * 0.2544% (0.63 0.02 0.02) = 0.000% Distance limit 5.23 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 = 2.96, residual support = 19.6: * T HN THR 79 - HN ASP- 82 3.51 +/- 0.17 99.995% * 99.3222% (0.97 2.96 19.65) = 100.000% kept HN GLY 30 - HN ASP- 82 18.64 +/- 0.41 0.005% * 0.6778% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.46, residual support = 17.8: * HN TYR 83 - HN ASP- 82 2.88 +/- 0.26 100.000% * 99.6689% (0.37 4.46 17.83) = 100.000% kept HN VAL 13 - HN ASP- 82 24.61 +/- 1.77 0.000% * 0.3311% (0.27 0.02 0.02) = 0.000% Distance limit 4.95 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 = 2.06, residual support = 13.7: * O HA ILE 29 - HN GLY 30 2.33 +/- 0.03 98.678% * 91.3905% (0.68 2.06 13.73) = 99.994% kept HA PRO 52 - HN GLY 30 5.00 +/- 0.59 1.309% * 0.3989% (0.31 0.02 0.02) = 0.006% HA GLU- 56 - HN GLY 30 12.87 +/- 2.32 0.006% * 0.1994% (0.15 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLY 30 13.42 +/- 0.61 0.003% * 0.3989% (0.31 0.02 0.02) = 0.000% HA VAL 94 - HN GLY 30 13.72 +/- 0.44 0.002% * 0.4409% (0.34 0.02 0.02) = 0.000% HA ASP- 36 - HN GLY 30 17.61 +/- 0.21 0.001% * 1.2924% (1.00 0.02 0.02) = 0.000% HA LEU 90 - HN GLY 30 17.39 +/- 1.09 0.001% * 0.7839% (0.60 0.02 0.02) = 0.000% HA ALA 93 - HN GLY 30 17.86 +/- 0.44 0.000% * 0.6291% (0.48 0.02 0.02) = 0.000% HA SER 85 - HN GLY 30 16.68 +/- 0.79 0.001% * 0.3989% (0.31 0.02 0.02) = 0.000% HA THR 106 - HN GLY 30 27.54 +/- 2.31 0.000% * 1.1591% (0.89 0.02 0.02) = 0.000% HA CYS 121 - HN GLY 30 47.68 +/-10.39 0.000% * 1.1931% (0.92 0.02 0.02) = 0.000% HB3 CYS 121 - HN GLY 30 47.80 +/-10.12 0.000% * 1.0349% (0.80 0.02 0.02) = 0.000% HA VAL 122 - HN GLY 30 49.36 +/-11.75 0.000% * 0.6800% (0.52 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.248, support = 2.19, residual support = 9.53: * O HA1 GLY 30 - HN GLY 30 2.41 +/- 0.22 98.239% * 88.6411% (0.25 2.19 9.53) = 99.938% kept HD3 PRO 31 - HN GLY 30 4.80 +/- 0.06 1.756% * 3.0699% (0.94 0.02 3.39) = 0.062% HA VAL 40 - HN GLY 30 14.82 +/- 0.42 0.002% * 2.0994% (0.64 0.02 0.02) = 0.000% HA VAL 80 - HN GLY 30 15.25 +/- 0.31 0.002% * 2.2292% (0.68 0.02 0.02) = 0.000% HA1 GLY 71 - HN GLY 30 21.06 +/- 0.32 0.000% * 3.2380% (0.99 0.02 0.02) = 0.000% HA VAL 62 - HN GLY 30 16.68 +/- 0.52 0.001% * 0.7225% (0.22 0.02 0.02) = 0.000% Distance limit 4.81 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 = 0.941, support = 3.48, residual support = 13.7: * QG2 ILE 29 - HN GLY 30 2.05 +/- 0.20 99.077% * 96.2595% (0.94 3.48 13.73) = 99.995% kept QD1 LEU 17 - HN GLY 30 4.62 +/- 0.04 0.895% * 0.4891% (0.83 0.02 1.97) = 0.005% QG2 VAL 99 - HN GLY 30 8.44 +/- 0.25 0.024% * 0.3551% (0.60 0.02 0.02) = 0.000% QG2 VAL 62 - HN GLY 30 14.61 +/- 0.55 0.001% * 0.5842% (0.99 0.02 0.02) = 0.000% QG2 VAL 80 - HN GLY 30 12.32 +/- 0.35 0.003% * 0.1997% (0.34 0.02 0.02) = 0.000% QG2 VAL 73 - HN GLY 30 18.21 +/- 0.71 0.000% * 0.5651% (0.96 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLY 30 19.28 +/- 2.74 0.000% * 0.5079% (0.86 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLY 30 20.44 +/- 2.94 0.000% * 0.4688% (0.80 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLY 30 18.63 +/- 0.32 0.000% * 0.3081% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLY 30 32.16 +/- 5.00 0.000% * 0.2625% (0.45 0.02 0.02) = 0.000% Distance limit 5.04 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 = 2.74, residual support = 9.53: * O HA2 GLY 30 - HN GLY 30 2.57 +/- 0.23 99.616% * 96.6785% (0.94 2.74 9.53) = 99.998% kept HA GLN 16 - HN GLY 30 7.33 +/- 0.57 0.234% * 0.6240% (0.83 0.02 0.02) = 0.002% HA LYS+ 20 - HN GLY 30 7.94 +/- 0.33 0.141% * 0.5132% (0.68 0.02 0.02) = 0.001% HA VAL 99 - HN GLY 30 13.20 +/- 0.35 0.006% * 0.7067% (0.94 0.02 0.02) = 0.000% HA THR 39 - HN GLY 30 16.87 +/- 0.33 0.001% * 0.7323% (0.98 0.02 0.02) = 0.000% HA THR 61 - HN GLY 30 17.06 +/- 0.55 0.001% * 0.7454% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.705, support = 0.0195, residual support = 1.93: HN LYS+ 32 - HN GLY 30 6.32 +/- 0.04 96.491% * 28.0672% (0.72 0.02 1.97) = 97.543% kept HN ASN 57 - HN GLY 30 13.29 +/- 1.53 1.513% * 32.2850% (0.83 0.02 0.02) = 1.759% HN THR 95 - HN GLY 30 12.63 +/- 0.35 1.539% * 7.6492% (0.20 0.02 0.02) = 0.424% HN LYS+ 60 - HN GLY 30 16.82 +/- 0.62 0.281% * 18.8140% (0.48 0.02 0.02) = 0.190% HN SER 69 - HN GLY 30 18.08 +/- 0.28 0.177% * 13.1846% (0.34 0.02 0.02) = 0.084% Distance limit 5.50 A violated in 20 structures by 0.82 A, eliminated. Peak unassigned. Peak 921 (4.06, 8.23, 114.86 ppm): 5 chemical-shift based assignments, quality = 0.986, support = 4.41, residual support = 18.8: O HB2 SER 49 - HN SER 49 2.27 +/- 0.19 84.152% * 98.6785% (0.99 4.41 18.82) = 99.962% kept * O HB3 SER 49 - HN SER 49 3.17 +/- 0.30 15.845% * 0.1968% (0.43 0.02 18.82) = 0.038% HB THR 38 - HN SER 49 13.09 +/- 0.36 0.002% * 0.4357% (0.96 0.02 0.02) = 0.000% HB3 SER 85 - HN SER 49 21.12 +/- 0.87 0.000% * 0.2375% (0.52 0.02 0.02) = 0.000% HA VAL 125 - HN SER 49 52.08 +/-11.59 0.000% * 0.4515% (1.00 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 922 (8.23, 8.23, 114.86 ppm): 1 diagonal assignment: * HN SER 49 - HN SER 49 (0.92) kept Peak 923 (1.72, 8.23, 114.86 ppm): 4 chemical-shift based assignments, quality = 0.446, support = 6.41, residual support = 50.4: * HB ILE 48 - HN SER 49 2.54 +/- 0.07 99.993% * 98.9452% (0.45 6.41 50.43) = 100.000% kept HB3 LEU 23 - HN SER 49 12.85 +/- 0.51 0.006% * 0.2124% (0.31 0.02 0.02) = 0.000% HB2 GLN 16 - HN SER 49 18.66 +/- 0.77 0.001% * 0.6511% (0.94 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN SER 49 38.09 +/- 7.45 0.000% * 0.1914% (0.28 0.02 0.02) = 0.000% Distance limit 4.80 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 = 0.721, support = 4.81, residual support = 18.8: * O HA SER 49 - HN SER 49 2.88 +/- 0.03 62.515% * 97.0231% (0.72 4.82 18.82) = 99.804% kept O HB3 SER 49 - HN SER 49 3.17 +/- 0.30 37.333% * 0.3187% (0.57 0.02 18.82) = 0.196% HA ALA 42 - HN SER 49 8.71 +/- 0.30 0.084% * 0.3585% (0.64 0.02 0.02) = 0.000% HA PRO 59 - HN SER 49 9.17 +/- 0.34 0.062% * 0.1234% (0.22 0.02 0.02) = 0.000% HA GLU- 54 - HN SER 49 15.11 +/- 0.37 0.003% * 0.2485% (0.45 0.02 0.02) = 0.000% HA GLU- 10 - HN SER 49 17.60 +/- 1.37 0.001% * 0.2485% (0.45 0.02 0.02) = 0.000% HA GLU- 109 - HN SER 49 23.22 +/- 4.32 0.000% * 0.4971% (0.89 0.02 0.02) = 0.000% HA GLU- 12 - HN SER 49 23.10 +/- 1.50 0.000% * 0.5530% (0.99 0.02 0.02) = 0.000% HA ASP- 82 - HN SER 49 21.67 +/- 0.37 0.000% * 0.3807% (0.68 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 49 22.96 +/- 4.14 0.000% * 0.2485% (0.45 0.02 0.02) = 0.000% Distance limit 5.10 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 = 0.869, support = 6.35, residual support = 50.4: * QG2 ILE 48 - HN SER 49 3.09 +/- 0.19 96.862% * 97.8104% (0.87 6.35 50.43) = 99.993% kept QG1 VAL 65 - HN SER 49 6.10 +/- 0.31 1.786% * 0.2824% (0.80 0.02 0.02) = 0.005% QG2 VAL 65 - HN SER 49 6.67 +/- 0.28 1.030% * 0.1203% (0.34 0.02 0.02) = 0.001% QG2 ILE 101 - HN SER 49 10.60 +/- 0.32 0.063% * 0.3313% (0.93 0.02 0.02) = 0.000% QG1 VAL 40 - HN SER 49 11.00 +/- 0.54 0.052% * 0.1581% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 44 - HN SER 49 9.70 +/- 0.51 0.116% * 0.0544% (0.15 0.02 0.02) = 0.000% QD1 ILE 19 - HN SER 49 12.01 +/- 0.80 0.035% * 0.1203% (0.34 0.02 0.02) = 0.000% QG2 THR 96 - HN SER 49 15.68 +/- 0.37 0.006% * 0.3336% (0.94 0.02 0.02) = 0.000% HG LEU 74 - HN SER 49 15.77 +/- 0.73 0.006% * 0.3059% (0.86 0.02 0.02) = 0.000% QD1 ILE 68 - HN SER 49 14.42 +/- 0.85 0.011% * 0.1450% (0.41 0.02 0.02) = 0.000% HG12 ILE 19 - HN SER 49 13.88 +/- 0.80 0.014% * 0.0879% (0.25 0.02 0.02) = 0.000% QG2 ILE 68 - HN SER 49 15.92 +/- 0.23 0.005% * 0.0980% (0.28 0.02 0.02) = 0.000% QG2 VAL 94 - HN SER 49 16.03 +/- 0.70 0.005% * 0.0980% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN SER 49 14.50 +/- 0.47 0.010% * 0.0544% (0.15 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 926 (7.27, 8.23, 114.86 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 5.67, residual support = 50.4: * T HN ILE 48 - HN SER 49 2.94 +/- 0.05 100.000% *100.0000% (0.20 5.67 50.43) = 100.000% kept Distance limit 5.12 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 = 0.388, support = 0.0174, residual support = 0.0174: HA LEU 74 - HN SER 49 17.58 +/- 0.30 85.334% * 34.6865% (0.45 0.02 0.02) = 86.902% kept HA1 GLY 114 - HN SER 49 31.45 +/- 5.75 5.860% * 43.8022% (0.56 0.02 0.02) = 7.536% HA1 GLY 92 - HN SER 49 25.73 +/- 0.65 8.806% * 21.5112% (0.28 0.02 0.02) = 5.561% Distance limit 5.02 A violated in 20 structures by 12.56 A, eliminated. Peak unassigned. Peak 928 (0.37, 8.23, 114.86 ppm): 2 chemical-shift based assignments, quality = 0.102, support = 3.57, residual support = 33.5: * QD1 ILE 48 - HN SER 49 4.36 +/- 0.17 69.405% * 46.5433% (0.15 5.38 50.43) = 66.388% kept HG12 ILE 48 - HN SER 49 5.02 +/- 0.21 30.595% * 53.4567% (0.15 6.18 50.43) = 33.612% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.16, 8.16, 114.88 ppm): 1 diagonal assignment: * HN SER 41 - HN SER 41 (0.92) kept Peak 930 (3.81, 8.16, 114.88 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 3.26, residual support = 6.53: * O HB3 SER 41 - HN SER 41 2.89 +/- 0.42 99.996% * 98.1954% (1.00 3.26 6.53) = 100.000% kept HD3 PRO 86 - HN SER 41 16.62 +/- 0.49 0.004% * 0.4818% (0.80 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 41 24.43 +/- 0.53 0.000% * 0.3166% (0.53 0.02 0.02) = 0.000% HD3 PRO 112 - HN SER 41 34.03 +/- 4.47 0.000% * 0.5692% (0.94 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 41 41.61 +/- 7.91 0.000% * 0.4370% (0.73 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.108, support = 0.0124, residual support = 0.0124: HA LEU 23 - HN SER 41 16.99 +/- 0.32 89.762% * 15.6215% (0.17 0.02 0.02) = 61.879% kept HA ASN 15 - HN SER 41 24.49 +/- 0.79 10.238% * 84.3785% (0.94 0.02 0.02) = 38.121% Distance limit 5.50 A violated in 20 structures by 11.49 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 = 12.2: * T HN ALA 42 - HN SER 41 2.58 +/- 0.05 100.000% * 99.5214% (0.90 3.00 12.18) = 100.000% kept HN VAL 13 - HN SER 41 27.91 +/- 1.13 0.000% * 0.4786% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 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 = 38.1: * T HN VAL 40 - HN SER 41 2.66 +/- 0.05 100.000% *100.0000% (0.76 5.40 38.13) = 100.000% kept Distance limit 5.32 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 = 0.994, support = 2.43, residual support = 12.1: HA ALA 42 - HN SER 41 5.15 +/- 0.04 28.760% * 93.5740% (1.00 2.44 12.18) = 99.716% kept HA GLU- 75 - HN SER 41 4.43 +/- 0.27 69.962% * 0.1042% (0.14 0.02 0.02) = 0.270% HA ASN 76 - HN SER 41 8.95 +/- 0.29 1.012% * 0.2889% (0.37 0.02 0.02) = 0.011% HA SER 49 - HN SER 41 15.64 +/- 0.33 0.037% * 0.7680% (1.00 0.02 0.02) = 0.001% HA ASP- 82 - HN SER 41 12.59 +/- 0.34 0.135% * 0.1714% (0.22 0.02 0.02) = 0.001% HB3 SER 49 - HN SER 41 14.93 +/- 0.68 0.050% * 0.3548% (0.46 0.02 0.02) = 0.001% HA PRO 59 - HN SER 41 16.20 +/- 0.41 0.030% * 0.5287% (0.69 0.02 0.02) = 0.001% HA GLU- 10 - HN SER 41 22.12 +/- 0.96 0.005% * 0.7105% (0.92 0.02 0.02) = 0.000% HA GLU- 54 - HN SER 41 24.33 +/- 0.42 0.003% * 0.7105% (0.92 0.02 0.02) = 0.000% HA ALA 11 - HN SER 41 25.13 +/- 1.25 0.002% * 0.3451% (0.45 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 41 29.57 +/- 2.22 0.001% * 0.7105% (0.92 0.02 0.02) = 0.000% HA GLU- 12 - HN SER 41 27.34 +/- 1.11 0.001% * 0.4979% (0.65 0.02 0.02) = 0.000% HA GLU- 109 - HN SER 41 30.49 +/- 2.80 0.001% * 0.7105% (0.92 0.02 0.02) = 0.000% HA GLU- 107 - HN SER 41 27.89 +/- 2.33 0.001% * 0.2625% (0.34 0.02 0.02) = 0.000% HA ASN 119 - HN SER 41 48.32 +/-10.76 0.000% * 0.2625% (0.34 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 935 (2.48, 8.16, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.896, support = 4.8, residual support = 38.1: * HB VAL 40 - HN SER 41 3.05 +/- 0.30 98.937% * 98.7913% (0.90 4.80 38.13) = 99.998% kept HG3 GLU- 45 - HN SER 41 6.82 +/- 0.30 1.036% * 0.2058% (0.45 0.02 0.02) = 0.002% HG3 PRO 35 - HN SER 41 13.45 +/- 0.31 0.016% * 0.3676% (0.80 0.02 0.02) = 0.000% HB3 PRO 59 - HN SER 41 14.32 +/- 0.43 0.011% * 0.0708% (0.15 0.02 0.02) = 0.000% HG3 MET 118 - HN SER 41 46.68 +/-10.03 0.000% * 0.3676% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN SER 41 35.22 +/- 5.32 0.000% * 0.1968% (0.43 0.02 0.02) = 0.000% Distance limit 5.35 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 = 4.68, residual support = 38.1: * QG1 VAL 40 - HN SER 41 3.63 +/- 0.48 84.706% * 97.5317% (0.90 4.69 38.13) = 99.918% kept HG3 LYS+ 44 - HN SER 41 5.18 +/- 0.57 13.728% * 0.4548% (0.98 0.02 0.02) = 0.076% QG2 VAL 65 - HN SER 41 8.82 +/- 0.50 0.484% * 0.4478% (0.96 0.02 0.02) = 0.003% HG LEU 74 - HN SER 41 8.37 +/- 0.69 0.725% * 0.2258% (0.49 0.02 0.02) = 0.002% HG3 LYS+ 66 - HN SER 41 10.82 +/- 0.88 0.151% * 0.4548% (0.98 0.02 0.02) = 0.001% QD1 ILE 68 - HN SER 41 11.70 +/- 0.74 0.092% * 0.4283% (0.92 0.02 0.02) = 0.000% QG2 ILE 48 - HN SER 41 11.62 +/- 0.26 0.091% * 0.2760% (0.59 0.02 0.02) = 0.000% QG2 ILE 101 - HN SER 41 14.66 +/- 0.32 0.022% * 0.1809% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.646, support = 3.48, residual support = 6.96: * QG2 THR 39 - HN SER 41 4.25 +/- 0.03 98.251% * 95.6693% (0.65 3.48 6.96) = 99.987% kept HG3 LYS+ 81 - HN SER 41 9.88 +/- 1.33 0.846% * 0.7373% (0.87 0.02 0.02) = 0.007% HG2 LYS+ 78 - HN SER 41 10.79 +/- 1.27 0.696% * 0.7100% (0.83 0.02 0.02) = 0.005% HG13 ILE 68 - HN SER 41 12.72 +/- 0.73 0.147% * 0.3811% (0.45 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN SER 41 16.00 +/- 0.34 0.035% * 0.8500% (1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HN SER 41 17.86 +/- 0.38 0.018% * 0.8041% (0.94 0.02 0.02) = 0.000% QB ALA 11 - HN SER 41 20.79 +/- 1.08 0.008% * 0.8481% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 938 (8.81, 8.82, 115.02 ppm): 1 diagonal assignment: * HN ASN 57 - HN ASN 57 (0.86) kept Peak 940 (4.38, 8.82, 115.02 ppm): 12 chemical-shift based assignments, quality = 0.439, support = 3.28, residual support = 21.0: * O HA ASN 57 - HN ASN 57 2.45 +/- 0.27 99.706% * 90.2041% (0.44 3.28 21.05) = 99.996% kept HA TRP 51 - HN ASN 57 7.54 +/- 1.43 0.221% * 1.1622% (0.93 0.02 0.02) = 0.003% HA LYS+ 60 - HN ASN 57 9.34 +/- 0.70 0.038% * 1.1857% (0.95 0.02 0.02) = 0.000% HA2 GLY 26 - HN ASN 57 12.37 +/- 2.34 0.017% * 0.7948% (0.63 0.02 0.02) = 0.000% HA SER 27 - HN ASN 57 13.32 +/- 1.14 0.006% * 1.2286% (0.98 0.02 0.02) = 0.000% HA PRO 104 - HN ASN 57 13.86 +/- 3.08 0.009% * 0.3792% (0.30 0.02 0.02) = 0.000% HB THR 61 - HN ASN 57 14.83 +/- 0.86 0.002% * 0.9389% (0.75 0.02 0.02) = 0.000% HA PRO 112 - HN ASN 57 23.61 +/- 5.58 0.000% * 0.2152% (0.17 0.02 0.02) = 0.000% HA THR 95 - HN ASN 57 23.44 +/- 1.16 0.000% * 0.5051% (0.40 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 57 27.56 +/- 1.61 0.000% * 1.2259% (0.98 0.02 0.02) = 0.000% HA SER 88 - HN ASN 57 30.50 +/- 2.40 0.000% * 1.0262% (0.82 0.02 0.02) = 0.000% HA ALA 91 - HN ASN 57 32.62 +/- 1.69 0.000% * 1.1341% (0.90 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.941, support = 3.74, residual support = 18.5: * HB2 GLU- 56 - HN ASN 57 3.80 +/- 0.72 99.393% * 95.9844% (0.94 3.74 18.52) = 99.998% kept HB VAL 65 - HN ASN 57 11.44 +/- 1.68 0.316% * 0.3728% (0.68 0.02 0.02) = 0.001% HB VAL 105 - HN ASN 57 14.58 +/- 4.28 0.167% * 0.4148% (0.76 0.02 0.02) = 0.001% HB3 LEU 43 - HN ASN 57 16.55 +/- 1.32 0.024% * 0.5380% (0.99 0.02 0.02) = 0.000% HG2 GLU- 45 - HN ASN 57 16.52 +/- 1.19 0.022% * 0.3073% (0.56 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ASN 57 15.86 +/- 1.12 0.030% * 0.1509% (0.28 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 57 23.60 +/- 5.60 0.008% * 0.4672% (0.86 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 57 20.81 +/- 0.97 0.006% * 0.5196% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASN 57 21.32 +/- 4.88 0.018% * 0.1509% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASN 57 22.42 +/- 5.06 0.015% * 0.1208% (0.22 0.02 0.02) = 0.000% HB2 MET 118 - HN ASN 57 34.64 +/- 7.24 0.001% * 0.2642% (0.48 0.02 0.02) = 0.000% HB VAL 87 - HN ASN 57 33.48 +/- 1.86 0.000% * 0.5238% (0.96 0.02 0.02) = 0.000% HB VAL 125 - HN ASN 57 49.48 +/-11.33 0.000% * 0.1851% (0.34 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 942 (2.88, 8.82, 115.02 ppm): 2 chemical-shift based assignments, quality = 0.307, support = 4.1, residual support = 21.0: * O HB3 ASN 57 - HN ASN 57 3.77 +/- 0.34 100.000% * 99.6074% (0.31 4.10 21.05) = 100.000% kept HE3 LYS+ 81 - HN ASN 57 29.95 +/- 1.21 0.000% * 0.3926% (0.25 0.02 0.02) = 0.000% Distance limit 5.36 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 = 15.1: * T HN GLY 58 - HN ASN 57 3.10 +/- 0.62 99.652% * 95.3449% (0.89 2.86 15.07) = 99.998% kept HN SER 49 - HN ASN 57 10.61 +/- 1.75 0.268% * 0.7290% (0.98 0.02 0.02) = 0.002% HN VAL 105 - HN ASN 57 13.87 +/- 3.83 0.041% * 0.5401% (0.72 0.02 0.02) = 0.000% HN GLU- 45 - HN ASN 57 15.70 +/- 1.12 0.013% * 0.3620% (0.48 0.02 0.02) = 0.000% HN LEU 67 - HN ASN 57 16.91 +/- 0.93 0.006% * 0.5955% (0.80 0.02 0.02) = 0.000% HN THR 106 - HN ASN 57 16.28 +/- 3.14 0.012% * 0.1855% (0.25 0.02 0.02) = 0.000% HN ALA 11 - HN ASN 57 20.46 +/- 3.83 0.005% * 0.4211% (0.56 0.02 0.02) = 0.000% HN GLU- 12 - HN ASN 57 22.23 +/- 2.87 0.002% * 0.5109% (0.68 0.02 0.02) = 0.000% HN LYS+ 81 - HN ASN 57 25.53 +/- 1.35 0.001% * 0.5955% (0.80 0.02 0.02) = 0.000% HN VAL 94 - HN ASN 57 26.21 +/- 1.29 0.000% * 0.5684% (0.76 0.02 0.02) = 0.000% HN ASP- 115 - HN ASN 57 28.35 +/- 5.79 0.001% * 0.1472% (0.20 0.02 0.02) = 0.000% Distance limit 5.07 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 = 0.443, support = 3.85, residual support = 18.4: * HB3 GLU- 56 - HN ASN 57 4.27 +/- 0.59 60.118% * 90.7286% (0.45 3.88 18.52) = 99.400% kept HB3 LYS+ 55 - HN ASN 57 4.95 +/- 1.10 39.201% * 0.8362% (0.80 0.02 0.02) = 0.597% HB2 LYS+ 108 - HN ASN 57 18.47 +/- 5.40 0.573% * 0.1611% (0.15 0.02 0.02) = 0.002% HG3 PRO 104 - HN ASN 57 15.86 +/- 2.61 0.050% * 0.5912% (0.56 0.02 0.02) = 0.001% HB3 GLU- 109 - HN ASN 57 18.70 +/- 4.27 0.015% * 1.0236% (0.98 0.02 0.02) = 0.000% HG3 PRO 31 - HN ASN 57 19.42 +/- 1.51 0.007% * 0.8723% (0.83 0.02 0.02) = 0.000% HB2 GLU- 10 - HN ASN 57 18.50 +/- 3.78 0.018% * 0.3223% (0.31 0.02 0.02) = 0.000% HB VAL 73 - HN ASN 57 22.25 +/- 1.42 0.003% * 0.6756% (0.64 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 57 23.60 +/- 5.60 0.005% * 0.4332% (0.41 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASN 57 21.75 +/- 0.96 0.004% * 0.6334% (0.60 0.02 0.02) = 0.000% HB VAL 13 - HN ASN 57 25.57 +/- 3.23 0.002% * 1.0443% (1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HN ASN 57 29.92 +/- 6.51 0.001% * 1.0420% (0.99 0.02 0.02) = 0.000% HB2 PRO 35 - HN ASN 57 26.79 +/- 1.71 0.001% * 1.0236% (0.98 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASN 57 31.34 +/- 6.88 0.001% * 0.3223% (0.31 0.02 0.02) = 0.000% HB2 PRO 86 - HN ASN 57 31.34 +/- 1.95 0.000% * 0.2904% (0.28 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 946 (2.32, 8.82, 115.02 ppm): 6 chemical-shift based assignments, quality = 0.307, support = 3.9, residual support = 18.5: * HG3 GLU- 56 - HN ASN 57 4.45 +/- 0.55 99.305% * 94.1774% (0.31 3.90 18.52) = 99.993% kept HG2 GLU- 64 - HN ASN 57 11.05 +/- 1.02 0.664% * 0.8862% (0.56 0.02 0.02) = 0.006% HG2 PRO 112 - HN ASN 57 23.60 +/- 5.60 0.021% * 1.3866% (0.88 0.02 0.02) = 0.000% HB2 TYR 83 - HN ASN 57 23.73 +/- 1.45 0.006% * 1.2534% (0.80 0.02 0.02) = 0.000% HB3 PRO 116 - HN ASN 57 30.59 +/- 6.66 0.004% * 0.7619% (0.48 0.02 0.02) = 0.000% HB3 PRO 86 - HN ASN 57 31.70 +/- 1.83 0.001% * 1.5344% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.186, support = 3.69, residual support = 103.6: QD1 ILE 48 - HN ILE 48 3.33 +/- 0.18 54.812% * 49.5628% (0.34 6.77 189.91) = 54.572% kept * HG12 ILE 48 - HN ILE 48 3.43 +/- 0.38 44.867% * 50.4033% (0.34 6.88 189.91) = 45.428% HG12 ILE 48 - HZ2 TRP 51 8.74 +/- 0.68 0.190% * 0.0170% (0.04 0.02 0.02) = 0.000% QD1 ILE 48 - HZ2 TRP 51 9.18 +/- 0.58 0.132% * 0.0170% (0.04 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.31 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 = 0.486, support = 6.78, residual support = 189.9: * O HB ILE 48 - HN ILE 48 2.38 +/- 0.10 94.486% * 98.9136% (0.49 6.78 189.91) = 99.999% kept HB3 LEU 23 - HZ2 TRP 51 4.56 +/- 0.68 5.491% * 0.0237% (0.04 0.02 38.64) = 0.001% HB3 LEU 23 - HN ILE 48 11.79 +/- 0.78 0.007% * 0.2046% (0.34 0.02 0.02) = 0.000% HB ILE 48 - HZ2 TRP 51 10.17 +/- 0.40 0.015% * 0.0338% (0.06 0.02 0.02) = 0.000% HB2 GLN 16 - HN ILE 48 18.30 +/- 0.87 0.000% * 0.5537% (0.92 0.02 0.02) = 0.000% HB2 GLN 16 - HZ2 TRP 51 16.70 +/- 0.92 0.001% * 0.0641% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ILE 48 38.83 +/- 7.80 0.000% * 0.1851% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 117 - HZ2 TRP 51 37.41 +/- 8.61 0.000% * 0.0214% (0.04 0.02 0.02) = 0.000% Distance limit 4.79 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 = 0.964, support = 7.07, residual support = 189.9: * HG13 ILE 48 - HN ILE 48 2.17 +/- 0.23 96.075% * 98.1536% (0.96 7.07 189.91) = 99.994% kept HG2 PRO 59 - HN ILE 48 4.82 +/- 0.82 1.750% * 0.2870% (1.00 0.02 0.13) = 0.005% HG2 PRO 59 - HZ2 TRP 51 5.09 +/- 0.95 1.328% * 0.0332% (0.12 0.02 2.13) = 0.000% HB3 LYS+ 44 - HN ILE 48 6.30 +/- 0.47 0.215% * 0.0640% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ILE 48 8.96 +/- 0.30 0.022% * 0.2870% (1.00 0.02 0.17) = 0.000% HG3 LYS+ 55 - HZ2 TRP 51 6.07 +/- 0.77 0.379% * 0.0083% (0.03 0.02 3.39) = 0.000% HG3 PRO 52 - HZ2 TRP 51 6.83 +/- 0.26 0.117% * 0.0267% (0.09 0.02 14.51) = 0.000% HB3 LEU 67 - HN ILE 48 10.28 +/- 0.42 0.010% * 0.2089% (0.73 0.02 0.02) = 0.000% HG3 PRO 52 - HN ILE 48 10.51 +/- 0.33 0.009% * 0.2303% (0.80 0.02 0.02) = 0.000% QG2 THR 38 - HN ILE 48 8.54 +/- 0.20 0.031% * 0.0444% (0.15 0.02 0.02) = 0.000% HG13 ILE 48 - HZ2 TRP 51 8.81 +/- 0.68 0.029% * 0.0321% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ILE 48 12.02 +/- 1.82 0.005% * 0.0717% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 60 - HZ2 TRP 51 11.44 +/- 0.85 0.006% * 0.0332% (0.12 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 51 11.97 +/- 0.39 0.004% * 0.0242% (0.08 0.02 0.02) = 0.000% HG3 ARG+ 22 - HZ2 TRP 51 10.11 +/- 0.45 0.011% * 0.0083% (0.03 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ILE 48 15.58 +/- 0.57 0.001% * 0.0717% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 44 - HZ2 TRP 51 11.77 +/- 0.94 0.005% * 0.0074% (0.03 0.02 0.02) = 0.000% QB ALA 70 - HN ILE 48 16.88 +/- 0.30 0.001% * 0.0569% (0.20 0.02 0.02) = 0.000% QG2 THR 38 - HZ2 TRP 51 14.17 +/- 0.22 0.001% * 0.0051% (0.02 0.02 0.02) = 0.000% HG LEU 90 - HN ILE 48 26.62 +/- 1.93 0.000% * 0.1513% (0.53 0.02 0.02) = 0.000% QB ALA 70 - HZ2 TRP 51 16.15 +/- 0.27 0.001% * 0.0066% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN ILE 48 29.80 +/- 3.65 0.000% * 0.0888% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ILE 48 29.70 +/- 4.47 0.000% * 0.0640% (0.22 0.02 0.02) = 0.000% HG LEU 90 - HZ2 TRP 51 27.20 +/- 1.87 0.000% * 0.0175% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 113 - HZ2 TRP 51 28.24 +/- 4.17 0.000% * 0.0103% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 113 - HZ2 TRP 51 28.11 +/- 5.06 0.000% * 0.0074% (0.03 0.02 0.02) = 0.000% Distance limit 4.83 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 = 0.945, support = 5.67, residual support = 50.4: * HN SER 49 - HN ILE 48 2.94 +/- 0.05 90.806% * 97.4874% (0.94 5.67 50.43) = 99.988% kept HN GLU- 45 - HN ILE 48 4.93 +/- 0.09 4.159% * 0.2059% (0.57 0.02 21.56) = 0.010% HN GLY 58 - HZ2 TRP 51 5.59 +/- 1.02 4.692% * 0.0351% (0.10 0.02 11.15) = 0.002% HN GLY 58 - HN ILE 48 9.12 +/- 1.07 0.143% * 0.3037% (0.83 0.02 0.02) = 0.000% HN LEU 67 - HN ILE 48 10.09 +/- 0.35 0.058% * 0.2640% (0.73 0.02 0.02) = 0.000% HN SER 49 - HZ2 TRP 51 10.05 +/- 0.28 0.059% * 0.0398% (0.11 0.02 0.02) = 0.000% HN VAL 105 - HN ILE 48 16.49 +/- 2.06 0.004% * 0.2912% (0.80 0.02 0.02) = 0.000% HN LYS+ 81 - HN ILE 48 15.91 +/- 0.27 0.004% * 0.2640% (0.73 0.02 0.02) = 0.000% HN LEU 67 - HZ2 TRP 51 11.20 +/- 0.42 0.031% * 0.0306% (0.08 0.02 0.02) = 0.000% HN VAL 105 - HZ2 TRP 51 13.49 +/- 2.38 0.017% * 0.0337% (0.09 0.02 0.02) = 0.000% HN GLU- 45 - HZ2 TRP 51 12.58 +/- 0.32 0.015% * 0.0238% (0.07 0.02 0.02) = 0.000% HN ALA 11 - HN ILE 48 19.81 +/- 1.29 0.001% * 0.2352% (0.65 0.02 0.02) = 0.000% HN VAL 94 - HN ILE 48 21.46 +/- 0.44 0.001% * 0.3037% (0.83 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 18.35 +/- 1.77 0.002% * 0.0720% (0.20 0.02 0.02) = 0.000% HN GLU- 12 - HN ILE 48 21.89 +/- 1.39 0.001% * 0.2205% (0.61 0.02 0.02) = 0.000% HN ALA 11 - HZ2 TRP 51 18.33 +/- 2.70 0.002% * 0.0272% (0.07 0.02 0.02) = 0.000% HN THR 106 - HZ2 TRP 51 16.42 +/- 1.44 0.004% * 0.0083% (0.02 0.02 0.02) = 0.000% HN GLU- 12 - HZ2 TRP 51 20.16 +/- 1.83 0.001% * 0.0255% (0.07 0.02 0.02) = 0.000% HN VAL 94 - HZ2 TRP 51 20.98 +/- 0.42 0.001% * 0.0351% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HZ2 TRP 51 20.87 +/- 0.35 0.001% * 0.0306% (0.08 0.02 0.02) = 0.000% HN ASP- 115 - HN ILE 48 33.35 +/- 5.23 0.000% * 0.0561% (0.15 0.02 0.02) = 0.000% HN ASP- 115 - HZ2 TRP 51 31.75 +/- 5.73 0.000% * 0.0065% (0.02 0.02 0.02) = 0.000% Distance limit 5.15 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 = 0.824, support = 7.27, residual support = 189.4: * QG2 ILE 48 - HN ILE 48 3.69 +/- 0.02 39.174% * 97.7185% (0.83 7.29 189.91) = 99.757% kept QG1 VAL 65 - HN ILE 48 3.85 +/- 0.26 31.335% * 0.1965% (0.61 0.02 0.70) = 0.160% QG2 VAL 65 - HN ILE 48 4.34 +/- 0.33 15.643% * 0.1705% (0.53 0.02 0.70) = 0.069% QG2 ILE 101 - HZ2 TRP 51 5.40 +/- 0.51 4.553% * 0.0323% (0.10 0.02 3.50) = 0.004% QG2 VAL 65 - HZ2 TRP 51 5.29 +/- 0.47 5.303% * 0.0197% (0.06 0.02 0.02) = 0.003% HG3 LYS+ 44 - HN ILE 48 7.09 +/- 0.39 0.841% * 0.0901% (0.28 0.02 0.02) = 0.002% QG2 ILE 101 - HN ILE 48 9.11 +/- 0.26 0.175% * 0.2787% (0.86 0.02 0.02) = 0.001% QG1 VAL 40 - HN ILE 48 8.87 +/- 0.55 0.215% * 0.2096% (0.65 0.02 0.02) = 0.001% QG1 VAL 65 - HZ2 TRP 51 6.60 +/- 0.97 1.881% * 0.0227% (0.07 0.02 0.02) = 0.001% QG2 ILE 48 - HZ2 TRP 51 8.28 +/- 0.44 0.334% * 0.0310% (0.10 0.02 0.02) = 0.000% QD1 ILE 68 - HN ILE 48 12.11 +/- 0.85 0.036% * 0.1965% (0.61 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 48 13.21 +/- 0.68 0.020% * 0.3176% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ILE 48 11.65 +/- 0.44 0.040% * 0.0901% (0.28 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 48 11.28 +/- 0.69 0.051% * 0.0641% (0.20 0.02 0.02) = 0.000% QG2 THR 96 - HN ILE 48 14.16 +/- 0.45 0.013% * 0.2595% (0.80 0.02 0.02) = 0.000% QD1 ILE 68 - HZ2 TRP 51 9.93 +/- 0.82 0.125% * 0.0227% (0.07 0.02 0.02) = 0.000% QG2 THR 96 - HZ2 TRP 51 11.72 +/- 0.28 0.038% * 0.0300% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 48 12.99 +/- 0.76 0.023% * 0.0439% (0.14 0.02 0.02) = 0.000% QG1 VAL 40 - HZ2 TRP 51 12.11 +/- 0.76 0.034% * 0.0243% (0.07 0.02 0.02) = 0.000% QG2 ILE 68 - HN ILE 48 13.64 +/- 0.25 0.015% * 0.0500% (0.15 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 48 15.11 +/- 0.74 0.009% * 0.0500% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HZ2 TRP 51 14.68 +/- 0.40 0.010% * 0.0368% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 44 - HZ2 TRP 51 12.07 +/- 0.68 0.034% * 0.0104% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 66 - HZ2 TRP 51 12.13 +/- 0.54 0.032% * 0.0104% (0.03 0.02 0.02) = 0.000% QG2 ILE 68 - HZ2 TRP 51 12.07 +/- 0.37 0.033% * 0.0058% (0.02 0.02 0.02) = 0.000% QD1 ILE 19 - HZ2 TRP 51 13.79 +/- 0.55 0.015% * 0.0074% (0.02 0.02 0.02) = 0.000% QG2 VAL 94 - HZ2 TRP 51 14.43 +/- 0.57 0.011% * 0.0058% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 51 15.73 +/- 0.62 0.007% * 0.0051% (0.02 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.41, 7.30, 114.60 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 7.59, residual support = 189.9: * O HA ILE 48 - HN ILE 48 2.73 +/- 0.02 98.925% * 99.8503% (0.49 7.59 189.91) = 99.999% kept HA VAL 62 - HN ILE 48 6.18 +/- 0.33 0.769% * 0.1069% (0.20 0.02 13.05) = 0.001% HA ILE 48 - HZ2 TRP 51 7.31 +/- 0.36 0.285% * 0.0304% (0.06 0.02 0.02) = 0.000% HA VAL 62 - HZ2 TRP 51 11.29 +/- 0.43 0.020% * 0.0124% (0.02 0.02 0.02) = 0.000% Distance limit 5.36 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 = 0.486, support = 6.88, residual support = 34.5: * HB VAL 47 - HN ILE 48 3.34 +/- 0.32 93.436% * 95.8481% (0.49 6.88 34.53) = 99.976% kept HG2 GLU- 45 - HN ILE 48 5.97 +/- 0.35 3.438% * 0.5280% (0.92 0.02 21.56) = 0.020% HB3 LEU 43 - HN ILE 48 7.27 +/- 0.49 1.120% * 0.1590% (0.28 0.02 0.02) = 0.002% HB2 GLU- 56 - HZ2 TRP 51 8.58 +/- 1.58 0.935% * 0.0348% (0.06 0.02 0.02) = 0.000% HB VAL 47 - HZ2 TRP 51 7.95 +/- 0.54 0.770% * 0.0322% (0.06 0.02 5.68) = 0.000% HB3 GLU- 75 - HN ILE 48 11.83 +/- 0.34 0.053% * 0.4545% (0.79 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ILE 48 14.58 +/- 0.52 0.017% * 0.5670% (0.99 0.02 0.02) = 0.000% HB2 GLU- 56 - HN ILE 48 13.74 +/- 1.24 0.023% * 0.3009% (0.53 0.02 0.02) = 0.000% HB VAL 105 - HN ILE 48 16.48 +/- 3.11 0.013% * 0.4371% (0.76 0.02 0.02) = 0.000% HB2 ASP- 28 - HZ2 TRP 51 12.01 +/- 0.46 0.053% * 0.0656% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN ILE 48 17.27 +/- 0.56 0.006% * 0.3700% (0.65 0.02 0.02) = 0.000% HG2 GLU- 45 - HZ2 TRP 51 13.88 +/- 0.50 0.021% * 0.0611% (0.11 0.02 0.02) = 0.000% HB VAL 105 - HZ2 TRP 51 14.67 +/- 2.73 0.025% * 0.0506% (0.09 0.02 0.02) = 0.000% HB3 LEU 43 - HZ2 TRP 51 11.92 +/- 0.62 0.051% * 0.0184% (0.03 0.02 0.02) = 0.000% HB3 GLU- 75 - HZ2 TRP 51 15.75 +/- 0.47 0.010% * 0.0526% (0.09 0.02 0.02) = 0.000% HG2 PRO 104 - HN ILE 48 18.12 +/- 1.37 0.004% * 0.0774% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 48 28.04 +/- 4.66 0.001% * 0.5199% (0.91 0.02 0.02) = 0.000% HG2 PRO 104 - HZ2 TRP 51 14.18 +/- 1.44 0.021% * 0.0090% (0.02 0.02 0.02) = 0.000% HB VAL 87 - HN ILE 48 26.80 +/- 0.89 0.000% * 0.2784% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 78 - HZ2 TRP 51 20.13 +/- 0.81 0.002% * 0.0428% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HZ2 TRP 51 26.67 +/- 4.83 0.001% * 0.0602% (0.11 0.02 0.02) = 0.000% HB VAL 87 - HZ2 TRP 51 29.32 +/- 0.80 0.000% * 0.0322% (0.06 0.02 0.02) = 0.000% Distance limit 5.29 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 = 2.25, residual support = 21.6: * HA GLU- 45 - HN ILE 48 3.61 +/- 0.06 98.991% * 85.1217% (0.25 2.25 21.56) = 99.998% kept HB3 SER 27 - HZ2 TRP 51 8.79 +/- 1.54 0.871% * 0.0976% (0.03 0.02 0.02) = 0.001% HB3 SER 27 - HN ILE 48 14.14 +/- 1.48 0.034% * 0.8437% (0.28 0.02 0.02) = 0.000% HA GLU- 45 - HZ2 TRP 51 11.72 +/- 0.35 0.087% * 0.0876% (0.03 0.02 0.02) = 0.000% HB3 SER 77 - HN ILE 48 20.50 +/- 0.29 0.003% * 1.4770% (0.49 0.02 0.02) = 0.000% HB2 SER 85 - HN ILE 48 21.37 +/- 0.97 0.002% * 1.5965% (0.53 0.02 0.02) = 0.000% HD3 PRO 86 - HN ILE 48 21.61 +/- 0.72 0.002% * 0.7566% (0.25 0.02 0.02) = 0.000% HB3 SER 88 - HN ILE 48 25.90 +/- 1.87 0.001% * 1.7179% (0.57 0.02 0.02) = 0.000% HA2 GLY 92 - HN ILE 48 26.20 +/- 0.58 0.001% * 1.4770% (0.49 0.02 0.02) = 0.000% HA2 GLY 114 - HN ILE 48 32.09 +/- 5.06 0.000% * 1.4770% (0.49 0.02 0.02) = 0.000% HA LYS+ 117 - HN ILE 48 37.43 +/- 7.38 0.000% * 2.9743% (0.98 0.02 0.02) = 0.000% HB2 SER 85 - HZ2 TRP 51 23.47 +/- 0.92 0.001% * 0.1847% (0.06 0.02 0.02) = 0.000% HD3 PRO 116 - HN ILE 48 34.33 +/- 5.98 0.000% * 0.9366% (0.31 0.02 0.02) = 0.000% HB3 SER 77 - HZ2 TRP 51 24.13 +/- 0.59 0.001% * 0.1709% (0.06 0.02 0.02) = 0.000% HA2 GLY 92 - HZ2 TRP 51 25.71 +/- 0.62 0.001% * 0.1709% (0.06 0.02 0.02) = 0.000% HA LYS+ 117 - HZ2 TRP 51 35.97 +/- 8.27 0.000% * 0.3442% (0.11 0.02 0.02) = 0.000% HD3 PRO 86 - HZ2 TRP 51 24.54 +/- 0.62 0.001% * 0.0876% (0.03 0.02 0.02) = 0.000% HA2 GLY 114 - HZ2 TRP 51 30.56 +/- 5.16 0.001% * 0.1709% (0.06 0.02 0.02) = 0.000% HB3 SER 88 - HZ2 TRP 51 28.64 +/- 1.99 0.000% * 0.1988% (0.07 0.02 0.02) = 0.000% HD3 PRO 116 - HZ2 TRP 51 32.74 +/- 6.73 0.000% * 0.1084% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 956 (0.87, 7.30, 114.60 ppm): 16 chemical-shift based assignments, quality = 0.198, support = 6.89, residual support = 34.5: * QG1 VAL 47 - HN ILE 48 2.95 +/- 0.45 91.458% * 94.1840% (0.20 6.89 34.53) = 99.993% kept QG1 VAL 47 - HZ2 TRP 51 4.82 +/- 0.37 6.772% * 0.0316% (0.02 0.02 5.68) = 0.002% QD1 LEU 67 - HN ILE 48 7.46 +/- 0.53 0.615% * 0.2132% (0.15 0.02 0.02) = 0.002% QG1 VAL 80 - HN ILE 48 9.97 +/- 0.81 0.098% * 0.7823% (0.57 0.02 0.02) = 0.001% QG2 ILE 100 - HZ2 TRP 51 7.36 +/- 0.61 0.518% * 0.1336% (0.10 0.02 0.02) = 0.001% QG2 ILE 100 - HN ILE 48 11.42 +/- 0.47 0.041% * 1.1542% (0.83 0.02 0.02) = 0.001% QG2 VAL 40 - HN ILE 48 10.58 +/- 0.19 0.061% * 0.3445% (0.25 0.02 0.02) = 0.000% QD1 LEU 67 - HZ2 TRP 51 7.63 +/- 0.35 0.413% * 0.0247% (0.02 0.02 0.02) = 0.000% QG1 VAL 80 - HZ2 TRP 51 13.87 +/- 0.73 0.012% * 0.0905% (0.07 0.02 0.02) = 0.000% QD1 LEU 90 - HN ILE 48 23.38 +/- 1.59 0.001% * 1.1064% (0.80 0.02 0.02) = 0.000% QG2 VAL 40 - HZ2 TRP 51 13.86 +/- 0.31 0.011% * 0.0399% (0.03 0.02 0.02) = 0.000% QG2 VAL 87 - HN ILE 48 20.80 +/- 0.69 0.001% * 0.3445% (0.25 0.02 0.02) = 0.000% QD1 LEU 90 - HZ2 TRP 51 23.82 +/- 1.70 0.000% * 0.1280% (0.09 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 48 44.22 +/-10.60 0.000% * 1.2392% (0.90 0.02 0.02) = 0.000% QG2 VAL 87 - HZ2 TRP 51 22.65 +/- 0.66 0.001% * 0.0399% (0.03 0.02 0.02) = 0.000% QG2 VAL 125 - HZ2 TRP 51 43.58 +/-11.24 0.000% * 0.1434% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 957 (8.11, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 958 (4.36, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 959 (2.42, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 960 (2.89, 7.63, 113.99 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 1.89, residual support = 21.0: * O HB3 ASN 57 - HD21 ASN 57 2.81 +/- 0.45 99.961% * 97.9282% (0.75 1.89 21.05) = 100.000% kept HB2 HIS+ 98 - HD21 ASN 57 17.57 +/- 3.95 0.012% * 0.6538% (0.48 0.02 0.02) = 0.000% HE3 LYS+ 60 - HD21 ASN 57 11.73 +/- 2.10 0.027% * 0.1917% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD21 ASN 57 31.58 +/- 2.22 0.000% * 0.9496% (0.69 0.02 0.02) = 0.000% HB2 CYS 121 - HD21 ASN 57 39.18 +/- 8.25 0.000% * 0.2766% (0.20 0.02 0.02) = 0.000% Distance limit 4.83 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 1.00 21.05) = 100.000% kept Distance limit 3.23 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 3.77 +/- 0.22 99.720% * 97.3403% (0.91 1.89 21.05) = 99.999% kept HE3 LYS+ 60 - HD22 ASN 57 11.30 +/- 2.29 0.238% * 0.3551% (0.31 0.02 0.02) = 0.001% HB2 HIS+ 98 - HD22 ASN 57 18.22 +/- 4.09 0.041% * 0.8335% (0.74 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD22 ASN 57 31.74 +/- 2.36 0.000% * 1.0045% (0.89 0.02 0.02) = 0.000% HB2 CYS 121 - HD22 ASN 57 38.93 +/- 8.00 0.000% * 0.4667% (0.41 0.02 0.02) = 0.000% Distance limit 5.14 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 99.961% * 97.6265% (1.00 1.00 21.05) = 99.999% kept HN ASP- 25 - HD22 ASN 57 11.71 +/- 3.46 0.039% * 1.4210% (0.73 0.02 0.02) = 0.001% HD21 ASN 89 - HD22 ASN 57 34.03 +/- 3.48 0.000% * 0.9525% (0.49 0.02 0.02) = 0.000% Distance limit 3.34 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 = 1.31, residual support = 5.61: * HA ASN 15 - HD21 ASN 15 3.71 +/- 0.64 99.988% * 99.5753% (0.98 1.31 5.61) = 100.000% kept HA LEU 23 - HD21 ASN 15 18.58 +/- 1.90 0.012% * 0.4247% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.61: * O HD22 ASN 15 - HD21 ASN 15 1.73 +/- 0.00 99.999% * 96.7460% (0.94 1.00 5.61) = 100.000% kept QD PHE 21 - HD21 ASN 15 13.33 +/- 1.78 0.001% * 1.7981% (0.88 0.02 0.02) = 0.000% HD21 ASN 119 - HD21 ASN 15 53.31 +/-11.05 0.000% * 1.4559% (0.71 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.33, support = 0.0198, residual support = 0.0198: HB3 PHE 21 - HD21 ASN 15 15.45 +/- 1.90 99.441% * 35.9956% (0.33 0.02 0.02) = 99.010% kept HB3 ASP- 115 - HD21 ASN 15 46.48 +/- 8.73 0.559% * 64.0044% (0.59 0.02 0.02) = 0.990% Reference assignment not found: HB3 ASN 15 - HD21 ASN 15 Distance limit 5.50 A violated in 20 structures by 9.95 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 = 5.61: * O T HD21 ASN 15 - HD22 ASN 15 1.73 +/- 0.00 100.000% * 95.6982% (0.88 1.00 5.61) = 100.000% kept HN ASP- 25 - HD22 ASN 15 19.46 +/- 2.25 0.000% * 0.6027% (0.28 0.02 0.02) = 0.000% HN LYS+ 78 - HD22 ASN 15 27.25 +/- 2.73 0.000% * 1.9483% (0.90 0.02 0.02) = 0.000% HN VAL 65 - HD22 ASN 15 27.14 +/- 2.10 0.000% * 0.8754% (0.40 0.02 0.02) = 0.000% T HD22 ASN 119 - HD22 ASN 15 53.91 +/-11.72 0.000% * 0.8754% (0.40 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 982 (2.79, 6.89, 112.68 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 ASN 89 - HD22 ASN 15 12.73 +/- 2.93 68.975% * 9.0895% (0.22 0.02 0.02) = 49.313% HE3 LYS+ 32 - HD22 ASN 15 15.72 +/- 2.06 28.881% * 20.6376% (0.51 0.02 0.02) = 46.882% HA2 GLY 58 - HD22 ASN 15 24.67 +/- 2.10 1.845% * 22.1095% (0.54 0.02 0.02) = 3.209% HB2 ASN 119 - HD22 ASN 15 52.51 +/-11.68 0.168% * 34.4824% (0.85 0.02 0.02) = 0.454% HE3 LYS+ 111 - HD22 ASN 15 42.56 +/- 5.48 0.131% * 13.6810% (0.34 0.02 0.02) = 0.141% Reference assignment not found: HB3 ASN 15 - HD22 ASN 15 Peak unassigned. Peak 983 (4.77, 6.89, 112.68 ppm): 1 chemical-shift based assignment, quality = 0.805, support = 1.31, residual support = 5.61: * HA ASN 15 - HD22 ASN 15 3.76 +/- 0.91 100.000% *100.0000% (0.81 1.31 5.61) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 986 (8.23, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 987 (4.02, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 988 (2.78, 7.64, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.294, support = 0.0191, residual support = 0.0191: HE3 LYS+ 32 - HD21 ASN 89 17.76 +/- 2.25 95.888% * 16.9957% (0.31 0.02 0.02) = 95.289% kept HA2 GLY 58 - HD21 ASN 89 31.08 +/- 3.03 3.573% * 18.7831% (0.34 0.02 0.02) = 3.925% HB2 ASN 119 - HD21 ASN 89 58.65 +/-10.51 0.184% * 54.5777% (0.99 0.02 0.02) = 0.586% HE3 LYS+ 111 - HD21 ASN 89 48.43 +/- 5.20 0.355% * 9.6436% (0.18 0.02 0.02) = 0.200% Distance limit 4.58 A violated in 20 structures by 13.18 A, eliminated. Peak unassigned. Peak 989 (6.87, 7.64, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.132, support = 0.0118, residual support = 0.0118: HD22 ASN 15 - HD21 ASN 89 11.95 +/- 3.55 80.073% * 9.7784% (0.22 0.02 0.02) = 59.111% kept QD PHE 21 - HD21 ASN 89 16.76 +/- 2.33 13.967% * 26.6395% (0.61 0.02 0.02) = 28.089% HZ PHE 21 - HD21 ASN 89 19.58 +/- 2.41 5.931% * 28.4128% (0.65 0.02 0.02) = 12.723% HD21 ASN 119 - HD21 ASN 89 59.58 +/-10.73 0.029% * 35.1693% (0.80 0.02 0.02) = 0.078% Distance limit 3.34 A violated in 20 structures by 8.61 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 = 1.0, residual support = 4.16: O HB2 ASN 119 - HD22 ASN 119 3.77 +/- 0.23 99.990% * 95.9612% (0.92 1.00 4.16) = 100.000% kept HE3 LYS+ 111 - HD22 ASN 119 21.20 +/- 3.92 0.010% * 0.8547% (0.41 0.02 0.02) = 0.000% HA2 GLY 58 - HD22 ASN 119 37.99 +/- 7.79 0.000% * 1.3450% (0.65 0.02 0.02) = 0.000% HE3 LYS+ 32 - HD22 ASN 119 46.91 +/- 9.16 0.000% * 1.2610% (0.61 0.02 0.02) = 0.000% HB3 ASN 89 - HD22 ASN 119 59.99 +/-10.78 0.000% * 0.5781% (0.28 0.02 0.02) = 0.000% Reference assignment not found: HB3 ASN 119 - HD22 ASN 119 Distance limit 5.29 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 = 1.93, residual support = 4.16: * O HD21 ASN 119 - HD22 ASN 119 1.73 +/- 0.00 100.000% * 98.1467% (1.00 1.93 4.16) = 100.000% kept QD PHE 21 - HD22 ASN 119 41.72 +/- 8.60 0.000% * 0.9822% (0.96 0.02 0.02) = 0.000% HD22 ASN 15 - HD22 ASN 119 53.91 +/-11.72 0.000% * 0.6173% (0.61 0.02 0.02) = 0.000% HZ PHE 21 - HD22 ASN 119 47.84 +/- 9.61 0.000% * 0.2538% (0.25 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.249, support = 0.02, residual support = 0.02: * HA LYS+ 120 - HD22 ASN 119 6.93 +/- 0.96 99.985% * 6.5779% (0.25 0.02 0.02) = 99.975% kept HA GLN 16 - HD22 ASN 119 50.60 +/-10.75 0.003% * 13.8791% (0.53 0.02 0.02) = 0.006% HA VAL 99 - HD22 ASN 119 45.52 +/-10.01 0.004% * 9.9007% (0.37 0.02 0.02) = 0.006% HA THR 61 - HD22 ASN 119 40.70 +/- 8.43 0.005% * 6.5779% (0.25 0.02 0.02) = 0.005% HA TYR 83 - HD22 ASN 119 56.18 +/-11.49 0.001% * 20.1604% (0.76 0.02 0.02) = 0.003% HA ASN 89 - HD22 ASN 119 58.93 +/-10.64 0.001% * 24.9545% (0.94 0.02 0.02) = 0.002% HA PRO 35 - HD22 ASN 119 55.11 +/-10.27 0.001% * 13.8791% (0.53 0.02 0.02) = 0.002% HA THR 39 - HD22 ASN 119 52.07 +/-10.59 0.001% * 4.0703% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 19 structures by 1.49 A, eliminated. Peak unassigned. Peak 996 (7.59, 8.15, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.96, support = 4.23, residual support = 16.7: * T HN LYS+ 78 - HN SER 77 1.91 +/- 0.12 100.000% * 98.9858% (0.96 4.23 16.72) = 100.000% kept HN VAL 65 - HN SER 77 15.31 +/- 0.61 0.000% * 0.1653% (0.34 0.02 0.02) = 0.000% HD21 ASN 15 - HN SER 77 28.27 +/- 2.64 0.000% * 0.4845% (1.00 0.02 0.02) = 0.000% HN ASP- 25 - HN SER 77 23.72 +/- 0.49 0.000% * 0.1992% (0.41 0.02 0.02) = 0.000% HD22 ASN 119 - HN SER 77 53.68 +/-12.22 0.000% * 0.1653% (0.34 0.02 0.02) = 0.000% Distance limit 4.68 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 = 2.76, residual support = 4.55: * O HA SER 77 - HN SER 77 2.68 +/- 0.05 99.779% * 96.5602% (0.94 2.76 4.55) = 99.999% kept HB THR 79 - HN SER 77 7.51 +/- 0.33 0.215% * 0.4785% (0.64 0.02 0.02) = 0.001% HA ILE 100 - HN SER 77 17.45 +/- 0.42 0.001% * 0.3601% (0.48 0.02 0.02) = 0.000% HB THR 46 - HN SER 77 15.14 +/- 0.40 0.003% * 0.1141% (0.15 0.02 0.02) = 0.000% HA GLN 102 - HN SER 77 19.51 +/- 0.74 0.001% * 0.3601% (0.48 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 77 21.91 +/- 0.38 0.000% * 0.6416% (0.86 0.02 0.02) = 0.000% HA LYS+ 55 - HN SER 77 26.11 +/- 1.22 0.000% * 0.2776% (0.37 0.02 0.02) = 0.000% HA CYS 123 - HN SER 77 58.52 +/-15.83 0.000% * 0.6997% (0.94 0.02 0.02) = 0.000% HA MET 126 - HN SER 77 65.65 +/-17.97 0.000% * 0.5081% (0.68 0.02 0.02) = 0.000% Distance limit 5.02 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 = 1.62, residual support = 1.62: * HB3 ASN 76 - HN SER 77 3.22 +/- 0.36 99.997% * 97.0365% (0.80 1.62 1.62) = 100.000% kept HE3 LYS+ 32 - HN SER 77 20.46 +/- 0.91 0.002% * 0.2617% (0.17 0.02 0.02) = 0.000% HB3 ASN 89 - HN SER 77 26.15 +/- 1.11 0.000% * 0.6699% (0.45 0.02 0.02) = 0.000% HA2 GLY 58 - HN SER 77 23.79 +/- 0.83 0.001% * 0.2306% (0.15 0.02 0.02) = 0.000% HB3 ASN 119 - HN SER 77 53.29 +/-12.33 0.000% * 1.3401% (0.89 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN SER 77 39.64 +/- 5.69 0.000% * 0.4612% (0.31 0.02 0.02) = 0.000% Distance limit 5.15 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 = 1.79, residual support = 4.55: * O HB3 SER 77 - HN SER 77 3.68 +/- 0.29 99.955% * 93.0857% (0.99 1.79 4.55) = 100.000% kept HA GLU- 45 - HN SER 77 15.56 +/- 0.38 0.020% * 0.9608% (0.92 0.02 0.02) = 0.000% HD3 PRO 35 - HN SER 77 17.63 +/- 0.48 0.009% * 0.5892% (0.56 0.02 0.02) = 0.000% HB2 SER 85 - HN SER 77 19.42 +/- 0.46 0.005% * 1.0316% (0.99 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 77 18.17 +/- 0.65 0.008% * 0.4279% (0.41 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 77 23.95 +/- 1.04 0.001% * 0.9845% (0.94 0.02 0.02) = 0.000% HB3 SER 88 - HN SER 77 25.70 +/- 1.04 0.001% * 1.0202% (0.98 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 77 43.57 +/- 7.61 0.000% * 1.0385% (0.99 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 77 45.74 +/- 9.42 0.000% * 0.5066% (0.48 0.02 0.02) = 0.000% HA LYS+ 117 - HN SER 77 48.65 +/-11.54 0.000% * 0.3550% (0.34 0.02 0.02) = 0.000% Distance limit 5.31 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 = 0.501, support = 0.0109, residual support = 0.0109: HA ALA 70 - HN SER 77 13.45 +/- 0.45 52.581% * 22.0635% (0.92 0.02 0.02) = 54.542% kept HA LYS+ 63 - HN SER 77 14.78 +/- 0.80 30.614% * 22.6094% (0.94 0.02 0.02) = 32.541% HA THR 46 - HN SER 77 17.40 +/- 0.25 11.383% * 14.4967% (0.60 0.02 0.02) = 7.758% HA THR 24 - HN SER 77 22.31 +/- 0.59 2.526% * 23.0662% (0.96 0.02 0.02) = 2.740% HB3 SER 49 - HN SER 77 21.94 +/- 0.68 2.896% * 17.7642% (0.74 0.02 0.02) = 2.419% Distance limit 5.50 A violated in 20 structures by 7.95 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 = 16.7: * HB2 LYS+ 78 - HN SER 77 3.79 +/- 0.17 99.980% * 97.9506% (0.94 3.26 16.72) = 100.000% kept HB3 GLU- 50 - HN SER 77 19.33 +/- 0.69 0.006% * 0.6217% (0.98 0.02 0.02) = 0.000% HG3 GLU- 50 - HN SER 77 20.21 +/- 0.75 0.005% * 0.2844% (0.45 0.02 0.02) = 0.000% HB2 GLU- 64 - HN SER 77 18.99 +/- 0.67 0.007% * 0.1958% (0.31 0.02 0.02) = 0.000% HB3 ASP- 28 - HN SER 77 22.20 +/- 0.48 0.003% * 0.4847% (0.76 0.02 0.02) = 0.000% HG2 PRO 112 - HN SER 77 39.15 +/- 6.57 0.000% * 0.4628% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.483, support = 2.61, residual support = 16.7: * HB3 LYS+ 78 - HN SER 77 4.90 +/- 0.19 71.342% * 91.5637% (0.48 2.61 16.72) = 99.691% kept HB3 GLU- 75 - HN SER 77 5.81 +/- 0.19 26.314% * 0.6717% (0.46 0.02 0.02) = 0.270% HB2 ASP- 82 - HN SER 77 8.99 +/- 0.55 2.163% * 1.1003% (0.76 0.02 0.02) = 0.036% HB VAL 47 - HN SER 77 15.14 +/- 0.53 0.085% * 0.9314% (0.64 0.02 0.02) = 0.001% HG2 GLN 102 - HN SER 77 17.44 +/- 1.24 0.040% * 1.1528% (0.80 0.02 0.02) = 0.001% HB VAL 99 - HN SER 77 16.82 +/- 0.33 0.045% * 0.7575% (0.52 0.02 0.02) = 0.001% HG2 PRO 104 - HN SER 77 24.64 +/- 2.07 0.006% * 1.4270% (0.99 0.02 0.02) = 0.000% HB3 PRO 104 - HN SER 77 25.16 +/- 1.52 0.004% * 0.8151% (0.56 0.02 0.02) = 0.000% HG2 PRO 112 - HN SER 77 39.15 +/- 6.57 0.001% * 1.3858% (0.96 0.02 0.02) = 0.000% HG2 MET 126 - HN SER 77 66.77 +/-18.94 0.000% * 0.1948% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1004 (6.64, 7.37, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 2.0, residual support = 32.6: O T HE21 GLN 102 - HE22 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.43 2.00 32.59) = 100.000% kept Distance limit 3.32 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): Eliminated by volume filter. No tentative assignment possible. 21 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ASN 119 - HN GLY 114 15.62 +/- 1.28 23.206% * 8.1709% (1.00 0.02 0.02) = 42.158% HA LYS+ 108 - HN GLY 114 16.37 +/- 2.47 16.279% * 4.9669% (0.61 0.02 0.02) = 17.977% HA GLU- 109 - HN GLY 114 13.99 +/- 1.77 40.072% * 1.6206% (0.20 0.02 0.02) = 14.439% HA GLU- 107 - HN GLY 114 19.24 +/- 3.26 7.232% * 8.1709% (1.00 0.02 0.02) = 13.139% HA GLU- 56 - HN GLY 114 26.40 +/- 5.98 2.793% * 5.2975% (0.65 0.02 0.02) = 3.290% HA PRO 59 - HN GLY 114 26.55 +/- 4.03 1.533% * 7.1034% (0.87 0.02 0.02) = 2.421% HA GLU- 54 - HN GLY 114 30.18 +/- 6.69 1.460% * 4.9669% (0.61 0.02 0.02) = 1.613% HA VAL 122 - HN GLY 114 22.23 +/- 2.27 3.279% * 1.8232% (0.22 0.02 0.02) = 1.329% HA GLU- 64 - HN GLY 114 28.86 +/- 4.45 0.748% * 6.5573% (0.80 0.02 0.02) = 1.090% HA SER 49 - HN GLY 114 28.70 +/- 5.33 1.180% * 2.7934% (0.34 0.02 0.02) = 0.733% HB3 SER 49 - HN GLY 114 30.43 +/- 5.51 0.864% * 2.4423% (0.30 0.02 0.02) = 0.469% HA PRO 52 - HN GLY 114 31.71 +/- 6.03 0.617% * 3.3666% (0.41 0.02 0.02) = 0.462% HA ASN 76 - HN GLY 114 41.16 +/- 7.61 0.113% * 8.1891% (1.00 0.02 0.02) = 0.207% HA ALA 11 - HN GLY 114 41.91 +/- 6.70 0.102% * 8.1166% (0.99 0.02 0.02) = 0.184% HA GLU- 75 - HN GLY 114 39.58 +/- 6.45 0.098% * 6.8401% (0.83 0.02 0.02) = 0.149% HA ALA 42 - HN GLY 114 35.77 +/- 4.97 0.184% * 3.3666% (0.41 0.02 0.02) = 0.138% HA GLU- 10 - HN GLY 114 40.53 +/- 6.58 0.102% * 4.9669% (0.61 0.02 0.02) = 0.112% HA ARG+ 84 - HN GLY 114 44.20 +/- 6.12 0.046% * 3.3666% (0.41 0.02 0.02) = 0.034% HA VAL 94 - HN GLY 114 45.28 +/- 6.65 0.041% * 3.0734% (0.37 0.02 0.02) = 0.028% HA SER 85 - HN GLY 114 47.94 +/- 6.43 0.028% * 3.3666% (0.41 0.02 0.02) = 0.021% HA LEU 90 - HN GLY 114 50.34 +/- 6.50 0.022% * 1.4342% (0.17 0.02 0.02) = 0.007% Peak unassigned. Peak 1011 (4.78, 8.32, 110.11 ppm): 2 chemical-shift based assignments, quality = 0.192, support = 0.0125, residual support = 0.0125: HA LEU 23 - HN GLY 114 32.37 +/- 5.60 84.324% * 23.5852% (0.31 0.02 0.02) = 62.410% kept HA ASN 15 - HN GLY 114 43.32 +/- 6.49 15.676% * 76.4148% (1.00 0.02 0.02) = 37.590% Distance limit 5.50 A violated in 20 structures by 26.87 A, eliminated. Peak unassigned. Peak 1012 (3.89, 8.32, 110.11 ppm): 9 chemical-shift based assignments, quality = 0.154, support = 0.998, residual support = 0.96: O HA2 GLY 114 - HN GLY 114 2.66 +/- 0.29 98.394% * 66.6526% (0.15 1.00 0.96) = 99.831% kept HD2 PRO 116 - HN GLY 114 6.19 +/- 0.90 1.606% * 6.9181% (0.80 0.02 0.02) = 0.169% HB2 SER 77 - HN GLY 114 44.90 +/- 7.99 0.000% * 4.5455% (0.53 0.02 0.02) = 0.000% HA GLU- 45 - HN GLY 114 31.54 +/- 4.58 0.000% * 2.9470% (0.34 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 114 34.18 +/- 6.41 0.000% * 2.6666% (0.31 0.02 0.02) = 0.000% HD3 PRO 35 - HN GLY 114 42.28 +/- 5.57 0.000% * 6.2737% (0.73 0.02 0.02) = 0.000% HB3 SER 77 - HN GLY 114 45.53 +/- 7.92 0.000% * 1.3331% (0.15 0.02 0.02) = 0.000% HD2 PRO 86 - HN GLY 114 49.86 +/- 6.52 0.000% * 7.4943% (0.87 0.02 0.02) = 0.000% HB2 SER 85 - HN GLY 114 48.04 +/- 6.43 0.000% * 1.1692% (0.14 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. 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 41.28 +/- 6.03 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 35.78 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 = 0.499, support = 0.0101, residual support = 0.0101: HA GLU- 12 - HN GLY 92 13.23 +/- 2.84 35.150% * 17.4912% (0.99 0.02 0.02) = 50.278% kept HA ASP- 82 - HN GLY 92 14.31 +/- 0.55 25.403% * 13.3970% (0.76 0.02 0.02) = 27.830% HA GLU- 10 - HN GLY 92 13.34 +/- 3.19 35.917% * 6.5793% (0.37 0.02 0.02) = 19.324% HA ALA 42 - HN GLY 92 24.08 +/- 0.67 1.064% * 9.9248% (0.56 0.02 0.02) = 0.864% HB3 SER 49 - HN GLY 92 25.86 +/- 0.76 0.691% * 10.3963% (0.59 0.02 0.02) = 0.587% HA SER 49 - HN GLY 92 26.78 +/- 0.67 0.568% * 11.3403% (0.64 0.02 0.02) = 0.527% HA GLU- 54 - HN GLY 92 25.33 +/- 1.21 0.841% * 6.5793% (0.37 0.02 0.02) = 0.452% HA PRO 59 - HN GLY 92 30.03 +/- 0.73 0.293% * 3.0701% (0.17 0.02 0.02) = 0.074% HA GLU- 109 - HN GLY 92 44.32 +/- 3.29 0.036% * 14.6424% (0.83 0.02 0.02) = 0.044% HA LYS+ 108 - HN GLY 92 43.65 +/- 2.89 0.037% * 6.5793% (0.37 0.02 0.02) = 0.020% Reference assignment not found: HA ALA 91 - HN GLY 92 Distance limit 4.78 A violated in 20 structures by 8.45 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 = 8.85: * O HA2 GLY 92 - HN GLY 92 2.90 +/- 0.02 99.892% * 94.0407% (0.48 2.21 8.85) = 99.998% kept HD3 PRO 86 - HN GLY 92 9.21 +/- 0.68 0.108% * 1.3340% (0.76 0.02 0.02) = 0.002% HB3 SER 41 - HN GLY 92 25.53 +/- 0.72 0.000% * 1.7417% (0.99 0.02 0.02) = 0.000% HD3 PRO 112 - HN GLY 92 47.12 +/- 5.24 0.000% * 1.6846% (0.96 0.02 0.02) = 0.000% HD3 PRO 116 - HN GLY 92 52.54 +/- 9.27 0.000% * 1.1990% (0.68 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.96, 8.47, 109.53 ppm): 3 chemical-shift based assignments, quality = 0.339, support = 2.21, residual support = 8.85: * O HA1 GLY 92 - HN GLY 92 2.30 +/- 0.02 100.000% * 97.7676% (0.34 2.21 8.85) = 100.000% kept HA LEU 74 - HN GLY 92 21.51 +/- 0.40 0.000% * 0.9719% (0.37 0.02 0.02) = 0.000% HA1 GLY 114 - HN GLY 92 51.00 +/- 7.23 0.000% * 1.2605% (0.48 0.02 0.02) = 0.000% Distance limit 5.00 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 = 15.7: * T HN ALA 93 - HN GLY 92 2.61 +/- 0.06 99.918% * 98.2592% (0.99 2.61 15.69) = 100.000% kept HN VAL 87 - HN GLY 92 8.74 +/- 0.63 0.081% * 0.5177% (0.68 0.02 0.02) = 0.000% HN THR 46 - HN GLY 92 23.19 +/- 0.64 0.000% * 0.4876% (0.64 0.02 0.02) = 0.000% HN LYS+ 55 - HN GLY 92 25.44 +/- 1.17 0.000% * 0.6035% (0.80 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLY 92 31.33 +/- 0.64 0.000% * 0.1320% (0.17 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1021 (1.36, 8.47, 109.53 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB ALA 11 - HN GLY 92 11.45 +/- 3.04 44.090% * 17.6404% (0.86 0.02 0.02) = 43.255% HB3 LEU 17 - HN GLY 92 12.67 +/- 0.79 22.813% * 20.1564% (0.99 0.02 0.02) = 25.574% HB3 LYS+ 20 - HN GLY 92 12.55 +/- 0.49 24.640% * 18.2383% (0.89 0.02 0.02) = 24.993% HG3 LYS+ 81 - HN GLY 92 17.85 +/- 1.14 3.102% * 20.2913% (0.99 0.02 0.02) = 3.501% HG2 LYS+ 78 - HN GLY 92 18.87 +/- 1.05 2.380% * 11.5135% (0.56 0.02 0.02) = 1.524% QG2 THR 39 - HN GLY 92 18.50 +/- 0.55 2.341% * 7.6325% (0.37 0.02 0.02) = 0.994% HG13 ILE 68 - HN GLY 92 23.09 +/- 0.47 0.634% * 4.5276% (0.22 0.02 0.02) = 0.160% Reference assignment not found: QB ALA 91 - HN GLY 92 Peak unassigned. Peak 1022 (8.29, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.919, support = 1.42, residual support = 1.42: * HN ALA 91 - HN GLY 92 1.92 +/- 0.28 99.889% * 96.9621% (0.92 1.42 1.42) = 99.999% kept HN ASN 89 - HN GLY 92 7.35 +/- 0.79 0.110% * 0.8371% (0.56 0.02 0.02) = 0.001% HN ASP- 28 - HN GLY 92 17.72 +/- 0.66 0.000% * 1.3649% (0.92 0.02 0.02) = 0.000% HN VAL 99 - HN GLY 92 20.37 +/- 0.37 0.000% * 0.6079% (0.41 0.02 0.02) = 0.000% HN ASN 76 - HN GLY 92 23.70 +/- 0.48 0.000% * 0.2281% (0.15 0.02 0.02) = 0.000% Distance limit 5.40 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 = 0.981, support = 0.0199, residual support = 0.0199: HA ASN 15 - HN GLY 92 11.32 +/- 1.44 97.847% * 79.8991% (0.99 0.02 0.02) = 99.450% kept HA LEU 23 - HN GLY 92 22.09 +/- 0.54 2.153% * 20.1009% (0.25 0.02 0.02) = 0.550% Distance limit 5.50 A violated in 20 structures by 5.82 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 = 0.797, support = 2.74, residual support = 14.9: * O HA2 GLY 26 - HN GLY 26 2.63 +/- 0.20 98.546% * 98.0903% (0.80 2.74 14.93) = 99.996% kept HA SER 27 - HN GLY 26 5.35 +/- 0.41 1.413% * 0.2489% (0.28 0.02 7.01) = 0.004% HA TRP 51 - HN GLY 26 9.75 +/- 0.97 0.039% * 0.4014% (0.45 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLY 26 16.69 +/- 1.26 0.002% * 0.3681% (0.41 0.02 0.02) = 0.000% HB THR 61 - HN GLY 26 20.29 +/- 1.12 0.000% * 0.6150% (0.68 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 26 27.63 +/- 0.46 0.000% * 0.2763% (0.31 0.02 0.02) = 0.000% Distance limit 4.74 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 2.49 +/- 0.32 99.990% * 99.0226% (0.76 2.74 14.93) = 100.000% kept HA LYS+ 44 - HN GLY 26 14.73 +/- 0.78 0.004% * 0.8493% (0.89 0.02 0.02) = 0.000% HA1 GLY 30 - HN GLY 26 14.10 +/- 0.99 0.006% * 0.1282% (0.13 0.02 0.02) = 0.000% Distance limit 4.52 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 = 0.919, support = 4.53, residual support = 12.2: * T HN ASP- 25 - HN GLY 26 2.37 +/- 0.20 99.969% * 99.2121% (0.92 4.53 12.18) = 100.000% kept HD21 ASN 57 - HN GLY 26 12.62 +/- 3.20 0.030% * 0.2497% (0.52 0.02 0.02) = 0.000% HD21 ASN 15 - HN GLY 26 17.60 +/- 1.86 0.001% * 0.3071% (0.64 0.02 0.02) = 0.000% T HN LYS+ 78 - HN GLY 26 23.29 +/- 0.59 0.000% * 0.2311% (0.48 0.02 0.02) = 0.000% Distance limit 4.69 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 = 2.61, residual support = 7.01: * HN SER 27 - HN GLY 26 3.86 +/- 0.26 99.988% * 94.9053% (0.28 2.61 7.01) = 100.000% kept HN LEU 43 - HN GLY 26 18.40 +/- 0.51 0.010% * 2.4713% (0.94 0.02 0.02) = 0.000% HN MET 126 - HN GLY 26 56.24 +/-15.62 0.001% * 1.8970% (0.72 0.02 0.02) = 0.000% HN LYS+ 111 - HN GLY 26 28.20 +/- 4.79 0.002% * 0.7264% (0.28 0.02 0.02) = 0.000% Distance limit 4.91 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 = 3.13, residual support = 12.2: * O HA ASP- 25 - HN GLY 26 3.21 +/- 0.09 99.997% * 97.4956% (0.45 3.13 12.18) = 100.000% kept HA LYS+ 72 - HN GLY 26 18.68 +/- 0.78 0.003% * 1.3425% (0.96 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLY 26 24.19 +/- 0.66 0.001% * 1.1619% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1033 (1.57, 8.12, 108.56 ppm): 10 chemical-shift based assignments, quality = 0.563, support = 2.21, residual support = 4.42: * QG2 THR 24 - HN GLY 26 4.69 +/- 0.45 97.162% * 89.3050% (0.56 2.21 4.43) = 99.962% kept HG12 ILE 29 - HN GLY 26 10.17 +/- 1.16 1.312% * 1.2362% (0.86 0.02 0.02) = 0.019% HG13 ILE 29 - HN GLY 26 10.16 +/- 1.05 1.101% * 0.9790% (0.68 0.02 0.02) = 0.012% HG LEU 17 - HN GLY 26 13.35 +/- 0.54 0.198% * 1.3969% (0.98 0.02 0.02) = 0.003% HB ILE 19 - HN GLY 26 14.45 +/- 0.38 0.123% * 1.3754% (0.96 0.02 0.02) = 0.002% QB ALA 42 - HN GLY 26 17.68 +/- 0.48 0.037% * 1.2362% (0.86 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN GLY 26 18.29 +/- 1.70 0.031% * 1.4220% (0.99 0.02 0.02) = 0.001% HB3 LYS+ 32 - HN GLY 26 18.58 +/- 0.72 0.027% * 0.4861% (0.34 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLY 26 25.83 +/- 1.39 0.004% * 1.1412% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN GLY 26 27.17 +/- 0.58 0.003% * 1.4220% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1034 (4.08, 8.12, 108.56 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 2.21, residual support = 4.43: * HA THR 24 - HN GLY 26 3.77 +/- 0.29 99.946% * 95.7522% (0.56 2.21 4.43) = 100.000% kept HB2 SER 49 - HN GLY 26 17.53 +/- 1.08 0.014% * 1.0496% (0.68 0.02 0.02) = 0.000% HB3 SER 49 - HN GLY 26 17.36 +/- 1.02 0.014% * 0.8651% (0.56 0.02 0.02) = 0.000% HA ALA 70 - HN GLY 26 16.55 +/- 0.99 0.014% * 0.3402% (0.22 0.02 0.02) = 0.000% HA LYS+ 63 - HN GLY 26 19.13 +/- 0.73 0.007% * 0.3810% (0.25 0.02 0.02) = 0.000% HB THR 38 - HN GLY 26 22.17 +/- 0.62 0.003% * 0.6851% (0.45 0.02 0.02) = 0.000% HA VAL 125 - HN GLY 26 54.53 +/-15.45 0.001% * 0.9268% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1035 (7.43, 7.43, 108.50 ppm): 1 diagonal assignment: * HN THR 61 - HN THR 61 (0.96) kept Peak 1036 (8.82, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.834, support = 4.15, residual support = 21.3: * T HN LYS+ 60 - HN THR 61 2.55 +/- 0.41 99.988% * 98.8691% (0.83 4.15 21.26) = 100.000% kept HN ASN 57 - HN THR 61 12.00 +/- 0.64 0.012% * 0.5711% (1.00 0.02 0.02) = 0.000% HN LYS+ 32 - HN THR 61 21.98 +/- 0.39 0.000% * 0.5598% (0.98 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1037 (1.84, 7.43, 108.50 ppm): 12 chemical-shift based assignments, quality = 0.724, support = 4.63, residual support = 21.2: * HB3 LYS+ 60 - HN THR 61 2.89 +/- 0.63 80.530% * 96.7515% (0.73 4.63 21.26) = 99.869% kept HB2 PRO 59 - HN THR 61 4.14 +/- 0.43 18.925% * 0.5311% (0.92 0.02 0.02) = 0.129% HD2 PRO 59 - HN THR 61 7.33 +/- 0.33 0.448% * 0.2159% (0.37 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN THR 61 9.79 +/- 0.56 0.067% * 0.5639% (0.98 0.02 0.02) = 0.000% HB2 PRO 104 - HN THR 61 12.28 +/- 0.97 0.019% * 0.3722% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN THR 61 17.81 +/- 4.21 0.005% * 0.2579% (0.45 0.02 0.02) = 0.000% HB2 GLU- 109 - HN THR 61 18.54 +/- 3.49 0.003% * 0.1281% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN THR 61 20.90 +/- 0.55 0.001% * 0.3952% (0.69 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 61 23.89 +/- 4.71 0.002% * 0.0903% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN THR 61 22.99 +/- 1.05 0.000% * 0.1776% (0.31 0.02 0.02) = 0.000% HB VAL 94 - HN THR 61 26.09 +/- 0.63 0.000% * 0.2365% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN THR 61 34.43 +/- 7.19 0.000% * 0.2800% (0.49 0.02 0.02) = 0.000% Distance limit 5.00 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 = 4.49, residual support = 25.1: * QG2 THR 61 - HN THR 61 2.69 +/- 0.48 99.993% * 98.7827% (0.61 4.49 25.11) = 100.000% kept QG2 THR 79 - HN THR 61 16.35 +/- 0.52 0.003% * 0.7196% (0.99 0.02 0.02) = 0.000% QG2 THR 95 - HN THR 61 17.19 +/- 0.55 0.002% * 0.2241% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN THR 61 23.54 +/- 4.04 0.001% * 0.1616% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 61 19.84 +/- 0.53 0.001% * 0.1120% (0.15 0.02 0.02) = 0.000% Distance limit 5.23 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 = 0.944, support = 4.39, residual support = 13.0: HB3 GLU- 64 - HN THR 61 2.70 +/- 0.55 82.312% * 95.2242% (0.94 4.40 13.06) = 99.914% kept * HG3 GLU- 64 - HN THR 61 3.99 +/- 1.04 17.660% * 0.3826% (0.83 0.02 13.06) = 0.086% HB3 GLU- 107 - HN THR 61 15.04 +/- 3.51 0.016% * 0.4540% (0.99 0.02 0.02) = 0.000% HB3 GLU- 75 - HN THR 61 13.31 +/- 0.53 0.008% * 0.1912% (0.42 0.02 0.02) = 0.000% HB3 GLU- 54 - HN THR 61 18.17 +/- 1.10 0.001% * 0.3973% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN THR 61 20.65 +/- 4.53 0.001% * 0.2410% (0.53 0.02 0.02) = 0.000% HG3 PRO 112 - HN THR 61 23.42 +/- 4.80 0.000% * 0.3667% (0.80 0.02 0.02) = 0.000% HB2 GLU- 18 - HN THR 61 23.59 +/- 0.82 0.000% * 0.3826% (0.83 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 61 23.89 +/- 4.71 0.000% * 0.2736% (0.60 0.02 0.02) = 0.000% HB3 PRO 31 - HN THR 61 24.89 +/- 0.48 0.000% * 0.4489% (0.98 0.02 0.02) = 0.000% HB3 GLU- 10 - HN THR 61 24.48 +/- 1.60 0.000% * 0.4333% (0.94 0.02 0.02) = 0.000% HG2 PRO 116 - HN THR 61 32.47 +/- 6.42 0.000% * 0.4489% (0.98 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN THR 61 29.45 +/- 1.78 0.000% * 0.3326% (0.73 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 61 37.26 +/- 7.41 0.000% * 0.3326% (0.73 0.02 0.02) = 0.000% HG3 PRO 86 - HN THR 61 29.43 +/- 0.76 0.000% * 0.0906% (0.20 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1040 (4.33, 7.43, 108.50 ppm): 2 chemical-shift based assignments, quality = 0.46, support = 0.0189, residual support = 0.0189: HA ILE 29 - HN THR 61 17.28 +/- 0.53 96.066% * 41.4730% (0.49 0.02 0.02) = 94.536% kept HA ALA 93 - HN THR 61 29.46 +/- 0.53 3.934% * 58.5270% (0.69 0.02 0.02) = 5.464% Distance limit 5.50 A violated in 20 structures by 11.78 A, eliminated. Peak unassigned. Peak 1041 (4.68, 7.43, 108.50 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 3.64, residual support = 25.1: * O HA THR 61 - HN THR 61 2.94 +/- 0.01 99.978% * 92.7534% (0.25 3.64 25.11) = 100.000% kept HA VAL 99 - HN THR 61 12.33 +/- 0.54 0.019% * 0.7680% (0.37 0.02 0.02) = 0.000% HA THR 39 - HN THR 61 17.65 +/- 0.36 0.002% * 0.3157% (0.15 0.02 0.02) = 0.000% HA TYR 83 - HN THR 61 23.78 +/- 0.54 0.000% * 1.5638% (0.76 0.02 0.02) = 0.000% HA PRO 35 - HN THR 61 23.54 +/- 0.33 0.000% * 1.0766% (0.53 0.02 0.02) = 0.000% HA GLN 16 - HN THR 61 24.15 +/- 0.89 0.000% * 1.0766% (0.53 0.02 0.02) = 0.000% HA ASN 89 - HN THR 61 31.02 +/- 2.14 0.000% * 1.9357% (0.94 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 61 40.43 +/- 9.21 0.000% * 0.5102% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.866, support = 2.03, residual support = 13.1: * HG2 GLU- 64 - HN THR 61 4.37 +/- 0.91 95.596% * 95.6970% (0.87 2.03 13.06) = 99.960% kept HB2 LYS+ 44 - HN THR 61 8.00 +/- 0.66 4.130% * 0.8721% (0.80 0.02 0.02) = 0.039% HG3 GLU- 75 - HN THR 61 13.21 +/- 0.95 0.211% * 0.2716% (0.25 0.02 0.02) = 0.001% HG2 PRO 112 - HN THR 61 23.89 +/- 4.71 0.021% * 1.0163% (0.93 0.02 0.02) = 0.000% HB VAL 80 - HN THR 61 18.68 +/- 0.63 0.024% * 0.2155% (0.20 0.02 0.02) = 0.000% HB3 PRO 112 - HN THR 61 24.29 +/- 4.79 0.011% * 0.4350% (0.40 0.02 0.02) = 0.000% HB3 PRO 116 - HN THR 61 32.70 +/- 6.71 0.004% * 1.0054% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN THR 61 34.97 +/- 7.48 0.002% * 0.2716% (0.25 0.02 0.02) = 0.000% HB3 PRO 86 - HN THR 61 30.15 +/- 1.24 0.001% * 0.2155% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1043 (1.45, 7.43, 108.50 ppm): 13 chemical-shift based assignments, quality = 0.999, support = 3.7, residual support = 21.3: * HG3 LYS+ 60 - HN THR 61 1.84 +/- 0.12 99.788% * 97.0315% (1.00 3.70 21.26) = 99.999% kept HG13 ILE 48 - HN THR 61 5.75 +/- 0.34 0.126% * 0.4963% (0.94 0.02 10.47) = 0.001% HG2 PRO 59 - HN THR 61 6.43 +/- 0.48 0.069% * 0.5247% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN THR 61 8.71 +/- 0.96 0.014% * 0.1038% (0.20 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 61 13.35 +/- 0.58 0.001% * 0.3604% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN THR 61 13.89 +/- 1.94 0.001% * 0.1459% (0.28 0.02 0.02) = 0.000% HG3 PRO 52 - HN THR 61 15.96 +/- 0.45 0.000% * 0.4010% (0.76 0.02 0.02) = 0.000% QG2 THR 38 - HN THR 61 13.62 +/- 0.26 0.001% * 0.0919% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 61 18.95 +/- 0.72 0.000% * 0.1459% (0.28 0.02 0.02) = 0.000% QB ALA 70 - HN THR 61 19.67 +/- 0.43 0.000% * 0.0919% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN THR 61 26.26 +/- 3.72 0.000% * 0.1790% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN THR 61 26.31 +/- 4.27 0.000% * 0.1308% (0.25 0.02 0.02) = 0.000% HG LEU 90 - HN THR 61 33.88 +/- 1.81 0.000% * 0.2970% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.248, support = 2.67, residual support = 10.4: * QD1 ILE 48 - HN THR 61 3.89 +/- 0.16 68.547% * 99.2586% (0.25 2.68 10.47) = 99.658% kept HG12 ILE 48 - HN THR 61 4.52 +/- 0.50 31.453% * 0.7414% (0.25 0.02 10.47) = 0.342% Distance limit 5.50 A violated in 0 structures by 0.00 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 = 4.86, residual support = 28.3: * O HA LYS+ 78 - HN THR 79 2.24 +/- 0.06 99.998% * 97.5783% (0.31 4.86 28.33) = 100.000% kept HA LEU 17 - HN THR 79 18.25 +/- 0.35 0.000% * 1.3009% (1.00 0.02 0.02) = 0.000% HB THR 46 - HN THR 79 14.18 +/- 0.42 0.002% * 0.1761% (0.14 0.02 0.02) = 0.000% HA ALA 103 - HN THR 79 25.28 +/- 1.38 0.000% * 0.9447% (0.73 0.02 0.02) = 0.000% Distance limit 4.82 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 = 0.896, support = 4.86, residual support = 28.3: * HB3 LYS+ 78 - HN THR 79 3.38 +/- 0.27 99.689% * 97.5960% (0.90 4.86 28.33) = 99.999% kept HB3 GLU- 75 - HN THR 79 9.22 +/- 0.36 0.274% * 0.3252% (0.73 0.02 0.02) = 0.001% HG2 GLU- 45 - HN THR 79 14.69 +/- 0.54 0.017% * 0.3076% (0.69 0.02 0.02) = 0.000% HB VAL 47 - HN THR 79 15.42 +/- 0.48 0.012% * 0.3422% (0.76 0.02 0.02) = 0.000% HB2 ASP- 28 - HN THR 79 19.74 +/- 0.51 0.003% * 0.4236% (0.94 0.02 0.02) = 0.000% HB VAL 87 - HN THR 79 17.95 +/- 0.71 0.005% * 0.1117% (0.25 0.02 0.02) = 0.000% HB VAL 105 - HN THR 79 28.96 +/- 1.53 0.000% * 0.2180% (0.49 0.02 0.02) = 0.000% HG2 PRO 104 - HN THR 79 28.48 +/- 1.84 0.000% * 0.1382% (0.31 0.02 0.02) = 0.000% HB2 GLU- 56 - HN THR 79 28.88 +/- 1.12 0.000% * 0.1245% (0.28 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 79 41.72 +/- 6.11 0.000% * 0.4130% (0.92 0.02 0.02) = 0.000% Distance limit 5.00 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 = 5.3, residual support = 28.3: * HB2 LYS+ 78 - HN THR 79 4.40 +/- 0.16 99.955% * 94.5373% (0.25 5.30 28.33) = 99.999% kept HG3 GLU- 50 - HN THR 79 18.97 +/- 0.63 0.016% * 1.4282% (1.00 0.02 0.02) = 0.000% HB3 GLU- 50 - HN THR 79 18.16 +/- 0.48 0.021% * 0.7531% (0.53 0.02 0.02) = 0.000% HB2 GLU- 64 - HN THR 79 22.16 +/- 0.66 0.006% * 1.4030% (0.98 0.02 0.02) = 0.000% HG3 GLU- 56 - HN THR 79 29.08 +/- 1.14 0.001% * 0.7531% (0.53 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 79 41.72 +/- 6.11 0.000% * 1.1254% (0.79 0.02 0.02) = 0.000% Distance limit 5.33 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 = 0.99, support = 4.86, residual support = 28.3: * HG3 LYS+ 78 - HN THR 79 3.55 +/- 0.38 99.607% * 97.3131% (0.99 4.86 28.33) = 99.999% kept HG LEU 43 - HN THR 79 9.50 +/- 0.62 0.332% * 0.3375% (0.83 0.02 0.02) = 0.001% HB ILE 68 - HN THR 79 14.35 +/- 0.72 0.027% * 0.3375% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN THR 79 16.78 +/- 0.86 0.011% * 0.2450% (0.61 0.02 0.02) = 0.000% HG LEU 23 - HN THR 79 20.20 +/- 0.58 0.003% * 0.2934% (0.73 0.02 0.02) = 0.000% HG12 ILE 101 - HN THR 79 20.65 +/- 0.39 0.003% * 0.3235% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 79 17.06 +/- 0.40 0.010% * 0.0708% (0.17 0.02 0.02) = 0.000% HG2 ARG+ 22 - HN THR 79 18.66 +/- 1.13 0.006% * 0.0708% (0.17 0.02 0.02) = 0.000% HB3 PRO 52 - HN THR 79 24.17 +/- 0.46 0.001% * 0.3088% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN THR 79 40.37 +/- 4.14 0.000% * 0.3623% (0.90 0.02 0.02) = 0.000% HB VAL 122 - HN THR 79 59.45 +/-14.12 0.000% * 0.3375% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1055 (7.53, 9.03, 108.30 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 2.96, residual support = 19.6: * T HN ASP- 82 - HN THR 79 3.51 +/- 0.17 100.000% *100.0000% (0.96 2.96 19.65) = 100.000% kept Distance limit 5.50 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 = 4.4, residual support = 29.7: * QG2 THR 79 - HN THR 79 3.81 +/- 0.04 98.458% * 99.5900% (0.99 4.40 29.69) = 99.997% kept QG2 THR 95 - HN THR 79 7.72 +/- 0.45 1.535% * 0.2050% (0.45 0.02 0.02) = 0.003% QG2 THR 61 - HN THR 79 18.70 +/- 0.51 0.007% * 0.2050% (0.45 0.02 0.02) = 0.000% Distance limit 5.40 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 = 0.72, support = 4.64, residual support = 28.1: * HG2 LYS+ 78 - HN THR 79 4.59 +/- 0.51 39.968% * 97.2797% (0.73 4.68 28.33) = 99.257% kept HG3 LYS+ 81 - HN THR 79 4.60 +/- 0.89 45.788% * 0.5418% (0.94 0.02 9.13) = 0.633% QG2 THR 39 - HN THR 79 5.50 +/- 0.28 14.158% * 0.3013% (0.53 0.02 22.84) = 0.109% HB3 LYS+ 20 - HN THR 79 15.25 +/- 0.63 0.032% * 0.5614% (0.98 0.02 0.02) = 0.000% HG13 ILE 68 - HN THR 79 14.62 +/- 0.74 0.040% * 0.1954% (0.34 0.02 0.02) = 0.000% HB3 LEU 17 - HN THR 79 18.72 +/- 0.37 0.009% * 0.5677% (0.99 0.02 0.02) = 0.000% QB ALA 11 - HN THR 79 20.95 +/- 1.76 0.006% * 0.5527% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1058 (8.32, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1059 (3.92, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1060 (8.23, 8.24, 106.55 ppm): 1 diagonal assignment: * HN GLY 58 - HN GLY 58 (0.95) kept Peak 1061 (2.21, 8.24, 106.55 ppm): 14 chemical-shift based assignments, quality = 0.887, support = 3.64, residual support = 20.3: * O HA1 GLY 58 - HN GLY 58 2.56 +/- 0.25 99.889% * 95.6756% (0.89 3.64 20.27) = 100.000% kept HB2 GLU- 50 - HN GLY 58 10.68 +/- 1.28 0.025% * 0.4699% (0.79 0.02 0.02) = 0.000% HB2 PRO 52 - HN GLY 58 10.97 +/- 0.73 0.017% * 0.2856% (0.48 0.02 0.02) = 0.000% HB VAL 99 - HN GLY 58 9.88 +/- 1.02 0.032% * 0.1307% (0.22 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLY 58 17.29 +/- 4.23 0.009% * 0.2856% (0.48 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLY 58 13.46 +/- 1.12 0.006% * 0.3559% (0.60 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLY 58 12.85 +/- 2.31 0.014% * 0.1161% (0.20 0.02 0.02) = 0.000% HG3 MET 97 - HN GLY 58 17.10 +/- 1.47 0.001% * 0.5263% (0.89 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLY 58 23.39 +/- 5.31 0.001% * 0.5858% (0.99 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLY 58 14.29 +/- 1.16 0.004% * 0.0905% (0.15 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLY 58 23.63 +/- 0.94 0.000% * 0.4261% (0.72 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLY 58 18.54 +/- 0.81 0.001% * 0.0822% (0.14 0.02 0.02) = 0.000% HG3 MET 126 - HN GLY 58 53.90 +/-11.54 0.000% * 0.5663% (0.95 0.02 0.02) = 0.000% HG2 MET 126 - HN GLY 58 54.00 +/-11.49 0.000% * 0.4031% (0.68 0.02 0.02) = 0.000% Distance limit 4.50 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 = 3.5, residual support = 20.3: * O HA2 GLY 58 - HN GLY 58 2.70 +/- 0.28 99.995% * 98.1612% (0.94 3.50 20.27) = 100.000% kept HE3 LYS+ 32 - HN GLY 58 15.32 +/- 1.62 0.005% * 0.5478% (0.91 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLY 58 23.21 +/- 4.63 0.001% * 0.4536% (0.76 0.02 0.02) = 0.000% HB3 ASN 89 - HN GLY 58 30.41 +/- 3.23 0.000% * 0.3600% (0.60 0.02 0.02) = 0.000% HB2 ASN 119 - HN GLY 58 36.86 +/- 7.15 0.000% * 0.3600% (0.60 0.02 0.02) = 0.000% HB3 ASN 119 - HN GLY 58 38.00 +/- 7.34 0.000% * 0.1174% (0.20 0.02 0.02) = 0.000% Distance limit 4.81 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 = 0.481, support = 2.86, residual support = 15.1: * O HA ASN 57 - HN GLY 58 2.79 +/- 0.58 98.714% * 89.5198% (0.48 2.86 15.07) = 99.983% kept HA TRP 51 - HN GLY 58 7.30 +/- 0.87 0.659% * 1.1877% (0.91 0.02 11.15) = 0.009% HA LYS+ 60 - HN GLY 58 6.93 +/- 1.08 0.471% * 1.2171% (0.94 0.02 0.02) = 0.006% HA2 GLY 26 - HN GLY 58 12.74 +/- 2.50 0.053% * 0.7804% (0.60 0.02 0.02) = 0.000% HA PRO 104 - HN GLY 58 11.91 +/- 2.56 0.062% * 0.4389% (0.34 0.02 0.02) = 0.000% HA SER 27 - HN GLY 58 13.82 +/- 1.13 0.021% * 1.2837% (0.99 0.02 0.02) = 0.000% HB THR 61 - HN GLY 58 12.30 +/- 1.09 0.017% * 0.9343% (0.72 0.02 0.02) = 0.000% HA THR 95 - HN GLY 58 22.55 +/- 0.94 0.001% * 0.5768% (0.44 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 58 26.05 +/- 1.21 0.000% * 1.2752% (0.98 0.02 0.02) = 0.000% HA PRO 112 - HN GLY 58 23.43 +/- 5.19 0.001% * 0.2546% (0.20 0.02 0.02) = 0.000% HA SER 88 - HN GLY 58 30.19 +/- 2.14 0.000% * 1.1160% (0.86 0.02 0.02) = 0.000% HA ALA 91 - HN GLY 58 32.37 +/- 1.18 0.000% * 1.2171% (0.94 0.02 0.02) = 0.000% HA PRO 116 - HN GLY 58 30.86 +/- 6.33 0.000% * 0.1985% (0.15 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.913, support = 2.86, residual support = 15.1: * T HN ASN 57 - HN GLY 58 3.10 +/- 0.62 98.161% * 98.7346% (0.91 2.86 15.07) = 99.991% kept HN LYS+ 60 - HN GLY 58 7.04 +/- 0.73 1.834% * 0.4538% (0.60 0.02 0.02) = 0.009% HN LYS+ 32 - HN GLY 58 19.22 +/- 0.97 0.003% * 0.6250% (0.83 0.02 0.02) = 0.000% HN SER 69 - HN GLY 58 19.77 +/- 0.95 0.002% * 0.1866% (0.25 0.02 0.02) = 0.000% Distance limit 4.92 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 = 0.22, support = 2.44, residual support = 19.7: HD3 PRO 59 - HN GLY 58 3.68 +/- 0.74 98.653% * 89.9157% (0.22 2.44 19.70) = 99.964% kept HB ILE 48 - HN GLY 58 9.22 +/- 1.15 0.654% * 2.6543% (0.79 0.02 0.02) = 0.020% HB3 LEU 23 - HN GLY 58 9.33 +/- 1.05 0.678% * 2.1444% (0.64 0.02 0.02) = 0.016% HB2 GLN 16 - HN GLY 58 20.65 +/- 1.35 0.005% * 2.1444% (0.64 0.02 0.02) = 0.000% HB2 LEU 17 - HN GLY 58 18.69 +/- 0.94 0.009% * 1.1307% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLY 58 34.39 +/- 7.42 0.001% * 2.0105% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.23, residual support = 11.2: * HE1 TRP 51 - HN GLY 58 4.21 +/- 0.80 99.961% * 98.5570% (0.76 2.23 11.15) = 100.000% kept HN HIS+ 98 - HN GLY 58 16.78 +/- 1.01 0.031% * 0.2885% (0.25 0.02 0.02) = 0.000% HN ALA 70 - HN GLY 58 21.34 +/- 1.08 0.008% * 1.1545% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1067 (2.90, 8.24, 106.55 ppm): 5 chemical-shift based assignments, quality = 0.858, support = 3.66, residual support = 15.1: * HB3 ASN 57 - HN GLY 58 3.61 +/- 0.89 99.094% * 98.8833% (0.86 3.66 15.07) = 99.999% kept HE3 LYS+ 60 - HN GLY 58 10.07 +/- 1.49 0.883% * 0.1092% (0.17 0.02 0.02) = 0.001% HB2 HIS+ 98 - HN GLY 58 15.60 +/- 1.33 0.022% * 0.3529% (0.56 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN GLY 58 28.36 +/- 0.94 0.001% * 0.4992% (0.79 0.02 0.02) = 0.000% HB2 CYS 121 - HN GLY 58 40.01 +/- 7.96 0.000% * 0.1554% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1068 (-0.95, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1069 (6.70, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1070 (3.15, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1071 (3.45, 8.37, 103.40 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 3.15, residual support = 16.2: * O HA1 GLY 71 - HN GLY 71 2.26 +/- 0.02 99.994% * 94.2894% (0.41 3.15 16.22) = 100.000% kept HA VAL 80 - HN GLY 71 13.07 +/- 0.66 0.003% * 1.2626% (0.86 0.02 0.02) = 0.000% HA VAL 40 - HN GLY 71 13.49 +/- 0.26 0.002% * 1.3054% (0.89 0.02 0.02) = 0.000% HA VAL 62 - HN GLY 71 17.71 +/- 0.45 0.000% * 1.3769% (0.94 0.02 0.02) = 0.000% HA ILE 48 - HN GLY 71 19.59 +/- 0.47 0.000% * 0.9416% (0.64 0.02 0.02) = 0.000% HD3 PRO 31 - HN GLY 71 23.21 +/- 0.36 0.000% * 0.8241% (0.56 0.02 0.02) = 0.000% Distance limit 4.57 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 = 2.85, residual support = 16.3: * O HA ALA 70 - HN GLY 71 2.84 +/- 0.13 99.989% * 97.4785% (0.99 2.85 16.30) = 100.000% kept HA THR 24 - HN GLY 71 13.86 +/- 0.42 0.008% * 0.5247% (0.76 0.02 0.02) = 0.000% HA LYS+ 63 - HN GLY 71 18.42 +/- 0.50 0.001% * 0.6804% (0.99 0.02 0.02) = 0.000% HA THR 46 - HN GLY 71 20.50 +/- 0.33 0.001% * 0.5955% (0.86 0.02 0.02) = 0.000% HB3 SER 49 - HN GLY 71 23.68 +/- 0.56 0.000% * 0.5497% (0.80 0.02 0.02) = 0.000% HA ARG+ 53 - HN GLY 71 23.98 +/- 0.55 0.000% * 0.1712% (0.25 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1074 (0.66, 8.37, 103.40 ppm): 7 chemical-shift based assignments, quality = 0.248, support = 1.5, residual support = 6.0: * QG2 ILE 68 - HN GLY 71 3.17 +/- 0.23 99.864% * 87.3999% (0.25 1.50 6.00) = 99.998% kept QG2 VAL 94 - HN GLY 71 10.77 +/- 0.41 0.074% * 1.1653% (0.25 0.02 0.02) = 0.001% QG1 VAL 62 - HN GLY 71 15.69 +/- 0.88 0.008% * 3.5716% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLY 71 12.63 +/- 0.89 0.030% * 0.9249% (0.20 0.02 0.02) = 0.000% QG2 ILE 101 - HN GLY 71 14.68 +/- 0.46 0.011% * 1.3656% (0.29 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLY 71 14.91 +/- 0.76 0.011% * 1.2994% (0.28 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLY 71 18.52 +/- 0.46 0.003% * 4.2733% (0.91 0.02 0.02) = 0.000% Distance limit 4.85 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 = 0.644, support = 3.88, residual support = 16.3: * QB ALA 70 - HN GLY 71 3.74 +/- 0.06 99.557% * 96.3207% (0.64 3.88 16.30) = 99.997% kept HB3 LEU 67 - HN GLY 71 9.45 +/- 0.41 0.394% * 0.7658% (0.99 0.02 0.02) = 0.003% HB3 LYS+ 44 - HN GLY 71 15.54 +/- 1.01 0.022% * 0.5272% (0.68 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLY 71 17.45 +/- 0.64 0.010% * 0.7523% (0.98 0.02 0.02) = 0.000% HG2 PRO 59 - HN GLY 71 17.75 +/- 0.61 0.009% * 0.4965% (0.64 0.02 0.02) = 0.000% HG13 ILE 48 - HN GLY 71 18.74 +/- 0.64 0.006% * 0.6411% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN GLY 71 22.27 +/- 0.63 0.002% * 0.4965% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.22, residual support = 14.4: * HN LYS+ 72 - HN GLY 71 2.70 +/- 0.10 99.998% * 99.8776% (0.96 4.22 14.44) = 100.000% kept HN LEU 43 - HN GLY 71 16.00 +/- 0.23 0.002% * 0.1224% (0.25 0.02 0.02) = 0.000% Distance limit 5.41 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 = 2.85, residual support = 16.3: * HN ALA 70 - HN GLY 71 2.61 +/- 0.15 99.999% * 99.3022% (0.94 2.85 16.30) = 100.000% kept HE1 TRP 51 - HN GLY 71 18.96 +/- 0.35 0.001% * 0.6978% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.90, 8.37, 103.40 ppm): 1 chemical-shift based assignment, quality = 0.446, support = 0.02, residual support = 0.02: HA ILE 19 - HN GLY 71 12.81 +/- 0.55 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Reference assignment not found: HA SER 69 - HN GLY 71 Distance limit 5.50 A violated in 20 structures by 7.31 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 = 21.2: * O HA LEU 23 - HN THR 24 2.65 +/- 0.13 99.999% * 99.2249% (0.40 6.10 21.21) = 100.000% kept HA ASN 15 - HN THR 24 19.14 +/- 0.76 0.001% * 0.7751% (0.96 0.02 0.02) = 0.000% Distance limit 4.82 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 = 32.0: * QG2 THR 24 - HN THR 24 2.08 +/- 0.18 99.977% * 98.3616% (0.82 4.62 31.95) = 100.000% kept HG13 ILE 29 - HN THR 24 10.03 +/- 0.67 0.009% * 0.3701% (0.71 0.02 0.02) = 0.000% HG12 ILE 29 - HN THR 24 10.03 +/- 0.69 0.011% * 0.2681% (0.52 0.02 0.02) = 0.000% QB ALA 42 - HN THR 24 16.28 +/- 0.27 0.000% * 0.2681% (0.52 0.02 0.02) = 0.000% HG LEU 17 - HN THR 24 14.15 +/- 0.31 0.001% * 0.0892% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 24 15.16 +/- 1.50 0.001% * 0.1135% (0.22 0.02 0.02) = 0.000% HB ILE 19 - HN THR 24 14.48 +/- 0.41 0.001% * 0.0786% (0.15 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 24 27.61 +/- 1.22 0.000% * 0.3091% (0.59 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN THR 24 26.31 +/- 0.70 0.000% * 0.1417% (0.27 0.02 0.02) = 0.000% Distance limit 4.94 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 = 4.97, residual support = 21.2: * HB3 LEU 23 - HN THR 24 3.28 +/- 0.30 98.732% * 96.3057% (0.15 4.97 21.21) = 99.992% kept HG2 PRO 52 - HN THR 24 7.10 +/- 0.48 1.242% * 0.5596% (0.22 0.02 0.02) = 0.007% HB2 GLN 16 - HN THR 24 16.12 +/- 0.90 0.009% * 2.5080% (0.98 0.02 0.02) = 0.000% HB ILE 48 - HN THR 24 14.04 +/- 0.52 0.018% * 0.6268% (0.24 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1094 (4.09, 9.36, 115.05 ppm): 8 chemical-shift based assignments, quality = 0.879, support = 3.92, residual support = 32.0: * O HA THR 24 - HN THR 24 2.83 +/- 0.03 99.983% * 98.4562% (0.88 3.92 31.95) = 100.000% kept HB3 SER 49 - HN THR 24 15.93 +/- 0.32 0.003% * 0.3624% (0.63 0.02 0.02) = 0.000% HA LYS+ 63 - HN THR 24 15.79 +/- 0.63 0.003% * 0.3171% (0.55 0.02 0.02) = 0.000% HA ALA 70 - HN THR 24 16.42 +/- 0.44 0.003% * 0.2947% (0.52 0.02 0.02) = 0.000% HB2 SER 49 - HN THR 24 15.82 +/- 0.25 0.003% * 0.1911% (0.33 0.02 0.02) = 0.000% HA THR 46 - HN THR 24 15.65 +/- 0.21 0.004% * 0.1247% (0.22 0.02 0.02) = 0.000% HB THR 38 - HN THR 24 21.16 +/- 0.37 0.001% * 0.0981% (0.17 0.02 0.02) = 0.000% HA VAL 125 - HN THR 24 53.26 +/-14.85 0.000% * 0.1557% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.927, support = 5.49, residual support = 21.2: * HB2 LEU 23 - HN THR 24 2.24 +/- 0.33 99.977% * 97.4961% (0.93 5.49 21.21) = 100.000% kept HB3 GLN 102 - HN THR 24 12.33 +/- 0.70 0.007% * 0.3365% (0.88 0.02 0.02) = 0.000% HB ILE 29 - HN THR 24 11.68 +/- 0.26 0.007% * 0.3004% (0.78 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN THR 24 12.28 +/- 0.66 0.005% * 0.2427% (0.63 0.02 0.02) = 0.000% HB2 GLU- 10 - HN THR 24 16.32 +/- 2.48 0.001% * 0.1682% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 24 18.79 +/- 0.92 0.000% * 0.3719% (0.97 0.02 0.02) = 0.000% HB3 GLN 16 - HN THR 24 15.58 +/- 0.84 0.001% * 0.1043% (0.27 0.02 0.02) = 0.000% HB2 GLU- 75 - HN THR 24 17.89 +/- 0.46 0.001% * 0.0743% (0.19 0.02 0.02) = 0.000% HG2 GLU- 18 - HN THR 24 20.23 +/- 0.31 0.000% * 0.1043% (0.27 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 24 48.64 +/-14.10 0.000% * 0.1826% (0.48 0.02 0.02) = 0.000% HB2 PRO 112 - HN THR 24 29.10 +/- 5.56 0.000% * 0.3354% (0.88 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 24 28.34 +/- 5.28 0.000% * 0.1150% (0.30 0.02 0.02) = 0.000% HB2 PRO 116 - HN THR 24 36.16 +/- 8.36 0.000% * 0.1682% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.42, 9.36, 115.05 ppm): 11 chemical-shift based assignments, quality = 0.819, support = 3.32, residual support = 32.0: * O HB THR 24 - HN THR 24 3.26 +/- 0.41 99.673% * 96.5152% (0.82 3.32 31.95) = 99.999% kept HA LYS+ 66 - HN THR 24 11.82 +/- 0.61 0.051% * 0.6583% (0.93 0.02 0.02) = 0.000% HA ASN 57 - HN THR 24 10.23 +/- 1.58 0.243% * 0.1219% (0.17 0.02 0.02) = 0.000% HA PRO 104 - HN THR 24 13.82 +/- 1.92 0.023% * 0.1935% (0.27 0.02 0.02) = 0.000% HA HIS+ 14 - HN THR 24 20.68 +/- 2.18 0.003% * 0.5318% (0.75 0.02 0.02) = 0.000% HA THR 95 - HN THR 24 17.19 +/- 0.28 0.005% * 0.1377% (0.19 0.02 0.02) = 0.000% HA LYS+ 111 - HN THR 24 26.52 +/- 4.12 0.001% * 0.6036% (0.85 0.02 0.02) = 0.000% HA PRO 112 - HN THR 24 28.24 +/- 5.14 0.001% * 0.3120% (0.44 0.02 0.02) = 0.000% HA PRO 86 - HN THR 24 26.48 +/- 0.64 0.000% * 0.4221% (0.59 0.02 0.02) = 0.000% HA PRO 116 - HN THR 24 35.38 +/- 7.88 0.000% * 0.3661% (0.52 0.02 0.02) = 0.000% HA MET 118 - HN THR 24 39.11 +/- 9.27 0.000% * 0.1377% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.633, support = 2.28, residual support = 15.4: * O HA PRO 52 - HN ARG+ 53 2.63 +/- 0.05 31.635% * 71.9200% (0.99 3.55 24.02) = 64.051% kept O HA VAL 122 - HN CYS 123 2.31 +/- 0.10 67.866% * 18.8139% (0.92 1.00 1.34) = 35.946% HB3 CYS 121 - HN CYS 123 6.09 +/- 0.59 0.234% * 0.2800% (0.68 0.02 0.02) = 0.002% HA CYS 121 - HN CYS 123 6.22 +/- 0.23 0.178% * 0.2145% (0.52 0.02 0.02) = 0.001% HA GLU- 56 - HN ARG+ 53 8.26 +/- 1.30 0.053% * 0.3736% (0.91 0.02 0.02) = 0.001% HA ASN 119 - HN CYS 123 9.75 +/- 0.92 0.016% * 0.1827% (0.45 0.02 0.02) = 0.000% HA ALA 11 - HN ARG+ 53 12.22 +/- 3.27 0.014% * 0.1381% (0.34 0.02 0.02) = 0.000% HB3 SER 49 - HN ARG+ 53 12.24 +/- 0.61 0.003% * 0.0729% (0.18 0.02 0.02) = 0.000% HA VAL 94 - HN ARG+ 53 19.00 +/- 1.02 0.000% * 0.4038% (0.99 0.02 0.02) = 0.000% HA ARG+ 84 - HN ARG+ 53 19.64 +/- 1.08 0.000% * 0.4047% (0.99 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 53 14.76 +/- 0.67 0.001% * 0.0709% (0.17 0.02 0.02) = 0.000% HA GLU- 64 - HN ARG+ 53 19.87 +/- 0.48 0.000% * 0.3241% (0.79 0.02 0.02) = 0.000% HA SER 85 - HN ARG+ 53 22.89 +/- 1.23 0.000% * 0.4047% (0.99 0.02 0.02) = 0.000% HA LEU 90 - HN ARG+ 53 22.68 +/- 1.45 0.000% * 0.3511% (0.86 0.02 0.02) = 0.000% HA GLU- 75 - HN ARG+ 53 24.31 +/- 0.44 0.000% * 0.3093% (0.76 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 53 24.98 +/- 3.05 0.000% * 0.2291% (0.56 0.02 0.02) = 0.000% HA GLU- 107 - HN ARG+ 53 26.05 +/- 3.95 0.000% * 0.1814% (0.44 0.02 0.02) = 0.000% HA ASP- 36 - HN ARG+ 53 24.01 +/- 0.55 0.000% * 0.1249% (0.30 0.02 0.02) = 0.000% HA GLU- 64 - HN CYS 123 45.82 +/-12.38 0.000% * 0.3264% (0.80 0.02 0.02) = 0.000% HA ASN 76 - HN ARG+ 53 27.89 +/- 0.52 0.000% * 0.1664% (0.41 0.02 0.02) = 0.000% HA GLU- 56 - HN CYS 123 43.19 +/-10.19 0.000% * 0.3763% (0.92 0.02 0.02) = 0.000% HA THR 106 - HN CYS 123 40.68 +/- 9.04 0.000% * 0.2308% (0.56 0.02 0.02) = 0.000% HA VAL 122 - HN ARG+ 53 45.93 +/-11.50 0.000% * 0.3736% (0.91 0.02 0.02) = 0.000% HA PRO 52 - HN CYS 123 47.40 +/-11.56 0.000% * 0.4076% (1.00 0.02 0.02) = 0.000% HA GLU- 107 - HN CYS 123 39.18 +/- 7.46 0.000% * 0.1827% (0.45 0.02 0.02) = 0.000% HA ASN 119 - HN ARG+ 53 41.15 +/- 9.58 0.000% * 0.1814% (0.44 0.02 0.02) = 0.000% HB3 CYS 121 - HN ARG+ 53 44.34 +/-10.00 0.000% * 0.2780% (0.68 0.02 0.02) = 0.000% HA GLU- 75 - HN CYS 123 55.09 +/-15.04 0.000% * 0.3115% (0.76 0.02 0.02) = 0.000% HA ASN 76 - HN CYS 123 56.57 +/-16.15 0.000% * 0.1676% (0.41 0.02 0.02) = 0.000% HA CYS 121 - HN ARG+ 53 44.21 +/-10.31 0.000% * 0.2129% (0.52 0.02 0.02) = 0.000% HA VAL 94 - HN CYS 123 59.99 +/-15.11 0.000% * 0.4067% (0.99 0.02 0.02) = 0.000% HA ARG+ 84 - HN CYS 123 58.95 +/-14.53 0.000% * 0.4076% (1.00 0.02 0.02) = 0.000% HA PRO 59 - HN CYS 123 43.92 +/-10.69 0.000% * 0.0714% (0.17 0.02 0.02) = 0.000% HA ALA 11 - HN CYS 123 55.85 +/-13.96 0.000% * 0.1390% (0.34 0.02 0.02) = 0.000% HA SER 85 - HN CYS 123 62.33 +/-14.88 0.000% * 0.4076% (1.00 0.02 0.02) = 0.000% HA LEU 90 - HN CYS 123 64.21 +/-14.69 0.000% * 0.3536% (0.86 0.02 0.02) = 0.000% HB3 SER 49 - HN CYS 123 46.36 +/-10.03 0.000% * 0.0734% (0.18 0.02 0.02) = 0.000% HA ASP- 36 - HN CYS 123 59.38 +/-14.21 0.000% * 0.1258% (0.31 0.02 0.02) = 0.000% Distance limit 4.55 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 = 0.953, support = 5.75, residual support = 55.8: * O HB3 ARG+ 53 - HN ARG+ 53 2.33 +/- 0.19 81.140% * 94.9738% (0.95 5.75 55.84) = 99.918% kept O HB3 CYS 123 - HN CYS 123 3.09 +/- 0.38 18.162% * 0.3446% (1.00 0.02 1.00) = 0.081% HD3 PRO 52 - HN ARG+ 53 5.39 +/- 0.22 0.598% * 0.0951% (0.27 0.02 24.02) = 0.001% HG3 LYS+ 120 - HN CYS 123 8.61 +/- 1.16 0.049% * 0.1677% (0.48 0.02 0.02) = 0.000% HB2 LEU 23 - HN ARG+ 53 9.16 +/- 0.50 0.025% * 0.1056% (0.30 0.02 0.02) = 0.000% HB3 GLN 16 - HN ARG+ 53 12.41 +/- 1.49 0.005% * 0.3159% (0.91 0.02 0.02) = 0.000% HB ILE 29 - HN ARG+ 53 9.48 +/- 0.62 0.020% * 0.0599% (0.17 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ARG+ 53 16.73 +/- 0.87 0.001% * 0.3159% (0.91 0.02 0.02) = 0.000% HB3 GLN 102 - HN ARG+ 53 21.83 +/- 0.66 0.000% * 0.2615% (0.76 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN ARG+ 53 20.14 +/- 1.01 0.000% * 0.0853% (0.25 0.02 0.02) = 0.000% HB2 PRO 112 - HN CYS 123 27.20 +/- 3.17 0.000% * 0.3081% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ARG+ 53 24.75 +/- 0.76 0.000% * 0.1937% (0.56 0.02 0.02) = 0.000% HB2 PRO 112 - HN ARG+ 53 30.85 +/- 6.59 0.000% * 0.3059% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 53 43.20 +/-11.60 0.000% * 0.1666% (0.48 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 123 28.19 +/- 3.99 0.000% * 0.0916% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN CYS 123 46.48 +/-13.37 0.000% * 0.1951% (0.56 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN CYS 123 46.93 +/-12.04 0.000% * 0.3326% (0.96 0.02 0.02) = 0.000% HB3 GLN 102 - HN CYS 123 47.34 +/-13.73 0.000% * 0.2634% (0.76 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 123 47.36 +/-13.21 0.000% * 0.1064% (0.31 0.02 0.02) = 0.000% HG2 PRO 112 - HN ARG+ 53 30.17 +/- 6.22 0.000% * 0.0909% (0.26 0.02 0.02) = 0.000% HB3 CYS 123 - HN ARG+ 53 48.41 +/-12.34 0.000% * 0.3422% (0.99 0.02 0.02) = 0.000% HB3 GLN 16 - HN CYS 123 56.11 +/-14.16 0.000% * 0.3181% (0.92 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 123 47.05 +/-11.84 0.000% * 0.0958% (0.28 0.02 0.02) = 0.000% HG2 GLU- 18 - HN CYS 123 57.98 +/-13.59 0.000% * 0.3181% (0.92 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 123 51.92 +/-13.00 0.000% * 0.0604% (0.17 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN CYS 123 58.54 +/-14.29 0.000% * 0.0859% (0.25 0.02 0.02) = 0.000% Distance limit 4.62 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 = 0.954, support = 5.17, residual support = 55.8: * O HA ARG+ 53 - HN ARG+ 53 2.81 +/- 0.02 99.977% * 96.2725% (0.95 5.17 55.84) = 100.000% kept HB3 SER 49 - HN ARG+ 53 12.24 +/- 0.61 0.015% * 0.3622% (0.93 0.02 0.02) = 0.000% HA THR 46 - HN ARG+ 53 14.34 +/- 0.18 0.006% * 0.2650% (0.68 0.02 0.02) = 0.000% HA2 GLY 71 - HN ARG+ 53 24.63 +/- 0.66 0.000% * 0.2650% (0.68 0.02 0.02) = 0.000% HA LYS+ 110 - HN ARG+ 53 27.91 +/- 4.94 0.000% * 0.2949% (0.76 0.02 0.02) = 0.000% HA LYS+ 63 - HN ARG+ 53 22.11 +/- 0.44 0.000% * 0.1191% (0.30 0.02 0.02) = 0.000% HA ALA 70 - HN ARG+ 53 23.04 +/- 0.72 0.000% * 0.1316% (0.34 0.02 0.02) = 0.000% HB2 SER 88 - HN ARG+ 53 25.75 +/- 2.29 0.000% * 0.1730% (0.44 0.02 0.02) = 0.000% HA2 GLY 71 - HN CYS 123 58.02 +/-17.12 0.000% * 0.2669% (0.68 0.02 0.02) = 0.000% HA LYS+ 110 - HN CYS 123 32.98 +/- 4.48 0.000% * 0.2970% (0.76 0.02 0.02) = 0.000% HA ARG+ 53 - HN CYS 123 45.36 +/-11.14 0.000% * 0.3750% (0.96 0.02 0.02) = 0.000% HA VAL 87 - HN ARG+ 53 27.51 +/- 1.80 0.000% * 0.0595% (0.15 0.02 0.02) = 0.000% HA ALA 70 - HN CYS 123 58.94 +/-16.79 0.000% * 0.1325% (0.34 0.02 0.02) = 0.000% HA LYS+ 63 - HN CYS 123 47.41 +/-13.05 0.000% * 0.1199% (0.31 0.02 0.02) = 0.000% HB3 SER 49 - HN CYS 123 46.36 +/-10.03 0.000% * 0.3648% (0.93 0.02 0.02) = 0.000% HA THR 46 - HN CYS 123 48.58 +/-11.22 0.000% * 0.2669% (0.68 0.02 0.02) = 0.000% HB2 SER 88 - HN CYS 123 65.68 +/-14.64 0.000% * 0.1742% (0.45 0.02 0.02) = 0.000% HA VAL 87 - HN CYS 123 66.57 +/-14.65 0.000% * 0.0600% (0.15 0.02 0.02) = 0.000% Distance limit 4.96 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 = 0.76, support = 1.0, residual support = 0.998: * O HA CYS 123 - HN CYS 123 2.88 +/- 0.05 99.306% * 82.0267% (0.76 1.00 1.00) = 99.984% kept HA LYS+ 55 - HN ARG+ 53 6.68 +/- 0.24 0.656% * 2.0162% (0.93 0.02 0.02) = 0.016% HA MET 126 - HN CYS 123 11.35 +/- 0.38 0.027% * 0.3312% (0.15 0.02 0.02) = 0.000% HB THR 46 - HN ARG+ 53 15.33 +/- 0.25 0.004% * 1.4640% (0.68 0.02 0.02) = 0.000% HA LYS+ 32 - HN ARG+ 53 14.47 +/- 0.70 0.006% * 0.5926% (0.27 0.02 0.02) = 0.000% HB THR 79 - HN ARG+ 53 25.70 +/- 0.56 0.000% * 2.1125% (0.98 0.02 0.02) = 0.000% HA LYS+ 55 - HN CYS 123 44.38 +/-11.07 0.000% * 2.0306% (0.94 0.02 0.02) = 0.000% HA SER 77 - HN ARG+ 53 28.82 +/- 0.48 0.000% * 1.6288% (0.76 0.02 0.02) = 0.000% HA CYS 123 - HN ARG+ 53 47.99 +/-11.74 0.000% * 1.6288% (0.76 0.02 0.02) = 0.000% HA SER 77 - HN CYS 123 58.82 +/-16.05 0.000% * 1.6405% (0.76 0.02 0.02) = 0.000% HB THR 46 - HN CYS 123 50.46 +/-11.91 0.000% * 1.4746% (0.68 0.02 0.02) = 0.000% HB THR 79 - HN CYS 123 59.47 +/-15.01 0.000% * 2.1277% (0.99 0.02 0.02) = 0.000% HA LYS+ 32 - HN CYS 123 55.28 +/-12.66 0.000% * 0.5968% (0.28 0.02 0.02) = 0.000% HA MET 126 - HN ARG+ 53 55.86 +/-12.74 0.000% * 0.3289% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1102 (3.47, 8.82, 121.40 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 2.55, residual support = 3.57: * HD3 PRO 31 - HN LYS+ 32 5.31 +/- 0.02 57.079% * 97.8359% (0.80 2.56 3.58) = 99.699% kept HA1 GLY 30 - HN LYS+ 32 5.58 +/- 0.08 42.418% * 0.3920% (0.41 0.02 1.97) = 0.297% HA VAL 80 - HN LYS+ 32 12.58 +/- 0.36 0.329% * 0.4642% (0.48 0.02 0.02) = 0.003% HA VAL 40 - HN LYS+ 32 14.15 +/- 0.28 0.162% * 0.4275% (0.45 0.02 0.02) = 0.001% HA1 GLY 71 - HN LYS+ 32 21.81 +/- 0.40 0.012% * 0.8803% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1103 (1.48, 9.49, 134.56 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 2.98, residual support = 15.2: * O QB ALA 70 - HN ALA 70 2.90 +/- 0.05 97.526% * 97.5924% (1.00 2.98 15.19) = 99.994% kept HB2 LYS+ 72 - HN ALA 70 5.90 +/- 0.77 1.744% * 0.2238% (0.34 0.02 2.97) = 0.004% HG3 LYS+ 72 - HN ALA 70 7.26 +/- 0.77 0.598% * 0.1636% (0.25 0.02 2.97) = 0.001% HB3 LEU 67 - HN ALA 70 8.91 +/- 0.36 0.119% * 0.3715% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN ALA 70 15.07 +/- 1.07 0.005% * 0.6503% (0.99 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 70 16.40 +/- 0.61 0.003% * 0.3194% (0.49 0.02 0.02) = 0.000% HG13 ILE 48 - HN ALA 70 18.27 +/- 0.58 0.002% * 0.1824% (0.28 0.02 0.02) = 0.000% HG2 PRO 59 - HN ALA 70 17.54 +/- 0.52 0.002% * 0.1012% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ALA 70 22.52 +/- 0.57 0.000% * 0.1012% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN ALA 70 33.43 +/- 3.75 0.000% * 0.2942% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1104 (7.97, 7.97, 120.59 ppm): 1 diagonal assignment: * HN LEU 43 - HN LEU 43 (0.71) kept Peak 1106 (3.93, 8.45, 129.16 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 6.31, residual support = 176.6: * O HA LEU 74 - HN LEU 74 2.88 +/- 0.04 99.899% * 98.8748% (0.53 6.31 176.65) = 100.000% kept HB2 SER 77 - HN LEU 74 9.69 +/- 0.53 0.074% * 0.2899% (0.49 0.02 0.02) = 0.000% HB THR 96 - HN LEU 74 11.47 +/- 0.58 0.026% * 0.5904% (0.99 0.02 0.02) = 0.000% HA1 GLY 114 - HN LEU 74 39.45 +/- 7.21 0.000% * 0.2449% (0.41 0.02 0.02) = 0.000% Distance limit 5.46 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 = 6.28, residual support = 176.6: * O HB2 LEU 74 - HN LEU 74 2.52 +/- 0.26 99.907% * 99.0573% (0.95 6.28 176.65) = 100.000% kept HB2 LEU 43 - HN LEU 74 8.43 +/- 0.29 0.085% * 0.3078% (0.92 0.02 0.02) = 0.000% HG3 PRO 59 - HN LEU 74 13.70 +/- 0.74 0.006% * 0.2421% (0.73 0.02 0.02) = 0.000% QG2 THR 106 - HN LEU 74 20.31 +/- 2.59 0.001% * 0.3268% (0.98 0.02 0.02) = 0.000% QB ALA 33 - HN LEU 74 15.99 +/- 0.28 0.002% * 0.0660% (0.20 0.02 0.02) = 0.000% Distance limit 5.08 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 = 5.69, residual support = 176.6: * O HB3 LEU 74 - HN LEU 74 3.52 +/- 0.30 99.921% * 99.0301% (0.80 5.69 176.65) = 100.000% kept HG2 LYS+ 81 - HN LEU 74 13.45 +/- 1.12 0.039% * 0.2635% (0.61 0.02 0.02) = 0.000% HG13 ILE 101 - HN LEU 74 13.75 +/- 0.21 0.030% * 0.2285% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LEU 74 18.20 +/- 0.38 0.006% * 0.4109% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN LEU 74 20.06 +/- 1.68 0.003% * 0.0670% (0.15 0.02 0.02) = 0.000% Distance limit 5.04 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 = 6.63, residual support = 176.6: * QD1 LEU 74 - HN LEU 74 3.41 +/- 0.28 100.000% *100.0000% (0.20 6.63 176.65) = 100.000% kept Distance limit 5.50 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 = 0.595, support = 2.29, residual support = 19.1: * O HB2 ASP- 115 - HN ASP- 115 3.37 +/- 0.29 99.326% * 97.2636% (0.59 2.29 19.06) = 99.997% kept HG2 PRO 112 - HN ASP- 115 9.20 +/- 1.64 0.673% * 0.4427% (0.31 0.02 0.02) = 0.003% HB3 PRO 59 - HN ASP- 115 30.64 +/- 5.10 0.000% * 0.9058% (0.63 0.02 0.02) = 0.000% HB2 ASP- 36 - HN ASP- 115 49.00 +/- 6.90 0.000% * 1.3879% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 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 = 1.0, residual support = 41.9: * O HZ2 TRP 51 - HE1 TRP 51 2.85 +/- 0.00 99.877% * 84.2480% (0.45 1.00 41.92) = 99.997% kept HN ILE 48 - HE1 TRP 51 9.66 +/- 0.30 0.068% * 1.8294% (0.49 0.02 0.02) = 0.001% HN VAL 47 - HE1 TRP 51 10.85 +/- 0.26 0.033% * 3.5552% (0.95 0.02 5.68) = 0.001% QE PHE 34 - HE1 TRP 51 13.43 +/- 0.29 0.009% * 1.6850% (0.45 0.02 0.02) = 0.000% QD PHE 34 - HE1 TRP 51 15.44 +/- 0.26 0.004% * 3.3705% (0.90 0.02 0.02) = 0.000% HZ PHE 34 - HE1 TRP 51 13.85 +/- 0.34 0.008% * 1.6850% (0.45 0.02 0.02) = 0.000% HN ARG+ 84 - HE1 TRP 51 21.64 +/- 0.58 0.001% * 3.6270% (0.97 0.02 0.02) = 0.000% Distance limit 5.10 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 = 1.0, residual support = 41.9: * O HD1 TRP 51 - HE1 TRP 51 2.64 +/- 0.00 100.000% *100.0000% (0.57 1.00 41.92) = 100.000% kept Distance limit 4.58 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 = 0.923, support = 2.23, residual support = 11.2: * HA2 GLY 58 - HE1 TRP 51 4.59 +/- 0.51 99.841% * 97.1567% (0.92 2.23 11.15) = 99.999% kept HE3 LYS+ 32 - HE1 TRP 51 14.10 +/- 1.19 0.148% * 0.8468% (0.90 0.02 0.02) = 0.001% HE3 LYS+ 111 - HE1 TRP 51 25.31 +/- 4.51 0.007% * 0.6857% (0.73 0.02 0.02) = 0.000% HB3 ASN 89 - HE1 TRP 51 27.81 +/- 2.73 0.003% * 0.5346% (0.57 0.02 0.02) = 0.000% HB2 ASN 119 - HE1 TRP 51 38.48 +/- 8.08 0.001% * 0.6108% (0.65 0.02 0.02) = 0.000% HB3 ASN 119 - HE1 TRP 51 39.62 +/- 8.31 0.001% * 0.1654% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1115 (2.22, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.835, support = 2.25, residual support = 11.2: * HA1 GLY 58 - HE1 TRP 51 3.51 +/- 0.37 98.690% * 90.5083% (0.84 2.25 11.15) = 99.986% kept HB2 PRO 52 - HE1 TRP 51 8.02 +/- 0.50 0.965% * 0.9547% (0.99 0.02 14.51) = 0.010% HB2 GLU- 50 - HE1 TRP 51 10.03 +/- 0.30 0.211% * 0.8891% (0.92 0.02 11.43) = 0.002% HG3 GLN 102 - HE1 TRP 51 13.23 +/- 0.88 0.043% * 0.9610% (1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HE1 TRP 51 16.79 +/- 3.87 0.029% * 0.5453% (0.57 0.02 0.02) = 0.000% HG3 MET 97 - HE1 TRP 51 15.05 +/- 0.78 0.019% * 0.8045% (0.84 0.02 0.02) = 0.000% HB3 GLU- 45 - HE1 TRP 51 15.22 +/- 0.28 0.017% * 0.6616% (0.69 0.02 0.02) = 0.000% HG3 GLU- 109 - HE1 TRP 51 19.89 +/- 3.59 0.006% * 0.9547% (0.99 0.02 0.02) = 0.000% HG3 GLN 16 - HE1 TRP 51 17.13 +/- 1.64 0.011% * 0.5842% (0.61 0.02 0.02) = 0.000% HG3 GLU- 18 - HE1 TRP 51 21.40 +/- 0.42 0.002% * 0.9295% (0.97 0.02 0.02) = 0.000% HB3 ASN 15 - HE1 TRP 51 19.54 +/- 1.81 0.004% * 0.3960% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HE1 TRP 51 25.63 +/- 5.25 0.002% * 0.9630% (1.00 0.02 0.02) = 0.000% HG3 MET 126 - HE1 TRP 51 55.46 +/-12.96 0.000% * 0.6994% (0.73 0.02 0.02) = 0.000% HG2 MET 126 - HE1 TRP 51 55.56 +/-12.89 0.000% * 0.1486% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1116 (1.91, 9.50, 128.89 ppm): 13 chemical-shift based assignments, quality = 0.934, support = 0.0197, residual support = 38.1: HB2 LEU 23 - HE1 TRP 51 4.50 +/- 0.22 98.212% * 12.4151% (0.95 0.02 38.64) = 98.716% kept HB3 ARG+ 53 - HE1 TRP 51 9.67 +/- 0.69 1.087% * 8.4902% (0.65 0.02 0.02) = 0.747% HB ILE 29 - HE1 TRP 51 11.43 +/- 0.38 0.370% * 10.5091% (0.80 0.02 19.38) = 0.315% HB3 GLN 102 - HE1 TRP 51 14.00 +/- 0.82 0.126% * 11.7703% (0.90 0.02 0.02) = 0.120% HB2 GLU- 10 - HE1 TRP 51 16.09 +/- 2.86 0.086% * 5.8841% (0.45 0.02 0.02) = 0.041% HD3 LYS+ 63 - HE1 TRP 51 17.81 +/- 0.93 0.029% * 13.0082% (0.99 0.02 0.02) = 0.031% HB3 GLN 16 - HE1 TRP 51 16.67 +/- 1.05 0.041% * 3.6491% (0.28 0.02 0.02) = 0.012% HB2 PRO 112 - HE1 TRP 51 26.46 +/- 5.55 0.007% * 11.7315% (0.89 0.02 0.02) = 0.006% HB2 GLU- 75 - HE1 TRP 51 19.12 +/- 0.54 0.018% * 2.5973% (0.20 0.02 0.02) = 0.004% HG2 GLU- 18 - HE1 TRP 51 20.25 +/- 0.49 0.012% * 3.6491% (0.28 0.02 0.02) = 0.004% HG2 PRO 112 - HE1 TRP 51 25.63 +/- 5.25 0.008% * 4.0238% (0.31 0.02 0.02) = 0.003% HB3 CYS 123 - HE1 TRP 51 46.31 +/-11.90 0.002% * 6.3883% (0.49 0.02 0.02) = 0.001% HB2 PRO 116 - HE1 TRP 51 33.45 +/- 7.36 0.002% * 5.8841% (0.45 0.02 0.02) = 0.001% Reference assignment not found: HB3 PRO 59 - HE1 TRP 51 Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1117 (1.75, 9.50, 128.89 ppm): 9 chemical-shift based assignments, quality = 0.979, support = 2.25, residual support = 2.12: HD3 PRO 59 - HE1 TRP 51 3.98 +/- 0.53 82.714% * 95.9012% (0.98 2.25 2.13) = 99.845% kept HB3 LEU 23 - HE1 TRP 51 5.45 +/- 0.43 16.577% * 0.7265% (0.84 0.02 38.64) = 0.152% HB ILE 48 - HE1 TRP 51 10.63 +/- 0.35 0.255% * 0.5974% (0.69 0.02 0.02) = 0.002% HG3 ARG+ 53 - HE1 TRP 51 9.84 +/- 0.59 0.418% * 0.1721% (0.20 0.02 0.02) = 0.001% HB2 LEU 17 - HE1 TRP 51 16.26 +/- 0.46 0.021% * 0.8678% (1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HE1 TRP 51 19.27 +/- 0.49 0.008% * 0.3576% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE1 TRP 51 21.44 +/- 1.05 0.004% * 0.2967% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 84 - HE1 TRP 51 22.95 +/- 1.09 0.003% * 0.3264% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE1 TRP 51 36.10 +/- 8.36 0.000% * 0.7544% (0.87 0.02 0.02) = 0.000% Reference assignment not found: HB2 PRO 59 - HE1 TRP 51 Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1118 (1.43, 9.50, 128.89 ppm): 15 chemical-shift based assignments, quality = 0.999, support = 0.749, residual support = 3.39: HG3 LYS+ 55 - HE1 TRP 51 3.97 +/- 0.63 88.172% * 81.7066% (1.00 0.75 3.39) = 99.898% kept * HG2 PRO 59 - HE1 TRP 51 6.23 +/- 0.85 10.617% * 0.6058% (0.28 0.02 2.13) = 0.089% HG3 ARG+ 22 - HE1 TRP 51 12.13 +/- 0.50 0.146% * 2.1788% (1.00 0.02 0.02) = 0.004% HG13 ILE 48 - HE1 TRP 51 9.86 +/- 0.64 0.494% * 0.3362% (0.15 0.02 0.02) = 0.002% HG3 LYS+ 60 - HE1 TRP 51 12.07 +/- 0.92 0.169% * 0.6058% (0.28 0.02 0.02) = 0.001% HG13 ILE 100 - HE1 TRP 51 11.98 +/- 1.10 0.200% * 0.4851% (0.22 0.02 0.02) = 0.001% HD3 LYS+ 44 - HE1 TRP 51 14.66 +/- 0.87 0.047% * 1.8199% (0.84 0.02 0.02) = 0.001% QG2 THR 38 - HE1 TRP 51 15.35 +/- 0.23 0.034% * 2.1027% (0.97 0.02 0.02) = 0.001% HG LEU 67 - HE1 TRP 51 13.07 +/- 0.86 0.102% * 0.5433% (0.25 0.02 0.02) = 0.001% QB ALA 91 - HE1 TRP 51 23.28 +/- 0.60 0.003% * 2.0113% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 113 - HE1 TRP 51 26.86 +/- 5.27 0.002% * 2.1740% (1.00 0.02 0.02) = 0.000% QB ALA 37 - HE1 TRP 51 20.97 +/- 0.28 0.005% * 0.8957% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 113 - HE1 TRP 51 27.03 +/- 4.42 0.002% * 2.1596% (0.99 0.02 0.02) = 0.000% HG LEU 90 - HE1 TRP 51 28.01 +/- 2.04 0.001% * 1.8900% (0.87 0.02 0.02) = 0.000% QB ALA 93 - HE1 TRP 51 21.61 +/- 0.36 0.004% * 0.4851% (0.22 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 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 = 5.28, residual support = 65.5: * O HA ILE 29 - HN ILE 29 2.90 +/- 0.00 99.986% * 98.9360% (0.99 5.28 65.51) = 100.000% kept HA ALA 93 - HN ILE 29 14.47 +/- 0.39 0.007% * 0.3628% (0.96 0.02 0.02) = 0.000% HA ASP- 36 - HN ILE 29 16.79 +/- 0.27 0.003% * 0.2432% (0.64 0.02 0.02) = 0.000% HA LEU 90 - HN ILE 29 15.80 +/- 0.88 0.004% * 0.0580% (0.15 0.02 0.02) = 0.000% HA THR 106 - HN ILE 29 27.22 +/- 1.93 0.000% * 0.1411% (0.37 0.02 0.02) = 0.000% HA CYS 121 - HN ILE 29 49.26 +/-11.24 0.000% * 0.1545% (0.41 0.02 0.02) = 0.000% HB3 CYS 121 - HN ILE 29 49.32 +/-11.02 0.000% * 0.1045% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1121 (5.96, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 4.88, residual support = 28.8: * O HA ASP- 28 - HN ILE 29 2.51 +/- 0.01 100.000% *100.0000% (0.28 4.88 28.84) = 100.000% kept Distance limit 4.51 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 = 0.642, support = 3.28, residual support = 42.9: * QD1 ILE 29 - HN ILE 29 3.94 +/- 0.17 38.383% * 74.1047% (0.98 5.01 65.51) = 65.554% kept QD2 LEU 17 - HN ILE 29 3.65 +/- 0.26 60.706% * 24.6171% (0.57 2.88 38.94) = 34.442% QG1 VAL 94 - HN ILE 29 8.67 +/- 0.50 0.367% * 0.2418% (0.80 0.02 0.02) = 0.002% QD2 LEU 67 - HN ILE 29 8.58 +/- 0.46 0.377% * 0.0672% (0.22 0.02 0.02) = 0.001% QG2 VAL 13 - HN ILE 29 11.00 +/- 1.18 0.099% * 0.2418% (0.80 0.02 0.02) = 0.001% QG1 VAL 13 - HN ILE 29 12.42 +/- 1.09 0.045% * 0.2960% (0.98 0.02 0.02) = 0.000% QD2 LEU 90 - HN ILE 29 14.36 +/- 1.58 0.022% * 0.1354% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 29 43.08 +/- 9.07 0.000% * 0.2960% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 9.30, 121.49 ppm): 14 chemical-shift based assignments, quality = 0.99, support = 5.42, residual support = 65.5: * O HB ILE 29 - HN ILE 29 2.19 +/- 0.01 99.730% * 97.5924% (0.99 5.42 65.51) = 99.999% kept HB2 GLU- 10 - HN ILE 29 7.11 +/- 1.55 0.216% * 0.3256% (0.90 0.02 0.02) = 0.001% HB2 LEU 23 - HN ILE 29 9.19 +/- 0.27 0.019% * 0.3256% (0.90 0.02 0.02) = 0.000% HG3 PRO 31 - HN ILE 29 9.08 +/- 0.16 0.020% * 0.1362% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ILE 29 11.38 +/- 0.93 0.006% * 0.1492% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ILE 29 10.60 +/- 0.81 0.009% * 0.0808% (0.22 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ILE 29 18.43 +/- 0.45 0.000% * 0.2202% (0.61 0.02 0.02) = 0.000% HB2 PRO 35 - HN ILE 29 17.57 +/- 0.27 0.000% * 0.0718% (0.20 0.02 0.02) = 0.000% HB3 GLN 102 - HN ILE 29 20.30 +/- 0.38 0.000% * 0.1628% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 29 23.22 +/- 0.77 0.000% * 0.2348% (0.65 0.02 0.02) = 0.000% HB2 PRO 112 - HN ILE 29 35.39 +/- 5.69 0.000% * 0.1971% (0.54 0.02 0.02) = 0.000% HB2 PRO 116 - HN ILE 29 41.46 +/- 8.49 0.000% * 0.3256% (0.90 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 29 34.61 +/- 5.25 0.000% * 0.1219% (0.34 0.02 0.02) = 0.000% HG3 PRO 116 - HN ILE 29 40.20 +/- 7.83 0.000% * 0.0560% (0.15 0.02 0.02) = 0.000% Distance limit 5.44 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 = 2.34, residual support = 6.07: * O HA ASN 89 - HN ASN 89 2.65 +/- 0.24 97.056% * 97.0770% (0.95 2.34 6.07) = 99.998% kept HA GLN 16 - HN GLU- 12 6.03 +/- 1.33 2.897% * 0.0628% (0.07 0.02 0.02) = 0.002% HA PRO 35 - HN ASN 89 12.31 +/- 1.15 0.012% * 0.4867% (0.56 0.02 0.02) = 0.000% HA TYR 83 - HN ASN 89 13.79 +/- 1.00 0.006% * 0.6884% (0.79 0.02 0.02) = 0.000% HA GLN 16 - HN ASN 89 13.94 +/- 1.92 0.008% * 0.4184% (0.48 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 12 13.12 +/- 2.46 0.018% * 0.1245% (0.14 0.02 0.02) = 0.000% HA TYR 83 - HN GLU- 12 19.54 +/- 1.97 0.001% * 0.1033% (0.12 0.02 0.02) = 0.000% HA THR 39 - HN ASN 89 19.19 +/- 0.90 0.001% * 0.1163% (0.13 0.02 0.02) = 0.000% HA VAL 99 - HN ASN 89 24.43 +/- 1.44 0.000% * 0.2932% (0.33 0.02 0.02) = 0.000% HA PRO 35 - HN GLU- 12 20.34 +/- 1.36 0.001% * 0.0730% (0.08 0.02 0.02) = 0.000% HA VAL 99 - HN GLU- 12 20.81 +/- 1.57 0.001% * 0.0440% (0.05 0.02 0.02) = 0.000% HA THR 61 - HN ASN 89 30.40 +/- 1.38 0.000% * 0.1914% (0.22 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 12 24.09 +/- 1.31 0.000% * 0.0175% (0.02 0.02 0.02) = 0.000% HA THR 61 - HN GLU- 12 27.85 +/- 1.47 0.000% * 0.0287% (0.03 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 12 53.00 +/-13.25 0.000% * 0.0359% (0.04 0.02 0.02) = 0.000% HA LYS+ 120 - HN ASN 89 60.67 +/-12.52 0.000% * 0.2390% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.819, support = 4.07, residual support = 18.5: * O HA GLU- 56 - HN ASN 57 2.71 +/- 0.33 99.163% * 93.6366% (0.82 4.07 18.52) = 99.998% kept HA PRO 59 - HN ASN 57 7.87 +/- 0.53 0.253% * 0.3781% (0.67 0.02 0.02) = 0.001% HA GLU- 54 - HN ASN 57 8.43 +/- 1.08 0.254% * 0.2263% (0.40 0.02 0.02) = 0.001% HA PRO 52 - HN ASN 57 9.10 +/- 1.08 0.091% * 0.3338% (0.59 0.02 0.02) = 0.000% HA SER 49 - HN ASN 57 8.84 +/- 2.23 0.185% * 0.1089% (0.19 0.02 0.02) = 0.000% HA GLU- 64 - HN ASN 57 13.64 +/- 0.85 0.009% * 0.5207% (0.93 0.02 0.02) = 0.000% HB3 SER 49 - HN ASN 57 11.46 +/- 2.33 0.029% * 0.1459% (0.26 0.02 0.02) = 0.000% HA GLU- 107 - HN ASN 57 17.79 +/- 4.78 0.005% * 0.5312% (0.95 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 57 18.07 +/- 4.99 0.007% * 0.2263% (0.40 0.02 0.02) = 0.000% HA GLU- 10 - HN ASN 57 19.05 +/- 3.85 0.002% * 0.2263% (0.40 0.02 0.02) = 0.000% HA ALA 11 - HN ASN 57 20.95 +/- 3.35 0.001% * 0.4936% (0.88 0.02 0.02) = 0.000% HA GLU- 75 - HN ASN 57 23.01 +/- 0.99 0.000% * 0.5312% (0.95 0.02 0.02) = 0.000% HA ALA 42 - HN ASN 57 18.44 +/- 1.31 0.001% * 0.1372% (0.24 0.02 0.02) = 0.000% HA ASN 76 - HN ASN 57 25.98 +/- 1.03 0.000% * 0.5207% (0.93 0.02 0.02) = 0.000% HA ARG+ 84 - HN ASN 57 24.01 +/- 1.55 0.000% * 0.3338% (0.59 0.02 0.02) = 0.000% HA VAL 94 - HN ASN 57 24.53 +/- 1.44 0.000% * 0.3116% (0.55 0.02 0.02) = 0.000% HA SER 85 - HN ASN 57 27.99 +/- 1.55 0.000% * 0.3338% (0.59 0.02 0.02) = 0.000% HA ASN 119 - HN ASN 57 36.67 +/- 7.70 0.000% * 0.5312% (0.95 0.02 0.02) = 0.000% HA LEU 90 - HN ASN 57 29.97 +/- 1.96 0.000% * 0.1699% (0.30 0.02 0.02) = 0.000% HA VAL 122 - HN ASN 57 41.71 +/- 9.56 0.000% * 0.2066% (0.37 0.02 0.02) = 0.000% HB3 CYS 121 - HN ASN 57 40.21 +/- 7.91 0.000% * 0.0964% (0.17 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1138 (7.63, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1140 (2.83, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1141 (2.83, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1142 (8.95, 8.94, 125.29 ppm): 1 diagonal assignment: * HN ARG+ 22 - HN ARG+ 22 (0.98) kept Peak 1143 (2.93, 8.94, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.396, support = 0.0193, residual support = 0.0193: HB2 HIS+ 98 - HN PHE 21 9.14 +/- 0.30 94.836% * 16.8452% (0.41 0.02 0.02) = 96.390% kept HE3 LYS+ 60 - HN PHE 21 21.09 +/- 1.16 0.699% * 35.5426% (0.87 0.02 0.02) = 1.500% HB3 ASN 57 - HN PHE 21 16.56 +/- 1.73 3.242% * 7.1759% (0.17 0.02 0.02) = 1.404% HE3 LYS+ 81 - HN PHE 21 19.10 +/- 0.68 1.198% * 9.1224% (0.22 0.02 0.02) = 0.660% HB2 CYS 121 - HN PHE 21 49.33 +/-11.59 0.025% * 31.3140% (0.76 0.02 0.02) = 0.047% Reference assignment not found: HB2 PHE 21 - HN PHE 21 Distance limit 5.47 A violated in 20 structures by 3.66 A, eliminated. Peak unassigned. Peak 1144 (1.91, 8.94, 123.00 ppm): 12 chemical-shift based assignments, quality = 0.686, support = 3.87, residual support = 38.0: * HB ILE 29 - HN PHE 21 3.57 +/- 0.26 95.125% * 95.0705% (0.69 3.87 37.99) = 99.984% kept HB3 GLN 16 - HN PHE 21 6.65 +/- 0.93 3.405% * 0.2687% (0.37 0.02 0.02) = 0.010% HB2 LEU 23 - HN PHE 21 8.74 +/- 0.23 0.478% * 0.6211% (0.87 0.02 2.10) = 0.003% HB2 GLU- 10 - HN PHE 21 8.95 +/- 1.45 0.752% * 0.2442% (0.34 0.02 0.02) = 0.002% HG2 GLU- 18 - HN PHE 21 10.30 +/- 0.25 0.176% * 0.2687% (0.37 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN PHE 21 12.60 +/- 0.80 0.056% * 0.5472% (0.76 0.02 0.02) = 0.000% HB3 GLN 102 - HN PHE 21 18.76 +/- 0.36 0.005% * 0.6910% (0.96 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN PHE 21 22.24 +/- 0.83 0.002% * 0.7144% (1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HN PHE 21 53.83 +/-14.71 0.000% * 0.4343% (0.61 0.02 0.02) = 0.000% HB2 PRO 112 - HN PHE 21 35.67 +/- 5.82 0.000% * 0.6812% (0.95 0.02 0.02) = 0.000% HG2 PRO 112 - HN PHE 21 34.89 +/- 5.40 0.000% * 0.2145% (0.30 0.02 0.02) = 0.000% HB2 PRO 116 - HN PHE 21 42.06 +/- 8.87 0.000% * 0.2442% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1146 (5.35, 8.71, 122.58 ppm): 1 chemical-shift based assignment, quality = 0.56, support = 3.86, residual support = 13.3: HA THR 79 - HN VAL 40 2.96 +/- 0.23 100.000% *100.0000% (0.56 3.86 13.26) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1150 (3.84, 8.21, 118.40 ppm): 9 chemical-shift based assignments, quality = 0.219, support = 0.0199, residual support = 0.0199: HB3 SER 41 - HN GLU- 45 5.66 +/- 0.40 99.663% * 5.4811% (0.22 0.02 0.02) = 99.540% kept HB3 SER 77 - HN GLU- 45 16.40 +/- 0.28 0.185% * 4.8721% (0.20 0.02 0.02) = 0.165% HD3 PRO 86 - HN GLU- 45 19.65 +/- 0.57 0.062% * 13.9383% (0.56 0.02 0.02) = 0.158% HB2 SER 85 - HN GLU- 45 20.31 +/- 0.82 0.053% * 5.4811% (0.22 0.02 0.02) = 0.052% HA2 GLY 92 - HN GLU- 45 25.96 +/- 0.54 0.012% * 20.5637% (0.83 0.02 0.02) = 0.044% HB3 SER 88 - HN GLU- 45 25.14 +/- 1.64 0.015% * 6.1389% (0.25 0.02 0.02) = 0.017% HA LYS+ 117 - HN GLU- 45 40.12 +/- 8.22 0.003% * 22.7264% (0.91 0.02 0.02) = 0.011% HD3 PRO 116 - HN GLU- 45 37.09 +/- 6.68 0.003% * 15.9263% (0.64 0.02 0.02) = 0.010% HA2 GLY 114 - HN GLU- 45 34.90 +/- 5.33 0.003% * 4.8721% (0.20 0.02 0.02) = 0.003% Reference assignment not found: HA GLU- 45 - HN GLU- 45 Distance limit 4.91 A violated in 20 structures by 0.76 A, eliminated. Peak unassigned. Peak 1151 (0.09, 7.30, 114.60 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 6.31, residual support = 34.5: * QG2 VAL 47 - HN ILE 48 3.94 +/- 0.79 88.321% * 99.9633% (0.15 6.31 34.53) = 99.995% kept QG2 VAL 47 - HZ2 TRP 51 5.93 +/- 0.43 11.679% * 0.0367% (0.02 0.02 5.68) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1152 (8.24, 8.24, 123.72 ppm): 1 diagonal assignment: * HN LEU 67 - HN LEU 67 (0.99) kept Peak 1153 (5.56, 9.25, 131.84 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 1.09, residual support = 8.27: * HA LEU 67 - HN ILE 100 3.76 +/- 0.27 100.000% *100.0000% (0.52 1.09 8.27) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1154 (4.06, 7.40, 116.14 ppm): 5 chemical-shift based assignments, quality = 0.642, support = 0.014, residual support = 0.014: HB2 SER 49 - HN GLU- 64 12.94 +/- 0.49 57.059% * 23.2048% (0.92 0.02 0.02) = 69.899% kept HB3 SER 49 - HN GLU- 64 14.17 +/- 0.75 33.451% * 10.1311% (0.40 0.02 0.02) = 17.891% HB THR 38 - HN GLU- 64 17.85 +/- 0.46 8.397% * 25.1375% (1.00 0.02 0.02) = 11.143% HB3 SER 85 - HN GLU- 64 25.95 +/- 0.70 0.901% * 17.2671% (0.68 0.02 0.02) = 0.822% HA VAL 125 - HN GLU- 64 52.28 +/-13.75 0.191% * 24.2594% (0.96 0.02 0.02) = 0.245% Reference assignment not found: HA LYS+ 63 - HN GLU- 64 Distance limit 5.50 A violated in 20 structures by 7.44 A, eliminated. Peak unassigned. Peak 1156 (3.43, 7.40, 116.14 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 3.38, residual support = 5.22: * HA VAL 62 - HN GLU- 64 3.89 +/- 0.50 98.762% * 98.7670% (0.64 3.38 5.22) = 99.990% kept HA ILE 48 - HN GLU- 64 8.53 +/- 0.59 1.100% * 0.8535% (0.94 0.02 0.02) = 0.010% HA VAL 40 - HN GLU- 64 12.25 +/- 0.51 0.123% * 0.2009% (0.22 0.02 0.02) = 0.000% HA VAL 80 - HN GLU- 64 17.34 +/- 0.44 0.016% * 0.1786% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1157 (4.96, 8.87, 121.88 ppm): 5 chemical-shift based assignments, quality = 0.53, support = 0.956, residual support = 27.4: HA HIS+ 98 - HN ILE 68 4.60 +/- 0.20 27.613% * 68.5734% (0.92 1.66 47.72) = 57.465% kept HA MET 97 - HN ILE 68 4.25 +/- 0.38 46.140% * 30.2720% (0.69 0.99 0.47) = 42.388% HA SER 69 - HN ILE 68 4.67 +/- 0.09 25.739% * 0.1767% (0.20 0.02 14.33) = 0.138% HA ILE 101 - HN ILE 68 9.19 +/- 0.37 0.491% * 0.5776% (0.65 0.02 0.02) = 0.009% HA ALA 33 - HN ILE 68 15.83 +/- 0.39 0.017% * 0.4003% (0.45 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 68 - HN ILE 68 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1158 (4.92, 8.74, 127.82 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 6.24, residual support = 152.4: * O HA ILE 101 - HN ILE 101 2.93 +/- 0.01 99.874% * 99.3942% (0.41 6.24 152.44) = 100.000% kept HA HIS+ 98 - HN ILE 101 8.91 +/- 0.14 0.126% * 0.1357% (0.17 0.02 0.02) = 0.000% HA ALA 33 - HN ILE 101 21.28 +/- 0.33 0.001% * 0.4701% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1159 (4.73, 8.30, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.178, support = 4.26, residual support = 34.8: * O HA VAL 99 - HN VAL 99 2.94 +/- 0.01 99.833% * 95.4529% (0.18 4.26 34.84) = 99.997% kept HA LYS+ 20 - HN VAL 99 8.68 +/- 0.20 0.151% * 1.7441% (0.70 0.02 0.02) = 0.003% HA2 GLY 30 - HN VAL 99 14.50 +/- 0.25 0.007% * 1.1384% (0.45 0.02 0.02) = 0.000% HA THR 39 - HN VAL 99 15.94 +/- 0.23 0.004% * 0.9787% (0.39 0.02 0.02) = 0.000% HA THR 61 - HN VAL 99 15.17 +/- 0.38 0.005% * 0.6859% (0.27 0.02 0.02) = 0.000% Distance limit 5.39 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 = 0.961, support = 2.25, residual support = 6.04: * T HN MET 97 - HN LYS+ 20 3.26 +/- 0.38 67.927% * 96.8510% (0.96 2.26 6.06) = 99.734% kept HN PHE 21 - HN LYS+ 20 4.36 +/- 0.03 12.686% * 0.4675% (0.53 0.02 9.51) = 0.090% HN ILE 19 - HN LYS+ 20 4.61 +/- 0.04 9.114% * 0.5748% (0.65 0.02 28.72) = 0.079% HN THR 96 - HN LYS+ 20 4.70 +/- 0.32 7.583% * 0.5748% (0.65 0.02 2.69) = 0.066% HN LEU 17 - HN LYS+ 20 6.42 +/- 0.27 1.285% * 0.8866% (1.00 0.02 0.02) = 0.017% HN ARG+ 22 - HN LYS+ 20 6.28 +/- 0.09 1.404% * 0.6452% (0.73 0.02 0.02) = 0.014% Distance limit 5.49 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 = 0.824, support = 1.69, residual support = 3.49: * O HA MET 97 - HN HIS+ 98 2.20 +/- 0.00 72.717% * 53.7044% (0.98 2.00 4.13) = 84.489% kept O HA HIS+ 98 - HN HIS+ 98 2.85 +/- 0.01 15.623% * 45.6745% (0.56 2.94 25.50) = 15.438% HA SER 69 - HN HIS+ 98 3.04 +/- 0.26 11.654% * 0.2883% (0.52 0.02 0.02) = 0.073% HA ILE 101 - HN HIS+ 98 11.39 +/- 0.12 0.004% * 0.1524% (0.28 0.02 0.02) = 0.000% HA ALA 33 - HN HIS+ 98 15.13 +/- 0.32 0.001% * 0.0846% (0.15 0.02 0.02) = 0.000% HA PRO 31 - HN HIS+ 98 16.25 +/- 0.23 0.000% * 0.0960% (0.17 0.02 0.02) = 0.000% Distance limit 4.85 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 = 0.441, support = 0.0156, residual support = 0.0156: HA1 GLY 92 - HN LYS+ 20 11.81 +/- 0.42 55.434% * 54.3287% (0.57 0.02 0.02) = 78.053% kept HA LEU 74 - HN LYS+ 20 12.25 +/- 0.35 44.502% * 18.9906% (0.20 0.02 0.02) = 21.903% HA1 GLY 114 - HN LYS+ 20 41.32 +/- 6.47 0.063% * 26.6807% (0.28 0.02 0.02) = 0.044% Distance limit 5.50 A violated in 20 structures by 6.31 A, eliminated. Peak unassigned. Peak 1163 (4.69, 8.60, 125.48 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLN 16 - HN LYS+ 20 8.78 +/- 0.45 25.333% * 20.6895% (0.87 0.02 0.02) = 38.922% HA TYR 83 - HN LYS+ 20 7.95 +/- 0.63 45.931% * 9.8057% (0.41 0.02 0.02) = 33.446% HA VAL 99 - HN LYS+ 20 9.90 +/- 0.27 12.659% * 17.3198% (0.73 0.02 0.02) = 16.281% HA2 GLY 30 - HN LYS+ 20 10.88 +/- 0.34 6.936% * 8.1359% (0.34 0.02 0.02) = 4.190% HA ASN 89 - HN LYS+ 20 13.48 +/- 2.32 3.080% * 15.4297% (0.65 0.02 0.02) = 3.529% HA THR 39 - HN LYS+ 20 12.34 +/- 0.31 3.270% * 9.8057% (0.41 0.02 0.02) = 2.381% HA PRO 35 - HN LYS+ 20 12.87 +/- 0.33 2.544% * 5.3102% (0.22 0.02 0.02) = 1.003% HA THR 61 - HN LYS+ 20 19.05 +/- 0.48 0.246% * 13.5036% (0.57 0.02 0.02) = 0.247% Reference assignment not found: HA LYS+ 20 - HN LYS+ 20 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): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HN THR 95 - HN ARG+ 22 9.93 +/- 0.44 26.476% * 13.0483% (0.41 0.02 0.02) = 32.328% HN SER 69 - HN ARG+ 22 9.30 +/- 0.21 38.062% * 7.9142% (0.25 0.02 0.02) = 28.188% HN ILE 101 - HN ARG+ 22 9.92 +/- 0.28 26.393% * 8.8246% (0.28 0.02 0.02) = 21.795% T HN PHE 34 - HN ARG+ 22 13.62 +/- 0.20 3.873% * 31.6685% (1.00 0.02 0.02) = 11.477% HN VAL 62 - HN ARG+ 22 16.81 +/- 0.45 1.112% * 30.6303% (0.97 0.02 0.02) = 3.189% HN GLU- 56 - HN ARG+ 22 13.94 +/- 1.30 4.084% * 7.9142% (0.25 0.02 0.02) = 3.024% Peak unassigned. Peak 1166 (8.94, 8.78, 126.61 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 3.49, residual support = 16.7: * T HN THR 96 - HN THR 95 4.45 +/- 0.08 60.073% * 98.1347% (0.98 3.49 16.77) = 99.878% kept T HN ILE 19 - HN THR 95 5.12 +/- 0.32 27.252% * 0.0984% (0.17 0.02 25.19) = 0.045% HN MET 97 - HN THR 95 6.38 +/- 0.20 7.008% * 0.2735% (0.48 0.02 1.13) = 0.032% T HN LEU 17 - HN THR 95 7.32 +/- 0.44 3.223% * 0.3859% (0.67 0.02 0.02) = 0.021% HN PHE 21 - HN THR 95 7.94 +/- 0.37 1.938% * 0.5507% (0.96 0.02 0.02) = 0.018% T HN ARG+ 22 - HN THR 95 9.93 +/- 0.44 0.506% * 0.5569% (0.97 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1167 (7.90, 7.97, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 5.68, residual support = 20.9: * T HN LYS+ 44 - HN LEU 43 2.63 +/- 0.11 100.000% * 99.7620% (0.54 5.68 20.92) = 100.000% kept HN LEU 90 - HN LEU 43 22.45 +/- 0.97 0.000% * 0.2380% (0.36 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.941, support = 4.68, residual support = 23.3: * T HN GLU- 56 - HN LYS+ 55 4.08 +/- 0.35 99.867% * 99.3473% (0.94 4.68 23.27) = 99.999% kept HN ILE 101 - HN LYS+ 55 12.84 +/- 0.75 0.115% * 0.4142% (0.92 0.02 0.02) = 0.000% T HN VAL 62 - HN LYS+ 55 18.13 +/- 0.71 0.014% * 0.0999% (0.22 0.02 0.02) = 0.000% HN VAL 40 - HN LYS+ 55 22.54 +/- 0.29 0.004% * 0.1385% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1170 (3.50, 7.32, 122.31 ppm): 3 chemical-shift based assignments, quality = 0.249, support = 2.25, residual support = 19.3: * HA LYS+ 44 - HN VAL 47 3.61 +/- 0.10 99.892% * 96.9569% (0.25 2.25 19.26) = 99.998% kept HA1 GLY 30 - HN VAL 47 11.89 +/- 0.52 0.083% * 2.5098% (0.73 0.02 0.02) = 0.002% HA1 GLY 26 - HN VAL 47 14.63 +/- 0.78 0.025% * 0.5333% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.815, support = 0.0164, residual support = 0.0164: HB2 TRP 51 - HN THR 46 9.65 +/- 0.43 80.688% * 34.8510% (1.00 0.02 0.02) = 81.806% kept HB3 SER 69 - HN THR 46 13.64 +/- 0.48 10.455% * 30.2980% (0.87 0.02 0.02) = 9.215% HA LYS+ 81 - HN THR 46 14.00 +/- 0.32 8.857% * 34.8510% (1.00 0.02 0.02) = 8.980% Reference assignment not found: HA LEU 43 - HN THR 46 Distance limit 5.50 A violated in 20 structures by 4.15 A, eliminated. Peak unassigned. Peak 1172 (9.28, 8.02, 117.84 ppm): 2 chemical-shift based assignments, quality = 0.869, support = 0.237, residual support = 0.232: HN LEU 23 - HN SER 27 2.70 +/- 0.74 98.601% * 95.6235% (0.87 0.24 0.23) = 99.935% kept HN ILE 29 - HN SER 27 6.58 +/- 0.62 1.399% * 4.3765% (0.47 0.02 0.02) = 0.065% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1173 (5.97, 9.28, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.422, support = 1.26, residual support = 1.26: * HA ASP- 28 - HN LEU 23 5.10 +/- 0.24 100.000% *100.0000% (0.42 1.26 1.26) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1174 (5.18, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 0.02, residual support = 0.02: HA ARG+ 22 - HN ILE 29 6.21 +/- 0.13 100.000% *100.0000% (0.72 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 0.71 A, eliminated. Peak unassigned. 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 = 0.498, support = 1.92, residual support = 3.4: * HN GLU- 64 - HN VAL 62 5.09 +/- 0.56 32.324% * 79.5900% (0.77 2.96 5.22) = 65.066% kept HN THR 61 - HN VAL 62 4.42 +/- 0.03 67.676% * 20.4100% (0.14 4.24 31.68) = 34.934% Distance limit 5.50 A violated in 5 structures by 0.06 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) Peak 1180 (3.43, 8.24, 118.99 ppm): 8 chemical-shift based assignments, quality = 0.175, support = 4.73, residual support = 28.1: * O HA VAL 80 - HN LYS+ 81 3.52 +/- 0.01 98.218% * 92.9185% (0.17 4.73 28.12) = 99.991% kept HA VAL 40 - HN LYS+ 81 6.97 +/- 0.38 1.738% * 0.4416% (0.20 0.02 0.02) = 0.008% HA ILE 48 - HN THR 106 16.51 +/- 2.12 0.012% * 1.6353% (0.73 0.02 0.02) = 0.000% HA VAL 62 - HN THR 106 15.68 +/- 1.42 0.015% * 1.1183% (0.50 0.02 0.02) = 0.000% HA VAL 62 - HN LYS+ 81 16.28 +/- 0.63 0.010% * 1.2831% (0.57 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 81 18.50 +/- 0.29 0.005% * 1.8762% (0.84 0.02 0.02) = 0.000% HA VAL 40 - HN THR 106 24.08 +/- 1.39 0.001% * 0.3849% (0.17 0.02 0.02) = 0.000% HA VAL 80 - HN THR 106 28.79 +/- 1.64 0.000% * 0.3421% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.734, support = 3.61, residual support = 29.4: HB3 ASP- 82 - HN LYS+ 81 4.72 +/- 0.17 54.488% * 97.4144% (0.74 3.63 29.55) = 99.493% kept HB3 ASP- 36 - HN LYS+ 81 4.91 +/- 0.51 45.510% * 0.5939% (0.82 0.02 0.02) = 0.507% HE2 LYS+ 120 - HN THR 106 38.28 +/- 8.78 0.001% * 0.4684% (0.64 0.02 0.02) = 0.000% HB3 ASP- 82 - HN THR 106 32.13 +/- 1.98 0.001% * 0.4684% (0.64 0.02 0.02) = 0.000% HB3 ASP- 36 - HN THR 106 34.88 +/- 1.62 0.000% * 0.5176% (0.71 0.02 0.02) = 0.000% HE2 LYS+ 120 - HN LYS+ 81 56.07 +/-14.82 0.000% * 0.5374% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1182 (1.35, 8.24, 118.79 ppm): 21 chemical-shift based assignments, quality = 0.836, support = 4.89, residual support = 76.0: * HG3 LYS+ 81 - HN LYS+ 81 3.08 +/- 0.64 87.386% * 97.6046% (0.84 4.89 76.04) = 99.988% kept QG2 THR 39 - HN LYS+ 81 4.53 +/- 0.27 11.822% * 0.0835% (0.17 0.02 0.02) = 0.012% HG2 LYS+ 78 - HN LYS+ 81 8.32 +/- 0.68 0.407% * 0.1440% (0.30 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN LYS+ 81 14.23 +/- 0.39 0.014% * 0.2900% (0.61 0.02 0.02) = 0.000% HB3 LEU 17 - HN LYS+ 81 15.57 +/- 0.48 0.009% * 0.3662% (0.77 0.02 0.02) = 0.000% QG2 THR 39 - HN GLU- 45 8.43 +/- 0.11 0.314% * 0.0055% (0.01 0.02 0.02) = 0.000% QB ALA 11 - HN LYS+ 81 18.50 +/- 1.70 0.003% * 0.2731% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN LYS+ 81 18.43 +/- 0.63 0.003% * 0.0835% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 45 14.83 +/- 1.13 0.008% * 0.0265% (0.06 0.02 0.02) = 0.000% HB3 LEU 17 - HN GLU- 45 16.02 +/- 0.42 0.007% * 0.0243% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLU- 45 15.77 +/- 0.35 0.008% * 0.0192% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN GLU- 45 15.80 +/- 1.03 0.010% * 0.0095% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 106 27.66 +/- 1.78 0.000% * 0.1850% (0.39 0.02 0.02) = 0.000% QB ALA 11 - HN GLU- 45 19.10 +/- 1.00 0.002% * 0.0181% (0.04 0.02 0.02) = 0.000% QB ALA 11 - HN THR 106 29.07 +/- 2.26 0.000% * 0.1743% (0.36 0.02 0.02) = 0.000% QG2 THR 39 - HN THR 106 23.87 +/- 1.37 0.001% * 0.0533% (0.11 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN GLU- 45 16.49 +/- 0.67 0.006% * 0.0055% (0.01 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN THR 106 23.81 +/- 1.86 0.001% * 0.0533% (0.11 0.02 0.02) = 0.000% HB3 LEU 17 - HN THR 106 30.44 +/- 1.38 0.000% * 0.2337% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN THR 106 33.06 +/- 2.27 0.000% * 0.2548% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN THR 106 29.94 +/- 2.50 0.000% * 0.0919% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1183 (1.28, 8.24, 118.79 ppm): 18 chemical-shift based assignments, quality = 0.876, support = 5.56, residual support = 76.0: * HG2 LYS+ 81 - HN LYS+ 81 2.94 +/- 0.61 98.598% * 97.4659% (0.88 5.56 76.04) = 99.998% kept QB ALA 103 - HN THR 106 7.05 +/- 0.45 0.879% * 0.1011% (0.25 0.02 0.02) = 0.001% HB3 LEU 74 - HN LYS+ 81 8.71 +/- 0.64 0.234% * 0.3169% (0.79 0.02 0.02) = 0.001% HG13 ILE 101 - HN THR 106 12.74 +/- 1.15 0.027% * 0.2255% (0.56 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LYS+ 81 14.12 +/- 0.41 0.015% * 0.2566% (0.64 0.02 0.02) = 0.000% HB3 LEU 74 - HN GLU- 45 9.93 +/- 0.35 0.124% * 0.0210% (0.05 0.02 0.02) = 0.000% HG13 ILE 101 - HN GLU- 45 11.38 +/- 0.33 0.056% * 0.0234% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN THR 106 19.13 +/- 2.60 0.003% * 0.1638% (0.41 0.02 0.02) = 0.000% HG13 ILE 101 - HN LYS+ 81 21.26 +/- 0.34 0.001% * 0.3534% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN GLU- 45 13.45 +/- 0.35 0.019% * 0.0170% (0.04 0.02 0.02) = 0.000% QB ALA 103 - HN GLU- 45 12.73 +/- 0.82 0.025% * 0.0105% (0.03 0.02 0.02) = 0.000% HB3 LEU 74 - HN THR 106 23.92 +/- 1.99 0.001% * 0.2022% (0.51 0.02 0.02) = 0.000% QB ALA 103 - HN LYS+ 81 21.04 +/- 0.94 0.001% * 0.1584% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN GLU- 45 15.10 +/- 0.80 0.007% * 0.0232% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN LYS+ 81 24.50 +/- 1.38 0.001% * 0.2566% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN GLU- 45 16.36 +/- 0.58 0.007% * 0.0170% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN THR 106 29.23 +/- 1.50 0.000% * 0.1638% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN THR 106 33.11 +/- 1.84 0.000% * 0.2235% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.08, residual support = 4.0: * O HA SER 88 - HN ASN 89 3.09 +/- 0.56 97.758% * 89.4468% (0.67 2.08 4.00) = 99.975% kept HA ALA 91 - HN ASN 89 7.00 +/- 0.85 2.105% * 1.0044% (0.79 0.02 0.02) = 0.024% HA SER 27 - HN GLU- 12 12.50 +/- 1.99 0.043% * 0.1816% (0.14 0.02 0.02) = 0.000% HA THR 95 - HN ASN 89 14.06 +/- 1.22 0.018% * 0.3488% (0.27 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 89 18.57 +/- 1.17 0.003% * 1.2296% (0.96 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 12 15.99 +/- 2.59 0.014% * 0.1507% (0.12 0.02 0.02) = 0.000% HA2 GLY 26 - HN GLU- 12 15.53 +/- 2.04 0.012% * 0.1507% (0.12 0.02 0.02) = 0.000% HA SER 88 - HN GLU- 12 16.25 +/- 2.31 0.011% * 0.1293% (0.10 0.02 0.02) = 0.000% HA SER 27 - HN ASN 89 22.23 +/- 1.97 0.001% * 1.2106% (0.95 0.02 0.02) = 0.000% HA TRP 51 - HN GLU- 12 16.81 +/- 1.86 0.007% * 0.1878% (0.15 0.02 0.02) = 0.000% HA THR 95 - HN GLU- 12 16.23 +/- 2.15 0.024% * 0.0523% (0.04 0.02 0.02) = 0.000% HA TRP 51 - HN ASN 89 23.48 +/- 1.76 0.001% * 1.2516% (0.98 0.02 0.02) = 0.000% HA2 GLY 26 - HN ASN 89 24.92 +/- 1.91 0.001% * 1.0044% (0.79 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASN 89 32.17 +/- 1.56 0.000% * 1.2544% (0.98 0.02 0.02) = 0.000% HB THR 61 - HN ASN 89 32.13 +/- 1.31 0.000% * 1.1250% (0.88 0.02 0.02) = 0.000% HA ALA 37 - HN GLU- 12 26.25 +/- 1.31 0.000% * 0.1845% (0.14 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLU- 12 27.51 +/- 1.70 0.000% * 0.1882% (0.15 0.02 0.02) = 0.000% HA ASN 57 - HN ASN 89 32.04 +/- 2.82 0.000% * 0.3872% (0.30 0.02 0.02) = 0.000% HA ASN 57 - HN GLU- 12 24.19 +/- 2.83 0.001% * 0.0581% (0.05 0.02 0.02) = 0.000% HB THR 61 - HN GLU- 12 30.13 +/- 1.45 0.000% * 0.1688% (0.13 0.02 0.02) = 0.000% HA PRO 104 - HN ASN 89 38.37 +/- 2.12 0.000% * 0.2482% (0.19 0.02 0.02) = 0.000% HA PRO 104 - HN GLU- 12 32.69 +/- 1.94 0.000% * 0.0372% (0.03 0.02 0.02) = 0.000% Distance limit 5.43 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 = 0.0605, support = 6.13, residual support = 122.8: O HA ILE 19 - HN ILE 19 2.88 +/- 0.01 84.820% * 97.6486% (0.06 6.13 122.83) = 99.943% kept HA ALA 33 - HN ILE 19 3.97 +/- 0.08 12.448% * 0.2805% (0.05 0.02 7.96) = 0.042% HA ILE 19 - HN LEU 17 6.32 +/- 0.27 0.782% * 0.9206% (0.18 0.02 20.79) = 0.009% HA ILE 19 - HN THR 96 5.65 +/- 0.51 1.738% * 0.1803% (0.03 0.02 0.02) = 0.004% HA ALA 33 - HN LEU 17 7.94 +/- 0.24 0.195% * 0.8111% (0.15 0.02 0.02) = 0.002% HA ALA 33 - HN THR 96 11.90 +/- 0.56 0.018% * 0.1589% (0.03 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1189 (4.36, 8.96, 124.53 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA SER 27 - HN LEU 17 9.65 +/- 0.29 29.492% * 7.5254% (0.69 0.02 0.02) = 44.494% HA2 GLY 26 - HN LEU 17 12.51 +/- 0.67 6.495% * 10.9312% (1.00 0.02 0.02) = 14.233% HA TRP 51 - HN LEU 17 12.12 +/- 0.25 7.387% * 9.5031% (0.87 0.02 0.02) = 14.074% HA SER 88 - HN ILE 19 11.36 +/- 1.84 14.998% * 1.3416% (0.12 0.02 0.02) = 4.034% HA SER 88 - HN LEU 17 13.40 +/- 2.01 5.362% * 3.7370% (0.34 0.02 0.02) = 4.017% HA TRP 51 - HN ILE 19 12.71 +/- 0.21 5.624% * 3.4118% (0.31 0.02 0.02) = 3.847% HA ALA 91 - HN LEU 17 14.16 +/- 0.78 3.098% * 4.9117% (0.45 0.02 0.02) = 3.051% HA SER 27 - HN ILE 19 13.04 +/- 0.17 4.788% * 2.7017% (0.25 0.02 0.02) = 2.593% HA2 GLY 26 - HN ILE 19 15.23 +/- 0.89 2.033% * 3.9245% (0.36 0.02 0.02) = 1.599% HA ALA 91 - HN ILE 19 13.62 +/- 0.60 3.832% * 1.7634% (0.16 0.02 0.02) = 1.355% HA ALA 37 - HN ILE 19 14.78 +/- 0.19 2.261% * 2.8561% (0.26 0.02 0.02) = 1.294% HA SER 27 - HN THR 96 13.41 +/- 0.56 4.180% * 1.4269% (0.13 0.02 0.02) = 1.196% HA2 GLY 26 - HN THR 96 14.53 +/- 0.80 2.633% * 2.0727% (0.19 0.02 0.02) = 1.094% HA ALA 37 - HN LEU 17 19.84 +/- 0.33 0.388% * 7.9553% (0.72 0.02 0.02) = 0.619% HA ALA 91 - HN THR 96 14.10 +/- 0.24 3.021% * 0.9313% (0.08 0.02 0.02) = 0.564% HA TRP 51 - HN THR 96 16.42 +/- 0.25 1.209% * 1.8019% (0.16 0.02 0.02) = 0.437% HA LYS+ 60 - HN LEU 17 22.22 +/- 0.45 0.196% * 9.1508% (0.83 0.02 0.02) = 0.359% HB THR 61 - HN LEU 17 23.88 +/- 0.43 0.128% * 10.8585% (0.99 0.02 0.02) = 0.278% HA SER 88 - HN THR 96 16.04 +/- 1.38 1.508% * 0.7086% (0.06 0.02 0.02) = 0.214% HB THR 61 - HN ILE 19 21.50 +/- 0.44 0.242% * 3.8984% (0.36 0.02 0.02) = 0.189% HA LYS+ 60 - HN ILE 19 21.11 +/- 0.29 0.267% * 3.2853% (0.30 0.02 0.02) = 0.176% HA ALA 37 - HN THR 96 18.71 +/- 0.76 0.574% * 1.5085% (0.14 0.02 0.02) = 0.174% HB THR 61 - HN THR 96 23.44 +/- 0.66 0.145% * 2.0590% (0.19 0.02 0.02) = 0.060% HA LYS+ 60 - HN THR 96 23.46 +/- 0.36 0.141% * 1.7351% (0.16 0.02 0.02) = 0.049% 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 = 0.254, support = 4.23, residual support = 49.0: HB2 ARG+ 22 - HN VAL 99 4.39 +/- 0.71 95.749% * 95.8906% (0.25 4.23 49.00) = 99.964% kept HB3 LYS+ 20 - HN VAL 99 7.89 +/- 0.23 3.946% * 0.7730% (0.43 0.02 0.02) = 0.033% HB3 LEU 17 - HN VAL 99 13.97 +/- 0.27 0.124% * 1.0669% (0.60 0.02 0.02) = 0.001% QB ALA 11 - HN VAL 99 15.49 +/- 1.77 0.102% * 0.7152% (0.40 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN VAL 99 15.75 +/- 0.58 0.063% * 0.3271% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN VAL 99 19.54 +/- 0.65 0.016% * 1.2272% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1192 (1.21, 8.30, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.792, support = 4.22, residual support = 48.9: HB3 ARG+ 22 - HN VAL 99 4.01 +/- 0.71 61.859% * 99.1612% (0.79 4.23 49.00) = 99.778% kept * HG12 ILE 100 - HN VAL 99 4.70 +/- 1.27 36.524% * 0.3529% (0.60 0.02 15.83) = 0.210% HB2 LEU 67 - HN VAL 99 7.61 +/- 0.56 1.616% * 0.4859% (0.82 0.02 0.75) = 0.013% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1195 (4.76, 8.25, 118.98 ppm): 2 chemical-shift based assignments, quality = 0.317, support = 0.0186, residual support = 0.0186: HA ASN 15 - HN LYS+ 81 21.24 +/- 0.90 95.235% * 39.6813% (0.34 0.02 0.02) = 92.932% kept HA ASN 15 - HN THR 106 35.33 +/- 1.45 4.765% * 60.3187% (0.52 0.02 0.02) = 7.068% Distance limit 5.50 A violated in 20 structures by 15.74 A, eliminated. Peak unassigned. Peak 1196 (1.38, 8.34, 121.70 ppm): 24 chemical-shift based assignments, quality = 0.0306, support = 2.45, residual support = 9.6: HG13 ILE 100 - HN VAL 99 5.64 +/- 0.39 43.496% * 41.5234% (0.05 4.04 15.83) = 60.674% kept HG13 ILE 68 - HN VAL 99 6.13 +/- 0.52 28.418% * 40.9690% (0.13 1.50 0.57) = 39.112% HG LEU 67 - HN VAL 99 6.49 +/- 0.51 19.058% * 0.1867% (0.05 0.02 0.75) = 0.120% HB3 LYS+ 20 - HN VAL 99 7.89 +/- 0.23 5.560% * 0.2665% (0.07 0.02 0.02) = 0.050% HD3 LYS+ 20 - HN VAL 99 9.04 +/- 0.87 2.795% * 0.3975% (0.10 0.02 0.02) = 0.037% QG2 THR 39 - HN VAL 99 15.52 +/- 0.21 0.095% * 0.5283% (0.13 0.02 0.02) = 0.002% HG2 LYS+ 78 - HN VAL 99 15.75 +/- 0.58 0.089% * 0.4573% (0.11 0.02 0.02) = 0.001% QB ALA 11 - HN VAL 99 15.49 +/- 1.77 0.122% * 0.2880% (0.07 0.02 0.02) = 0.001% HB3 LEU 17 - HN VAL 99 13.97 +/- 0.27 0.179% * 0.1690% (0.04 0.02 0.02) = 0.001% QB ALA 93 - HN VAL 99 15.53 +/- 0.17 0.094% * 0.2055% (0.05 0.02 0.02) = 0.001% HG13 ILE 68 - HN GLU- 109 26.72 +/- 3.21 0.007% * 2.3192% (0.57 0.02 0.02) = 0.001% HG13 ILE 100 - HN GLU- 109 24.23 +/- 3.19 0.017% * 0.8724% (0.21 0.02 0.02) = 0.000% QG2 THR 39 - HN GLU- 109 29.14 +/- 2.13 0.002% * 2.2432% (0.55 0.02 0.02) = 0.000% QB ALA 37 - HN VAL 99 18.66 +/- 0.20 0.031% * 0.1083% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN VAL 99 19.54 +/- 0.65 0.024% * 0.1219% (0.03 0.02 0.02) = 0.000% HG LEU 67 - HN GLU- 109 27.73 +/- 2.44 0.004% * 0.7929% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN GLU- 109 32.74 +/- 3.46 0.001% * 1.6878% (0.41 0.02 0.02) = 0.000% QB ALA 11 - HN GLU- 109 31.39 +/- 3.87 0.002% * 1.2229% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLU- 109 32.88 +/- 3.27 0.001% * 1.1314% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN GLU- 109 37.09 +/- 3.25 0.001% * 1.9415% (0.48 0.02 0.02) = 0.000% HB3 LEU 17 - HN GLU- 109 34.18 +/- 3.56 0.001% * 0.7174% (0.18 0.02 0.02) = 0.000% QB ALA 37 - HN GLU- 109 31.83 +/- 2.69 0.001% * 0.4600% (0.11 0.02 0.02) = 0.000% QB ALA 93 - HN GLU- 109 35.94 +/- 2.86 0.001% * 0.8724% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 109 39.39 +/- 3.00 0.000% * 0.5175% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 10 structures by 0.22 A, eliminated. Peak unassigned. Peak 1197 (4.78, 8.06, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 1.0, residual support = 5.61: O HA ASN 15 - HN ASN 15 2.38 +/- 0.28 99.999% * 96.6692% (0.99 1.00 5.61) = 100.000% kept HA LEU 23 - HN ASN 15 18.35 +/- 0.90 0.001% * 0.7321% (0.37 0.02 0.02) = 0.000% HA LEU 23 - HN MET 118 39.76 +/- 9.71 0.000% * 0.7138% (0.37 0.02 0.02) = 0.000% HA ASN 15 - HN MET 118 49.19 +/-10.80 0.000% * 1.8850% (0.97 0.02 0.02) = 0.000% Reference assignment not found: HA MET 118 - HN MET 118 Distance limit 5.18 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 = 0.0769, support = 0.889, residual support = 2.56: O HA MET 118 - HN MET 118 2.62 +/- 0.22 76.397% * 19.7896% (0.15 1.74 5.00) = 51.185% kept O HA HIS+ 14 - HN ASN 15 3.27 +/- 0.20 22.783% * 63.2550% (0.83 1.00 0.54) = 48.790% HA PRO 116 - HN MET 118 5.73 +/- 0.74 0.813% * 0.8956% (0.59 0.02 0.02) = 0.025% HA PRO 112 - HN MET 118 16.65 +/- 1.47 0.002% * 0.7769% (0.51 0.02 0.02) = 0.000% HA THR 95 - HN ASN 15 15.11 +/- 1.35 0.003% * 0.3777% (0.25 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 118 19.26 +/- 2.13 0.001% * 1.1824% (0.78 0.02 0.02) = 0.000% HA PRO 86 - HN ASN 15 18.12 +/- 1.28 0.001% * 1.0404% (0.69 0.02 0.02) = 0.000% HB THR 24 - HN ASN 15 22.28 +/- 1.10 0.000% * 1.1575% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASN 15 25.55 +/- 0.58 0.000% * 1.4846% (0.98 0.02 0.02) = 0.000% HB THR 24 - HN MET 118 37.80 +/- 9.90 0.000% * 1.1285% (0.74 0.02 0.02) = 0.000% HA LYS+ 66 - HN MET 118 41.12 +/- 9.83 0.000% * 1.4474% (0.95 0.02 0.02) = 0.000% HA PRO 104 - HN MET 118 33.25 +/- 7.90 0.000% * 0.5037% (0.33 0.02 0.02) = 0.000% HA ASN 57 - HN ASN 15 24.82 +/- 1.93 0.000% * 0.3372% (0.22 0.02 0.02) = 0.000% HA ASN 57 - HN MET 118 33.15 +/- 6.70 0.000% * 0.3288% (0.22 0.02 0.02) = 0.000% HA HIS+ 14 - HN MET 118 50.94 +/-11.53 0.000% * 1.2334% (0.81 0.02 0.02) = 0.000% HA PRO 104 - HN ASN 15 32.94 +/- 1.27 0.000% * 0.5166% (0.34 0.02 0.02) = 0.000% HA LYS+ 111 - HN ASN 15 41.47 +/- 4.72 0.000% * 1.2128% (0.80 0.02 0.02) = 0.000% HA PRO 116 - HN ASN 15 47.41 +/- 9.21 0.000% * 0.9187% (0.61 0.02 0.02) = 0.000% HA PRO 112 - HN ASN 15 42.76 +/- 5.97 0.000% * 0.7969% (0.53 0.02 0.02) = 0.000% HA THR 95 - HN MET 118 50.62 +/-11.14 0.000% * 0.3682% (0.24 0.02 0.02) = 0.000% HA MET 118 - HN ASN 15 50.31 +/-11.33 0.000% * 0.2337% (0.15 0.02 0.02) = 0.000% HA PRO 86 - HN MET 118 55.55 +/-10.03 0.000% * 1.0143% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1199 (4.20, 8.06, 119.92 ppm): 12 chemical-shift based assignments, quality = 0.448, support = 1.32, residual support = 5.32: HA GLU- 12 - HN ASN 15 3.79 +/- 0.42 99.986% * 83.4895% (0.45 1.32 5.32) = 100.000% kept HA ASP- 82 - HN ASN 15 21.91 +/- 1.10 0.003% * 2.5281% (0.90 0.02 0.02) = 0.000% HB3 SER 49 - HN ASN 15 21.64 +/- 1.20 0.004% * 2.1190% (0.75 0.02 0.02) = 0.000% HA VAL 65 - HN ASN 15 24.90 +/- 0.65 0.002% * 1.3721% (0.49 0.02 0.02) = 0.000% HA VAL 73 - HN ASN 15 25.43 +/- 1.02 0.001% * 1.1589% (0.41 0.02 0.02) = 0.000% HA GLU- 109 - HN MET 118 24.32 +/- 3.30 0.003% * 0.5439% (0.19 0.02 0.02) = 0.000% HA VAL 73 - HN MET 118 45.99 +/-11.76 0.001% * 1.1299% (0.40 0.02 0.02) = 0.000% HA VAL 65 - HN MET 118 38.30 +/- 8.58 0.000% * 1.3378% (0.47 0.02 0.02) = 0.000% HB3 SER 49 - HN MET 118 37.82 +/- 6.83 0.000% * 2.0659% (0.73 0.02 0.02) = 0.000% HA GLU- 12 - HN MET 118 49.66 +/-11.59 0.000% * 1.2322% (0.44 0.02 0.02) = 0.000% HA ASP- 82 - HN MET 118 54.33 +/-11.05 0.000% * 2.4648% (0.87 0.02 0.02) = 0.000% HA GLU- 109 - HN ASN 15 39.38 +/- 3.19 0.000% * 0.5579% (0.20 0.02 0.02) = 0.000% Reference assignment not found: HA LYS+ 117 - HN MET 118 Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1200 (2.00, 8.06, 119.92 ppm): 34 chemical-shift based assignments, quality = 0.777, support = 1.73, residual support = 4.98: * O HB3 MET 118 - HN MET 118 3.07 +/- 0.54 74.877% * 82.6045% (0.78 1.74 5.00) = 99.657% kept HB2 HIS+ 14 - HN ASN 15 3.97 +/- 0.36 19.794% * 0.9755% (0.80 0.02 0.54) = 0.311% HG2 PRO 116 - HN MET 118 6.22 +/- 0.80 1.857% * 0.5325% (0.44 0.02 0.02) = 0.016% HB3 PRO 31 - HN ASN 15 7.27 +/- 1.56 1.674% * 0.3038% (0.25 0.02 0.02) = 0.008% HB3 GLU- 10 - HN ASN 15 6.66 +/- 1.19 1.728% * 0.2411% (0.20 0.02 0.02) = 0.007% HB2 GLU- 18 - HN ASN 15 12.30 +/- 1.04 0.020% * 0.8368% (0.69 0.02 0.02) = 0.000% HG2 PRO 112 - HN MET 118 16.90 +/- 2.41 0.024% * 0.6303% (0.52 0.02 0.02) = 0.000% HG3 PRO 112 - HN MET 118 17.87 +/- 2.33 0.013% * 0.8625% (0.71 0.02 0.02) = 0.000% HB3 GLU- 107 - HN MET 118 29.16 +/- 6.11 0.003% * 0.4883% (0.40 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASN 15 16.27 +/- 1.61 0.005% * 0.1649% (0.14 0.02 0.02) = 0.000% HB2 PRO 86 - HN ASN 15 19.98 +/- 1.41 0.001% * 0.6897% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN MET 118 27.02 +/- 4.53 0.001% * 0.9077% (0.74 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ASN 15 21.86 +/- 2.06 0.001% * 0.4572% (0.37 0.02 0.02) = 0.000% HB VAL 73 - HN MET 118 45.87 +/-12.07 0.001% * 0.2644% (0.22 0.02 0.02) = 0.000% HB3 GLU- 56 - HN MET 118 33.81 +/- 8.79 0.000% * 0.4458% (0.37 0.02 0.02) = 0.000% HG3 PRO 104 - HN MET 118 34.74 +/- 7.11 0.000% * 0.3302% (0.27 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 15 26.62 +/- 0.71 0.000% * 0.2851% (0.23 0.02 0.02) = 0.000% HB VAL 73 - HN ASN 15 27.76 +/- 0.94 0.000% * 0.2712% (0.22 0.02 0.02) = 0.000% HB3 GLU- 54 - HN MET 118 37.94 +/- 9.94 0.000% * 0.1607% (0.13 0.02 0.02) = 0.000% HB3 GLU- 75 - HN MET 118 45.05 +/-10.48 0.000% * 0.2779% (0.23 0.02 0.02) = 0.000% HB3 GLU- 64 - HN ASN 15 28.60 +/- 0.92 0.000% * 0.2411% (0.20 0.02 0.02) = 0.000% HB3 GLU- 64 - HN MET 118 36.02 +/- 7.40 0.000% * 0.2350% (0.19 0.02 0.02) = 0.000% HB3 MET 118 - HN ASN 15 51.07 +/-12.13 0.000% * 0.9755% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN ASN 15 39.25 +/- 3.37 0.000% * 0.9310% (0.76 0.02 0.02) = 0.000% HG3 PRO 112 - HN ASN 15 42.64 +/- 6.26 0.000% * 0.8846% (0.73 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN MET 118 50.93 +/-11.12 0.000% * 0.9510% (0.78 0.02 0.02) = 0.000% HG3 PRO 104 - HN ASN 15 34.91 +/- 1.82 0.000% * 0.3387% (0.28 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 15 42.71 +/- 6.15 0.000% * 0.6465% (0.53 0.02 0.02) = 0.000% HB3 GLU- 107 - HN ASN 15 38.08 +/- 2.41 0.000% * 0.5008% (0.41 0.02 0.02) = 0.000% HG2 PRO 116 - HN ASN 15 47.22 +/-10.11 0.000% * 0.5462% (0.45 0.02 0.02) = 0.000% HB2 GLU- 18 - HN MET 118 50.18 +/- 9.93 0.000% * 0.8158% (0.67 0.02 0.02) = 0.000% HB3 GLU- 10 - HN MET 118 46.24 +/-10.08 0.000% * 0.2350% (0.19 0.02 0.02) = 0.000% HB3 PRO 31 - HN MET 118 47.36 +/- 9.68 0.000% * 0.2962% (0.24 0.02 0.02) = 0.000% HB2 PRO 86 - HN MET 118 56.95 +/-10.55 0.000% * 0.6724% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1201 (1.81, 8.06, 119.92 ppm): 20 chemical-shift based assignments, quality = 0.669, support = 1.63, residual support = 1.63: HD3 LYS+ 117 - HN MET 118 4.87 +/- 0.36 95.474% * 83.1752% (0.67 1.63 1.63) = 99.968% kept HG2 PRO 31 - HN ASN 15 9.28 +/- 1.78 4.245% * 0.5705% (0.37 0.02 0.02) = 0.030% HG3 ARG+ 53 - HN ASN 15 14.93 +/- 2.24 0.215% * 0.3384% (0.22 0.02 0.02) = 0.001% HB2 GLU- 109 - HN MET 118 24.39 +/- 3.36 0.011% * 1.4020% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN MET 118 25.91 +/- 4.06 0.012% * 1.1326% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN MET 118 26.61 +/- 4.15 0.012% * 1.0762% (0.71 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN MET 118 51.55 +/-13.18 0.005% * 1.2856% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN ASN 15 28.17 +/- 1.34 0.003% * 1.3186% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN MET 118 37.57 +/- 8.40 0.003% * 1.1326% (0.74 0.02 0.02) = 0.000% HB2 PRO 59 - HN ASN 15 25.19 +/- 0.98 0.006% * 0.3790% (0.25 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN MET 118 38.03 +/- 9.63 0.005% * 0.3300% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ASN 15 32.19 +/- 0.65 0.001% * 1.1617% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN MET 118 38.52 +/- 8.66 0.003% * 0.5055% (0.33 0.02 0.02) = 0.000% HB2 GLU- 109 - HN ASN 15 38.84 +/- 3.44 0.000% * 1.4380% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ASN 15 32.14 +/- 0.88 0.001% * 0.5185% (0.34 0.02 0.02) = 0.000% HB2 PRO 59 - HN MET 118 36.12 +/- 7.23 0.002% * 0.3696% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ASN 15 39.41 +/- 3.38 0.000% * 1.1617% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN ASN 15 39.59 +/- 3.61 0.000% * 1.1038% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN ASN 15 49.05 +/-10.18 0.000% * 1.0442% (0.69 0.02 0.02) = 0.000% HG2 PRO 31 - HN MET 118 46.04 +/- 9.39 0.001% * 0.5562% (0.37 0.02 0.02) = 0.000% Reference assignment not found: HB3 LYS+ 117 - HN MET 118 Distance limit 5.50 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 = 0.965, support = 1.74, residual support = 5.0: * O HB2 MET 118 - HN MET 118 2.59 +/- 0.59 94.548% * 82.6406% (0.97 1.74 5.00) = 99.962% kept HG2 GLN 16 - HN ASN 15 5.45 +/- 0.92 4.884% * 0.5574% (0.57 0.02 0.02) = 0.035% HB3 LYS+ 120 - HN MET 118 6.96 +/- 0.67 0.555% * 0.3946% (0.40 0.02 0.02) = 0.003% HG2 PRO 112 - HN MET 118 16.90 +/- 2.41 0.004% * 0.7881% (0.80 0.02 0.02) = 0.000% HB VAL 87 - HN ASN 15 17.41 +/- 1.90 0.004% * 0.4048% (0.41 0.02 0.02) = 0.000% HB VAL 125 - HN MET 118 20.87 +/- 1.86 0.001% * 0.8862% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN MET 118 21.79 +/- 2.14 0.001% * 0.8327% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN MET 118 21.87 +/- 2.13 0.001% * 0.7687% (0.78 0.02 0.02) = 0.000% HB3 LEU 43 - HN ASN 15 19.83 +/- 0.74 0.001% * 0.6370% (0.65 0.02 0.02) = 0.000% HB2 GLU- 56 - HN MET 118 33.88 +/- 8.78 0.001% * 0.3603% (0.37 0.02 0.02) = 0.000% HB VAL 65 - HN ASN 15 24.54 +/- 0.75 0.000% * 0.9651% (0.98 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 15 26.62 +/- 0.71 0.000% * 0.9845% (1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HN ASN 15 22.15 +/- 1.90 0.000% * 0.3695% (0.37 0.02 0.02) = 0.000% HB ILE 101 - HN ASN 15 24.50 +/- 0.85 0.000% * 0.2455% (0.25 0.02 0.02) = 0.000% HB2 MET 118 - HN ASN 15 50.25 +/-11.91 0.000% * 0.9759% (0.99 0.02 0.02) = 0.000% HG2 GLN 16 - HN MET 118 48.15 +/-10.56 0.000% * 0.5435% (0.55 0.02 0.02) = 0.000% HB VAL 105 - HN MET 118 31.01 +/- 7.48 0.000% * 0.1900% (0.19 0.02 0.02) = 0.000% HB VAL 65 - HN MET 118 38.22 +/- 8.05 0.000% * 0.9409% (0.95 0.02 0.02) = 0.000% HB ILE 101 - HN MET 118 36.56 +/- 8.36 0.000% * 0.2394% (0.24 0.02 0.02) = 0.000% HB3 GLU- 75 - HN MET 118 45.05 +/-10.48 0.000% * 0.9598% (0.97 0.02 0.02) = 0.000% HB VAL 62 - HN ASN 15 28.11 +/- 1.17 0.000% * 0.1724% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN ASN 15 53.66 +/-13.81 0.000% * 0.4048% (0.41 0.02 0.02) = 0.000% HB3 LEU 43 - HN MET 118 43.70 +/- 9.05 0.000% * 0.6210% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASN 15 41.21 +/- 4.66 0.000% * 0.8541% (0.87 0.02 0.02) = 0.000% HB VAL 125 - HN ASN 15 63.86 +/-16.14 0.000% * 0.9089% (0.92 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 15 42.71 +/- 6.15 0.000% * 0.8083% (0.82 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASN 15 42.11 +/- 5.25 0.000% * 0.7884% (0.80 0.02 0.02) = 0.000% HB VAL 105 - HN ASN 15 34.45 +/- 2.01 0.000% * 0.1949% (0.20 0.02 0.02) = 0.000% HB VAL 62 - HN MET 118 40.34 +/- 8.50 0.000% * 0.1681% (0.17 0.02 0.02) = 0.000% HB VAL 87 - HN MET 118 59.28 +/-10.35 0.000% * 0.3946% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1203 (8.26, 8.26, 120.16 ppm): 2 diagonal assignments: HN GLU- 12 - HN GLU- 12 (0.45) kept HN ASN 89 - HN ASN 89 (0.23) Peak 1204 (4.78, 8.26, 120.16 ppm): 4 chemical-shift based assignments, quality = 0.688, support = 1.27, residual support = 5.32: HA ASN 15 - HN GLU- 12 3.47 +/- 0.74 99.861% * 97.4809% (0.69 1.27 5.32) = 99.998% kept HA ASN 15 - HN ASN 89 13.42 +/- 2.16 0.128% * 1.3205% (0.59 0.02 0.02) = 0.002% HA LEU 23 - HN GLU- 12 18.39 +/- 1.74 0.010% * 0.6447% (0.29 0.02 0.02) = 0.000% HA LEU 23 - HN ASN 89 25.14 +/- 1.74 0.001% * 0.5539% (0.25 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1207 (8.49, 8.49, 124.44 ppm): 3 diagonal assignments: HN GLU- 10 - HN GLU- 10 (0.84) kept * HN GLU- 18 - HN GLU- 18 (0.67) HN GLU- 107 - HN GLU- 107 (0.04) Peak 1208 (4.82, 8.49, 124.44 ppm): 9 chemical-shift based assignments, quality = 0.8, support = 6.35, residual support = 76.4: * O HA GLU- 18 - HN GLU- 18 2.53 +/- 0.03 98.994% * 98.3557% (0.80 6.35 76.43) = 99.997% kept HA GLU- 18 - HN GLU- 10 8.12 +/- 1.98 0.998% * 0.3365% (0.87 0.02 0.02) = 0.003% HA LEU 23 - HN GLU- 10 13.92 +/- 1.76 0.005% * 0.2449% (0.63 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 18 17.05 +/- 0.33 0.001% * 0.3106% (0.80 0.02 0.02) = 0.000% HA LEU 23 - HN GLU- 18 16.33 +/- 0.18 0.001% * 0.2255% (0.58 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 10 20.85 +/- 0.83 0.000% * 0.3373% (0.87 0.02 0.02) = 0.000% HA LEU 23 - HN GLU- 107 21.12 +/- 2.27 0.000% * 0.0505% (0.13 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 107 30.12 +/- 1.71 0.000% * 0.0696% (0.18 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 107 35.69 +/- 2.27 0.000% * 0.0694% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1209 (4.38, 8.93, 124.84 ppm): 24 chemical-shift based assignments, quality = 0.301, support = 3.32, residual support = 16.8: * O HA THR 95 - HN THR 96 2.16 +/- 0.02 99.958% * 87.0654% (0.30 3.32 16.77) = 100.000% kept HA SER 27 - HN LEU 17 9.65 +/- 0.29 0.013% * 0.2145% (0.12 0.02 0.02) = 0.000% HA SER 27 - HN THR 96 13.41 +/- 0.56 0.002% * 1.3944% (0.80 0.02 0.02) = 0.000% HA ALA 91 - HN THR 96 14.10 +/- 0.24 0.001% * 1.2533% (0.72 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 96 14.53 +/- 0.80 0.001% * 0.9600% (0.55 0.02 0.02) = 0.000% HA THR 95 - HN LEU 17 9.71 +/- 0.45 0.013% * 0.0807% (0.05 0.02 0.02) = 0.000% HA SER 88 - HN THR 96 16.04 +/- 1.38 0.001% * 1.1190% (0.64 0.02 0.02) = 0.000% HA TRP 51 - HN THR 96 16.42 +/- 0.25 0.001% * 1.3487% (0.77 0.02 0.02) = 0.000% HA TRP 51 - HN LEU 17 12.12 +/- 0.25 0.003% * 0.2074% (0.12 0.02 0.02) = 0.000% HA SER 88 - HN LEU 17 13.40 +/- 2.01 0.003% * 0.1721% (0.10 0.02 0.02) = 0.000% HA2 GLY 26 - HN LEU 17 12.51 +/- 0.67 0.003% * 0.1476% (0.08 0.02 0.02) = 0.000% HA ALA 37 - HN THR 96 18.71 +/- 0.76 0.000% * 1.3975% (0.80 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 17 14.16 +/- 0.78 0.001% * 0.1928% (0.11 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 96 23.46 +/- 0.36 0.000% * 1.3698% (0.79 0.02 0.02) = 0.000% HB THR 61 - HN THR 96 23.44 +/- 0.66 0.000% * 1.1190% (0.64 0.02 0.02) = 0.000% HA ASN 57 - HN THR 96 23.29 +/- 0.99 0.000% * 0.5745% (0.33 0.02 0.02) = 0.000% HA ALA 37 - HN LEU 17 19.84 +/- 0.33 0.000% * 0.2149% (0.12 0.02 0.02) = 0.000% HA LYS+ 60 - HN LEU 17 22.22 +/- 0.45 0.000% * 0.2107% (0.12 0.02 0.02) = 0.000% HA ASN 57 - HN LEU 17 20.44 +/- 1.30 0.000% * 0.0884% (0.05 0.02 0.02) = 0.000% HA PRO 104 - HN THR 96 25.88 +/- 0.73 0.000% * 0.3886% (0.22 0.02 0.02) = 0.000% HB THR 61 - HN LEU 17 23.88 +/- 0.43 0.000% * 0.1721% (0.10 0.02 0.02) = 0.000% HA PRO 112 - HN THR 96 40.35 +/- 6.25 0.000% * 0.2156% (0.12 0.02 0.02) = 0.000% HA PRO 104 - HN LEU 17 27.42 +/- 1.47 0.000% * 0.0598% (0.03 0.02 0.02) = 0.000% HA PRO 112 - HN LEU 17 38.70 +/- 5.59 0.000% * 0.0332% (0.02 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.748, support = 2.76, residual support = 29.0: * T HN PHE 34 - HN ILE 19 4.73 +/- 0.14 30.835% * 95.1554% (0.75 2.78 29.22) = 99.360% kept T HN THR 95 - HN THR 96 4.45 +/- 0.08 44.498% * 0.2754% (0.30 0.02 16.77) = 0.415% T HN THR 95 - HN ILE 19 5.12 +/- 0.32 20.227% * 0.2823% (0.31 0.02 25.19) = 0.193% T HN THR 95 - HN LEU 17 7.32 +/- 0.44 2.408% * 0.1638% (0.18 0.02 0.02) = 0.013% HN SER 69 - HN THR 96 8.14 +/- 0.52 1.277% * 0.1671% (0.18 0.02 0.02) = 0.007% T HN PHE 34 - HN LEU 17 9.49 +/- 0.31 0.480% * 0.3975% (0.44 0.02 0.02) = 0.006% T HN PHE 34 - HN THR 96 11.70 +/- 0.62 0.140% * 0.6685% (0.73 0.02 0.02) = 0.003% HN SER 69 - HN ILE 19 13.79 +/- 0.43 0.051% * 0.1712% (0.19 0.02 0.02) = 0.000% HN VAL 62 - HN ILE 19 19.36 +/- 0.54 0.007% * 0.6627% (0.73 0.02 0.02) = 0.000% HN ILE 101 - HN THR 96 16.86 +/- 0.23 0.015% * 0.1863% (0.20 0.02 0.02) = 0.000% HN VAL 62 - HN THR 96 21.16 +/- 0.68 0.004% * 0.6466% (0.71 0.02 0.02) = 0.000% HN SER 69 - HN LEU 17 16.28 +/- 0.36 0.019% * 0.0993% (0.11 0.02 0.02) = 0.000% HN ILE 101 - HN ILE 19 18.54 +/- 0.32 0.008% * 0.1909% (0.21 0.02 0.02) = 0.000% HN VAL 62 - HN LEU 17 22.02 +/- 0.51 0.003% * 0.3845% (0.42 0.02 0.02) = 0.000% HN GLU- 56 - HN LEU 17 17.85 +/- 0.82 0.011% * 0.0993% (0.11 0.02 0.02) = 0.000% HN GLU- 56 - HN ILE 19 19.57 +/- 0.86 0.006% * 0.1712% (0.19 0.02 0.02) = 0.000% HN ILE 101 - HN LEU 17 18.79 +/- 0.26 0.008% * 0.1108% (0.12 0.02 0.02) = 0.000% HN GLU- 56 - HN THR 96 21.75 +/- 1.22 0.003% * 0.1671% (0.18 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 1 structures by 0.01 A, kept. Peak 1213 (1.70, 8.96, 124.78 ppm): 15 chemical-shift based assignments, quality = 0.382, support = 4.78, residual support = 96.0: * HG13 ILE 19 - HN ILE 19 3.14 +/- 0.55 53.465% * 73.7512% (0.49 6.11 122.83) = 78.180% kept HB2 GLN 16 - HN LEU 17 3.21 +/- 0.49 45.792% * 24.0304% (0.23 4.22 27.42) = 21.818% HB2 GLN 16 - HN ILE 19 7.71 +/- 0.63 0.274% * 0.1964% (0.40 0.02 0.02) = 0.001% HG13 ILE 19 - HN THR 96 8.72 +/- 0.57 0.127% * 0.2356% (0.48 0.02 0.02) = 0.001% HG13 ILE 19 - HN LEU 17 8.02 +/- 0.46 0.209% * 0.1401% (0.28 0.02 20.79) = 0.001% HB2 GLN 16 - HN THR 96 10.57 +/- 0.80 0.041% * 0.1916% (0.39 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 17 11.07 +/- 0.37 0.035% * 0.1734% (0.35 0.02 0.02) = 0.000% HG2 PRO 52 - HN ILE 19 13.27 +/- 0.29 0.011% * 0.2989% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ILE 19 11.92 +/- 0.60 0.025% * 0.0739% (0.15 0.02 0.02) = 0.000% HG2 PRO 52 - HN THR 96 15.83 +/- 0.58 0.004% * 0.2916% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN THR 96 13.90 +/- 0.44 0.009% * 0.0721% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ILE 19 18.84 +/- 1.05 0.001% * 0.1964% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN LEU 17 17.35 +/- 1.15 0.003% * 0.1139% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN THR 96 20.70 +/- 2.24 0.001% * 0.1916% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN LEU 17 17.09 +/- 0.60 0.003% * 0.0429% (0.09 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.37, 6.64, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.447, support = 2.0, residual support = 32.6: O T HE22 GLN 102 - HE21 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.45 2.00 32.59) = 100.000% kept Distance limit 3.45 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 = 0.273, support = 1.87, residual support = 32.6: O HG3 GLN 102 - HE22 GLN 102 2.61 +/- 0.54 99.542% * 88.0812% (0.27 1.87 32.59) = 99.997% kept HB VAL 99 - HE22 GLN 102 8.23 +/- 0.65 0.275% * 0.3465% (0.10 0.02 0.02) = 0.001% HA1 GLY 58 - HE22 GLN 102 10.31 +/- 0.91 0.066% * 1.3956% (0.40 0.02 0.02) = 0.001% HB3 PRO 104 - HE22 GLN 102 9.14 +/- 0.55 0.077% * 0.3080% (0.09 0.02 0.02) = 0.000% HG3 MET 97 - HE22 GLN 102 13.62 +/- 1.05 0.013% * 1.3956% (0.40 0.02 0.02) = 0.000% HB2 GLU- 50 - HE22 GLN 102 15.93 +/- 1.15 0.005% * 1.2461% (0.36 0.02 0.02) = 0.000% HB3 GLU- 75 - HE22 GLN 102 13.75 +/- 1.17 0.013% * 0.2180% (0.06 0.02 0.02) = 0.000% HB2 PRO 52 - HE22 GLN 102 17.00 +/- 0.73 0.003% * 0.7575% (0.22 0.02 0.02) = 0.000% HB3 GLU- 45 - HE22 GLN 102 16.42 +/- 1.25 0.004% * 0.2401% (0.07 0.02 0.02) = 0.000% HG3 GLU- 109 - HE22 GLN 102 20.12 +/- 2.78 0.001% * 0.7575% (0.22 0.02 0.02) = 0.000% HG3 MET 126 - HE22 GLN 102 57.63 +/-15.66 0.000% * 1.5018% (0.43 0.02 0.02) = 0.000% HG2 PRO 112 - HE22 GLN 102 27.01 +/- 5.36 0.000% * 1.5533% (0.45 0.02 0.02) = 0.000% HG2 MET 126 - HE22 GLN 102 57.71 +/-15.54 0.000% * 1.0689% (0.31 0.02 0.02) = 0.000% HG3 GLU- 18 - HE22 GLN 102 25.22 +/- 0.94 0.000% * 1.1300% (0.33 0.02 0.02) = 0.000% Distance limit 5.46 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 = 0.446, support = 3.62, residual support = 30.4: HB ILE 101 - HE22 GLN 102 4.56 +/- 0.12 96.078% * 96.0320% (0.45 3.62 30.40) = 99.993% kept HB VAL 65 - HE22 GLN 102 8.41 +/- 1.13 3.423% * 0.1193% (0.10 0.02 0.92) = 0.004% HB VAL 62 - HE22 GLN 102 12.82 +/- 1.40 0.268% * 0.5069% (0.43 0.02 0.02) = 0.001% HB3 GLU- 75 - HE22 GLN 102 13.75 +/- 1.17 0.148% * 0.4981% (0.42 0.02 0.02) = 0.001% HB2 GLU- 45 - HE22 GLN 102 16.68 +/- 1.11 0.044% * 0.1490% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 110 - HE22 GLN 102 23.98 +/- 3.24 0.009% * 0.3250% (0.27 0.02 0.02) = 0.000% HG2 GLN 16 - HE22 GLN 102 22.92 +/- 1.23 0.006% * 0.4806% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE22 GLN 102 24.97 +/- 3.61 0.007% * 0.3681% (0.31 0.02 0.02) = 0.000% HG2 PRO 112 - HE22 GLN 102 27.01 +/- 5.36 0.006% * 0.4064% (0.34 0.02 0.02) = 0.000% HB VAL 125 - HE22 GLN 102 53.55 +/-15.63 0.005% * 0.2820% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 120 - HE22 GLN 102 42.44 +/-12.01 0.001% * 0.5253% (0.44 0.02 0.02) = 0.000% HB2 MET 118 - HE22 GLN 102 39.16 +/- 9.61 0.001% * 0.2011% (0.17 0.02 0.02) = 0.000% HG3 PRO 86 - HE22 GLN 102 28.92 +/- 1.47 0.002% * 0.1061% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.273, support = 1.87, residual support = 32.6: O HG3 GLN 102 - HE21 GLN 102 3.50 +/- 0.44 98.630% * 88.0812% (0.27 1.87 32.59) = 99.992% kept HB VAL 99 - HE21 GLN 102 8.38 +/- 0.66 0.754% * 0.3465% (0.10 0.02 0.02) = 0.003% HA1 GLY 58 - HE21 GLN 102 10.71 +/- 0.99 0.174% * 1.3956% (0.40 0.02 0.02) = 0.003% HB3 PRO 104 - HE21 GLN 102 9.31 +/- 0.80 0.337% * 0.3080% (0.09 0.02 0.02) = 0.001% HG3 MET 97 - HE21 GLN 102 13.89 +/- 0.94 0.034% * 1.3956% (0.40 0.02 0.02) = 0.001% HB2 GLU- 50 - HE21 GLN 102 16.53 +/- 1.13 0.012% * 1.2461% (0.36 0.02 0.02) = 0.000% HB2 PRO 52 - HE21 GLN 102 17.08 +/- 0.82 0.009% * 0.7575% (0.22 0.02 0.02) = 0.000% HG3 GLU- 109 - HE21 GLN 102 20.30 +/- 2.86 0.008% * 0.7575% (0.22 0.02 0.02) = 0.000% HB3 GLU- 75 - HE21 GLN 102 14.52 +/- 1.06 0.029% * 0.2180% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - HE21 GLN 102 27.36 +/- 5.52 0.002% * 1.5533% (0.45 0.02 0.02) = 0.000% HB3 GLU- 45 - HE21 GLN 102 17.38 +/- 1.01 0.009% * 0.2401% (0.07 0.02 0.02) = 0.000% HG3 MET 126 - HE21 GLN 102 57.91 +/-15.74 0.001% * 1.5018% (0.43 0.02 0.02) = 0.000% HG2 MET 126 - HE21 GLN 102 58.00 +/-15.59 0.001% * 1.0689% (0.31 0.02 0.02) = 0.000% HG3 GLU- 18 - HE21 GLN 102 25.50 +/- 0.98 0.001% * 1.1300% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1221 (2.07, 6.64, 110.39 ppm): 13 chemical-shift based assignments, quality = 0.443, support = 3.62, residual support = 30.4: HB ILE 101 - HE21 GLN 102 4.90 +/- 0.06 97.101% * 96.0320% (0.44 3.62 30.40) = 99.994% kept HB VAL 65 - HE21 GLN 102 9.34 +/- 0.89 2.393% * 0.1193% (0.10 0.02 0.92) = 0.003% HB VAL 62 - HE21 GLN 102 13.87 +/- 1.21 0.228% * 0.5069% (0.42 0.02 0.02) = 0.001% HB3 GLU- 75 - HE21 GLN 102 14.52 +/- 1.06 0.162% * 0.4981% (0.42 0.02 0.02) = 0.001% HB2 GLU- 45 - HE21 GLN 102 17.64 +/- 0.86 0.047% * 0.1490% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 110 - HE21 GLN 102 24.16 +/- 3.58 0.016% * 0.3250% (0.27 0.02 0.02) = 0.000% HG2 GLN 16 - HE21 GLN 102 22.78 +/- 1.59 0.011% * 0.4806% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE21 GLN 102 25.12 +/- 3.94 0.013% * 0.3681% (0.31 0.02 0.02) = 0.000% HG2 PRO 112 - HE21 GLN 102 27.36 +/- 5.52 0.010% * 0.4064% (0.34 0.02 0.02) = 0.000% HB VAL 125 - HE21 GLN 102 53.82 +/-15.77 0.013% * 0.2820% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 120 - HE21 GLN 102 42.67 +/-12.10 0.002% * 0.5253% (0.44 0.02 0.02) = 0.000% HB2 MET 118 - HE21 GLN 102 39.36 +/- 9.74 0.002% * 0.2011% (0.17 0.02 0.02) = 0.000% HG3 PRO 86 - HE21 GLN 102 29.22 +/- 1.15 0.002% * 0.1061% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1222 (1.11, 6.64, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.388, support = 0.018, residual support = 0.018: QG2 THR 61 - HE21 GLN 102 12.68 +/- 0.65 85.343% * 35.1540% (0.43 0.02 0.02) = 89.868% kept QG2 THR 79 - HE21 GLN 102 18.53 +/- 0.88 9.160% * 25.0216% (0.31 0.02 0.02) = 6.866% HD3 LYS+ 111 - HE21 GLN 102 26.94 +/- 4.75 2.657% * 22.0937% (0.27 0.02 0.02) = 1.758% HG3 LYS+ 32 - HE21 GLN 102 22.52 +/- 0.87 2.840% * 17.7306% (0.22 0.02 0.02) = 1.508% Distance limit 5.50 A violated in 20 structures by 7.18 A, eliminated. Peak unassigned. Peak 1223 (1.12, 7.37, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.403, support = 0.0185, residual support = 0.0185: QG2 THR 61 - HE22 GLN 102 11.80 +/- 0.84 86.439% * 29.1035% (0.43 0.02 0.02) = 92.711% kept QG2 THR 79 - HE22 GLN 102 17.97 +/- 1.00 7.383% * 11.3182% (0.17 0.02 0.02) = 3.079% HG3 LYS+ 32 - HE22 GLN 102 22.14 +/- 1.04 2.116% * 24.1478% (0.36 0.02 0.02) = 1.883% HD3 LYS+ 111 - HE22 GLN 102 26.68 +/- 4.55 1.557% * 27.0457% (0.40 0.02 0.02) = 1.552% QB ALA 33 - HE22 GLN 102 21.48 +/- 0.88 2.505% * 8.3848% (0.13 0.02 0.02) = 0.774% Distance limit 5.50 A violated in 20 structures by 6.30 A, eliminated. 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 = 0.397, support = 6.55, residual support = 122.8: * QG2 ILE 19 - HN ILE 19 3.67 +/- 0.07 84.139% * 99.5273% (0.40 6.55 122.83) = 99.947% kept QG2 ILE 19 - HN THR 96 5.13 +/- 0.58 13.465% * 0.2964% (0.39 0.02 0.02) = 0.048% QG2 ILE 19 - HN LEU 17 6.76 +/- 0.37 2.396% * 0.1763% (0.23 0.02 20.79) = 0.005% Distance limit 5.50 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 = 0.188, support = 0.019, residual support = 0.019: T HD21 ASN 89 - HD22 ASN 15 11.95 +/- 3.55 79.365% * 54.3238% (0.20 0.02 0.02) = 95.179% kept HN ASP- 25 - HD22 ASN 15 19.46 +/- 2.25 11.128% * 8.4005% (0.03 0.02 0.02) = 2.064% HN TYR 83 - HD22 ASN 15 19.55 +/- 2.66 8.077% * 10.7745% (0.04 0.02 0.02) = 1.921% HD21 ASN 57 - HD22 ASN 15 26.34 +/- 2.65 1.430% * 26.5011% (0.10 0.02 0.02) = 0.837% Distance limit 3.15 A violated in 20 structures by 8.80 A, eliminated. Peak unassigned. Peak 1232 (2.77, 6.87, 112.96 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HB2 ASN 119 - HD22 ASN 15 52.51 +/-11.68 100.000% *100.0000% (0.13 0.02 0.02) = 100.000% kept Distance limit 5.02 A violated in 20 structures by 47.50 A, eliminated. Peak unassigned. Peak 1233 (0.83, 7.64, 112.96 ppm): 8 chemical-shift based assignments, quality = 0.484, support = 1.04, residual support = 9.38: * QD2 LEU 90 - HD21 ASN 89 4.11 +/- 0.98 83.053% * 82.4977% (0.49 1.05 9.44) = 99.352% kept QG2 VAL 13 - HD21 ASN 89 10.30 +/- 3.56 7.917% * 2.4757% (0.76 0.02 0.02) = 0.284% QG1 VAL 94 - HD21 ASN 89 8.52 +/- 2.06 6.569% * 2.7059% (0.84 0.02 0.02) = 0.258% QG1 VAL 13 - HD21 ASN 89 10.56 +/- 3.71 1.982% * 3.2108% (0.99 0.02 0.02) = 0.092% QD2 LEU 17 - HD21 ASN 89 11.64 +/- 2.09 0.424% * 1.9649% (0.61 0.02 0.02) = 0.012% QD1 ILE 29 - HD21 ASN 89 16.75 +/- 2.24 0.035% * 3.2108% (0.99 0.02 0.02) = 0.002% QD2 LEU 67 - HD21 ASN 89 18.33 +/- 1.72 0.021% * 0.8078% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 117 - HD21 ASN 89 56.15 +/- 9.90 0.000% * 3.1263% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1234 (0.83, 6.87, 112.96 ppm): 8 chemical-shift based assignments, quality = 0.138, support = 1.06, residual support = 5.43: QG2 VAL 13 - HD22 ASN 15 6.30 +/- 1.04 39.088% * 89.0427% (0.14 1.09 5.61) = 96.918% kept QG1 VAL 13 - HD22 ASN 15 6.92 +/- 1.45 26.795% * 2.1190% (0.18 0.02 5.61) = 1.581% QG1 VAL 94 - HD22 ASN 15 7.91 +/- 2.69 23.004% * 1.7857% (0.16 0.02 0.02) = 1.144% QD2 LEU 90 - HD22 ASN 15 9.27 +/- 3.24 8.278% * 1.0406% (0.09 0.02 0.02) = 0.240% QD2 LEU 17 - HD22 ASN 15 9.91 +/- 1.43 2.073% * 1.2967% (0.11 0.02 0.02) = 0.075% QD1 ILE 29 - HD22 ASN 15 12.54 +/- 1.67 0.693% * 2.1190% (0.18 0.02 0.02) = 0.041% QD2 LEU 67 - HD22 ASN 15 16.86 +/- 1.71 0.068% * 0.5331% (0.05 0.02 0.02) = 0.001% HG2 LYS+ 117 - HD22 ASN 15 50.15 +/-10.82 0.001% * 2.0632% (0.18 0.02 0.02) = 0.000% Reference assignment not found: QD2 LEU 90 - HD22 ASN 89 Distance limit 5.50 A violated in 16 structures by 0.85 A, eliminated. Peak unassigned. Peak 1235 (1.58, 8.60, 125.48 ppm): 12 chemical-shift based assignments, quality = 0.922, support = 4.69, residual support = 28.7: * HB ILE 19 - HN LYS+ 20 3.69 +/- 0.26 93.019% * 97.5034% (0.92 4.69 28.72) = 99.979% kept HG LEU 17 - HN LYS+ 20 6.71 +/- 0.19 2.887% * 0.4040% (0.90 0.02 0.02) = 0.013% HG12 ILE 29 - HN LYS+ 20 7.31 +/- 0.17 1.672% * 0.2193% (0.49 0.02 0.02) = 0.004% HG13 ILE 29 - HN LYS+ 20 7.33 +/- 0.23 1.646% * 0.1390% (0.31 0.02 0.02) = 0.003% HB3 LYS+ 32 - HN LYS+ 20 10.68 +/- 0.16 0.167% * 0.3271% (0.73 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN LYS+ 20 9.58 +/- 0.78 0.341% * 0.1123% (0.25 0.02 0.02) = 0.000% QB ALA 42 - HN LYS+ 20 11.36 +/- 0.30 0.118% * 0.2193% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LYS+ 20 15.26 +/- 0.48 0.021% * 0.3443% (0.76 0.02 0.02) = 0.000% QG2 THR 24 - HN LYS+ 20 12.97 +/- 0.34 0.052% * 0.1003% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 20 12.99 +/- 0.66 0.057% * 0.0695% (0.15 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 20 15.59 +/- 0.89 0.018% * 0.1852% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LYS+ 20 21.85 +/- 0.55 0.002% * 0.3763% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.68, residual support = 20.9: * T HN LEU 43 - HN LYS+ 44 2.63 +/- 0.11 99.996% * 99.7710% (0.90 5.68 20.92) = 100.000% kept HN LYS+ 72 - HN LYS+ 44 14.48 +/- 0.24 0.004% * 0.0701% (0.18 0.02 0.02) = 0.000% HN MET 126 - HN LYS+ 44 57.93 +/-14.77 0.000% * 0.1588% (0.41 0.02 0.02) = 0.000% Distance limit 5.06 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 = 0.956, support = 0.0192, residual support = 0.0192: HB3 SER 49 - HN GLU- 45 9.28 +/- 0.74 94.071% * 16.5801% (0.99 0.02 0.02) = 96.247% kept HA ARG+ 53 - HN GLU- 45 18.17 +/- 0.37 1.793% * 8.7318% (0.52 0.02 0.02) = 0.966% HA2 GLY 71 - HN GLU- 45 19.88 +/- 0.29 1.055% * 14.3962% (0.86 0.02 0.02) = 0.937% HA VAL 105 - HN GLU- 45 18.58 +/- 1.45 1.753% * 8.0784% (0.48 0.02 0.02) = 0.874% HB THR 106 - HN GLU- 45 22.39 +/- 1.81 0.586% * 8.0784% (0.48 0.02 0.02) = 0.292% HB2 SER 88 - HN GLU- 45 25.15 +/- 1.80 0.277% * 16.4496% (0.99 0.02 0.02) = 0.281% HA VAL 87 - HN GLU- 45 24.50 +/- 0.77 0.308% * 14.3962% (0.86 0.02 0.02) = 0.274% HA LYS+ 110 - HN GLU- 45 28.20 +/- 3.40 0.158% * 13.2894% (0.80 0.02 0.02) = 0.130% Distance limit 4.82 A violated in 20 structures by 4.46 A, eliminated. Peak unassigned. Peak 1238 (3.78, 8.16, 114.88 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 3.26, residual support = 6.53: O HB3 SER 41 - HN SER 41 2.89 +/- 0.42 100.000% * 98.9548% (0.20 3.26 6.53) = 100.000% kept HD3 PRO 112 - HN SER 41 34.03 +/- 4.47 0.000% * 1.0452% (0.34 0.02 0.02) = 0.000% Distance limit 4.49 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) 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 = 6.31, residual support = 34.5: * T HN ILE 48 - HN VAL 47 2.80 +/- 0.03 100.000% *100.0000% (0.28 6.31 34.53) = 100.000% kept Distance limit 3.91 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 = 0.792, support = 0.472, residual support = 0.926: * HA VAL 47 - HN GLU- 50 2.91 +/- 0.17 97.997% * 97.8213% (0.79 0.47 0.93) = 99.979% kept HB3 TRP 51 - HN GLU- 50 5.80 +/- 0.33 1.995% * 1.0253% (0.20 0.02 11.43) = 0.021% HB3 ASP- 25 - HN GLU- 50 14.37 +/- 0.57 0.007% * 1.1534% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1242 (8.23, 8.34, 118.74 ppm): 11 chemical-shift based assignments, quality = 0.989, support = 5.23, residual support = 21.4: * T HN SER 49 - HN GLU- 50 2.25 +/- 0.17 99.889% * 97.6646% (0.99 5.23 21.40) = 100.000% kept HN GLY 58 - HN GLU- 50 8.95 +/- 1.23 0.038% * 0.3603% (0.95 0.02 0.02) = 0.000% HN GLU- 45 - HN GLU- 50 7.74 +/- 0.07 0.067% * 0.1401% (0.37 0.02 0.02) = 0.000% HN LEU 67 - HN GLU- 50 12.84 +/- 0.40 0.003% * 0.3348% (0.89 0.02 0.02) = 0.000% HN LYS+ 81 - HN GLU- 50 16.99 +/- 0.33 0.001% * 0.3348% (0.89 0.02 0.02) = 0.000% HN VAL 105 - HN GLU- 50 18.44 +/- 2.51 0.000% * 0.2264% (0.60 0.02 0.02) = 0.000% HN ALA 11 - HN GLU- 50 17.36 +/- 1.44 0.001% * 0.1674% (0.44 0.02 0.02) = 0.000% HN GLU- 12 - HN GLU- 50 19.42 +/- 1.48 0.000% * 0.2989% (0.79 0.02 0.02) = 0.000% HN VAL 94 - HN GLU- 50 21.02 +/- 0.28 0.000% * 0.2415% (0.64 0.02 0.02) = 0.000% HN THR 106 - HN GLU- 50 20.38 +/- 2.07 0.000% * 0.1273% (0.34 0.02 0.02) = 0.000% HN ASP- 115 - HN GLU- 50 33.30 +/- 5.53 0.000% * 0.1038% (0.27 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1243 (8.33, 8.23, 114.86 ppm): 7 chemical-shift based assignments, quality = 0.941, support = 5.23, residual support = 21.4: * T HN GLU- 50 - HN SER 49 2.25 +/- 0.17 99.997% * 98.7452% (0.94 5.23 21.40) = 100.000% kept HN VAL 99 - HN SER 49 13.77 +/- 0.23 0.002% * 0.1789% (0.45 0.02 0.02) = 0.000% HN ASN 76 - HN SER 49 18.49 +/- 0.28 0.000% * 0.3195% (0.80 0.02 0.02) = 0.000% HN ALA 103 - HN SER 49 17.41 +/- 0.49 0.001% * 0.1498% (0.37 0.02 0.02) = 0.000% HN GLU- 109 - HN SER 49 23.50 +/- 4.16 0.000% * 0.1789% (0.45 0.02 0.02) = 0.000% HN LYS+ 108 - HN SER 49 22.35 +/- 4.27 0.000% * 0.0699% (0.17 0.02 0.02) = 0.000% HN GLY 114 - HN SER 49 30.24 +/- 4.81 0.000% * 0.3579% (0.89 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1244 (8.27, 8.45, 129.16 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 1.41, residual support = 19.7: * HN LEU 67 - HN LEU 74 4.15 +/- 0.29 99.799% * 81.5814% (0.20 1.41 19.69) = 99.996% kept HN LYS+ 81 - HN LEU 74 12.11 +/- 0.45 0.170% * 1.1600% (0.20 0.02 0.02) = 0.002% HN THR 106 - HN LEU 74 21.93 +/- 2.35 0.010% * 4.2562% (0.73 0.02 0.02) = 0.000% HN ASP- 28 - HN LEU 74 18.08 +/- 0.41 0.016% * 2.1998% (0.37 0.02 0.02) = 0.000% HN ASN 89 - HN LEU 74 24.67 +/- 1.14 0.002% * 4.4794% (0.76 0.02 0.02) = 0.000% HN ASP- 115 - HN LEU 74 40.68 +/- 8.20 0.002% * 4.6934% (0.80 0.02 0.02) = 0.000% HN GLU- 12 - HN LEU 74 25.36 +/- 1.74 0.002% * 1.6297% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1245 (4.98, 8.80, 119.98 ppm): 4 chemical-shift based assignments, quality = 0.35, support = 3.05, residual support = 11.1: O HA ILE 68 - HN SER 69 2.21 +/- 0.04 83.077% * 39.4448% (0.45 3.94 14.33) = 77.309% kept * O HA SER 69 - HN SER 69 2.91 +/- 0.01 16.004% * 60.0887% (0.74 3.67 20.38) = 22.686% HA MET 97 - HN SER 69 4.71 +/- 0.26 0.919% * 0.2397% (0.54 0.02 8.00) = 0.005% HA PRO 31 - HN SER 69 19.22 +/- 0.31 0.000% * 0.2268% (0.51 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.53 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 = 0.198, support = 2.38, residual support = 4.66: * O HA SER 69 - HN ALA 70 2.23 +/- 0.02 98.192% * 89.7065% (0.20 2.38 4.66) = 99.945% kept HA MET 97 - HN ALA 70 4.43 +/- 0.23 1.698% * 2.6137% (0.69 0.02 0.02) = 0.050% HA HIS+ 98 - HN ALA 70 7.00 +/- 0.35 0.108% * 3.5125% (0.92 0.02 0.02) = 0.004% HA ILE 101 - HN ALA 70 15.44 +/- 0.45 0.001% * 2.4615% (0.65 0.02 0.02) = 0.000% HA ALA 33 - HN ALA 70 16.59 +/- 0.48 0.001% * 1.7059% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.31, residual support = 5.31: * HA VAL 73 - HN SER 69 3.56 +/- 0.19 99.924% * 98.1284% (0.62 5.31 5.31) = 100.000% kept HA VAL 65 - HN SER 69 12.17 +/- 0.17 0.066% * 0.3381% (0.57 0.02 0.02) = 0.000% HB3 SER 49 - HN SER 69 20.69 +/- 0.57 0.003% * 0.4195% (0.71 0.02 0.02) = 0.000% HA VAL 105 - HN SER 69 22.45 +/- 1.66 0.002% * 0.3968% (0.67 0.02 0.02) = 0.000% HB THR 106 - HN SER 69 26.12 +/- 3.21 0.002% * 0.3968% (0.67 0.02 0.02) = 0.000% HA VAL 87 - HN SER 69 22.53 +/- 0.46 0.002% * 0.2328% (0.39 0.02 0.02) = 0.000% HB2 SER 88 - HN SER 69 24.32 +/- 1.24 0.001% * 0.0876% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1248 (2.88, 8.87, 121.88 ppm): 3 chemical-shift based assignments, quality = 0.154, support = 4.81, residual support = 47.7: HB2 HIS+ 98 - HN ILE 68 4.49 +/- 0.33 99.888% * 98.1904% (0.15 4.81 47.72) = 99.999% kept HB3 ASN 57 - HN ILE 68 17.00 +/- 2.42 0.073% * 0.9930% (0.37 0.02 0.02) = 0.001% HE3 LYS+ 81 - HN ILE 68 16.98 +/- 0.86 0.039% * 0.8166% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1249 (4.92, 9.08, 129.85 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.09, residual support = 8.56: * HA ILE 101 - HN LYS+ 66 3.18 +/- 0.30 99.997% * 97.1145% (0.28 1.09 8.56) = 100.000% kept HA ALA 33 - HN LYS+ 66 19.06 +/- 0.42 0.003% * 2.8855% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1250 (4.13, 8.37, 103.40 ppm): 8 chemical-shift based assignments, quality = 0.84, support = 2.81, residual support = 14.5: * O HA2 GLY 71 - HN GLY 71 2.81 +/- 0.05 51.770% * 86.2854% (0.94 3.15 16.22) = 89.256% kept O HA ALA 70 - HN GLY 71 2.84 +/- 0.13 48.229% * 11.1488% (0.13 2.85 16.30) = 10.744% HB3 SER 49 - HN GLY 71 23.68 +/- 0.56 0.000% * 0.5629% (0.97 0.02 0.02) = 0.000% HA ARG+ 53 - HN GLY 71 23.98 +/- 0.55 0.000% * 0.5587% (0.96 0.02 0.02) = 0.000% HA THR 46 - HN GLY 71 20.50 +/- 0.33 0.000% * 0.2173% (0.37 0.02 0.02) = 0.000% HB2 SER 88 - HN GLY 71 25.55 +/- 1.14 0.000% * 0.4424% (0.76 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLY 71 35.24 +/- 5.22 0.000% * 0.5674% (0.98 0.02 0.02) = 0.000% HA VAL 87 - HN GLY 71 23.89 +/- 0.75 0.000% * 0.2173% (0.37 0.02 0.02) = 0.000% Distance limit 4.72 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 = 0.197, support = 1.82, residual support = 6.59: HA SER 69 - HN LYS+ 72 4.23 +/- 0.11 93.163% * 86.9493% (0.20 1.82 6.61) = 99.706% kept HA MET 97 - HN LYS+ 72 6.75 +/- 0.18 5.687% * 3.3138% (0.69 0.02 0.02) = 0.232% HA HIS+ 98 - HN LYS+ 72 8.89 +/- 0.22 1.087% * 4.4533% (0.92 0.02 0.02) = 0.060% HA ILE 101 - HN LYS+ 72 14.80 +/- 0.44 0.052% * 3.1208% (0.65 0.02 0.02) = 0.002% HA ALA 33 - HN LYS+ 72 19.08 +/- 0.40 0.011% * 2.1628% (0.45 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 68 - HN LYS+ 72 Distance limit 5.50 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 = 7.6, residual support = 167.8: * O HA LEU 23 - HN LEU 23 2.91 +/- 0.02 99.987% * 99.5503% (0.79 7.60 167.78) = 100.000% kept HA ASN 15 - HN LEU 23 14.93 +/- 0.78 0.006% * 0.2029% (0.61 0.02 0.02) = 0.000% HA GLU- 18 - HN LEU 23 14.86 +/- 0.22 0.006% * 0.1290% (0.39 0.02 0.02) = 0.000% HB THR 39 - HN LEU 23 20.02 +/- 0.30 0.001% * 0.1177% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.75, support = 1.41, residual support = 1.99: T HN LYS+ 32 - HN ILE 19 4.84 +/- 0.11 63.819% * 91.7124% (0.75 1.41 2.00) = 99.535% kept T HN LYS+ 32 - HN LEU 17 5.35 +/- 0.21 35.938% * 0.7523% (0.44 0.02 2.01) = 0.460% T HN LYS+ 32 - HN THR 96 13.01 +/- 0.45 0.173% * 1.2650% (0.73 0.02 0.02) = 0.004% HN ASN 57 - HN ILE 19 19.92 +/- 1.37 0.014% * 1.2879% (0.75 0.02 0.02) = 0.000% HN ASN 57 - HN LEU 17 18.84 +/- 1.22 0.020% * 0.7473% (0.43 0.02 0.02) = 0.000% HN LYS+ 60 - HN ILE 19 20.32 +/- 0.47 0.012% * 1.1654% (0.68 0.02 0.02) = 0.000% HN LYS+ 60 - HN THR 96 21.71 +/- 0.57 0.008% * 1.1370% (0.66 0.02 0.02) = 0.000% HN ASN 57 - HN THR 96 22.42 +/- 1.12 0.007% * 1.2566% (0.73 0.02 0.02) = 0.000% HN LYS+ 60 - HN LEU 17 21.53 +/- 0.58 0.008% * 0.6762% (0.39 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1256 (8.76, 8.60, 125.48 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 3.26, residual support = 6.48: * T HN THR 95 - HN LYS+ 20 4.01 +/- 0.37 98.186% * 96.0686% (0.41 3.26 6.48) = 99.979% kept HN PHE 34 - HN LYS+ 20 8.49 +/- 0.25 1.248% * 1.4319% (1.00 0.02 0.02) = 0.019% HN SER 69 - HN LYS+ 20 10.01 +/- 0.40 0.506% * 0.3578% (0.25 0.02 0.02) = 0.002% HN VAL 62 - HN LYS+ 20 18.69 +/- 0.55 0.011% * 1.3849% (0.96 0.02 0.02) = 0.000% HN ILE 101 - HN LYS+ 20 15.47 +/- 0.31 0.035% * 0.3990% (0.28 0.02 0.02) = 0.000% HN GLU- 56 - HN LYS+ 20 18.43 +/- 1.09 0.013% * 0.3578% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1257 (8.58, 8.78, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.373, support = 3.26, residual support = 6.48: * T HN LYS+ 20 - HN THR 95 4.01 +/- 0.37 99.664% * 95.4534% (0.37 3.26 6.48) = 99.995% kept HN VAL 80 - HN THR 95 11.10 +/- 0.54 0.264% * 1.5073% (0.96 0.02 0.02) = 0.004% HN THR 39 - HN THR 95 14.70 +/- 0.53 0.048% * 1.4775% (0.94 0.02 0.02) = 0.001% HN VAL 73 - HN THR 95 16.37 +/- 0.40 0.024% * 1.5619% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1258 (4.94, 8.94, 125.29 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.75, residual support = 16.4: * HA HIS+ 98 - HN ARG+ 22 2.73 +/- 0.21 99.972% * 98.8203% (0.69 4.75 16.44) = 100.000% kept HA ILE 101 - HN ARG+ 22 11.29 +/- 0.21 0.021% * 0.5735% (0.95 0.02 0.02) = 0.000% HA ALA 33 - HN ARG+ 22 13.64 +/- 0.14 0.007% * 0.6062% (1.00 0.02 0.02) = 0.000% Distance limit 5.43 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 = 0.596, support = 0.0124, residual support = 0.0124: HA SER 27 - HN ARG+ 22 7.30 +/- 0.68 48.558% * 10.7938% (0.97 0.02 0.02) = 61.787% kept HA2 GLY 26 - HN ARG+ 22 7.79 +/- 0.26 31.847% * 5.4441% (0.49 0.02 0.02) = 20.438% HA TRP 51 - HN ARG+ 22 9.83 +/- 0.24 8.302% * 9.3421% (0.84 0.02 0.02) = 9.143% HA THR 95 - HN ARG+ 22 9.60 +/- 0.29 9.693% * 6.3322% (0.57 0.02 0.02) = 7.236% HA ASN 57 - HN ARG+ 22 15.68 +/- 1.05 0.540% * 6.7837% (0.61 0.02 0.02) = 0.432% HA LYS+ 60 - HN ARG+ 22 17.09 +/- 0.35 0.292% * 9.7018% (0.87 0.02 0.02) = 0.334% HB THR 61 - HN ARG+ 22 18.64 +/- 0.40 0.174% * 6.7837% (0.61 0.02 0.02) = 0.139% HA ALA 91 - HN ARG+ 22 20.44 +/- 0.47 0.102% * 11.0855% (0.99 0.02 0.02) = 0.134% HA SER 88 - HN ARG+ 22 20.85 +/- 1.78 0.103% * 10.5801% (0.95 0.02 0.02) = 0.128% HA ALA 37 - HN ARG+ 22 21.19 +/- 0.26 0.081% * 10.5801% (0.95 0.02 0.02) = 0.101% HA PRO 104 - HN ARG+ 22 19.21 +/- 1.13 0.153% * 5.0144% (0.45 0.02 0.02) = 0.091% HA PRO 86 - HN ARG+ 22 19.42 +/- 0.57 0.140% * 1.9588% (0.18 0.02 0.02) = 0.032% HA PRO 112 - HN ARG+ 22 33.67 +/- 5.50 0.010% * 3.1097% (0.28 0.02 0.02) = 0.004% HA PRO 116 - HN ARG+ 22 40.57 +/- 8.52 0.004% * 2.4901% (0.22 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 1.80 A, eliminated. Peak unassigned. Peak 1260 (7.58, 9.36, 115.05 ppm): 5 chemical-shift based assignments, quality = 0.244, support = 6.09, residual support = 23.5: T HN ASP- 25 - HN THR 24 2.62 +/- 0.09 99.987% * 96.2038% (0.24 6.09 23.50) = 100.000% kept HN VAL 65 - HN THR 24 11.94 +/- 0.58 0.012% * 0.6666% (0.52 0.02 0.02) = 0.000% HD21 ASN 15 - HN THR 24 20.08 +/- 1.87 0.001% * 1.1986% (0.93 0.02 0.02) = 0.000% HN LYS+ 78 - HN THR 24 21.68 +/- 0.55 0.000% * 1.2643% (0.98 0.02 0.02) = 0.000% HD22 ASN 119 - HN THR 24 42.47 +/- 9.75 0.000% * 0.6666% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.675, support = 4.24, residual support = 29.1: * QD PHE 34 - HN ILE 19 3.96 +/- 0.36 44.844% * 94.5637% (0.68 4.25 29.22) = 99.698% kept QE PHE 34 - HN ILE 19 3.94 +/- 0.42 45.897% * 0.2223% (0.34 0.02 29.22) = 0.240% HN ARG+ 84 - HN ILE 19 7.03 +/- 0.61 2.095% * 0.4786% (0.73 0.02 0.02) = 0.024% HZ PHE 34 - HN ILE 19 6.20 +/- 0.57 4.152% * 0.2223% (0.34 0.02 29.22) = 0.022% HN ARG+ 84 - HN THR 96 8.54 +/- 0.50 0.479% * 0.4670% (0.71 0.02 0.02) = 0.005% QE PHE 34 - HN LEU 17 7.29 +/- 0.40 1.136% * 0.1290% (0.20 0.02 0.02) = 0.003% QD PHE 34 - HN LEU 17 8.45 +/- 0.41 0.484% * 0.2581% (0.39 0.02 0.02) = 0.003% QD PHE 34 - HN THR 96 10.56 +/- 0.58 0.128% * 0.4340% (0.66 0.02 0.02) = 0.001% HZ PHE 34 - HN LEU 17 8.97 +/- 0.51 0.338% * 0.1290% (0.20 0.02 0.02) = 0.001% HN VAL 47 - HN ILE 19 11.31 +/- 0.42 0.086% * 0.4691% (0.71 0.02 0.02) = 0.001% QE PHE 34 - HN THR 96 10.73 +/- 0.66 0.125% * 0.2169% (0.33 0.02 0.02) = 0.001% HN ARG+ 84 - HN LEU 17 11.88 +/- 0.54 0.070% * 0.2777% (0.42 0.02 0.36) = 0.000% HZ PHE 34 - HN THR 96 12.81 +/- 0.80 0.045% * 0.2169% (0.33 0.02 0.02) = 0.000% HN VAL 47 - HN THR 96 14.91 +/- 0.50 0.017% * 0.4577% (0.70 0.02 0.02) = 0.000% HN VAL 47 - HN LEU 17 13.73 +/- 0.45 0.027% * 0.2722% (0.41 0.02 0.02) = 0.000% HN ILE 48 - HN ILE 19 13.86 +/- 0.43 0.025% * 0.2414% (0.37 0.02 0.02) = 0.000% HZ2 TRP 51 - HN ILE 19 15.79 +/- 0.29 0.011% * 0.2223% (0.34 0.02 0.02) = 0.000% HZ2 TRP 51 - HN THR 96 16.52 +/- 0.29 0.009% * 0.2169% (0.33 0.02 0.02) = 0.000% HZ2 TRP 51 - HN LEU 17 15.24 +/- 0.35 0.014% * 0.1290% (0.20 0.02 0.02) = 0.000% HN ILE 48 - HN LEU 17 15.75 +/- 0.48 0.012% * 0.1401% (0.21 0.02 0.02) = 0.000% HN ILE 48 - HN THR 96 17.26 +/- 0.55 0.007% * 0.2355% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.645, support = 4.87, residual support = 28.8: HN ILE 29 - HN ASP- 28 4.41 +/- 0.04 78.314% * 99.3824% (0.65 4.88 28.84) = 99.828% kept HN LEU 23 - HN ASP- 28 5.49 +/- 0.27 21.686% * 0.6176% (0.98 0.02 1.26) = 0.172% Distance limit 5.50 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 = 4.15, residual support = 10.8: * HA LEU 23 - HN ASP- 25 4.44 +/- 0.32 99.978% * 98.9727% (0.45 4.15 10.85) = 100.000% kept HA ASN 15 - HN ASP- 25 18.35 +/- 0.88 0.022% * 1.0273% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.154, support = 5.33, residual support = 23.5: * O HA THR 24 - HN ASP- 25 3.55 +/- 0.07 99.977% * 91.5135% (0.15 5.33 23.50) = 100.000% kept HB2 SER 49 - HN ASP- 25 16.71 +/- 0.47 0.009% * 2.2244% (1.00 0.02 0.02) = 0.000% HB3 SER 49 - HN ASP- 25 16.61 +/- 0.47 0.010% * 1.0067% (0.45 0.02 0.02) = 0.000% HB THR 38 - HN ASP- 25 22.58 +/- 0.36 0.002% * 2.0534% (0.92 0.02 0.02) = 0.000% HA VAL 125 - HN ASP- 25 53.01 +/-14.74 0.001% * 2.2047% (0.99 0.02 0.02) = 0.000% HB3 SER 85 - HN ASP- 25 23.52 +/- 0.74 0.001% * 0.9973% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.654, support = 1.64, residual support = 4.59: * O HA SER 27 - HN SER 27 2.79 +/- 0.15 56.470% * 61.4925% (0.94 2.35 6.57) = 69.878% kept O HA2 GLY 26 - HN SER 27 2.98 +/- 0.58 43.447% * 34.4507% (0.47 2.61 7.01) = 30.121% HA TRP 51 - HN SER 27 8.53 +/- 0.98 0.072% * 0.4525% (0.81 0.02 0.02) = 0.001% HA ASN 57 - HN SER 27 13.74 +/- 1.21 0.004% * 0.3286% (0.59 0.02 0.02) = 0.000% HA THR 95 - HN SER 27 14.20 +/- 0.74 0.004% * 0.3067% (0.55 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 27 17.54 +/- 0.94 0.001% * 0.4699% (0.84 0.02 0.02) = 0.000% HA PRO 104 - HN SER 27 19.84 +/- 1.78 0.001% * 0.2429% (0.43 0.02 0.02) = 0.000% HA ALA 91 - HN SER 27 22.80 +/- 0.72 0.000% * 0.5369% (0.96 0.02 0.02) = 0.000% HB THR 61 - HN SER 27 20.76 +/- 0.95 0.000% * 0.3286% (0.59 0.02 0.02) = 0.000% HA SER 88 - HN SER 27 23.14 +/- 1.96 0.000% * 0.5124% (0.92 0.02 0.02) = 0.000% HA ALA 37 - HN SER 27 25.35 +/- 0.61 0.000% * 0.5124% (0.92 0.02 0.02) = 0.000% HA PRO 86 - HN SER 27 22.93 +/- 0.65 0.000% * 0.0949% (0.17 0.02 0.02) = 0.000% HA PRO 112 - HN SER 27 32.37 +/- 5.61 0.000% * 0.1506% (0.27 0.02 0.02) = 0.000% HA PRO 116 - HN SER 27 38.62 +/- 8.41 0.000% * 0.1206% (0.22 0.02 0.02) = 0.000% Distance limit 5.06 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 = 0.806, support = 7.44, residual support = 49.0: * T HN ARG+ 22 - HN VAL 99 3.24 +/- 0.17 97.142% * 99.1196% (0.81 7.44 49.00) = 99.995% kept HN PHE 21 - HN VAL 99 7.11 +/- 0.19 0.875% * 0.2695% (0.82 0.02 23.69) = 0.002% HN MET 97 - HN VAL 99 6.33 +/- 0.18 1.827% * 0.1219% (0.37 0.02 0.02) = 0.002% HN THR 96 - HN VAL 99 10.21 +/- 0.12 0.102% * 0.2713% (0.82 0.02 0.02) = 0.000% HN LEU 17 - HN VAL 99 12.84 +/- 0.22 0.026% * 0.1759% (0.53 0.02 0.02) = 0.000% HN ILE 19 - HN VAL 99 12.71 +/- 0.29 0.027% * 0.0419% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.329, support = 0.0114, residual support = 0.0114: HA GLU- 109 - HN LYS+ 113 10.95 +/- 1.31 62.965% * 6.0873% (0.58 0.02 0.02) = 57.002% kept HA LYS+ 108 - HN LYS+ 113 13.44 +/- 2.17 20.830% * 9.3266% (0.88 0.02 0.02) = 28.893% HA GLU- 107 - HN LYS+ 113 16.40 +/- 2.70 6.807% * 6.0873% (0.58 0.02 0.02) = 6.163% HA ASN 119 - HN LYS+ 113 18.44 +/- 1.38 3.373% * 6.0873% (0.58 0.02 0.02) = 3.054% HA PRO 59 - HN LYS+ 113 24.48 +/- 4.02 1.125% * 8.9014% (0.84 0.02 0.02) = 1.490% HA GLU- 54 - HN LYS+ 113 28.91 +/- 6.42 0.776% * 9.3266% (0.88 0.02 0.02) = 1.076% HA SER 49 - HN LYS+ 113 27.23 +/- 5.61 0.780% * 7.8598% (0.74 0.02 0.02) = 0.912% HA GLU- 56 - HN LYS+ 113 24.76 +/- 6.07 1.935% * 1.8622% (0.18 0.02 0.02) = 0.536% HB3 SER 49 - HN LYS+ 113 29.08 +/- 5.76 0.523% * 3.7170% (0.35 0.02 0.02) = 0.289% HA GLU- 64 - HN LYS+ 113 26.62 +/- 3.88 0.533% * 2.9043% (0.28 0.02 0.02) = 0.230% HA ALA 42 - HN LYS+ 113 34.14 +/- 4.76 0.112% * 8.4391% (0.80 0.02 0.02) = 0.140% HA GLU- 10 - HN LYS+ 113 39.49 +/- 6.28 0.050% * 9.3266% (0.88 0.02 0.02) = 0.070% HA ALA 11 - HN LYS+ 113 40.99 +/- 6.21 0.050% * 7.1913% (0.68 0.02 0.02) = 0.054% HA ASN 76 - HN LYS+ 113 39.18 +/- 6.65 0.053% * 6.4637% (0.61 0.02 0.02) = 0.051% HA GLU- 75 - HN LYS+ 113 37.70 +/- 5.69 0.053% * 3.2098% (0.30 0.02 0.02) = 0.025% HA GLU- 12 - HN LYS+ 113 43.22 +/- 6.94 0.034% * 3.2098% (0.30 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 20 structures by 5.45 A, eliminated. Peak unassigned. Peak 1268 (2.75, 8.24, 106.55 ppm): 2 chemical-shift based assignments, quality = 0.329, support = 0.0195, residual support = 0.0195: HB3 PHE 21 - HN GLY 58 11.62 +/- 0.90 98.602% * 35.9956% (0.34 0.02 0.02) = 97.540% kept HB3 ASP- 115 - HN GLY 58 28.95 +/- 6.07 1.398% * 64.0044% (0.60 0.02 0.02) = 2.460% Distance limit 4.84 A violated in 20 structures by 6.77 A, eliminated. Peak unassigned. Peak 1269 (4.17, 8.46, 124.23 ppm): 21 chemical-shift based assignments, quality = 0.8, support = 2.42, residual support = 8.98: HB THR 106 - HN GLU- 107 3.90 +/- 0.49 91.854% * 94.0529% (0.80 2.42 8.99) = 99.931% kept HA VAL 105 - HN GLU- 107 6.11 +/- 0.18 7.639% * 0.7765% (0.80 0.02 0.02) = 0.069% HA VAL 87 - HN GLU- 18 12.52 +/- 1.26 0.116% * 0.1047% (0.11 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 107 17.18 +/- 1.10 0.016% * 0.7168% (0.74 0.02 0.02) = 0.000% HB2 SER 88 - HN GLU- 18 11.32 +/- 1.79 0.257% * 0.0377% (0.04 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 10 15.47 +/- 1.21 0.028% * 0.2192% (0.23 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 18 16.67 +/- 0.47 0.018% * 0.2029% (0.21 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 107 23.75 +/- 3.58 0.003% * 0.8446% (0.87 0.02 0.02) = 0.000% HA VAL 87 - HN GLU- 10 18.50 +/- 2.31 0.013% * 0.1131% (0.12 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 107 25.11 +/- 2.89 0.002% * 0.7765% (0.80 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 10 19.40 +/- 1.28 0.007% * 0.1860% (0.19 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 18 19.63 +/- 0.36 0.007% * 0.1865% (0.19 0.02 0.02) = 0.000% HB2 SER 88 - HN GLU- 10 16.60 +/- 2.55 0.027% * 0.0407% (0.04 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 18 20.12 +/- 0.32 0.006% * 0.1722% (0.18 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 10 21.34 +/- 1.20 0.004% * 0.2015% (0.21 0.02 0.02) = 0.000% HA VAL 105 - HN GLU- 10 29.40 +/- 1.98 0.001% * 0.2015% (0.21 0.02 0.02) = 0.000% HA VAL 105 - HN GLU- 18 31.21 +/- 1.06 0.000% * 0.1865% (0.19 0.02 0.02) = 0.000% HB THR 106 - HN GLU- 10 32.75 +/- 2.65 0.000% * 0.2015% (0.21 0.02 0.02) = 0.000% HB THR 106 - HN GLU- 18 34.80 +/- 1.87 0.000% * 0.1865% (0.19 0.02 0.02) = 0.000% HA VAL 87 - HN GLU- 107 45.19 +/- 2.50 0.000% * 0.4357% (0.45 0.02 0.02) = 0.000% HB2 SER 88 - HN GLU- 107 45.38 +/- 3.17 0.000% * 0.1568% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.582, support = 5.71, residual support = 76.4: * HG3 GLU- 18 - HN GLU- 18 3.57 +/- 0.16 91.902% * 91.8618% (0.58 5.71 76.43) = 99.982% kept HB2 PRO 52 - HN GLU- 10 7.86 +/- 2.50 4.439% * 0.2342% (0.42 0.02 0.02) = 0.012% HG3 GLU- 18 - HN GLU- 10 9.90 +/- 2.04 0.723% * 0.3494% (0.63 0.02 0.02) = 0.003% HG3 GLU- 109 - HN GLU- 107 7.08 +/- 0.85 1.987% * 0.0483% (0.09 0.02 0.02) = 0.001% HB2 GLU- 50 - HN GLU- 10 11.95 +/- 0.98 0.074% * 0.3853% (0.70 0.02 0.02) = 0.000% HG3 MET 97 - HN GLU- 18 12.48 +/- 0.64 0.055% * 0.3973% (0.72 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 18 12.65 +/- 0.37 0.050% * 0.3548% (0.64 0.02 0.02) = 0.000% HG3 MET 97 - HN GLU- 10 14.49 +/- 1.29 0.026% * 0.4315% (0.78 0.02 0.02) = 0.000% HB2 PRO 52 - HN GLU- 18 12.48 +/- 0.56 0.052% * 0.2157% (0.39 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLU- 107 8.64 +/- 0.36 0.499% * 0.0196% (0.04 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 10 17.72 +/- 2.25 0.008% * 0.4315% (0.78 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 107 16.38 +/- 3.16 0.032% * 0.0991% (0.18 0.02 0.02) = 0.000% HB VAL 99 - HN GLU- 10 14.15 +/- 1.48 0.029% * 0.1071% (0.19 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 107 16.03 +/- 3.26 0.033% * 0.0890% (0.16 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 107 15.54 +/- 2.58 0.047% * 0.0602% (0.11 0.02 0.02) = 0.000% HB VAL 99 - HN GLU- 18 15.59 +/- 0.24 0.014% * 0.0986% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 18 20.63 +/- 0.86 0.003% * 0.3973% (0.72 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 18 17.96 +/- 0.72 0.006% * 0.0684% (0.12 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 10 19.18 +/- 0.79 0.004% * 0.0742% (0.13 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 10 24.31 +/- 1.53 0.001% * 0.2919% (0.53 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 18 19.17 +/- 0.37 0.004% * 0.0621% (0.11 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 18 25.26 +/- 1.10 0.001% * 0.2687% (0.49 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 21.57 +/- 0.88 0.002% * 0.0674% (0.12 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 107 24.40 +/- 2.83 0.001% * 0.0795% (0.14 0.02 0.02) = 0.000% HB VAL 99 - HN GLU- 107 21.00 +/- 2.04 0.003% * 0.0221% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 10 37.74 +/- 5.57 0.000% * 0.4803% (0.87 0.02 0.02) = 0.000% HG3 MET 97 - HN GLU- 107 27.19 +/- 1.85 0.001% * 0.0890% (0.16 0.02 0.02) = 0.000% HB2 PRO 52 - HN GLU- 107 25.67 +/- 3.19 0.001% * 0.0483% (0.09 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 10 33.63 +/- 4.23 0.000% * 0.2342% (0.42 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLU- 10 28.56 +/- 1.77 0.000% * 0.0952% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 18 40.70 +/- 5.35 0.000% * 0.4423% (0.80 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 18 36.52 +/- 3.59 0.000% * 0.2157% (0.39 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLU- 18 30.70 +/- 0.92 0.000% * 0.0877% (0.16 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 10 63.41 +/-15.36 0.000% * 0.4644% (0.84 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 107 23.82 +/- 2.25 0.001% * 0.0153% (0.03 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 18 66.36 +/-16.08 0.000% * 0.4276% (0.77 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 10 63.47 +/-15.56 0.000% * 0.3305% (0.60 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 25.17 +/- 1.81 0.001% * 0.0139% (0.03 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 18 66.41 +/-16.37 0.000% * 0.3043% (0.55 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 107 36.85 +/- 2.25 0.000% * 0.0721% (0.13 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 107 50.66 +/- 9.91 0.000% * 0.0958% (0.17 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 107 50.77 +/- 9.58 0.000% * 0.0682% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.796, support = 2.05, residual support = 2.0: HB ILE 48 - HN GLU- 50 4.40 +/- 0.06 94.280% * 94.6779% (0.80 2.05 2.01) = 99.933% kept HD3 PRO 59 - HN GLU- 50 7.44 +/- 0.75 5.003% * 1.0635% (0.92 0.02 0.02) = 0.060% HB3 LEU 23 - HN GLU- 50 11.17 +/- 0.37 0.362% * 1.0635% (0.92 0.02 0.02) = 0.004% HB2 LEU 17 - HN GLU- 50 12.20 +/- 0.27 0.210% * 1.1419% (0.99 0.02 0.02) = 0.003% HB3 GLU- 18 - HN GLU- 50 14.63 +/- 0.56 0.071% * 0.3556% (0.31 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 50 15.99 +/- 1.10 0.045% * 0.2873% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 84 - HN GLU- 50 17.24 +/- 1.26 0.029% * 0.3203% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 50 38.65 +/- 7.68 0.000% * 1.0899% (0.94 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1272 (4.19, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.792, support = 4.47, residual support = 21.4: HB3 SER 49 - HN GLU- 50 3.79 +/- 0.19 99.707% * 98.5793% (0.79 4.47 21.40) = 99.999% kept HA VAL 65 - HN GLU- 50 10.30 +/- 0.43 0.264% * 0.3999% (0.72 0.02 0.02) = 0.001% HA VAL 73 - HN GLU- 50 17.58 +/- 0.40 0.010% * 0.3562% (0.64 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 50 20.97 +/- 0.46 0.004% * 0.3783% (0.68 0.02 0.02) = 0.000% HA VAL 105 - HN GLU- 50 18.96 +/- 2.19 0.008% * 0.0745% (0.13 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 50 20.97 +/- 1.48 0.004% * 0.1373% (0.25 0.02 0.02) = 0.000% HB THR 106 - HN GLU- 50 22.52 +/- 1.85 0.003% * 0.0745% (0.13 0.02 0.02) = 0.000% Reference assignment not found: HA SER 49 - HN GLU- 50 Distance limit 5.50 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 = 4.74, residual support = 48.7: * O HA LYS+ 78 - HN LYS+ 78 2.84 +/- 0.02 99.922% * 99.1686% (0.62 4.74 48.70) = 100.000% kept HA LYS+ 72 - HN LYS+ 78 9.60 +/- 0.93 0.077% * 0.1357% (0.20 0.02 0.02) = 0.000% HA LEU 17 - HN LYS+ 78 21.01 +/- 0.29 0.001% * 0.4879% (0.72 0.02 0.02) = 0.000% HA ALA 103 - HN LYS+ 78 22.47 +/- 1.46 0.000% * 0.2078% (0.31 0.02 0.02) = 0.000% Distance limit 4.82 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 = 4.06, residual support = 29.7: * O HA THR 79 - HN THR 79 2.94 +/- 0.01 100.000% *100.0000% (0.99 4.06 29.69) = 100.000% kept Distance limit 5.50 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 = 0.763, support = 3.91, residual support = 29.7: * O HB THR 79 - HN THR 79 2.64 +/- 0.16 99.227% * 97.9733% (0.76 3.91 29.69) = 99.998% kept HA SER 77 - HN THR 79 6.02 +/- 0.22 0.768% * 0.2693% (0.41 0.02 0.02) = 0.002% HB THR 46 - HN THR 79 14.18 +/- 0.42 0.005% * 0.6323% (0.96 0.02 0.02) = 0.000% HA LYS+ 55 - HN THR 79 26.55 +/- 1.16 0.000% * 0.6323% (0.96 0.02 0.02) = 0.000% HA ALA 103 - HN THR 79 25.28 +/- 1.38 0.000% * 0.2235% (0.34 0.02 0.02) = 0.000% HA CYS 123 - HN THR 79 60.41 +/-15.41 0.000% * 0.2693% (0.41 0.02 0.02) = 0.000% Distance limit 4.92 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 = 4.0, residual support = 19.6: * HB3 ASP- 82 - HN THR 79 2.90 +/- 0.31 99.683% * 94.9384% (0.28 4.00 19.65) = 99.999% kept HB3 ASP- 36 - HN THR 79 8.31 +/- 0.77 0.253% * 0.3380% (0.20 0.02 0.02) = 0.001% HB2 PHE 34 - HN THR 79 10.32 +/- 0.52 0.061% * 0.8314% (0.49 0.02 0.02) = 0.001% HE3 LYS+ 20 - HN THR 79 18.09 +/- 0.72 0.002% * 1.5768% (0.92 0.02 0.02) = 0.000% HB2 ASP- 25 - HN THR 79 26.41 +/- 0.57 0.000% * 1.6743% (0.98 0.02 0.02) = 0.000% HG2 MET 118 - HN THR 79 53.38 +/-11.82 0.000% * 0.6411% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.961, support = 4.5, residual support = 29.6: O HA LYS+ 81 - HN ASP- 82 3.56 +/- 0.02 99.718% * 99.1914% (0.96 4.50 29.55) = 99.999% kept HB3 SER 69 - HN ASP- 82 9.55 +/- 0.47 0.280% * 0.3600% (0.78 0.02 0.02) = 0.001% HB2 TRP 51 - HN ASP- 82 21.90 +/- 0.42 0.002% * 0.4486% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.302, support = 0.0102, residual support = 0.0102: HA ILE 48 - HN ASP- 82 20.11 +/- 0.31 32.134% * 68.5680% (0.59 0.02 0.02) = 50.810% kept HA VAL 62 - HN ASP- 82 17.75 +/- 0.54 67.866% * 31.4320% (0.27 0.02 0.02) = 49.190% Distance limit 5.50 A violated in 20 structures by 14.61 A, eliminated. Peak unassigned. Peak 1280 (1.31, 7.53, 115.71 ppm): 6 chemical-shift based assignments, quality = 0.194, support = 4.42, residual support = 29.6: HG2 LYS+ 81 - HN ASP- 82 2.39 +/- 0.71 99.945% * 93.3642% (0.19 4.42 29.55) = 99.999% kept QG2 THR 46 - HN ASP- 82 11.51 +/- 0.37 0.051% * 1.7094% (0.78 0.02 0.02) = 0.001% HB2 ARG+ 22 - HN ASP- 82 18.13 +/- 0.61 0.002% * 0.9571% (0.44 0.02 0.02) = 0.000% QB ALA 103 - HN ASP- 82 21.71 +/- 0.86 0.001% * 1.9706% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN ASP- 82 25.51 +/- 1.67 0.001% * 1.4664% (0.67 0.02 0.02) = 0.000% HG13 ILE 101 - HN ASP- 82 22.22 +/- 0.32 0.001% * 0.5323% (0.24 0.02 0.02) = 0.000% Reference assignment not found: HG3 LYS+ 81 - HN ASP- 82 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1281 (0.89, 7.59, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.872, support = 0.529, residual support = 1.06: * QG2 VAL 40 - HN LYS+ 78 4.38 +/- 0.22 94.162% * 82.1604% (0.87 0.53 1.06) = 99.828% kept QG1 VAL 80 - HN LYS+ 78 8.04 +/- 0.98 3.154% * 3.1610% (0.89 0.02 0.02) = 0.129% QD1 LEU 67 - HN LYS+ 78 10.16 +/- 0.44 0.663% * 2.7359% (0.77 0.02 0.02) = 0.023% QG2 VAL 80 - HN LYS+ 78 8.50 +/- 0.30 1.829% * 0.6482% (0.18 0.02 0.02) = 0.015% QG1 VAL 47 - HN LYS+ 78 14.26 +/- 0.38 0.084% * 2.9375% (0.83 0.02 0.02) = 0.003% QG2 VAL 87 - HN LYS+ 78 17.13 +/- 0.46 0.027% * 3.0985% (0.87 0.02 0.02) = 0.001% QG2 ILE 100 - HN LYS+ 78 14.70 +/- 1.12 0.081% * 0.5054% (0.14 0.02 0.02) = 0.001% QG2 VAL 125 - HN LYS+ 78 53.34 +/-15.06 0.000% * 2.2499% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LYS+ 78 50.56 +/-11.58 0.000% * 2.5032% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1282 (0.90, 9.03, 108.30 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 1.08, residual support = 13.2: QG2 VAL 40 - HN THR 79 4.38 +/- 0.27 70.084% * 90.2042% (0.99 1.09 13.26) = 99.558% kept QG1 VAL 80 - HN THR 79 5.90 +/- 0.46 13.123% * 1.5043% (0.90 0.02 24.66) = 0.311% QG2 VAL 80 - HN THR 79 5.61 +/- 0.17 16.236% * 0.4664% (0.28 0.02 24.66) = 0.119% QD1 LEU 67 - HN THR 79 10.60 +/- 0.54 0.357% * 1.5484% (0.92 0.02 0.02) = 0.009% QG2 VAL 87 - HN THR 79 13.91 +/- 0.42 0.070% * 1.6625% (0.99 0.02 0.02) = 0.002% QG1 VAL 47 - HN THR 79 14.39 +/- 0.44 0.056% * 1.6188% (0.96 0.02 0.02) = 0.001% HG12 ILE 68 - HN THR 79 13.75 +/- 0.68 0.073% * 0.2588% (0.15 0.02 0.02) = 0.000% QG2 VAL 125 - HN THR 79 54.13 +/-14.56 0.000% * 0.9497% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN THR 79 51.68 +/-10.87 0.000% * 1.4550% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 79 40.08 +/- 4.12 0.000% * 0.3320% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.122, support = 6.83, residual support = 39.2: HB3 GLU- 18 - HN ILE 19 2.38 +/- 0.36 85.096% * 83.0275% (0.12 6.84 39.33) = 99.740% kept * O HB2 LEU 17 - HN LEU 17 3.79 +/- 0.12 6.602% * 1.9771% (1.00 0.02 99.44) = 0.184% HB2 LEU 17 - HN ILE 19 3.82 +/- 0.32 7.025% * 0.7098% (0.36 0.02 20.79) = 0.070% HB3 GLU- 18 - HN LEU 17 6.61 +/- 0.34 0.206% * 0.6759% (0.34 0.02 36.81) = 0.002% HB2 ARG+ 84 - HN ILE 19 5.50 +/- 0.90 0.670% * 0.1978% (0.10 0.02 0.02) = 0.002% HG2 ARG+ 84 - HN ILE 19 7.55 +/- 1.04 0.278% * 0.2196% (0.11 0.02 0.02) = 0.001% HB3 LEU 23 - HN LEU 17 12.44 +/- 0.54 0.006% * 1.7771% (0.90 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LEU 17 10.36 +/- 0.69 0.014% * 0.5509% (0.28 0.02 0.36) = 0.000% HG2 ARG+ 84 - HN LEU 17 12.40 +/- 1.09 0.009% * 0.6116% (0.31 0.02 0.36) = 0.000% HB3 GLU- 18 - HN THR 96 9.35 +/- 0.70 0.039% * 0.1282% (0.06 0.02 0.02) = 0.000% HB2 LEU 17 - HN THR 96 11.55 +/- 0.36 0.008% * 0.3749% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN THR 96 10.12 +/- 0.61 0.020% * 0.1045% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 84 - HN THR 96 11.16 +/- 0.87 0.014% * 0.1160% (0.06 0.02 0.02) = 0.000% HB3 LEU 23 - HN ILE 19 14.20 +/- 0.36 0.002% * 0.6380% (0.32 0.02 0.02) = 0.000% HD3 PRO 59 - HN LEU 17 17.14 +/- 0.54 0.001% * 1.8744% (0.94 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LEU 17 13.40 +/- 1.09 0.004% * 0.3057% (0.15 0.02 0.02) = 0.000% HB ILE 48 - HN LEU 17 17.74 +/- 0.39 0.001% * 1.5143% (0.76 0.02 0.02) = 0.000% HB3 LEU 23 - HN THR 96 14.41 +/- 0.29 0.002% * 0.3370% (0.17 0.02 0.02) = 0.000% HB ILE 48 - HN ILE 19 15.87 +/- 0.37 0.001% * 0.5437% (0.27 0.02 0.02) = 0.000% HD3 PRO 59 - HN ILE 19 17.03 +/- 0.60 0.001% * 0.6730% (0.34 0.02 0.02) = 0.000% HD3 PRO 59 - HN THR 96 18.66 +/- 0.45 0.000% * 0.3554% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ILE 19 16.55 +/- 1.17 0.001% * 0.1098% (0.06 0.02 0.02) = 0.000% HB ILE 48 - HN THR 96 19.58 +/- 0.57 0.000% * 0.2871% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN THR 96 20.72 +/- 0.86 0.000% * 0.0580% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LEU 17 47.39 +/-10.06 0.000% * 1.8292% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ILE 19 48.17 +/- 9.79 0.000% * 0.6567% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN THR 96 50.12 +/-11.31 0.000% * 0.3468% (0.17 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.88 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 = 4.68, residual support = 38.1: * O HA VAL 40 - HN SER 41 3.55 +/- 0.01 98.708% * 98.1205% (0.69 4.68 38.13) = 99.994% kept HA VAL 80 - HN SER 41 7.91 +/- 0.36 0.842% * 0.3953% (0.65 0.02 0.02) = 0.003% HA VAL 62 - HN SER 41 8.96 +/- 0.46 0.402% * 0.6097% (1.00 0.02 0.02) = 0.003% HA ILE 48 - HN SER 41 13.20 +/- 0.22 0.037% * 0.5300% (0.87 0.02 0.02) = 0.000% HA1 GLY 71 - HN SER 41 16.89 +/- 0.26 0.009% * 0.1360% (0.22 0.02 0.02) = 0.000% HD3 PRO 31 - HN SER 41 20.41 +/- 0.31 0.003% * 0.2084% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.792, support = 4.38, residual support = 7.94: QG2 THR 39 - HN VAL 40 3.68 +/- 0.13 96.056% * 97.0798% (0.79 4.39 7.94) = 99.980% kept HG2 LYS+ 78 - HN VAL 40 8.54 +/- 1.20 1.991% * 0.5230% (0.94 0.02 1.06) = 0.011% HG3 LYS+ 81 - HN VAL 40 7.63 +/- 1.28 1.838% * 0.4015% (0.72 0.02 0.02) = 0.008% HG13 ILE 68 - HN VAL 40 12.51 +/- 0.62 0.065% * 0.3353% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN VAL 40 14.59 +/- 0.36 0.026% * 0.5336% (0.95 0.02 0.02) = 0.000% HB3 LEU 17 - HN VAL 40 16.91 +/- 0.41 0.011% * 0.4618% (0.83 0.02 0.02) = 0.000% QB ALA 11 - HN VAL 40 19.94 +/- 1.25 0.004% * 0.5419% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN VAL 40 17.41 +/- 0.59 0.009% * 0.1231% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.96, residual support = 13.3: QG2 THR 79 - HN VAL 40 2.94 +/- 0.49 99.657% * 99.2376% (0.83 2.96 13.26) = 99.998% kept QG2 THR 95 - HN VAL 40 8.15 +/- 0.28 0.330% * 0.5835% (0.72 0.02 0.02) = 0.002% QG2 THR 61 - HN VAL 40 14.02 +/- 0.44 0.013% * 0.1789% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.94, support = 2.43, residual support = 8.26: * QD1 LEU 67 - HN ILE 100 4.09 +/- 0.15 76.809% * 94.5502% (0.94 2.44 8.27) = 99.828% kept QG1 VAL 47 - HN ILE 100 5.84 +/- 0.41 9.515% * 0.7359% (0.89 0.02 0.02) = 0.096% HG12 ILE 68 - HN ILE 100 5.62 +/- 0.38 12.622% * 0.3994% (0.48 0.02 0.02) = 0.069% QG2 VAL 40 - HN ILE 100 9.85 +/- 0.33 0.405% * 0.6853% (0.83 0.02 0.02) = 0.004% QG1 VAL 80 - HN ILE 100 11.46 +/- 0.91 0.180% * 0.3994% (0.48 0.02 0.02) = 0.001% QG2 VAL 80 - HN ILE 100 13.21 +/- 0.55 0.070% * 0.5636% (0.68 0.02 0.02) = 0.001% QG1 VAL 105 - HN ILE 100 11.50 +/- 1.13 0.187% * 0.1624% (0.20 0.02 0.02) = 0.000% QD1 LEU 17 - HN ILE 100 11.95 +/- 0.21 0.126% * 0.1827% (0.22 0.02 0.02) = 0.000% QG2 VAL 105 - HN ILE 100 13.19 +/- 1.06 0.080% * 0.2046% (0.25 0.02 0.02) = 0.000% QG2 VAL 87 - HN ILE 100 21.27 +/- 0.49 0.004% * 0.6853% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 100 27.06 +/- 3.49 0.002% * 0.4645% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 100 40.35 +/- 9.66 0.000% * 0.8043% (0.98 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 100 46.05 +/-13.06 0.002% * 0.1624% (0.20 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1290 (1.17, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.834, support = 0.983, residual support = 19.7: HB2 LEU 74 - HN LEU 67 4.26 +/- 0.23 94.767% * 92.8522% (0.84 0.98 19.69) = 99.870% kept HB2 LEU 43 - HN LEU 67 7.22 +/- 0.46 4.406% * 2.2384% (0.99 0.02 0.02) = 0.112% HG3 PRO 59 - HN LEU 67 9.75 +/- 0.60 0.757% * 1.9590% (0.87 0.02 0.02) = 0.017% QG2 THR 106 - HN LEU 67 17.62 +/- 2.15 0.035% * 2.2534% (1.00 0.02 0.02) = 0.001% QB ALA 33 - HN LEU 67 16.07 +/- 0.26 0.034% * 0.6970% (0.31 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1291 (4.25, 8.83, 118.01 ppm): 20 chemical-shift based assignments, quality = 0.995, support = 1.88, residual support = 6.94: * O HA PRO 59 - HN LYS+ 60 2.54 +/- 0.20 98.615% * 89.9049% (1.00 1.88 6.94) = 99.993% kept HA GLU- 64 - HN LYS+ 60 5.42 +/- 0.40 1.281% * 0.4653% (0.48 0.02 5.51) = 0.007% HA SER 49 - HN LYS+ 60 9.19 +/- 0.39 0.053% * 0.6184% (0.64 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 60 11.30 +/- 0.56 0.015% * 0.3404% (0.35 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 60 13.00 +/- 0.49 0.007% * 0.6941% (0.72 0.02 0.02) = 0.000% HA GLU- 107 - HN LYS+ 60 15.16 +/- 2.88 0.005% * 0.7985% (0.83 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 60 16.45 +/- 3.11 0.005% * 0.8573% (0.89 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 60 11.85 +/- 0.54 0.011% * 0.3261% (0.34 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 60 16.41 +/- 1.00 0.002% * 0.8573% (0.89 0.02 0.02) = 0.000% HA GLU- 109 - HN LYS+ 60 17.55 +/- 3.09 0.002% * 0.4286% (0.45 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 60 16.49 +/- 0.66 0.002% * 0.5029% (0.52 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 60 18.96 +/- 0.89 0.001% * 0.8292% (0.86 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 60 14.80 +/- 0.55 0.003% * 0.1674% (0.17 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 60 23.29 +/- 2.05 0.000% * 0.8573% (0.89 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 60 25.96 +/- 1.91 0.000% * 0.8824% (0.92 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 60 22.93 +/- 0.77 0.000% * 0.1674% (0.17 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 60 24.95 +/- 0.65 0.000% * 0.1475% (0.15 0.02 0.02) = 0.000% HA ASN 119 - HN LYS+ 60 37.85 +/- 7.86 0.000% * 0.7985% (0.83 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 60 27.20 +/- 0.77 0.000% * 0.1674% (0.17 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 60 28.60 +/- 1.53 0.000% * 0.1892% (0.20 0.02 0.02) = 0.000% Distance limit 4.41 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 = 3.78, residual support = 28.2: * O HB3 LEU 90 - HN LEU 90 3.33 +/- 0.17 99.942% * 93.2958% (0.45 3.78 28.23) = 100.000% kept HG LEU 17 - HN LEU 90 14.87 +/- 1.04 0.014% * 1.0163% (0.92 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 90 15.14 +/- 1.14 0.012% * 1.0414% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LEU 90 15.16 +/- 1.10 0.012% * 0.7562% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LEU 90 19.14 +/- 1.59 0.003% * 0.8816% (0.80 0.02 0.02) = 0.000% QB ALA 42 - HN LEU 90 19.01 +/- 0.90 0.003% * 0.5792% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LEU 90 16.73 +/- 1.06 0.007% * 0.2451% (0.22 0.02 0.02) = 0.000% HG12 ILE 29 - HN LEU 90 19.40 +/- 0.96 0.003% * 0.5792% (0.53 0.02 0.02) = 0.000% HG13 ILE 29 - HN LEU 90 19.41 +/- 1.02 0.003% * 0.3755% (0.34 0.02 0.02) = 0.000% QG2 THR 24 - HN LEU 90 24.80 +/- 0.77 0.001% * 0.2745% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LEU 90 34.97 +/- 1.01 0.000% * 0.9550% (0.87 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1293 (1.37, 7.88, 121.81 ppm): 8 chemical-shift based assignments, quality = 0.594, support = 0.0119, residual support = 0.0119: QB ALA 11 - HN LEU 90 11.50 +/- 3.35 53.587% * 16.8023% (1.00 0.02 0.02) = 59.476% kept HB3 LEU 17 - HN LEU 90 13.18 +/- 1.05 24.549% * 15.5105% (0.92 0.02 0.02) = 25.151% HB3 LYS+ 20 - HN LEU 90 16.30 +/- 0.88 6.841% * 16.7650% (1.00 0.02 0.02) = 7.576% HG3 LYS+ 81 - HN LEU 90 18.89 +/- 1.58 3.295% * 14.0345% (0.83 0.02 0.02) = 3.055% QG2 THR 39 - HN LEU 90 19.19 +/- 0.81 2.703% * 11.5417% (0.69 0.02 0.02) = 2.061% HD3 LYS+ 20 - HN LEU 90 16.29 +/- 1.38 7.403% * 2.5925% (0.15 0.02 0.02) = 1.268% HG2 LYS+ 78 - HN LEU 90 22.08 +/- 1.48 1.272% * 14.5748% (0.87 0.02 0.02) = 1.225% HG13 ILE 68 - HN LEU 90 26.86 +/- 1.02 0.350% * 8.1786% (0.49 0.02 0.02) = 0.189% Distance limit 5.50 A violated in 19 structures by 6.00 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 18.39 +/- 0.73 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 12.89 A, eliminated. Peak unassigned. Peak 1295 (1.61, 8.29, 124.59 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 32 - HN ALA 91 17.17 +/- 1.60 24.271% * 12.9159% (0.79 0.02 0.02) = 34.108% HB3 LYS+ 32 - HN ALA 91 16.13 +/- 1.37 34.975% * 5.5883% (0.34 0.02 0.02) = 21.266% HG3 LYS+ 78 - HN ALA 91 19.61 +/- 1.01 11.156% * 12.4370% (0.76 0.02 0.02) = 15.097% HG LEU 43 - HN ALA 91 18.73 +/- 1.06 14.200% * 8.4299% (0.52 0.02 0.02) = 13.025% HB3 PRO 52 - HN ALA 91 22.36 +/- 1.25 5.108% * 14.3697% (0.88 0.02 0.02) = 7.986% HB ILE 68 - HN ALA 91 22.86 +/- 0.68 4.434% * 8.4299% (0.52 0.02 0.02) = 4.067% HG LEU 23 - HN ALA 91 22.60 +/- 1.47 4.801% * 6.6756% (0.41 0.02 0.02) = 3.487% HG12 ILE 101 - HN ALA 91 29.49 +/- 0.95 0.935% * 7.8339% (0.48 0.02 0.02) = 0.797% HG2 LYS+ 110 - HN ALA 91 47.65 +/- 4.53 0.082% * 14.8898% (0.91 0.02 0.02) = 0.134% HB VAL 122 - HN ALA 91 64.60 +/-13.88 0.037% * 8.4299% (0.52 0.02 0.02) = 0.034% Peak unassigned. Peak 1296 (4.24, 8.29, 124.59 ppm): Eliminated by volume filter. No tentative assignment possible. 15 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLU- 10 - HN ALA 91 13.96 +/- 3.65 34.290% * 9.8614% (0.91 0.02 0.02) = 48.699% HA ALA 11 - HN ALA 91 14.43 +/- 3.42 25.918% * 6.3936% (0.59 0.02 0.02) = 23.865% HA GLU- 12 - HN ALA 91 13.77 +/- 2.84 33.013% * 4.4310% (0.41 0.02 0.02) = 21.067% HA ALA 42 - HN ALA 91 24.60 +/- 1.30 1.314% * 9.5381% (0.88 0.02 0.02) = 1.805% HA GLU- 54 - HN ALA 91 26.39 +/- 1.30 0.928% * 9.8614% (0.91 0.02 0.02) = 1.317% HA SER 49 - HN ALA 91 27.44 +/- 1.22 0.689% * 9.1234% (0.84 0.02 0.02) = 0.905% HA ASN 76 - HN ALA 91 27.35 +/- 0.99 0.762% * 5.5955% (0.52 0.02 0.02) = 0.614% HB3 SER 49 - HN ALA 91 26.37 +/- 1.33 0.868% * 4.1438% (0.38 0.02 0.02) = 0.518% HA GLU- 75 - HN ALA 91 24.56 +/- 1.07 1.411% * 2.4644% (0.23 0.02 0.02) = 0.501% HA PRO 59 - HN ALA 91 31.09 +/- 1.11 0.337% * 8.5731% (0.79 0.02 0.02) = 0.417% HA GLU- 64 - HN ALA 91 32.38 +/- 0.87 0.263% * 2.2004% (0.20 0.02 0.02) = 0.083% HA LYS+ 108 - HN ALA 91 44.72 +/- 2.61 0.054% * 9.8614% (0.91 0.02 0.02) = 0.077% HA GLU- 109 - HN ALA 91 45.32 +/- 3.08 0.057% * 7.5531% (0.70 0.02 0.02) = 0.062% HA GLU- 107 - HN ALA 91 43.72 +/- 2.38 0.070% * 5.1998% (0.48 0.02 0.02) = 0.053% HA ASN 119 - HN ALA 91 59.50 +/-11.69 0.026% * 5.1998% (0.48 0.02 0.02) = 0.019% Reference assignment not found: HA ALA 91 - HN ALA 91 Peak unassigned. Peak 1297 (-0.03, 8.80, 119.98 ppm): 1 chemical-shift based assignment, quality = 0.689, support = 5.11, residual support = 54.4: * QD1 LEU 74 - HN SER 69 2.79 +/- 0.26 100.000% *100.0000% (0.69 5.11 54.38) = 100.000% kept Distance limit 5.50 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 = 4.8, residual support = 44.5: * O HA TYR 83 - HN TYR 83 2.90 +/- 0.03 99.746% * 98.0734% (0.34 4.80 44.54) = 99.998% kept HA PRO 35 - HN TYR 83 7.98 +/- 0.39 0.241% * 0.6780% (0.57 0.02 0.02) = 0.002% HA ASN 89 - HN TYR 83 13.44 +/- 1.58 0.013% * 0.2097% (0.17 0.02 0.02) = 0.000% HA LYS+ 120 - HN TYR 83 56.46 +/-13.23 0.000% * 1.0389% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.819, support = 2.79, residual support = 19.6: HB THR 79 - HN ASP- 82 3.34 +/- 0.16 99.776% * 97.3546% (0.82 2.79 19.65) = 99.999% kept HA SER 77 - HN ASP- 82 9.44 +/- 0.21 0.201% * 0.4067% (0.48 0.02 0.02) = 0.001% HB THR 46 - HN ASP- 82 13.74 +/- 0.42 0.022% * 0.7714% (0.90 0.02 0.02) = 0.000% HA LYS+ 55 - HN ASP- 82 26.05 +/- 0.96 0.000% * 0.8282% (0.97 0.02 0.02) = 0.000% HA ALA 103 - HN ASP- 82 27.02 +/- 1.31 0.000% * 0.2323% (0.27 0.02 0.02) = 0.000% HA CYS 123 - HN ASP- 82 60.86 +/-15.12 0.000% * 0.4067% (0.48 0.02 0.02) = 0.000% Reference assignment not found: HA THR 79 - HN ASP- 82 Distance limit 5.50 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 = 0.639, support = 5.17, residual support = 28.0: QG2 VAL 80 - HN LYS+ 81 2.19 +/- 0.06 75.178% * 89.5323% (0.64 5.20 28.12) = 99.516% kept QG2 VAL 62 - HN GLU- 45 3.52 +/- 0.40 6.082% * 4.4578% (0.04 3.71 28.17) = 0.401% QG2 VAL 105 - HN THR 106 3.19 +/- 0.70 16.933% * 0.3027% (0.56 0.02 1.72) = 0.076% QG1 VAL 105 - HN THR 106 4.13 +/- 0.15 1.726% * 0.3000% (0.56 0.02 1.72) = 0.008% QD1 LEU 17 - HN LYS+ 81 12.49 +/- 0.37 0.002% * 0.4733% (0.88 0.02 0.02) = 0.000% QG2 ILE 29 - HN LYS+ 81 12.07 +/- 0.35 0.003% * 0.2877% (0.54 0.02 0.02) = 0.000% QG2 VAL 80 - HN GLU- 45 8.21 +/- 0.40 0.029% * 0.0228% (0.04 0.02 0.02) = 0.000% QG2 VAL 62 - HN LYS+ 81 13.11 +/- 0.48 0.002% * 0.3625% (0.68 0.02 0.02) = 0.000% QG2 VAL 73 - HN LYS+ 81 13.36 +/- 0.68 0.002% * 0.3069% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 106 14.55 +/- 2.33 0.002% * 0.2528% (0.47 0.02 0.02) = 0.000% QG2 VAL 62 - HN THR 106 14.53 +/- 1.56 0.001% * 0.2313% (0.43 0.02 0.02) = 0.000% HG12 ILE 68 - HN LYS+ 81 15.60 +/- 0.46 0.001% * 0.4254% (0.79 0.02 0.02) = 0.000% QG2 VAL 73 - HN THR 106 17.22 +/- 2.65 0.001% * 0.1958% (0.36 0.02 0.02) = 0.000% QG2 VAL 99 - HN LYS+ 81 12.90 +/- 0.52 0.002% * 0.1183% (0.22 0.02 0.02) = 0.000% QG2 ILE 29 - HN GLU- 45 9.67 +/- 0.35 0.011% * 0.0191% (0.04 0.02 0.02) = 0.000% QG2 VAL 99 - HN GLU- 45 9.18 +/- 0.46 0.014% * 0.0078% (0.01 0.02 0.02) = 0.000% HG12 ILE 68 - HN THR 106 19.80 +/- 2.60 0.000% * 0.2715% (0.51 0.02 0.02) = 0.000% QD1 LEU 17 - HN GLU- 45 12.70 +/- 0.28 0.002% * 0.0314% (0.06 0.02 0.02) = 0.000% QG2 VAL 73 - HN GLU- 45 11.91 +/- 0.36 0.003% * 0.0203% (0.04 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLU- 45 12.95 +/- 0.39 0.002% * 0.0282% (0.05 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 45 14.11 +/- 2.05 0.002% * 0.0312% (0.06 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 81 23.08 +/- 1.60 0.000% * 0.4702% (0.88 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLU- 45 15.77 +/- 2.17 0.001% * 0.0315% (0.06 0.02 0.02) = 0.000% QG2 VAL 99 - HN THR 106 17.18 +/- 1.10 0.000% * 0.0755% (0.14 0.02 0.02) = 0.000% QG2 VAL 105 - HN LYS+ 81 24.79 +/- 1.68 0.000% * 0.4744% (0.88 0.02 0.02) = 0.000% QG2 ILE 29 - HN THR 106 21.69 +/- 1.18 0.000% * 0.1836% (0.34 0.02 0.02) = 0.000% QD1 LEU 17 - HN THR 106 23.89 +/- 1.07 0.000% * 0.3020% (0.56 0.02 0.02) = 0.000% QG2 VAL 80 - HN THR 106 24.16 +/- 1.26 0.000% * 0.2198% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN THR 106 31.12 +/- 6.83 0.000% * 0.0530% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LYS+ 81 39.84 +/- 4.08 0.000% * 0.3962% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 45 29.02 +/- 4.44 0.000% * 0.0263% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LYS+ 81 50.84 +/-10.01 0.000% * 0.0831% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 45 41.02 +/- 8.40 0.000% * 0.0055% (0.01 0.02 0.02) = 0.000% Distance limit 5.08 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 = 2.56, residual support = 29.1: O HB2 GLU- 75 - HN GLU- 75 3.74 +/- 0.08 99.501% * 71.6657% (0.24 2.56 29.13) = 99.993% kept HB2 PRO 116 - HN CYS 121 10.36 +/- 0.75 0.258% * 1.5531% (0.67 0.02 0.02) = 0.006% HB2 PRO 116 - HN VAL 122 14.16 +/- 0.99 0.039% * 1.0595% (0.46 0.02 0.02) = 0.001% HG3 PRO 116 - HN CYS 121 12.87 +/- 0.85 0.068% * 0.2946% (0.13 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 75 15.57 +/- 0.37 0.019% * 0.8488% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 75 15.14 +/- 1.52 0.030% * 0.5252% (0.23 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 75 15.67 +/- 0.91 0.020% * 0.3560% (0.15 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 75 17.99 +/- 0.44 0.008% * 0.7511% (0.32 0.02 0.02) = 0.000% HB2 PRO 35 - HN GLU- 75 15.70 +/- 0.23 0.018% * 0.1928% (0.08 0.02 0.02) = 0.000% HB2 PRO 112 - HN CYS 121 21.63 +/- 1.88 0.003% * 0.8606% (0.37 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 122 16.63 +/- 1.04 0.014% * 0.2010% (0.09 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 75 21.99 +/- 1.39 0.003% * 0.7993% (0.34 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 22.66 +/- 2.68 0.004% * 0.5691% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 75 21.56 +/- 1.04 0.003% * 0.3882% (0.17 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 122 24.86 +/- 2.21 0.001% * 0.5871% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN CYS 121 42.45 +/-11.34 0.001% * 1.0204% (0.44 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 122 25.87 +/- 3.05 0.001% * 0.3882% (0.17 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 75 23.87 +/- 0.33 0.001% * 0.3560% (0.15 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 121 43.03 +/-10.83 0.000% * 1.4594% (0.63 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 122 45.81 +/-11.67 0.000% * 0.9956% (0.43 0.02 0.02) = 0.000% HB3 GLN 102 - HN CYS 121 43.06 +/-11.47 0.000% * 0.6917% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN VAL 122 44.91 +/-11.94 0.000% * 0.6961% (0.30 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 49.69 +/-12.66 0.000% * 1.0884% (0.47 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 75 45.37 +/-10.22 0.000% * 0.7993% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 40.10 +/- 9.01 0.000% * 0.7543% (0.33 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLU- 75 25.64 +/- 0.60 0.001% * 0.1714% (0.07 0.02 0.02) = 0.000% HB3 GLN 102 - HN VAL 122 45.73 +/-12.31 0.000% * 0.4718% (0.20 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 47.79 +/-10.73 0.000% * 1.6491% (0.71 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN CYS 121 42.56 +/-10.53 0.000% * 0.3330% (0.14 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 75 37.66 +/- 6.30 0.000% * 0.4429% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 42.92 +/- 9.71 0.000% * 0.5146% (0.22 0.02 0.02) = 0.000% HB2 GLU- 10 - HN CYS 121 50.18 +/-11.75 0.000% * 1.5531% (0.67 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 52.14 +/-13.31 0.000% * 0.7425% (0.32 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 75 28.80 +/- 1.89 0.001% * 0.1336% (0.06 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 50.39 +/-11.48 0.000% * 1.1250% (0.49 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 75 36.71 +/- 6.03 0.000% * 0.2929% (0.13 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 122 52.68 +/-12.53 0.000% * 1.0595% (0.46 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 75 44.07 +/- 9.32 0.000% * 0.1516% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 122 45.32 +/-11.10 0.000% * 0.2271% (0.10 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 50.38 +/-10.98 0.000% * 0.6917% (0.30 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 52.85 +/-11.71 0.000% * 0.4718% (0.20 0.02 0.02) = 0.000% HB VAL 13 - HN CYS 121 55.68 +/-13.05 0.000% * 0.2596% (0.11 0.02 0.02) = 0.000% HB2 PRO 35 - HN CYS 121 55.37 +/-11.15 0.000% * 0.3746% (0.16 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 122 58.18 +/-13.61 0.000% * 0.1771% (0.08 0.02 0.02) = 0.000% HB2 PRO 35 - HN VAL 122 57.54 +/-11.91 0.000% * 0.2555% (0.11 0.02 0.02) = 0.000% Distance limit 5.09 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) * HN VAL 122 - HN VAL 122 (0.20) Peak 1304 (6.73, 8.07, 122.58 ppm): 6 chemical-shift based assignments, quality = 0.761, support = 0.75, residual support = 0.75: * QE TYR 83 - HN GLU- 75 5.02 +/- 0.30 99.796% * 91.6452% (0.76 0.75 0.75) = 99.996% kept HZ3 TRP 51 - HN GLU- 75 14.22 +/- 0.36 0.202% * 1.7126% (0.53 0.02 0.02) = 0.004% QE TYR 83 - HN CYS 121 48.67 +/-11.67 0.001% * 2.6945% (0.84 0.02 0.02) = 0.000% HZ3 TRP 51 - HN CYS 121 43.31 +/- 9.66 0.001% * 1.8883% (0.59 0.02 0.02) = 0.000% QE TYR 83 - HN VAL 122 50.87 +/-12.32 0.000% * 1.2108% (0.38 0.02 0.02) = 0.000% HZ3 TRP 51 - HN VAL 122 45.99 +/-10.42 0.001% * 0.8485% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. 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 = 0.026, support = 0.0101, residual support = 0.0101: HB3 ASN 89 - HD22 ASN 15 12.73 +/- 2.93 68.975% * 9.7022% (0.05 0.02 0.02) = 50.339% kept HE3 LYS+ 32 - HD22 ASN 15 15.72 +/- 2.06 28.881% * 21.1652% (0.11 0.02 0.02) = 45.980% HA2 GLY 58 - HD22 ASN 15 24.67 +/- 2.10 1.845% * 22.5741% (0.12 0.02 0.02) = 3.134% HB2 ASN 119 - HD22 ASN 15 52.51 +/-11.68 0.168% * 32.2126% (0.17 0.02 0.02) = 0.406% HE3 LYS+ 111 - HD22 ASN 15 42.56 +/- 5.48 0.131% * 14.3460% (0.08 0.02 0.02) = 0.141% Reference assignment not found: HB3 ASN 89 - HD22 ASN 89 Distance limit 5.50 A violated in 20 structures by 7.23 A, eliminated. Peak unassigned. Peak 1307 (2.78, 7.64, 112.96 ppm): 3 chemical-shift based assignments, quality = 0.212, support = 0.019, residual support = 0.019: HE3 LYS+ 32 - HD21 ASN 89 17.76 +/- 2.25 96.228% * 15.7012% (0.22 0.02 0.02) = 95.246% kept HA2 GLY 58 - HD21 ASN 89 31.08 +/- 3.03 3.588% * 17.5854% (0.25 0.02 0.02) = 3.977% HB2 ASN 119 - HD21 ASN 89 58.65 +/-10.51 0.185% * 66.7133% (0.95 0.02 0.02) = 0.777% Reference assignment not found: HB3 ASN 89 - HD21 ASN 89 Distance limit 4.58 A violated in 20 structures by 13.18 A, eliminated. Peak unassigned. Peak 1308 (7.88, 8.29, 124.59 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 3.18, residual support = 28.2: * T HN LEU 90 - HN ALA 91 4.53 +/- 0.07 86.818% * 98.4646% (0.88 3.19 28.19) = 99.918% kept HD22 ASN 89 - HN ALA 91 6.80 +/- 1.31 13.161% * 0.5351% (0.76 0.02 0.02) = 0.082% HN THR 38 - HN ALA 91 19.22 +/- 1.41 0.017% * 0.4652% (0.66 0.02 0.02) = 0.000% HN LYS+ 44 - HN ALA 91 23.45 +/- 1.19 0.005% * 0.5351% (0.76 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 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) Peak 1310 (7.81, 8.21, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.782, support = 3.37, residual support = 15.5: * T HN ALA 93 - HN VAL 94 4.32 +/- 0.04 99.282% * 98.1726% (0.78 3.37 15.51) = 99.999% kept HN VAL 87 - HN VAL 94 10.78 +/- 0.62 0.444% * 0.2760% (0.37 0.02 0.02) = 0.001% HN LYS+ 63 - HN VAL 105 12.49 +/- 1.29 0.214% * 0.0542% (0.07 0.02 0.02) = 0.000% HN LYS+ 55 - HN VAL 105 18.32 +/- 3.31 0.030% * 0.1532% (0.21 0.02 0.02) = 0.000% HN LYS+ 55 - HN VAL 94 22.75 +/- 0.96 0.005% * 0.5942% (0.80 0.02 0.02) = 0.000% T HN THR 46 - HN VAL 94 20.12 +/- 0.40 0.010% * 0.2531% (0.34 0.02 0.02) = 0.000% T HN THR 46 - HN VAL 105 19.53 +/- 1.70 0.013% * 0.0653% (0.09 0.02 0.02) = 0.000% HN LYS+ 63 - HN VAL 94 27.10 +/- 0.55 0.002% * 0.2100% (0.28 0.02 0.02) = 0.000% T HN ALA 93 - HN VAL 105 36.21 +/- 1.06 0.000% * 0.1502% (0.20 0.02 0.02) = 0.000% HN VAL 87 - HN VAL 105 38.27 +/- 1.52 0.000% * 0.0712% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1311 (4.27, 8.21, 121.46 ppm): 42 chemical-shift based assignments, quality = 0.776, support = 4.39, residual support = 76.5: * O HA VAL 94 - HN VAL 94 2.94 +/- 0.00 94.843% * 92.6881% (0.78 4.39 76.48) = 99.994% kept HA SER 85 - HN VAL 94 7.61 +/- 0.41 0.330% * 0.4364% (0.80 0.02 0.02) = 0.002% HA THR 106 - HN VAL 105 5.10 +/- 0.14 3.526% * 0.0384% (0.07 0.02 1.72) = 0.002% HA ARG+ 84 - HN VAL 94 7.96 +/- 0.62 0.269% * 0.4364% (0.80 0.02 0.02) = 0.001% HA LEU 90 - HN VAL 94 8.93 +/- 0.29 0.123% * 0.2951% (0.54 0.02 0.02) = 0.000% HA GLU- 107 - HN VAL 105 8.09 +/- 0.69 0.265% * 0.0904% (0.17 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 105 8.80 +/- 0.89 0.167% * 0.1221% (0.22 0.02 0.02) = 0.000% HA PRO 59 - HN VAL 105 9.19 +/- 2.53 0.295% * 0.0467% (0.09 0.02 0.02) = 0.000% HA ALA 11 - HN VAL 94 14.70 +/- 2.76 0.023% * 0.2951% (0.54 0.02 0.02) = 0.000% HA GLU- 10 - HN VAL 94 13.35 +/- 2.53 0.058% * 0.0852% (0.16 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 105 10.05 +/- 1.02 0.078% * 0.0218% (0.04 0.02 0.02) = 0.000% HA GLU- 56 - HN VAL 105 15.59 +/- 3.57 0.011% * 0.1243% (0.23 0.02 0.02) = 0.000% HA GLU- 75 - HN VAL 94 19.36 +/- 0.45 0.001% * 0.4696% (0.86 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 94 19.82 +/- 0.80 0.001% * 0.4364% (0.80 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 94 21.65 +/- 0.63 0.001% * 0.3342% (0.61 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 105 21.23 +/- 2.98 0.001% * 0.1117% (0.21 0.02 0.02) = 0.000% HA GLU- 56 - HN VAL 94 26.01 +/- 1.54 0.000% * 0.4855% (0.89 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 94 26.50 +/- 0.31 0.000% * 0.4769% (0.88 0.02 0.02) = 0.000% HA GLU- 75 - HN VAL 105 22.39 +/- 1.08 0.001% * 0.1202% (0.22 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 94 22.71 +/- 0.96 0.000% * 0.0852% (0.16 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 105 23.19 +/- 1.71 0.000% * 0.0856% (0.16 0.02 0.02) = 0.000% HA PRO 59 - HN VAL 94 25.92 +/- 0.60 0.000% * 0.1826% (0.34 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 105 19.95 +/- 3.33 0.002% * 0.0218% (0.04 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 94 23.76 +/- 0.48 0.000% * 0.1056% (0.19 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 105 20.18 +/- 2.76 0.001% * 0.0270% (0.05 0.02 0.02) = 0.000% HA ASN 119 - HN VAL 105 34.86 +/- 8.44 0.000% * 0.0904% (0.17 0.02 0.02) = 0.000% HA VAL 122 - HN VAL 105 39.99 +/-10.61 0.000% * 0.0856% (0.16 0.02 0.02) = 0.000% HA ARG+ 84 - HN VAL 105 30.17 +/- 1.35 0.000% * 0.1117% (0.21 0.02 0.02) = 0.000% HA GLU- 107 - HN VAL 94 38.20 +/- 2.99 0.000% * 0.3533% (0.65 0.02 0.02) = 0.000% HA CYS 121 - HN VAL 105 38.29 +/- 9.33 0.000% * 0.0346% (0.06 0.02 0.02) = 0.000% HA VAL 94 - HN VAL 105 31.29 +/- 1.11 0.000% * 0.1080% (0.20 0.02 0.02) = 0.000% HB3 CYS 121 - HN VAL 105 38.74 +/- 8.95 0.000% * 0.0512% (0.09 0.02 0.02) = 0.000% HA ALA 11 - HN VAL 105 32.12 +/- 2.70 0.000% * 0.0755% (0.14 0.02 0.02) = 0.000% HA THR 106 - HN VAL 94 36.20 +/- 2.05 0.000% * 0.1502% (0.28 0.02 0.02) = 0.000% HA SER 85 - HN VAL 105 34.27 +/- 1.26 0.000% * 0.1117% (0.21 0.02 0.02) = 0.000% HA VAL 122 - HN VAL 94 60.32 +/-14.98 0.000% * 0.3342% (0.61 0.02 0.02) = 0.000% HA ASN 119 - HN VAL 94 56.00 +/-12.24 0.000% * 0.3533% (0.65 0.02 0.02) = 0.000% HA GLU- 10 - HN VAL 105 29.80 +/- 2.98 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HB3 CYS 121 - HN VAL 94 58.63 +/-13.50 0.000% * 0.2000% (0.37 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 94 39.47 +/- 3.05 0.000% * 0.0852% (0.16 0.02 0.02) = 0.000% HA LEU 90 - HN VAL 105 38.50 +/- 1.57 0.000% * 0.0755% (0.14 0.02 0.02) = 0.000% HA CYS 121 - HN VAL 94 58.74 +/-13.44 0.000% * 0.1353% (0.25 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.368, support = 4.46, residual support = 76.5: * QG2 VAL 94 - HN VAL 94 3.47 +/- 0.59 92.296% * 95.3637% (0.37 4.46 76.48) = 99.987% kept QG2 ILE 101 - HN VAL 105 6.37 +/- 1.47 6.401% * 0.1039% (0.09 0.02 0.02) = 0.008% QD1 ILE 19 - HN VAL 94 8.03 +/- 0.80 0.871% * 0.3552% (0.31 0.02 0.02) = 0.004% HG12 ILE 19 - HN VAL 94 9.93 +/- 0.56 0.231% * 0.4668% (0.40 0.02 0.02) = 0.001% QG2 ILE 48 - HN VAL 105 12.28 +/- 2.10 0.099% * 0.2527% (0.22 0.02 0.02) = 0.000% QG2 ILE 68 - HN VAL 94 13.61 +/- 0.48 0.034% * 0.4281% (0.37 0.02 0.02) = 0.000% QG1 VAL 62 - HN VAL 105 13.09 +/- 0.93 0.048% * 0.2460% (0.21 0.02 0.02) = 0.000% QG1 VAL 62 - HN VAL 94 21.09 +/- 1.14 0.002% * 0.9612% (0.83 0.02 0.02) = 0.000% QG2 ILE 48 - HN VAL 94 21.36 +/- 0.37 0.002% * 0.9870% (0.85 0.02 0.02) = 0.000% QG2 ILE 68 - HN VAL 105 16.61 +/- 0.93 0.010% * 0.1096% (0.09 0.02 0.02) = 0.000% QG2 ILE 101 - HN VAL 94 21.34 +/- 0.23 0.002% * 0.4059% (0.35 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 105 23.08 +/- 1.35 0.001% * 0.0909% (0.08 0.02 0.02) = 0.000% QG2 VAL 94 - HN VAL 105 24.45 +/- 1.08 0.001% * 0.1096% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HN VAL 105 27.00 +/- 1.50 0.001% * 0.1195% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.796, support = 5.22, residual support = 30.1: * QG1 VAL 94 - HN THR 95 3.89 +/- 0.17 87.044% * 97.6746% (0.80 5.22 30.11) = 99.960% kept QD2 LEU 17 - HN THR 95 5.54 +/- 0.29 11.379% * 0.2644% (0.56 0.02 0.02) = 0.035% QD1 ILE 29 - HN THR 95 10.74 +/- 0.28 0.204% * 0.4578% (0.98 0.02 0.02) = 0.001% QG2 VAL 13 - HN THR 95 12.46 +/- 2.23 0.201% * 0.3740% (0.80 0.02 0.02) = 0.001% QD2 LEU 67 - HN THR 95 8.73 +/- 0.31 0.714% * 0.1040% (0.22 0.02 0.02) = 0.001% QD2 LEU 90 - HN THR 95 10.55 +/- 1.11 0.322% * 0.2094% (0.45 0.02 0.02) = 0.001% QG1 VAL 13 - HN THR 95 13.48 +/- 2.31 0.136% * 0.4578% (0.98 0.02 0.02) = 0.001% HG2 LYS+ 117 - HN THR 95 49.91 +/-10.10 0.000% * 0.4578% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 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) Peak 1316 (1.76, 8.74, 124.39 ppm): 11 chemical-shift based assignments, quality = 0.644, support = 0.013, residual support = 0.013: HD3 PRO 59 - HN GLU- 56 7.08 +/- 0.82 49.218% * 15.9985% (0.99 0.02 0.02) = 65.066% kept HB3 LEU 23 - HN GLU- 56 7.98 +/- 1.30 28.016% * 10.4419% (0.65 0.02 0.02) = 24.174% HG3 ARG+ 53 - HN GLU- 56 8.63 +/- 0.90 20.776% * 5.5059% (0.34 0.02 0.02) = 9.453% HB ILE 48 - HN GLU- 56 12.94 +/- 0.56 1.404% * 7.8568% (0.49 0.02 0.02) = 0.911% HB2 LEU 17 - HN GLU- 56 18.25 +/- 0.74 0.171% * 14.9003% (0.92 0.02 0.02) = 0.211% HB3 GLU- 18 - HN GLU- 56 21.79 +/- 1.04 0.060% * 9.7902% (0.61 0.02 0.02) = 0.048% HG2 PRO 31 - HN GLU- 56 18.79 +/- 0.73 0.153% * 3.1943% (0.20 0.02 0.02) = 0.040% HG3 LYS+ 63 - HN GLU- 56 19.60 +/- 1.16 0.125% * 3.5936% (0.22 0.02 0.02) = 0.037% HB2 ARG+ 84 - HN GLU- 56 24.24 +/- 1.38 0.033% * 8.4923% (0.53 0.02 0.02) = 0.023% HB2 LYS+ 117 - HN GLU- 56 34.53 +/- 8.30 0.021% * 11.0876% (0.69 0.02 0.02) = 0.020% HG2 ARG+ 84 - HN GLU- 56 25.84 +/- 1.64 0.022% * 9.1385% (0.57 0.02 0.02) = 0.016% Reference assignment not found: HB3 LYS+ 55 - HN GLU- 56 Distance limit 5.50 A violated in 19 structures by 1.58 A, eliminated. Peak unassigned. Peak 1317 (1.43, 7.81, 122.18 ppm): 13 chemical-shift based assignments, quality = 0.96, support = 3.26, residual support = 17.5: * HG3 LYS+ 55 - HN LYS+ 55 4.24 +/- 0.48 99.091% * 95.3132% (0.96 3.26 17.49) = 99.997% kept HG2 PRO 59 - HN LYS+ 55 10.46 +/- 0.86 0.554% * 0.2494% (0.41 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN LYS+ 55 13.89 +/- 0.61 0.095% * 0.5854% (0.96 0.02 0.02) = 0.001% HG13 ILE 48 - HN LYS+ 55 13.36 +/- 0.88 0.118% * 0.1513% (0.25 0.02 0.02) = 0.000% QG2 THR 38 - HN LYS+ 55 16.79 +/- 0.24 0.029% * 0.5262% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LYS+ 55 16.30 +/- 1.00 0.035% * 0.2494% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN LYS+ 55 18.66 +/- 0.82 0.016% * 0.4167% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LYS+ 55 27.71 +/- 6.13 0.009% * 0.5738% (0.94 0.02 0.02) = 0.000% HG LEU 67 - HN LYS+ 55 16.23 +/- 0.72 0.037% * 0.0936% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN LYS+ 55 28.00 +/- 5.26 0.004% * 0.6012% (0.99 0.02 0.02) = 0.000% QB ALA 91 - HN LYS+ 55 22.94 +/- 1.02 0.005% * 0.4857% (0.80 0.02 0.02) = 0.000% HG LEU 90 - HN LYS+ 55 26.55 +/- 2.02 0.002% * 0.5854% (0.96 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 55 22.02 +/- 0.39 0.006% * 0.1687% (0.28 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1318 (1.87, 7.21, 124.79 ppm): 14 chemical-shift based assignments, quality = 0.985, support = 3.22, residual support = 14.5: HD3 PRO 52 - HN TRP 51 4.88 +/- 0.20 80.283% * 96.3248% (0.99 3.22 14.51) = 99.897% kept HD2 PRO 59 - HN TRP 51 6.41 +/- 0.52 17.604% * 0.4383% (0.72 0.02 2.13) = 0.100% HB3 ARG+ 53 - HN TRP 51 9.47 +/- 0.28 1.561% * 0.0817% (0.13 0.02 0.02) = 0.002% HB3 LYS+ 60 - HN TRP 51 12.72 +/- 0.54 0.274% * 0.2265% (0.37 0.02 0.02) = 0.001% HB3 GLN 16 - HN TRP 51 14.93 +/- 1.08 0.113% * 0.2481% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN TRP 51 17.54 +/- 0.85 0.039% * 0.6022% (0.99 0.02 0.02) = 0.000% HG2 GLU- 18 - HN TRP 51 16.03 +/- 0.54 0.066% * 0.2481% (0.41 0.02 0.02) = 0.000% HB VAL 94 - HN TRP 51 19.32 +/- 0.81 0.022% * 0.4146% (0.68 0.02 0.02) = 0.000% HB2 PRO 104 - HN TRP 51 20.33 +/- 1.61 0.018% * 0.2706% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN TRP 51 22.89 +/- 0.32 0.008% * 0.2481% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HN TRP 51 27.86 +/- 5.53 0.006% * 0.1285% (0.21 0.02 0.02) = 0.000% HB2 PRO 112 - HN TRP 51 28.72 +/- 5.85 0.006% * 0.1106% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN TRP 51 42.23 +/-10.18 0.001% * 0.5235% (0.86 0.02 0.02) = 0.000% HB3 CYS 123 - HN TRP 51 47.46 +/-11.06 0.001% * 0.1344% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.361, support = 0.0162, residual support = 11.7: HG2 PRO 52 - HN TRP 51 6.93 +/- 0.04 69.135% * 24.2729% (0.45 0.02 14.51) = 80.835% kept HD3 LYS+ 55 - HN TRP 51 8.54 +/- 1.62 28.912% * 12.0536% (0.22 0.02 3.39) = 16.787% HB2 GLN 16 - HN TRP 51 15.71 +/- 0.87 0.553% * 46.9631% (0.86 0.02 0.02) = 1.252% HG13 ILE 19 - HN TRP 51 13.31 +/- 0.57 1.399% * 16.7104% (0.31 0.02 0.02) = 1.126% Reference assignment not found: HB3 GLU- 50 - HN TRP 51 Distance limit 5.50 A violated in 20 structures by 1.43 A, eliminated. Peak unassigned. Peak 1320 (0.80, 7.21, 124.79 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD2 LEU 17 - HN TRP 51 9.45 +/- 0.21 60.200% * 12.7190% (0.34 0.02 0.02) = 40.765% QD2 LEU 67 - HN TRP 51 10.75 +/- 0.36 28.152% * 27.0762% (0.72 0.02 0.02) = 40.582% QD1 ILE 100 - HN TRP 51 13.05 +/- 0.39 8.826% * 36.9574% (0.99 0.02 0.02) = 17.366% QG1 VAL 94 - HN TRP 51 16.38 +/- 0.56 2.257% * 6.5302% (0.17 0.02 0.02) = 0.785% QD2 LEU 90 - HN TRP 51 21.07 +/- 1.76 0.565% * 16.7171% (0.45 0.02 0.02) = 0.503% Peak unassigned. Peak 1321 (3.27, 9.28, 130.07 ppm): 4 chemical-shift based assignments, quality = 0.465, support = 6.11, residual support = 54.9: * HD3 ARG+ 22 - HN LEU 23 2.96 +/- 0.76 98.379% * 98.7420% (0.47 6.11 54.94) = 99.995% kept HD2 PRO 52 - HN LEU 23 6.72 +/- 0.28 1.587% * 0.2732% (0.39 0.02 9.03) = 0.004% HD3 ARG+ 53 - HN LEU 23 13.09 +/- 0.65 0.033% * 0.5550% (0.80 0.02 0.02) = 0.000% HE3 LYS+ 63 - HN LEU 23 22.02 +/- 0.77 0.001% * 0.4298% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1322 (1.21, 8.94, 125.29 ppm): 3 chemical-shift based assignments, quality = 0.937, support = 4.72, residual support = 113.5: * O HB3 ARG+ 22 - HN ARG+ 22 2.55 +/- 0.52 99.578% * 99.2445% (0.94 4.72 113.53) = 99.998% kept HG12 ILE 100 - HN ARG+ 22 7.80 +/- 1.28 0.281% * 0.3277% (0.73 0.02 0.02) = 0.001% HB2 LEU 67 - HN ARG+ 22 8.81 +/- 0.67 0.140% * 0.4278% (0.95 0.02 0.02) = 0.001% Distance limit 4.99 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 = 0.503, support = 3.74, residual support = 49.0: * HB VAL 99 - HN ARG+ 22 4.84 +/- 0.33 97.073% * 94.4146% (0.50 3.74 49.00) = 99.980% kept HB VAL 47 - HN ARG+ 22 9.27 +/- 0.63 2.296% * 0.6208% (0.62 0.02 0.02) = 0.016% HG2 GLN 102 - HN ARG+ 22 14.21 +/- 0.80 0.177% * 0.7684% (0.77 0.02 0.02) = 0.001% HB3 GLU- 75 - HN ARG+ 22 13.91 +/- 0.29 0.187% * 0.4477% (0.45 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN ARG+ 22 14.48 +/- 0.79 0.152% * 0.4671% (0.47 0.02 0.02) = 0.001% HB2 ASP- 82 - HN ARG+ 22 16.57 +/- 1.03 0.065% * 0.7334% (0.73 0.02 0.02) = 0.001% HG2 PRO 104 - HN ARG+ 22 19.96 +/- 1.27 0.024% * 0.9511% (0.95 0.02 0.02) = 0.000% HB3 PRO 104 - HN ARG+ 22 19.94 +/- 0.86 0.022% * 0.5433% (0.54 0.02 0.02) = 0.000% HG2 PRO 112 - HN ARG+ 22 33.64 +/- 5.55 0.002% * 0.9237% (0.92 0.02 0.02) = 0.000% HG2 MET 126 - HN ARG+ 22 61.93 +/-16.96 0.002% * 0.1299% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.33, residual support = 13.3: * HB3 PHE 21 - HN ARG+ 22 3.90 +/- 0.05 100.000% * 99.3442% (0.58 4.33 13.30) = 100.000% kept HB3 ASP- 115 - HN ARG+ 22 38.71 +/- 8.11 0.000% * 0.6558% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.923, support = 3.65, residual support = 16.4: HB2 HIS+ 98 - HN ARG+ 22 5.11 +/- 0.29 99.734% * 98.1398% (0.92 3.65 16.44) = 99.999% kept HB3 ASN 57 - HN ARG+ 22 15.40 +/- 2.22 0.197% * 0.4044% (0.69 0.02 0.02) = 0.001% HE3 LYS+ 60 - HN ARG+ 22 19.76 +/- 1.18 0.035% * 0.4831% (0.83 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN ARG+ 22 19.81 +/- 0.72 0.032% * 0.4459% (0.77 0.02 0.02) = 0.000% HB2 CYS 121 - HN ARG+ 22 48.71 +/-12.00 0.001% * 0.5268% (0.90 0.02 0.02) = 0.000% Reference assignment not found: HB2 PHE 21 - HN ARG+ 22 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1326 (1.65, 8.94, 125.29 ppm): 13 chemical-shift based assignments, quality = 0.937, support = 5.47, residual support = 113.5: * HG2 ARG+ 22 - HN ARG+ 22 3.37 +/- 0.79 83.828% * 98.2290% (0.94 5.47 113.53) = 99.969% kept HB3 MET 97 - HN ARG+ 22 5.35 +/- 0.40 8.373% * 0.1507% (0.39 0.02 0.02) = 0.015% HG LEU 23 - HN ARG+ 22 5.63 +/- 0.33 5.972% * 0.1643% (0.43 0.02 54.94) = 0.012% HB ILE 68 - HN ARG+ 22 7.61 +/- 0.28 1.059% * 0.1250% (0.33 0.02 0.02) = 0.002% HB ILE 100 - HN ARG+ 22 9.00 +/- 0.52 0.400% * 0.1928% (0.50 0.02 0.02) = 0.001% HB3 LYS+ 66 - HN ARG+ 22 10.52 +/- 0.37 0.149% * 0.2075% (0.54 0.02 0.02) = 0.000% HG LEU 43 - HN ARG+ 22 10.73 +/- 1.05 0.120% * 0.1250% (0.33 0.02 0.02) = 0.000% HG12 ILE 101 - HN ARG+ 22 11.83 +/- 0.20 0.071% * 0.1375% (0.36 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN ARG+ 22 15.74 +/- 0.98 0.012% * 0.2801% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ARG+ 22 16.22 +/- 0.78 0.010% * 0.0565% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ARG+ 22 18.01 +/- 0.41 0.005% * 0.0816% (0.21 0.02 0.02) = 0.000% HB3 MET 126 - HN ARG+ 22 61.63 +/-16.74 0.000% * 0.1250% (0.33 0.02 0.02) = 0.000% HB VAL 122 - HN ARG+ 22 51.80 +/-13.35 0.000% * 0.1250% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.326, support = 7.13, residual support = 54.9: HB2 ARG+ 22 - HN LEU 23 4.06 +/- 0.42 98.015% * 97.8896% (0.33 7.13 54.94) = 99.992% kept HB3 LYS+ 20 - HN LEU 23 8.25 +/- 0.20 1.618% * 0.3920% (0.47 0.02 0.02) = 0.007% HB3 LEU 17 - HN LEU 23 12.17 +/- 0.38 0.166% * 0.5532% (0.66 0.02 0.02) = 0.001% QB ALA 11 - HN LEU 23 12.86 +/- 2.27 0.188% * 0.3610% (0.43 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN LEU 23 22.50 +/- 0.59 0.004% * 0.6448% (0.77 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN LEU 23 19.78 +/- 0.64 0.009% * 0.1594% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.65, support = 0.0139, residual support = 0.0139: HD3 LYS+ 20 - HN LEU 23 7.31 +/- 0.98 50.822% * 15.7536% (0.94 0.02 0.02) = 69.328% kept HG13 ILE 100 - HN LEU 23 9.40 +/- 0.55 11.698% * 11.6705% (0.69 0.02 0.24) = 11.822% HB3 LYS+ 20 - HN LEU 23 8.25 +/- 0.20 22.923% * 3.1806% (0.19 0.02 0.02) = 6.313% HG LEU 67 - HN LEU 23 10.41 +/- 0.54 5.922% * 11.0398% (0.66 0.02 0.02) = 5.661% HG13 ILE 68 - HN LEU 23 11.02 +/- 0.46 4.204% * 13.9411% (0.83 0.02 0.02) = 5.076% QB ALA 11 - HN LEU 23 12.86 +/- 2.27 2.900% * 3.5781% (0.21 0.02 0.02) = 0.898% QB ALA 93 - HN LEU 23 16.36 +/- 0.27 0.392% * 11.6705% (0.69 0.02 0.02) = 0.396% QG2 THR 39 - HN LEU 23 18.16 +/- 0.24 0.206% * 11.0398% (0.66 0.02 0.02) = 0.197% HD3 LYS+ 44 - HN LEU 23 15.14 +/- 1.04 0.700% * 2.4798% (0.15 0.02 0.02) = 0.150% HG2 LYS+ 78 - HN LEU 23 19.78 +/- 0.64 0.125% * 7.8230% (0.47 0.02 0.02) = 0.085% QB ALA 37 - HN LEU 23 20.21 +/- 0.26 0.109% * 7.8230% (0.47 0.02 0.02) = 0.074% Distance limit 5.50 A violated in 20 structures by 1.81 A, eliminated. Peak unassigned. Peak 1329 (1.65, 9.28, 130.07 ppm): 13 chemical-shift based assignments, quality = 0.286, support = 4.17, residual support = 104.6: HG LEU 23 - HN LEU 23 3.25 +/- 0.75 77.441% * 31.7090% (0.46 6.68 167.78) = 62.371% kept * HG2 ARG+ 22 - HN LEU 23 4.25 +/- 0.48 21.964% * 67.4462% (0.93 6.98 54.94) = 37.628% HB ILE 100 - HN LEU 23 9.87 +/- 0.56 0.173% * 0.0949% (0.46 0.02 0.24) = 0.000% HB3 MET 97 - HN LEU 23 9.57 +/- 0.41 0.181% * 0.0732% (0.35 0.02 0.02) = 0.000% HB ILE 68 - HN LEU 23 10.59 +/- 0.30 0.103% * 0.0732% (0.35 0.02 0.02) = 0.000% HG12 ILE 101 - HN LEU 23 11.21 +/- 0.33 0.068% * 0.0801% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LEU 23 12.22 +/- 0.55 0.045% * 0.1026% (0.49 0.02 0.02) = 0.000% HG LEU 43 - HN LEU 23 13.88 +/- 0.94 0.020% * 0.0732% (0.35 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN LEU 23 19.41 +/- 0.91 0.003% * 0.1416% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LEU 23 20.54 +/- 0.75 0.002% * 0.0341% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN LEU 23 21.85 +/- 0.42 0.001% * 0.0386% (0.19 0.02 0.02) = 0.000% HB VAL 122 - HN LEU 23 49.41 +/-13.09 0.000% * 0.0732% (0.35 0.02 0.02) = 0.000% HB3 MET 126 - HN LEU 23 59.57 +/-15.86 0.000% * 0.0602% (0.29 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 0.978, support = 4.87, residual support = 12.8: * HB3 PRO 52 - HN GLU- 54 2.25 +/- 0.03 99.891% * 97.8919% (0.98 4.87 12.84) = 100.000% kept HG LEU 23 - HN GLU- 54 7.45 +/- 0.85 0.103% * 0.1373% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN GLU- 54 13.36 +/- 0.79 0.002% * 0.3808% (0.93 0.02 0.02) = 0.000% HG12 ILE 101 - HN GLU- 54 14.24 +/- 0.74 0.002% * 0.1655% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN GLU- 54 15.37 +/- 0.50 0.001% * 0.1960% (0.48 0.02 0.02) = 0.000% HG LEU 43 - HN GLU- 54 17.53 +/- 1.00 0.000% * 0.1805% (0.44 0.02 0.02) = 0.000% HB ILE 68 - HN GLU- 54 18.25 +/- 0.66 0.000% * 0.1805% (0.44 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 54 27.76 +/- 5.10 0.000% * 0.3946% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN GLU- 54 26.73 +/- 0.99 0.000% * 0.2923% (0.71 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 54 46.48 +/-11.40 0.000% * 0.1805% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.999, support = 4.65, residual support = 17.0: * O HB3 PRO 35 - HN ASP- 36 3.64 +/- 0.02 96.531% * 99.6105% (1.00 4.65 16.97) = 99.995% kept HB2 PHE 34 - HN ASP- 36 6.34 +/- 0.12 3.469% * 0.1322% (0.31 0.02 0.02) = 0.005% HG2 MET 118 - HN ASP- 36 54.11 +/-10.21 0.000% * 0.1761% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 36 43.44 +/- 5.30 0.000% * 0.0812% (0.19 0.02 0.02) = 0.000% Distance limit 5.22 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 = 0.329, support = 4.91, residual support = 26.9: HB3 LEU 17 - HN GLN 16 5.50 +/- 0.51 25.148% * 93.4014% (0.34 5.01 27.42) = 98.037% kept QB ALA 11 - HN GLN 16 4.51 +/- 1.03 67.270% * 0.6192% (0.56 0.02 0.02) = 1.739% HD3 LYS+ 20 - HN GLN 16 7.58 +/- 0.99 6.109% * 0.7513% (0.68 0.02 0.02) = 0.192% HB3 LYS+ 20 - HN GLN 16 9.87 +/- 1.09 1.064% * 0.5754% (0.52 0.02 0.02) = 0.026% QB ALA 93 - HN GLN 16 11.63 +/- 1.19 0.328% * 0.3731% (0.34 0.02 0.02) = 0.005% QG2 THR 39 - HN GLN 16 19.33 +/- 0.52 0.013% * 1.0720% (0.96 0.02 0.02) = 0.001% HG13 ILE 68 - HN GLN 16 20.88 +/- 1.00 0.008% * 1.0840% (0.98 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 16 17.47 +/- 0.55 0.023% * 0.3376% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN GLN 16 22.38 +/- 1.21 0.006% * 0.9487% (0.85 0.02 0.02) = 0.000% QB ALA 37 - HN GLN 16 18.40 +/- 0.53 0.018% * 0.1915% (0.17 0.02 0.02) = 0.000% HG13 ILE 100 - HN GLN 16 21.30 +/- 0.90 0.007% * 0.3731% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLN 16 21.55 +/- 1.06 0.007% * 0.2727% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 8 structures by 0.22 A, kept and volume modified. Peak 1333 (0.94, 8.17, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.822, support = 3.63, residual support = 27.4: QD1 LEU 17 - HN GLN 16 4.71 +/- 0.39 95.028% * 95.8871% (0.82 3.63 27.42) = 99.969% kept QG2 ILE 29 - HN GLN 16 7.89 +/- 0.53 4.476% * 0.5986% (0.93 0.02 0.02) = 0.029% QG2 VAL 99 - HN GLN 16 12.10 +/- 0.59 0.339% * 0.3838% (0.60 0.02 0.02) = 0.001% QG2 VAL 80 - HN GLN 16 14.75 +/- 0.57 0.111% * 0.2159% (0.34 0.02 0.02) = 0.000% QG2 VAL 62 - HN GLN 16 20.68 +/- 0.66 0.014% * 0.6314% (0.98 0.02 0.02) = 0.000% QG2 VAL 73 - HN GLN 16 20.89 +/- 1.17 0.014% * 0.6107% (0.95 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLN 16 21.88 +/- 0.97 0.010% * 0.3330% (0.52 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLN 16 25.16 +/- 1.92 0.005% * 0.5489% (0.85 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLN 16 26.36 +/- 1.91 0.004% * 0.5067% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLN 16 39.19 +/- 4.63 0.000% * 0.2837% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1335 (1.17, 7.97, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.61, residual support = 195.2: * O HB2 LEU 43 - HN LEU 43 2.51 +/- 0.50 99.671% * 99.0871% (0.88 6.61 195.23) = 99.999% kept HB2 LEU 74 - HN LEU 43 7.48 +/- 0.25 0.281% * 0.2293% (0.67 0.02 0.02) = 0.001% HG3 PRO 59 - HN LEU 43 11.46 +/- 0.52 0.021% * 0.2770% (0.81 0.02 0.02) = 0.000% QB ALA 33 - HN LEU 43 10.98 +/- 0.20 0.027% * 0.1126% (0.33 0.02 0.02) = 0.000% QG2 THR 106 - HN LEU 43 21.77 +/- 1.69 0.000% * 0.2941% (0.87 0.02 0.02) = 0.000% Distance limit 5.48 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 = 0.877, support = 2.78, residual support = 11.9: QG1 VAL 80 - HN LEU 43 4.37 +/- 1.20 63.214% * 96.4406% (0.88 2.79 11.96) = 99.650% kept QG2 VAL 40 - HN LEU 43 4.94 +/- 0.07 27.923% * 0.6019% (0.77 0.02 28.64) = 0.275% QD1 LEU 67 - HN LEU 43 6.67 +/- 0.49 5.546% * 0.5038% (0.64 0.02 0.02) = 0.046% QG1 VAL 47 - HN LEU 43 7.32 +/- 0.42 3.205% * 0.5556% (0.71 0.02 0.34) = 0.029% QG2 ILE 100 - HN LEU 43 13.19 +/- 0.75 0.088% * 0.1545% (0.20 0.02 0.02) = 0.000% QG2 VAL 87 - HN LEU 43 16.68 +/- 0.58 0.018% * 0.6019% (0.77 0.02 0.02) = 0.000% QD1 LEU 90 - HN LEU 43 20.91 +/- 1.33 0.006% * 0.1373% (0.17 0.02 0.02) = 0.000% QG2 VAL 125 - HN LEU 43 48.24 +/-12.41 0.000% * 0.5556% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LEU 43 43.97 +/- 8.96 0.000% * 0.4489% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.20 A, kept. Peak 1337 (0.76, 7.97, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.22, support = 4.47, residual support = 20.9: HG3 LYS+ 44 - HN LEU 43 4.41 +/- 0.45 98.573% * 99.0288% (0.22 4.47 20.92) = 99.993% kept QG2 ILE 48 - HN LEU 43 9.61 +/- 0.22 1.037% * 0.5282% (0.26 0.02 0.02) = 0.006% HG3 LYS+ 66 - HN LEU 43 11.41 +/- 0.77 0.390% * 0.4431% (0.22 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1338 (1.98, 7.79, 116.60 ppm): 15 chemical-shift based assignments, quality = 0.999, support = 4.55, residual support = 34.6: * O HB2 PRO 86 - HN VAL 87 3.59 +/- 0.50 98.972% * 97.4049% (1.00 4.55 34.62) = 99.999% kept HB2 GLU- 18 - HN VAL 87 9.12 +/- 1.83 0.914% * 0.0661% (0.15 0.02 0.02) = 0.001% HB2 PRO 35 - HN VAL 87 12.24 +/- 0.66 0.076% * 0.0848% (0.20 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN VAL 87 17.23 +/- 3.11 0.022% * 0.0954% (0.22 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 87 19.73 +/- 3.66 0.012% * 0.1191% (0.28 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 87 24.66 +/- 0.52 0.001% * 0.3430% (0.80 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 87 22.15 +/- 0.38 0.002% * 0.0600% (0.14 0.02 0.02) = 0.000% HB3 GLU- 56 - HN VAL 87 32.51 +/- 1.71 0.000% * 0.4052% (0.94 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 87 39.15 +/- 1.57 0.000% * 0.3715% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN VAL 87 44.74 +/- 3.01 0.000% * 0.4052% (0.94 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 87 45.68 +/- 4.22 0.000% * 0.1608% (0.37 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 87 49.17 +/- 5.61 0.000% * 0.2070% (0.48 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 87 54.70 +/- 8.85 0.000% * 0.1068% (0.25 0.02 0.02) = 0.000% HB3 MET 118 - HN VAL 87 58.73 +/-11.25 0.000% * 0.0954% (0.22 0.02 0.02) = 0.000% HG3 PRO 112 - HN VAL 87 49.00 +/- 5.72 0.000% * 0.0750% (0.17 0.02 0.02) = 0.000% Distance limit 5.29 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 = 0.965, support = 0.0193, residual support = 0.0193: HA ASN 15 - HN VAL 87 17.37 +/- 1.63 89.793% * 76.4148% (1.00 0.02 0.02) = 96.611% kept HA LEU 23 - HN VAL 87 25.16 +/- 0.87 10.207% * 23.5852% (0.31 0.02 0.02) = 3.389% Distance limit 5.50 A violated in 20 structures by 11.87 A, eliminated. Peak unassigned. Peak 1340 (1.77, 7.32, 121.07 ppm): 12 chemical-shift based assignments, quality = 0.534, support = 3.0, residual support = 58.0: HG2 ARG+ 84 - HN ARG+ 84 3.24 +/- 0.75 52.943% * 51.2918% (0.96 5.41 104.63) = 55.400% kept * O HB2 ARG+ 84 - HN ARG+ 84 3.33 +/- 0.37 45.827% * 47.6992% (0.94 5.14 104.63) = 44.595% HB3 GLU- 18 - HN ARG+ 84 6.15 +/- 0.35 1.169% * 0.1925% (0.98 0.02 0.50) = 0.005% HB2 LEU 17 - HN ARG+ 84 10.61 +/- 0.56 0.054% * 0.0956% (0.49 0.02 0.36) = 0.000% HG2 PRO 31 - HN ARG+ 84 16.46 +/- 0.58 0.004% * 0.1191% (0.61 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 84 20.67 +/- 0.80 0.001% * 0.1270% (0.65 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ARG+ 84 23.08 +/- 1.35 0.000% * 0.1572% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ARG+ 84 22.33 +/- 0.65 0.001% * 0.1270% (0.65 0.02 0.02) = 0.000% HB3 LEU 23 - HN ARG+ 84 19.00 +/- 0.52 0.001% * 0.0437% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 84 23.28 +/- 0.74 0.000% * 0.0490% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 84 37.06 +/- 2.63 0.000% * 0.0490% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 84 51.55 +/-10.55 0.000% * 0.0490% (0.25 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.84 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 = 5.78, residual support = 104.6: * O HB3 ARG+ 84 - HN ARG+ 84 2.55 +/- 0.51 99.931% * 96.8170% (0.69 5.78 104.63) = 100.000% kept HB VAL 94 - HN ARG+ 84 10.07 +/- 0.47 0.055% * 0.4863% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN ARG+ 84 13.57 +/- 0.49 0.009% * 0.4228% (0.87 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 84 18.35 +/- 1.25 0.002% * 0.3153% (0.65 0.02 0.02) = 0.000% HD2 PRO 59 - HN ARG+ 84 20.75 +/- 0.81 0.001% * 0.4874% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ARG+ 84 18.73 +/- 0.43 0.001% * 0.2372% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ARG+ 84 24.82 +/- 0.74 0.000% * 0.4071% (0.83 0.02 0.02) = 0.000% HB2 PRO 59 - HN ARG+ 84 20.34 +/- 0.57 0.001% * 0.0964% (0.20 0.02 0.02) = 0.000% HB2 PRO 104 - HN ARG+ 84 30.79 +/- 1.02 0.000% * 0.4371% (0.90 0.02 0.02) = 0.000% HG2 PRO 112 - HN ARG+ 84 41.81 +/- 5.63 0.000% * 0.0932% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 84 55.41 +/-14.07 0.000% * 0.2004% (0.41 0.02 0.02) = 0.000% Distance limit 4.73 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 = 0.549, support = 2.98, residual support = 57.6: * HG2 ARG+ 84 - HN ARG+ 84 3.24 +/- 0.75 52.943% * 50.9667% (1.00 5.41 104.63) = 55.070% kept O HB2 ARG+ 84 - HN ARG+ 84 3.33 +/- 0.37 45.827% * 48.0331% (0.99 5.14 104.63) = 44.925% HB3 GLU- 18 - HN ARG+ 84 6.15 +/- 0.35 1.169% * 0.1887% (1.00 0.02 0.50) = 0.005% HB2 LEU 17 - HN ARG+ 84 10.61 +/- 0.56 0.054% * 0.0708% (0.37 0.02 0.36) = 0.000% HG2 PRO 31 - HN ARG+ 84 16.46 +/- 0.58 0.004% * 0.1370% (0.73 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 84 20.67 +/- 0.80 0.001% * 0.0993% (0.53 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ARG+ 84 23.08 +/- 1.35 0.000% * 0.1692% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ARG+ 84 22.33 +/- 0.65 0.001% * 0.1442% (0.76 0.02 0.02) = 0.000% HB3 LEU 23 - HN ARG+ 84 19.00 +/- 0.52 0.001% * 0.0291% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 84 23.28 +/- 0.74 0.000% * 0.0644% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 84 37.06 +/- 2.63 0.000% * 0.0644% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 84 51.55 +/-10.55 0.000% * 0.0330% (0.17 0.02 0.02) = 0.000% Distance limit 4.84 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 = 0.486, support = 3.86, residual support = 29.2: * QD1 ILE 19 - HN PHE 34 2.61 +/- 0.35 85.493% * 95.6178% (0.49 3.87 29.22) = 99.891% kept HG12 ILE 19 - HN PHE 34 3.98 +/- 0.63 14.416% * 0.6164% (0.61 0.02 29.22) = 0.109% QG2 VAL 94 - HN PHE 34 8.71 +/- 0.62 0.079% * 0.5753% (0.57 0.02 0.02) = 0.001% QG2 ILE 48 - HN PHE 34 14.65 +/- 0.31 0.003% * 0.9850% (0.97 0.02 0.02) = 0.000% QG1 VAL 62 - HN PHE 34 15.26 +/- 0.90 0.002% * 1.0072% (0.99 0.02 0.02) = 0.000% QG2 ILE 68 - HN PHE 34 15.38 +/- 0.35 0.002% * 0.5753% (0.57 0.02 0.02) = 0.000% QG1 VAL 65 - HN PHE 34 13.77 +/- 0.47 0.004% * 0.1375% (0.14 0.02 0.02) = 0.000% QG2 ILE 101 - HN PHE 34 18.77 +/- 0.25 0.001% * 0.4854% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.225, support = 2.91, residual support = 17.2: * QD1 ILE 19 - HN LYS+ 20 4.46 +/- 0.33 26.092% * 75.4313% (0.37 4.85 28.72) = 60.010% kept QG2 VAL 94 - HN LYS+ 20 3.84 +/- 0.51 59.685% * 21.8782% (0.45 1.18 2.10) = 39.815% HG12 ILE 19 - HN LYS+ 20 4.95 +/- 0.47 13.985% * 0.4035% (0.49 0.02 28.72) = 0.172% QG2 ILE 68 - HN LYS+ 20 10.23 +/- 0.33 0.188% * 0.3716% (0.45 0.02 0.02) = 0.002% QG2 ILE 48 - HN LYS+ 20 14.92 +/- 0.39 0.018% * 0.7906% (0.95 0.02 0.02) = 0.000% QG1 VAL 62 - HN LYS+ 20 15.28 +/- 1.09 0.016% * 0.7841% (0.94 0.02 0.02) = 0.000% QG2 ILE 101 - HN LYS+ 20 15.36 +/- 0.27 0.015% * 0.3408% (0.41 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1346 (1.75, 8.82, 121.40 ppm): 8 chemical-shift based assignments, quality = 0.986, support = 1.16, residual support = 2.01: HB2 LEU 17 - HN LYS+ 32 1.76 +/- 0.05 99.818% * 92.8277% (0.99 1.16 2.01) = 99.999% kept * HB3 GLU- 18 - HN LYS+ 32 5.31 +/- 0.53 0.168% * 0.4998% (0.31 0.02 2.86) = 0.001% HB2 ARG+ 84 - HN LYS+ 32 8.55 +/- 0.83 0.010% * 0.4038% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 84 - HN LYS+ 32 10.47 +/- 1.24 0.003% * 0.4503% (0.28 0.02 0.02) = 0.000% HB3 LEU 23 - HN LYS+ 32 15.07 +/- 0.44 0.000% * 1.4949% (0.92 0.02 0.02) = 0.000% HB ILE 48 - HN LYS+ 32 15.93 +/- 0.30 0.000% * 1.2967% (0.80 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 32 17.51 +/- 0.62 0.000% * 1.4949% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LYS+ 32 47.17 +/- 9.35 0.000% * 1.5319% (0.94 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1347 (0.40, 8.74, 120.07 ppm): 2 chemical-shift based assignments, quality = 0.779, support = 3.62, residual support = 13.0: * QD1 ILE 48 - HN VAL 62 2.75 +/- 0.33 97.458% * 99.4509% (0.78 3.62 13.05) = 99.986% kept HG12 ILE 48 - HN VAL 62 5.06 +/- 0.46 2.542% * 0.5491% (0.78 0.02 13.05) = 0.014% Distance limit 5.50 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 = 0.121, support = 0.0115, residual support = 0.0115: HA LEU 23 - HN LYS+ 117 38.64 +/- 8.57 78.143% * 27.4659% (0.21 0.02 0.02) = 57.515% kept HA ASN 15 - HN LYS+ 117 48.25 +/- 9.62 21.857% * 72.5341% (0.56 0.02 0.02) = 42.485% Reference assignment not found: HA ASN 15 - HN ASN 15 Distance limit 5.50 A violated in 20 structures by 33.14 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 : 820 with multiple volume contributions : 0 eliminated by violation filter : 137 Peaks: selected : 1169 without assignment : 351 with assignment : 818 with unique assignment : 818 with multiple assignment : 0 with reference assignment : 783 with identical reference assignment : 677 with compatible reference assignment : 0 with incompatible reference assignment : 61 with additional reference assignment : 45 with additional assignment : 80 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.5 HA ASN 15 5.9 HD22 ASN 15 4.0 HA GLU- 18 2.8 HA ILE 19 3.0 HA LEU 23 5.4 HN SER 27 4.6 HE3 LYS+ 32 2.9 HN GLU- 50 2.5 HN GLU- 75 6.0 HD21 ASN 89 3.4 HN LEU 90 2.5 HN VAL 94 3.3 HN LYS+ 113 3.4 HN GLY 114 2.6