- 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 = 5.62, residual support = 150.3: HN LEU 23 - QD1 LEU 23 2.81 +/- 0.47 95.104% * 98.8355% (0.03 5.62 150.41) = 99.939% kept HN ILE 29 - QD1 LEU 23 4.81 +/- 0.55 4.896% * 1.1645% (0.11 0.02 2.02) = 0.061% Distance limit 5.12 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 = 4.81, residual support = 22.6: HN THR 79 - QG2 THR 79 2.20 +/- 0.33 99.993% * 99.0996% (0.32 4.81 22.58) = 100.000% kept HN LYS+ 66 - QG2 THR 79 12.48 +/- 0.95 0.006% * 0.2352% (0.18 0.02 0.02) = 0.000% HN GLY 30 - QG2 THR 79 20.10 +/- 0.92 0.000% * 0.3477% (0.27 0.02 0.02) = 0.000% HN GLU- 54 - QG2 THR 79 22.06 +/- 0.70 0.000% * 0.3175% (0.24 0.02 0.02) = 0.000% Distance limit 5.06 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 = 4.03, residual support = 35.5: HN SER 69 - QD1 LEU 74 3.34 +/- 0.38 99.981% * 92.0076% (0.15 4.03 35.54) = 99.999% kept HN LYS+ 60 - QD1 LEU 74 16.07 +/- 1.10 0.010% * 2.2611% (0.76 0.02 0.02) = 0.000% HN LYS+ 32 - QD1 LEU 74 17.23 +/- 0.90 0.007% * 2.7988% (0.94 0.02 0.02) = 0.000% HN ASN 57 - QD1 LEU 74 21.38 +/- 0.68 0.002% * 2.9325% (0.99 0.02 0.02) = 0.000% Distance limit 5.32 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 = 0.563, support = 4.03, residual support = 11.6: HN THR 39 - QG2 THR 39 2.19 +/- 0.29 98.646% * 98.3611% (0.56 4.03 11.61) = 99.994% kept HN VAL 80 - QG2 THR 39 5.25 +/- 1.03 1.351% * 0.4535% (0.52 0.02 0.02) = 0.006% HN LYS+ 20 - QG2 THR 39 13.23 +/- 0.74 0.003% * 0.8619% (0.99 0.02 0.02) = 0.000% HN VAL 73 - QG2 THR 39 18.46 +/- 0.96 0.000% * 0.3235% (0.37 0.02 0.02) = 0.000% Distance limit 4.23 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 = 5.69, residual support = 123.7: HN LEU 74 - QD1 LEU 74 3.61 +/- 0.63 99.521% * 97.5851% (0.53 5.69 123.71) = 99.998% kept HN LYS+ 113 - QD1 LEU 74 9.60 +/- 1.07 0.434% * 0.4734% (0.73 0.02 0.02) = 0.002% HN GLU- 18 - QD1 LEU 74 15.67 +/- 0.99 0.025% * 0.3954% (0.61 0.02 0.02) = 0.000% HN GLU- 107 - QD1 LEU 74 17.64 +/- 1.07 0.009% * 0.6390% (0.98 0.02 0.02) = 0.000% HN GLY 92 - QD1 LEU 74 18.44 +/- 1.04 0.009% * 0.6390% (0.98 0.02 0.02) = 0.000% HN GLU- 10 - QD1 LEU 74 23.94 +/- 1.79 0.002% * 0.2680% (0.41 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 7 (7.34, 4.28, 63.84 ppm): 7 chemical-shift based assignments, quality = 0.0733, support = 0.014, residual support = 0.014: HN ARG+ 84 - HA VAL 122 11.78 +/- 1.71 69.485% * 8.7995% (0.10 0.02 0.02) = 69.941% kept HE22 GLN 102 - HA VAL 122 15.02 +/- 1.28 21.629% * 5.2198% (0.06 0.02 0.02) = 12.914% HZ2 TRP 51 - HA VAL 122 20.29 +/- 1.23 3.159% * 21.6432% (0.26 0.02 0.02) = 7.822% QE PHE 34 - HA VAL 122 22.78 +/- 1.28 1.351% * 21.6432% (0.26 0.02 0.02) = 3.346% HN VAL 47 - HA VAL 122 21.16 +/- 1.18 2.330% * 9.6388% (0.11 0.02 0.02) = 2.569% QD PHE 34 - HA VAL 122 22.63 +/- 1.23 1.415% * 11.4123% (0.14 0.02 0.02) = 1.847% HZ PHE 34 - HA VAL 122 25.86 +/- 1.56 0.631% * 21.6432% (0.26 0.02 0.02) = 1.562% Distance limit 5.50 A violated in 20 structures by 6.28 A, eliminated. Peak unassigned. Peak 8 (7.33, 0.11, 22.44 ppm): 6 chemical-shift based assignments, quality = 0.671, support = 5.07, residual support = 99.2: HN VAL 47 - QG2 VAL 47 1.92 +/- 0.15 99.610% * 97.5331% (0.67 5.07 99.24) = 99.998% kept HZ2 TRP 51 - QG2 VAL 47 5.12 +/- 0.39 0.316% * 0.5588% (0.97 0.02 7.36) = 0.002% QE PHE 34 - QG2 VAL 47 7.56 +/- 0.80 0.034% * 0.5588% (0.97 0.02 0.02) = 0.000% HZ PHE 34 - QG2 VAL 47 8.04 +/- 1.02 0.025% * 0.5588% (0.97 0.02 0.02) = 0.000% QD PHE 34 - QG2 VAL 47 8.69 +/- 0.71 0.014% * 0.4280% (0.75 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 VAL 47 13.17 +/- 0.73 0.001% * 0.3623% (0.63 0.02 0.02) = 0.000% Distance limit 4.30 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 = 4.97, residual support = 39.0: HH2 TRP 51 - QD1 LEU 23 2.68 +/- 0.62 99.445% * 99.5547% (0.21 4.97 39.02) = 99.998% kept HN TRP 51 - QD1 LEU 23 7.72 +/- 0.47 0.555% * 0.4453% (0.23 0.02 39.02) = 0.002% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 10 (7.07, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 2.94, residual support = 18.9: T QD TYR 83 - QD1 LEU 74 3.85 +/- 0.54 99.804% * 99.7884% (0.78 2.94 18.92) = 100.000% kept QE PHE 21 - QD1 LEU 74 11.18 +/- 0.70 0.196% * 0.2116% (0.24 0.02 0.02) = 0.000% Distance limit 5.36 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 = 2.96, residual support = 16.1: T QE PHE 21 - QG2 VAL 47 2.90 +/- 0.46 100.000% *100.0000% (0.52 2.96 16.05) = 100.000% kept Distance limit 5.37 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 = 2.85, residual support = 16.1: QD PHE 21 - QG2 VAL 47 3.30 +/- 0.58 99.977% * 98.4345% (0.59 2.85 16.05) = 100.000% kept HD22 ASN 15 - QG2 VAL 47 16.80 +/- 1.05 0.007% * 1.0979% (0.95 0.02 0.02) = 0.000% HD21 ASN 119 - QG2 VAL 47 16.90 +/- 3.09 0.016% * 0.4677% (0.40 0.02 0.02) = 0.000% Distance limit 5.20 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 = 39.0: HZ3 TRP 51 - QD1 LEU 23 1.96 +/- 0.37 99.995% * 99.2672% (0.16 3.87 39.02) = 100.000% kept QE TYR 83 - QD1 LEU 23 11.50 +/- 0.61 0.005% * 0.7328% (0.23 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 14 (4.84, 4.05, 63.83 ppm): 6 chemical-shift based assignments, quality = 0.493, support = 0.016, residual support = 0.016: HA THR 96 - HB3 SER 85 11.45 +/- 1.59 67.734% * 25.0317% (0.62 0.02 0.02) = 79.839% kept HA ASP- 115 - HA VAL 125 16.99 +/- 4.40 16.826% * 13.0066% (0.32 0.02 0.02) = 10.305% HB THR 39 - HB3 SER 85 15.54 +/- 1.34 12.085% * 13.1990% (0.33 0.02 0.02) = 7.511% HB THR 39 - HA VAL 125 24.56 +/- 5.05 1.953% * 11.8213% (0.29 0.02 0.02) = 1.087% HA THR 96 - HA VAL 125 25.82 +/- 3.13 0.805% * 22.4189% (0.55 0.02 0.02) = 0.849% HA ASP- 115 - HB3 SER 85 25.51 +/- 2.30 0.597% * 14.5225% (0.36 0.02 0.02) = 0.408% Distance limit 4.82 A violated in 20 structures by 6.63 A, eliminated. Peak unassigned. Peak 15 (4.83, 3.86, 63.83 ppm): Eliminated by volume filter. No tentative assignment possible. 16 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA THR 96 - HB2 SER 85 10.48 +/- 1.78 19.721% * 12.7765% (0.41 0.02 0.02) = 42.152% HA LEU 23 - HB3 SER 27 8.93 +/- 0.62 31.707% * 5.3123% (0.17 0.02 0.02) = 28.177% HB THR 39 - HB3 SER 77 10.99 +/- 1.58 13.710% * 3.5979% (0.11 0.02 0.02) = 8.252% HA THR 96 - HB3 SER 27 12.98 +/- 0.85 3.603% * 12.4704% (0.40 0.02 0.02) = 7.517% HA THR 96 - HB3 SER 88 11.89 +/- 2.56 13.779% * 2.5866% (0.08 0.02 0.02) = 5.962% HB THR 39 - HB2 SER 85 15.95 +/- 1.30 1.236% * 17.5948% (0.56 0.02 0.02) = 3.638% HA ASP- 115 - HB3 SER 77 12.42 +/- 3.34 14.208% * 1.2576% (0.04 0.02 0.02) = 2.989% HA LEU 23 - HB2 SER 85 18.41 +/- 1.69 0.479% * 5.4427% (0.17 0.02 0.02) = 0.436% HB THR 39 - HB3 SER 88 18.83 +/- 2.60 0.619% * 3.5621% (0.11 0.02 0.02) = 0.369% HB THR 39 - HB3 SER 27 24.89 +/- 1.19 0.070% * 17.1733% (0.55 0.02 0.02) = 0.202% HA THR 96 - HB3 SER 77 19.92 +/- 1.23 0.326% * 2.6126% (0.08 0.02 0.02) = 0.142% HA ASP- 115 - HB2 SER 85 25.95 +/- 2.42 0.058% * 6.1503% (0.20 0.02 0.02) = 0.060% HA LEU 23 - HB3 SER 77 20.54 +/- 1.16 0.235% * 1.1130% (0.04 0.02 0.02) = 0.044% HA LEU 23 - HB3 SER 88 21.04 +/- 2.46 0.214% * 1.1019% (0.04 0.02 0.02) = 0.039% HA ASP- 115 - HB3 SER 27 32.49 +/- 3.07 0.016% * 6.0029% (0.19 0.02 0.02) = 0.016% HA ASP- 115 - HB3 SER 88 31.30 +/- 2.27 0.018% * 1.2451% (0.04 0.02 0.02) = 0.004% Peak unassigned. Peak 16 (4.79, 1.38, 22.41 ppm): 3 chemical-shift based assignments, quality = 0.152, support = 1.0, residual support = 11.6: O HB THR 39 - QG2 THR 39 2.16 +/- 0.02 99.999% * 84.1855% (0.15 1.00 11.61) = 100.000% kept HA ASN 15 - QG2 THR 39 15.80 +/- 0.61 0.001% * 10.0733% (0.91 0.02 0.02) = 0.000% HA LEU 23 - QG2 THR 39 18.55 +/- 0.95 0.000% * 5.7412% (0.52 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 17 (4.80, 0.58, 22.43 ppm): 3 chemical-shift based assignments, quality = 0.185, support = 5.63, residual support = 150.4: HA LEU 23 - QD1 LEU 23 2.30 +/- 0.44 99.996% * 99.5849% (0.19 5.63 150.41) = 100.000% kept HA ASN 15 - QD1 LEU 23 14.85 +/- 0.43 0.003% * 0.2474% (0.13 0.02 0.02) = 0.000% HB THR 39 - QD1 LEU 23 15.46 +/- 0.51 0.002% * 0.1677% (0.09 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 19 (4.52, 1.38, 22.37 ppm): 12 chemical-shift based assignments, quality = 0.0608, support = 2.54, residual support = 34.5: HB THR 79 - HG2 LYS+ 78 4.12 +/- 0.12 69.431% * 73.1983% (0.06 2.58 35.11) = 98.209% kept HB THR 79 - QG2 THR 39 5.29 +/- 1.20 25.834% * 3.4248% (0.37 0.02 0.75) = 1.710% HB THR 46 - QG2 THR 39 11.20 +/- 1.44 0.299% * 8.4238% (0.92 0.02 0.02) = 0.049% HA SER 77 - HG2 LYS+ 78 6.76 +/- 0.15 3.706% * 0.2044% (0.02 0.02 13.19) = 0.015% HA SER 77 - QG2 THR 39 9.46 +/- 1.20 0.584% * 1.2350% (0.13 0.02 0.02) = 0.014% HA LEU 17 - QG2 THR 39 13.62 +/- 0.38 0.056% * 2.5372% (0.28 0.02 0.02) = 0.003% HA ALA 103 - QG2 THR 39 21.05 +/- 1.68 0.005% * 6.6264% (0.72 0.02 0.02) = 0.001% HA CYS 123 - HG2 LYS+ 78 14.61 +/- 2.28 0.062% * 0.2044% (0.02 0.02 0.02) = 0.000% HA CYS 123 - QG2 THR 39 19.29 +/- 2.21 0.009% * 1.2350% (0.13 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 78 19.31 +/- 1.21 0.007% * 1.3942% (0.15 0.02 0.02) = 0.000% HA LEU 17 - HG2 LYS+ 78 20.07 +/- 1.42 0.006% * 0.4199% (0.05 0.02 0.02) = 0.000% HA ALA 103 - HG2 LYS+ 78 25.53 +/- 1.91 0.001% * 1.0967% (0.12 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 20 (4.44, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.38, 3.90, 63.86 ppm): 60 chemical-shift based assignments, quality = 0.339, support = 1.7, residual support = 4.88: O T HA SER 27 - HB3 SER 27 2.83 +/- 0.21 37.524% * 75.7869% (0.40 2.00 5.74) = 85.075% kept O T HA SER 88 - HB3 SER 88 2.69 +/- 0.24 50.751% * 9.7592% (0.04 2.31 14.93) = 14.817% T HA SER 88 - HB2 SER 85 5.30 +/- 1.97 8.435% * 0.3583% (0.19 0.02 0.02) = 0.090% HA2 GLY 26 - HB3 SER 27 5.57 +/- 0.48 0.762% * 0.5217% (0.27 0.02 6.59) = 0.012% HA THR 95 - HB3 SER 88 8.05 +/- 2.55 1.936% * 0.0396% (0.02 0.02 0.02) = 0.002% HA ALA 91 - HB3 SER 88 7.98 +/- 1.98 0.312% * 0.0946% (0.05 0.02 0.02) = 0.001% HA THR 95 - HB2 SER 85 7.96 +/- 1.95 0.170% * 0.1680% (0.09 0.02 0.02) = 0.001% HA TRP 51 - HB3 SER 27 9.84 +/- 1.42 0.038% * 0.7330% (0.39 0.02 0.02) = 0.001% HA ALA 91 - HB2 SER 85 12.29 +/- 1.99 0.008% * 0.4014% (0.21 0.02 0.02) = 0.000% HA ALA 37 - HB2 SER 85 12.37 +/- 1.28 0.006% * 0.4475% (0.24 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 77 14.01 +/- 1.95 0.004% * 0.3871% (0.20 0.02 0.02) = 0.000% HA PRO 112 - HB2 SER 77 11.05 +/- 1.41 0.018% * 0.0609% (0.03 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 27 15.94 +/- 2.15 0.003% * 0.3123% (0.16 0.02 0.02) = 0.000% HB THR 61 - HB2 SER 77 13.94 +/- 1.86 0.003% * 0.3162% (0.17 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 88 13.48 +/- 2.51 0.006% * 0.1055% (0.06 0.02 0.02) = 0.000% HA ALA 37 - HB2 SER 77 16.50 +/- 1.13 0.001% * 0.3949% (0.21 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 77 14.31 +/- 2.11 0.003% * 0.1226% (0.06 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 77 13.82 +/- 2.15 0.003% * 0.1001% (0.05 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 27 19.60 +/- 1.77 0.000% * 0.7445% (0.39 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 27 16.46 +/- 0.96 0.001% * 0.2851% (0.15 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 77 12.16 +/- 1.44 0.009% * 0.0193% (0.01 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 77 15.85 +/- 1.32 0.001% * 0.1250% (0.07 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 27 21.26 +/- 1.71 0.000% * 0.6082% (0.32 0.02 0.02) = 0.000% HA ALA 91 - HB3 SER 27 23.35 +/- 1.20 0.000% * 0.6812% (0.36 0.02 0.02) = 0.000% T HA SER 88 - HB3 SER 27 23.34 +/- 1.60 0.000% * 0.6082% (0.32 0.02 0.02) = 0.000% HA TRP 51 - HB2 SER 77 21.39 +/- 1.17 0.000% * 0.3811% (0.20 0.02 0.02) = 0.000% HA SER 88 - HB2 SER 77 21.51 +/- 2.04 0.000% * 0.3162% (0.17 0.02 0.02) = 0.000% HA TRP 51 - HB2 SER 85 22.33 +/- 1.78 0.000% * 0.4319% (0.23 0.02 0.02) = 0.000% T HA SER 27 - HB2 SER 85 22.71 +/- 1.76 0.000% * 0.4465% (0.23 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 27 26.38 +/- 1.59 0.000% * 0.7596% (0.40 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 85 24.40 +/- 2.21 0.000% * 0.4387% (0.23 0.02 0.02) = 0.000% HA PRO 104 - HB2 SER 77 20.23 +/- 2.63 0.000% * 0.1098% (0.06 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 SER 85 22.89 +/- 1.73 0.000% * 0.3074% (0.16 0.02 0.02) = 0.000% HA THR 95 - HB2 SER 77 20.63 +/- 1.49 0.000% * 0.1482% (0.08 0.02 0.02) = 0.000% HA ASN 57 - HB2 SER 77 21.67 +/- 1.53 0.000% * 0.1624% (0.09 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 27 22.89 +/- 1.43 0.000% * 0.2112% (0.11 0.02 0.02) = 0.000% HB THR 61 - HB2 SER 85 24.65 +/- 1.61 0.000% * 0.3583% (0.19 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 SER 77 24.23 +/- 1.41 0.000% * 0.2713% (0.14 0.02 0.02) = 0.000% T HA SER 88 - HB3 SER 77 21.51 +/- 2.37 0.000% * 0.1001% (0.05 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 77 21.42 +/- 1.36 0.000% * 0.1207% (0.06 0.02 0.02) = 0.000% HA SER 27 - HB2 SER 77 26.80 +/- 1.14 0.000% * 0.3940% (0.21 0.02 0.02) = 0.000% HA PRO 112 - HB2 SER 85 20.66 +/- 1.08 0.000% * 0.0691% (0.04 0.02 0.02) = 0.000% T HA SER 27 - HB3 SER 88 23.71 +/- 2.80 0.000% * 0.1053% (0.06 0.02 0.02) = 0.000% HA ALA 91 - HB2 SER 77 27.73 +/- 1.58 0.000% * 0.3542% (0.19 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 24.08 +/- 2.22 0.000% * 0.1018% (0.05 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 77 20.75 +/- 1.54 0.000% * 0.0469% (0.02 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 77 20.94 +/- 2.63 0.000% * 0.0348% (0.02 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 77 21.78 +/- 1.81 0.000% * 0.0514% (0.03 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 88 24.76 +/- 2.64 0.000% * 0.0725% (0.04 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 77 24.68 +/- 1.48 0.000% * 0.0859% (0.05 0.02 0.02) = 0.000% HA ASN 57 - HB2 SER 85 28.30 +/- 1.68 0.000% * 0.1840% (0.10 0.02 0.02) = 0.000% T HA SER 27 - HB3 SER 77 27.18 +/- 1.13 0.000% * 0.1248% (0.07 0.02 0.02) = 0.000% HA ALA 91 - HB3 SER 77 27.60 +/- 1.76 0.000% * 0.1121% (0.06 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 27 27.85 +/- 1.23 0.000% * 0.1172% (0.06 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 28.39 +/- 2.32 0.000% * 0.1034% (0.05 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 88 28.27 +/- 1.90 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% HA PRO 104 - HB2 SER 85 30.26 +/- 1.68 0.000% * 0.1244% (0.07 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 31.14 +/- 2.61 0.000% * 0.0434% (0.02 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 88 26.09 +/- 1.55 0.000% * 0.0163% (0.01 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 88 34.64 +/- 2.47 0.000% * 0.0293% (0.02 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.10, 1.54, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.05, 4.06, 63.78 ppm): 4 diagonal assignments: HA VAL 125 - HA VAL 125 (0.86) kept HB3 SER 85 - HB3 SER 85 (0.64) 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 = 25.1: HA THR 38 - QG2 THR 39 3.71 +/- 0.18 99.671% * 97.1389% (0.76 2.13 25.11) = 99.999% kept HB THR 95 - QG2 THR 39 12.56 +/- 0.46 0.072% * 0.6758% (0.56 0.02 0.02) = 0.001% HB3 SER 85 - QG2 THR 39 13.35 +/- 1.19 0.052% * 0.2658% (0.22 0.02 0.02) = 0.000% HA THR 38 - HG2 LYS+ 78 12.41 +/- 0.94 0.085% * 0.1529% (0.13 0.02 0.02) = 0.000% HA VAL 13 - QG2 THR 39 17.97 +/- 1.10 0.008% * 1.1911% (0.99 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 39 14.23 +/- 1.28 0.041% * 0.1868% (0.16 0.02 0.02) = 0.000% HB3 SER 85 - HG2 LYS+ 78 13.39 +/- 0.93 0.054% * 0.0445% (0.04 0.02 0.02) = 0.000% HB THR 95 - HG2 LYS+ 78 17.11 +/- 1.37 0.013% * 0.1133% (0.09 0.02 0.02) = 0.000% HA VAL 13 - HG2 LYS+ 78 28.00 +/- 1.12 0.001% * 0.1996% (0.17 0.02 0.02) = 0.000% HB3 SER 49 - HG2 LYS+ 78 22.75 +/- 1.13 0.002% * 0.0313% (0.03 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 30 (3.95, -0.03, 22.35 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 4.97, residual support = 123.7: HA LEU 74 - QD1 LEU 74 2.69 +/- 0.70 99.928% * 99.4461% (0.99 4.97 123.71) = 100.000% kept HA1 GLY 114 - QD1 LEU 74 12.25 +/- 1.54 0.027% * 0.4025% (1.00 0.02 0.02) = 0.000% HB THR 96 - QD1 LEU 74 11.66 +/- 0.89 0.045% * 0.1514% (0.37 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.998, residual support = 3.68: O HB2 SER 85 - HB3 SER 85 1.75 +/- 0.00 96.785% * 59.6428% (0.31 1.00 3.69) = 99.814% kept HD2 PRO 86 - HB3 SER 85 3.77 +/- 0.67 3.008% * 3.4970% (0.90 0.02 0.02) = 0.182% T HB3 SER 88 - HB3 SER 85 7.04 +/- 2.14 0.201% * 1.0793% (0.28 0.02 0.02) = 0.004% HA2 GLY 114 - HA VAL 125 14.76 +/- 4.60 0.003% * 1.3489% (0.35 0.02 0.02) = 0.000% HB2 SER 77 - HA VAL 125 15.69 +/- 3.79 0.001% * 0.8962% (0.23 0.02 0.02) = 0.000% HD2 PRO 116 - HA VAL 125 18.24 +/- 4.60 0.000% * 3.5624% (0.91 0.02 0.02) = 0.000% HB3 SER 77 - HA VAL 125 16.22 +/- 3.81 0.001% * 1.3489% (0.35 0.02 0.02) = 0.000% HD2 PRO 86 - HA VAL 125 21.23 +/- 5.25 0.000% * 3.5942% (0.92 0.02 0.02) = 0.000% HD3 PRO 35 - HB3 SER 85 16.46 +/- 1.54 0.000% * 3.3748% (0.87 0.02 0.02) = 0.000% HB2 SER 85 - HA VAL 125 21.10 +/- 5.52 0.000% * 1.2260% (0.31 0.02 0.02) = 0.000% T HB3 SER 77 - HB3 SER 85 16.82 +/- 1.49 0.000% * 1.3125% (0.34 0.02 0.02) = 0.000% HB2 SER 77 - HB3 SER 85 16.78 +/- 1.32 0.000% * 0.8720% (0.22 0.02 0.02) = 0.000% HA GLU- 45 - HB3 SER 85 20.25 +/- 1.83 0.000% * 2.2622% (0.58 0.02 0.02) = 0.000% HD2 PRO 116 - HB3 SER 85 26.28 +/- 2.90 0.000% * 3.4661% (0.89 0.02 0.02) = 0.000% HB3 SER 27 - HB3 SER 85 24.03 +/- 1.85 0.000% * 2.1210% (0.54 0.02 0.02) = 0.000% HB3 SER 88 - HA VAL 125 26.16 +/- 6.09 0.000% * 1.1093% (0.28 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 SER 85 23.87 +/- 2.08 0.000% * 1.3125% (0.34 0.02 0.02) = 0.000% HA GLU- 45 - HA VAL 125 27.78 +/- 3.70 0.000% * 2.3251% (0.60 0.02 0.02) = 0.000% HD3 PRO 35 - HA VAL 125 31.99 +/- 5.03 0.000% * 3.4686% (0.89 0.02 0.02) = 0.000% HB3 SER 27 - HA VAL 125 34.42 +/- 1.75 0.000% * 2.1800% (0.56 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.467, support = 0.0183, residual support = 0.0183: HD2 PRO 31 - HB3 SER 27 8.88 +/- 0.74 47.751% * 15.1707% (0.51 0.02 0.02) = 91.708% kept HD2 PRO 112 - HB3 SER 77 10.71 +/- 0.87 15.362% * 1.2712% (0.04 0.02 0.02) = 2.472% HD2 PRO 31 - HB2 SER 85 17.42 +/- 1.86 1.093% * 13.3982% (0.45 0.02 0.02) = 1.853% HD2 PRO 104 - HB3 SER 27 20.08 +/- 1.73 0.460% * 20.9385% (0.70 0.02 0.02) = 1.220% HD2 PRO 112 - HB2 SER 77 9.58 +/- 0.93 31.797% * 0.2851% (0.01 0.02 0.02) = 1.147% HD2 PRO 31 - HB3 SER 88 17.22 +/- 2.37 1.419% * 3.6145% (0.12 0.02 0.02) = 0.649% HD2 PRO 112 - HB2 SER 85 19.10 +/- 1.08 0.553% * 4.4599% (0.15 0.02 0.02) = 0.312% HD2 PRO 104 - HB3 SER 77 22.03 +/- 3.01 0.392% * 5.2708% (0.18 0.02 0.02) = 0.261% HD2 PRO 104 - HB2 SER 85 29.68 +/- 2.53 0.046% * 18.4920% (0.62 0.02 0.02) = 0.107% HD2 PRO 104 - HB2 SER 77 21.36 +/- 3.21 0.642% * 1.1820% (0.04 0.02 0.02) = 0.096% HD2 PRO 112 - HB3 SER 27 24.55 +/- 1.34 0.117% * 5.0499% (0.17 0.02 0.02) = 0.075% HD2 PRO 31 - HB3 SER 77 24.47 +/- 1.05 0.112% * 3.8189% (0.13 0.02 0.02) = 0.054% HD2 PRO 112 - HB3 SER 88 24.41 +/- 1.50 0.124% * 1.2032% (0.04 0.02 0.02) = 0.019% HD2 PRO 104 - HB3 SER 88 33.70 +/- 2.71 0.020% * 4.9888% (0.17 0.02 0.02) = 0.013% HD2 PRO 31 - HB2 SER 77 24.43 +/- 0.94 0.112% * 0.8564% (0.03 0.02 0.02) = 0.012% Distance limit 4.67 A violated in 20 structures by 4.21 A, eliminated. Peak unassigned. Peak 39 (3.52, 0.11, 22.43 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 2.92, residual support = 12.6: HA LYS+ 44 - QG2 VAL 47 2.15 +/- 0.28 99.988% * 99.3105% (0.90 2.92 12.61) = 100.000% kept HA1 GLY 26 - QG2 VAL 47 11.35 +/- 1.05 0.007% * 0.5898% (0.78 0.02 0.02) = 0.000% HB2 SER 69 - QG2 VAL 47 12.38 +/- 1.13 0.004% * 0.0997% (0.13 0.02 0.02) = 0.000% Distance limit 5.34 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 = 4.03, residual support = 35.5: T HB2 SER 69 - QD1 LEU 74 2.70 +/- 0.60 99.978% * 97.6833% (0.40 4.03 35.54) = 100.000% kept HA LYS+ 44 - QD1 LEU 74 12.82 +/- 0.87 0.021% * 1.1377% (0.95 0.02 0.02) = 0.000% HA1 GLY 26 - QD1 LEU 74 19.92 +/- 0.65 0.001% * 1.1789% (0.98 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 41 (3.08, 0.11, 22.44 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 4.26, residual support = 99.2: O T HA VAL 47 - QG2 VAL 47 2.83 +/- 0.34 91.362% * 99.5890% (0.85 4.26 99.24) = 99.991% kept HB3 TRP 51 - QG2 VAL 47 4.28 +/- 0.58 7.883% * 0.0831% (0.15 0.02 7.36) = 0.007% HA1 GLY 58 - QG2 VAL 47 7.19 +/- 0.95 0.725% * 0.1781% (0.32 0.02 0.02) = 0.001% HB3 ASP- 25 - QG2 VAL 47 11.04 +/- 0.92 0.030% * 0.1497% (0.27 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 43 (2.26, 0.95, 22.31 ppm): 32 chemical-shift based assignments, quality = 0.845, support = 1.32, residual support = 2.53: T HG2 PRO 112 - QG2 VAL 73 3.19 +/- 0.89 46.640% * 76.9466% (0.85 1.33 2.55) = 99.229% kept T HB3 PRO 112 - QG2 VAL 73 3.95 +/- 1.29 21.712% * 0.7823% (0.58 0.02 2.55) = 0.470% HB2 LYS+ 44 - QG2 VAL 62 3.97 +/- 1.05 27.345% * 0.2836% (0.21 0.02 0.02) = 0.214% HG3 GLU- 75 - QG2 VAL 73 6.38 +/- 0.69 2.409% * 0.9419% (0.70 0.02 0.02) = 0.063% HG3 GLU- 64 - QG2 VAL 62 6.44 +/- 0.41 1.000% * 0.3001% (0.22 0.02 6.06) = 0.008% HG2 GLU- 64 - QG2 VAL 62 7.32 +/- 0.47 0.445% * 0.6205% (0.46 0.02 6.06) = 0.008% HA1 GLY 58 - QG2 VAL 62 9.04 +/- 0.85 0.158% * 0.5155% (0.38 0.02 0.02) = 0.002% HG3 GLU- 75 - QG2 VAL 62 11.05 +/- 0.85 0.043% * 0.9107% (0.67 0.02 0.02) = 0.001% HG3 GLU- 54 - QG2 VAL 62 12.81 +/- 1.29 0.024% * 1.1347% (0.84 0.02 0.02) = 0.001% T HB VAL 80 - QG2 VAL 62 11.97 +/- 1.26 0.022% * 0.9865% (0.73 0.02 0.02) = 0.001% HG3 GLU- 107 - QG2 VAL 73 13.06 +/- 1.37 0.018% * 1.1530% (0.85 0.02 0.02) = 0.001% HG2 GLU- 64 - QG2 VAL 73 12.44 +/- 1.03 0.030% * 0.6418% (0.47 0.02 0.02) = 0.001% HG2 GLU- 56 - QG2 VAL 62 12.85 +/- 1.36 0.033% * 0.5536% (0.41 0.02 0.02) = 0.001% HG3 GLU- 56 - QG2 VAL 62 13.23 +/- 1.53 0.030% * 0.4268% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 117 - QG2 VAL 73 13.79 +/- 1.89 0.010% * 0.9419% (0.70 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 62 14.66 +/- 0.71 0.007% * 1.1156% (0.82 0.02 0.02) = 0.000% T HB3 PRO 35 - QG2 VAL 62 15.10 +/- 0.91 0.007% * 1.0704% (0.79 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 73 13.03 +/- 0.72 0.019% * 0.3104% (0.23 0.02 0.02) = 0.000% HG3 GLU- 54 - QG2 VAL 73 17.67 +/- 1.88 0.005% * 1.1737% (0.87 0.02 0.02) = 0.000% T HB VAL 80 - QG2 VAL 73 15.65 +/- 0.88 0.005% * 1.0204% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 117 - QG2 VAL 62 17.80 +/- 3.62 0.005% * 0.9107% (0.67 0.02 0.02) = 0.000% HB2 LYS+ 44 - QG2 VAL 73 13.89 +/- 0.93 0.015% * 0.2933% (0.22 0.02 0.02) = 0.000% T HB3 PRO 112 - QG2 VAL 62 16.00 +/- 0.81 0.005% * 0.7563% (0.56 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 73 16.35 +/- 1.32 0.006% * 0.5332% (0.39 0.02 0.02) = 0.000% HG3 GLU- 107 - QG2 VAL 62 20.33 +/- 1.84 0.001% * 1.1147% (0.82 0.02 0.02) = 0.000% HB3 ASN 15 - QG2 VAL 62 20.27 +/- 0.95 0.001% * 0.6898% (0.51 0.02 0.02) = 0.000% T HB3 PRO 35 - QG2 VAL 73 23.68 +/- 1.02 0.000% * 1.1071% (0.82 0.02 0.02) = 0.000% HG2 GLU- 56 - QG2 VAL 73 23.18 +/- 1.60 0.001% * 0.5726% (0.42 0.02 0.02) = 0.000% HG3 GLU- 56 - QG2 VAL 73 23.18 +/- 1.49 0.001% * 0.4415% (0.33 0.02 0.02) = 0.000% HB3 ASN 15 - QG2 VAL 73 24.31 +/- 0.97 0.000% * 0.7135% (0.53 0.02 0.02) = 0.000% HG3 GLU- 10 - QG2 VAL 62 24.39 +/- 2.16 0.000% * 0.5099% (0.38 0.02 0.02) = 0.000% HG3 GLU- 10 - QG2 VAL 73 27.86 +/- 2.00 0.000% * 0.5274% (0.39 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 1 structures by 0.02 A, kept. Peak 44 (2.19, 0.58, 22.45 ppm): 16 chemical-shift based assignments, quality = 0.248, support = 4.86, residual support = 35.0: T HB VAL 99 - QD1 LEU 23 2.07 +/- 0.29 99.730% * 96.1425% (0.25 4.86 35.03) = 100.000% kept T HG3 MET 97 - QD1 LEU 23 7.03 +/- 1.29 0.207% * 0.0546% (0.03 0.02 0.02) = 0.000% T HG2 GLN 102 - QD1 LEU 23 9.07 +/- 1.19 0.017% * 0.3232% (0.20 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 23 8.30 +/- 0.51 0.034% * 0.1302% (0.08 0.02 0.02) = 0.000% HG2 GLU- 64 - QD1 LEU 23 12.31 +/- 1.11 0.003% * 0.4032% (0.25 0.02 0.02) = 0.000% HG3 GLU- 64 - QD1 LEU 23 12.41 +/- 1.31 0.003% * 0.3481% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 14.03 +/- 0.89 0.001% * 0.3974% (0.25 0.02 0.02) = 0.000% HB3 PRO 104 - QD1 LEU 23 15.34 +/- 0.70 0.001% * 0.3895% (0.24 0.02 0.02) = 0.000% HB3 GLU- 75 - QD1 LEU 23 12.63 +/- 0.82 0.002% * 0.1154% (0.07 0.02 0.02) = 0.000% HG2 PRO 104 - QD1 LEU 23 14.82 +/- 0.70 0.001% * 0.1377% (0.09 0.02 0.02) = 0.000% T HG2 GLN 16 - QD1 LEU 23 18.80 +/- 0.97 0.000% * 0.3818% (0.24 0.02 0.02) = 0.000% HB2 ASP- 82 - QD1 LEU 23 18.03 +/- 1.07 0.000% * 0.3371% (0.21 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 LEU 23 18.55 +/- 0.45 0.000% * 0.2701% (0.17 0.02 0.02) = 0.000% T HG3 GLN 16 - QD1 LEU 23 18.63 +/- 1.11 0.000% * 0.1659% (0.10 0.02 0.02) = 0.000% T HG2 MET 126 - QD1 LEU 23 25.48 +/- 1.91 0.000% * 0.3232% (0.20 0.02 0.02) = 0.000% T HG3 MET 126 - QD1 LEU 23 25.35 +/- 1.77 0.000% * 0.0799% (0.05 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 45 (2.15, 0.11, 22.44 ppm): 14 chemical-shift based assignments, quality = 0.984, support = 4.29, residual support = 99.2: O T HB VAL 47 - QG2 VAL 47 2.12 +/- 0.01 99.645% * 96.6506% (0.98 4.29 99.24) = 99.999% kept HG3 GLU- 64 - QG2 VAL 47 8.65 +/- 1.48 0.072% * 0.4516% (0.99 0.02 0.02) = 0.000% HG2 GLU- 45 - QG2 VAL 47 6.70 +/- 0.54 0.115% * 0.1394% (0.30 0.02 0.02) = 0.000% HG2 GLU- 64 - QG2 VAL 47 8.90 +/- 1.19 0.032% * 0.3798% (0.83 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 47 7.19 +/- 0.95 0.092% * 0.1215% (0.27 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 47 10.40 +/- 1.23 0.010% * 0.2740% (0.60 0.02 0.02) = 0.000% HG2 GLN 102 - QG2 VAL 47 9.26 +/- 1.15 0.021% * 0.1127% (0.25 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 47 11.03 +/- 0.93 0.006% * 0.2812% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG2 VAL 47 13.04 +/- 0.80 0.002% * 0.4428% (0.97 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 47 13.08 +/- 0.91 0.002% * 0.4247% (0.93 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 47 15.31 +/- 1.20 0.001% * 0.3103% (0.68 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 VAL 47 15.03 +/- 0.74 0.001% * 0.2317% (0.51 0.02 0.02) = 0.000% HB2 ASP- 82 - QG2 VAL 47 14.88 +/- 0.99 0.001% * 0.1006% (0.22 0.02 0.02) = 0.000% HB VAL 105 - QG2 VAL 47 15.68 +/- 1.12 0.001% * 0.0791% (0.17 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 46 (1.92, 0.58, 22.44 ppm): 14 chemical-shift based assignments, quality = 0.238, support = 5.31, residual support = 150.3: O T HB2 LEU 23 - QD1 LEU 23 3.05 +/- 0.21 82.846% * 97.1867% (0.24 5.31 150.41) = 99.941% kept T HB ILE 29 - QD1 LEU 23 4.40 +/- 0.51 10.504% * 0.3782% (0.25 0.02 2.02) = 0.049% HB3 ARG+ 53 - QD1 LEU 23 4.92 +/- 0.55 6.325% * 0.1170% (0.08 0.02 0.02) = 0.009% HB3 GLN 102 - QD1 LEU 23 9.54 +/- 0.63 0.107% * 0.2146% (0.14 0.02 0.02) = 0.000% HG3 PRO 31 - QD1 LEU 23 9.14 +/- 1.25 0.142% * 0.1054% (0.07 0.02 0.02) = 0.000% HB3 GLU- 56 - QD1 LEU 23 13.09 +/- 0.68 0.015% * 0.3585% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 55 - QD1 LEU 23 11.85 +/- 0.64 0.028% * 0.1170% (0.08 0.02 0.02) = 0.000% HB2 GLU- 75 - QD1 LEU 23 13.75 +/- 0.91 0.012% * 0.1845% (0.12 0.02 0.02) = 0.000% HB2 PRO 112 - QD1 LEU 23 15.63 +/- 1.00 0.005% * 0.2420% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 14.03 +/- 0.89 0.010% * 0.1244% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD1 LEU 23 17.06 +/- 1.14 0.003% * 0.2897% (0.19 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 LEU 23 21.16 +/- 3.16 0.001% * 0.3035% (0.20 0.02 0.02) = 0.000% HB2 GLU- 10 - QD1 LEU 23 22.70 +/- 1.46 0.001% * 0.3035% (0.20 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 LEU 23 19.96 +/- 1.31 0.001% * 0.0750% (0.05 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 47 (1.86, -0.03, 22.32 ppm): 8 chemical-shift based assignments, quality = 0.916, support = 0.978, residual support = 2.34: HB3 LYS+ 72 - QD1 LEU 74 3.28 +/- 0.60 92.737% * 91.5191% (0.92 0.98 2.34) = 99.950% kept HG3 LYS+ 120 - QD1 LEU 74 9.02 +/- 2.74 3.207% * 0.6913% (0.34 0.02 0.02) = 0.026% HG2 PRO 112 - QD1 LEU 74 6.07 +/- 0.73 3.487% * 0.3804% (0.19 0.02 2.49) = 0.016% HB2 LYS+ 66 - QD1 LEU 74 8.50 +/- 0.48 0.530% * 1.1473% (0.56 0.02 0.02) = 0.007% HB3 LYS+ 60 - QD1 LEU 74 14.48 +/- 0.84 0.019% * 1.8175% (0.89 0.02 0.02) = 0.000% HB VAL 94 - QD1 LEU 74 16.35 +/- 0.81 0.010% * 2.0220% (0.99 0.02 0.02) = 0.000% HB2 PRO 104 - QD1 LEU 74 21.07 +/- 2.24 0.003% * 1.9170% (0.94 0.02 0.02) = 0.000% HB2 PRO 59 - QD1 LEU 74 17.01 +/- 1.94 0.007% * 0.5053% (0.25 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 50 (1.74, 0.95, 22.34 ppm): 10 chemical-shift based assignments, quality = 0.871, support = 0.75, residual support = 16.1: HB ILE 48 - QG2 VAL 62 3.64 +/- 0.41 99.796% * 83.8696% (0.87 0.75 16.15) = 99.995% kept HB2 LYS+ 117 - QG2 VAL 73 13.76 +/- 1.81 0.066% * 2.3050% (0.90 0.02 0.02) = 0.002% HB3 LEU 23 - QG2 VAL 73 14.12 +/- 1.65 0.051% * 2.3307% (0.91 0.02 0.02) = 0.001% HB3 LEU 23 - QG2 VAL 62 13.81 +/- 0.86 0.038% * 2.2365% (0.87 0.02 0.02) = 0.001% HB2 LYS+ 117 - QG2 VAL 62 18.02 +/- 3.59 0.016% * 2.2118% (0.86 0.02 0.02) = 0.000% HB ILE 48 - QG2 VAL 73 16.76 +/- 1.57 0.014% * 2.3307% (0.91 0.02 0.02) = 0.000% T HB2 LEU 17 - QG2 VAL 62 17.20 +/- 0.91 0.011% * 1.8069% (0.70 0.02 0.02) = 0.000% T HB2 LEU 17 - QG2 VAL 73 21.58 +/- 0.75 0.003% * 1.8829% (0.73 0.02 0.02) = 0.000% HB2 GLN 16 - QG2 VAL 62 20.08 +/- 0.84 0.004% * 0.5024% (0.20 0.02 0.02) = 0.000% HB2 GLN 16 - QG2 VAL 73 25.08 +/- 0.77 0.001% * 0.5235% (0.20 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 51 (1.68, -0.03, 22.32 ppm): 8 chemical-shift based assignments, quality = 0.893, support = 1.09, residual support = 1.08: HG3 ARG+ 84 - QD1 LEU 74 3.32 +/- 0.56 98.042% * 89.8726% (0.89 1.09 1.08) = 99.974% kept HB3 LYS+ 66 - QD1 LEU 74 7.29 +/- 0.49 1.317% * 1.0454% (0.56 0.02 0.02) = 0.016% HB3 MET 97 - QD1 LEU 74 9.61 +/- 0.67 0.241% * 1.3408% (0.72 0.02 0.02) = 0.004% HB3 LYS+ 81 - QD1 LEU 74 11.14 +/- 0.91 0.127% * 1.7046% (0.92 0.02 0.02) = 0.002% HB ILE 100 - QD1 LEU 74 10.27 +/- 0.59 0.170% * 1.1200% (0.60 0.02 0.02) = 0.002% HG13 ILE 19 - QD1 LEU 74 12.33 +/- 1.16 0.054% * 1.6560% (0.89 0.02 0.02) = 0.001% HB3 MET 126 - QD1 LEU 74 14.48 +/- 3.00 0.048% * 1.4786% (0.80 0.02 0.02) = 0.001% HD3 LYS+ 55 - QD1 LEU 74 25.25 +/- 1.15 0.001% * 1.7820% (0.96 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 52 (1.63, 0.58, 22.44 ppm): 9 chemical-shift based assignments, quality = 0.245, support = 3.87, residual support = 150.4: O HG LEU 23 - QD1 LEU 23 2.12 +/- 0.01 95.634% * 96.9905% (0.24 3.87 150.41) = 99.981% kept T HG12 ILE 101 - QD1 LEU 23 4.27 +/- 0.92 2.987% * 0.5062% (0.25 0.02 0.02) = 0.016% HB3 ARG+ 22 - QD1 LEU 23 4.35 +/- 0.20 1.321% * 0.1562% (0.08 0.02 5.63) = 0.002% HB ILE 68 - QD1 LEU 23 7.87 +/- 0.56 0.040% * 0.5051% (0.25 0.02 0.02) = 0.000% HG LEU 43 - QD1 LEU 23 9.50 +/- 0.92 0.014% * 0.5051% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 23 14.49 +/- 2.48 0.002% * 0.2663% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 LEU 23 12.47 +/- 0.91 0.003% * 0.1262% (0.06 0.02 0.02) = 0.000% HB VAL 122 - QD1 LEU 23 15.92 +/- 0.92 0.001% * 0.5051% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 23 18.14 +/- 0.80 0.000% * 0.4391% (0.21 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 53 (1.59, 1.02, 22.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (1.55, 1.54, 22.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (1.48, -0.03, 22.35 ppm): 9 chemical-shift based assignments, quality = 0.156, support = 0.571, residual support = 1.19: HB2 LYS+ 72 - QD1 LEU 74 3.96 +/- 0.51 63.944% * 16.8779% (0.31 1.13 2.34) = 50.657% kept QB ALA 70 - QD1 LEU 74 5.16 +/- 0.46 12.996% * 80.3102% (1.00 1.65 0.57) = 48.990% HB3 LEU 67 - QD1 LEU 74 6.24 +/- 0.64 6.556% * 0.5887% (0.60 0.02 34.78) = 0.181% HG3 LYS+ 72 - QD1 LEU 74 5.23 +/- 0.88 16.288% * 0.2161% (0.22 0.02 2.34) = 0.165% HB3 LYS+ 44 - QD1 LEU 74 12.49 +/- 1.20 0.118% * 0.9685% (1.00 0.02 0.02) = 0.005% HD3 LYS+ 108 - QD1 LEU 74 15.68 +/- 2.18 0.026% * 0.3990% (0.41 0.02 0.02) = 0.000% HG13 ILE 48 - QD1 LEU 74 15.33 +/- 1.39 0.025% * 0.2996% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD1 LEU 74 14.54 +/- 1.26 0.031% * 0.1700% (0.17 0.02 0.02) = 0.000% HG2 PRO 59 - QD1 LEU 74 16.30 +/- 1.81 0.016% * 0.1700% (0.17 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 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 = 0.273, support = 2.61, residual support = 35.1: HG2 LYS+ 78 - QG2 THR 79 2.84 +/- 0.15 92.824% * 92.5645% (0.27 2.62 35.11) = 99.928% kept QG2 THR 39 - QG2 THR 79 5.36 +/- 1.06 4.814% * 0.9765% (0.38 0.02 0.75) = 0.055% QB ALA 37 - QG2 THR 79 6.09 +/- 0.97 2.248% * 0.6029% (0.23 0.02 0.02) = 0.016% HG LEU 67 - QG2 THR 79 9.26 +/- 0.85 0.097% * 0.8700% (0.34 0.02 0.02) = 0.001% HG13 ILE 68 - QG2 THR 79 14.80 +/- 0.89 0.005% * 1.2061% (0.47 0.02 0.02) = 0.000% QB ALA 93 - QG2 THR 79 15.77 +/- 1.01 0.004% * 0.9238% (0.36 0.02 0.02) = 0.000% HG13 ILE 100 - QG2 THR 79 17.50 +/- 0.96 0.002% * 0.9238% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 20 - QG2 THR 79 18.51 +/- 1.00 0.001% * 1.2978% (0.50 0.02 0.02) = 0.000% QB ALA 11 - QG2 THR 79 16.79 +/- 1.71 0.003% * 0.3353% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG2 THR 79 16.90 +/- 0.94 0.002% * 0.2994% (0.12 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.161, support = 2.61, residual support = 35.0: T QG2 THR 79 - HG2 LYS+ 78 2.84 +/- 0.15 95.050% * 91.2625% (0.16 2.62 35.11) = 99.760% kept T QG2 THR 79 - QG2 THR 39 5.36 +/- 1.06 4.874% * 4.2561% (0.99 0.02 0.75) = 0.239% QG2 THR 95 - QG2 THR 39 10.46 +/- 0.63 0.041% * 1.9252% (0.45 0.02 0.02) = 0.001% QG2 THR 61 - QG2 THR 39 11.79 +/- 0.89 0.021% * 1.9252% (0.45 0.02 0.02) = 0.000% QG2 THR 95 - HG2 LYS+ 78 13.32 +/- 1.11 0.011% * 0.3155% (0.07 0.02 0.02) = 0.000% QG2 THR 61 - HG2 LYS+ 78 16.41 +/- 1.45 0.003% * 0.3155% (0.07 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 66 (0.95, 0.59, 22.39 ppm): 11 chemical-shift based assignments, quality = 0.127, support = 3.55, residual support = 35.0: QG2 VAL 99 - QD1 LEU 23 2.41 +/- 0.39 95.391% * 96.0998% (0.13 3.55 35.03) = 99.968% kept QG2 ILE 29 - QD1 LEU 23 4.71 +/- 0.68 4.463% * 0.6471% (0.15 0.02 2.02) = 0.031% QG2 VAL 62 - QD1 LEU 23 10.08 +/- 0.75 0.024% * 0.6135% (0.14 0.02 0.02) = 0.000% HG12 ILE 68 - QD1 LEU 23 8.98 +/- 0.97 0.057% * 0.2002% (0.05 0.02 0.02) = 0.000% QG2 VAL 73 - QD1 LEU 23 11.09 +/- 1.23 0.017% * 0.6428% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 LEU 23 11.93 +/- 1.59 0.011% * 0.4196% (0.10 0.02 0.02) = 0.000% QD1 LEU 17 - QD1 LEU 23 11.59 +/- 0.67 0.011% * 0.3934% (0.09 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 LEU 23 12.35 +/- 1.60 0.009% * 0.3672% (0.09 0.02 0.02) = 0.000% QG2 VAL 80 - QD1 LEU 23 11.89 +/- 1.04 0.010% * 0.1136% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 23 14.79 +/- 2.71 0.005% * 0.1617% (0.04 0.02 0.02) = 0.000% HB2 ARG+ 84 - QD1 LEU 23 15.14 +/- 1.21 0.002% * 0.3412% (0.08 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.92, 3.87, 63.78 ppm): 28 chemical-shift based assignments, quality = 0.449, support = 1.17, residual support = 2.45: QG2 VAL 87 - HB2 SER 85 3.88 +/- 0.80 77.671% * 64.9884% (0.45 1.18 2.46) = 99.503% kept HB2 ARG+ 84 - HB2 SER 85 6.01 +/- 0.77 12.741% * 1.1847% (0.49 0.02 3.18) = 0.298% QG2 VAL 80 - HB2 SER 85 7.82 +/- 1.57 1.852% * 1.9795% (0.81 0.02 0.02) = 0.072% QD1 LEU 17 - HB2 SER 85 7.21 +/- 1.55 3.288% * 1.0186% (0.42 0.02 0.02) = 0.066% QG1 VAL 80 - HB2 SER 85 7.47 +/- 1.74 3.178% * 0.4659% (0.19 0.02 0.02) = 0.029% QD1 LEU 67 - HB2 SER 85 9.39 +/- 0.76 0.408% * 1.4374% (0.59 0.02 0.02) = 0.012% QG2 VAL 40 - HB2 SER 85 9.39 +/- 1.16 0.465% * 1.1010% (0.45 0.02 0.02) = 0.010% QG1 VAL 47 - HB3 SER 27 10.74 +/- 1.29 0.236% * 1.4186% (0.58 0.02 0.02) = 0.007% HG12 ILE 68 - HB2 SER 85 14.74 +/- 1.23 0.029% * 1.6756% (0.69 0.02 0.02) = 0.001% QG1 VAL 47 - HB2 SER 85 15.17 +/- 1.59 0.023% * 1.2692% (0.52 0.02 0.02) = 0.001% QG2 VAL 40 - HB3 SER 27 16.35 +/- 1.24 0.015% * 1.2305% (0.50 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 27 16.86 +/- 1.22 0.012% * 1.2305% (0.50 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 SER 27 17.09 +/- 1.22 0.012% * 1.1384% (0.47 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 SER 27 18.21 +/- 0.89 0.008% * 1.6066% (0.66 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 27 18.54 +/- 2.64 0.010% * 1.0486% (0.43 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 27 19.15 +/- 1.42 0.006% * 1.8728% (0.77 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 27 18.76 +/- 2.61 0.009% * 1.2305% (0.50 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 SER 27 19.61 +/- 1.48 0.005% * 2.2125% (0.91 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 27 17.21 +/- 1.32 0.011% * 0.4096% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 SER 85 23.28 +/- 2.03 0.002% * 1.8152% (0.74 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 SER 85 17.47 +/- 1.53 0.009% * 0.3665% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 27 25.20 +/- 3.27 0.002% * 2.0288% (0.83 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 SER 27 19.88 +/- 1.44 0.005% * 0.5207% (0.21 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 SER 27 25.24 +/- 1.92 0.001% * 1.3241% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 SER 85 27.11 +/- 3.49 0.001% * 1.5992% (0.66 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 SER 85 24.86 +/- 1.67 0.001% * 0.9382% (0.38 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 SER 85 25.49 +/- 1.80 0.001% * 1.1010% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 SER 27 35.91 +/- 3.77 0.000% * 1.7874% (0.73 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 1 structures by 0.10 A, kept. Peak 69 (0.91, 0.11, 22.43 ppm): 14 chemical-shift based assignments, quality = 0.879, support = 4.58, residual support = 99.2: O QG1 VAL 47 - QG2 VAL 47 2.05 +/- 0.05 99.445% * 96.7167% (0.88 4.58 99.24) = 99.998% kept QG2 VAL 40 - QG2 VAL 47 5.23 +/- 0.57 0.462% * 0.3935% (0.82 0.02 0.02) = 0.002% QD1 LEU 67 - QG2 VAL 47 7.69 +/- 0.44 0.038% * 0.4457% (0.93 0.02 0.02) = 0.000% QG2 VAL 80 - QG2 VAL 47 9.04 +/- 0.92 0.017% * 0.3236% (0.67 0.02 0.02) = 0.000% QG1 VAL 80 - QG2 VAL 47 9.41 +/- 1.04 0.014% * 0.2293% (0.48 0.02 0.02) = 0.000% HG12 ILE 68 - QG2 VAL 47 10.12 +/- 1.12 0.009% * 0.2293% (0.48 0.02 0.02) = 0.000% QG2 VAL 87 - QG2 VAL 47 11.70 +/- 1.14 0.003% * 0.3935% (0.82 0.02 0.02) = 0.000% QD1 LEU 17 - QG2 VAL 47 10.49 +/- 0.85 0.006% * 0.1049% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 VAL 47 16.25 +/- 2.28 0.001% * 0.2667% (0.55 0.02 0.02) = 0.000% QG2 VAL 105 - QG2 VAL 47 13.62 +/- 1.14 0.001% * 0.1175% (0.24 0.02 0.02) = 0.000% QG1 VAL 105 - QG2 VAL 47 13.17 +/- 1.23 0.002% * 0.0932% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 84 - QG2 VAL 47 14.65 +/- 1.23 0.001% * 0.1310% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 117 - QG2 VAL 47 19.95 +/- 3.59 0.000% * 0.4618% (0.96 0.02 0.02) = 0.000% QG2 VAL 125 - QG2 VAL 47 15.98 +/- 1.67 0.001% * 0.0932% (0.19 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.75, 0.11, 22.44 ppm): 5 chemical-shift based assignments, quality = 0.939, support = 2.0, residual support = 12.6: HG3 LYS+ 44 - QG2 VAL 47 3.06 +/- 0.51 91.786% * 98.4108% (0.94 2.00 12.61) = 99.965% kept QG2 ILE 48 - QG2 VAL 47 5.32 +/- 0.72 5.588% * 0.4096% (0.39 0.02 21.74) = 0.025% QG1 VAL 40 - QG2 VAL 47 6.64 +/- 0.81 1.742% * 0.2594% (0.25 0.02 0.02) = 0.005% HG3 LYS+ 66 - QG2 VAL 47 8.18 +/- 1.26 0.427% * 0.6310% (0.60 0.02 0.02) = 0.003% QD1 ILE 68 - QG2 VAL 47 8.36 +/- 0.99 0.456% * 0.2892% (0.28 0.02 0.02) = 0.001% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 75 (0.73, -0.03, 22.35 ppm): 7 chemical-shift based assignments, quality = 0.795, support = 5.17, residual support = 123.7: O HG LEU 74 - QD1 LEU 74 2.12 +/- 0.01 98.377% * 97.9566% (0.80 5.17 123.71) = 99.992% kept QD1 ILE 68 - QD1 LEU 74 4.70 +/- 0.64 1.516% * 0.4688% (0.98 0.02 7.52) = 0.007% QG1 VAL 40 - QD1 LEU 74 7.85 +/- 0.95 0.073% * 0.4719% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 LEU 74 8.64 +/- 0.68 0.025% * 0.3615% (0.76 0.02 0.02) = 0.000% QG2 THR 96 - QD1 LEU 74 10.60 +/- 0.98 0.008% * 0.1460% (0.31 0.02 0.02) = 0.000% QG2 ILE 101 - QD1 LEU 74 13.69 +/- 0.46 0.001% * 0.2700% (0.57 0.02 0.02) = 0.000% QG2 ILE 48 - QD1 LEU 74 14.70 +/- 0.95 0.001% * 0.3252% (0.68 0.02 0.02) = 0.000% Distance limit 4.07 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 = 3.55, residual support = 35.0: T QD1 LEU 23 - QG2 VAL 99 2.41 +/- 0.39 99.143% * 99.2279% (0.05 3.55 35.03) = 99.999% kept QD1 ILE 101 - QG2 VAL 99 5.55 +/- 0.70 0.803% * 0.1129% (0.01 0.02 0.33) = 0.001% QG2 VAL 122 - QG2 VAL 99 12.19 +/- 0.70 0.008% * 0.5694% (0.05 0.02 0.02) = 0.000% QG2 ILE 48 - QG2 VAL 99 9.35 +/- 0.47 0.045% * 0.0898% (0.01 0.02 0.02) = 0.000% Distance limit 4.36 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 = 5.31, residual support = 123.7: O QD2 LEU 74 - QD1 LEU 74 2.10 +/- 0.03 99.989% * 99.7676% (0.98 5.31 123.71) = 100.000% kept QD2 LEU 43 - QD1 LEU 74 10.33 +/- 1.51 0.011% * 0.2324% (0.60 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.0224, support = 0.0138, residual support = 0.0138: QD1 ILE 48 - QD1 LEU 23 8.73 +/- 0.70 68.878% * 50.0000% (0.03 0.02 0.02) = 68.878% kept HG12 ILE 48 - QD1 LEU 23 10.07 +/- 0.83 31.122% * 50.0000% (0.03 0.02 0.02) = 31.122% Distance limit 4.17 A violated in 20 structures by 4.56 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 = 150.4: O T QD2 LEU 23 - QD1 LEU 23 2.07 +/- 0.05 99.999% * 99.5960% (0.24 4.97 150.41) = 100.000% kept T QG1 VAL 122 - QD1 LEU 23 14.08 +/- 0.97 0.001% * 0.4040% (0.24 0.02 0.02) = 0.000% Distance limit 3.68 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 = 4.62, residual support = 39.7: HN VAL 62 - QG2 VAL 62 1.94 +/- 0.09 99.770% * 97.1062% (0.16 4.62 39.73) = 99.999% kept HN SER 69 - QG2 VAL 73 5.58 +/- 0.49 0.228% * 0.2962% (0.11 0.02 0.02) = 0.001% HN PHE 34 - QG2 VAL 62 14.32 +/- 0.90 0.001% * 0.5076% (0.19 0.02 0.02) = 0.000% HN THR 95 - QG2 VAL 62 15.35 +/- 0.92 0.000% * 0.3777% (0.14 0.02 0.02) = 0.000% HN VAL 62 - QG2 VAL 73 15.88 +/- 0.79 0.000% * 0.4650% (0.17 0.02 0.02) = 0.000% HN SER 69 - QG2 VAL 62 15.48 +/- 0.86 0.000% * 0.2677% (0.10 0.02 0.02) = 0.000% HN THR 95 - QG2 VAL 73 17.18 +/- 0.93 0.000% * 0.4180% (0.16 0.02 0.02) = 0.000% HN PHE 34 - QG2 VAL 73 21.16 +/- 0.86 0.000% * 0.5617% (0.21 0.02 0.02) = 0.000% Distance limit 4.04 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 = 4.66, residual support = 19.8: HN VAL 80 - QG2 THR 79 3.26 +/- 0.15 98.437% * 98.0718% (0.30 4.66 19.81) = 99.993% kept HN THR 39 - QG2 THR 79 7.03 +/- 0.89 1.399% * 0.4594% (0.32 0.02 0.75) = 0.007% HN SER 85 - QG2 THR 79 9.85 +/- 0.76 0.140% * 0.1795% (0.13 0.02 0.02) = 0.000% HN LYS+ 20 - QG2 THR 79 14.60 +/- 0.90 0.013% * 1.0044% (0.71 0.02 0.02) = 0.000% HN VAL 73 - QG2 THR 79 15.21 +/- 0.75 0.010% * 0.2849% (0.20 0.02 0.02) = 0.000% Distance limit 4.98 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 = 4.28, residual support = 30.0: HN VAL 73 - QG2 VAL 73 2.50 +/- 0.45 99.899% * 96.2140% (0.44 4.28 30.03) = 99.999% kept HN THR 39 - QG2 VAL 62 9.24 +/- 0.64 0.064% * 0.5608% (0.55 0.02 0.02) = 0.000% HN VAL 80 - QG2 VAL 62 10.90 +/- 0.89 0.022% * 0.5400% (0.53 0.02 0.02) = 0.000% HN LYS+ 20 - QG2 VAL 62 13.53 +/- 0.93 0.007% * 0.5608% (0.55 0.02 0.02) = 0.000% HN VAL 80 - QG2 VAL 73 15.01 +/- 0.77 0.003% * 0.5461% (0.53 0.02 0.02) = 0.000% HN LYS+ 20 - QG2 VAL 73 15.89 +/- 0.99 0.003% * 0.5671% (0.55 0.02 0.02) = 0.000% HN VAL 73 - QG2 VAL 62 17.47 +/- 0.75 0.001% * 0.4441% (0.43 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 73 18.62 +/- 0.79 0.001% * 0.5671% (0.55 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 95 (8.45, 4.27, 63.48 ppm): 18 chemical-shift based assignments, quality = 0.355, support = 1.0, residual support = 1.34: O HN CYS 123 - HA VAL 122 2.34 +/- 0.09 98.087% * 82.8729% (0.35 1.00 1.34) = 99.963% kept HN LEU 74 - HA VAL 122 6.44 +/- 0.87 0.341% * 4.3771% (0.94 0.02 11.54) = 0.018% HN LYS+ 113 - HA VAL 122 6.09 +/- 1.89 1.294% * 0.8740% (0.19 0.02 0.02) = 0.014% HN GLU- 75 - HA VAL 122 7.03 +/- 0.90 0.208% * 1.6575% (0.35 0.02 0.02) = 0.004% HN ARG+ 53 - HB3 SER 49 7.95 +/- 0.43 0.068% * 0.1661% (0.04 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 122 17.46 +/- 2.13 0.001% * 3.2068% (0.69 0.02 0.02) = 0.000% HN ARG+ 53 - HA VAL 122 25.55 +/- 1.06 0.000% * 1.8156% (0.39 0.02 0.02) = 0.000% HN LEU 74 - HB3 SER 49 21.07 +/- 1.18 0.000% * 0.4005% (0.09 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 122 29.23 +/- 1.80 0.000% * 2.1496% (0.46 0.02 0.02) = 0.000% HN GLU- 75 - HB3 SER 49 19.75 +/- 1.25 0.000% * 0.1517% (0.03 0.02 0.02) = 0.000% HN GLU- 107 - HB3 SER 49 22.48 +/- 1.10 0.000% * 0.2935% (0.06 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 122 25.62 +/- 1.58 0.000% * 0.5977% (0.13 0.02 0.02) = 0.000% HN HIS+ 14 - HA VAL 122 33.77 +/- 1.65 0.000% * 0.8740% (0.19 0.02 0.02) = 0.000% HN LYS+ 113 - HB3 SER 49 23.54 +/- 1.90 0.000% * 0.0800% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HB3 SER 49 26.95 +/- 0.37 0.000% * 0.1967% (0.04 0.02 0.02) = 0.000% HN GLU- 18 - HB3 SER 49 21.86 +/- 0.40 0.000% * 0.0547% (0.01 0.02 0.02) = 0.000% HN CYS 123 - HB3 SER 49 27.02 +/- 2.16 0.000% * 0.1517% (0.03 0.02 0.02) = 0.000% HN HIS+ 14 - HB3 SER 49 25.09 +/- 0.83 0.000% * 0.0800% (0.02 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.0306, support = 3.13, residual support = 11.2: HN LEU 74 - QG2 VAL 73 3.83 +/- 0.18 79.667% * 36.7606% (0.04 4.07 14.56) = 76.984% kept HN LYS+ 113 - QG2 VAL 73 5.60 +/- 1.47 19.939% * 43.8952% (0.26 0.75 0.27) = 23.007% HN GLU- 18 - QG1 VAL 47 14.11 +/- 0.81 0.034% * 2.0796% (0.46 0.02 0.02) = 0.002% HN GLU- 107 - QG2 VAL 73 12.19 +/- 0.90 0.086% * 0.7100% (0.16 0.02 0.02) = 0.002% HN LYS+ 113 - QG1 VAL 47 14.73 +/- 1.11 0.028% * 2.1216% (0.47 0.02 0.02) = 0.002% HN LEU 74 - QG1 VAL 47 11.15 +/- 0.60 0.135% * 0.3274% (0.07 0.02 0.02) = 0.001% HN GLU- 107 - QG1 VAL 47 15.35 +/- 1.09 0.021% * 1.2868% (0.28 0.02 0.02) = 0.001% HN LYS+ 113 - QG2 VAL 62 16.12 +/- 1.30 0.016% * 1.3651% (0.30 0.02 0.02) = 0.001% HN GLU- 18 - QG2 VAL 62 16.44 +/- 0.88 0.014% * 1.3381% (0.29 0.02 0.02) = 0.000% HN GLY 92 - QG1 VAL 47 18.37 +/- 0.84 0.007% * 1.7721% (0.39 0.02 0.02) = 0.000% HN LEU 74 - QG2 VAL 62 13.90 +/- 0.74 0.037% * 0.2106% (0.05 0.02 0.02) = 0.000% HN GLU- 107 - QG2 VAL 62 18.59 +/- 1.35 0.007% * 0.8280% (0.18 0.02 0.02) = 0.000% HN GLU- 18 - QG2 VAL 73 19.80 +/- 0.84 0.004% * 1.1474% (0.25 0.02 0.02) = 0.000% HN GLY 92 - QG2 VAL 62 20.69 +/- 0.88 0.003% * 1.1402% (0.25 0.02 0.02) = 0.000% HN GLU- 10 - QG1 VAL 47 24.51 +/- 1.29 0.001% * 1.8403% (0.41 0.02 0.02) = 0.000% HN GLY 92 - QG2 VAL 73 22.97 +/- 0.84 0.002% * 0.9777% (0.22 0.02 0.02) = 0.000% HN GLU- 10 - QG2 VAL 62 25.41 +/- 1.28 0.001% * 1.1841% (0.26 0.02 0.02) = 0.000% HN GLU- 10 - QG2 VAL 73 29.05 +/- 1.71 0.000% * 1.0154% (0.22 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 97 (8.26, 4.06, 63.54 ppm): 36 chemical-shift based assignments, quality = 0.0265, support = 2.86, residual support = 9.61: O HN SER 49 - HB3 SER 49 3.16 +/- 0.13 50.663% * 28.8015% (0.05 5.30 17.81) = 53.975% kept O HN SER 49 - HB2 SER 49 3.69 +/- 0.26 21.740% * 56.8125% (0.11 4.58 17.81) = 45.687% HN GLY 58 - HB2 SER 49 4.25 +/- 1.15 22.366% * 0.3671% (0.17 0.02 0.02) = 0.304% HN GLY 58 - HB3 SER 49 5.41 +/- 1.09 2.800% * 0.1608% (0.07 0.02 0.02) = 0.017% HN ASN 89 - HB3 SER 85 6.63 +/- 1.61 2.305% * 0.1812% (0.08 0.02 0.02) = 0.015% HN ASP- 115 - HA VAL 125 15.47 +/- 4.31 0.029% * 0.8553% (0.39 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 SER 85 9.98 +/- 1.13 0.065% * 0.2540% (0.11 0.02 0.02) = 0.001% HN LEU 67 - HB3 SER 85 13.53 +/- 1.31 0.011% * 0.2540% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HA VAL 125 20.64 +/- 5.76 0.004% * 0.4500% (0.20 0.02 0.02) = 0.000% HN GLN 16 - HB3 SER 85 16.53 +/- 2.00 0.003% * 0.4188% (0.19 0.02 0.02) = 0.000% HN LEU 67 - HA VAL 125 16.67 +/- 1.89 0.003% * 0.4500% (0.20 0.02 0.02) = 0.000% HN LEU 67 - HB2 SER 49 16.99 +/- 0.97 0.002% * 0.4699% (0.21 0.02 0.02) = 0.000% HN THR 106 - HB2 SER 49 20.61 +/- 1.91 0.001% * 0.8851% (0.40 0.02 0.02) = 0.000% HN ASP- 115 - HB2 SER 49 23.55 +/- 3.98 0.001% * 0.8930% (0.40 0.02 0.02) = 0.000% HN GLU- 12 - HB3 SER 85 18.88 +/- 2.58 0.002% * 0.3123% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HB3 SER 49 17.12 +/- 1.09 0.002% * 0.2058% (0.09 0.02 0.02) = 0.000% HN ASP- 115 - HB3 SER 49 23.98 +/- 4.07 0.001% * 0.3911% (0.18 0.02 0.02) = 0.000% HN THR 106 - HB3 SER 49 21.80 +/- 1.75 0.001% * 0.3877% (0.17 0.02 0.02) = 0.000% HN THR 106 - HA VAL 125 26.48 +/- 4.49 0.000% * 0.8478% (0.38 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 SER 49 23.06 +/- 0.83 0.000% * 0.4699% (0.21 0.02 0.02) = 0.000% HN ASP- 115 - HB3 SER 85 24.09 +/- 1.98 0.000% * 0.4828% (0.22 0.02 0.02) = 0.000% HN ASN 89 - HA VAL 125 26.29 +/- 6.05 0.000% * 0.3210% (0.14 0.02 0.02) = 0.000% HN GLN 16 - HB2 SER 49 26.86 +/- 0.57 0.000% * 0.7747% (0.35 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 SER 49 22.41 +/- 0.70 0.000% * 0.2058% (0.09 0.02 0.02) = 0.000% HN SER 49 - HB3 SER 85 22.61 +/- 1.76 0.000% * 0.1342% (0.06 0.02 0.02) = 0.000% HN GLN 16 - HB3 SER 49 26.07 +/- 0.46 0.000% * 0.3393% (0.15 0.02 0.02) = 0.000% HN GLU- 12 - HB2 SER 49 29.46 +/- 1.26 0.000% * 0.5777% (0.26 0.02 0.02) = 0.000% HN ASN 89 - HB2 SER 49 27.39 +/- 1.06 0.000% * 0.3352% (0.15 0.02 0.02) = 0.000% HN GLY 58 - HA VAL 125 30.71 +/- 3.19 0.000% * 0.3516% (0.16 0.02 0.02) = 0.000% HN GLY 58 - HB3 SER 85 26.71 +/- 1.82 0.000% * 0.1985% (0.09 0.02 0.02) = 0.000% HN SER 49 - HA VAL 125 29.54 +/- 3.10 0.000% * 0.2378% (0.11 0.02 0.02) = 0.000% HN THR 106 - HB3 SER 85 31.96 +/- 2.09 0.000% * 0.4785% (0.22 0.02 0.02) = 0.000% HN GLN 16 - HA VAL 125 35.54 +/- 4.91 0.000% * 0.7419% (0.33 0.02 0.02) = 0.000% HN GLU- 12 - HB3 SER 49 28.52 +/- 1.31 0.000% * 0.2530% (0.11 0.02 0.02) = 0.000% HN ASN 89 - HB3 SER 49 26.84 +/- 1.04 0.000% * 0.1468% (0.07 0.02 0.02) = 0.000% HN GLU- 12 - HA VAL 125 37.56 +/- 5.89 0.000% * 0.5533% (0.25 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 98 (8.25, 3.99, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 99 (8.23, 0.95, 22.08 ppm): 24 chemical-shift based assignments, quality = 0.11, support = 2.23, residual support = 16.5: HN GLU- 45 - QG2 VAL 62 4.21 +/- 0.32 77.289% * 77.8564% (0.11 2.24 16.57) = 99.481% kept HN SER 49 - QG2 VAL 62 5.84 +/- 0.51 12.918% * 1.5344% (0.25 0.02 0.02) = 0.328% HN LEU 67 - QG2 VAL 73 6.50 +/- 0.60 7.001% * 1.3077% (0.21 0.02 0.02) = 0.151% HN GLY 58 - QG2 VAL 62 9.30 +/- 0.94 0.791% * 1.4291% (0.23 0.02 0.02) = 0.019% HN LEU 67 - QG2 VAL 62 10.48 +/- 0.94 0.370% * 1.2931% (0.21 0.02 0.02) = 0.008% HN ASP- 115 - QG2 VAL 73 9.97 +/- 1.75 0.917% * 0.3486% (0.06 0.02 0.02) = 0.005% HN LYS+ 81 - QG2 VAL 62 13.05 +/- 0.86 0.093% * 1.2931% (0.21 0.02 0.02) = 0.002% HN VAL 105 - QG2 VAL 73 14.00 +/- 1.30 0.075% * 1.0754% (0.17 0.02 0.02) = 0.001% HN LYS+ 117 - QG2 VAL 73 12.50 +/- 1.97 0.219% * 0.2119% (0.03 0.02 0.02) = 0.001% HN LYS+ 81 - QG2 VAL 73 15.76 +/- 0.78 0.032% * 1.3077% (0.21 0.02 0.02) = 0.001% HN VAL 105 - QG2 VAL 62 16.38 +/- 1.11 0.027% * 1.0634% (0.17 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 73 17.52 +/- 1.43 0.018% * 1.5518% (0.25 0.02 0.02) = 0.000% HN THR 106 - QG2 VAL 73 14.89 +/- 1.45 0.062% * 0.4353% (0.07 0.02 0.02) = 0.000% HN GLY 58 - QG2 VAL 73 17.97 +/- 1.26 0.015% * 1.4453% (0.23 0.02 0.02) = 0.000% HN ASP- 115 - QG2 VAL 62 16.00 +/- 3.01 0.062% * 0.3447% (0.06 0.02 0.02) = 0.000% HN GLU- 45 - QG2 VAL 73 16.63 +/- 1.03 0.023% * 0.7019% (0.11 0.02 0.02) = 0.000% HN VAL 94 - QG2 VAL 62 18.31 +/- 0.89 0.012% * 1.1242% (0.18 0.02 0.02) = 0.000% HN LYS+ 117 - QG2 VAL 62 16.41 +/- 3.30 0.047% * 0.2095% (0.03 0.02 0.02) = 0.000% HN VAL 94 - QG2 VAL 73 20.12 +/- 1.01 0.007% * 1.1369% (0.18 0.02 0.02) = 0.000% HN THR 106 - QG2 VAL 62 19.15 +/- 1.87 0.012% * 0.4304% (0.07 0.02 0.02) = 0.000% HN GLU- 12 - QG2 VAL 62 21.91 +/- 1.50 0.004% * 1.1242% (0.18 0.02 0.02) = 0.000% HN ALA 11 - QG2 VAL 62 22.82 +/- 1.14 0.003% * 0.8145% (0.13 0.02 0.02) = 0.000% HN GLU- 12 - QG2 VAL 73 27.70 +/- 1.40 0.001% * 1.1369% (0.18 0.02 0.02) = 0.000% HN ALA 11 - QG2 VAL 73 27.21 +/- 0.88 0.001% * 0.8237% (0.13 0.02 0.02) = 0.000% Distance limit 5.27 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 = 4.48, residual support = 26.5: HN LYS+ 63 - QG2 VAL 62 3.88 +/- 0.05 99.834% * 96.6422% (0.06 4.48 26.46) = 99.999% kept HN THR 38 - QG2 VAL 62 12.16 +/- 0.67 0.113% * 0.7665% (0.10 0.02 0.02) = 0.001% HN LYS+ 63 - QG2 VAL 73 15.37 +/- 0.67 0.027% * 0.4699% (0.06 0.02 0.02) = 0.000% HD22 ASN 89 - QG2 VAL 73 20.18 +/- 3.37 0.010% * 0.6706% (0.09 0.02 0.02) = 0.000% HN THR 38 - QG2 VAL 73 18.97 +/- 0.84 0.008% * 0.8356% (0.11 0.02 0.02) = 0.000% HD22 ASN 89 - QG2 VAL 62 20.07 +/- 2.94 0.008% * 0.6152% (0.08 0.02 0.02) = 0.000% Distance limit 4.81 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 = 2.23, residual support = 7.36: HE3 TRP 51 - QG1 VAL 47 3.57 +/- 0.31 99.981% * 99.4186% (0.65 2.23 7.36) = 100.000% kept HN ASP- 82 - QG1 VAL 47 15.24 +/- 0.63 0.019% * 0.5814% (0.42 0.02 0.02) = 0.000% Distance limit 4.58 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 = 0.515, support = 0.6, residual support = 4.07: HZ2 TRP 51 - QG1 VAL 47 2.80 +/- 0.57 79.925% * 23.1897% (0.93 1.09 7.36) = 55.305% kept HN VAL 47 - QG1 VAL 47 3.68 +/- 0.02 19.887% * 75.3143% (0.68 4.81 99.24) = 44.693% QE PHE 34 - QG1 VAL 47 9.51 +/- 0.74 0.086% * 0.4273% (0.93 0.02 0.02) = 0.001% HZ PHE 34 - QG1 VAL 47 10.18 +/- 0.90 0.057% * 0.4273% (0.93 0.02 0.02) = 0.001% QD PHE 34 - QG1 VAL 47 10.71 +/- 0.69 0.039% * 0.3452% (0.75 0.02 0.02) = 0.000% HN ARG+ 84 - QG1 VAL 47 14.13 +/- 0.69 0.006% * 0.2961% (0.65 0.02 0.02) = 0.000% Distance limit 5.39 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 = 1.31, residual support = 7.36: HZ3 TRP 51 - QG1 VAL 47 2.96 +/- 0.37 99.892% * 98.4261% (0.85 1.31 7.36) = 99.998% kept QE TYR 83 - QG1 VAL 47 9.66 +/- 0.40 0.108% * 1.5739% (0.89 0.02 0.02) = 0.002% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 104 (5.37, 1.10, 22.26 ppm): 1 chemical-shift based assignment, quality = 0.806, support = 3.36, residual support = 22.6: O T HA THR 79 - QG2 THR 79 3.15 +/- 0.27 100.000% *100.0000% (0.81 3.36 22.58) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 106 (4.58, 0.95, 22.15 ppm): 8 chemical-shift based assignments, quality = 0.429, support = 2.69, residual support = 21.5: HA LYS+ 72 - QG2 VAL 73 3.92 +/- 0.16 99.575% * 97.1061% (0.43 2.69 21.52) = 99.998% kept HA LYS+ 78 - QG2 VAL 62 11.10 +/- 1.18 0.221% * 0.5195% (0.31 0.02 0.02) = 0.001% HA LYS+ 78 - QG2 VAL 73 12.73 +/- 0.91 0.110% * 0.5254% (0.31 0.02 0.02) = 0.001% HA ASP- 25 - QG2 VAL 73 16.65 +/- 1.60 0.020% * 0.4096% (0.24 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 VAL 62 14.20 +/- 0.87 0.049% * 0.1593% (0.09 0.02 0.02) = 0.000% HA LYS+ 72 - QG2 VAL 62 18.49 +/- 0.73 0.009% * 0.7139% (0.42 0.02 0.02) = 0.000% HA ASP- 25 - QG2 VAL 62 17.98 +/- 0.90 0.012% * 0.4051% (0.24 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 VAL 73 21.80 +/- 1.52 0.004% * 0.1611% (0.10 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.51, 4.09, 63.63 ppm): 18 chemical-shift based assignments, quality = 0.0972, support = 0.0138, residual support = 0.0138: HA CYS 123 - HA VAL 125 6.64 +/- 0.04 68.232% * 7.6315% (0.14 0.02 0.02) = 69.188% kept HB THR 46 - HB3 SER 49 8.47 +/- 0.51 16.547% * 9.0868% (0.17 0.02 0.66) = 19.978% HB THR 46 - HB2 SER 49 9.19 +/- 0.47 9.973% * 5.7192% (0.11 0.02 0.66) = 7.579% HA SER 77 - HA VAL 125 16.44 +/- 3.77 1.633% * 7.6315% (0.14 0.02 0.02) = 1.656% HB THR 79 - HA VAL 125 20.32 +/- 5.12 0.331% * 12.0889% (0.22 0.02 0.02) = 0.531% HA ALA 103 - HB2 SER 49 12.79 +/- 1.21 1.536% * 1.4679% (0.03 0.02 0.02) = 0.300% HA ALA 103 - HB3 SER 49 13.99 +/- 1.10 0.845% * 2.3322% (0.04 0.02 0.02) = 0.262% HA SER 77 - HB3 SER 49 18.05 +/- 2.03 0.199% * 5.9308% (0.11 0.02 0.02) = 0.157% HB THR 79 - HB3 SER 49 20.63 +/- 1.03 0.079% * 9.3948% (0.17 0.02 0.02) = 0.099% HA SER 77 - HB2 SER 49 18.21 +/- 2.32 0.193% * 3.7328% (0.07 0.02 0.02) = 0.096% HB THR 79 - HB2 SER 49 21.27 +/- 1.26 0.067% * 5.9130% (0.11 0.02 0.02) = 0.052% HA LYS+ 32 - HB3 SER 49 18.24 +/- 0.71 0.164% * 1.6163% (0.03 0.02 0.02) = 0.035% HB THR 46 - HA VAL 125 29.10 +/- 2.95 0.012% * 11.6925% (0.22 0.02 0.02) = 0.019% HA LYS+ 32 - HB2 SER 49 19.07 +/- 0.75 0.126% * 1.0173% (0.02 0.02 0.02) = 0.017% HA ALA 103 - HA VAL 125 26.55 +/- 3.94 0.031% * 3.0010% (0.06 0.02 0.02) = 0.012% HA CYS 123 - HB3 SER 49 28.57 +/- 2.39 0.013% * 5.9308% (0.11 0.02 0.02) = 0.011% HA CYS 123 - HB2 SER 49 28.32 +/- 2.38 0.014% * 3.7328% (0.07 0.02 0.02) = 0.007% HA LYS+ 32 - HA VAL 125 34.15 +/- 3.94 0.005% * 2.0798% (0.04 0.02 0.02) = 0.001% Distance limit 5.11 A violated in 20 structures by 1.52 A, eliminated. Peak unassigned. Peak 108 (4.51, 1.10, 22.26 ppm): 6 chemical-shift based assignments, quality = 0.708, support = 3.97, residual support = 22.6: O HB THR 79 - QG2 THR 79 2.17 +/- 0.01 99.931% * 98.6622% (0.71 3.97 22.58) = 100.000% kept HA SER 77 - QG2 THR 79 7.44 +/- 0.40 0.066% * 0.3016% (0.43 0.02 0.02) = 0.000% HB THR 46 - QG2 THR 79 15.19 +/- 1.13 0.001% * 0.5141% (0.73 0.02 0.02) = 0.000% HA CYS 123 - QG2 THR 79 14.80 +/- 1.98 0.001% * 0.3016% (0.43 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 THR 79 17.33 +/- 0.84 0.000% * 0.0776% (0.11 0.02 0.02) = 0.000% HA ALA 103 - QG2 THR 79 22.49 +/- 1.43 0.000% * 0.1429% (0.20 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 109 (4.28, 4.28, 63.45 ppm): 1 diagonal assignment: HA VAL 122 - HA VAL 122 (0.88) kept Peak 110 (4.26, 0.73, 22.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (4.18, 0.93, 22.12 ppm): 18 chemical-shift based assignments, quality = 0.272, support = 3.63, residual support = 30.0: O T HA VAL 73 - QG2 VAL 73 2.64 +/- 0.52 98.624% * 95.1716% (0.27 3.63 30.03) = 99.993% kept T HB3 SER 49 - QG2 VAL 62 6.56 +/- 0.78 0.933% * 0.5117% (0.27 0.02 0.02) = 0.005% T HB3 SER 49 - QG1 VAL 47 7.41 +/- 0.41 0.371% * 0.4408% (0.23 0.02 0.02) = 0.002% T HA VAL 73 - QG1 VAL 47 11.56 +/- 0.75 0.023% * 0.4921% (0.26 0.02 0.02) = 0.000% T HA VAL 73 - QG2 VAL 62 15.12 +/- 0.75 0.005% * 0.5712% (0.30 0.02 0.02) = 0.000% T HA VAL 105 - QG1 VAL 47 14.53 +/- 1.10 0.007% * 0.2595% (0.13 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 73 15.14 +/- 1.59 0.004% * 0.2763% (0.14 0.02 0.02) = 0.000% HA ASP- 82 - QG2 VAL 73 13.78 +/- 0.78 0.010% * 0.1169% (0.06 0.02 0.02) = 0.000% T HA VAL 105 - QG2 VAL 73 15.21 +/- 1.52 0.004% * 0.2763% (0.14 0.02 0.02) = 0.000% HB THR 106 - QG1 VAL 47 17.20 +/- 1.08 0.002% * 0.2595% (0.13 0.02 0.02) = 0.000% HA ASP- 82 - QG2 VAL 62 15.61 +/- 0.92 0.004% * 0.1275% (0.07 0.02 0.02) = 0.000% T HA VAL 105 - QG2 VAL 62 18.14 +/- 1.76 0.002% * 0.3012% (0.16 0.02 0.02) = 0.000% T HB3 SER 49 - QG2 VAL 73 19.35 +/- 1.56 0.001% * 0.4694% (0.24 0.02 0.02) = 0.000% T HA VAL 87 - QG2 VAL 73 16.35 +/- 0.92 0.003% * 0.1039% (0.05 0.02 0.02) = 0.000% HA ASP- 82 - QG1 VAL 47 16.60 +/- 0.55 0.003% * 0.1098% (0.06 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 62 20.26 +/- 2.03 0.001% * 0.3012% (0.16 0.02 0.02) = 0.000% T HA VAL 87 - QG1 VAL 47 17.23 +/- 1.38 0.002% * 0.0976% (0.05 0.02 0.02) = 0.000% T HA VAL 87 - QG2 VAL 62 20.46 +/- 1.13 0.001% * 0.1133% (0.06 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 116 (3.84, 0.95, 22.05 ppm): 20 chemical-shift based assignments, quality = 0.0324, support = 2.25, residual support = 16.6: HA GLU- 45 - QG2 VAL 62 3.07 +/- 0.37 99.192% * 69.7988% (0.03 2.25 16.57) = 99.983% kept HA2 GLY 114 - QG2 VAL 73 9.02 +/- 1.58 0.319% * 1.3346% (0.07 0.02 0.02) = 0.006% HD3 PRO 116 - QG2 VAL 73 12.35 +/- 2.32 0.112% * 1.4619% (0.08 0.02 0.02) = 0.002% HB3 SER 77 - QG2 VAL 73 10.93 +/- 1.24 0.120% * 1.3346% (0.07 0.02 0.02) = 0.002% HB3 SER 77 - QG2 VAL 62 10.03 +/- 1.52 0.118% * 1.3296% (0.07 0.02 0.02) = 0.002% HA LYS+ 117 - QG2 VAL 73 13.79 +/- 1.79 0.024% * 3.5560% (0.19 0.02 0.02) = 0.001% HD3 PRO 86 - QG2 VAL 73 12.63 +/- 1.87 0.040% * 1.2130% (0.06 0.02 0.02) = 0.001% HA LYS+ 117 - QG2 VAL 62 16.89 +/- 3.98 0.011% * 3.5427% (0.18 0.02 0.02) = 0.001% HB2 SER 85 - QG2 VAL 73 14.23 +/- 0.82 0.013% * 1.4619% (0.08 0.02 0.02) = 0.000% HA2 GLY 114 - QG2 VAL 62 15.85 +/- 2.86 0.014% * 1.3296% (0.07 0.02 0.02) = 0.000% HD3 PRO 116 - QG2 VAL 62 16.57 +/- 3.56 0.012% * 1.4565% (0.08 0.02 0.02) = 0.000% HD3 PRO 86 - QG2 VAL 62 16.56 +/- 1.33 0.005% * 1.2084% (0.06 0.02 0.02) = 0.000% T HB2 SER 85 - QG2 VAL 62 17.47 +/- 1.53 0.004% * 1.4565% (0.08 0.02 0.02) = 0.000% HB3 SER 88 - QG2 VAL 73 18.62 +/- 0.99 0.002% * 1.5943% (0.08 0.02 0.02) = 0.000% T HB3 SER 27 - QG2 VAL 62 17.21 +/- 1.32 0.004% * 0.7011% (0.04 0.02 0.02) = 0.000% HA GLU- 45 - QG2 VAL 73 17.13 +/- 1.19 0.004% * 0.6228% (0.03 0.02 0.02) = 0.000% HB3 SER 88 - QG2 VAL 62 20.26 +/- 1.82 0.001% * 1.5883% (0.08 0.02 0.02) = 0.000% HA2 GLY 92 - QG2 VAL 62 22.19 +/- 0.87 0.001% * 2.1488% (0.11 0.02 0.02) = 0.000% HB3 SER 27 - QG2 VAL 73 20.30 +/- 1.51 0.002% * 0.7037% (0.04 0.02 0.02) = 0.000% HA2 GLY 92 - QG2 VAL 73 24.48 +/- 0.88 0.001% * 2.1568% (0.11 0.02 0.02) = 0.000% Distance limit 4.49 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 = 4.03, residual support = 35.5: T HB3 SER 69 - QD1 LEU 74 2.91 +/- 0.41 99.916% * 99.0075% (0.70 4.03 35.54) = 100.000% kept HA LYS+ 81 - QD1 LEU 74 10.51 +/- 0.82 0.070% * 0.3129% (0.45 0.02 0.02) = 0.000% HA LEU 43 - QD1 LEU 74 14.61 +/- 1.00 0.009% * 0.2882% (0.41 0.02 0.02) = 0.000% HB2 TRP 51 - QD1 LEU 74 17.57 +/- 0.71 0.003% * 0.2643% (0.38 0.02 0.02) = 0.000% HD3 PRO 104 - QD1 LEU 74 19.41 +/- 1.97 0.003% * 0.1272% (0.18 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 126 (3.59, 3.58, 63.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (3.45, 0.95, 22.08 ppm): 12 chemical-shift based assignments, quality = 0.213, support = 3.44, residual support = 39.7: O T HA VAL 62 - QG2 VAL 62 2.38 +/- 0.05 96.675% * 95.3470% (0.21 3.44 39.73) = 99.987% kept HA ILE 48 - QG2 VAL 62 4.66 +/- 0.68 2.757% * 0.3791% (0.15 0.02 16.15) = 0.011% HA1 GLY 71 - QG2 VAL 73 6.19 +/- 0.80 0.430% * 0.2530% (0.10 0.02 0.02) = 0.001% T HA VAL 40 - QG2 VAL 62 7.53 +/- 0.75 0.120% * 0.5256% (0.20 0.02 0.02) = 0.001% HA VAL 80 - QG2 VAL 62 11.90 +/- 0.84 0.007% * 0.5084% (0.20 0.02 0.02) = 0.000% HA VAL 80 - QG2 VAL 73 13.67 +/- 0.66 0.003% * 0.5338% (0.21 0.02 0.02) = 0.000% T HA VAL 62 - QG2 VAL 73 14.20 +/- 0.77 0.002% * 0.5821% (0.22 0.02 0.02) = 0.000% T HA VAL 40 - QG2 VAL 73 14.75 +/- 0.78 0.002% * 0.5519% (0.21 0.02 0.02) = 0.000% HA ILE 48 - QG2 VAL 73 15.16 +/- 1.62 0.002% * 0.3981% (0.15 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 62 16.14 +/- 0.74 0.001% * 0.3318% (0.13 0.02 0.02) = 0.000% HA1 GLY 71 - QG2 VAL 62 18.19 +/- 0.67 0.000% * 0.2409% (0.09 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 73 21.50 +/- 1.16 0.000% * 0.3484% (0.13 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 133 (3.45, 0.73, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 138 (3.08, 0.89, 22.12 ppm): 4 chemical-shift based assignments, quality = 0.77, support = 4.21, residual support = 99.2: O T HA VAL 47 - QG1 VAL 47 2.33 +/- 0.08 96.840% * 99.5719% (0.77 4.22 99.24) = 99.995% kept HA1 GLY 58 - QG1 VAL 47 5.30 +/- 0.97 1.489% * 0.1880% (0.31 0.02 0.02) = 0.003% HB3 TRP 51 - QG1 VAL 47 4.64 +/- 0.15 1.638% * 0.0991% (0.16 0.02 7.36) = 0.002% HB3 ASP- 25 - QG1 VAL 47 9.02 +/- 0.75 0.033% * 0.1410% (0.23 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.84, 0.93, 22.15 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 0.017, residual support = 0.017: HA1 GLY 58 - QG1 VAL 47 5.30 +/- 0.97 81.409% * 12.3343% (0.29 0.02 0.02) = 84.837% kept HB3 ASN 76 - QG2 VAL 73 8.92 +/- 1.14 6.422% * 11.6711% (0.28 0.02 0.02) = 6.333% HA1 GLY 58 - QG2 VAL 62 9.04 +/- 0.85 4.386% * 10.4902% (0.25 0.02 0.02) = 3.887% HB3 ASN 119 - QG2 VAL 73 9.58 +/- 1.75 5.477% * 6.1404% (0.15 0.02 0.02) = 2.842% HB3 ASN 76 - QG2 VAL 62 12.76 +/- 1.38 0.714% * 13.2086% (0.31 0.02 0.02) = 0.797% HB3 ASN 76 - QG1 VAL 47 13.42 +/- 1.11 0.536% * 15.5307% (0.37 0.02 0.02) = 0.704% HB3 ASN 119 - QG2 VAL 62 16.58 +/- 2.73 0.356% * 6.9493% (0.17 0.02 0.02) = 0.209% HB3 ASN 119 - QG1 VAL 47 17.27 +/- 2.38 0.276% * 8.1710% (0.19 0.02 0.02) = 0.191% HA1 GLY 58 - QG2 VAL 73 16.35 +/- 1.32 0.206% * 9.2691% (0.22 0.02 0.02) = 0.161% HB3 ASN 89 - QG1 VAL 47 18.39 +/- 2.20 0.109% * 2.3963% (0.06 0.02 0.02) = 0.022% HB3 ASN 89 - QG2 VAL 62 20.05 +/- 2.00 0.057% * 2.0380% (0.05 0.02 0.02) = 0.010% HB3 ASN 89 - QG2 VAL 73 20.27 +/- 1.74 0.052% * 1.8008% (0.04 0.02 0.02) = 0.008% Distance limit 5.26 A violated in 9 structures by 0.43 A, eliminated. Peak unassigned. Peak 140 (2.48, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 142 (2.46, 0.96, 22.04 ppm): 14 chemical-shift based assignments, quality = 0.0867, support = 1.62, residual support = 11.9: HG3 GLU- 45 - QG2 VAL 62 3.26 +/- 0.61 45.245% * 72.7569% (0.12 2.25 16.57) = 71.991% kept HG2 PRO 112 - QG2 VAL 73 3.19 +/- 0.89 54.295% * 23.5875% (0.07 1.33 2.55) = 28.007% HA1 GLY 58 - QG2 VAL 62 9.04 +/- 0.85 0.088% * 0.5438% (0.10 0.02 0.02) = 0.001% HB VAL 40 - QG2 VAL 62 7.73 +/- 1.02 0.323% * 0.1440% (0.03 0.02 0.02) = 0.001% HA1 GLY 58 - QG2 VAL 73 16.35 +/- 1.32 0.004% * 0.6154% (0.11 0.02 0.02) = 0.000% HB VAL 40 - QG2 VAL 73 13.12 +/- 0.73 0.010% * 0.1630% (0.03 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 62 14.66 +/- 0.71 0.005% * 0.3126% (0.06 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 VAL 62 15.10 +/- 0.91 0.004% * 0.3374% (0.06 0.02 0.02) = 0.000% HG3 MET 118 - QG2 VAL 73 13.04 +/- 1.56 0.010% * 0.1129% (0.02 0.02 0.02) = 0.000% HG3 GLU- 45 - QG2 VAL 73 18.37 +/- 1.05 0.001% * 0.7320% (0.14 0.02 0.02) = 0.000% HG3 PRO 35 - QG2 VAL 62 13.71 +/- 0.96 0.008% * 0.0998% (0.02 0.02 0.02) = 0.000% HG3 MET 118 - QG2 VAL 62 18.06 +/- 3.43 0.006% * 0.0998% (0.02 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 VAL 73 23.68 +/- 1.02 0.000% * 0.3819% (0.07 0.02 0.02) = 0.000% HG3 PRO 35 - QG2 VAL 73 23.52 +/- 1.00 0.000% * 0.1129% (0.02 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.23, 4.28, 63.44 ppm): 36 chemical-shift based assignments, quality = 0.921, support = 2.73, residual support = 17.4: HG2 PRO 112 - HA VAL 122 4.34 +/- 1.04 59.399% * 91.3949% (0.92 2.73 17.43) = 99.966% kept HB2 GLU- 50 - HB3 SER 49 4.74 +/- 0.22 28.052% * 0.0492% (0.07 0.02 8.00) = 0.025% HA1 GLY 58 - HB3 SER 49 6.25 +/- 1.13 7.550% * 0.0232% (0.03 0.02 0.02) = 0.003% HG2 GLU- 56 - HB3 SER 49 8.05 +/- 1.59 2.438% * 0.0381% (0.05 0.02 0.02) = 0.002% HG3 GLU- 56 - HB3 SER 49 8.53 +/- 1.69 1.587% * 0.0450% (0.06 0.02 0.02) = 0.001% HG3 GLU- 109 - HA VAL 122 13.89 +/- 1.74 0.049% * 0.6685% (0.92 0.02 0.02) = 0.001% HG3 GLN 102 - HA VAL 122 14.42 +/- 1.78 0.041% * 0.6466% (0.89 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 SER 49 9.76 +/- 0.77 0.398% * 0.0589% (0.08 0.02 0.02) = 0.000% HG3 MET 126 - HA VAL 122 13.53 +/- 1.08 0.051% * 0.4064% (0.56 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 122 16.14 +/- 1.97 0.021% * 0.5580% (0.77 0.02 0.02) = 0.000% HG3 MET 97 - HA VAL 122 16.00 +/- 1.54 0.024% * 0.4865% (0.67 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 SER 49 11.57 +/- 0.78 0.131% * 0.0490% (0.07 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 122 16.77 +/- 1.71 0.015% * 0.3412% (0.47 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 SER 49 10.91 +/- 0.59 0.176% * 0.0300% (0.04 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 SER 49 15.25 +/- 1.14 0.025% * 0.0568% (0.08 0.02 0.02) = 0.000% HG3 GLU- 107 - HA VAL 122 18.75 +/- 2.44 0.009% * 0.1034% (0.14 0.02 0.02) = 0.000% HB2 GLU- 50 - HA VAL 122 25.62 +/- 1.37 0.001% * 0.5596% (0.77 0.02 0.02) = 0.000% HG3 MET 97 - HB3 SER 49 16.95 +/- 1.03 0.013% * 0.0427% (0.06 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 122 22.86 +/- 1.34 0.002% * 0.2641% (0.36 0.02 0.02) = 0.000% HG3 GLU- 18 - HA VAL 122 28.54 +/- 1.43 0.001% * 0.6008% (0.83 0.02 0.02) = 0.000% HB3 PRO 35 - HA VAL 122 28.53 +/- 1.77 0.001% * 0.5645% (0.78 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 122 29.87 +/- 1.13 0.000% * 0.6700% (0.92 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 SER 49 20.95 +/- 0.49 0.003% * 0.0528% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 SER 49 21.99 +/- 1.53 0.003% * 0.0588% (0.08 0.02 0.02) = 0.000% HG3 GLU- 56 - HA VAL 122 31.14 +/- 1.55 0.000% * 0.5120% (0.70 0.02 0.02) = 0.000% HG2 GLU- 56 - HA VAL 122 31.03 +/- 1.64 0.000% * 0.4334% (0.60 0.02 0.02) = 0.000% HB3 ASN 15 - HA VAL 122 31.34 +/- 1.67 0.000% * 0.3525% (0.49 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 SER 49 22.34 +/- 0.87 0.002% * 0.0496% (0.07 0.02 0.02) = 0.000% HG3 GLU- 10 - HA VAL 122 34.22 +/- 3.77 0.000% * 0.4602% (0.63 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 SER 49 24.62 +/- 3.00 0.002% * 0.0587% (0.08 0.02 0.02) = 0.000% HG3 GLN 16 - HA VAL 122 31.44 +/- 2.06 0.000% * 0.2285% (0.31 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 SER 49 25.22 +/- 0.66 0.001% * 0.0310% (0.04 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 SER 49 27.37 +/- 1.63 0.001% * 0.0201% (0.03 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 SER 49 24.25 +/- 1.72 0.002% * 0.0091% (0.01 0.02 0.02) = 0.000% HG3 MET 126 - HB3 SER 49 34.66 +/- 4.83 0.000% * 0.0357% (0.05 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 SER 49 32.18 +/- 2.19 0.000% * 0.0404% (0.06 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 3 structures by 0.28 A, kept. Peak 144 (2.04, 0.95, 22.08 ppm): 30 chemical-shift based assignments, quality = 0.0264, support = 1.91, residual support = 26.5: O T HB VAL 62 - QG2 VAL 62 2.13 +/- 0.01 75.884% * 28.7746% (0.04 2.86 39.73) = 66.809% kept T HG2 PRO 112 - QG2 VAL 73 3.19 +/- 0.89 20.161% * 53.6157% (0.16 1.33 2.55) = 33.074% HB3 LYS+ 110 - QG2 VAL 73 5.99 +/- 1.45 1.682% * 1.1735% (0.23 0.02 0.02) = 0.060% HB2 GLU- 45 - QG2 VAL 62 4.83 +/- 0.42 0.708% * 0.9601% (0.19 0.02 16.57) = 0.021% HB3 GLU- 45 - QG2 VAL 62 4.89 +/- 0.49 0.726% * 0.8347% (0.16 0.02 16.57) = 0.019% T HB3 GLU- 75 - QG2 VAL 73 4.70 +/- 0.44 0.694% * 0.7696% (0.15 0.02 0.02) = 0.016% HG3 GLU- 64 - QG2 VAL 62 6.44 +/- 0.41 0.107% * 0.3181% (0.06 0.02 6.06) = 0.001% T HG3 PRO 86 - QG2 VAL 73 13.61 +/- 2.53 0.002% * 1.2052% (0.24 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 62 9.04 +/- 0.85 0.015% * 0.1587% (0.03 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 73 13.50 +/- 2.67 0.006% * 0.3381% (0.07 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 62 12.60 +/- 1.27 0.002% * 0.7896% (0.16 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 62 12.36 +/- 0.72 0.002% * 0.7275% (0.14 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 73 12.62 +/- 1.10 0.002% * 0.3753% (0.07 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 62 14.66 +/- 0.71 0.001% * 0.7601% (0.15 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 73 13.03 +/- 0.72 0.002% * 0.3365% (0.07 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 62 14.28 +/- 0.86 0.001% * 0.5595% (0.11 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 62 16.24 +/- 4.14 0.001% * 0.3196% (0.06 0.02 0.02) = 0.000% T HG3 PRO 86 - QG2 VAL 62 17.53 +/- 1.51 0.000% * 1.1393% (0.22 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 62 18.30 +/- 1.68 0.000% * 1.1093% (0.22 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 73 18.37 +/- 1.06 0.000% * 1.0157% (0.20 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 73 18.30 +/- 1.58 0.000% * 0.8353% (0.16 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 73 19.07 +/- 1.13 0.000% * 0.8830% (0.17 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 73 18.79 +/- 1.13 0.000% * 0.5919% (0.12 0.02 0.02) = 0.000% T HB3 PRO 35 - QG2 VAL 62 15.10 +/- 0.91 0.001% * 0.1626% (0.03 0.02 0.02) = 0.000% T HB VAL 62 - QG2 VAL 73 15.83 +/- 0.73 0.000% * 0.2130% (0.04 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 73 16.35 +/- 1.32 0.000% * 0.1679% (0.03 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 62 19.34 +/- 1.75 0.000% * 0.3548% (0.07 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 62 24.37 +/- 1.94 0.000% * 0.6508% (0.13 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 73 27.86 +/- 1.52 0.000% * 0.6884% (0.14 0.02 0.02) = 0.000% T HB3 PRO 35 - QG2 VAL 73 23.68 +/- 1.02 0.000% * 0.1720% (0.03 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.66, 4.28, 63.54 ppm): 18 chemical-shift based assignments, quality = 0.627, support = 0.0127, residual support = 0.0127: HB3 LYS+ 66 - HA VAL 122 9.12 +/- 1.10 51.653% * 14.0039% (0.98 0.02 0.02) = 63.690% kept T HG3 ARG+ 84 - HA VAL 122 11.17 +/- 1.81 21.294% * 11.2384% (0.79 0.02 0.02) = 21.071% HB ILE 100 - HA VAL 122 13.41 +/- 0.95 5.060% * 13.9108% (0.98 0.02 0.02) = 6.197% T HB3 MET 126 - HA VAL 122 13.35 +/- 0.66 5.157% * 12.5870% (0.88 0.02 0.02) = 5.715% HB3 MET 97 - HA VAL 122 17.58 +/- 1.09 1.007% * 13.2766% (0.93 0.02 0.02) = 1.177% HB3 LYS+ 81 - HA VAL 122 17.84 +/- 1.77 1.092% * 10.7260% (0.75 0.02 0.02) = 1.031% HB3 ARG+ 22 - HA VAL 122 19.83 +/- 1.42 0.491% * 9.6408% (0.68 0.02 0.02) = 0.417% HD3 LYS+ 55 - HB3 SER 49 12.90 +/- 1.40 7.812% * 0.3034% (0.02 0.02 0.02) = 0.209% HB ILE 100 - HB3 SER 49 16.13 +/- 0.88 1.778% * 0.8013% (0.06 0.02 0.02) = 0.125% HG13 ILE 19 - HA VAL 122 21.30 +/- 1.65 0.324% * 3.9023% (0.27 0.02 0.02) = 0.111% HB3 LYS+ 66 - HB3 SER 49 16.84 +/- 1.20 1.457% * 0.8067% (0.06 0.02 0.02) = 0.103% HB3 MET 97 - HB3 SER 49 17.46 +/- 0.62 1.038% * 0.7648% (0.05 0.02 0.02) = 0.070% HB3 ARG+ 22 - HB3 SER 49 18.38 +/- 0.51 0.773% * 0.5554% (0.04 0.02 0.02) = 0.038% HG13 ILE 19 - HB3 SER 49 18.59 +/- 0.52 0.720% * 0.2248% (0.02 0.02 0.02) = 0.014% HD3 LYS+ 55 - HA VAL 122 31.93 +/- 1.66 0.029% * 5.2675% (0.37 0.02 0.02) = 0.013% HG3 ARG+ 84 - HB3 SER 49 24.49 +/- 1.48 0.149% * 0.6474% (0.05 0.02 0.02) = 0.008% HB3 LYS+ 81 - HB3 SER 49 24.65 +/- 0.74 0.131% * 0.6179% (0.04 0.02 0.02) = 0.007% T HB3 MET 126 - HB3 SER 49 35.04 +/- 4.53 0.037% * 0.7251% (0.05 0.02 0.02) = 0.002% Distance limit 5.35 A violated in 20 structures by 3.77 A, eliminated. Peak unassigned. Peak 147 (1.19, -0.03, 22.24 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 4.97, residual support = 123.7: O HB2 LEU 74 - QD1 LEU 74 2.73 +/- 0.33 99.402% * 99.3263% (0.75 4.97 123.71) = 99.999% kept HB2 LEU 67 - QD1 LEU 74 6.59 +/- 0.29 0.578% * 0.1192% (0.22 0.02 34.78) = 0.001% HB2 LEU 43 - QD1 LEU 74 12.72 +/- 1.03 0.013% * 0.1965% (0.37 0.02 0.02) = 0.000% QG2 THR 106 - QD1 LEU 74 17.15 +/- 1.44 0.003% * 0.2515% (0.47 0.02 0.02) = 0.000% HG3 PRO 59 - QD1 LEU 74 15.35 +/- 1.68 0.004% * 0.1064% (0.20 0.02 0.02) = 0.000% Distance limit 4.63 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 = 0.892, support = 4.74, residual support = 34.8: QD1 LEU 67 - QD1 LEU 74 3.34 +/- 0.41 92.117% * 97.4564% (0.89 4.74 34.78) = 99.984% kept QG2 VAL 125 - QD1 LEU 74 7.77 +/- 2.74 3.488% * 0.1880% (0.41 0.02 0.02) = 0.007% QG2 VAL 40 - QD1 LEU 74 7.71 +/- 0.81 0.649% * 0.4185% (0.91 0.02 0.02) = 0.003% HG12 ILE 68 - QD1 LEU 74 6.67 +/- 0.80 2.747% * 0.0934% (0.20 0.02 7.52) = 0.003% QG1 VAL 80 - QD1 LEU 74 8.91 +/- 0.83 0.278% * 0.3359% (0.73 0.02 0.02) = 0.001% QG2 VAL 87 - QD1 LEU 74 9.41 +/- 0.68 0.215% * 0.4185% (0.91 0.02 0.02) = 0.001% QG2 VAL 80 - QD1 LEU 74 8.84 +/- 1.13 0.342% * 0.1574% (0.34 0.02 0.02) = 0.001% QG1 VAL 47 - QD1 LEU 74 11.15 +/- 0.55 0.078% * 0.4185% (0.91 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 74 11.92 +/- 1.28 0.070% * 0.1166% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD1 LEU 74 15.61 +/- 2.22 0.016% * 0.3968% (0.86 0.02 0.02) = 0.000% Distance limit 4.44 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 = 4.58, residual support = 99.2: O T QG2 VAL 47 - QG1 VAL 47 2.05 +/- 0.05 100.000% *100.0000% (0.98 4.58 99.24) = 100.000% kept Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 155 (-0.03, 0.72, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 157 (8.96, 0.70, 21.70 ppm): 12 chemical-shift based assignments, quality = 0.317, support = 1.24, residual support = 2.99: HN MET 97 - QG2 THR 96 3.28 +/- 0.36 42.040% * 50.3568% (0.55 2.16 5.18) = 57.606% kept HN THR 96 - QG2 THR 96 3.39 +/- 0.44 33.996% * 45.5778% (0.31 3.42 26.10) = 42.163% HN ARG+ 22 - QG2 THR 96 4.21 +/- 0.64 11.612% * 0.3047% (0.36 0.02 0.02) = 0.096% HN ILE 19 - QG2 VAL 94 4.91 +/- 0.52 3.933% * 0.4574% (0.54 0.02 0.02) = 0.049% HN THR 96 - QG2 VAL 94 4.91 +/- 0.87 4.397% * 0.3566% (0.42 0.02 0.02) = 0.043% HN MET 97 - QG2 VAL 94 6.11 +/- 0.96 1.143% * 0.6243% (0.74 0.02 0.02) = 0.019% HN PHE 21 - QG2 VAL 94 5.88 +/- 0.42 1.084% * 0.2824% (0.33 0.02 0.02) = 0.008% HN PHE 21 - QG2 THR 96 6.12 +/- 0.75 1.094% * 0.2112% (0.25 0.02 0.02) = 0.006% HN LEU 17 - QG2 VAL 94 7.73 +/- 0.80 0.261% * 0.6174% (0.73 0.02 0.17) = 0.004% HN ARG+ 22 - QG2 VAL 94 7.37 +/- 0.82 0.308% * 0.4075% (0.48 0.02 0.02) = 0.003% HN ILE 19 - QG2 THR 96 8.48 +/- 0.67 0.118% * 0.3421% (0.40 0.02 0.02) = 0.001% HN LEU 17 - QG2 THR 96 12.25 +/- 0.67 0.012% * 0.4617% (0.54 0.02 0.02) = 0.000% Distance limit 4.81 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 = 0.176, support = 4.29, residual support = 30.2: HN THR 95 - QG2 THR 95 3.29 +/- 0.28 74.312% * 95.4963% (0.18 4.30 30.20) = 99.869% kept HN VAL 62 - QG2 THR 61 3.98 +/- 0.07 25.079% * 0.3641% (0.14 0.02 25.34) = 0.128% HN PHE 34 - QG2 THR 95 8.16 +/- 0.44 0.321% * 0.2568% (0.10 0.02 0.02) = 0.001% HN SER 69 - QG2 THR 95 9.08 +/- 0.64 0.201% * 0.3935% (0.16 0.02 0.02) = 0.001% HN SER 69 - QG2 THR 79 13.08 +/- 0.66 0.021% * 0.3040% (0.12 0.02 0.02) = 0.000% HN THR 95 - QG2 THR 79 14.24 +/- 1.07 0.013% * 0.3436% (0.14 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 79 13.18 +/- 0.93 0.022% * 0.1984% (0.08 0.02 0.02) = 0.000% HN SER 69 - QG2 THR 61 16.98 +/- 0.57 0.004% * 0.8414% (0.33 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 79 13.95 +/- 1.10 0.016% * 0.1316% (0.05 0.02 0.02) = 0.000% HN THR 95 - QG2 THR 61 19.37 +/- 0.87 0.002% * 0.9508% (0.38 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 95 15.74 +/- 0.81 0.007% * 0.1703% (0.07 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 61 19.50 +/- 0.78 0.002% * 0.5492% (0.22 0.02 0.02) = 0.000% Distance limit 4.93 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 = 4.4, residual support = 25.7: HN THR 95 - QG2 VAL 94 3.82 +/- 0.19 91.090% * 98.8634% (0.82 4.40 25.71) = 99.985% kept HN THR 95 - QG2 THR 96 6.12 +/- 0.58 6.831% * 0.1600% (0.29 0.02 14.01) = 0.012% HN PHE 34 - QG2 VAL 94 8.08 +/- 0.79 1.564% * 0.0943% (0.17 0.02 0.02) = 0.002% HN SER 69 - QG2 THR 96 10.03 +/- 1.15 0.365% * 0.1849% (0.34 0.02 0.02) = 0.001% HN SER 69 - QG2 VAL 94 14.34 +/- 1.15 0.035% * 0.5194% (0.95 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 96 12.17 +/- 0.65 0.096% * 0.0336% (0.06 0.02 0.02) = 0.000% HN ASN 57 - QG2 VAL 94 17.90 +/- 0.89 0.009% * 0.1065% (0.20 0.02 0.02) = 0.000% HN ASN 57 - QG2 THR 96 17.59 +/- 0.81 0.011% * 0.0379% (0.07 0.02 0.02) = 0.000% Distance limit 4.71 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 = 0.775, support = 0.966, residual support = 8.39: HN LYS+ 20 - QG2 VAL 94 3.88 +/- 0.50 77.167% * 96.7747% (0.78 0.97 8.41) = 99.811% kept HN LYS+ 20 - QG2 THR 96 5.06 +/- 0.63 22.529% * 0.6204% (0.24 0.02 0.75) = 0.187% HN SER 85 - QG2 VAL 94 13.11 +/- 1.02 0.054% * 0.9377% (0.36 0.02 0.02) = 0.001% HN SER 85 - QG2 THR 96 11.32 +/- 1.04 0.146% * 0.2908% (0.11 0.02 0.02) = 0.001% HN THR 39 - QG2 VAL 94 14.51 +/- 0.63 0.033% * 0.5562% (0.22 0.02 0.02) = 0.000% HN VAL 80 - QG2 VAL 94 14.68 +/- 0.89 0.029% * 0.4944% (0.19 0.02 0.02) = 0.000% HN VAL 80 - QG2 THR 96 14.86 +/- 0.74 0.027% * 0.1533% (0.06 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 96 16.22 +/- 0.46 0.015% * 0.1725% (0.07 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 161 (8.27, 1.17, 21.82 ppm): 6 chemical-shift based assignments, quality = 0.479, support = 2.8, residual support = 20.4: HN THR 106 - QG2 THR 106 3.01 +/- 0.79 99.892% * 95.5400% (0.48 2.80 20.37) = 99.999% kept HN ASP- 115 - QG2 THR 106 14.67 +/- 3.71 0.107% * 0.7930% (0.56 0.02 0.02) = 0.001% HN ASP- 28 - QG2 THR 106 23.66 +/- 2.06 0.001% * 0.8496% (0.60 0.02 0.02) = 0.000% HN ASN 89 - QG2 THR 106 31.14 +/- 1.81 0.000% * 1.3251% (0.93 0.02 0.02) = 0.000% HN GLN 16 - QG2 THR 106 34.93 +/- 1.39 0.000% * 1.2151% (0.85 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 106 33.15 +/- 1.45 0.000% * 0.2772% (0.19 0.02 0.02) = 0.000% Distance limit 5.32 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 = 6.51, residual support = 166.9: HN LEU 43 - QD1 LEU 43 4.09 +/- 0.55 99.905% * 99.6586% (0.95 6.51 166.92) = 100.000% kept HN SER 27 - QD1 LEU 43 14.34 +/- 1.00 0.070% * 0.0696% (0.22 0.02 0.02) = 0.000% HN MET 126 - QD1 LEU 43 22.73 +/- 3.52 0.007% * 0.2022% (0.63 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 43 17.99 +/- 1.29 0.018% * 0.0696% (0.22 0.02 0.02) = 0.000% Distance limit 5.39 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 = 4.65, residual support = 26.8: HN THR 46 - QG2 THR 46 3.21 +/- 0.79 99.375% * 98.2608% (0.65 4.65 26.85) = 99.997% kept HN LYS+ 55 - QG2 THR 46 8.83 +/- 0.81 0.530% * 0.5235% (0.80 0.02 0.02) = 0.003% HN ALA 93 - QG2 THR 46 14.98 +/- 0.40 0.016% * 0.6523% (1.00 0.02 0.02) = 0.000% HN LYS+ 63 - QG2 THR 46 11.55 +/- 0.70 0.066% * 0.1145% (0.17 0.02 0.02) = 0.000% HN VAL 87 - QG2 THR 46 15.82 +/- 1.19 0.013% * 0.4490% (0.69 0.02 0.02) = 0.000% Distance limit 5.37 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 = 4.05, residual support = 26.6: HN THR 61 - QG2 THR 61 2.18 +/- 0.22 99.998% * 99.7285% (0.32 4.05 26.56) = 100.000% kept HN THR 61 - QG2 THR 79 15.73 +/- 1.22 0.001% * 0.1735% (0.11 0.02 0.02) = 0.000% HN THR 61 - QG2 THR 95 16.58 +/- 0.91 0.001% * 0.0981% (0.06 0.02 0.02) = 0.000% Distance limit 4.91 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 = 0.372, support = 5.26, residual support = 27.4: HN VAL 47 - QG2 THR 46 3.28 +/- 0.07 86.749% * 96.3638% (0.37 5.27 27.43) = 99.866% kept HZ PHE 34 - QG2 THR 46 5.53 +/- 0.98 7.006% * 0.8744% (0.89 0.02 0.02) = 0.073% QE PHE 34 - QG2 THR 46 5.71 +/- 0.76 4.317% * 0.8744% (0.89 0.02 0.02) = 0.045% HZ2 TRP 51 - QG2 THR 46 7.18 +/- 0.91 1.062% * 0.8744% (0.89 0.02 0.02) = 0.011% QD PHE 34 - QG2 THR 46 7.35 +/- 0.77 0.836% * 0.4371% (0.44 0.02 0.02) = 0.004% HE22 GLN 102 - QG2 THR 46 13.50 +/- 1.52 0.024% * 0.2431% (0.25 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 THR 46 16.34 +/- 0.90 0.006% * 0.3326% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.949, support = 1.48, residual support = 5.17: QE PHE 34 - QD1 LEU 43 3.69 +/- 0.75 44.752% * 95.1501% (0.96 1.49 5.23) = 98.843% kept QD PHE 34 - QD1 LEU 43 3.79 +/- 0.50 38.090% * 0.7878% (0.59 0.02 5.23) = 0.697% HZ PHE 34 - QD1 LEU 43 4.72 +/- 1.00 13.715% * 1.2731% (0.96 0.02 5.23) = 0.405% HN VAL 47 - QD1 LEU 43 6.16 +/- 0.85 3.145% * 0.6833% (0.52 0.02 0.02) = 0.050% HZ2 TRP 51 - QD1 LEU 43 10.66 +/- 0.93 0.101% * 1.2731% (0.96 0.02 0.02) = 0.003% HN ARG+ 84 - QD1 LEU 43 10.59 +/- 1.17 0.175% * 0.6322% (0.48 0.02 0.02) = 0.003% HE22 GLN 102 - QD1 LEU 43 14.46 +/- 1.56 0.024% * 0.2004% (0.15 0.02 0.02) = 0.000% Distance limit 4.68 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 = 2.96, residual support = 7.72: T QE PHE 21 - QG2 THR 46 3.01 +/- 0.67 99.958% * 99.3056% (0.86 2.96 7.72) = 100.000% kept QD TYR 83 - QG2 THR 46 12.39 +/- 0.55 0.042% * 0.6944% (0.89 0.02 0.02) = 0.000% Distance limit 5.03 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 = 3.82, residual support = 21.2: QE PHE 21 - QD1 LEU 43 2.68 +/- 0.76 98.349% * 99.6832% (0.97 3.82 21.18) = 99.995% kept QD TYR 83 - QD1 LEU 43 7.22 +/- 0.72 1.651% * 0.3168% (0.59 0.02 0.02) = 0.005% Distance limit 5.42 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 = 0.665, support = 2.96, residual support = 21.2: HZ PHE 21 - QD1 LEU 43 2.85 +/- 0.85 91.040% * 98.5175% (0.67 2.96 21.18) = 99.945% kept QD PHE 21 - QD1 LEU 43 4.48 +/- 0.68 8.935% * 0.5492% (0.55 0.02 21.18) = 0.055% HD22 ASN 15 - QD1 LEU 43 13.02 +/- 0.90 0.020% * 0.1920% (0.19 0.02 0.02) = 0.000% HD21 ASN 119 - QD1 LEU 43 17.75 +/- 2.73 0.005% * 0.7413% (0.74 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 170 (4.84, 0.70, 21.72 ppm): 6 chemical-shift based assignments, quality = 0.4, support = 3.0, residual support = 26.1: O HA THR 96 - QG2 THR 96 2.25 +/- 0.17 97.452% * 97.3901% (0.40 3.00 26.10) = 99.972% kept HA THR 96 - QG2 VAL 94 4.70 +/- 0.99 2.546% * 1.0529% (0.65 0.02 0.02) = 0.028% HB THR 39 - QG2 VAL 94 15.95 +/- 0.38 0.001% * 0.2495% (0.15 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 96 16.94 +/- 0.47 0.001% * 0.1538% (0.09 0.02 0.02) = 0.000% HA ASP- 115 - QG2 THR 96 23.55 +/- 1.95 0.000% * 0.4401% (0.27 0.02 0.02) = 0.000% HA ASP- 115 - QG2 VAL 94 26.75 +/- 2.17 0.000% * 0.7137% (0.44 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.79, 1.17, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.75, support = 0.0183, residual support = 0.0183: HA LEU 23 - QG2 THR 106 17.91 +/- 2.02 84.374% * 44.9678% (0.82 0.02 0.02) = 91.573% kept HB THR 39 - QG2 THR 106 25.76 +/- 2.47 13.340% * 20.2053% (0.37 0.02 0.02) = 6.506% HA ASN 15 - QG2 THR 106 32.80 +/- 1.40 2.285% * 34.8269% (0.63 0.02 0.02) = 1.921% Distance limit 5.04 A violated in 20 structures by 12.87 A, eliminated. Peak unassigned. Peak 172 (4.72, 1.11, 21.83 ppm): 18 chemical-shift based assignments, quality = 0.144, support = 3.31, residual support = 26.5: O HA THR 61 - QG2 THR 61 2.82 +/- 0.20 95.642% * 91.1545% (0.14 3.31 26.56) = 99.963% kept HA THR 39 - QG2 THR 79 5.30 +/- 0.73 3.126% * 0.9128% (0.24 0.02 0.75) = 0.033% HA LYS+ 20 - QG2 THR 95 6.15 +/- 0.41 0.972% * 0.2812% (0.07 0.02 0.02) = 0.003% HA VAL 99 - QG2 THR 95 9.02 +/- 0.20 0.095% * 0.1483% (0.04 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 95 10.37 +/- 0.80 0.044% * 0.2354% (0.06 0.02 0.02) = 0.000% HA2 GLY 30 - QG2 THR 95 11.00 +/- 0.44 0.029% * 0.2527% (0.07 0.02 0.02) = 0.000% HA VAL 99 - QG2 THR 61 12.23 +/- 0.84 0.016% * 0.4216% (0.11 0.02 0.02) = 0.000% HA GLN 16 - QG2 THR 95 10.21 +/- 0.17 0.046% * 0.1058% (0.03 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 61 14.36 +/- 0.81 0.007% * 0.6693% (0.18 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 THR 79 15.75 +/- 0.89 0.004% * 1.0904% (0.29 0.02 0.02) = 0.000% HA THR 61 - QG2 THR 79 15.40 +/- 1.12 0.004% * 0.7507% (0.20 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 THR 61 15.86 +/- 1.00 0.003% * 0.7995% (0.21 0.02 0.02) = 0.000% HA VAL 99 - QG2 THR 79 15.15 +/- 0.56 0.004% * 0.5750% (0.15 0.02 0.02) = 0.000% HA2 GLY 30 - QG2 THR 61 18.08 +/- 0.99 0.002% * 0.7186% (0.19 0.02 0.02) = 0.000% HA2 GLY 30 - QG2 THR 79 20.11 +/- 0.88 0.001% * 0.9801% (0.26 0.02 0.02) = 0.000% HA GLN 16 - QG2 THR 79 17.72 +/- 1.27 0.002% * 0.4101% (0.11 0.02 0.02) = 0.000% HA THR 61 - QG2 THR 95 15.84 +/- 0.86 0.003% * 0.1936% (0.05 0.02 0.02) = 0.000% HA GLN 16 - QG2 THR 61 25.58 +/- 0.76 0.000% * 0.3007% (0.08 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 173 (4.52, 1.32, 21.79 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 3.25, residual support = 26.8: O HB THR 46 - QG2 THR 46 2.16 +/- 0.01 99.994% * 98.9345% (0.99 3.25 26.85) = 100.000% kept HA ALA 103 - QG2 THR 46 14.60 +/- 0.55 0.001% * 0.3212% (0.52 0.02 0.02) = 0.000% HB THR 79 - QG2 THR 46 15.16 +/- 1.19 0.001% * 0.3457% (0.56 0.02 0.02) = 0.000% HA SER 77 - QG2 THR 46 14.29 +/- 1.63 0.001% * 0.1522% (0.25 0.02 0.02) = 0.000% HA LEU 17 - QG2 THR 46 13.00 +/- 0.46 0.002% * 0.0942% (0.15 0.02 0.02) = 0.000% HA CYS 123 - QG2 THR 46 22.98 +/- 1.46 0.000% * 0.1522% (0.25 0.02 0.02) = 0.000% Distance limit 4.20 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 = 3.73, residual support = 26.5: O T HB THR 61 - QG2 THR 61 2.17 +/- 0.01 85.160% * 93.9227% (0.30 3.74 26.56) = 99.918% kept HA LYS+ 60 - QG2 THR 61 3.01 +/- 0.29 13.732% * 0.4650% (0.27 0.02 18.83) = 0.080% T HA ALA 37 - QG2 THR 79 6.34 +/- 1.18 0.462% * 0.2850% (0.17 0.02 0.02) = 0.002% HA SER 88 - QG2 THR 95 6.22 +/- 1.15 0.540% * 0.0657% (0.04 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 61 7.62 +/- 1.19 0.069% * 0.0777% (0.05 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 61 11.36 +/- 0.80 0.005% * 0.4765% (0.28 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 95 10.34 +/- 1.25 0.012% * 0.1224% (0.07 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 95 9.72 +/- 0.26 0.011% * 0.0829% (0.05 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 79 13.46 +/- 2.15 0.003% * 0.1530% (0.09 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 61 15.49 +/- 1.46 0.001% * 0.4861% (0.29 0.02 0.02) = 0.000% T HB THR 61 - QG2 THR 79 16.03 +/- 1.15 0.001% * 0.3405% (0.20 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 13.67 +/- 0.70 0.001% * 0.1386% (0.08 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 14.33 +/- 0.55 0.001% * 0.1414% (0.08 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 95 14.07 +/- 0.54 0.001% * 0.1173% (0.07 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 79 17.54 +/- 1.53 0.000% * 0.3150% (0.19 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 61 18.45 +/- 1.13 0.000% * 0.4033% (0.24 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 61 19.10 +/- 0.71 0.000% * 0.4207% (0.25 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 95 17.25 +/- 1.46 0.000% * 0.1352% (0.08 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 79 19.35 +/- 0.76 0.000% * 0.3228% (0.19 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 79 18.07 +/- 1.40 0.000% * 0.1932% (0.11 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 17.49 +/- 0.87 0.000% * 0.1462% (0.09 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 79 23.06 +/- 1.10 0.000% * 0.3293% (0.19 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 79 24.16 +/- 0.83 0.000% * 0.2733% (0.16 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 23.80 +/- 1.38 0.000% * 0.2258% (0.13 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 61 27.10 +/- 0.86 0.000% * 0.2852% (0.17 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 19.30 +/- 1.20 0.000% * 0.0226% (0.01 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 79 22.13 +/- 0.86 0.000% * 0.0527% (0.03 0.02 0.02) = 0.000% Distance limit 3.89 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 = 2.4, residual support = 20.4: O T HA THR 106 - QG2 THR 106 2.55 +/- 0.24 99.997% * 92.2693% (0.30 2.40 20.37) = 100.000% kept HA CYS 121 - QG2 THR 106 17.58 +/- 2.37 0.001% * 0.8503% (0.34 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 THR 106 18.51 +/- 2.56 0.001% * 0.5550% (0.22 0.02 0.02) = 0.000% T HA ILE 29 - QG2 THR 106 23.97 +/- 1.57 0.000% * 2.4434% (0.97 0.02 0.02) = 0.000% HA ALA 93 - QG2 THR 106 31.54 +/- 1.61 0.000% * 2.4707% (0.98 0.02 0.02) = 0.000% HA ASP- 36 - QG2 THR 106 30.98 +/- 1.93 0.000% * 1.4113% (0.56 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.17, 1.17, 21.83 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.93, residual support = 20.4: O T HB THR 106 - QG2 THR 106 2.16 +/- 0.01 96.988% * 96.2611% (0.90 1.93 20.37) = 99.968% kept HA VAL 105 - QG2 THR 106 4.52 +/- 1.00 3.011% * 0.9960% (0.90 0.02 2.84) = 0.032% HA VAL 73 - QG2 THR 106 16.55 +/- 1.42 0.001% * 0.8639% (0.78 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 106 19.87 +/- 1.88 0.000% * 1.0280% (0.93 0.02 0.02) = 0.000% HA VAL 87 - QG2 THR 106 29.43 +/- 1.91 0.000% * 0.6108% (0.55 0.02 0.02) = 0.000% HB2 SER 88 - QG2 THR 106 30.69 +/- 1.93 0.000% * 0.2402% (0.22 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 187 (4.11, 1.32, 21.78 ppm): 9 chemical-shift based assignments, quality = 0.992, support = 3.08, residual support = 26.8: O T HA THR 46 - QG2 THR 46 2.48 +/- 0.11 99.574% * 97.2671% (0.99 3.08 26.85) = 99.998% kept HB3 SER 49 - QG2 THR 46 7.03 +/- 0.29 0.199% * 0.5402% (0.85 0.02 0.66) = 0.001% HA ARG+ 53 - QG2 THR 46 7.53 +/- 0.87 0.145% * 0.3081% (0.48 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 THR 46 8.79 +/- 1.21 0.068% * 0.2159% (0.34 0.02 0.02) = 0.000% HA LYS+ 63 - QG2 THR 46 13.19 +/- 0.85 0.005% * 0.5286% (0.83 0.02 0.02) = 0.000% HA THR 24 - QG2 THR 46 12.68 +/- 1.22 0.006% * 0.3081% (0.48 0.02 0.02) = 0.000% HA ALA 70 - QG2 THR 46 16.87 +/- 0.90 0.001% * 0.5490% (0.86 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 THR 46 18.20 +/- 0.93 0.001% * 0.1253% (0.20 0.02 0.02) = 0.000% HA LYS+ 110 - QG2 THR 46 20.34 +/- 1.62 0.000% * 0.1578% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 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 = 2.38, residual support = 26.1: O T HB THR 96 - QG2 THR 96 2.16 +/- 0.01 99.749% * 96.3891% (0.52 2.38 26.10) = 99.997% kept T HB THR 96 - QG2 VAL 94 6.25 +/- 1.00 0.249% * 1.0042% (0.64 0.02 0.02) = 0.003% T HA LEU 74 - QG2 THR 96 14.60 +/- 1.22 0.001% * 0.4300% (0.27 0.02 0.02) = 0.000% HA LEU 74 - QG2 VAL 94 18.22 +/- 1.10 0.000% * 0.5331% (0.34 0.02 0.02) = 0.000% HB2 SER 77 - QG2 THR 96 17.70 +/- 1.24 0.000% * 0.3978% (0.25 0.02 0.02) = 0.000% HB2 SER 77 - QG2 VAL 94 19.73 +/- 1.17 0.000% * 0.4932% (0.31 0.02 0.02) = 0.000% HA1 GLY 114 - QG2 THR 96 21.75 +/- 2.14 0.000% * 0.3360% (0.21 0.02 0.02) = 0.000% HA1 GLY 114 - QG2 VAL 94 25.20 +/- 2.12 0.000% * 0.4165% (0.27 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 196 (3.73, -0.11, 21.88 ppm): 3 chemical-shift based assignments, quality = 0.939, support = 4.75, residual support = 166.9: T HA LEU 43 - QD1 LEU 43 3.31 +/- 0.37 99.891% * 99.5877% (0.94 4.75 166.92) = 100.000% kept HB3 SER 69 - QD1 LEU 43 11.00 +/- 0.90 0.105% * 0.0967% (0.22 0.02 0.02) = 0.000% HD3 PRO 104 - QD1 LEU 43 18.96 +/- 1.29 0.004% * 0.3156% (0.71 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 204 (2.11, -0.11, 21.86 ppm): 16 chemical-shift based assignments, quality = 0.986, support = 5.61, residual support = 166.9: O T HB3 LEU 43 - QD1 LEU 43 2.19 +/- 0.26 99.838% * 97.1011% (0.99 5.61 166.92) = 100.000% kept HG2 GLU- 45 - QD1 LEU 43 8.11 +/- 0.79 0.068% * 0.1826% (0.52 0.02 0.02) = 0.000% HB VAL 65 - QD1 LEU 43 8.79 +/- 0.92 0.039% * 0.2520% (0.72 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 LEU 43 9.61 +/- 0.54 0.026% * 0.1210% (0.34 0.02 0.02) = 0.000% HB VAL 87 - QD1 LEU 43 11.47 +/- 1.35 0.006% * 0.3283% (0.94 0.02 0.02) = 0.000% HB3 GLU- 75 - QD1 LEU 43 13.05 +/- 0.92 0.003% * 0.3338% (0.95 0.02 0.02) = 0.000% HG3 GLU- 64 - QD1 LEU 43 13.13 +/- 0.78 0.003% * 0.2969% (0.85 0.02 0.02) = 0.000% HB2 ASP- 28 - QD1 LEU 43 11.14 +/- 0.93 0.007% * 0.0865% (0.25 0.02 0.02) = 0.000% HG2 GLU- 64 - QD1 LEU 43 13.49 +/- 0.78 0.003% * 0.1670% (0.48 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 43 14.90 +/- 0.86 0.001% * 0.2979% (0.85 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 43 12.93 +/- 0.97 0.003% * 0.0746% (0.21 0.02 0.02) = 0.000% HB VAL 125 - QD1 LEU 43 20.52 +/- 3.80 0.001% * 0.1302% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD1 LEU 43 18.61 +/- 2.04 0.000% * 0.1071% (0.31 0.02 0.02) = 0.000% HB2 MET 118 - QD1 LEU 43 20.00 +/- 2.49 0.000% * 0.1826% (0.52 0.02 0.02) = 0.000% HB VAL 105 - QD1 LEU 43 21.03 +/- 1.10 0.000% * 0.2520% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 LEU 43 19.07 +/- 2.08 0.000% * 0.0865% (0.25 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 214 (1.62, -0.11, 21.89 ppm): 9 chemical-shift based assignments, quality = 0.809, support = 5.25, residual support = 166.9: O T HG LEU 43 - QD1 LEU 43 2.11 +/- 0.02 99.723% * 97.3961% (0.81 5.25 166.92) = 100.000% kept HD3 LYS+ 32 - QD1 LEU 43 7.83 +/- 1.38 0.084% * 0.2692% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 32 - QD1 LEU 43 6.52 +/- 0.85 0.171% * 0.0777% (0.17 0.02 0.02) = 0.000% HG LEU 23 - QD1 LEU 43 10.30 +/- 0.88 0.009% * 0.3223% (0.70 0.02 0.02) = 0.000% HB ILE 68 - QD1 LEU 43 10.72 +/- 0.96 0.007% * 0.3707% (0.81 0.02 0.02) = 0.000% HG12 ILE 101 - QD1 LEU 43 12.04 +/- 0.80 0.003% * 0.3554% (0.78 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 43 12.59 +/- 1.00 0.003% * 0.4399% (0.96 0.02 0.02) = 0.000% HB VAL 122 - QD1 LEU 43 16.06 +/- 1.76 0.001% * 0.3707% (0.81 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 43 19.05 +/- 1.90 0.000% * 0.3980% (0.87 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 224 (1.42, -0.11, 21.88 ppm): 12 chemical-shift based assignments, quality = 0.535, support = 0.565, residual support = 2.12: QG2 THR 38 - QD1 LEU 43 3.81 +/- 0.96 71.687% * 31.1815% (0.93 0.98 3.68) = 57.674% kept HD3 LYS+ 44 - QD1 LEU 43 5.18 +/- 1.11 25.459% * 64.3925% (0.98 1.91 12.37) = 42.298% HG LEU 67 - QD1 LEU 43 7.69 +/- 1.32 1.184% * 0.3809% (0.56 0.02 0.02) = 0.012% QB ALA 37 - QD1 LEU 43 8.28 +/- 0.87 0.777% * 0.5142% (0.75 0.02 0.02) = 0.010% QB ALA 91 - QD1 LEU 43 10.52 +/- 0.56 0.132% * 0.6595% (0.96 0.02 0.02) = 0.002% QB ALA 93 - QD1 LEU 43 9.81 +/- 0.35 0.197% * 0.3540% (0.52 0.02 0.02) = 0.002% HD3 LYS+ 20 - QD1 LEU 43 8.83 +/- 0.75 0.442% * 0.1498% (0.22 0.02 0.02) = 0.002% HG LEU 90 - QD1 LEU 43 12.03 +/- 1.60 0.075% * 0.3540% (0.52 0.02 0.02) = 0.001% HG13 ILE 100 - QD1 LEU 43 13.10 +/- 1.02 0.032% * 0.3540% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD1 LEU 43 17.70 +/- 1.49 0.007% * 0.5620% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD1 LEU 43 19.25 +/- 2.09 0.004% * 0.5142% (0.75 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD1 LEU 43 19.84 +/- 2.23 0.003% * 0.5836% (0.85 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 3 structures by 0.11 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 = 5.82, residual support = 166.9: O T HB2 LEU 43 - QD1 LEU 43 2.85 +/- 0.32 99.046% * 98.8502% (0.91 5.82 166.92) = 99.999% kept QB ALA 33 - QD1 LEU 43 7.64 +/- 0.47 0.374% * 0.2234% (0.60 0.02 0.02) = 0.001% HG3 LYS+ 32 - QD1 LEU 43 7.90 +/- 1.22 0.518% * 0.0568% (0.15 0.02 0.02) = 0.000% HG3 PRO 59 - QD1 LEU 43 12.53 +/- 1.87 0.028% * 0.3682% (0.98 0.02 0.02) = 0.000% T HB2 LEU 74 - QD1 LEU 43 11.26 +/- 0.98 0.033% * 0.1937% (0.52 0.02 0.02) = 0.000% QG2 THR 106 - QD1 LEU 43 20.30 +/- 1.40 0.001% * 0.3076% (0.82 0.02 0.02) = 0.000% Distance limit 4.63 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 = 0.953, support = 0.0198, residual support = 0.0198: QG1 VAL 99 - QG2 THR 106 14.27 +/- 1.34 96.107% * 81.6578% (0.96 0.02 0.02) = 99.098% kept HG3 LYS+ 20 - QG2 THR 106 24.53 +/- 1.75 3.893% * 18.3422% (0.22 0.02 0.02) = 0.902% Distance limit 2.87 A violated in 20 structures by 11.39 A, eliminated. Peak unassigned. Peak 260 (0.92, -0.11, 21.79 ppm): 14 chemical-shift based assignments, quality = 0.459, support = 4.07, residual support = 34.3: QG2 VAL 40 - QD1 LEU 43 3.27 +/- 0.36 76.489% * 93.8690% (0.46 4.08 34.31) = 99.838% kept QG2 VAL 80 - QD1 LEU 43 5.09 +/- 1.22 9.953% * 0.7508% (0.75 0.02 0.02) = 0.104% QD1 LEU 17 - QD1 LEU 43 5.77 +/- 0.67 3.653% * 0.3646% (0.36 0.02 0.02) = 0.019% QG1 VAL 80 - QD1 LEU 43 5.42 +/- 0.99 6.439% * 0.2028% (0.20 0.02 0.02) = 0.018% QG1 VAL 47 - QD1 LEU 43 6.78 +/- 0.87 1.655% * 0.5261% (0.53 0.02 0.02) = 0.012% QD1 LEU 67 - QD1 LEU 43 7.67 +/- 0.71 0.559% * 0.5906% (0.59 0.02 0.02) = 0.005% QG2 VAL 87 - QD1 LEU 43 8.51 +/- 1.06 0.356% * 0.4604% (0.46 0.02 0.02) = 0.002% QG2 VAL 62 - QD1 LEU 43 7.70 +/- 0.84 0.777% * 0.1255% (0.13 0.02 0.02) = 0.001% HB2 ARG+ 84 - QD1 LEU 43 11.82 +/- 1.65 0.067% * 0.4279% (0.43 0.02 0.02) = 0.000% HG12 ILE 68 - QD1 LEU 43 12.18 +/- 1.08 0.040% * 0.6215% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 43 19.53 +/- 2.12 0.003% * 0.6793% (0.68 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 LEU 43 18.04 +/- 1.33 0.004% * 0.3959% (0.40 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 LEU 43 17.58 +/- 1.07 0.004% * 0.3344% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD1 LEU 43 21.82 +/- 3.23 0.002% * 0.6512% (0.65 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 266 (0.70, -0.10, 21.87 ppm): 9 chemical-shift based assignments, quality = 0.696, support = 0.0161, residual support = 0.0161: QD1 ILE 19 - QD1 LEU 43 2.45 +/- 0.51 78.433% * 13.0681% (0.86 0.02 0.02) = 80.517% kept HG12 ILE 19 - QD1 LEU 43 3.44 +/- 0.88 20.950% * 11.5134% (0.76 0.02 0.02) = 18.948% QG2 VAL 94 - QD1 LEU 43 7.19 +/- 0.47 0.284% * 12.0634% (0.80 0.02 0.02) = 0.269% QG2 THR 96 - QD1 LEU 43 8.19 +/- 0.45 0.097% * 12.5837% (0.83 0.02 0.02) = 0.096% QG2 ILE 48 - QD1 LEU 43 8.87 +/- 0.66 0.080% * 14.6019% (0.97 0.02 0.02) = 0.091% QG1 VAL 62 - QD1 LEU 43 9.08 +/- 1.35 0.108% * 4.1887% (0.28 0.02 0.02) = 0.035% QG2 ILE 68 - QD1 LEU 43 10.25 +/- 0.81 0.024% * 12.0634% (0.80 0.02 0.02) = 0.023% QG2 ILE 101 - QD1 LEU 43 12.01 +/- 0.63 0.013% * 14.7785% (0.98 0.02 0.02) = 0.015% HG LEU 74 - QD1 LEU 43 11.77 +/- 0.88 0.010% * 5.1389% (0.34 0.02 0.02) = 0.004% Distance limit 4.73 A violated in 0 structures by 0.00 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 = 5.33, residual support = 166.9: O QD2 LEU 43 - QD1 LEU 43 2.08 +/- 0.05 99.983% * 99.8675% (0.95 5.33 166.92) = 100.000% kept QD2 LEU 74 - QD1 LEU 43 9.04 +/- 0.87 0.017% * 0.1325% (0.34 0.02 0.02) = 0.000% Distance limit 4.14 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 = 3.98, residual support = 14.0: HN THR 96 - QG2 THR 95 3.17 +/- 0.31 75.900% * 97.5281% (0.93 3.98 14.01) = 99.898% kept HN MET 97 - QG2 THR 95 4.06 +/- 0.14 18.991% * 0.3285% (0.63 0.02 0.56) = 0.084% HN ILE 19 - QG2 THR 95 5.65 +/- 0.50 3.360% * 0.1412% (0.27 0.02 13.03) = 0.006% HN ARG+ 22 - QG2 THR 95 6.90 +/- 0.26 0.782% * 0.5033% (0.96 0.02 0.02) = 0.005% HN PHE 21 - QG2 THR 95 7.01 +/- 0.32 0.749% * 0.4554% (0.87 0.02 0.02) = 0.005% HN LEU 17 - QG2 THR 95 8.76 +/- 0.27 0.193% * 0.4241% (0.81 0.02 0.68) = 0.001% HN PHE 21 - QG2 THR 61 14.72 +/- 0.96 0.010% * 0.1204% (0.23 0.02 0.02) = 0.000% HN ARG+ 22 - QG2 THR 61 15.38 +/- 0.96 0.007% * 0.1331% (0.25 0.02 0.02) = 0.000% HN MET 97 - QG2 THR 61 16.62 +/- 0.90 0.004% * 0.0869% (0.17 0.02 0.02) = 0.000% HN THR 96 - QG2 THR 61 20.10 +/- 0.88 0.001% * 0.1296% (0.25 0.02 0.02) = 0.000% HN ILE 19 - QG2 THR 61 17.54 +/- 0.78 0.003% * 0.0373% (0.07 0.02 0.02) = 0.000% HN LEU 17 - QG2 THR 61 22.92 +/- 0.79 0.001% * 0.1122% (0.21 0.02 0.02) = 0.000% Distance limit 4.77 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 = 5.25, residual support = 25.7: HN THR 95 - QG1 VAL 94 1.89 +/- 0.05 98.010% * 97.1292% (0.28 5.25 25.71) = 99.983% kept HN LYS+ 32 - QG1 VAL 94 3.81 +/- 0.42 1.989% * 0.8075% (0.61 0.02 0.02) = 0.017% HN SER 69 - QG1 VAL 94 13.15 +/- 0.64 0.001% * 0.5969% (0.45 0.02 0.02) = 0.000% HN ASN 57 - QG1 VAL 94 16.86 +/- 0.82 0.000% * 0.9668% (0.73 0.02 0.02) = 0.000% HN LYS+ 60 - QG1 VAL 94 16.19 +/- 0.84 0.000% * 0.4997% (0.38 0.02 0.02) = 0.000% Distance limit 5.23 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 = 3.74, residual support = 25.1: HN THR 39 - QG2 THR 38 2.83 +/- 0.44 97.806% * 96.1122% (0.60 3.74 25.11) = 99.988% kept HN VAL 80 - QG2 THR 38 6.26 +/- 0.69 1.750% * 0.4836% (0.57 0.02 2.80) = 0.009% HN LYS+ 20 - QG2 THR 38 9.24 +/- 0.98 0.153% * 0.7328% (0.86 0.02 0.02) = 0.001% HN VAL 80 - HD3 LYS+ 44 9.62 +/- 1.56 0.147% * 0.5330% (0.63 0.02 0.02) = 0.001% HN LYS+ 20 - HD3 LYS+ 44 10.38 +/- 1.32 0.069% * 0.8076% (0.95 0.02 0.02) = 0.001% HN THR 39 - HD3 LYS+ 44 10.34 +/- 1.07 0.066% * 0.5659% (0.66 0.02 0.02) = 0.000% HN VAL 73 - HD3 LYS+ 44 15.26 +/- 1.21 0.006% * 0.4010% (0.47 0.02 0.02) = 0.000% HN VAL 73 - QG2 THR 38 18.44 +/- 0.97 0.002% * 0.3639% (0.43 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 286 (8.47, 4.18, 62.80 ppm): 24 chemical-shift based assignments, quality = 0.518, support = 4.2, residual support = 14.6: O HN LEU 74 - HA VAL 73 2.21 +/- 0.03 99.660% * 91.7014% (0.52 4.20 14.56) = 99.999% kept HN GLU- 107 - HA VAL 105 5.91 +/- 0.18 0.280% * 0.3444% (0.41 0.02 0.02) = 0.001% HN LYS+ 113 - HA VAL 73 8.56 +/- 1.00 0.039% * 0.5295% (0.63 0.02 0.27) = 0.000% HN GLY 92 - HA VAL 87 11.12 +/- 1.21 0.008% * 0.3295% (0.39 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 87 10.86 +/- 0.83 0.008% * 0.1933% (0.23 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 73 16.31 +/- 0.97 0.001% * 0.7640% (0.91 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 105 17.19 +/- 2.70 0.001% * 0.2387% (0.28 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 87 16.77 +/- 0.98 0.001% * 0.1933% (0.23 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 87 17.59 +/- 2.64 0.001% * 0.1281% (0.15 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 73 20.97 +/- 0.62 0.000% * 0.4364% (0.52 0.02 0.02) = 0.000% HN GLU- 107 - HB3 SER 49 22.48 +/- 1.10 0.000% * 0.6389% (0.76 0.02 0.02) = 0.000% HN LEU 74 - HB3 SER 49 21.07 +/- 1.18 0.000% * 0.3650% (0.43 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 105 20.15 +/- 1.64 0.000% * 0.1967% (0.23 0.02 0.02) = 0.000% HN GLU- 18 - HB3 SER 49 21.86 +/- 0.40 0.000% * 0.3650% (0.43 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 73 24.80 +/- 0.76 0.000% * 0.7439% (0.88 0.02 0.02) = 0.000% HN LYS+ 113 - HB3 SER 49 23.54 +/- 1.90 0.000% * 0.4428% (0.53 0.02 0.02) = 0.000% HN GLY 92 - HB3 SER 49 26.95 +/- 0.37 0.000% * 0.6221% (0.74 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 87 24.89 +/- 1.43 0.000% * 0.2345% (0.28 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 87 31.99 +/- 1.96 0.000% * 0.3384% (0.40 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 73 32.11 +/- 2.18 0.000% * 0.2893% (0.34 0.02 0.02) = 0.000% HN GLU- 10 - HB3 SER 49 33.06 +/- 1.06 0.000% * 0.2419% (0.29 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 105 33.23 +/- 1.06 0.000% * 0.1967% (0.23 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 105 37.96 +/- 1.09 0.000% * 0.3353% (0.40 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 105 45.60 +/- 1.87 0.000% * 0.1304% (0.15 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 287 (8.23, 4.38, 63.07 ppm): 36 chemical-shift based assignments, quality = 0.193, support = 3.71, residual support = 12.0: O HN VAL 105 - HA PRO 104 2.74 +/- 0.30 96.466% * 79.2395% (0.19 3.72 11.96) = 99.976% kept HN VAL 94 - HA THR 95 5.38 +/- 0.03 2.008% * 0.5697% (0.26 0.02 25.71) = 0.015% HN THR 106 - HA PRO 104 6.07 +/- 0.19 0.943% * 0.4631% (0.21 0.02 0.02) = 0.006% HN ASP- 115 - HA PRO 112 7.89 +/- 1.28 0.451% * 0.3025% (0.14 0.02 0.02) = 0.002% HN LEU 67 - HA PRO 112 9.81 +/- 0.65 0.059% * 0.7212% (0.33 0.02 0.02) = 0.001% HN GLY 58 - HA PRO 104 13.10 +/- 1.69 0.011% * 0.9513% (0.43 0.02 0.02) = 0.000% HN LYS+ 81 - HA THR 95 15.27 +/- 1.33 0.005% * 1.1472% (0.52 0.02 0.02) = 0.000% HN LEU 67 - HA THR 95 15.26 +/- 0.81 0.005% * 1.1472% (0.52 0.02 0.02) = 0.000% HN GLN 16 - HA THR 95 11.22 +/- 0.37 0.025% * 0.2050% (0.09 0.02 0.02) = 0.000% HN GLU- 12 - HA THR 95 15.47 +/- 1.22 0.004% * 1.0804% (0.49 0.02 0.02) = 0.000% HN ALA 11 - HA THR 95 14.56 +/- 0.79 0.005% * 0.3612% (0.16 0.02 0.02) = 0.000% HN SER 49 - HA PRO 104 17.29 +/- 1.33 0.002% * 0.9181% (0.42 0.02 0.02) = 0.000% HN LEU 67 - HA PRO 104 17.72 +/- 1.48 0.002% * 0.9325% (0.42 0.02 0.02) = 0.000% HN SER 49 - HA THR 95 19.18 +/- 0.43 0.001% * 1.1295% (0.51 0.02 0.02) = 0.000% HN ASP- 115 - HA PRO 104 18.03 +/- 3.52 0.003% * 0.3911% (0.18 0.02 0.02) = 0.000% HN GLU- 45 - HA THR 95 15.93 +/- 0.62 0.003% * 0.2918% (0.13 0.02 0.02) = 0.000% HN VAL 105 - HA PRO 112 16.25 +/- 1.80 0.003% * 0.3298% (0.15 0.02 0.02) = 0.000% HN THR 106 - HA PRO 112 16.82 +/- 2.11 0.002% * 0.3581% (0.16 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 112 20.26 +/- 0.82 0.001% * 0.7212% (0.33 0.02 0.02) = 0.000% HN GLY 58 - HA THR 95 23.06 +/- 1.00 0.000% * 1.1704% (0.53 0.02 0.02) = 0.000% HN SER 49 - HA PRO 112 22.31 +/- 1.30 0.000% * 0.7100% (0.32 0.02 0.02) = 0.000% HN GLY 58 - HA PRO 112 22.45 +/- 1.16 0.000% * 0.7357% (0.33 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 104 21.35 +/- 1.57 0.000% * 0.2372% (0.11 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 112 21.36 +/- 1.20 0.000% * 0.1835% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 104 29.56 +/- 1.84 0.000% * 0.9325% (0.42 0.02 0.02) = 0.000% HN ASP- 115 - HA THR 95 27.81 +/- 1.99 0.000% * 0.4812% (0.22 0.02 0.02) = 0.000% HN VAL 105 - HA THR 95 28.23 +/- 0.84 0.000% * 0.5247% (0.24 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 112 28.25 +/- 0.95 0.000% * 0.3581% (0.16 0.02 0.02) = 0.000% HN THR 106 - HA THR 95 30.86 +/- 1.56 0.000% * 0.5697% (0.26 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 104 31.40 +/- 0.43 0.000% * 0.4631% (0.21 0.02 0.02) = 0.000% HN GLU- 12 - HA PRO 112 36.48 +/- 1.82 0.000% * 0.6792% (0.31 0.02 0.02) = 0.000% HN GLU- 12 - HA PRO 104 40.84 +/- 1.15 0.000% * 0.8782% (0.40 0.02 0.02) = 0.000% HN ALA 11 - HA PRO 112 36.08 +/- 1.08 0.000% * 0.2271% (0.10 0.02 0.02) = 0.000% HN GLN 16 - HA PRO 112 33.65 +/- 0.90 0.000% * 0.1288% (0.06 0.02 0.02) = 0.000% HN GLN 16 - HA PRO 104 37.41 +/- 0.69 0.000% * 0.1666% (0.08 0.02 0.02) = 0.000% HN ALA 11 - HA PRO 104 41.32 +/- 1.03 0.000% * 0.2936% (0.13 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 288 (8.18, 3.81, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (8.22, 0.82, 21.52 ppm): 12 chemical-shift based assignments, quality = 0.994, support = 4.41, residual support = 69.9: HN VAL 94 - QG1 VAL 94 3.72 +/- 0.01 95.473% * 97.3783% (0.99 4.41 69.95) = 99.993% kept HN ALA 33 - QG1 VAL 94 6.42 +/- 0.46 4.006% * 0.1227% (0.28 0.02 0.02) = 0.005% HN GLU- 45 - QG1 VAL 94 10.85 +/- 0.59 0.164% * 0.3956% (0.89 0.02 0.02) = 0.001% HN ALA 11 - QG1 VAL 94 11.84 +/- 0.54 0.097% * 0.4173% (0.94 0.02 0.02) = 0.000% HN SER 49 - QG1 VAL 94 13.09 +/- 0.33 0.051% * 0.2854% (0.64 0.02 0.02) = 0.000% HN GLU- 12 - QG1 VAL 94 11.84 +/- 0.81 0.100% * 0.1227% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 94 13.56 +/- 0.98 0.046% * 0.1656% (0.37 0.02 0.02) = 0.000% HN LEU 67 - QG1 VAL 94 13.40 +/- 0.59 0.046% * 0.1656% (0.37 0.02 0.02) = 0.000% HN GLY 58 - QG1 VAL 94 16.59 +/- 0.89 0.013% * 0.2147% (0.48 0.02 0.02) = 0.000% HN VAL 105 - QG1 VAL 94 22.73 +/- 0.82 0.002% * 0.4402% (0.99 0.02 0.02) = 0.000% HN LYS+ 117 - QG1 VAL 94 25.00 +/- 2.40 0.001% * 0.2147% (0.48 0.02 0.02) = 0.000% HN ASN 119 - QG1 VAL 94 23.01 +/- 2.09 0.002% * 0.0773% (0.17 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 290 (8.08, 0.81, 21.29 ppm): 10 chemical-shift based assignments, quality = 0.0184, support = 1.22, residual support = 4.27: HN ASN 15 - QG2 VAL 13 3.13 +/- 0.82 99.493% * 39.3034% (0.02 1.22 4.27) = 99.957% kept HN ASN 15 - QG1 VAL 94 8.46 +/- 0.27 0.497% * 3.1569% (0.09 0.02 0.02) = 0.040% HN CYS 121 - QG1 VAL 94 19.91 +/- 1.49 0.003% * 15.3950% (0.44 0.02 0.02) = 0.001% HN VAL 122 - QG1 VAL 94 19.38 +/- 0.98 0.003% * 11.5837% (0.33 0.02 0.02) = 0.001% HN LYS+ 110 - QG1 VAL 94 21.80 +/- 1.74 0.002% * 15.3950% (0.44 0.02 0.02) = 0.001% HN MET 118 - QG1 VAL 94 24.78 +/- 2.38 0.001% * 5.4414% (0.16 0.02 0.02) = 0.000% HN CYS 121 - QG2 VAL 13 29.61 +/- 1.64 0.000% * 3.1310% (0.09 0.02 0.02) = 0.000% HN VAL 122 - QG2 VAL 13 29.17 +/- 1.50 0.000% * 2.3559% (0.07 0.02 0.02) = 0.000% HN LYS+ 110 - QG2 VAL 13 32.93 +/- 1.81 0.000% * 3.1310% (0.09 0.02 0.02) = 0.000% HN MET 118 - QG2 VAL 13 33.83 +/- 3.00 0.000% * 1.1067% (0.03 0.02 0.02) = 0.000% Distance limit 5.44 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 = 0.637, support = 1.46, residual support = 5.42: QD PHE 34 - QG2 THR 38 3.23 +/- 0.56 77.602% * 84.6167% (0.64 1.47 5.44) = 99.509% kept QE PHE 34 - QG2 THR 38 4.41 +/- 0.59 12.106% * 1.5855% (0.88 0.02 5.44) = 0.291% HN VAL 47 - HD3 LYS+ 44 5.82 +/- 1.17 6.527% * 1.1223% (0.62 0.02 12.61) = 0.111% HZ PHE 34 - QG2 THR 38 5.79 +/- 0.48 2.670% * 1.5855% (0.88 0.02 5.44) = 0.064% QE PHE 34 - HD3 LYS+ 44 9.45 +/- 1.24 0.264% * 1.7349% (0.96 0.02 0.02) = 0.007% HZ2 TRP 51 - HD3 LYS+ 44 9.61 +/- 1.30 0.218% * 1.7349% (0.96 0.02 0.02) = 0.006% HZ PHE 34 - HD3 LYS+ 44 10.65 +/- 1.49 0.150% * 1.7349% (0.96 0.02 0.02) = 0.004% QD PHE 34 - HD3 LYS+ 44 10.04 +/- 1.17 0.164% * 1.2598% (0.70 0.02 0.02) = 0.003% HN VAL 47 - QG2 THR 38 9.14 +/- 0.55 0.199% * 1.0257% (0.57 0.02 0.02) = 0.003% HN ARG+ 84 - QG2 THR 38 12.13 +/- 1.24 0.047% * 0.9617% (0.53 0.02 0.02) = 0.001% HN ARG+ 84 - HD3 LYS+ 44 12.44 +/- 1.36 0.040% * 1.0523% (0.58 0.02 0.02) = 0.001% HZ2 TRP 51 - QG2 THR 38 14.37 +/- 0.57 0.013% * 1.5855% (0.88 0.02 0.02) = 0.000% Distance limit 4.66 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 = 4.46, residual support = 16.8: HA ILE 68 - HA VAL 73 3.14 +/- 0.52 98.519% * 95.0365% (0.59 4.46 16.81) = 99.993% kept HA SER 69 - HA VAL 73 6.88 +/- 0.52 0.972% * 0.5526% (0.76 0.02 0.02) = 0.006% HA SER 69 - HA VAL 87 10.56 +/- 1.26 0.142% * 0.1970% (0.27 0.02 0.02) = 0.000% HA MET 97 - HA VAL 73 10.72 +/- 0.71 0.083% * 0.3156% (0.44 0.02 0.02) = 0.000% HA MET 97 - HA VAL 87 10.26 +/- 1.51 0.224% * 0.1125% (0.16 0.02 0.02) = 0.000% HA PRO 31 - HB3 SER 49 15.70 +/- 0.65 0.009% * 0.4089% (0.57 0.02 0.02) = 0.000% HA ILE 68 - HA VAL 87 14.69 +/- 1.18 0.016% * 0.1519% (0.21 0.02 0.02) = 0.000% HA PRO 31 - HA VAL 87 16.51 +/- 0.85 0.007% * 0.1660% (0.23 0.02 0.02) = 0.000% HA ILE 68 - HB3 SER 49 20.39 +/- 1.22 0.002% * 0.3741% (0.52 0.02 0.02) = 0.000% HA PRO 31 - HA VAL 73 20.96 +/- 0.54 0.002% * 0.4657% (0.64 0.02 0.02) = 0.000% HA MET 97 - HB3 SER 49 19.37 +/- 0.59 0.002% * 0.2772% (0.38 0.02 0.02) = 0.000% HA ALA 33 - HA VAL 87 15.00 +/- 1.05 0.015% * 0.0442% (0.06 0.02 0.02) = 0.000% HA SER 69 - HB3 SER 49 22.33 +/- 1.11 0.001% * 0.4852% (0.67 0.02 0.02) = 0.000% HA ILE 68 - HA VAL 105 20.33 +/- 1.23 0.002% * 0.2667% (0.37 0.02 0.02) = 0.000% HA SER 69 - HA VAL 105 23.93 +/- 1.03 0.001% * 0.3459% (0.48 0.02 0.02) = 0.000% HA ALA 33 - HB3 SER 49 20.22 +/- 0.70 0.002% * 0.1090% (0.15 0.02 0.02) = 0.000% HA MET 97 - HA VAL 105 24.21 +/- 1.07 0.001% * 0.1976% (0.27 0.02 0.02) = 0.000% HA ALA 33 - HA VAL 73 23.47 +/- 0.62 0.001% * 0.1241% (0.17 0.02 0.02) = 0.000% HA PRO 31 - HA VAL 105 28.73 +/- 1.07 0.000% * 0.2915% (0.40 0.02 0.02) = 0.000% HA ALA 33 - HA VAL 105 34.16 +/- 1.23 0.000% * 0.0777% (0.11 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.79, 0.83, 21.45 ppm): 3 chemical-shift based assignments, quality = 0.815, support = 0.0195, residual support = 0.0195: HA ASN 15 - QG1 VAL 94 6.09 +/- 0.29 95.541% * 54.7477% (0.84 0.02 0.02) = 97.491% kept HA LEU 23 - QG1 VAL 94 10.60 +/- 0.21 3.642% * 34.5613% (0.53 0.02 0.02) = 2.346% HB THR 39 - QG1 VAL 94 13.56 +/- 0.32 0.817% * 10.6910% (0.16 0.02 0.02) = 0.163% Distance limit 5.13 A violated in 20 structures by 0.95 A, eliminated. Peak unassigned. Peak 295 (4.28, 0.82, 21.51 ppm): 21 chemical-shift based assignments, quality = 0.918, support = 4.36, residual support = 69.9: O HA VAL 94 - QG1 VAL 94 2.33 +/- 0.04 99.762% * 94.4106% (0.92 4.36 69.95) = 99.999% kept HA LEU 90 - QG1 VAL 94 7.70 +/- 0.77 0.093% * 0.4685% (0.99 0.02 0.02) = 0.000% HA SER 85 - QG1 VAL 94 10.26 +/- 1.26 0.018% * 0.4211% (0.89 0.02 0.02) = 0.000% HA ILE 29 - QG1 VAL 94 7.61 +/- 0.41 0.087% * 0.0724% (0.15 0.02 0.02) = 0.000% HA ASP- 36 - QG1 VAL 94 9.62 +/- 0.35 0.021% * 0.2658% (0.56 0.02 0.02) = 0.000% HA ARG+ 84 - QG1 VAL 94 12.98 +/- 0.84 0.004% * 0.4211% (0.89 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 94 14.03 +/- 0.65 0.002% * 0.4211% (0.89 0.02 0.02) = 0.000% HA VAL 65 - QG1 VAL 94 14.38 +/- 0.76 0.002% * 0.3922% (0.83 0.02 0.02) = 0.000% HD3 PRO 59 - QG1 VAL 94 15.09 +/- 1.01 0.001% * 0.4211% (0.89 0.02 0.02) = 0.000% HA ALA 11 - QG1 VAL 94 12.75 +/- 0.83 0.004% * 0.0724% (0.15 0.02 0.02) = 0.000% HA GLU- 75 - QG1 VAL 94 15.66 +/- 0.68 0.001% * 0.2285% (0.48 0.02 0.02) = 0.000% HA GLU- 64 - QG1 VAL 94 17.77 +/- 0.69 0.001% * 0.2470% (0.52 0.02 0.02) = 0.000% HA VAL 122 - QG1 VAL 94 20.08 +/- 1.14 0.000% * 0.4685% (0.99 0.02 0.02) = 0.000% HA CYS 121 - QG1 VAL 94 19.22 +/- 0.90 0.000% * 0.3759% (0.80 0.02 0.02) = 0.000% HB3 CYS 121 - QG1 VAL 94 20.09 +/- 0.83 0.000% * 0.4334% (0.92 0.02 0.02) = 0.000% HB3 SER 49 - QG1 VAL 94 15.54 +/- 0.30 0.001% * 0.0694% (0.15 0.02 0.02) = 0.000% HA GLU- 56 - QG1 VAL 94 17.33 +/- 1.43 0.001% * 0.1171% (0.25 0.02 0.02) = 0.000% HA ASN 76 - QG1 VAL 94 18.14 +/- 0.97 0.000% * 0.0929% (0.20 0.02 0.02) = 0.000% HA THR 106 - QG1 VAL 94 25.07 +/- 0.97 0.000% * 0.3922% (0.83 0.02 0.02) = 0.000% HA ASN 119 - QG1 VAL 94 22.52 +/- 1.47 0.000% * 0.1045% (0.22 0.02 0.02) = 0.000% HA GLU- 107 - QG1 VAL 94 25.14 +/- 2.02 0.000% * 0.1045% (0.22 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.176, support = 1.88, residual support = 13.3: O T HA THR 38 - QG2 THR 38 2.60 +/- 0.23 26.492% * 71.6314% (0.34 3.63 25.56) = 51.933% kept O T HB THR 38 - QG2 THR 38 2.17 +/- 0.01 73.461% * 23.9093% (0.14 2.95 25.56) = 48.067% HB THR 95 - QG2 THR 38 8.76 +/- 1.00 0.022% * 0.2343% (0.20 0.02 0.02) = 0.000% HB3 SER 85 - QG2 THR 38 11.59 +/- 1.62 0.005% * 0.5957% (0.51 0.02 0.02) = 0.000% T HA THR 38 - HD3 LYS+ 44 11.54 +/- 1.03 0.004% * 0.4278% (0.37 0.02 0.02) = 0.000% HA VAL 13 - QG2 THR 38 13.74 +/- 0.98 0.001% * 0.8041% (0.69 0.02 0.02) = 0.000% T HB THR 38 - HD3 LYS+ 44 10.85 +/- 1.23 0.006% * 0.1759% (0.15 0.02 0.02) = 0.000% HB THR 95 - HD3 LYS+ 44 11.86 +/- 1.40 0.004% * 0.2538% (0.22 0.02 0.02) = 0.000% HB3 SER 85 - HD3 LYS+ 44 14.37 +/- 2.03 0.001% * 0.6453% (0.55 0.02 0.02) = 0.000% HB3 SER 49 - HD3 LYS+ 44 11.91 +/- 1.07 0.003% * 0.2347% (0.20 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 38 13.57 +/- 0.41 0.001% * 0.2167% (0.19 0.02 0.02) = 0.000% HA VAL 13 - HD3 LYS+ 44 23.49 +/- 1.34 0.000% * 0.8711% (0.75 0.02 0.02) = 0.000% Distance limit 4.52 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 = 2.81, residual support = 30.2: O T HB THR 95 - QG2 THR 95 2.17 +/- 0.01 99.980% * 98.1153% (0.96 2.81 30.20) = 100.000% kept HA1 GLY 92 - QG2 THR 95 10.00 +/- 0.13 0.011% * 0.4900% (0.68 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 95 10.75 +/- 0.81 0.008% * 0.6188% (0.85 0.02 0.02) = 0.000% HA VAL 13 - QG2 THR 95 14.68 +/- 0.82 0.001% * 0.3472% (0.48 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 61 16.48 +/- 0.77 0.001% * 0.1231% (0.17 0.02 0.02) = 0.000% T HB THR 95 - QG2 THR 61 19.15 +/- 0.93 0.000% * 0.1391% (0.19 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 61 25.59 +/- 0.84 0.000% * 0.0975% (0.13 0.02 0.02) = 0.000% HA VAL 13 - QG2 THR 61 27.05 +/- 0.88 0.000% * 0.0691% (0.10 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 299 (3.83, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (2.25, 1.08, 21.47 ppm): 38 chemical-shift based assignments, quality = 0.0352, support = 1.21, residual support = 5.08: HG3 GLU- 64 - QG2 THR 61 3.61 +/- 0.54 66.824% * 20.7154% (0.06 2.20 9.25) = 54.940% kept HG2 GLU- 64 - QG2 THR 61 4.27 +/- 0.58 27.501% * 41.1310% (0.12 2.25 9.25) = 44.892% HB VAL 80 - QG2 THR 95 8.01 +/- 1.12 1.517% * 1.5375% (0.52 0.02 0.02) = 0.093% HA1 GLY 58 - QG2 THR 61 6.76 +/- 0.69 2.240% * 0.2536% (0.09 0.02 0.02) = 0.023% HB3 ASN 15 - QG2 THR 95 10.31 +/- 0.28 0.143% * 2.6976% (0.92 0.02 0.02) = 0.015% HG3 GLU- 18 - QG2 THR 95 8.39 +/- 0.39 0.487% * 0.3955% (0.13 0.02 3.93) = 0.008% HG3 GLU- 54 - QG2 THR 61 10.24 +/- 1.80 0.306% * 0.5042% (0.17 0.02 0.02) = 0.006% HB3 PRO 35 - QG2 THR 95 12.32 +/- 0.61 0.050% * 2.6814% (0.91 0.02 0.02) = 0.005% HG3 GLU- 10 - QG2 THR 95 14.38 +/- 2.05 0.033% * 2.3400% (0.79 0.02 0.02) = 0.003% HG2 GLU- 56 - QG2 THR 61 10.95 +/- 1.34 0.153% * 0.4855% (0.16 0.02 0.02) = 0.003% HG2 PRO 112 - QG2 THR 95 14.58 +/- 0.75 0.019% * 2.8893% (0.98 0.02 0.02) = 0.002% HG3 GLU- 56 - QG2 THR 61 11.39 +/- 1.48 0.114% * 0.4221% (0.14 0.02 0.02) = 0.002% HG3 GLU- 75 - QG2 THR 95 13.79 +/- 0.91 0.029% * 1.3102% (0.44 0.02 0.02) = 0.001% HG3 GLN 102 - QG2 THR 61 9.55 +/- 1.06 0.299% * 0.1150% (0.04 0.02 0.02) = 0.001% HG3 GLU- 75 - QG2 THR 61 11.21 +/- 1.29 0.096% * 0.2606% (0.09 0.02 0.02) = 0.001% HG2 GLU- 64 - QG2 THR 95 16.92 +/- 1.00 0.008% * 1.8411% (0.63 0.02 0.02) = 0.001% HG3 GLU- 54 - QG2 THR 95 18.09 +/- 0.84 0.005% * 2.5349% (0.86 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 THR 95 16.48 +/- 0.76 0.009% * 1.2752% (0.43 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 THR 61 14.56 +/- 0.99 0.017% * 0.5747% (0.20 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 THR 95 16.28 +/- 0.79 0.010% * 0.9718% (0.33 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 THR 95 16.84 +/- 1.01 0.008% * 0.9487% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 117 - QG2 THR 61 16.74 +/- 4.25 0.027% * 0.2606% (0.09 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 THR 61 13.31 +/- 1.01 0.038% * 0.1794% (0.06 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 THR 95 17.25 +/- 0.89 0.007% * 0.9020% (0.31 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 THR 95 16.23 +/- 0.55 0.010% * 0.5783% (0.20 0.02 0.02) = 0.000% HG3 GLU- 107 - QG2 THR 61 16.74 +/- 2.06 0.010% * 0.5365% (0.18 0.02 0.02) = 0.000% HG2 GLU- 56 - QG2 THR 95 21.26 +/- 1.59 0.002% * 2.4409% (0.83 0.02 0.02) = 0.000% HG3 GLU- 56 - QG2 THR 95 21.15 +/- 1.70 0.002% * 2.1220% (0.72 0.02 0.02) = 0.000% HG3 GLU- 107 - QG2 THR 95 23.44 +/- 2.34 0.001% * 2.6976% (0.92 0.02 0.02) = 0.000% HG3 GLU- 109 - QG2 THR 95 20.83 +/- 2.75 0.004% * 0.8125% (0.28 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 THR 61 15.63 +/- 1.17 0.011% * 0.1933% (0.07 0.02 0.02) = 0.000% HB VAL 80 - QG2 THR 61 16.93 +/- 1.12 0.007% * 0.3058% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 117 - QG2 THR 95 23.08 +/- 2.32 0.001% * 1.3102% (0.44 0.02 0.02) = 0.000% HG3 GLU- 109 - QG2 THR 61 16.82 +/- 2.17 0.008% * 0.1616% (0.05 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 THR 61 20.87 +/- 0.90 0.002% * 0.5333% (0.18 0.02 0.02) = 0.000% HB3 ASN 15 - QG2 THR 61 24.70 +/- 0.76 0.001% * 0.5365% (0.18 0.02 0.02) = 0.000% HG3 GLU- 18 - QG2 THR 61 21.07 +/- 0.70 0.002% * 0.0787% (0.03 0.02 0.02) = 0.000% HG3 GLU- 10 - QG2 THR 61 29.60 +/- 2.01 0.000% * 0.4654% (0.16 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 301 (2.19, 4.38, 63.05 ppm): 51 chemical-shift based assignments, quality = 0.398, support = 4.97, residual support = 47.5: O T HB3 PRO 104 - HA PRO 104 2.30 +/- 0.00 91.943% * 87.5716% (0.40 4.97 47.50) = 99.979% kept O HG2 PRO 112 - HA PRO 112 3.88 +/- 0.02 3.988% * 0.3236% (0.37 0.02 28.41) = 0.016% O HG2 PRO 104 - HA PRO 104 3.96 +/- 0.03 3.568% * 0.0904% (0.10 0.02 47.50) = 0.004% T HB3 GLU- 75 - HA PRO 112 5.95 +/- 0.39 0.350% * 0.0837% (0.09 0.02 5.24) = 0.000% HG2 GLN 102 - HA PRO 104 8.75 +/- 0.63 0.034% * 0.2626% (0.30 0.02 0.02) = 0.000% HG3 MET 97 - HA THR 95 7.98 +/- 0.48 0.058% * 0.1097% (0.12 0.02 0.56) = 0.000% HG2 GLU- 64 - HA PRO 104 11.69 +/- 1.81 0.012% * 0.4058% (0.46 0.02 0.02) = 0.000% HG3 GLU- 64 - HA PRO 104 12.52 +/- 1.96 0.006% * 0.3384% (0.38 0.02 0.02) = 0.000% HG2 GLN 16 - HA THR 95 12.34 +/- 0.59 0.004% * 0.4115% (0.47 0.02 0.02) = 0.000% HB VAL 99 - HA THR 95 12.62 +/- 0.46 0.003% * 0.4418% (0.50 0.02 0.02) = 0.000% HG3 GLN 16 - HA THR 95 12.10 +/- 0.62 0.005% * 0.2789% (0.32 0.02 0.02) = 0.000% HG2 GLN 102 - HA PRO 112 12.10 +/- 1.05 0.005% * 0.2119% (0.24 0.02 0.02) = 0.000% HG2 GLU- 64 - HA PRO 112 13.90 +/- 1.63 0.003% * 0.3276% (0.37 0.02 0.02) = 0.000% HA1 GLY 58 - HA PRO 104 12.25 +/- 1.24 0.005% * 0.1336% (0.15 0.02 0.02) = 0.000% HG3 GLU- 64 - HA PRO 112 14.69 +/- 1.28 0.002% * 0.2731% (0.31 0.02 0.02) = 0.000% HG2 MET 126 - HA PRO 112 16.56 +/- 2.64 0.001% * 0.3024% (0.34 0.02 0.02) = 0.000% T HB3 PRO 104 - HA PRO 112 18.56 +/- 2.93 0.001% * 0.2842% (0.32 0.02 0.02) = 0.000% HB3 PRO 35 - HA THR 95 15.96 +/- 0.35 0.001% * 0.3384% (0.38 0.02 0.02) = 0.000% HG2 PRO 112 - HA PRO 104 17.51 +/- 1.98 0.001% * 0.4010% (0.45 0.02 0.02) = 0.000% HB VAL 99 - HA PRO 104 16.80 +/- 0.46 0.001% * 0.3640% (0.41 0.02 0.02) = 0.000% HG2 PRO 104 - HA PRO 112 19.48 +/- 3.86 0.003% * 0.0729% (0.08 0.02 0.02) = 0.000% HB2 ASP- 82 - HA PRO 112 16.41 +/- 1.19 0.001% * 0.2250% (0.25 0.02 0.02) = 0.000% HB VAL 99 - HA PRO 112 16.98 +/- 0.88 0.001% * 0.2938% (0.33 0.02 0.02) = 0.000% HB2 ASP- 82 - HA THR 95 17.99 +/- 1.51 0.000% * 0.3384% (0.38 0.02 0.02) = 0.000% HG3 MET 126 - HA PRO 112 16.46 +/- 2.45 0.001% * 0.1011% (0.11 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 95 20.26 +/- 0.98 0.000% * 0.4867% (0.55 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 104 16.63 +/- 1.94 0.001% * 0.1037% (0.12 0.02 0.02) = 0.000% HG2 GLN 102 - HA THR 95 21.05 +/- 1.10 0.000% * 0.3187% (0.36 0.02 0.02) = 0.000% HG3 MET 97 - HA PRO 112 16.92 +/- 1.28 0.001% * 0.0729% (0.08 0.02 0.02) = 0.000% HG2 GLU- 64 - HA THR 95 23.10 +/- 1.12 0.000% * 0.4925% (0.56 0.02 0.02) = 0.000% HG3 GLU- 64 - HA THR 95 23.02 +/- 1.19 0.000% * 0.4107% (0.46 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA THR 95 19.10 +/- 0.80 0.000% * 0.1258% (0.14 0.02 0.02) = 0.000% HB2 GLU- 50 - HA THR 95 18.73 +/- 0.47 0.000% * 0.0760% (0.09 0.02 0.02) = 0.000% HG2 MET 126 - HA PRO 104 29.62 +/- 5.42 0.000% * 0.3747% (0.42 0.02 0.02) = 0.000% HA1 GLY 58 - HA THR 95 21.50 +/- 0.72 0.000% * 0.1621% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HA PRO 112 20.71 +/- 1.02 0.000% * 0.1078% (0.12 0.02 0.02) = 0.000% HG2 MET 126 - HA THR 95 30.24 +/- 4.71 0.000% * 0.4547% (0.51 0.02 0.02) = 0.000% HB2 GLU- 50 - HA PRO 104 20.56 +/- 1.29 0.000% * 0.0626% (0.07 0.02 0.02) = 0.000% HG3 MET 97 - HA PRO 104 21.95 +/- 0.90 0.000% * 0.0904% (0.10 0.02 0.02) = 0.000% HB2 ASP- 82 - HA PRO 104 28.33 +/- 2.34 0.000% * 0.2788% (0.32 0.02 0.02) = 0.000% HG3 MET 126 - HA PRO 104 29.54 +/- 5.27 0.000% * 0.1253% (0.14 0.02 0.02) = 0.000% T HB3 PRO 104 - HA THR 95 29.99 +/- 0.96 0.000% * 0.4273% (0.48 0.02 0.02) = 0.000% HG3 MET 126 - HA THR 95 30.04 +/- 5.07 0.000% * 0.1520% (0.17 0.02 0.02) = 0.000% HB3 PRO 35 - HA PRO 112 30.52 +/- 1.25 0.000% * 0.2250% (0.25 0.02 0.02) = 0.000% HB2 GLU- 50 - HA PRO 112 24.80 +/- 1.16 0.000% * 0.0505% (0.06 0.02 0.02) = 0.000% HG2 GLN 16 - HA PRO 112 33.83 +/- 1.03 0.000% * 0.2736% (0.31 0.02 0.02) = 0.000% HG2 PRO 104 - HA THR 95 29.66 +/- 1.23 0.000% * 0.1097% (0.12 0.02 0.02) = 0.000% HB3 PRO 35 - HA PRO 104 35.22 +/- 1.94 0.000% * 0.2788% (0.32 0.02 0.02) = 0.000% HG3 GLN 16 - HA PRO 112 33.71 +/- 1.18 0.000% * 0.1855% (0.21 0.02 0.02) = 0.000% HG2 GLN 16 - HA PRO 104 38.76 +/- 1.21 0.000% * 0.3390% (0.38 0.02 0.02) = 0.000% HG3 GLN 16 - HA PRO 104 38.63 +/- 1.47 0.000% * 0.2298% (0.26 0.02 0.02) = 0.000% Distance limit 4.23 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): 48 chemical-shift based assignments, quality = 0.0755, support = 1.34, residual support = 1.12: QG2 VAL 87 - HA THR 95 3.89 +/- 1.14 40.305% * 57.8035% (0.08 1.36 1.13) = 98.706% kept QG2 VAL 73 - HA PRO 112 4.12 +/- 1.41 38.484% * 0.2376% (0.02 0.02 2.55) = 0.387% QG2 VAL 105 - HA PRO 104 4.96 +/- 0.78 7.996% * 1.0260% (0.09 0.02 11.96) = 0.348% QG1 VAL 105 - HA PRO 104 4.77 +/- 0.73 8.681% * 0.8979% (0.08 0.02 11.96) = 0.330% QD1 LEU 17 - HA THR 95 5.70 +/- 1.09 3.466% * 1.2525% (0.11 0.02 0.68) = 0.184% HG3 LYS+ 110 - HA PRO 112 8.22 +/- 0.77 0.254% * 1.2836% (0.12 0.02 0.02) = 0.014% QG2 VAL 80 - HA THR 95 10.07 +/- 1.31 0.071% * 2.0467% (0.18 0.02 0.02) = 0.006% HG12 ILE 68 - HA PRO 112 9.63 +/- 1.26 0.087% * 1.2169% (0.11 0.02 0.02) = 0.005% QD1 LEU 67 - HA PRO 112 9.02 +/- 0.51 0.133% * 0.7682% (0.07 0.02 0.02) = 0.004% HB2 ARG+ 84 - HA THR 95 11.75 +/- 1.53 0.052% * 1.4185% (0.13 0.02 0.02) = 0.003% QG2 VAL 40 - HA THR 95 9.97 +/- 0.87 0.081% * 0.8490% (0.08 0.02 0.02) = 0.003% QG2 ILE 29 - HA THR 95 9.30 +/- 0.55 0.114% * 0.3186% (0.03 0.02 0.02) = 0.002% QD1 LEU 67 - HA THR 95 11.66 +/- 0.88 0.030% * 1.1691% (0.11 0.02 0.02) = 0.001% QG1 VAL 80 - HA THR 95 9.97 +/- 1.44 0.089% * 0.3186% (0.03 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA PRO 104 14.70 +/- 2.38 0.014% * 1.5003% (0.14 0.02 0.02) = 0.001% QG1 VAL 47 - HA THR 95 12.79 +/- 0.81 0.017% * 1.0051% (0.09 0.02 0.02) = 0.001% QG1 VAL 47 - HA PRO 104 12.75 +/- 0.92 0.020% * 0.7720% (0.07 0.02 0.02) = 0.001% HG3 LYS+ 117 - HA PRO 112 13.69 +/- 2.03 0.015% * 0.8778% (0.08 0.02 0.02) = 0.001% HG12 ILE 68 - HA THR 95 15.24 +/- 0.63 0.006% * 1.8520% (0.17 0.02 0.02) = 0.000% QG1 VAL 105 - HA PRO 112 13.79 +/- 1.27 0.011% * 0.7682% (0.07 0.02 0.02) = 0.000% QG2 VAL 105 - HA PRO 112 14.50 +/- 1.96 0.009% * 0.8778% (0.08 0.02 0.02) = 0.000% QG2 VAL 40 - HA PRO 112 14.21 +/- 0.75 0.009% * 0.5578% (0.05 0.02 0.02) = 0.000% HG12 ILE 68 - HA PRO 104 16.93 +/- 1.16 0.003% * 1.4223% (0.13 0.02 0.02) = 0.000% QG1 VAL 47 - HA PRO 112 14.68 +/- 0.67 0.007% * 0.6605% (0.06 0.02 0.02) = 0.000% QG2 VAL 80 - HA PRO 112 17.24 +/- 0.93 0.003% * 1.3449% (0.12 0.02 0.02) = 0.000% QD1 LEU 67 - HA PRO 104 16.96 +/- 1.33 0.003% * 0.8979% (0.08 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA PRO 112 16.80 +/- 1.25 0.003% * 0.9321% (0.08 0.02 0.02) = 0.000% QG2 VAL 73 - HA PRO 104 14.75 +/- 1.73 0.010% * 0.2778% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HA PRO 104 15.77 +/- 1.49 0.006% * 0.3955% (0.04 0.02 0.02) = 0.000% QG2 VAL 62 - HA THR 95 16.77 +/- 0.96 0.003% * 0.5149% (0.05 0.02 0.02) = 0.000% QG2 VAL 73 - HA THR 95 16.21 +/- 0.92 0.004% * 0.3616% (0.03 0.02 0.02) = 0.000% QG2 VAL 40 - HA PRO 104 18.76 +/- 1.53 0.002% * 0.6520% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA PRO 104 22.95 +/- 3.90 0.001% * 1.0260% (0.09 0.02 0.02) = 0.000% QG2 VAL 62 - HA PRO 112 16.66 +/- 0.79 0.003% * 0.3383% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA THR 95 24.16 +/- 2.83 0.000% * 1.9534% (0.18 0.02 0.02) = 0.000% QG2 VAL 87 - HA PRO 112 19.21 +/- 1.11 0.001% * 0.5578% (0.05 0.02 0.02) = 0.000% QG2 VAL 80 - HA PRO 104 23.51 +/- 1.59 0.000% * 1.5719% (0.14 0.02 0.02) = 0.000% QD1 LEU 17 - HA PRO 112 21.61 +/- 0.81 0.001% * 0.8230% (0.07 0.02 0.02) = 0.000% QG1 VAL 80 - HA PRO 112 17.51 +/- 0.81 0.003% * 0.2094% (0.02 0.02 0.02) = 0.000% QG1 VAL 105 - HA THR 95 23.66 +/- 1.82 0.000% * 1.1691% (0.11 0.02 0.02) = 0.000% QG2 VAL 105 - HA THR 95 24.20 +/- 1.48 0.000% * 1.3359% (0.12 0.02 0.02) = 0.000% QG2 ILE 29 - HA PRO 104 19.16 +/- 0.69 0.001% * 0.2447% (0.02 0.02 0.02) = 0.000% QG2 ILE 29 - HA PRO 112 20.29 +/- 0.73 0.001% * 0.2094% (0.02 0.02 0.02) = 0.000% QD1 LEU 17 - HA PRO 104 26.58 +/- 1.08 0.000% * 0.9619% (0.09 0.02 0.02) = 0.000% QG2 VAL 87 - HA PRO 104 25.61 +/- 1.35 0.000% * 0.6520% (0.06 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA PRO 104 28.56 +/- 1.68 0.000% * 1.0894% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA THR 95 31.11 +/- 3.18 0.000% * 1.3359% (0.12 0.02 0.02) = 0.000% QG1 VAL 80 - HA PRO 104 24.01 +/- 1.70 0.000% * 0.2447% (0.02 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 5 structures by 0.30 A, kept. Not enough quality. Peak unassigned. Peak 342 (0.82, 0.82, 21.38 ppm): 1 diagonal assignment: QG1 VAL 94 - QG1 VAL 94 (0.75) kept Peak 345 (0.70, 0.69, 21.63 ppm): 2 diagonal assignments: QG2 VAL 94 - QG2 VAL 94 (0.69) kept QG2 THR 96 - QG2 THR 96 (0.58) Peak 362 (9.09, 4.19, 62.54 ppm): 8 chemical-shift based assignments, quality = 0.15, support = 0.0126, residual support = 0.0126: HN GLU- 54 - HB3 SER 49 8.45 +/- 0.77 57.089% * 14.7622% (0.24 0.02 0.02) = 63.172% kept HN LYS+ 66 - HA VAL 73 9.16 +/- 0.40 35.524% * 10.0656% (0.16 0.02 0.02) = 26.803% HN LYS+ 66 - HB3 SER 49 13.29 +/- 1.21 4.209% * 17.6735% (0.28 0.02 0.02) = 5.576% HN LYS+ 66 - HA VAL 105 16.71 +/- 1.74 1.260% * 24.1800% (0.39 0.02 0.02) = 2.283% HN GLU- 54 - HA VAL 105 16.54 +/- 1.22 1.273% * 20.1968% (0.33 0.02 0.02) = 1.927% HN GLU- 54 - HA VAL 73 20.74 +/- 0.78 0.267% * 8.4075% (0.14 0.02 0.02) = 0.169% HN LYS+ 66 - HA VAL 87 20.34 +/- 1.37 0.326% * 2.5688% (0.04 0.02 0.02) = 0.063% HN GLU- 54 - HA VAL 87 27.27 +/- 1.31 0.053% * 2.1456% (0.03 0.02 0.02) = 0.008% Distance limit 4.85 A violated in 20 structures by 3.60 A, eliminated. Peak unassigned. Peak 363 (8.44, 4.01, 62.59 ppm): 7 chemical-shift based assignments, quality = 0.371, support = 1.85, residual support = 1.85: O HN HIS+ 14 - HA VAL 13 3.19 +/- 0.24 99.654% * 91.9142% (0.37 1.85 1.85) = 99.998% kept HN GLY 92 - HA VAL 13 9.09 +/- 0.85 0.346% * 0.4923% (0.18 0.02 0.02) = 0.002% HN ARG+ 53 - HA VAL 13 26.51 +/- 0.96 0.000% * 1.6056% (0.60 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 13 30.67 +/- 1.10 0.000% * 2.0412% (0.76 0.02 0.02) = 0.000% HN GLU- 75 - HA VAL 13 30.22 +/- 1.14 0.000% * 1.5189% (0.57 0.02 0.02) = 0.000% HN CYS 123 - HA VAL 13 37.11 +/- 2.04 0.000% * 1.5189% (0.57 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 13 42.91 +/- 1.41 0.000% * 0.9090% (0.34 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 364 (8.34, 4.06, 62.55 ppm): 14 chemical-shift based assignments, quality = 0.176, support = 2.37, residual support = 7.97: HN GLU- 50 - HB3 SER 49 2.97 +/- 0.48 83.711% * 88.6167% (0.18 2.37 8.00) = 99.627% kept HN GLU- 50 - HB2 SER 49 3.97 +/- 0.29 16.269% * 1.7045% (0.40 0.02 8.00) = 0.372% HN ALA 103 - HB2 SER 49 14.55 +/- 1.09 0.008% * 1.7045% (0.40 0.02 0.02) = 0.000% HN ALA 103 - HB3 SER 49 15.69 +/- 0.96 0.005% * 0.7465% (0.18 0.02 0.02) = 0.000% HN GLU- 109 - HB2 SER 49 22.98 +/- 1.53 0.001% * 1.8139% (0.43 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 SER 49 23.00 +/- 1.65 0.001% * 1.1918% (0.28 0.02 0.02) = 0.000% HN ASN 76 - HB2 SER 49 20.33 +/- 1.20 0.001% * 0.6065% (0.14 0.02 0.02) = 0.000% HN GLY 114 - HB2 SER 49 22.54 +/- 2.91 0.001% * 0.8078% (0.19 0.02 0.02) = 0.000% HN GLU- 109 - HB3 SER 49 23.88 +/- 1.30 0.000% * 0.7944% (0.19 0.02 0.02) = 0.000% HN ASN 76 - HB3 SER 49 20.35 +/- 1.33 0.001% * 0.2656% (0.06 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 SER 49 23.99 +/- 1.59 0.000% * 0.5220% (0.12 0.02 0.02) = 0.000% HN GLY 71 - HB2 SER 49 24.31 +/- 1.56 0.000% * 0.6065% (0.14 0.02 0.02) = 0.000% HN GLY 114 - HB3 SER 49 23.04 +/- 2.74 0.000% * 0.3538% (0.08 0.02 0.02) = 0.000% HN GLY 71 - HB3 SER 49 24.58 +/- 1.68 0.000% * 0.2656% (0.06 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 365 (8.27, 4.13, 62.46 ppm): 18 chemical-shift based assignments, quality = 0.073, support = 2.0, residual support = 2.84: O HN THR 106 - HA VAL 105 2.31 +/- 0.05 99.987% * 60.0269% (0.07 2.00 2.84) = 99.999% kept HN ASP- 115 - HA LYS+ 110 12.56 +/- 1.84 0.007% * 4.0777% (0.50 0.02 0.02) = 0.000% HN THR 106 - HA LYS+ 110 13.04 +/- 1.13 0.004% * 3.5058% (0.43 0.02 0.02) = 0.000% HN ASP- 28 - HB3 SER 49 16.54 +/- 0.71 0.001% * 1.5892% (0.19 0.02 0.02) = 0.000% HN ASP- 115 - HA VAL 105 19.14 +/- 3.95 0.001% * 0.6965% (0.08 0.02 0.02) = 0.000% HN ASP- 28 - HA LYS+ 110 25.50 +/- 2.43 0.000% * 4.3685% (0.53 0.02 0.02) = 0.000% HN ASN 89 - HA LYS+ 110 28.10 +/- 2.14 0.000% * 6.8132% (0.83 0.02 0.02) = 0.000% HN ASP- 115 - HB3 SER 49 23.98 +/- 4.07 0.000% * 1.4834% (0.18 0.02 0.02) = 0.000% HN THR 106 - HB3 SER 49 21.80 +/- 1.75 0.000% * 1.2754% (0.16 0.02 0.02) = 0.000% HN GLN 16 - HB3 SER 49 26.07 +/- 0.46 0.000% * 2.2728% (0.28 0.02 0.02) = 0.000% HN ASN 89 - HB3 SER 49 26.84 +/- 1.04 0.000% * 2.4786% (0.30 0.02 0.02) = 0.000% HN ASP- 28 - HA VAL 105 24.30 +/- 1.78 0.000% * 0.7461% (0.09 0.02 0.02) = 0.000% HN GLN 16 - HA LYS+ 110 34.96 +/- 2.19 0.000% * 6.2476% (0.76 0.02 0.02) = 0.000% HN ALA 91 - HA LYS+ 110 31.54 +/- 2.17 0.000% * 1.4254% (0.17 0.02 0.02) = 0.000% HN ALA 91 - HB3 SER 49 26.82 +/- 0.41 0.000% * 0.5185% (0.06 0.02 0.02) = 0.000% HN ASN 89 - HA VAL 105 35.45 +/- 1.89 0.000% * 1.1637% (0.14 0.02 0.02) = 0.000% HN GLN 16 - HA VAL 105 38.94 +/- 1.08 0.000% * 1.0671% (0.13 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 105 37.26 +/- 1.16 0.000% * 0.2435% (0.03 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 366 (8.07, 4.01, 62.55 ppm): 5 chemical-shift based assignments, quality = 0.638, support = 1.82, residual support = 4.27: HN ASN 15 - HA VAL 13 4.07 +/- 0.07 99.999% * 96.4636% (0.64 1.82 4.27) = 100.000% kept HN CYS 121 - HA VAL 13 35.34 +/- 2.00 0.000% * 1.0068% (0.61 0.02 0.02) = 0.000% HN MET 118 - HA VAL 13 40.10 +/- 3.73 0.000% * 1.2799% (0.77 0.02 0.02) = 0.000% HN LYS+ 110 - HA VAL 13 39.76 +/- 2.08 0.000% * 1.0068% (0.61 0.02 0.02) = 0.000% HN VAL 122 - HA VAL 13 34.88 +/- 1.58 0.000% * 0.2428% (0.15 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 367 (7.80, 4.16, 62.61 ppm): 20 chemical-shift based assignments, quality = 0.29, support = 3.54, residual support = 22.3: O HN VAL 87 - HA VAL 87 2.82 +/- 0.15 99.559% * 86.7236% (0.29 3.54 22.34) = 99.997% kept HN THR 46 - HB3 SER 49 7.74 +/- 0.27 0.245% * 0.7779% (0.46 0.02 0.66) = 0.002% HN LYS+ 55 - HB3 SER 49 8.82 +/- 0.63 0.120% * 0.5649% (0.33 0.02 0.02) = 0.001% HN ALA 93 - HA VAL 87 10.22 +/- 1.14 0.064% * 0.5221% (0.31 0.02 0.02) = 0.000% HN LYS+ 55 - HA VAL 105 17.75 +/- 1.22 0.002% * 0.9958% (0.59 0.02 0.02) = 0.000% HN VAL 87 - HA VAL 73 15.01 +/- 1.06 0.005% * 0.3460% (0.20 0.02 0.02) = 0.000% HN THR 46 - HA VAL 105 23.39 +/- 1.42 0.000% * 1.3713% (0.81 0.02 0.02) = 0.000% HN THR 46 - HA VAL 73 18.46 +/- 0.86 0.001% * 0.3332% (0.20 0.02 0.02) = 0.000% HN THR 46 - HA VAL 87 21.08 +/- 1.31 0.001% * 0.4724% (0.28 0.02 0.02) = 0.000% HN VAL 87 - HA LYS+ 110 23.40 +/- 1.86 0.000% * 0.6259% (0.37 0.02 0.02) = 0.000% HN THR 46 - HA LYS+ 110 23.63 +/- 1.66 0.000% * 0.6027% (0.36 0.02 0.02) = 0.000% HN VAL 87 - HB3 SER 49 25.79 +/- 1.37 0.000% * 0.8078% (0.48 0.02 0.02) = 0.000% HN ALA 93 - HB3 SER 49 26.33 +/- 0.35 0.000% * 0.8597% (0.51 0.02 0.02) = 0.000% HN LYS+ 55 - HA LYS+ 110 24.02 +/- 1.43 0.000% * 0.4377% (0.26 0.02 0.02) = 0.000% HN ALA 93 - HA VAL 73 23.50 +/- 0.81 0.000% * 0.3682% (0.22 0.02 0.02) = 0.000% HN LYS+ 55 - HA VAL 73 22.83 +/- 0.78 0.000% * 0.2420% (0.14 0.02 0.02) = 0.000% HN VAL 87 - HA VAL 105 31.59 +/- 1.85 0.000% * 1.4241% (0.84 0.02 0.02) = 0.000% HN ALA 93 - HA LYS+ 110 31.15 +/- 2.41 0.000% * 0.6661% (0.39 0.02 0.02) = 0.000% HN ALA 93 - HA VAL 105 36.31 +/- 1.15 0.000% * 1.5156% (0.90 0.02 0.02) = 0.000% HN LYS+ 55 - HA VAL 87 28.82 +/- 1.30 0.000% * 0.3430% (0.20 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 368 (7.58, 0.70, 21.22 ppm): 5 chemical-shift based assignments, quality = 0.181, support = 0.0112, residual support = 0.0112: HD21 ASN 15 - QG2 THR 96 12.17 +/- 1.36 27.006% * 24.1806% (0.32 0.02 0.02) = 55.925% kept HN ASP- 25 - QG2 THR 96 10.32 +/- 0.69 62.533% * 4.0868% (0.05 0.02 0.02) = 21.887% HN LYS+ 78 - QG2 THR 96 15.90 +/- 0.96 4.992% * 27.8762% (0.37 0.02 0.02) = 11.918% HN VAL 65 - QG2 THR 96 16.27 +/- 0.96 4.375% * 21.9282% (0.29 0.02 0.02) = 8.215% HD22 ASN 119 - QG2 THR 96 20.71 +/- 1.71 1.094% * 21.9282% (0.29 0.02 0.02) = 2.055% Distance limit 5.26 A violated in 20 structures by 6.92 A, eliminated. Peak unassigned. Peak 372 (4.33, 0.92, 21.14 ppm): 6 chemical-shift based assignments, quality = 0.314, support = 0.0195, residual support = 0.0195: HA ALA 93 - QG2 VAL 87 8.02 +/- 1.53 95.464% * 23.0356% (0.32 0.02 0.02) = 97.377% kept HA ILE 29 - QG2 VAL 87 14.67 +/- 1.01 3.275% * 14.6068% (0.20 0.02 0.02) = 2.118% T HA ILE 29 - HG3 LYS+ 110 25.41 +/- 3.19 0.287% * 20.7353% (0.29 0.02 0.02) = 0.263% T HA ILE 29 - QG2 VAL 105 19.86 +/- 1.94 0.823% * 3.4620% (0.05 0.02 0.02) = 0.126% HA ALA 93 - HG3 LYS+ 110 30.31 +/- 2.98 0.065% * 32.7005% (0.46 0.02 0.02) = 0.094% HA ALA 93 - QG2 VAL 105 28.10 +/- 1.74 0.087% * 5.4598% (0.08 0.02 0.02) = 0.021% Distance limit 4.82 A violated in 20 structures by 3.20 A, eliminated. Peak unassigned. Peak 374 (4.17, 4.16, 62.60 ppm): 4 diagonal assignments: HA VAL 105 - HA VAL 105 (0.92) kept HB3 SER 49 - HB3 SER 49 (0.50) 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 = 0.0863, support = 0.672, residual support = 4.64: O T HA VAL 13 - QG2 VAL 13 2.62 +/- 0.44 79.897% * 15.1727% (0.17 1.31 9.01) = 51.447% kept HB THR 95 - QG1 VAL 94 3.63 +/- 0.09 13.785% * 82.9678% (0.38 3.18 25.71) = 48.537% HA1 GLY 92 - QG2 VAL 13 5.43 +/- 1.38 6.121% * 0.0547% (0.04 0.02 0.02) = 0.014% HA1 GLY 92 - QG1 VAL 94 7.70 +/- 0.14 0.153% * 0.1449% (0.10 0.02 0.02) = 0.001% T HA VAL 13 - QG1 VAL 94 11.62 +/- 0.49 0.015% * 0.6155% (0.44 0.02 0.02) = 0.000% HA THR 38 - QG1 VAL 94 11.50 +/- 0.52 0.014% * 0.6155% (0.44 0.02 0.02) = 0.000% HB THR 95 - QG2 VAL 13 12.50 +/- 1.01 0.012% * 0.1966% (0.14 0.02 0.02) = 0.000% HA THR 38 - QG2 VAL 13 15.54 +/- 1.25 0.003% * 0.2322% (0.17 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 386 (3.45, 0.70, 21.19 ppm): 6 chemical-shift based assignments, quality = 0.134, support = 0.0108, residual support = 0.0108: HD3 PRO 31 - QG2 THR 96 8.94 +/- 1.06 51.341% * 16.6456% (0.25 0.02 0.02) = 54.023% kept T HA1 GLY 71 - QG2 THR 96 9.68 +/- 1.25 35.098% * 13.2108% (0.20 0.02 0.02) = 29.311% T HA VAL 40 - QG2 THR 96 12.54 +/- 0.48 5.733% * 21.5882% (0.32 0.02 0.02) = 7.824% HA VAL 80 - QG2 THR 96 13.12 +/- 0.78 4.668% * 21.3496% (0.32 0.02 0.02) = 6.300% T HA VAL 62 - QG2 THR 96 16.38 +/- 0.92 1.219% * 17.4408% (0.26 0.02 0.02) = 1.344% T HA ILE 48 - QG2 THR 96 15.11 +/- 0.91 1.940% * 9.7651% (0.15 0.02 0.02) = 1.198% Distance limit 5.45 A violated in 20 structures by 3.48 A, eliminated. Peak unassigned. Peak 389 (2.13, 4.15, 62.59 ppm): 65 chemical-shift based assignments, quality = 0.802, support = 0.992, residual support = 1.3: O HB VAL 105 - HA VAL 105 2.66 +/- 0.24 38.995% * 65.9964% (0.81 1.00 1.31) = 99.237% kept O T HB VAL 87 - HA VAL 87 2.47 +/- 0.11 56.775% * 0.3297% (0.20 0.02 22.34) = 0.722% HG2 PRO 112 - HA VAL 73 4.42 +/- 0.70 2.978% * 0.2353% (0.14 0.02 2.55) = 0.027% T HB3 GLU- 75 - HA VAL 73 5.15 +/- 0.20 0.702% * 0.2171% (0.13 0.02 0.02) = 0.006% HA1 GLY 58 - HB3 SER 49 6.25 +/- 1.13 0.350% * 0.2080% (0.13 0.02 0.02) = 0.003% T HG2 GLU- 45 - HB3 SER 49 7.89 +/- 0.82 0.067% * 0.8607% (0.53 0.02 0.02) = 0.002% HG2 PRO 112 - HA LYS+ 110 8.44 +/- 0.19 0.036% * 0.8501% (0.52 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA LYS+ 110 9.93 +/- 0.65 0.016% * 0.7842% (0.48 0.02 0.02) = 0.000% T HB VAL 47 - HB3 SER 49 8.57 +/- 0.43 0.034% * 0.2962% (0.18 0.02 0.02) = 0.000% T HG3 GLU- 64 - HB3 SER 49 10.91 +/- 0.59 0.008% * 0.8352% (0.51 0.02 0.02) = 0.000% T HG2 GLU- 64 - HB3 SER 49 11.57 +/- 0.78 0.006% * 0.5715% (0.35 0.02 0.02) = 0.000% HB VAL 105 - HA LYS+ 110 13.09 +/- 1.84 0.004% * 0.8464% (0.52 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 105 15.32 +/- 2.62 0.002% * 1.4154% (0.87 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 105 14.48 +/- 2.31 0.003% * 0.9686% (0.59 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 SER 49 13.38 +/- 0.62 0.002% * 0.3570% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 105 14.78 +/- 1.48 0.002% * 0.3526% (0.22 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 105 18.03 +/- 2.15 0.001% * 1.2229% (0.75 0.02 0.02) = 0.000% HG3 GLU- 64 - HA LYS+ 110 16.53 +/- 0.93 0.001% * 0.9076% (0.56 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 110 15.61 +/- 1.01 0.001% * 0.6211% (0.38 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 105 18.54 +/- 2.01 0.000% * 1.3257% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 73 12.25 +/- 0.67 0.004% * 0.1272% (0.08 0.02 0.02) = 0.000% HB2 ASP- 28 - HB3 SER 49 17.81 +/- 0.56 0.000% * 0.8016% (0.49 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 73 15.06 +/- 0.52 0.001% * 0.2512% (0.15 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 73 14.46 +/- 1.10 0.002% * 0.1719% (0.11 0.02 0.02) = 0.000% HB VAL 105 - HB3 SER 49 19.35 +/- 1.22 0.000% * 0.7788% (0.48 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB3 SER 49 19.41 +/- 1.33 0.000% * 0.7215% (0.44 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 87 16.20 +/- 1.39 0.001% * 0.2096% (0.13 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 87 18.16 +/- 1.38 0.000% * 0.4705% (0.29 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 105 19.31 +/- 1.50 0.000% * 0.5020% (0.31 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 73 16.69 +/- 1.76 0.001% * 0.1690% (0.10 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 73 14.71 +/- 0.79 0.001% * 0.0891% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA LYS+ 110 19.43 +/- 0.88 0.000% * 0.4594% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 87 17.61 +/- 0.95 0.000% * 0.2481% (0.15 0.02 0.02) = 0.000% HB VAL 47 - HA LYS+ 110 19.22 +/- 1.88 0.000% * 0.3219% (0.20 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 105 24.55 +/- 2.19 0.000% * 1.4587% (0.89 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 SER 49 21.99 +/- 1.53 0.000% * 0.7822% (0.48 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 73 18.33 +/- 1.44 0.000% * 0.2343% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 87 20.16 +/- 1.19 0.000% * 0.4235% (0.26 0.02 0.02) = 0.000% T HB3 PRO 35 - HA VAL 87 18.48 +/- 1.67 0.000% * 0.2158% (0.13 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 87 20.53 +/- 1.20 0.000% * 0.4591% (0.28 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 105 25.29 +/- 1.79 0.000% * 1.3586% (0.83 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 73 16.83 +/- 1.53 0.001% * 0.1074% (0.07 0.02 0.02) = 0.000% HB2 ASP- 28 - HA LYS+ 110 24.65 +/- 2.52 0.000% * 0.8712% (0.53 0.02 0.02) = 0.000% HG2 GLU- 45 - HA LYS+ 110 25.08 +/- 1.62 0.000% * 0.9354% (0.57 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 73 20.19 +/- 1.25 0.000% * 0.2589% (0.16 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 110 19.88 +/- 1.13 0.000% * 0.2261% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 SER 49 22.01 +/- 1.01 0.000% * 0.4227% (0.26 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 73 20.16 +/- 1.05 0.000% * 0.2412% (0.15 0.02 0.02) = 0.000% T HB VAL 87 - HA LYS+ 110 24.68 +/- 2.56 0.000% * 0.6105% (0.37 0.02 0.02) = 0.000% T HB3 PRO 35 - HB3 SER 49 22.34 +/- 0.87 0.000% * 0.3677% (0.23 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 87 23.98 +/- 1.63 0.000% * 0.5052% (0.31 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 87 20.20 +/- 1.62 0.000% * 0.1739% (0.11 0.02 0.02) = 0.000% HB3 LEU 43 - HA LYS+ 110 23.72 +/- 2.35 0.000% * 0.3880% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 105 27.21 +/- 2.49 0.000% * 0.7164% (0.44 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 105 26.45 +/- 1.80 0.000% * 0.6051% (0.37 0.02 0.02) = 0.000% T HB VAL 87 - HB3 SER 49 26.86 +/- 1.56 0.000% * 0.5618% (0.34 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 73 18.70 +/- 0.88 0.000% * 0.0626% (0.04 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 87 26.66 +/- 1.53 0.000% * 0.4902% (0.30 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 87 26.63 +/- 1.62 0.000% * 0.3355% (0.21 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 105 32.53 +/- 2.30 0.000% * 0.9521% (0.58 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 87 32.22 +/- 2.05 0.000% * 0.4571% (0.28 0.02 0.02) = 0.000% T HB3 PRO 35 - HA VAL 73 25.73 +/- 1.22 0.000% * 0.1106% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 87 27.10 +/- 1.28 0.000% * 0.1221% (0.07 0.02 0.02) = 0.000% T HB3 PRO 35 - HA LYS+ 110 33.64 +/- 1.93 0.000% * 0.3996% (0.24 0.02 0.02) = 0.000% T HB3 PRO 35 - HA VAL 105 37.45 +/- 1.97 0.000% * 0.6231% (0.38 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 390 (2.04, 4.13, 62.49 ppm): 48 chemical-shift based assignments, quality = 0.822, support = 2.0, residual support = 28.5: O T HB3 LYS+ 110 - HA LYS+ 110 2.79 +/- 0.22 96.362% * 88.1922% (0.82 2.00 28.50) = 99.994% kept HG2 PRO 112 - HA LYS+ 110 8.44 +/- 0.19 0.136% * 0.7141% (0.67 0.02 0.02) = 0.001% T HB3 GLU- 45 - HB3 SER 49 6.95 +/- 0.25 0.444% * 0.2061% (0.19 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 SER 49 6.25 +/- 1.13 1.233% * 0.0559% (0.05 0.02 0.02) = 0.001% T HB2 GLU- 45 - HB3 SER 49 8.38 +/- 0.25 0.143% * 0.3780% (0.35 0.02 0.02) = 0.001% HB3 GLU- 107 - HA VAL 105 6.10 +/- 0.54 1.057% * 0.0507% (0.05 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA LYS+ 110 9.93 +/- 0.65 0.055% * 0.7235% (0.67 0.02 0.02) = 0.000% HG2 PRO 116 - HA LYS+ 110 16.29 +/- 3.37 0.180% * 0.1629% (0.15 0.02 0.02) = 0.000% T HB3 GLU- 54 - HB3 SER 49 9.38 +/- 1.32 0.103% * 0.1907% (0.18 0.02 0.02) = 0.000% HB3 GLU- 107 - HA LYS+ 110 9.71 +/- 1.12 0.097% * 0.1849% (0.17 0.02 0.02) = 0.000% HB VAL 62 - HB3 SER 49 9.93 +/- 0.92 0.062% * 0.1209% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 105 13.33 +/- 1.83 0.015% * 0.2419% (0.23 0.02 0.02) = 0.000% T HG3 GLU- 64 - HB3 SER 49 10.91 +/- 0.59 0.030% * 0.1216% (0.11 0.02 0.02) = 0.000% HB ILE 101 - HA LYS+ 110 14.43 +/- 1.87 0.008% * 0.2351% (0.22 0.02 0.02) = 0.000% HB ILE 101 - HA VAL 105 12.05 +/- 1.19 0.019% * 0.0645% (0.06 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 105 15.32 +/- 2.62 0.012% * 0.0899% (0.08 0.02 0.02) = 0.000% HB3 GLU- 54 - HA VAL 105 14.55 +/- 1.10 0.006% * 0.1410% (0.13 0.02 0.02) = 0.000% HG3 GLU- 64 - HA LYS+ 110 16.53 +/- 0.93 0.003% * 0.3278% (0.31 0.02 0.02) = 0.000% HG3 PRO 86 - HA LYS+ 110 21.83 +/- 3.14 0.001% * 1.0349% (0.96 0.02 0.02) = 0.000% HB ILE 101 - HB3 SER 49 14.04 +/- 0.82 0.007% * 0.0872% (0.08 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 105 18.03 +/- 2.15 0.003% * 0.1984% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 105 14.78 +/- 1.48 0.011% * 0.0413% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 105 18.54 +/- 2.01 0.002% * 0.1959% (0.18 0.02 0.02) = 0.000% HB3 GLU- 54 - HA LYS+ 110 21.48 +/- 1.12 0.001% * 0.5139% (0.48 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB3 SER 49 19.41 +/- 1.33 0.001% * 0.2684% (0.25 0.02 0.02) = 0.000% HB3 PRO 31 - HB3 SER 49 17.22 +/- 0.70 0.002% * 0.1209% (0.11 0.02 0.02) = 0.000% HB2 GLU- 45 - HA LYS+ 110 25.31 +/- 1.51 0.000% * 1.0190% (0.95 0.02 0.02) = 0.000% HB VAL 62 - HA LYS+ 110 21.73 +/- 1.15 0.000% * 0.3259% (0.30 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 110 19.88 +/- 1.13 0.001% * 0.1507% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 SER 49 21.99 +/- 1.53 0.000% * 0.2649% (0.25 0.02 0.02) = 0.000% T HB3 LYS+ 110 - HB3 SER 49 23.71 +/- 2.22 0.000% * 0.3272% (0.31 0.02 0.02) = 0.000% HB3 GLU- 45 - HA LYS+ 110 25.81 +/- 1.50 0.000% * 0.5555% (0.52 0.02 0.02) = 0.000% HG3 PRO 86 - HB3 SER 49 24.52 +/- 2.07 0.000% * 0.3839% (0.36 0.02 0.02) = 0.000% HG2 PRO 116 - HA VAL 105 20.38 +/- 4.55 0.002% * 0.0447% (0.04 0.02 0.02) = 0.000% HB2 GLU- 45 - HA VAL 105 25.14 +/- 1.77 0.000% * 0.2795% (0.26 0.02 0.02) = 0.000% HB VAL 62 - HA VAL 105 21.92 +/- 2.39 0.001% * 0.0894% (0.08 0.02 0.02) = 0.000% HB3 PRO 31 - HA LYS+ 110 26.47 +/- 2.21 0.000% * 0.3259% (0.30 0.02 0.02) = 0.000% HB3 GLU- 45 - HA VAL 105 24.73 +/- 1.74 0.000% * 0.1524% (0.14 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 105 29.72 +/- 3.55 0.000% * 0.2839% (0.26 0.02 0.02) = 0.000% HG2 PRO 116 - HB3 SER 49 24.16 +/- 5.04 0.000% * 0.0604% (0.06 0.02 0.02) = 0.000% T HB3 GLU- 107 - HB3 SER 49 22.96 +/- 1.47 0.000% * 0.0686% (0.06 0.02 0.02) = 0.000% T HB3 PRO 35 - HB3 SER 49 22.34 +/- 0.87 0.000% * 0.0596% (0.06 0.02 0.02) = 0.000% HB3 PRO 31 - HA VAL 105 28.73 +/- 1.11 0.000% * 0.0894% (0.08 0.02 0.02) = 0.000% T HB3 GLU- 10 - HB3 SER 49 32.21 +/- 1.63 0.000% * 0.1470% (0.14 0.02 0.02) = 0.000% HB3 GLU- 10 - HA LYS+ 110 38.94 +/- 2.69 0.000% * 0.3963% (0.37 0.02 0.02) = 0.000% T HB3 PRO 35 - HA LYS+ 110 33.64 +/- 1.93 0.000% * 0.1606% (0.15 0.02 0.02) = 0.000% T HB3 PRO 35 - HA VAL 105 37.45 +/- 1.97 0.000% * 0.0440% (0.04 0.02 0.02) = 0.000% HB3 GLU- 10 - HA VAL 105 44.58 +/- 1.87 0.000% * 0.1087% (0.10 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 391 (2.05, 0.91, 21.27 ppm): 64 chemical-shift based assignments, quality = 0.519, support = 1.93, residual support = 28.5: O T HB3 LYS+ 110 - HG3 LYS+ 110 2.52 +/- 0.18 81.879% * 78.9615% (0.52 1.93 28.50) = 99.849% kept T HG3 PRO 86 - QG2 VAL 87 4.48 +/- 1.34 8.220% * 1.0864% (0.69 0.02 3.10) = 0.138% HB3 GLU- 107 - QG2 VAL 105 4.47 +/- 1.23 9.118% * 0.0739% (0.05 0.02 0.02) = 0.010% HB3 GLU- 107 - HG3 LYS+ 110 9.93 +/- 2.09 0.269% * 0.1574% (0.10 0.02 0.02) = 0.001% T HG3 PRO 86 - QG2 VAL 80 9.39 +/- 1.66 0.066% * 0.4080% (0.26 0.02 0.02) = 0.000% T HG2 PRO 112 - HG3 LYS+ 110 9.61 +/- 1.03 0.038% * 0.6931% (0.44 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 LYS+ 110 10.98 +/- 1.52 0.023% * 0.7096% (0.45 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 105 10.38 +/- 1.86 0.032% * 0.3837% (0.24 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 87 9.77 +/- 1.17 0.033% * 0.3130% (0.20 0.02 0.02) = 0.000% HB ILE 101 - QG2 VAL 105 9.20 +/- 1.77 0.069% * 0.1195% (0.08 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 80 10.44 +/- 0.79 0.019% * 0.4144% (0.26 0.02 0.02) = 0.000% T HB3 PRO 35 - QG2 VAL 80 8.49 +/- 0.97 0.082% * 0.0652% (0.04 0.02 0.02) = 0.000% T HG2 PRO 116 - HG3 LYS+ 110 17.61 +/- 3.86 0.025% * 0.1381% (0.09 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 105 13.32 +/- 2.38 0.018% * 0.1521% (0.10 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 87 13.37 +/- 1.86 0.007% * 0.3840% (0.24 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 105 11.90 +/- 1.59 0.011% * 0.2148% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 80 12.87 +/- 1.11 0.007% * 0.2940% (0.19 0.02 0.02) = 0.000% HB ILE 101 - HG3 LYS+ 110 14.08 +/- 2.94 0.007% * 0.2544% (0.16 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 80 11.86 +/- 0.78 0.009% * 0.2058% (0.13 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 80 11.48 +/- 1.25 0.012% * 0.1442% (0.09 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 80 11.64 +/- 1.19 0.011% * 0.1175% (0.07 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 87 16.56 +/- 1.20 0.001% * 1.1034% (0.70 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 87 15.94 +/- 0.75 0.001% * 0.7830% (0.50 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 105 14.92 +/- 1.91 0.003% * 0.3333% (0.21 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 80 14.36 +/- 1.04 0.003% * 0.2872% (0.18 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 87 16.50 +/- 0.93 0.001% * 0.7647% (0.49 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 105 15.26 +/- 1.83 0.002% * 0.3255% (0.21 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 105 12.31 +/- 1.53 0.010% * 0.0688% (0.04 0.02 0.02) = 0.000% T HB3 PRO 35 - QG2 VAL 87 14.32 +/- 1.52 0.003% * 0.1737% (0.11 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 87 19.65 +/- 1.90 0.000% * 0.9014% (0.57 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 87 17.72 +/- 1.27 0.001% * 0.5480% (0.35 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 80 15.19 +/- 2.17 0.003% * 0.1442% (0.09 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 LYS+ 110 17.40 +/- 2.19 0.001% * 0.3240% (0.21 0.02 0.02) = 0.000% T HG3 PRO 86 - HG3 LYS+ 110 21.76 +/- 3.23 0.000% * 0.9846% (0.63 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 80 15.05 +/- 1.09 0.002% * 0.1342% (0.09 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 87 18.99 +/- 1.43 0.001% * 0.3840% (0.24 0.02 0.02) = 0.000% HB ILE 101 - QG2 VAL 87 18.03 +/- 1.14 0.001% * 0.2807% (0.18 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 105 17.65 +/- 3.85 0.003% * 0.0648% (0.04 0.02 0.02) = 0.000% T HB VAL 62 - QG2 VAL 105 18.59 +/- 2.22 0.001% * 0.1634% (0.10 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 80 19.99 +/- 1.85 0.000% * 0.3385% (0.22 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 105 20.91 +/- 1.67 0.000% * 0.4697% (0.30 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 LYS+ 110 21.36 +/- 2.28 0.000% * 0.4574% (0.29 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 87 20.60 +/- 1.00 0.000% * 0.3575% (0.23 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 87 22.18 +/- 1.43 0.000% * 0.5047% (0.32 0.02 0.02) = 0.000% HB2 GLU- 45 - HG3 LYS+ 110 25.72 +/- 2.48 0.000% * 1.0001% (0.64 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 105 20.61 +/- 1.66 0.000% * 0.2332% (0.15 0.02 0.02) = 0.000% T HG3 PRO 86 - QG2 VAL 105 23.91 +/- 2.95 0.000% * 0.4624% (0.29 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 110 20.01 +/- 2.59 0.001% * 0.1465% (0.09 0.02 0.02) = 0.000% HB VAL 62 - HG3 LYS+ 110 22.52 +/- 2.19 0.000% * 0.3480% (0.22 0.02 0.02) = 0.000% HB ILE 101 - QG2 VAL 80 18.33 +/- 1.26 0.001% * 0.1054% (0.07 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 80 20.71 +/- 1.43 0.000% * 0.1895% (0.12 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 87 20.40 +/- 0.91 0.000% * 0.1617% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 80 17.68 +/- 1.16 0.001% * 0.0607% (0.04 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 LYS+ 110 26.20 +/- 2.54 0.000% * 0.4966% (0.32 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 80 19.92 +/- 3.45 0.001% * 0.0572% (0.04 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 LYS+ 110 26.27 +/- 2.82 0.000% * 0.2837% (0.18 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 105 23.16 +/- 1.54 0.000% * 0.1332% (0.08 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 87 25.39 +/- 2.92 0.000% * 0.1524% (0.10 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 87 25.06 +/- 2.18 0.000% * 0.1737% (0.11 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 80 24.46 +/- 2.13 0.000% * 0.0652% (0.04 0.02 0.02) = 0.000% T HB3 PRO 35 - HG3 LYS+ 110 33.99 +/- 2.64 0.000% * 0.1574% (0.10 0.02 0.02) = 0.000% HB3 GLU- 10 - HG3 LYS+ 110 38.91 +/- 2.96 0.000% * 0.3480% (0.22 0.02 0.02) = 0.000% T HB3 PRO 35 - QG2 VAL 105 30.90 +/- 1.74 0.000% * 0.0739% (0.05 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 105 36.40 +/- 1.43 0.000% * 0.1634% (0.10 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 392 (2.02, 0.70, 21.32 ppm): 32 chemical-shift based assignments, quality = 0.169, support = 4.32, residual support = 38.7: HB2 GLU- 18 - QG2 VAL 94 3.17 +/- 0.79 43.127% * 79.4526% (0.17 4.34 39.00) = 99.356% kept T HB3 PRO 31 - QG2 VAL 94 2.98 +/- 0.53 54.025% * 0.3659% (0.17 0.02 2.74) = 0.573% HG2 PRO 86 - QG2 THR 96 7.84 +/- 3.01 1.041% * 1.1125% (0.52 0.02 0.02) = 0.034% T HB3 PRO 31 - QG2 THR 96 6.99 +/- 0.88 0.495% * 1.3438% (0.63 0.02 0.02) = 0.019% HB2 GLU- 18 - QG2 THR 96 8.08 +/- 0.79 0.203% * 1.3438% (0.63 0.02 0.02) = 0.008% HG3 PRO 86 - QG2 THR 96 7.76 +/- 2.83 0.741% * 0.3241% (0.15 0.02 0.02) = 0.007% HG2 PRO 86 - QG2 VAL 94 10.07 +/- 2.39 0.141% * 0.3029% (0.14 0.02 0.02) = 0.001% HB2 HIS+ 14 - QG2 VAL 94 9.82 +/- 0.99 0.043% * 0.3310% (0.15 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 VAL 94 9.87 +/- 2.20 0.138% * 0.0882% (0.04 0.02 0.02) = 0.000% HB2 HIS+ 14 - QG2 THR 96 15.47 +/- 0.98 0.004% * 1.2159% (0.57 0.02 0.02) = 0.000% HG3 PRO 112 - QG2 THR 96 16.42 +/- 1.31 0.002% * 1.3055% (0.61 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 THR 96 15.73 +/- 0.74 0.003% * 1.0570% (0.49 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 94 13.75 +/- 1.25 0.009% * 0.3438% (0.16 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 THR 96 17.71 +/- 1.41 0.002% * 1.2627% (0.59 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 THR 96 15.86 +/- 1.10 0.003% * 0.8563% (0.40 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 THR 96 15.07 +/- 0.89 0.004% * 0.5665% (0.26 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 THR 96 16.63 +/- 1.06 0.002% * 1.1125% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 THR 96 16.74 +/- 2.69 0.004% * 0.5984% (0.28 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 94 14.17 +/- 0.61 0.005% * 0.2878% (0.13 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 THR 96 20.96 +/- 2.86 0.001% * 1.4524% (0.68 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 94 17.84 +/- 0.96 0.001% * 0.3029% (0.14 0.02 0.02) = 0.000% HB3 MET 118 - QG2 THR 96 24.31 +/- 1.88 0.000% * 1.2159% (0.57 0.02 0.02) = 0.000% HG3 PRO 112 - QG2 VAL 94 20.16 +/- 1.15 0.001% * 0.3554% (0.17 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 THR 96 24.82 +/- 2.99 0.000% * 1.4557% (0.68 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 THR 96 18.22 +/- 1.07 0.001% * 0.2150% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 94 19.78 +/- 1.00 0.001% * 0.2331% (0.11 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 94 18.52 +/- 0.95 0.001% * 0.1542% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 VAL 94 21.58 +/- 2.61 0.001% * 0.1629% (0.08 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 94 25.20 +/- 2.95 0.000% * 0.3954% (0.18 0.02 0.02) = 0.000% HB3 MET 118 - QG2 VAL 94 27.14 +/- 2.41 0.000% * 0.3310% (0.15 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 VAL 94 27.66 +/- 3.22 0.000% * 0.3963% (0.18 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 94 19.86 +/- 1.18 0.001% * 0.0585% (0.03 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 393 (1.98, 4.18, 62.64 ppm): 52 chemical-shift based assignments, quality = 0.331, support = 2.73, residual support = 30.0: O HB VAL 73 - HA VAL 73 2.59 +/- 0.22 89.629% * 81.8181% (0.33 2.74 30.03) = 99.949% kept HG2 PRO 112 - HA VAL 73 4.42 +/- 0.70 5.884% * 0.4028% (0.22 0.02 2.55) = 0.032% HG3 PRO 104 - HA VAL 105 6.37 +/- 0.54 0.606% * 1.1285% (0.62 0.02 11.96) = 0.009% HG3 PRO 112 - HA VAL 73 5.57 +/- 0.78 1.254% * 0.1834% (0.10 0.02 2.55) = 0.003% T HB3 GLU- 75 - HA VAL 73 5.15 +/- 0.20 1.653% * 0.1235% (0.07 0.02 0.02) = 0.003% HG2 PRO 86 - HA VAL 87 6.27 +/- 0.72 0.786% * 0.1332% (0.07 0.02 3.10) = 0.001% HB2 LYS+ 108 - HA VAL 105 9.75 +/- 1.55 0.069% * 1.3814% (0.76 0.02 0.02) = 0.001% HB3 GLU- 109 - HA VAL 105 11.17 +/- 1.86 0.052% * 0.4350% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA VAL 73 14.12 +/- 1.64 0.005% * 0.8072% (0.45 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 73 11.95 +/- 1.61 0.013% * 0.2542% (0.14 0.02 0.02) = 0.000% HG2 PRO 86 - HA VAL 73 13.39 +/- 2.84 0.011% * 0.2809% (0.16 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 73 16.97 +/- 3.14 0.010% * 0.1630% (0.09 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 SER 49 16.19 +/- 1.91 0.002% * 0.7951% (0.44 0.02 0.02) = 0.000% HB VAL 73 - HA VAL 105 18.43 +/- 1.82 0.001% * 1.0233% (0.57 0.02 0.02) = 0.000% HG3 PRO 104 - HA VAL 73 20.41 +/- 3.21 0.002% * 0.6595% (0.36 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 105 18.54 +/- 2.01 0.001% * 0.6893% (0.38 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 105 17.91 +/- 2.24 0.002% * 0.3138% (0.17 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 87 12.87 +/- 0.83 0.007% * 0.0773% (0.04 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 73 16.13 +/- 1.61 0.002% * 0.2290% (0.13 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 105 18.03 +/- 2.15 0.002% * 0.2114% (0.12 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 105 20.20 +/- 4.12 0.001% * 0.2789% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 SER 49 23.98 +/- 2.49 0.000% * 0.9733% (0.54 0.02 0.02) = 0.000% HB VAL 73 - HA VAL 87 19.42 +/- 1.16 0.001% * 0.2836% (0.16 0.02 0.02) = 0.000% T HB VAL 73 - HB3 SER 49 22.61 +/- 1.56 0.000% * 0.7211% (0.40 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 SER 49 21.99 +/- 1.53 0.000% * 0.4857% (0.27 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB3 SER 49 19.41 +/- 1.33 0.001% * 0.1490% (0.08 0.02 0.02) = 0.000% HG3 PRO 112 - HB3 SER 49 21.20 +/- 1.74 0.000% * 0.2211% (0.12 0.02 0.02) = 0.000% T HB2 GLU- 18 - HB3 SER 49 20.14 +/- 0.39 0.000% * 0.1965% (0.11 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 105 25.09 +/- 4.29 0.000% * 0.3918% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 87 20.53 +/- 1.20 0.000% * 0.1910% (0.11 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 87 18.94 +/- 1.60 0.001% * 0.0869% (0.05 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 SER 49 24.33 +/- 5.15 0.000% * 0.1965% (0.11 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 SER 49 23.86 +/- 2.40 0.000% * 0.3065% (0.17 0.02 0.02) = 0.000% HG2 PRO 86 - HB3 SER 49 24.24 +/- 1.90 0.000% * 0.3387% (0.19 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 73 21.30 +/- 0.61 0.000% * 0.1630% (0.09 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 87 20.33 +/- 0.98 0.000% * 0.1086% (0.06 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HB3 SER 49 23.67 +/- 1.01 0.000% * 0.2761% (0.15 0.02 0.02) = 0.000% T HB3 MET 118 - HB3 SER 49 27.44 +/- 3.66 0.000% * 0.2761% (0.15 0.02 0.02) = 0.000% HG2 PRO 86 - HA VAL 105 29.40 +/- 3.30 0.000% * 0.4807% (0.27 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 87 20.16 +/- 1.19 0.000% * 0.0586% (0.03 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 87 21.52 +/- 1.31 0.000% * 0.0869% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA VAL 87 29.74 +/- 2.57 0.000% * 0.3828% (0.21 0.02 0.02) = 0.000% HB VAL 13 - HB3 SER 49 28.60 +/- 0.93 0.000% * 0.2211% (0.12 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 73 30.00 +/- 0.93 0.000% * 0.2290% (0.13 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 87 27.81 +/- 2.57 0.000% * 0.1205% (0.07 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 105 31.91 +/- 1.03 0.000% * 0.2789% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - HA VAL 87 33.51 +/- 2.62 0.000% * 0.3127% (0.17 0.02 0.02) = 0.000% T HB3 MET 118 - HA VAL 87 28.40 +/- 2.90 0.000% * 0.1086% (0.06 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 73 31.51 +/- 1.08 0.000% * 0.1834% (0.10 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 87 31.28 +/- 3.80 0.000% * 0.0773% (0.04 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 105 38.97 +/- 1.08 0.000% * 0.3918% (0.22 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 105 42.74 +/- 1.53 0.000% * 0.3138% (0.17 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.97, 4.00, 62.56 ppm): 9 chemical-shift based assignments, quality = 0.491, support = 2.29, residual support = 9.01: O T HB VAL 13 - HA VAL 13 2.54 +/- 0.24 99.996% * 93.3863% (0.49 2.29 9.01) = 100.000% kept HG3 PRO 31 - HA VAL 13 14.10 +/- 0.95 0.004% * 0.3738% (0.23 0.02 0.02) = 0.000% HB VAL 73 - HA VAL 13 33.88 +/- 1.19 0.000% * 1.3415% (0.81 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 13 34.26 +/- 0.94 0.000% * 0.6146% (0.37 0.02 0.02) = 0.000% HG3 PRO 104 - HA VAL 13 40.19 +/- 1.19 0.000% * 1.3415% (0.81 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA VAL 13 32.27 +/- 1.15 0.000% * 0.3352% (0.20 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 13 40.74 +/- 2.61 0.000% * 0.9763% (0.59 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 13 41.99 +/- 4.30 0.000% * 0.7612% (0.46 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA VAL 13 42.07 +/- 2.72 0.000% * 0.8697% (0.52 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 396 (1.64, 4.15, 62.61 ppm): 50 chemical-shift based assignments, quality = 0.0963, support = 3.97, residual support = 28.5: O HG2 LYS+ 110 - HA LYS+ 110 2.74 +/- 0.64 90.482% * 57.6461% (0.10 3.97 28.50) = 99.936% kept HB ILE 68 - HA VAL 73 5.29 +/- 0.42 3.647% * 0.4028% (0.13 0.02 16.81) = 0.028% HB VAL 122 - HA VAL 73 5.79 +/- 1.06 2.942% * 0.4028% (0.13 0.02 0.02) = 0.023% HB3 LYS+ 66 - HA VAL 73 5.94 +/- 0.27 1.741% * 0.1235% (0.04 0.02 0.02) = 0.004% HB VAL 122 - HA LYS+ 110 10.27 +/- 2.06 0.123% * 1.2047% (0.40 0.02 0.02) = 0.003% HB ILE 68 - HA LYS+ 110 11.71 +/- 2.40 0.044% * 1.2047% (0.40 0.02 0.02) = 0.001% HG2 LYS+ 110 - HA VAL 73 9.11 +/- 1.82 0.381% * 0.0972% (0.03 0.02 0.02) = 0.001% HB ILE 100 - HA LYS+ 110 10.16 +/- 2.10 0.103% * 0.3283% (0.11 0.02 0.02) = 0.001% HB ILE 100 - HA VAL 73 8.07 +/- 0.58 0.290% * 0.1098% (0.04 0.02 0.02) = 0.001% HG12 ILE 101 - HB3 SER 49 12.43 +/- 1.21 0.018% * 1.2972% (0.43 0.02 0.02) = 0.000% HG12 ILE 101 - HA VAL 105 13.79 +/- 0.82 0.011% * 2.0517% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LYS+ 110 10.74 +/- 1.03 0.050% * 0.3693% (0.12 0.02 0.02) = 0.000% HG LEU 23 - HB3 SER 49 13.12 +/- 1.29 0.013% * 1.4178% (0.47 0.02 0.02) = 0.000% HG LEU 43 - HB3 SER 49 13.55 +/- 1.03 0.011% * 1.2326% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 110 - HA VAL 105 14.23 +/- 2.20 0.018% * 0.4702% (0.16 0.02 0.02) = 0.000% HG12 ILE 101 - HA LYS+ 110 15.21 +/- 1.86 0.006% * 1.2678% (0.42 0.02 0.02) = 0.000% HB ILE 100 - HA VAL 105 14.01 +/- 0.96 0.013% * 0.5313% (0.18 0.02 0.02) = 0.000% HB3 ARG+ 22 - HA VAL 87 14.66 +/- 1.56 0.009% * 0.7919% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 22 - HA VAL 73 13.59 +/- 1.14 0.016% * 0.4028% (0.13 0.02 0.02) = 0.000% HB ILE 68 - HA VAL 87 14.92 +/- 1.41 0.007% * 0.7919% (0.26 0.02 0.02) = 0.000% HG12 ILE 101 - HA VAL 73 13.68 +/- 0.72 0.012% * 0.4239% (0.14 0.02 0.02) = 0.000% HG LEU 43 - HA VAL 87 15.79 +/- 1.52 0.006% * 0.7919% (0.26 0.02 0.02) = 0.000% HG LEU 23 - HA VAL 105 18.52 +/- 1.81 0.002% * 2.2424% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA VAL 105 16.95 +/- 1.86 0.006% * 0.5977% (0.20 0.02 0.02) = 0.000% HB ILE 68 - HA VAL 105 19.18 +/- 1.01 0.002% * 1.9495% (0.65 0.02 0.02) = 0.000% HB3 ARG+ 22 - HA LYS+ 110 18.49 +/- 2.92 0.002% * 1.2047% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA VAL 73 14.13 +/- 0.76 0.011% * 0.2487% (0.08 0.02 0.02) = 0.000% HG LEU 23 - HA LYS+ 110 18.94 +/- 2.33 0.002% * 1.3857% (0.46 0.02 0.02) = 0.000% HG LEU 23 - HA VAL 73 15.73 +/- 0.87 0.005% * 0.4634% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB3 SER 49 18.38 +/- 0.51 0.002% * 1.2326% (0.41 0.02 0.02) = 0.000% HG LEU 43 - HA VAL 73 15.74 +/- 1.02 0.004% * 0.4028% (0.13 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 105 21.61 +/- 2.68 0.001% * 1.9495% (0.65 0.02 0.02) = 0.000% HB ILE 68 - HB3 SER 49 19.24 +/- 1.33 0.001% * 1.2326% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 22 - HA VAL 105 22.04 +/- 1.57 0.001% * 1.9495% (0.65 0.02 0.02) = 0.000% HG LEU 23 - HA VAL 87 20.08 +/- 1.70 0.001% * 0.9109% (0.30 0.02 0.02) = 0.000% HB ILE 100 - HB3 SER 49 16.13 +/- 0.88 0.004% * 0.3359% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 SER 49 16.84 +/- 1.20 0.003% * 0.3779% (0.13 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 87 19.56 +/- 2.00 0.001% * 0.7919% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA VAL 87 18.64 +/- 1.03 0.002% * 0.4889% (0.16 0.02 0.02) = 0.000% HG LEU 43 - HA VAL 105 25.82 +/- 2.24 0.000% * 1.9495% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA LYS+ 110 21.14 +/- 0.84 0.001% * 0.7438% (0.25 0.02 0.02) = 0.000% HG LEU 43 - HA LYS+ 110 22.74 +/- 1.56 0.000% * 1.2047% (0.40 0.02 0.02) = 0.000% HG12 ILE 101 - HA VAL 87 22.44 +/- 1.64 0.001% * 0.8334% (0.28 0.02 0.02) = 0.000% HB VAL 122 - HB3 SER 49 25.01 +/- 1.86 0.000% * 1.2326% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA VAL 87 19.70 +/- 1.12 0.001% * 0.2428% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 SER 49 23.44 +/- 1.06 0.000% * 0.7610% (0.25 0.02 0.02) = 0.000% HB ILE 100 - HA VAL 87 20.24 +/- 1.64 0.001% * 0.2158% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA VAL 105 28.98 +/- 2.73 0.000% * 1.2036% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 SER 49 24.42 +/- 2.43 0.000% * 0.2973% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 110 - HA VAL 87 24.65 +/- 2.54 0.000% * 0.1910% (0.06 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 409 (0.92, 4.16, 62.64 ppm): 75 chemical-shift based assignments, quality = 0.572, support = 1.19, residual support = 0.998: O QG2 VAL 105 - HA VAL 105 2.45 +/- 0.39 28.591% * 50.8341% (0.75 1.56 1.31) = 75.909% kept O HG3 LYS+ 110 - HA LYS+ 110 2.85 +/- 0.55 14.812% * 30.1682% (0.36 1.93 28.50) = 23.338% O QG1 VAL 105 - HA VAL 105 2.79 +/- 0.42 17.060% * 0.5903% (0.68 0.02 1.31) = 0.526% O QG2 VAL 73 - HA VAL 73 2.64 +/- 0.52 22.889% * 0.0740% (0.09 0.02 30.03) = 0.088% HG12 ILE 68 - HA VAL 73 3.88 +/- 0.85 5.979% * 0.2609% (0.30 0.02 16.81) = 0.081% O QG2 VAL 87 - HA VAL 87 3.04 +/- 0.37 9.754% * 0.0996% (0.12 0.02 22.34) = 0.051% QD1 LEU 67 - HA VAL 73 4.92 +/- 0.31 0.376% * 0.1094% (0.13 0.02 0.02) = 0.002% QG2 VAL 73 - HA LYS+ 110 5.73 +/- 1.34 0.309% * 0.0870% (0.10 0.02 0.02) = 0.001% QG2 VAL 62 - HB3 SER 49 6.56 +/- 0.78 0.088% * 0.1951% (0.23 0.02 0.02) = 0.001% QD1 LEU 17 - HA VAL 87 8.17 +/- 1.32 0.024% * 0.2737% (0.32 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 SER 49 7.41 +/- 0.41 0.032% * 0.1773% (0.21 0.02 0.02) = 0.000% HG12 ILE 68 - HA LYS+ 110 9.49 +/- 2.32 0.015% * 0.3066% (0.35 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA VAL 87 8.53 +/- 0.70 0.015% * 0.2992% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 73 9.64 +/- 1.83 0.011% * 0.2656% (0.31 0.02 0.02) = 0.000% QG1 VAL 105 - HA LYS+ 110 10.40 +/- 1.37 0.006% * 0.2272% (0.26 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 87 11.13 +/- 1.28 0.004% * 0.3550% (0.41 0.02 0.02) = 0.000% QG2 VAL 105 - HA LYS+ 110 11.07 +/- 1.59 0.004% * 0.2505% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 105 14.02 +/- 2.27 0.001% * 0.8111% (0.94 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA VAL 73 11.11 +/- 0.92 0.003% * 0.2224% (0.26 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 SER 49 10.45 +/- 0.47 0.004% * 0.1296% (0.15 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 73 10.44 +/- 0.74 0.004% * 0.0740% (0.09 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 73 13.39 +/- 1.26 0.001% * 0.2638% (0.31 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 110 11.73 +/- 0.98 0.002% * 0.1286% (0.15 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 73 11.56 +/- 0.75 0.002% * 0.0908% (0.11 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 87 12.48 +/- 0.77 0.001% * 0.1473% (0.17 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 SER 49 12.56 +/- 0.60 0.001% * 0.1445% (0.17 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 105 14.53 +/- 1.10 0.001% * 0.2773% (0.32 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 87 12.56 +/- 1.11 0.001% * 0.0996% (0.12 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 105 17.66 +/- 1.00 0.000% * 0.7968% (0.92 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 SER 49 16.60 +/- 0.80 0.000% * 0.5152% (0.60 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 105 15.21 +/- 1.52 0.001% * 0.2260% (0.26 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 49 16.88 +/- 1.72 0.000% * 0.4163% (0.48 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 15.64 +/- 1.49 0.000% * 0.2132% (0.25 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 49 16.54 +/- 1.12 0.000% * 0.3775% (0.44 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 73 14.92 +/- 1.17 0.001% * 0.1933% (0.22 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 87 16.93 +/- 1.36 0.000% * 0.3511% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LYS+ 110 18.22 +/- 3.21 0.000% * 0.1523% (0.18 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 SER 49 15.72 +/- 0.80 0.000% * 0.2137% (0.25 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 73 13.55 +/- 0.97 0.001% * 0.0740% (0.09 0.02 0.02) = 0.000% QG1 VAL 47 - HA LYS+ 110 14.76 +/- 1.50 0.001% * 0.1067% (0.12 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 105 18.14 +/- 1.76 0.000% * 0.3051% (0.35 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 105 18.24 +/- 1.37 0.000% * 0.3342% (0.39 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 49 19.68 +/- 1.69 0.000% * 0.5095% (0.59 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 73 16.53 +/- 0.61 0.000% * 0.2034% (0.24 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 SER 49 18.65 +/- 0.65 0.000% * 0.3973% (0.46 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 15.12 +/- 0.75 0.000% * 0.0999% (0.12 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 87 15.14 +/- 0.79 0.000% * 0.0893% (0.10 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 87 16.35 +/- 0.92 0.000% * 0.0996% (0.12 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 87 17.23 +/- 1.38 0.000% * 0.1222% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 105 24.25 +/- 4.40 0.000% * 0.3957% (0.46 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA LYS+ 110 19.66 +/- 1.86 0.000% * 0.2613% (0.30 0.02 0.02) = 0.000% QG2 VAL 80 - HA LYS+ 110 20.20 +/- 1.52 0.000% * 0.3101% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 73 18.19 +/- 2.24 0.000% * 0.1296% (0.15 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 15.81 +/- 0.72 0.000% * 0.0664% (0.08 0.02 0.02) = 0.000% QG2 VAL 40 - HA LYS+ 110 16.60 +/- 1.08 0.000% * 0.0870% (0.10 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 105 20.48 +/- 1.75 0.000% * 0.2260% (0.26 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 105 25.13 +/- 1.77 0.000% * 0.8057% (0.93 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 SER 49 19.35 +/- 1.56 0.000% * 0.1445% (0.17 0.02 0.02) = 0.000% QG2 VAL 62 - HA LYS+ 110 18.60 +/- 1.02 0.000% * 0.1174% (0.14 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 105 20.57 +/- 1.00 0.000% * 0.2027% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 49 24.81 +/- 2.74 0.000% * 0.5187% (0.60 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 87 20.46 +/- 1.13 0.000% * 0.1344% (0.16 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 49 21.20 +/- 1.02 0.000% * 0.1445% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 87 25.15 +/- 2.28 0.000% * 0.3574% (0.41 0.02 0.02) = 0.000% QD1 LEU 17 - HA LYS+ 110 23.37 +/- 1.88 0.000% * 0.2391% (0.28 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 110 20.26 +/- 1.92 0.000% * 0.0870% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 SER 49 26.23 +/- 1.72 0.000% * 0.4342% (0.50 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 105 27.94 +/- 1.01 0.000% * 0.6213% (0.72 0.02 0.02) = 0.000% QG2 ILE 29 - HA LYS+ 110 20.24 +/- 1.95 0.000% * 0.0780% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 SER 49 26.89 +/- 5.05 0.000% * 0.2530% (0.29 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA VAL 105 29.58 +/- 1.45 0.000% * 0.6790% (0.79 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 87 26.61 +/- 2.11 0.000% * 0.2601% (0.30 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 87 27.19 +/- 2.06 0.000% * 0.2868% (0.33 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 105 26.42 +/- 1.44 0.000% * 0.2260% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 87 31.09 +/- 3.35 0.000% * 0.1744% (0.20 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.92, 3.26, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 413 (0.92, 3.19, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 419 (0.92, 0.92, 21.24 ppm): 4 diagonal assignments: HG3 LYS+ 110 - HG3 LYS+ 110 (0.87) kept QG2 VAL 105 - QG2 VAL 105 (0.35) 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 = 0.774, support = 1.3, residual support = 8.95: O T QG2 VAL 13 - HA VAL 13 2.62 +/- 0.44 54.934% * 95.1915% (0.78 1.31 9.01) = 99.358% kept O QG1 VAL 13 - HA VAL 13 2.76 +/- 0.43 44.988% * 0.7498% (0.40 0.02 9.01) = 0.641% T QD1 LEU 90 - HA VAL 13 8.73 +/- 1.91 0.071% * 0.9343% (0.50 0.02 0.02) = 0.001% T QG1 VAL 94 - HA VAL 13 11.62 +/- 0.49 0.006% * 0.3841% (0.21 0.02 0.02) = 0.000% QD1 ILE 29 - HA VAL 13 17.85 +/- 0.90 0.000% * 0.7498% (0.40 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 13 27.04 +/- 0.56 0.000% * 0.8721% (0.47 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA VAL 13 42.59 +/- 4.58 0.000% * 1.1185% (0.60 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 425 (0.73, 4.19, 62.61 ppm): 28 chemical-shift based assignments, quality = 0.378, support = 2.97, residual support = 16.8: QD1 ILE 68 - HA VAL 73 2.19 +/- 0.53 75.024% * 88.4607% (0.38 2.97 16.81) = 99.805% kept QG2 ILE 48 - HB3 SER 49 2.79 +/- 0.38 22.014% * 0.5251% (0.33 0.02 53.02) = 0.174% HG LEU 74 - HA VAL 73 4.57 +/- 0.96 2.819% * 0.4811% (0.31 0.02 14.56) = 0.020% HG3 LYS+ 66 - HA VAL 73 7.41 +/- 0.95 0.078% * 0.4591% (0.29 0.02 0.02) = 0.001% QG2 ILE 101 - HA VAL 105 9.21 +/- 0.70 0.016% * 0.4840% (0.31 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 SER 49 10.35 +/- 0.66 0.008% * 0.4359% (0.28 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 73 11.07 +/- 0.86 0.005% * 0.5994% (0.38 0.02 0.02) = 0.000% QG1 VAL 40 - HB3 SER 49 13.54 +/- 1.18 0.002% * 0.7619% (0.48 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 87 9.33 +/- 1.13 0.019% * 0.0486% (0.03 0.02 1.35) = 0.000% QD1 ILE 68 - HA VAL 105 14.86 +/- 1.15 0.001% * 0.8403% (0.53 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 73 13.06 +/- 0.63 0.002% * 0.3430% (0.22 0.02 0.02) = 0.000% QD1 ILE 68 - HB3 SER 49 16.27 +/- 1.40 0.001% * 0.7568% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA VAL 105 16.29 +/- 2.03 0.001% * 0.6479% (0.41 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 87 13.18 +/- 1.72 0.003% * 0.1571% (0.10 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 73 12.63 +/- 1.21 0.002% * 0.1854% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 SER 49 15.63 +/- 1.40 0.001% * 0.5836% (0.37 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 105 16.44 +/- 1.85 0.001% * 0.5830% (0.37 0.02 0.02) = 0.000% QD1 ILE 68 - HA VAL 87 14.23 +/- 1.09 0.001% * 0.1560% (0.10 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 73 16.33 +/- 1.28 0.001% * 0.4131% (0.26 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 87 14.31 +/- 1.23 0.001% * 0.1260% (0.08 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 105 21.48 +/- 1.92 0.000% * 0.8459% (0.54 0.02 0.02) = 0.000% QG2 THR 96 - HB3 SER 49 17.59 +/- 0.71 0.000% * 0.2357% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 105 23.24 +/- 1.66 0.000% * 0.6789% (0.43 0.02 0.02) = 0.000% HG LEU 74 - HB3 SER 49 22.59 +/- 1.23 0.000% * 0.6114% (0.39 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 105 21.77 +/- 1.23 0.000% * 0.2617% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA VAL 87 20.63 +/- 1.51 0.000% * 0.1203% (0.08 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 87 22.06 +/- 1.27 0.000% * 0.1082% (0.07 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 87 21.47 +/- 1.19 0.000% * 0.0899% (0.06 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.55, 4.19, 62.60 ppm): 4 chemical-shift based assignments, quality = 0.259, support = 0.0149, residual support = 0.0149: T QD1 ILE 101 - HB3 SER 49 9.02 +/- 0.58 72.398% * 34.7599% (0.35 0.02 0.02) = 74.660% kept QD1 ILE 101 - HA VAL 105 11.56 +/- 0.65 17.865% * 34.9675% (0.35 0.02 0.02) = 18.533% QD1 ILE 101 - HA VAL 73 12.87 +/- 0.71 9.060% * 24.9287% (0.25 0.02 0.02) = 6.700% QD1 ILE 101 - HA VAL 87 19.82 +/- 1.07 0.678% * 5.3439% (0.05 0.02 0.02) = 0.108% Distance limit 5.50 A violated in 20 structures by 3.52 A, eliminated. Peak unassigned. Peak 439 (8.23, 0.92, 20.86 ppm): 22 chemical-shift based assignments, quality = 0.0593, support = 0.0113, residual support = 0.0113: HN VAL 94 - QG2 VAL 87 7.44 +/- 1.41 67.956% * 2.7311% (0.11 0.02 0.02) = 56.390% kept HN VAL 105 - HG3 LYS+ 110 13.14 +/- 2.54 7.277% * 5.7988% (0.22 0.02 0.02) = 12.821% HN LEU 67 - HG3 LYS+ 110 13.22 +/- 1.87 3.998% * 8.5742% (0.33 0.02 0.02) = 10.417% HN LYS+ 81 - QG2 VAL 87 12.15 +/- 1.28 4.420% * 3.7862% (0.15 0.02 0.02) = 5.084% HN THR 106 - HG3 LYS+ 110 13.19 +/- 2.04 4.379% * 3.2612% (0.13 0.02 0.02) = 4.339% HN LEU 67 - QG2 VAL 87 13.10 +/- 0.79 2.661% * 3.7862% (0.15 0.02 0.02) = 3.061% HN ASP- 115 - HG3 LYS+ 110 14.13 +/- 2.13 2.426% * 2.6582% (0.10 0.02 0.02) = 1.959% HN GLU- 12 - QG2 VAL 87 14.03 +/- 2.21 1.803% * 3.3805% (0.13 0.02 0.02) = 1.852% HN ALA 11 - QG2 VAL 87 12.79 +/- 1.75 3.036% * 1.8927% (0.07 0.02 0.02) = 1.746% HN GLY 58 - HG3 LYS+ 110 21.85 +/- 2.74 0.202% * 9.2266% (0.36 0.02 0.02) = 0.566% HN GLU- 45 - QG2 VAL 87 15.47 +/- 1.27 0.917% * 1.5845% (0.06 0.02 0.02) = 0.442% HN SER 49 - HG3 LYS+ 110 23.09 +/- 2.67 0.137% * 9.5606% (0.37 0.02 0.02) = 0.399% HN SER 49 - QG2 VAL 87 18.61 +/- 1.01 0.281% * 4.2217% (0.16 0.02 0.02) = 0.361% HN LYS+ 81 - HG3 LYS+ 110 25.28 +/- 1.70 0.054% * 8.5742% (0.33 0.02 0.02) = 0.140% HN GLY 58 - QG2 VAL 87 21.79 +/- 1.19 0.113% * 4.0743% (0.16 0.02 0.02) = 0.140% HN GLU- 45 - HG3 LYS+ 110 23.78 +/- 2.52 0.108% * 3.5882% (0.14 0.02 0.02) = 0.118% HN VAL 94 - HG3 LYS+ 110 28.23 +/- 3.00 0.030% * 6.1848% (0.24 0.02 0.02) = 0.055% HN VAL 105 - QG2 VAL 87 24.90 +/- 1.12 0.054% * 2.5606% (0.10 0.02 0.02) = 0.042% HN ASP- 115 - QG2 VAL 87 22.96 +/- 1.77 0.106% * 1.1738% (0.05 0.02 0.02) = 0.038% HN THR 106 - QG2 VAL 87 26.84 +/- 1.60 0.032% * 1.4401% (0.06 0.02 0.02) = 0.014% HN GLU- 12 - HG3 LYS+ 110 38.39 +/- 2.64 0.004% * 7.6555% (0.29 0.02 0.02) = 0.010% HN ALA 11 - HG3 LYS+ 110 37.95 +/- 2.73 0.005% * 4.2863% (0.17 0.02 0.02) = 0.006% Distance limit 4.76 A violated in 20 structures by 2.68 A, eliminated. Peak unassigned. Peak 440 (4.80, 0.91, 20.89 ppm): 6 chemical-shift based assignments, quality = 0.0914, support = 0.0104, residual support = 0.0104: HA ASN 15 - QG2 VAL 87 11.00 +/- 1.64 62.342% * 13.0615% (0.18 0.02 0.02) = 52.015% kept HA LEU 23 - QG2 VAL 87 13.86 +/- 1.14 17.673% * 20.6904% (0.28 0.02 0.02) = 23.358% HA LEU 23 - HG3 LYS+ 110 16.69 +/- 3.21 11.145% * 26.2317% (0.35 0.02 0.02) = 18.674% HB THR 39 - QG2 VAL 87 15.48 +/- 1.22 8.325% * 10.3433% (0.14 0.02 0.02) = 5.501% HB THR 39 - HG3 LYS+ 110 26.18 +/- 2.36 0.417% * 13.1134% (0.18 0.02 0.02) = 0.349% HA ASN 15 - HG3 LYS+ 110 32.94 +/- 2.79 0.097% * 16.5597% (0.22 0.02 0.02) = 0.103% Distance limit 5.22 A violated in 20 structures by 5.78 A, eliminated. Peak unassigned. Peak 442 (4.13, 0.92, 21.03 ppm): 20 chemical-shift based assignments, quality = 0.827, support = 1.93, residual support = 28.4: O T HA LYS+ 110 - HG3 LYS+ 110 2.85 +/- 0.55 56.566% * 91.0423% (0.83 1.93 28.50) = 99.773% kept O T HA VAL 87 - QG2 VAL 87 3.04 +/- 0.37 35.243% * 0.2322% (0.20 0.02 22.34) = 0.159% HB2 SER 88 - QG2 VAL 87 4.28 +/- 0.74 8.141% * 0.4325% (0.38 0.02 14.58) = 0.068% HA2 GLY 71 - HG3 LYS+ 110 11.75 +/- 2.59 0.016% * 0.9254% (0.81 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 87 11.85 +/- 1.40 0.010% * 0.5076% (0.45 0.02 0.02) = 0.000% HB THR 106 - HG3 LYS+ 110 13.26 +/- 1.92 0.015% * 0.1457% (0.13 0.02 0.02) = 0.000% HD2 PRO 59 - HG3 LYS+ 110 18.43 +/- 2.78 0.001% * 0.9357% (0.82 0.02 0.02) = 0.000% T HA VAL 105 - HG3 LYS+ 110 14.02 +/- 2.27 0.005% * 0.1457% (0.13 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 87 18.47 +/- 1.15 0.001% * 0.4780% (0.42 0.02 0.02) = 0.000% HA ARG+ 53 - HG3 LYS+ 110 22.08 +/- 2.97 0.000% * 0.8715% (0.77 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 87 19.78 +/- 1.43 0.000% * 0.5132% (0.45 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 87 16.95 +/- 1.01 0.001% * 0.1598% (0.14 0.02 0.02) = 0.000% T HA LYS+ 110 - QG2 VAL 87 20.26 +/- 1.92 0.000% * 0.5167% (0.45 0.02 0.02) = 0.000% T HB3 SER 49 - QG2 VAL 87 21.20 +/- 1.02 0.000% * 0.5068% (0.45 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 LYS+ 110 24.81 +/- 2.74 0.000% * 0.9240% (0.81 0.02 0.02) = 0.000% HB2 SER 88 - HG3 LYS+ 110 27.29 +/- 3.08 0.000% * 0.7886% (0.69 0.02 0.02) = 0.000% T HA VAL 87 - HG3 LYS+ 110 25.15 +/- 2.28 0.000% * 0.4233% (0.37 0.02 0.02) = 0.000% HA THR 46 - HG3 LYS+ 110 24.78 +/- 2.61 0.000% * 0.2914% (0.26 0.02 0.02) = 0.000% T HA VAL 105 - QG2 VAL 87 26.42 +/- 1.44 0.000% * 0.0799% (0.07 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 87 27.93 +/- 1.70 0.000% * 0.0799% (0.07 0.02 0.02) = 0.000% Distance limit 4.07 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 = 1.31, residual support = 9.01: O T HA VAL 13 - QG2 VAL 13 2.62 +/- 0.44 99.972% * 97.5639% (0.73 1.31 9.01) = 100.000% kept HB THR 95 - QG2 VAL 13 12.50 +/- 1.01 0.020% * 0.6938% (0.34 0.02 0.02) = 0.000% HA THR 38 - QG2 VAL 13 15.54 +/- 1.25 0.005% * 1.0011% (0.49 0.02 0.02) = 0.000% HB3 SER 85 - QG2 VAL 13 17.36 +/- 1.48 0.002% * 0.4776% (0.23 0.02 0.02) = 0.000% HB3 SER 49 - QG2 VAL 13 23.43 +/- 0.93 0.000% * 0.2636% (0.13 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 518 (8.47, 4.31, 61.93 ppm): 18 chemical-shift based assignments, quality = 0.474, support = 1.17, residual support = 3.7: O HN GLU- 107 - HA THR 106 2.17 +/- 0.04 65.586% * 88.3573% (0.47 1.17 3.70) = 99.912% kept HN GLU- 18 - HA VAL 94 2.43 +/- 0.10 34.301% * 0.1473% (0.05 0.02 39.00) = 0.087% HN GLY 92 - HA VAL 94 6.33 +/- 0.11 0.107% * 0.2511% (0.08 0.02 0.02) = 0.000% HN LYS+ 113 - HA THR 106 14.26 +/- 2.43 0.002% * 1.0436% (0.33 0.02 0.02) = 0.000% HN GLU- 18 - HA ILE 29 13.51 +/- 0.49 0.001% * 0.7859% (0.25 0.02 0.02) = 0.000% HN GLY 92 - HA ILE 29 17.70 +/- 0.48 0.000% * 1.3397% (0.42 0.02 0.02) = 0.000% HN LEU 74 - HA THR 106 18.50 +/- 1.18 0.000% * 0.8602% (0.27 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 94 14.63 +/- 1.83 0.001% * 0.0977% (0.03 0.02 0.02) = 0.000% HN LEU 74 - HA ILE 29 21.06 +/- 0.89 0.000% * 0.7859% (0.25 0.02 0.02) = 0.000% HN GLU- 107 - HA ILE 29 26.65 +/- 1.85 0.000% * 1.3759% (0.43 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 94 19.58 +/- 0.75 0.000% * 0.1473% (0.05 0.02 0.02) = 0.000% HN LYS+ 113 - HA ILE 29 26.91 +/- 1.38 0.000% * 0.9536% (0.30 0.02 0.02) = 0.000% HN GLU- 10 - HA ILE 29 24.93 +/- 1.84 0.000% * 0.5210% (0.16 0.02 0.02) = 0.000% HN GLU- 18 - HA THR 106 33.77 +/- 1.04 0.000% * 0.8602% (0.27 0.02 0.02) = 0.000% HN GLY 92 - HA THR 106 38.44 +/- 1.17 0.000% * 1.4663% (0.46 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 94 27.46 +/- 1.03 0.000% * 0.1787% (0.06 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 94 31.84 +/- 1.67 0.000% * 0.2579% (0.08 0.02 0.02) = 0.000% HN GLU- 10 - HA THR 106 46.03 +/- 1.78 0.000% * 0.5702% (0.18 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 519 (8.25, 4.31, 61.89 ppm): 18 chemical-shift based assignments, quality = 0.419, support = 3.17, residual support = 20.4: O HN THR 106 - HA THR 106 2.91 +/- 0.04 99.928% * 92.2835% (0.42 3.17 20.37) = 100.000% kept HN SER 49 - HA ILE 29 10.99 +/- 0.63 0.036% * 0.3192% (0.23 0.02 0.02) = 0.000% HN ASP- 115 - HA THR 106 16.14 +/- 3.81 0.012% * 0.5671% (0.41 0.02 0.02) = 0.000% HN GLY 58 - HA ILE 29 13.53 +/- 1.12 0.012% * 0.4396% (0.32 0.02 0.02) = 0.000% HN GLN 16 - HA ILE 29 17.02 +/- 0.31 0.002% * 0.5639% (0.41 0.02 0.02) = 0.000% HN LEU 67 - HA ILE 29 18.10 +/- 0.86 0.002% * 0.5334% (0.38 0.02 0.02) = 0.000% HN LEU 67 - HA THR 106 18.27 +/- 1.26 0.002% * 0.4036% (0.29 0.02 0.02) = 0.000% HN GLY 58 - HA THR 106 18.05 +/- 1.36 0.002% * 0.3327% (0.24 0.02 0.02) = 0.000% HN GLU- 12 - HA ILE 29 21.18 +/- 0.82 0.001% * 0.6218% (0.45 0.02 0.02) = 0.000% HN LYS+ 81 - HA ILE 29 22.46 +/- 1.23 0.001% * 0.5334% (0.38 0.02 0.02) = 0.000% HN ASN 89 - HA ILE 29 19.85 +/- 1.14 0.001% * 0.1936% (0.14 0.02 0.02) = 0.000% HN SER 49 - HA THR 106 21.54 +/- 1.08 0.001% * 0.2416% (0.17 0.02 0.02) = 0.000% HN THR 106 - HA ILE 29 26.25 +/- 1.50 0.000% * 0.7697% (0.55 0.02 0.02) = 0.000% HN ASP- 115 - HA ILE 29 29.52 +/- 2.84 0.000% * 0.7494% (0.54 0.02 0.02) = 0.000% HN LYS+ 81 - HA THR 106 30.54 +/- 1.96 0.000% * 0.4036% (0.29 0.02 0.02) = 0.000% HN GLN 16 - HA THR 106 39.72 +/- 1.11 0.000% * 0.4267% (0.31 0.02 0.02) = 0.000% HN ASN 89 - HA THR 106 35.17 +/- 1.59 0.000% * 0.1465% (0.11 0.02 0.02) = 0.000% HN GLU- 12 - HA THR 106 43.19 +/- 1.26 0.000% * 0.4705% (0.34 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.07, 0.84, 20.68 ppm): 5 chemical-shift based assignments, quality = 0.205, support = 1.22, residual support = 4.27: HN ASN 15 - QG2 VAL 13 3.13 +/- 0.82 99.999% * 92.9558% (0.21 1.22 4.27) = 100.000% kept HN CYS 121 - QG2 VAL 13 29.61 +/- 1.64 0.000% * 2.1717% (0.29 0.02 0.02) = 0.000% HN MET 118 - QG2 VAL 13 33.83 +/- 3.00 0.000% * 2.0047% (0.27 0.02 0.02) = 0.000% HN LYS+ 110 - QG2 VAL 13 32.93 +/- 1.81 0.000% * 2.1717% (0.29 0.02 0.02) = 0.000% HN VAL 122 - QG2 VAL 13 29.17 +/- 1.50 0.000% * 0.6961% (0.09 0.02 0.02) = 0.000% Distance limit 4.71 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 = 0.05, support = 0.0122, residual support = 0.0122: HN VAL 87 - QG2 VAL 125 16.79 +/- 4.55 55.913% * 16.4710% (0.08 0.02 0.02) = 61.081% kept HN LYS+ 63 - QG2 VAL 125 19.09 +/- 3.03 29.128% * 8.7044% (0.04 0.02 0.02) = 16.816% HN THR 46 - QG2 VAL 125 21.92 +/- 2.46 7.742% * 15.2385% (0.08 0.02 0.02) = 7.825% HN ALA 93 - QG2 VAL 125 24.99 +/- 4.10 3.752% * 30.6866% (0.15 0.02 0.02) = 7.636% HN LYS+ 55 - QG2 VAL 125 26.33 +/- 1.52 3.465% * 28.8995% (0.14 0.02 0.02) = 6.642% Distance limit 4.92 A violated in 20 structures by 11.87 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): 15 chemical-shift based assignments, quality = 0.0439, support = 0.0108, residual support = 0.0108: HA GLU- 109 - HA THR 106 8.97 +/- 1.40 66.193% * 2.7403% (0.08 0.02 0.02) = 54.091% kept T HB3 SER 49 - HA ILE 29 13.27 +/- 0.52 7.106% * 12.8551% (0.38 0.02 0.02) = 27.240% T HA GLU- 12 - HA VAL 94 11.13 +/- 1.10 21.587% * 1.3801% (0.04 0.02 0.02) = 8.884% HA VAL 73 - HA THR 106 17.74 +/- 1.04 1.294% * 8.6449% (0.26 0.02 0.02) = 3.335% T HB3 SER 49 - HA THR 106 21.89 +/- 1.40 0.386% * 13.6466% (0.40 0.02 0.02) = 1.570% HA GLU- 12 - HA ILE 29 19.49 +/- 0.59 0.688% * 6.2791% (0.19 0.02 0.02) = 1.288% HA VAL 73 - HA ILE 29 21.25 +/- 0.87 0.442% * 8.1435% (0.24 0.02 0.02) = 1.074% HA ASP- 82 - HA VAL 94 18.71 +/- 1.33 0.894% * 3.0715% (0.09 0.02 0.02) = 0.819% HA ASP- 82 - HA ILE 29 25.22 +/- 1.11 0.153% * 13.9743% (0.41 0.02 0.02) = 0.638% T HB3 SER 49 - HA VAL 94 21.34 +/- 0.35 0.393% * 2.8255% (0.08 0.02 0.02) = 0.331% HA VAL 73 - HA VAL 94 20.14 +/- 0.67 0.583% * 1.7899% (0.05 0.02 0.02) = 0.311% HA ASP- 82 - HA THR 106 29.81 +/- 2.28 0.064% * 14.8347% (0.44 0.02 0.02) = 0.285% HA GLU- 109 - HA ILE 29 26.06 +/- 3.09 0.140% * 2.5814% (0.08 0.02 0.02) = 0.108% T HA GLU- 12 - HA THR 106 41.79 +/- 1.66 0.007% * 6.6657% (0.20 0.02 0.02) = 0.014% HA GLU- 109 - HA VAL 94 29.12 +/- 2.75 0.071% * 0.5674% (0.02 0.02 0.02) = 0.012% Distance limit 4.25 A violated in 20 structures by 4.73 A, eliminated. Peak unassigned. Peak 527 (3.86, 0.91, 20.58 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA2 GLY 114 - QG2 VAL 125 11.41 +/- 3.84 40.912% * 13.0580% (0.06 0.02 0.02) = 47.454% HB3 SER 77 - QG2 VAL 125 12.47 +/- 3.11 20.136% * 13.0580% (0.06 0.02 0.02) = 23.355% HB2 SER 85 - QG2 VAL 125 16.00 +/- 4.73 12.525% * 12.9713% (0.05 0.02 0.02) = 14.431% HD2 PRO 86 - QG2 VAL 125 16.02 +/- 4.52 11.515% * 5.3803% (0.02 0.02 0.02) = 5.503% HD2 PRO 116 - QG2 VAL 125 14.60 +/- 3.91 5.376% * 6.3702% (0.03 0.02 0.02) = 3.042% HB3 SER 88 - QG2 VAL 125 20.28 +/- 5.19 2.449% * 12.8280% (0.05 0.02 0.02) = 2.791% HA LYS+ 117 - QG2 VAL 125 15.22 +/- 3.90 6.016% * 4.4641% (0.02 0.02 0.02) = 2.386% HA GLU- 45 - QG2 VAL 125 21.57 +/- 2.85 0.578% * 12.0809% (0.05 0.02 0.02) = 0.620% HB3 SER 27 - QG2 VAL 125 26.56 +/- 1.41 0.213% * 12.3799% (0.05 0.02 0.02) = 0.234% HD3 PRO 35 - QG2 VAL 125 25.26 +/- 4.04 0.279% * 7.4093% (0.03 0.02 0.02) = 0.184% Peak unassigned. Peak 528 (2.11, 0.91, 20.59 ppm): 16 chemical-shift based assignments, quality = 0.0203, support = 1.0, residual support = 0.999: O HB VAL 125 - QG2 VAL 125 2.13 +/- 0.01 97.801% * 63.2251% (0.02 1.00 1.00) = 99.969% kept HD3 LYS+ 110 - QG2 VAL 125 12.24 +/- 4.07 2.116% * 0.8108% (0.01 0.02 0.02) = 0.028% HG2 PRO 112 - QG2 VAL 125 8.84 +/- 0.86 0.023% * 3.5359% (0.06 0.02 0.02) = 0.001% HB2 LYS+ 110 - QG2 VAL 125 12.21 +/- 3.12 0.039% * 1.0216% (0.02 0.02 0.02) = 0.001% T HB3 GLU- 75 - QG2 VAL 125 10.34 +/- 0.92 0.009% * 3.9010% (0.06 0.02 0.02) = 0.001% HG3 GLU- 64 - QG2 VAL 125 17.55 +/- 3.04 0.002% * 3.5612% (0.06 0.02 0.02) = 0.000% HG2 GLU- 64 - QG2 VAL 125 17.05 +/- 3.13 0.003% * 2.0463% (0.03 0.02 0.02) = 0.000% HB2 MET 118 - QG2 VAL 125 13.76 +/- 2.33 0.003% * 1.8368% (0.03 0.02 0.02) = 0.000% HB VAL 65 - QG2 VAL 125 16.08 +/- 2.85 0.002% * 2.6503% (0.04 0.02 0.02) = 0.000% HB VAL 87 - QG2 VAL 125 18.46 +/- 4.59 0.001% * 4.0158% (0.06 0.02 0.02) = 0.000% HB3 LEU 43 - QG2 VAL 125 20.09 +/- 3.11 0.000% * 4.0158% (0.06 0.02 0.02) = 0.000% HB VAL 105 - QG2 VAL 125 20.53 +/- 3.23 0.000% * 3.2806% (0.05 0.02 0.02) = 0.000% HG2 GLU- 45 - QG2 VAL 125 22.27 +/- 3.21 0.000% * 2.4849% (0.04 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 VAL 125 25.46 +/- 4.38 0.000% * 1.4589% (0.02 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 125 22.43 +/- 2.11 0.000% * 0.8905% (0.01 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 125 24.45 +/- 1.80 0.000% * 1.2645% (0.02 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 529 (1.87, 4.27, 61.86 ppm): 27 chemical-shift based assignments, quality = 0.603, support = 4.0, residual support = 69.9: O HB VAL 94 - HA VAL 94 2.59 +/- 0.25 88.905% * 95.9024% (0.60 4.00 69.95) = 99.982% kept HG2 GLU- 18 - HA VAL 94 3.92 +/- 0.50 10.495% * 0.1378% (0.17 0.02 39.00) = 0.017% HB2 PRO 104 - HA THR 106 7.07 +/- 0.76 0.369% * 0.2153% (0.27 0.02 0.02) = 0.001% HB3 GLN 16 - HA VAL 94 8.03 +/- 0.20 0.114% * 0.1378% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA SER 49 8.54 +/- 0.95 0.096% * 0.0976% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA THR 106 14.74 +/- 1.71 0.006% * 0.1885% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA THR 106 14.92 +/- 1.51 0.004% * 0.0830% (0.10 0.02 0.02) = 0.000% HB2 PRO 104 - HA SER 49 16.65 +/- 1.32 0.002% * 0.1115% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA THR 106 20.42 +/- 3.66 0.001% * 0.2287% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA SER 49 14.47 +/- 1.09 0.004% * 0.0430% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 106 16.29 +/- 1.61 0.002% * 0.0678% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA VAL 94 20.19 +/- 1.06 0.000% * 0.3353% (0.42 0.02 0.02) = 0.000% HB VAL 94 - HA SER 49 19.05 +/- 0.44 0.001% * 0.1496% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA VAL 94 22.29 +/- 1.52 0.000% * 0.3130% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA THR 106 21.77 +/- 1.13 0.000% * 0.2019% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA VAL 94 20.43 +/- 0.77 0.000% * 0.1378% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA VAL 94 27.33 +/- 3.46 0.000% * 0.3797% (0.48 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 94 23.32 +/- 0.84 0.000% * 0.1126% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA SER 49 24.12 +/- 1.16 0.000% * 0.1046% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA SER 49 25.19 +/- 1.78 0.000% * 0.1184% (0.15 0.02 0.02) = 0.000% HG2 GLU- 18 - HA SER 49 20.89 +/- 0.66 0.000% * 0.0430% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 49 20.70 +/- 1.30 0.000% * 0.0351% (0.04 0.02 0.02) = 0.000% HB2 PRO 104 - HA VAL 94 32.06 +/- 0.76 0.000% * 0.3576% (0.45 0.02 0.02) = 0.000% HB VAL 94 - HA THR 106 31.94 +/- 1.28 0.000% * 0.2888% (0.36 0.02 0.02) = 0.000% HB3 GLN 16 - HA SER 49 25.39 +/- 0.37 0.000% * 0.0430% (0.05 0.02 0.02) = 0.000% HG2 GLU- 18 - HA THR 106 35.01 +/- 1.08 0.000% * 0.0830% (0.10 0.02 0.02) = 0.000% HB3 GLN 16 - HA THR 106 39.17 +/- 1.04 0.000% * 0.0830% (0.10 0.02 0.02) = 0.000% Distance limit 5.21 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 = 2.4, residual support = 20.4: O T QG2 THR 106 - HA THR 106 2.55 +/- 0.24 99.969% * 95.9117% (0.43 2.40 20.37) = 100.000% kept HB2 LEU 43 - HA ILE 29 13.30 +/- 1.27 0.010% * 0.4461% (0.24 0.02 0.02) = 0.000% HG3 PRO 59 - HA THR 106 14.18 +/- 1.30 0.006% * 0.5469% (0.29 0.02 0.02) = 0.000% HG3 PRO 59 - HA ILE 29 14.21 +/- 1.68 0.005% * 0.3327% (0.18 0.02 0.02) = 0.000% QB ALA 33 - HA ILE 29 12.27 +/- 0.09 0.009% * 0.0794% (0.04 0.02 0.02) = 0.000% HB2 LEU 74 - HA THR 106 20.91 +/- 1.68 0.000% * 0.8287% (0.44 0.02 0.02) = 0.000% HB2 LEU 74 - HA ILE 29 21.30 +/- 0.94 0.000% * 0.5041% (0.27 0.02 0.02) = 0.000% T QG2 THR 106 - HA ILE 29 23.97 +/- 1.57 0.000% * 0.4865% (0.26 0.02 0.02) = 0.000% HB2 LEU 43 - HA THR 106 26.79 +/- 1.30 0.000% * 0.7334% (0.39 0.02 0.02) = 0.000% QB ALA 33 - HA THR 106 31.01 +/- 0.85 0.000% * 0.1304% (0.07 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 533 (0.94, 4.31, 61.90 ppm): 33 chemical-shift based assignments, quality = 0.466, support = 4.14, residual support = 67.7: O QG2 ILE 29 - HA ILE 29 3.01 +/- 0.12 71.924% * 91.8624% (0.47 4.15 67.76) = 99.876% kept QG1 VAL 105 - HA THR 106 4.31 +/- 0.66 11.458% * 0.4044% (0.43 0.02 2.84) = 0.070% QG2 VAL 105 - HA THR 106 4.68 +/- 0.66 7.235% * 0.3800% (0.40 0.02 2.84) = 0.042% QD1 LEU 17 - HA VAL 94 4.72 +/- 1.07 8.776% * 0.0810% (0.09 0.02 0.17) = 0.011% QG2 VAL 99 - HA ILE 29 8.06 +/- 0.51 0.210% * 0.2599% (0.27 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 94 8.11 +/- 0.49 0.203% * 0.0810% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA THR 106 11.71 +/- 1.55 0.036% * 0.2305% (0.24 0.02 0.02) = 0.000% QD1 LEU 17 - HA ILE 29 13.34 +/- 1.08 0.010% * 0.4430% (0.47 0.02 0.02) = 0.000% QG2 VAL 62 - HA ILE 29 13.56 +/- 0.83 0.009% * 0.4842% (0.51 0.02 0.02) = 0.000% QG2 VAL 73 - HA THR 106 13.48 +/- 1.04 0.011% * 0.4044% (0.43 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 94 10.20 +/- 0.32 0.049% * 0.0475% (0.05 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 94 10.53 +/- 1.16 0.050% * 0.0371% (0.04 0.02 0.02) = 0.000% QG2 VAL 80 - HA ILE 29 15.60 +/- 1.35 0.004% * 0.2031% (0.21 0.02 0.02) = 0.000% HG12 ILE 68 - HA THR 106 16.69 +/- 1.11 0.003% * 0.2657% (0.28 0.02 0.02) = 0.000% QG2 VAL 62 - HA THR 106 18.51 +/- 1.57 0.002% * 0.4295% (0.45 0.02 0.02) = 0.000% QG2 VAL 99 - HA THR 106 17.13 +/- 1.11 0.002% * 0.2305% (0.24 0.02 0.02) = 0.000% QG1 VAL 105 - HA ILE 29 19.53 +/- 1.87 0.001% * 0.4560% (0.48 0.02 0.02) = 0.000% QG2 VAL 73 - HA ILE 29 19.41 +/- 1.29 0.001% * 0.4560% (0.48 0.02 0.02) = 0.000% HG12 ILE 68 - HA ILE 29 18.09 +/- 1.19 0.002% * 0.2996% (0.32 0.02 0.02) = 0.000% QG2 VAL 105 - HA ILE 29 19.86 +/- 1.94 0.001% * 0.4285% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA VAL 94 15.29 +/- 1.59 0.005% * 0.0754% (0.08 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 94 16.51 +/- 0.89 0.003% * 0.0885% (0.09 0.02 0.02) = 0.000% QG2 ILE 29 - HA THR 106 21.80 +/- 0.87 0.001% * 0.3929% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA ILE 29 22.44 +/- 1.97 0.001% * 0.4126% (0.43 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 94 19.05 +/- 0.94 0.001% * 0.0833% (0.09 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 94 18.38 +/- 0.68 0.001% * 0.0548% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA ILE 29 25.41 +/- 3.19 0.000% * 0.2599% (0.27 0.02 0.02) = 0.000% QG2 VAL 80 - HA THR 106 24.70 +/- 1.58 0.000% * 0.1801% (0.19 0.02 0.02) = 0.000% QD1 LEU 17 - HA THR 106 28.07 +/- 0.82 0.000% * 0.3929% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA THR 106 28.30 +/- 1.18 0.000% * 0.3660% (0.39 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 94 25.20 +/- 1.74 0.000% * 0.0833% (0.09 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 94 25.70 +/- 1.54 0.000% * 0.0783% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 94 27.37 +/- 2.83 0.000% * 0.0475% (0.05 0.02 0.02) = 0.000% Distance limit 4.30 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 = 10.0: O HN GLY 30 - HA ILE 29 2.24 +/- 0.07 99.980% * 97.7037% (0.66 2.06 10.04) = 100.000% kept HN GLU- 54 - HA ILE 29 10.21 +/- 1.00 0.013% * 0.2417% (0.17 0.02 0.02) = 0.000% HN GLY 30 - HA VAL 94 11.39 +/- 0.33 0.006% * 0.2526% (0.18 0.02 0.02) = 0.000% HN THR 79 - HA ILE 29 23.37 +/- 1.17 0.000% * 1.0548% (0.74 0.02 0.02) = 0.000% HN THR 79 - HA VAL 94 18.96 +/- 1.17 0.000% * 0.2810% (0.20 0.02 0.02) = 0.000% HN GLU- 54 - HA THR 106 19.25 +/- 1.16 0.000% * 0.0433% (0.03 0.02 0.02) = 0.000% HN GLU- 54 - HA VAL 94 20.70 +/- 0.78 0.000% * 0.0644% (0.05 0.02 0.02) = 0.000% HN THR 79 - HA THR 106 27.35 +/- 2.28 0.000% * 0.1888% (0.13 0.02 0.02) = 0.000% HN GLY 30 - HA THR 106 28.63 +/- 1.21 0.000% * 0.1697% (0.12 0.02 0.02) = 0.000% Distance limit 4.29 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 = 1.66, residual support = 11.0: O HN LYS+ 60 - HA PRO 59 3.34 +/- 0.20 78.801% * 82.5528% (0.21 1.67 11.07) = 99.732% kept HN ASN 57 - HA SER 49 4.67 +/- 0.64 15.046% * 0.5517% (0.12 0.02 0.02) = 0.127% HN LYS+ 32 - HA VAL 94 6.33 +/- 0.35 1.854% * 3.5584% (0.76 0.02 0.02) = 0.101% HN LYS+ 60 - HA SER 49 6.11 +/- 1.05 3.408% * 0.3927% (0.08 0.02 0.02) = 0.021% HN ASN 57 - HA PRO 59 7.38 +/- 0.61 0.855% * 1.3918% (0.30 0.02 0.02) = 0.018% HN LYS+ 60 - HA THR 106 15.10 +/- 1.34 0.012% * 0.5022% (0.11 0.02 0.02) = 0.000% HN SER 69 - HA VAL 94 16.80 +/- 0.75 0.005% * 0.7852% (0.17 0.02 0.02) = 0.000% HN LYS+ 32 - HA SER 49 15.70 +/- 0.62 0.008% * 0.5127% (0.11 0.02 0.02) = 0.000% HN ASN 57 - HA VAL 94 23.15 +/- 0.98 0.001% * 3.8292% (0.82 0.02 0.02) = 0.000% HN LYS+ 60 - HA VAL 94 22.13 +/- 1.02 0.001% * 2.7255% (0.58 0.02 0.02) = 0.000% HN LYS+ 32 - HA PRO 59 20.80 +/- 0.69 0.001% * 1.2934% (0.28 0.02 0.02) = 0.000% HN ASN 57 - HA THR 106 19.72 +/- 1.27 0.002% * 0.7055% (0.15 0.02 0.02) = 0.000% HN SER 69 - HA PRO 59 19.33 +/- 1.77 0.002% * 0.2854% (0.06 0.02 0.02) = 0.000% HN SER 69 - HA THR 106 20.96 +/- 0.93 0.001% * 0.1447% (0.03 0.02 0.02) = 0.000% HN SER 69 - HA SER 49 20.59 +/- 1.02 0.002% * 0.1131% (0.02 0.02 0.02) = 0.000% HN LYS+ 32 - HA THR 106 31.32 +/- 0.91 0.000% * 0.6557% (0.14 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.23, 4.22, 61.70 ppm): 24 chemical-shift based assignments, quality = 0.437, support = 4.36, residual support = 17.8: O HN SER 49 - HA SER 49 2.77 +/- 0.06 70.967% * 95.4293% (0.44 4.37 17.81) = 99.817% kept HN GLY 58 - HA SER 49 3.67 +/- 0.94 26.667% * 0.4448% (0.45 0.02 0.02) = 0.175% HN GLY 58 - HA PRO 59 5.16 +/- 0.42 2.151% * 0.2291% (0.23 0.02 4.60) = 0.007% HN SER 49 - HA PRO 59 8.67 +/- 0.62 0.076% * 0.2250% (0.23 0.02 0.02) = 0.000% HN VAL 105 - HA PRO 59 9.97 +/- 1.84 0.061% * 0.1117% (0.11 0.02 0.02) = 0.000% HN GLU- 45 - HA SER 49 9.28 +/- 0.12 0.051% * 0.1239% (0.12 0.02 0.02) = 0.000% HN LEU 67 - HA PRO 59 14.61 +/- 1.33 0.004% * 0.2216% (0.22 0.02 0.02) = 0.000% HN LEU 67 - HA SER 49 15.89 +/- 0.82 0.002% * 0.4302% (0.43 0.02 0.02) = 0.000% HN THR 106 - HA PRO 59 13.84 +/- 2.09 0.008% * 0.1029% (0.10 0.02 0.02) = 0.000% HN VAL 105 - HA SER 49 16.22 +/- 0.88 0.002% * 0.2170% (0.22 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 59 13.50 +/- 0.78 0.006% * 0.0638% (0.06 0.02 0.02) = 0.000% HN ASP- 115 - HA PRO 59 19.32 +/- 3.74 0.002% * 0.0862% (0.09 0.02 0.02) = 0.000% HN THR 106 - HA SER 49 20.01 +/- 1.35 0.001% * 0.1999% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - HA SER 49 22.50 +/- 0.63 0.000% * 0.4302% (0.43 0.02 0.02) = 0.000% HN VAL 94 - HA SER 49 21.34 +/- 0.43 0.000% * 0.2345% (0.23 0.02 0.02) = 0.000% HN ASP- 115 - HA SER 49 23.43 +/- 3.82 0.000% * 0.1673% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 59 24.34 +/- 1.23 0.000% * 0.2216% (0.22 0.02 0.02) = 0.000% HN GLU- 12 - HA SER 49 28.40 +/- 1.13 0.000% * 0.3998% (0.40 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 59 25.12 +/- 0.86 0.000% * 0.1208% (0.12 0.02 0.02) = 0.000% HN GLN 16 - HA SER 49 25.48 +/- 0.45 0.000% * 0.0688% (0.07 0.02 0.02) = 0.000% HN ALA 11 - HA SER 49 29.55 +/- 0.83 0.000% * 0.1521% (0.15 0.02 0.02) = 0.000% HN GLU- 12 - HA PRO 59 33.49 +/- 1.28 0.000% * 0.2059% (0.21 0.02 0.02) = 0.000% HN ALA 11 - HA PRO 59 34.27 +/- 0.72 0.000% * 0.0783% (0.08 0.02 0.02) = 0.000% HN GLN 16 - HA PRO 59 30.30 +/- 0.63 0.000% * 0.0354% (0.04 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 548 (7.83, 1.39, 20.05 ppm): 6 chemical-shift based assignments, quality = 0.142, support = 2.51, residual support = 11.1: O HN ALA 93 - QB ALA 93 2.28 +/- 0.06 99.997% * 92.1600% (0.14 2.51 11.12) = 100.000% kept HN LYS+ 63 - QB ALA 37 17.09 +/- 0.66 0.001% * 2.0143% (0.39 0.02 0.02) = 0.000% HN ALA 93 - QB ALA 37 14.55 +/- 0.89 0.002% * 0.6442% (0.12 0.02 0.02) = 0.000% HN LYS+ 55 - QB ALA 93 21.02 +/- 0.76 0.000% * 1.5375% (0.30 0.02 0.02) = 0.000% HN LYS+ 63 - QB ALA 93 23.55 +/- 0.82 0.000% * 2.2937% (0.44 0.02 0.02) = 0.000% HN LYS+ 55 - QB ALA 37 23.92 +/- 0.67 0.000% * 1.3502% (0.26 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.24, 4.23, 61.64 ppm): 2 diagonal assignments: HA PRO 59 - HA PRO 59 (0.50) kept HA SER 49 - HA SER 49 (0.25) Peak 550 (4.04, 4.23, 61.72 ppm): 12 chemical-shift based assignments, quality = 0.207, support = 1.45, residual support = 17.7: O HB2 SER 49 - HA SER 49 2.52 +/- 0.13 74.728% * 87.2622% (0.21 1.45 17.81) = 99.641% kept O HB3 SER 49 - HA SER 49 3.03 +/- 0.02 24.983% * 0.9332% (0.16 0.02 17.81) = 0.356% HB2 SER 49 - HA PRO 59 7.47 +/- 1.28 0.221% * 0.5643% (0.10 0.02 0.02) = 0.002% HB3 SER 49 - HA PRO 59 8.64 +/- 1.02 0.067% * 0.4382% (0.08 0.02 0.02) = 0.000% HB THR 38 - HA SER 49 18.61 +/- 0.58 0.000% * 1.9423% (0.34 0.02 0.02) = 0.000% HB3 SER 85 - HA SER 49 24.58 +/- 1.77 0.000% * 3.1740% (0.55 0.02 0.02) = 0.000% HB THR 38 - HA PRO 59 22.63 +/- 0.93 0.000% * 0.9120% (0.16 0.02 0.02) = 0.000% HB3 SER 85 - HA PRO 59 26.01 +/- 1.93 0.000% * 1.4903% (0.26 0.02 0.02) = 0.000% HA VAL 125 - HA PRO 59 27.63 +/- 3.64 0.000% * 0.6741% (0.12 0.02 0.02) = 0.000% HA VAL 125 - HA SER 49 30.51 +/- 2.99 0.000% * 1.4357% (0.25 0.02 0.02) = 0.000% HA VAL 13 - HA SER 49 27.53 +/- 0.67 0.000% * 0.7985% (0.14 0.02 0.02) = 0.000% HA VAL 13 - HA PRO 59 33.02 +/- 0.59 0.000% * 0.3749% (0.06 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.185, support = 0.0173, residual support = 0.0173: HB3 TYR 83 - HA VAL 94 14.12 +/- 1.25 88.318% * 46.3642% (0.21 0.02 0.02) = 86.729% kept HB3 TYR 83 - HA ILE 29 19.91 +/- 1.09 11.682% * 53.6358% (0.25 0.02 0.02) = 13.271% Distance limit 5.33 A violated in 20 structures by 8.79 A, eliminated. Peak unassigned. Peak 553 (2.03, 4.27, 61.68 ppm): 68 chemical-shift based assignments, quality = 0.266, support = 4.7, residual support = 39.0: T HB2 GLU- 18 - HA VAL 94 2.26 +/- 0.15 95.790% * 82.2281% (0.27 4.70 39.00) = 99.980% kept HB3 PRO 31 - HA VAL 94 4.94 +/- 0.40 1.120% * 0.9129% (0.69 0.02 2.74) = 0.013% HB3 GLU- 107 - HA THR 106 4.41 +/- 0.29 1.993% * 0.1497% (0.11 0.02 3.70) = 0.004% T HB3 GLU- 54 - HA PRO 59 6.67 +/- 1.37 0.550% * 0.2708% (0.21 0.02 0.02) = 0.002% HG3 PRO 86 - HA VAL 94 10.40 +/- 2.07 0.023% * 1.0905% (0.83 0.02 0.02) = 0.000% T HB3 GLU- 54 - HA SER 49 6.91 +/- 1.26 0.294% * 0.0838% (0.06 0.02 0.02) = 0.000% T HG3 GLU- 64 - HA PRO 59 8.28 +/- 1.03 0.084% * 0.0723% (0.06 0.02 0.02) = 0.000% HG2 PRO 86 - HA VAL 94 10.67 +/- 2.08 0.024% * 0.1940% (0.15 0.02 0.02) = 0.000% T HB3 GLU- 45 - HA SER 49 8.21 +/- 0.15 0.044% * 0.0862% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA THR 106 11.16 +/- 1.38 0.012% * 0.2821% (0.21 0.02 0.02) = 0.000% HB3 GLU- 10 - HA VAL 94 13.92 +/- 1.15 0.002% * 1.0067% (0.77 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 94 11.02 +/- 0.36 0.008% * 0.2488% (0.19 0.02 0.02) = 0.000% T HB2 GLU- 45 - HA SER 49 9.33 +/- 0.13 0.021% * 0.0567% (0.04 0.02 0.02) = 0.000% T HB2 GLU- 45 - HA VAL 94 15.72 +/- 0.60 0.001% * 0.7625% (0.58 0.02 0.02) = 0.000% T HB3 GLU- 45 - HA VAL 94 16.85 +/- 0.62 0.001% * 1.1606% (0.88 0.02 0.02) = 0.000% T HB3 GLU- 45 - HA PRO 59 13.65 +/- 0.82 0.002% * 0.2788% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA PRO 59 16.95 +/- 3.00 0.002% * 0.2993% (0.23 0.02 0.02) = 0.000% HG2 PRO 116 - HA THR 106 17.69 +/- 4.43 0.003% * 0.1385% (0.11 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA PRO 59 15.04 +/- 2.14 0.002% * 0.1589% (0.12 0.02 0.02) = 0.000% T HB2 GLU- 45 - HA PRO 59 14.36 +/- 0.77 0.002% * 0.1832% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 59 15.52 +/- 1.76 0.001% * 0.1720% (0.13 0.02 0.02) = 0.000% HG3 GLU- 64 - HA SER 49 10.81 +/- 0.56 0.009% * 0.0224% (0.02 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 106 16.29 +/- 1.61 0.001% * 0.1830% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA THR 106 16.21 +/- 1.81 0.001% * 0.1621% (0.12 0.02 0.02) = 0.000% HB3 GLU- 54 - HA THR 106 17.48 +/- 1.17 0.001% * 0.2552% (0.19 0.02 0.02) = 0.000% T HG3 GLU- 64 - HA THR 106 15.15 +/- 2.33 0.002% * 0.0681% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HA PRO 59 17.55 +/- 2.08 0.001% * 0.1942% (0.15 0.02 0.02) = 0.000% T HB3 GLU- 54 - HA VAL 94 23.34 +/- 1.07 0.000% * 1.1275% (0.86 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 94 21.80 +/- 0.71 0.000% * 0.7162% (0.55 0.02 0.02) = 0.000% HG3 PRO 112 - HA THR 106 15.67 +/- 1.83 0.001% * 0.0710% (0.05 0.02 0.02) = 0.000% HG2 PRO 116 - HA PRO 59 20.08 +/- 4.39 0.001% * 0.1470% (0.11 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 94 23.32 +/- 0.84 0.000% * 0.8085% (0.62 0.02 0.02) = 0.000% HG3 PRO 112 - HA PRO 59 16.74 +/- 2.13 0.001% * 0.0753% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 94 26.57 +/- 2.67 0.000% * 1.2461% (0.95 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 49 15.92 +/- 0.68 0.001% * 0.0678% (0.05 0.02 0.02) = 0.000% HB3 PRO 31 - HA PRO 59 20.27 +/- 0.90 0.000% * 0.2193% (0.17 0.02 0.02) = 0.000% HB3 MET 118 - HA THR 106 22.14 +/- 4.44 0.000% * 0.0563% (0.04 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 94 23.79 +/- 1.02 0.000% * 0.3135% (0.24 0.02 0.02) = 0.000% T HG3 GLU- 64 - HA VAL 94 23.91 +/- 1.11 0.000% * 0.3009% (0.23 0.02 0.02) = 0.000% HG3 PRO 86 - HA PRO 59 24.51 +/- 3.06 0.000% * 0.2620% (0.20 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA SER 49 18.25 +/- 1.09 0.000% * 0.0532% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA SER 49 21.67 +/- 2.18 0.000% * 0.0926% (0.07 0.02 0.02) = 0.000% HB3 GLU- 45 - HA THR 106 25.84 +/- 1.45 0.000% * 0.2627% (0.20 0.02 0.02) = 0.000% HB3 GLU- 107 - HA VAL 94 31.48 +/- 2.91 0.000% * 0.6614% (0.50 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 49 20.70 +/- 1.30 0.000% * 0.0601% (0.05 0.02 0.02) = 0.000% HG2 PRO 116 - HA VAL 94 32.54 +/- 3.75 0.000% * 0.6120% (0.47 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA SER 49 21.02 +/- 1.49 0.000% * 0.0492% (0.04 0.02 0.02) = 0.000% HG3 PRO 86 - HA SER 49 23.09 +/- 2.40 0.000% * 0.0810% (0.06 0.02 0.02) = 0.000% HB2 GLU- 45 - HA THR 106 26.03 +/- 1.48 0.000% * 0.1726% (0.13 0.02 0.02) = 0.000% HB3 MET 118 - HA PRO 59 24.08 +/- 3.37 0.000% * 0.0598% (0.05 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA PRO 59 23.49 +/- 0.80 0.000% * 0.0840% (0.06 0.02 0.02) = 0.000% HB2 GLU- 18 - HA SER 49 19.13 +/- 0.39 0.000% * 0.0260% (0.02 0.02 0.02) = 0.000% HG3 PRO 86 - HA THR 106 29.26 +/- 3.60 0.000% * 0.2469% (0.19 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 49 24.03 +/- 4.70 0.000% * 0.0455% (0.03 0.02 0.02) = 0.000% HG3 PRO 112 - HA SER 49 20.03 +/- 1.53 0.000% * 0.0233% (0.02 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 94 31.41 +/- 2.86 0.000% * 0.2488% (0.19 0.02 0.02) = 0.000% HB3 PRO 31 - HA THR 106 29.88 +/- 1.09 0.000% * 0.2067% (0.16 0.02 0.02) = 0.000% HG2 PRO 86 - HA PRO 59 24.22 +/- 2.80 0.000% * 0.0466% (0.04 0.02 0.02) = 0.000% HG2 PRO 86 - HA SER 49 22.84 +/- 2.20 0.000% * 0.0144% (0.01 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA SER 49 23.52 +/- 1.04 0.000% * 0.0185% (0.01 0.02 0.02) = 0.000% T HB3 GLU- 10 - HA PRO 59 36.32 +/- 1.39 0.000% * 0.2418% (0.18 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA PRO 59 29.31 +/- 0.93 0.000% * 0.0598% (0.05 0.02 0.02) = 0.000% HG2 PRO 86 - HA THR 106 28.92 +/- 3.35 0.000% * 0.0439% (0.03 0.02 0.02) = 0.000% T HB3 GLU- 10 - HA SER 49 31.90 +/- 1.46 0.000% * 0.0748% (0.06 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA THR 106 32.78 +/- 1.10 0.000% * 0.0791% (0.06 0.02 0.02) = 0.000% HB3 MET 118 - HA SER 49 27.22 +/- 3.33 0.000% * 0.0185% (0.01 0.02 0.02) = 0.000% HB3 GLU- 10 - HA THR 106 44.86 +/- 1.86 0.000% * 0.2279% (0.17 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA THR 106 40.23 +/- 1.13 0.000% * 0.0563% (0.04 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 554 (1.96, 4.30, 61.72 ppm): Eliminated by volume filter. No tentative assignment possible. 36 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 PRO 31 - HA VAL 94 5.75 +/- 0.22 49.884% * 2.1596% (0.26 0.02 2.74) = 46.280% HG3 PRO 31 - HA ILE 29 7.16 +/- 0.45 13.818% * 4.4587% (0.54 0.02 0.02) = 26.469% HB3 GLU- 109 - HA THR 106 8.70 +/- 1.53 8.216% * 3.1783% (0.38 0.02 0.02) = 11.218% HB2 LYS+ 108 - HA THR 106 6.89 +/- 0.95 22.353% * 1.0008% (0.12 0.02 0.02) = 9.610% HG3 PRO 104 - HA THR 106 9.16 +/- 0.76 3.576% * 2.5964% (0.31 0.02 0.02) = 3.988% HB VAL 13 - HA VAL 94 12.02 +/- 0.85 0.657% * 3.2868% (0.40 0.02 0.02) = 0.928% HB3 LYS+ 55 - HA ILE 29 13.82 +/- 1.00 0.302% * 4.1619% (0.50 0.02 0.02) = 0.539% HG3 PRO 116 - HA THR 106 17.44 +/- 4.00 0.240% * 2.9080% (0.35 0.02 0.02) = 0.299% T HB VAL 73 - HA THR 106 16.39 +/- 1.43 0.103% * 2.8126% (0.34 0.02 0.02) = 0.125% HB VAL 13 - HA ILE 29 20.04 +/- 0.71 0.029% * 6.7859% (0.82 0.02 0.02) = 0.084% HB2 GLU- 10 - HA VAL 94 14.02 +/- 1.58 0.302% * 0.5494% (0.07 0.02 0.02) = 0.071% HG2 PRO 112 - HA THR 106 16.29 +/- 1.61 0.114% * 1.3992% (0.17 0.02 0.02) = 0.069% HB2 GLU- 75 - HA THR 106 16.64 +/- 2.09 0.114% * 1.2170% (0.15 0.02 0.02) = 0.060% HG3 PRO 104 - HA ILE 29 22.35 +/- 0.94 0.015% * 5.8863% (0.71 0.02 0.02) = 0.039% HB VAL 73 - HA ILE 29 23.04 +/- 1.07 0.013% * 6.3765% (0.77 0.02 0.02) = 0.036% HB3 GLU- 109 - HA ILE 29 25.86 +/- 2.75 0.009% * 7.2055% (0.87 0.02 0.02) = 0.029% HB2 PRO 116 - HA THR 106 18.78 +/- 4.10 0.118% * 0.5003% (0.06 0.02 0.02) = 0.025% T HB VAL 73 - HA VAL 94 22.50 +/- 0.74 0.015% * 3.0885% (0.37 0.02 0.02) = 0.019% HB3 LYS+ 55 - HA THR 106 21.16 +/- 1.48 0.024% * 1.8358% (0.22 0.02 0.02) = 0.019% HB2 GLU- 75 - HA ILE 29 22.97 +/- 1.16 0.014% * 2.7589% (0.33 0.02 0.02) = 0.016% HG2 PRO 112 - HA ILE 29 23.75 +/- 0.93 0.011% * 3.1722% (0.38 0.02 0.02) = 0.015% HG3 PRO 116 - HA ILE 29 31.25 +/- 4.21 0.003% * 6.5927% (0.80 0.02 0.02) = 0.009% HB2 GLU- 75 - HA VAL 94 22.81 +/- 0.94 0.014% * 1.3363% (0.16 0.02 0.02) = 0.008% HG2 PRO 112 - HA VAL 94 23.32 +/- 0.84 0.012% * 1.5365% (0.19 0.02 0.02) = 0.008% HB2 LYS+ 108 - HA ILE 29 26.73 +/- 3.02 0.008% * 2.2689% (0.27 0.02 0.02) = 0.008% HB3 LYS+ 55 - HA VAL 94 25.15 +/- 0.90 0.008% * 2.0158% (0.24 0.02 0.02) = 0.007% HB3 GLU- 109 - HA VAL 94 29.11 +/- 2.56 0.004% * 3.4900% (0.42 0.02 0.02) = 0.006% HB2 GLU- 10 - HA ILE 29 24.60 +/- 1.36 0.009% * 1.1342% (0.14 0.02 0.02) = 0.004% HG3 PRO 116 - HA VAL 94 32.66 +/- 3.81 0.002% * 3.1932% (0.39 0.02 0.02) = 0.003% HG3 PRO 104 - HA VAL 94 30.40 +/- 1.06 0.002% * 2.8511% (0.34 0.02 0.02) = 0.003% HG3 PRO 31 - HA THR 106 30.95 +/- 1.42 0.002% * 1.9667% (0.24 0.02 0.02) = 0.002% HB2 PRO 116 - HA ILE 29 31.12 +/- 4.20 0.003% * 1.1342% (0.14 0.02 0.02) = 0.002% HB2 LYS+ 108 - HA VAL 94 30.66 +/- 2.86 0.003% * 1.0990% (0.13 0.02 0.02) = 0.001% HB2 PRO 116 - HA VAL 94 32.04 +/- 4.07 0.003% * 0.5494% (0.07 0.02 0.02) = 0.001% HB VAL 13 - HA THR 106 43.64 +/- 1.34 0.000% * 2.9932% (0.36 0.02 0.02) = 0.000% HB2 GLU- 10 - HA THR 106 45.08 +/- 2.20 0.000% * 0.5003% (0.06 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 22.63 +/- 2.20 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 4.77 A violated in 20 structures by 17.86 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 = 4.36, residual support = 69.9: O T QG1 VAL 94 - HA VAL 94 2.33 +/- 0.04 97.990% * 91.9801% (0.34 4.36 69.95) = 99.995% kept T QD2 LEU 17 - HA VAL 94 4.95 +/- 0.79 1.680% * 0.2226% (0.18 0.02 0.17) = 0.004% QD1 LEU 90 - HA VAL 94 8.57 +/- 1.06 0.058% * 0.5044% (0.41 0.02 0.02) = 0.000% QG2 VAL 13 - HA VAL 94 9.76 +/- 1.03 0.024% * 1.1225% (0.90 0.02 0.02) = 0.000% QG1 VAL 13 - HA VAL 94 9.54 +/- 1.16 0.029% * 0.7278% (0.58 0.02 0.02) = 0.000% QD1 ILE 29 - HA SER 49 7.12 +/- 0.33 0.126% * 0.1008% (0.08 0.02 0.02) = 0.000% QD1 ILE 29 - HA VAL 94 11.04 +/- 0.62 0.009% * 0.7278% (0.58 0.02 0.02) = 0.000% QG2 ILE 100 - HA PRO 59 9.02 +/- 1.52 0.046% * 0.1173% (0.09 0.02 0.02) = 0.000% QG2 ILE 100 - HA THR 106 10.44 +/- 1.54 0.018% * 0.1119% (0.09 0.02 0.02) = 0.000% QD1 ILE 29 - HA PRO 59 10.94 +/- 0.46 0.010% * 0.1846% (0.15 0.02 0.02) = 0.000% QG2 ILE 100 - HA SER 49 12.10 +/- 0.60 0.005% * 0.0641% (0.05 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 94 17.46 +/- 0.30 0.001% * 0.4625% (0.37 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA THR 106 21.66 +/- 4.55 0.001% * 0.2362% (0.19 0.02 0.02) = 0.000% QG1 VAL 94 - HA SER 49 14.45 +/- 0.32 0.002% * 0.0585% (0.05 0.02 0.02) = 0.000% QG1 VAL 94 - HA PRO 59 17.67 +/- 0.69 0.001% * 0.1071% (0.09 0.02 0.02) = 0.000% QD1 ILE 29 - HA THR 106 20.12 +/- 1.01 0.000% * 0.1761% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA PRO 59 23.97 +/- 4.15 0.000% * 0.2476% (0.20 0.02 0.02) = 0.000% QD2 LEU 17 - HA SER 49 17.53 +/- 0.68 0.001% * 0.0308% (0.02 0.02 0.02) = 0.000% QG2 VAL 13 - HA SER 49 23.13 +/- 0.84 0.000% * 0.1555% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA VAL 94 33.71 +/- 3.87 0.000% * 0.9759% (0.78 0.02 0.02) = 0.000% QD2 LEU 17 - HA PRO 59 20.85 +/- 0.76 0.000% * 0.0565% (0.05 0.02 0.02) = 0.000% QG2 VAL 13 - HA PRO 59 27.59 +/- 0.82 0.000% * 0.2848% (0.23 0.02 0.02) = 0.000% QG1 VAL 13 - HA SER 49 23.54 +/- 0.84 0.000% * 0.1008% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA SER 49 27.46 +/- 4.50 0.000% * 0.1352% (0.11 0.02 0.02) = 0.000% QD1 LEU 90 - HA SER 49 23.58 +/- 1.39 0.000% * 0.0699% (0.06 0.02 0.02) = 0.000% T QG1 VAL 94 - HA THR 106 25.07 +/- 0.97 0.000% * 0.1022% (0.08 0.02 0.02) = 0.000% QG1 VAL 13 - HA PRO 59 27.84 +/- 1.06 0.000% * 0.1846% (0.15 0.02 0.02) = 0.000% QD1 LEU 90 - HA PRO 59 26.82 +/- 1.61 0.000% * 0.1280% (0.10 0.02 0.02) = 0.000% QG2 VAL 13 - HA THR 106 36.03 +/- 1.28 0.000% * 0.2717% (0.22 0.02 0.02) = 0.000% T QD2 LEU 17 - HA THR 106 28.12 +/- 1.14 0.000% * 0.0539% (0.04 0.02 0.02) = 0.000% QD1 LEU 90 - HA THR 106 33.45 +/- 1.72 0.000% * 0.1221% (0.10 0.02 0.02) = 0.000% QG1 VAL 13 - HA THR 106 36.03 +/- 1.29 0.000% * 0.1761% (0.14 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 558 (0.70, 4.26, 61.76 ppm): 44 chemical-shift based assignments, quality = 0.508, support = 3.96, residual support = 69.9: O QG2 VAL 94 - HA VAL 94 3.03 +/- 0.32 70.002% * 92.0170% (0.51 3.97 69.95) = 99.897% kept QG2 ILE 48 - HA SER 49 4.02 +/- 0.31 15.462% * 0.1570% (0.17 0.02 53.02) = 0.038% QG2 ILE 101 - HA PRO 59 5.13 +/- 1.74 8.073% * 0.1676% (0.18 0.02 1.34) = 0.021% QD1 ILE 19 - HA VAL 94 5.45 +/- 0.43 2.538% * 0.5252% (0.58 0.02 0.02) = 0.021% HG12 ILE 19 - HA VAL 94 6.06 +/- 0.80 1.915% * 0.4329% (0.48 0.02 0.02) = 0.013% QG2 THR 96 - HA VAL 94 6.99 +/- 0.78 0.650% * 0.7379% (0.81 0.02 0.02) = 0.007% QG2 ILE 48 - HA PRO 59 7.09 +/- 0.92 0.827% * 0.1579% (0.17 0.02 0.02) = 0.002% QG2 ILE 101 - HA SER 49 8.04 +/- 0.60 0.220% * 0.1667% (0.18 0.02 0.02) = 0.001% QG2 ILE 101 - HA THR 106 11.01 +/- 0.97 0.041% * 0.2244% (0.25 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 94 11.95 +/- 1.44 0.029% * 0.1339% (0.15 0.02 0.02) = 0.000% QG2 ILE 68 - HA VAL 94 14.29 +/- 0.37 0.007% * 0.4638% (0.51 0.02 0.02) = 0.000% QG1 VAL 62 - HA SER 49 9.50 +/- 0.51 0.083% * 0.0257% (0.03 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 94 17.26 +/- 0.58 0.002% * 0.7202% (0.79 0.02 0.02) = 0.000% QG1 VAL 62 - HA PRO 59 10.71 +/- 0.75 0.048% * 0.0259% (0.03 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 94 18.21 +/- 0.39 0.002% * 0.7646% (0.84 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 94 18.20 +/- 1.40 0.002% * 0.4023% (0.44 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 49 14.40 +/- 0.49 0.007% * 0.1145% (0.13 0.02 0.02) = 0.000% QG2 THR 96 - HA SER 49 15.81 +/- 0.72 0.004% * 0.1609% (0.18 0.02 0.02) = 0.000% QG2 ILE 68 - HA PRO 59 14.84 +/- 1.65 0.006% * 0.1017% (0.11 0.02 0.02) = 0.000% QG2 ILE 68 - HA THR 106 15.83 +/- 0.86 0.004% * 0.1361% (0.15 0.02 0.02) = 0.000% QD1 ILE 68 - HA VAL 94 15.62 +/- 0.42 0.004% * 0.1180% (0.13 0.02 0.02) = 0.000% QG2 ILE 48 - HA THR 106 17.46 +/- 1.71 0.002% * 0.2113% (0.23 0.02 0.02) = 0.000% QD1 ILE 68 - HA PRO 59 12.86 +/- 1.90 0.016% * 0.0259% (0.03 0.02 0.02) = 0.000% QG2 VAL 94 - HA SER 49 15.85 +/- 0.43 0.004% * 0.1011% (0.11 0.02 0.02) = 0.000% QG2 THR 96 - HA PRO 59 17.27 +/- 1.12 0.002% * 0.1618% (0.18 0.02 0.02) = 0.000% QG2 ILE 68 - HA SER 49 16.26 +/- 0.98 0.003% * 0.1011% (0.11 0.02 0.02) = 0.000% QG1 VAL 40 - HA SER 49 13.42 +/- 1.12 0.011% * 0.0292% (0.03 0.02 0.02) = 0.000% QD1 ILE 68 - HA THR 106 13.89 +/- 0.81 0.009% * 0.0346% (0.04 0.02 0.02) = 0.000% QG1 VAL 62 - HA VAL 94 18.28 +/- 1.50 0.002% * 0.1180% (0.13 0.02 0.02) = 0.000% QD1 ILE 19 - HA PRO 59 17.61 +/- 0.80 0.002% * 0.1152% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - HA SER 49 17.23 +/- 0.71 0.002% * 0.0944% (0.10 0.02 0.02) = 0.000% QG1 VAL 40 - HA PRO 59 14.92 +/- 1.62 0.007% * 0.0294% (0.03 0.02 0.02) = 0.000% QD1 ILE 68 - HA SER 49 14.76 +/- 1.26 0.006% * 0.0257% (0.03 0.02 0.02) = 0.000% QG2 VAL 94 - HA PRO 59 19.03 +/- 0.75 0.001% * 0.1017% (0.11 0.02 0.02) = 0.000% QG2 THR 96 - HA THR 106 22.28 +/- 1.51 0.001% * 0.2165% (0.24 0.02 0.02) = 0.000% HG LEU 74 - HA PRO 59 20.05 +/- 1.79 0.001% * 0.0882% (0.10 0.02 0.02) = 0.000% HG12 ILE 19 - HA PRO 59 20.58 +/- 0.89 0.001% * 0.0949% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HA THR 106 21.64 +/- 1.33 0.001% * 0.1180% (0.13 0.02 0.02) = 0.000% QG1 VAL 62 - HA THR 106 18.27 +/- 1.93 0.002% * 0.0346% (0.04 0.02 0.02) = 0.000% HG LEU 74 - HA SER 49 21.29 +/- 1.04 0.001% * 0.0877% (0.10 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 106 25.16 +/- 1.12 0.000% * 0.1541% (0.17 0.02 0.02) = 0.000% QG2 VAL 94 - HA THR 106 26.14 +/- 1.46 0.000% * 0.1361% (0.15 0.02 0.02) = 0.000% QG1 VAL 40 - HA THR 106 21.04 +/- 1.90 0.001% * 0.0393% (0.04 0.02 0.02) = 0.000% HG12 ILE 19 - HA THR 106 29.08 +/- 1.07 0.000% * 0.1270% (0.14 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 559 (0.60, 0.86, 20.27 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 0.02, residual support = 0.02: QG2 VAL 122 - QG2 VAL 125 3.38 +/- 0.16 99.984% * 32.2565% (0.22 0.02 0.02) = 99.983% kept QD1 LEU 23 - QG2 VAL 125 16.62 +/- 1.03 0.008% * 44.4213% (0.30 0.02 0.02) = 0.010% QG2 ILE 48 - QG2 VAL 125 18.56 +/- 2.54 0.009% * 23.3222% (0.16 0.02 0.02) = 0.006% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 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 (8.96, 1.14, 19.88 ppm): 6 chemical-shift based assignments, quality = 0.239, support = 2.21, residual support = 4.12: HN LEU 17 - QB ALA 33 3.11 +/- 0.28 97.223% * 96.9682% (0.24 2.21 4.13) = 99.972% kept HN ILE 19 - QB ALA 33 5.79 +/- 0.25 2.638% * 0.9685% (0.26 0.02 0.02) = 0.027% HN MET 97 - QB ALA 33 12.37 +/- 0.36 0.027% * 1.0125% (0.28 0.02 0.02) = 0.000% HN THR 96 - QB ALA 33 11.29 +/- 0.38 0.046% * 0.3579% (0.10 0.02 0.02) = 0.000% HN PHE 21 - QB ALA 33 11.11 +/- 0.39 0.052% * 0.2616% (0.07 0.02 0.02) = 0.000% HN ARG+ 22 - QB ALA 33 13.95 +/- 0.32 0.013% * 0.4313% (0.12 0.02 0.02) = 0.000% Distance limit 5.43 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 = 3.33, residual support = 8.89: HN PHE 34 - QB ALA 33 3.22 +/- 0.15 99.444% * 98.0048% (0.21 3.33 8.89) = 99.995% kept HN THR 95 - QB ALA 33 7.68 +/- 0.35 0.551% * 0.8599% (0.30 0.02 0.02) = 0.005% HN SER 69 - QB ALA 33 19.10 +/- 0.68 0.002% * 0.7279% (0.25 0.02 0.02) = 0.000% HN VAL 62 - QB ALA 33 18.70 +/- 0.78 0.003% * 0.4075% (0.14 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.20, 1.14, 19.89 ppm): 8 chemical-shift based assignments, quality = 0.251, support = 3.76, residual support = 9.86: O HN ALA 33 - QB ALA 33 2.08 +/- 0.07 99.879% * 96.8746% (0.25 3.76 9.86) = 99.999% kept HN ALA 11 - QB ALA 33 7.05 +/- 0.43 0.074% * 0.5379% (0.26 0.02 0.02) = 0.000% HN VAL 94 - QB ALA 33 7.66 +/- 0.39 0.045% * 0.4166% (0.20 0.02 0.02) = 0.000% HN GLU- 45 - QB ALA 33 12.83 +/- 0.82 0.002% * 0.5776% (0.28 0.02 0.02) = 0.000% HN SER 49 - QB ALA 33 16.20 +/- 0.56 0.000% * 0.1128% (0.05 0.02 0.02) = 0.000% HN ASN 119 - QB ALA 33 26.89 +/- 2.29 0.000% * 0.4166% (0.20 0.02 0.02) = 0.000% HN LYS+ 117 - QB ALA 33 28.78 +/- 2.57 0.000% * 0.6215% (0.30 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 33 28.59 +/- 0.67 0.000% * 0.4424% (0.22 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.95, 1.14, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.26, support = 2.4, residual support = 9.86: O HA ALA 33 - QB ALA 33 2.13 +/- 0.02 99.998% * 97.7438% (0.26 2.40 9.86) = 100.000% kept HA MET 97 - QB ALA 33 13.72 +/- 0.30 0.001% * 0.4368% (0.14 0.02 0.02) = 0.000% HA HIS+ 98 - QB ALA 33 16.42 +/- 0.34 0.000% * 0.9743% (0.31 0.02 0.02) = 0.000% HA ILE 101 - QB ALA 33 20.65 +/- 0.56 0.000% * 0.8451% (0.27 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.49, 1.15, 19.90 ppm): 7 chemical-shift based assignments, quality = 0.302, support = 2.66, residual support = 18.4: HA LYS+ 32 - QB ALA 33 3.97 +/- 0.03 99.958% * 96.5686% (0.30 2.66 18.38) = 100.000% kept HB THR 79 - QB ALA 33 16.17 +/- 0.95 0.024% * 0.4919% (0.20 0.02 0.02) = 0.000% HA SER 77 - QB ALA 33 19.17 +/- 1.12 0.008% * 0.7486% (0.31 0.02 0.02) = 0.000% HA ILE 100 - QB ALA 33 20.11 +/- 0.55 0.006% * 0.4267% (0.18 0.02 0.02) = 0.000% HA GLN 102 - QB ALA 33 24.09 +/- 0.63 0.002% * 0.4267% (0.18 0.02 0.02) = 0.000% HA CYS 123 - QB ALA 33 27.23 +/- 1.90 0.001% * 0.7486% (0.31 0.02 0.02) = 0.000% HA MET 126 - QB ALA 33 30.21 +/- 5.28 0.001% * 0.5889% (0.24 0.02 0.02) = 0.000% Distance limit 5.24 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 = 1.43, residual support = 11.1: O T HA ALA 93 - QB ALA 93 2.13 +/- 0.02 98.894% * 94.6779% (0.58 1.43 11.12) = 99.998% kept HA ASP- 36 - QB ALA 37 4.65 +/- 0.39 1.067% * 0.1786% (0.08 0.02 22.39) = 0.002% T HA ALA 93 - QB ALA 11 10.57 +/- 1.69 0.023% * 0.4918% (0.22 0.02 0.02) = 0.000% T HA ILE 29 - QB ALA 93 12.58 +/- 0.37 0.002% * 1.2255% (0.54 0.02 0.02) = 0.000% HA ASP- 36 - QB ALA 93 11.96 +/- 0.20 0.003% * 0.5952% (0.26 0.02 0.02) = 0.000% HA ASP- 36 - QB ALA 11 11.18 +/- 1.62 0.008% * 0.2210% (0.10 0.02 0.02) = 0.000% T HA ALA 93 - QB ALA 37 15.66 +/- 0.86 0.001% * 0.3975% (0.17 0.02 0.02) = 0.000% T HA ILE 29 - QB ALA 37 18.73 +/- 1.02 0.000% * 0.3678% (0.16 0.02 0.02) = 0.000% HA ILE 29 - QB ALA 11 19.51 +/- 1.12 0.000% * 0.4550% (0.20 0.02 0.02) = 0.000% HA CYS 121 - QB ALA 93 22.40 +/- 1.23 0.000% * 0.3310% (0.15 0.02 0.02) = 0.000% HA CYS 121 - QB ALA 37 19.21 +/- 1.58 0.000% * 0.0993% (0.04 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 37 19.33 +/- 2.07 0.000% * 0.0615% (0.03 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 93 23.17 +/- 0.85 0.000% * 0.2048% (0.09 0.02 0.02) = 0.000% HA THR 106 - QB ALA 93 29.53 +/- 1.32 0.000% * 0.2956% (0.13 0.02 0.02) = 0.000% HA CYS 121 - QB ALA 11 28.83 +/- 1.42 0.000% * 0.1229% (0.05 0.02 0.02) = 0.000% HA THR 106 - QB ALA 37 29.83 +/- 1.77 0.000% * 0.0887% (0.04 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 11 29.23 +/- 1.28 0.000% * 0.0761% (0.03 0.02 0.02) = 0.000% HA THR 106 - QB ALA 11 37.79 +/- 1.09 0.000% * 0.1097% (0.05 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 567 (3.86, 3.85, 61.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 568 (3.53, 3.52, 61.26 ppm): 1 diagonal assignment: HA LYS+ 44 - HA LYS+ 44 (0.95) kept Peak 569 (2.14, 3.52, 61.29 ppm): 13 chemical-shift based assignments, quality = 0.78, support = 2.58, residual support = 12.6: HB VAL 47 - HA LYS+ 44 3.66 +/- 0.52 94.813% * 93.4436% (0.78 2.58 12.61) = 99.969% kept HG2 GLU- 45 - HA LYS+ 44 6.43 +/- 0.32 4.271% * 0.5251% (0.57 0.02 20.14) = 0.025% HG3 GLU- 64 - HA LYS+ 44 10.60 +/- 1.08 0.259% * 0.8624% (0.93 0.02 0.02) = 0.003% HG2 GLU- 64 - HA LYS+ 44 11.09 +/- 1.03 0.192% * 0.6714% (0.72 0.02 0.02) = 0.001% HA1 GLY 58 - HA LYS+ 44 10.52 +/- 1.00 0.260% * 0.2229% (0.24 0.02 0.02) = 0.001% HB3 GLU- 75 - HA LYS+ 44 13.35 +/- 1.07 0.069% * 0.6111% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA LYS+ 44 14.05 +/- 0.77 0.040% * 0.8190% (0.88 0.02 0.02) = 0.000% HB2 ASP- 28 - HA LYS+ 44 14.16 +/- 0.69 0.035% * 0.7765% (0.84 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 44 15.92 +/- 1.14 0.021% * 0.8018% (0.86 0.02 0.02) = 0.000% HB3 PRO 35 - HA LYS+ 44 15.91 +/- 1.05 0.020% * 0.4140% (0.45 0.02 0.02) = 0.000% HB VAL 87 - HA LYS+ 44 17.91 +/- 1.65 0.012% * 0.1713% (0.18 0.02 0.02) = 0.000% HG2 PRO 104 - HA LYS+ 44 20.32 +/- 1.47 0.005% * 0.3249% (0.35 0.02 0.02) = 0.000% HB VAL 105 - HA LYS+ 44 20.79 +/- 1.41 0.004% * 0.3559% (0.38 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.89, 1.15, 19.91 ppm): 11 chemical-shift based assignments, quality = 0.358, support = 1.4, residual support = 2.39: HG2 GLU- 18 - QB ALA 33 3.24 +/- 0.67 74.807% * 91.8365% (0.36 1.40 2.40) = 99.522% kept HB3 GLN 16 - QB ALA 33 4.12 +/- 0.40 25.180% * 1.3098% (0.36 0.02 1.50) = 0.478% HB3 ARG+ 53 - QB ALA 33 17.31 +/- 0.64 0.004% * 1.1984% (0.33 0.02 0.02) = 0.000% HB2 LEU 23 - QB ALA 33 17.29 +/- 0.46 0.004% * 0.2975% (0.08 0.02 0.02) = 0.000% HB3 GLN 102 - QB ALA 33 23.31 +/- 0.93 0.001% * 0.8644% (0.24 0.02 0.02) = 0.000% HB3 CYS 123 - QB ALA 33 27.59 +/- 2.59 0.000% * 1.3098% (0.36 0.02 0.02) = 0.000% HB2 PRO 112 - QB ALA 33 25.02 +/- 0.81 0.000% * 1.0946% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 63 - QB ALA 33 23.82 +/- 1.36 0.001% * 0.5991% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 120 - QB ALA 33 26.09 +/- 2.75 0.000% * 0.8105% (0.22 0.02 0.02) = 0.000% HB3 GLU- 56 - QB ALA 33 22.21 +/- 1.60 0.001% * 0.3332% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - QB ALA 33 23.58 +/- 0.66 0.001% * 0.3464% (0.10 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 571 (1.68, 1.41, 19.78 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 0.0158, residual support = 0.0158: HG13 ILE 19 - QB ALA 93 8.33 +/- 0.46 69.382% * 17.4485% (0.86 0.02 0.02) = 79.154% kept HB3 MET 97 - QB ALA 93 9.81 +/- 0.21 26.307% * 10.0781% (0.50 0.02 0.02) = 17.335% HG3 ARG+ 84 - QB ALA 93 14.98 +/- 1.37 2.429% * 13.6040% (0.67 0.02 0.02) = 2.160% HB3 LYS+ 81 - QB ALA 93 18.38 +/- 1.30 0.681% * 14.2539% (0.70 0.02 0.02) = 0.635% T HB ILE 100 - QB ALA 93 18.49 +/- 0.32 0.581% * 7.9807% (0.39 0.02 0.02) = 0.303% HB3 LYS+ 66 - QB ALA 93 19.66 +/- 0.64 0.416% * 7.3182% (0.36 0.02 0.02) = 0.199% HD3 LYS+ 55 - QB ALA 93 23.93 +/- 1.77 0.148% * 17.8010% (0.88 0.02 0.02) = 0.172% HB3 MET 126 - QB ALA 93 29.17 +/- 4.30 0.056% * 11.5155% (0.57 0.02 0.02) = 0.042% Distance limit 4.83 A violated in 20 structures by 3.49 A, eliminated. Peak unassigned. Peak 572 (1.71, 1.15, 20.01 ppm): 3 chemical-shift based assignments, quality = 0.627, support = 0.75, residual support = 1.5: T HB2 GLN 16 - QB ALA 33 4.06 +/- 0.17 97.459% * 98.9961% (0.63 0.75 1.50) = 99.989% kept HG13 ILE 19 - QB ALA 33 7.69 +/- 0.59 2.514% * 0.4110% (0.10 0.02 0.02) = 0.011% HB ILE 48 - QB ALA 33 16.04 +/- 0.63 0.026% * 0.5930% (0.14 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 573 (1.62, 4.25, 61.41 ppm): 18 chemical-shift based assignments, quality = 0.727, support = 0.0164, residual support = 1.1: HG12 ILE 101 - HA PRO 59 7.98 +/- 2.24 60.143% * 11.6361% (0.89 0.02 1.34) = 81.972% kept HG LEU 23 - HA PRO 59 11.68 +/- 1.98 6.918% * 11.3299% (0.86 0.02 0.02) = 9.180% HG LEU 43 - HA VAL 94 10.80 +/- 0.80 10.761% * 2.4647% (0.19 0.02 0.02) = 3.107% HG LEU 43 - HA PRO 59 16.68 +/- 1.45 0.892% * 11.7139% (0.89 0.02 0.02) = 1.224% HB ILE 68 - HA PRO 59 15.88 +/- 1.84 0.850% * 11.7139% (0.89 0.02 0.02) = 1.166% HD3 LYS+ 32 - HA VAL 94 10.98 +/- 0.34 8.504% * 0.7624% (0.06 0.02 0.02) = 0.759% HG LEU 23 - HA VAL 94 14.71 +/- 1.28 1.996% * 2.3839% (0.18 0.02 0.02) = 0.557% HB3 ARG+ 22 - HA VAL 94 11.50 +/- 0.60 6.679% * 0.6160% (0.05 0.02 0.02) = 0.482% HG2 LYS+ 110 - HA PRO 59 17.81 +/- 3.21 0.524% * 7.1206% (0.54 0.02 0.02) = 0.437% HB ILE 68 - HA VAL 94 16.02 +/- 0.45 0.993% * 2.4647% (0.19 0.02 0.02) = 0.287% HB VAL 122 - HA PRO 59 20.96 +/- 2.19 0.173% * 11.7139% (0.89 0.02 0.02) = 0.237% HB3 ARG+ 22 - HA PRO 59 16.91 +/- 1.26 0.561% * 2.9274% (0.22 0.02 0.02) = 0.192% HG3 LYS+ 78 - HA PRO 59 23.56 +/- 1.36 0.095% * 10.8373% (0.83 0.02 0.02) = 0.121% HG12 ILE 101 - HA VAL 94 18.67 +/- 0.82 0.401% * 2.4484% (0.19 0.02 0.02) = 0.115% HD3 LYS+ 32 - HA PRO 59 21.01 +/- 1.13 0.184% * 3.6235% (0.28 0.02 0.02) = 0.078% HG3 LYS+ 78 - HA VAL 94 21.31 +/- 1.17 0.185% * 2.2803% (0.17 0.02 0.02) = 0.050% HB VAL 122 - HA VAL 94 23.86 +/- 2.06 0.097% * 2.4647% (0.19 0.02 0.02) = 0.028% HG2 LYS+ 110 - HA VAL 94 26.86 +/- 2.85 0.044% * 1.4983% (0.11 0.02 0.02) = 0.008% Distance limit 5.31 A violated in 19 structures by 2.68 A, eliminated. Peak unassigned. Peak 574 (1.41, 4.32, 61.41 ppm): 13 chemical-shift based assignments, quality = 0.169, support = 0.0171, residual support = 8.12: HD3 LYS+ 20 - HA ILE 29 6.72 +/- 0.64 88.787% * 6.4326% (0.20 0.02 9.49) = 85.565% kept QB ALA 93 - HA ILE 29 12.58 +/- 0.37 2.367% * 10.6055% (0.33 0.02 0.02) = 3.762% HD3 LYS+ 44 - HA ILE 29 13.39 +/- 1.43 2.174% * 10.2123% (0.31 0.02 0.02) = 3.327% QG2 THR 38 - HA ILE 29 13.09 +/- 0.96 2.053% * 7.9093% (0.24 0.02 0.02) = 2.432% HG3 LYS+ 55 - HA ILE 29 12.93 +/- 1.35 2.443% * 5.9512% (0.18 0.02 0.02) = 2.178% QB ALA 91 - HA ILE 29 15.89 +/- 0.51 0.587% * 8.8782% (0.27 0.02 0.02) = 0.781% HG13 ILE 100 - HA ILE 29 16.83 +/- 0.73 0.427% * 10.6055% (0.33 0.02 0.02) = 0.678% HG LEU 67 - HA ILE 29 17.30 +/- 0.97 0.388% * 10.9650% (0.34 0.02 0.02) = 0.637% QB ALA 37 - HA ILE 29 18.73 +/- 1.02 0.241% * 12.1182% (0.37 0.02 0.02) = 0.438% HG13 ILE 68 - HA ILE 29 17.45 +/- 1.06 0.365% * 2.1412% (0.07 0.02 0.02) = 0.117% HG LEU 90 - HA ILE 29 21.01 +/- 1.52 0.128% * 2.7220% (0.08 0.02 0.02) = 0.052% HD3 LYS+ 113 - HA ILE 29 28.76 +/- 2.22 0.018% * 6.4326% (0.20 0.02 0.02) = 0.018% HG3 LYS+ 113 - HA ILE 29 28.00 +/- 2.24 0.021% * 5.0264% (0.15 0.02 0.02) = 0.016% Distance limit 5.00 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 575 (1.32, 1.16, 19.85 ppm): 3 chemical-shift based assignments, quality = 0.189, support = 0.0199, residual support = 0.0199: QG2 THR 46 - QB ALA 33 9.81 +/- 0.59 98.454% * 55.3726% (0.19 0.02 0.02) = 99.356% kept QB ALA 103 - QB ALA 33 21.80 +/- 0.73 0.832% * 29.1975% (0.10 0.02 0.02) = 0.443% HB2 LYS+ 55 - QB ALA 33 22.40 +/- 0.81 0.714% * 15.4299% (0.05 0.02 0.02) = 0.201% Distance limit 4.23 A violated in 20 structures by 5.57 A, eliminated. Peak unassigned. Peak 576 (1.23, 1.23, 19.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 577 (1.15, 1.14, 19.89 ppm): 1 diagonal assignment: QB ALA 33 - QB ALA 33 (0.31) kept Peak 578 (1.03, 1.02, 20.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (0.86, 1.15, 19.88 ppm): 6 chemical-shift based assignments, quality = 0.0635, support = 0.0111, residual support = 0.0111: QG2 VAL 13 - QB ALA 33 5.07 +/- 0.77 73.695% * 12.2517% (0.11 0.02 0.02) = 55.318% kept QD1 LEU 90 - QB ALA 33 6.66 +/- 1.17 23.903% * 29.8014% (0.28 0.02 0.02) = 43.643% QG1 VAL 80 - QB ALA 33 9.53 +/- 0.80 2.345% * 6.6348% (0.06 0.02 0.02) = 0.953% QG2 ILE 100 - QB ALA 33 18.46 +/- 0.42 0.037% * 29.7352% (0.28 0.02 0.02) = 0.068% QG2 VAL 125 - QB ALA 33 22.53 +/- 3.24 0.017% * 15.6792% (0.15 0.02 0.02) = 0.016% HG2 LYS+ 117 - QB ALA 33 30.47 +/- 3.58 0.003% * 5.8977% (0.06 0.02 0.02) = 0.001% Distance limit 5.15 A violated in 12 structures by 0.30 A, eliminated. Peak unassigned. Peak 581 (0.75, 3.52, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.84, support = 1.2, residual support = 18.0: O HG3 LYS+ 44 - HA LYS+ 44 2.36 +/- 0.20 99.187% * 96.8512% (0.84 1.20 18.04) = 99.995% kept QG1 VAL 40 - HA LYS+ 44 6.24 +/- 0.88 0.491% * 0.5549% (0.29 0.02 11.17) = 0.003% QG2 ILE 48 - HA LYS+ 44 6.45 +/- 0.42 0.283% * 0.7455% (0.39 0.02 0.02) = 0.002% HG3 LYS+ 66 - HA LYS+ 44 10.37 +/- 1.23 0.020% * 1.2350% (0.64 0.02 0.02) = 0.000% QD1 ILE 68 - HA LYS+ 44 10.69 +/- 1.07 0.020% * 0.6133% (0.32 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 582 (0.74, 1.15, 20.06 ppm): 7 chemical-shift based assignments, quality = 0.331, support = 0.013, residual support = 0.013: QG1 VAL 40 - QB ALA 33 11.28 +/- 1.04 58.839% * 17.1841% (0.51 0.02 0.02) = 64.761% kept HG3 LYS+ 44 - QB ALA 33 14.19 +/- 1.34 16.980% * 13.1618% (0.39 0.02 0.02) = 14.314% QG2 ILE 48 - QB ALA 33 14.79 +/- 0.60 11.608% * 13.1427% (0.39 0.02 0.02) = 9.772% QD1 ILE 68 - QB ALA 33 16.97 +/- 0.43 5.094% * 18.1658% (0.54 0.02 0.02) = 5.927% HG3 LYS+ 66 - QB ALA 33 20.49 +/- 1.13 1.700% * 24.5213% (0.73 0.02 0.02) = 2.670% QG2 ILE 101 - QB ALA 33 18.23 +/- 0.38 3.363% * 6.8686% (0.20 0.02 0.02) = 1.480% HG LEU 74 - QB ALA 33 19.53 +/- 1.05 2.416% * 6.9556% (0.21 0.02 0.02) = 1.076% Distance limit 5.50 A violated in 20 structures by 5.79 A, eliminated. Peak unassigned. Peak 584 (0.70, 0.70, 19.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 585 (8.34, 4.13, 61.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 586 (8.24, 1.35, 19.51 ppm): 11 chemical-shift based assignments, quality = 0.654, support = 1.63, residual support = 4.08: HN GLU- 12 - QB ALA 11 3.17 +/- 0.70 39.230% * 93.0674% (0.66 1.63 4.10) = 99.704% kept O HN ALA 11 - QB ALA 11 2.86 +/- 0.11 60.043% * 0.1759% (0.10 0.02 5.98) = 0.288% HN GLN 16 - QB ALA 11 6.19 +/- 0.92 0.712% * 0.3889% (0.22 0.02 1.29) = 0.008% HN VAL 94 - QB ALA 11 11.98 +/- 1.51 0.014% * 0.3170% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - QB ALA 11 18.07 +/- 2.00 0.002% * 1.1176% (0.64 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 11 24.33 +/- 1.05 0.000% * 1.1176% (0.64 0.02 0.02) = 0.000% HN SER 49 - QB ALA 11 23.99 +/- 1.12 0.000% * 0.9130% (0.53 0.02 0.02) = 0.000% HN GLY 58 - QB ALA 11 28.36 +/- 1.51 0.000% * 1.0525% (0.61 0.02 0.02) = 0.000% HN ASP- 115 - QB ALA 11 33.91 +/- 2.34 0.000% * 0.7376% (0.42 0.02 0.02) = 0.000% HN THR 106 - QB ALA 11 38.16 +/- 1.42 0.000% * 0.8280% (0.48 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 11 35.66 +/- 1.21 0.000% * 0.2843% (0.16 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): 24 chemical-shift based assignments, quality = 0.544, support = 1.93, residual support = 5.98: O HA ALA 11 - QB ALA 11 2.12 +/- 0.01 97.484% * 86.8595% (0.54 1.93 5.98) = 99.988% kept HA GLU- 10 - QB ALA 11 3.94 +/- 0.10 2.417% * 0.4120% (0.25 0.02 5.60) = 0.012% HA LEU 90 - QB ALA 11 8.11 +/- 1.32 0.086% * 0.3093% (0.19 0.02 0.02) = 0.000% HA VAL 94 - QB ALA 11 11.56 +/- 1.17 0.005% * 0.5673% (0.34 0.02 0.02) = 0.000% HA GLU- 18 - QB ALA 11 10.83 +/- 0.89 0.007% * 0.1755% (0.11 0.02 0.02) = 0.000% HA SER 85 - QB ALA 11 17.43 +/- 1.53 0.000% * 0.6078% (0.37 0.02 0.02) = 0.000% HA ARG+ 84 - QB ALA 11 19.44 +/- 1.40 0.000% * 0.6078% (0.37 0.02 0.02) = 0.000% HA ALA 42 - QB ALA 11 19.76 +/- 1.36 0.000% * 0.2499% (0.15 0.02 0.02) = 0.000% HA GLU- 75 - QB ALA 11 25.93 +/- 1.33 0.000% * 0.9671% (0.59 0.02 0.02) = 0.000% HA VAL 65 - QB ALA 11 25.53 +/- 1.38 0.000% * 0.6883% (0.42 0.02 0.02) = 0.000% HA ASN 76 - QB ALA 11 27.01 +/- 1.44 0.000% * 0.9479% (0.57 0.02 0.02) = 0.000% HA PRO 52 - QB ALA 11 25.56 +/- 1.27 0.000% * 0.6078% (0.37 0.02 0.02) = 0.000% HA GLU- 56 - QB ALA 11 28.47 +/- 1.84 0.000% * 0.9822% (0.59 0.02 0.02) = 0.000% HA GLU- 64 - QB ALA 11 28.23 +/- 1.40 0.000% * 0.9479% (0.57 0.02 0.02) = 0.000% HD3 PRO 59 - QB ALA 11 27.46 +/- 1.30 0.000% * 0.6078% (0.37 0.02 0.02) = 0.000% HA ASN 119 - QB ALA 11 31.15 +/- 2.40 0.000% * 0.9671% (0.59 0.02 0.02) = 0.000% HA PRO 59 - QB ALA 11 29.92 +/- 1.10 0.000% * 0.6883% (0.42 0.02 0.02) = 0.000% HB3 SER 49 - QB ALA 11 25.97 +/- 1.18 0.000% * 0.2656% (0.16 0.02 0.02) = 0.000% HA GLU- 54 - QB ALA 11 28.88 +/- 1.32 0.000% * 0.4120% (0.25 0.02 0.02) = 0.000% HA SER 49 - QB ALA 11 25.81 +/- 1.11 0.000% * 0.1983% (0.12 0.02 0.02) = 0.000% HA VAL 122 - QB ALA 11 29.77 +/- 1.62 0.000% * 0.3761% (0.23 0.02 0.02) = 0.000% HA GLU- 107 - QB ALA 11 37.81 +/- 2.03 0.000% * 0.9671% (0.59 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 11 29.23 +/- 1.28 0.000% * 0.1755% (0.11 0.02 0.02) = 0.000% HA LYS+ 108 - QB ALA 11 35.48 +/- 2.39 0.000% * 0.4120% (0.25 0.02 0.02) = 0.000% Distance limit 3.94 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. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG13 ILE 68 - HA PRO 59 14.84 +/- 1.96 20.763% * 13.2577% (0.07 0.02 0.02) = 39.851% HG13 ILE 100 - HA PRO 59 13.09 +/- 1.61 42.508% * 2.9255% (0.02 0.02 0.02) = 18.003% QG2 THR 39 - HA PRO 59 17.63 +/- 1.15 7.754% * 14.6521% (0.08 0.02 0.02) = 16.448% HG3 ARG+ 22 - HA PRO 59 17.01 +/- 1.32 8.854% * 6.0774% (0.03 0.02 0.02) = 7.790% HB3 LYS+ 20 - HA PRO 59 19.87 +/- 0.84 3.525% * 10.7346% (0.06 0.02 0.02) = 5.478% HD3 LYS+ 20 - HA PRO 59 19.54 +/- 1.00 3.833% * 7.1956% (0.04 0.02 0.02) = 3.993% HG LEU 67 - HA PRO 59 17.02 +/- 1.34 8.637% * 2.5889% (0.01 0.02 0.02) = 3.237% HG2 LYS+ 78 - HA PRO 59 23.24 +/- 1.44 1.494% * 14.4902% (0.08 0.02 0.02) = 3.134% QB ALA 93 - HA PRO 59 23.31 +/- 0.77 1.343% * 2.9255% (0.02 0.02 0.02) = 0.569% QB ALA 11 - HA PRO 59 29.92 +/- 1.10 0.326% * 11.2975% (0.06 0.02 0.02) = 0.534% HB3 LEU 17 - HA PRO 59 27.87 +/- 0.79 0.472% * 7.7776% (0.04 0.02 0.02) = 0.532% HG3 LYS+ 81 - HA PRO 59 27.79 +/- 1.56 0.490% * 6.0774% (0.03 0.02 0.02) = 0.431% Peak unassigned. Peak 610 (1.40, 4.20, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 614 (1.36, 1.36, 19.50 ppm): 1 diagonal assignment: QB ALA 11 - QB ALA 11 (0.63) kept Peak 637 (0.96, 0.96, 19.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (0.83, 4.13, 61.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 652 (0.55, 0.94, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 660 (9.67, 4.27, 60.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (8.47, 1.37, 18.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 674 (8.29, 1.37, 18.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 675 (7.77, 1.43, 18.94 ppm): 5 chemical-shift based assignments, quality = 0.289, support = 0.0173, residual support = 0.0173: HN VAL 87 - QB ALA 91 7.61 +/- 1.23 93.380% * 10.9447% (0.33 0.02 0.02) = 86.466% kept HN ALA 37 - QB ALA 91 12.62 +/- 0.62 5.646% * 25.6922% (0.79 0.02 0.02) = 12.273% HN THR 46 - QB ALA 91 17.73 +/- 0.70 0.737% * 12.0421% (0.37 0.02 0.02) = 0.751% HN VAL 125 - QB ALA 91 24.68 +/- 4.15 0.139% * 24.5208% (0.75 0.02 0.02) = 0.288% HN SER 124 - QB ALA 91 25.36 +/- 2.51 0.098% * 26.8002% (0.82 0.02 0.02) = 0.222% Distance limit 4.05 A violated in 20 structures by 3.56 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 2.13 +/- 0.01 99.213% * 85.1133% (0.93 1.00 1.00) = 99.984% kept HA SER 88 - QB ALA 91 5.43 +/- 0.88 0.578% * 1.7836% (0.97 0.02 0.02) = 0.012% HA THR 95 - QB ALA 91 6.19 +/- 0.42 0.180% * 1.5031% (0.82 0.02 0.02) = 0.003% HA PRO 86 - QB ALA 91 9.31 +/- 1.22 0.021% * 0.6754% (0.37 0.02 0.02) = 0.000% HA HIS+ 14 - QB ALA 91 10.98 +/- 0.46 0.006% * 0.4487% (0.25 0.02 0.02) = 0.000% T HA ALA 37 - QB ALA 91 13.63 +/- 0.90 0.002% * 1.3067% (0.71 0.02 0.02) = 0.000% HA SER 27 - QB ALA 91 18.17 +/- 0.61 0.000% * 1.3752% (0.75 0.02 0.02) = 0.000% HA TRP 51 - QB ALA 91 19.47 +/- 0.69 0.000% * 1.0188% (0.56 0.02 0.02) = 0.000% HA2 GLY 26 - QB ALA 91 19.79 +/- 0.76 0.000% * 0.4487% (0.25 0.02 0.02) = 0.000% HA ASN 57 - QB ALA 91 26.19 +/- 1.38 0.000% * 1.5609% (0.85 0.02 0.02) = 0.000% HA LYS+ 60 - QB ALA 91 25.20 +/- 1.36 0.000% * 1.0915% (0.60 0.02 0.02) = 0.000% HA PRO 112 - QB ALA 91 24.97 +/- 1.02 0.000% * 0.9468% (0.52 0.02 0.02) = 0.000% HB THR 61 - QB ALA 91 25.09 +/- 1.03 0.000% * 0.6138% (0.34 0.02 0.02) = 0.000% HA PRO 104 - QB ALA 91 30.37 +/- 0.60 0.000% * 1.3067% (0.71 0.02 0.02) = 0.000% HA PRO 116 - QB ALA 91 28.75 +/- 2.47 0.000% * 0.8068% (0.44 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 678 (4.26, 4.25, 60.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 679 (4.24, 1.37, 18.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 680 (4.08, 4.26, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 689 (1.46, 4.38, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 690 (1.37, 4.34, 60.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 691 (1.42, 1.42, 19.01 ppm): 1 diagonal assignment: QB ALA 91 - QB ALA 91 (0.98) kept Peak 698 (8.60, 1.56, 18.49 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 2.59, residual support = 13.3: HN THR 39 - QB ALA 42 3.69 +/- 0.36 98.206% * 97.6195% (0.64 2.59 13.34) = 99.986% kept HN VAL 80 - QB ALA 42 7.77 +/- 0.67 1.627% * 0.7057% (0.60 0.02 0.02) = 0.012% HN LYS+ 20 - QB ALA 42 11.21 +/- 0.59 0.161% * 1.1532% (0.99 0.02 0.02) = 0.002% HN VAL 73 - QB ALA 42 19.23 +/- 0.78 0.006% * 0.5216% (0.45 0.02 0.02) = 0.000% Distance limit 5.08 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 = 4.65, residual support = 20.9: HN LEU 43 - QB ALA 42 2.73 +/- 0.14 99.998% * 98.8293% (0.71 4.65 20.87) = 100.000% kept HN SER 27 - QB ALA 42 18.42 +/- 0.99 0.001% * 0.3082% (0.51 0.02 0.02) = 0.000% HN MET 126 - QB ALA 42 24.58 +/- 4.28 0.000% * 0.5542% (0.92 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 42 20.81 +/- 1.13 0.001% * 0.3082% (0.51 0.02 0.02) = 0.000% Distance limit 5.13 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 = 17.0: O HN ALA 42 - QB ALA 42 2.18 +/- 0.05 99.967% * 98.1806% (0.64 3.63 17.01) = 100.000% kept HN ALA 37 - QB ALA 42 8.39 +/- 0.47 0.033% * 0.6068% (0.72 0.02 0.02) = 0.000% HN VAL 125 - QB ALA 42 22.19 +/- 3.81 0.000% * 0.6386% (0.76 0.02 0.02) = 0.000% HN SER 124 - QB ALA 42 22.01 +/- 2.60 0.000% * 0.5740% (0.68 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 701 (4.23, 1.56, 18.49 ppm): 18 chemical-shift based assignments, quality = 0.99, support = 3.25, residual support = 17.0: O HA ALA 42 - QB ALA 42 2.15 +/- 0.01 99.966% * 94.1005% (0.99 3.25 17.01) = 100.000% kept HA GLU- 18 - QB ALA 42 9.92 +/- 0.59 0.011% * 0.5604% (0.96 0.02 0.02) = 0.000% HA SER 49 - QB ALA 42 11.69 +/- 0.33 0.004% * 0.5692% (0.97 0.02 0.02) = 0.000% HB3 SER 49 - QB ALA 42 10.82 +/- 0.43 0.006% * 0.2579% (0.44 0.02 0.02) = 0.000% HA GLU- 12 - QB ALA 42 14.69 +/- 1.89 0.001% * 0.3288% (0.56 0.02 0.02) = 0.000% HA PRO 59 - QB ALA 42 15.31 +/- 0.65 0.001% * 0.4438% (0.76 0.02 0.02) = 0.000% HA ASN 76 - QB ALA 42 14.65 +/- 1.18 0.001% * 0.2604% (0.44 0.02 0.02) = 0.000% HA GLU- 64 - QB ALA 42 12.18 +/- 0.98 0.003% * 0.0896% (0.15 0.02 0.02) = 0.000% HA GLU- 75 - QB ALA 42 13.38 +/- 0.77 0.002% * 0.1017% (0.17 0.02 0.02) = 0.000% HA GLU- 54 - QB ALA 42 17.69 +/- 0.66 0.000% * 0.5604% (0.96 0.02 0.02) = 0.000% HA GLU- 10 - QB ALA 42 17.96 +/- 1.25 0.000% * 0.5604% (0.96 0.02 0.02) = 0.000% HA ASP- 82 - QB ALA 42 13.47 +/- 0.65 0.002% * 0.1017% (0.17 0.02 0.02) = 0.000% HA GLU- 56 - QB ALA 42 15.69 +/- 1.57 0.001% * 0.2179% (0.37 0.02 0.02) = 0.000% HA ALA 11 - QB ALA 42 16.93 +/- 1.59 0.001% * 0.3055% (0.52 0.02 0.02) = 0.000% HA ASN 119 - QB ALA 42 19.01 +/- 1.98 0.000% * 0.2387% (0.41 0.02 0.02) = 0.000% HA LYS+ 108 - QB ALA 42 23.39 +/- 1.55 0.000% * 0.5604% (0.96 0.02 0.02) = 0.000% HA GLU- 109 - QB ALA 42 23.24 +/- 1.29 0.000% * 0.5037% (0.86 0.02 0.02) = 0.000% HA GLU- 107 - QB ALA 42 25.13 +/- 1.26 0.000% * 0.2387% (0.41 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.186, support = 0.47, residual support = 2.17: HA THR 38 - QB ALA 42 4.68 +/- 0.29 65.270% * 43.5939% (0.30 0.75 3.47) = 62.685% kept HB THR 38 - QB ALA 42 5.32 +/- 0.51 33.924% * 49.9056% (0.19 1.34 3.47) = 37.297% HB3 SER 49 - QB ALA 42 10.82 +/- 0.43 0.418% * 0.8172% (0.21 0.02 0.02) = 0.008% HB3 SER 85 - QB ALA 42 14.48 +/- 1.08 0.078% * 2.4365% (0.62 0.02 0.02) = 0.004% HB THR 95 - QB ALA 42 11.63 +/- 0.53 0.275% * 0.6596% (0.17 0.02 0.02) = 0.004% HA VAL 13 - QB ALA 42 16.37 +/- 0.88 0.035% * 2.5872% (0.66 0.02 0.02) = 0.002% 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 705 (1.56, 1.56, 18.48 ppm): 1 diagonal assignment: QB ALA 42 - QB ALA 42 (0.99) kept Peak 707 (1.37, 4.22, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 708 (1.16, 1.56, 18.54 ppm): 7 chemical-shift based assignments, quality = 0.727, support = 3.69, residual support = 20.9: HB2 LEU 43 - QB ALA 42 4.13 +/- 0.26 98.482% * 97.8678% (0.73 3.69 20.87) = 99.994% kept QB ALA 33 - QB ALA 42 9.42 +/- 0.57 0.782% * 0.5067% (0.69 0.02 0.02) = 0.004% HG3 LYS+ 32 - QB ALA 42 10.18 +/- 0.87 0.566% * 0.1653% (0.23 0.02 0.02) = 0.001% HG3 PRO 59 - QB ALA 42 14.19 +/- 1.37 0.078% * 0.6398% (0.88 0.02 0.02) = 0.001% HB2 LEU 74 - QB ALA 42 14.25 +/- 0.87 0.070% * 0.2488% (0.34 0.02 0.02) = 0.000% QG2 THR 106 - QB ALA 42 21.65 +/- 1.66 0.005% * 0.4554% (0.62 0.02 0.02) = 0.000% HD3 LYS+ 111 - QB ALA 42 17.83 +/- 0.97 0.018% * 0.1161% (0.16 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 710 (1.07, 1.56, 18.56 ppm): 1 chemical-shift based assignment, quality = 0.596, support = 0.02, residual support = 0.02: QG2 THR 95 - QB ALA 42 9.87 +/- 0.70 100.000% *100.0000% (0.60 0.02 0.02) = 100.000% kept Distance limit 5.24 A violated in 20 structures by 4.63 A, eliminated. Peak unassigned. Peak 712 (0.93, 1.56, 18.58 ppm): Eliminated by volume filter. No tentative assignment possible. 15 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 62 - QB ALA 42 5.50 +/- 0.56 42.263% * 5.4131% (0.41 0.02 0.02) = 43.547% QG2 VAL 80 - QB ALA 42 6.43 +/- 0.70 17.545% * 10.5200% (0.80 0.02 0.02) = 35.133% QG2 VAL 40 - QB ALA 42 5.69 +/- 0.26 32.063% * 2.2008% (0.17 0.02 0.02) = 13.432% QD1 LEU 17 - QB ALA 42 9.09 +/- 0.52 2.053% * 9.6466% (0.73 0.02 0.02) = 3.770% QG2 ILE 29 - QB ALA 42 8.87 +/- 0.74 2.622% * 3.7934% (0.29 0.02 0.02) = 1.894% QG1 VAL 47 - QB ALA 42 9.07 +/- 0.24 1.978% * 2.7730% (0.21 0.02 0.02) = 1.044% QD1 LEU 67 - QB ALA 42 10.28 +/- 0.64 0.953% * 3.4325% (0.26 0.02 0.02) = 0.623% HB2 ARG+ 84 - QB ALA 42 16.04 +/- 1.67 0.082% * 10.2659% (0.78 0.02 0.02) = 0.160% HG12 ILE 68 - QB ALA 42 16.45 +/- 1.07 0.060% * 11.1210% (0.85 0.02 0.02) = 0.127% QG2 VAL 87 - QB ALA 42 13.07 +/- 0.84 0.235% * 2.2008% (0.17 0.02 0.02) = 0.098% QG2 VAL 73 - QB ALA 42 15.83 +/- 0.69 0.071% * 4.1738% (0.32 0.02 0.02) = 0.057% QG2 VAL 105 - QB ALA 42 19.85 +/- 1.49 0.020% * 9.9736% (0.76 0.02 0.02) = 0.039% QG1 VAL 105 - QB ALA 42 19.39 +/- 1.02 0.021% * 9.2890% (0.71 0.02 0.02) = 0.037% HG3 LYS+ 117 - QB ALA 42 21.12 +/- 4.11 0.024% * 4.1738% (0.32 0.02 0.02) = 0.019% HG3 LYS+ 110 - QB ALA 42 22.87 +/- 1.99 0.009% * 11.0225% (0.84 0.02 0.02) = 0.018% Peak unassigned. Peak 715 (0.39, 3.87, 59.82 ppm): 2 chemical-shift based assignments, quality = 0.455, support = 2.12, residual support = 8.71: HG12 ILE 48 - HA GLU- 45 3.35 +/- 1.16 50.247% * 52.5953% (0.86 4.01 16.49) = 52.842% kept T QD1 ILE 48 - HA GLU- 45 3.07 +/- 0.67 49.753% * 47.4047% (0.86 3.61 16.49) = 47.158% Distance limit 5.47 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 = 2.95, residual support = 8.7: O HN ALA 103 - QB ALA 103 2.62 +/- 0.24 99.898% * 97.3905% (0.58 2.95 8.70) = 99.999% kept HN LYS+ 108 - QB ALA 103 9.60 +/- 1.11 0.060% * 0.9457% (0.83 0.02 0.02) = 0.001% HN GLU- 109 - QB ALA 103 10.35 +/- 1.50 0.041% * 0.5736% (0.50 0.02 0.02) = 0.000% HN GLY 71 - QB ALA 103 17.24 +/- 1.12 0.002% * 1.0902% (0.95 0.02 0.02) = 0.000% Distance limit 3.89 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 = 6.2, residual support = 72.8: O HN GLU- 45 - HA GLU- 45 2.72 +/- 0.02 96.213% * 94.4172% (0.37 6.20 72.83) = 99.966% kept HN SER 49 - HA GLU- 45 4.70 +/- 0.13 3.731% * 0.8114% (1.00 0.02 0.02) = 0.033% HN GLY 58 - HA GLU- 45 10.21 +/- 1.00 0.043% * 0.7831% (0.96 0.02 0.02) = 0.000% HN LEU 67 - HA GLU- 45 13.30 +/- 1.06 0.008% * 0.7277% (0.89 0.02 0.02) = 0.000% HN LYS+ 81 - HA GLU- 45 16.17 +/- 0.71 0.002% * 0.7277% (0.89 0.02 0.02) = 0.000% HN VAL 94 - HA GLU- 45 19.43 +/- 0.56 0.001% * 0.5249% (0.64 0.02 0.02) = 0.000% HN VAL 105 - HA GLU- 45 20.34 +/- 1.17 0.001% * 0.4921% (0.60 0.02 0.02) = 0.000% HN ASP- 115 - HA GLU- 45 21.60 +/- 3.49 0.001% * 0.2256% (0.28 0.02 0.02) = 0.000% HN GLU- 12 - HA GLU- 45 24.10 +/- 1.57 0.000% * 0.6497% (0.80 0.02 0.02) = 0.000% HN THR 106 - HA GLU- 45 23.89 +/- 1.98 0.000% * 0.2768% (0.34 0.02 0.02) = 0.000% HN ALA 11 - HA GLU- 45 25.26 +/- 1.16 0.000% * 0.3638% (0.45 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 718 (8.26, 3.69, 59.69 ppm): 10 chemical-shift based assignments, quality = 0.392, support = 5.42, residual support = 63.8: O HN LYS+ 81 - HA LYS+ 81 2.79 +/- 0.02 99.956% * 96.0042% (0.39 5.42 63.82) = 100.000% kept HN ASN 89 - HA LYS+ 81 11.41 +/- 2.03 0.035% * 0.3540% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HA LYS+ 81 14.36 +/- 0.56 0.006% * 0.3540% (0.39 0.02 0.02) = 0.000% HN GLN 16 - HA LYS+ 81 19.12 +/- 1.56 0.001% * 0.7289% (0.81 0.02 0.02) = 0.000% HN GLU- 12 - HA LYS+ 81 19.59 +/- 2.83 0.001% * 0.4471% (0.49 0.02 0.02) = 0.000% HN ASP- 115 - HA LYS+ 81 22.62 +/- 2.14 0.000% * 0.7827% (0.87 0.02 0.02) = 0.000% HN SER 49 - HA LYS+ 81 22.23 +/- 0.53 0.000% * 0.1758% (0.19 0.02 0.02) = 0.000% HN GLY 58 - HA LYS+ 81 27.03 +/- 0.85 0.000% * 0.2694% (0.30 0.02 0.02) = 0.000% HN THR 106 - HA LYS+ 81 33.64 +/- 2.27 0.000% * 0.7621% (0.84 0.02 0.02) = 0.000% HN ASP- 28 - HA LYS+ 81 26.58 +/- 1.18 0.000% * 0.1218% (0.13 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 719 (4.53, 1.30, 18.21 ppm): 5 chemical-shift based assignments, quality = 0.934, support = 2.81, residual support = 8.7: O HA ALA 103 - QB ALA 103 2.11 +/- 0.01 99.995% * 98.8213% (0.93 2.81 8.70) = 100.000% kept HA LYS+ 55 - QB ALA 103 11.58 +/- 0.80 0.004% * 0.1818% (0.24 0.02 0.02) = 0.000% HB THR 46 - QB ALA 103 15.14 +/- 0.88 0.001% * 0.4716% (0.63 0.02 0.02) = 0.000% HA LEU 17 - QB ALA 103 25.40 +/- 0.60 0.000% * 0.4128% (0.55 0.02 0.02) = 0.000% HB THR 79 - QB ALA 103 22.54 +/- 1.27 0.000% * 0.1125% (0.15 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 720 (4.50, 4.38, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 721 (4.25, 4.36, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 722 (3.87, 3.87, 59.81 ppm): 1 diagonal assignment: HA GLU- 45 - HA GLU- 45 (0.95) kept Peak 723 (3.76, 1.30, 18.20 ppm): 2 chemical-shift based assignments, quality = 0.752, support = 3.39, residual support = 14.8: T HD3 PRO 104 - QB ALA 103 2.65 +/- 0.54 99.997% * 99.6548% (0.75 3.39 14.82) = 100.000% kept HA LEU 43 - QB ALA 103 18.09 +/- 1.00 0.003% * 0.3452% (0.44 0.02 0.02) = 0.000% Distance limit 4.86 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 = 14.8: T HD2 PRO 104 - QB ALA 103 2.19 +/- 0.60 99.959% * 98.3677% (0.24 2.93 14.82) = 99.999% kept T HD2 PRO 112 - QB ALA 103 12.65 +/- 1.17 0.041% * 1.6323% (0.58 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.05, 3.87, 59.76 ppm): 16 chemical-shift based assignments, quality = 0.608, support = 3.01, residual support = 44.8: O HB2 GLU- 45 - HA GLU- 45 2.97 +/- 0.06 38.664% * 70.1237% (0.99 4.90 72.83) = 61.540% kept O HB3 GLU- 45 - HA GLU- 45 2.75 +/- 0.09 59.981% * 28.2473% (0.45 4.36 72.83) = 38.457% HB VAL 62 - HA GLU- 45 5.71 +/- 0.69 1.279% * 0.1085% (0.37 0.02 16.57) = 0.003% HG3 GLU- 64 - HA GLU- 45 9.96 +/- 0.55 0.029% * 0.0938% (0.32 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 45 9.88 +/- 1.03 0.033% * 0.0418% (0.14 0.02 0.02) = 0.000% HB3 GLU- 54 - HA GLU- 45 13.86 +/- 1.26 0.004% * 0.1188% (0.41 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 45 16.19 +/- 1.22 0.002% * 0.2040% (0.70 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 45 14.31 +/- 0.84 0.003% * 0.0721% (0.25 0.02 0.02) = 0.000% HB ILE 101 - HA GLU- 45 15.34 +/- 0.95 0.002% * 0.0804% (0.28 0.02 0.02) = 0.000% HG3 PRO 86 - HA GLU- 45 19.99 +/- 1.75 0.000% * 0.2734% (0.94 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 45 18.92 +/- 1.26 0.001% * 0.1972% (0.68 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 45 16.81 +/- 1.03 0.001% * 0.0452% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA GLU- 45 22.74 +/- 2.13 0.000% * 0.2209% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA GLU- 45 22.01 +/- 1.54 0.000% * 0.0446% (0.15 0.02 0.02) = 0.000% HB3 GLU- 10 - HA GLU- 45 27.36 +/- 2.01 0.000% * 0.0892% (0.31 0.02 0.02) = 0.000% HB3 GLU- 107 - HA GLU- 45 24.11 +/- 1.69 0.000% * 0.0391% (0.13 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.78, 1.29, 59.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 728 (1.67, 3.69, 59.64 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 4.3, residual support = 63.8: O T HB3 LYS+ 81 - HA LYS+ 81 3.02 +/- 0.01 99.860% * 97.1882% (0.94 4.30 63.82) = 99.999% kept HG3 ARG+ 84 - HA LYS+ 81 10.07 +/- 0.68 0.081% * 0.4488% (0.93 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 81 11.94 +/- 1.27 0.034% * 0.3288% (0.68 0.02 0.02) = 0.000% HB3 MET 97 - HA LYS+ 81 14.06 +/- 0.93 0.011% * 0.4061% (0.84 0.02 0.02) = 0.000% HB3 MET 126 - HA LYS+ 81 22.91 +/- 7.44 0.010% * 0.4283% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LYS+ 81 16.81 +/- 0.60 0.003% * 0.3460% (0.72 0.02 0.02) = 0.000% HB ILE 100 - HA LYS+ 81 21.14 +/- 0.69 0.001% * 0.3626% (0.75 0.02 0.02) = 0.000% HB3 ARG+ 22 - HA LYS+ 81 20.54 +/- 1.06 0.001% * 0.1129% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 55 - HA LYS+ 81 34.18 +/- 1.37 0.000% * 0.3782% (0.79 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.60, 1.33, 59.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 733 (1.32, 3.69, 59.61 ppm): 3 chemical-shift based assignments, quality = 0.883, support = 0.0189, residual support = 0.0189: QG2 THR 46 - HA LYS+ 81 16.79 +/- 0.89 90.042% * 53.3390% (0.93 0.02 0.02) = 94.541% kept QB ALA 103 - HA LYS+ 81 25.20 +/- 0.97 8.256% * 30.1981% (0.53 0.02 0.02) = 4.908% HB2 LYS+ 55 - HA LYS+ 81 32.66 +/- 0.83 1.702% * 16.4629% (0.29 0.02 0.02) = 0.551% Distance limit 4.92 A violated in 20 structures by 11.87 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 = 4.19, residual support = 34.1: HN GLN 102 - QG2 ILE 101 2.79 +/- 0.20 99.908% * 99.5682% (0.82 4.19 34.08) = 100.000% kept HN GLN 102 - QG2 ILE 68 10.76 +/- 0.75 0.041% * 0.2077% (0.36 0.02 0.02) = 0.000% HN PHE 21 - QG2 ILE 101 11.21 +/- 0.42 0.025% * 0.0880% (0.15 0.02 0.02) = 0.000% HN PHE 21 - QG2 ILE 68 11.39 +/- 0.47 0.025% * 0.0385% (0.07 0.02 0.02) = 0.000% HN ASP- 36 - QG2 ILE 68 18.93 +/- 0.78 0.001% * 0.0297% (0.05 0.02 0.02) = 0.000% HN ASP- 36 - QG2 ILE 101 23.40 +/- 0.43 0.000% * 0.0680% (0.12 0.02 0.02) = 0.000% Distance limit 4.66 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 = 0.463, support = 0.016, residual support = 0.322: HN LYS+ 60 - QG2 ILE 101 6.12 +/- 0.98 77.164% * 14.7126% (0.58 0.02 0.40) = 80.237% kept HN ASN 57 - QG2 ILE 101 7.74 +/- 0.50 21.582% * 11.8072% (0.46 0.02 0.02) = 18.010% HN LYS+ 60 - QG2 ILE 68 13.79 +/- 1.12 0.630% * 22.3060% (0.88 0.02 0.02) = 0.994% HN LYS+ 32 - QG2 ILE 68 16.02 +/- 0.46 0.270% * 20.0492% (0.79 0.02 0.02) = 0.383% HN LYS+ 32 - QG2 ILE 101 16.55 +/- 0.47 0.215% * 13.2241% (0.52 0.02 0.02) = 0.201% HN ASN 57 - QG2 ILE 68 18.14 +/- 0.85 0.139% * 17.9010% (0.70 0.02 0.02) = 0.175% Distance limit 4.59 A violated in 20 structures by 1.53 A, eliminated. Peak unassigned. Peak 748 (8.75, 0.86, 17.86 ppm): 4 chemical-shift based assignments, quality = 0.339, support = 4.64, residual support = 21.1: HN ILE 101 - QG2 ILE 100 2.59 +/- 0.36 99.984% * 98.7704% (0.34 4.64 21.11) = 100.000% kept HN VAL 62 - QG2 ILE 100 13.05 +/- 0.80 0.009% * 0.4651% (0.37 0.02 0.02) = 0.000% HN GLU- 56 - QG2 ILE 100 13.89 +/- 0.74 0.006% * 0.4043% (0.32 0.02 0.02) = 0.000% HN PHE 34 - QG2 ILE 100 19.95 +/- 0.54 0.001% * 0.3602% (0.29 0.02 0.02) = 0.000% Distance limit 4.73 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 = 2.03, residual support = 9.67: HN GLY 71 - QG2 ILE 68 3.02 +/- 0.61 99.856% * 98.6350% (0.42 2.03 9.67) = 99.999% kept HN LYS+ 108 - QG2 ILE 101 11.76 +/- 1.61 0.095% * 0.2888% (0.12 0.02 0.02) = 0.000% HN LYS+ 108 - QG2 ILE 68 12.89 +/- 1.84 0.039% * 0.4447% (0.19 0.02 0.02) = 0.000% HN GLY 71 - QG2 ILE 101 14.69 +/- 1.09 0.010% * 0.6314% (0.27 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 750 (8.09, 4.37, 59.12 ppm): 10 chemical-shift based assignments, quality = 0.257, support = 4.07, residual support = 14.9: O HN SER 88 - HA SER 88 2.63 +/- 0.30 96.436% * 91.8236% (0.26 4.07 14.93) = 99.989% kept HN GLY 26 - HA SER 27 4.81 +/- 0.59 3.562% * 0.2646% (0.15 0.02 6.59) = 0.011% HN VAL 122 - HA SER 88 21.29 +/- 1.83 0.000% * 1.4122% (0.80 0.02 0.02) = 0.000% HN CYS 121 - HA SER 88 22.28 +/- 2.33 0.000% * 1.0626% (0.60 0.02 0.02) = 0.000% HN LYS+ 110 - HA SER 27 23.99 +/- 2.58 0.000% * 1.0970% (0.62 0.02 0.02) = 0.000% HN SER 88 - HA SER 27 22.20 +/- 1.47 0.000% * 0.4663% (0.27 0.02 0.02) = 0.000% HN VAL 122 - HA SER 27 27.57 +/- 0.78 0.000% * 1.4580% (0.83 0.02 0.02) = 0.000% HN CYS 121 - HA SER 27 28.26 +/- 1.58 0.000% * 1.0970% (0.62 0.02 0.02) = 0.000% HN LYS+ 110 - HA SER 88 28.21 +/- 1.70 0.000% * 1.0626% (0.60 0.02 0.02) = 0.000% HN GLY 26 - HA SER 88 23.69 +/- 1.45 0.000% * 0.2563% (0.15 0.02 0.02) = 0.000% Distance limit 5.09 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 = 3.79, residual support = 7.58: HN LYS+ 72 - QG2 ILE 68 2.53 +/- 0.23 99.991% * 98.7667% (0.50 3.79 7.58) = 100.000% kept HN LEU 43 - QG2 ILE 68 14.31 +/- 0.85 0.004% * 0.5556% (0.53 0.02 0.02) = 0.000% HN LYS+ 72 - QG2 ILE 101 14.75 +/- 0.64 0.003% * 0.3279% (0.31 0.02 0.02) = 0.000% HN LEU 43 - QG2 ILE 101 15.05 +/- 0.48 0.003% * 0.3498% (0.33 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 752 (6.96, 4.28, 59.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 753 (4.98, 0.68, 17.96 ppm): 10 chemical-shift based assignments, quality = 0.531, support = 5.31, residual support = 111.5: O HA ILE 68 - QG2 ILE 68 2.50 +/- 0.13 87.954% * 97.0203% (0.53 5.31 111.60) = 99.917% kept HA SER 69 - QG2 ILE 68 3.60 +/- 0.23 11.576% * 0.5969% (0.87 0.02 8.78) = 0.081% HA MET 97 - QG2 ILE 68 6.16 +/- 0.42 0.453% * 0.4373% (0.64 0.02 0.02) = 0.002% HA ILE 68 - QG2 ILE 101 12.43 +/- 0.48 0.006% * 0.2400% (0.35 0.02 0.02) = 0.000% HA MET 97 - QG2 ILE 101 13.09 +/- 0.36 0.005% * 0.2873% (0.42 0.02 0.02) = 0.000% HA SER 69 - QG2 ILE 101 14.55 +/- 0.48 0.002% * 0.3922% (0.57 0.02 0.02) = 0.000% HA PRO 31 - QG2 ILE 68 15.25 +/- 0.41 0.002% * 0.4137% (0.60 0.02 0.02) = 0.000% HA PRO 31 - QG2 ILE 101 15.17 +/- 0.43 0.002% * 0.2718% (0.40 0.02 0.02) = 0.000% HA ALA 33 - QG2 ILE 68 17.76 +/- 0.51 0.001% * 0.2054% (0.30 0.02 0.02) = 0.000% HA ALA 33 - QG2 ILE 101 20.12 +/- 0.45 0.000% * 0.1350% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 754 (4.95, 0.71, 17.82 ppm): 8 chemical-shift based assignments, quality = 0.878, support = 5.25, residual support = 141.4: O HA ILE 101 - QG2 ILE 101 2.50 +/- 0.18 96.699% * 98.6815% (0.88 5.25 141.45) = 99.994% kept HA HIS+ 98 - QG2 ILE 68 4.74 +/- 0.46 2.724% * 0.1829% (0.43 0.02 33.03) = 0.005% HA MET 97 - QG2 ILE 68 6.16 +/- 0.42 0.516% * 0.0585% (0.14 0.02 0.02) = 0.000% HA HIS+ 98 - QG2 ILE 101 10.27 +/- 0.33 0.023% * 0.3761% (0.88 0.02 0.02) = 0.000% HA ILE 101 - QG2 ILE 68 9.91 +/- 0.66 0.032% * 0.1829% (0.43 0.02 0.02) = 0.000% HA MET 97 - QG2 ILE 101 13.09 +/- 0.36 0.005% * 0.1203% (0.28 0.02 0.02) = 0.000% HA ALA 33 - QG2 ILE 68 17.76 +/- 0.51 0.001% * 0.1302% (0.30 0.02 0.02) = 0.000% HA ALA 33 - QG2 ILE 101 20.12 +/- 0.45 0.000% * 0.2677% (0.63 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 756 (4.54, 4.39, 59.28 ppm): 10 chemical-shift based assignments, quality = 0.62, support = 0.019, residual support = 0.019: HA LEU 17 - HA SER 88 8.12 +/- 0.98 84.664% * 22.0939% (0.65 0.02 0.02) = 94.861% kept HA LYS+ 55 - HA SER 27 12.36 +/- 1.51 9.196% * 8.1467% (0.24 0.02 0.02) = 3.799% HB THR 46 - HA SER 27 14.02 +/- 0.95 3.725% * 2.2202% (0.07 0.02 0.02) = 0.419% HA ALA 103 - HA SER 27 18.58 +/- 1.26 0.725% * 9.3709% (0.28 0.02 0.02) = 0.344% HA LEU 17 - HA SER 27 20.27 +/- 0.54 0.408% * 10.9969% (0.33 0.02 0.02) = 0.228% HA LYS+ 78 - HA SER 88 18.97 +/- 2.15 0.678% * 5.0182% (0.15 0.02 0.02) = 0.173% HB THR 46 - HA SER 88 19.54 +/- 1.62 0.478% * 4.4607% (0.13 0.02 0.02) = 0.108% HA ALA 103 - HA SER 88 30.64 +/- 1.47 0.033% * 18.8272% (0.56 0.02 0.02) = 0.032% HA LYS+ 55 - HA SER 88 30.25 +/- 1.36 0.035% * 16.3675% (0.48 0.02 0.02) = 0.029% HA LYS+ 78 - HA SER 27 28.25 +/- 1.06 0.057% * 2.4978% (0.07 0.02 0.02) = 0.007% Distance limit 4.93 A violated in 20 structures by 3.19 A, eliminated. Peak unassigned. Peak 757 (4.47, 0.86, 17.88 ppm): 9 chemical-shift based assignments, quality = 0.379, support = 5.86, residual support = 86.9: O HA ILE 100 - QG2 ILE 100 2.44 +/- 0.18 94.392% * 98.3858% (0.38 5.86 86.88) = 99.980% kept HA GLN 102 - QG2 ILE 100 4.14 +/- 0.48 5.595% * 0.3358% (0.38 0.02 0.02) = 0.020% HA SER 77 - QG2 ILE 100 12.69 +/- 1.02 0.006% * 0.1408% (0.16 0.02 0.02) = 0.000% HA GLU- 50 - QG2 ILE 100 15.41 +/- 0.39 0.002% * 0.1802% (0.20 0.02 0.02) = 0.000% HA CYS 123 - QG2 ILE 100 15.01 +/- 1.17 0.002% * 0.1408% (0.16 0.02 0.02) = 0.000% HA MET 118 - QG2 ILE 100 17.18 +/- 2.12 0.001% * 0.1169% (0.13 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 ILE 100 19.60 +/- 0.47 0.000% * 0.3072% (0.35 0.02 0.02) = 0.000% HA MET 126 - QG2 ILE 100 20.50 +/- 1.58 0.000% * 0.3396% (0.38 0.02 0.02) = 0.000% HB THR 79 - QG2 ILE 100 17.96 +/- 0.67 0.001% * 0.0529% (0.06 0.02 0.02) = 0.000% Distance limit 4.30 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): 34 chemical-shift based assignments, quality = 0.809, support = 1.77, residual support = 1.33: T HA PRO 59 - QG2 ILE 101 5.13 +/- 1.74 56.015% * 84.8095% (0.82 1.78 1.34) = 99.183% kept HA GLU- 54 - QG2 ILE 101 5.26 +/- 0.90 37.392% * 0.9665% (0.83 0.02 0.02) = 0.755% T HA SER 49 - QG2 ILE 101 8.04 +/- 0.60 1.615% * 0.7895% (0.68 0.02 0.02) = 0.027% HA GLU- 56 - QG2 ILE 101 9.68 +/- 0.61 0.521% * 0.6379% (0.55 0.02 0.02) = 0.007% HA GLU- 75 - QG2 ILE 68 7.91 +/- 0.46 1.700% * 0.1389% (0.12 0.02 0.95) = 0.005% T HA LYS+ 108 - QG2 ILE 101 11.80 +/- 1.69 0.228% * 0.9665% (0.83 0.02 0.02) = 0.005% T HA GLU- 109 - QG2 ILE 101 12.12 +/- 2.23 0.268% * 0.5980% (0.51 0.02 0.02) = 0.003% T HA GLU- 107 - QG2 ILE 101 12.27 +/- 1.70 0.208% * 0.6773% (0.58 0.02 0.02) = 0.003% T HB3 SER 49 - QG2 ILE 101 10.35 +/- 0.66 0.344% * 0.3817% (0.33 0.02 0.02) = 0.003% HA GLU- 109 - QG2 ILE 68 10.98 +/- 1.99 0.426% * 0.2244% (0.19 0.02 0.02) = 0.002% HA LYS+ 108 - QG2 ILE 68 11.86 +/- 2.06 0.255% * 0.3626% (0.31 0.02 0.02) = 0.002% HA ASN 76 - QG2 ILE 68 10.57 +/- 0.31 0.288% * 0.2687% (0.23 0.02 0.02) = 0.002% HA GLU- 64 - QG2 ILE 101 11.66 +/- 1.00 0.199% * 0.3363% (0.29 0.02 0.02) = 0.001% HA GLU- 75 - QG2 ILE 101 13.13 +/- 0.68 0.082% * 0.3701% (0.32 0.02 0.02) = 0.001% HA ALA 42 - QG2 ILE 101 15.49 +/- 0.57 0.030% * 0.8553% (0.73 0.02 0.02) = 0.001% HA ASN 119 - QG2 ILE 68 13.51 +/- 1.48 0.085% * 0.2541% (0.22 0.02 0.02) = 0.000% T HA PRO 59 - QG2 ILE 68 14.84 +/- 1.65 0.043% * 0.3571% (0.31 0.02 0.02) = 0.000% T HA ASN 76 - QG2 ILE 101 16.68 +/- 0.85 0.019% * 0.7160% (0.61 0.02 0.02) = 0.000% HA GLU- 107 - QG2 ILE 68 14.76 +/- 1.87 0.050% * 0.2541% (0.22 0.02 0.02) = 0.000% HA GLU- 64 - QG2 ILE 68 12.90 +/- 0.28 0.088% * 0.1262% (0.11 0.02 0.02) = 0.000% HA GLU- 54 - QG2 ILE 68 16.38 +/- 0.78 0.022% * 0.3626% (0.31 0.02 0.02) = 0.000% HA GLU- 18 - QG2 ILE 68 15.67 +/- 0.43 0.028% * 0.2827% (0.24 0.02 0.02) = 0.000% T HA GLU- 18 - QG2 ILE 101 18.55 +/- 0.31 0.010% * 0.7535% (0.65 0.02 0.02) = 0.000% T HA ASN 119 - QG2 ILE 101 19.39 +/- 2.02 0.010% * 0.6773% (0.58 0.02 0.02) = 0.000% T HA SER 49 - QG2 ILE 68 16.26 +/- 0.98 0.023% * 0.2963% (0.25 0.02 0.02) = 0.000% HA ALA 42 - QG2 ILE 68 16.54 +/- 0.83 0.021% * 0.3209% (0.28 0.02 0.02) = 0.000% HB3 SER 49 - QG2 ILE 68 17.97 +/- 1.09 0.013% * 0.1432% (0.12 0.02 0.02) = 0.000% HA GLU- 56 - QG2 ILE 68 19.83 +/- 1.18 0.007% * 0.2393% (0.21 0.02 0.02) = 0.000% HA GLU- 10 - QG2 ILE 68 23.10 +/- 1.33 0.003% * 0.3626% (0.31 0.02 0.02) = 0.000% T HA GLU- 10 - QG2 ILE 101 28.10 +/- 1.02 0.001% * 0.9665% (0.83 0.02 0.02) = 0.000% HA ALA 11 - QG2 ILE 68 23.97 +/- 0.91 0.002% * 0.2963% (0.25 0.02 0.02) = 0.000% HA ALA 11 - QG2 ILE 101 28.25 +/- 0.89 0.001% * 0.7895% (0.68 0.02 0.02) = 0.000% HA GLU- 12 - QG2 ILE 101 25.89 +/- 0.95 0.001% * 0.3043% (0.26 0.02 0.02) = 0.000% HA GLU- 12 - QG2 ILE 68 22.77 +/- 1.23 0.003% * 0.1142% (0.10 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 6 structures by 0.71 A, kept. Peak 760 (4.15, 0.67, 17.97 ppm): 20 chemical-shift based assignments, quality = 0.26, support = 1.18, residual support = 5.06: HA2 GLY 71 - QG2 ILE 68 3.92 +/- 0.38 27.439% * 60.5850% (0.50 2.25 9.67) = 52.364% kept HA VAL 73 - QG2 ILE 68 3.55 +/- 0.51 48.758% * 30.9037% (0.16 3.52 16.81) = 47.463% HD2 PRO 59 - QG2 ILE 101 4.40 +/- 0.92 20.739% * 0.2295% (0.21 0.02 1.34) = 0.150% HA ARG+ 53 - QG2 ILE 101 6.48 +/- 0.90 2.265% * 0.1552% (0.14 0.02 0.02) = 0.011% HA LYS+ 110 - QG2 ILE 68 9.07 +/- 2.01 0.355% * 0.4671% (0.43 0.02 0.02) = 0.005% T HA VAL 105 - QG2 ILE 101 9.21 +/- 0.70 0.188% * 0.4266% (0.39 0.02 0.02) = 0.003% T HB3 SER 49 - QG2 ILE 101 10.35 +/- 0.66 0.077% * 0.5573% (0.51 0.02 0.02) = 0.001% HA VAL 87 - QG2 ILE 68 12.17 +/- 1.24 0.038% * 0.8859% (0.82 0.02 0.02) = 0.001% HB THR 106 - QG2 ILE 101 12.41 +/- 0.93 0.032% * 0.4266% (0.39 0.02 0.02) = 0.000% HB2 SER 88 - QG2 ILE 68 13.94 +/- 1.38 0.015% * 0.7416% (0.68 0.02 0.02) = 0.000% HA LYS+ 110 - QG2 ILE 101 12.82 +/- 1.37 0.029% * 0.2937% (0.27 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 ILE 68 13.86 +/- 1.31 0.014% * 0.3650% (0.34 0.02 0.02) = 0.000% HA VAL 105 - QG2 ILE 68 16.62 +/- 0.77 0.005% * 0.6786% (0.63 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 ILE 101 14.81 +/- 0.91 0.009% * 0.3386% (0.31 0.02 0.02) = 0.000% HB THR 106 - QG2 ILE 68 17.47 +/- 1.36 0.004% * 0.6786% (0.63 0.02 0.02) = 0.000% HB3 SER 49 - QG2 ILE 68 17.97 +/- 1.09 0.003% * 0.8863% (0.82 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 ILE 68 15.03 +/- 0.97 0.009% * 0.2469% (0.23 0.02 0.02) = 0.000% T HA VAL 73 - QG2 ILE 101 13.06 +/- 0.63 0.019% * 0.1105% (0.10 0.02 0.02) = 0.000% T HA VAL 87 - QG2 ILE 101 21.47 +/- 1.19 0.001% * 0.5570% (0.51 0.02 0.02) = 0.000% HB2 SER 88 - QG2 ILE 101 22.26 +/- 1.83 0.001% * 0.4663% (0.43 0.02 0.02) = 0.000% Distance limit 5.39 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 = 2.25, residual support = 9.67: T HA1 GLY 71 - QG2 ILE 68 2.60 +/- 0.38 99.814% * 94.6722% (0.77 2.25 9.67) = 100.000% kept HA VAL 80 - QG2 ILE 68 11.87 +/- 0.63 0.016% * 0.7985% (0.73 0.02 0.02) = 0.000% T HA ILE 48 - QG2 ILE 101 8.34 +/- 0.82 0.116% * 0.0854% (0.08 0.02 0.02) = 0.000% HA VAL 40 - QG2 ILE 68 12.65 +/- 0.76 0.010% * 0.7724% (0.70 0.02 0.02) = 0.000% T HA VAL 62 - QG2 ILE 101 11.66 +/- 0.83 0.017% * 0.2275% (0.21 0.02 0.02) = 0.000% T HA1 GLY 71 - QG2 ILE 101 13.50 +/- 0.86 0.006% * 0.5235% (0.48 0.02 0.02) = 0.000% HA VAL 62 - QG2 ILE 68 13.98 +/- 0.62 0.006% * 0.3661% (0.33 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 ILE 68 16.82 +/- 0.43 0.002% * 0.8884% (0.81 0.02 0.02) = 0.000% T HA VAL 40 - QG2 ILE 101 15.27 +/- 0.50 0.003% * 0.4801% (0.44 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 ILE 101 16.18 +/- 0.46 0.002% * 0.5522% (0.50 0.02 0.02) = 0.000% HA ILE 48 - QG2 ILE 68 14.04 +/- 1.28 0.006% * 0.1374% (0.13 0.02 0.02) = 0.000% HA VAL 80 - QG2 ILE 101 18.30 +/- 0.50 0.001% * 0.4963% (0.45 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 770 (2.71, 4.29, 17.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 772 (2.24, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 780 (1.68, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 781 (1.66, 0.86, 17.87 ppm): 9 chemical-shift based assignments, quality = 0.391, support = 4.44, residual support = 86.9: O T HB ILE 100 - QG2 ILE 100 2.11 +/- 0.02 99.881% * 97.5647% (0.39 4.44 86.88) = 99.999% kept HB3 LYS+ 66 - QG2 ILE 100 6.99 +/- 0.67 0.094% * 0.4482% (0.40 0.02 0.02) = 0.000% HB3 ARG+ 22 - QG2 ILE 100 9.11 +/- 0.63 0.017% * 0.3719% (0.33 0.02 0.02) = 0.000% HB3 MET 97 - QG2 ILE 100 11.01 +/- 0.31 0.005% * 0.4029% (0.36 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 ILE 100 13.72 +/- 0.91 0.001% * 0.3190% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 55 - QG2 ILE 100 15.70 +/- 1.06 0.001% * 0.1291% (0.11 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 100 15.45 +/- 0.57 0.001% * 0.0919% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 81 - QG2 ILE 100 19.97 +/- 0.61 0.000% * 0.3004% (0.27 0.02 0.02) = 0.000% HB3 MET 126 - QG2 ILE 100 21.18 +/- 1.50 0.000% * 0.3719% (0.33 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.63, 0.71, 17.86 ppm): 18 chemical-shift based assignments, quality = 0.42, support = 3.59, residual support = 111.4: O T HB ILE 68 - QG2 ILE 68 2.11 +/- 0.02 88.126% * 90.0059% (0.42 3.60 111.60) = 99.845% kept O HG12 ILE 101 - QG2 ILE 101 3.05 +/- 0.25 11.415% * 1.0517% (0.88 0.02 141.45) = 0.151% HG LEU 23 - QG2 ILE 101 6.45 +/- 1.31 0.247% * 1.0897% (0.92 0.02 0.02) = 0.003% HB VAL 122 - QG2 ILE 68 7.92 +/- 1.10 0.044% * 0.5004% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 68 8.62 +/- 2.36 0.094% * 0.1849% (0.16 0.02 0.02) = 0.000% HB3 ARG+ 22 - QG2 ILE 68 7.95 +/- 0.79 0.038% * 0.2639% (0.22 0.02 0.02) = 0.000% T HB ILE 68 - QG2 ILE 101 10.67 +/- 0.56 0.006% * 1.0263% (0.86 0.02 0.02) = 0.000% HG12 ILE 101 - QG2 ILE 68 9.96 +/- 0.80 0.009% * 0.5128% (0.43 0.02 0.02) = 0.000% HB3 ARG+ 22 - QG2 ILE 101 10.51 +/- 0.57 0.006% * 0.5411% (0.45 0.02 0.02) = 0.000% HG LEU 23 - QG2 ILE 68 10.78 +/- 0.64 0.005% * 0.5313% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 101 12.50 +/- 2.18 0.004% * 0.3792% (0.32 0.02 0.02) = 0.000% HG LEU 43 - QG2 ILE 68 12.43 +/- 0.95 0.002% * 0.5004% (0.42 0.02 0.02) = 0.000% HG LEU 43 - QG2 ILE 101 14.14 +/- 1.11 0.001% * 1.0263% (0.86 0.02 0.02) = 0.000% HB VAL 122 - QG2 ILE 101 16.47 +/- 1.17 0.000% * 1.0263% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG2 ILE 68 13.88 +/- 0.71 0.001% * 0.3724% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG2 ILE 101 20.52 +/- 0.72 0.000% * 0.7637% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 32 - QG2 ILE 101 17.64 +/- 0.96 0.000% * 0.1505% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 32 - QG2 ILE 68 19.14 +/- 0.65 0.000% * 0.0734% (0.06 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 786 (1.40, 0.86, 17.83 ppm): 14 chemical-shift based assignments, quality = 0.548, support = 4.63, residual support = 86.9: O HG13 ILE 100 - QG2 ILE 100 2.38 +/- 0.14 97.844% * 97.2779% (0.55 4.63 86.88) = 99.996% kept HG13 ILE 68 - QG2 ILE 100 5.17 +/- 0.78 2.091% * 0.1728% (0.23 0.02 0.02) = 0.004% HG LEU 67 - QG2 ILE 100 10.17 +/- 0.60 0.018% * 0.4193% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 44 - QG2 ILE 100 10.57 +/- 1.07 0.017% * 0.2211% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 20 - QG2 ILE 100 13.67 +/- 0.62 0.003% * 0.3510% (0.46 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG2 ILE 100 11.55 +/- 1.78 0.014% * 0.0736% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 113 - QG2 ILE 100 12.32 +/- 1.48 0.007% * 0.1048% (0.14 0.02 0.02) = 0.000% QB ALA 93 - QG2 ILE 100 16.37 +/- 0.29 0.001% * 0.4203% (0.55 0.02 0.02) = 0.000% QG2 THR 38 - QG2 ILE 100 14.98 +/- 0.71 0.002% * 0.1434% (0.19 0.02 0.02) = 0.000% QB ALA 37 - QG2 ILE 100 18.70 +/- 0.97 0.000% * 0.3879% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 55 - QG2 ILE 100 15.15 +/- 1.31 0.002% * 0.0936% (0.12 0.02 0.02) = 0.000% QG2 THR 39 - QG2 ILE 100 15.70 +/- 0.70 0.001% * 0.1048% (0.14 0.02 0.02) = 0.000% QB ALA 91 - QG2 ILE 100 18.04 +/- 0.41 0.001% * 0.1728% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 78 - QG2 ILE 100 17.51 +/- 0.65 0.001% * 0.0569% (0.07 0.02 0.02) = 0.000% Distance limit 4.38 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 = 5.44, residual support = 141.3: O T HG13 ILE 101 - QG2 ILE 101 2.76 +/- 0.24 80.512% * 97.4387% (0.54 5.44 141.45) = 99.884% kept QB ALA 103 - QG2 ILE 101 3.64 +/- 0.44 18.759% * 0.4812% (0.72 0.02 0.02) = 0.115% HB2 LYS+ 55 - QG2 ILE 101 8.80 +/- 0.85 0.095% * 0.5201% (0.78 0.02 0.02) = 0.001% HB3 LEU 74 - QG2 ILE 68 6.68 +/- 0.56 0.509% * 0.0704% (0.11 0.02 7.52) = 0.000% QG2 THR 46 - QG2 ILE 101 9.30 +/- 0.64 0.062% * 0.1778% (0.27 0.02 0.02) = 0.000% HG13 ILE 101 - QG2 ILE 68 10.69 +/- 0.67 0.029% * 0.1176% (0.18 0.02 0.02) = 0.000% QB ALA 103 - QG2 ILE 68 12.06 +/- 0.55 0.013% * 0.1580% (0.24 0.02 0.02) = 0.000% T HB3 LEU 74 - QG2 ILE 101 15.46 +/- 0.90 0.003% * 0.2143% (0.32 0.02 0.02) = 0.000% QG2 THR 46 - QG2 ILE 68 12.42 +/- 0.74 0.011% * 0.0584% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 32 - QG2 ILE 101 16.93 +/- 0.64 0.002% * 0.1300% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 81 - QG2 ILE 68 16.39 +/- 0.72 0.002% * 0.1038% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 55 - QG2 ILE 68 19.86 +/- 1.04 0.001% * 0.1708% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 81 - QG2 ILE 101 23.48 +/- 0.83 0.000% * 0.3162% (0.48 0.02 0.02) = 0.000% HG2 LYS+ 32 - QG2 ILE 68 18.02 +/- 0.67 0.001% * 0.0427% (0.06 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.458, support = 1.66, residual support = 4.37: O HN ASP- 28 - HA SER 27 3.15 +/- 0.46 34.247% * 76.4043% (0.69 2.49 6.53) = 66.827% kept O HN ASN 89 - HA SER 88 2.75 +/- 0.52 65.474% * 19.8358% (0.21 2.08 4.68) = 33.169% HN ALA 91 - HA SER 88 7.35 +/- 0.56 0.258% * 0.5603% (0.62 0.02 0.02) = 0.004% HN VAL 99 - HA SER 27 11.67 +/- 0.74 0.017% * 0.5476% (0.61 0.02 0.02) = 0.000% HN VAL 99 - HA SER 88 16.95 +/- 1.29 0.002% * 0.3625% (0.40 0.02 0.02) = 0.000% HN ALA 91 - HA SER 27 21.67 +/- 0.66 0.000% * 0.8465% (0.94 0.02 0.02) = 0.000% HN ASP- 28 - HA SER 88 21.59 +/- 1.45 0.000% * 0.4069% (0.45 0.02 0.02) = 0.000% HN ASN 76 - HA SER 88 18.79 +/- 1.64 0.001% * 0.1729% (0.19 0.02 0.02) = 0.000% HN ASN 89 - HA SER 27 23.28 +/- 1.61 0.000% * 0.2887% (0.32 0.02 0.02) = 0.000% HN ASN 76 - HA SER 27 25.02 +/- 1.17 0.000% * 0.2613% (0.29 0.02 0.02) = 0.000% HN GLY 114 - HA SER 27 29.23 +/- 2.12 0.000% * 0.1885% (0.21 0.02 0.02) = 0.000% HN GLY 114 - HA SER 88 28.28 +/- 1.68 0.000% * 0.1247% (0.14 0.02 0.02) = 0.000% Distance limit 4.56 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 = 0.389, support = 1.01, residual support = 2.89: O T HB3 SER 27 - HA SER 27 2.83 +/- 0.21 38.777% * 53.3417% (0.77 2.00 5.74) = 50.448% kept O T HB3 SER 88 - HA SER 88 2.69 +/- 0.24 52.360% * 38.7390% (0.49 2.31 14.93) = 49.471% T HB2 SER 85 - HA SER 88 5.30 +/- 1.97 8.415% * 0.3608% (0.52 0.02 0.02) = 0.074% HD2 PRO 86 - HA SER 88 6.71 +/- 1.33 0.445% * 0.5883% (0.85 0.02 0.02) = 0.006% HD3 PRO 35 - HA SER 88 15.76 +/- 2.02 0.002% * 0.6317% (0.91 0.02 0.02) = 0.000% HA GLU- 45 - HA SER 27 18.99 +/- 0.71 0.000% * 0.5540% (0.80 0.02 0.02) = 0.000% HD2 PRO 86 - HA SER 27 21.16 +/- 2.66 0.000% * 0.5895% (0.85 0.02 0.02) = 0.000% T HB3 SER 77 - HA SER 88 21.51 +/- 2.37 0.000% * 0.3866% (0.56 0.02 0.02) = 0.000% HA GLU- 45 - HA SER 88 22.24 +/- 1.95 0.000% * 0.5529% (0.80 0.02 0.02) = 0.000% T HB3 SER 27 - HA SER 88 23.34 +/- 1.60 0.000% * 0.5324% (0.77 0.02 0.02) = 0.000% HD3 PRO 35 - HA SER 27 23.66 +/- 0.58 0.000% * 0.6330% (0.92 0.02 0.02) = 0.000% T HB3 SER 88 - HA SER 27 23.71 +/- 2.80 0.000% * 0.3360% (0.49 0.02 0.02) = 0.000% T HB2 SER 85 - HA SER 27 22.71 +/- 1.76 0.000% * 0.3616% (0.52 0.02 0.02) = 0.000% T HB3 SER 77 - HA SER 27 27.18 +/- 1.13 0.000% * 0.3873% (0.56 0.02 0.02) = 0.000% HD2 PRO 116 - HA SER 88 31.12 +/- 2.69 0.000% * 0.6151% (0.89 0.02 0.02) = 0.000% HA2 GLY 114 - HA SER 88 28.67 +/- 2.18 0.000% * 0.3866% (0.56 0.02 0.02) = 0.000% HA2 GLY 114 - HA SER 27 29.86 +/- 2.66 0.000% * 0.3873% (0.56 0.02 0.02) = 0.000% HD2 PRO 116 - HA SER 27 32.58 +/- 3.07 0.000% * 0.6163% (0.89 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 818 (1.37, 4.38, 59.17 ppm): 18 chemical-shift based assignments, quality = 0.377, support = 0.0108, residual support = 0.0108: HB3 LEU 17 - HA SER 88 7.57 +/- 1.34 44.011% * 6.5079% (0.70 0.02 0.02) = 53.944% kept HG3 ARG+ 22 - HA SER 27 8.26 +/- 1.44 31.277% * 5.0073% (0.54 0.02 0.02) = 29.497% HB3 LYS+ 20 - HA SER 27 11.30 +/- 0.48 3.418% * 6.6549% (0.71 0.02 0.02) = 4.284% HD3 LYS+ 20 - HA SER 27 8.92 +/- 0.38 14.039% * 1.5352% (0.16 0.02 0.02) = 4.059% QB ALA 11 - HA SER 88 13.28 +/- 1.34 1.606% * 7.6371% (0.82 0.02 0.02) = 2.310% HB3 LYS+ 20 - HA SER 88 13.42 +/- 1.17 1.503% * 7.5192% (0.81 0.02 0.02) = 2.128% HG3 LYS+ 81 - HA SER 88 14.56 +/- 2.83 1.076% * 5.6577% (0.61 0.02 0.02) = 1.147% QG2 THR 39 - HA SER 88 15.25 +/- 2.10 0.608% * 6.2388% (0.67 0.02 0.02) = 0.715% HG3 ARG+ 22 - HA SER 88 17.11 +/- 2.30 0.651% * 5.6577% (0.61 0.02 0.02) = 0.694% HG2 LYS+ 78 - HA SER 88 17.94 +/- 2.40 0.231% * 7.3703% (0.79 0.02 0.02) = 0.320% HD3 LYS+ 20 - HA SER 88 14.67 +/- 1.45 0.925% * 1.7346% (0.19 0.02 0.02) = 0.302% HG13 ILE 68 - HA SER 27 17.69 +/- 1.03 0.260% * 4.1825% (0.45 0.02 0.02) = 0.205% HG13 ILE 68 - HA SER 88 18.27 +/- 0.63 0.203% * 4.7257% (0.51 0.02 0.02) = 0.180% QG2 THR 39 - HA SER 27 21.94 +/- 1.08 0.071% * 5.5217% (0.59 0.02 0.02) = 0.074% HB3 LEU 17 - HA SER 27 22.30 +/- 0.56 0.057% * 5.7598% (0.62 0.02 0.02) = 0.062% QB ALA 11 - HA SER 27 23.59 +/- 1.59 0.043% * 6.7592% (0.73 0.02 0.02) = 0.055% HG2 LYS+ 78 - HA SER 27 29.48 +/- 1.03 0.011% * 6.5231% (0.70 0.02 0.02) = 0.014% HG3 LYS+ 81 - HA SER 27 30.59 +/- 1.64 0.009% * 5.0073% (0.54 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 20 structures by 2.07 A, eliminated. Peak unassigned. Peak 824 (0.89, 4.38, 59.13 ppm): 18 chemical-shift based assignments, quality = 0.778, support = 2.01, residual support = 14.6: QG2 VAL 87 - HA SER 88 3.80 +/- 0.23 93.306% * 88.7985% (0.78 2.01 14.58) = 99.955% kept QG1 VAL 80 - HA SER 88 9.29 +/- 2.51 1.977% * 1.1002% (0.97 0.02 0.02) = 0.026% QD1 LEU 90 - HA SER 88 7.44 +/- 1.16 4.173% * 0.2749% (0.24 0.02 0.02) = 0.014% QG2 VAL 40 - HA SER 88 11.86 +/- 1.61 0.142% * 0.8829% (0.78 0.02 0.02) = 0.002% QG1 VAL 47 - HA SER 27 11.01 +/- 0.82 0.179% * 0.6783% (0.60 0.02 0.02) = 0.001% QD1 LEU 67 - HA SER 88 12.94 +/- 0.97 0.069% * 0.7133% (0.63 0.02 0.02) = 0.001% QG2 ILE 100 - HA SER 27 12.94 +/- 0.77 0.068% * 0.2597% (0.23 0.02 0.02) = 0.000% QG2 VAL 125 - HA SER 88 19.64 +/- 5.02 0.017% * 0.9565% (0.84 0.02 0.02) = 0.000% QG2 VAL 87 - HA SER 27 16.38 +/- 1.03 0.017% * 0.7480% (0.66 0.02 0.02) = 0.000% QG2 VAL 40 - HA SER 27 16.58 +/- 0.97 0.015% * 0.7480% (0.66 0.02 0.02) = 0.000% QG1 VAL 47 - HA SER 88 17.20 +/- 1.50 0.013% * 0.8007% (0.71 0.02 0.02) = 0.000% QD1 LEU 67 - HA SER 27 17.82 +/- 0.77 0.010% * 0.6043% (0.53 0.02 0.02) = 0.000% QG1 VAL 80 - HA SER 27 20.14 +/- 1.30 0.005% * 0.9320% (0.82 0.02 0.02) = 0.000% QG2 ILE 100 - HA SER 88 19.31 +/- 1.17 0.006% * 0.3066% (0.27 0.02 0.02) = 0.000% QG2 VAL 125 - HA SER 27 25.85 +/- 1.41 0.001% * 0.8103% (0.71 0.02 0.02) = 0.000% QD1 LEU 90 - HA SER 27 21.68 +/- 1.08 0.003% * 0.2329% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA SER 88 31.48 +/- 3.46 0.000% * 0.6243% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA SER 27 35.57 +/- 3.13 0.000% * 0.5288% (0.47 0.02 0.02) = 0.000% Distance limit 5.10 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 = 2.96, residual support = 10.0: HN GLY 30 - QG2 ILE 29 3.16 +/- 0.43 99.994% * 99.2794% (0.83 2.96 10.04) = 100.000% kept HN THR 79 - QG2 ILE 29 16.63 +/- 0.94 0.006% * 0.7206% (0.89 0.02 0.02) = 0.000% Distance limit 4.61 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 = 3.67, residual support = 19.2: O HN LYS+ 63 - HA LYS+ 63 2.76 +/- 0.08 99.998% * 99.1235% (0.39 3.67 19.19) = 100.000% kept HN THR 38 - HA LYS+ 63 18.00 +/- 1.17 0.001% * 0.4978% (0.36 0.02 0.02) = 0.000% HD22 ASN 89 - HA LYS+ 63 26.90 +/- 3.75 0.000% * 0.3787% (0.27 0.02 0.02) = 0.000% Distance limit 5.08 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 = 4.43, residual support = 43.6: QD PHE 21 - QG2 ILE 29 2.29 +/- 0.50 99.985% * 99.1225% (0.82 4.43 43.60) = 100.000% kept HD22 ASN 15 - QG2 ILE 29 11.47 +/- 0.65 0.015% * 0.5310% (0.97 0.02 0.02) = 0.000% HD21 ASN 119 - QG2 ILE 29 21.87 +/- 2.50 0.000% * 0.3466% (0.64 0.02 0.02) = 0.000% Distance limit 4.98 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 = 4.15, residual support = 67.8: O T HA ILE 29 - QG2 ILE 29 3.01 +/- 0.12 99.922% * 98.8187% (0.96 4.15 67.76) = 100.000% kept HA ALA 93 - QG2 ILE 29 10.45 +/- 0.44 0.061% * 0.4819% (0.97 0.02 0.02) = 0.000% T HA ASP- 36 - QG2 ILE 29 13.27 +/- 0.79 0.014% * 0.2753% (0.55 0.02 0.02) = 0.000% HA CYS 121 - QG2 ILE 29 19.46 +/- 0.95 0.002% * 0.1658% (0.33 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 ILE 29 20.46 +/- 0.96 0.001% * 0.1082% (0.22 0.02 0.02) = 0.000% T HA THR 106 - QG2 ILE 29 21.80 +/- 0.87 0.001% * 0.1501% (0.30 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.10, 1.48, 17.39 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 2.31, residual support = 14.5: O T HA ALA 70 - QB ALA 70 2.13 +/- 0.02 99.998% * 96.8267% (0.98 2.31 14.52) = 100.000% kept HA THR 24 - QB ALA 70 14.38 +/- 1.03 0.001% * 0.6714% (0.78 0.02 0.02) = 0.000% T HA LYS+ 63 - QB ALA 70 20.00 +/- 0.81 0.000% * 0.8366% (0.97 0.02 0.02) = 0.000% HA THR 46 - QB ALA 70 19.57 +/- 0.74 0.000% * 0.7004% (0.82 0.02 0.02) = 0.000% HB3 SER 49 - QB ALA 70 22.47 +/- 0.92 0.000% * 0.6647% (0.77 0.02 0.02) = 0.000% HA ARG+ 53 - QB ALA 70 19.34 +/- 1.11 0.000% * 0.1867% (0.22 0.02 0.02) = 0.000% HD2 PRO 59 - QB ALA 70 19.03 +/- 1.24 0.000% * 0.1135% (0.13 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 865 (2.39, 0.94, 17.31 ppm): 7 chemical-shift based assignments, quality = 0.959, support = 3.83, residual support = 30.0: HB3 ASP- 28 - QG2 ILE 29 4.83 +/- 0.09 80.913% * 97.8785% (0.96 3.83 30.05) = 99.918% kept T HB3 GLU- 50 - QG2 ILE 29 6.48 +/- 0.56 15.651% * 0.3746% (0.70 0.02 0.02) = 0.074% HA1 GLY 58 - QG2 ILE 29 10.41 +/- 0.92 0.923% * 0.3650% (0.69 0.02 0.02) = 0.004% HG3 GLU- 50 - QG2 ILE 29 8.87 +/- 0.65 2.312% * 0.0903% (0.17 0.02 0.02) = 0.003% T HB3 PRO 35 - QG2 ILE 29 14.32 +/- 0.60 0.124% * 0.4309% (0.81 0.02 0.02) = 0.001% HB2 LYS+ 78 - QG2 ILE 29 17.16 +/- 0.96 0.043% * 0.4979% (0.93 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 ILE 29 17.81 +/- 0.70 0.033% * 0.3628% (0.68 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 1 structures by 0.01 A, kept. Peak 885 (2.10, 2.14, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (2.09, 2.09, 17.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (1.92, 0.95, 17.32 ppm): 14 chemical-shift based assignments, quality = 0.96, support = 3.88, residual support = 67.8: O T HB ILE 29 - QG2 ILE 29 2.12 +/- 0.01 99.142% * 96.1658% (0.96 3.88 67.76) = 99.999% kept HG3 PRO 31 - QG2 ILE 29 5.06 +/- 0.56 0.664% * 0.1018% (0.20 0.02 0.02) = 0.001% T HB2 LEU 23 - QG2 ILE 29 7.16 +/- 0.81 0.089% * 0.5131% (0.99 0.02 2.02) = 0.000% HB3 ARG+ 53 - QG2 ILE 29 6.96 +/- 0.76 0.098% * 0.2114% (0.41 0.02 0.02) = 0.000% HB3 GLU- 56 - QG2 ILE 29 13.34 +/- 1.24 0.002% * 0.5097% (0.99 0.02 0.02) = 0.000% HB3 GLN 102 - QG2 ILE 29 14.07 +/- 0.81 0.001% * 0.3533% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG2 ILE 29 12.95 +/- 0.79 0.002% * 0.1145% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG2 ILE 29 18.22 +/- 0.90 0.000% * 0.4461% (0.86 0.02 0.02) = 0.000% HB2 GLU- 10 - QG2 ILE 29 18.81 +/- 1.14 0.000% * 0.3533% (0.68 0.02 0.02) = 0.000% T HB2 GLU- 75 - QG2 ILE 29 17.01 +/- 0.95 0.000% * 0.1930% (0.37 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 ILE 29 19.37 +/- 0.75 0.000% * 0.3766% (0.73 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 ILE 29 17.81 +/- 0.70 0.000% * 0.1651% (0.32 0.02 0.02) = 0.000% HB2 PRO 116 - QG2 ILE 29 23.90 +/- 3.48 0.000% * 0.3533% (0.68 0.02 0.02) = 0.000% HB3 CYS 123 - QG2 ILE 29 23.37 +/- 1.87 0.000% * 0.1430% (0.28 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.79, 4.09, 58.63 ppm): 11 chemical-shift based assignments, quality = 0.365, support = 1.51, residual support = 9.68: O T HB3 LYS+ 63 - HA LYS+ 63 2.97 +/- 0.05 33.290% * 65.6352% (0.72 3.00 19.19) = 50.463% kept O HG3 LYS+ 63 - HA LYS+ 63 2.61 +/- 0.57 66.703% * 32.1558% (0.64 1.66 19.19) = 49.537% HG3 ARG+ 53 - HA LYS+ 63 16.71 +/- 0.99 0.001% * 0.3242% (0.54 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 63 17.12 +/- 5.07 0.004% * 0.0883% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA LYS+ 63 20.06 +/- 2.95 0.001% * 0.4376% (0.72 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA LYS+ 63 20.63 +/- 1.75 0.000% * 0.3066% (0.51 0.02 0.02) = 0.000% HB2 GLU- 109 - HA LYS+ 63 20.12 +/- 2.18 0.000% * 0.2001% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA LYS+ 63 20.35 +/- 3.54 0.001% * 0.0994% (0.16 0.02 0.02) = 0.000% HG2 PRO 31 - HA LYS+ 63 24.65 +/- 1.01 0.000% * 0.4004% (0.66 0.02 0.02) = 0.000% HB3 GLU- 18 - HA LYS+ 63 23.26 +/- 1.21 0.000% * 0.2001% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA LYS+ 63 22.46 +/- 1.43 0.000% * 0.1523% (0.25 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.74, 0.95, 17.40 ppm): 5 chemical-shift based assignments, quality = 0.503, support = 0.0129, residual support = 1.31: HB3 LEU 23 - QG2 ILE 29 7.77 +/- 0.76 65.243% * 23.4863% (0.78 0.02 2.02) = 64.734% kept HB ILE 48 - QG2 ILE 29 9.11 +/- 0.49 27.532% * 26.5986% (0.88 0.02 0.02) = 30.937% T HB2 LEU 17 - QG2 ILE 29 12.15 +/- 0.52 4.889% * 14.7936% (0.49 0.02 0.02) = 3.056% HB2 GLN 16 - QG2 ILE 29 13.69 +/- 0.43 2.265% * 12.6063% (0.42 0.02 0.02) = 1.206% HB2 LYS+ 117 - QG2 ILE 29 25.47 +/- 2.59 0.071% * 22.5153% (0.74 0.02 0.02) = 0.068% Distance limit 5.31 A violated in 20 structures by 2.46 A, eliminated. Peak unassigned. Peak 910 (1.58, 0.95, 17.36 ppm): 11 chemical-shift based assignments, quality = 0.332, support = 3.85, residual support = 67.6: O HG12 ILE 29 - QG2 ILE 29 2.43 +/- 0.20 64.206% * 92.8440% (0.33 3.86 67.76) = 99.825% kept O HG13 ILE 29 - QG2 ILE 29 2.73 +/- 0.34 35.096% * 0.2792% (0.19 0.02 67.76) = 0.164% HB ILE 19 - QG2 ILE 29 6.00 +/- 0.47 0.298% * 1.1296% (0.78 0.02 0.02) = 0.006% HB3 LYS+ 32 - QG2 ILE 29 6.51 +/- 0.43 0.177% * 1.2237% (0.85 0.02 0.02) = 0.004% HD3 LYS+ 32 - QG2 ILE 29 6.76 +/- 0.71 0.181% * 0.5295% (0.37 0.02 0.02) = 0.002% T QB ALA 42 - QG2 ILE 29 8.87 +/- 0.74 0.028% * 0.4812% (0.33 0.02 0.02) = 0.000% T HG LEU 17 - QG2 ILE 29 11.53 +/- 0.81 0.006% * 1.0781% (0.75 0.02 0.02) = 0.000% T HD3 LYS+ 60 - QG2 ILE 29 12.44 +/- 1.60 0.005% * 0.9691% (0.67 0.02 0.02) = 0.000% HB3 LEU 90 - QG2 ILE 29 14.55 +/- 0.88 0.002% * 0.3922% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 81 - QG2 ILE 29 19.04 +/- 1.47 0.000% * 0.8557% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 29 19.73 +/- 2.48 0.000% * 0.2177% (0.15 0.02 0.02) = 0.000% Distance limit 4.80 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 = 0.076, support = 0.0188, residual support = 0.0188: HB3 LYS+ 44 - HA LYS+ 63 8.79 +/- 1.05 97.028% * 11.0540% (0.08 0.02 0.02) = 94.213% kept HD3 LYS+ 108 - HA LYS+ 63 21.10 +/- 3.67 1.200% * 26.8284% (0.20 0.02 0.02) = 2.827% HB2 LYS+ 72 - HA LYS+ 63 21.57 +/- 1.11 0.527% * 25.9488% (0.19 0.02 0.02) = 1.202% HG3 LYS+ 72 - HA LYS+ 63 22.63 +/- 1.20 0.416% * 24.1140% (0.18 0.02 0.02) = 0.880% T QB ALA 70 - HA LYS+ 63 20.00 +/- 0.81 0.829% * 12.0548% (0.09 0.02 0.02) = 0.878% Distance limit 5.34 A violated in 20 structures by 3.46 A, eliminated. Peak unassigned. Peak 913 (1.48, 1.48, 17.38 ppm): 1 diagonal assignment: QB ALA 70 - QB ALA 70 (0.98) kept Peak 920 (1.15, 1.15, 17.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 923 (0.95, 0.94, 17.31 ppm): 1 diagonal assignment: QG2 ILE 29 - QG2 ILE 29 (0.99) kept Peak 926 (9.08, 4.13, 58.46 ppm): 4 chemical-shift based assignments, quality = 0.512, support = 4.38, residual support = 39.3: O HN GLU- 54 - HA ARG+ 53 3.62 +/- 0.02 99.520% * 98.9623% (0.51 4.38 39.26) = 99.999% kept HN LYS+ 66 - HA LYS+ 63 9.03 +/- 0.49 0.449% * 0.2769% (0.31 0.02 0.02) = 0.001% HN LYS+ 66 - HA ARG+ 53 14.89 +/- 1.09 0.023% * 0.5201% (0.59 0.02 0.02) = 0.000% HN GLU- 54 - HA LYS+ 63 17.79 +/- 1.05 0.008% * 0.2407% (0.27 0.02 0.02) = 0.000% Distance limit 4.95 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 = 5.4, residual support = 88.2: HN ILE 19 - QG2 ILE 19 3.77 +/- 0.08 52.537% * 99.2402% (0.96 5.41 88.31) = 99.848% kept HN MET 97 - QG2 ILE 19 4.44 +/- 0.31 20.594% * 0.3074% (0.80 0.02 1.49) = 0.121% HN PHE 21 - QG2 ILE 19 4.44 +/- 0.29 20.337% * 0.0498% (0.13 0.02 3.56) = 0.019% HN ARG+ 22 - QG2 ILE 19 6.12 +/- 0.21 2.885% * 0.0918% (0.24 0.02 0.02) = 0.005% HN THR 96 - QG2 ILE 19 5.99 +/- 0.28 3.360% * 0.0728% (0.19 0.02 0.02) = 0.005% HN LEU 17 - QG2 ILE 19 9.02 +/- 0.15 0.286% * 0.2381% (0.62 0.02 0.15) = 0.001% Distance limit 5.14 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 = 5.5, residual support = 24.6: HN LYS+ 20 - QG2 ILE 19 2.68 +/- 0.15 99.744% * 99.6123% (0.73 5.50 24.55) = 100.000% kept HN SER 85 - QG2 ILE 19 9.90 +/- 0.60 0.044% * 0.2235% (0.45 0.02 0.02) = 0.000% HN VAL 80 - QG2 ILE 19 8.71 +/- 0.90 0.126% * 0.0769% (0.15 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 19 8.93 +/- 0.59 0.086% * 0.0873% (0.17 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.44, 4.13, 58.51 ppm): 14 chemical-shift based assignments, quality = 0.657, support = 4.18, residual support = 36.2: O HN ARG+ 53 - HA ARG+ 53 2.82 +/- 0.03 99.975% * 96.7858% (0.66 4.18 36.16) = 100.000% kept HN GLU- 75 - HA LYS+ 63 13.08 +/- 0.94 0.012% * 0.2001% (0.28 0.02 0.02) = 0.000% HN LEU 74 - HA LYS+ 63 15.28 +/- 0.84 0.004% * 0.2471% (0.35 0.02 0.02) = 0.000% HN CYS 123 - HA LYS+ 63 18.68 +/- 2.48 0.002% * 0.2001% (0.28 0.02 0.02) = 0.000% HN LEU 74 - HA ARG+ 53 20.47 +/- 1.03 0.001% * 0.5431% (0.77 0.02 0.02) = 0.000% HN ARG+ 53 - HA LYS+ 63 17.59 +/- 0.86 0.002% * 0.2105% (0.30 0.02 0.02) = 0.000% HN GLU- 75 - HA ARG+ 53 20.36 +/- 1.09 0.001% * 0.4397% (0.62 0.02 0.02) = 0.000% HN GLU- 107 - HA ARG+ 53 21.25 +/- 1.89 0.001% * 0.2273% (0.32 0.02 0.02) = 0.000% HN GLU- 107 - HA LYS+ 63 19.50 +/- 2.40 0.001% * 0.1034% (0.15 0.02 0.02) = 0.000% HN HIS+ 14 - HA ARG+ 53 24.49 +/- 0.79 0.000% * 0.2948% (0.42 0.02 0.02) = 0.000% HN CYS 123 - HA ARG+ 53 27.36 +/- 1.22 0.000% * 0.4397% (0.62 0.02 0.02) = 0.000% HN GLY 92 - HA ARG+ 53 24.35 +/- 0.92 0.000% * 0.1198% (0.17 0.02 0.02) = 0.000% HN HIS+ 14 - HA LYS+ 63 29.20 +/- 1.32 0.000% * 0.1341% (0.19 0.02 0.02) = 0.000% HN GLY 92 - HA LYS+ 63 29.19 +/- 1.23 0.000% * 0.0545% (0.08 0.02 0.02) = 0.000% Distance limit 4.70 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 = 0.926, support = 3.51, residual support = 40.2: QE PHE 34 - QG2 ILE 19 4.43 +/- 0.46 50.309% * 97.9206% (0.93 3.52 40.32) = 99.619% kept QD PHE 34 - QG2 ILE 19 4.78 +/- 0.28 33.165% * 0.3264% (0.55 0.02 40.32) = 0.219% HZ PHE 34 - QG2 ILE 19 5.76 +/- 0.65 11.976% * 0.5564% (0.93 0.02 40.32) = 0.135% HN VAL 47 - QG2 ILE 19 6.93 +/- 0.45 3.691% * 0.2806% (0.47 0.02 0.02) = 0.021% HZ2 TRP 51 - QG2 ILE 19 10.44 +/- 0.40 0.312% * 0.5564% (0.93 0.02 0.02) = 0.004% HN ARG+ 84 - QG2 ILE 19 10.17 +/- 0.93 0.483% * 0.2585% (0.43 0.02 0.02) = 0.003% HE22 GLN 102 - QG2 ILE 19 13.93 +/- 1.35 0.064% * 0.1010% (0.17 0.02 0.02) = 0.000% Distance limit 5.42 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 = 4.97, residual support = 88.3: O HA ILE 19 - QG2 ILE 19 2.45 +/- 0.11 98.496% * 99.1366% (0.65 4.97 88.31) = 99.995% kept HA THR 96 - QG2 ILE 19 5.04 +/- 0.42 1.503% * 0.3488% (0.57 0.02 0.02) = 0.005% HA ASP- 115 - QG2 ILE 19 20.93 +/- 2.11 0.000% * 0.5146% (0.84 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 932 (4.29, 4.13, 58.46 ppm): 32 chemical-shift based assignments, quality = 0.514, support = 1.59, residual support = 5.68: HA PRO 52 - HA ARG+ 53 4.46 +/- 0.05 45.497% * 79.1431% (0.52 1.60 5.70) = 99.616% kept HA GLU- 64 - HA LYS+ 63 4.44 +/- 0.09 47.152% * 0.2154% (0.11 0.02 21.35) = 0.281% HD3 PRO 59 - HA ARG+ 53 8.20 +/- 0.72 1.379% * 0.9889% (0.52 0.02 0.02) = 0.038% HA ILE 29 - HA ARG+ 53 7.44 +/- 0.95 2.828% * 0.3787% (0.20 0.02 0.02) = 0.030% HA VAL 65 - HA LYS+ 63 7.23 +/- 0.27 2.584% * 0.4085% (0.21 0.02 0.02) = 0.029% HA GLU- 75 - HA LYS+ 63 11.02 +/- 0.91 0.261% * 0.1949% (0.10 0.02 0.02) = 0.001% HD3 PRO 59 - HA LYS+ 63 12.63 +/- 0.96 0.097% * 0.4586% (0.24 0.02 0.02) = 0.001% HA VAL 65 - HA ARG+ 53 14.85 +/- 1.24 0.040% * 0.8810% (0.46 0.02 0.02) = 0.001% HB3 CYS 121 - HA LYS+ 63 16.75 +/- 2.76 0.029% * 0.6301% (0.33 0.02 0.02) = 0.000% HA CYS 121 - HA LYS+ 63 16.16 +/- 2.18 0.030% * 0.5974% (0.31 0.02 0.02) = 0.000% HA VAL 94 - HA ARG+ 53 18.22 +/- 0.86 0.010% * 1.0408% (0.54 0.02 0.02) = 0.000% HA VAL 122 - HA LYS+ 63 17.56 +/- 1.67 0.015% * 0.5830% (0.30 0.02 0.02) = 0.000% HA THR 106 - HA ARG+ 53 20.95 +/- 1.60 0.005% * 1.3143% (0.69 0.02 0.02) = 0.000% HA THR 106 - HA LYS+ 63 19.48 +/- 2.71 0.010% * 0.6095% (0.32 0.02 0.02) = 0.000% HA GLU- 64 - HA ARG+ 53 18.25 +/- 1.28 0.011% * 0.4645% (0.24 0.02 0.02) = 0.000% HA PRO 52 - HA LYS+ 63 18.80 +/- 0.81 0.008% * 0.4586% (0.24 0.02 0.02) = 0.000% HA SER 85 - HA ARG+ 53 23.05 +/- 1.83 0.003% * 0.9889% (0.52 0.02 0.02) = 0.000% HA GLU- 75 - HA ARG+ 53 19.97 +/- 1.09 0.006% * 0.4203% (0.22 0.02 0.02) = 0.000% HA LEU 90 - HA ARG+ 53 24.62 +/- 1.06 0.002% * 1.3143% (0.69 0.02 0.02) = 0.000% HA ARG+ 84 - HA LYS+ 63 20.85 +/- 1.28 0.005% * 0.4586% (0.24 0.02 0.02) = 0.000% HA CYS 121 - HA ARG+ 53 24.98 +/- 1.52 0.002% * 1.2883% (0.67 0.02 0.02) = 0.000% HA SER 85 - HA LYS+ 63 21.16 +/- 1.64 0.004% * 0.4586% (0.24 0.02 0.02) = 0.000% HA ASP- 36 - HA LYS+ 63 21.39 +/- 1.64 0.004% * 0.4826% (0.25 0.02 0.02) = 0.000% HA ASP- 36 - HA ARG+ 53 24.24 +/- 0.84 0.002% * 1.0408% (0.54 0.02 0.02) = 0.000% HA VAL 122 - HA ARG+ 53 25.79 +/- 1.27 0.001% * 1.2572% (0.66 0.02 0.02) = 0.000% HB3 CYS 121 - HA ARG+ 53 26.37 +/- 1.64 0.001% * 1.3589% (0.71 0.02 0.02) = 0.000% HA ARG+ 84 - HA ARG+ 53 25.36 +/- 1.17 0.001% * 0.9889% (0.52 0.02 0.02) = 0.000% HA ALA 93 - HA ARG+ 53 20.53 +/- 0.94 0.005% * 0.2101% (0.11 0.02 0.02) = 0.000% HA VAL 94 - HA LYS+ 63 24.27 +/- 1.20 0.002% * 0.4826% (0.25 0.02 0.02) = 0.000% HA ILE 29 - HA LYS+ 63 21.49 +/- 1.08 0.004% * 0.1756% (0.09 0.02 0.02) = 0.000% HA LEU 90 - HA LYS+ 63 27.26 +/- 1.08 0.001% * 0.6095% (0.32 0.02 0.02) = 0.000% HA ALA 93 - HA LYS+ 63 28.50 +/- 1.20 0.001% * 0.0974% (0.05 0.02 0.02) = 0.000% Distance limit 4.73 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): 18 chemical-shift based assignments, quality = 0.326, support = 0.0115, residual support = 0.0115: HB VAL 80 - QG2 ILE 19 7.71 +/- 1.04 62.917% * 5.2019% (0.57 0.02 0.02) = 57.682% kept HB3 ASN 15 - QG2 ILE 19 10.66 +/- 0.30 9.716% * 8.2402% (0.90 0.02 0.02) = 14.111% HB3 PRO 35 - QG2 ILE 19 11.07 +/- 0.48 7.974% * 8.4564% (0.92 0.02 0.02) = 11.884% HG3 GLU- 75 - QG2 ILE 19 12.97 +/- 0.92 3.326% * 4.4724% (0.49 0.02 0.02) = 2.622% HG2 PRO 112 - QG2 ILE 19 14.71 +/- 0.65 1.432% * 9.0773% (0.99 0.02 0.02) = 2.291% HA1 GLY 58 - QG2 ILE 19 13.25 +/- 0.79 2.849% * 4.0266% (0.44 0.02 0.02) = 2.022% HG3 GLU- 54 - QG2 ILE 19 15.22 +/- 0.80 1.152% * 8.2402% (0.90 0.02 0.02) = 1.674% HG3 GLU- 10 - QG2 ILE 19 15.72 +/- 1.87 1.333% * 7.0218% (0.76 0.02 0.02) = 1.650% HG2 GLU- 64 - QG2 ILE 19 14.40 +/- 0.77 1.554% * 5.7025% (0.62 0.02 0.02) = 1.561% HB3 PRO 52 - QG2 ILE 19 13.89 +/- 0.82 2.130% * 2.5546% (0.28 0.02 0.02) = 0.959% HG3 GLU- 64 - QG2 ILE 19 14.16 +/- 0.86 1.754% * 2.9176% (0.32 0.02 0.02) = 0.902% HG2 GLU- 56 - QG2 ILE 19 17.58 +/- 1.68 0.574% * 7.3573% (0.80 0.02 0.02) = 0.744% HG3 GLU- 56 - QG2 ILE 19 17.52 +/- 1.82 0.616% * 6.3114% (0.69 0.02 0.02) = 0.686% HB3 PRO 112 - QG2 ILE 19 16.50 +/- 0.74 0.713% * 3.3556% (0.36 0.02 0.02) = 0.422% HG3 GLN 102 - QG2 ILE 19 14.69 +/- 0.75 1.477% * 1.6091% (0.17 0.02 0.02) = 0.419% HG3 GLU- 107 - QG2 ILE 19 22.59 +/- 1.98 0.114% * 8.6916% (0.94 0.02 0.02) = 0.175% HB3 LYS+ 117 - QG2 ILE 19 22.40 +/- 2.55 0.131% * 4.4724% (0.49 0.02 0.02) = 0.103% HG3 GLU- 109 - QG2 ILE 19 20.54 +/- 2.64 0.238% * 2.2911% (0.25 0.02 0.02) = 0.096% Distance limit 5.50 A violated in 19 structures by 2.22 A, eliminated. Peak unassigned. Peak 938 (1.90, 4.13, 58.43 ppm): 24 chemical-shift based assignments, quality = 0.605, support = 3.21, residual support = 36.1: O HB3 ARG+ 53 - HA ARG+ 53 2.70 +/- 0.21 82.686% * 93.2722% (0.61 3.21 36.16) = 99.958% kept HD3 LYS+ 63 - HA LYS+ 63 3.90 +/- 0.62 14.765% * 0.1903% (0.20 0.02 19.19) = 0.036% HB2 LEU 23 - HA ARG+ 53 5.59 +/- 0.92 2.113% * 0.1708% (0.18 0.02 0.02) = 0.005% HB ILE 29 - HA ARG+ 53 7.17 +/- 1.00 0.365% * 0.0948% (0.10 0.02 0.02) = 0.000% HB3 GLU- 56 - HA ARG+ 53 9.86 +/- 0.47 0.039% * 0.1896% (0.20 0.02 0.02) = 0.000% HB3 GLN 102 - HA ARG+ 53 12.84 +/- 1.09 0.008% * 0.4461% (0.46 0.02 0.02) = 0.000% HB3 GLN 102 - HA LYS+ 63 13.15 +/- 1.45 0.008% * 0.2626% (0.27 0.02 0.02) = 0.000% HB2 PRO 112 - HA LYS+ 63 14.98 +/- 1.39 0.004% * 0.3149% (0.33 0.02 0.02) = 0.000% HB3 CYS 123 - HA LYS+ 63 20.34 +/- 3.43 0.001% * 0.3608% (0.38 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA LYS+ 63 17.11 +/- 1.14 0.001% * 0.3421% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA LYS+ 63 16.27 +/- 2.90 0.002% * 0.1903% (0.20 0.02 0.02) = 0.000% HG2 GLU- 18 - HA ARG+ 53 19.71 +/- 0.88 0.001% * 0.5811% (0.61 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 63 14.82 +/- 0.91 0.004% * 0.0953% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 63 - HA ARG+ 53 21.38 +/- 0.97 0.000% * 0.3232% (0.34 0.02 0.02) = 0.000% HB2 PRO 112 - HA ARG+ 53 23.80 +/- 1.35 0.000% * 0.5348% (0.56 0.02 0.02) = 0.000% HB3 GLU- 56 - HA LYS+ 63 19.22 +/- 1.31 0.001% * 0.1116% (0.12 0.02 0.02) = 0.000% HB3 GLN 16 - HA ARG+ 53 24.93 +/- 0.71 0.000% * 0.5811% (0.61 0.02 0.02) = 0.000% HG2 GLU- 18 - HA LYS+ 63 25.07 +/- 1.14 0.000% * 0.3421% (0.36 0.02 0.02) = 0.000% HB2 LEU 23 - HA LYS+ 63 20.66 +/- 1.38 0.000% * 0.1006% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 53 22.15 +/- 1.08 0.000% * 0.1619% (0.17 0.02 0.02) = 0.000% HB ILE 29 - HA LYS+ 63 19.45 +/- 1.00 0.001% * 0.0558% (0.06 0.02 0.02) = 0.000% HB3 CYS 123 - HA ARG+ 53 29.50 +/- 1.48 0.000% * 0.6129% (0.64 0.02 0.02) = 0.000% HB3 GLN 16 - HA LYS+ 63 27.74 +/- 1.26 0.000% * 0.3421% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA ARG+ 53 27.78 +/- 1.88 0.000% * 0.3232% (0.34 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.405, support = 0.741, residual support = 1.47: HB3 MET 97 - QG2 ILE 19 3.21 +/- 0.24 65.420% * 75.8902% (0.41 0.75 1.49) = 98.821% kept HG LEU 43 - QG2 ILE 19 3.71 +/- 0.58 33.788% * 1.6791% (0.34 0.02 0.02) = 1.129% HB3 ARG+ 22 - QG2 ILE 19 7.79 +/- 0.36 0.337% * 4.8790% (0.99 0.02 0.02) = 0.033% HG LEU 23 - QG2 ILE 19 9.13 +/- 0.51 0.134% * 2.2070% (0.45 0.02 0.02) = 0.006% HB ILE 68 - QG2 ILE 19 9.51 +/- 0.56 0.110% * 1.6791% (0.34 0.02 0.02) = 0.004% HG3 ARG+ 84 - QG2 ILE 19 10.43 +/- 1.25 0.077% * 1.2275% (0.25 0.02 0.02) = 0.002% HB3 LYS+ 66 - QG2 ILE 19 11.49 +/- 0.49 0.032% * 2.7869% (0.56 0.02 0.02) = 0.002% HB ILE 100 - QG2 ILE 19 11.56 +/- 0.36 0.031% * 2.5899% (0.52 0.02 0.02) = 0.002% HG12 ILE 101 - QG2 ILE 19 11.36 +/- 0.46 0.033% * 1.8475% (0.37 0.02 0.02) = 0.001% HB3 LYS+ 81 - QG2 ILE 19 12.46 +/- 0.93 0.020% * 1.0959% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG2 ILE 19 13.53 +/- 0.84 0.012% * 0.7595% (0.15 0.02 0.02) = 0.000% HB VAL 122 - QG2 ILE 19 15.72 +/- 1.50 0.005% * 1.6791% (0.34 0.02 0.02) = 0.000% HB3 MET 126 - QG2 ILE 19 24.18 +/- 3.54 0.001% * 1.6791% (0.34 0.02 0.02) = 0.000% Distance limit 4.28 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 = 4.95, residual support = 166.9: O T HB2 LEU 43 - HA LEU 43 2.84 +/- 0.16 99.929% * 98.7520% (0.95 4.95 166.92) = 100.000% kept QB ALA 33 - HA LEU 43 9.96 +/- 0.70 0.058% * 0.2174% (0.52 0.02 0.02) = 0.000% HG3 PRO 59 - HA LEU 43 14.39 +/- 1.80 0.009% * 0.4095% (0.98 0.02 0.02) = 0.000% T HB2 LEU 74 - HA LEU 43 15.68 +/- 1.00 0.004% * 0.2506% (0.60 0.02 0.02) = 0.000% QG2 THR 106 - HA LEU 43 24.39 +/- 1.58 0.000% * 0.3705% (0.88 0.02 0.02) = 0.000% Distance limit 5.25 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 = 1.84, residual support = 13.0: QG2 THR 95 - QG2 ILE 19 2.98 +/- 0.46 99.861% * 98.8672% (0.81 1.84 13.03) = 99.999% kept QG2 THR 79 - QG2 ILE 19 9.92 +/- 0.75 0.109% * 0.9343% (0.70 0.02 0.02) = 0.001% QG2 THR 61 - QG2 ILE 19 12.54 +/- 0.66 0.029% * 0.1985% (0.15 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 945 (0.69, 0.02, 16.84 ppm): 9 chemical-shift based assignments, quality = 0.962, support = 5.2, residual support = 88.2: O T HG12 ILE 19 - QG2 ILE 19 2.38 +/- 0.46 69.122% * 97.6340% (0.96 5.21 88.31) = 99.824% kept T QD1 ILE 19 - QG2 ILE 19 2.81 +/- 0.33 30.112% * 0.3874% (1.00 0.02 88.31) = 0.173% QG2 VAL 94 - QG2 ILE 19 5.41 +/- 0.20 0.468% * 0.3806% (0.98 0.02 0.02) = 0.003% QG2 THR 96 - QG2 ILE 19 6.00 +/- 0.39 0.245% * 0.2198% (0.57 0.02 0.02) = 0.001% QG2 ILE 68 - QG2 ILE 19 9.11 +/- 0.45 0.020% * 0.3806% (0.98 0.02 0.02) = 0.000% QG2 ILE 48 - QG2 ILE 19 10.06 +/- 0.50 0.010% * 0.3857% (0.99 0.02 0.02) = 0.000% QG1 VAL 62 - QG2 ILE 19 10.57 +/- 1.31 0.012% * 0.2043% (0.53 0.02 0.02) = 0.000% QG2 ILE 101 - QG2 ILE 19 11.63 +/- 0.25 0.005% * 0.3476% (0.89 0.02 0.02) = 0.000% HG LEU 74 - QG2 ILE 19 11.24 +/- 0.99 0.006% * 0.0599% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 946 (0.18, 0.03, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 947 (0.02, 0.02, 16.85 ppm): 1 diagonal assignment: QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 948 (-0.11, 3.73, 58.40 ppm): 1 chemical-shift based assignment, quality = 0.947, support = 4.75, residual support = 166.9: T QD1 LEU 43 - HA LEU 43 3.31 +/- 0.37 100.000% *100.0000% (0.95 4.75 166.92) = 100.000% kept Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 949 (-0.25, 0.03, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 950 (8.25, 0.72, 16.73 ppm): 10 chemical-shift based assignments, quality = 0.463, support = 6.82, residual support = 53.0: HN SER 49 - QG2 ILE 48 2.80 +/- 0.53 97.021% * 97.0042% (0.46 6.82 53.02) = 99.988% kept HN GLY 58 - QG2 ILE 48 5.90 +/- 0.80 2.938% * 0.3646% (0.59 0.02 0.02) = 0.011% HN LEU 67 - QG2 ILE 48 12.09 +/- 1.14 0.028% * 0.4194% (0.68 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 ILE 48 16.24 +/- 0.69 0.004% * 0.4194% (0.68 0.02 0.02) = 0.000% HN THR 106 - QG2 ILE 48 17.73 +/- 1.92 0.003% * 0.4635% (0.75 0.02 0.02) = 0.000% HN ASP- 115 - QG2 ILE 48 17.55 +/- 3.19 0.002% * 0.4356% (0.71 0.02 0.02) = 0.000% HN GLU- 12 - QG2 ILE 48 23.21 +/- 1.26 0.000% * 0.4635% (0.75 0.02 0.02) = 0.000% HN GLN 16 - QG2 ILE 48 21.37 +/- 0.64 0.001% * 0.2843% (0.46 0.02 0.02) = 0.000% HN VAL 94 - QG2 ILE 48 18.70 +/- 0.59 0.002% * 0.0680% (0.11 0.02 0.02) = 0.000% HN ASN 89 - QG2 ILE 48 21.03 +/- 0.89 0.001% * 0.0775% (0.13 0.02 0.02) = 0.000% Distance limit 4.90 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 = 7.1, residual support = 174.6: HN ILE 48 - QG2 ILE 48 3.50 +/- 0.23 92.713% * 98.7059% (0.56 7.10 174.67) = 99.977% kept HN VAL 47 - QG2 ILE 48 5.54 +/- 0.30 5.917% * 0.3242% (0.66 0.02 21.74) = 0.021% HZ2 TRP 51 - QG2 ILE 48 7.65 +/- 0.91 1.039% * 0.1126% (0.23 0.02 0.02) = 0.001% QD PHE 34 - QG2 ILE 48 11.61 +/- 0.64 0.074% * 0.2940% (0.60 0.02 0.02) = 0.000% QE PHE 34 - QG2 ILE 48 10.42 +/- 0.75 0.149% * 0.1126% (0.23 0.02 0.02) = 0.000% HZ PHE 34 - QG2 ILE 48 11.15 +/- 0.93 0.102% * 0.1126% (0.23 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 ILE 48 17.84 +/- 1.13 0.006% * 0.3382% (0.68 0.02 0.02) = 0.000% Distance limit 5.02 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 = 0.796, support = 0.144, residual support = 10.1: HB THR 61 - QG2 ILE 48 3.35 +/- 0.47 91.670% * 56.3000% (0.80 0.15 10.16) = 99.122% kept HA LYS+ 60 - QG2 ILE 48 5.82 +/- 0.87 4.922% * 7.1539% (0.74 0.02 0.02) = 0.676% HA TRP 51 - QG2 ILE 48 7.64 +/- 0.54 0.997% * 7.3309% (0.76 0.02 0.02) = 0.140% HA ASN 57 - QG2 ILE 48 6.71 +/- 0.90 2.360% * 1.1957% (0.12 0.02 0.02) = 0.054% HA2 GLY 26 - QG2 ILE 48 13.63 +/- 1.27 0.031% * 7.4790% (0.78 0.02 0.02) = 0.004% HA SER 27 - QG2 ILE 48 16.08 +/- 0.81 0.010% * 6.2055% (0.64 0.02 0.02) = 0.001% HA ALA 37 - QG2 ILE 48 16.51 +/- 0.47 0.008% * 6.4731% (0.67 0.02 0.02) = 0.001% HA SER 88 - QG2 ILE 48 21.39 +/- 1.60 0.002% * 3.4744% (0.36 0.02 0.02) = 0.000% HA ALA 91 - QG2 ILE 48 23.85 +/- 0.57 0.001% * 4.3875% (0.46 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.44, 0.72, 16.73 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.74, residual support = 174.6: O T HA ILE 48 - QG2 ILE 48 2.70 +/- 0.23 92.708% * 99.3814% (0.80 6.74 174.67) = 99.978% kept T HA VAL 62 - QG2 ILE 48 4.84 +/- 1.08 7.244% * 0.2777% (0.75 0.02 16.15) = 0.022% T HA VAL 40 - QG2 ILE 48 10.12 +/- 0.54 0.040% * 0.1465% (0.40 0.02 0.02) = 0.000% HA VAL 80 - QG2 ILE 48 14.75 +/- 0.63 0.004% * 0.1349% (0.37 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 ILE 48 15.50 +/- 0.58 0.003% * 0.0595% (0.16 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 954 (1.74, 0.72, 16.71 ppm): 5 chemical-shift based assignments, quality = 0.797, support = 6.41, residual support = 174.7: O T HB ILE 48 - QG2 ILE 48 2.12 +/- 0.02 99.997% * 99.1233% (0.80 6.41 174.67) = 100.000% kept T HB3 LEU 23 - QG2 ILE 48 12.19 +/- 0.45 0.003% * 0.2882% (0.74 0.02 0.02) = 0.000% HB2 LYS+ 117 - QG2 ILE 48 20.09 +/- 3.44 0.000% * 0.2800% (0.72 0.02 0.02) = 0.000% HB2 LEU 17 - QG2 ILE 48 18.86 +/- 0.61 0.000% * 0.2020% (0.52 0.02 0.02) = 0.000% HB2 GLN 16 - QG2 ILE 48 21.35 +/- 0.69 0.000% * 0.1065% (0.27 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.47, 0.72, 16.70 ppm): 6 chemical-shift based assignments, quality = 0.525, support = 5.82, residual support = 174.6: O HG13 ILE 48 - QG2 ILE 48 2.75 +/- 0.40 96.251% * 98.2511% (0.52 5.82 174.67) = 99.987% kept HB3 LYS+ 44 - QG2 ILE 48 5.80 +/- 0.71 2.068% * 0.4109% (0.64 0.02 0.02) = 0.009% HG3 LYS+ 60 - QG2 ILE 48 6.51 +/- 1.04 1.295% * 0.2394% (0.37 0.02 0.02) = 0.003% HG2 PRO 59 - QG2 ILE 48 8.06 +/- 1.01 0.360% * 0.2394% (0.37 0.02 0.02) = 0.001% HB3 LEU 67 - QG2 ILE 48 12.10 +/- 1.14 0.024% * 0.4653% (0.72 0.02 0.02) = 0.000% QB ALA 70 - QG2 ILE 48 17.45 +/- 0.89 0.002% * 0.3939% (0.61 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.705, support = 6.4, residual support = 174.4: T QD1 ILE 48 - QG2 ILE 48 2.26 +/- 0.48 68.006% * 99.6888% (0.71 6.41 174.67) = 99.853% kept O T HG12 ILE 48 - QG2 ILE 48 2.74 +/- 0.42 31.994% * 0.3112% (0.71 0.02 174.67) = 0.147% Distance limit 3.73 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 = 21.2: O HN GLU- 54 - HA GLU- 54 2.90 +/- 0.02 99.991% * 99.3214% (0.31 4.56 21.21) = 100.000% kept HN LYS+ 66 - HA GLU- 54 15.70 +/- 1.21 0.004% * 0.5217% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HA ASP- 82 15.77 +/- 0.96 0.004% * 0.0855% (0.06 0.02 0.02) = 0.000% HN GLU- 54 - HA ASP- 82 28.06 +/- 0.64 0.000% * 0.0714% (0.05 0.02 0.02) = 0.000% Distance limit 4.60 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 = 2.36, residual support = 11.5: O HN LYS+ 55 - HA GLU- 54 3.44 +/- 0.12 99.987% * 98.3692% (0.47 2.36 11.52) = 100.000% kept HN LYS+ 63 - HA GLU- 54 17.43 +/- 1.31 0.007% * 1.0593% (0.60 0.02 0.02) = 0.000% HN LYS+ 63 - HA ASP- 82 19.67 +/- 1.23 0.003% * 0.0642% (0.04 0.02 0.02) = 0.000% HN ALA 93 - HA GLU- 54 27.07 +/- 0.83 0.000% * 0.4307% (0.24 0.02 0.02) = 0.000% HN ALA 93 - HA ASP- 82 20.80 +/- 1.64 0.002% * 0.0261% (0.01 0.02 0.02) = 0.000% HN LYS+ 55 - HA ASP- 82 29.84 +/- 0.57 0.000% * 0.0505% (0.03 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 972 (2.51, 4.29, 57.24 ppm): 45 chemical-shift based assignments, quality = 0.559, support = 1.93, residual support = 17.5: O HB2 ASP- 36 - HA ASP- 36 2.78 +/- 0.20 94.416% * 90.5278% (0.56 1.93 17.55) = 99.988% kept HB3 PRO 35 - HA ASP- 36 5.86 +/- 0.30 1.165% * 0.3569% (0.21 0.02 2.52) = 0.005% HG2 PRO 112 - HA GLU- 75 5.09 +/- 0.37 2.926% * 0.0951% (0.06 0.02 5.24) = 0.003% HA1 GLY 58 - HA GLU- 56 6.86 +/- 0.70 0.570% * 0.2205% (0.13 0.02 0.02) = 0.001% HG3 PRO 35 - HA ASP- 36 7.17 +/- 0.16 0.346% * 0.2917% (0.17 0.02 2.52) = 0.001% HB3 PRO 59 - HA GLU- 64 9.99 +/- 0.99 0.067% * 0.2287% (0.14 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 64 15.40 +/- 3.81 0.149% * 0.0618% (0.04 0.02 0.02) = 0.000% HB VAL 40 - HA ASP- 36 10.94 +/- 1.52 0.044% * 0.2049% (0.12 0.02 0.02) = 0.000% HB2 ASP- 36 - HA SER 85 12.61 +/- 1.99 0.016% * 0.3995% (0.24 0.02 0.02) = 0.000% HB3 PRO 59 - HA GLU- 56 11.62 +/- 0.75 0.021% * 0.2214% (0.13 0.02 0.02) = 0.000% HB VAL 40 - HA GLU- 75 9.18 +/- 0.85 0.082% * 0.0496% (0.03 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 64 12.64 +/- 0.63 0.012% * 0.2278% (0.14 0.02 0.02) = 0.000% HB VAL 40 - HA SER 85 11.11 +/- 1.29 0.031% * 0.0874% (0.05 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 64 12.87 +/- 2.90 0.032% * 0.0765% (0.05 0.02 0.02) = 0.000% HB3 PRO 59 - HA GLU- 75 13.65 +/- 1.98 0.009% * 0.2615% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 11.03 +/- 0.69 0.027% * 0.0832% (0.05 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 75 12.26 +/- 1.58 0.020% * 0.0874% (0.05 0.02 0.02) = 0.000% HB VAL 40 - HA GLU- 64 10.96 +/- 1.37 0.038% * 0.0434% (0.03 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 75 13.43 +/- 2.02 0.013% * 0.0706% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 15.31 +/- 1.00 0.004% * 0.1675% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 75 16.63 +/- 0.62 0.002% * 0.2606% (0.16 0.02 0.02) = 0.000% HB3 PRO 35 - HA SER 85 16.85 +/- 1.37 0.002% * 0.1522% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 36 24.60 +/- 1.18 0.000% * 1.0757% (0.64 0.02 0.02) = 0.000% HB3 PRO 59 - HA SER 85 22.59 +/- 2.52 0.000% * 0.4605% (0.27 0.02 0.02) = 0.000% HG3 PRO 35 - HA SER 85 17.66 +/- 1.12 0.002% * 0.1244% (0.07 0.02 0.02) = 0.000% HB3 PRO 59 - HA ASP- 36 25.47 +/- 1.69 0.000% * 1.0798% (0.64 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 75 20.74 +/- 1.34 0.001% * 0.2269% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HA SER 85 23.51 +/- 1.33 0.000% * 0.4588% (0.27 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 36 22.95 +/- 1.34 0.000% * 0.3928% (0.23 0.02 0.02) = 0.000% HG3 MET 118 - HA SER 85 22.00 +/- 3.40 0.001% * 0.1244% (0.07 0.02 0.02) = 0.000% HG3 MET 118 - HA ASP- 36 26.91 +/- 4.19 0.000% * 0.2917% (0.17 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 64 23.64 +/- 1.42 0.000% * 0.1983% (0.12 0.02 0.02) = 0.000% HB2 ASP- 115 - HA SER 85 23.72 +/- 2.35 0.000% * 0.1540% (0.09 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 75 22.61 +/- 1.22 0.000% * 0.0865% (0.05 0.02 0.02) = 0.000% HB2 ASP- 115 - HA ASP- 36 29.36 +/- 2.40 0.000% * 0.3610% (0.22 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 75 22.18 +/- 1.10 0.000% * 0.0706% (0.04 0.02 0.02) = 0.000% HB VAL 40 - HA GLU- 56 21.05 +/- 1.62 0.001% * 0.0420% (0.03 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 64 22.59 +/- 1.29 0.000% * 0.0618% (0.04 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 64 23.72 +/- 1.22 0.000% * 0.0756% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 25.54 +/- 1.40 0.000% * 0.0805% (0.05 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 56 29.66 +/- 1.74 0.000% * 0.1920% (0.11 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 56 25.31 +/- 1.92 0.000% * 0.0598% (0.04 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 56 27.21 +/- 1.88 0.000% * 0.0732% (0.04 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 56 29.42 +/- 3.16 0.000% * 0.0740% (0.04 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 56 32.59 +/- 3.33 0.000% * 0.0598% (0.04 0.02 0.02) = 0.000% Distance limit 5.30 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 = 0.747, support = 1.34, residual support = 2.67: O HN ASN 57 - HA GLU- 56 2.86 +/- 0.32 99.701% * 80.1498% (0.75 1.34 2.67) = 99.996% kept HN LYS+ 60 - HA GLU- 64 8.73 +/- 0.69 0.173% * 1.3842% (0.86 0.02 0.67) = 0.003% HN LYS+ 60 - HA GLU- 56 10.42 +/- 1.04 0.054% * 1.3230% (0.83 0.02 0.02) = 0.001% HN LYS+ 60 - HA GLU- 75 13.43 +/- 1.19 0.011% * 1.4603% (0.91 0.02 0.02) = 0.000% HN LYS+ 32 - HA SER 85 15.61 +/- 1.11 0.005% * 1.3703% (0.86 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 64 16.39 +/- 0.67 0.004% * 1.2525% (0.78 0.02 0.02) = 0.000% HN LYS+ 32 - HA ASP- 36 11.33 +/- 0.43 0.032% * 0.1296% (0.08 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 56 18.94 +/- 2.05 0.001% * 1.2882% (0.80 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 107 17.28 +/- 1.64 0.003% * 0.5632% (0.35 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 10 15.23 +/- 0.87 0.005% * 0.2663% (0.17 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 75 20.28 +/- 0.71 0.001% * 1.4219% (0.89 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 64 21.22 +/- 0.78 0.001% * 1.3478% (0.84 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 75 20.73 +/- 0.70 0.001% * 1.3214% (0.82 0.02 0.02) = 0.000% HN LYS+ 60 - HA LYS+ 108 16.52 +/- 1.93 0.003% * 0.2816% (0.18 0.02 0.02) = 0.000% HN LYS+ 32 - HA ARG+ 84 18.52 +/- 0.89 0.002% * 0.4728% (0.30 0.02 0.02) = 0.000% HN LYS+ 60 - HA SER 85 22.12 +/- 1.83 0.001% * 1.4073% (0.88 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 107 22.23 +/- 1.54 0.001% * 0.5096% (0.32 0.02 0.02) = 0.000% HN ASN 57 - HA SER 85 26.77 +/- 1.53 0.000% * 1.2734% (0.79 0.02 0.02) = 0.000% HN LYS+ 60 - HA ARG+ 84 23.06 +/- 1.46 0.000% * 0.4856% (0.30 0.02 0.02) = 0.000% HN ASN 57 - HA LYS+ 108 22.24 +/- 1.77 0.001% * 0.2548% (0.16 0.02 0.02) = 0.000% HN ASN 57 - HA ARG+ 84 28.52 +/- 1.05 0.000% * 0.4394% (0.27 0.02 0.02) = 0.000% HN LYS+ 60 - HA ASP- 36 23.79 +/- 1.15 0.000% * 0.1331% (0.08 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 107 31.92 +/- 1.84 0.000% * 0.5484% (0.34 0.02 0.02) = 0.000% HN LYS+ 32 - HA LYS+ 108 29.73 +/- 2.11 0.000% * 0.2742% (0.17 0.02 0.02) = 0.000% HN ASN 57 - HA ASP- 36 26.75 +/- 0.96 0.000% * 0.1204% (0.08 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 10 32.99 +/- 1.16 0.000% * 0.2735% (0.17 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 10 33.84 +/- 1.55 0.000% * 0.2474% (0.15 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 977 (7.51, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.628, support = 3.0, residual support = 11.1: HE3 TRP 51 - QD1 ILE 29 2.53 +/- 0.56 99.997% * 98.4288% (0.63 3.00 11.12) = 100.000% kept HN ASP- 82 - QD1 ILE 29 18.63 +/- 1.20 0.001% * 0.4941% (0.47 0.02 0.02) = 0.000% HE3 TRP 51 - QG1 VAL 13 19.43 +/- 0.99 0.001% * 0.6146% (0.59 0.02 0.02) = 0.000% HN ASP- 82 - QG1 VAL 13 19.96 +/- 1.30 0.001% * 0.4625% (0.44 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.35, 0.83, 15.60 ppm): 12 chemical-shift based assignments, quality = 0.271, support = 2.39, residual support = 11.1: HA TRP 51 - QD1 ILE 29 3.12 +/- 0.54 92.431% * 90.2316% (0.27 2.39 11.12) = 99.879% kept HA2 GLY 26 - QD1 ILE 29 6.26 +/- 1.37 5.623% * 1.6445% (0.59 0.02 0.02) = 0.111% HA SER 27 - QD1 ILE 29 7.05 +/- 1.30 1.848% * 0.4184% (0.15 0.02 0.02) = 0.009% HB THR 61 - QD1 ILE 29 12.52 +/- 0.90 0.031% * 1.3198% (0.48 0.02 0.02) = 0.000% HA LYS+ 60 - QD1 ILE 29 12.05 +/- 0.88 0.042% * 0.6761% (0.24 0.02 0.02) = 0.000% HA ALA 37 - QG1 VAL 13 14.51 +/- 1.03 0.013% * 0.4701% (0.17 0.02 0.02) = 0.000% HA ALA 37 - QD1 ILE 29 17.22 +/- 1.38 0.005% * 0.4748% (0.17 0.02 0.02) = 0.000% HA TRP 51 - QG1 VAL 13 19.61 +/- 0.99 0.002% * 0.7464% (0.27 0.02 0.02) = 0.000% HA2 GLY 26 - QG1 VAL 13 22.55 +/- 1.10 0.001% * 1.6282% (0.59 0.02 0.02) = 0.000% HA SER 27 - QG1 VAL 13 20.76 +/- 1.41 0.002% * 0.4142% (0.15 0.02 0.02) = 0.000% HB THR 61 - QG1 VAL 13 26.16 +/- 0.94 0.000% * 1.3066% (0.47 0.02 0.02) = 0.000% HA LYS+ 60 - QG1 VAL 13 27.46 +/- 1.32 0.000% * 0.6694% (0.24 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 984 (3.84, 3.84, 56.96 ppm): 1 diagonal assignment: HA LYS+ 117 - HA LYS+ 117 (0.93) kept Peak 988 (3.28, 0.83, 15.62 ppm): 4 chemical-shift based assignments, quality = 0.975, support = 0.0199, residual support = 0.0199: HD3 ARG+ 53 - QD1 ILE 29 6.53 +/- 0.92 99.641% * 25.4752% (0.98 0.02 0.02) = 99.645% kept HE3 LYS+ 63 - QD1 ILE 29 18.40 +/- 1.02 0.296% * 25.3060% (0.97 0.02 0.02) = 0.294% HD3 ARG+ 53 - QG1 VAL 13 24.29 +/- 1.53 0.045% * 24.6914% (0.95 0.02 0.02) = 0.044% HE3 LYS+ 63 - QG1 VAL 13 29.31 +/- 1.64 0.018% * 24.5274% (0.94 0.02 0.02) = 0.017% Distance limit 5.08 A violated in 18 structures by 1.49 A, eliminated. Peak unassigned. Peak 989 (3.08, 0.83, 15.62 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 2.39, residual support = 11.1: HB3 TRP 51 - QD1 ILE 29 3.03 +/- 0.60 90.539% * 95.8807% (0.40 2.39 11.12) = 99.890% kept HA VAL 47 - QD1 ILE 29 4.64 +/- 0.51 9.011% * 1.0254% (0.51 0.02 0.02) = 0.106% HA1 GLY 58 - QD1 ILE 29 8.15 +/- 0.74 0.447% * 0.6737% (0.34 0.02 0.02) = 0.003% HB3 TRP 51 - QG1 VAL 13 19.29 +/- 0.90 0.002% * 0.7756% (0.39 0.02 0.02) = 0.000% HA VAL 47 - QG1 VAL 13 20.57 +/- 0.98 0.001% * 0.9926% (0.49 0.02 0.02) = 0.000% HA1 GLY 58 - QG1 VAL 13 25.44 +/- 1.28 0.000% * 0.6521% (0.32 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 990 (2.64, 4.21, 57.06 ppm): 24 chemical-shift based assignments, quality = 0.844, support = 3.62, residual support = 38.1: O HB3 ASP- 82 - HA ASP- 82 3.01 +/- 0.03 99.442% * 96.3809% (0.84 3.62 38.14) = 99.999% kept HE2 LYS+ 120 - HA ASP- 82 14.26 +/- 5.28 0.276% * 0.1883% (0.30 0.02 0.02) = 0.001% HB3 ASP- 36 - HA GLU- 12 11.72 +/- 2.50 0.054% * 0.3673% (0.58 0.02 0.02) = 0.000% HB3 ASP- 36 - HA ASP- 82 12.39 +/- 1.64 0.030% * 0.4951% (0.78 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA LYS+ 108 17.66 +/- 4.52 0.133% * 0.0285% (0.05 0.02 0.02) = 0.000% HB3 ASP- 36 - HA GLU- 10 12.61 +/- 1.98 0.050% * 0.0727% (0.12 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 12 23.86 +/- 2.72 0.001% * 0.3953% (0.63 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 18.74 +/- 1.73 0.002% * 0.0835% (0.13 0.02 0.02) = 0.000% HB2 ASP- 25 - HA LYS+ 108 17.10 +/- 3.30 0.006% * 0.0258% (0.04 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 25.72 +/- 0.70 0.000% * 0.5519% (0.87 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 12 18.80 +/- 0.98 0.002% * 0.0717% (0.11 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA ASP- 82 21.71 +/- 1.12 0.001% * 0.0967% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 12 29.04 +/- 1.78 0.000% * 0.4095% (0.65 0.02 0.02) = 0.000% HB3 ASP- 82 - HA LYS+ 108 24.86 +/- 2.12 0.000% * 0.0806% (0.13 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 10 24.54 +/- 1.81 0.000% * 0.0783% (0.12 0.02 0.02) = 0.000% HB2 ASP- 25 - HA ASP- 82 28.14 +/- 0.99 0.000% * 0.1704% (0.27 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 10 20.73 +/- 1.38 0.001% * 0.0142% (0.02 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 12 30.40 +/- 1.33 0.000% * 0.1264% (0.20 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 12 34.83 +/- 4.77 0.000% * 0.1397% (0.22 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA LYS+ 108 23.83 +/- 3.10 0.001% * 0.0146% (0.02 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 10 32.59 +/- 1.47 0.000% * 0.0811% (0.13 0.02 0.02) = 0.000% HB3 ASP- 36 - HA LYS+ 108 33.51 +/- 2.11 0.000% * 0.0749% (0.12 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 10 35.24 +/- 4.83 0.000% * 0.0277% (0.04 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 10 32.64 +/- 1.50 0.000% * 0.0250% (0.04 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 991 (2.29, 4.27, 56.99 ppm): 96 chemical-shift based assignments, quality = 0.351, support = 1.63, residual support = 10.6: O T HG3 GLU- 75 - HA GLU- 75 2.69 +/- 0.51 75.951% * 44.3730% (0.35 1.64 10.64) = 99.582% kept O T HG2 GLU- 64 - HA GLU- 64 3.72 +/- 0.55 15.932% * 0.4167% (0.27 0.02 20.15) = 0.196% HG2 PRO 112 - HA GLU- 75 5.09 +/- 0.37 2.340% * 1.3575% (0.88 0.02 5.24) = 0.094% HB2 PRO 86 - HA SER 85 5.56 +/- 0.05 1.213% * 1.4230% (0.93 0.02 0.02) = 0.051% HB3 PRO 86 - HA SER 85 5.01 +/- 0.02 2.268% * 0.4643% (0.30 0.02 0.02) = 0.031% HB3 PRO 112 - HA GLU- 75 6.78 +/- 0.49 0.386% * 0.7914% (0.52 0.02 5.24) = 0.009% T HG3 GLU- 75 - HA GLU- 64 6.83 +/- 1.34 0.453% * 0.5461% (0.36 0.02 0.02) = 0.007% HA1 GLY 58 - HA GLU- 56 6.86 +/- 0.70 0.386% * 0.5639% (0.37 0.02 0.02) = 0.006% HB3 PRO 116 - HA GLU- 64 11.47 +/- 4.46 0.177% * 1.1651% (0.76 0.02 0.02) = 0.006% HB3 PRO 116 - HA GLU- 75 12.65 +/- 3.62 0.109% * 1.1564% (0.75 0.02 0.02) = 0.004% HB2 LYS+ 44 - HA GLU- 64 8.93 +/- 0.66 0.069% * 1.3431% (0.87 0.02 0.02) = 0.003% T HB VAL 80 - HA SER 85 8.84 +/- 1.04 0.113% * 0.4643% (0.30 0.02 0.02) = 0.002% HB2 PRO 86 - HA ARG+ 84 9.01 +/- 0.26 0.068% * 0.7267% (0.47 0.02 0.02) = 0.001% HB2 LYS+ 44 - HA GLU- 75 10.36 +/- 0.86 0.035% * 1.3331% (0.87 0.02 0.02) = 0.001% HB3 PRO 86 - HA ARG+ 84 8.09 +/- 0.37 0.135% * 0.2371% (0.15 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 64 11.03 +/- 0.69 0.023% * 1.3677% (0.89 0.02 0.02) = 0.001% T HB VAL 80 - HA ARG+ 84 9.29 +/- 0.84 0.068% * 0.2371% (0.15 0.02 0.02) = 0.000% T HG2 GLU- 64 - HA GLU- 75 10.18 +/- 1.03 0.032% * 0.4136% (0.27 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 107 17.95 +/- 4.72 0.018% * 0.5996% (0.39 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 64 12.10 +/- 0.91 0.014% * 0.7973% (0.52 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 64 12.64 +/- 0.63 0.010% * 0.7470% (0.49 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 108 11.73 +/- 1.44 0.020% * 0.3116% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 75 14.41 +/- 2.49 0.009% * 0.5420% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA SER 85 15.00 +/- 1.38 0.003% * 1.3886% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 64 14.42 +/- 3.91 0.009% * 0.5461% (0.36 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 15.31 +/- 1.00 0.003% * 1.4140% (0.92 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 75 13.13 +/- 1.10 0.010% * 0.4457% (0.29 0.02 0.02) = 0.000% HB3 PRO 112 - HA LYS+ 108 11.71 +/- 1.70 0.024% * 0.1816% (0.12 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 84 14.03 +/- 1.18 0.006% * 0.7221% (0.47 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 10 13.31 +/- 1.51 0.009% * 0.3224% (0.21 0.02 0.02) = 0.000% HB3 PRO 116 - HA LYS+ 108 16.24 +/- 3.96 0.010% * 0.2654% (0.17 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 75 16.80 +/- 1.46 0.002% * 1.3661% (0.89 0.02 0.02) = 0.000% HB3 PRO 35 - HA SER 85 16.85 +/- 1.37 0.002% * 1.4937% (0.97 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 15.30 +/- 1.67 0.003% * 0.7039% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 56 16.06 +/- 1.32 0.002% * 1.0139% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA LYS+ 108 18.33 +/- 4.28 0.015% * 0.1244% (0.08 0.02 0.02) = 0.000% HG3 GLU- 75 - HA SER 85 15.33 +/- 1.07 0.003% * 0.5646% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA ARG+ 84 15.93 +/- 1.19 0.002% * 0.7091% (0.46 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 107 15.22 +/- 1.85 0.004% * 0.4104% (0.27 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA LYS+ 108 13.28 +/- 2.01 0.013% * 0.1244% (0.08 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 75 15.51 +/- 1.52 0.003% * 0.4457% (0.29 0.02 0.02) = 0.000% HG3 GLU- 75 - HA ARG+ 84 14.49 +/- 1.00 0.005% * 0.2883% (0.19 0.02 0.02) = 0.000% T HB3 PRO 112 - HA SER 85 16.94 +/- 0.95 0.002% * 0.8244% (0.54 0.02 0.02) = 0.000% T HB3 PRO 112 - HA ARG+ 84 15.31 +/- 1.09 0.003% * 0.4210% (0.27 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 75 16.63 +/- 0.62 0.002% * 0.7414% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 107 20.31 +/- 4.86 0.003% * 0.2810% (0.18 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 64 16.37 +/- 1.41 0.002% * 0.4491% (0.29 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA GLU- 107 16.26 +/- 2.39 0.003% * 0.2810% (0.18 0.02 0.02) = 0.000% T HG2 GLU- 64 - HA GLU- 56 15.78 +/- 1.14 0.003% * 0.3145% (0.20 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 10 17.66 +/- 3.19 0.003% * 0.3071% (0.20 0.02 0.02) = 0.000% HB3 PRO 35 - HA ARG+ 84 18.36 +/- 1.11 0.001% * 0.7628% (0.50 0.02 0.02) = 0.000% T HG2 GLU- 64 - HA GLU- 107 16.13 +/- 2.02 0.003% * 0.2145% (0.14 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 108 14.97 +/- 2.02 0.005% * 0.0949% (0.06 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 75 22.61 +/- 1.22 0.000% * 1.4341% (0.93 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 64 22.60 +/- 1.68 0.000% * 1.3763% (0.90 0.02 0.02) = 0.000% HB3 PRO 116 - HA SER 85 24.22 +/- 3.96 0.000% * 1.2045% (0.78 0.02 0.02) = 0.000% HB3 PRO 116 - HA ARG+ 84 22.60 +/- 4.04 0.001% * 0.6151% (0.40 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 107 19.20 +/- 1.58 0.001% * 0.3844% (0.25 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 64 23.72 +/- 1.22 0.000% * 1.4448% (0.94 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 64 21.50 +/- 1.77 0.000% * 0.4491% (0.29 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 10 18.86 +/- 3.29 0.002% * 0.1002% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HA SER 85 23.51 +/- 1.33 0.000% * 0.7723% (0.50 0.02 0.02) = 0.000% T HG2 GLU- 64 - HA SER 85 21.38 +/- 1.70 0.000% * 0.4308% (0.28 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 18.74 +/- 1.73 0.001% * 0.1702% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 107 23.47 +/- 1.54 0.000% * 0.6912% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA LYS+ 108 21.28 +/- 1.81 0.000% * 0.3060% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA ARG+ 84 22.84 +/- 3.30 0.000% * 0.2883% (0.19 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 25.54 +/- 1.40 0.000% * 1.0324% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA SER 85 24.90 +/- 2.96 0.000% * 0.5646% (0.37 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 10 18.42 +/- 1.90 0.001% * 0.1002% (0.07 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA GLU- 56 22.24 +/- 1.95 0.000% * 0.4122% (0.27 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 56 27.21 +/- 1.88 0.000% * 1.0906% (0.71 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 56 27.85 +/- 4.56 0.000% * 0.8795% (0.57 0.02 0.02) = 0.000% T HG2 GLU- 64 - HA ARG+ 84 21.39 +/- 1.39 0.000% * 0.2200% (0.14 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 56 28.71 +/- 2.51 0.000% * 1.0390% (0.68 0.02 0.02) = 0.000% HB2 PRO 86 - HA LYS+ 108 25.73 +/- 3.39 0.000% * 0.3135% (0.20 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 107 29.11 +/- 3.65 0.000% * 0.7084% (0.46 0.02 0.02) = 0.000% HA1 GLY 58 - HA ARG+ 84 24.99 +/- 1.25 0.000% * 0.3944% (0.26 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 56 27.31 +/- 1.28 0.000% * 0.6019% (0.39 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 56 25.70 +/- 2.06 0.000% * 0.3390% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 10 24.86 +/- 1.48 0.000% * 0.2997% (0.20 0.02 0.02) = 0.000% HB3 PRO 86 - HA LYS+ 108 24.56 +/- 3.44 0.000% * 0.1023% (0.07 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 56 28.47 +/- 2.39 0.000% * 0.3390% (0.22 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 107 28.01 +/- 3.65 0.000% * 0.2311% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 56 31.35 +/- 4.06 0.000% * 0.4122% (0.27 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 107 29.96 +/- 1.83 0.000% * 0.2311% (0.15 0.02 0.02) = 0.000% HB VAL 80 - HA LYS+ 108 26.90 +/- 1.91 0.000% * 0.1023% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 32.89 +/- 1.38 0.000% * 0.3052% (0.20 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 107 38.22 +/- 1.72 0.000% * 0.7436% (0.48 0.02 0.02) = 0.000% HB3 PRO 35 - HA LYS+ 108 35.63 +/- 2.09 0.000% * 0.3291% (0.21 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 10 32.59 +/- 1.47 0.000% * 0.1667% (0.11 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA GLU- 10 31.53 +/- 1.43 0.000% * 0.1219% (0.08 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 10 34.74 +/- 1.30 0.000% * 0.1779% (0.12 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 10 39.93 +/- 3.98 0.000% * 0.2600% (0.17 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 10 34.28 +/- 1.12 0.000% * 0.0930% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 10 41.01 +/- 3.09 0.000% * 0.1219% (0.08 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 992 (2.21, 4.22, 56.98 ppm): 114 chemical-shift based assignments, quality = 0.53, support = 0.0113, residual support = 0.0113: HG3 GLN 16 - HA GLU- 12 4.72 +/- 1.21 10.531% * 3.2183% (0.94 0.02 0.02) = 56.478% kept HG3 GLN 16 - HA GLU- 10 4.60 +/- 1.80 8.347% * 1.3479% (0.39 0.02 0.02) = 18.749% HG2 GLN 16 - HA GLU- 12 4.61 +/- 1.58 10.265% * 0.5750% (0.17 0.02 0.02) = 9.836% O HG3 GLU- 56 - HA GLU- 56 2.78 +/- 0.49 49.875% * 0.0617% (0.02 0.02 1.47) = 5.132% HG2 GLN 16 - HA GLU- 10 4.37 +/- 1.63 12.695% * 0.2408% (0.07 0.02 0.02) = 5.095% HB3 PRO 52 - HA GLU- 56 5.96 +/- 1.54 4.924% * 0.2045% (0.06 0.02 0.02) = 1.678% HG3 GLU- 109 - HA LYS+ 108 5.64 +/- 0.91 1.251% * 0.6824% (0.20 0.02 4.28) = 1.422% HG3 GLU- 18 - HA GLU- 12 7.88 +/- 0.87 0.140% * 2.3842% (0.70 0.02 0.02) = 0.557% HG3 GLU- 109 - HA GLU- 107 6.95 +/- 1.91 1.372% * 0.1863% (0.05 0.02 0.02) = 0.426% HB3 PRO 35 - HA GLU- 12 9.84 +/- 2.52 0.049% * 2.5228% (0.74 0.02 0.02) = 0.207% HG3 GLN 102 - HA LYS+ 108 9.55 +/- 1.82 0.073% * 0.8503% (0.25 0.02 0.02) = 0.103% HA1 GLY 58 - HA GLU- 56 6.86 +/- 0.70 0.269% * 0.1647% (0.05 0.02 0.02) = 0.074% HG3 MET 126 - HA ASP- 82 19.40 +/- 7.69 0.013% * 1.9379% (0.57 0.02 0.02) = 0.042% HB2 GLU- 50 - HA GLU- 56 9.37 +/- 1.67 0.057% * 0.3653% (0.11 0.02 0.02) = 0.035% HG2 PRO 112 - HA LYS+ 108 11.73 +/- 1.44 0.013% * 1.3994% (0.41 0.02 0.02) = 0.029% HG2 MET 126 - HA ASP- 82 19.52 +/- 7.38 0.012% * 1.3793% (0.40 0.02 0.02) = 0.029% HG3 GLU- 18 - HA GLU- 10 10.96 +/- 0.89 0.014% * 0.9986% (0.29 0.02 0.02) = 0.023% HB3 PRO 35 - HA GLU- 10 13.31 +/- 1.51 0.006% * 1.0566% (0.31 0.02 0.02) = 0.010% HG3 MET 97 - HA ASP- 82 13.82 +/- 1.40 0.003% * 1.8009% (0.53 0.02 0.02) = 0.010% HB3 PRO 104 - HA LYS+ 108 12.99 +/- 1.93 0.019% * 0.2774% (0.08 0.02 0.02) = 0.009% HG2 GLU- 64 - HA LYS+ 108 14.97 +/- 2.02 0.003% * 1.3361% (0.39 0.02 0.02) = 0.008% HG2 PRO 112 - HA ASP- 82 14.74 +/- 0.77 0.002% * 2.0044% (0.58 0.02 0.02) = 0.007% HG3 GLN 102 - HA GLU- 107 11.20 +/- 1.61 0.015% * 0.2321% (0.07 0.02 0.02) = 0.006% HG3 GLU- 64 - HA LYS+ 108 15.97 +/- 2.17 0.002% * 0.9499% (0.28 0.02 0.02) = 0.004% HB3 PRO 35 - HA ASP- 82 17.07 +/- 1.15 0.001% * 1.5429% (0.45 0.02 0.02) = 0.003% HB3 GLU- 75 - HA LYS+ 108 12.49 +/- 1.75 0.008% * 0.1964% (0.06 0.02 0.02) = 0.003% HG3 MET 97 - HA GLU- 12 19.65 +/- 1.50 0.000% * 2.9446% (0.86 0.02 0.02) = 0.002% HG3 MET 126 - HA LYS+ 108 22.94 +/- 4.52 0.001% * 1.3530% (0.39 0.02 0.02) = 0.002% HG2 PRO 112 - HA GLU- 107 15.30 +/- 1.67 0.003% * 0.3820% (0.11 0.02 0.02) = 0.002% HB3 PRO 104 - HA GLU- 107 11.65 +/- 0.74 0.011% * 0.0757% (0.02 0.02 0.02) = 0.001% HB3 GLU- 75 - HA ASP- 82 14.02 +/- 0.60 0.003% * 0.2813% (0.08 0.02 0.02) = 0.001% HG2 GLU- 64 - HA GLU- 107 16.13 +/- 2.02 0.002% * 0.3647% (0.11 0.02 0.02) = 0.001% HG2 GLU- 64 - HA GLU- 56 15.78 +/- 1.14 0.002% * 0.4348% (0.13 0.02 0.02) = 0.001% HG2 GLU- 64 - HA ASP- 82 20.37 +/- 1.53 0.000% * 1.9138% (0.56 0.02 0.02) = 0.001% HB2 GLU- 50 - HA GLU- 12 22.05 +/- 1.53 0.000% * 2.6291% (0.77 0.02 0.02) = 0.001% HG2 MET 126 - HA LYS+ 108 23.08 +/- 4.70 0.001% * 0.9630% (0.28 0.02 0.02) = 0.001% HG3 GLU- 64 - HA GLU- 56 15.50 +/- 0.95 0.002% * 0.3091% (0.09 0.02 0.02) = 0.001% HG3 GLN 16 - HA ASP- 82 21.36 +/- 1.79 0.000% * 1.9683% (0.57 0.02 0.02) = 0.001% HG3 MET 97 - HA LYS+ 108 20.35 +/- 2.44 0.000% * 1.2573% (0.37 0.02 0.02) = 0.001% HB VAL 99 - HA LYS+ 108 16.95 +/- 2.79 0.001% * 0.3121% (0.09 0.02 0.02) = 0.001% HG3 GLU- 64 - HA ASP- 82 20.24 +/- 1.25 0.000% * 1.3605% (0.40 0.02 0.02) = 0.001% HG3 GLU- 18 - HA ASP- 82 20.87 +/- 1.28 0.000% * 1.4581% (0.43 0.02 0.02) = 0.001% HG3 GLU- 64 - HA GLU- 107 17.09 +/- 2.20 0.001% * 0.2593% (0.08 0.02 0.02) = 0.001% HG3 MET 97 - HA GLU- 10 21.03 +/- 1.44 0.000% * 1.2333% (0.36 0.02 0.02) = 0.001% HA1 GLY 58 - HA LYS+ 108 18.74 +/- 1.73 0.001% * 0.5060% (0.15 0.02 0.02) = 0.000% HG3 GLN 102 - HA GLU- 56 16.84 +/- 0.77 0.001% * 0.2767% (0.08 0.02 0.02) = 0.000% HG3 GLN 102 - HA ASP- 82 22.29 +/- 1.42 0.000% * 1.2179% (0.36 0.02 0.02) = 0.000% HB2 GLU- 50 - HA ASP- 82 23.33 +/- 0.57 0.000% * 1.6079% (0.47 0.02 0.02) = 0.000% HB VAL 99 - HA GLU- 56 15.41 +/- 1.06 0.002% * 0.1016% (0.03 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 107 25.82 +/- 5.27 0.000% * 0.3693% (0.11 0.02 0.02) = 0.000% HG3 MET 97 - HA GLU- 56 20.09 +/- 1.73 0.000% * 0.4091% (0.12 0.02 0.02) = 0.000% HB VAL 99 - HA ASP- 82 20.01 +/- 0.55 0.000% * 0.4471% (0.13 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 56 16.47 +/- 2.14 0.002% * 0.0903% (0.03 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 107 15.77 +/- 1.98 0.002% * 0.0536% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 12 26.10 +/- 1.54 0.000% * 1.4720% (0.43 0.02 0.02) = 0.000% HB2 GLU- 50 - HA LYS+ 108 25.45 +/- 1.63 0.000% * 1.1226% (0.33 0.02 0.02) = 0.000% HB VAL 99 - HA GLU- 12 24.19 +/- 1.43 0.000% * 0.7310% (0.21 0.02 0.02) = 0.000% HG2 GLN 16 - HA ASP- 82 21.36 +/- 1.41 0.000% * 0.3517% (0.10 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 107 25.90 +/- 5.49 0.000% * 0.2629% (0.08 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 12 31.34 +/- 2.05 0.000% * 3.1292% (0.91 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 12 31.98 +/- 2.02 0.000% * 3.2773% (0.96 0.02 0.02) = 0.000% HG3 GLU- 109 - HA ASP- 82 25.81 +/- 1.85 0.000% * 0.9774% (0.29 0.02 0.02) = 0.000% HB2 GLU- 50 - HA GLU- 10 26.43 +/- 1.06 0.000% * 1.1011% (0.32 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 107 19.20 +/- 1.58 0.000% * 0.1381% (0.04 0.02 0.02) = 0.000% HG3 GLU- 64 - HA GLU- 12 30.78 +/- 1.92 0.000% * 2.2246% (0.65 0.02 0.02) = 0.000% HG3 MET 97 - HA GLU- 107 23.24 +/- 2.31 0.000% * 0.3432% (0.10 0.02 0.02) = 0.000% HB VAL 99 - HA GLU- 107 19.14 +/- 2.68 0.001% * 0.0852% (0.02 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 25.72 +/- 0.70 0.000% * 0.7248% (0.21 0.02 0.02) = 0.000% HG3 GLU- 18 - HA GLU- 56 23.40 +/- 1.99 0.000% * 0.3313% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 12 29.04 +/- 1.78 0.000% * 1.1851% (0.35 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 108 26.10 +/- 2.10 0.000% * 0.6285% (0.18 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 25.54 +/- 1.40 0.000% * 0.4554% (0.13 0.02 0.02) = 0.000% HG3 GLN 102 - HA GLU- 12 32.87 +/- 1.81 0.000% * 1.9914% (0.58 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 12 39.81 +/- 7.56 0.000% * 3.1686% (0.92 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 82 30.15 +/- 0.69 0.000% * 0.9003% (0.26 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 32.89 +/- 1.38 0.000% * 1.3726% (0.40 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 12 39.93 +/- 7.24 0.000% * 2.2553% (0.66 0.02 0.02) = 0.000% HB VAL 99 - HA GLU- 10 26.18 +/- 1.33 0.000% * 0.3062% (0.09 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 56 27.21 +/- 1.88 0.000% * 0.3505% (0.10 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 10 30.08 +/- 1.70 0.000% * 0.6165% (0.18 0.02 0.02) = 0.000% HB2 GLU- 50 - HA GLU- 107 26.62 +/- 1.18 0.000% * 0.3064% (0.09 0.02 0.02) = 0.000% HG3 GLU- 18 - HA LYS+ 108 32.90 +/- 2.40 0.000% * 1.0180% (0.30 0.02 0.02) = 0.000% HG3 GLU- 109 - HA GLU- 56 25.59 +/- 2.84 0.000% * 0.2221% (0.06 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 10 34.28 +/- 1.12 0.000% * 1.3106% (0.38 0.02 0.02) = 0.000% HG3 GLU- 56 - HA LYS+ 108 26.09 +/- 2.18 0.000% * 0.1897% (0.06 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 12 30.20 +/- 2.12 0.000% * 0.4600% (0.13 0.02 0.02) = 0.000% HG3 GLN 16 - HA GLU- 56 30.39 +/- 2.46 0.000% * 0.4472% (0.13 0.02 0.02) = 0.000% HG3 GLU- 64 - HA GLU- 10 33.84 +/- 1.29 0.000% * 0.9317% (0.27 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 10 39.58 +/- 7.76 0.000% * 1.3271% (0.39 0.02 0.02) = 0.000% HB3 PRO 104 - HA ASP- 82 30.85 +/- 2.68 0.000% * 0.3974% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 107 26.50 +/- 2.28 0.000% * 0.1716% (0.05 0.02 0.02) = 0.000% HB3 PRO 35 - HA LYS+ 108 35.63 +/- 2.09 0.000% * 1.0772% (0.31 0.02 0.02) = 0.000% HG3 GLU- 56 - HA GLU- 12 31.04 +/- 2.66 0.000% * 0.4443% (0.13 0.02 0.02) = 0.000% HG3 GLU- 109 - HA GLU- 12 39.71 +/- 3.64 0.000% * 1.5982% (0.47 0.02 0.02) = 0.000% HG3 GLN 16 - HA LYS+ 108 37.92 +/- 2.71 0.000% * 1.3742% (0.40 0.02 0.02) = 0.000% HG3 GLN 102 - HA GLU- 10 35.06 +/- 1.45 0.000% * 0.8341% (0.24 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 56 23.24 +/- 1.28 0.000% * 0.0639% (0.02 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 10 32.59 +/- 1.47 0.000% * 0.4963% (0.14 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 10 39.73 +/- 7.39 0.000% * 0.9446% (0.28 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 56 38.71 +/- 4.46 0.000% * 0.4403% (0.13 0.02 0.02) = 0.000% HG3 GLU- 56 - HA GLU- 107 25.78 +/- 2.21 0.000% * 0.0518% (0.02 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 56 38.76 +/- 4.81 0.000% * 0.3134% (0.09 0.02 0.02) = 0.000% HG3 GLU- 56 - HA ASP- 82 32.60 +/- 1.65 0.000% * 0.2718% (0.08 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 10 31.51 +/- 1.31 0.000% * 0.1927% (0.06 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 12 39.84 +/- 1.66 0.000% * 0.6498% (0.19 0.02 0.02) = 0.000% HG3 GLU- 109 - HA GLU- 10 40.94 +/- 3.29 0.000% * 0.6694% (0.20 0.02 0.02) = 0.000% HG3 GLU- 18 - HA GLU- 107 35.34 +/- 2.12 0.000% * 0.2779% (0.08 0.02 0.02) = 0.000% HG2 GLN 16 - HA GLU- 56 30.51 +/- 2.25 0.000% * 0.0799% (0.02 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 107 38.22 +/- 1.72 0.000% * 0.2940% (0.09 0.02 0.02) = 0.000% HG3 GLU- 56 - HA GLU- 10 35.39 +/- 2.93 0.000% * 0.1861% (0.05 0.02 0.02) = 0.000% HG3 GLN 16 - HA GLU- 107 40.72 +/- 2.62 0.000% * 0.3751% (0.11 0.02 0.02) = 0.000% HG2 GLN 16 - HA LYS+ 108 38.09 +/- 2.70 0.000% * 0.2455% (0.07 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 10 42.74 +/- 1.71 0.000% * 0.2721% (0.08 0.02 0.02) = 0.000% HG2 GLN 16 - HA GLU- 107 40.87 +/- 2.37 0.000% * 0.0670% (0.02 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 8 structures by 0.66 A, eliminated. Peak unassigned. Peak 994 (1.91, 0.83, 15.60 ppm): 28 chemical-shift based assignments, quality = 0.789, support = 3.62, residual support = 67.7: O HB ILE 29 - QD1 ILE 29 2.34 +/- 0.22 90.476% * 89.8932% (0.79 3.62 67.76) = 99.958% kept HB3 ARG+ 53 - QD1 ILE 29 4.22 +/- 0.99 6.022% * 0.4015% (0.64 0.02 0.02) = 0.030% HB2 LEU 23 - QD1 ILE 29 5.52 +/- 0.87 0.752% * 0.5872% (0.93 0.02 2.02) = 0.005% HB3 GLN 16 - QG1 VAL 13 4.74 +/- 0.52 1.798% * 0.1709% (0.27 0.02 2.01) = 0.004% HB2 GLU- 10 - QG1 VAL 13 6.29 +/- 1.49 0.731% * 0.2755% (0.44 0.02 0.02) = 0.002% T HG2 GLU- 18 - QG1 VAL 13 7.06 +/- 0.97 0.190% * 0.1709% (0.27 0.02 0.02) = 0.000% HB3 GLU- 56 - QD1 ILE 29 10.68 +/- 1.11 0.012% * 0.5990% (0.95 0.02 0.02) = 0.000% HB3 GLN 102 - QD1 ILE 29 12.56 +/- 0.70 0.005% * 0.5567% (0.88 0.02 0.02) = 0.000% T HG2 GLU- 18 - QD1 ILE 29 11.99 +/- 0.83 0.008% * 0.1726% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD1 ILE 29 17.65 +/- 1.08 0.001% * 0.6152% (0.98 0.02 0.02) = 0.000% HB ILE 29 - QG1 VAL 13 17.03 +/- 1.19 0.001% * 0.4921% (0.78 0.02 0.02) = 0.000% HB3 GLN 16 - QD1 ILE 29 16.29 +/- 0.81 0.001% * 0.1726% (0.27 0.02 0.02) = 0.000% HB2 PRO 112 - QD1 ILE 29 19.60 +/- 0.97 0.000% * 0.5548% (0.88 0.02 0.02) = 0.000% HB2 LEU 23 - QG1 VAL 13 21.53 +/- 1.40 0.000% * 0.5813% (0.92 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 29 18.10 +/- 0.79 0.001% * 0.1903% (0.30 0.02 0.02) = 0.000% T HB2 GLU- 75 - QD1 ILE 29 17.32 +/- 0.98 0.001% * 0.1228% (0.19 0.02 0.02) = 0.000% HB2 GLU- 10 - QD1 ILE 29 21.66 +/- 1.53 0.000% * 0.2783% (0.44 0.02 0.02) = 0.000% HB3 ARG+ 53 - QG1 VAL 13 22.31 +/- 1.28 0.000% * 0.3975% (0.63 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 ILE 29 23.93 +/- 1.78 0.000% * 0.3021% (0.48 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 ILE 29 23.74 +/- 3.56 0.000% * 0.2783% (0.44 0.02 0.02) = 0.000% HB3 GLU- 56 - QG1 VAL 13 27.46 +/- 1.92 0.000% * 0.5931% (0.94 0.02 0.02) = 0.000% HB3 GLN 102 - QG1 VAL 13 28.50 +/- 1.27 0.000% * 0.5511% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG1 VAL 13 29.44 +/- 1.42 0.000% * 0.6091% (0.97 0.02 0.02) = 0.000% HB2 PRO 112 - QG1 VAL 13 29.53 +/- 1.08 0.000% * 0.5493% (0.87 0.02 0.02) = 0.000% HB3 CYS 123 - QG1 VAL 13 31.46 +/- 2.88 0.000% * 0.2991% (0.47 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 13 28.02 +/- 1.10 0.000% * 0.1884% (0.30 0.02 0.02) = 0.000% T HB2 GLU- 75 - QG1 VAL 13 27.29 +/- 1.18 0.000% * 0.1216% (0.19 0.02 0.02) = 0.000% HB2 PRO 116 - QG1 VAL 13 34.06 +/- 3.76 0.000% * 0.2755% (0.44 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.72, 0.83, 15.58 ppm): 8 chemical-shift based assignments, quality = 0.986, support = 1.04, residual support = 2.01: HB2 GLN 16 - QG1 VAL 13 3.49 +/- 0.56 93.803% * 95.9696% (0.99 1.04 2.01) = 99.977% kept HB3 LEU 23 - QD1 ILE 29 6.17 +/- 0.75 5.474% * 0.3174% (0.17 0.02 2.02) = 0.019% HB ILE 48 - QD1 ILE 29 8.49 +/- 0.65 0.707% * 0.5038% (0.27 0.02 0.02) = 0.004% HB2 GLN 16 - QD1 ILE 29 16.62 +/- 0.99 0.011% * 1.8121% (0.97 0.02 0.02) = 0.000% HB ILE 48 - QG1 VAL 13 21.79 +/- 0.75 0.002% * 0.5115% (0.27 0.02 0.02) = 0.000% HB3 LEU 23 - QG1 VAL 13 22.30 +/- 1.28 0.002% * 0.3222% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 117 - QD1 ILE 29 25.64 +/- 2.68 0.001% * 0.2796% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 117 - QG1 VAL 13 34.59 +/- 2.93 0.000% * 0.2838% (0.15 0.02 0.02) = 0.000% Distance limit 5.01 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 = 0.609, support = 2.22, residual support = 43.7: O HG12 ILE 29 - QD1 ILE 29 2.13 +/- 0.01 49.901% * 60.9980% (0.95 3.44 67.76) = 64.460% kept O HG13 ILE 29 - QD1 ILE 29 2.13 +/- 0.01 49.927% * 33.6123% (0.82 2.19 67.76) = 35.538% HB3 LEU 90 - QG1 VAL 13 6.61 +/- 1.06 0.106% * 0.3318% (0.89 0.02 0.02) = 0.001% HB ILE 19 - QD1 ILE 29 8.73 +/- 1.00 0.015% * 0.3185% (0.85 0.02 0.02) = 0.000% QG2 THR 24 - QD1 ILE 29 8.77 +/- 0.72 0.012% * 0.2666% (0.71 0.02 0.02) = 0.000% T HG LEU 17 - QG1 VAL 13 9.10 +/- 0.67 0.009% * 0.3223% (0.86 0.02 0.02) = 0.000% QB ALA 42 - QD1 ILE 29 10.08 +/- 0.90 0.006% * 0.3543% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD1 ILE 29 11.09 +/- 1.45 0.004% * 0.3473% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 32 - QD1 ILE 29 8.96 +/- 1.16 0.014% * 0.0817% (0.22 0.02 0.02) = 0.000% HB ILE 19 - QG1 VAL 13 12.52 +/- 0.78 0.001% * 0.3118% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 32 - QG1 VAL 13 10.67 +/- 0.84 0.004% * 0.0800% (0.21 0.02 0.02) = 0.000% QB ALA 42 - QG1 VAL 13 14.10 +/- 0.70 0.001% * 0.3469% (0.93 0.02 0.02) = 0.000% T HG LEU 17 - QD1 ILE 29 14.45 +/- 1.08 0.001% * 0.3293% (0.88 0.02 0.02) = 0.000% HG12 ILE 29 - QG1 VAL 13 17.24 +/- 1.24 0.000% * 0.3469% (0.93 0.02 0.02) = 0.000% HB3 LEU 90 - QD1 ILE 29 17.52 +/- 1.19 0.000% * 0.3389% (0.90 0.02 0.02) = 0.000% HG13 ILE 29 - QG1 VAL 13 17.35 +/- 1.11 0.000% * 0.3002% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 81 - QG1 VAL 13 19.36 +/- 2.30 0.000% * 0.3523% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 81 - QD1 ILE 29 21.25 +/- 1.53 0.000% * 0.3599% (0.96 0.02 0.02) = 0.000% QG2 THR 24 - QG1 VAL 13 20.77 +/- 1.54 0.000% * 0.2610% (0.70 0.02 0.02) = 0.000% HD3 LYS+ 60 - QG1 VAL 13 26.69 +/- 2.09 0.000% * 0.3400% (0.91 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.92, 4.29, 57.07 ppm): 105 chemical-shift based assignments, quality = 0.161, support = 2.97, residual support = 19.0: O HB2 ARG+ 84 - HA ARG+ 84 2.55 +/- 0.08 66.077% * 49.7962% (0.18 3.32 21.13) = 89.713% kept QD1 LEU 67 - HA GLU- 75 3.31 +/- 0.47 18.758% * 19.8127% (0.15 1.63 6.63) = 10.133% QD1 LEU 17 - HA ASP- 36 4.42 +/- 0.88 6.256% * 0.3062% (0.18 0.02 3.39) = 0.052% HB2 ARG+ 84 - HA SER 85 4.71 +/- 0.12 1.754% * 0.8951% (0.53 0.02 3.18) = 0.043% QG2 VAL 80 - HA ASP- 36 5.14 +/- 1.07 2.290% * 0.3971% (0.24 0.02 0.02) = 0.025% QG2 VAL 87 - HA SER 85 5.33 +/- 0.84 1.319% * 0.2980% (0.18 0.02 2.46) = 0.011% QG2 VAL 80 - HA SER 85 7.28 +/- 1.19 0.217% * 1.0621% (0.63 0.02 0.02) = 0.006% QG1 VAL 105 - HA GLU- 107 5.61 +/- 1.03 0.910% * 0.1021% (0.06 0.02 0.02) = 0.003% QD1 LEU 17 - HA SER 85 8.14 +/- 1.09 0.090% * 0.8190% (0.49 0.02 0.02) = 0.002% QG2 VAL 105 - HA GLU- 107 5.99 +/- 1.02 0.603% * 0.1126% (0.07 0.02 0.02) = 0.002% QD1 LEU 67 - HA SER 85 7.73 +/- 0.92 0.112% * 0.4406% (0.26 0.02 0.02) = 0.001% QG2 VAL 73 - HA GLU- 75 6.41 +/- 0.39 0.283% * 0.1645% (0.10 0.02 0.02) = 0.001% HG12 ILE 68 - HA GLU- 75 7.94 +/- 0.56 0.080% * 0.5800% (0.35 0.02 0.95) = 0.001% QG2 VAL 80 - HA ARG+ 84 7.89 +/- 0.77 0.095% * 0.3564% (0.21 0.02 0.02) = 0.001% QG2 VAL 62 - HA GLU- 64 7.08 +/- 0.26 0.152% * 0.2221% (0.13 0.02 6.06) = 0.001% QD1 LEU 67 - HA ARG+ 84 7.26 +/- 0.77 0.182% * 0.1478% (0.09 0.02 0.02) = 0.001% QG2 VAL 40 - HA GLU- 75 7.60 +/- 0.68 0.116% * 0.1645% (0.10 0.02 0.02) = 0.001% QG2 VAL 40 - HA SER 85 8.40 +/- 0.95 0.061% * 0.2980% (0.18 0.02 0.02) = 0.000% QG2 VAL 87 - HA ARG+ 84 7.98 +/- 0.88 0.115% * 0.1000% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 64 8.93 +/- 1.01 0.053% * 0.2018% (0.12 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 64 8.84 +/- 0.53 0.040% * 0.2433% (0.15 0.02 0.02) = 0.000% QG2 VAL 80 - HA GLU- 75 10.90 +/- 1.04 0.014% * 0.5865% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA GLU- 107 9.45 +/- 1.51 0.053% * 0.1403% (0.08 0.02 0.02) = 0.000% QD1 LEU 17 - HA ARG+ 84 10.23 +/- 1.16 0.020% * 0.2748% (0.16 0.02 0.02) = 0.000% HG12 ILE 68 - HA SER 85 13.05 +/- 1.62 0.005% * 1.0504% (0.63 0.02 0.02) = 0.000% QG2 VAL 40 - HA GLU- 64 9.50 +/- 0.88 0.031% * 0.1645% (0.10 0.02 0.02) = 0.000% QG2 VAL 40 - HA ASP- 36 8.95 +/- 1.00 0.042% * 0.1114% (0.07 0.02 0.02) = 0.000% QG2 VAL 40 - HA ARG+ 84 9.14 +/- 0.87 0.041% * 0.1000% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 75 10.05 +/- 0.59 0.020% * 0.2018% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA GLU- 75 13.29 +/- 1.76 0.007% * 0.5904% (0.35 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 56 9.74 +/- 0.78 0.025% * 0.1235% (0.07 0.02 0.02) = 0.000% QG2 VAL 105 - HA GLU- 64 14.66 +/- 2.39 0.006% * 0.4738% (0.28 0.02 0.02) = 0.000% QG2 VAL 87 - HA ASP- 36 10.14 +/- 1.53 0.026% * 0.1114% (0.07 0.02 0.02) = 0.000% QG2 VAL 62 - HA GLU- 75 10.96 +/- 0.70 0.012% * 0.2221% (0.13 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA GLU- 75 12.60 +/- 0.98 0.005% * 0.4943% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 64 14.66 +/- 4.47 0.008% * 0.2880% (0.17 0.02 0.02) = 0.000% HG12 ILE 68 - HA GLU- 64 13.12 +/- 0.65 0.004% * 0.5800% (0.35 0.02 0.02) = 0.000% QG2 VAL 80 - HA GLU- 64 13.50 +/- 1.02 0.003% * 0.5865% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 75 14.93 +/- 3.02 0.006% * 0.2880% (0.17 0.02 0.02) = 0.000% QG2 VAL 73 - HA SER 85 12.67 +/- 1.10 0.005% * 0.2980% (0.18 0.02 0.02) = 0.000% QG1 VAL 105 - HA GLU- 64 14.04 +/- 1.79 0.004% * 0.4297% (0.26 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA ASP- 36 14.32 +/- 1.83 0.004% * 0.3347% (0.20 0.02 0.02) = 0.000% QG2 VAL 73 - HA GLU- 64 11.43 +/- 0.55 0.009% * 0.1645% (0.10 0.02 0.02) = 0.000% HG12 ILE 68 - HA ARG+ 84 13.44 +/- 1.15 0.004% * 0.3525% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA GLU- 64 16.61 +/- 2.04 0.002% * 0.5904% (0.35 0.02 0.02) = 0.000% QG2 ILE 29 - HA GLU- 56 11.66 +/- 1.72 0.011% * 0.0903% (0.05 0.02 0.02) = 0.000% QG2 VAL 62 - HA GLU- 56 11.97 +/- 1.23 0.007% * 0.1359% (0.08 0.02 0.02) = 0.000% QG1 VAL 47 - HA SER 85 14.19 +/- 1.51 0.003% * 0.3655% (0.22 0.02 0.02) = 0.000% QG2 VAL 105 - HA GLU- 75 16.28 +/- 2.06 0.002% * 0.4738% (0.28 0.02 0.02) = 0.000% QG2 VAL 73 - HA ARG+ 84 11.95 +/- 0.82 0.007% * 0.1000% (0.06 0.02 0.02) = 0.000% QG2 ILE 29 - HA SER 85 13.98 +/- 1.19 0.003% * 0.2672% (0.16 0.02 0.02) = 0.000% QD1 LEU 67 - HA ASP- 36 13.13 +/- 1.08 0.004% * 0.1647% (0.10 0.02 0.02) = 0.000% QG1 VAL 105 - HA GLU- 75 15.56 +/- 1.37 0.002% * 0.4297% (0.26 0.02 0.02) = 0.000% QD1 LEU 17 - HA GLU- 75 15.80 +/- 0.73 0.001% * 0.4522% (0.27 0.02 0.02) = 0.000% QG2 VAL 105 - HA GLU- 56 15.91 +/- 1.87 0.002% * 0.2899% (0.17 0.02 0.02) = 0.000% QG2 VAL 62 - HA SER 85 16.44 +/- 1.20 0.001% * 0.4022% (0.24 0.02 0.02) = 0.000% QG1 VAL 105 - HA GLU- 56 15.80 +/- 1.33 0.001% * 0.2629% (0.16 0.02 0.02) = 0.000% QG2 ILE 29 - HA ASP- 36 13.27 +/- 0.79 0.004% * 0.0999% (0.06 0.02 0.02) = 0.000% QG2 VAL 73 - HA GLU- 107 12.24 +/- 1.38 0.007% * 0.0391% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HA ASP- 36 14.89 +/- 1.20 0.002% * 0.1504% (0.09 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 75 14.99 +/- 0.62 0.002% * 0.1645% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 107 21.15 +/- 5.09 0.004% * 0.0685% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA SER 85 21.44 +/- 2.06 0.000% * 1.0692% (0.64 0.02 0.02) = 0.000% QG2 ILE 29 - HA GLU- 75 15.10 +/- 0.70 0.002% * 0.1475% (0.09 0.02 0.02) = 0.000% HG12 ILE 68 - HA GLU- 107 15.73 +/- 2.20 0.002% * 0.1379% (0.08 0.02 0.02) = 0.000% QG2 ILE 29 - HA GLU- 64 15.25 +/- 0.65 0.002% * 0.1475% (0.09 0.02 0.02) = 0.000% QD1 LEU 17 - HA GLU- 64 18.66 +/- 0.65 0.000% * 0.4522% (0.27 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA GLU- 64 19.53 +/- 1.24 0.000% * 0.4942% (0.29 0.02 0.02) = 0.000% QG1 VAL 47 - HA ARG+ 84 15.53 +/- 0.73 0.001% * 0.1227% (0.07 0.02 0.02) = 0.000% QG1 VAL 47 - HA ASP- 36 15.79 +/- 0.99 0.001% * 0.1367% (0.08 0.02 0.02) = 0.000% QG2 VAL 62 - HA ARG+ 84 17.02 +/- 1.00 0.001% * 0.1350% (0.08 0.02 0.02) = 0.000% QG2 ILE 29 - HA ARG+ 84 16.29 +/- 1.00 0.001% * 0.0897% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA ARG+ 84 20.95 +/- 2.04 0.000% * 0.3588% (0.21 0.02 0.02) = 0.000% QG1 VAL 105 - HA SER 85 23.52 +/- 1.82 0.000% * 0.7782% (0.46 0.02 0.02) = 0.000% QG2 VAL 105 - HA SER 85 24.16 +/- 1.77 0.000% * 0.8581% (0.51 0.02 0.02) = 0.000% QG2 VAL 40 - HA GLU- 56 16.76 +/- 1.10 0.001% * 0.1007% (0.06 0.02 0.02) = 0.000% HG12 ILE 68 - HA ASP- 36 21.07 +/- 1.35 0.000% * 0.3928% (0.23 0.02 0.02) = 0.000% QG2 VAL 80 - HA GLU- 56 20.93 +/- 1.46 0.000% * 0.3589% (0.21 0.02 0.02) = 0.000% HG12 ILE 68 - HA GLU- 56 22.04 +/- 1.61 0.000% * 0.3549% (0.21 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 64 19.46 +/- 0.92 0.000% * 0.1645% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA SER 85 25.23 +/- 3.36 0.000% * 0.5216% (0.31 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 56 19.25 +/- 1.04 0.000% * 0.1488% (0.09 0.02 0.02) = 0.000% QD1 LEU 17 - HA GLU- 56 21.74 +/- 1.77 0.000% * 0.2767% (0.17 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 107 16.91 +/- 1.28 0.001% * 0.0578% (0.03 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 107 16.45 +/- 1.50 0.001% * 0.0480% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA ARG+ 84 23.15 +/- 3.64 0.000% * 0.1750% (0.10 0.02 0.02) = 0.000% QG2 VAL 73 - HA ASP- 36 19.98 +/- 1.10 0.000% * 0.1114% (0.07 0.02 0.02) = 0.000% QG2 VAL 105 - HA ARG+ 84 24.60 +/- 1.74 0.000% * 0.2879% (0.17 0.02 0.02) = 0.000% QG1 VAL 105 - HA ARG+ 84 23.92 +/- 1.47 0.000% * 0.2611% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA GLU- 56 26.21 +/- 2.71 0.000% * 0.3613% (0.22 0.02 0.02) = 0.000% QG2 VAL 73 - HA GLU- 56 21.66 +/- 1.67 0.000% * 0.1007% (0.06 0.02 0.02) = 0.000% QG2 VAL 62 - HA GLU- 107 19.96 +/- 1.56 0.000% * 0.0528% (0.03 0.02 0.02) = 0.000% QG2 VAL 80 - HA GLU- 107 24.74 +/- 1.83 0.000% * 0.1394% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA ASP- 36 29.88 +/- 2.46 0.000% * 0.3998% (0.24 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 56 23.54 +/- 1.67 0.000% * 0.1007% (0.06 0.02 0.02) = 0.000% QG2 VAL 105 - HA ASP- 36 28.76 +/- 1.44 0.000% * 0.3208% (0.19 0.02 0.02) = 0.000% QG2 VAL 40 - HA GLU- 107 20.54 +/- 1.49 0.000% * 0.0391% (0.02 0.02 0.02) = 0.000% QG1 VAL 105 - HA ASP- 36 28.18 +/- 1.31 0.000% * 0.2910% (0.17 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA GLU- 56 30.13 +/- 1.78 0.000% * 0.3024% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA ASP- 36 29.59 +/- 4.22 0.000% * 0.1950% (0.12 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA GLU- 107 27.10 +/- 1.88 0.000% * 0.1175% (0.07 0.02 0.02) = 0.000% QG2 ILE 29 - HA GLU- 107 22.47 +/- 1.81 0.000% * 0.0351% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 56 31.53 +/- 4.48 0.000% * 0.1762% (0.11 0.02 0.02) = 0.000% QD1 LEU 17 - HA GLU- 107 27.98 +/- 1.47 0.000% * 0.1075% (0.06 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 107 25.49 +/- 2.00 0.000% * 0.0391% (0.02 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.75, residual support = 2.02: QD2 LEU 23 - QD1 ILE 29 2.77 +/- 0.60 99.993% * 92.5508% (0.98 0.75 2.02) = 100.000% kept QG1 VAL 122 - QD1 ILE 29 17.54 +/- 1.01 0.003% * 2.5123% (0.99 0.02 0.02) = 0.000% QD2 LEU 23 - QG1 VAL 13 16.88 +/- 0.98 0.003% * 2.4465% (0.97 0.02 0.02) = 0.000% QG1 VAL 122 - QG1 VAL 13 23.86 +/- 2.00 0.000% * 2.4904% (0.98 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1004 (8.65, 4.28, 56.71 ppm): 10 chemical-shift based assignments, quality = 0.352, support = 1.87, residual support = 3.18: O HN SER 85 - HA ARG+ 84 2.31 +/- 0.12 78.995% * 97.6106% (0.35 1.87 3.18) = 99.886% kept O HN SER 85 - HA SER 85 2.89 +/- 0.02 21.000% * 0.4190% (0.14 0.02 3.69) = 0.114% HN SER 85 - HA GLU- 75 13.76 +/- 0.75 0.002% * 0.2865% (0.10 0.02 0.02) = 0.000% HN SER 85 - HA ASN 76 14.23 +/- 0.93 0.002% * 0.1925% (0.06 0.02 0.02) = 0.000% HN SER 85 - HA ASN 119 18.53 +/- 2.67 0.000% * 0.2795% (0.09 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 64 20.16 +/- 0.98 0.000% * 0.3702% (0.12 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 10 19.36 +/- 1.48 0.000% * 0.1276% (0.04 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 107 28.81 +/- 1.84 0.000% * 0.4826% (0.16 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 108 25.25 +/- 2.05 0.000% * 0.1258% (0.04 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 56 29.93 +/- 1.49 0.000% * 0.1057% (0.04 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.34, 4.26, 56.70 ppm): 84 chemical-shift based assignments, quality = 0.279, support = 1.87, residual support = 2.68: O HN GLU- 109 - HA LYS+ 108 2.49 +/- 0.17 29.093% * 52.1737% (0.45 2.99 4.28) = 62.557% kept O HN LYS+ 108 - HA LYS+ 108 2.55 +/- 0.31 28.173% * 31.9492% (0.27 3.02 10.29) = 37.096% O HN LYS+ 108 - HA GLU- 107 2.84 +/- 0.35 15.030% * 0.3530% (0.45 0.02 4.30) = 0.219% O HN ASN 76 - HA ASN 76 2.83 +/- 0.03 13.301% * 0.1174% (0.15 0.02 0.97) = 0.064% O HN ASN 76 - HA GLU- 75 2.86 +/- 0.24 13.681% * 0.0932% (0.12 0.02 0.02) = 0.053% HN GLU- 109 - HA GLU- 107 5.53 +/- 0.87 0.345% * 0.5821% (0.74 0.02 0.02) = 0.008% HN GLY 114 - HA ASN 76 9.58 +/- 1.72 0.103% * 0.1522% (0.19 0.02 0.02) = 0.001% HN GLY 114 - HA ASN 119 8.50 +/- 2.45 0.064% * 0.2069% (0.26 0.02 0.02) = 0.001% HN GLU- 50 - HA GLU- 56 7.88 +/- 1.52 0.050% * 0.1194% (0.15 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 107 10.03 +/- 1.36 0.009% * 0.5373% (0.69 0.02 0.02) = 0.000% HN ASN 76 - HA ASN 119 8.88 +/- 1.48 0.028% * 0.1596% (0.20 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 64 10.61 +/- 2.25 0.021% * 0.1495% (0.19 0.02 0.02) = 0.000% HN GLY 114 - HA LYS+ 108 11.36 +/- 2.66 0.016% * 0.1959% (0.25 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 10.04 +/- 1.49 0.009% * 0.3222% (0.41 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 75 9.67 +/- 1.33 0.020% * 0.1208% (0.15 0.02 0.02) = 0.000% HN GLU- 109 - HA ASN 119 16.74 +/- 3.33 0.006% * 0.3688% (0.47 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 107 13.65 +/- 3.22 0.005% * 0.3266% (0.42 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 64 9.57 +/- 0.94 0.013% * 0.1152% (0.15 0.02 0.02) = 0.000% HN ASN 76 - HA ARG+ 84 10.82 +/- 1.20 0.005% * 0.2034% (0.26 0.02 0.02) = 0.000% HN GLY 71 - HA ARG+ 84 11.03 +/- 1.23 0.005% * 0.1351% (0.17 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 64 13.00 +/- 1.40 0.002% * 0.2459% (0.31 0.02 0.02) = 0.000% HN GLY 71 - HA SER 85 10.50 +/- 1.47 0.007% * 0.0510% (0.07 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 64 13.85 +/- 0.63 0.001% * 0.2835% (0.36 0.02 0.02) = 0.000% HN ASN 76 - HA SER 85 12.38 +/- 1.47 0.002% * 0.0768% (0.10 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 75 14.49 +/- 1.05 0.001% * 0.2153% (0.27 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 75 15.15 +/- 1.33 0.001% * 0.1988% (0.25 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 64 15.90 +/- 1.70 0.001% * 0.2664% (0.34 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 75 12.16 +/- 0.66 0.002% * 0.0619% (0.08 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASN 119 18.77 +/- 3.75 0.000% * 0.2237% (0.29 0.02 0.02) = 0.000% HN GLU- 109 - HA ASN 76 16.91 +/- 1.26 0.000% * 0.2713% (0.35 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 64 16.93 +/- 2.44 0.000% * 0.1616% (0.21 0.02 0.02) = 0.000% HN ASN 76 - HA LYS+ 108 16.58 +/- 1.97 0.000% * 0.1510% (0.19 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 75 16.34 +/- 1.81 0.000% * 0.1306% (0.17 0.02 0.02) = 0.000% HN GLY 71 - HA ASN 76 14.67 +/- 0.61 0.001% * 0.0780% (0.10 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 56 15.62 +/- 1.13 0.001% * 0.1036% (0.13 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 18 16.63 +/- 0.47 0.000% * 0.1613% (0.21 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 75 17.78 +/- 0.82 0.000% * 0.2292% (0.29 0.02 0.02) = 0.000% HN ALA 103 - HA ASN 76 18.88 +/- 1.54 0.000% * 0.2504% (0.32 0.02 0.02) = 0.000% HN ALA 103 - HA ASN 119 20.89 +/- 3.05 0.000% * 0.3404% (0.43 0.02 0.02) = 0.000% HN GLY 114 - HA ARG+ 84 20.28 +/- 1.99 0.000% * 0.2638% (0.34 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 16.98 +/- 2.36 0.000% * 0.1003% (0.13 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 107 19.87 +/- 2.05 0.000% * 0.2518% (0.32 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASN 76 18.90 +/- 2.25 0.000% * 0.1645% (0.21 0.02 0.02) = 0.000% HN GLU- 50 - HA ASN 76 21.13 +/- 1.44 0.000% * 0.2887% (0.37 0.02 0.02) = 0.000% HN GLY 71 - HA ASN 119 17.85 +/- 1.87 0.000% * 0.1060% (0.14 0.02 0.02) = 0.000% HN GLU- 109 - HA ARG+ 84 23.80 +/- 1.64 0.000% * 0.4701% (0.60 0.02 0.02) = 0.000% HN GLU- 50 - HA ARG+ 84 23.97 +/- 0.97 0.000% * 0.5003% (0.64 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 107 20.52 +/- 2.29 0.000% * 0.1673% (0.21 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 107 25.04 +/- 1.31 0.000% * 0.6194% (0.79 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 24.06 +/- 1.72 0.000% * 0.3714% (0.47 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 64 18.70 +/- 0.64 0.000% * 0.0766% (0.10 0.02 0.02) = 0.000% HN ALA 103 - HA ARG+ 84 25.31 +/- 1.38 0.000% * 0.4339% (0.55 0.02 0.02) = 0.000% HN GLU- 50 - HA ASN 119 25.69 +/- 2.64 0.000% * 0.3924% (0.50 0.02 0.02) = 0.000% HN GLU- 50 - HA SER 85 22.25 +/- 1.27 0.000% * 0.1888% (0.24 0.02 0.02) = 0.000% HN GLY 114 - HA SER 85 21.87 +/- 1.73 0.000% * 0.0996% (0.13 0.02 0.02) = 0.000% HN LYS+ 108 - HA ARG+ 84 25.78 +/- 1.68 0.000% * 0.2851% (0.36 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 18 20.20 +/- 0.70 0.000% * 0.0656% (0.08 0.02 0.02) = 0.000% HN GLU- 109 - HA SER 85 24.17 +/- 2.14 0.000% * 0.1774% (0.23 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 18 19.19 +/- 0.96 0.000% * 0.0436% (0.06 0.02 0.02) = 0.000% HN ALA 103 - HA SER 85 24.66 +/- 1.69 0.000% * 0.1638% (0.21 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 10 28.15 +/- 1.06 0.000% * 0.3775% (0.48 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 56 24.92 +/- 1.55 0.000% * 0.1122% (0.14 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 18 26.67 +/- 0.59 0.000% * 0.1399% (0.18 0.02 0.02) = 0.000% HN LYS+ 108 - HA SER 85 25.98 +/- 2.35 0.000% * 0.1076% (0.14 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 56 24.53 +/- 1.87 0.000% * 0.0681% (0.09 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 23.90 +/- 1.46 0.000% * 0.0564% (0.07 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 10 26.81 +/- 1.81 0.000% * 0.1020% (0.13 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 10 29.03 +/- 1.47 0.000% * 0.1535% (0.20 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 56 26.69 +/- 2.46 0.000% * 0.0630% (0.08 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 56 25.00 +/- 1.41 0.000% * 0.0486% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 18 30.44 +/- 1.91 0.000% * 0.1516% (0.19 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 18 29.07 +/- 1.78 0.000% * 0.0851% (0.11 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 10 38.05 +/- 1.27 0.000% * 0.3274% (0.42 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 31.54 +/- 2.08 0.000% * 0.0919% (0.12 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 56 26.77 +/- 1.83 0.000% * 0.0323% (0.04 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 10 40.59 +/- 2.29 0.000% * 0.3547% (0.45 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 10 38.70 +/- 2.17 0.000% * 0.1990% (0.25 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 12 27.93 +/- 2.14 0.000% * 0.0229% (0.03 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 12 27.14 +/- 1.59 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 10 41.86 +/- 2.39 0.000% * 0.2151% (0.27 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 12 35.60 +/- 1.43 0.000% * 0.0489% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 12 39.29 +/- 2.12 0.000% * 0.0530% (0.07 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 12 37.25 +/- 2.84 0.000% * 0.0297% (0.04 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 12 40.43 +/- 2.25 0.000% * 0.0321% (0.04 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1006 (8.36, 4.21, 56.81 ppm): 25 chemical-shift based assignments, quality = 0.214, support = 1.52, residual support = 2.18: O HN GLU- 109 - HA LYS+ 108 2.49 +/- 0.17 52.627% * 45.5783% (0.42 2.99 4.28) = 50.900% kept O HN LYS+ 108 - HA LYS+ 108 2.55 +/- 0.31 47.354% * 48.8620% (0.45 3.02 10.29) = 49.100% HN ALA 103 - HA LYS+ 108 10.04 +/- 1.49 0.016% * 0.3188% (0.44 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 16.98 +/- 2.36 0.001% * 0.2524% (0.35 0.02 0.02) = 0.000% HN GLY 71 - HA ASP- 82 16.13 +/- 0.97 0.001% * 0.1107% (0.15 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 18 16.63 +/- 0.47 0.001% * 0.0537% (0.07 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 18 19.19 +/- 0.96 0.000% * 0.0997% (0.14 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 23.90 +/- 1.46 0.000% * 0.2441% (0.34 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 12 27.14 +/- 1.59 0.000% * 0.4537% (0.63 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 10 26.81 +/- 1.81 0.000% * 0.2530% (0.35 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 24.06 +/- 1.72 0.000% * 0.1358% (0.19 0.02 0.02) = 0.000% HN GLU- 109 - HA ASP- 82 25.42 +/- 1.23 0.000% * 0.1337% (0.18 0.02 0.02) = 0.000% HN ALA 103 - HA ASP- 82 26.68 +/- 1.32 0.000% * 0.1398% (0.19 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 18 26.67 +/- 0.59 0.000% * 0.1260% (0.17 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASP- 82 27.41 +/- 1.97 0.000% * 0.1420% (0.20 0.02 0.02) = 0.000% HN GLU- 50 - HA ASP- 82 23.95 +/- 0.61 0.000% * 0.0596% (0.08 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 12 35.60 +/- 1.43 0.000% * 0.5729% (0.79 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 10 28.15 +/- 1.06 0.000% * 0.1361% (0.19 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 12 39.29 +/- 2.12 0.000% * 0.5480% (0.76 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 18 30.44 +/- 1.91 0.000% * 0.1205% (0.17 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 12 40.43 +/- 2.25 0.000% * 0.5819% (0.80 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 31.54 +/- 2.08 0.000% * 0.1279% (0.18 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 10 38.05 +/- 1.27 0.000% * 0.3194% (0.44 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 10 40.59 +/- 2.29 0.000% * 0.3055% (0.42 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 10 41.86 +/- 2.39 0.000% * 0.3244% (0.45 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1007 (8.07, 4.22, 56.74 ppm): 40 chemical-shift based assignments, quality = 0.422, support = 1.31, residual support = 1.17: HN LYS+ 110 - HA LYS+ 108 3.14 +/- 0.60 72.841% * 78.2992% (0.42 1.32 1.17) = 99.785% kept HN ASN 15 - HA GLU- 12 4.85 +/- 0.53 7.061% * 1.2859% (0.46 0.02 1.06) = 0.159% HN CYS 121 - HA ASN 76 5.56 +/- 1.55 8.325% * 0.1278% (0.05 0.02 0.02) = 0.019% HN MET 118 - HA ASN 119 5.10 +/- 0.62 4.417% * 0.1806% (0.06 0.02 0.77) = 0.014% HN ASN 15 - HA GLU- 10 7.94 +/- 1.08 0.344% * 1.0308% (0.37 0.02 0.02) = 0.006% HN CYS 121 - HA ASN 119 5.78 +/- 0.69 2.057% * 0.1667% (0.06 0.02 0.02) = 0.006% HN LYS+ 110 - HA GLU- 107 7.02 +/- 0.81 0.562% * 0.3892% (0.14 0.02 0.02) = 0.004% HN ASN 15 - HA GLU- 18 7.60 +/- 0.18 0.308% * 0.6496% (0.23 0.02 9.91) = 0.003% HN VAL 122 - HA ASN 76 6.24 +/- 2.08 2.987% * 0.0355% (0.01 0.02 0.02) = 0.002% HN MET 118 - HA ASN 76 10.12 +/- 2.95 0.544% * 0.1385% (0.05 0.02 0.02) = 0.001% HN VAL 122 - HA ASN 119 8.27 +/- 1.09 0.490% * 0.0464% (0.02 0.02 0.02) = 0.000% HN MET 118 - HA LYS+ 108 18.28 +/- 3.76 0.010% * 1.2887% (0.46 0.02 0.02) = 0.000% HN CYS 121 - HA LYS+ 108 14.85 +/- 2.13 0.009% * 1.1896% (0.42 0.02 0.02) = 0.000% HN LYS+ 110 - HA ASN 119 15.49 +/- 2.79 0.023% * 0.1667% (0.06 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 108 14.81 +/- 1.82 0.007% * 0.3308% (0.12 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 107 20.60 +/- 4.60 0.003% * 0.4216% (0.15 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 107 18.20 +/- 2.45 0.003% * 0.3892% (0.14 0.02 0.02) = 0.000% HN LYS+ 110 - HA ASN 76 15.37 +/- 1.05 0.005% * 0.1278% (0.05 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 18 25.14 +/- 1.63 0.000% * 0.7573% (0.27 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 107 18.43 +/- 1.98 0.002% * 0.1082% (0.04 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 18 30.28 +/- 3.21 0.000% * 0.8203% (0.29 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 12 32.84 +/- 2.28 0.000% * 1.4990% (0.53 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 18 29.08 +/- 1.76 0.000% * 0.7573% (0.27 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 10 33.40 +/- 2.15 0.000% * 1.2017% (0.43 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 18 24.70 +/- 1.37 0.000% * 0.2105% (0.07 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 12 37.46 +/- 3.52 0.000% * 1.6238% (0.58 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 12 37.90 +/- 1.90 0.000% * 1.4990% (0.53 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 10 38.63 +/- 3.38 0.000% * 1.3018% (0.46 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 12 32.39 +/- 2.50 0.000% * 0.4168% (0.15 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 56 24.98 +/- 1.16 0.000% * 0.0941% (0.03 0.02 0.02) = 0.000% HN ASN 15 - HA LYS+ 108 37.70 +/- 2.37 0.000% * 1.0205% (0.36 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 10 39.05 +/- 2.25 0.000% * 1.2017% (0.43 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 10 32.77 +/- 2.18 0.000% * 0.3341% (0.12 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 56 27.36 +/- 1.95 0.000% * 0.0807% (0.03 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 56 28.79 +/- 1.23 0.000% * 0.0941% (0.03 0.02 0.02) = 0.000% HN ASN 15 - HA ASN 76 29.69 +/- 1.02 0.000% * 0.1096% (0.04 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 56 31.06 +/- 3.24 0.000% * 0.1019% (0.04 0.02 0.02) = 0.000% HN ASN 15 - HA ASN 119 35.01 +/- 1.98 0.000% * 0.1430% (0.05 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 107 40.14 +/- 2.14 0.000% * 0.3338% (0.12 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 56 29.11 +/- 1.51 0.000% * 0.0262% (0.01 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 1 structures by 0.10 A, kept. 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: HE22 GLN 102 - HA GLU- 107 11.63 +/- 2.63 25.060% * 4.9367% (0.24 0.02 0.02) = 35.737% HE22 GLN 102 - HA GLU- 64 11.97 +/- 1.97 16.617% * 3.4023% (0.16 0.02 0.02) = 16.331% HE22 GLN 102 - HA GLU- 75 11.63 +/- 1.42 17.550% * 2.5413% (0.12 0.02 0.02) = 12.884% HZ2 TRP 51 - HA GLU- 64 12.51 +/- 1.47 9.746% * 2.2206% (0.11 0.02 0.02) = 6.252% QE PHE 34 - HA ARG+ 84 15.94 +/- 0.73 2.244% * 7.9982% (0.38 0.02 0.02) = 5.184% QE PHE 34 - HA SER 85 13.65 +/- 1.11 6.209% * 2.5951% (0.12 0.02 0.02) = 4.654% HZ2 TRP 51 - HA GLU- 75 14.32 +/- 1.02 4.526% * 1.6587% (0.08 0.02 0.02) = 2.169% HE22 GLN 102 - HA ASN 76 15.75 +/- 1.29 2.520% * 2.7979% (0.13 0.02 0.02) = 2.037% HE22 GLN 102 - HA ARG+ 84 20.57 +/- 1.86 0.564% * 12.2543% (0.59 0.02 0.02) = 1.996% HZ PHE 34 - HA ARG+ 84 18.80 +/- 0.84 0.833% * 7.9982% (0.38 0.02 0.02) = 1.926% HE22 GLN 102 - HA ASN 119 18.48 +/- 2.44 1.497% * 3.8975% (0.19 0.02 0.02) = 1.686% HZ PHE 34 - HA SER 85 16.32 +/- 1.22 2.091% * 2.5951% (0.12 0.02 0.02) = 1.567% QE PHE 34 - HA GLU- 64 17.07 +/- 0.86 1.568% * 2.2206% (0.11 0.02 0.02) = 1.006% HZ2 TRP 51 - HA ARG+ 84 21.38 +/- 1.02 0.389% * 7.9982% (0.38 0.02 0.02) = 0.899% HE22 GLN 102 - HA SER 85 19.83 +/- 2.10 0.767% * 3.9760% (0.19 0.02 0.02) = 0.881% HZ2 TRP 51 - HA GLU- 107 18.52 +/- 1.79 0.899% * 3.2221% (0.15 0.02 0.02) = 0.837% QE PHE 34 - HA GLU- 75 16.80 +/- 0.83 1.647% * 1.6587% (0.08 0.02 0.02) = 0.789% HZ PHE 34 - HA GLU- 64 19.00 +/- 1.03 0.833% * 2.2206% (0.11 0.02 0.02) = 0.535% HZ2 TRP 51 - HA SER 85 19.71 +/- 1.59 0.679% * 2.5951% (0.12 0.02 0.02) = 0.509% HZ2 TRP 51 - HA ASN 76 18.54 +/- 1.40 0.952% * 1.8262% (0.09 0.02 0.02) = 0.502% QE PHE 34 - HA ASN 76 19.01 +/- 1.43 0.886% * 1.8262% (0.09 0.02 0.02) = 0.467% HZ PHE 34 - HA GLU- 75 19.06 +/- 1.00 0.781% * 1.6587% (0.08 0.02 0.02) = 0.374% HZ2 TRP 51 - HA ASN 119 22.71 +/- 2.55 0.360% * 2.5438% (0.12 0.02 0.02) = 0.265% HZ PHE 34 - HA ASN 76 21.71 +/- 1.56 0.387% * 1.8262% (0.09 0.02 0.02) = 0.204% QE PHE 34 - HA ASN 119 23.92 +/- 1.54 0.195% * 2.5438% (0.12 0.02 0.02) = 0.144% HZ PHE 34 - HA ASN 119 27.14 +/- 1.72 0.092% * 2.5438% (0.12 0.02 0.02) = 0.068% QE PHE 34 - HA GLU- 107 28.21 +/- 1.38 0.070% * 3.2221% (0.15 0.02 0.02) = 0.065% HZ PHE 34 - HA GLU- 107 31.25 +/- 1.54 0.038% * 3.2221% (0.15 0.02 0.02) = 0.035% Peak unassigned. Peak 1012 (4.80, 4.28, 56.88 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 ASN 15 - HA GLU- 10 9.63 +/- 1.06 55.580% * 0.8104% (0.06 0.02 0.02) = 16.463% HB THR 39 - HA GLU- 64 13.41 +/- 1.47 9.211% * 4.6419% (0.36 0.02 0.02) = 15.629% HB THR 39 - HA GLU- 75 13.64 +/- 1.30 7.489% * 4.1189% (0.32 0.02 0.02) = 11.275% HB THR 39 - HA SER 85 15.06 +/- 1.27 4.339% * 5.6987% (0.45 0.02 0.02) = 9.039% HB THR 39 - HA ARG+ 84 15.26 +/- 1.34 4.134% * 5.4490% (0.43 0.02 0.02) = 8.234% HA LEU 23 - HA GLU- 75 16.01 +/- 1.07 2.942% * 7.4057% (0.58 0.02 0.02) = 7.965% HA LEU 23 - HA SER 85 17.56 +/- 1.90 1.957% * 10.2462% (0.80 0.02 0.02) = 7.330% HA LEU 23 - HA GLU- 64 17.40 +/- 1.35 1.927% * 8.3461% (0.65 0.02 0.02) = 5.880% HA LEU 23 - HA GLU- 56 15.47 +/- 1.13 3.415% * 3.8458% (0.30 0.02 0.02) = 4.800% HA ASN 15 - HA SER 85 17.12 +/- 1.29 1.877% * 5.2723% (0.41 0.02 0.02) = 3.618% HA LEU 23 - HA GLU- 107 19.53 +/- 3.22 1.449% * 5.4906% (0.43 0.02 0.02) = 2.907% HA LEU 23 - HA ARG+ 84 19.79 +/- 1.00 0.811% * 9.7973% (0.77 0.02 0.02) = 2.906% HA LEU 23 - HA LYS+ 108 17.76 +/- 3.08 2.576% * 1.5854% (0.12 0.02 0.02) = 1.493% HA ASN 15 - HA ARG+ 84 20.23 +/- 1.12 0.692% * 5.0413% (0.39 0.02 0.02) = 1.275% HB THR 39 - HA GLU- 56 22.62 +/- 1.80 0.355% * 2.1390% (0.17 0.02 0.02) = 0.277% HA ASN 15 - HA GLU- 75 25.23 +/- 0.75 0.177% * 3.8106% (0.30 0.02 0.02) = 0.247% HA ASN 15 - HA GLU- 64 27.27 +/- 0.78 0.112% * 4.2946% (0.34 0.02 0.02) = 0.177% HA ASN 15 - HA GLU- 56 25.13 +/- 1.97 0.188% * 1.9789% (0.15 0.02 0.02) = 0.136% HB THR 39 - HA GLU- 10 22.58 +/- 1.67 0.422% * 0.8759% (0.07 0.02 0.02) = 0.135% HB THR 39 - HA GLU- 107 29.55 +/- 2.13 0.080% * 3.0538% (0.24 0.02 0.02) = 0.090% HA LEU 23 - HA GLU- 10 27.46 +/- 1.33 0.101% * 1.5748% (0.12 0.02 0.02) = 0.058% HB THR 39 - HA LYS+ 108 27.11 +/- 2.13 0.121% * 0.8818% (0.07 0.02 0.02) = 0.039% HA ASN 15 - HA GLU- 107 37.42 +/- 2.26 0.018% * 2.8253% (0.22 0.02 0.02) = 0.018% HA ASN 15 - HA LYS+ 108 35.00 +/- 2.48 0.026% * 0.8158% (0.06 0.02 0.02) = 0.008% Peak unassigned. Peak 1014 (4.44, 4.25, 56.86 ppm): 96 chemical-shift based assignments, quality = 0.292, support = 0.229, residual support = 0.362: HA LYS+ 66 - HA GLU- 75 2.85 +/- 0.46 79.203% * 12.7266% (0.29 0.23 0.37) = 99.126% kept HA MET 118 - HA ASN 119 4.47 +/- 0.14 6.199% * 0.3182% (0.09 0.02 0.77) = 0.194% O HA PRO 86 - HA SER 85 4.36 +/- 0.02 7.490% * 0.2326% (0.06 0.02 0.02) = 0.171% HA HIS+ 14 - HA GLU- 12 5.23 +/- 0.67 2.683% * 0.4427% (0.12 0.02 0.63) = 0.117% HA LYS+ 111 - HA LYS+ 108 7.88 +/- 1.07 0.311% * 3.3385% (0.89 0.02 0.02) = 0.102% HA LYS+ 66 - HA GLU- 64 6.43 +/- 0.10 0.744% * 1.1576% (0.31 0.02 0.02) = 0.085% HA GLU- 50 - HA GLU- 56 7.00 +/- 1.82 0.791% * 0.7732% (0.21 0.02 0.02) = 0.060% HA LYS+ 111 - HA GLU- 75 8.01 +/- 0.87 0.250% * 2.0217% (0.54 0.02 0.02) = 0.050% HA MET 118 - HA GLU- 64 13.93 +/- 3.75 0.143% * 1.3345% (0.36 0.02 0.02) = 0.019% HA PRO 86 - HA ARG+ 84 6.81 +/- 0.23 0.568% * 0.2419% (0.06 0.02 0.02) = 0.014% HA LYS+ 111 - HA GLU- 107 11.60 +/- 1.29 0.025% * 3.1165% (0.83 0.02 0.02) = 0.008% HA MET 118 - HA GLU- 75 12.08 +/- 2.42 0.057% * 1.2706% (0.34 0.02 0.02) = 0.007% HA HIS+ 14 - HA GLU- 10 10.09 +/- 0.78 0.055% * 1.0626% (0.28 0.02 0.02) = 0.006% HA LYS+ 111 - HA ASN 119 11.94 +/- 1.95 0.104% * 0.5063% (0.14 0.02 0.02) = 0.005% HA PRO 116 - HA ASN 119 7.36 +/- 1.11 0.612% * 0.0809% (0.02 0.02 0.02) = 0.005% HA HIS+ 14 - HA GLU- 18 7.41 +/- 0.48 0.324% * 0.1379% (0.04 0.02 0.02) = 0.004% HA PRO 116 - HA GLU- 64 11.36 +/- 3.75 0.126% * 0.3395% (0.09 0.02 0.02) = 0.004% HB THR 24 - HA LYS+ 108 17.08 +/- 3.74 0.012% * 3.3909% (0.91 0.02 0.02) = 0.004% HA LYS+ 111 - HA GLU- 64 12.08 +/- 0.94 0.019% * 2.1233% (0.57 0.02 0.02) = 0.004% HB THR 24 - HA GLU- 107 18.60 +/- 4.24 0.010% * 3.1654% (0.85 0.02 0.02) = 0.003% HA PRO 116 - HA GLU- 75 11.65 +/- 2.94 0.100% * 0.3232% (0.09 0.02 0.02) = 0.003% HA MET 118 - HA LYS+ 108 18.90 +/- 3.20 0.006% * 2.0982% (0.56 0.02 0.02) = 0.001% HA LYS+ 66 - HA LYS+ 108 14.77 +/- 1.82 0.007% * 1.8200% (0.49 0.02 0.02) = 0.001% HA LYS+ 66 - HA ASN 119 11.99 +/- 1.82 0.032% * 0.2760% (0.07 0.02 0.02) = 0.001% HA PRO 116 - HA LYS+ 108 16.01 +/- 3.67 0.013% * 0.5338% (0.14 0.02 0.02) = 0.001% HA LYS+ 66 - HA SER 85 13.63 +/- 1.31 0.009% * 0.6183% (0.17 0.02 0.02) = 0.001% HA LYS+ 66 - HA ARG+ 84 13.38 +/- 1.00 0.008% * 0.6431% (0.17 0.02 0.02) = 0.001% HA PRO 116 - HA GLU- 107 17.96 +/- 4.53 0.010% * 0.4983% (0.13 0.02 0.02) = 0.000% HA MET 118 - HA GLU- 107 21.38 +/- 4.14 0.002% * 1.9587% (0.52 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 107 17.62 +/- 1.71 0.002% * 1.6990% (0.45 0.02 0.02) = 0.000% HA LYS+ 111 - HA ARG+ 84 17.09 +/- 1.47 0.002% * 1.1796% (0.32 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 75 18.56 +/- 1.58 0.001% * 2.0534% (0.55 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 56 18.56 +/- 1.16 0.001% * 1.8436% (0.49 0.02 0.02) = 0.000% HA LYS+ 111 - HA SER 85 17.81 +/- 1.42 0.002% * 1.1342% (0.30 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 64 16.50 +/- 0.64 0.003% * 0.9045% (0.24 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 64 20.54 +/- 1.88 0.001% * 2.1566% (0.58 0.02 0.02) = 0.000% HA MET 118 - HA ARG+ 84 18.94 +/- 3.88 0.002% * 0.7414% (0.20 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 75 15.81 +/- 1.38 0.004% * 0.4146% (0.11 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 10 18.44 +/- 2.55 0.002% * 0.6813% (0.18 0.02 0.02) = 0.000% HA MET 118 - HA ASP- 82 15.97 +/- 4.52 0.011% * 0.1124% (0.03 0.02 0.02) = 0.000% HB THR 24 - HA SER 85 20.05 +/- 2.34 0.001% * 1.1520% (0.31 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 18 13.76 +/- 1.91 0.009% * 0.0884% (0.02 0.02 0.02) = 0.000% HA LYS+ 66 - HA ASP- 82 13.40 +/- 0.78 0.008% * 0.0975% (0.03 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 56 20.06 +/- 1.01 0.001% * 0.9896% (0.26 0.02 0.02) = 0.000% HA MET 118 - HA SER 85 21.29 +/- 3.54 0.001% * 0.7129% (0.19 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 75 20.34 +/- 0.80 0.001% * 0.8612% (0.23 0.02 0.02) = 0.000% HA PRO 86 - HA ASP- 82 12.45 +/- 0.91 0.015% * 0.0367% (0.01 0.02 0.02) = 0.000% HB THR 24 - HA ARG+ 84 22.11 +/- 1.66 0.000% * 1.1981% (0.32 0.02 0.02) = 0.000% HA LYS+ 111 - HA GLU- 56 24.35 +/- 1.30 0.000% * 1.8152% (0.49 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 18 17.02 +/- 0.50 0.002% * 0.1836% (0.05 0.02 0.02) = 0.000% HA HIS+ 14 - HA SER 85 19.67 +/- 0.95 0.001% * 0.3628% (0.10 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 12 19.70 +/- 2.53 0.001% * 0.2839% (0.08 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 18 18.54 +/- 0.63 0.001% * 0.2350% (0.06 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 18 20.66 +/- 0.92 0.001% * 0.4378% (0.12 0.02 0.02) = 0.000% HA GLU- 50 - HA LYS+ 108 26.17 +/- 1.63 0.000% * 1.4222% (0.38 0.02 0.02) = 0.000% HA LYS+ 111 - HA ASP- 82 18.57 +/- 0.93 0.001% * 0.1789% (0.05 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 10 30.44 +/- 1.66 0.000% * 3.3746% (0.90 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 12 23.74 +/- 1.36 0.000% * 0.5897% (0.16 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 64 22.04 +/- 1.68 0.000% * 0.4354% (0.12 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 107 26.98 +/- 1.23 0.000% * 1.3276% (0.36 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 10 28.84 +/- 1.22 0.000% * 1.8113% (0.48 0.02 0.02) = 0.000% HA PRO 86 - HA LYS+ 108 25.42 +/- 2.72 0.000% * 0.6846% (0.18 0.02 0.02) = 0.000% HA HIS+ 14 - HA ARG+ 84 22.49 +/- 0.91 0.000% * 0.3773% (0.10 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 10 28.24 +/- 1.05 0.000% * 1.4154% (0.38 0.02 0.02) = 0.000% HA GLU- 50 - HA SER 85 23.95 +/- 1.18 0.000% * 0.4832% (0.13 0.02 0.02) = 0.000% HA PRO 116 - HA ARG+ 84 21.33 +/- 3.61 0.001% * 0.1886% (0.05 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 12 29.08 +/- 1.27 0.000% * 1.4060% (0.38 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 12 26.99 +/- 2.00 0.000% * 0.7547% (0.20 0.02 0.02) = 0.000% HA LYS+ 111 - HA GLU- 10 34.95 +/- 1.90 0.000% * 3.3225% (0.89 0.02 0.02) = 0.000% HA HIS+ 14 - HA GLU- 56 25.62 +/- 1.92 0.000% * 0.5805% (0.16 0.02 0.02) = 0.000% HA LYS+ 111 - HA GLU- 18 25.23 +/- 1.33 0.000% * 0.4311% (0.12 0.02 0.02) = 0.000% HB THR 24 - HA ASN 119 26.21 +/- 1.65 0.000% * 0.5142% (0.14 0.02 0.02) = 0.000% HA GLU- 50 - HA ARG+ 84 25.91 +/- 0.94 0.000% * 0.5025% (0.13 0.02 0.02) = 0.000% HA HIS+ 14 - HA GLU- 75 26.94 +/- 0.68 0.000% * 0.6466% (0.17 0.02 0.02) = 0.000% HA MET 118 - HA GLU- 56 31.24 +/- 3.41 0.000% * 1.1408% (0.31 0.02 0.02) = 0.000% HA PRO 116 - HA SER 85 23.12 +/- 3.37 0.000% * 0.1813% (0.05 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 107 28.92 +/- 2.85 0.000% * 0.6391% (0.17 0.02 0.02) = 0.000% HA HIS+ 14 - HA GLU- 64 28.12 +/- 0.86 0.000% * 0.6791% (0.18 0.02 0.02) = 0.000% HA PRO 86 - HA ASN 119 21.46 +/- 2.41 0.001% * 0.1038% (0.03 0.02 0.02) = 0.000% HA LYS+ 111 - HA GLU- 12 33.90 +/- 1.94 0.000% * 1.3843% (0.37 0.02 0.02) = 0.000% HA PRO 116 - HA ASP- 82 18.97 +/- 3.93 0.002% * 0.0286% (0.01 0.02 0.02) = 0.000% HA MET 118 - HA GLU- 10 37.45 +/- 3.61 0.000% * 2.0881% (0.56 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 56 28.27 +/- 3.86 0.000% * 0.2902% (0.08 0.02 0.02) = 0.000% HB THR 24 - HA ASP- 82 26.23 +/- 1.26 0.000% * 0.1817% (0.05 0.02 0.02) = 0.000% HA MET 118 - HA GLU- 18 29.37 +/- 3.45 0.000% * 0.2709% (0.07 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 56 29.52 +/- 2.16 0.000% * 0.3722% (0.10 0.02 0.02) = 0.000% HA GLU- 50 - HA ASN 119 28.31 +/- 2.62 0.000% * 0.2157% (0.06 0.02 0.02) = 0.000% HA HIS+ 14 - HA LYS+ 108 37.46 +/- 2.06 0.000% * 1.0677% (0.29 0.02 0.02) = 0.000% HA MET 118 - HA GLU- 12 36.41 +/- 3.54 0.000% * 0.8700% (0.23 0.02 0.02) = 0.000% HA HIS+ 14 - HA ASP- 82 23.84 +/- 0.99 0.000% * 0.0572% (0.02 0.02 0.02) = 0.000% HA HIS+ 14 - HA GLU- 107 39.76 +/- 1.82 0.000% * 0.9967% (0.27 0.02 0.02) = 0.000% HA GLU- 50 - HA ASP- 82 26.07 +/- 0.55 0.000% * 0.0762% (0.02 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 10 39.16 +/- 3.39 0.000% * 0.5312% (0.14 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 18 29.96 +/- 3.37 0.000% * 0.0689% (0.02 0.02 0.02) = 0.000% HA HIS+ 14 - HA ASN 119 34.43 +/- 1.90 0.000% * 0.1619% (0.04 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 12 37.58 +/- 3.77 0.000% * 0.2213% (0.06 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 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): 5 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) HA GLU- 18 - HA GLU- 18 (0.12) Peak 1051 (1.99, 4.25, 56.88 ppm): 117 chemical-shift based assignments, quality = 0.648, support = 2.2, residual support = 10.2: O HB2 LYS+ 108 - HA LYS+ 108 2.79 +/- 0.20 27.932% * 67.0025% (0.65 2.22 10.29) = 99.205% kept O T HB3 GLU- 107 - HA GLU- 107 2.81 +/- 0.21 26.982% * 0.2384% (0.26 0.02 1.24) = 0.341% O T HB3 GLU- 75 - HA GLU- 75 2.63 +/- 0.14 38.301% * 0.1475% (0.16 0.02 10.64) = 0.300% HB2 LYS+ 108 - HA GLU- 107 4.70 +/- 0.52 1.479% * 0.7689% (0.83 0.02 4.30) = 0.060% HG2 PRO 86 - HA SER 85 4.35 +/- 0.14 1.892% * 0.3591% (0.39 0.02 0.02) = 0.036% HG3 PRO 112 - HA GLU- 75 4.77 +/- 0.46 1.289% * 0.4028% (0.43 0.02 5.24) = 0.028% HG2 PRO 112 - HA GLU- 75 5.09 +/- 0.37 0.787% * 0.3691% (0.40 0.02 5.24) = 0.015% T HB3 GLU- 107 - HA LYS+ 108 5.35 +/- 0.42 0.659% * 0.1874% (0.20 0.02 4.30) = 0.007% T HB VAL 73 - HA GLU- 75 6.63 +/- 0.85 0.192% * 0.2427% (0.26 0.02 0.02) = 0.002% T HB2 HIS+ 14 - HA GLU- 12 6.62 +/- 0.65 0.178% * 0.1266% (0.14 0.02 0.63) = 0.001% HG2 PRO 86 - HA ARG+ 84 8.24 +/- 0.47 0.046% * 0.3377% (0.36 0.02 0.02) = 0.001% HB3 MET 118 - HA GLU- 64 14.96 +/- 3.47 0.026% * 0.4862% (0.52 0.02 0.02) = 0.001% HG2 PRO 116 - HA GLU- 64 12.45 +/- 4.40 0.031% * 0.2320% (0.25 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 64 9.85 +/- 0.95 0.016% * 0.4255% (0.46 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 64 8.57 +/- 0.49 0.033% * 0.1558% (0.17 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 75 13.90 +/- 3.32 0.021% * 0.2196% (0.24 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 10 11.12 +/- 1.25 0.009% * 0.4330% (0.47 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 11.03 +/- 0.69 0.007% * 0.3898% (0.42 0.02 0.02) = 0.000% HG3 PRO 112 - HA LYS+ 108 11.62 +/- 1.56 0.007% * 0.3817% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 108 11.73 +/- 1.44 0.006% * 0.3497% (0.38 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 13.95 +/- 2.13 0.007% * 0.2771% (0.30 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 108 11.32 +/- 1.39 0.007% * 0.2300% (0.25 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 107 17.93 +/- 4.93 0.006% * 0.2646% (0.29 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 75 13.35 +/- 1.85 0.004% * 0.4603% (0.50 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 10 12.47 +/- 1.11 0.004% * 0.3522% (0.38 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 12 10.27 +/- 1.06 0.015% * 0.1030% (0.11 0.02 0.02) = 0.000% HG2 PRO 116 - HA LYS+ 108 16.40 +/- 4.09 0.007% * 0.2081% (0.22 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 107 12.70 +/- 0.99 0.003% * 0.3525% (0.38 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 107 14.96 +/- 1.89 0.002% * 0.4854% (0.52 0.02 0.02) = 0.000% HB3 MET 118 - HA LYS+ 108 19.10 +/- 3.94 0.003% * 0.4361% (0.47 0.02 0.02) = 0.000% T HB VAL 73 - HA GLU- 64 12.83 +/- 0.91 0.003% * 0.2563% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 64 16.44 +/- 3.07 0.001% * 0.6740% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 75 15.80 +/- 2.38 0.001% * 0.6381% (0.69 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 15.30 +/- 1.67 0.002% * 0.4447% (0.48 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 75 15.08 +/- 1.75 0.001% * 0.5167% (0.56 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA SER 85 13.65 +/- 1.36 0.003% * 0.2602% (0.28 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 12.49 +/- 1.75 0.004% * 0.1398% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 15.03 +/- 2.41 0.002% * 0.2367% (0.26 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 84 14.03 +/- 1.18 0.002% * 0.2412% (0.26 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 107 21.47 +/- 4.83 0.001% * 0.5546% (0.60 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 64 15.86 +/- 2.32 0.001% * 0.3090% (0.33 0.02 0.02) = 0.000% T HB VAL 73 - HA GLU- 107 15.10 +/- 1.52 0.001% * 0.2924% (0.32 0.02 0.02) = 0.000% HG3 PRO 112 - HA ARG+ 84 14.91 +/- 1.21 0.001% * 0.2633% (0.28 0.02 0.02) = 0.000% T HB VAL 73 - HA ARG+ 84 13.75 +/- 0.95 0.002% * 0.1586% (0.17 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 10 18.19 +/- 2.92 0.001% * 0.4861% (0.52 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 15.31 +/- 1.00 0.001% * 0.2565% (0.28 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 107 15.77 +/- 1.98 0.001% * 0.1778% (0.19 0.02 0.02) = 0.000% T HB VAL 73 - HA SER 85 14.74 +/- 1.30 0.001% * 0.1687% (0.18 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 75 19.68 +/- 3.04 0.001% * 0.2925% (0.32 0.02 0.02) = 0.000% HG3 PRO 112 - HA SER 85 16.14 +/- 1.15 0.001% * 0.2800% (0.30 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA ARG+ 84 13.73 +/- 0.91 0.002% * 0.0964% (0.10 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 64 17.33 +/- 2.63 0.001% * 0.2090% (0.23 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA ARG+ 84 16.86 +/- 1.04 0.001% * 0.2446% (0.26 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA SER 85 14.69 +/- 1.21 0.001% * 0.1025% (0.11 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 85 14.62 +/- 1.43 0.002% * 0.0763% (0.08 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 64 20.70 +/- 1.91 0.000% * 0.5457% (0.59 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 75 18.01 +/- 1.86 0.000% * 0.1978% (0.21 0.02 0.02) = 0.000% HB3 MET 118 - HA ARG+ 84 20.18 +/- 3.30 0.000% * 0.3008% (0.32 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 10 16.12 +/- 1.17 0.001% * 0.1033% (0.11 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 12 13.48 +/- 0.80 0.002% * 0.0302% (0.03 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 12 18.82 +/- 2.83 0.000% * 0.1421% (0.15 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 75 20.98 +/- 0.80 0.000% * 0.3744% (0.40 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA SER 85 21.56 +/- 1.12 0.000% * 0.3199% (0.35 0.02 0.02) = 0.000% HG2 PRO 86 - HA LYS+ 108 24.63 +/- 3.71 0.000% * 0.4895% (0.53 0.02 0.02) = 0.000% HB3 MET 118 - HA SER 85 22.57 +/- 2.98 0.000% * 0.3199% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 24.82 +/- 2.77 0.000% * 0.5164% (0.56 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 56 22.43 +/- 1.80 0.000% * 0.3029% (0.33 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 64 23.34 +/- 0.81 0.000% * 0.3954% (0.43 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 56 18.99 +/- 2.05 0.000% * 0.0888% (0.10 0.02 0.02) = 0.000% HB3 PRO 31 - HA ARG+ 84 17.79 +/- 0.90 0.000% * 0.0717% (0.08 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 75 19.70 +/- 0.76 0.000% * 0.1098% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA SER 85 25.69 +/- 2.52 0.000% * 0.4435% (0.48 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 107 28.00 +/- 3.92 0.000% * 0.6226% (0.67 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ARG+ 84 25.39 +/- 2.24 0.000% * 0.4170% (0.45 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 56 25.76 +/- 2.28 0.000% * 0.3725% (0.40 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 56 24.88 +/- 1.52 0.000% * 0.3260% (0.35 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA ARG+ 84 24.49 +/- 0.96 0.000% * 0.3008% (0.32 0.02 0.02) = 0.000% HG2 PRO 116 - HA ARG+ 84 23.81 +/- 3.81 0.000% * 0.1435% (0.15 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 56 22.90 +/- 2.01 0.000% * 0.1601% (0.17 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 64 21.39 +/- 0.78 0.000% * 0.1160% (0.13 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 56 27.39 +/- 2.94 0.000% * 0.4181% (0.45 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 25.54 +/- 1.40 0.000% * 0.2987% (0.32 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 85 25.43 +/- 3.79 0.000% * 0.1526% (0.16 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 75 28.68 +/- 1.00 0.000% * 0.4603% (0.50 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 56 23.24 +/- 1.28 0.000% * 0.1194% (0.13 0.02 0.02) = 0.000% T HB VAL 73 - HA GLU- 56 25.63 +/- 1.60 0.000% * 0.1964% (0.21 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 64 29.66 +/- 0.95 0.000% * 0.4862% (0.52 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 56 28.38 +/- 4.71 0.000% * 0.1777% (0.19 0.02 0.02) = 0.000% HB2 GLU- 18 - HA LYS+ 108 30.42 +/- 2.57 0.000% * 0.3547% (0.38 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 56 32.15 +/- 3.06 0.000% * 0.3725% (0.40 0.02 0.02) = 0.000% HG3 PRO 104 - HA SER 85 29.54 +/- 2.89 0.000% * 0.2033% (0.22 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 107 32.93 +/- 2.35 0.000% * 0.4511% (0.49 0.02 0.02) = 0.000% HB3 GLU- 107 - HA SER 85 27.86 +/- 2.52 0.000% * 0.1375% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - HA ARG+ 84 30.26 +/- 2.79 0.000% * 0.1912% (0.21 0.02 0.02) = 0.000% HB3 GLU- 107 - HA ARG+ 84 27.89 +/- 1.89 0.000% * 0.1293% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 32.89 +/- 1.38 0.000% * 0.3472% (0.37 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 10 33.43 +/- 1.39 0.000% * 0.3790% (0.41 0.02 0.02) = 0.000% HB3 PRO 31 - HA LYS+ 108 27.97 +/- 2.40 0.000% * 0.1040% (0.11 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 10 32.40 +/- 1.70 0.000% * 0.2283% (0.25 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 107 30.21 +/- 2.27 0.000% * 0.1323% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 10 31.51 +/- 1.31 0.000% * 0.1388% (0.15 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 10 38.77 +/- 3.47 0.000% * 0.4330% (0.47 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA LYS+ 108 38.65 +/- 2.42 0.000% * 0.4361% (0.47 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 107 40.81 +/- 2.04 0.000% * 0.5546% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 10 41.77 +/- 2.66 0.000% * 0.6003% (0.65 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 12 32.29 +/- 2.34 0.000% * 0.1108% (0.12 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 12 31.98 +/- 2.02 0.000% * 0.1015% (0.11 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 12 31.72 +/- 1.64 0.000% * 0.0668% (0.07 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 12 30.20 +/- 2.12 0.000% * 0.0406% (0.04 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 10 41.88 +/- 1.70 0.000% * 0.2752% (0.30 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 12 37.77 +/- 3.29 0.000% * 0.1266% (0.14 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 10 41.13 +/- 3.63 0.000% * 0.2066% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 12 40.33 +/- 2.35 0.000% * 0.1755% (0.19 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 10 42.93 +/- 2.72 0.000% * 0.1861% (0.20 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 12 38.93 +/- 1.73 0.000% * 0.0805% (0.09 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 12 39.34 +/- 4.33 0.000% * 0.0604% (0.07 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 12 41.15 +/- 2.78 0.000% * 0.0544% (0.06 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1052 (1.96, 4.22, 56.81 ppm): 108 chemical-shift based assignments, quality = 0.105, support = 2.34, residual support = 9.37: O T HB2 GLU- 10 - HA GLU- 10 2.72 +/- 0.26 48.219% * 42.7773% (0.15 3.36 13.49) = 69.475% kept O HB2 LYS+ 108 - HA LYS+ 108 2.79 +/- 0.20 40.361% * 22.3246% (0.12 2.22 10.29) = 30.349% HB VAL 13 - HA GLU- 12 5.15 +/- 0.61 1.395% * 1.4123% (0.84 0.02 0.75) = 0.066% HB VAL 13 - HA GLU- 10 6.48 +/- 1.92 1.379% * 1.0110% (0.60 0.02 0.02) = 0.047% HB3 GLU- 109 - HA LYS+ 108 4.99 +/- 0.29 1.250% * 1.0157% (0.60 0.02 4.28) = 0.043% HB2 LYS+ 108 - HA GLU- 107 4.70 +/- 0.52 2.179% * 0.0660% (0.04 0.02 4.30) = 0.005% HB3 LYS+ 55 - HA GLU- 56 4.88 +/- 0.47 1.545% * 0.0907% (0.05 0.02 9.76) = 0.005% HB3 GLU- 109 - HA GLU- 107 6.70 +/- 0.90 0.300% * 0.3328% (0.20 0.02 0.02) = 0.003% T HB2 GLU- 75 - HA ASN 76 4.64 +/- 0.27 2.005% * 0.0315% (0.02 0.02 0.02) = 0.002% HG3 PRO 31 - HA GLU- 18 7.12 +/- 0.33 0.150% * 0.2781% (0.16 0.02 0.02) = 0.001% T HB2 GLU- 10 - HA GLU- 12 7.98 +/- 0.77 0.086% * 0.3553% (0.21 0.02 0.02) = 0.001% HG2 PRO 112 - HA ASN 76 6.55 +/- 0.81 0.371% * 0.0252% (0.01 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 13.95 +/- 2.13 0.013% * 0.6585% (0.39 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 108 11.32 +/- 1.39 0.011% * 0.7392% (0.44 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 108 16.11 +/- 3.81 0.006% * 0.9978% (0.59 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA ASN 119 8.44 +/- 1.66 0.122% * 0.0446% (0.03 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 108 11.73 +/- 1.44 0.010% * 0.4279% (0.25 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 18 11.12 +/- 0.87 0.012% * 0.3607% (0.21 0.02 0.02) = 0.000% HB2 PRO 116 - HA ASN 76 12.01 +/- 3.86 0.213% * 0.0150% (0.01 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA LYS+ 108 12.98 +/- 1.88 0.006% * 0.5356% (0.32 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 12 13.88 +/- 0.79 0.003% * 1.0889% (0.65 0.02 0.02) = 0.000% HB2 PRO 116 - HA ASN 119 9.11 +/- 1.59 0.129% * 0.0211% (0.01 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASN 119 10.06 +/- 1.31 0.026% * 0.0831% (0.05 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASN 76 12.84 +/- 3.29 0.035% * 0.0588% (0.03 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 119 9.04 +/- 1.22 0.055% * 0.0357% (0.02 0.02 0.02) = 0.000% T HB VAL 73 - HA ASN 76 8.74 +/- 0.59 0.044% * 0.0435% (0.03 0.02 0.02) = 0.000% T HB VAL 73 - HA ASN 119 11.00 +/- 1.55 0.022% * 0.0616% (0.04 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 107 17.65 +/- 4.37 0.004% * 0.3269% (0.19 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 107 12.70 +/- 0.99 0.005% * 0.2158% (0.13 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 10 16.30 +/- 1.40 0.001% * 0.7795% (0.46 0.02 0.02) = 0.000% HB2 PRO 116 - HA LYS+ 108 17.27 +/- 3.88 0.003% * 0.2538% (0.15 0.02 0.02) = 0.000% HB3 GLU- 109 - HA ASN 119 16.86 +/- 3.53 0.008% * 0.0846% (0.05 0.02 0.02) = 0.000% T HB VAL 73 - HA GLU- 107 15.10 +/- 1.52 0.002% * 0.2422% (0.14 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA ASP- 82 13.79 +/- 0.65 0.003% * 0.1574% (0.09 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 107 16.21 +/- 2.17 0.002% * 0.1755% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 15.30 +/- 1.67 0.002% * 0.1402% (0.08 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA GLU- 18 13.64 +/- 1.39 0.003% * 0.0908% (0.05 0.02 0.02) = 0.000% HB VAL 73 - HA ASP- 82 15.60 +/- 0.76 0.001% * 0.2173% (0.13 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 15.03 +/- 2.41 0.003% * 0.0808% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 82 14.74 +/- 0.77 0.002% * 0.1258% (0.07 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 107 18.96 +/- 4.64 0.003% * 0.0832% (0.05 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASP- 82 21.65 +/- 3.83 0.000% * 0.2933% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LYS+ 108 24.07 +/- 2.06 0.000% * 0.7392% (0.44 0.02 0.02) = 0.000% HB3 GLU- 109 - HA ASN 76 16.93 +/- 1.51 0.001% * 0.0598% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ASN 119 17.94 +/- 3.88 0.003% * 0.0168% (0.01 0.02 0.02) = 0.000% HB2 PRO 116 - HA ASP- 82 20.40 +/- 4.57 0.001% * 0.0746% (0.04 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 56 19.66 +/- 2.17 0.000% * 0.0955% (0.06 0.02 0.02) = 0.000% HG3 PRO 31 - HA ASP- 82 22.75 +/- 1.11 0.000% * 0.2287% (0.14 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 18 23.32 +/- 0.73 0.000% * 0.2643% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 107 23.62 +/- 2.09 0.000% * 0.2422% (0.14 0.02 0.02) = 0.000% HG3 PRO 31 - HA LYS+ 108 29.09 +/- 2.49 0.000% * 0.7779% (0.46 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 18 22.69 +/- 1.01 0.000% * 0.1915% (0.11 0.02 0.02) = 0.000% HB3 GLU- 109 - HA ASP- 82 25.24 +/- 1.48 0.000% * 0.2986% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 18 24.70 +/- 0.81 0.000% * 0.2643% (0.16 0.02 0.02) = 0.000% HB VAL 13 - HA ASP- 82 26.06 +/- 1.83 0.000% * 0.2966% (0.18 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 12 31.72 +/- 1.64 0.000% * 1.0347% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 12 32.05 +/- 1.29 0.000% * 1.0347% (0.61 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 12 30.89 +/- 2.26 0.000% * 0.7497% (0.44 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASN 76 23.05 +/- 3.39 0.000% * 0.0388% (0.02 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 18 23.69 +/- 0.78 0.000% * 0.1530% (0.09 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASN 119 24.81 +/- 4.62 0.000% * 0.0549% (0.03 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 10 32.40 +/- 1.70 0.000% * 0.7407% (0.44 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 12 31.98 +/- 2.02 0.000% * 0.5989% (0.36 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 56 24.90 +/- 2.22 0.000% * 0.1246% (0.07 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA ASP- 82 23.40 +/- 2.67 0.000% * 0.0746% (0.04 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 18 30.09 +/- 2.40 0.000% * 0.3631% (0.22 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 18 31.87 +/- 4.00 0.000% * 0.3567% (0.21 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 12 39.59 +/- 4.26 0.000% * 1.3966% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ASN 76 18.18 +/- 2.72 0.001% * 0.0119% (0.01 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 10 32.18 +/- 1.42 0.000% * 0.5367% (0.32 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 12 38.95 +/- 2.85 0.000% * 1.4217% (0.84 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 56 28.50 +/- 4.72 0.000% * 0.1224% (0.07 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 56 24.11 +/- 1.37 0.000% * 0.0657% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 10 35.95 +/- 1.47 0.000% * 0.7407% (0.44 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 32.89 +/- 1.38 0.000% * 0.4288% (0.25 0.02 0.02) = 0.000% T HB VAL 73 - HA GLU- 56 25.63 +/- 1.60 0.000% * 0.0907% (0.05 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASP- 82 31.08 +/- 3.14 0.000% * 0.1936% (0.11 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 18 30.34 +/- 1.26 0.000% * 0.2354% (0.14 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 107 31.24 +/- 2.53 0.000% * 0.2549% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 12 38.93 +/- 1.73 0.000% * 0.9218% (0.55 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 10 40.20 +/- 2.65 0.000% * 1.0178% (0.60 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 10 41.34 +/- 3.62 0.000% * 0.9998% (0.59 0.02 0.02) = 0.000% HB VAL 13 - HA LYS+ 108 41.31 +/- 2.45 0.000% * 1.0089% (0.60 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 25.54 +/- 1.40 0.000% * 0.0525% (0.03 0.02 0.02) = 0.000% HG3 PRO 31 - HA ASN 76 24.97 +/- 1.09 0.000% * 0.0458% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ASP- 82 26.80 +/- 2.52 0.000% * 0.0592% (0.04 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 18 31.13 +/- 4.31 0.000% * 0.0908% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA ASP- 82 33.11 +/- 0.48 0.000% * 0.2173% (0.13 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 12 38.64 +/- 4.60 0.000% * 0.3553% (0.21 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 56 31.01 +/- 1.95 0.000% * 0.1238% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 24.82 +/- 2.77 0.000% * 0.0247% (0.01 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 10 41.88 +/- 1.70 0.000% * 0.6599% (0.39 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 56 28.78 +/- 4.62 0.000% * 0.0311% (0.02 0.02 0.02) = 0.000% HG3 PRO 31 - HA ASN 119 30.16 +/- 1.64 0.000% * 0.0648% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 31.49 +/- 2.53 0.000% * 0.0720% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA ASN 76 28.48 +/- 1.13 0.000% * 0.0435% (0.03 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 10 40.36 +/- 4.11 0.000% * 0.2543% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA ASN 119 32.11 +/- 2.91 0.000% * 0.0616% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 12 40.33 +/- 2.35 0.000% * 0.2820% (0.17 0.02 0.02) = 0.000% HB VAL 13 - HA ASN 76 32.56 +/- 1.46 0.000% * 0.0594% (0.04 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA LYS+ 108 41.89 +/- 2.93 0.000% * 0.2538% (0.15 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 107 43.82 +/- 2.42 0.000% * 0.3306% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 10 41.77 +/- 2.66 0.000% * 0.2019% (0.12 0.02 0.02) = 0.000% HB VAL 13 - HA ASN 119 37.76 +/- 2.09 0.000% * 0.0841% (0.05 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA ASN 76 31.47 +/- 2.30 0.000% * 0.0150% (0.01 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA GLU- 56 35.52 +/- 2.23 0.000% * 0.0311% (0.02 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA GLU- 107 44.82 +/- 2.95 0.000% * 0.0832% (0.05 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA ASN 119 36.23 +/- 3.03 0.000% * 0.0211% (0.01 0.02 0.02) = 0.000% Distance limit 3.95 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. 96 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 LYS+ 78 - HA ASP- 82 5.39 +/- 0.44 39.622% * 0.2414% (0.04 0.02 6.46) = 17.314% QB ALA 91 - HA GLU- 10 7.72 +/- 1.41 8.765% * 0.8399% (0.13 0.02 0.02) = 13.327% HG13 ILE 100 - HA LYS+ 108 11.03 +/- 3.16 2.455% * 2.9043% (0.46 0.02 0.02) = 12.908% QB ALA 93 - HA GLU- 18 7.51 +/- 0.08 4.995% * 1.2706% (0.20 0.02 0.02) = 11.489% QB ALA 93 - HA GLU- 10 9.74 +/- 1.45 1.598% * 2.9154% (0.47 0.02 0.02) = 8.435% QB ALA 93 - HA GLU- 12 10.54 +/- 0.71 0.708% * 4.7997% (0.77 0.02 0.02) = 6.152% QG2 THR 38 - HA GLU- 18 7.10 +/- 0.79 8.400% * 0.2931% (0.05 0.02 0.02) = 4.457% QB ALA 37 - HA GLU- 12 12.04 +/- 1.96 0.442% * 3.9824% (0.64 0.02 0.02) = 3.187% HD3 LYS+ 20 - HA GLU- 18 9.52 +/- 0.48 1.276% * 1.2454% (0.20 0.02 0.02) = 2.877% QB ALA 91 - HA GLU- 12 9.88 +/- 0.78 1.061% * 1.3828% (0.22 0.02 0.02) = 2.657% QB ALA 37 - HA ASP- 82 10.05 +/- 1.47 1.408% * 0.8682% (0.14 0.02 0.02) = 2.213% QB ALA 91 - HA GLU- 18 8.31 +/- 0.48 2.884% * 0.3661% (0.06 0.02 0.02) = 1.911% HG LEU 67 - HA ASP- 82 10.24 +/- 0.80 0.857% * 1.0257% (0.16 0.02 0.02) = 1.592% QB ALA 37 - HA GLU- 18 10.50 +/- 0.72 0.787% * 1.0542% (0.17 0.02 0.02) = 1.501% HG13 ILE 68 - HA LYS+ 108 12.82 +/- 2.32 0.337% * 1.7038% (0.27 0.02 0.02) = 1.040% QG2 THR 38 - HA GLU- 12 11.77 +/- 1.66 0.495% * 1.1072% (0.18 0.02 0.02) = 0.992% QB ALA 37 - HA GLU- 10 13.65 +/- 1.51 0.209% * 2.4189% (0.39 0.02 0.02) = 0.913% HD3 LYS+ 113 - HA LYS+ 108 11.06 +/- 2.28 1.070% * 0.4643% (0.07 0.02 0.02) = 0.900% HG LEU 67 - HA ASN 76 8.60 +/- 0.93 2.936% * 0.1660% (0.03 0.02 0.02) = 0.882% QG2 THR 39 - HA ASP- 82 10.48 +/- 1.09 0.831% * 0.4069% (0.06 0.02 0.02) = 0.612% HG13 ILE 100 - HA GLU- 107 13.90 +/- 3.08 0.303% * 0.8177% (0.13 0.02 0.02) = 0.449% HD3 LYS+ 113 - HA ASN 119 10.41 +/- 3.27 5.162% * 0.0373% (0.01 0.02 0.02) = 0.348% HD3 LYS+ 44 - HA ASN 76 12.27 +/- 2.05 2.717% * 0.0659% (0.01 0.02 0.02) = 0.324% QG2 THR 39 - HA GLU- 18 11.84 +/- 0.59 0.346% * 0.4941% (0.08 0.02 0.02) = 0.309% HD3 LYS+ 20 - HA GLU- 12 17.29 +/- 0.79 0.036% * 4.7046% (0.75 0.02 0.02) = 0.308% QG2 THR 39 - HA GLU- 12 15.89 +/- 1.90 0.073% * 1.8666% (0.30 0.02 0.02) = 0.247% HG2 LYS+ 78 - HA ASN 76 8.13 +/- 0.37 3.364% * 0.0391% (0.01 0.02 0.02) = 0.238% HD3 LYS+ 44 - HA GLU- 18 13.10 +/- 1.46 0.235% * 0.4941% (0.08 0.02 0.02) = 0.210% HG LEU 67 - HA GLU- 18 14.78 +/- 0.98 0.089% * 1.2454% (0.20 0.02 0.02) = 0.200% HD3 LYS+ 113 - HA GLU- 107 12.90 +/- 2.99 0.746% * 0.1307% (0.02 0.02 0.02) = 0.176% HG LEU 67 - HA LYS+ 108 18.14 +/- 2.11 0.032% * 2.8468% (0.45 0.02 0.02) = 0.166% QG2 THR 38 - HA ASP- 82 11.72 +/- 0.62 0.372% * 0.2414% (0.04 0.02 0.02) = 0.162% QG2 THR 38 - HA GLU- 10 14.60 +/- 1.28 0.113% * 0.6726% (0.11 0.02 0.02) = 0.137% HD3 LYS+ 113 - HA ASN 76 11.22 +/- 2.49 2.583% * 0.0271% (0.00 0.02 0.02) = 0.127% HD3 LYS+ 20 - HA GLU- 10 19.05 +/- 1.45 0.020% * 2.8576% (0.46 0.02 0.02) = 0.102% HD3 LYS+ 44 - HA ASP- 82 14.33 +/- 1.12 0.120% * 0.4069% (0.06 0.02 0.02) = 0.089% HG13 ILE 68 - HA ASN 76 11.43 +/- 0.92 0.435% * 0.0993% (0.02 0.02 0.02) = 0.078% HG2 LYS+ 78 - HA ASN 119 12.26 +/- 2.92 0.759% * 0.0538% (0.01 0.02 0.02) = 0.074% HG LEU 67 - HA GLU- 12 22.98 +/- 2.09 0.007% * 4.7046% (0.75 0.02 0.02) = 0.061% HG13 ILE 68 - HA GLU- 107 16.07 +/- 2.02 0.067% * 0.4797% (0.08 0.02 0.02) = 0.058% HG13 ILE 68 - HA ASP- 82 16.27 +/- 0.88 0.050% * 0.6139% (0.10 0.02 0.02) = 0.055% HG LEU 67 - HA ASN 119 14.16 +/- 1.46 0.133% * 0.2285% (0.04 0.02 0.02) = 0.055% QG2 THR 39 - HA GLU- 10 18.46 +/- 1.37 0.027% * 1.1338% (0.18 0.02 0.02) = 0.055% QB ALA 93 - HA ASP- 82 18.04 +/- 1.31 0.028% * 1.0464% (0.17 0.02 0.02) = 0.054% HD3 LYS+ 44 - HA GLU- 12 21.55 +/- 2.37 0.012% * 1.8666% (0.30 0.02 0.02) = 0.041% HG13 ILE 100 - HA ASN 76 14.34 +/- 1.23 0.115% * 0.1693% (0.03 0.02 0.02) = 0.035% HD3 LYS+ 44 - HA LYS+ 108 19.99 +/- 1.80 0.016% * 1.1295% (0.18 0.02 0.02) = 0.033% QB ALA 91 - HA ASP- 82 16.29 +/- 1.61 0.057% * 0.3015% (0.05 0.02 0.02) = 0.031% HG13 ILE 100 - HA ASP- 82 19.85 +/- 1.35 0.016% * 1.0464% (0.17 0.02 0.02) = 0.030% HG13 ILE 100 - HA GLU- 18 20.64 +/- 0.80 0.012% * 1.2706% (0.20 0.02 0.02) = 0.028% QG2 THR 39 - HA ASN 76 12.71 +/- 1.12 0.231% * 0.0659% (0.01 0.02 0.02) = 0.027% HG13 ILE 68 - HA GLU- 18 18.96 +/- 1.03 0.020% * 0.7454% (0.12 0.02 0.02) = 0.027% HG LEU 67 - HA GLU- 10 24.17 +/- 1.63 0.005% * 2.8576% (0.46 0.02 0.02) = 0.025% HG13 ILE 68 - HA ASN 119 15.23 +/- 1.82 0.093% * 0.1367% (0.02 0.02 0.02) = 0.023% HD3 LYS+ 20 - HA LYS+ 108 25.79 +/- 2.98 0.004% * 2.8468% (0.45 0.02 0.02) = 0.021% HG13 ILE 100 - HA ASN 119 17.55 +/- 2.19 0.041% * 0.2331% (0.04 0.02 0.02) = 0.017% QB ALA 37 - HA ASN 76 16.01 +/- 1.42 0.062% * 0.1405% (0.02 0.02 0.02) = 0.016% HG LEU 67 - HA GLU- 107 21.36 +/- 1.67 0.011% * 0.8015% (0.13 0.02 0.02) = 0.015% HD3 LYS+ 20 - HA ASP- 82 22.10 +/- 1.28 0.008% * 1.0257% (0.16 0.02 0.02) = 0.015% QB ALA 93 - HA LYS+ 108 26.83 +/- 2.54 0.003% * 2.9043% (0.46 0.02 0.02) = 0.015% HG13 ILE 100 - HA GLU- 12 29.66 +/- 1.52 0.001% * 4.7997% (0.77 0.02 0.02) = 0.012% QG2 THR 39 - HA LYS+ 108 23.74 +/- 1.86 0.005% * 1.1295% (0.18 0.02 0.02) = 0.011% HG13 ILE 68 - HA GLU- 12 27.77 +/- 1.88 0.002% * 2.8157% (0.45 0.02 0.02) = 0.011% HD3 LYS+ 44 - HA GLU- 10 24.22 +/- 1.57 0.005% * 1.1338% (0.18 0.02 0.02) = 0.010% HG2 LYS+ 78 - HA GLU- 18 19.38 +/- 1.11 0.018% * 0.2931% (0.05 0.02 0.02) = 0.010% QB ALA 37 - HA LYS+ 108 27.72 +/- 1.83 0.002% * 2.4097% (0.38 0.02 0.02) = 0.009% HG2 LYS+ 78 - HA GLU- 12 25.12 +/- 2.79 0.005% * 1.1072% (0.18 0.02 0.02) = 0.009% QG2 THR 39 - HA ASN 119 16.96 +/- 2.01 0.047% * 0.0906% (0.01 0.02 0.02) = 0.008% QG2 THR 38 - HA ASN 76 14.71 +/- 1.04 0.093% * 0.0391% (0.01 0.02 0.02) = 0.007% HD3 LYS+ 44 - HA ASN 119 17.61 +/- 2.11 0.039% * 0.0906% (0.01 0.02 0.02) = 0.006% QG2 THR 38 - HA LYS+ 108 24.12 +/- 1.52 0.005% * 0.6700% (0.11 0.02 0.02) = 0.006% HG2 LYS+ 78 - HA LYS+ 108 24.40 +/- 1.99 0.005% * 0.6700% (0.11 0.02 0.02) = 0.006% QB ALA 37 - HA ASN 119 20.01 +/- 2.22 0.016% * 0.1934% (0.03 0.02 0.02) = 0.006% HG13 ILE 100 - HA GLU- 10 30.96 +/- 1.70 0.001% * 2.9154% (0.47 0.02 0.02) = 0.006% HG13 ILE 68 - HA GLU- 10 28.80 +/- 1.47 0.002% * 1.7103% (0.27 0.02 0.02) = 0.005% HD3 LYS+ 44 - HA GLU- 107 22.41 +/- 1.94 0.008% * 0.3180% (0.05 0.02 0.02) = 0.005% HD3 LYS+ 113 - HA ASP- 82 21.05 +/- 2.49 0.015% * 0.1673% (0.03 0.02 0.02) = 0.004% HG2 LYS+ 78 - HA GLU- 10 26.22 +/- 1.84 0.003% * 0.6726% (0.11 0.02 0.02) = 0.004% HD3 LYS+ 20 - HA GLU- 107 27.98 +/- 2.96 0.002% * 0.8015% (0.13 0.02 0.02) = 0.004% QB ALA 91 - HA LYS+ 108 28.35 +/- 2.42 0.002% * 0.8367% (0.13 0.02 0.02) = 0.003% QB ALA 93 - HA GLU- 107 29.12 +/- 2.53 0.002% * 0.8177% (0.13 0.02 0.02) = 0.003% QB ALA 93 - HA ASN 76 21.99 +/- 0.90 0.008% * 0.1693% (0.03 0.02 0.02) = 0.002% QG2 THR 38 - HA ASN 119 19.27 +/- 1.73 0.020% * 0.0538% (0.01 0.02 0.02) = 0.002% QG2 THR 39 - HA GLU- 107 25.76 +/- 1.74 0.003% * 0.3180% (0.05 0.02 0.02) = 0.002% HD3 LYS+ 20 - HA ASN 76 23.19 +/- 1.43 0.006% * 0.1660% (0.03 0.02 0.02) = 0.002% QB ALA 37 - HA GLU- 107 30.07 +/- 1.59 0.001% * 0.6785% (0.11 0.02 0.02) = 0.002% QB ALA 93 - HA ASN 119 26.10 +/- 1.69 0.003% * 0.2331% (0.04 0.02 0.02) = 0.001% QG2 THR 38 - HA GLU- 107 26.19 +/- 1.41 0.003% * 0.1886% (0.03 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA GLU- 107 27.45 +/- 2.28 0.002% * 0.1886% (0.03 0.02 0.02) = 0.001% HD3 LYS+ 20 - HA ASN 119 28.11 +/- 1.90 0.002% * 0.2285% (0.04 0.02 0.02) = 0.001% QB ALA 91 - HA ASN 76 21.67 +/- 0.88 0.009% * 0.0488% (0.01 0.02 0.02) = 0.001% QB ALA 91 - HA GLU- 107 30.89 +/- 2.35 0.001% * 0.2356% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 18 30.32 +/- 2.45 0.001% * 0.2031% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 12 38.60 +/- 3.67 0.000% * 0.7674% (0.12 0.02 0.02) = 0.000% QB ALA 91 - HA ASN 119 25.66 +/- 1.95 0.003% * 0.0672% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 10 40.15 +/- 2.84 0.000% * 0.4661% (0.07 0.02 0.02) = 0.000% Peak unassigned. Peak 1054 (0.89, 4.23, 56.68 ppm): 81 chemical-shift based assignments, quality = 0.0402, support = 1.59, residual support = 6.45: QD1 LEU 67 - HA GLU- 75 3.31 +/- 0.47 62.089% * 14.7323% (0.04 1.63 6.63) = 97.393% kept QD1 LEU 90 - HA GLU- 10 4.97 +/- 2.11 24.994% * 0.6398% (0.15 0.02 0.02) = 1.703% QD1 LEU 67 - HA ASN 76 5.68 +/- 0.53 2.484% * 0.6028% (0.14 0.02 0.02) = 0.159% QG2 ILE 100 - HA LYS+ 108 8.36 +/- 2.38 2.046% * 0.7033% (0.16 0.02 0.02) = 0.153% QD1 LEU 90 - HA GLU- 12 6.70 +/- 1.97 3.503% * 0.4059% (0.09 0.02 0.02) = 0.151% QG1 VAL 80 - HA GLU- 18 8.96 +/- 1.15 0.270% * 2.6791% (0.61 0.02 0.02) = 0.077% QG2 VAL 87 - HA GLU- 18 8.89 +/- 1.39 0.242% * 2.2378% (0.51 0.02 0.02) = 0.058% QG2 VAL 40 - HA ASN 76 9.42 +/- 1.28 0.715% * 0.7329% (0.17 0.02 0.02) = 0.056% QG2 VAL 40 - HA GLU- 18 9.50 +/- 0.83 0.166% * 2.2378% (0.51 0.02 0.02) = 0.040% QD1 LEU 90 - HA GLU- 18 8.32 +/- 1.17 0.429% * 0.5965% (0.14 0.02 0.02) = 0.027% HG3 LYS+ 117 - HA ASN 119 8.52 +/- 0.98 0.326% * 0.6542% (0.15 0.02 0.02) = 0.023% HG3 LYS+ 117 - HA LYS+ 108 19.20 +/- 4.56 0.113% * 1.7107% (0.39 0.02 0.02) = 0.021% QG2 VAL 125 - HA ASN 76 9.96 +/- 2.53 0.204% * 0.7329% (0.17 0.02 0.02) = 0.016% QG2 VAL 40 - HA GLU- 75 7.60 +/- 0.68 0.544% * 0.2200% (0.05 0.02 0.02) = 0.013% QG2 VAL 87 - HA GLU- 10 12.67 +/- 1.94 0.039% * 2.4002% (0.55 0.02 0.02) = 0.010% QG2 VAL 125 - HA LYS+ 108 14.76 +/- 3.49 0.039% * 2.3558% (0.54 0.02 0.02) = 0.010% HG3 LYS+ 117 - HA ASN 76 12.81 +/- 3.19 0.139% * 0.5322% (0.12 0.02 0.02) = 0.008% QD1 LEU 67 - HA ASN 119 10.22 +/- 1.19 0.093% * 0.7409% (0.17 0.02 0.02) = 0.007% QG2 ILE 100 - HA GLU- 107 10.33 +/- 2.32 0.150% * 0.3577% (0.08 0.02 0.02) = 0.006% QG1 VAL 80 - HA ASN 76 11.66 +/- 1.10 0.057% * 0.8775% (0.20 0.02 0.02) = 0.005% QG1 VAL 47 - HA GLU- 64 8.93 +/- 1.01 0.211% * 0.2349% (0.05 0.02 0.02) = 0.005% QG1 VAL 80 - HA GLU- 12 13.69 +/- 2.24 0.025% * 1.8233% (0.42 0.02 0.02) = 0.005% QG1 VAL 47 - HA GLU- 18 12.87 +/- 0.80 0.021% * 2.0474% (0.47 0.02 0.02) = 0.005% QG2 VAL 125 - HA ASN 119 11.59 +/- 1.99 0.044% * 0.9009% (0.21 0.02 0.02) = 0.004% HG3 LYS+ 117 - HA GLU- 107 21.15 +/- 5.09 0.045% * 0.8701% (0.20 0.02 0.02) = 0.004% QD1 LEU 67 - HA GLU- 64 8.84 +/- 0.53 0.178% * 0.2111% (0.05 0.02 0.02) = 0.004% QG1 VAL 80 - HA GLU- 10 14.83 +/- 1.68 0.012% * 2.8736% (0.66 0.02 0.02) = 0.004% QG2 VAL 40 - HA GLU- 64 9.50 +/- 0.88 0.132% * 0.2567% (0.06 0.02 0.02) = 0.004% QG2 VAL 87 - HA GLU- 12 13.69 +/- 1.76 0.020% * 1.5230% (0.35 0.02 0.02) = 0.003% QD1 LEU 67 - HA GLU- 18 13.90 +/- 0.66 0.014% * 1.8403% (0.42 0.02 0.02) = 0.003% QD1 LEU 67 - HA LYS+ 108 14.12 +/- 1.38 0.013% * 1.9374% (0.44 0.02 0.02) = 0.003% QG1 VAL 47 - HA LYS+ 108 15.00 +/- 1.71 0.010% * 2.1554% (0.49 0.02 0.02) = 0.002% QG1 VAL 47 - HA GLU- 75 10.05 +/- 0.59 0.093% * 0.2012% (0.05 0.02 0.02) = 0.002% QG1 VAL 47 - HA ASN 76 13.46 +/- 1.08 0.021% * 0.6706% (0.15 0.02 0.02) = 0.001% QG1 VAL 80 - HA GLU- 75 11.23 +/- 0.82 0.052% * 0.2633% (0.06 0.02 0.02) = 0.001% QG2 VAL 125 - HA GLU- 107 17.52 +/- 3.87 0.010% * 1.1983% (0.27 0.02 0.02) = 0.001% QG2 VAL 40 - HA ASN 119 14.21 +/- 1.51 0.013% * 0.9009% (0.21 0.02 0.02) = 0.001% QG2 VAL 125 - HA GLU- 75 11.10 +/- 1.46 0.050% * 0.2200% (0.05 0.02 0.02) = 0.001% QG2 VAL 40 - HA GLU- 12 16.14 +/- 1.70 0.007% * 1.5230% (0.35 0.02 0.02) = 0.001% QG2 ILE 100 - HA GLU- 75 9.46 +/- 0.75 0.124% * 0.0657% (0.01 0.02 0.02) = 0.001% QG1 VAL 80 - HA ASN 119 16.05 +/- 2.00 0.007% * 1.0786% (0.25 0.02 0.02) = 0.001% QG2 VAL 40 - HA GLU- 10 17.99 +/- 1.18 0.003% * 2.4002% (0.55 0.02 0.02) = 0.001% QG2 VAL 40 - HA LYS+ 108 18.23 +/- 1.51 0.003% * 2.3558% (0.54 0.02 0.02) = 0.001% QG2 ILE 100 - HA GLU- 64 10.70 +/- 1.36 0.085% * 0.0766% (0.02 0.02 0.02) = 0.001% HG3 LYS+ 117 - HA GLU- 64 14.66 +/- 4.47 0.034% * 0.1864% (0.04 0.02 0.02) = 0.001% QG1 VAL 47 - HA GLU- 107 16.45 +/- 1.50 0.005% * 1.0964% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 117 - HA GLU- 75 14.93 +/- 3.02 0.029% * 0.1597% (0.04 0.02 0.02) = 0.000% QG1 VAL 80 - HA GLU- 64 13.98 +/- 1.42 0.014% * 0.3073% (0.07 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 107 16.91 +/- 1.28 0.004% * 0.9854% (0.23 0.02 0.02) = 0.000% QG2 ILE 100 - HA ASN 76 12.94 +/- 0.64 0.019% * 0.2188% (0.05 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 64 15.36 +/- 3.05 0.015% * 0.2567% (0.06 0.02 0.02) = 0.000% QG2 ILE 100 - HA ASN 119 15.37 +/- 1.98 0.014% * 0.2689% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HA ASN 119 17.33 +/- 1.92 0.004% * 0.8243% (0.19 0.02 0.02) = 0.000% QG2 VAL 87 - HA ASN 76 16.57 +/- 0.79 0.004% * 0.7329% (0.17 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 18 23.45 +/- 3.56 0.001% * 2.2378% (0.51 0.02 0.02) = 0.000% QG1 VAL 80 - HA LYS+ 108 22.61 +/- 1.69 0.001% * 2.8204% (0.64 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 12 20.22 +/- 1.42 0.001% * 1.3934% (0.32 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 10 21.55 +/- 1.20 0.001% * 1.9739% (0.45 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 12 20.67 +/- 1.66 0.001% * 1.2525% (0.29 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 108 22.84 +/- 2.06 0.001% * 2.3558% (0.54 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 75 14.99 +/- 0.62 0.007% * 0.2200% (0.05 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 18 18.29 +/- 0.35 0.002% * 0.6680% (0.15 0.02 0.02) = 0.000% QG2 VAL 40 - HA GLU- 107 20.54 +/- 1.49 0.001% * 1.1983% (0.27 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 10 22.66 +/- 1.10 0.001% * 2.1961% (0.50 0.02 0.02) = 0.000% QG2 VAL 87 - HA ASN 119 20.47 +/- 1.79 0.001% * 0.9009% (0.21 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 10 29.29 +/- 5.05 0.000% * 2.4002% (0.55 0.02 0.02) = 0.000% QG1 VAL 80 - HA GLU- 107 25.16 +/- 1.55 0.000% * 1.4346% (0.33 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 12 29.31 +/- 4.85 0.000% * 1.5230% (0.35 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 107 25.49 +/- 2.00 0.000% * 1.1983% (0.27 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 64 19.46 +/- 0.92 0.002% * 0.2567% (0.06 0.02 0.02) = 0.000% QD1 LEU 90 - HA ASN 76 21.73 +/- 2.19 0.001% * 0.1954% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 18 32.43 +/- 3.76 0.000% * 1.6250% (0.37 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 10 27.22 +/- 1.22 0.000% * 0.7165% (0.16 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 12 25.85 +/- 1.17 0.000% * 0.4547% (0.10 0.02 0.02) = 0.000% QD1 LEU 90 - HA ASN 119 25.81 +/- 2.76 0.000% * 0.2401% (0.05 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 75 20.88 +/- 1.93 0.002% * 0.0586% (0.01 0.02 0.02) = 0.000% QD1 LEU 90 - HA LYS+ 108 30.63 +/- 2.27 0.000% * 0.6279% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 10 41.02 +/- 3.53 0.000% * 1.7429% (0.40 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 64 24.06 +/- 1.73 0.001% * 0.0684% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 12 39.63 +/- 3.91 0.000% * 1.1059% (0.25 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 107 33.16 +/- 2.05 0.000% * 0.3194% (0.07 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1056 (8.09, 3.94, 56.35 ppm): 6 chemical-shift based assignments, quality = 0.572, support = 1.22, residual support = 7.52: HN VAL 122 - HA LEU 74 3.71 +/- 1.31 65.332% * 49.4530% (0.88 1.88 11.54) = 65.208% kept HN CYS 121 - HA LEU 74 4.80 +/- 1.82 34.637% * 49.7697% (0.76 2.18 5.56) = 34.792% HN LYS+ 110 - HA LEU 74 13.12 +/- 0.72 0.014% * 0.4575% (0.76 0.02 0.02) = 0.000% HN MET 118 - HA LEU 74 13.22 +/- 2.08 0.015% * 0.1001% (0.17 0.02 0.02) = 0.000% HN SER 88 - HA LEU 74 18.00 +/- 0.98 0.002% * 0.1425% (0.24 0.02 0.02) = 0.000% HN GLY 26 - HA LEU 74 22.24 +/- 0.75 0.001% * 0.0773% (0.13 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 4 structures by 0.18 A, kept. Peak 1087 (3.94, 3.94, 56.31 ppm): 1 diagonal assignment: HA LEU 74 - HA LEU 74 (0.95) kept Peak 1088 (3.71, 4.36, 56.50 ppm): 8 chemical-shift based assignments, quality = 0.653, support = 3.99, residual support = 86.2: O HB2 TRP 51 - HA TRP 51 2.33 +/- 0.05 48.813% * 97.1157% (0.65 4.00 86.42) = 99.774% kept O HD2 PRO 52 - HA TRP 51 2.32 +/- 0.09 51.183% * 0.2102% (0.28 0.02 0.02) = 0.226% HB2 TRP 51 - HA LYS+ 60 12.57 +/- 0.69 0.002% * 0.4382% (0.59 0.02 0.02) = 0.000% HD2 PRO 52 - HA LYS+ 60 14.64 +/- 0.65 0.001% * 0.1896% (0.26 0.02 0.02) = 0.000% HB3 SER 69 - HA LYS+ 60 19.93 +/- 1.86 0.000% * 0.5041% (0.68 0.02 0.02) = 0.000% HB3 SER 69 - HA TRP 51 21.41 +/- 0.87 0.000% * 0.5589% (0.75 0.02 0.02) = 0.000% HA LYS+ 81 - HA LYS+ 60 23.84 +/- 1.62 0.000% * 0.4663% (0.63 0.02 0.02) = 0.000% HA LYS+ 81 - HA TRP 51 24.01 +/- 0.83 0.000% * 0.5171% (0.70 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1090 (3.28, 4.35, 56.42 ppm): 4 chemical-shift based assignments, quality = 0.33, support = 0.0133, residual support = 3.74: HD3 ARG+ 53 - HA TRP 51 8.26 +/- 1.00 67.016% * 24.6662% (0.50 0.02 5.64) = 66.352% kept HD3 ARG+ 53 - HA LYS+ 60 10.62 +/- 1.30 17.875% * 25.5005% (0.51 0.02 0.02) = 18.297% HE3 LYS+ 63 - HA LYS+ 60 11.10 +/- 1.02 14.772% * 25.3310% (0.51 0.02 0.02) = 15.020% HE3 LYS+ 63 - HA TRP 51 20.42 +/- 0.82 0.337% * 24.5023% (0.49 0.02 0.02) = 0.332% Distance limit 5.19 A violated in 20 structures by 3.08 A, eliminated. Peak unassigned. Peak 1091 (2.88, 4.24, 56.44 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HE3 LYS+ 81 - HA GLU- 18 17.43 +/- 2.58 7.416% * 4.9470% (0.20 0.02 0.02) = 16.600% HE3 LYS+ 81 - HA ASN 76 16.30 +/- 1.21 7.462% * 4.3535% (0.17 0.02 0.02) = 14.698% HA1 GLY 58 - HA ASN 76 20.53 +/- 1.11 1.852% * 14.1387% (0.56 0.02 0.02) = 11.846% HA1 GLY 58 - HA GLU- 18 20.78 +/- 1.03 1.578% * 16.0664% (0.64 0.02 0.02) = 11.472% HE3 LYS+ 81 - HA ARG+ 84 11.36 +/- 1.45 57.910% * 0.3742% (0.01 0.02 0.02) = 9.804% HA1 GLY 58 - HA GLU- 109 19.19 +/- 2.02 2.845% * 5.8123% (0.23 0.02 0.02) = 7.482% HA1 GLY 58 - HA ASN 119 24.28 +/- 2.78 0.873% * 13.4447% (0.54 0.02 0.02) = 5.309% HE3 LYS+ 81 - HA ASN 119 20.40 +/- 2.92 2.615% * 4.1397% (0.17 0.02 0.02) = 4.897% HA1 GLY 58 - HA LYS+ 108 18.74 +/- 1.73 3.550% * 2.8076% (0.11 0.02 0.02) = 4.510% HA1 GLY 58 - HA GLU- 107 19.20 +/- 1.58 2.843% * 2.6558% (0.11 0.02 0.02) = 3.417% HB3 ASN 57 - HA GLU- 18 23.75 +/- 1.75 0.835% * 6.1781% (0.25 0.02 0.02) = 2.333% HB3 ASN 57 - HA ASN 76 24.01 +/- 1.33 0.698% * 5.4368% (0.22 0.02 0.02) = 1.716% HB3 ASN 57 - HA GLU- 109 21.81 +/- 2.50 1.345% * 2.2350% (0.09 0.02 0.02) = 1.361% HE3 LYS+ 81 - HA GLU- 10 20.30 +/- 2.91 2.686% * 0.9069% (0.04 0.02 0.02) = 1.102% HB3 ASN 57 - HA LYS+ 108 21.17 +/- 2.74 2.008% * 1.0796% (0.04 0.02 0.02) = 0.981% HB3 ASN 57 - HA ASN 119 27.48 +/- 2.90 0.396% * 5.1699% (0.21 0.02 0.02) = 0.927% HB3 ASN 57 - HA GLU- 107 20.99 +/- 2.37 1.782% * 1.0212% (0.04 0.02 0.02) = 0.823% HA1 GLY 58 - HA ARG+ 84 24.99 +/- 1.25 0.565% * 1.2152% (0.05 0.02 0.02) = 0.311% HA1 GLY 58 - HA GLU- 10 32.59 +/- 1.47 0.106% * 2.9455% (0.12 0.02 0.02) = 0.141% HE3 LYS+ 81 - HA GLU- 109 31.08 +/- 1.28 0.136% * 1.7897% (0.07 0.02 0.02) = 0.110% HB3 ASN 57 - HA ARG+ 84 28.88 +/- 1.52 0.241% * 0.4673% (0.02 0.02 0.02) = 0.051% HE3 LYS+ 81 - HA LYS+ 108 31.84 +/- 2.02 0.123% * 0.8645% (0.03 0.02 0.02) = 0.048% HB3 ASN 57 - HA GLU- 10 35.43 +/- 2.03 0.069% * 1.1326% (0.05 0.02 0.02) = 0.035% HE3 LYS+ 81 - HA GLU- 107 35.12 +/- 2.11 0.067% * 0.8177% (0.03 0.02 0.02) = 0.025% Peak unassigned. Peak 1092 (2.48, 4.25, 56.44 ppm): 56 chemical-shift based assignments, quality = 0.392, support = 0.0124, residual support = 0.476: HG3 MET 118 - HA ASN 119 5.60 +/- 0.90 52.256% * 4.1877% (0.63 0.02 0.77) = 62.039% kept HG2 PRO 112 - HA ASN 76 6.55 +/- 0.81 25.217% * 2.7641% (0.42 0.02 0.02) = 19.760% HB VAL 40 - HA ASN 76 10.67 +/- 1.48 4.071% * 5.0629% (0.76 0.02 0.02) = 5.843% HG3 MET 118 - HA ASN 76 10.48 +/- 2.74 3.594% * 4.3432% (0.66 0.02 0.02) = 4.426% HG2 PRO 112 - HA ASN 119 9.04 +/- 1.22 4.364% * 2.6651% (0.40 0.02 0.02) = 3.297% HG3 PRO 35 - HA GLU- 18 9.91 +/- 0.26 1.735% * 3.0958% (0.47 0.02 0.02) = 1.522% HB3 PRO 35 - HA GLU- 18 9.93 +/- 0.25 1.734% * 2.0396% (0.31 0.02 0.02) = 1.003% HG3 MET 118 - HA GLU- 109 19.38 +/- 4.00 1.792% * 1.0747% (0.16 0.02 0.02) = 0.546% HB VAL 40 - HA GLU- 18 12.80 +/- 0.99 0.395% * 3.6088% (0.55 0.02 0.02) = 0.404% HG2 PRO 112 - HA GLU- 109 10.82 +/- 0.91 1.161% * 0.6840% (0.10 0.02 0.02) = 0.225% HB VAL 40 - HA ARG+ 84 11.45 +/- 1.20 0.906% * 0.6229% (0.09 0.02 0.02) = 0.160% HB VAL 40 - HA ASN 119 16.41 +/- 1.98 0.107% * 4.8816% (0.74 0.02 0.02) = 0.148% HG3 GLU- 45 - HA GLU- 18 15.10 +/- 0.79 0.147% * 2.5516% (0.39 0.02 0.02) = 0.106% HG2 PRO 112 - HA LYS+ 108 11.73 +/- 1.44 0.825% * 0.3868% (0.06 0.02 0.02) = 0.090% HG3 GLU- 45 - HA ASN 76 17.76 +/- 1.66 0.067% * 3.5797% (0.54 0.02 0.02) = 0.068% HB3 PRO 35 - HA GLU- 10 13.31 +/- 1.51 0.420% * 0.4204% (0.06 0.02 0.02) = 0.050% HG3 PRO 35 - HA GLU- 10 14.91 +/- 1.29 0.192% * 0.6381% (0.10 0.02 0.02) = 0.035% HA1 GLY 58 - HA ASN 76 20.53 +/- 1.11 0.022% * 5.4774% (0.83 0.02 0.02) = 0.034% HG2 PRO 112 - HA GLU- 107 15.30 +/- 1.67 0.165% * 0.5054% (0.08 0.02 0.02) = 0.024% HA1 GLY 58 - HA GLU- 18 20.78 +/- 1.03 0.021% * 3.9043% (0.59 0.02 0.02) = 0.024% HG2 PRO 112 - HA ARG+ 84 14.03 +/- 1.18 0.241% * 0.3401% (0.05 0.02 0.02) = 0.023% HA1 GLY 58 - HA GLU- 109 19.19 +/- 2.02 0.046% * 1.3554% (0.20 0.02 0.02) = 0.018% HA1 GLY 58 - HA ASN 119 24.28 +/- 2.78 0.012% * 5.2813% (0.80 0.02 0.02) = 0.017% HG3 GLU- 45 - HA ASN 119 22.62 +/- 2.53 0.017% * 3.4515% (0.52 0.02 0.02) = 0.016% HG3 MET 118 - HA LYS+ 108 20.01 +/- 3.43 0.089% * 0.6078% (0.09 0.02 0.02) = 0.015% HG3 PRO 35 - HA ASN 76 23.18 +/- 1.55 0.011% * 4.3432% (0.66 0.02 0.02) = 0.014% HG3 MET 118 - HA GLU- 107 22.44 +/- 4.43 0.047% * 0.7942% (0.12 0.02 0.02) = 0.011% HA1 GLY 58 - HA GLU- 107 19.20 +/- 1.58 0.033% * 1.0016% (0.15 0.02 0.02) = 0.009% HA1 GLY 58 - HA LYS+ 108 18.74 +/- 1.73 0.043% * 0.7666% (0.12 0.02 0.02) = 0.009% HB3 PRO 35 - HA ASN 76 23.39 +/- 1.64 0.011% * 2.8613% (0.43 0.02 0.02) = 0.009% HG3 MET 118 - HA ARG+ 84 19.53 +/- 3.77 0.050% * 0.5344% (0.08 0.02 0.02) = 0.008% HG3 PRO 35 - HA ARG+ 84 19.22 +/- 1.08 0.035% * 0.5344% (0.08 0.02 0.02) = 0.005% HB VAL 40 - HA GLU- 109 22.15 +/- 1.26 0.015% * 1.2528% (0.19 0.02 0.02) = 0.005% HG2 PRO 112 - HA GLU- 18 23.69 +/- 0.78 0.009% * 1.9702% (0.30 0.02 0.02) = 0.005% HB3 PRO 35 - HA ARG+ 84 18.36 +/- 1.11 0.046% * 0.3521% (0.05 0.02 0.02) = 0.005% HG3 PRO 35 - HA ASN 119 28.41 +/- 2.35 0.003% * 4.1877% (0.63 0.02 0.02) = 0.004% HB VAL 40 - HA GLU- 10 22.43 +/- 1.68 0.015% * 0.7438% (0.11 0.02 0.02) = 0.003% HG3 GLU- 45 - HA ARG+ 84 20.73 +/- 1.21 0.022% * 0.4404% (0.07 0.02 0.02) = 0.003% HB VAL 40 - HA LYS+ 108 22.51 +/- 1.97 0.014% * 0.7086% (0.11 0.02 0.02) = 0.003% HB3 PRO 35 - HA ASN 119 28.54 +/- 2.60 0.003% * 2.7589% (0.42 0.02 0.02) = 0.003% HG3 MET 118 - HA GLU- 18 30.32 +/- 3.32 0.002% * 3.0958% (0.47 0.02 0.02) = 0.002% HB VAL 40 - HA GLU- 107 25.26 +/- 1.84 0.006% * 0.9258% (0.14 0.02 0.02) = 0.002% HG3 GLU- 45 - HA GLU- 109 25.59 +/- 1.65 0.006% * 0.8858% (0.13 0.02 0.02) = 0.002% HA1 GLY 58 - HA ARG+ 84 24.99 +/- 1.25 0.007% * 0.6739% (0.10 0.02 0.02) = 0.001% HG3 GLU- 45 - HA LYS+ 108 25.48 +/- 2.02 0.006% * 0.5010% (0.08 0.02 0.02) = 0.001% HG3 GLU- 45 - HA GLU- 10 25.82 +/- 1.44 0.006% * 0.5259% (0.08 0.02 0.02) = 0.001% HG3 GLU- 45 - HA GLU- 107 27.08 +/- 1.79 0.004% * 0.6546% (0.10 0.02 0.02) = 0.001% HA1 GLY 58 - HA GLU- 10 32.59 +/- 1.47 0.001% * 0.8047% (0.12 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 109 34.54 +/- 1.63 0.001% * 1.0747% (0.16 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 109 35.15 +/- 1.76 0.001% * 0.7080% (0.11 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 32.89 +/- 1.38 0.001% * 0.4061% (0.06 0.02 0.02) = 0.000% HG3 PRO 35 - HA LYS+ 108 34.92 +/- 1.99 0.001% * 0.6078% (0.09 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 107 37.34 +/- 1.71 0.001% * 0.7942% (0.12 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 10 38.11 +/- 3.83 0.001% * 0.6381% (0.10 0.02 0.02) = 0.000% HB3 PRO 35 - HA LYS+ 108 35.63 +/- 2.09 0.001% * 0.4004% (0.06 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 107 38.22 +/- 1.72 0.001% * 0.5232% (0.08 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 16 structures by 0.81 A, eliminated. Peak unassigned. Peak 1093 (1.79, 4.29, 56.51 ppm): 44 chemical-shift based assignments, quality = 0.279, support = 2.56, residual support = 21.1: O HB3 ARG+ 84 - HA ARG+ 84 2.66 +/- 0.28 95.153% * 84.6278% (0.28 2.56 21.13) = 99.990% kept T HB3 LYS+ 108 - HA GLU- 107 5.40 +/- 0.63 2.475% * 0.2297% (0.10 0.02 4.30) = 0.007% HG3 LYS+ 108 - HA GLU- 107 5.71 +/- 0.70 1.429% * 0.0578% (0.02 0.02 4.30) = 0.001% HB2 GLU- 109 - HA GLU- 107 6.57 +/- 1.00 0.605% * 0.1128% (0.05 0.02 0.02) = 0.001% HD3 LYS+ 72 - HA ARG+ 84 10.39 +/- 1.48 0.057% * 0.3418% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA ASN 119 9.08 +/- 0.94 0.112% * 0.1441% (0.06 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA ASN 76 11.66 +/- 1.11 0.021% * 0.4018% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA ASN 76 13.88 +/- 1.67 0.011% * 0.4622% (0.20 0.02 0.02) = 0.000% T HB3 LYS+ 108 - HA ASN 119 17.41 +/- 3.74 0.008% * 0.6414% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA ASN 119 16.59 +/- 3.65 0.007% * 0.5405% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 63 - HA ASN 76 14.03 +/- 0.93 0.006% * 0.5485% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA ASN 76 12.08 +/- 1.17 0.016% * 0.2077% (0.09 0.02 0.02) = 0.000% HB2 GLU- 109 - HA ASN 119 16.99 +/- 3.42 0.010% * 0.3150% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 63 - HA ASN 119 16.91 +/- 3.22 0.005% * 0.6414% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA ASN 76 13.94 +/- 2.98 0.022% * 0.1232% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA ASN 119 13.88 +/- 2.40 0.010% * 0.2429% (0.10 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA ASN 119 15.70 +/- 2.70 0.005% * 0.4699% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA GLU- 107 21.55 +/- 5.69 0.026% * 0.0516% (0.02 0.02 0.02) = 0.000% T HB3 LYS+ 108 - HA ASN 76 17.54 +/- 2.35 0.002% * 0.5485% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA ASN 119 17.45 +/- 4.09 0.007% * 0.1614% (0.07 0.02 0.02) = 0.000% HG2 PRO 31 - HA ARG+ 84 19.71 +/- 1.06 0.001% * 0.7900% (0.33 0.02 0.02) = 0.000% T HB3 GLU- 18 - HA ARG+ 84 17.49 +/- 0.99 0.001% * 0.3744% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA ASN 76 17.83 +/- 3.44 0.003% * 0.1380% (0.06 0.02 0.02) = 0.000% HB2 GLU- 109 - HA ASN 76 17.19 +/- 1.11 0.002% * 0.2693% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 63 - HA ARG+ 84 22.87 +/- 0.97 0.000% * 0.9027% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA ARG+ 84 22.95 +/- 1.44 0.000% * 0.7607% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 63 - HA GLU- 107 19.90 +/- 2.89 0.001% * 0.2297% (0.10 0.02 0.02) = 0.000% T HB3 LYS+ 108 - HA ARG+ 84 24.62 +/- 2.17 0.000% * 0.9027% (0.38 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA ASN 76 22.10 +/- 1.19 0.000% * 0.3801% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA GLU- 107 21.58 +/- 3.11 0.001% * 0.1936% (0.08 0.02 0.02) = 0.000% HB2 GLU- 109 - HA ARG+ 84 23.89 +/- 1.94 0.000% * 0.4433% (0.19 0.02 0.02) = 0.000% T HG3 ARG+ 53 - HA ARG+ 84 24.80 +/- 0.97 0.000% * 0.6256% (0.26 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA GLU- 107 20.19 +/- 2.02 0.001% * 0.1592% (0.07 0.02 0.02) = 0.000% HG2 PRO 31 - HA ASN 76 25.40 +/- 1.17 0.000% * 0.4800% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA ARG+ 84 24.12 +/- 3.60 0.000% * 0.2028% (0.09 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA ASN 119 26.03 +/- 2.72 0.000% * 0.4445% (0.19 0.02 0.02) = 0.000% HB3 GLU- 18 - HA ASN 76 23.71 +/- 1.16 0.000% * 0.2275% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA ARG+ 84 24.91 +/- 2.97 0.000% * 0.2271% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA GLU- 107 21.31 +/- 1.83 0.001% * 0.0870% (0.04 0.02 0.02) = 0.000% HG2 PRO 31 - HA ASN 119 30.66 +/- 1.74 0.000% * 0.5614% (0.24 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA GLU- 107 26.60 +/- 1.90 0.000% * 0.1683% (0.07 0.02 0.02) = 0.000% HB3 GLU- 18 - HA ASN 119 29.10 +/- 1.83 0.000% * 0.2661% (0.11 0.02 0.02) = 0.000% HG2 PRO 31 - HA GLU- 107 31.91 +/- 2.81 0.000% * 0.2010% (0.08 0.02 0.02) = 0.000% HB3 GLU- 18 - HA GLU- 107 33.17 +/- 2.10 0.000% * 0.0953% (0.04 0.02 0.02) = 0.000% Distance limit 4.01 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 = 5.0, residual support = 123.7: O HB2 LEU 74 - HA LEU 74 2.81 +/- 0.26 99.992% * 99.1443% (0.94 5.00 123.71) = 100.000% kept HB2 LEU 43 - HA LEU 74 16.15 +/- 1.07 0.003% * 0.3031% (0.72 0.02 0.02) = 0.000% QG2 THR 106 - HA LEU 74 18.60 +/- 1.87 0.002% * 0.3440% (0.82 0.02 0.02) = 0.000% HG3 PRO 59 - HA LEU 74 17.31 +/- 1.81 0.002% * 0.2086% (0.50 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1095 (0.87, 4.34, 56.53 ppm): 14 chemical-shift based assignments, quality = 0.173, support = 0.0141, residual support = 0.0141: QG2 ILE 100 - HA LYS+ 60 9.70 +/- 1.13 51.705% * 11.5344% (0.25 0.02 0.02) = 70.506% kept QG2 ILE 100 - HA TRP 51 13.47 +/- 0.36 7.700% * 13.9859% (0.30 0.02 0.02) = 12.732% QG2 VAL 40 - HA TRP 51 12.06 +/- 0.56 14.760% * 2.6534% (0.06 0.02 0.02) = 4.630% QG2 VAL 40 - HA LYS+ 60 12.00 +/- 1.37 15.343% * 2.1883% (0.05 0.02 0.02) = 3.969% QG2 VAL 125 - HA LYS+ 60 19.55 +/- 2.89 2.056% * 10.0053% (0.21 0.02 0.02) = 2.432% QG1 VAL 80 - HA TRP 51 16.16 +/- 1.06 2.517% * 6.7926% (0.14 0.02 0.02) = 2.021% QG1 VAL 80 - HA LYS+ 60 17.20 +/- 1.90 1.733% * 5.6020% (0.12 0.02 0.02) = 1.148% QD1 LEU 90 - HA TRP 51 20.55 +/- 1.37 0.661% * 13.5877% (0.29 0.02 0.02) = 1.062% QG2 VAL 87 - HA TRP 51 17.61 +/- 1.12 1.582% * 2.6534% (0.06 0.02 0.02) = 0.496% QG2 VAL 13 - HA TRP 51 18.99 +/- 0.84 0.996% * 2.9983% (0.06 0.02 0.02) = 0.353% QG2 VAL 125 - HA TRP 51 25.09 +/- 1.77 0.205% * 12.1318% (0.26 0.02 0.02) = 0.294% QD1 LEU 90 - HA LYS+ 60 25.88 +/- 2.04 0.151% * 11.2060% (0.24 0.02 0.02) = 0.200% QG2 VAL 87 - HA LYS+ 60 21.10 +/- 1.73 0.486% * 2.1883% (0.05 0.02 0.02) = 0.126% QG2 VAL 13 - HA LYS+ 60 27.39 +/- 1.10 0.104% * 2.4728% (0.05 0.02 0.02) = 0.030% Distance limit 5.43 A violated in 20 structures by 4.27 A, eliminated. Peak unassigned. Peak 1096 (0.73, 4.25, 56.49 ppm): Eliminated by volume filter. No tentative assignment possible. 64 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG LEU 74 - HA ASN 76 7.70 +/- 0.54 14.329% * 3.2266% (0.58 0.02 0.02) = 18.538% QG1 VAL 40 - HA ASN 76 8.88 +/- 1.39 9.079% * 4.8889% (0.88 0.02 0.02) = 17.797% QD1 ILE 68 - HA ASN 76 8.25 +/- 0.33 8.571% * 4.9435% (0.89 0.02 0.02) = 16.989% HG3 LYS+ 66 - HA ASN 76 8.64 +/- 1.42 7.838% * 4.4731% (0.81 0.02 0.02) = 14.059% QG1 VAL 40 - HA GLU- 18 10.52 +/- 1.38 3.119% * 3.9390% (0.71 0.02 0.02) = 4.926% HG3 LYS+ 66 - HA ASN 119 12.67 +/- 2.82 2.487% * 4.5795% (0.83 0.02 0.02) = 4.567% QD1 ILE 68 - HA ASN 119 11.34 +/- 1.35 1.822% * 5.0612% (0.91 0.02 0.02) = 3.698% HG LEU 74 - HA ARG+ 84 7.77 +/- 1.24 15.692% * 0.5752% (0.10 0.02 1.08) = 3.619% QG1 VAL 40 - HA ARG+ 84 9.05 +/- 1.49 8.492% * 0.8715% (0.16 0.02 0.02) = 2.968% QD1 ILE 68 - HA GLU- 109 9.55 +/- 1.55 5.072% * 0.9406% (0.17 0.02 0.02) = 1.913% HG LEU 74 - HA ASN 119 11.88 +/- 1.70 1.421% * 3.3033% (0.60 0.02 0.02) = 1.882% QD1 ILE 68 - HA LYS+ 108 10.27 +/- 1.69 3.199% * 1.1946% (0.22 0.02 0.02) = 1.533% QG2 THR 96 - HA GLU- 18 9.65 +/- 0.66 3.809% * 0.7953% (0.14 0.02 0.02) = 1.215% QG1 VAL 40 - HA ASN 119 13.57 +/- 1.59 0.535% * 5.0052% (0.90 0.02 0.02) = 1.074% QD1 ILE 68 - HA ARG+ 84 10.54 +/- 0.80 2.029% * 0.8812% (0.16 0.02 0.02) = 0.717% QD1 ILE 68 - HA GLU- 107 13.17 +/- 1.47 0.637% * 1.4545% (0.26 0.02 0.02) = 0.371% QG2 ILE 101 - HA GLU- 107 12.27 +/- 1.70 1.263% * 0.7009% (0.13 0.02 0.02) = 0.355% HG3 LYS+ 66 - HA LYS+ 108 12.89 +/- 2.00 0.777% * 1.0810% (0.20 0.02 0.02) = 0.337% QG2 ILE 101 - HA GLU- 109 12.12 +/- 2.23 1.851% * 0.4533% (0.08 0.02 0.02) = 0.336% QG2 ILE 101 - HA LYS+ 108 11.80 +/- 1.69 1.344% * 0.5757% (0.10 0.02 0.02) = 0.310% HG3 LYS+ 66 - HA GLU- 109 12.49 +/- 1.37 0.847% * 0.8511% (0.15 0.02 0.02) = 0.289% QG2 ILE 48 - HA ASN 76 15.35 +/- 1.30 0.219% * 3.1995% (0.58 0.02 0.02) = 0.280% HG3 LYS+ 44 - HA GLU- 18 13.15 +/- 1.53 0.804% * 0.7953% (0.14 0.02 0.02) = 0.256% HG3 LYS+ 44 - HA ASN 76 13.20 +/- 1.75 0.625% * 0.9871% (0.18 0.02 0.02) = 0.247% QD1 ILE 68 - HA GLU- 18 16.37 +/- 0.44 0.144% * 3.9830% (0.72 0.02 0.02) = 0.230% QG2 ILE 48 - HA GLU- 18 15.58 +/- 0.59 0.198% * 2.5779% (0.47 0.02 0.02) = 0.205% HG3 LYS+ 66 - HA GLU- 107 15.69 +/- 1.88 0.315% * 1.3161% (0.24 0.02 0.02) = 0.166% QG2 ILE 48 - HA ASN 119 18.85 +/- 2.44 0.098% * 3.2756% (0.59 0.02 0.02) = 0.128% QG2 ILE 101 - HA ASN 76 16.68 +/- 0.85 0.128% * 2.3822% (0.43 0.02 0.02) = 0.123% HG3 LYS+ 66 - HA GLU- 18 20.16 +/- 1.37 0.049% * 3.6040% (0.65 0.02 0.02) = 0.070% HG3 LYS+ 66 - HA ARG+ 84 15.38 +/- 1.03 0.217% * 0.7974% (0.14 0.02 0.02) = 0.069% HG LEU 74 - HA GLU- 18 18.86 +/- 1.29 0.066% * 2.5997% (0.47 0.02 0.02) = 0.068% QG2 ILE 101 - HA ASN 119 19.39 +/- 2.02 0.067% * 2.4389% (0.44 0.02 0.02) = 0.065% QG2 THR 96 - HA ARG+ 84 12.44 +/- 1.21 0.821% * 0.1760% (0.03 0.02 0.02) = 0.058% HG LEU 74 - HA GLU- 109 15.87 +/- 1.78 0.235% * 0.6139% (0.11 0.02 0.02) = 0.058% QG2 ILE 101 - HA GLU- 18 18.55 +/- 0.31 0.066% * 1.9194% (0.35 0.02 0.02) = 0.051% QG1 VAL 40 - HA GLU- 10 18.33 +/- 1.96 0.092% * 1.2323% (0.22 0.02 0.02) = 0.046% HG LEU 74 - HA LYS+ 108 16.89 +/- 1.59 0.132% * 0.7797% (0.14 0.02 0.02) = 0.041% QG2 THR 96 - HA ASN 76 17.47 +/- 1.18 0.098% * 0.9871% (0.18 0.02 0.02) = 0.039% HG3 LYS+ 44 - HA ASN 119 18.48 +/- 2.20 0.084% * 1.0105% (0.18 0.02 0.02) = 0.034% QG1 VAL 40 - HA LYS+ 108 18.97 +/- 1.78 0.067% * 1.1814% (0.21 0.02 0.02) = 0.032% QG1 VAL 40 - HA GLU- 109 18.60 +/- 1.40 0.073% * 0.9302% (0.17 0.02 0.02) = 0.027% QG2 ILE 48 - HA LYS+ 108 18.46 +/- 1.65 0.080% * 0.7732% (0.14 0.02 0.02) = 0.025% QG2 ILE 48 - HA GLU- 107 19.29 +/- 1.37 0.060% * 0.9414% (0.17 0.02 0.02) = 0.023% QG1 VAL 40 - HA GLU- 107 21.31 +/- 1.62 0.034% * 1.4384% (0.26 0.02 0.02) = 0.020% QG2 ILE 48 - HA GLU- 109 18.79 +/- 1.75 0.079% * 0.6088% (0.11 0.02 0.02) = 0.019% HG3 LYS+ 44 - HA ARG+ 84 15.26 +/- 1.43 0.255% * 0.1760% (0.03 0.02 0.02) = 0.018% HG LEU 74 - HA GLU- 107 20.55 +/- 1.54 0.041% * 0.9493% (0.17 0.02 0.02) = 0.016% QG2 THR 96 - HA GLU- 10 16.56 +/- 1.50 0.150% * 0.2488% (0.04 0.02 0.02) = 0.015% QG2 ILE 48 - HA ARG+ 84 19.41 +/- 1.06 0.054% * 0.5704% (0.10 0.02 0.02) = 0.012% QG2 THR 96 - HA ASN 119 21.31 +/- 1.58 0.030% * 1.0105% (0.18 0.02 0.02) = 0.012% QG2 ILE 101 - HA ARG+ 84 19.99 +/- 0.93 0.043% * 0.4247% (0.08 0.02 0.02) = 0.007% QG2 THR 96 - HA LYS+ 108 19.54 +/- 2.74 0.070% * 0.2385% (0.04 0.02 0.02) = 0.007% QD1 ILE 68 - HA GLU- 10 24.41 +/- 1.26 0.013% * 1.2461% (0.22 0.02 0.02) = 0.006% QG2 THR 96 - HA GLU- 109 18.97 +/- 2.58 0.086% * 0.1878% (0.03 0.02 0.02) = 0.006% HG3 LYS+ 44 - HA LYS+ 108 20.15 +/- 2.17 0.046% * 0.2385% (0.04 0.02 0.02) = 0.004% HG3 LYS+ 44 - HA GLU- 109 19.98 +/- 2.02 0.050% * 0.1878% (0.03 0.02 0.02) = 0.004% QG2 THR 96 - HA GLU- 107 21.77 +/- 2.59 0.032% * 0.2904% (0.05 0.02 0.02) = 0.004% QG2 ILE 48 - HA GLU- 10 25.11 +/- 0.93 0.011% * 0.8065% (0.15 0.02 0.02) = 0.004% HG3 LYS+ 44 - HA GLU- 107 22.41 +/- 1.87 0.024% * 0.2904% (0.05 0.02 0.02) = 0.003% HG LEU 74 - HA GLU- 10 26.96 +/- 1.95 0.007% * 0.8133% (0.15 0.02 0.02) = 0.002% HG3 LYS+ 66 - HA GLU- 10 30.75 +/- 1.18 0.003% * 1.1275% (0.20 0.02 0.02) = 0.002% HG3 LYS+ 44 - HA GLU- 10 24.45 +/- 2.20 0.015% * 0.2488% (0.04 0.02 0.02) = 0.002% QG2 ILE 101 - HA GLU- 10 28.10 +/- 1.02 0.005% * 0.6005% (0.11 0.02 0.02) = 0.001% Peak unassigned. Peak 1097 (0.73, 3.93, 56.31 ppm): 8 chemical-shift based assignments, quality = 0.618, support = 5.19, residual support = 123.6: O HG LEU 74 - HA LEU 74 3.26 +/- 0.47 91.804% * 97.5860% (0.62 5.19 123.71) = 99.951% kept QD1 ILE 68 - HA LEU 74 5.19 +/- 0.47 7.564% * 0.5464% (0.90 0.02 7.52) = 0.046% HG3 LYS+ 66 - HA LEU 74 8.56 +/- 0.63 0.405% * 0.4751% (0.78 0.02 0.02) = 0.002% QG1 VAL 40 - HA LEU 74 9.94 +/- 0.76 0.173% * 0.5428% (0.89 0.02 0.02) = 0.001% QG2 ILE 101 - HA LEU 74 15.72 +/- 0.47 0.009% * 0.2741% (0.45 0.02 0.02) = 0.000% QG2 ILE 48 - HA LEU 74 16.92 +/- 1.05 0.006% * 0.3577% (0.59 0.02 0.02) = 0.000% QG2 THR 96 - HA LEU 74 14.60 +/- 1.22 0.017% * 0.1219% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 44 - HA LEU 74 13.87 +/- 0.77 0.021% * 0.0959% (0.16 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1101 (1.85, 4.36, 56.28 ppm): 18 chemical-shift based assignments, quality = 0.602, support = 4.3, residual support = 44.6: O T HB3 LYS+ 60 - HA LYS+ 60 2.70 +/- 0.17 98.681% * 95.9019% (0.60 4.30 44.64) = 99.996% kept T HB2 PRO 59 - HA LYS+ 60 5.81 +/- 0.24 1.127% * 0.2990% (0.40 0.02 11.07) = 0.004% T HB2 LYS+ 66 - HA LYS+ 60 9.73 +/- 1.71 0.117% * 0.4372% (0.59 0.02 0.02) = 0.001% T HB2 PRO 104 - HA LYS+ 60 12.04 +/- 2.34 0.026% * 0.4267% (0.58 0.02 0.02) = 0.000% T HB3 LYS+ 60 - HA TRP 51 13.01 +/- 1.41 0.019% * 0.3175% (0.43 0.02 0.02) = 0.000% T HB2 PRO 59 - HA TRP 51 12.21 +/- 0.78 0.012% * 0.2128% (0.29 0.02 0.96) = 0.000% HB VAL 94 - HA TRP 51 14.44 +/- 0.66 0.005% * 0.2389% (0.32 0.02 0.02) = 0.000% T HB2 LYS+ 66 - HA TRP 51 16.99 +/- 0.91 0.002% * 0.3112% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA LYS+ 60 16.97 +/- 3.45 0.004% * 0.0915% (0.12 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 60 15.51 +/- 1.82 0.005% * 0.0783% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA LYS+ 60 20.88 +/- 1.74 0.001% * 0.4372% (0.59 0.02 0.02) = 0.000% T HB2 PRO 104 - HA TRP 51 21.08 +/- 0.93 0.000% * 0.3037% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 60 21.18 +/- 4.83 0.001% * 0.1029% (0.14 0.02 0.02) = 0.000% HB VAL 94 - HA LYS+ 60 23.22 +/- 1.38 0.000% * 0.3356% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA TRP 51 24.53 +/- 0.92 0.000% * 0.3112% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA TRP 51 25.50 +/- 3.42 0.000% * 0.0651% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - HA TRP 51 22.88 +/- 0.90 0.000% * 0.0557% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA TRP 51 31.74 +/- 4.23 0.000% * 0.0733% (0.10 0.02 0.02) = 0.000% Distance limit 4.12 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 = 4.78, residual support = 88.3: HN ILE 19 - QD1 ILE 19 3.01 +/- 0.44 96.990% * 99.1412% (0.99 4.78 88.31) = 99.994% kept HN LEU 17 - QD1 ILE 19 6.29 +/- 0.49 1.221% * 0.2691% (0.64 0.02 0.15) = 0.003% HN MET 97 - QD1 ILE 19 7.58 +/- 0.31 0.583% * 0.3474% (0.83 0.02 1.49) = 0.002% HN THR 96 - QD1 ILE 19 7.71 +/- 0.26 0.450% * 0.0823% (0.20 0.02 0.02) = 0.000% HN PHE 21 - QD1 ILE 19 7.50 +/- 0.30 0.608% * 0.0563% (0.13 0.02 3.56) = 0.000% HN ARG+ 22 - QD1 ILE 19 9.50 +/- 0.24 0.147% * 0.1037% (0.25 0.02 0.02) = 0.000% Distance limit 5.38 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 = 6.07, residual support = 111.6: HN ILE 68 - QD1 ILE 68 3.31 +/- 0.57 99.996% * 99.8513% (0.41 6.07 111.60) = 100.000% kept HN ASP- 36 - QD1 ILE 68 19.08 +/- 0.70 0.004% * 0.1487% (0.19 0.02 0.02) = 0.000% Distance limit 5.27 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 = 6.12, residual support = 40.3: QD PHE 34 - QD1 ILE 19 2.47 +/- 0.55 84.915% * 97.7441% (0.56 6.13 40.32) = 99.902% kept QE PHE 34 - QD1 ILE 19 3.60 +/- 0.70 13.229% * 0.5435% (0.95 0.02 40.32) = 0.087% HZ PHE 34 - QD1 ILE 19 5.20 +/- 0.64 1.742% * 0.5435% (0.95 0.02 40.32) = 0.011% HN VAL 47 - QD1 ILE 19 9.09 +/- 0.58 0.059% * 0.2741% (0.48 0.02 0.02) = 0.000% HN ARG+ 84 - QD1 ILE 19 10.57 +/- 1.09 0.047% * 0.2525% (0.44 0.02 0.02) = 0.000% HZ2 TRP 51 - QD1 ILE 19 13.44 +/- 0.52 0.006% * 0.5435% (0.95 0.02 0.02) = 0.000% HE22 GLN 102 - QD1 ILE 19 17.05 +/- 1.27 0.001% * 0.0986% (0.17 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1110 (4.99, 0.73, 14.26 ppm): 5 chemical-shift based assignments, quality = 0.44, support = 4.52, residual support = 111.6: HA ILE 68 - QD1 ILE 68 2.07 +/- 0.26 99.641% * 98.5094% (0.44 4.52 111.60) = 99.998% kept HA SER 69 - QD1 ILE 68 5.59 +/- 0.18 0.301% * 0.5649% (0.57 0.02 8.78) = 0.002% HA MET 97 - QD1 ILE 68 7.75 +/- 0.42 0.057% * 0.3227% (0.33 0.02 0.02) = 0.000% HA PRO 31 - QD1 ILE 68 15.79 +/- 0.60 0.001% * 0.4761% (0.48 0.02 0.02) = 0.000% HA ALA 33 - QD1 ILE 68 18.34 +/- 0.53 0.000% * 0.1269% (0.13 0.02 0.02) = 0.000% Distance limit 5.06 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 = 5.7, residual support = 88.3: HA ILE 19 - QD1 ILE 19 3.55 +/- 0.22 98.769% * 99.7742% (0.98 5.70 88.31) = 99.999% kept HA THR 96 - QD1 ILE 19 7.71 +/- 0.32 1.003% * 0.0618% (0.17 0.02 0.02) = 0.001% HA ILE 19 - QD1 ILE 68 12.93 +/- 0.43 0.045% * 0.0203% (0.06 0.02 0.02) = 0.000% HA ASP- 115 - QD1 ILE 68 12.93 +/- 1.55 0.063% * 0.0077% (0.02 0.02 0.02) = 0.000% HA THR 96 - QD1 ILE 68 11.02 +/- 0.40 0.119% * 0.0036% (0.01 0.02 0.02) = 0.000% HA ASP- 115 - QD1 ILE 19 22.52 +/- 2.02 0.002% * 0.1325% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1112 (4.18, 0.73, 14.30 ppm): 6 chemical-shift based assignments, quality = 0.437, support = 2.97, residual support = 16.8: T HA VAL 73 - QD1 ILE 68 2.19 +/- 0.53 99.973% * 98.2399% (0.44 2.97 16.81) = 100.000% kept T HB3 SER 49 - QD1 ILE 68 16.27 +/- 1.40 0.004% * 0.6084% (0.40 0.02 0.02) = 0.000% T HA VAL 105 - QD1 ILE 68 14.86 +/- 1.15 0.004% * 0.4316% (0.29 0.02 0.02) = 0.000% T HA VAL 87 - QD1 ILE 68 14.23 +/- 1.09 0.009% * 0.1855% (0.12 0.02 0.02) = 0.000% HB THR 106 - QD1 ILE 68 15.67 +/- 1.32 0.003% * 0.4316% (0.29 0.02 0.02) = 0.000% HA ASP- 82 - QD1 ILE 68 12.69 +/- 0.59 0.006% * 0.1029% (0.07 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1113 (2.88, 0.73, 14.31 ppm): 3 chemical-shift based assignments, quality = 0.274, support = 0.0178, residual support = 0.0178: HA1 GLY 58 - QD1 ILE 68 13.45 +/- 1.08 66.847% * 67.4210% (0.31 0.02 0.02) = 89.149% kept HB3 ASN 57 - QD1 ILE 68 16.67 +/- 1.27 18.685% * 18.3062% (0.08 0.02 0.02) = 6.766% HE3 LYS+ 81 - QD1 ILE 68 17.67 +/- 0.80 14.468% * 14.2727% (0.07 0.02 0.02) = 4.085% Distance limit 5.36 A violated in 20 structures by 8.09 A, eliminated. Peak unassigned. Peak 1114 (1.67, 0.69, 14.35 ppm): 9 chemical-shift based assignments, quality = 0.642, support = 5.23, residual support = 88.3: O T HG13 ILE 19 - QD1 ILE 19 2.15 +/- 0.01 99.803% * 96.1887% (0.64 5.23 88.31) = 99.999% kept HB3 MET 97 - QD1 ILE 19 6.26 +/- 0.35 0.174% * 0.5381% (0.94 0.02 1.49) = 0.001% HB3 LYS+ 81 - QD1 ILE 19 10.98 +/- 1.07 0.007% * 0.5676% (0.99 0.02 0.02) = 0.000% HG3 ARG+ 84 - QD1 ILE 19 11.27 +/- 1.36 0.007% * 0.5689% (0.99 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD1 ILE 19 11.05 +/- 0.37 0.006% * 0.1756% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 66 - QD1 ILE 19 13.73 +/- 0.72 0.002% * 0.4752% (0.83 0.02 0.02) = 0.000% HB ILE 100 - QD1 ILE 19 14.68 +/- 0.52 0.001% * 0.4935% (0.86 0.02 0.02) = 0.000% T HD3 LYS+ 55 - QD1 ILE 19 21.10 +/- 1.27 0.000% * 0.4348% (0.76 0.02 0.02) = 0.000% HB3 MET 126 - QD1 ILE 19 24.99 +/- 4.43 0.000% * 0.5576% (0.97 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1118 (0.91, 0.73, 14.31 ppm): 14 chemical-shift based assignments, quality = 0.314, support = 4.51, residual support = 111.6: O HG12 ILE 68 - QD1 ILE 68 2.14 +/- 0.01 96.491% * 95.7147% (0.31 4.51 111.60) = 99.983% kept QD1 LEU 67 - QD1 ILE 68 3.79 +/- 0.19 3.287% * 0.4467% (0.33 0.02 28.71) = 0.016% HG3 LYS+ 110 - QD1 ILE 68 8.03 +/- 1.86 0.079% * 0.4680% (0.35 0.02 0.02) = 0.000% QG1 VAL 47 - QD1 ILE 68 7.84 +/- 0.88 0.050% * 0.4015% (0.30 0.02 0.02) = 0.000% QG2 VAL 40 - QD1 ILE 68 7.84 +/- 0.66 0.046% * 0.3545% (0.26 0.02 0.02) = 0.000% QG2 VAL 80 - QD1 ILE 68 10.77 +/- 1.10 0.007% * 0.5242% (0.39 0.02 0.02) = 0.000% HB2 ARG+ 84 - QD1 ILE 68 9.94 +/- 0.80 0.011% * 0.2845% (0.21 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 ILE 68 10.97 +/- 0.79 0.006% * 0.3545% (0.26 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 ILE 68 11.32 +/- 1.00 0.005% * 0.2194% (0.16 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 ILE 68 11.91 +/- 1.14 0.004% * 0.2620% (0.19 0.02 0.02) = 0.000% QG1 VAL 80 - QD1 ILE 68 10.99 +/- 0.66 0.006% * 0.1625% (0.12 0.02 0.02) = 0.000% QD1 LEU 17 - QD1 ILE 68 13.13 +/- 0.48 0.002% * 0.2403% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD1 ILE 68 15.91 +/- 1.98 0.001% * 0.4882% (0.36 0.02 0.02) = 0.000% QG2 VAL 62 - QD1 ILE 68 11.34 +/- 0.76 0.005% * 0.0791% (0.06 0.02 0.02) = 0.000% Distance limit 3.33 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 = 5.86, residual support = 88.3: T QG2 ILE 19 - QD1 ILE 19 2.81 +/- 0.33 100.000% *100.0000% (0.96 5.86 88.31) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1126 (8.78, 0.39, 14.01 ppm): 4 chemical-shift based assignments, quality = 0.241, support = 4.06, residual support = 16.1: HN VAL 62 - QD1 ILE 48 2.25 +/- 0.51 99.989% * 95.5151% (0.24 4.06 16.15) = 100.000% kept HN SER 69 - QD1 ILE 48 14.46 +/- 1.43 0.005% * 1.8232% (0.93 0.02 0.02) = 0.000% HN THR 95 - QD1 ILE 48 15.03 +/- 0.69 0.003% * 1.8850% (0.96 0.02 0.02) = 0.000% HN PHE 34 - QD1 ILE 48 14.82 +/- 0.84 0.003% * 0.7767% (0.40 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1127 (8.44, 4.27, 55.48 ppm): 7 chemical-shift based assignments, quality = 0.202, support = 1.0, residual support = 1.0: HN GLY 92 - HA LEU 90 3.43 +/- 0.13 99.785% * 74.1411% (0.20 1.00 1.00) = 99.991% kept HN HIS+ 14 - HA LEU 90 9.67 +/- 0.56 0.211% * 2.9860% (0.41 0.02 0.02) = 0.009% HN LEU 74 - HA LEU 90 22.16 +/- 1.01 0.002% * 6.1483% (0.84 0.02 0.02) = 0.000% HN GLU- 75 - HA LEU 90 22.09 +/- 1.31 0.002% * 4.5750% (0.62 0.02 0.02) = 0.000% HN ARG+ 53 - HA LEU 90 24.66 +/- 0.97 0.001% * 4.8364% (0.66 0.02 0.02) = 0.000% HN CYS 123 - HA LEU 90 28.10 +/- 2.66 0.000% * 4.5750% (0.62 0.02 0.02) = 0.000% HN GLU- 107 - HA LEU 90 36.49 +/- 1.60 0.000% * 2.7381% (0.37 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1128 (8.29, 4.29, 55.60 ppm): 5 chemical-shift based assignments, quality = 0.597, support = 3.63, residual support = 16.0: O HN ALA 91 - HA LEU 90 2.18 +/- 0.01 99.062% * 98.6526% (0.60 3.63 15.96) = 99.997% kept HN ASN 89 - HA LEU 90 5.09 +/- 0.44 0.734% * 0.4052% (0.45 0.02 7.72) = 0.003% HN GLN 16 - HA LEU 90 6.28 +/- 0.56 0.204% * 0.1240% (0.14 0.02 0.02) = 0.000% HN ASP- 28 - HA LEU 90 20.48 +/- 1.01 0.000% * 0.6045% (0.66 0.02 0.02) = 0.000% HN VAL 99 - HA LEU 90 19.15 +/- 1.11 0.000% * 0.2137% (0.23 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.301, support = 2.42, residual support = 10.0: HN THR 61 - QD1 ILE 48 4.11 +/- 0.43 60.325% * 97.7671% (0.31 2.46 10.16) = 98.520% kept HN GLU- 64 - QD1 ILE 48 4.49 +/- 0.73 39.675% * 2.2329% (0.86 0.02 0.02) = 1.480% Distance limit 5.10 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 = 6.6, residual support = 174.6: HN ILE 48 - QD1 ILE 48 3.22 +/- 0.65 92.191% * 98.6102% (0.66 6.60 174.67) = 99.973% kept HN VAL 47 - QD1 ILE 48 5.00 +/- 0.73 6.585% * 0.3482% (0.77 0.02 21.74) = 0.025% HZ2 TRP 51 - QD1 ILE 48 7.59 +/- 0.91 0.838% * 0.1209% (0.27 0.02 0.02) = 0.001% QD PHE 34 - QD1 ILE 48 10.91 +/- 0.76 0.101% * 0.3157% (0.70 0.02 0.02) = 0.000% QE PHE 34 - QD1 ILE 48 10.01 +/- 0.82 0.169% * 0.1209% (0.27 0.02 0.02) = 0.000% HZ PHE 34 - QD1 ILE 48 10.87 +/- 0.92 0.104% * 0.1209% (0.27 0.02 0.02) = 0.000% HN ARG+ 84 - QD1 ILE 48 15.25 +/- 1.29 0.013% * 0.3632% (0.81 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1131 (6.37, 4.29, 14.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (4.71, 0.39, 14.05 ppm): 6 chemical-shift based assignments, quality = 0.932, support = 2.97, residual support = 10.2: HA THR 61 - QD1 ILE 48 2.30 +/- 0.55 99.838% * 97.1232% (0.93 2.97 10.16) = 99.999% kept HA THR 39 - QD1 ILE 48 10.11 +/- 0.81 0.069% * 0.6417% (0.92 0.02 0.02) = 0.000% HA VAL 99 - QD1 ILE 48 9.82 +/- 1.11 0.068% * 0.6193% (0.88 0.02 0.02) = 0.000% HA LYS+ 20 - QD1 ILE 48 11.87 +/- 0.74 0.019% * 0.4497% (0.64 0.02 0.02) = 0.000% HA2 GLY 30 - QD1 ILE 48 14.50 +/- 0.65 0.005% * 0.6193% (0.88 0.02 0.02) = 0.000% HA GLN 16 - QD1 ILE 48 20.98 +/- 0.72 0.001% * 0.5468% (0.78 0.02 0.02) = 0.000% Distance limit 4.91 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 = 3.61, residual support = 16.5: T HA GLU- 45 - QD1 ILE 48 3.07 +/- 0.67 99.699% * 96.3521% (0.94 3.61 16.49) = 99.999% kept HB3 SER 77 - QD1 ILE 48 10.20 +/- 1.60 0.203% * 0.4781% (0.84 0.02 0.02) = 0.001% HA2 GLY 114 - QD1 ILE 48 15.05 +/- 2.96 0.026% * 0.4781% (0.84 0.02 0.02) = 0.000% HD2 PRO 116 - QD1 ILE 48 15.81 +/- 3.22 0.017% * 0.3871% (0.68 0.02 0.02) = 0.000% HD3 PRO 35 - QD1 ILE 48 14.28 +/- 0.99 0.015% * 0.4269% (0.75 0.02 0.02) = 0.000% HB3 SER 27 - QD1 ILE 48 15.78 +/- 1.20 0.010% * 0.5319% (0.94 0.02 0.02) = 0.000% HB2 SER 85 - QD1 ILE 48 17.28 +/- 1.50 0.006% * 0.4624% (0.82 0.02 0.02) = 0.000% HD2 PRO 86 - QD1 ILE 48 16.76 +/- 1.71 0.007% * 0.3449% (0.61 0.02 0.02) = 0.000% HB3 SER 88 - QD1 ILE 48 20.18 +/- 2.05 0.003% * 0.4453% (0.78 0.02 0.02) = 0.000% HA LYS+ 117 - QD1 ILE 48 16.78 +/- 3.78 0.014% * 0.0934% (0.16 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.529, support = 3.91, residual support = 108.3: T HA ILE 48 - QD1 ILE 48 2.71 +/- 0.72 46.326% * 65.0826% (0.85 6.31 174.67) = 61.973% kept T HA VAL 62 - QD1 ILE 48 2.45 +/- 0.76 53.603% * 34.5128% (0.94 3.03 16.15) = 38.026% T HA VAL 40 - QD1 ILE 48 8.04 +/- 0.89 0.064% * 0.1487% (0.62 0.02 0.02) = 0.000% HA VAL 80 - QD1 ILE 48 12.34 +/- 0.86 0.005% * 0.1394% (0.58 0.02 0.02) = 0.000% HD3 PRO 31 - QD1 ILE 48 15.57 +/- 0.55 0.001% * 0.0709% (0.29 0.02 0.02) = 0.000% HA1 GLY 71 - QD1 ILE 48 16.83 +/- 1.65 0.001% * 0.0455% (0.19 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.45, 4.23, 55.31 ppm): 4 chemical-shift based assignments, quality = 0.659, support = 2.1, residual support = 9.98: T HG3 GLU- 45 - HA ALA 42 3.03 +/- 0.72 99.940% * 97.9663% (0.66 2.10 9.98) = 100.000% kept HB3 PRO 35 - HA ALA 42 12.74 +/- 0.94 0.038% * 0.5991% (0.42 0.02 0.02) = 0.000% HA1 GLY 58 - HA ALA 42 14.44 +/- 1.18 0.019% * 0.8896% (0.63 0.02 0.02) = 0.000% HG2 PRO 112 - HA ALA 42 19.91 +/- 1.17 0.003% * 0.5450% (0.38 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1148 (2.22, 4.23, 55.31 ppm): 18 chemical-shift based assignments, quality = 0.55, support = 0.0156, residual support = 0.0156: HB2 GLU- 50 - HA ALA 42 8.03 +/- 0.72 73.662% * 7.2214% (0.70 0.02 0.02) = 78.090% kept HB3 PRO 35 - HA ALA 42 12.74 +/- 0.94 5.066% * 6.5050% (0.63 0.02 0.02) = 4.838% HG3 MET 97 - HA ALA 42 13.09 +/- 0.84 4.609% * 6.5342% (0.64 0.02 0.02) = 4.421% HG3 GLU- 64 - HA ALA 42 12.85 +/- 1.03 5.566% * 4.1891% (0.41 0.02 0.02) = 3.423% HG2 GLU- 64 - HA ALA 42 13.74 +/- 0.91 3.331% * 6.6945% (0.65 0.02 0.02) = 3.273% HG3 GLU- 18 - HA ALA 42 15.58 +/- 0.65 1.414% * 7.5495% (0.74 0.02 0.02) = 1.567% HA1 GLY 58 - HA ALA 42 14.44 +/- 1.18 2.292% * 3.0422% (0.30 0.02 0.02) = 1.024% HB3 PRO 52 - HA ALA 42 17.11 +/- 0.85 0.781% * 7.6679% (0.75 0.02 0.02) = 0.879% HG3 GLN 102 - HA ALA 42 18.64 +/- 1.35 0.520% * 7.8054% (0.76 0.02 0.02) = 0.596% HG3 GLU- 56 - HA ALA 42 18.37 +/- 2.43 0.634% * 5.0606% (0.49 0.02 0.02) = 0.471% HG2 GLU- 56 - HA ALA 42 18.03 +/- 2.20 0.726% * 4.1157% (0.40 0.02 0.02) = 0.439% HG2 PRO 112 - HA ALA 42 19.91 +/- 1.17 0.351% * 7.8212% (0.76 0.02 0.02) = 0.403% HG3 GLN 16 - HA ALA 42 20.18 +/- 1.52 0.361% * 3.5072% (0.34 0.02 0.02) = 0.186% HB3 ASN 15 - HA ALA 42 20.08 +/- 0.74 0.312% * 3.2160% (0.31 0.02 0.02) = 0.147% HG3 GLU- 10 - HA ALA 42 24.36 +/- 2.78 0.126% * 4.4289% (0.43 0.02 0.02) = 0.082% HG3 GLU- 109 - HA ALA 42 27.07 +/- 2.50 0.064% * 7.7536% (0.76 0.02 0.02) = 0.072% HG3 MET 126 - HA ALA 42 30.64 +/- 5.72 0.087% * 5.6805% (0.55 0.02 0.02) = 0.072% HG2 MET 126 - HA ALA 42 30.63 +/- 5.72 0.100% * 1.2070% (0.12 0.02 0.02) = 0.018% Distance limit 5.43 A violated in 20 structures by 2.60 A, eliminated. Peak unassigned. Peak 1149 (2.05, 0.39, 14.06 ppm): 16 chemical-shift based assignments, quality = 0.325, support = 3.02, residual support = 16.1: HB VAL 62 - QD1 ILE 48 3.61 +/- 0.47 70.151% * 88.3263% (0.33 3.03 16.15) = 99.570% kept HB2 GLU- 45 - QD1 ILE 48 5.42 +/- 0.61 7.541% * 1.6755% (0.94 0.02 16.49) = 0.203% HB3 GLU- 45 - QD1 ILE 48 5.31 +/- 0.60 8.393% * 0.8320% (0.47 0.02 16.49) = 0.112% HG3 GLU- 64 - QD1 ILE 48 5.31 +/- 0.64 11.556% * 0.5428% (0.30 0.02 0.02) = 0.101% HA1 GLY 58 - QD1 ILE 48 7.18 +/- 1.02 1.843% * 0.2455% (0.14 0.02 0.02) = 0.007% HB3 GLU- 75 - QD1 ILE 48 11.37 +/- 1.41 0.117% * 1.1889% (0.67 0.02 0.02) = 0.002% HB3 GLU- 54 - QD1 ILE 48 10.82 +/- 1.21 0.149% * 0.7663% (0.43 0.02 0.02) = 0.002% HB ILE 101 - QD1 ILE 48 11.42 +/- 1.33 0.120% * 0.4262% (0.24 0.02 0.02) = 0.001% HG2 PRO 112 - QD1 ILE 48 13.65 +/- 1.47 0.036% * 1.1612% (0.65 0.02 0.02) = 0.001% HB3 LYS+ 110 - QD1 ILE 48 16.70 +/- 2.16 0.012% * 1.3687% (0.77 0.02 0.02) = 0.000% HG3 PRO 86 - QD1 ILE 48 17.09 +/- 1.79 0.008% * 1.6496% (0.92 0.02 0.02) = 0.000% HB3 PRO 31 - QD1 ILE 48 13.78 +/- 0.88 0.026% * 0.4753% (0.27 0.02 0.02) = 0.000% HG2 PRO 116 - QD1 ILE 48 15.81 +/- 3.84 0.032% * 0.2313% (0.13 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 ILE 48 16.29 +/- 0.99 0.009% * 0.2637% (0.15 0.02 0.02) = 0.000% HB3 GLU- 107 - QD1 ILE 48 17.61 +/- 1.70 0.007% * 0.2637% (0.15 0.02 0.02) = 0.000% HB3 GLU- 10 - QD1 ILE 48 24.91 +/- 1.66 0.001% * 0.5831% (0.33 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1150 (1.96, 4.28, 55.61 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 0.0103, residual support = 0.0103: HB VAL 13 - HA LEU 90 10.04 +/- 0.99 27.857% * 13.2097% (0.65 0.02 0.02) = 51.447% kept HB2 GLU- 10 - HA LEU 90 8.82 +/- 1.98 60.118% * 3.6810% (0.18 0.02 0.02) = 30.939% HG3 PRO 31 - HA LEU 90 12.08 +/- 0.82 11.505% * 10.6010% (0.52 0.02 0.02) = 17.051% T HB VAL 73 - HA LEU 90 25.34 +/- 1.01 0.123% * 9.0940% (0.45 0.02 0.02) = 0.156% HB2 GLU- 75 - HA LEU 90 25.40 +/- 1.12 0.124% * 7.4953% (0.37 0.02 0.02) = 0.130% HG2 PRO 112 - HA LEU 90 25.94 +/- 1.16 0.111% * 5.5281% (0.27 0.02 0.02) = 0.086% HG3 PRO 116 - HA LEU 90 35.06 +/- 4.00 0.031% * 13.1219% (0.65 0.02 0.02) = 0.056% HB3 LYS+ 55 - HA LEU 90 31.37 +/- 0.95 0.033% * 10.1177% (0.50 0.02 0.02) = 0.046% HB3 GLU- 109 - HA LEU 90 33.28 +/- 2.32 0.023% * 13.1219% (0.65 0.02 0.02) = 0.043% HB2 PRO 116 - HA LEU 90 34.19 +/- 4.42 0.040% * 3.6810% (0.18 0.02 0.02) = 0.021% HG3 PRO 104 - HA LEU 90 35.86 +/- 1.76 0.017% * 8.0299% (0.40 0.02 0.02) = 0.019% HB2 LYS+ 108 - HA LEU 90 34.99 +/- 2.43 0.020% * 2.3186% (0.11 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 20 structures by 4.54 A, eliminated. Peak unassigned. Peak 1151 (1.74, 0.39, 14.04 ppm): 5 chemical-shift based assignments, quality = 0.969, support = 6.0, residual support = 174.7: O T HB ILE 48 - QD1 ILE 48 2.68 +/- 0.49 99.971% * 99.0645% (0.97 6.00 174.67) = 100.000% kept HB3 LEU 23 - QD1 ILE 48 11.98 +/- 0.79 0.023% * 0.3075% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 117 - QD1 ILE 48 17.89 +/- 3.33 0.003% * 0.2988% (0.88 0.02 0.02) = 0.000% HB2 LEU 17 - QD1 ILE 48 17.64 +/- 0.79 0.002% * 0.2155% (0.63 0.02 0.02) = 0.000% HB2 GLN 16 - QD1 ILE 48 20.52 +/- 0.77 0.001% * 0.1136% (0.33 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1152 (1.59, 4.29, 55.42 ppm): 9 chemical-shift based assignments, quality = 0.463, support = 0.0194, residual support = 0.0194: HG LEU 17 - HA LEU 90 4.99 +/- 0.71 97.555% * 11.9905% (0.48 0.02 0.02) = 97.084% kept T HB ILE 19 - HA LEU 90 10.41 +/- 0.78 1.369% * 12.9603% (0.52 0.02 0.02) = 1.472% HB3 LYS+ 32 - HA LEU 90 12.51 +/- 0.52 0.503% * 24.5790% (0.98 0.02 0.02) = 1.026% HD3 LYS+ 32 - HA LEU 90 14.87 +/- 0.56 0.178% * 15.9357% (0.63 0.02 0.02) = 0.236% HD3 LYS+ 81 - HA LEU 90 16.59 +/- 2.63 0.140% * 8.4028% (0.33 0.02 0.02) = 0.098% QB ALA 42 - HA LEU 90 14.45 +/- 0.70 0.198% * 3.8009% (0.15 0.02 0.02) = 0.063% HG12 ILE 29 - HA LEU 90 18.48 +/- 1.08 0.049% * 3.8009% (0.15 0.02 0.02) = 0.015% HD3 LYS+ 60 - HA LEU 90 27.30 +/- 2.56 0.005% * 10.1272% (0.40 0.02 0.02) = 0.004% HG2 LYS+ 110 - HA LEU 90 30.66 +/- 2.53 0.003% * 8.4028% (0.33 0.02 0.02) = 0.002% Distance limit 3.96 A violated in 20 structures by 1.03 A, eliminated. Peak unassigned. Peak 1153 (1.47, 0.39, 14.05 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 5.37, residual support = 174.6: O T HG13 ILE 48 - QD1 ILE 48 2.14 +/- 0.02 85.754% * 98.4490% (0.87 5.38 174.67) = 99.958% kept HB3 LYS+ 44 - QD1 ILE 48 3.41 +/- 0.99 13.683% * 0.2477% (0.59 0.02 0.02) = 0.040% HG3 LYS+ 60 - QD1 ILE 48 5.83 +/- 1.11 0.506% * 0.2966% (0.71 0.02 0.02) = 0.002% HG2 PRO 59 - QD1 ILE 48 8.20 +/- 1.12 0.041% * 0.2966% (0.71 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 48 9.70 +/- 1.41 0.015% * 0.4075% (0.97 0.02 0.02) = 0.000% QB ALA 70 - QD1 ILE 48 15.62 +/- 1.13 0.001% * 0.2312% (0.55 0.02 0.02) = 0.000% HG LEU 90 - QD1 ILE 48 21.02 +/- 1.96 0.000% * 0.0715% (0.17 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.14, 0.40, 14.02 ppm): 7 chemical-shift based assignments, quality = 0.29, support = 2.97, residual support = 10.1: QG2 THR 61 - QD1 ILE 48 3.98 +/- 0.43 91.280% * 93.3007% (0.29 2.97 10.16) = 99.922% kept HG3 PRO 59 - QD1 ILE 48 7.11 +/- 1.27 6.027% * 0.8358% (0.39 0.02 0.02) = 0.059% HB2 LEU 43 - QD1 ILE 48 7.96 +/- 0.84 2.292% * 0.4526% (0.21 0.02 0.02) = 0.012% HD3 LYS+ 111 - QD1 ILE 48 11.96 +/- 1.78 0.239% * 1.4762% (0.68 0.02 0.02) = 0.004% HG3 LYS+ 32 - QD1 ILE 48 13.80 +/- 0.87 0.065% * 1.6980% (0.79 0.02 0.02) = 0.001% QB ALA 33 - QD1 ILE 48 14.38 +/- 0.66 0.051% * 1.9231% (0.89 0.02 0.02) = 0.001% QG2 THR 106 - QD1 ILE 48 15.54 +/- 1.94 0.047% * 0.3137% (0.15 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.95, 0.40, 14.04 ppm): 10 chemical-shift based assignments, quality = 0.863, support = 4.78, residual support = 16.1: QG2 VAL 62 - QD1 ILE 48 2.01 +/- 0.45 99.869% * 97.5994% (0.86 4.78 16.15) = 99.999% kept QG2 VAL 99 - QD1 ILE 48 8.23 +/- 0.85 0.074% * 0.4342% (0.92 0.02 0.02) = 0.000% QG2 ILE 29 - QD1 ILE 48 8.90 +/- 0.51 0.030% * 0.4539% (0.96 0.02 0.02) = 0.000% QG2 VAL 73 - QD1 ILE 48 12.65 +/- 1.37 0.007% * 0.4449% (0.94 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 ILE 48 13.32 +/- 1.43 0.004% * 0.2474% (0.52 0.02 0.02) = 0.000% HG12 ILE 68 - QD1 ILE 48 12.83 +/- 1.73 0.009% * 0.1047% (0.22 0.02 0.02) = 0.000% QD1 LEU 17 - QD1 ILE 48 13.32 +/- 0.71 0.003% * 0.2289% (0.48 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 ILE 48 13.75 +/- 1.70 0.003% * 0.2109% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 84 - QD1 ILE 48 17.41 +/- 1.60 0.001% * 0.1934% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 ILE 48 17.56 +/- 2.43 0.001% * 0.0824% (0.17 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.372, support = 2.83, residual support = 14.5: T QD2 LEU 90 - HA LEU 90 2.92 +/- 0.47 63.264% * 90.6713% (0.37 2.84 14.54) = 99.714% kept QD1 LEU 90 - HA LEU 90 3.51 +/- 0.55 27.291% * 0.2984% (0.17 0.02 14.54) = 0.142% T QD2 LEU 17 - HA LEU 90 4.66 +/- 0.70 8.643% * 0.8294% (0.48 0.02 0.02) = 0.125% QG1 VAL 13 - HA LEU 90 7.54 +/- 0.65 0.283% * 1.6119% (0.94 0.02 0.02) = 0.008% T QG1 VAL 94 - HA LEU 90 7.70 +/- 0.77 0.303% * 1.2374% (0.72 0.02 0.02) = 0.007% QG2 VAL 13 - HA LEU 90 8.77 +/- 1.25 0.205% * 1.4781% (0.86 0.02 0.02) = 0.005% QD1 ILE 29 - HA LEU 90 16.26 +/- 1.09 0.003% * 1.6119% (0.94 0.02 0.02) = 0.000% QD2 LEU 67 - HA LEU 90 14.22 +/- 1.07 0.007% * 0.2984% (0.17 0.02 0.02) = 0.000% QG2 ILE 100 - HA LEU 90 21.62 +/- 0.99 0.000% * 0.2629% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA LEU 90 35.30 +/- 4.16 0.000% * 1.7002% (0.99 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1158 (0.71, 0.39, 14.05 ppm): 11 chemical-shift based assignments, quality = 0.806, support = 6.41, residual support = 174.7: QG2 ILE 48 - QD1 ILE 48 2.26 +/- 0.48 99.345% * 98.2160% (0.81 6.41 174.67) = 99.999% kept QG1 VAL 40 - QD1 ILE 48 7.25 +/- 1.37 0.412% * 0.2397% (0.63 0.02 0.02) = 0.001% QG2 ILE 101 - QD1 ILE 48 8.81 +/- 0.88 0.068% * 0.3187% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 ILE 48 8.64 +/- 1.36 0.088% * 0.1030% (0.27 0.02 0.02) = 0.000% QD1 ILE 68 - QD1 ILE 48 10.23 +/- 1.45 0.027% * 0.2248% (0.59 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 ILE 48 10.16 +/- 0.72 0.028% * 0.0733% (0.19 0.02 0.02) = 0.000% QG2 THR 96 - QD1 ILE 48 13.30 +/- 0.80 0.005% * 0.2967% (0.78 0.02 0.02) = 0.000% HG LEU 74 - QD1 ILE 48 14.08 +/- 1.28 0.004% * 0.3632% (0.95 0.02 0.02) = 0.000% QG2 ILE 68 - QD1 ILE 48 12.03 +/- 1.27 0.010% * 0.0572% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 48 12.29 +/- 1.09 0.009% * 0.0502% (0.13 0.02 0.02) = 0.000% QG2 VAL 94 - QD1 ILE 48 13.57 +/- 0.59 0.005% * 0.0572% (0.15 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1160 (0.39, 0.39, 14.04 ppm): 1 diagonal assignment: QD1 ILE 48 - QD1 ILE 48 (0.95) kept Peak 1163 (7.74, 4.23, 55.11 ppm): 5 chemical-shift based assignments, quality = 0.206, support = 3.25, residual support = 17.0: O HN ALA 42 - HA ALA 42 2.87 +/- 0.01 99.982% * 99.1288% (0.21 3.25 17.01) = 100.000% kept HN ALA 37 - HA ALA 42 12.36 +/- 0.60 0.016% * 0.2422% (0.08 0.02 0.02) = 0.000% HN VAL 13 - HA ALA 42 20.58 +/- 0.99 0.001% * 0.1437% (0.05 0.02 0.02) = 0.000% HN VAL 125 - HA ALA 42 26.27 +/- 4.24 0.000% * 0.2653% (0.09 0.02 0.02) = 0.000% HN SER 124 - HA ALA 42 25.94 +/- 3.07 0.000% * 0.2201% (0.07 0.02 0.02) = 0.000% Distance limit 5.27 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 = 5.4, residual support = 86.9: HA ILE 100 - QD1 ILE 100 2.45 +/- 0.46 99.693% * 98.2856% (0.98 5.40 86.88) = 99.999% kept HA GLN 102 - QD1 ILE 100 7.11 +/- 0.39 0.268% * 0.3642% (0.98 0.02 0.02) = 0.001% HA SER 77 - QD1 ILE 100 12.36 +/- 1.43 0.025% * 0.1379% (0.37 0.02 0.02) = 0.000% HA GLU- 50 - QD1 ILE 100 15.75 +/- 0.61 0.003% * 0.2080% (0.56 0.02 0.02) = 0.000% HA CYS 123 - QD1 ILE 100 14.76 +/- 1.19 0.004% * 0.1379% (0.37 0.02 0.02) = 0.000% HA LYS+ 32 - QD1 ILE 100 17.85 +/- 0.57 0.001% * 0.3187% (0.85 0.02 0.02) = 0.000% HA MET 118 - QD1 ILE 100 17.57 +/- 2.07 0.002% * 0.1379% (0.37 0.02 0.02) = 0.000% HA MET 126 - QD1 ILE 100 20.11 +/- 1.45 0.001% * 0.3601% (0.96 0.02 0.02) = 0.000% HB THR 79 - QD1 ILE 100 17.00 +/- 1.12 0.002% * 0.0497% (0.13 0.02 0.02) = 0.000% Distance limit 4.54 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 = 17.3: QG2 ILE 101 - QD1 ILE 100 6.41 +/- 0.35 94.736% * 11.6073% (0.14 0.02 21.11) = 82.177% kept QG2 ILE 48 - QD1 ILE 100 11.76 +/- 0.89 2.847% * 57.7915% (0.70 0.02 0.02) = 12.295% QG1 VAL 62 - QD1 ILE 100 12.73 +/- 1.53 2.417% * 30.6012% (0.37 0.02 0.02) = 5.528% Distance limit 3.46 A violated in 20 structures by 2.96 A, eliminated. Peak unassigned. Peak 1230 (9.51, 4.09, 53.22 ppm): 2 chemical-shift based assignments, quality = 0.495, support = 2.0, residual support = 14.5: O HN ALA 70 - HA ALA 70 2.22 +/- 0.01 100.000% * 98.3957% (0.49 2.00 14.52) = 100.000% kept HE1 TRP 51 - HA ALA 70 20.58 +/- 1.02 0.000% * 1.6043% (0.81 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1231 (8.49, 4.22, 53.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1232 (8.38, 4.09, 53.26 ppm): 3 chemical-shift based assignments, quality = 0.584, support = 2.74, residual support = 15.7: O HN GLY 71 - HA ALA 70 3.07 +/- 0.46 99.996% * 99.4434% (0.58 2.74 15.73) = 100.000% kept HN LYS+ 108 - HA ALA 70 20.43 +/- 2.57 0.002% * 0.3832% (0.31 0.02 0.02) = 0.000% HN ALA 103 - HA ALA 70 20.65 +/- 0.81 0.001% * 0.1733% (0.14 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1233 (6.07, 4.37, 53.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1235 (4.10, 4.09, 53.29 ppm): 1 diagonal assignment: HA ALA 70 - HA ALA 70 (0.91) kept Peak 1237 (1.49, 4.09, 53.26 ppm): 7 chemical-shift based assignments, quality = 0.89, support = 2.31, residual support = 14.5: O T QB ALA 70 - HA ALA 70 2.13 +/- 0.02 99.499% * 97.4231% (0.89 2.31 14.52) = 99.998% kept HB2 LYS+ 72 - HA ALA 70 5.78 +/- 0.73 0.329% * 0.3919% (0.41 0.02 2.12) = 0.001% HG3 LYS+ 72 - HA ALA 70 7.00 +/- 1.13 0.163% * 0.2982% (0.31 0.02 2.12) = 0.000% HB3 LEU 67 - HA ALA 70 10.29 +/- 0.60 0.008% * 0.3919% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 44 - HA ALA 70 18.17 +/- 1.53 0.000% * 0.8269% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ALA 70 20.43 +/- 3.85 0.000% * 0.4949% (0.52 0.02 0.02) = 0.000% HG13 ILE 48 - HA ALA 70 21.47 +/- 1.86 0.000% * 0.1730% (0.18 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1238 (1.37, 4.23, 53.10 ppm): 9 chemical-shift based assignments, quality = 0.381, support = 1.93, residual support = 5.98: O QB ALA 11 - HA ALA 11 2.12 +/- 0.01 99.969% * 94.3509% (0.38 1.93 5.98) = 100.000% kept HB3 LEU 17 - HA ALA 11 8.94 +/- 1.21 0.030% * 0.9012% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA ALA 11 17.38 +/- 1.01 0.000% * 0.9740% (0.38 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 11 17.46 +/- 1.53 0.000% * 0.6706% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 81 - HA ALA 11 20.36 +/- 2.99 0.000% * 0.8154% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA ALA 11 26.02 +/- 2.44 0.000% * 0.8468% (0.33 0.02 0.02) = 0.000% HG3 ARG+ 22 - HA ALA 11 25.62 +/- 1.62 0.000% * 0.8154% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA ALA 11 19.75 +/- 1.35 0.000% * 0.1506% (0.06 0.02 0.02) = 0.000% HG13 ILE 68 - HA ALA 11 29.54 +/- 1.43 0.000% * 0.4752% (0.19 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1239 (8.25, 4.24, 52.81 ppm): 9 chemical-shift based assignments, quality = 0.59, support = 1.31, residual support = 4.09: O HN GLU- 12 - HA ALA 11 2.52 +/- 0.26 99.387% * 90.2217% (0.59 1.31 4.10) = 99.990% kept HN GLN 16 - HA ALA 11 6.88 +/- 1.23 0.606% * 1.5229% (0.65 0.02 1.29) = 0.010% HN ASN 89 - HA ALA 11 13.22 +/- 1.69 0.007% * 0.5870% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA ALA 11 20.25 +/- 2.46 0.001% * 1.1535% (0.49 0.02 0.02) = 0.000% HN LEU 67 - HA ALA 11 27.97 +/- 1.40 0.000% * 1.1535% (0.49 0.02 0.02) = 0.000% HN SER 49 - HA ALA 11 27.69 +/- 1.22 0.000% * 0.6487% (0.28 0.02 0.02) = 0.000% HN GLY 58 - HA ALA 11 33.01 +/- 1.66 0.000% * 0.9257% (0.40 0.02 0.02) = 0.000% HN ASP- 115 - HA ALA 11 39.36 +/- 2.71 0.000% * 1.8850% (0.81 0.02 0.02) = 0.000% HN THR 106 - HA ALA 11 44.68 +/- 1.48 0.000% * 1.9018% (0.81 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1240 (4.32, 4.31, 52.81 ppm): 1 diagonal assignment: HA ALA 93 - HA ALA 93 (0.88) kept Peak 1241 (4.25, 4.24, 52.85 ppm): 1 diagonal assignment: HA ALA 11 - HA ALA 11 (0.86) kept Peak 1245 (4.08, 4.25, 53.15 ppm): 7 chemical-shift based assignments, quality = 0.161, support = 0.0177, residual support = 0.0177: HB THR 38 - HA ALA 11 15.00 +/- 1.81 90.143% * 11.2854% (0.18 0.02 0.02) = 88.451% kept T HA THR 24 - HA ALA 11 30.20 +/- 1.41 1.712% * 19.4521% (0.31 0.02 0.02) = 2.895% HA ALA 70 - HA ALA 11 26.43 +/- 1.38 3.824% * 8.3604% (0.13 0.02 0.02) = 2.780% HB3 SER 49 - HA ALA 11 30.07 +/- 1.31 1.471% * 17.5629% (0.28 0.02 0.02) = 2.247% HB2 SER 49 - HA ALA 11 31.00 +/- 1.27 1.239% * 18.2381% (0.29 0.02 0.02) = 1.964% HA VAL 125 - HA ALA 11 37.54 +/- 5.76 0.639% * 15.8202% (0.25 0.02 0.02) = 0.879% HA LYS+ 63 - HA ALA 11 32.16 +/- 1.97 0.972% * 9.2809% (0.15 0.02 0.02) = 0.785% Distance limit 5.03 A violated in 20 structures by 9.97 A, eliminated. Peak unassigned. Peak 1246 (3.95, 4.26, 53.19 ppm): 3 chemical-shift based assignments, quality = 0.0554, support = 0.0135, residual support = 0.0135: HB THR 96 - HA ALA 11 20.65 +/- 1.26 88.620% * 11.5834% (0.08 0.02 0.02) = 67.533% kept HA LEU 74 - HA ALA 11 30.32 +/- 1.60 9.304% * 42.8824% (0.30 0.02 0.02) = 26.247% HA1 GLY 114 - HA ALA 11 39.25 +/- 2.89 2.076% * 45.5341% (0.32 0.02 0.02) = 6.220% Distance limit 5.50 A violated in 20 structures by 15.15 A, eliminated. Peak unassigned. Peak 1247 (1.39, 4.32, 52.77 ppm): 13 chemical-shift based assignments, quality = 0.394, support = 1.43, residual support = 11.1: O QB ALA 93 - HA ALA 93 2.13 +/- 0.02 99.878% * 85.3323% (0.39 1.43 11.12) = 99.999% kept HD3 LYS+ 20 - HA ALA 93 8.87 +/- 0.56 0.021% * 2.0487% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA ALA 93 7.68 +/- 0.20 0.046% * 0.9205% (0.30 0.02 0.02) = 0.000% QB ALA 11 - HA ALA 93 10.57 +/- 1.69 0.023% * 1.0083% (0.33 0.02 0.02) = 0.000% HB3 LEU 17 - HA ALA 93 8.25 +/- 0.17 0.030% * 0.5461% (0.18 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 93 17.79 +/- 0.49 0.000% * 2.1997% (0.73 0.02 0.02) = 0.000% QB ALA 37 - HA ALA 93 15.66 +/- 0.86 0.001% * 0.6820% (0.22 0.02 0.02) = 0.000% HG3 ARG+ 22 - HA ALA 93 14.56 +/- 1.09 0.001% * 0.3784% (0.12 0.02 0.02) = 0.000% HG13 ILE 68 - HA ALA 93 21.18 +/- 0.80 0.000% * 2.4310% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 93 18.69 +/- 0.94 0.000% * 1.0996% (0.36 0.02 0.02) = 0.000% HG13 ILE 100 - HA ALA 93 22.46 +/- 0.57 0.000% * 1.1939% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA ALA 93 24.81 +/- 1.34 0.000% * 1.7810% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 81 - HA ALA 93 21.82 +/- 1.82 0.000% * 0.3784% (0.12 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1251 (9.57, 4.37, 52.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1253 (8.22, 4.31, 52.69 ppm): 11 chemical-shift based assignments, quality = 0.543, support = 3.01, residual support = 9.03: O HN VAL 94 - HA ALA 93 2.36 +/- 0.02 99.974% * 95.8255% (0.54 3.01 9.03) = 100.000% kept HN ALA 11 - HA ALA 93 10.84 +/- 1.09 0.015% * 0.5269% (0.45 0.02 0.02) = 0.000% HN GLU- 12 - HA ALA 93 11.64 +/- 1.36 0.010% * 0.3356% (0.29 0.02 0.02) = 0.000% HN GLU- 45 - HA ALA 93 19.14 +/- 0.74 0.000% * 0.4736% (0.40 0.02 0.02) = 0.000% HN LYS+ 81 - HA ALA 93 20.03 +/- 1.40 0.000% * 0.4182% (0.36 0.02 0.02) = 0.000% HN SER 49 - HA ALA 93 21.93 +/- 0.43 0.000% * 0.5981% (0.51 0.02 0.02) = 0.000% HN LEU 67 - HA ALA 93 21.60 +/- 0.75 0.000% * 0.4182% (0.36 0.02 0.02) = 0.000% HN GLY 58 - HA ALA 93 25.99 +/- 1.12 0.000% * 0.5007% (0.43 0.02 0.02) = 0.000% HN VAL 105 - HA ALA 93 33.03 +/- 1.14 0.000% * 0.6183% (0.53 0.02 0.02) = 0.000% HN LYS+ 117 - HA ALA 93 35.47 +/- 2.85 0.000% * 0.1917% (0.16 0.02 0.02) = 0.000% HN THR 106 - HA ALA 93 35.83 +/- 1.67 0.000% * 0.0933% (0.08 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.43, 4.38, 52.52 ppm): 13 chemical-shift based assignments, quality = 0.121, support = 1.71, residual support = 7.34: O QB ALA 37 - HA ALA 37 2.13 +/- 0.01 99.685% * 85.8865% (0.12 1.71 7.34) = 99.994% kept QG2 THR 38 - HA ALA 37 5.66 +/- 0.30 0.305% * 1.7776% (0.21 0.02 4.74) = 0.006% HG LEU 90 - HA ALA 37 12.05 +/- 1.67 0.004% * 1.2908% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA ALA 37 13.62 +/- 1.51 0.002% * 1.6816% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 37 13.63 +/- 0.90 0.002% * 1.7619% (0.21 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 37 13.82 +/- 1.57 0.002% * 0.6672% (0.08 0.02 0.02) = 0.000% QB ALA 93 - HA ALA 37 15.20 +/- 1.02 0.001% * 0.6064% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA ALA 37 26.88 +/- 2.80 0.000% * 1.6410% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA ALA 37 27.47 +/- 2.77 0.000% * 1.7424% (0.21 0.02 0.02) = 0.000% HG13 ILE 100 - HA ALA 37 23.43 +/- 1.69 0.000% * 0.6064% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 60 - HA ALA 37 22.59 +/- 1.45 0.000% * 0.3113% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA ALA 37 30.87 +/- 1.43 0.000% * 1.7155% (0.21 0.02 0.02) = 0.000% HG2 PRO 59 - HA ALA 37 24.85 +/- 2.18 0.000% * 0.3113% (0.04 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.211, support = 0.0194, residual support = 0.0194: QG2 THR 79 - HA ALA 37 6.34 +/- 1.18 88.644% * 37.2870% (0.22 0.02 0.02) = 97.191% kept QG2 THR 95 - HA ALA 37 10.34 +/- 1.25 10.647% * 7.9936% (0.05 0.02 0.02) = 2.503% HG3 LYS+ 32 - HA ALA 37 16.28 +/- 1.31 0.523% * 10.0720% (0.06 0.02 0.02) = 0.155% QG2 THR 61 - HA ALA 37 19.10 +/- 0.71 0.152% * 30.8691% (0.18 0.02 0.02) = 0.138% HD3 LYS+ 111 - HA ALA 37 24.78 +/- 1.51 0.033% * 13.7782% (0.08 0.02 0.02) = 0.013% Distance limit 5.09 A violated in 15 structures by 1.34 A, eliminated. Peak unassigned. Peak 1261 (6.74, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.795, support = 1.41, residual support = 5.71: HZ3 TRP 51 - QD1 ILE 101 4.07 +/- 0.29 99.889% * 98.4077% (0.80 1.41 5.71) = 99.998% kept QE TYR 83 - QD1 ILE 101 12.88 +/- 0.74 0.111% * 1.5923% (0.91 0.02 0.02) = 0.002% Distance limit 5.39 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 = 6.17, residual support = 141.5: HA ILE 101 - QD1 ILE 101 2.64 +/- 0.46 99.922% * 99.6654% (0.89 6.17 141.45) = 100.000% kept HA HIS+ 98 - QD1 ILE 101 8.99 +/- 0.67 0.077% * 0.2265% (0.63 0.02 0.02) = 0.000% HA ALA 33 - QD1 ILE 101 17.68 +/- 0.46 0.002% * 0.1081% (0.30 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1268 (4.21, 0.55, 10.94 ppm): 10 chemical-shift based assignments, quality = 0.125, support = 0.013, residual support = 0.013: HA GLU- 54 - QD1 ILE 101 4.94 +/- 0.41 80.478% * 4.0466% (0.19 0.02 0.02) = 64.925% kept HA SER 49 - QD1 ILE 101 6.62 +/- 0.54 16.180% * 8.4064% (0.40 0.02 0.02) = 27.115% T HB3 SER 49 - QD1 ILE 101 9.02 +/- 0.58 2.437% * 13.2279% (0.63 0.02 0.02) = 6.426% HA GLU- 109 - QD1 ILE 101 13.68 +/- 2.29 0.316% * 12.4023% (0.59 0.02 0.02) = 0.782% HA ALA 42 - QD1 ILE 101 13.56 +/- 0.52 0.215% * 6.9750% (0.33 0.02 0.02) = 0.299% HA LYS+ 108 - QD1 ILE 101 13.48 +/- 1.79 0.273% * 4.0466% (0.19 0.02 0.02) = 0.221% HA GLU- 18 - QD1 ILE 101 16.15 +/- 0.44 0.071% * 9.1674% (0.43 0.02 0.02) = 0.130% HA ASP- 82 - QD1 ILE 101 20.32 +/- 0.83 0.019% * 19.3429% (0.92 0.02 0.02) = 0.072% HA GLU- 12 - QD1 ILE 101 23.47 +/- 0.99 0.008% * 18.3383% (0.87 0.02 0.02) = 0.028% HA GLU- 10 - QD1 ILE 101 25.80 +/- 1.07 0.004% * 4.0466% (0.19 0.02 0.02) = 0.003% Distance limit 5.33 A violated in 1 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1271 (2.07, 0.55, 10.97 ppm): 15 chemical-shift based assignments, quality = 0.966, support = 6.43, residual support = 141.4: O HB ILE 101 - QD1 ILE 101 2.99 +/- 0.28 90.954% * 97.9261% (0.97 6.43 141.45) = 99.994% kept HA1 GLY 58 - QD1 ILE 101 4.58 +/- 0.69 8.655% * 0.0514% (0.16 0.02 0.02) = 0.005% HG3 GLU- 64 - QD1 ILE 101 9.90 +/- 1.28 0.129% * 0.1528% (0.49 0.02 0.02) = 0.000% HB VAL 62 - QD1 ILE 101 12.33 +/- 1.07 0.025% * 0.3106% (0.99 0.02 0.02) = 0.000% HG2 GLU- 64 - QD1 ILE 101 9.67 +/- 1.35 0.127% * 0.0535% (0.17 0.02 0.02) = 0.000% HB3 GLU- 75 - QD1 ILE 101 12.49 +/- 0.68 0.020% * 0.2781% (0.88 0.02 0.02) = 0.000% HB2 GLU- 45 - QD1 ILE 101 11.82 +/- 0.50 0.026% * 0.1392% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 ILE 101 13.59 +/- 2.75 0.022% * 0.1512% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD1 ILE 101 12.95 +/- 2.02 0.022% * 0.1277% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 101 13.99 +/- 0.69 0.010% * 0.2311% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 120 - QD1 ILE 101 18.25 +/- 1.51 0.002% * 0.2694% (0.86 0.02 0.02) = 0.000% HG3 PRO 86 - QD1 ILE 101 16.66 +/- 2.55 0.005% * 0.0691% (0.22 0.02 0.02) = 0.000% HB2 MET 118 - QD1 ILE 101 21.20 +/- 2.46 0.001% * 0.0691% (0.22 0.02 0.02) = 0.000% HB VAL 125 - QD1 ILE 101 21.80 +/- 1.46 0.001% * 0.1059% (0.34 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 ILE 101 21.53 +/- 0.68 0.001% * 0.0648% (0.21 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1272 (1.63, 0.55, 10.95 ppm): 9 chemical-shift based assignments, quality = 0.925, support = 5.3, residual support = 141.4: O T HG12 ILE 101 - QD1 ILE 101 2.15 +/- 0.01 89.169% * 97.8922% (0.93 5.30 141.45) = 99.953% kept HG LEU 23 - QD1 ILE 101 4.25 +/- 1.44 10.793% * 0.3826% (0.96 0.02 0.02) = 0.047% HB ILE 68 - QD1 ILE 101 9.93 +/- 0.80 0.011% * 0.3603% (0.90 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD1 ILE 101 8.90 +/- 0.66 0.019% * 0.1900% (0.48 0.02 0.02) = 0.000% HG LEU 43 - QD1 ILE 101 12.00 +/- 1.20 0.004% * 0.3603% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 ILE 101 13.65 +/- 2.10 0.002% * 0.1332% (0.33 0.02 0.02) = 0.000% HB VAL 122 - QD1 ILE 101 16.49 +/- 0.96 0.000% * 0.3603% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 ILE 101 19.44 +/- 0.87 0.000% * 0.2681% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 101 15.17 +/- 0.88 0.001% * 0.0528% (0.13 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.27, 0.55, 10.96 ppm): 5 chemical-shift based assignments, quality = 0.75, support = 5.4, residual support = 141.5: O T HG13 ILE 101 - QD1 ILE 101 2.15 +/- 0.01 99.966% * 98.5162% (0.75 5.40 141.45) = 100.000% kept HB2 LYS+ 55 - QD1 ILE 101 8.44 +/- 0.66 0.031% * 0.1474% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD1 ILE 101 14.44 +/- 0.65 0.001% * 0.4765% (0.98 0.02 0.02) = 0.000% HB3 LEU 74 - QD1 ILE 101 14.78 +/- 1.09 0.001% * 0.4609% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 81 - QD1 ILE 101 21.83 +/- 1.20 0.000% * 0.3989% (0.82 0.02 0.02) = 0.000% Distance limit 4.40 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 3.85 +/- 0.64 100.000% *100.0000% (0.97 0.33 0.33) = 100.000% kept Distance limit 4.21 A violated in 4 structures by 0.12 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1275 (0.72, 0.55, 10.95 ppm): 7 chemical-shift based assignments, quality = 0.749, support = 5.98, residual support = 141.5: QG2 ILE 101 - QD1 ILE 101 1.87 +/- 0.28 99.860% * 98.0695% (0.75 5.98 141.45) = 100.000% kept QG2 ILE 48 - QD1 ILE 101 7.72 +/- 0.61 0.066% * 0.3362% (0.77 0.02 0.02) = 0.000% QD1 ILE 68 - QD1 ILE 101 8.87 +/- 0.75 0.033% * 0.3467% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 ILE 101 9.41 +/- 1.44 0.028% * 0.1941% (0.44 0.02 0.02) = 0.000% QG1 VAL 40 - QD1 ILE 101 11.59 +/- 0.87 0.005% * 0.3617% (0.83 0.02 0.02) = 0.000% QG2 THR 96 - QD1 ILE 101 10.22 +/- 0.65 0.007% * 0.2626% (0.60 0.02 0.02) = 0.000% HG LEU 74 - QD1 ILE 101 14.75 +/- 0.80 0.001% * 0.4292% (0.98 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.55, 0.55, 10.95 ppm): 1 diagonal assignment: QD1 ILE 101 - QD1 ILE 101 (0.96) kept Peak 1278 (6.27, 4.28, 10.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1280 (0.93, 0.92, 10.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1281 (5.06, 3.93, 51.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1282 (5.04, 3.84, 51.32 ppm): 2 chemical-shift based assignments, quality = 0.407, support = 0.0198, residual support = 0.0198: HA PHE 34 - HD3 PRO 86 16.11 +/- 1.33 97.926% * 68.3907% (0.41 0.02 0.02) = 99.031% kept HA PHE 34 - HD3 PRO 116 32.05 +/- 3.42 2.074% * 31.6093% (0.19 0.02 0.02) = 0.969% Distance limit 5.17 A violated in 20 structures by 10.94 A, eliminated. Peak unassigned. Peak 1283 (4.85, 3.88, 51.10 ppm): 9 chemical-shift based assignments, quality = 0.899, support = 4.34, residual support = 12.6: O HA ASP- 115 - HD2 PRO 116 2.16 +/- 0.11 99.909% * 97.8880% (0.90 4.34 12.63) = 100.000% kept HA THR 96 - HD2 PRO 86 9.01 +/- 2.70 0.054% * 0.3577% (0.71 0.02 0.02) = 0.000% HA ILE 19 - HD2 PRO 86 9.27 +/- 2.03 0.031% * 0.0632% (0.13 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 35 11.00 +/- 0.35 0.006% * 0.0658% (0.13 0.02 0.02) = 0.000% HA THR 96 - HD3 PRO 35 16.30 +/- 0.43 0.001% * 0.3723% (0.74 0.02 0.02) = 0.000% HA ASP- 115 - HD2 PRO 86 25.78 +/- 2.37 0.000% * 0.3414% (0.68 0.02 0.02) = 0.000% HA THR 96 - HD2 PRO 116 28.02 +/- 2.65 0.000% * 0.4727% (0.94 0.02 0.02) = 0.000% HA ASP- 115 - HD3 PRO 35 31.35 +/- 2.82 0.000% * 0.3553% (0.71 0.02 0.02) = 0.000% HA ILE 19 - HD2 PRO 116 28.39 +/- 2.88 0.000% * 0.0835% (0.17 0.02 0.02) = 0.000% Distance limit 4.02 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): 48 chemical-shift based assignments, quality = 0.247, support = 3.04, residual support = 14.0: O HG2 PRO 116 - HD2 PRO 116 2.39 +/- 0.22 51.652% * 56.6559% (0.35 4.31 19.84) = 70.375% kept O HG3 PRO 86 - HD2 PRO 86 2.47 +/- 0.26 44.012% * 27.9811% (0.75 1.00 1.12) = 29.616% O T HB3 PRO 35 - HD3 PRO 35 3.62 +/- 0.21 4.170% * 0.0817% (0.11 0.02 1.00) = 0.008% HB3 GLU- 75 - HD2 PRO 116 12.23 +/- 2.41 0.034% * 0.4209% (0.56 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 116 12.25 +/- 2.31 0.027% * 0.4565% (0.61 0.02 0.02) = 0.000% HG3 PRO 112 - HD2 PRO 116 11.21 +/- 2.34 0.064% * 0.1226% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD2 PRO 116 16.11 +/- 3.03 0.003% * 0.6984% (0.93 0.02 0.02) = 0.000% T HB2 GLU- 45 - HD3 PRO 35 11.33 +/- 1.00 0.005% * 0.4383% (0.59 0.02 0.02) = 0.000% T HB3 GLU- 45 - HD3 PRO 35 12.58 +/- 1.02 0.003% * 0.5041% (0.67 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 116 13.89 +/- 4.21 0.007% * 0.1803% (0.24 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 35 12.12 +/- 0.25 0.003% * 0.3661% (0.49 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 86 13.25 +/- 2.16 0.003% * 0.3588% (0.48 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 35 10.63 +/- 0.28 0.006% * 0.1194% (0.16 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 35 14.84 +/- 1.99 0.001% * 0.4146% (0.55 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 86 12.16 +/- 1.96 0.005% * 0.1171% (0.16 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 116 17.68 +/- 4.24 0.002% * 0.2878% (0.38 0.02 0.02) = 0.000% HG3 PRO 86 - HD3 PRO 35 17.39 +/- 2.09 0.000% * 0.5709% (0.76 0.02 0.02) = 0.000% HB3 GLU- 75 - HD2 PRO 86 16.25 +/- 1.67 0.001% * 0.3557% (0.48 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 86 16.91 +/- 1.41 0.000% * 0.3858% (0.52 0.02 0.02) = 0.000% HB3 GLU- 10 - HD2 PRO 86 17.82 +/- 2.21 0.000% * 0.4064% (0.54 0.02 0.02) = 0.000% HB2 GLU- 45 - HD2 PRO 86 18.73 +/- 1.57 0.000% * 0.4296% (0.57 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 86 20.21 +/- 1.66 0.000% * 0.4941% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD2 PRO 86 21.74 +/- 2.56 0.000% * 0.5903% (0.79 0.02 0.02) = 0.000% T HB3 PRO 35 - HD2 PRO 86 16.76 +/- 1.62 0.000% * 0.0801% (0.11 0.02 0.02) = 0.000% T HB3 GLU- 45 - HD2 PRO 116 24.75 +/- 3.93 0.000% * 0.5847% (0.78 0.02 0.02) = 0.000% T HB2 GLU- 45 - HD2 PRO 116 24.29 +/- 3.80 0.000% * 0.5083% (0.68 0.02 0.02) = 0.000% HG3 PRO 112 - HD2 PRO 86 17.75 +/- 1.56 0.000% * 0.1036% (0.14 0.02 0.02) = 0.000% T HB3 GLU- 54 - HD2 PRO 116 25.50 +/- 3.96 0.000% * 0.5605% (0.75 0.02 0.02) = 0.000% HG3 PRO 86 - HD2 PRO 116 26.98 +/- 3.21 0.000% * 0.6622% (0.89 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 35 23.82 +/- 0.94 0.000% * 0.3629% (0.49 0.02 0.02) = 0.000% HB3 GLU- 54 - HD2 PRO 86 26.14 +/- 3.10 0.000% * 0.4737% (0.63 0.02 0.02) = 0.000% T HB3 GLU- 54 - HD3 PRO 35 25.59 +/- 1.15 0.000% * 0.4833% (0.65 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 116 22.40 +/- 3.88 0.000% * 0.0947% (0.13 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 86 22.43 +/- 2.01 0.000% * 0.1524% (0.20 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 35 26.03 +/- 0.94 0.000% * 0.3936% (0.53 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 35 22.63 +/- 1.01 0.000% * 0.1555% (0.21 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 86 27.18 +/- 3.74 0.000% * 0.2220% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 35 31.50 +/- 2.24 0.000% * 0.6022% (0.81 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 35 22.56 +/- 1.51 0.000% * 0.0817% (0.11 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 86 28.50 +/- 3.15 0.000% * 0.2432% (0.33 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 116 31.01 +/- 2.80 0.000% * 0.4246% (0.57 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 86 23.54 +/- 2.07 0.000% * 0.0801% (0.11 0.02 0.02) = 0.000% HG2 PRO 116 - HD3 PRO 35 31.51 +/- 4.53 0.000% * 0.2265% (0.30 0.02 0.02) = 0.000% HG3 PRO 112 - HD3 PRO 35 25.99 +/- 1.00 0.000% * 0.1057% (0.14 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 116 32.56 +/- 2.97 0.000% * 0.1385% (0.19 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 35 35.40 +/- 1.99 0.000% * 0.2481% (0.33 0.02 0.02) = 0.000% HB3 GLU- 10 - HD2 PRO 116 41.15 +/- 2.96 0.000% * 0.4808% (0.64 0.02 0.02) = 0.000% T HB3 PRO 35 - HD2 PRO 116 32.43 +/- 3.64 0.000% * 0.0947% (0.13 0.02 0.02) = 0.000% Distance limit 4.14 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 = 12.6: O HA ASP- 115 - HD3 PRO 116 2.60 +/- 0.29 99.824% * 97.3012% (0.89 2.49 12.63) = 99.999% kept HA THR 96 - HD3 PRO 86 9.48 +/- 2.50 0.094% * 0.5604% (0.64 0.02 0.02) = 0.001% HA ASP- 115 - HD3 PRO 112 11.58 +/- 1.72 0.034% * 0.2424% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 86 9.92 +/- 1.67 0.046% * 0.0990% (0.11 0.02 0.02) = 0.000% HA THR 96 - HD3 PRO 112 18.30 +/- 1.13 0.001% * 0.2540% (0.29 0.02 0.02) = 0.000% HA ASP- 115 - HD3 PRO 86 24.42 +/- 2.42 0.000% * 0.5348% (0.61 0.02 0.02) = 0.000% HA THR 96 - HD3 PRO 116 28.23 +/- 2.81 0.000% * 0.8188% (0.94 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 112 20.26 +/- 1.03 0.001% * 0.0449% (0.05 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 116 28.62 +/- 3.02 0.000% * 0.1447% (0.17 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1288 (4.60, 3.80, 50.88 ppm): 9 chemical-shift based assignments, quality = 0.499, support = 0.0194, residual support = 0.0194: HA LYS+ 72 - HD3 PRO 112 7.62 +/- 0.74 84.197% * 20.8932% (0.52 0.02 0.02) = 96.873% kept HA LYS+ 72 - HD3 PRO 86 12.63 +/- 2.32 7.401% * 2.4100% (0.06 0.02 0.02) = 0.982% HA LYS+ 78 - HD3 PRO 112 14.20 +/- 0.83 2.532% * 5.3744% (0.13 0.02 0.02) = 0.749% HA ASP- 25 - HD3 PRO 112 20.15 +/- 1.14 0.285% * 39.3602% (0.97 0.02 0.02) = 0.618% HA LYS+ 78 - HD3 PRO 116 16.17 +/- 3.40 2.848% * 2.1949% (0.05 0.02 0.02) = 0.344% HA LYS+ 72 - HD3 PRO 116 18.87 +/- 2.68 0.641% * 8.5327% (0.21 0.02 0.02) = 0.301% HA LYS+ 78 - HD3 PRO 86 14.56 +/- 0.58 1.909% * 0.6199% (0.02 0.02 0.02) = 0.065% HA ASP- 25 - HD3 PRO 86 22.82 +/- 2.89 0.155% * 4.5401% (0.11 0.02 0.02) = 0.039% HA ASP- 25 - HD3 PRO 116 29.16 +/- 2.92 0.032% * 16.0746% (0.40 0.02 0.02) = 0.028% Distance limit 4.23 A violated in 20 structures by 3.39 A, eliminated. Peak unassigned. Peak 1296 (3.82, 3.81, 50.96 ppm): 3 diagonal assignments: HD3 PRO 116 - HD3 PRO 116 (0.79) kept HD3 PRO 112 - HD3 PRO 112 (0.45) 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 = 2.81, residual support = 28.4: O HD3 PRO 112 - HD2 PRO 112 1.75 +/- 0.00 99.996% * 98.6309% (0.94 2.81 28.41) = 100.000% kept HD3 PRO 116 - HD2 PRO 112 11.72 +/- 2.34 0.004% * 0.2731% (0.36 0.02 0.02) = 0.000% HB3 SER 41 - HD2 PRO 112 17.00 +/- 1.50 0.000% * 0.6078% (0.81 0.02 0.02) = 0.000% HD3 PRO 86 - HD2 PRO 112 17.15 +/- 1.89 0.000% * 0.3262% (0.43 0.02 0.02) = 0.000% HA2 GLY 92 - HD2 PRO 112 30.98 +/- 1.17 0.000% * 0.1620% (0.22 0.02 0.02) = 0.000% Distance limit 2.87 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 = 2.81, residual support = 28.4: O T HD2 PRO 112 - HD3 PRO 112 1.75 +/- 0.00 99.996% * 99.7048% (0.84 2.81 28.41) = 100.000% kept T HD2 PRO 112 - HD3 PRO 116 11.72 +/- 2.34 0.004% * 0.2342% (0.28 0.02 0.02) = 0.000% T HD2 PRO 112 - HD3 PRO 86 17.15 +/- 1.89 0.000% * 0.0610% (0.07 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1301 (3.63, 3.62, 50.84 ppm): 1 diagonal assignment: HD2 PRO 112 - HD2 PRO 112 (0.96) kept Peak 1306 (3.47, 3.46, 50.89 ppm): 1 diagonal assignment: HD3 PRO 31 - HD3 PRO 31 (0.92) kept Peak 1310 (2.31, 3.88, 51.09 ppm): 27 chemical-shift based assignments, quality = 0.775, support = 3.59, residual support = 19.6: O T HB3 PRO 116 - HD2 PRO 116 3.71 +/- 0.24 28.632% * 91.6738% (0.78 3.63 19.84) = 98.928% kept O T HB3 PRO 35 - HD3 PRO 35 3.62 +/- 0.21 32.587% * 0.4517% (0.70 0.02 1.00) = 0.555% O T HB3 PRO 86 - HD2 PRO 86 4.04 +/- 0.00 16.464% * 0.4519% (0.70 0.02 1.12) = 0.280% O T HB2 PRO 86 - HD2 PRO 86 3.85 +/- 0.00 21.798% * 0.2796% (0.43 0.02 1.12) = 0.230% T HG2 PRO 112 - HD2 PRO 116 12.25 +/- 2.31 0.199% * 0.5698% (0.88 0.02 0.02) = 0.004% HB2 TYR 83 - HD2 PRO 86 8.58 +/- 0.48 0.188% * 0.2244% (0.35 0.02 0.02) = 0.002% HG2 GLU- 64 - HD2 PRO 116 13.36 +/- 4.23 0.083% * 0.1055% (0.16 0.02 0.02) = 0.000% T HB3 PRO 86 - HD3 PRO 35 18.58 +/- 3.41 0.005% * 0.4430% (0.69 0.02 0.02) = 0.000% T HB3 PRO 35 - HD2 PRO 86 16.76 +/- 1.62 0.004% * 0.4608% (0.71 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 86 16.91 +/- 1.41 0.003% * 0.4162% (0.65 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 35 15.27 +/- 0.84 0.006% * 0.2200% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 35 13.72 +/- 0.91 0.012% * 0.1006% (0.16 0.02 0.02) = 0.000% T HB2 PRO 86 - HD3 PRO 35 18.34 +/- 2.87 0.004% * 0.2741% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 86 15.69 +/- 1.86 0.006% * 0.1026% (0.16 0.02 0.02) = 0.000% HB2 TYR 83 - HD2 PRO 116 20.78 +/- 2.94 0.002% * 0.3072% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 116 19.59 +/- 3.56 0.003% * 0.1405% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 116 22.40 +/- 3.88 0.001% * 0.3491% (0.54 0.02 0.02) = 0.000% T HB3 PRO 86 - HD2 PRO 116 26.85 +/- 3.07 0.000% * 0.6187% (0.96 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 35 22.56 +/- 1.51 0.001% * 0.2500% (0.39 0.02 0.02) = 0.000% T HB3 PRO 116 - HD2 PRO 86 25.98 +/- 3.81 0.000% * 0.3692% (0.57 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 86 23.54 +/- 2.07 0.000% * 0.2550% (0.40 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 35 26.03 +/- 0.94 0.000% * 0.4080% (0.63 0.02 0.02) = 0.000% T HB2 PRO 86 - HD2 PRO 116 28.23 +/- 3.01 0.000% * 0.3828% (0.59 0.02 0.02) = 0.000% T HB3 PRO 116 - HD3 PRO 35 30.38 +/- 4.71 0.000% * 0.3619% (0.56 0.02 0.02) = 0.000% T HB3 PRO 35 - HD2 PRO 116 32.43 +/- 3.64 0.000% * 0.6309% (0.98 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 86 22.43 +/- 2.13 0.001% * 0.0771% (0.12 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 35 23.36 +/- 1.00 0.000% * 0.0755% (0.12 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1311 (2.30, 3.82, 51.00 ppm): 30 chemical-shift based assignments, quality = 0.6, support = 2.32, residual support = 28.4: O HG2 PRO 112 - HD3 PRO 112 2.33 +/- 0.13 80.447% * 85.2878% (0.60 2.33 28.41) = 99.858% kept O HB3 PRO 116 - HD3 PRO 116 3.86 +/- 0.24 4.192% * 1.1354% (0.93 0.02 19.84) = 0.069% O HB3 PRO 86 - HD3 PRO 86 3.53 +/- 0.00 6.725% * 0.4398% (0.36 0.02 1.12) = 0.043% O HB2 PRO 86 - HD3 PRO 86 4.12 +/- 0.00 2.662% * 0.4764% (0.39 0.02 1.12) = 0.018% O HB3 PRO 112 - HD3 PRO 112 3.68 +/- 0.26 5.761% * 0.1229% (0.10 0.02 28.41) = 0.010% T HG2 PRO 112 - HD3 PRO 116 12.25 +/- 2.40 0.021% * 1.0618% (0.87 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 PRO 116 11.07 +/- 2.43 0.080% * 0.1780% (0.15 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 86 7.72 +/- 0.42 0.068% * 0.1369% (0.11 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 116 13.60 +/- 4.45 0.024% * 0.2363% (0.19 0.02 0.02) = 0.000% HB3 PRO 116 - HD3 PRO 112 13.24 +/- 2.84 0.007% * 0.7843% (0.64 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 112 12.38 +/- 1.36 0.004% * 0.1633% (0.13 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 86 15.50 +/- 1.60 0.001% * 0.5034% (0.41 0.02 0.02) = 0.000% HB3 PRO 35 - HD3 PRO 86 17.27 +/- 2.12 0.001% * 0.5491% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 112 15.38 +/- 1.20 0.001% * 0.3587% (0.29 0.02 0.02) = 0.000% HB3 PRO 86 - HD3 PRO 112 17.33 +/- 2.17 0.001% * 0.6407% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 86 15.13 +/- 1.58 0.001% * 0.2462% (0.20 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 112 14.79 +/- 0.79 0.001% * 0.1995% (0.16 0.02 0.02) = 0.000% HB2 PRO 86 - HD3 PRO 112 18.68 +/- 2.02 0.000% * 0.6940% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 116 19.85 +/- 3.68 0.000% * 0.5193% (0.43 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 112 18.08 +/- 0.97 0.000% * 0.4314% (0.35 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 116 22.71 +/- 3.98 0.000% * 0.6246% (0.51 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 116 20.89 +/- 3.00 0.000% * 0.2888% (0.24 0.02 0.02) = 0.000% HB3 PRO 116 - HD3 PRO 86 24.67 +/- 3.82 0.000% * 0.5383% (0.44 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 PRO 86 17.24 +/- 1.48 0.001% * 0.0844% (0.07 0.02 0.02) = 0.000% HB3 PRO 86 - HD3 PRO 116 26.98 +/- 3.05 0.000% * 0.9275% (0.76 0.02 0.02) = 0.000% HB2 PRO 86 - HD3 PRO 116 28.38 +/- 3.02 0.000% * 1.0048% (0.82 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 86 23.01 +/- 1.86 0.000% * 0.2961% (0.24 0.02 0.02) = 0.000% HB3 PRO 35 - HD3 PRO 112 28.18 +/- 1.45 0.000% * 0.7999% (0.66 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 86 21.44 +/- 2.08 0.000% * 0.1121% (0.09 0.02 0.02) = 0.000% HB3 PRO 35 - HD3 PRO 116 32.68 +/- 3.72 0.000% * 1.1581% (0.95 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1312 (2.02, 3.81, 50.97 ppm): 48 chemical-shift based assignments, quality = 0.471, support = 2.29, residual support = 28.0: O HG2 PRO 112 - HD3 PRO 112 2.33 +/- 0.13 32.776% * 71.4491% (0.48 2.33 28.41) = 98.594% kept O T HG2 PRO 116 - HD3 PRO 116 2.80 +/- 0.21 11.885% * 1.0741% (0.84 0.02 19.84) = 0.537% O T HG2 PRO 86 - HD3 PRO 86 2.48 +/- 0.28 26.219% * 0.3318% (0.26 0.02 1.12) = 0.366% O HG3 PRO 112 - HD3 PRO 112 2.88 +/- 0.13 9.593% * 0.9014% (0.70 0.02 28.41) = 0.364% O T HG3 PRO 86 - HD3 PRO 86 2.73 +/- 0.28 16.149% * 0.1139% (0.09 0.02 1.12) = 0.077% HB3 GLU- 75 - HD3 PRO 112 3.79 +/- 0.59 3.212% * 0.4141% (0.32 0.02 5.24) = 0.056% HB3 MET 118 - HD3 PRO 116 8.30 +/- 1.69 0.051% * 0.8620% (0.67 0.02 0.02) = 0.002% HB3 LYS+ 110 - HD3 PRO 112 6.92 +/- 0.62 0.055% * 0.4659% (0.36 0.02 0.02) = 0.001% T HG3 PRO 112 - HD3 PRO 116 11.22 +/- 2.48 0.021% * 0.9338% (0.73 0.02 0.02) = 0.001% T HG2 PRO 112 - HD3 PRO 116 12.25 +/- 2.40 0.009% * 0.6365% (0.50 0.02 0.02) = 0.000% HG2 PRO 116 - HD3 PRO 112 14.14 +/- 2.81 0.005% * 1.0369% (0.81 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 116 12.30 +/- 2.54 0.008% * 0.4290% (0.33 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 112 13.77 +/- 1.35 0.001% * 1.0392% (0.81 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 116 14.14 +/- 4.33 0.005% * 0.1636% (0.13 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 116 17.85 +/- 3.99 0.001% * 1.0765% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 116 16.18 +/- 3.00 0.001% * 0.4826% (0.38 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 112 14.12 +/- 1.43 0.001% * 0.8321% (0.65 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 86 13.14 +/- 1.58 0.001% * 0.4098% (0.32 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 86 13.94 +/- 1.79 0.001% * 0.4322% (0.34 0.02 0.02) = 0.000% HG2 PRO 86 - HD3 PRO 112 17.34 +/- 2.45 0.000% * 0.7546% (0.59 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 112 13.15 +/- 1.03 0.001% * 0.1579% (0.12 0.02 0.02) = 0.000% T HG3 PRO 112 - HD3 PRO 86 16.37 +/- 1.70 0.000% * 0.3964% (0.31 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 86 15.50 +/- 1.60 0.000% * 0.2702% (0.21 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 14.90 +/- 1.78 0.001% * 0.1821% (0.14 0.02 0.02) = 0.000% HG3 PRO 86 - HD3 PRO 112 17.73 +/- 2.51 0.000% * 0.2591% (0.20 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 86 19.06 +/- 2.46 0.000% * 0.4098% (0.32 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 112 20.72 +/- 1.09 0.000% * 0.8321% (0.65 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 112 21.53 +/- 1.26 0.000% * 0.7942% (0.62 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 112 22.89 +/- 0.96 0.000% * 0.9830% (0.76 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 116 25.07 +/- 4.07 0.000% * 0.8227% (0.64 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 86 20.01 +/- 1.37 0.000% * 0.3492% (0.27 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 116 25.82 +/- 4.08 0.000% * 0.8620% (0.67 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 112 24.54 +/- 1.09 0.000% * 0.9320% (0.73 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 86 21.24 +/- 1.31 0.000% * 0.3659% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 86 20.52 +/- 2.77 0.000% * 0.2049% (0.16 0.02 0.02) = 0.000% T HG2 PRO 116 - HD3 PRO 86 25.86 +/- 3.76 0.000% * 0.4559% (0.35 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 86 23.29 +/- 2.74 0.000% * 0.3659% (0.28 0.02 0.02) = 0.000% T HG2 PRO 86 - HD3 PRO 116 26.69 +/- 3.05 0.000% * 0.7817% (0.61 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 86 25.71 +/- 2.89 0.000% * 0.3659% (0.28 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 86 27.42 +/- 3.29 0.000% * 0.4569% (0.36 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 116 31.27 +/- 2.93 0.000% * 1.0183% (0.79 0.02 0.02) = 0.000% T HG3 PRO 86 - HD3 PRO 116 27.13 +/- 3.23 0.000% * 0.2684% (0.21 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 116 32.81 +/- 3.11 0.000% * 0.9655% (0.75 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 86 21.46 +/- 1.96 0.000% * 0.0694% (0.05 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 112 32.92 +/- 1.21 0.000% * 0.8321% (0.65 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 112 34.33 +/- 1.91 0.000% * 0.9320% (0.73 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 116 39.84 +/- 3.37 0.000% * 0.8620% (0.67 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 116 41.36 +/- 2.84 0.000% * 0.9655% (0.75 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.99, 3.62, 50.80 ppm): 39 chemical-shift based assignments, quality = 0.35, support = 1.45, residual support = 18.3: O T HG3 PRO 112 - HD2 PRO 112 2.33 +/- 0.12 48.366% * 33.9491% (0.54 2.25 28.41) = 64.442% kept O T HG2 PRO 112 - HD2 PRO 112 2.84 +/- 0.12 13.944% * 57.5602% (0.47 4.43 28.41) = 31.500% O HG3 PRO 104 - HD2 PRO 104 2.73 +/- 0.25 20.592% * 4.9404% (0.05 3.44 47.50) = 3.993% T HB3 GLU- 75 - HD2 PRO 112 3.36 +/- 0.52 8.922% * 0.1064% (0.19 0.02 5.24) = 0.037% HB VAL 73 - HD2 PRO 112 4.11 +/- 0.99 4.296% * 0.1536% (0.28 0.02 2.55) = 0.026% O HB3 PRO 31 - HD2 PRO 31 3.53 +/- 0.00 3.731% * 0.0123% (0.02 0.02 29.99) = 0.002% HB2 GLU- 18 - HD2 PRO 31 6.55 +/- 0.30 0.097% * 0.0399% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 112 10.79 +/- 1.79 0.009% * 0.4316% (0.78 0.02 0.02) = 0.000% T HG3 PRO 104 - HD2 PRO 112 17.01 +/- 3.76 0.012% * 0.1867% (0.34 0.02 0.02) = 0.000% T HG2 PRO 116 - HD2 PRO 112 13.05 +/- 2.70 0.007% * 0.1697% (0.31 0.02 0.02) = 0.000% HB3 MET 118 - HD2 PRO 112 13.67 +/- 1.45 0.002% * 0.3418% (0.62 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 112 13.38 +/- 1.45 0.002% * 0.1536% (0.28 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 104 10.04 +/- 1.19 0.009% * 0.0236% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 104 12.80 +/- 2.09 0.003% * 0.0665% (0.12 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD2 PRO 31 11.88 +/- 0.64 0.003% * 0.0484% (0.09 0.02 0.02) = 0.000% T HG2 PRO 86 - HD2 PRO 112 18.12 +/- 2.37 0.000% * 0.3802% (0.68 0.02 0.02) = 0.000% HG3 PRO 112 - HD2 PRO 104 17.95 +/- 3.17 0.001% * 0.0465% (0.08 0.02 0.02) = 0.000% HG2 PRO 86 - HD2 PRO 31 15.94 +/- 2.41 0.001% * 0.0539% (0.10 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 104 18.60 +/- 3.02 0.001% * 0.0400% (0.07 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD2 PRO 104 17.53 +/- 2.83 0.001% * 0.0164% (0.03 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 104 18.45 +/- 2.93 0.001% * 0.0236% (0.04 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 104 21.40 +/- 4.53 0.000% * 0.0261% (0.05 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 112 24.82 +/- 1.06 0.000% * 0.2817% (0.51 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 112 23.06 +/- 0.99 0.000% * 0.0871% (0.16 0.02 0.02) = 0.000% HB3 MET 118 - HD2 PRO 104 25.86 +/- 4.03 0.000% * 0.0526% (0.09 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD2 PRO 112 32.99 +/- 1.18 0.000% * 0.3418% (0.62 0.02 0.02) = 0.000% HG2 PRO 86 - HD2 PRO 104 27.52 +/- 3.66 0.000% * 0.0586% (0.11 0.02 0.02) = 0.000% HG3 PRO 112 - HD2 PRO 31 25.09 +/- 0.99 0.000% * 0.0428% (0.08 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 31 24.89 +/- 0.75 0.000% * 0.0368% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 31 29.40 +/- 3.02 0.000% * 0.0612% (0.11 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 31 24.03 +/- 0.70 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD2 PRO 31 23.05 +/- 0.62 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 104 28.70 +/- 0.83 0.000% * 0.0434% (0.08 0.02 0.02) = 0.000% HG3 PRO 104 - HD2 PRO 31 26.45 +/- 0.72 0.000% * 0.0265% (0.05 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 104 25.38 +/- 0.93 0.000% * 0.0134% (0.02 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 31 29.25 +/- 3.11 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HB3 MET 118 - HD2 PRO 31 33.63 +/- 2.54 0.000% * 0.0484% (0.09 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD2 PRO 104 35.32 +/- 1.03 0.000% * 0.0526% (0.09 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 31 33.21 +/- 3.74 0.000% * 0.0241% (0.04 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1314 (2.01, 2.01, 9.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1315 (1.96, 3.46, 50.97 ppm): 12 chemical-shift based assignments, quality = 0.798, support = 2.24, residual support = 30.0: O HG3 PRO 31 - HD3 PRO 31 2.70 +/- 0.26 99.992% * 93.2392% (0.80 2.24 29.99) = 100.000% kept HB VAL 13 - HD3 PRO 31 14.17 +/- 0.80 0.006% * 0.9965% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD3 PRO 31 19.71 +/- 1.13 0.001% * 0.7979% (0.76 0.02 0.02) = 0.000% HB2 GLU- 10 - HD3 PRO 31 19.08 +/- 1.41 0.001% * 0.3076% (0.29 0.02 0.02) = 0.000% HB VAL 73 - HD3 PRO 31 25.52 +/- 0.70 0.000% * 0.6446% (0.62 0.02 0.02) = 0.000% HB2 GLU- 75 - HD3 PRO 31 25.61 +/- 1.00 0.000% * 0.6044% (0.58 0.02 0.02) = 0.000% HB3 GLU- 109 - HD3 PRO 31 29.94 +/- 2.70 0.000% * 0.9767% (0.94 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 PRO 31 26.32 +/- 0.74 0.000% * 0.4133% (0.40 0.02 0.02) = 0.000% HG3 PRO 104 - HD3 PRO 31 27.97 +/- 0.76 0.000% * 0.5642% (0.54 0.02 0.02) = 0.000% HG3 PRO 116 - HD3 PRO 31 34.63 +/- 3.90 0.000% * 0.9943% (0.95 0.02 0.02) = 0.000% HB2 PRO 116 - HD3 PRO 31 34.26 +/- 3.99 0.000% * 0.3076% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 31 31.07 +/- 2.98 0.000% * 0.1538% (0.15 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.78, 3.58, 50.95 ppm): 16 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 30.0: O HG2 PRO 31 - HD2 PRO 31 2.73 +/- 0.28 99.282% * 96.1544% (0.97 3.00 29.99) = 99.997% kept HB3 GLU- 18 - HD2 PRO 31 6.54 +/- 0.32 0.612% * 0.4910% (0.74 0.02 0.02) = 0.003% HG3 ARG+ 53 - HD2 PRO 31 14.32 +/- 1.00 0.006% * 0.6200% (0.93 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 104 11.79 +/- 0.83 0.018% * 0.1228% (0.18 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 104 13.34 +/- 2.95 0.062% * 0.0252% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 104 13.26 +/- 1.86 0.014% * 0.0973% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 104 16.25 +/- 2.22 0.004% * 0.0973% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD2 PRO 104 18.56 +/- 2.02 0.001% * 0.1273% (0.19 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD2 PRO 31 21.24 +/- 1.98 0.001% * 0.2411% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 31 24.35 +/- 0.78 0.000% * 0.4910% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD2 PRO 31 25.64 +/- 0.99 0.000% * 0.6425% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 31 29.09 +/- 3.25 0.000% * 0.4910% (0.74 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 PRO 104 26.89 +/- 0.88 0.000% * 0.1270% (0.19 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 31 28.62 +/- 3.27 0.000% * 0.1271% (0.19 0.02 0.02) = 0.000% HB3 GLU- 18 - HD2 PRO 104 28.59 +/- 1.00 0.000% * 0.0973% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD2 PRO 104 27.98 +/- 2.32 0.000% * 0.0478% (0.07 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1317 (1.78, 3.46, 50.99 ppm): 8 chemical-shift based assignments, quality = 0.796, support = 4.02, residual support = 30.0: O HG2 PRO 31 - HD3 PRO 31 2.47 +/- 0.26 99.420% * 97.6282% (0.80 4.02 29.99) = 99.997% kept HB3 GLU- 18 - HD3 PRO 31 6.02 +/- 0.33 0.572% * 0.5398% (0.89 0.02 0.02) = 0.003% HG3 ARG+ 53 - HD3 PRO 31 15.74 +/- 1.03 0.002% * 0.5483% (0.90 0.02 0.02) = 0.000% HB2 LEU 17 - HD3 PRO 31 12.93 +/- 0.21 0.006% * 0.1395% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 31 26.66 +/- 1.01 0.000% * 0.5017% (0.82 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD3 PRO 31 22.11 +/- 1.96 0.000% * 0.0980% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD3 PRO 31 25.45 +/- 0.78 0.000% * 0.2723% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD3 PRO 31 30.76 +/- 3.21 0.000% * 0.2723% (0.45 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1320 (4.55, 3.75, 50.58 ppm): 5 chemical-shift based assignments, quality = 0.785, support = 2.18, residual support = 14.8: O HA ALA 103 - HD3 PRO 104 2.33 +/- 0.36 99.996% * 97.5631% (0.78 2.18 14.82) = 100.000% kept HA LYS+ 55 - HD3 PRO 104 14.45 +/- 1.80 0.003% * 0.8543% (0.75 0.02 0.02) = 0.000% HB THR 46 - HD3 PRO 104 18.80 +/- 1.12 0.000% * 0.1958% (0.17 0.02 0.02) = 0.000% HA LYS+ 78 - HD3 PRO 104 24.75 +/- 2.71 0.000% * 0.2787% (0.24 0.02 0.02) = 0.000% HA LEU 17 - HD3 PRO 104 31.68 +/- 0.89 0.000% * 1.1080% (0.97 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1321 (4.57, 3.61, 50.61 ppm): 12 chemical-shift based assignments, quality = 0.172, support = 0.0154, residual support = 0.0154: HA LYS+ 72 - HD2 PRO 112 9.13 +/- 0.76 67.935% * 10.0224% (0.22 0.02 0.02) = 77.051% kept HA LYS+ 78 - HD2 PRO 112 13.79 +/- 0.74 6.373% * 16.3779% (0.36 0.02 0.02) = 11.811% HA LYS+ 55 - HD2 PRO 104 14.86 +/- 1.54 4.145% * 12.1509% (0.27 0.02 0.02) = 5.700% HA LEU 17 - HD2 PRO 31 11.52 +/- 0.25 17.181% * 1.4229% (0.03 0.02 0.02) = 2.767% HA LYS+ 72 - HD2 PRO 104 21.77 +/- 2.62 0.784% * 10.1493% (0.23 0.02 0.02) = 0.901% HA LYS+ 55 - HD2 PRO 31 16.19 +/- 1.06 2.525% * 2.7531% (0.06 0.02 0.02) = 0.787% HA LYS+ 78 - HD2 PRO 104 25.66 +/- 2.68 0.242% * 16.5853% (0.37 0.02 0.02) = 0.455% HA LYS+ 55 - HD2 PRO 112 24.51 +/- 0.80 0.188% * 11.9989% (0.27 0.02 0.02) = 0.256% HA LEU 17 - HD2 PRO 112 25.97 +/- 1.10 0.130% * 6.2017% (0.14 0.02 0.02) = 0.091% HA LYS+ 78 - HD2 PRO 31 24.10 +/- 0.93 0.211% * 3.7578% (0.08 0.02 0.02) = 0.090% HA LYS+ 72 - HD2 PRO 31 23.44 +/- 0.56 0.246% * 2.2996% (0.05 0.02 0.02) = 0.064% HA LEU 17 - HD2 PRO 104 32.17 +/- 1.12 0.039% * 6.2802% (0.14 0.02 0.02) = 0.027% Distance limit 4.14 A violated in 20 structures by 4.99 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 15.69 +/- 2.94 100.000% *100.0000% (0.89 0.02 0.02) = 100.000% kept Distance limit 3.42 A violated in 20 structures by 12.27 A, eliminated. Peak unassigned. Peak 1326 (1.96, 3.75, 50.63 ppm): 12 chemical-shift based assignments, quality = 0.553, support = 4.75, residual support = 47.5: O HG3 PRO 104 - HD3 PRO 104 2.45 +/- 0.26 99.921% * 95.0136% (0.55 4.75 47.50) = 100.000% kept HB3 GLU- 109 - HD3 PRO 104 13.69 +/- 2.81 0.038% * 0.6929% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD3 PRO 104 13.02 +/- 1.92 0.007% * 0.5661% (0.78 0.02 0.02) = 0.000% HB2 GLU- 75 - HD3 PRO 104 17.79 +/- 2.92 0.007% * 0.4288% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 104 13.27 +/- 2.29 0.016% * 0.1091% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 PRO 104 18.28 +/- 2.88 0.005% * 0.2932% (0.41 0.02 0.02) = 0.000% HB VAL 73 - HD3 PRO 104 18.32 +/- 2.75 0.003% * 0.4573% (0.63 0.02 0.02) = 0.000% HG3 PRO 116 - HD3 PRO 104 20.54 +/- 4.67 0.002% * 0.7053% (0.97 0.02 0.02) = 0.000% HB2 PRO 116 - HD3 PRO 104 21.49 +/- 4.62 0.001% * 0.2182% (0.30 0.02 0.02) = 0.000% HG3 PRO 31 - HD3 PRO 104 25.92 +/- 0.96 0.000% * 0.5905% (0.82 0.02 0.02) = 0.000% HB VAL 13 - HD3 PRO 104 38.87 +/- 0.97 0.000% * 0.7069% (0.98 0.02 0.02) = 0.000% HB2 GLU- 10 - HD3 PRO 104 41.40 +/- 1.72 0.000% * 0.2182% (0.30 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.31, 3.75, 50.60 ppm): 3 chemical-shift based assignments, quality = 0.627, support = 3.39, residual support = 14.8: T QB ALA 103 - HD3 PRO 104 2.65 +/- 0.54 99.987% * 98.7679% (0.63 3.39 14.82) = 100.000% kept QG2 THR 46 - HD3 PRO 104 15.76 +/- 0.65 0.004% * 0.8937% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD3 PRO 104 13.35 +/- 2.14 0.009% * 0.3384% (0.36 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1328 (1.32, 3.60, 50.59 ppm): 9 chemical-shift based assignments, quality = 0.368, support = 2.93, residual support = 14.8: T QB ALA 103 - HD2 PRO 104 2.19 +/- 0.60 99.734% * 97.2693% (0.37 2.93 14.82) = 99.999% kept QG2 THR 46 - HD2 PRO 31 7.48 +/- 0.59 0.217% * 0.2309% (0.13 0.02 0.02) = 0.001% T QB ALA 103 - HD2 PRO 112 12.65 +/- 1.17 0.040% * 0.2543% (0.14 0.02 0.02) = 0.000% QG2 THR 46 - HD2 PRO 104 16.40 +/- 0.53 0.002% * 1.0916% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD2 PRO 104 13.65 +/- 1.83 0.002% * 0.3732% (0.21 0.02 0.02) = 0.000% QG2 THR 46 - HD2 PRO 112 17.06 +/- 0.57 0.002% * 0.4184% (0.23 0.02 0.02) = 0.000% QB ALA 103 - HD2 PRO 31 19.33 +/- 0.73 0.001% * 0.1404% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD2 PRO 31 18.06 +/- 1.15 0.001% * 0.0790% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD2 PRO 112 24.66 +/- 1.05 0.000% * 0.1430% (0.08 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1329 (4.36, 3.28, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1330 (4.36, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1332 (3.28, 3.27, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1333 (3.29, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1334 (1.88, 3.28, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1335 (1.87, 1.87, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1336 (1.69, 3.29, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1337 (1.69, 1.88, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1338 (1.47, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1339 (1.46, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1340 (4.10, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1342 (9.40, 4.37, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1343 (6.89, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1346 (7.51, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1351 (2.80, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1352 (1.85, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1353 (1.84, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1354 (1.77, 1.75, 47.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1355 (1.50, 1.86, 47.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1356 (1.51, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1357 (1.19, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1358 (1.19, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1359 (3.82, 4.30, 47.62 ppm): 6 chemical-shift based assignments, quality = 0.181, support = 0.0103, residual support = 0.0103: HB3 SER 41 - HD3 PRO 59 14.97 +/- 1.56 46.573% * 20.2332% (0.35 0.02 0.02) = 51.389% kept HD3 PRO 112 - HD3 PRO 59 15.96 +/- 1.03 31.458% * 16.7506% (0.29 0.02 0.02) = 28.737% HD3 PRO 116 - HD3 PRO 59 20.99 +/- 3.73 9.903% * 20.2332% (0.35 0.02 0.02) = 10.928% HD3 PRO 86 - HD3 PRO 59 21.49 +/- 2.04 5.748% * 21.1527% (0.37 0.02 0.02) = 6.630% HA LYS+ 117 - HD3 PRO 59 23.21 +/- 3.66 5.337% * 4.8798% (0.09 0.02 0.02) = 1.420% HA2 GLY 92 - HD3 PRO 59 28.19 +/- 1.25 0.981% * 16.7506% (0.29 0.02 0.02) = 0.896% Distance limit 5.50 A violated in 20 structures by 9.47 A, eliminated. Peak unassigned. Peak 1360 (2.99, 2.99, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1361 (4.99, 4.29, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1363 (1.46, 1.47, 46.81 ppm): 1 diagonal assignment: HB3 LEU 67 - HB3 LEU 67 (0.84) kept Peak 1364 (1.46, 1.21, 46.81 ppm): 9 chemical-shift based assignments, quality = 0.742, support = 3.43, residual support = 75.8: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 99.941% * 97.2135% (0.74 3.43 75.77) = 100.000% kept HB3 LYS+ 44 - HB2 LEU 67 7.48 +/- 1.44 0.050% * 0.2226% (0.29 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 LEU 67 10.95 +/- 1.67 0.003% * 0.6527% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 LEU 67 11.06 +/- 1.25 0.002% * 0.6174% (0.81 0.02 0.02) = 0.000% QB ALA 70 - HB2 LEU 67 10.06 +/- 0.35 0.003% * 0.2015% (0.26 0.02 0.02) = 0.000% HG2 PRO 59 - HB2 LEU 67 13.27 +/- 1.99 0.001% * 0.6174% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB2 LEU 67 15.21 +/- 1.91 0.000% * 0.1292% (0.17 0.02 0.02) = 0.000% HG LEU 90 - HB2 LEU 67 19.99 +/- 2.20 0.000% * 0.2450% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 LEU 67 22.48 +/- 1.36 0.000% * 0.1007% (0.13 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1365 (1.21, 1.47, 46.80 ppm): 2 chemical-shift based assignments, quality = 0.891, support = 3.43, residual support = 75.8: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.987% * 99.6007% (0.89 3.43 75.77) = 100.000% kept HG12 ILE 100 - HB3 LEU 67 8.51 +/- 1.41 0.013% * 0.3993% (0.61 0.02 0.02) = 0.000% Distance limit 4.66 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 = 0.23, support = 0.0118, residual support = 0.0118: QG2 ILE 100 - HB2 LEU 67 9.04 +/- 0.50 55.792% * 9.9833% (0.39 0.02 0.02) = 59.018% kept QD1 ILE 29 - HB2 LEU 67 11.78 +/- 0.89 11.848% * 13.5061% (0.53 0.02 0.02) = 16.955% QG1 VAL 94 - HB2 LEU 67 11.02 +/- 0.75 17.719% * 7.5957% (0.30 0.02 0.02) = 14.261% QD2 LEU 17 - HB2 LEU 67 11.91 +/- 0.68 11.409% * 3.8998% (0.15 0.02 0.02) = 4.714% HG2 LYS+ 117 - HB2 LEU 67 20.04 +/- 3.59 0.999% * 18.5996% (0.73 0.02 0.02) = 1.969% QD1 LEU 90 - HB2 LEU 67 17.17 +/- 1.80 1.498% * 10.8389% (0.42 0.02 0.02) = 1.721% QG2 VAL 13 - HB2 LEU 67 21.23 +/- 1.08 0.340% * 22.0707% (0.86 0.02 0.02) = 0.796% QG1 VAL 13 - HB2 LEU 67 20.77 +/- 0.89 0.395% * 13.5061% (0.53 0.02 0.02) = 0.566% Distance limit 5.50 A violated in 20 structures by 3.54 A, eliminated. Peak unassigned. Peak 1368 (0.80, 1.47, 46.84 ppm): 5 chemical-shift based assignments, quality = 0.723, support = 3.0, residual support = 75.8: O QD2 LEU 67 - HB3 LEU 67 2.46 +/- 0.43 99.282% * 98.2672% (0.72 3.00 75.77) = 99.995% kept QD1 ILE 100 - HB3 LEU 67 7.25 +/- 1.17 0.668% * 0.6972% (0.77 0.02 0.02) = 0.005% QG1 VAL 94 - HB3 LEU 67 10.46 +/- 0.69 0.030% * 0.2100% (0.23 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LEU 67 11.60 +/- 0.79 0.015% * 0.3676% (0.41 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LEU 67 15.62 +/- 1.83 0.006% * 0.4581% (0.51 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1369 (-0.36, 4.33, 46.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1371 (4.14, 3.46, 45.62 ppm): 10 chemical-shift based assignments, quality = 0.765, support = 2.0, residual support = 13.5: O T HA2 GLY 71 - HA1 GLY 71 1.75 +/- 0.00 99.997% * 94.3793% (0.76 2.00 13.45) = 100.000% kept HA LYS+ 110 - HA1 GLY 71 11.45 +/- 2.42 0.003% * 0.9272% (0.75 0.02 0.02) = 0.000% HA VAL 87 - HA1 GLY 71 14.85 +/- 1.45 0.000% * 0.5737% (0.46 0.02 0.02) = 0.000% HB2 SER 88 - HA1 GLY 71 17.40 +/- 1.66 0.000% * 0.8948% (0.72 0.02 0.02) = 0.000% HD2 PRO 59 - HA1 GLY 71 18.93 +/- 1.70 0.000% * 0.8732% (0.71 0.02 0.02) = 0.000% HA ARG+ 53 - HA1 GLY 71 19.80 +/- 1.17 0.000% * 0.7574% (0.61 0.02 0.02) = 0.000% HB3 SER 49 - HA1 GLY 71 24.17 +/- 1.49 0.000% * 0.9356% (0.76 0.02 0.02) = 0.000% HA VAL 105 - HA1 GLY 71 21.18 +/- 1.07 0.000% * 0.2359% (0.19 0.02 0.02) = 0.000% HB THR 106 - HA1 GLY 71 21.95 +/- 1.83 0.000% * 0.2359% (0.19 0.02 0.02) = 0.000% HA THR 46 - HA1 GLY 71 21.62 +/- 1.10 0.000% * 0.1872% (0.15 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1372 (3.46, 4.14, 45.61 ppm): 6 chemical-shift based assignments, quality = 0.772, support = 2.0, residual support = 13.5: O T HA1 GLY 71 - HA2 GLY 71 1.75 +/- 0.00 100.000% * 97.0242% (0.77 2.00 13.45) = 100.000% kept HA VAL 80 - HA2 GLY 71 17.50 +/- 0.72 0.000% * 0.7838% (0.62 0.02 0.02) = 0.000% HA VAL 40 - HA2 GLY 71 19.21 +/- 1.05 0.000% * 0.7481% (0.60 0.02 0.02) = 0.000% HD3 PRO 31 - HA2 GLY 71 22.72 +/- 0.75 0.000% * 0.9702% (0.77 0.02 0.02) = 0.000% HA VAL 62 - HA2 GLY 71 21.33 +/- 0.63 0.000% * 0.3021% (0.24 0.02 0.02) = 0.000% HA1 GLY 30 - HA2 GLY 71 23.96 +/- 0.88 0.000% * 0.1714% (0.14 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1374 (8.98, 1.74, 45.39 ppm): 3 chemical-shift based assignments, quality = 0.178, support = 7.23, residual support = 128.9: O HN LEU 17 - HB2 LEU 17 2.47 +/- 0.04 99.860% * 98.5303% (0.18 7.23 128.87) = 99.999% kept HN ILE 19 - HB2 LEU 17 7.43 +/- 0.10 0.136% * 1.0000% (0.65 0.02 0.15) = 0.001% HN MET 97 - HB2 LEU 17 13.53 +/- 0.18 0.004% * 0.4697% (0.31 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1375 (8.98, 1.35, 45.37 ppm): 3 chemical-shift based assignments, quality = 0.189, support = 6.77, residual support = 128.9: O HN LEU 17 - HB3 LEU 17 3.38 +/- 0.08 99.262% * 98.4330% (0.19 6.78 128.87) = 99.992% kept HN ILE 19 - HB3 LEU 17 7.74 +/- 0.10 0.704% * 1.0662% (0.69 0.02 0.15) = 0.008% HN MET 97 - HB3 LEU 17 12.82 +/- 0.28 0.035% * 0.5008% (0.33 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.46, 3.98, 45.56 ppm): 14 chemical-shift based assignments, quality = 0.482, support = 2.21, residual support = 8.85: O HN GLY 92 - HA1 GLY 92 2.28 +/- 0.02 98.673% * 96.3675% (0.48 2.21 8.85) = 99.997% kept HN GLU- 18 - HA1 GLY 92 5.88 +/- 0.21 0.346% * 0.4127% (0.23 0.02 0.02) = 0.002% HN GLU- 10 - HA1 GLY 92 8.99 +/- 2.05 0.282% * 0.2503% (0.14 0.02 0.02) = 0.001% HN LYS+ 113 - HA1 GLY 114 5.43 +/- 0.52 0.649% * 0.0784% (0.04 0.02 0.63) = 0.001% HN GLU- 107 - HA1 GLY 114 13.70 +/- 3.61 0.042% * 0.1476% (0.08 0.02 0.02) = 0.000% HN LEU 74 - HA1 GLY 114 11.86 +/- 1.64 0.008% * 0.1082% (0.06 0.02 0.02) = 0.000% HN LEU 74 - HA1 GLY 92 25.56 +/- 0.78 0.000% * 0.7289% (0.40 0.02 0.02) = 0.000% HN ARG+ 53 - HA1 GLY 92 24.24 +/- 0.88 0.000% * 0.1358% (0.08 0.02 0.02) = 0.000% HN LYS+ 113 - HA1 GLY 92 33.57 +/- 1.01 0.000% * 0.5281% (0.29 0.02 0.02) = 0.000% HN GLU- 107 - HA1 GLY 92 38.42 +/- 1.68 0.000% * 0.9949% (0.55 0.02 0.02) = 0.000% HN ARG+ 53 - HA1 GLY 114 24.99 +/- 3.20 0.000% * 0.0202% (0.01 0.02 0.02) = 0.000% HN GLU- 18 - HA1 GLY 114 30.20 +/- 2.36 0.000% * 0.0612% (0.03 0.02 0.02) = 0.000% HN GLY 92 - HA1 GLY 114 34.57 +/- 2.23 0.000% * 0.1292% (0.07 0.02 0.02) = 0.000% HN GLU- 10 - HA1 GLY 114 41.03 +/- 2.76 0.000% * 0.0371% (0.02 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.39, 4.13, 45.59 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 3.15, residual support = 13.5: O HN GLY 71 - HA2 GLY 71 2.76 +/- 0.11 99.997% * 99.7106% (0.34 3.15 13.45) = 100.000% kept HN LYS+ 108 - HA2 GLY 71 16.95 +/- 2.52 0.003% * 0.2894% (0.16 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1378 (8.38, 3.46, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.352, support = 3.15, residual support = 13.5: O HN GLY 71 - HA1 GLY 71 2.49 +/- 0.29 99.996% * 99.5376% (0.35 3.15 13.45) = 100.000% kept HN LYS+ 108 - HA1 GLY 71 16.12 +/- 2.52 0.003% * 0.3215% (0.18 0.02 0.02) = 0.000% HN ALA 103 - HA1 GLY 71 16.92 +/- 1.13 0.001% * 0.1410% (0.08 0.02 0.02) = 0.000% Distance limit 4.98 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 = 3.64, residual support = 37.1: O HN ASP- 28 - HB3 ASP- 28 3.55 +/- 0.13 99.851% * 98.1303% (0.71 3.64 37.15) = 99.999% kept HN VAL 99 - HB3 ASP- 28 10.96 +/- 0.75 0.129% * 0.4801% (0.63 0.02 0.02) = 0.001% HN ALA 91 - HB3 ASP- 28 16.18 +/- 0.67 0.012% * 0.7422% (0.98 0.02 0.02) = 0.000% HN ASN 89 - HB3 ASP- 28 18.29 +/- 1.44 0.006% * 0.2532% (0.33 0.02 0.02) = 0.000% HN ASN 76 - HB3 ASP- 28 22.99 +/- 1.21 0.001% * 0.2291% (0.30 0.02 0.02) = 0.000% HN GLY 114 - HB3 ASP- 28 29.00 +/- 2.03 0.000% * 0.1652% (0.22 0.02 0.02) = 0.000% Distance limit 5.21 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 2.64 +/- 0.18 99.999% * 97.7554% (0.15 2.74 14.91) = 100.000% kept HN SER 77 - HA2 GLY 26 22.85 +/- 1.36 0.000% * 1.3281% (0.28 0.02 0.02) = 0.000% HN SER 41 - HA2 GLY 26 21.43 +/- 1.22 0.000% * 0.4832% (0.10 0.02 0.02) = 0.000% HN SER 88 - HA2 GLY 26 23.22 +/- 1.36 0.000% * 0.4333% (0.09 0.02 0.02) = 0.000% Distance limit 5.07 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 2.87 +/- 0.07 99.999% * 98.9748% (0.60 2.74 14.91) = 100.000% kept HN SER 88 - HA1 GLY 26 24.47 +/- 1.35 0.000% * 0.5126% (0.42 0.02 0.02) = 0.000% HN SER 77 - HA1 GLY 26 24.41 +/- 1.21 0.000% * 0.5126% (0.42 0.02 0.02) = 0.000% Distance limit 5.15 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 = 3.59, residual support = 37.2: O T HA ASP- 28 - HB3 ASP- 28 2.72 +/- 0.15 100.000% *100.0000% (0.82 3.59 37.15) = 100.000% kept Distance limit 5.29 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 = 37.2: O T HA ASP- 28 - HB2 ASP- 28 2.36 +/- 0.21 100.000% *100.0000% (0.89 3.00 37.15) = 100.000% kept Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.55, 1.75, 45.36 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 6.31, residual support = 128.9: O HA LEU 17 - HB2 LEU 17 2.97 +/- 0.02 99.994% * 99.3691% (0.99 6.31 128.87) = 100.000% kept HB THR 46 - HB2 LEU 17 15.99 +/- 0.81 0.004% * 0.0487% (0.15 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 LEU 17 19.77 +/- 1.19 0.001% * 0.0878% (0.28 0.02 0.02) = 0.000% HA LYS+ 55 - HB2 LEU 17 27.54 +/- 0.90 0.000% * 0.2530% (0.80 0.02 0.02) = 0.000% HA ALA 103 - HB2 LEU 17 31.09 +/- 0.78 0.000% * 0.2414% (0.76 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1385 (4.55, 1.35, 45.38 ppm): 5 chemical-shift based assignments, quality = 0.841, support = 6.0, residual support = 128.9: O HA LEU 17 - HB3 LEU 17 2.29 +/- 0.02 100.000% * 99.2036% (0.84 6.00 128.87) = 100.000% kept HA LYS+ 78 - HB3 LEU 17 19.71 +/- 1.23 0.000% * 0.2088% (0.53 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 LEU 17 27.94 +/- 0.95 0.000% * 0.3655% (0.93 0.02 0.02) = 0.000% HA LYS+ 72 - HB3 LEU 17 23.16 +/- 0.83 0.000% * 0.0569% (0.14 0.02 0.02) = 0.000% HA ALA 103 - HB3 LEU 17 31.01 +/- 0.74 0.000% * 0.1653% (0.42 0.02 0.02) = 0.000% Distance limit 5.27 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 +/- 0.00 100.000% * 98.5975% (0.89 2.00 14.91) = 100.000% kept HA LYS+ 44 - HA2 GLY 26 14.59 +/- 1.10 0.000% * 0.9183% (0.83 0.02 0.02) = 0.000% HB2 SER 69 - HA2 GLY 26 20.48 +/- 0.96 0.000% * 0.4842% (0.44 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1390 (3.47, 3.46, 45.57 ppm): 1 diagonal assignment: HA1 GLY 71 - HA1 GLY 71 (0.62) kept Peak 1391 (2.38, 2.38, 45.42 ppm): 1 diagonal assignment: HB3 ASP- 28 - HB3 ASP- 28 (0.83) kept Peak 1392 (2.38, 2.13, 45.42 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.59, residual support = 37.2: O T HB3 ASP- 28 - HB2 ASP- 28 1.75 +/- 0.00 99.999% * 97.4107% (0.87 3.59 37.15) = 100.000% kept HB3 GLU- 50 - HB2 ASP- 28 13.94 +/- 0.46 0.000% * 0.5093% (0.81 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ASP- 28 15.84 +/- 0.78 0.000% * 0.4108% (0.66 0.02 0.02) = 0.000% HG3 GLU- 50 - HB2 ASP- 28 16.56 +/- 0.56 0.000% * 0.1632% (0.26 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 ASP- 28 22.30 +/- 0.50 0.000% * 0.4990% (0.80 0.02 0.02) = 0.000% T HB2 LYS+ 78 - HB2 ASP- 28 24.70 +/- 1.32 0.000% * 0.5871% (0.94 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 ASP- 28 23.40 +/- 1.23 0.000% * 0.4198% (0.67 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1393 (2.13, 2.38, 45.41 ppm): 14 chemical-shift based assignments, quality = 0.929, support = 3.59, residual support = 37.2: O T HB2 ASP- 28 - HB3 ASP- 28 1.75 +/- 0.00 99.998% * 95.8149% (0.93 3.59 37.15) = 100.000% kept HB VAL 47 - HB3 ASP- 28 12.37 +/- 1.58 0.001% * 0.2618% (0.46 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 ASP- 28 13.70 +/- 1.13 0.001% * 0.1496% (0.26 0.02 0.02) = 0.000% HB VAL 87 - HB3 ASP- 28 16.63 +/- 1.43 0.000% * 0.2618% (0.46 0.02 0.02) = 0.000% HG2 GLU- 45 - HB3 ASP- 28 18.16 +/- 0.71 0.000% * 0.4965% (0.87 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ASP- 28 15.73 +/- 0.87 0.000% * 0.1318% (0.23 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 ASP- 28 21.97 +/- 1.49 0.000% * 0.5250% (0.92 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 28 22.29 +/- 0.99 0.000% * 0.4274% (0.74 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 ASP- 28 22.06 +/- 1.48 0.000% * 0.3739% (0.65 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ASP- 28 23.90 +/- 1.03 0.000% * 0.4889% (0.85 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 ASP- 28 21.32 +/- 0.66 0.000% * 0.2366% (0.41 0.02 0.02) = 0.000% HB VAL 105 - HB3 ASP- 28 24.33 +/- 2.54 0.000% * 0.4111% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 28 24.72 +/- 1.39 0.000% * 0.3480% (0.61 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 28 24.56 +/- 0.93 0.000% * 0.0728% (0.13 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1394 (2.13, 2.13, 45.41 ppm): 1 diagonal assignment: HB2 ASP- 28 - HB2 ASP- 28 (0.91) kept Peak 1395 (1.75, 1.75, 45.38 ppm): 1 diagonal assignment: HB2 LEU 17 - HB2 LEU 17 (0.99) kept Peak 1396 (1.75, 1.36, 45.38 ppm): 5 chemical-shift based assignments, quality = 0.947, support = 6.31, residual support = 128.9: O T HB2 LEU 17 - HB3 LEU 17 1.75 +/- 0.00 99.982% * 99.0322% (0.95 6.31 128.87) = 100.000% kept HB3 GLU- 18 - HB3 LEU 17 7.45 +/- 0.23 0.017% * 0.0890% (0.27 0.02 53.21) = 0.000% HB ILE 48 - HB3 LEU 17 21.04 +/- 0.67 0.000% * 0.2673% (0.81 0.02 0.02) = 0.000% HB3 LEU 23 - HB3 LEU 17 21.85 +/- 0.43 0.000% * 0.3027% (0.91 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 LEU 17 32.94 +/- 3.35 0.000% * 0.3088% (0.93 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1397 (1.59, 1.75, 45.36 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 6.26, residual support = 128.9: O HG LEU 17 - HB2 LEU 17 2.40 +/- 0.08 99.907% * 97.7079% (0.49 6.26 128.87) = 100.000% kept HB ILE 19 - HB2 LEU 17 8.50 +/- 0.21 0.052% * 0.3375% (0.53 0.02 0.15) = 0.000% HB3 LYS+ 32 - HB2 LEU 17 9.79 +/- 0.30 0.023% * 0.6401% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LEU 17 12.09 +/- 0.29 0.006% * 0.4150% (0.65 0.02 0.02) = 0.000% QB ALA 42 - HB2 LEU 17 11.71 +/- 0.46 0.008% * 0.0990% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 81 - HB2 LEU 17 15.25 +/- 2.59 0.003% * 0.2188% (0.34 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 LEU 17 16.93 +/- 0.71 0.001% * 0.0990% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB2 LEU 17 25.67 +/- 2.13 0.000% * 0.2637% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 17 30.77 +/- 2.51 0.000% * 0.2188% (0.34 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1398 (1.58, 1.36, 45.39 ppm): 11 chemical-shift based assignments, quality = 0.75, support = 5.98, residual support = 128.8: O HG LEU 17 - HB3 LEU 17 2.63 +/- 0.29 68.616% * 98.0056% (0.75 5.98 128.87) = 99.944% kept HB3 LEU 90 - HB3 LEU 17 3.51 +/- 1.20 31.289% * 0.1193% (0.27 0.02 0.02) = 0.055% HB ILE 19 - HB3 LEU 17 8.73 +/- 0.20 0.061% * 0.3435% (0.79 0.02 0.15) = 0.000% HB3 LYS+ 32 - HB3 LEU 17 10.86 +/- 0.26 0.017% * 0.3721% (0.85 0.02 0.02) = 0.000% QB ALA 42 - HB3 LEU 17 12.52 +/- 0.46 0.007% * 0.1463% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 81 - HB3 LEU 17 15.12 +/- 2.60 0.003% * 0.2602% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB3 LEU 17 13.23 +/- 0.26 0.005% * 0.1610% (0.37 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 LEU 17 17.26 +/- 0.77 0.001% * 0.1463% (0.34 0.02 0.02) = 0.000% HG13 ILE 29 - HB3 LEU 17 17.84 +/- 0.74 0.001% * 0.0849% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB3 LEU 17 25.77 +/- 2.15 0.000% * 0.2947% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 LEU 17 30.00 +/- 2.58 0.000% * 0.0662% (0.15 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1399 (1.36, 1.75, 45.38 ppm): 8 chemical-shift based assignments, quality = 0.982, support = 6.31, residual support = 128.9: O HB3 LEU 17 - HB2 LEU 17 1.75 +/- 0.00 99.976% * 98.3381% (0.98 6.31 128.87) = 100.000% kept QB ALA 11 - HB2 LEU 17 8.01 +/- 1.03 0.022% * 0.2953% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB2 LEU 17 11.32 +/- 0.20 0.001% * 0.3013% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 81 - HB2 LEU 17 14.56 +/- 1.84 0.000% * 0.3013% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LEU 17 12.27 +/- 0.37 0.001% * 0.1520% (0.48 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB2 LEU 17 19.06 +/- 1.26 0.000% * 0.3013% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB2 LEU 17 19.10 +/- 1.38 0.000% * 0.2144% (0.68 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 LEU 17 21.72 +/- 0.96 0.000% * 0.0964% (0.30 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1400 (1.36, 1.36, 45.38 ppm): 1 diagonal assignment: HB3 LEU 17 - HB3 LEU 17 (0.96) kept Peak 1401 (0.93, 1.75, 45.38 ppm): 16 chemical-shift based assignments, quality = 0.917, support = 6.11, residual support = 128.9: O QD1 LEU 17 - HB2 LEU 17 3.01 +/- 0.31 99.368% * 97.1467% (0.92 6.11 128.87) = 99.999% kept QG2 VAL 80 - HB2 LEU 17 8.73 +/- 0.91 0.222% * 0.3088% (0.89 0.02 0.02) = 0.001% QG2 VAL 87 - HB2 LEU 17 8.76 +/- 1.62 0.304% * 0.0531% (0.15 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 LEU 17 12.15 +/- 0.52 0.027% * 0.1416% (0.41 0.02 0.02) = 0.000% QG2 VAL 40 - HB2 LEU 17 11.30 +/- 0.76 0.045% * 0.0531% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB2 LEU 17 15.98 +/- 1.58 0.007% * 0.3323% (0.96 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 LEU 17 17.20 +/- 0.91 0.003% * 0.1949% (0.56 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 LEU 17 15.30 +/- 0.72 0.007% * 0.0859% (0.25 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 LEU 17 14.28 +/- 0.41 0.010% * 0.0466% (0.13 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 LEU 17 16.48 +/- 0.80 0.004% * 0.0681% (0.20 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 LEU 17 22.25 +/- 0.69 0.001% * 0.3413% (0.98 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LEU 17 21.58 +/- 0.75 0.001% * 0.1544% (0.45 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LEU 17 29.07 +/- 1.41 0.000% * 0.3088% (0.89 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LEU 17 29.61 +/- 1.34 0.000% * 0.3257% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 17 31.33 +/- 2.49 0.000% * 0.3323% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 LEU 17 33.66 +/- 3.86 0.000% * 0.1063% (0.31 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1402 (0.93, 1.36, 45.37 ppm): 14 chemical-shift based assignments, quality = 0.915, support = 5.91, residual support = 128.9: O QD1 LEU 17 - HB3 LEU 17 2.40 +/- 0.24 99.925% * 97.2082% (0.92 5.91 128.87) = 100.000% kept QG2 VAL 80 - HB3 LEU 17 8.76 +/- 0.94 0.057% * 0.3014% (0.84 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 LEU 17 12.35 +/- 0.55 0.007% * 0.1558% (0.43 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 LEU 17 14.79 +/- 1.53 0.003% * 0.3406% (0.95 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LEU 17 14.84 +/- 0.79 0.002% * 0.0774% (0.22 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 LEU 17 13.95 +/- 0.44 0.003% * 0.0536% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LEU 17 17.71 +/- 0.92 0.001% * 0.2108% (0.59 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 LEU 17 21.50 +/- 0.66 0.000% * 0.3406% (0.95 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 LEU 17 16.53 +/- 0.81 0.001% * 0.0609% (0.17 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LEU 17 20.90 +/- 0.78 0.000% * 0.1692% (0.47 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 LEU 17 29.36 +/- 1.39 0.000% * 0.3354% (0.93 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 LEU 17 28.81 +/- 1.46 0.000% * 0.3208% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 LEU 17 30.55 +/- 2.53 0.000% * 0.3287% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LEU 17 33.44 +/- 3.74 0.000% * 0.0966% (0.27 0.02 0.02) = 0.000% Distance limit 4.68 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 = 0.374, support = 5.06, residual support = 128.7: O QD2 LEU 17 - HB2 LEU 17 2.55 +/- 0.41 65.371% * 94.9775% (0.37 5.07 128.87) = 99.846% kept QD2 LEU 90 - HB2 LEU 17 3.85 +/- 1.41 24.500% * 0.2777% (0.28 0.02 0.02) = 0.109% QD1 LEU 90 - HB2 LEU 17 4.55 +/- 1.34 9.668% * 0.2491% (0.25 0.02 0.02) = 0.039% QG1 VAL 13 - HB2 LEU 17 7.26 +/- 0.55 0.201% * 0.8664% (0.87 0.02 0.02) = 0.003% QG2 VAL 13 - HB2 LEU 17 8.38 +/- 1.05 0.104% * 0.9448% (0.94 0.02 0.02) = 0.002% QG1 VAL 94 - HB2 LEU 17 7.33 +/- 0.15 0.153% * 0.6058% (0.61 0.02 0.17) = 0.001% QD1 ILE 29 - HB2 LEU 17 15.12 +/- 0.86 0.002% * 0.8664% (0.87 0.02 0.02) = 0.000% QG2 ILE 100 - HB2 LEU 17 21.36 +/- 0.38 0.000% * 0.2224% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 LEU 17 34.01 +/- 4.37 0.000% * 0.9900% (0.99 0.02 0.02) = 0.000% Distance limit 4.88 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 99.587% * 95.9352% (0.91 2.00 14.91) = 99.998% kept HA SER 27 - HA1 GLY 26 4.40 +/- 0.17 0.410% * 0.5480% (0.52 0.02 6.59) = 0.002% HA TRP 51 - HA1 GLY 26 10.73 +/- 1.13 0.002% * 0.7397% (0.70 0.02 0.02) = 0.000% HA LYS+ 60 - HA1 GLY 26 17.38 +/- 1.18 0.000% * 0.7029% (0.66 0.02 0.02) = 0.000% HB THR 61 - HA1 GLY 26 20.02 +/- 1.26 0.000% * 0.9156% (0.87 0.02 0.02) = 0.000% HA ALA 37 - HA1 GLY 26 28.12 +/- 1.64 0.000% * 0.5871% (0.55 0.02 0.02) = 0.000% HA SER 88 - HA1 GLY 26 25.25 +/- 1.37 0.000% * 0.2414% (0.23 0.02 0.02) = 0.000% HA ALA 91 - HA1 GLY 26 26.45 +/- 0.71 0.000% * 0.3302% (0.31 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.094, support = 0.0129, residual support = 0.0129: HD2 PRO 116 - HA1 GLY 114 6.11 +/- 0.67 89.053% * 10.1211% (0.15 0.02 0.02) = 64.553% kept HB2 SER 77 - HA1 GLY 114 10.80 +/- 2.52 10.892% * 45.3597% (0.65 0.02 0.02) = 35.383% T HB THR 96 - HA1 GLY 114 25.67 +/- 1.96 0.019% * 23.9178% (0.34 0.02 0.02) = 0.033% HD2 PRO 86 - HA1 GLY 114 24.05 +/- 2.11 0.029% * 12.6398% (0.18 0.02 0.02) = 0.027% HD3 PRO 35 - HA1 GLY 114 30.44 +/- 2.78 0.007% * 7.9616% (0.11 0.02 0.02) = 0.004% Distance limit 2.70 A violated in 20 structures by 3.41 A, eliminated. Peak unassigned. Peak 1406 (3.91, 3.88, 45.18 ppm): 4 chemical-shift based assignments, quality = 0.0544, support = 0.0125, residual support = 0.0125: T HD2 PRO 116 - HA2 GLY 114 6.15 +/- 0.54 91.390% * 7.7525% (0.09 0.02 0.02) = 62.384% kept HB2 SER 77 - HA2 GLY 114 11.04 +/- 2.36 8.559% * 49.8003% (0.56 0.02 0.02) = 37.529% HB THR 96 - HA2 GLY 114 25.58 +/- 2.07 0.021% * 32.5037% (0.37 0.02 0.02) = 0.060% T HD2 PRO 86 - HA2 GLY 114 24.01 +/- 2.21 0.031% * 9.9434% (0.11 0.02 0.02) = 0.027% Distance limit 2.74 A violated in 20 structures by 3.41 A, eliminated. Peak unassigned. Peak 1407 (2.95, 4.29, 45.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1408 (-0.01, 4.29, 45.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1409 (4.06, 4.02, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1410 (4.05, 4.10, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1412 (0.52, 4.30, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.76, 3.16, 43.82 ppm): 16 chemical-shift based assignments, quality = 0.0753, support = 1.66, residual support = 36.1: O T HG3 ARG+ 53 - HD2 ARG+ 53 2.74 +/- 0.21 96.774% * 61.3078% (0.08 1.66 36.16) = 99.935% kept HB3 LEU 23 - HD2 ARG+ 53 5.54 +/- 1.19 3.172% * 1.1952% (0.12 0.02 0.02) = 0.064% HB ILE 48 - HD2 ARG+ 53 11.22 +/- 1.28 0.041% * 0.8834% (0.09 0.02 0.02) = 0.001% HB2 LEU 17 - HD3 ARG+ 84 17.74 +/- 2.04 0.002% * 6.8733% (0.70 0.02 0.02) = 0.000% T HB3 GLU- 18 - HD3 ARG+ 84 18.87 +/- 2.33 0.002% * 4.9578% (0.51 0.02 0.02) = 0.000% HB3 LEU 23 - HD3 ARG+ 84 19.97 +/- 1.80 0.001% * 4.6484% (0.47 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD3 ARG+ 84 21.51 +/- 3.31 0.001% * 4.9578% (0.51 0.02 0.02) = 0.000% HB ILE 48 - HD3 ARG+ 84 21.85 +/- 2.25 0.001% * 3.4360% (0.35 0.02 0.02) = 0.000% HG2 PRO 31 - HD3 ARG+ 84 20.32 +/- 2.26 0.001% * 1.7063% (0.17 0.02 0.02) = 0.000% T HB3 GLU- 18 - HD2 ARG+ 53 18.62 +/- 1.52 0.001% * 1.2747% (0.13 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 ARG+ 53 16.35 +/- 1.69 0.003% * 0.4387% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD3 ARG+ 84 23.92 +/- 1.89 0.000% * 2.8764% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 ARG+ 84 23.27 +/- 1.37 0.000% * 1.9110% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD2 ARG+ 53 19.13 +/- 1.63 0.001% * 0.4913% (0.05 0.02 0.02) = 0.000% HB2 LEU 17 - HD2 ARG+ 53 24.43 +/- 1.37 0.000% * 1.7672% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD2 ARG+ 53 28.68 +/- 3.31 0.000% * 1.2747% (0.13 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1419 (0.93, 3.17, 43.84 ppm): 30 chemical-shift based assignments, quality = 0.801, support = 1.27, residual support = 21.1: O HB2 ARG+ 84 - HD3 ARG+ 84 2.88 +/- 0.81 84.784% * 86.0683% (0.80 1.27 21.13) = 99.960% kept QD1 LEU 67 - HD3 ARG+ 84 6.74 +/- 0.98 2.724% * 0.3989% (0.24 0.02 0.02) = 0.015% QG2 VAL 40 - HD3 ARG+ 84 10.13 +/- 1.90 2.373% * 0.2513% (0.15 0.02 0.02) = 0.008% QG1 VAL 47 - HD2 ARG+ 53 5.82 +/- 1.15 8.851% * 0.0572% (0.03 0.02 0.02) = 0.007% QG2 VAL 80 - HD3 ARG+ 84 10.29 +/- 1.32 0.181% * 1.3244% (0.78 0.02 0.02) = 0.003% QG2 VAL 73 - HD3 ARG+ 84 9.68 +/- 1.22 0.235% * 0.5898% (0.35 0.02 0.02) = 0.002% HG12 ILE 68 - HD3 ARG+ 84 11.04 +/- 1.08 0.077% * 1.4315% (0.85 0.02 0.02) = 0.002% QD1 LEU 17 - HD3 ARG+ 84 12.22 +/- 1.93 0.058% * 1.2867% (0.76 0.02 0.02) = 0.001% QG2 VAL 87 - HD3 ARG+ 84 8.81 +/- 1.70 0.248% * 0.2513% (0.15 0.02 0.02) = 0.001% QG2 ILE 29 - HD2 ARG+ 53 8.83 +/- 1.31 0.249% * 0.0963% (0.06 0.02 0.02) = 0.000% QG1 VAL 105 - HD2 ARG+ 53 11.99 +/- 2.35 0.060% * 0.2227% (0.13 0.02 0.02) = 0.000% QG2 VAL 105 - HD2 ARG+ 53 12.34 +/- 2.20 0.031% * 0.2370% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 110 - HD3 ARG+ 84 17.97 +/- 2.14 0.005% * 1.4063% (0.83 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 ARG+ 84 16.44 +/- 2.05 0.010% * 0.5385% (0.32 0.02 0.02) = 0.000% QG2 VAL 62 - HD2 ARG+ 53 12.26 +/- 1.14 0.035% * 0.1351% (0.08 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 ARG+ 84 15.05 +/- 1.54 0.011% * 0.3194% (0.19 0.02 0.02) = 0.000% QG2 VAL 62 - HD3 ARG+ 84 17.62 +/- 1.67 0.005% * 0.7548% (0.45 0.02 0.02) = 0.000% HG12 ILE 68 - HD2 ARG+ 53 15.02 +/- 1.32 0.010% * 0.2561% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - HD3 ARG+ 84 22.07 +/- 1.88 0.001% * 1.2445% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 117 - HD3 ARG+ 84 22.48 +/- 3.56 0.002% * 0.4894% (0.29 0.02 0.02) = 0.000% QG2 VAL 105 - HD3 ARG+ 84 22.75 +/- 1.70 0.001% * 1.3244% (0.78 0.02 0.02) = 0.000% QG2 VAL 40 - HD2 ARG+ 53 13.75 +/- 1.45 0.021% * 0.0450% (0.03 0.02 0.02) = 0.000% QG2 VAL 80 - HD2 ARG+ 53 18.26 +/- 1.53 0.003% * 0.2370% (0.14 0.02 0.02) = 0.000% QD1 LEU 67 - HD2 ARG+ 53 14.80 +/- 0.92 0.010% * 0.0714% (0.04 0.02 0.02) = 0.000% QG2 VAL 73 - HD2 ARG+ 53 16.17 +/- 1.41 0.007% * 0.1055% (0.06 0.02 0.02) = 0.000% QD1 LEU 17 - HD2 ARG+ 53 18.59 +/- 1.24 0.002% * 0.2302% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 110 - HD2 ARG+ 53 19.47 +/- 3.06 0.002% * 0.2516% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 ARG+ 53 24.14 +/- 1.91 0.000% * 0.2428% (0.14 0.02 0.02) = 0.000% QG2 VAL 87 - HD2 ARG+ 53 18.63 +/- 1.17 0.002% * 0.0450% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 117 - HD2 ARG+ 53 28.62 +/- 3.56 0.000% * 0.0876% (0.05 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1423 (3.77, 3.77, 43.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1432 (3.28, 3.28, 43.41 ppm): 2 diagonal assignments: HE3 LYS+ 63 - HE3 LYS+ 63 (0.99) kept HD3 ARG+ 53 - HD3 ARG+ 53 (0.90) Peak 1438 (3.14, 3.14, 43.59 ppm): 1 diagonal assignment: HD2 ARG+ 53 - HD2 ARG+ 53 (0.78) kept Peak 1442 (1.78, 3.28, 43.42 ppm): 16 chemical-shift based assignments, quality = 0.563, support = 1.02, residual support = 22.3: O T HG3 ARG+ 53 - HD3 ARG+ 53 2.76 +/- 0.28 49.562% * 56.3615% (0.91 1.66 36.16) = 61.647% kept O HG3 LYS+ 63 - HE3 LYS+ 63 2.85 +/- 0.60 47.129% * 36.8377% (0.99 1.00 19.19) = 38.314% HB3 LYS+ 63 - HE3 LYS+ 63 4.61 +/- 0.49 3.299% * 0.5362% (0.72 0.02 19.19) = 0.039% HG2 PRO 31 - HD3 ARG+ 53 16.59 +/- 1.49 0.002% * 0.6875% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD3 ARG+ 53 18.82 +/- 3.62 0.002% * 0.5037% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD3 ARG+ 53 16.56 +/- 1.65 0.001% * 0.5037% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 ARG+ 53 18.80 +/- 1.65 0.001% * 0.6921% (0.93 0.02 0.02) = 0.000% HB3 GLU- 18 - HD3 ARG+ 53 18.79 +/- 1.21 0.001% * 0.5554% (0.75 0.02 0.02) = 0.000% T HG3 ARG+ 53 - HE3 LYS+ 63 19.57 +/- 1.23 0.000% * 0.7238% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 63 21.74 +/- 3.67 0.000% * 0.5362% (0.72 0.02 0.02) = 0.000% HB2 GLU- 109 - HD3 ARG+ 53 18.42 +/- 3.48 0.002% * 0.1215% (0.16 0.02 0.02) = 0.000% HB3 ARG+ 84 - HE3 LYS+ 63 23.67 +/- 2.35 0.000% * 0.2519% (0.34 0.02 0.02) = 0.000% HB3 GLU- 18 - HE3 LYS+ 63 26.63 +/- 1.56 0.000% * 0.5913% (0.79 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD3 ARG+ 53 23.67 +/- 2.20 0.000% * 0.2366% (0.32 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 63 22.03 +/- 2.83 0.000% * 0.1293% (0.17 0.02 0.02) = 0.000% HG2 PRO 31 - HE3 LYS+ 63 28.14 +/- 1.15 0.000% * 0.7319% (0.98 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.75, 2.64, 43.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1444 (0.74, 2.46, 43.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1450 (9.04, 3.48, 42.73 ppm): 2 chemical-shift based assignments, quality = 0.715, support = 2.19, residual support = 8.02: O HN GLY 30 - HA1 GLY 30 2.36 +/- 0.20 100.000% * 99.0296% (0.72 2.19 8.02) = 100.000% kept HN THR 79 - HA1 GLY 30 24.10 +/- 0.95 0.000% * 0.9704% (0.77 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1451 (8.25, 2.79, 42.86 ppm): 18 chemical-shift based assignments, quality = 0.23, support = 1.43, residual support = 6.0: O HN GLY 58 - HA1 GLY 58 2.68 +/- 0.25 43.715% * 55.3576% (0.41 2.57 10.76) = 55.749% kept O HN GLY 58 - HA2 GLY 58 2.59 +/- 0.26 54.329% * 35.3452% (0.39 1.72 10.76) = 44.237% HN SER 49 - HA2 GLY 58 4.96 +/- 0.83 1.380% * 0.2873% (0.27 0.02 0.02) = 0.009% HN SER 49 - HA1 GLY 58 5.89 +/- 1.10 0.570% * 0.3021% (0.29 0.02 0.02) = 0.004% HN THR 106 - HA1 GLY 58 16.60 +/- 1.53 0.001% * 0.8857% (0.85 0.02 0.02) = 0.000% HN LEU 67 - HA2 GLY 58 14.80 +/- 0.61 0.001% * 0.5108% (0.49 0.02 0.02) = 0.000% HN THR 106 - HA2 GLY 58 17.21 +/- 1.49 0.001% * 0.8422% (0.80 0.02 0.02) = 0.000% HN LEU 67 - HA1 GLY 58 15.07 +/- 0.57 0.001% * 0.5372% (0.51 0.02 0.02) = 0.000% HN ASP- 115 - HA2 GLY 58 21.36 +/- 3.64 0.000% * 0.8347% (0.80 0.02 0.02) = 0.000% HN ASP- 115 - HA1 GLY 58 21.80 +/- 3.58 0.000% * 0.8778% (0.84 0.02 0.02) = 0.000% HN LYS+ 81 - HA2 GLY 58 22.90 +/- 0.76 0.000% * 0.5108% (0.49 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 23.69 +/- 0.80 0.000% * 0.5372% (0.51 0.02 0.02) = 0.000% HN GLN 16 - HA1 GLY 58 27.51 +/- 1.10 0.000% * 0.7092% (0.68 0.02 0.02) = 0.000% HN GLN 16 - HA2 GLY 58 27.32 +/- 0.71 0.000% * 0.6743% (0.64 0.02 0.02) = 0.000% HN GLU- 12 - HA2 GLY 58 30.39 +/- 1.55 0.000% * 0.6115% (0.58 0.02 0.02) = 0.000% HN GLU- 12 - HA1 GLY 58 30.78 +/- 1.62 0.000% * 0.6431% (0.61 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 26.97 +/- 1.41 0.000% * 0.2734% (0.26 0.02 0.02) = 0.000% HN ASN 89 - HA2 GLY 58 26.77 +/- 1.16 0.000% * 0.2599% (0.25 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1452 (8.25, 2.22, 42.86 ppm): 9 chemical-shift based assignments, quality = 0.206, support = 2.57, residual support = 10.8: O HN GLY 58 - HA1 GLY 58 2.68 +/- 0.25 98.527% * 92.9460% (0.21 2.57 10.76) = 99.991% kept HN SER 49 - HA1 GLY 58 5.89 +/- 1.10 1.464% * 0.5256% (0.15 0.02 0.02) = 0.008% HN THR 106 - HA1 GLY 58 16.60 +/- 1.53 0.004% * 1.2672% (0.36 0.02 0.02) = 0.000% HN LEU 67 - HA1 GLY 58 15.07 +/- 0.57 0.003% * 0.8782% (0.25 0.02 0.02) = 0.000% HN ASP- 115 - HA1 GLY 58 21.80 +/- 3.58 0.001% * 1.2338% (0.35 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 23.69 +/- 0.80 0.000% * 0.8782% (0.25 0.02 0.02) = 0.000% HN GLN 16 - HA1 GLY 58 27.51 +/- 1.10 0.000% * 0.9284% (0.26 0.02 0.02) = 0.000% HN GLU- 12 - HA1 GLY 58 30.78 +/- 1.62 0.000% * 1.0237% (0.29 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 26.97 +/- 1.41 0.000% * 0.3188% (0.09 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1454 (7.33, 2.60, 42.79 ppm): 12 chemical-shift based assignments, quality = 0.583, support = 3.63, residual support = 47.4: O QD PHE 34 - HB2 PHE 34 2.40 +/- 0.13 94.113% * 92.6873% (0.58 3.63 47.44) = 99.947% kept HZ2 TRP 51 - HA1 GLY 58 4.82 +/- 1.04 2.953% * 0.8678% (0.99 0.02 3.50) = 0.029% QE PHE 34 - HB2 PHE 34 4.46 +/- 0.03 2.377% * 0.7033% (0.80 0.02 47.44) = 0.019% HZ PHE 34 - HB2 PHE 34 5.84 +/- 0.00 0.475% * 0.7033% (0.80 0.02 47.44) = 0.004% HN VAL 47 - HA1 GLY 58 8.34 +/- 1.06 0.070% * 0.5614% (0.64 0.02 0.02) = 0.000% HN VAL 47 - HB2 PHE 34 12.28 +/- 0.65 0.006% * 0.4549% (0.52 0.02 0.02) = 0.000% QE PHE 34 - HA1 GLY 58 15.41 +/- 1.27 0.002% * 0.8678% (0.99 0.02 0.02) = 0.000% HZ PHE 34 - HA1 GLY 58 16.35 +/- 1.54 0.001% * 0.8678% (0.99 0.02 0.02) = 0.000% HN ARG+ 84 - HB2 PHE 34 15.71 +/- 1.40 0.001% * 0.4265% (0.49 0.02 0.02) = 0.000% QD PHE 34 - HA1 GLY 58 17.14 +/- 1.17 0.001% * 0.6302% (0.72 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 PHE 34 18.31 +/- 0.58 0.001% * 0.7033% (0.80 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 23.14 +/- 1.12 0.000% * 0.5264% (0.60 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1455 (4.98, 3.48, 42.75 ppm): 6 chemical-shift based assignments, quality = 0.5, support = 2.97, residual support = 2.96: O HA PRO 31 - HA1 GLY 30 4.70 +/- 0.13 99.018% * 96.6724% (0.50 2.97 2.96) = 99.994% kept HA ALA 33 - HA1 GLY 30 10.56 +/- 0.06 0.775% * 0.5160% (0.40 0.02 0.02) = 0.004% HA MET 97 - HA1 GLY 30 14.86 +/- 0.71 0.101% * 0.9613% (0.74 0.02 0.02) = 0.001% HA SER 69 - HA1 GLY 30 20.00 +/- 0.89 0.017% * 1.0886% (0.83 0.02 0.02) = 0.000% HA HIS+ 98 - HA1 GLY 30 15.58 +/- 0.74 0.076% * 0.2015% (0.15 0.02 0.02) = 0.000% HA ILE 68 - HA1 GLY 30 21.08 +/- 0.66 0.012% * 0.5602% (0.43 0.02 0.02) = 0.000% Distance limit 5.27 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 = 1.93, residual support = 8.02: O HA2 GLY 30 - HA1 GLY 30 1.75 +/- 0.00 99.970% * 96.5611% (0.37 1.93 8.02) = 99.999% kept HA LYS+ 20 - HA1 GLY 30 6.88 +/- 0.42 0.030% * 1.7030% (0.64 0.02 0.02) = 0.001% HA VAL 99 - HA1 GLY 30 15.65 +/- 0.43 0.000% * 0.3438% (0.13 0.02 0.02) = 0.000% HA THR 39 - HA1 GLY 30 18.97 +/- 0.58 0.000% * 0.8364% (0.31 0.02 0.02) = 0.000% HA THR 61 - HA1 GLY 30 18.55 +/- 0.58 0.000% * 0.5557% (0.21 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1458 (3.17, 2.60, 42.85 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.20) kept Peak 1459 (2.80, 2.22, 42.87 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.32) kept Peak 1461 (2.60, 2.43, 42.85 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.76) kept Peak 1464 (2.44, 2.59, 42.78 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.79) kept Peak 1466 (2.22, 2.79, 42.91 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.30) kept Peak 1467 (2.23, 2.22, 42.86 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.14) kept Peak 1469 (1.85, 2.23, 42.87 ppm): 8 chemical-shift based assignments, quality = 0.139, support = 1.99, residual support = 4.59: HB2 PRO 59 - HA1 GLY 58 4.99 +/- 0.02 89.490% * 88.1511% (0.14 2.00 4.60) = 99.697% kept HB3 LYS+ 60 - HA1 GLY 58 7.42 +/- 0.66 9.874% * 2.3022% (0.36 0.02 0.02) = 0.287% HB2 PRO 104 - HA1 GLY 58 13.36 +/- 1.14 0.277% * 2.3435% (0.37 0.02 0.02) = 0.008% HB2 LYS+ 66 - HA1 GLY 58 13.10 +/- 0.78 0.291% * 1.7055% (0.27 0.02 0.02) = 0.006% HB VAL 94 - HA1 GLY 58 20.39 +/- 0.96 0.020% * 2.2218% (0.35 0.02 0.02) = 0.001% HB3 LYS+ 72 - HA1 GLY 58 22.84 +/- 0.90 0.010% * 2.3280% (0.37 0.02 0.02) = 0.000% HG2 PRO 112 - HA1 GLY 58 19.08 +/- 1.00 0.030% * 0.4249% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA1 GLY 58 24.01 +/- 1.65 0.008% * 0.5229% (0.08 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1470 (1.80, 2.79, 42.90 ppm): 22 chemical-shift based assignments, quality = 0.472, support = 0.71, residual support = 0.615: T HG3 ARG+ 53 - HA1 GLY 58 4.05 +/- 0.65 75.660% * 64.4149% (0.48 0.72 0.62) = 99.257% kept HG3 ARG+ 53 - HA2 GLY 58 5.15 +/- 1.08 23.748% * 1.4787% (0.39 0.02 0.62) = 0.715% HB3 LYS+ 63 - HA2 GLY 58 11.11 +/- 0.75 0.233% * 2.4379% (0.64 0.02 0.02) = 0.012% HB3 LYS+ 63 - HA1 GLY 58 12.31 +/- 0.75 0.117% * 2.9690% (0.78 0.02 0.02) = 0.007% HG3 LYS+ 63 - HA2 GLY 58 13.33 +/- 0.87 0.079% * 1.8631% (0.49 0.02 0.02) = 0.003% HG3 LYS+ 63 - HA1 GLY 58 14.57 +/- 0.89 0.043% * 2.2690% (0.60 0.02 0.02) = 0.002% HB3 LYS+ 108 - HA1 GLY 58 19.19 +/- 2.49 0.013% * 2.9690% (0.78 0.02 0.02) = 0.001% HB3 LYS+ 108 - HA2 GLY 58 19.63 +/- 2.35 0.010% * 2.4379% (0.64 0.02 0.02) = 0.001% HG2 PRO 31 - HA1 GLY 58 19.07 +/- 0.97 0.009% * 2.3774% (0.63 0.02 0.02) = 0.000% HB2 GLU- 109 - HA1 GLY 58 18.99 +/- 2.51 0.012% * 1.6809% (0.44 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HA1 GLY 58 19.53 +/- 3.37 0.019% * 0.9164% (0.24 0.02 0.02) = 0.000% HG2 PRO 31 - HA2 GLY 58 19.24 +/- 0.64 0.008% * 1.9521% (0.52 0.02 0.02) = 0.000% HB2 GLU- 109 - HA2 GLY 58 19.48 +/- 2.48 0.011% * 1.3802% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA2 GLY 58 19.95 +/- 3.26 0.014% * 0.7525% (0.20 0.02 0.02) = 0.000% T HB3 GLU- 18 - HA1 GLY 58 20.27 +/- 1.11 0.006% * 1.0127% (0.27 0.02 0.02) = 0.000% T HB3 ARG+ 84 - HA1 GLY 58 24.54 +/- 2.15 0.002% * 2.3774% (0.63 0.02 0.02) = 0.000% HB3 GLU- 18 - HA2 GLY 58 20.12 +/- 0.87 0.006% * 0.8316% (0.22 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA2 GLY 58 24.31 +/- 2.03 0.002% * 1.9521% (0.52 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HA1 GLY 58 25.14 +/- 1.17 0.002% * 1.3311% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA2 GLY 58 25.20 +/- 1.08 0.002% * 1.0930% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA2 GLY 58 26.17 +/- 4.46 0.002% * 0.6778% (0.18 0.02 0.02) = 0.000% T HD3 LYS+ 117 - HA1 GLY 58 26.81 +/- 4.40 0.002% * 0.8255% (0.22 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1472 (8.30, 1.56, 42.51 ppm): 12 chemical-shift based assignments, quality = 0.934, support = 2.75, residual support = 16.0: HN ALA 91 - HB3 LEU 90 3.67 +/- 0.20 95.581% * 97.7862% (0.93 2.75 15.96) = 99.989% kept HN ASN 89 - HB3 LEU 90 6.64 +/- 0.67 4.001% * 0.2429% (0.32 0.02 7.72) = 0.010% HN ALA 91 - HB ILE 19 10.98 +/- 0.24 0.140% * 0.1894% (0.25 0.02 0.02) = 0.000% HN VAL 99 - HB ILE 19 12.04 +/- 0.46 0.081% * 0.1226% (0.16 0.02 0.02) = 0.000% HN ASN 89 - HB ILE 19 11.19 +/- 0.98 0.144% * 0.0646% (0.08 0.02 0.02) = 0.000% HN ASP- 28 - HB ILE 19 13.91 +/- 0.38 0.034% * 0.1376% (0.18 0.02 0.02) = 0.000% HN VAL 99 - HB3 LEU 90 21.18 +/- 1.13 0.003% * 0.4606% (0.60 0.02 0.02) = 0.000% HN ASP- 28 - HB3 LEU 90 22.10 +/- 0.96 0.002% * 0.5171% (0.68 0.02 0.02) = 0.000% HN ASN 76 - HB ILE 19 16.44 +/- 0.72 0.012% * 0.0585% (0.08 0.02 0.02) = 0.000% HN ASN 76 - HB3 LEU 90 23.92 +/- 1.48 0.001% * 0.2198% (0.29 0.02 0.02) = 0.000% HN GLY 114 - HB ILE 19 24.91 +/- 1.86 0.001% * 0.0422% (0.06 0.02 0.02) = 0.000% HN GLY 114 - HB3 LEU 90 33.63 +/- 1.97 0.000% * 0.1585% (0.21 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1473 (4.30, 1.62, 42.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1474 (4.29, 1.56, 42.49 ppm): 32 chemical-shift based assignments, quality = 0.751, support = 2.81, residual support = 14.5: O HA LEU 90 - HB3 LEU 90 2.42 +/- 0.22 99.289% * 90.5226% (0.75 2.81 14.54) = 99.998% kept HA ASP- 36 - HB3 LEU 90 8.59 +/- 1.29 0.080% * 0.7614% (0.89 0.02 0.02) = 0.001% HA VAL 94 - HB ILE 19 6.28 +/- 0.08 0.380% * 0.1420% (0.17 0.02 0.02) = 0.001% HA VAL 94 - HB3 LEU 90 8.48 +/- 0.84 0.063% * 0.4235% (0.49 0.02 0.02) = 0.000% HA ASP- 36 - HB ILE 19 8.90 +/- 0.61 0.052% * 0.2554% (0.30 0.02 0.02) = 0.000% HA ALA 93 - HB3 LEU 90 8.71 +/- 0.43 0.048% * 0.2484% (0.29 0.02 0.02) = 0.000% HA LEU 90 - HB ILE 19 10.41 +/- 0.78 0.021% * 0.2162% (0.25 0.02 0.02) = 0.000% HA ILE 29 - HB ILE 19 10.51 +/- 0.50 0.018% * 0.1314% (0.15 0.02 0.02) = 0.000% HA SER 85 - HB3 LEU 90 13.58 +/- 1.37 0.006% * 0.3918% (0.46 0.02 0.02) = 0.000% HA ALA 93 - HB ILE 19 10.48 +/- 0.08 0.018% * 0.0833% (0.10 0.02 0.02) = 0.000% HA SER 85 - HB ILE 19 11.48 +/- 1.05 0.011% * 0.1314% (0.15 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LEU 90 16.03 +/- 1.65 0.002% * 0.3918% (0.46 0.02 0.02) = 0.000% HA ARG+ 84 - HB ILE 19 14.14 +/- 0.88 0.003% * 0.1314% (0.15 0.02 0.02) = 0.000% HA VAL 65 - HB ILE 19 14.12 +/- 0.97 0.003% * 0.1110% (0.13 0.02 0.02) = 0.000% HD3 PRO 59 - HB ILE 19 16.34 +/- 1.28 0.001% * 0.1314% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HB ILE 19 16.30 +/- 0.68 0.001% * 0.1314% (0.15 0.02 0.02) = 0.000% HA ILE 29 - HB3 LEU 90 19.85 +/- 0.94 0.000% * 0.3918% (0.46 0.02 0.02) = 0.000% HA CYS 121 - HB ILE 19 20.85 +/- 1.13 0.000% * 0.2694% (0.31 0.02 0.02) = 0.000% HB3 CYS 121 - HB ILE 19 21.78 +/- 1.26 0.000% * 0.2554% (0.30 0.02 0.02) = 0.000% HA GLU- 75 - HB ILE 19 15.98 +/- 0.81 0.001% * 0.0417% (0.05 0.02 0.02) = 0.000% HA CYS 121 - HB3 LEU 90 27.61 +/- 1.89 0.000% * 0.8031% (0.94 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 LEU 90 28.15 +/- 1.89 0.000% * 0.7614% (0.89 0.02 0.02) = 0.000% HA VAL 122 - HB ILE 19 22.12 +/- 1.27 0.000% * 0.1960% (0.23 0.02 0.02) = 0.000% HA VAL 65 - HB3 LEU 90 24.84 +/- 1.66 0.000% * 0.3309% (0.39 0.02 0.02) = 0.000% HA GLU- 64 - HB ILE 19 17.84 +/- 0.80 0.001% * 0.0473% (0.06 0.02 0.02) = 0.000% HA VAL 122 - HB3 LEU 90 28.68 +/- 2.12 0.000% * 0.5845% (0.68 0.02 0.02) = 0.000% HA PRO 52 - HB3 LEU 90 27.23 +/- 1.18 0.000% * 0.3918% (0.46 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LEU 90 28.01 +/- 1.71 0.000% * 0.3918% (0.46 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LEU 90 24.50 +/- 1.43 0.000% * 0.1242% (0.14 0.02 0.02) = 0.000% HA THR 106 - HB ILE 19 28.74 +/- 1.02 0.000% * 0.2676% (0.31 0.02 0.02) = 0.000% HA GLU- 64 - HB3 LEU 90 28.18 +/- 1.37 0.000% * 0.1410% (0.16 0.02 0.02) = 0.000% HA THR 106 - HB3 LEU 90 39.16 +/- 1.46 0.000% * 0.7978% (0.93 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1480 (3.13, 3.12, 42.46 ppm): 4 diagonal assignments: HE3 LYS+ 108 - HE3 LYS+ 108 (0.93) kept HE3 LYS+ 72 - HE3 LYS+ 72 (0.85) HE3 LYS+ 117 - HE3 LYS+ 117 (0.83) HA1 GLY 58 - HA1 GLY 58 (0.02) Peak 1486 (2.99, 2.98, 42.50 ppm): 4 diagonal assignments: HE2 LYS+ 117 - HE2 LYS+ 117 (0.58) kept HE3 LYS+ 113 - HE3 LYS+ 113 (0.36) HE3 LYS+ 55 - HE3 LYS+ 55 (0.23) HA1 GLY 58 - HA1 GLY 58 (0.08) Peak 1488 (2.90, 1.57, 42.39 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 HIS+ 98 - HB ILE 19 12.84 +/- 0.49 43.496% * 7.5784% (0.37 0.02 0.02) = 40.117% HE3 LYS+ 81 - HB3 LEU 90 16.47 +/- 2.83 14.231% * 13.3991% (0.66 0.02 0.02) = 23.207% HE3 LYS+ 81 - HB ILE 19 16.70 +/- 2.28 10.947% * 10.4364% (0.51 0.02 0.02) = 13.904% HA1 GLY 58 - HB ILE 19 17.00 +/- 0.98 8.390% * 8.6181% (0.42 0.02 0.02) = 8.800% HB3 ASN 57 - HB ILE 19 20.25 +/- 1.65 3.355% * 11.2056% (0.55 0.02 0.02) = 4.575% T HE3 LYS+ 60 - HB ILE 19 16.74 +/- 2.81 13.174% * 2.4727% (0.12 0.02 0.02) = 3.964% HB2 HIS+ 98 - HB3 LEU 90 20.49 +/- 1.35 2.730% * 9.7297% (0.48 0.02 0.02) = 3.233% HB2 CYS 121 - HB ILE 19 21.45 +/- 1.31 2.153% * 3.4740% (0.17 0.02 0.02) = 0.910% HA1 GLY 58 - HB3 LEU 90 28.69 +/- 1.52 0.358% * 11.0646% (0.54 0.02 0.02) = 0.482% HB3 ASN 57 - HB3 LEU 90 31.82 +/- 2.11 0.206% * 14.3866% (0.70 0.02 0.02) = 0.360% HB2 CYS 121 - HB3 LEU 90 27.58 +/- 2.12 0.490% * 4.4602% (0.22 0.02 0.02) = 0.266% T HE3 LYS+ 60 - HB3 LEU 90 28.03 +/- 3.28 0.472% * 3.1746% (0.16 0.02 0.02) = 0.182% Peak unassigned. Peak 1496 (2.44, 2.43, 42.69 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.54) kept Peak 1499 (1.82, 3.12, 42.45 ppm): 40 chemical-shift based assignments, quality = 0.779, support = 1.16, residual support = 35.3: O T HD3 LYS+ 72 - HE3 LYS+ 72 2.84 +/- 0.19 28.428% * 70.8126% (0.81 1.22 36.90) = 95.696% kept O T HG3 LYS+ 108 - HE3 LYS+ 108 2.95 +/- 0.56 30.823% * 1.3566% (0.95 0.02 10.29) = 1.988% O T HD3 LYS+ 117 - HE3 LYS+ 117 2.81 +/- 0.29 31.652% * 1.2396% (0.87 0.02 13.79) = 1.865% T HB2 PRO 59 - HA1 GLY 58 4.99 +/- 0.02 0.983% * 5.9822% (0.04 2.00 4.60) = 0.279% HB3 LYS+ 108 - HE3 LYS+ 108 4.20 +/- 0.67 5.979% * 0.3413% (0.24 0.02 10.29) = 0.097% HB3 ARG+ 84 - HE3 LYS+ 72 10.08 +/- 2.22 1.719% * 0.7657% (0.53 0.02 0.02) = 0.063% HB2 GLU- 109 - HE3 LYS+ 117 20.68 +/- 4.66 0.120% * 1.0377% (0.72 0.02 0.02) = 0.006% HB2 GLU- 109 - HE3 LYS+ 108 8.45 +/- 1.08 0.045% * 1.1432% (0.80 0.02 4.28) = 0.002% HB3 LYS+ 108 - HE3 LYS+ 117 20.65 +/- 6.00 0.101% * 0.3098% (0.22 0.02 0.02) = 0.001% T HG3 LYS+ 108 - HE3 LYS+ 117 20.49 +/- 6.34 0.018% * 1.2314% (0.86 0.02 0.02) = 0.001% T HD3 LYS+ 117 - HE3 LYS+ 108 20.50 +/- 6.53 0.007% * 1.3656% (0.95 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 108 17.33 +/- 3.99 0.004% * 1.0460% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 108 14.50 +/- 3.48 0.006% * 0.5627% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA1 GLY 58 7.42 +/- 0.66 0.096% * 0.0121% (0.01 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 72 17.32 +/- 2.31 0.001% * 1.0544% (0.74 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 72 15.12 +/- 1.12 0.002% * 0.5190% (0.36 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HE3 LYS+ 108 18.61 +/- 2.90 0.001% * 1.2634% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 117 18.04 +/- 3.19 0.001% * 0.5108% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE3 LYS+ 117 17.55 +/- 5.18 0.002% * 0.3098% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HE3 LYS+ 72 18.71 +/- 2.18 0.000% * 1.2512% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE3 LYS+ 108 17.56 +/- 3.77 0.001% * 0.2112% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HE3 LYS+ 117 22.69 +/- 3.06 0.000% * 1.1469% (0.80 0.02 0.02) = 0.000% T HD3 LYS+ 117 - HE3 LYS+ 72 22.88 +/- 3.04 0.000% * 1.2596% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 72 18.42 +/- 1.99 0.001% * 0.3148% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE3 LYS+ 108 20.46 +/- 4.22 0.000% * 0.3413% (0.24 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 117 24.67 +/- 4.41 0.000% * 0.9495% (0.66 0.02 0.02) = 0.000% HB3 ARG+ 84 - HE3 LYS+ 117 24.36 +/- 3.77 0.000% * 0.7536% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 84 - HE3 LYS+ 108 24.19 +/- 3.54 0.000% * 0.8301% (0.58 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA1 GLY 58 13.10 +/- 0.78 0.003% * 0.0322% (0.02 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 72 24.19 +/- 2.62 0.000% * 0.9647% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 63 - HA1 GLY 58 12.31 +/- 0.75 0.004% * 0.0195% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE3 LYS+ 117 20.42 +/- 4.34 0.000% * 0.1917% (0.13 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HA1 GLY 58 19.53 +/- 3.37 0.001% * 0.0776% (0.05 0.02 0.02) = 0.000% HB2 GLU- 109 - HA1 GLY 58 18.99 +/- 2.51 0.001% * 0.0654% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE3 LYS+ 72 22.43 +/- 1.44 0.000% * 0.1948% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE3 LYS+ 72 25.23 +/- 1.24 0.000% * 0.3148% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA1 GLY 58 19.19 +/- 2.49 0.001% * 0.0195% (0.01 0.02 0.02) = 0.000% T HD3 LYS+ 117 - HA1 GLY 58 26.81 +/- 4.40 0.000% * 0.0781% (0.05 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HA1 GLY 58 25.14 +/- 1.17 0.000% * 0.0723% (0.05 0.02 0.02) = 0.000% T HB3 ARG+ 84 - HA1 GLY 58 24.54 +/- 2.15 0.000% * 0.0475% (0.03 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1500 (1.80, 2.92, 42.39 ppm): 11 chemical-shift based assignments, quality = 0.404, support = 0.0103, residual support = 0.0103: HB3 LYS+ 63 - HE3 LYS+ 60 9.28 +/- 1.49 37.667% * 13.8465% (0.79 0.02 0.02) = 51.271% kept HG3 ARG+ 53 - HE3 LYS+ 60 9.58 +/- 1.90 32.770% * 6.4325% (0.37 0.02 0.02) = 20.722% HG3 LYS+ 63 - HE3 LYS+ 60 11.38 +/- 1.58 10.282% * 8.7023% (0.50 0.02 0.02) = 8.796% HB3 LYS+ 108 - HE3 LYS+ 60 15.05 +/- 3.33 6.044% * 13.8465% (0.79 0.02 0.02) = 8.227% HB2 GLU- 109 - HE3 LYS+ 60 14.81 +/- 2.79 5.542% * 10.4185% (0.59 0.02 0.02) = 5.676% HG3 LYS+ 108 - HE3 LYS+ 60 15.42 +/- 4.01 5.793% * 6.4325% (0.37 0.02 0.02) = 3.663% HB3 ARG+ 84 - HE3 LYS+ 60 20.31 +/- 3.30 0.559% * 13.2446% (0.75 0.02 0.02) = 0.728% HD3 LYS+ 72 - HE3 LYS+ 60 20.01 +/- 2.80 0.413% * 8.7023% (0.50 0.02 0.02) = 0.353% HD3 LYS+ 117 - HE3 LYS+ 60 20.99 +/- 3.61 0.423% * 5.8985% (0.34 0.02 0.02) = 0.245% HG2 PRO 31 - HE3 LYS+ 60 20.82 +/- 2.72 0.267% * 9.2816% (0.53 0.02 0.02) = 0.244% HB3 GLU- 18 - HE3 LYS+ 60 21.17 +/- 2.75 0.242% * 3.1943% (0.18 0.02 0.02) = 0.076% Distance limit 5.50 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 1503 (1.58, 2.90, 42.39 ppm): 11 chemical-shift based assignments, quality = 0.298, support = 1.0, residual support = 44.6: O T HD3 LYS+ 60 - HE3 LYS+ 60 2.49 +/- 0.20 99.972% * 87.2253% (0.30 1.00 44.64) = 100.000% kept HG12 ILE 29 - HE3 LYS+ 60 13.88 +/- 2.81 0.007% * 0.7997% (0.14 0.02 0.02) = 0.000% QB ALA 42 - HE3 LYS+ 60 13.45 +/- 2.21 0.007% * 0.7997% (0.14 0.02 0.02) = 0.000% T HB ILE 19 - HE3 LYS+ 60 16.74 +/- 2.81 0.002% * 2.0886% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 60 15.15 +/- 3.03 0.006% * 0.5692% (0.10 0.02 0.02) = 0.000% HG13 ILE 29 - HE3 LYS+ 60 14.61 +/- 2.59 0.005% * 0.4438% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE3 LYS+ 60 20.07 +/- 2.72 0.001% * 2.6551% (0.45 0.02 0.02) = 0.000% T HD3 LYS+ 32 - HE3 LYS+ 60 20.26 +/- 2.82 0.001% * 1.2895% (0.22 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 60 23.06 +/- 2.83 0.000% * 1.9757% (0.34 0.02 0.02) = 0.000% T HD3 LYS+ 81 - HE3 LYS+ 60 24.12 +/- 2.64 0.000% * 1.5132% (0.26 0.02 0.02) = 0.000% T HB3 LEU 90 - HE3 LYS+ 60 28.03 +/- 3.28 0.000% * 0.6403% (0.11 0.02 0.02) = 0.000% Distance limit 3.50 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): 28 chemical-shift based assignments, quality = 0.182, support = 0.957, residual support = 19.4: O T HG3 LYS+ 72 - HE3 LYS+ 72 2.91 +/- 0.49 45.163% * 44.3994% (0.35 1.82 36.90) = 52.569% kept O HD3 LYS+ 108 - HE3 LYS+ 108 2.91 +/- 0.16 43.667% * 41.1974% (0.59 1.00 10.29) = 47.162% QB ALA 70 - HE3 LYS+ 72 5.15 +/- 1.20 5.488% * 1.2289% (0.87 0.02 2.12) = 0.177% HB2 LYS+ 72 - HE3 LYS+ 72 4.22 +/- 0.55 5.492% * 0.6324% (0.45 0.02 36.90) = 0.091% HD3 LYS+ 108 - HE3 LYS+ 117 20.99 +/- 6.42 0.054% * 0.7778% (0.55 0.02 0.02) = 0.001% HB3 LEU 67 - HE3 LYS+ 72 13.34 +/- 1.24 0.006% * 0.5341% (0.38 0.02 0.02) = 0.000% QB ALA 70 - HE3 LYS+ 108 17.60 +/- 2.97 0.002% * 1.2850% (0.91 0.02 0.02) = 0.000% HB3 LYS+ 44 - HA1 GLY 58 10.65 +/- 1.08 0.021% * 0.0599% (0.04 0.02 0.02) = 0.000% HG13 ILE 48 - HA1 GLY 58 8.35 +/- 0.85 0.096% * 0.0114% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 108 18.21 +/- 2.92 0.001% * 0.6612% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 117 22.66 +/- 4.75 0.001% * 1.1838% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 72 18.84 +/- 2.75 0.001% * 0.7880% (0.56 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 108 19.17 +/- 3.75 0.001% * 0.5585% (0.40 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 108 17.67 +/- 2.74 0.001% * 0.5098% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 72 21.25 +/- 1.74 0.000% * 1.1993% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 108 22.34 +/- 3.61 0.000% * 1.2540% (0.89 0.02 0.02) = 0.000% QB ALA 70 - HE3 LYS+ 117 22.83 +/- 2.46 0.000% * 1.2131% (0.86 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 117 22.23 +/- 3.19 0.000% * 0.5272% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 117 23.60 +/- 2.92 0.000% * 0.6242% (0.44 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 117 23.60 +/- 3.15 0.000% * 0.4813% (0.34 0.02 0.02) = 0.000% HG13 ILE 48 - HE3 LYS+ 117 23.31 +/- 4.98 0.000% * 0.2246% (0.16 0.02 0.02) = 0.000% HB3 LEU 67 - HA1 GLY 58 15.14 +/- 0.86 0.002% * 0.0267% (0.02 0.02 0.02) = 0.000% HG13 ILE 48 - HE3 LYS+ 108 22.75 +/- 3.27 0.000% * 0.2379% (0.17 0.02 0.02) = 0.000% HG13 ILE 48 - HE3 LYS+ 72 24.40 +/- 2.06 0.000% * 0.2275% (0.16 0.02 0.02) = 0.000% QB ALA 70 - HA1 GLY 58 20.10 +/- 0.63 0.000% * 0.0614% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA1 GLY 58 20.50 +/- 2.97 0.001% * 0.0394% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 72 - HA1 GLY 58 23.12 +/- 0.81 0.000% * 0.0316% (0.02 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HA1 GLY 58 24.13 +/- 1.04 0.000% * 0.0244% (0.02 0.02 0.02) = 0.000% Distance limit 4.88 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. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG13 ILE 68 - HE3 LYS+ 60 11.01 +/- 2.45 67.508% * 4.8827% (0.14 0.02 0.02) = 46.130% HG3 ARG+ 22 - HE3 LYS+ 60 15.47 +/- 2.59 11.089% * 15.2671% (0.45 0.02 0.02) = 23.692% QG2 THR 39 - HE3 LYS+ 60 14.96 +/- 2.37 12.916% * 7.7002% (0.23 0.02 0.02) = 13.919% HB3 LYS+ 20 - HE3 LYS+ 60 18.24 +/- 2.76 3.779% * 15.2671% (0.45 0.02 0.02) = 8.075% HG2 LYS+ 78 - HE3 LYS+ 60 18.76 +/- 2.26 3.091% * 10.8666% (0.32 0.02 0.02) = 4.701% HG3 LYS+ 81 - HE3 LYS+ 60 23.60 +/- 3.00 0.770% * 15.2671% (0.45 0.02 0.02) = 1.646% HB3 LEU 17 - HE3 LYS+ 60 24.89 +/- 2.84 0.562% * 15.7845% (0.47 0.02 0.02) = 1.242% QB ALA 11 - HE3 LYS+ 60 27.98 +/- 2.43 0.284% * 14.9647% (0.44 0.02 0.02) = 0.595% Peak unassigned. Peak 1513 (8.97, 1.57, 42.16 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.63, residual support = 88.3: O HN ILE 19 - HB ILE 19 2.59 +/- 0.06 91.559% * 98.3938% (0.92 4.63 88.31) = 99.990% kept HN LEU 17 - HB3 LEU 90 4.57 +/- 1.17 7.681% * 0.0924% (0.20 0.02 0.02) = 0.008% HN MET 97 - HB ILE 19 7.53 +/- 0.34 0.161% * 0.4246% (0.92 0.02 1.49) = 0.001% HN PHE 21 - HB ILE 19 6.52 +/- 0.37 0.393% * 0.0999% (0.22 0.02 3.56) = 0.000% HN LEU 17 - HB ILE 19 8.95 +/- 0.17 0.055% * 0.3594% (0.78 0.02 0.15) = 0.000% HN THR 96 - HB ILE 19 8.57 +/- 0.26 0.072% * 0.1385% (0.30 0.02 0.02) = 0.000% HN ARG+ 22 - HB ILE 19 9.33 +/- 0.28 0.044% * 0.1685% (0.37 0.02 0.02) = 0.000% HN ILE 19 - HB3 LEU 90 10.58 +/- 0.96 0.022% * 0.1091% (0.24 0.02 0.02) = 0.000% HN THR 96 - HB3 LEU 90 12.24 +/- 1.05 0.010% * 0.0356% (0.08 0.02 0.02) = 0.000% HN MET 97 - HB3 LEU 90 15.38 +/- 1.08 0.002% * 0.1091% (0.24 0.02 0.02) = 0.000% HN PHE 21 - HB3 LEU 90 16.67 +/- 0.90 0.001% * 0.0257% (0.06 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 LEU 90 18.35 +/- 0.92 0.001% * 0.0433% (0.09 0.02 0.02) = 0.000% Distance limit 5.13 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 = 0.779, support = 3.61, residual support = 40.2: QE PHE 34 - HB ILE 19 3.37 +/- 0.76 49.464% * 97.3956% (0.78 3.62 40.32) = 99.717% kept QD PHE 34 - HB ILE 19 3.51 +/- 0.48 43.372% * 0.2295% (0.33 0.02 40.32) = 0.206% HZ PHE 34 - HB ILE 19 5.16 +/- 0.85 6.826% * 0.5387% (0.78 0.02 40.32) = 0.076% HN VAL 47 - HB ILE 19 9.08 +/- 0.56 0.150% * 0.1870% (0.27 0.02 0.02) = 0.001% QD PHE 34 - HB3 LEU 90 10.10 +/- 0.97 0.102% * 0.0674% (0.10 0.02 0.02) = 0.000% HZ2 TRP 51 - HB ILE 19 14.01 +/- 0.43 0.012% * 0.5387% (0.78 0.02 0.02) = 0.000% QE PHE 34 - HB3 LEU 90 11.75 +/- 1.06 0.036% * 0.1582% (0.23 0.02 0.02) = 0.000% HN ARG+ 84 - HB ILE 19 13.78 +/- 1.18 0.018% * 0.1677% (0.24 0.02 0.02) = 0.000% HZ PHE 34 - HB3 LEU 90 14.25 +/- 1.23 0.011% * 0.1582% (0.23 0.02 0.02) = 0.000% HE22 GLN 102 - HB ILE 19 18.82 +/- 1.61 0.002% * 0.2295% (0.33 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 LEU 90 17.47 +/- 1.71 0.005% * 0.0493% (0.07 0.02 0.02) = 0.000% HN VAL 47 - HB3 LEU 90 20.86 +/- 1.01 0.001% * 0.0549% (0.08 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 LEU 90 25.46 +/- 0.98 0.000% * 0.1582% (0.23 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LEU 90 29.19 +/- 1.77 0.000% * 0.0674% (0.10 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1522 (4.81, 1.56, 42.22 ppm): 4 chemical-shift based assignments, quality = 0.709, support = 0.0152, residual support = 0.0152: HB THR 39 - HB ILE 19 11.61 +/- 0.44 69.334% * 39.1243% (0.93 0.02 0.02) = 76.205% kept HA LEU 23 - HB ILE 19 13.79 +/- 0.39 25.248% * 29.9664% (0.71 0.02 0.02) = 21.255% HB THR 39 - HB3 LEU 90 18.67 +/- 1.32 4.344% * 17.5032% (0.42 0.02 0.02) = 2.136% HA LEU 23 - HB3 LEU 90 23.35 +/- 0.92 1.073% * 13.4062% (0.32 0.02 0.02) = 0.404% Distance limit 5.50 A violated in 20 structures by 6.11 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 = 10.8: O HD3 LYS+ 55 - HE3 LYS+ 55 2.49 +/- 0.18 99.948% * 65.2266% (0.59 1.00 10.80) = 99.999% kept HB3 LYS+ 66 - HE3 LYS+ 113 11.36 +/- 2.64 0.038% * 1.3700% (0.62 0.02 0.02) = 0.001% HB ILE 100 - HE3 LYS+ 113 14.81 +/- 2.41 0.005% * 1.4483% (0.66 0.02 0.02) = 0.000% T HB3 MET 126 - HE3 LYS+ 113 18.58 +/- 4.83 0.002% * 1.7887% (0.81 0.02 0.02) = 0.000% T HB3 MET 126 - HE2 LYS+ 117 22.92 +/- 5.79 0.002% * 1.5383% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 66 - HE2 LYS+ 117 18.49 +/- 2.73 0.001% * 1.1782% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 81 - HE2 LYS+ 117 23.28 +/- 5.34 0.001% * 1.6813% (0.76 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE3 LYS+ 113 20.01 +/- 2.17 0.000% * 1.9248% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 81 - HE3 LYS+ 113 23.93 +/- 3.70 0.000% * 1.9550% (0.89 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE2 LYS+ 117 23.56 +/- 3.53 0.000% * 1.6554% (0.75 0.02 0.02) = 0.000% HB ILE 100 - HE3 LYS+ 55 20.52 +/- 1.58 0.000% * 1.0563% (0.48 0.02 0.02) = 0.000% HB3 MET 97 - HE3 LYS+ 113 22.78 +/- 2.76 0.000% * 1.6660% (0.75 0.02 0.02) = 0.000% HB ILE 100 - HE2 LYS+ 117 23.46 +/- 2.93 0.000% * 1.2456% (0.56 0.02 0.02) = 0.000% HB3 MET 97 - HE3 LYS+ 55 23.45 +/- 1.79 0.000% * 1.2150% (0.55 0.02 0.02) = 0.000% HG13 ILE 19 - HE3 LYS+ 113 26.62 +/- 3.25 0.000% * 1.5971% (0.72 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE3 LYS+ 55 20.40 +/- 2.07 0.000% * 0.2879% (0.13 0.02 0.02) = 0.000% HB3 MET 97 - HE2 LYS+ 117 28.36 +/- 3.50 0.000% * 1.4327% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 66 - HE3 LYS+ 55 24.67 +/- 1.45 0.000% * 0.9992% (0.45 0.02 0.02) = 0.000% HG13 ILE 19 - HE3 LYS+ 55 25.74 +/- 1.60 0.000% * 1.1648% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 55 - HE3 LYS+ 113 29.43 +/- 3.53 0.000% * 1.7887% (0.81 0.02 0.02) = 0.000% HG13 ILE 19 - HE2 LYS+ 117 30.58 +/- 4.22 0.000% * 1.3735% (0.62 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE3 LYS+ 113 24.02 +/- 2.63 0.000% * 0.3947% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE3 LYS+ 55 32.16 +/- 1.90 0.000% * 1.4038% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 55 - HE2 LYS+ 117 37.05 +/- 5.13 0.000% * 1.5383% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 81 - HE3 LYS+ 55 35.47 +/- 1.76 0.000% * 1.4258% (0.65 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE2 LYS+ 117 31.39 +/- 3.19 0.000% * 0.3395% (0.15 0.02 0.02) = 0.000% T HB3 MET 126 - HE3 LYS+ 55 42.89 +/- 3.44 0.000% * 1.3045% (0.59 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1660 (1.40, 3.29, 42.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1661 (1.41, 3.06, 42.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1665 (1.04, 2.61, 42.08 ppm): 1 chemical-shift based assignment, quality = 0.716, support = 1.98, residual support = 47.8: O HG3 LYS+ 20 - HE2 LYS+ 20 2.91 +/- 0.55 100.000% *100.0000% (0.72 1.98 47.76) = 100.000% kept Distance limit 5.14 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. 33 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 73 - HE3 LYS+ 113 9.85 +/- 1.12 36.382% * 3.3748% (0.48 0.02 0.27) = 35.452% QG2 VAL 105 - HE3 LYS+ 113 13.84 +/- 3.54 10.664% * 4.6065% (0.66 0.02 0.02) = 14.184% QG1 VAL 105 - HE3 LYS+ 113 13.20 +/- 3.08 10.507% * 4.6476% (0.67 0.02 0.02) = 14.100% HG3 LYS+ 110 - HE3 LYS+ 113 12.84 +/- 1.99 9.072% * 3.5518% (0.51 0.02 0.02) = 9.304% QG2 VAL 62 - HE3 LYS+ 113 16.30 +/- 3.30 3.889% * 3.8820% (0.56 0.02 0.02) = 4.359% HG12 ILE 68 - HE3 LYS+ 113 14.90 +/- 1.75 2.970% * 3.8820% (0.56 0.02 0.02) = 3.329% QG2 ILE 29 - HE3 LYS+ 55 14.03 +/- 1.28 4.818% * 1.9341% (0.28 0.02 0.02) = 2.691% QG2 VAL 105 - HE3 LYS+ 55 16.49 +/- 2.69 2.938% * 2.7908% (0.40 0.02 0.02) = 2.367% QG1 VAL 105 - HE3 LYS+ 55 16.58 +/- 2.47 2.498% * 2.8157% (0.40 0.02 0.02) = 2.031% QG2 VAL 62 - HE2 LYS+ 117 19.16 +/- 4.47 2.073% * 3.2876% (0.47 0.02 0.02) = 1.968% QG2 VAL 73 - HE2 LYS+ 117 16.32 +/- 2.11 2.266% * 2.8581% (0.41 0.02 0.02) = 1.870% QG1 VAL 105 - HE2 LYS+ 117 21.36 +/- 3.90 1.349% * 3.9360% (0.56 0.02 0.02) = 1.533% QG2 VAL 62 - HE3 LYS+ 55 17.02 +/- 1.22 1.403% * 2.3519% (0.34 0.02 0.02) = 0.953% QG2 VAL 105 - HE2 LYS+ 117 22.09 +/- 4.17 0.626% * 3.9011% (0.56 0.02 0.02) = 0.705% HG3 LYS+ 110 - HE2 LYS+ 117 21.61 +/- 3.59 0.776% * 3.0080% (0.43 0.02 0.02) = 0.674% QG2 VAL 80 - HE3 LYS+ 113 19.87 +/- 3.04 0.735% * 3.0065% (0.43 0.02 0.02) = 0.638% QG2 VAL 80 - HE2 LYS+ 117 21.29 +/- 3.94 0.839% * 2.5462% (0.37 0.02 0.02) = 0.617% QG2 VAL 99 - HE3 LYS+ 55 15.92 +/- 1.49 2.426% * 0.8691% (0.12 0.02 0.02) = 0.609% QG2 VAL 99 - HE3 LYS+ 113 17.19 +/- 2.41 1.389% * 1.4345% (0.21 0.02 0.02) = 0.575% HB2 ARG+ 84 - HE3 LYS+ 113 22.53 +/- 2.15 0.268% * 4.5556% (0.65 0.02 0.02) = 0.353% HG12 ILE 68 - HE2 LYS+ 117 22.78 +/- 2.33 0.271% * 3.2876% (0.47 0.02 0.02) = 0.257% QG2 ILE 29 - HE3 LYS+ 113 22.37 +/- 2.59 0.263% * 3.1925% (0.46 0.02 0.02) = 0.242% HB2 ARG+ 84 - HE2 LYS+ 117 25.76 +/- 3.60 0.174% * 3.8580% (0.55 0.02 0.02) = 0.193% QD1 LEU 17 - HE3 LYS+ 113 24.99 +/- 2.57 0.139% * 4.6373% (0.67 0.02 0.02) = 0.186% QD1 LEU 17 - HE2 LYS+ 117 27.44 +/- 3.68 0.115% * 3.9272% (0.56 0.02 0.02) = 0.131% QD1 LEU 17 - HE3 LYS+ 55 24.68 +/- 1.63 0.154% * 2.8094% (0.40 0.02 0.02) = 0.125% QG2 VAL 73 - HE3 LYS+ 55 24.18 +/- 1.80 0.185% * 2.0446% (0.29 0.02 0.02) = 0.109% HG12 ILE 68 - HE3 LYS+ 55 24.79 +/- 1.94 0.160% * 2.3519% (0.34 0.02 0.02) = 0.108% QG2 VAL 99 - HE2 LYS+ 117 23.00 +/- 2.75 0.288% * 1.2148% (0.17 0.02 0.02) = 0.101% QG2 ILE 29 - HE2 LYS+ 117 27.25 +/- 3.41 0.113% * 2.7037% (0.39 0.02 0.02) = 0.088% QG2 VAL 80 - HE3 LYS+ 55 24.90 +/- 1.63 0.138% * 1.8215% (0.26 0.02 0.02) = 0.073% HG3 LYS+ 110 - HE3 LYS+ 55 28.12 +/- 2.70 0.088% * 2.1518% (0.31 0.02 0.02) = 0.055% HB2 ARG+ 84 - HE3 LYS+ 55 33.60 +/- 2.15 0.025% * 2.7599% (0.40 0.02 0.02) = 0.020% Peak unassigned. Peak 1667 (0.93, 2.87, 42.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1668 (0.93, 2.77, 42.02 ppm): 36 chemical-shift based assignments, quality = 0.124, support = 3.61, residual support = 9.46: QG2 ILE 29 - HE3 LYS+ 20 3.39 +/- 0.98 63.158% * 79.9076% (0.12 3.62 9.49) = 99.699% kept QG2 VAL 73 - HE3 LYS+ 111 5.79 +/- 1.51 15.855% * 0.3790% (0.11 0.02 0.02) = 0.119% QG2 ILE 29 - HE3 LYS+ 32 6.45 +/- 1.40 5.321% * 0.6047% (0.17 0.02 0.02) = 0.064% HG3 LYS+ 110 - HE3 LYS+ 111 7.39 +/- 2.10 5.584% * 0.4894% (0.14 0.02 0.02) = 0.054% HG12 ILE 68 - HE3 LYS+ 111 7.49 +/- 2.04 3.036% * 0.5255% (0.15 0.02 0.02) = 0.032% QG2 VAL 99 - HE3 LYS+ 20 5.39 +/- 0.42 6.043% * 0.1814% (0.05 0.02 0.02) = 0.022% QG1 VAL 105 - HE3 LYS+ 111 9.46 +/- 1.82 0.358% * 0.5807% (0.16 0.02 0.02) = 0.004% QD1 LEU 17 - HE3 LYS+ 32 10.74 +/- 1.04 0.090% * 0.9948% (0.28 0.02 0.02) = 0.002% QG2 VAL 105 - HE3 LYS+ 111 10.18 +/- 1.84 0.143% * 0.5859% (0.16 0.02 0.02) = 0.002% QD1 LEU 17 - HE3 LYS+ 20 11.35 +/- 1.02 0.068% * 0.7260% (0.20 0.02 0.02) = 0.001% QG2 VAL 62 - HE3 LYS+ 32 12.64 +/- 1.48 0.035% * 0.7619% (0.21 0.02 0.02) = 0.001% QG2 VAL 80 - HE3 LYS+ 32 13.06 +/- 1.03 0.031% * 0.7239% (0.20 0.02 0.02) = 0.000% QG2 VAL 99 - HE3 LYS+ 111 10.98 +/- 1.75 0.109% * 0.1461% (0.04 0.02 0.02) = 0.000% QG2 VAL 80 - HE3 LYS+ 20 13.86 +/- 1.38 0.022% * 0.5284% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HE3 LYS+ 20 14.14 +/- 0.94 0.018% * 0.5561% (0.16 0.02 0.02) = 0.000% QG2 VAL 99 - HE3 LYS+ 32 12.32 +/- 1.21 0.040% * 0.2486% (0.07 0.02 0.02) = 0.000% HG12 ILE 68 - HE3 LYS+ 20 14.59 +/- 1.10 0.015% * 0.6526% (0.18 0.02 0.02) = 0.000% QG2 VAL 62 - HE3 LYS+ 111 14.23 +/- 1.62 0.021% * 0.4478% (0.13 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE3 LYS+ 20 18.37 +/- 1.98 0.005% * 0.7260% (0.20 0.02 0.02) = 0.000% QG2 VAL 73 - HE3 LYS+ 20 16.55 +/- 1.35 0.007% * 0.4707% (0.13 0.02 0.02) = 0.000% QG2 VAL 80 - HE3 LYS+ 111 17.23 +/- 2.36 0.007% * 0.4255% (0.12 0.02 0.02) = 0.000% QG1 VAL 105 - HE3 LYS+ 20 18.83 +/- 2.00 0.004% * 0.7212% (0.20 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE3 LYS+ 111 18.47 +/- 2.12 0.004% * 0.5846% (0.16 0.02 0.02) = 0.000% QG2 VAL 105 - HE3 LYS+ 20 19.27 +/- 1.85 0.003% * 0.7276% (0.20 0.02 0.02) = 0.000% QG2 ILE 29 - HE3 LYS+ 111 16.73 +/- 1.53 0.006% * 0.3554% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE3 LYS+ 32 23.12 +/- 1.88 0.001% * 0.9948% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE3 LYS+ 111 17.56 +/- 3.03 0.011% * 0.1026% (0.03 0.02 0.02) = 0.000% QD1 LEU 17 - HE3 LYS+ 111 20.73 +/- 1.96 0.002% * 0.5846% (0.16 0.02 0.02) = 0.000% HG12 ILE 68 - HE3 LYS+ 32 22.66 +/- 1.83 0.001% * 0.8941% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE3 LYS+ 20 22.44 +/- 3.27 0.001% * 0.6078% (0.17 0.02 0.02) = 0.000% QG2 VAL 73 - HE3 LYS+ 32 22.72 +/- 1.61 0.001% * 0.6449% (0.18 0.02 0.02) = 0.000% QG1 VAL 105 - HE3 LYS+ 32 24.92 +/- 1.94 0.001% * 0.9881% (0.28 0.02 0.02) = 0.000% QG2 VAL 105 - HE3 LYS+ 32 25.31 +/- 1.81 0.001% * 0.9970% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE3 LYS+ 32 30.90 +/- 2.59 0.000% * 0.8327% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE3 LYS+ 20 31.46 +/- 3.19 0.000% * 0.1274% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE3 LYS+ 32 34.08 +/- 4.24 0.000% * 0.1746% (0.05 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1669 (0.73, 3.00, 42.26 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 LYS+ 66 - HE3 LYS+ 113 11.73 +/- 2.49 22.056% * 5.2445% (0.63 0.02 0.02) = 23.984% QD1 ILE 68 - HE3 LYS+ 113 11.55 +/- 1.43 17.147% * 6.2788% (0.75 0.02 0.02) = 22.324% QG2 ILE 101 - HE3 LYS+ 55 11.15 +/- 1.48 25.621% * 3.8903% (0.47 0.02 0.02) = 20.667% QG2 ILE 48 - HE3 LYS+ 55 13.65 +/- 1.38 8.103% * 4.9367% (0.59 0.02 0.02) = 8.294% QG1 VAL 40 - HE3 LYS+ 113 16.53 +/- 3.22 3.525% * 6.2648% (0.75 0.02 0.02) = 4.579% QG1 VAL 40 - HE2 LYS+ 117 18.68 +/- 4.03 3.559% * 5.6939% (0.68 0.02 0.02) = 4.201% HG LEU 74 - HE3 LYS+ 113 15.74 +/- 2.01 3.163% * 4.5593% (0.55 0.02 0.02) = 2.990% QG2 ILE 101 - HE3 LYS+ 113 15.57 +/- 2.64 3.892% * 3.2887% (0.40 0.02 0.02) = 2.654% QG2 ILE 48 - HE3 LYS+ 113 17.33 +/- 3.33 2.519% * 4.1733% (0.50 0.02 0.02) = 2.180% HG3 LYS+ 66 - HE2 LYS+ 117 18.69 +/- 3.66 1.983% * 4.7665% (0.57 0.02 0.02) = 1.960% QD1 ILE 68 - HE2 LYS+ 117 17.84 +/- 1.92 1.576% * 5.7065% (0.69 0.02 0.02) = 1.864% QG2 ILE 48 - HE2 LYS+ 117 21.18 +/- 4.19 0.939% * 3.7929% (0.46 0.02 0.02) = 0.739% QD1 ILE 68 - HE3 LYS+ 55 21.24 +/- 1.35 0.470% * 7.4273% (0.89 0.02 0.02) = 0.724% HG LEU 74 - HE2 LYS+ 117 20.79 +/- 2.58 0.811% * 4.1438% (0.50 0.02 0.02) = 0.697% QG1 VAL 40 - HE3 LYS+ 55 22.26 +/- 1.50 0.372% * 7.4108% (0.89 0.02 0.02) = 0.571% HG3 LYS+ 66 - HE3 LYS+ 55 23.50 +/- 1.68 0.274% * 6.2038% (0.75 0.02 0.02) = 0.352% QG2 THR 96 - HE3 LYS+ 55 19.76 +/- 1.73 0.792% * 1.8520% (0.22 0.02 0.02) = 0.304% HG3 LYS+ 44 - HE3 LYS+ 113 18.95 +/- 3.77 1.255% * 0.9688% (0.12 0.02 0.02) = 0.252% QG2 ILE 101 - HE2 LYS+ 117 22.96 +/- 3.04 0.373% * 2.9890% (0.36 0.02 0.02) = 0.231% HG3 LYS+ 44 - HE3 LYS+ 55 20.60 +/- 1.78 0.619% * 1.1460% (0.14 0.02 0.02) = 0.147% QG2 THR 96 - HE3 LYS+ 113 22.23 +/- 2.00 0.324% * 1.5656% (0.19 0.02 0.02) = 0.105% HG3 LYS+ 44 - HE2 LYS+ 117 23.90 +/- 4.40 0.461% * 0.8805% (0.11 0.02 0.02) = 0.084% HG LEU 74 - HE3 LYS+ 55 30.13 +/- 1.69 0.056% * 5.3933% (0.65 0.02 0.02) = 0.063% QG2 THR 96 - HE2 LYS+ 117 27.71 +/- 2.61 0.109% * 1.4229% (0.17 0.02 0.02) = 0.032% Peak unassigned. Peak 1670 (0.69, 2.61, 42.15 ppm): 9 chemical-shift based assignments, quality = 0.76, support = 0.576, residual support = 7.92: QG2 VAL 94 - HE2 LYS+ 20 5.18 +/- 0.87 33.841% * 81.2490% (0.81 0.61 8.41) = 94.217% kept QG2 THR 96 - HE2 LYS+ 20 4.43 +/- 0.73 64.331% * 2.5460% (0.77 0.02 0.75) = 5.612% T QD1 ILE 19 - HE2 LYS+ 20 9.23 +/- 0.67 0.814% * 2.8516% (0.87 0.02 24.55) = 0.079% HG12 ILE 19 - HE2 LYS+ 20 9.81 +/- 0.84 0.534% * 2.5460% (0.77 0.02 24.55) = 0.047% QG2 ILE 68 - HE2 LYS+ 20 11.34 +/- 1.01 0.212% * 2.6558% (0.81 0.02 0.02) = 0.019% QG2 ILE 101 - HE2 LYS+ 20 11.84 +/- 0.62 0.163% * 3.0928% (0.94 0.02 0.02) = 0.017% QG2 ILE 48 - HE2 LYS+ 20 14.10 +/- 0.78 0.062% * 3.0961% (0.94 0.02 0.02) = 0.007% QG1 VAL 62 - HE2 LYS+ 20 16.61 +/- 1.34 0.025% * 0.9814% (0.30 0.02 0.02) = 0.001% HG LEU 74 - HE2 LYS+ 20 17.24 +/- 1.34 0.017% * 0.9814% (0.30 0.02 0.02) = 0.001% Distance limit 5.27 A violated in 7 structures by 0.34 A, kept. Peak 1671 (0.69, 1.57, 42.22 ppm): 18 chemical-shift based assignments, quality = 0.912, support = 4.6, residual support = 88.2: O QD1 ILE 19 - HB ILE 19 2.09 +/- 0.09 83.585% * 96.1996% (0.91 4.61 88.31) = 99.923% kept O HG12 ILE 19 - HB ILE 19 2.78 +/- 0.12 16.240% * 0.3778% (0.83 0.02 88.31) = 0.076% QG2 VAL 94 - HB ILE 19 6.39 +/- 0.27 0.105% * 0.3924% (0.86 0.02 0.02) = 0.001% QG2 THR 96 - HB ILE 19 8.60 +/- 0.55 0.019% * 0.3457% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 90 8.41 +/- 0.97 0.025% * 0.1536% (0.34 0.02 0.02) = 0.000% QG2 VAL 94 - HB3 LEU 90 9.63 +/- 0.81 0.010% * 0.1443% (0.32 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LEU 90 10.70 +/- 1.39 0.007% * 0.1390% (0.30 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 19 12.47 +/- 0.60 0.002% * 0.4423% (0.97 0.02 0.02) = 0.000% QG2 ILE 68 - HB ILE 19 12.94 +/- 0.54 0.002% * 0.3924% (0.86 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 19 13.14 +/- 1.49 0.002% * 0.1543% (0.34 0.02 0.02) = 0.000% QG2 ILE 101 - HB ILE 19 15.38 +/- 0.33 0.001% * 0.4356% (0.95 0.02 0.02) = 0.000% QG2 THR 96 - HB3 LEU 90 13.13 +/- 0.91 0.002% * 0.1271% (0.28 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 19 15.58 +/- 1.19 0.001% * 0.1258% (0.27 0.02 0.02) = 0.000% QG2 ILE 68 - HB3 LEU 90 18.89 +/- 1.04 0.000% * 0.1443% (0.32 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 90 22.00 +/- 0.87 0.000% * 0.1627% (0.36 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LEU 90 24.62 +/- 0.82 0.000% * 0.1602% (0.35 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LEU 90 21.73 +/- 1.20 0.000% * 0.0567% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HB3 LEU 90 21.71 +/- 1.90 0.000% * 0.0463% (0.10 0.02 0.02) = 0.000% Distance limit 4.41 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 = 4.9, residual support = 88.3: O QG2 ILE 19 - HB ILE 19 2.11 +/- 0.01 99.994% * 99.8310% (0.96 4.90 88.31) = 100.000% kept QG2 ILE 19 - HB3 LEU 90 10.99 +/- 0.86 0.006% * 0.1690% (0.40 0.02 0.02) = 0.000% Distance limit 4.63 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 = 6.49, residual support = 111.6: O HN ILE 68 - HB ILE 68 2.55 +/- 0.13 99.985% * 99.5005% (0.64 6.49 111.60) = 100.000% kept HN GLN 102 - HB ILE 68 11.25 +/- 0.81 0.015% * 0.0688% (0.14 0.02 0.02) = 0.000% HN ASP- 36 - HB ILE 68 21.54 +/- 0.87 0.000% * 0.4306% (0.90 0.02 0.02) = 0.000% Distance limit 4.95 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 = 0.33, support = 1.79, residual support = 15.4: HZ PHE 34 - HE3 LYS+ 32 4.50 +/- 0.81 43.356% * 50.0404% (0.63 3.39 29.21) = 52.791% kept QE PHE 34 - HE3 LYS+ 32 4.40 +/- 0.40 40.552% * 47.7841% (0.63 3.24 29.21) = 47.151% HE22 GLN 102 - HE3 LYS+ 111 6.43 +/- 1.03 8.126% * 0.1788% (0.38 0.02 1.50) = 0.035% QD PHE 34 - HE3 LYS+ 32 6.09 +/- 0.68 7.516% * 0.1129% (0.24 0.02 29.21) = 0.021% HN VAL 47 - HE3 LYS+ 32 10.70 +/- 1.79 0.299% * 0.0904% (0.19 0.02 0.02) = 0.001% HZ2 TRP 51 - HE3 LYS+ 111 13.01 +/- 1.53 0.083% * 0.3158% (0.67 0.02 0.02) = 0.001% HZ2 TRP 51 - HE3 LYS+ 32 16.00 +/- 1.77 0.021% * 0.2949% (0.63 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 111 16.42 +/- 1.72 0.018% * 0.0968% (0.21 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 111 16.86 +/- 1.90 0.017% * 0.0861% (0.18 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 111 21.08 +/- 1.74 0.004% * 0.3158% (0.67 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 111 23.46 +/- 1.99 0.002% * 0.3158% (0.67 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 111 21.78 +/- 1.69 0.003% * 0.1209% (0.26 0.02 0.02) = 0.000% HE22 GLN 102 - HE3 LYS+ 32 23.25 +/- 2.01 0.002% * 0.1669% (0.35 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 32 22.13 +/- 1.27 0.003% * 0.0804% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.06 A, kept. Peak 1676 (4.98, 1.63, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.642, support = 5.0, residual support = 111.6: O HA ILE 68 - HB ILE 68 3.00 +/- 0.02 94.270% * 98.4578% (0.64 5.00 111.60) = 99.967% kept HA SER 69 - HB ILE 68 4.98 +/- 0.19 4.661% * 0.5735% (0.94 0.02 8.78) = 0.029% HA MET 97 - HB ILE 68 6.45 +/- 0.45 1.065% * 0.3710% (0.61 0.02 0.02) = 0.004% HA PRO 31 - HB ILE 68 16.49 +/- 0.53 0.004% * 0.4383% (0.71 0.02 0.02) = 0.000% HA ALA 33 - HB ILE 68 19.82 +/- 0.69 0.001% * 0.1595% (0.26 0.02 0.02) = 0.000% Distance limit 5.37 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 = 4.95, residual support = 166.9: O T HA LEU 43 - HB2 LEU 43 2.84 +/- 0.16 99.994% * 99.0442% (0.87 4.95 166.92) = 100.000% kept T HA LEU 43 - HB2 LEU 74 15.68 +/- 1.00 0.004% * 0.2780% (0.61 0.02 0.02) = 0.000% HD3 PRO 104 - HB2 LEU 74 21.19 +/- 2.54 0.001% * 0.2780% (0.61 0.02 0.02) = 0.000% HD3 PRO 104 - HB2 LEU 43 22.69 +/- 1.54 0.000% * 0.3999% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 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): 2 diagonal assignments: HB3 ASP- 115 - HB3 ASP- 115 (0.93) kept HE3 LYS+ 20 - HE3 LYS+ 20 (0.15) Peak 1684 (2.72, 2.54, 41.72 ppm): 5 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 99.818% * 96.9654% (0.84 2.00 19.06) = 99.999% kept HE3 LYS+ 120 - HB2 ASP- 115 9.43 +/- 3.47 0.182% * 0.3450% (0.30 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 ASP- 115 23.32 +/- 3.08 0.000% * 1.0730% (0.92 0.02 0.02) = 0.000% HB3 PHE 21 - HB2 ASP- 115 24.26 +/- 2.21 0.000% * 1.1154% (0.96 0.02 0.02) = 0.000% HE3 LYS+ 20 - HB2 ASP- 115 29.01 +/- 2.16 0.000% * 0.5012% (0.43 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1687 (2.63, 2.62, 41.91 ppm): 1 diagonal assignment: HE2 LYS+ 20 - HE2 LYS+ 20 (0.18) kept Peak 1688 (2.55, 2.73, 41.78 ppm): 5 chemical-shift based assignments, quality = 0.54, support = 2.0, residual support = 19.1: O T HB2 ASP- 115 - HB3 ASP- 115 1.75 +/- 0.00 99.997% * 97.3350% (0.54 2.00 19.06) = 100.000% kept HG2 PRO 112 - HB3 ASP- 115 11.12 +/- 1.87 0.003% * 0.4239% (0.24 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ASP- 115 23.41 +/- 3.25 0.000% * 1.6534% (0.92 0.02 0.02) = 0.000% HB2 ASP- 36 - HB3 ASP- 115 30.77 +/- 2.88 0.000% * 0.2653% (0.15 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 ASP- 115 32.51 +/- 2.81 0.000% * 0.3224% (0.18 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1694 (2.11, 1.16, 41.76 ppm): 32 chemical-shift based assignments, quality = 0.872, support = 5.84, residual support = 166.9: O T HB3 LEU 43 - HB2 LEU 43 1.75 +/- 0.00 99.711% * 95.0518% (0.87 5.84 166.92) = 99.999% kept HB3 GLU- 75 - HB2 LEU 74 5.25 +/- 0.57 0.170% * 0.2285% (0.61 0.02 0.97) = 0.000% HG2 PRO 112 - HB2 LEU 74 5.95 +/- 0.60 0.084% * 0.2023% (0.54 0.02 2.49) = 0.000% HG2 GLU- 45 - HB2 LEU 43 7.79 +/- 0.77 0.016% * 0.1586% (0.42 0.02 0.02) = 0.000% HB VAL 65 - HB2 LEU 43 9.21 +/- 1.51 0.007% * 0.2490% (0.67 0.02 0.02) = 0.000% HB VAL 65 - HB2 LEU 74 10.54 +/- 0.92 0.002% * 0.1807% (0.48 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 LEU 43 11.15 +/- 1.32 0.002% * 0.1123% (0.30 0.02 0.02) = 0.000% HB VAL 125 - HB2 LEU 74 13.65 +/- 3.18 0.002% * 0.0972% (0.26 0.02 0.02) = 0.000% T HB3 LEU 43 - HB2 LEU 74 14.19 +/- 1.46 0.000% * 0.2364% (0.63 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 LEU 43 14.39 +/- 1.13 0.000% * 0.2764% (0.74 0.02 0.02) = 0.000% HB2 MET 118 - HB2 LEU 74 13.64 +/- 2.12 0.001% * 0.1338% (0.36 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 LEU 43 15.32 +/- 1.41 0.000% * 0.3149% (0.84 0.02 0.02) = 0.000% HB VAL 87 - HB2 LEU 43 15.78 +/- 1.36 0.000% * 0.3007% (0.80 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 LEU 74 14.41 +/- 0.47 0.000% * 0.2005% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB2 LEU 74 13.25 +/- 1.58 0.001% * 0.0806% (0.22 0.02 0.02) = 0.000% HB VAL 87 - HB2 LEU 74 15.49 +/- 1.45 0.000% * 0.2182% (0.58 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 LEU 43 14.95 +/- 1.17 0.000% * 0.1539% (0.41 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 LEU 74 14.11 +/- 1.00 0.000% * 0.1117% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB2 LEU 74 13.81 +/- 1.20 0.000% * 0.0657% (0.18 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 LEU 43 17.70 +/- 1.40 0.000% * 0.2788% (0.75 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 LEU 43 15.43 +/- 1.11 0.000% * 0.0696% (0.19 0.02 0.02) = 0.000% HB2 ASP- 28 - HB2 LEU 43 15.73 +/- 1.04 0.000% * 0.0725% (0.19 0.02 0.02) = 0.000% HG2 GLU- 45 - HB2 LEU 74 17.76 +/- 1.31 0.000% * 0.1151% (0.31 0.02 0.02) = 0.000% HB2 MET 118 - HB2 LEU 43 22.83 +/- 3.44 0.000% * 0.1844% (0.49 0.02 0.02) = 0.000% HB VAL 105 - HB2 LEU 74 21.53 +/- 1.66 0.000% * 0.1624% (0.43 0.02 0.02) = 0.000% HB VAL 125 - HB2 LEU 43 24.42 +/- 4.45 0.000% * 0.1339% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB2 LEU 43 22.78 +/- 2.41 0.000% * 0.1111% (0.30 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 LEU 74 19.38 +/- 0.85 0.000% * 0.0505% (0.14 0.02 0.02) = 0.000% HB VAL 105 - HB2 LEU 43 25.40 +/- 1.53 0.000% * 0.2238% (0.60 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 LEU 74 21.86 +/- 1.30 0.000% * 0.0815% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB2 LEU 43 23.41 +/- 2.39 0.000% * 0.0906% (0.24 0.02 0.02) = 0.000% HB2 ASP- 28 - HB2 LEU 74 20.96 +/- 1.18 0.000% * 0.0526% (0.14 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1696 (1.59, 2.80, 41.88 ppm): 14 chemical-shift based assignments, quality = 0.906, support = 0.996, residual support = 38.2: O HD3 LYS+ 32 - HE3 LYS+ 32 2.45 +/- 0.12 81.986% * 88.9020% (0.91 1.00 38.33) = 99.598% kept HB3 LYS+ 32 - HE3 LYS+ 32 3.39 +/- 0.48 15.032% * 1.7274% (0.88 0.02 38.33) = 0.355% HG2 LYS+ 110 - HE3 LYS+ 111 7.13 +/- 1.95 2.898% * 1.1877% (0.61 0.02 0.02) = 0.047% HB ILE 19 - HE3 LYS+ 32 8.70 +/- 0.64 0.052% * 0.4803% (0.25 0.02 1.83) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 111 10.63 +/- 2.27 0.025% * 0.3215% (0.16 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 32 12.62 +/- 1.35 0.006% * 0.4288% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 111 18.46 +/- 1.67 0.001% * 0.5667% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 32 19.91 +/- 2.38 0.000% * 0.3373% (0.17 0.02 0.02) = 0.000% HB ILE 19 - HE3 LYS+ 111 20.79 +/- 2.01 0.000% * 0.4578% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE3 LYS+ 111 25.77 +/- 1.81 0.000% * 1.6465% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 32 - HE3 LYS+ 111 26.58 +/- 1.95 0.000% * 1.6948% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 32 24.01 +/- 0.80 0.000% * 0.5945% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 32 30.40 +/- 2.56 0.000% * 1.2460% (0.64 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 111 25.99 +/- 2.15 0.000% * 0.4087% (0.21 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1697 (1.63, 2.10, 41.79 ppm): 8 chemical-shift based assignments, quality = 0.782, support = 5.27, residual support = 166.9: O T HG LEU 43 - HB3 LEU 43 2.78 +/- 0.19 99.959% * 97.8485% (0.78 5.27 166.92) = 100.000% kept HG LEU 23 - HB3 LEU 43 13.01 +/- 1.26 0.012% * 0.4047% (0.85 0.02 0.02) = 0.000% HB ILE 68 - HB3 LEU 43 13.89 +/- 1.65 0.009% * 0.3711% (0.78 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB3 LEU 43 13.29 +/- 1.11 0.010% * 0.2422% (0.51 0.02 0.02) = 0.000% HG12 ILE 101 - HB3 LEU 43 14.78 +/- 1.29 0.005% * 0.3837% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 LEU 43 15.16 +/- 0.79 0.004% * 0.2595% (0.55 0.02 0.02) = 0.000% HB VAL 122 - HB3 LEU 43 19.87 +/- 2.18 0.001% * 0.3711% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 LEU 43 23.44 +/- 2.63 0.000% * 0.1190% (0.25 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1698 (1.44, 2.75, 41.95 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HD3 LYS+ 113 - HB3 ASP- 115 8.07 +/- 2.02 47.789% * 5.2296% (0.31 0.02 0.02) = 49.756% HG3 LYS+ 113 - HB3 ASP- 115 8.65 +/- 1.57 28.685% * 5.7796% (0.35 0.02 0.02) = 33.007% HD3 LYS+ 44 - HE3 LYS+ 20 12.09 +/- 1.29 4.905% * 3.8524% (0.23 0.02 0.02) = 3.762% QG2 THR 38 - HE3 LYS+ 20 12.67 +/- 0.81 3.536% * 5.3170% (0.32 0.02 0.02) = 3.743% QB ALA 91 - HE3 LYS+ 20 13.25 +/- 0.59 2.455% * 4.7368% (0.28 0.02 0.02) = 2.315% HG2 PRO 59 - HE3 LYS+ 20 14.12 +/- 2.27 2.224% * 4.1455% (0.25 0.02 0.02) = 1.836% HG3 LYS+ 55 - HE3 LYS+ 20 16.11 +/- 1.29 0.857% * 6.3515% (0.38 0.02 0.02) = 1.083% HG3 LYS+ 60 - HE3 LYS+ 20 15.31 +/- 1.14 1.229% * 4.1455% (0.25 0.02 0.02) = 1.014% HB3 LEU 67 - HE3 LYS+ 20 12.49 +/- 1.11 4.135% * 1.1298% (0.07 0.02 0.02) = 0.930% HG13 ILE 48 - HE3 LYS+ 20 15.13 +/- 0.97 1.178% * 2.7481% (0.16 0.02 0.02) = 0.645% HG LEU 90 - HE3 LYS+ 20 18.79 +/- 1.60 0.322% * 7.3223% (0.44 0.02 0.02) = 0.469% HG3 LYS+ 60 - HB3 ASP- 115 18.26 +/- 3.07 0.631% * 3.5447% (0.21 0.02 0.02) = 0.445% HD3 LYS+ 44 - HB3 ASP- 115 19.72 +/- 2.47 0.317% * 3.2940% (0.20 0.02 0.02) = 0.208% QG2 THR 38 - HB3 ASP- 115 22.01 +/- 2.17 0.159% * 4.5464% (0.27 0.02 0.02) = 0.144% HG2 PRO 59 - HB3 ASP- 115 21.36 +/- 2.99 0.200% * 3.5447% (0.21 0.02 0.02) = 0.141% HG13 ILE 48 - HB3 ASP- 115 20.71 +/- 3.38 0.252% * 2.3498% (0.14 0.02 0.02) = 0.118% QB ALA 37 - HE3 LYS+ 20 17.75 +/- 1.16 0.430% * 1.2824% (0.08 0.02 0.02) = 0.110% HB3 LEU 67 - HB3 ASP- 115 18.30 +/- 1.82 0.455% * 0.9660% (0.06 0.02 0.02) = 0.087% HG3 LYS+ 113 - HE3 LYS+ 20 25.81 +/- 2.05 0.051% * 6.7593% (0.40 0.02 0.02) = 0.069% T HD3 LYS+ 113 - HE3 LYS+ 20 26.75 +/- 2.10 0.041% * 6.1161% (0.37 0.02 0.02) = 0.050% QB ALA 37 - HB3 ASP- 115 23.68 +/- 2.18 0.102% * 1.0965% (0.07 0.02 0.02) = 0.022% QB ALA 91 - HB3 ASP- 115 29.60 +/- 2.05 0.024% * 4.0502% (0.24 0.02 0.02) = 0.019% HG3 LYS+ 55 - HB3 ASP- 115 32.32 +/- 3.36 0.013% * 5.4309% (0.32 0.02 0.02) = 0.014% HG LEU 90 - HB3 ASP- 115 35.43 +/- 3.10 0.009% * 6.2609% (0.37 0.02 0.02) = 0.012% Peak unassigned. Peak 1699 (1.39, 2.62, 42.03 ppm): 11 chemical-shift based assignments, quality = 0.694, support = 1.93, residual support = 47.7: O HD3 LYS+ 20 - HE2 LYS+ 20 2.61 +/- 0.23 92.978% * 94.7570% (0.69 1.93 47.76) = 99.984% kept HB3 LYS+ 20 - HE2 LYS+ 20 4.40 +/- 0.52 6.939% * 0.1979% (0.14 0.02 47.76) = 0.016% QB ALA 93 - HE2 LYS+ 20 9.25 +/- 0.45 0.050% * 0.7263% (0.51 0.02 0.02) = 0.000% HG13 ILE 68 - HE2 LYS+ 20 13.65 +/- 1.00 0.006% * 0.8676% (0.61 0.02 0.02) = 0.000% HG13 ILE 100 - HE2 LYS+ 20 13.61 +/- 0.91 0.005% * 0.7263% (0.51 0.02 0.02) = 0.000% HG LEU 67 - HE2 LYS+ 20 13.79 +/- 1.14 0.005% * 0.6871% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE2 LYS+ 20 12.27 +/- 1.35 0.013% * 0.1543% (0.11 0.02 0.02) = 0.000% QG2 THR 39 - HE2 LYS+ 20 16.48 +/- 0.87 0.002% * 0.6871% (0.49 0.02 0.02) = 0.000% QB ALA 37 - HE2 LYS+ 20 17.60 +/- 1.17 0.001% * 0.4869% (0.34 0.02 0.02) = 0.000% QB ALA 11 - HE2 LYS+ 20 18.37 +/- 1.33 0.001% * 0.2227% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE2 LYS+ 20 22.64 +/- 0.98 0.000% * 0.4869% (0.34 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1701 (1.20, 1.28, 41.97 ppm): 5 chemical-shift based assignments, quality = 0.42, support = 5.0, residual support = 123.7: O HB2 LEU 74 - HB3 LEU 74 1.75 +/- 0.00 99.909% * 99.0894% (0.42 5.00 123.71) = 100.000% kept HB2 LEU 67 - HB3 LEU 74 6.48 +/- 1.11 0.088% * 0.4610% (0.49 0.02 34.78) = 0.000% HG12 ILE 100 - HB3 LEU 74 11.69 +/- 1.85 0.002% * 0.1426% (0.15 0.02 0.02) = 0.000% HB2 LEU 43 - HB3 LEU 74 14.08 +/- 1.25 0.000% * 0.1256% (0.13 0.02 0.02) = 0.000% QG2 THR 106 - HB3 LEU 74 19.44 +/- 1.71 0.000% * 0.1813% (0.19 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1703 (1.18, 1.17, 41.87 ppm): 2 diagonal assignments: HB2 LEU 74 - HB2 LEU 74 (0.95) kept HB2 LEU 43 - HB2 LEU 43 (0.66) Peak 1705 (1.17, 2.10, 41.75 ppm): 5 chemical-shift based assignments, quality = 0.844, support = 5.84, residual support = 166.9: O T HB2 LEU 43 - HB3 LEU 43 1.75 +/- 0.00 99.994% * 98.9576% (0.84 5.84 166.92) = 100.000% kept QB ALA 33 - HB3 LEU 43 9.65 +/- 1.14 0.005% * 0.1534% (0.38 0.02 0.02) = 0.000% HG3 PRO 59 - HB3 LEU 43 14.77 +/- 2.20 0.000% * 0.3302% (0.82 0.02 0.02) = 0.000% T HB2 LEU 74 - HB3 LEU 43 14.19 +/- 1.46 0.000% * 0.2351% (0.58 0.02 0.02) = 0.000% QG2 THR 106 - HB3 LEU 43 24.33 +/- 1.54 0.000% * 0.3237% (0.81 0.02 0.02) = 0.000% Distance limit 4.68 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 = 0.152, support = 1.96, residual support = 34.2: QG2 VAL 40 - HB2 LEU 43 3.42 +/- 0.67 90.902% * 69.1859% (0.15 1.97 34.31) = 99.725% kept QG1 VAL 80 - HB2 LEU 43 6.15 +/- 1.13 6.109% * 1.8749% (0.41 0.02 0.02) = 0.182% QG2 VAL 125 - HB2 LEU 74 10.07 +/- 2.43 1.072% * 3.2511% (0.70 0.02 0.02) = 0.055% QG2 VAL 40 - HB2 LEU 74 7.67 +/- 0.74 1.274% * 0.6564% (0.14 0.02 0.02) = 0.013% QG2 ILE 100 - HB2 LEU 74 10.65 +/- 0.74 0.184% * 4.0242% (0.87 0.02 0.02) = 0.012% QG1 VAL 80 - HB2 LEU 74 10.06 +/- 0.68 0.207% * 1.7489% (0.38 0.02 0.02) = 0.006% QD1 LEU 90 - HB2 LEU 43 13.67 +/- 1.46 0.049% * 4.2099% (0.91 0.02 0.02) = 0.003% QG2 ILE 100 - HB2 LEU 43 14.61 +/- 0.88 0.021% * 4.3141% (0.94 0.02 0.02) = 0.001% QG2 VAL 87 - HB2 LEU 43 11.96 +/- 1.04 0.089% * 0.7037% (0.15 0.02 0.02) = 0.001% QG2 VAL 87 - HB2 LEU 74 12.44 +/- 0.68 0.063% * 0.6564% (0.14 0.02 0.02) = 0.001% QG2 VAL 125 - HB2 LEU 43 19.45 +/- 3.03 0.008% * 3.4853% (0.76 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 LEU 74 18.85 +/- 1.97 0.005% * 3.9270% (0.85 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 LEU 43 16.18 +/- 1.45 0.018% * 1.0153% (0.22 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 LEU 74 24.36 +/- 1.09 0.001% * 0.9471% (0.21 0.02 0.02) = 0.000% Distance limit 5.03 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): 14 chemical-shift based assignments, quality = 0.137, support = 0.0176, residual support = 0.659: QG2 THR 96 - HE3 LYS+ 20 5.45 +/- 0.63 93.567% * 4.1916% (0.16 0.02 0.75) = 87.850% kept QG1 VAL 40 - HE3 LYS+ 20 12.86 +/- 1.22 0.849% * 15.0758% (0.56 0.02 0.02) = 2.866% QG2 ILE 101 - HE3 LYS+ 20 11.34 +/- 0.50 1.439% * 8.2503% (0.31 0.02 0.02) = 2.660% QD1 ILE 68 - HE3 LYS+ 20 12.89 +/- 0.93 0.700% * 15.0423% (0.56 0.02 0.02) = 2.357% QG2 ILE 48 - HE3 LYS+ 20 13.39 +/- 0.55 0.502% * 10.1942% (0.38 0.02 0.02) = 1.147% HG3 LYS+ 66 - HB3 ASP- 115 13.56 +/- 3.05 1.190% * 3.7399% (0.14 0.02 0.02) = 0.997% QD1 ILE 68 - HB3 ASP- 115 13.24 +/- 1.64 0.729% * 4.6602% (0.17 0.02 0.02) = 0.761% HG3 LYS+ 66 - HE3 LYS+ 20 16.39 +/- 1.85 0.190% * 12.0717% (0.45 0.02 0.02) = 0.515% HG LEU 74 - HE3 LYS+ 20 17.85 +/- 1.31 0.094% * 11.5213% (0.43 0.02 0.02) = 0.243% QG1 VAL 40 - HB3 ASP- 115 16.41 +/- 2.21 0.229% * 4.6706% (0.17 0.02 0.02) = 0.239% HG LEU 74 - HB3 ASP- 115 16.17 +/- 2.38 0.267% * 3.5694% (0.13 0.02 0.02) = 0.214% QG2 ILE 48 - HB3 ASP- 115 18.69 +/- 2.76 0.119% * 3.1582% (0.12 0.02 0.02) = 0.084% QG2 ILE 101 - HB3 ASP- 115 18.67 +/- 2.32 0.107% * 2.5560% (0.10 0.02 0.02) = 0.061% QG2 THR 96 - HB3 ASP- 115 23.90 +/- 1.81 0.017% * 1.2986% (0.05 0.02 0.02) = 0.005% Distance limit 5.21 A violated in 13 structures by 0.40 A, eliminated. Peak unassigned. Peak 1709 (0.73, 1.29, 41.94 ppm): 8 chemical-shift based assignments, quality = 0.424, support = 5.19, residual support = 123.7: O HG LEU 74 - HB3 LEU 74 2.57 +/- 0.18 97.501% * 97.3090% (0.42 5.19 123.71) = 99.984% kept QD1 ILE 68 - HB3 LEU 74 5.25 +/- 0.78 2.211% * 0.6062% (0.69 0.02 7.52) = 0.014% QG1 VAL 40 - HB3 LEU 74 8.17 +/- 0.95 0.136% * 0.5969% (0.68 0.02 0.02) = 0.001% HG3 LYS+ 66 - HB3 LEU 74 8.29 +/- 1.23 0.132% * 0.5709% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 44 - HB3 LEU 74 12.20 +/- 1.04 0.010% * 0.1377% (0.16 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 74 15.88 +/- 1.21 0.002% * 0.3895% (0.44 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LEU 74 15.46 +/- 0.90 0.002% * 0.2814% (0.32 0.02 0.02) = 0.000% QG2 THR 96 - HB3 LEU 74 13.57 +/- 1.50 0.006% * 0.1083% (0.12 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1710 (0.75, 1.17, 41.89 ppm): 12 chemical-shift based assignments, quality = 0.468, support = 1.78, residual support = 7.87: HG3 LYS+ 44 - HB2 LEU 43 5.72 +/- 1.29 19.561% * 70.8321% (0.74 2.79 12.37) = 63.592% kept QD1 ILE 68 - HB2 LEU 74 4.90 +/- 0.68 30.020% * 25.9697% (0.43 1.73 7.52) = 35.781% QG1 VAL 40 - HB2 LEU 43 4.51 +/- 0.60 46.388% * 0.2604% (0.38 0.02 34.31) = 0.554% HG3 LYS+ 66 - HB2 LEU 74 7.74 +/- 0.76 1.642% * 0.5348% (0.78 0.02 0.02) = 0.040% QG1 VAL 40 - HB2 LEU 74 7.84 +/- 0.78 1.643% * 0.2746% (0.40 0.02 0.02) = 0.021% QG2 ILE 48 - HB2 LEU 43 9.64 +/- 0.42 0.375% * 0.2830% (0.41 0.02 0.02) = 0.005% HG3 LYS+ 44 - HB2 LEU 74 11.54 +/- 1.09 0.145% * 0.5348% (0.78 0.02 0.02) = 0.004% HG3 LYS+ 66 - HB2 LEU 43 13.39 +/- 1.30 0.060% * 0.5071% (0.74 0.02 0.02) = 0.001% QD1 ILE 68 - HB2 LEU 43 12.48 +/- 1.09 0.087% * 0.2839% (0.41 0.02 0.02) = 0.001% QG2 ILE 48 - HB2 LEU 74 15.35 +/- 1.14 0.025% * 0.2984% (0.43 0.02 0.02) = 0.000% QG2 ILE 101 - HB2 LEU 74 14.96 +/- 0.72 0.027% * 0.1136% (0.16 0.02 0.02) = 0.000% QG2 ILE 101 - HB2 LEU 43 14.93 +/- 0.74 0.027% * 0.1077% (0.16 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 11 structures by 0.83 A, eliminated. Peak unassigned. Peak 1711 (0.70, 1.62, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.681, support = 3.6, residual support = 111.6: O T QG2 ILE 68 - HB ILE 68 2.11 +/- 0.02 99.879% * 95.6507% (0.68 3.60 111.60) = 99.999% kept HG LEU 74 - HB ILE 68 7.13 +/- 0.55 0.076% * 0.3471% (0.44 0.02 7.52) = 0.000% QG2 THR 96 - HB ILE 68 8.57 +/- 1.01 0.030% * 0.7146% (0.92 0.02 0.02) = 0.000% T QG2 ILE 101 - HB ILE 68 10.67 +/- 0.56 0.006% * 0.7718% (0.99 0.02 0.02) = 0.000% QD1 ILE 19 - HB ILE 68 12.33 +/- 0.69 0.003% * 0.5916% (0.76 0.02 0.02) = 0.000% QG2 VAL 94 - HB ILE 68 13.07 +/- 1.01 0.002% * 0.5318% (0.68 0.02 0.02) = 0.000% HG12 ILE 19 - HB ILE 68 13.05 +/- 0.83 0.002% * 0.5008% (0.64 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 68 14.62 +/- 1.28 0.001% * 0.7384% (0.95 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 68 14.73 +/- 1.39 0.001% * 0.1532% (0.20 0.02 0.02) = 0.000% Distance limit 4.22 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 = 5.1, residual support = 166.9: O T QD2 LEU 43 - HB3 LEU 43 2.91 +/- 0.29 99.963% * 99.9072% (0.72 5.10 166.92) = 100.000% kept T QD2 LEU 74 - HB3 LEU 43 11.61 +/- 1.24 0.037% * 0.0928% (0.17 0.02 0.02) = 0.000% Distance limit 5.27 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 = 0.593, support = 3.38, residual support = 101.6: O T QD2 LEU 43 - HB2 LEU 43 2.53 +/- 0.39 45.236% * 65.0634% (0.97 5.55 166.92) = 60.855% kept O T QD2 LEU 74 - HB2 LEU 74 2.43 +/- 0.43 54.750% * 34.5797% (0.55 5.27 123.71) = 39.145% T QD2 LEU 43 - HB2 LEU 74 11.08 +/- 1.67 0.007% * 0.2119% (0.88 0.02 0.02) = 0.000% T QD2 LEU 74 - HB2 LEU 43 11.29 +/- 0.96 0.007% * 0.1450% (0.60 0.02 0.02) = 0.000% Distance limit 5.18 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 = 5.82, residual support = 166.9: O T QD1 LEU 43 - HB2 LEU 43 2.85 +/- 0.32 99.967% * 99.7071% (0.34 5.82 166.92) = 100.000% kept T QD1 LEU 43 - HB2 LEU 74 11.26 +/- 0.98 0.033% * 0.2929% (0.29 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1715 (9.32, 1.92, 41.46 ppm): 2 chemical-shift based assignments, quality = 0.253, support = 5.29, residual support = 67.8: O HN ILE 29 - HB ILE 29 2.31 +/- 0.15 99.692% * 99.5044% (0.25 5.29 67.76) = 99.998% kept HN ILE 29 - HB2 LEU 23 6.36 +/- 0.58 0.308% * 0.4956% (0.33 0.02 2.02) = 0.002% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1717 (2.54, 2.54, 41.71 ppm): 1 diagonal assignment: HB2 ASP- 115 - HB2 ASP- 115 (0.95) kept Peak 1722 (1.92, 1.73, 41.57 ppm): 14 chemical-shift based assignments, quality = 0.855, support = 4.97, residual support = 150.4: O T HB2 LEU 23 - HB3 LEU 23 1.75 +/- 0.00 99.810% * 97.0437% (0.86 4.97 150.41) = 100.000% kept HB3 ARG+ 53 - HB3 LEU 23 5.69 +/- 0.82 0.166% * 0.1358% (0.30 0.02 0.02) = 0.000% T HB ILE 29 - HB3 LEU 23 7.34 +/- 0.60 0.021% * 0.3945% (0.86 0.02 2.02) = 0.000% HB3 GLN 102 - HB3 LEU 23 11.14 +/- 0.92 0.002% * 0.2414% (0.53 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 LEU 23 14.99 +/- 1.12 0.000% * 0.3841% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 LEU 23 12.74 +/- 1.14 0.001% * 0.1107% (0.24 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 LEU 23 13.19 +/- 1.12 0.001% * 0.0992% (0.22 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 LEU 23 18.04 +/- 1.12 0.000% * 0.1784% (0.39 0.02 0.02) = 0.000% HB2 PRO 112 - HB3 LEU 23 19.99 +/- 1.38 0.000% * 0.2667% (0.58 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LEU 23 18.13 +/- 1.22 0.000% * 0.1297% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB3 LEU 23 21.81 +/- 1.29 0.000% * 0.3187% (0.70 0.02 0.02) = 0.000% HB2 PRO 116 - HB3 LEU 23 26.56 +/- 3.63 0.000% * 0.3042% (0.67 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 LEU 23 30.02 +/- 1.76 0.000% * 0.3042% (0.67 0.02 0.02) = 0.000% HB3 CYS 123 - HB3 LEU 23 25.28 +/- 1.50 0.000% * 0.0886% (0.19 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1723 (1.73, 1.93, 41.56 ppm): 10 chemical-shift based assignments, quality = 0.501, support = 4.97, residual support = 150.4: O T HB3 LEU 23 - HB2 LEU 23 1.75 +/- 0.00 99.977% * 97.5890% (0.50 4.97 150.41) = 100.000% kept T HB3 LEU 23 - HB ILE 29 7.34 +/- 0.60 0.021% * 0.1512% (0.19 0.02 2.02) = 0.000% HB ILE 48 - HB ILE 29 11.39 +/- 0.56 0.001% * 0.1974% (0.25 0.02 0.02) = 0.000% HB ILE 48 - HB2 LEU 23 13.99 +/- 0.47 0.000% * 0.5122% (0.65 0.02 0.02) = 0.000% HB2 GLN 16 - HB ILE 29 18.41 +/- 0.63 0.000% * 0.2197% (0.28 0.02 0.02) = 0.000% HB2 LEU 17 - HB ILE 29 16.54 +/- 0.82 0.000% * 0.0717% (0.09 0.02 0.02) = 0.000% HB2 GLN 16 - HB2 LEU 23 23.80 +/- 0.56 0.000% * 0.5699% (0.73 0.02 0.02) = 0.000% HB2 LEU 17 - HB2 LEU 23 21.67 +/- 0.33 0.000% * 0.1859% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB2 LEU 23 30.06 +/- 2.76 0.000% * 0.3630% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB ILE 29 30.65 +/- 3.14 0.000% * 0.1399% (0.18 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1724 (1.71, 1.73, 41.57 ppm): 3 chemical-shift based assignments, quality = 0.109, support = 0.0115, residual support = 0.0115: HD3 LYS+ 55 - HB3 LEU 23 13.40 +/- 1.79 67.635% * 15.9171% (0.19 0.02 0.02) = 57.626% kept HG13 ILE 19 - HB3 LEU 23 15.57 +/- 0.45 30.427% * 22.0666% (0.26 0.02 0.02) = 35.940% HB2 GLN 16 - HB3 LEU 23 24.54 +/- 0.47 1.938% * 62.0163% (0.74 0.02 0.02) = 6.434% Distance limit 5.36 A violated in 20 structures by 8.04 A, eliminated. Peak unassigned. Peak 1725 (7.54, 2.64, 41.23 ppm): 6 chemical-shift based assignments, quality = 0.532, support = 5.0, residual support = 38.1: O HN ASP- 82 - HB3 ASP- 82 2.30 +/- 0.15 99.976% * 99.3716% (0.53 5.00 38.14) = 100.000% kept HN ASP- 82 - HB3 ASP- 36 10.92 +/- 1.54 0.014% * 0.0933% (0.12 0.02 0.02) = 0.000% HD22 ASN 119 - HB3 ASP- 82 13.32 +/- 2.95 0.006% * 0.2167% (0.29 0.02 0.02) = 0.000% HN VAL 65 - HB3 ASP- 82 13.50 +/- 1.57 0.003% * 0.2167% (0.29 0.02 0.02) = 0.000% HN VAL 65 - HB3 ASP- 36 20.97 +/- 1.12 0.000% * 0.0509% (0.07 0.02 0.02) = 0.000% HD22 ASN 119 - HB3 ASP- 36 25.12 +/- 2.85 0.000% * 0.0509% (0.07 0.02 0.02) = 0.000% Distance limit 5.34 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 = 3.86, residual support = 38.1: O HN ASP- 82 - HB2 ASP- 82 3.32 +/- 0.20 99.893% * 97.7896% (0.25 3.86 38.14) = 99.999% kept HD22 ASN 119 - HB2 ASP- 82 12.73 +/- 3.12 0.083% * 1.1052% (0.54 0.02 0.02) = 0.001% HN VAL 65 - HB2 ASP- 82 14.08 +/- 1.65 0.024% * 1.1052% (0.54 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1727 (4.22, 2.65, 41.19 ppm): 30 chemical-shift based assignments, quality = 0.478, support = 3.62, residual support = 38.1: O T HA ASP- 82 - HB3 ASP- 82 3.01 +/- 0.03 99.499% * 88.8908% (0.48 3.62 38.14) = 99.999% kept HA ASN 76 - HB3 ASP- 82 8.86 +/- 0.80 0.183% * 0.1558% (0.15 0.02 0.02) = 0.000% HA GLU- 18 - HB3 ASP- 36 10.25 +/- 0.82 0.075% * 0.3242% (0.32 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 ASP- 36 11.72 +/- 2.50 0.054% * 0.3242% (0.32 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 ASP- 36 12.61 +/- 1.98 0.050% * 0.2272% (0.22 0.02 0.02) = 0.000% HA ALA 42 - HB3 ASP- 82 15.26 +/- 0.95 0.006% * 0.8432% (0.82 0.02 0.02) = 0.000% T HA ASP- 82 - HB3 ASP- 36 12.39 +/- 1.64 0.030% * 0.1710% (0.17 0.02 0.02) = 0.000% HA ASN 119 - HB3 ASP- 82 13.15 +/- 2.87 0.034% * 0.1366% (0.13 0.02 0.02) = 0.000% HA ALA 11 - HB3 ASP- 36 12.00 +/- 2.37 0.052% * 0.0695% (0.07 0.02 0.02) = 0.000% HA ALA 42 - HB3 ASP- 36 14.86 +/- 0.52 0.007% * 0.2934% (0.29 0.02 0.02) = 0.000% HA GLU- 18 - HB3 ASP- 82 18.26 +/- 1.21 0.002% * 0.9318% (0.91 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 ASP- 82 23.86 +/- 2.72 0.001% * 0.9318% (0.91 0.02 0.02) = 0.000% HA SER 49 - HB3 ASP- 82 23.56 +/- 0.89 0.000% * 0.9053% (0.88 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ASP- 82 24.07 +/- 1.05 0.000% * 1.0005% (0.97 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 ASP- 82 24.54 +/- 1.81 0.000% * 0.6530% (0.63 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 ASP- 82 24.86 +/- 2.12 0.000% * 0.6530% (0.63 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASP- 82 23.62 +/- 0.97 0.000% * 0.5356% (0.52 0.02 0.02) = 0.000% HA PRO 59 - HB3 ASP- 82 24.11 +/- 1.42 0.000% * 0.3789% (0.37 0.02 0.02) = 0.000% HA SER 49 - HB3 ASP- 36 24.78 +/- 0.54 0.000% * 0.3150% (0.31 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASP- 82 28.77 +/- 0.91 0.000% * 0.6530% (0.63 0.02 0.02) = 0.000% HA ALA 11 - HB3 ASP- 82 24.55 +/- 2.39 0.000% * 0.1998% (0.19 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASP- 36 24.67 +/- 0.55 0.000% * 0.1863% (0.18 0.02 0.02) = 0.000% HA ASN 76 - HB3 ASP- 36 20.39 +/- 1.02 0.001% * 0.0542% (0.05 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ASP- 82 28.08 +/- 2.46 0.000% * 0.1366% (0.13 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASP- 36 30.10 +/- 0.69 0.000% * 0.2272% (0.22 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ASP- 36 32.85 +/- 1.82 0.000% * 0.3481% (0.34 0.02 0.02) = 0.000% HA PRO 59 - HB3 ASP- 36 28.38 +/- 0.97 0.000% * 0.1318% (0.13 0.02 0.02) = 0.000% HA ASN 119 - HB3 ASP- 36 25.34 +/- 2.49 0.000% * 0.0475% (0.05 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 ASP- 36 33.51 +/- 2.11 0.000% * 0.2272% (0.22 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ASP- 36 36.53 +/- 1.84 0.000% * 0.0475% (0.05 0.02 0.02) = 0.000% Distance limit 5.14 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 = 2.99, residual support = 38.1: O HA ASP- 82 - HB2 ASP- 82 2.62 +/- 0.17 99.990% * 97.5869% (0.86 2.99 38.14) = 100.000% kept HA VAL 73 - HB2 ASP- 82 13.86 +/- 1.20 0.006% * 0.0902% (0.12 0.02 0.02) = 0.000% HA ALA 42 - HB2 ASP- 82 16.51 +/- 0.95 0.002% * 0.1854% (0.25 0.02 0.02) = 0.000% HA GLU- 18 - HB2 ASP- 82 19.08 +/- 1.18 0.001% * 0.2503% (0.33 0.02 0.02) = 0.000% HA GLU- 12 - HB2 ASP- 82 24.71 +/- 2.67 0.000% * 0.5570% (0.74 0.02 0.02) = 0.000% HB3 SER 49 - HB2 ASP- 82 24.59 +/- 1.10 0.000% * 0.4433% (0.59 0.02 0.02) = 0.000% HA GLU- 109 - HB2 ASP- 82 23.74 +/- 1.25 0.000% * 0.3508% (0.46 0.02 0.02) = 0.000% HA SER 49 - HB2 ASP- 82 24.43 +/- 1.12 0.000% * 0.2275% (0.30 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 ASP- 82 24.59 +/- 2.20 0.000% * 0.1029% (0.14 0.02 0.02) = 0.000% HA GLU- 10 - HB2 ASP- 82 25.17 +/- 1.79 0.000% * 0.1029% (0.14 0.02 0.02) = 0.000% HA GLU- 54 - HB2 ASP- 82 29.36 +/- 1.35 0.000% * 0.1029% (0.14 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1730 (2.97, 1.92, 41.19 ppm): 10 chemical-shift based assignments, quality = 0.898, support = 4.8, residual support = 43.6: HB2 PHE 21 - HB ILE 29 3.25 +/- 0.74 95.465% * 98.5351% (0.90 4.80 43.60) = 99.995% kept HB2 PHE 21 - HB2 LEU 23 6.05 +/- 0.34 4.252% * 0.0964% (0.21 0.02 2.65) = 0.004% HA1 GLY 58 - HB ILE 29 11.47 +/- 0.92 0.096% * 0.2192% (0.48 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 LEU 23 10.57 +/- 0.55 0.134% * 0.0515% (0.11 0.02 0.02) = 0.000% HE3 LYS+ 55 - HB ILE 29 15.33 +/- 1.61 0.022% * 0.2163% (0.47 0.02 0.02) = 0.000% HE3 LYS+ 55 - HB2 LEU 23 14.07 +/- 2.09 0.028% * 0.0508% (0.11 0.02 0.02) = 0.000% HE3 LYS+ 113 - HB ILE 29 26.33 +/- 2.99 0.001% * 0.3434% (0.75 0.02 0.02) = 0.000% HE3 LYS+ 113 - HB2 LEU 23 24.26 +/- 2.99 0.002% * 0.0807% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 117 - HB ILE 29 32.81 +/- 4.09 0.000% * 0.3292% (0.72 0.02 0.02) = 0.000% HE2 LYS+ 117 - HB2 LEU 23 32.32 +/- 3.43 0.000% * 0.0774% (0.17 0.02 0.02) = 0.000% Distance limit 5.27 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 = 3.6, residual support = 38.1: O HB3 ASP- 82 - HB2 ASP- 82 1.75 +/- 0.00 99.958% * 98.5555% (0.90 3.60 38.14) = 100.000% kept HE2 LYS+ 120 - HB2 ASP- 82 12.91 +/- 5.08 0.041% * 0.2457% (0.40 0.02 0.02) = 0.000% HB3 ASP- 36 - HB2 ASP- 82 13.95 +/- 1.59 0.001% * 0.5289% (0.87 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ASP- 82 24.84 +/- 1.16 0.000% * 0.5478% (0.90 0.02 0.02) = 0.000% HB2 ASP- 25 - HB2 ASP- 82 27.86 +/- 1.59 0.000% * 0.1220% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.17, 2.65, 41.23 ppm): 30 chemical-shift based assignments, quality = 0.941, support = 3.6, residual support = 38.1: O T HB2 ASP- 82 - HB3 ASP- 82 1.75 +/- 0.00 91.676% * 93.4458% (0.94 3.60 38.14) = 99.985% kept HB3 LYS+ 78 - HB3 ASP- 82 3.13 +/- 0.82 8.268% * 0.1524% (0.28 0.02 6.46) = 0.015% HB3 PRO 35 - HB3 ASP- 36 6.36 +/- 0.59 0.050% * 0.0824% (0.15 0.02 2.52) = 0.000% HG2 GLN 16 - HB3 ASP- 36 10.65 +/- 0.89 0.002% * 0.1134% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ASP- 82 13.97 +/- 0.79 0.000% * 0.5318% (0.96 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 82 19.62 +/- 7.00 0.001% * 0.1524% (0.28 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 82 12.88 +/- 0.59 0.001% * 0.2236% (0.41 0.02 0.02) = 0.000% T HB2 ASP- 82 - HB3 ASP- 36 13.95 +/- 1.59 0.000% * 0.1284% (0.23 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 ASP- 82 18.22 +/- 1.72 0.000% * 0.5294% (0.96 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 ASP- 82 18.03 +/- 1.46 0.000% * 0.5177% (0.94 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 ASP- 82 16.90 +/- 1.02 0.000% * 0.3325% (0.60 0.02 0.02) = 0.000% HB VAL 99 - HB3 ASP- 82 19.54 +/- 0.82 0.000% * 0.4189% (0.76 0.02 0.02) = 0.000% HB VAL 47 - HB3 ASP- 82 17.79 +/- 0.97 0.000% * 0.2254% (0.41 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ASP- 82 20.97 +/- 1.19 0.000% * 0.5290% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 36 15.16 +/- 2.07 0.000% * 0.0378% (0.07 0.02 0.02) = 0.000% HG2 GLN 16 - HB3 ASP- 82 22.42 +/- 1.34 0.000% * 0.4579% (0.83 0.02 0.02) = 0.000% HB VAL 47 - HB3 ASP- 36 19.36 +/- 0.88 0.000% * 0.0558% (0.10 0.02 0.02) = 0.000% HB VAL 99 - HB3 ASP- 36 21.50 +/- 0.86 0.000% * 0.1038% (0.19 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 82 29.96 +/- 3.29 0.000% * 0.4755% (0.86 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 82 29.19 +/- 2.76 0.000% * 0.4389% (0.80 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ASP- 82 24.15 +/- 0.90 0.000% * 0.1647% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ASP- 36 24.02 +/- 1.28 0.000% * 0.1317% (0.24 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 ASP- 36 24.74 +/- 1.11 0.000% * 0.1282% (0.23 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 ASP- 36 25.25 +/- 1.26 0.000% * 0.1312% (0.24 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 36 22.41 +/- 1.12 0.000% * 0.0554% (0.10 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ASP- 36 27.26 +/- 1.21 0.000% * 0.1310% (0.24 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 36 30.52 +/- 7.60 0.000% * 0.0378% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ASP- 36 26.71 +/- 1.17 0.000% * 0.0408% (0.07 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 36 35.91 +/- 2.22 0.000% * 0.1178% (0.21 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 36 35.71 +/- 2.13 0.000% * 0.1087% (0.20 0.02 0.02) = 0.000% Distance limit 4.33 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): 22 chemical-shift based assignments, quality = 0.934, support = 3.88, residual support = 67.8: O QG2 ILE 29 - HB ILE 29 2.12 +/- 0.01 99.337% * 96.3753% (0.93 3.88 67.76) = 99.998% kept QG2 VAL 99 - HB ILE 29 5.90 +/- 0.58 0.270% * 0.4551% (0.85 0.02 0.02) = 0.001% QG2 VAL 99 - HB2 LEU 23 5.78 +/- 0.44 0.285% * 0.1272% (0.24 0.02 35.03) = 0.000% QG2 ILE 29 - HB2 LEU 23 7.16 +/- 0.81 0.089% * 0.1390% (0.26 0.02 2.02) = 0.000% QG2 VAL 62 - HB ILE 29 12.15 +/- 0.75 0.003% * 0.4551% (0.85 0.02 0.02) = 0.000% QD1 LEU 17 - HB ILE 29 12.37 +/- 1.21 0.003% * 0.2670% (0.50 0.02 0.02) = 0.000% QG2 VAL 73 - HB ILE 29 17.22 +/- 1.30 0.000% * 0.4897% (0.92 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LEU 23 14.10 +/- 2.36 0.002% * 0.0803% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 LEU 23 14.38 +/- 0.92 0.001% * 0.1272% (0.24 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LEU 23 15.28 +/- 1.60 0.001% * 0.1369% (0.26 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LEU 23 14.50 +/- 2.34 0.001% * 0.0690% (0.13 0.02 0.02) = 0.000% QG2 VAL 80 - HB ILE 29 13.99 +/- 1.44 0.001% * 0.0687% (0.13 0.02 0.02) = 0.000% HG12 ILE 68 - HB ILE 29 15.51 +/- 1.25 0.001% * 0.1265% (0.24 0.02 0.02) = 0.000% QG1 VAL 105 - HB ILE 29 18.13 +/- 1.73 0.000% * 0.2873% (0.54 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 LEU 23 13.26 +/- 1.26 0.002% * 0.0354% (0.07 0.02 0.02) = 0.000% QG2 VAL 105 - HB ILE 29 18.54 +/- 1.74 0.000% * 0.2470% (0.46 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB ILE 29 20.15 +/- 2.17 0.000% * 0.2275% (0.43 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 LEU 23 16.21 +/- 0.89 0.001% * 0.0746% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 23 19.07 +/- 3.26 0.000% * 0.0281% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB ILE 29 23.01 +/- 3.11 0.000% * 0.1004% (0.19 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 LEU 23 17.16 +/- 1.23 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB2 LEU 23 21.25 +/- 1.47 0.000% * 0.0636% (0.12 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1738 (2.97, 2.66, 40.91 ppm): 10 chemical-shift based assignments, quality = 0.457, support = 0.0104, residual support = 0.0104: HB2 PHE 21 - HB3 ASP- 36 19.19 +/- 0.70 20.172% * 23.5914% (0.88 0.02 0.02) = 51.939% kept HE2 LYS+ 117 - HB3 ASP- 82 20.07 +/- 5.02 28.260% * 4.3152% (0.16 0.02 0.02) = 13.309% HE3 LYS+ 113 - HB3 ASP- 82 20.10 +/- 3.57 24.560% * 4.6024% (0.17 0.02 0.02) = 12.337% HB2 PHE 21 - HB3 ASP- 82 19.98 +/- 0.83 15.578% * 6.5675% (0.25 0.02 0.02) = 11.166% HA1 GLY 58 - HB3 ASP- 36 26.71 +/- 1.17 2.830% * 13.8816% (0.52 0.02 0.02) = 4.288% HE3 LYS+ 113 - HB3 ASP- 36 30.84 +/- 3.71 1.306% * 16.5325% (0.62 0.02 0.02) = 2.357% HA1 GLY 58 - HB3 ASP- 82 24.15 +/- 0.90 5.044% * 3.8644% (0.14 0.02 0.02) = 2.127% HE2 LYS+ 117 - HB3 ASP- 36 31.82 +/- 4.93 1.012% * 15.5007% (0.58 0.02 0.02) = 1.712% HE3 LYS+ 55 - HB3 ASP- 36 34.00 +/- 1.88 0.637% * 8.7175% (0.33 0.02 0.02) = 0.606% HE3 LYS+ 55 - HB3 ASP- 82 34.23 +/- 1.71 0.600% * 2.4268% (0.09 0.02 0.02) = 0.159% Distance limit 5.50 A violated in 20 structures by 13.69 A, eliminated. Peak unassigned. Peak 1739 (1.85, 1.67, 40.74 ppm): 9 chemical-shift based assignments, quality = 0.535, support = 0.0148, residual support = 0.0148: T HB2 LYS+ 66 - HB ILE 100 6.43 +/- 1.39 61.917% * 15.7278% (0.72 0.02 0.02) = 73.955% kept HB2 PRO 59 - HB ILE 100 9.47 +/- 2.26 15.446% * 9.9287% (0.46 0.02 0.02) = 11.647% T HB3 LYS+ 60 - HB ILE 100 9.79 +/- 0.89 5.689% * 17.3819% (0.80 0.02 0.02) = 7.510% T HB3 LYS+ 72 - HB ILE 100 12.10 +/- 0.71 2.141% * 17.1899% (0.79 0.02 0.02) = 2.795% HG3 LYS+ 108 - HB ILE 100 12.39 +/- 3.57 7.546% * 2.7059% (0.12 0.02 0.02) = 1.551% HG2 PRO 112 - HB ILE 100 9.76 +/- 0.66 6.351% * 3.0273% (0.14 0.02 0.02) = 1.460% HB2 PRO 104 - HB ILE 100 14.90 +/- 1.14 0.734% * 16.9245% (0.78 0.02 0.02) = 0.944% HB VAL 94 - HB ILE 100 18.94 +/- 0.71 0.117% * 14.0426% (0.65 0.02 0.02) = 0.125% HD3 LYS+ 117 - HB ILE 100 22.27 +/- 2.94 0.059% * 3.0713% (0.14 0.02 0.02) = 0.014% Distance limit 5.35 A violated in 14 structures by 1.29 A, eliminated. Peak unassigned. Peak 1740 (1.66, 2.65, 41.00 ppm): 18 chemical-shift based assignments, quality = 0.334, support = 3.43, residual support = 23.7: HB3 LYS+ 81 - HB3 ASP- 82 4.19 +/- 0.04 96.762% * 87.2900% (0.33 3.43 23.67) = 99.976% kept HB3 LYS+ 81 - HB3 ASP- 36 9.91 +/- 1.74 1.073% * 0.8732% (0.57 0.02 0.02) = 0.011% HG3 ARG+ 84 - HB3 ASP- 82 9.41 +/- 0.52 0.828% * 0.5398% (0.35 0.02 0.02) = 0.005% HB3 MET 126 - HB3 ASP- 82 19.39 +/- 6.73 0.323% * 0.6292% (0.41 0.02 0.02) = 0.002% HG13 ILE 19 - HB3 ASP- 36 9.92 +/- 0.90 0.666% * 0.2671% (0.18 0.02 0.02) = 0.002% HB3 LYS+ 66 - HB3 ASP- 82 13.46 +/- 0.69 0.093% * 0.7583% (0.50 0.02 0.02) = 0.001% HB3 MET 97 - HB3 ASP- 36 14.71 +/- 0.82 0.055% * 1.1708% (0.77 0.02 0.02) = 0.001% HG3 ARG+ 84 - HB3 ASP- 36 15.54 +/- 1.80 0.052% * 0.9272% (0.61 0.02 0.02) = 0.001% HB3 MET 97 - HB3 ASP- 82 15.02 +/- 0.97 0.050% * 0.6816% (0.45 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 ASP- 82 14.68 +/- 1.35 0.063% * 0.1555% (0.10 0.02 0.02) = 0.000% HB ILE 100 - HB3 ASP- 82 18.96 +/- 0.78 0.012% * 0.7433% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 ASP- 36 21.60 +/- 1.05 0.005% * 1.3026% (0.86 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB3 ASP- 36 21.00 +/- 1.13 0.006% * 1.0808% (0.71 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB3 ASP- 82 21.00 +/- 1.17 0.007% * 0.6292% (0.41 0.02 0.02) = 0.000% HB3 MET 126 - HB3 ASP- 36 30.22 +/- 7.39 0.004% * 1.0808% (0.71 0.02 0.02) = 0.000% HB ILE 100 - HB3 ASP- 36 24.47 +/- 0.87 0.002% * 1.2768% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 ASP- 36 33.55 +/- 1.56 0.000% * 0.3753% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 ASP- 82 33.48 +/- 1.39 0.000% * 0.2185% (0.14 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1742 (9.26, 1.67, 40.65 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 4.91, residual support = 86.9: O HN ILE 100 - HB ILE 100 2.66 +/- 0.23 100.000% *100.0000% (0.76 4.91 86.88) = 100.000% kept Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1746 (1.67, 1.67, 40.70 ppm): 1 diagonal assignment: HB ILE 100 - HB ILE 100 (0.89) kept Peak 1747 (1.40, 1.67, 40.67 ppm): 14 chemical-shift based assignments, quality = 0.944, support = 4.16, residual support = 86.9: O HG13 ILE 100 - HB ILE 100 2.51 +/- 0.15 95.831% * 96.9796% (0.94 4.16 86.88) = 99.991% kept HG13 ILE 68 - HB ILE 100 4.62 +/- 0.78 4.094% * 0.1917% (0.39 0.02 0.02) = 0.008% HG LEU 67 - HB ILE 100 9.98 +/- 0.69 0.027% * 0.4653% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB ILE 100 10.58 +/- 1.27 0.028% * 0.2453% (0.50 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB ILE 100 15.33 +/- 0.65 0.002% * 0.3895% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB ILE 100 13.60 +/- 2.02 0.008% * 0.0817% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB ILE 100 14.51 +/- 1.82 0.004% * 0.1163% (0.24 0.02 0.02) = 0.000% QB ALA 93 - HB ILE 100 18.49 +/- 0.32 0.001% * 0.4663% (0.94 0.02 0.02) = 0.000% QG2 THR 38 - HB ILE 100 16.21 +/- 0.82 0.001% * 0.1591% (0.32 0.02 0.02) = 0.000% QB ALA 37 - HB ILE 100 20.59 +/- 1.12 0.000% * 0.4304% (0.87 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 100 17.05 +/- 0.76 0.001% * 0.1163% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB ILE 100 18.61 +/- 1.51 0.001% * 0.1038% (0.21 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 100 20.32 +/- 0.58 0.000% * 0.1917% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB ILE 100 18.94 +/- 0.71 0.001% * 0.0631% (0.13 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.22, 1.66, 40.74 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 3.76, residual support = 86.9: O HG12 ILE 100 - HB ILE 100 2.69 +/- 0.27 99.868% * 99.5938% (0.83 3.76 86.88) = 99.999% kept HB2 LEU 67 - HB ILE 100 8.57 +/- 0.53 0.132% * 0.4062% (0.64 0.02 0.02) = 0.001% Distance limit 5.43 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 = 86.9: O T QG2 ILE 100 - HB ILE 100 2.11 +/- 0.02 99.995% * 98.6086% (0.82 4.44 86.88) = 100.000% kept QD1 ILE 29 - HB ILE 100 11.51 +/- 0.42 0.004% * 0.1140% (0.21 0.02 0.02) = 0.000% QG2 VAL 125 - HB ILE 100 14.96 +/- 1.15 0.001% * 0.1423% (0.26 0.02 0.02) = 0.000% QD1 LEU 90 - HB ILE 100 22.64 +/- 1.59 0.000% * 0.4591% (0.85 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB ILE 100 21.71 +/- 2.87 0.000% * 0.2104% (0.39 0.02 0.02) = 0.000% QG2 VAL 13 - HB ILE 100 25.40 +/- 0.86 0.000% * 0.3516% (0.65 0.02 0.02) = 0.000% QG1 VAL 13 - HB ILE 100 25.30 +/- 1.00 0.000% * 0.1140% (0.21 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1750 (4.60, 3.10, 40.11 ppm): 3 chemical-shift based assignments, quality = 0.752, support = 2.31, residual support = 23.3: O HA ASP- 25 - HB3 ASP- 25 2.87 +/- 0.17 99.999% * 99.2725% (0.75 2.31 23.33) = 100.000% kept HA LYS+ 72 - HB3 ASP- 25 20.34 +/- 1.26 0.001% * 0.5571% (0.49 0.02 0.02) = 0.000% HA LYS+ 78 - HB3 ASP- 25 26.47 +/- 1.24 0.000% * 0.1704% (0.15 0.02 0.02) = 0.000% Distance limit 4.81 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 = 23.3: O HA ASP- 25 - HB2 ASP- 25 2.81 +/- 0.18 99.999% * 99.3789% (0.80 2.31 23.33) = 100.000% kept HA LYS+ 72 - HB2 ASP- 25 19.23 +/- 1.13 0.001% * 0.4880% (0.46 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 ASP- 25 25.98 +/- 1.29 0.000% * 0.1330% (0.12 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1753 (2.63, 3.10, 40.14 ppm): 7 chemical-shift based assignments, quality = 0.762, support = 2.0, residual support = 23.3: O T HB2 ASP- 25 - HB3 ASP- 25 1.75 +/- 0.00 99.996% * 96.7257% (0.76 2.00 23.33) = 100.000% kept T HA1 GLY 58 - HB3 ASP- 25 10.39 +/- 1.07 0.003% * 1.0780% (0.85 0.02 0.02) = 0.000% HE2 LYS+ 20 - HB3 ASP- 25 12.28 +/- 0.74 0.001% * 0.7832% (0.62 0.02 0.02) = 0.000% HB2 PHE 34 - HB3 ASP- 25 23.88 +/- 1.00 0.000% * 0.3679% (0.29 0.02 0.02) = 0.000% HB3 ASP- 82 - HB3 ASP- 25 28.13 +/- 0.94 0.000% * 0.4434% (0.35 0.02 0.02) = 0.000% HB3 ASP- 36 - HB3 ASP- 25 29.74 +/- 0.94 0.000% * 0.3329% (0.26 0.02 0.02) = 0.000% HG2 MET 118 - HB3 ASP- 25 30.62 +/- 3.01 0.000% * 0.2689% (0.21 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1754 (3.11, 3.11, 39.97 ppm): 1 diagonal assignment: HB3 ASP- 25 - HB3 ASP- 25 (0.33) kept Peak 1755 (3.11, 2.62, 40.08 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 2.0, residual support = 23.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 99.995% * 97.9765% (0.69 2.00 23.33) = 100.000% kept HA VAL 47 - HB2 ASP- 25 11.57 +/- 1.21 0.002% * 0.4812% (0.34 0.02 0.02) = 0.000% T HA1 GLY 58 - HB2 ASP- 25 10.90 +/- 1.23 0.002% * 0.2864% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 ASP- 25 18.74 +/- 5.22 0.001% * 0.4064% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 23.15 +/- 1.26 0.000% * 0.4432% (0.31 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 31.72 +/- 3.89 0.000% * 0.4064% (0.28 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1756 (2.99, 2.98, 39.88 ppm): 1 diagonal assignment: HB2 PHE 21 - HB2 PHE 21 (0.29) kept Peak 1757 (2.76, 2.98, 39.80 ppm): 3 chemical-shift based assignments, quality = 0.256, support = 3.24, residual support = 25.5: HE3 LYS+ 20 - HB2 PHE 21 4.06 +/- 0.22 99.700% * 98.0476% (0.26 3.25 25.48) = 99.996% kept T HA1 GLY 58 - HB2 PHE 21 10.88 +/- 0.76 0.297% * 1.3481% (0.57 0.02 0.02) = 0.004% HB2 ASN 119 - HB2 PHE 21 24.36 +/- 2.39 0.003% * 0.6043% (0.26 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1758 (0.95, 2.97, 39.90 ppm): 11 chemical-shift based assignments, quality = 0.204, support = 2.79, residual support = 27.0: QG2 ILE 29 - HB2 PHE 21 3.22 +/- 0.71 51.603% * 59.6068% (0.33 4.51 43.60) = 61.985% kept QG2 VAL 99 - HB2 PHE 21 3.26 +/- 0.20 48.290% * 39.0638% (0.28 3.53 18.58) = 38.015% QG2 VAL 62 - HB2 PHE 21 11.10 +/- 0.95 0.033% * 0.2507% (0.31 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 PHE 21 11.69 +/- 0.83 0.023% * 0.1607% (0.20 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 PHE 21 14.68 +/- 1.33 0.006% * 0.2627% (0.33 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 PHE 21 12.49 +/- 1.14 0.017% * 0.0818% (0.10 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 PHE 21 12.46 +/- 1.18 0.018% * 0.0464% (0.06 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 PHE 21 16.72 +/- 1.60 0.003% * 0.1714% (0.21 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 PHE 21 17.20 +/- 1.56 0.003% * 0.1500% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB2 PHE 21 17.57 +/- 1.54 0.002% * 0.1394% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 PHE 21 20.30 +/- 3.01 0.001% * 0.0661% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1759 (0.95, 2.74, 39.91 ppm): 10 chemical-shift based assignments, quality = 0.238, support = 3.95, residual support = 18.6: QG2 VAL 99 - HB3 PHE 21 1.91 +/- 0.17 99.078% * 97.5060% (0.24 3.95 18.58) = 99.995% kept QG2 ILE 29 - HB3 PHE 21 4.54 +/- 0.61 0.907% * 0.4938% (0.24 0.02 43.60) = 0.005% QG2 VAL 62 - HB3 PHE 21 10.79 +/- 0.98 0.006% * 0.4360% (0.21 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 PHE 21 13.28 +/- 1.31 0.001% * 0.4818% (0.23 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 PHE 21 11.67 +/- 0.80 0.002% * 0.2340% (0.11 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 PHE 21 10.83 +/- 1.13 0.004% * 0.1033% (0.05 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 PHE 21 15.99 +/- 1.68 0.001% * 0.2541% (0.12 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 PHE 21 16.52 +/- 1.55 0.000% * 0.2146% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 PHE 21 16.30 +/- 1.42 0.000% * 0.1959% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 PHE 21 18.79 +/- 2.96 0.000% * 0.0805% (0.04 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1760 (2.99, 2.76, 39.84 ppm): 5 chemical-shift based assignments, quality = 0.04, support = 3.52, residual support = 42.0: O HB2 PHE 21 - HB3 PHE 21 1.75 +/- 0.00 99.998% * 96.9821% (0.04 3.52 42.03) = 100.000% kept HA1 GLY 58 - HB3 PHE 21 10.89 +/- 0.82 0.002% * 0.4560% (0.03 0.02 0.02) = 0.000% HE3 LYS+ 55 - HB3 PHE 21 17.73 +/- 1.65 0.000% * 0.9072% (0.07 0.02 0.02) = 0.000% HE3 LYS+ 113 - HB3 PHE 21 22.18 +/- 2.93 0.000% * 0.8154% (0.06 0.02 0.02) = 0.000% HE2 LYS+ 117 - HB3 PHE 21 28.92 +/- 3.50 0.000% * 0.8393% (0.06 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1762 (3.15, 3.15, 39.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1763 (3.15, 2.89, 39.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1764 (2.91, 3.15, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1765 (8.23, 4.37, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1766 (8.24, 1.74, 38.80 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 6.06, residual support = 53.0: HN SER 49 - HB ILE 48 2.90 +/- 0.32 99.683% * 97.1584% (0.68 6.06 53.02) = 99.999% kept HN GLY 58 - HB ILE 48 8.02 +/- 1.03 0.292% * 0.3902% (0.82 0.02 0.02) = 0.001% HN LEU 67 - HB ILE 48 13.31 +/- 1.26 0.016% * 0.4312% (0.91 0.02 0.02) = 0.000% HN LYS+ 81 - HB ILE 48 17.89 +/- 0.84 0.003% * 0.4312% (0.91 0.02 0.02) = 0.000% HN ASP- 115 - HB ILE 48 21.24 +/- 3.90 0.002% * 0.3570% (0.75 0.02 0.02) = 0.000% HN THR 106 - HB ILE 48 22.05 +/- 1.94 0.001% * 0.3902% (0.82 0.02 0.02) = 0.000% HN VAL 105 - HB ILE 48 18.40 +/- 1.21 0.002% * 0.0818% (0.17 0.02 0.02) = 0.000% HN GLU- 12 - HB ILE 48 25.81 +/- 1.55 0.000% * 0.4579% (0.97 0.02 0.02) = 0.000% HN VAL 94 - HB ILE 48 20.24 +/- 0.56 0.001% * 0.0925% (0.20 0.02 0.02) = 0.000% HN GLN 16 - HB ILE 48 23.48 +/- 0.56 0.000% * 0.2094% (0.44 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1767 (8.20, 2.80, 38.93 ppm): 21 chemical-shift based assignments, quality = 0.317, support = 1.4, residual support = 5.99: O HN ASN 119 - HB2 ASN 119 3.55 +/- 0.42 42.311% * 58.6668% (0.55 2.46 10.48) = 57.132% kept O HN ASN 119 - HB3 ASN 119 3.40 +/- 0.24 51.845% * 35.8750% (0.40 2.06 10.48) = 42.808% HN LYS+ 117 - HB3 ASN 119 6.45 +/- 1.72 3.735% * 0.4164% (0.48 0.02 0.02) = 0.036% HN LYS+ 117 - HB2 ASN 119 6.68 +/- 1.35 1.768% * 0.5706% (0.66 0.02 0.02) = 0.023% HN VAL 94 - HB3 ASN 89 10.84 +/- 1.75 0.219% * 0.1103% (0.13 0.02 0.02) = 0.001% HN ALA 11 - HB3 ASN 89 10.32 +/- 1.29 0.101% * 0.1592% (0.18 0.02 0.02) = 0.000% HN ALA 33 - HB3 ASN 89 13.80 +/- 1.33 0.013% * 0.2328% (0.27 0.02 0.02) = 0.000% HN GLU- 45 - HB2 ASN 119 21.78 +/- 2.76 0.001% * 0.4153% (0.48 0.02 0.02) = 0.000% HN GLU- 45 - HB3 ASN 119 21.66 +/- 2.82 0.001% * 0.3031% (0.35 0.02 0.02) = 0.000% HN VAL 105 - HB2 ASN 119 22.57 +/- 3.69 0.001% * 0.2784% (0.32 0.02 0.02) = 0.000% HN VAL 105 - HB3 ASN 119 22.14 +/- 3.73 0.002% * 0.2031% (0.24 0.02 0.02) = 0.000% HN GLU- 45 - HB3 ASN 89 20.00 +/- 2.20 0.001% * 0.1787% (0.21 0.02 0.02) = 0.000% HN ALA 33 - HB2 ASN 119 31.59 +/- 2.43 0.000% * 0.5410% (0.63 0.02 0.02) = 0.000% HN ASN 119 - HB3 ASN 89 28.24 +/- 3.68 0.000% * 0.2056% (0.24 0.02 0.02) = 0.000% HN ALA 33 - HB3 ASN 119 31.51 +/- 2.17 0.000% * 0.3948% (0.46 0.02 0.02) = 0.000% HN VAL 94 - HB2 ASN 119 30.39 +/- 2.23 0.000% * 0.2564% (0.30 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 ASN 89 31.82 +/- 3.66 0.000% * 0.2456% (0.28 0.02 0.02) = 0.000% HN VAL 94 - HB3 ASN 119 30.25 +/- 1.92 0.000% * 0.1871% (0.22 0.02 0.02) = 0.000% HN ALA 11 - HB2 ASN 119 35.61 +/- 2.60 0.000% * 0.3700% (0.43 0.02 0.02) = 0.000% HN ALA 11 - HB3 ASN 119 35.60 +/- 2.44 0.000% * 0.2700% (0.31 0.02 0.02) = 0.000% HN VAL 105 - HB3 ASN 89 35.23 +/- 2.59 0.000% * 0.1198% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1768 (7.64, 2.80, 38.93 ppm): 12 chemical-shift based assignments, quality = 0.292, support = 1.0, residual support = 4.86: O HD21 ASN 89 - HB3 ASN 89 2.75 +/- 0.55 99.954% * 86.1189% (0.29 1.00 4.86) = 100.000% kept HN TYR 83 - HB2 ASN 119 15.28 +/- 2.68 0.015% * 0.7049% (0.12 0.02 0.02) = 0.000% HN TYR 83 - HB3 ASN 119 15.34 +/- 2.75 0.011% * 0.6347% (0.11 0.02 0.02) = 0.000% HN TYR 83 - HB3 ASN 89 13.56 +/- 2.61 0.019% * 0.3416% (0.06 0.02 0.02) = 0.000% HD21 ASN 89 - HB2 ASN 119 27.49 +/- 3.53 0.000% * 3.5542% (0.60 0.02 0.02) = 0.000% HD21 ASN 89 - HB3 ASN 119 27.43 +/- 3.91 0.000% * 3.1999% (0.54 0.02 0.02) = 0.000% HD21 ASN 57 - HB3 ASN 119 28.45 +/- 3.21 0.000% * 1.5610% (0.26 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 ASN 119 28.80 +/- 3.14 0.000% * 1.7338% (0.29 0.02 0.02) = 0.000% HN ASP- 25 - HB2 ASN 119 26.91 +/- 2.49 0.000% * 0.5496% (0.09 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 119 26.57 +/- 2.32 0.000% * 0.4948% (0.08 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 89 25.87 +/- 2.51 0.000% * 0.2663% (0.05 0.02 0.02) = 0.000% HD21 ASN 57 - HB3 ASN 89 33.56 +/- 2.59 0.000% * 0.8402% (0.14 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1769 (7.07, 2.33, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 3.74, residual support = 70.1: O T QD TYR 83 - HB2 TYR 83 2.41 +/- 0.16 99.988% * 99.8638% (0.30 3.74 70.15) = 100.000% kept QE PHE 21 - HB2 TYR 83 10.94 +/- 0.49 0.012% * 0.1362% (0.08 0.02 0.02) = 0.000% Distance limit 5.20 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 = 0.508, support = 1.72, residual support = 7.63: O HD21 ASN 119 - HB2 ASN 119 3.63 +/- 0.70 35.872% * 80.5820% (0.70 2.36 10.48) = 72.836% kept O HD21 ASN 119 - HB3 ASN 119 3.24 +/- 0.54 64.093% * 16.8200% (0.27 1.27 10.48) = 27.164% HD22 ASN 15 - HB3 ASN 89 14.30 +/- 1.24 0.018% * 0.1615% (0.16 0.02 0.02) = 0.000% QD PHE 21 - HB3 ASN 89 15.15 +/- 2.15 0.014% * 0.1738% (0.18 0.02 0.02) = 0.000% QD PHE 21 - HB2 ASN 119 20.27 +/- 2.05 0.001% * 0.7884% (0.81 0.02 0.02) = 0.000% QD PHE 21 - HB3 ASN 119 20.08 +/- 1.88 0.001% * 0.3064% (0.31 0.02 0.02) = 0.000% HD21 ASN 119 - HB3 ASN 89 26.80 +/- 3.60 0.000% * 0.1504% (0.15 0.02 0.02) = 0.000% HD22 ASN 15 - HB2 ASN 119 36.25 +/- 2.57 0.000% * 0.7327% (0.75 0.02 0.02) = 0.000% HD22 ASN 15 - HB3 ASN 119 36.12 +/- 2.30 0.000% * 0.2848% (0.29 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): 18 chemical-shift based assignments, quality = 0.0443, support = 0.0115, residual support = 0.0115: HA GLN 16 - HB3 ASN 89 8.49 +/- 0.48 82.267% * 1.3905% (0.08 0.02 0.02) = 57.441% kept HA LYS+ 20 - HB3 ASN 89 14.84 +/- 2.29 5.440% * 4.4950% (0.25 0.02 0.02) = 12.279% HA THR 39 - HB3 ASN 89 15.76 +/- 2.32 3.888% * 3.4429% (0.19 0.02 0.02) = 6.722% HA THR 39 - HB2 ASN 119 18.97 +/- 2.63 0.928% * 10.7144% (0.59 0.02 0.02) = 4.996% HA THR 61 - HB2 ASN 119 20.07 +/- 3.26 1.118% * 8.5035% (0.47 0.02 0.02) = 4.773% HA THR 61 - HB3 ASN 119 19.82 +/- 3.50 1.432% * 4.0775% (0.23 0.02 0.02) = 2.933% HA VAL 99 - HB2 ASN 119 18.91 +/- 2.22 0.870% * 6.2856% (0.35 0.02 0.02) = 2.745% HA THR 39 - HB3 ASN 119 19.00 +/- 2.40 0.882% * 5.1376% (0.29 0.02 0.02) = 2.276% HA2 GLY 30 - HB3 ASN 89 18.71 +/- 2.10 1.035% * 3.7629% (0.21 0.02 0.02) = 1.955% HA VAL 99 - HB3 ASN 119 18.63 +/- 1.96 0.949% * 3.0140% (0.17 0.02 0.02) = 1.437% HA LYS+ 20 - HB2 ASN 119 26.14 +/- 2.29 0.112% * 13.9888% (0.78 0.02 0.02) = 0.787% HA VAL 99 - HB3 ASN 89 19.94 +/- 2.45 0.722% * 2.0197% (0.11 0.02 0.02) = 0.733% HA LYS+ 20 - HB3 ASN 119 25.95 +/- 2.03 0.115% * 6.7077% (0.37 0.02 0.02) = 0.387% HA2 GLY 30 - HB2 ASN 119 31.89 +/- 2.32 0.032% * 11.7104% (0.65 0.02 0.02) = 0.189% HA THR 61 - HB3 ASN 89 26.65 +/- 2.89 0.121% * 2.7324% (0.15 0.02 0.02) = 0.167% HA2 GLY 30 - HB3 ASN 119 31.70 +/- 2.09 0.033% * 5.6152% (0.31 0.02 0.02) = 0.094% HA GLN 16 - HB2 ASN 119 33.24 +/- 2.47 0.027% * 4.3272% (0.24 0.02 0.02) = 0.059% HA GLN 16 - HB3 ASN 119 33.19 +/- 2.20 0.027% * 2.0749% (0.12 0.02 0.02) = 0.028% Distance limit 4.46 A violated in 20 structures by 4.03 A, eliminated. Peak unassigned. Peak 1772 (3.35, 3.35, 39.08 ppm): 1 diagonal assignment: HB3 TYR 83 - HB3 TYR 83 (0.40) kept Peak 1773 (3.35, 2.33, 39.07 ppm): 1 chemical-shift based assignment, quality = 0.396, support = 3.0, residual support = 70.1: O T HB3 TYR 83 - HB2 TYR 83 1.75 +/- 0.00 100.000% *100.0000% (0.40 3.00 70.15) = 100.000% kept Distance limit 4.46 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): 6 chemical-shift based assignments, quality = 0.455, support = 3.0, residual support = 70.1: O T HB2 TYR 83 - HB3 TYR 83 1.75 +/- 0.00 99.993% * 97.9376% (0.45 3.00 70.15) = 100.000% kept HB3 PRO 86 - HB3 TYR 83 9.17 +/- 0.79 0.006% * 0.3242% (0.23 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 TYR 83 12.54 +/- 0.64 0.001% * 0.5701% (0.40 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 TYR 83 15.96 +/- 1.11 0.000% * 0.6548% (0.46 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 TYR 83 21.28 +/- 0.83 0.000% * 0.3966% (0.28 0.02 0.02) = 0.000% HG3 GLU- 50 - HB3 TYR 83 21.80 +/- 0.78 0.000% * 0.1167% (0.08 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.494, support = 3.04, residual support = 89.0: O HG12 ILE 48 - HB ILE 48 2.66 +/- 0.29 51.032% * 49.9020% (0.97 5.98 174.67) = 50.934% kept O T QD1 ILE 48 - HB ILE 48 2.68 +/- 0.49 48.968% * 50.0980% (0.97 6.00 174.67) = 49.066% Distance limit 5.48 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 = 6.59, residual support = 174.7: O HN ILE 48 - HB ILE 48 2.20 +/- 0.20 98.600% * 98.6076% (0.66 6.59 174.67) = 99.995% kept HN VAL 47 - HB ILE 48 4.54 +/- 0.20 1.343% * 0.3488% (0.77 0.02 21.74) = 0.005% HZ2 TRP 51 - HB ILE 48 8.49 +/- 0.84 0.035% * 0.1211% (0.27 0.02 0.02) = 0.000% QD PHE 34 - HB ILE 48 12.12 +/- 0.64 0.004% * 0.3163% (0.70 0.02 0.02) = 0.000% QE PHE 34 - HB ILE 48 10.71 +/- 0.78 0.010% * 0.1211% (0.27 0.02 0.02) = 0.000% HZ PHE 34 - HB ILE 48 11.35 +/- 0.99 0.007% * 0.1211% (0.27 0.02 0.02) = 0.000% HN ARG+ 84 - HB ILE 48 19.72 +/- 1.28 0.000% * 0.3639% (0.81 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1792 (2.99, 2.98, 38.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1795 (1.80, 1.80, 38.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1798 (1.47, 1.80, 38.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1799 (0.82, 1.80, 38.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1800 (0.73, 1.74, 38.76 ppm): 7 chemical-shift based assignments, quality = 0.697, support = 6.41, residual support = 174.7: O QG2 ILE 48 - HB ILE 48 2.12 +/- 0.02 99.968% * 98.0870% (0.70 6.41 174.67) = 100.000% kept QG1 VAL 40 - HB ILE 48 9.75 +/- 1.33 0.018% * 0.4095% (0.93 0.02 0.02) = 0.000% QG2 ILE 101 - HB ILE 48 10.50 +/- 0.66 0.007% * 0.2725% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB ILE 48 12.45 +/- 1.62 0.004% * 0.2745% (0.62 0.02 0.02) = 0.000% QD1 ILE 68 - HB ILE 48 13.58 +/- 1.43 0.002% * 0.4014% (0.91 0.02 0.02) = 0.000% QG2 THR 96 - HB ILE 48 15.47 +/- 0.82 0.001% * 0.1745% (0.40 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 48 18.63 +/- 1.40 0.000% * 0.3806% (0.87 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1801 (7.42, 2.06, 37.59 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN THR 61 - HG3 GLU- 64 2.52 +/- 0.59 38.998% * 44.2979% (0.22 2.20 9.25) = 48.650% HN GLU- 64 - HG3 GLU- 64 2.52 +/- 0.60 38.876% * 41.8098% (0.12 3.85 20.15) = 45.774% HN THR 61 - HG2 GLU- 64 3.20 +/- 0.86 14.285% * 13.8231% (0.07 2.15 9.25) = 5.561% HN GLU- 64 - HG2 GLU- 64 3.53 +/- 0.58 7.841% * 0.0692% (0.04 0.02 20.15) = 0.015% Peak unassigned. Peak 1802 (4.27, 2.28, 37.56 ppm): 42 chemical-shift based assignments, quality = 0.123, support = 2.03, residual support = 13.6: O HA GLU- 64 - HG2 GLU- 64 3.72 +/- 0.55 36.558% * 65.6091% (0.18 2.99 20.15) = 67.637% kept O HA GLU- 64 - HG3 GLU- 64 3.52 +/- 0.19 46.507% * 24.5513% (0.08 2.63 20.15) = 32.198% HA VAL 65 - HG2 GLU- 64 5.28 +/- 0.82 7.115% * 0.5234% (0.22 0.02 10.64) = 0.105% HA VAL 65 - HG3 GLU- 64 5.21 +/- 0.78 7.282% * 0.2228% (0.09 0.02 10.64) = 0.046% HD3 PRO 59 - HG2 GLU- 64 8.50 +/- 1.44 0.435% * 0.5234% (0.22 0.02 0.02) = 0.006% HA PRO 59 - HG2 GLU- 64 8.03 +/- 1.24 0.753% * 0.1038% (0.04 0.02 0.02) = 0.002% HD3 PRO 59 - HG3 GLU- 64 8.63 +/- 1.20 0.344% * 0.2228% (0.09 0.02 0.02) = 0.002% HA GLU- 75 - HG2 GLU- 64 10.18 +/- 1.03 0.092% * 0.4200% (0.17 0.02 0.02) = 0.001% HA PRO 59 - HG3 GLU- 64 8.28 +/- 1.03 0.523% * 0.0442% (0.02 0.02 0.02) = 0.001% HA GLU- 75 - HG3 GLU- 64 10.48 +/- 0.48 0.071% * 0.1788% (0.07 0.02 0.02) = 0.000% HA ASN 119 - HG2 GLU- 64 15.77 +/- 3.43 0.029% * 0.2553% (0.11 0.02 0.02) = 0.000% HA THR 106 - HG2 GLU- 64 14.21 +/- 2.01 0.018% * 0.2760% (0.11 0.02 0.02) = 0.000% HA ASN 76 - HG2 GLU- 64 12.87 +/- 1.25 0.021% * 0.2352% (0.10 0.02 0.02) = 0.000% HB3 SER 49 - HG2 GLU- 64 11.57 +/- 0.78 0.045% * 0.0970% (0.04 0.02 0.02) = 0.000% HA VAL 122 - HG2 GLU- 64 16.14 +/- 1.97 0.008% * 0.4704% (0.20 0.02 0.02) = 0.000% HA PRO 52 - HG2 GLU- 64 16.24 +/- 1.42 0.006% * 0.5234% (0.22 0.02 0.02) = 0.000% HA CYS 121 - HG2 GLU- 64 15.09 +/- 2.18 0.011% * 0.2553% (0.11 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 64 10.91 +/- 0.59 0.060% * 0.0413% (0.02 0.02 0.02) = 0.000% HB3 CYS 121 - HG2 GLU- 64 16.13 +/- 2.55 0.007% * 0.3393% (0.14 0.02 0.02) = 0.000% HA GLU- 107 - HG2 GLU- 64 16.13 +/- 2.02 0.008% * 0.2553% (0.11 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 64 16.14 +/- 3.22 0.019% * 0.1087% (0.05 0.02 0.02) = 0.000% HA GLU- 56 - HG2 GLU- 64 15.78 +/- 1.14 0.007% * 0.2760% (0.11 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 64 13.09 +/- 0.81 0.019% * 0.1001% (0.04 0.02 0.02) = 0.000% HA THR 106 - HG3 GLU- 64 15.15 +/- 2.33 0.014% * 0.1175% (0.05 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLU- 64 15.97 +/- 1.20 0.007% * 0.2228% (0.09 0.02 0.02) = 0.000% HA VAL 122 - HG3 GLU- 64 16.77 +/- 1.71 0.006% * 0.2003% (0.08 0.02 0.02) = 0.000% HA CYS 121 - HG3 GLU- 64 15.58 +/- 1.83 0.008% * 0.1087% (0.05 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 64 15.50 +/- 0.95 0.007% * 0.1175% (0.05 0.02 0.02) = 0.000% HB3 CYS 121 - HG3 GLU- 64 16.56 +/- 2.28 0.006% * 0.1445% (0.06 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 64 17.09 +/- 2.20 0.006% * 0.1087% (0.05 0.02 0.02) = 0.000% HA SER 85 - HG2 GLU- 64 21.38 +/- 1.70 0.001% * 0.5234% (0.22 0.02 0.02) = 0.000% HA ARG+ 84 - HG2 GLU- 64 21.39 +/- 1.39 0.001% * 0.5234% (0.22 0.02 0.02) = 0.000% HA VAL 94 - HG2 GLU- 64 24.16 +/- 0.99 0.000% * 0.5199% (0.22 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 64 21.39 +/- 1.56 0.001% * 0.2228% (0.09 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 GLU- 64 21.45 +/- 1.19 0.001% * 0.2228% (0.09 0.02 0.02) = 0.000% HA VAL 94 - HG3 GLU- 64 23.91 +/- 1.11 0.001% * 0.2213% (0.09 0.02 0.02) = 0.000% HA LEU 90 - HG2 GLU- 64 28.19 +/- 1.25 0.000% * 0.4381% (0.18 0.02 0.02) = 0.000% HA ASP- 36 - HG2 GLU- 64 23.67 +/- 1.20 0.001% * 0.1458% (0.06 0.02 0.02) = 0.000% HA ASP- 36 - HG3 GLU- 64 23.15 +/- 1.14 0.001% * 0.0621% (0.03 0.02 0.02) = 0.000% HA LEU 90 - HG3 GLU- 64 27.86 +/- 1.16 0.000% * 0.1865% (0.08 0.02 0.02) = 0.000% HA ALA 11 - HG2 GLU- 64 33.90 +/- 1.71 0.000% * 0.1969% (0.08 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 64 33.38 +/- 1.78 0.000% * 0.0838% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1803 (4.27, 2.06, 37.52 ppm): 24 chemical-shift based assignments, quality = 0.182, support = 2.63, residual support = 20.1: O HA GLU- 64 - HG3 GLU- 64 3.52 +/- 0.19 86.020% * 90.4224% (0.18 2.63 20.15) = 99.884% kept HA VAL 65 - HG3 GLU- 64 5.21 +/- 0.78 11.988% * 0.6870% (0.18 0.02 10.64) = 0.106% HD3 PRO 59 - HG3 GLU- 64 8.63 +/- 1.20 0.574% * 0.6571% (0.17 0.02 0.02) = 0.005% HA PRO 59 - HG3 GLU- 64 8.28 +/- 1.03 0.968% * 0.2428% (0.06 0.02 0.02) = 0.003% HA GLU- 75 - HG3 GLU- 64 10.48 +/- 0.48 0.130% * 0.6734% (0.18 0.02 0.02) = 0.001% HA ASN 119 - HG3 GLU- 64 16.14 +/- 3.22 0.035% * 0.4890% (0.13 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 64 13.09 +/- 0.81 0.036% * 0.4605% (0.12 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 64 10.91 +/- 0.59 0.108% * 0.1505% (0.04 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLU- 64 15.97 +/- 1.20 0.012% * 0.6571% (0.17 0.02 0.02) = 0.000% HA THR 106 - HG3 GLU- 64 15.15 +/- 2.33 0.030% * 0.2428% (0.06 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 64 15.50 +/- 0.95 0.013% * 0.5169% (0.14 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 64 17.09 +/- 2.20 0.013% * 0.4890% (0.13 0.02 0.02) = 0.000% HA VAL 122 - HG3 GLU- 64 16.77 +/- 1.71 0.010% * 0.5169% (0.14 0.02 0.02) = 0.000% HB3 CYS 121 - HG3 GLU- 64 16.56 +/- 2.28 0.011% * 0.3192% (0.08 0.02 0.02) = 0.000% HA CYS 121 - HG3 GLU- 64 15.58 +/- 1.83 0.016% * 0.2197% (0.06 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 64 15.97 +/- 2.17 0.018% * 0.1098% (0.03 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 64 15.70 +/- 1.67 0.014% * 0.1098% (0.03 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 64 21.39 +/- 1.56 0.002% * 0.6571% (0.17 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 GLU- 64 21.45 +/- 1.19 0.002% * 0.6571% (0.17 0.02 0.02) = 0.000% HA VAL 94 - HG3 GLU- 64 23.91 +/- 1.11 0.001% * 0.6384% (0.17 0.02 0.02) = 0.000% HA LEU 90 - HG3 GLU- 64 27.86 +/- 1.16 0.000% * 0.4605% (0.12 0.02 0.02) = 0.000% HA ASP- 36 - HG3 GLU- 64 23.15 +/- 1.14 0.001% * 0.1098% (0.03 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 64 33.38 +/- 1.78 0.000% * 0.4030% (0.11 0.02 0.02) = 0.000% HA GLU- 10 - HG3 GLU- 64 33.84 +/- 1.29 0.000% * 0.1098% (0.03 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1804 (2.29, 2.05, 37.57 ppm): 12 chemical-shift based assignments, quality = 0.066, support = 2.63, residual support = 20.2: O T HG2 GLU- 64 - HG3 GLU- 64 1.75 +/- 0.00 99.980% * 84.4570% (0.07 2.63 20.15) = 100.000% kept HB2 LYS+ 44 - HG3 GLU- 64 9.32 +/- 0.92 0.005% * 2.0689% (0.21 0.02 0.02) = 0.000% HB3 PRO 116 - HG3 GLU- 64 13.39 +/- 4.53 0.004% * 1.6714% (0.17 0.02 0.02) = 0.000% T HG3 GLU- 75 - HG3 GLU- 64 9.39 +/- 1.40 0.006% * 0.8991% (0.09 0.02 0.02) = 0.000% T HA1 GLY 58 - HG3 GLU- 64 9.97 +/- 0.91 0.004% * 1.1185% (0.12 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 64 13.39 +/- 1.00 0.001% * 2.0595% (0.21 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 GLU- 64 14.57 +/- 1.16 0.000% * 1.2837% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 117 - HG3 GLU- 64 16.67 +/- 4.25 0.000% * 0.8991% (0.09 0.02 0.02) = 0.000% HB VAL 80 - HG3 GLU- 64 18.32 +/- 1.36 0.000% * 0.7460% (0.08 0.02 0.02) = 0.000% HB2 PRO 86 - HG3 GLU- 64 24.16 +/- 1.99 0.000% * 2.0189% (0.21 0.02 0.02) = 0.000% T HB3 PRO 35 - HG3 GLU- 64 24.69 +/- 1.04 0.000% * 2.1698% (0.22 0.02 0.02) = 0.000% HB3 PRO 86 - HG3 GLU- 64 23.17 +/- 2.10 0.000% * 0.6081% (0.06 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1805 (2.05, 2.28, 37.45 ppm): 1 diagonal assignment: HG3 GLU- 64 - HG3 GLU- 64 (0.02) kept Peak 1806 (2.05, 2.06, 37.58 ppm): 1 diagonal assignment: HG3 GLU- 64 - HG3 GLU- 64 (0.10) kept Peak 1807 (0.36, 4.33, 37.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1808 (7.64, 2.89, 37.38 ppm): 3 chemical-shift based assignments, quality = 0.261, support = 1.8, residual support = 18.4: O HD21 ASN 57 - HB3 ASN 57 2.83 +/- 0.49 100.000% * 96.3707% (0.26 1.80 18.37) = 100.000% kept HD21 ASN 89 - HB3 ASN 57 32.28 +/- 3.32 0.000% * 2.8342% (0.69 0.02 0.02) = 0.000% HN TYR 83 - HB3 ASN 57 28.17 +/- 1.22 0.000% * 0.7951% (0.19 0.02 0.02) = 0.000% Distance limit 4.92 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 = 2.69, residual support = 18.4: O HA ASN 57 - HB3 ASN 57 2.78 +/- 0.26 99.707% * 94.3794% (0.99 2.69 18.37) = 99.999% kept HA LYS+ 60 - HB3 ASN 57 8.88 +/- 1.55 0.177% * 0.2164% (0.30 0.02 0.02) = 0.000% HA PRO 104 - HB3 ASN 57 12.95 +/- 2.60 0.026% * 0.6765% (0.95 0.02 0.02) = 0.000% HA TRP 51 - HB3 ASN 57 10.05 +/- 1.86 0.084% * 0.1949% (0.27 0.02 0.02) = 0.000% HA SER 27 - HB3 ASN 57 16.83 +/- 1.44 0.003% * 0.3143% (0.44 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASN 57 17.75 +/- 0.88 0.002% * 0.2164% (0.30 0.02 0.02) = 0.000% HA PRO 116 - HB3 ASN 57 24.90 +/- 3.68 0.000% * 0.5357% (0.75 0.02 0.02) = 0.000% HA PRO 112 - HB3 ASN 57 24.01 +/- 1.63 0.000% * 0.5855% (0.82 0.02 0.02) = 0.000% HA THR 95 - HB3 ASN 57 25.04 +/- 1.23 0.000% * 0.6995% (0.98 0.02 0.02) = 0.000% HA PRO 86 - HB3 ASN 57 28.80 +/- 1.61 0.000% * 0.4815% (0.68 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 ASN 57 27.71 +/- 2.07 0.000% * 0.3688% (0.52 0.02 0.02) = 0.000% HA SER 88 - HB3 ASN 57 30.68 +/- 1.81 0.000% * 0.5613% (0.79 0.02 0.02) = 0.000% HA ALA 37 - HB3 ASN 57 27.62 +/- 1.79 0.000% * 0.2882% (0.41 0.02 0.02) = 0.000% HA ALA 91 - HB3 ASN 57 33.14 +/- 1.48 0.000% * 0.4815% (0.68 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1810 (2.90, 2.90, 37.37 ppm): 1 diagonal assignment: HB3 ASN 57 - HB3 ASN 57 (0.94) kept Peak 1812 (8.50, 2.22, 37.05 ppm): 24 chemical-shift based assignments, quality = 0.483, support = 5.89, residual support = 45.4: HN GLU- 18 - HG3 GLU- 18 3.94 +/- 0.34 95.415% * 98.4736% (0.48 5.89 45.37) = 99.996% kept HN GLY 92 - HG3 GLU- 18 6.78 +/- 0.37 3.781% * 0.0930% (0.13 0.02 0.02) = 0.004% HN GLU- 10 - HG3 GLU- 18 13.28 +/- 1.30 0.083% * 0.4722% (0.68 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 109 10.25 +/- 1.69 0.543% * 0.0514% (0.07 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 107 14.58 +/- 2.64 0.163% * 0.0124% (0.02 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 18 30.49 +/- 1.08 0.000% * 0.2580% (0.37 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 56 26.35 +/- 2.46 0.001% * 0.0563% (0.08 0.02 0.02) = 0.000% HN GLU- 18 - HG2 GLU- 56 26.50 +/- 2.26 0.001% * 0.0494% (0.07 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 54 22.62 +/- 1.87 0.004% * 0.0115% (0.02 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 109 31.16 +/- 3.33 0.001% * 0.0666% (0.10 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 56 28.58 +/- 1.98 0.001% * 0.0434% (0.06 0.02 0.02) = 0.000% HN LYS+ 113 - HG2 GLU- 56 28.41 +/- 1.77 0.001% * 0.0381% (0.05 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 54 24.44 +/- 1.03 0.002% * 0.0149% (0.02 0.02 0.02) = 0.000% HN GLU- 10 - HG3 GLU- 56 37.42 +/- 3.38 0.000% * 0.0794% (0.11 0.02 0.02) = 0.000% HN GLU- 10 - HG2 GLU- 56 37.56 +/- 3.10 0.000% * 0.0696% (0.10 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 56 31.09 +/- 2.55 0.000% * 0.0156% (0.02 0.02 0.02) = 0.000% HN GLU- 10 - HG3 GLU- 109 43.02 +/- 3.56 0.000% * 0.0940% (0.14 0.02 0.02) = 0.000% HN GLY 92 - HG2 GLU- 56 31.29 +/- 2.33 0.000% * 0.0137% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 109 35.35 +/- 3.45 0.000% * 0.0185% (0.03 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 107 33.77 +/- 2.74 0.000% * 0.0160% (0.02 0.02 0.02) = 0.000% HN GLU- 10 - HG3 GLU- 54 36.51 +/- 2.12 0.000% * 0.0211% (0.03 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 54 29.25 +/- 1.13 0.001% * 0.0042% (0.01 0.02 0.02) = 0.000% HN GLU- 10 - HG3 GLU- 107 45.83 +/- 2.88 0.000% * 0.0226% (0.03 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 107 38.14 +/- 2.97 0.000% * 0.0045% (0.01 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1814 (8.22, 2.46, 36.88 ppm): 11 chemical-shift based assignments, quality = 0.678, support = 5.65, residual support = 72.8: HN GLU- 45 - HG3 GLU- 45 3.27 +/- 0.54 97.845% * 96.8585% (0.68 5.65 72.83) = 99.990% kept HN SER 49 - HG3 GLU- 45 6.96 +/- 0.59 2.050% * 0.4332% (0.86 0.02 0.02) = 0.009% HN GLY 58 - HG3 GLU- 45 12.41 +/- 1.23 0.067% * 0.3626% (0.72 0.02 0.02) = 0.000% HN LEU 67 - HG3 GLU- 45 14.56 +/- 1.01 0.019% * 0.3029% (0.60 0.02 0.02) = 0.000% HN LYS+ 81 - HG3 GLU- 45 15.40 +/- 0.99 0.011% * 0.3029% (0.60 0.02 0.02) = 0.000% HN VAL 94 - HG3 GLU- 45 20.11 +/- 0.69 0.002% * 0.4610% (0.91 0.02 0.02) = 0.000% HN VAL 105 - HG3 GLU- 45 22.54 +/- 1.40 0.001% * 0.4479% (0.89 0.02 0.02) = 0.000% HN ALA 11 - HG3 GLU- 45 24.67 +/- 1.40 0.001% * 0.3816% (0.75 0.02 0.02) = 0.000% HN GLU- 12 - HG3 GLU- 45 23.38 +/- 1.68 0.001% * 0.2431% (0.48 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 45 22.77 +/- 3.84 0.002% * 0.1388% (0.27 0.02 0.02) = 0.000% HN THR 106 - HG3 GLU- 45 26.00 +/- 2.33 0.001% * 0.0676% (0.13 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1815 (8.23, 2.13, 36.88 ppm): 12 chemical-shift based assignments, quality = 0.483, support = 4.45, residual support = 72.8: HN GLU- 45 - HG2 GLU- 45 3.38 +/- 0.43 96.964% * 94.0716% (0.48 4.45 72.83) = 99.972% kept HN SER 49 - HG2 GLU- 45 6.79 +/- 0.65 2.921% * 0.8516% (0.97 0.02 0.02) = 0.027% HN GLY 58 - HG2 GLU- 45 12.21 +/- 1.27 0.073% * 0.7792% (0.89 0.02 0.02) = 0.001% HN LEU 67 - HG2 GLU- 45 14.62 +/- 1.28 0.018% * 0.6957% (0.80 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 GLU- 45 15.62 +/- 0.95 0.012% * 0.6957% (0.80 0.02 0.02) = 0.000% HN VAL 94 - HG2 GLU- 45 20.22 +/- 0.88 0.002% * 0.6640% (0.76 0.02 0.02) = 0.000% HN VAL 105 - HG2 GLU- 45 22.39 +/- 1.35 0.002% * 0.6309% (0.72 0.02 0.02) = 0.000% HN GLU- 12 - HG2 GLU- 45 23.55 +/- 2.07 0.001% * 0.5968% (0.68 0.02 0.02) = 0.000% HN ASP- 115 - HG2 GLU- 45 22.49 +/- 3.48 0.003% * 0.1719% (0.20 0.02 0.02) = 0.000% HN ALA 11 - HG2 GLU- 45 24.86 +/- 1.48 0.001% * 0.4919% (0.56 0.02 0.02) = 0.000% HN LYS+ 117 - HG2 GLU- 45 22.89 +/- 3.82 0.002% * 0.1341% (0.15 0.02 0.02) = 0.000% HN THR 106 - HG2 GLU- 45 25.88 +/- 2.29 0.001% * 0.2166% (0.25 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1816 (5.43, 4.31, 36.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1817 (4.80, 2.21, 36.97 ppm): 12 chemical-shift based assignments, quality = 0.315, support = 2.48, residual support = 9.91: HA ASN 15 - HG3 GLU- 18 2.46 +/- 0.21 99.994% * 93.5262% (0.32 2.48 9.91) = 100.000% kept HB THR 39 - HG3 GLU- 18 17.06 +/- 0.46 0.001% * 1.3017% (0.54 0.02 0.02) = 0.000% HA LEU 23 - HG3 GLU- 109 18.16 +/- 3.92 0.002% * 0.7313% (0.31 0.02 0.02) = 0.000% HA LEU 23 - HG3 GLU- 18 18.05 +/- 0.24 0.001% * 1.9944% (0.83 0.02 0.02) = 0.000% HA LEU 23 - HG3 GLU- 56 17.30 +/- 1.09 0.001% * 0.4577% (0.19 0.02 0.02) = 0.000% HA LEU 23 - HG2 GLU- 56 17.64 +/- 1.19 0.001% * 0.3752% (0.16 0.02 0.02) = 0.000% HB THR 39 - HG3 GLU- 56 24.18 +/- 2.39 0.000% * 0.2988% (0.12 0.02 0.02) = 0.000% HB THR 39 - HG2 GLU- 56 23.86 +/- 2.16 0.000% * 0.2449% (0.10 0.02 0.02) = 0.000% HB THR 39 - HG3 GLU- 109 27.63 +/- 2.43 0.000% * 0.4773% (0.20 0.02 0.02) = 0.000% HA ASN 15 - HG3 GLU- 56 26.52 +/- 2.78 0.000% * 0.1733% (0.07 0.02 0.02) = 0.000% HA ASN 15 - HG2 GLU- 56 26.73 +/- 2.55 0.000% * 0.1421% (0.06 0.02 0.02) = 0.000% HA ASN 15 - HG3 GLU- 109 35.26 +/- 3.43 0.000% * 0.2769% (0.12 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1818 (4.81, 1.89, 37.06 ppm): 3 chemical-shift based assignments, quality = 0.218, support = 2.48, residual support = 9.91: HA ASN 15 - HG2 GLU- 18 3.04 +/- 0.29 99.992% * 93.8222% (0.22 2.48 9.91) = 100.000% kept HB THR 39 - HG2 GLU- 18 16.89 +/- 0.63 0.004% * 2.8423% (0.82 0.02 0.02) = 0.000% HA LEU 23 - HG2 GLU- 18 18.13 +/- 0.44 0.003% * 3.3355% (0.96 0.02 0.02) = 0.000% Distance limit 5.13 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 = 4.14, residual support = 72.8: O HA GLU- 45 - HG2 GLU- 45 2.53 +/- 0.44 99.974% * 96.7586% (0.99 4.14 72.83) = 100.000% kept HD3 PRO 35 - HG2 GLU- 45 13.06 +/- 1.31 0.015% * 0.3425% (0.72 0.02 0.02) = 0.000% HB3 SER 77 - HG2 GLU- 45 14.50 +/- 1.87 0.006% * 0.4462% (0.94 0.02 0.02) = 0.000% HB3 SER 27 - HG2 GLU- 45 19.78 +/- 1.26 0.001% * 0.4707% (0.99 0.02 0.02) = 0.000% HB2 SER 85 - HG2 GLU- 45 20.66 +/- 1.70 0.001% * 0.4355% (0.92 0.02 0.02) = 0.000% HA2 GLY 114 - HG2 GLU- 45 22.30 +/- 3.40 0.001% * 0.4462% (0.94 0.02 0.02) = 0.000% HB3 SER 88 - HG2 GLU- 45 23.28 +/- 2.62 0.000% * 0.4231% (0.89 0.02 0.02) = 0.000% HD2 PRO 86 - HG2 GLU- 45 20.20 +/- 1.70 0.001% * 0.2671% (0.56 0.02 0.02) = 0.000% HD2 PRO 116 - HG2 GLU- 45 22.94 +/- 3.99 0.000% * 0.3052% (0.64 0.02 0.02) = 0.000% HA LYS+ 117 - HG2 GLU- 45 23.36 +/- 4.74 0.001% * 0.1050% (0.22 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1820 (2.46, 2.13, 36.97 ppm): 4 chemical-shift based assignments, quality = 0.877, support = 3.87, residual support = 72.8: O T HG3 GLU- 45 - HG2 GLU- 45 1.75 +/- 0.00 99.999% * 98.9854% (0.88 3.87 72.83) = 100.000% kept HA1 GLY 58 - HG2 GLU- 45 12.11 +/- 1.03 0.001% * 0.4506% (0.77 0.02 0.02) = 0.000% HB3 PRO 35 - HG2 GLU- 45 15.57 +/- 1.29 0.000% * 0.2944% (0.50 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 GLU- 45 20.18 +/- 1.52 0.000% * 0.2696% (0.46 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1821 (2.22, 1.89, 37.10 ppm): 18 chemical-shift based assignments, quality = 0.924, support = 2.37, residual support = 45.4: O HG3 GLU- 18 - HG2 GLU- 18 1.75 +/- 0.00 99.370% * 90.9487% (0.92 2.37 45.37) = 99.999% kept HB3 ASN 15 - HG2 GLU- 18 4.48 +/- 0.62 0.559% * 0.1251% (0.15 0.02 9.91) = 0.001% HG3 GLN 16 - HG2 GLU- 18 6.78 +/- 0.96 0.068% * 0.6491% (0.78 0.02 0.02) = 0.000% HB3 PRO 35 - HG2 GLU- 18 11.18 +/- 0.70 0.002% * 0.6459% (0.78 0.02 0.02) = 0.000% HG3 MET 97 - HG2 GLU- 18 12.96 +/- 0.48 0.001% * 0.8106% (0.98 0.02 0.02) = 0.000% HG3 GLU- 10 - HG2 GLU- 18 12.01 +/- 1.70 0.001% * 0.2021% (0.24 0.02 0.02) = 0.000% HB2 GLU- 50 - HG2 GLU- 18 17.15 +/- 0.79 0.000% * 0.7946% (0.96 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 GLU- 18 20.35 +/- 1.34 0.000% * 0.5886% (0.71 0.02 0.02) = 0.000% HG2 GLU- 64 - HG2 GLU- 18 25.63 +/- 0.99 0.000% * 0.7426% (0.90 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 GLU- 18 25.98 +/- 0.84 0.000% * 0.8104% (0.98 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 GLU- 18 22.80 +/- 1.17 0.000% * 0.3024% (0.36 0.02 0.02) = 0.000% HG3 GLN 102 - HG2 GLU- 18 26.11 +/- 0.80 0.000% * 0.7031% (0.85 0.02 0.02) = 0.000% HG3 GLU- 64 - HG2 GLU- 18 25.22 +/- 0.95 0.000% * 0.4989% (0.60 0.02 0.02) = 0.000% HG3 GLU- 56 - HG2 GLU- 18 25.73 +/- 2.53 0.000% * 0.2502% (0.30 0.02 0.02) = 0.000% HG2 GLU- 56 - HG2 GLU- 18 25.89 +/- 2.34 0.000% * 0.1805% (0.22 0.02 0.02) = 0.000% HG3 MET 126 - HG2 GLU- 18 35.62 +/- 5.59 0.000% * 0.7946% (0.96 0.02 0.02) = 0.000% HG3 GLU- 109 - HG2 GLU- 18 32.88 +/- 3.36 0.000% * 0.6195% (0.75 0.02 0.02) = 0.000% HG2 MET 126 - HG2 GLU- 18 35.77 +/- 5.28 0.000% * 0.3333% (0.40 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1823 (1.89, 1.89, 37.09 ppm): 1 diagonal assignment: HG2 GLU- 18 - HG2 GLU- 18 (0.94) kept Peak 1824 (0.96, 2.13, 36.88 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 2.25, residual support = 16.6: QG2 VAL 62 - HG2 GLU- 45 3.28 +/- 0.67 99.710% * 95.2997% (0.68 2.25 16.57) = 99.997% kept QG2 ILE 29 - HG2 GLU- 45 10.28 +/- 0.60 0.178% * 1.0302% (0.83 0.02 0.02) = 0.002% QG2 VAL 99 - HG2 GLU- 45 11.67 +/- 0.59 0.073% * 1.2306% (0.99 0.02 0.02) = 0.001% QD1 LEU 17 - HG2 GLU- 45 14.36 +/- 0.91 0.026% * 0.3807% (0.31 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 GLU- 45 18.40 +/- 1.25 0.004% * 0.9876% (0.80 0.02 0.02) = 0.000% QG1 VAL 105 - HG2 GLU- 45 20.07 +/- 1.38 0.003% * 0.4207% (0.34 0.02 0.02) = 0.000% QG2 VAL 105 - HG2 GLU- 45 20.57 +/- 1.83 0.003% * 0.3429% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG2 GLU- 45 21.81 +/- 2.02 0.002% * 0.3075% (0.25 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1825 (9.09, 2.27, 36.54 ppm): 12 chemical-shift based assignments, quality = 0.195, support = 3.16, residual support = 21.2: HN GLU- 54 - HG3 GLU- 54 3.61 +/- 0.61 83.322% * 94.0637% (0.20 3.17 21.21) = 99.740% kept HN LYS+ 66 - HG3 GLU- 75 5.47 +/- 1.17 14.204% * 1.4038% (0.46 0.02 0.37) = 0.254% HN GLU- 54 - HG2 GLU- 56 7.90 +/- 0.57 1.080% * 0.2067% (0.07 0.02 0.02) = 0.003% HN GLU- 54 - HG3 GLU- 56 7.63 +/- 0.66 1.330% * 0.1596% (0.05 0.02 0.02) = 0.003% HN LYS+ 66 - HG3 GLU- 54 14.44 +/- 1.32 0.031% * 0.7690% (0.25 0.02 0.02) = 0.000% HN LYS+ 66 - HG3 GLU- 107 17.52 +/- 2.19 0.012% * 0.7404% (0.24 0.02 0.02) = 0.000% HN GLU- 54 - HG3 GLU- 75 19.20 +/- 1.38 0.005% * 1.0824% (0.36 0.02 0.02) = 0.000% HN GLU- 54 - HG3 GLU- 107 20.70 +/- 2.55 0.005% * 0.5709% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 GLU- 56 19.05 +/- 1.16 0.005% * 0.2681% (0.09 0.02 0.02) = 0.000% HN LYS+ 66 - HG3 GLU- 56 19.21 +/- 1.07 0.005% * 0.2070% (0.07 0.02 0.02) = 0.000% HN LYS+ 66 - HG3 GLU- 10 30.05 +/- 2.55 0.000% * 0.2983% (0.10 0.02 0.02) = 0.000% HN GLU- 54 - HG3 GLU- 10 33.35 +/- 2.08 0.000% * 0.2300% (0.08 0.02 0.02) = 0.000% Distance limit 5.31 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 = 0.282, support = 2.75, residual support = 16.2: HN PHE 21 - HB3 LYS+ 20 4.18 +/- 0.15 61.654% * 41.3604% (0.44 4.32 25.48) = 63.703% kept HN ILE 19 - HB3 LYS+ 20 4.88 +/- 0.22 25.291% * 57.2781% (0.72 3.69 24.55) = 36.187% HN MET 97 - HB3 LYS+ 20 6.20 +/- 0.28 6.015% * 0.4238% (0.98 0.02 1.80) = 0.064% HN THR 96 - HB3 LYS+ 20 6.83 +/- 0.56 3.811% * 0.2421% (0.56 0.02 0.75) = 0.023% HN ARG+ 22 - HB3 LYS+ 20 6.94 +/- 0.22 2.999% * 0.2766% (0.64 0.02 0.02) = 0.021% HN LEU 17 - HB3 LYS+ 20 10.62 +/- 0.20 0.230% * 0.4191% (0.97 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1827 (8.36, 2.23, 36.64 ppm): 30 chemical-shift based assignments, quality = 0.905, support = 3.41, residual support = 13.5: HN GLU- 109 - HG3 GLU- 109 3.71 +/- 0.75 44.182% * 91.6267% (0.91 3.42 13.53) = 99.674% kept HN LYS+ 108 - HG3 GLU- 107 3.69 +/- 0.80 47.516% * 0.2063% (0.35 0.02 4.30) = 0.241% HN LYS+ 108 - HG3 GLU- 109 5.78 +/- 1.35 4.888% * 0.5470% (0.93 0.02 4.28) = 0.066% HN GLU- 109 - HG3 GLU- 107 6.60 +/- 1.15 1.524% * 0.2022% (0.34 0.02 0.02) = 0.008% HN GLU- 50 - HG2 GLU- 56 9.28 +/- 2.03 0.556% * 0.2020% (0.34 0.02 0.02) = 0.003% HN ALA 103 - HG3 GLU- 107 9.99 +/- 2.30 0.493% * 0.2096% (0.35 0.02 0.02) = 0.003% HN ALA 103 - HG3 GLU- 109 11.01 +/- 3.00 0.186% * 0.5556% (0.94 0.02 0.02) = 0.003% HN GLU- 50 - HG3 GLU- 56 9.54 +/- 2.13 0.292% * 0.2202% (0.37 0.02 0.02) = 0.002% HN ALA 103 - HG3 GLU- 54 10.12 +/- 1.51 0.220% * 0.1780% (0.30 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 109 16.69 +/- 3.00 0.024% * 0.4116% (0.70 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 54 10.57 +/- 1.67 0.092% * 0.0814% (0.14 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 56 16.97 +/- 1.63 0.007% * 0.4815% (0.82 0.02 0.02) = 0.000% HN ALA 103 - HG2 GLU- 56 16.99 +/- 1.61 0.006% * 0.4417% (0.75 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 54 18.86 +/- 1.73 0.004% * 0.1753% (0.30 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 54 19.33 +/- 1.85 0.002% * 0.1718% (0.29 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 107 20.85 +/- 2.53 0.002% * 0.1552% (0.26 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 56 25.89 +/- 2.27 0.001% * 0.4741% (0.80 0.02 0.02) = 0.000% HN LYS+ 108 - HG2 GLU- 56 25.95 +/- 2.26 0.000% * 0.4349% (0.74 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 56 26.40 +/- 1.98 0.000% * 0.4647% (0.79 0.02 0.02) = 0.000% HN GLU- 109 - HG2 GLU- 56 26.44 +/- 1.98 0.000% * 0.4263% (0.72 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 109 24.93 +/- 2.98 0.001% * 0.2541% (0.43 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 54 22.26 +/- 1.87 0.001% * 0.1319% (0.22 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 56 28.71 +/- 1.76 0.000% * 0.3567% (0.60 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 10 27.50 +/- 2.63 0.000% * 0.2086% (0.35 0.02 0.02) = 0.000% HN GLY 71 - HG2 GLU- 56 28.87 +/- 1.78 0.000% * 0.3272% (0.55 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 107 24.99 +/- 1.95 0.001% * 0.0958% (0.16 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 10 29.40 +/- 2.17 0.000% * 0.1288% (0.22 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 10 39.12 +/- 2.48 0.000% * 0.2816% (0.48 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 10 41.37 +/- 2.89 0.000% * 0.2718% (0.46 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 10 42.67 +/- 2.78 0.000% * 0.2773% (0.47 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.34, 2.34, 36.71 ppm): 8 chemical-shift based assignments, quality = 0.143, support = 4.2, residual support = 25.9: HN GLU- 50 - HG3 GLU- 50 3.58 +/- 0.23 99.985% * 98.3170% (0.14 4.20 25.92) = 100.000% kept HN ALA 103 - HG3 GLU- 50 19.87 +/- 0.81 0.004% * 0.3782% (0.12 0.02 0.02) = 0.000% HN VAL 99 - HG3 GLU- 50 17.94 +/- 0.48 0.007% * 0.0764% (0.02 0.02 0.02) = 0.000% HN ASN 76 - HG3 GLU- 50 22.32 +/- 1.15 0.002% * 0.2035% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 50 27.69 +/- 1.34 0.001% * 0.4134% (0.13 0.02 0.02) = 0.000% HN GLY 114 - HG3 GLU- 50 26.65 +/- 2.52 0.001% * 0.2604% (0.08 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 50 27.91 +/- 1.49 0.001% * 0.2409% (0.07 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 50 25.76 +/- 1.40 0.001% * 0.1102% (0.03 0.02 0.02) = 0.000% Distance limit 5.13 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 = 3.23, residual support = 47.8: O HA LYS+ 20 - HB3 LYS+ 20 2.47 +/- 0.11 99.341% * 99.2119% (0.67 3.23 47.76) = 99.998% kept HA2 GLY 30 - HB3 LYS+ 20 5.78 +/- 0.25 0.656% * 0.3354% (0.36 0.02 0.02) = 0.002% HA THR 39 - HB3 LYS+ 20 16.05 +/- 0.69 0.001% * 0.2758% (0.30 0.02 0.02) = 0.000% HA THR 61 - HB3 LYS+ 20 18.46 +/- 0.97 0.001% * 0.1769% (0.19 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1830 (4.53, 4.30, 36.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1832 (4.46, 2.33, 36.73 ppm): 8 chemical-shift based assignments, quality = 0.117, support = 2.97, residual support = 25.9: O HA GLU- 50 - HG3 GLU- 50 2.18 +/- 0.33 99.995% * 97.5515% (0.12 2.97 25.92) = 100.000% kept HA LYS+ 32 - HG3 GLU- 50 14.50 +/- 1.05 0.004% * 0.2264% (0.04 0.02 0.02) = 0.000% HA ILE 100 - HG3 GLU- 50 18.24 +/- 0.48 0.001% * 0.4821% (0.09 0.02 0.02) = 0.000% HA GLN 102 - HG3 GLU- 50 18.96 +/- 0.66 0.000% * 0.4821% (0.09 0.02 0.02) = 0.000% HB THR 24 - HG3 GLU- 50 21.09 +/- 0.81 0.000% * 0.1655% (0.03 0.02 0.02) = 0.000% HA MET 118 - HG3 GLU- 50 29.19 +/- 3.96 0.000% * 0.5954% (0.11 0.02 0.02) = 0.000% HA LYS+ 111 - HG3 GLU- 50 24.93 +/- 1.19 0.000% * 0.1478% (0.03 0.02 0.02) = 0.000% HA MET 126 - HG3 GLU- 50 36.25 +/- 4.66 0.000% * 0.3493% (0.06 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1833 (4.27, 2.34, 36.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1835 (2.45, 2.46, 36.81 ppm): 1 diagonal assignment: HG3 GLU- 45 - HG3 GLU- 45 (0.83) kept Peak 1836 (2.34, 2.33, 36.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1838 (2.13, 2.46, 36.81 ppm): 13 chemical-shift based assignments, quality = 0.91, support = 3.87, residual support = 72.8: O T HG2 GLU- 45 - HG3 GLU- 45 1.75 +/- 0.00 99.974% * 96.1541% (0.91 3.87 72.83) = 100.000% kept HB3 LEU 43 - HG3 GLU- 45 8.03 +/- 0.69 0.013% * 0.2235% (0.41 0.02 0.02) = 0.000% HB VAL 47 - HG3 GLU- 45 8.49 +/- 0.75 0.009% * 0.1539% (0.28 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 GLU- 45 11.31 +/- 0.82 0.002% * 0.4774% (0.87 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 45 12.25 +/- 0.98 0.001% * 0.3234% (0.59 0.02 0.02) = 0.000% T HA1 GLY 58 - HG3 GLU- 45 12.27 +/- 1.34 0.001% * 0.1188% (0.22 0.02 0.02) = 0.000% HB3 PRO 35 - HG3 GLU- 45 15.34 +/- 1.24 0.000% * 0.2090% (0.38 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 45 17.42 +/- 1.25 0.000% * 0.4186% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 78 - HG3 GLU- 45 16.31 +/- 0.92 0.000% * 0.2235% (0.41 0.02 0.02) = 0.000% HB2 ASP- 28 - HG3 GLU- 45 18.90 +/- 0.57 0.000% * 0.4471% (0.82 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 45 20.15 +/- 1.26 0.000% * 0.4480% (0.82 0.02 0.02) = 0.000% HB VAL 105 - HG3 GLU- 45 23.88 +/- 1.58 0.000% * 0.4602% (0.84 0.02 0.02) = 0.000% HB VAL 87 - HG3 GLU- 45 22.99 +/- 1.50 0.000% * 0.3424% (0.63 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1843 (1.37, 1.37, 36.76 ppm): 1 diagonal assignment: HB3 LYS+ 20 - HB3 LYS+ 20 (0.94) kept Peak 1846 (1.05, 1.37, 36.76 ppm): 1 chemical-shift based assignment, quality = 0.746, support = 5.46, residual support = 47.8: O HG3 LYS+ 20 - HB3 LYS+ 20 2.75 +/- 0.25 100.000% *100.0000% (0.75 5.46 47.76) = 100.000% kept Distance limit 4.48 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 = 2.25, residual support = 16.6: QG2 VAL 62 - HG3 GLU- 45 3.26 +/- 0.61 99.739% * 95.1270% (0.42 2.25 16.57) = 99.997% kept QG2 ILE 29 - HG3 GLU- 45 10.24 +/- 0.55 0.156% * 1.1441% (0.56 0.02 0.02) = 0.002% QG2 VAL 99 - HG3 GLU- 45 11.66 +/- 0.65 0.071% * 1.7843% (0.88 0.02 0.02) = 0.001% QD1 LEU 17 - HG3 GLU- 45 14.20 +/- 0.74 0.024% * 0.2910% (0.14 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 GLU- 45 18.37 +/- 1.05 0.004% * 1.0679% (0.53 0.02 0.02) = 0.000% QG1 VAL 105 - HG3 GLU- 45 20.19 +/- 1.40 0.003% * 0.3303% (0.16 0.02 0.02) = 0.000% QG2 VAL 105 - HG3 GLU- 45 20.69 +/- 1.94 0.003% * 0.2553% (0.13 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1849 (0.69, 1.37, 36.75 ppm): 8 chemical-shift based assignments, quality = 0.978, support = 2.29, residual support = 8.41: T QG2 VAL 94 - HB3 LYS+ 20 2.54 +/- 0.44 96.940% * 95.0504% (0.98 2.29 8.41) = 99.983% kept T QG2 THR 96 - HB3 LYS+ 20 5.62 +/- 1.05 2.376% * 0.4058% (0.48 0.02 0.75) = 0.010% QD1 ILE 19 - HB3 LYS+ 20 6.74 +/- 0.21 0.390% * 0.8318% (0.98 0.02 24.55) = 0.004% HG12 ILE 19 - HB3 LYS+ 20 7.32 +/- 0.43 0.277% * 0.8263% (0.97 0.02 24.55) = 0.002% QG2 ILE 68 - HB3 LYS+ 20 13.16 +/- 0.42 0.007% * 0.8318% (0.98 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 20 14.52 +/- 0.63 0.004% * 0.8312% (0.98 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LYS+ 20 14.55 +/- 0.47 0.004% * 0.7170% (0.84 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LYS+ 20 16.61 +/- 1.34 0.002% * 0.5056% (0.59 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1850 (8.83, 1.59, 36.42 ppm): 3 chemical-shift based assignments, quality = 0.693, support = 2.73, residual support = 38.3: O HN LYS+ 32 - HB3 LYS+ 32 2.88 +/- 0.11 99.998% * 98.4804% (0.69 2.73 38.33) = 100.000% kept HN LYS+ 60 - HB3 LYS+ 32 19.39 +/- 1.09 0.001% * 0.9171% (0.88 0.02 0.02) = 0.000% HN ASN 57 - HB3 LYS+ 32 18.96 +/- 1.33 0.001% * 0.6025% (0.58 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1851 (8.76, 2.33, 36.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1852 (8.75, 2.06, 36.20 ppm): 5 chemical-shift based assignments, quality = 0.61, support = 7.27, residual support = 141.5: O HN ILE 101 - HB ILE 101 2.35 +/- 0.09 99.991% * 98.9769% (0.61 7.27 141.45) = 100.000% kept HN GLU- 56 - HB ILE 101 11.92 +/- 1.00 0.007% * 0.2555% (0.57 0.02 0.02) = 0.000% HN VAL 62 - HB ILE 101 15.16 +/- 1.00 0.002% * 0.3888% (0.87 0.02 0.02) = 0.000% HN PHE 34 - HB ILE 101 23.54 +/- 0.62 0.000% * 0.3219% (0.72 0.02 0.02) = 0.000% HN THR 95 - HB ILE 101 19.24 +/- 0.49 0.000% * 0.0570% (0.13 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1853 (8.44, 2.26, 36.43 ppm): 49 chemical-shift based assignments, quality = 0.501, support = 1.92, residual support = 10.6: HN GLU- 75 - HG3 GLU- 75 4.15 +/- 0.44 35.922% * 81.8871% (0.50 1.93 10.64) = 99.228% kept HN GLU- 107 - HG3 GLU- 107 4.14 +/- 0.59 38.834% * 0.2705% (0.16 0.02 1.24) = 0.354% HN LEU 74 - HG3 GLU- 75 5.73 +/- 0.85 6.846% * 1.0464% (0.62 0.02 0.97) = 0.242% HN ARG+ 53 - HG3 GLU- 54 5.80 +/- 0.69 6.444% * 0.5168% (0.31 0.02 39.26) = 0.112% HN GLY 92 - HG3 GLU- 10 8.49 +/- 2.15 2.462% * 0.2015% (0.12 0.02 0.02) = 0.017% HN GLU- 107 - HG3 GLU- 109 7.34 +/- 2.14 7.356% * 0.0651% (0.04 0.02 0.02) = 0.016% HN CYS 123 - HG3 GLU- 75 9.89 +/- 1.68 0.435% * 0.8472% (0.50 0.02 0.02) = 0.012% HN ARG+ 53 - HG3 GLU- 56 8.31 +/- 1.22 0.794% * 0.2779% (0.17 0.02 0.02) = 0.007% HN ARG+ 53 - HG2 GLU- 56 8.56 +/- 1.09 0.536% * 0.3241% (0.19 0.02 0.02) = 0.006% HN HIS+ 14 - HG3 GLU- 10 10.18 +/- 1.11 0.213% * 0.4956% (0.30 0.02 0.02) = 0.004% HN GLU- 107 - HG3 GLU- 75 15.33 +/- 2.01 0.020% * 0.4379% (0.26 0.02 0.02) = 0.000% HN LEU 74 - HG3 GLU- 109 13.98 +/- 2.08 0.046% * 0.1555% (0.09 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 GLU- 75 19.05 +/- 1.48 0.004% * 0.8917% (0.53 0.02 0.02) = 0.000% HN LEU 74 - HG3 GLU- 107 18.40 +/- 1.66 0.005% * 0.6465% (0.39 0.02 0.02) = 0.000% HN GLU- 75 - HG3 GLU- 109 15.01 +/- 2.05 0.025% * 0.1259% (0.07 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 109 14.81 +/- 2.50 0.023% * 0.1259% (0.07 0.02 0.02) = 0.000% HN GLU- 75 - HG3 GLU- 107 19.11 +/- 2.05 0.005% * 0.5235% (0.31 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 107 19.65 +/- 2.87 0.004% * 0.5235% (0.31 0.02 0.02) = 0.000% HN GLU- 107 - HG3 GLU- 54 17.62 +/- 1.63 0.007% * 0.2538% (0.15 0.02 0.02) = 0.000% HN LEU 74 - HG3 GLU- 54 20.70 +/- 1.29 0.002% * 0.6065% (0.36 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 GLU- 107 22.19 +/- 2.55 0.002% * 0.5509% (0.33 0.02 0.02) = 0.000% HN GLU- 75 - HG3 GLU- 54 20.42 +/- 1.35 0.003% * 0.4910% (0.29 0.02 0.02) = 0.000% HN LEU 74 - HG3 GLU- 10 29.70 +/- 2.65 0.000% * 0.9131% (0.54 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 GLU- 109 22.75 +/- 3.53 0.002% * 0.1325% (0.08 0.02 0.02) = 0.000% HN GLU- 75 - HG3 GLU- 10 29.47 +/- 2.87 0.000% * 0.7393% (0.44 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 54 26.71 +/- 1.86 0.001% * 0.4910% (0.29 0.02 0.02) = 0.000% HN LEU 74 - HG2 GLU- 56 26.49 +/- 1.24 0.000% * 0.3804% (0.23 0.02 0.02) = 0.000% HN GLU- 75 - HG2 GLU- 56 25.59 +/- 1.26 0.001% * 0.3080% (0.18 0.02 0.02) = 0.000% HN GLU- 107 - HG2 GLU- 56 24.07 +/- 2.17 0.001% * 0.1592% (0.09 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 GLU- 10 31.04 +/- 2.05 0.000% * 0.7781% (0.46 0.02 0.02) = 0.000% HN LEU 74 - HG3 GLU- 56 26.54 +/- 1.17 0.001% * 0.3262% (0.19 0.02 0.02) = 0.000% HN GLU- 75 - HG3 GLU- 56 25.71 +/- 1.22 0.001% * 0.2641% (0.16 0.02 0.02) = 0.000% HN GLU- 107 - HG3 GLU- 56 24.10 +/- 2.08 0.001% * 0.1365% (0.08 0.02 0.02) = 0.000% HN HIS+ 14 - HG3 GLU- 75 29.78 +/- 1.21 0.000% * 0.5679% (0.34 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 75 26.85 +/- 1.10 0.000% * 0.2309% (0.14 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 10 35.19 +/- 4.46 0.000% * 0.7393% (0.44 0.02 0.02) = 0.000% HN HIS+ 14 - HG3 GLU- 54 29.39 +/- 1.30 0.000% * 0.3292% (0.20 0.02 0.02) = 0.000% HN HIS+ 14 - HG2 GLU- 56 29.12 +/- 2.54 0.000% * 0.2064% (0.12 0.02 0.02) = 0.000% HN HIS+ 14 - HG3 GLU- 56 28.99 +/- 2.78 0.000% * 0.1770% (0.11 0.02 0.02) = 0.000% HN CYS 123 - HG2 GLU- 56 32.52 +/- 2.14 0.000% * 0.3080% (0.18 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 56 32.64 +/- 2.04 0.000% * 0.2641% (0.16 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 54 29.25 +/- 1.13 0.000% * 0.1338% (0.08 0.02 0.02) = 0.000% HN GLY 92 - HG2 GLU- 56 31.29 +/- 2.33 0.000% * 0.0839% (0.05 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 56 31.09 +/- 2.55 0.000% * 0.0720% (0.04 0.02 0.02) = 0.000% HN HIS+ 14 - HG3 GLU- 107 41.26 +/- 2.62 0.000% * 0.3509% (0.21 0.02 0.02) = 0.000% HN GLU- 107 - HG3 GLU- 10 44.02 +/- 2.65 0.000% * 0.3821% (0.23 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 107 38.14 +/- 2.97 0.000% * 0.1427% (0.08 0.02 0.02) = 0.000% HN HIS+ 14 - HG3 GLU- 109 39.20 +/- 3.22 0.000% * 0.0844% (0.05 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 109 35.35 +/- 3.45 0.000% * 0.0343% (0.02 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1854 (8.20, 1.59, 36.43 ppm): 8 chemical-shift based assignments, quality = 0.827, support = 3.9, residual support = 18.4: HN ALA 33 - HB3 LYS+ 32 3.63 +/- 0.14 99.529% * 97.3368% (0.83 3.90 18.38) = 99.998% kept HN GLU- 45 - HB3 LYS+ 32 10.54 +/- 0.98 0.209% * 0.4810% (0.80 0.02 0.02) = 0.001% HN VAL 94 - HB3 LYS+ 32 10.36 +/- 0.37 0.194% * 0.3260% (0.54 0.02 0.02) = 0.001% HN ALA 11 - HB3 LYS+ 32 14.41 +/- 0.55 0.027% * 0.4401% (0.73 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 32 13.64 +/- 0.74 0.040% * 0.0779% (0.13 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 LYS+ 32 31.58 +/- 3.11 0.000% * 0.5707% (0.95 0.02 0.02) = 0.000% HN ASN 119 - HB3 LYS+ 32 29.99 +/- 2.50 0.000% * 0.4181% (0.69 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 32 29.32 +/- 0.93 0.000% * 0.3493% (0.58 0.02 0.02) = 0.000% Distance limit 5.07 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 = 0.362, support = 3.17, residual support = 19.1: QE PHE 34 - HB3 LYS+ 32 2.53 +/- 0.42 57.747% * 54.8480% (0.55 4.85 29.21) = 65.342% kept HZ PHE 34 - HB3 LYS+ 32 2.94 +/- 0.63 37.636% * 44.6293% (0.55 3.94 29.21) = 34.652% QD PHE 34 - HB3 LYS+ 32 3.89 +/- 0.34 4.616% * 0.0700% (0.17 0.02 29.21) = 0.007% HZ2 TRP 51 - HB3 LYS+ 32 16.47 +/- 0.68 0.001% * 0.2263% (0.55 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LYS+ 32 23.07 +/- 1.68 0.000% * 0.2263% (0.55 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1856 (4.49, 1.59, 36.43 ppm): 8 chemical-shift based assignments, quality = 0.919, support = 4.31, residual support = 38.3: O HA LYS+ 32 - HB3 LYS+ 32 3.02 +/- 0.01 99.976% * 97.8417% (0.92 4.31 38.33) = 100.000% kept HA GLU- 50 - HB3 LYS+ 32 12.80 +/- 0.82 0.019% * 0.0665% (0.13 0.02 0.02) = 0.000% HB THR 79 - HB3 LYS+ 32 18.31 +/- 0.99 0.002% * 0.2782% (0.56 0.02 0.02) = 0.000% HA SER 77 - HB3 LYS+ 32 20.36 +/- 1.52 0.001% * 0.4408% (0.89 0.02 0.02) = 0.000% HA ILE 100 - HB3 LYS+ 32 20.10 +/- 0.75 0.001% * 0.2782% (0.56 0.02 0.02) = 0.000% HA GLN 102 - HB3 LYS+ 32 24.17 +/- 0.84 0.000% * 0.2782% (0.56 0.02 0.02) = 0.000% HA CYS 123 - HB3 LYS+ 32 30.91 +/- 2.15 0.000% * 0.4408% (0.89 0.02 0.02) = 0.000% HA MET 126 - HB3 LYS+ 32 35.25 +/- 5.51 0.000% * 0.3756% (0.76 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1857 (4.24, 2.24, 36.46 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 HA GLU- 10 - HG3 GLU- 10 3.28 +/- 0.69 6.386% * 2.4959% (0.96 0.02 13.49) = 23.352% O HA GLU- 54 - HG3 GLU- 54 2.93 +/- 0.73 12.168% * 0.9381% (0.36 0.02 21.21) = 16.725% O HA GLU- 107 - HG3 GLU- 107 2.73 +/- 0.71 21.304% * 0.5285% (0.20 0.02 1.24) = 16.498% O HA GLU- 109 - HG3 GLU- 109 2.63 +/- 0.42 15.634% * 0.6943% (0.27 0.02 13.53) = 15.903% O HA GLU- 56 - HG2 GLU- 56 2.83 +/- 0.66 14.573% * 0.5262% (0.20 0.02 1.47) = 11.236% O T HA GLU- 56 - HG3 GLU- 56 2.78 +/- 0.49 11.951% * 0.5087% (0.20 0.02 1.47) = 8.908% O T HA GLU- 75 - HG3 GLU- 75 2.69 +/- 0.51 15.801% * 0.2187% (0.08 0.02 10.64) = 5.064% HA ALA 11 - HG3 GLU- 10 5.75 +/- 0.97 0.187% * 1.5273% (0.59 0.02 5.60) = 0.418% T HA GLU- 107 - HG3 GLU- 109 6.95 +/- 1.91 0.555% * 0.4220% (0.16 0.02 0.02) = 0.343% HA LYS+ 108 - HG3 GLU- 107 5.82 +/- 0.78 0.195% * 1.0762% (0.42 0.02 4.30) = 0.307% T HA LYS+ 108 - HG3 GLU- 109 5.64 +/- 0.91 0.227% * 0.8594% (0.33 0.02 4.28) = 0.286% HA SER 49 - HG3 GLU- 54 7.43 +/- 1.84 0.190% * 0.8954% (0.35 0.02 0.02) = 0.249% HA ASN 76 - HG3 GLU- 75 5.76 +/- 0.82 0.250% * 0.5169% (0.20 0.02 0.02) = 0.189% HA GLU- 56 - HG3 GLU- 54 7.05 +/- 1.87 0.203% * 0.4243% (0.16 0.02 0.02) = 0.126% HA PRO 59 - HG3 GLU- 54 6.81 +/- 1.25 0.093% * 0.7906% (0.30 0.02 0.02) = 0.108% HA SER 49 - HG2 GLU- 56 7.77 +/- 1.28 0.030% * 1.1102% (0.43 0.02 0.02) = 0.048% HA GLU- 12 - HG3 GLU- 10 8.14 +/- 1.24 0.024% * 1.2257% (0.47 0.02 0.02) = 0.042% HA SER 49 - HG3 GLU- 56 8.04 +/- 1.28 0.022% * 1.0734% (0.41 0.02 0.02) = 0.035% HA GLU- 109 - HG3 GLU- 107 7.90 +/- 1.16 0.023% * 0.8694% (0.34 0.02 0.02) = 0.029% T HB3 SER 49 - HG2 GLU- 56 8.05 +/- 1.59 0.033% * 0.5017% (0.19 0.02 0.02) = 0.025% HA GLU- 54 - HG3 GLU- 56 8.60 +/- 0.97 0.013% * 1.1247% (0.43 0.02 0.02) = 0.021% T HA GLU- 64 - HG3 GLU- 75 6.83 +/- 1.34 0.062% * 0.1944% (0.07 0.02 0.02) = 0.018% T HB3 SER 49 - HG3 GLU- 56 8.53 +/- 1.69 0.022% * 0.4851% (0.19 0.02 0.02) = 0.016% HA GLU- 54 - HG2 GLU- 56 8.98 +/- 0.89 0.009% * 1.1633% (0.45 0.02 0.02) = 0.015% HA ASN 119 - HG3 GLU- 75 9.52 +/- 2.03 0.013% * 0.4782% (0.18 0.02 0.02) = 0.009% HB3 SER 49 - HG3 GLU- 54 10.00 +/- 2.02 0.014% * 0.4046% (0.16 0.02 0.02) = 0.008% HA PRO 59 - HG2 GLU- 56 11.00 +/- 1.51 0.003% * 0.9803% (0.38 0.02 0.02) = 0.004% HA ASN 119 - HG3 GLU- 109 17.28 +/- 3.76 0.006% * 0.4220% (0.16 0.02 0.02) = 0.004% HA PRO 59 - HG3 GLU- 56 11.26 +/- 1.33 0.002% * 0.9478% (0.37 0.02 0.02) = 0.003% HA GLU- 18 - HG3 GLU- 10 13.51 +/- 1.97 0.001% * 2.3245% (0.90 0.02 0.02) = 0.003% T HA LYS+ 108 - HG3 GLU- 75 13.28 +/- 2.01 0.001% * 0.9737% (0.38 0.02 0.02) = 0.002% HA GLU- 109 - HG3 GLU- 75 12.87 +/- 1.21 0.001% * 0.7867% (0.30 0.02 0.02) = 0.001% HA PRO 59 - HG3 GLU- 75 14.62 +/- 2.10 0.001% * 0.8206% (0.32 0.02 0.02) = 0.001% HA ALA 42 - HG3 GLU- 75 15.92 +/- 1.35 0.000% * 0.9630% (0.37 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 107 16.36 +/- 2.22 0.000% * 0.9069% (0.35 0.02 0.02) = 0.000% T HA GLU- 107 - HG3 GLU- 75 16.26 +/- 2.39 0.000% * 0.4782% (0.18 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 109 17.26 +/- 2.85 0.000% * 0.7242% (0.28 0.02 0.02) = 0.000% T HA ALA 42 - HG2 GLU- 56 18.03 +/- 2.20 0.000% * 1.1504% (0.44 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 75 17.17 +/- 1.62 0.000% * 0.9293% (0.36 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 107 19.61 +/- 3.06 0.000% * 1.0762% (0.42 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 56 18.37 +/- 2.43 0.000% * 1.1122% (0.43 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 54 18.51 +/- 1.47 0.000% * 0.9278% (0.36 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 54 19.64 +/- 2.73 0.000% * 0.7579% (0.29 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 109 15.17 +/- 1.88 0.000% * 0.1930% (0.07 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 54 19.09 +/- 1.90 0.000% * 0.9381% (0.36 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 107 21.34 +/- 4.26 0.000% * 0.5285% (0.20 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 109 17.53 +/- 1.71 0.000% * 0.4562% (0.18 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 109 21.13 +/- 3.52 0.000% * 0.8594% (0.33 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 75 14.07 +/- 0.74 0.000% * 0.1330% (0.05 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 75 18.10 +/- 1.80 0.000% * 0.4200% (0.16 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 10 24.36 +/- 2.78 0.000% * 2.4683% (0.95 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 75 20.35 +/- 1.46 0.000% * 0.9737% (0.38 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 54 16.46 +/- 1.73 0.000% * 0.1873% (0.07 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 107 18.44 +/- 2.79 0.000% * 0.2149% (0.08 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 109 16.74 +/- 2.16 0.000% * 0.1716% (0.07 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 54 19.07 +/- 1.97 0.000% * 0.4607% (0.18 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 107 22.31 +/- 1.75 0.000% * 1.0271% (0.40 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 107 21.51 +/- 2.67 0.000% * 0.5713% (0.22 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 75 21.63 +/- 1.12 0.000% * 0.9069% (0.35 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 109 22.71 +/- 3.07 0.000% * 0.8202% (0.32 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 107 18.85 +/- 2.23 0.000% * 0.2417% (0.09 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 54 22.89 +/- 1.07 0.000% * 0.8737% (0.34 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 56 24.18 +/- 2.57 0.000% * 1.0475% (0.40 0.02 0.02) = 0.000% HA GLU- 18 - HG2 GLU- 56 24.29 +/- 2.36 0.000% * 1.0834% (0.42 0.02 0.02) = 0.000% HA GLU- 64 - HG2 GLU- 56 19.54 +/- 0.98 0.000% * 0.2323% (0.09 0.02 0.02) = 0.000% T HA GLU- 56 - HG3 GLU- 75 22.24 +/- 1.95 0.000% * 0.4405% (0.17 0.02 0.02) = 0.000% HA LYS+ 108 - HG2 GLU- 56 26.13 +/- 2.37 0.000% * 1.1633% (0.45 0.02 0.02) = 0.000% T HA LYS+ 108 - HG3 GLU- 56 26.09 +/- 2.18 0.000% * 1.1247% (0.43 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 54 19.67 +/- 1.36 0.000% * 0.2107% (0.08 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 56 19.91 +/- 0.96 0.000% * 0.2246% (0.09 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 107 24.16 +/- 2.66 0.000% * 0.4868% (0.19 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 10 23.10 +/- 2.94 0.000% * 0.3408% (0.13 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 54 23.83 +/- 1.54 0.000% * 0.4980% (0.19 0.02 0.02) = 0.000% HA GLU- 109 - HG2 GLU- 56 26.77 +/- 2.00 0.000% * 0.9398% (0.36 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 56 26.75 +/- 2.09 0.000% * 0.9086% (0.35 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 GLU- 107 24.25 +/- 1.72 0.000% * 0.4642% (0.18 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 109 27.07 +/- 2.50 0.000% * 0.8499% (0.33 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 10 31.84 +/- 2.08 0.000% * 2.3821% (0.92 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 GLU- 109 24.62 +/- 3.00 0.000% * 0.3706% (0.14 0.02 0.02) = 0.000% HA GLU- 107 - HG2 GLU- 56 25.80 +/- 2.25 0.000% * 0.5713% (0.22 0.02 0.02) = 0.000% T HA GLU- 107 - HG3 GLU- 56 25.78 +/- 2.21 0.000% * 0.5523% (0.21 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 107 28.70 +/- 2.02 0.000% * 1.0643% (0.41 0.02 0.02) = 0.000% T HA GLU- 56 - HG3 GLU- 109 25.59 +/- 2.84 0.000% * 0.3887% (0.15 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 10 31.17 +/- 2.79 0.000% * 1.3248% (0.51 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 54 27.17 +/- 3.23 0.000% * 0.4607% (0.18 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 10 35.36 +/- 2.08 0.000% * 2.4959% (0.96 0.02 0.02) = 0.000% HA ASN 76 - HG2 GLU- 56 28.10 +/- 1.57 0.000% * 0.6175% (0.24 0.02 0.02) = 0.000% HA GLU- 75 - HG2 GLU- 56 24.44 +/- 1.22 0.000% * 0.2613% (0.10 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 56 28.32 +/- 1.47 0.000% * 0.5970% (0.23 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 109 30.88 +/- 3.24 0.000% * 0.8004% (0.31 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 56 24.62 +/- 1.13 0.000% * 0.2526% (0.10 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 GLU- 10 32.18 +/- 2.19 0.000% * 1.0765% (0.42 0.02 0.02) = 0.000% T HA GLU- 10 - HG3 GLU- 75 31.53 +/- 1.43 0.000% * 0.9737% (0.38 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 10 36.20 +/- 2.27 0.000% * 2.1033% (0.81 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 10 30.13 +/- 2.59 0.000% * 0.5606% (0.22 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 107 33.22 +/- 2.53 0.000% * 1.0023% (0.39 0.02 0.02) = 0.000% HA GLU- 12 - HG3 GLU- 75 29.93 +/- 2.30 0.000% * 0.4782% (0.18 0.02 0.02) = 0.000% T HA GLU- 12 - HG3 GLU- 56 31.04 +/- 2.66 0.000% * 0.5523% (0.21 0.02 0.02) = 0.000% HA ASN 119 - HG2 GLU- 56 31.83 +/- 3.06 0.000% * 0.5713% (0.22 0.02 0.02) = 0.000% HA GLU- 12 - HG2 GLU- 56 31.16 +/- 2.46 0.000% * 0.5713% (0.22 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 10 35.93 +/- 3.08 0.000% * 1.2257% (0.47 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 75 31.70 +/- 1.95 0.000% * 0.5959% (0.23 0.02 0.02) = 0.000% T HA GLU- 10 - HG3 GLU- 56 35.39 +/- 2.93 0.000% * 1.1247% (0.43 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 10 35.39 +/- 2.66 0.000% * 1.1290% (0.44 0.02 0.02) = 0.000% HA GLU- 10 - HG2 GLU- 56 35.53 +/- 2.71 0.000% * 1.1633% (0.45 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 56 32.10 +/- 2.70 0.000% * 0.5523% (0.21 0.02 0.02) = 0.000% HA GLU- 10 - HG3 GLU- 54 34.41 +/- 1.67 0.000% * 0.9381% (0.36 0.02 0.02) = 0.000% HA GLU- 12 - HG3 GLU- 54 31.11 +/- 1.50 0.000% * 0.4607% (0.18 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 10 41.59 +/- 2.93 0.000% * 2.4959% (0.96 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 10 40.90 +/- 3.20 0.000% * 2.0164% (0.78 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 56 34.62 +/- 2.82 0.000% * 0.6882% (0.27 0.02 0.02) = 0.000% HA ALA 11 - HG2 GLU- 56 34.72 +/- 2.56 0.000% * 0.7119% (0.27 0.02 0.02) = 0.000% T HA ASP- 82 - HG3 GLU- 109 25.81 +/- 1.85 0.000% * 0.1173% (0.05 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 10 33.56 +/- 2.72 0.000% * 0.4983% (0.19 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 54 34.28 +/- 1.47 0.000% * 0.5741% (0.22 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 107 30.04 +/- 2.42 0.000% * 0.1469% (0.06 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 54 29.06 +/- 1.18 0.000% * 0.1281% (0.05 0.02 0.02) = 0.000% T HA GLU- 10 - HG3 GLU- 109 40.94 +/- 3.29 0.000% * 0.8594% (0.33 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 10 44.52 +/- 2.82 0.000% * 1.2257% (0.47 0.02 0.02) = 0.000% HA GLU- 10 - HG3 GLU- 107 43.75 +/- 2.67 0.000% * 1.0762% (0.42 0.02 0.02) = 0.000% HA ASP- 82 - HG2 GLU- 56 32.42 +/- 1.64 0.000% * 0.1588% (0.06 0.02 0.02) = 0.000% T HA ASP- 82 - HG3 GLU- 56 32.60 +/- 1.65 0.000% * 0.1536% (0.06 0.02 0.02) = 0.000% T HA GLU- 12 - HG3 GLU- 109 39.71 +/- 3.64 0.000% * 0.4220% (0.16 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 109 41.61 +/- 3.44 0.000% * 0.5259% (0.20 0.02 0.02) = 0.000% HA GLU- 12 - HG3 GLU- 107 42.09 +/- 2.79 0.000% * 0.5285% (0.20 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 107 44.33 +/- 2.88 0.000% * 0.6586% (0.25 0.02 0.02) = 0.000% Peak unassigned. Peak 1874 (2.24, 2.24, 36.44 ppm): 7 diagonal assignments: HG3 GLU- 10 - HG3 GLU- 10 (0.99) kept HG2 GLU- 56 - HG2 GLU- 56 (0.41) HG3 GLU- 56 - HG3 GLU- 56 (0.39) 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): 105 chemical-shift based assignments, quality = 0.433, support = 1.53, residual support = 8.91: O T HB3 GLU- 10 - HG3 GLU- 10 2.92 +/- 0.14 14.959% * 59.7312% (0.66 2.31 13.49) = 66.080% kept O T HB3 GLU- 107 - HG3 GLU- 107 2.60 +/- 0.24 31.070% * 14.5162% (0.37 1.00 1.24) = 33.354% O HB3 GLU- 75 - HG3 GLU- 75 2.60 +/- 0.25 29.969% * 0.1096% (0.14 0.02 10.64) = 0.243% O HB3 GLU- 54 - HG3 GLU- 54 2.87 +/- 0.24 16.226% * 0.1560% (0.20 0.02 21.21) = 0.187% HG3 PRO 112 - HG3 GLU- 75 4.12 +/- 0.95 3.938% * 0.3157% (0.40 0.02 5.24) = 0.092% HB3 MET 118 - HG3 GLU- 109 19.15 +/- 5.01 1.091% * 0.2086% (0.26 0.02 0.02) = 0.017% HG2 PRO 112 - HG3 GLU- 75 4.92 +/- 0.70 1.218% * 0.1825% (0.23 0.02 5.24) = 0.016% HB2 LYS+ 108 - HG3 GLU- 107 5.82 +/- 1.02 0.584% * 0.0784% (0.10 0.02 4.30) = 0.003% T HB3 GLU- 107 - HG3 GLU- 109 7.72 +/- 1.40 0.101% * 0.1995% (0.25 0.02 0.02) = 0.001% HB2 LYS+ 108 - HG3 GLU- 109 6.46 +/- 1.39 0.358% * 0.0539% (0.07 0.02 4.28) = 0.001% HB3 GLU- 54 - HG3 GLU- 56 7.60 +/- 1.38 0.100% * 0.1690% (0.21 0.02 0.02) = 0.001% HB3 LYS+ 110 - HG3 GLU- 109 6.54 +/- 1.21 0.226% * 0.0539% (0.07 0.02 10.47) = 0.001% HB3 GLU- 54 - HG2 GLU- 56 7.81 +/- 1.26 0.064% * 0.1774% (0.23 0.02 0.02) = 0.001% HG2 PRO 116 - HG3 GLU- 75 12.53 +/- 3.28 0.027% * 0.3013% (0.38 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HG3 GLU- 10 13.12 +/- 1.44 0.002% * 0.7263% (0.92 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 107 19.16 +/- 5.38 0.005% * 0.2975% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 107 9.91 +/- 1.74 0.016% * 0.0784% (0.10 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 10 14.17 +/- 1.88 0.002% * 0.7509% (0.95 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 109 11.87 +/- 1.54 0.005% * 0.2142% (0.27 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 75 12.76 +/- 1.85 0.003% * 0.3074% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 75 11.73 +/- 1.52 0.011% * 0.0794% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 109 11.91 +/- 1.52 0.005% * 0.1239% (0.16 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 10 18.80 +/- 3.90 0.001% * 0.6947% (0.88 0.02 0.02) = 0.000% HB3 GLU- 45 - HG2 GLU- 56 13.86 +/- 2.20 0.002% * 0.1649% (0.21 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 56 14.16 +/- 2.33 0.002% * 0.1570% (0.20 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 107 16.11 +/- 1.99 0.001% * 0.3117% (0.40 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 GLU- 109 12.89 +/- 1.75 0.003% * 0.0744% (0.09 0.02 0.02) = 0.000% HB3 GLU- 107 - HG3 GLU- 75 16.43 +/- 2.15 0.001% * 0.2940% (0.37 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 10 17.78 +/- 1.90 0.000% * 0.5752% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 75 14.21 +/- 2.63 0.002% * 0.0794% (0.10 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 75 16.81 +/- 1.79 0.000% * 0.2940% (0.37 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 54 15.17 +/- 1.52 0.001% * 0.1449% (0.18 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG3 GLU- 54 17.29 +/- 2.37 0.000% * 0.2543% (0.32 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 109 17.34 +/- 2.69 0.001% * 0.2045% (0.26 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 107 16.40 +/- 1.84 0.001% * 0.1802% (0.23 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 GLU- 107 16.79 +/- 2.11 0.001% * 0.1082% (0.14 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 75 17.36 +/- 1.54 0.000% * 0.1676% (0.21 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 107 22.87 +/- 4.80 0.000% * 0.3035% (0.39 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 54 18.75 +/- 1.20 0.000% * 0.2105% (0.27 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 107 19.23 +/- 2.53 0.000% * 0.1781% (0.23 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 56 20.62 +/- 2.69 0.000% * 0.2281% (0.29 0.02 0.02) = 0.000% HB3 PRO 31 - HG2 GLU- 56 20.86 +/- 2.52 0.000% * 0.2395% (0.30 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 75 19.43 +/- 1.67 0.000% * 0.1803% (0.23 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 54 20.87 +/- 1.63 0.000% * 0.2731% (0.35 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 75 20.98 +/- 1.31 0.000% * 0.2434% (0.31 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 75 22.53 +/- 1.13 0.000% * 0.3178% (0.40 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 109 20.74 +/- 3.34 0.000% * 0.1224% (0.16 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 54 22.34 +/- 1.12 0.000% * 0.2749% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 54 19.33 +/- 2.52 0.000% * 0.0687% (0.09 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 109 24.57 +/- 5.03 0.000% * 0.1995% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 54 19.42 +/- 3.06 0.000% * 0.0687% (0.09 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 56 24.02 +/- 2.46 0.000% * 0.2978% (0.38 0.02 0.02) = 0.000% HB2 GLU- 18 - HG2 GLU- 56 24.22 +/- 2.24 0.000% * 0.3127% (0.40 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG2 GLU- 56 24.18 +/- 2.59 0.000% * 0.2893% (0.37 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 GLU- 54 19.53 +/- 1.29 0.000% * 0.0948% (0.12 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG3 GLU- 56 24.12 +/- 2.68 0.000% * 0.2755% (0.35 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 54 21.40 +/- 1.43 0.000% * 0.1579% (0.20 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 54 25.60 +/- 4.40 0.000% * 0.2606% (0.33 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 10 26.21 +/- 2.46 0.000% * 0.3960% (0.50 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 54 24.96 +/- 2.84 0.000% * 0.2543% (0.32 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG3 GLU- 56 26.88 +/- 3.06 0.000% * 0.2880% (0.37 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG2 GLU- 56 27.05 +/- 2.86 0.000% * 0.3024% (0.38 0.02 0.02) = 0.000% HG3 PRO 112 - HG2 GLU- 56 26.52 +/- 1.21 0.000% * 0.3106% (0.39 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 56 26.65 +/- 1.40 0.000% * 0.2958% (0.38 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 107 28.29 +/- 4.24 0.000% * 0.2903% (0.37 0.02 0.02) = 0.000% HG2 PRO 116 - HG2 GLU- 56 29.42 +/- 4.80 0.000% * 0.2965% (0.38 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 56 29.80 +/- 4.90 0.000% * 0.2823% (0.36 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG3 GLU- 54 27.76 +/- 1.47 0.000% * 0.2659% (0.34 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 54 29.17 +/- 3.38 0.000% * 0.2659% (0.34 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 10 33.96 +/- 2.76 0.000% * 0.7460% (0.95 0.02 0.02) = 0.000% HG2 PRO 86 - HG2 GLU- 56 29.49 +/- 2.84 0.000% * 0.2893% (0.37 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 56 29.38 +/- 3.12 0.000% * 0.2755% (0.35 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG2 GLU- 56 24.93 +/- 1.19 0.000% * 0.1078% (0.14 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 109 28.29 +/- 3.56 0.000% * 0.1652% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 GLU- 56 27.24 +/- 1.16 0.000% * 0.1796% (0.23 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 GLU- 56 25.07 +/- 1.25 0.000% * 0.1027% (0.13 0.02 0.02) = 0.000% HB2 HIS+ 14 - HG3 GLU- 75 30.16 +/- 1.23 0.000% * 0.3074% (0.39 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 56 27.35 +/- 1.30 0.000% * 0.1710% (0.22 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 107 27.71 +/- 1.86 0.000% * 0.1655% (0.21 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 107 30.04 +/- 2.83 0.000% * 0.2404% (0.30 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 109 26.85 +/- 2.69 0.000% * 0.1137% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 10 33.39 +/- 2.70 0.000% * 0.4313% (0.55 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 109 30.67 +/- 3.43 0.000% * 0.2157% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG2 GLU- 56 26.24 +/- 2.87 0.000% * 0.0781% (0.10 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 107 32.85 +/- 2.98 0.000% * 0.3138% (0.40 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 56 26.21 +/- 2.58 0.000% * 0.0744% (0.09 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 GLU- 10 32.07 +/- 2.62 0.000% * 0.2589% (0.33 0.02 0.02) = 0.000% HB3 MET 118 - HG2 GLU- 56 33.36 +/- 3.25 0.000% * 0.3024% (0.38 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 10 38.81 +/- 3.57 0.000% * 0.7263% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG2 GLU- 56 26.80 +/- 2.38 0.000% * 0.0781% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 56 26.73 +/- 2.38 0.000% * 0.0744% (0.09 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 56 33.67 +/- 2.98 0.000% * 0.2880% (0.37 0.02 0.02) = 0.000% HB3 GLU- 10 - HG3 GLU- 75 32.05 +/- 1.96 0.000% * 0.2188% (0.28 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 10 36.04 +/- 2.06 0.000% * 0.4261% (0.54 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 10 41.44 +/- 3.86 0.000% * 0.7119% (0.90 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG3 GLU- 10 43.81 +/- 3.28 0.000% * 0.6947% (0.88 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG2 GLU- 56 37.00 +/- 2.54 0.000% * 0.2153% (0.27 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG3 GLU- 54 35.83 +/- 1.78 0.000% * 0.1892% (0.24 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG3 GLU- 56 36.89 +/- 2.73 0.000% * 0.2050% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 10 38.22 +/- 3.11 0.000% * 0.1877% (0.24 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG3 GLU- 107 40.67 +/- 2.74 0.000% * 0.3035% (0.39 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG3 GLU- 109 39.02 +/- 3.26 0.000% * 0.2086% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 10 42.56 +/- 2.69 0.000% * 0.1877% (0.24 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG3 GLU- 109 41.75 +/- 3.13 0.000% * 0.1485% (0.19 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG3 GLU- 107 44.69 +/- 2.61 0.000% * 0.2160% (0.27 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.03 A, kept. Peak 1882 (1.59, 1.59, 36.44 ppm): 1 diagonal assignment: HB3 LYS+ 32 - HB3 LYS+ 32 (0.97) kept Peak 1891 (0.56, 2.08, 36.16 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 6.43, residual support = 141.5: O T QD1 ILE 101 - HB ILE 101 2.99 +/- 0.28 97.681% * 99.8187% (0.86 6.43 141.45) = 99.998% kept QD1 LEU 23 - HB ILE 101 5.87 +/- 0.75 2.315% * 0.0716% (0.20 0.02 0.02) = 0.002% QG2 VAL 122 - HB ILE 101 16.58 +/- 1.34 0.004% * 0.1097% (0.30 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1893 (4.97, 2.05, 35.94 ppm): 14 chemical-shift based assignments, quality = 0.0933, support = 2.21, residual support = 30.0: O HA PRO 31 - HB3 PRO 31 2.30 +/- 0.00 82.665% * 84.6652% (0.09 2.21 29.99) = 99.924% kept O HA ILE 101 - HB ILE 101 2.99 +/- 0.06 17.211% * 0.2927% (0.04 0.02 141.45) = 0.072% HA ALA 33 - HB3 PRO 31 7.17 +/- 0.10 0.091% * 2.4564% (0.30 0.02 0.02) = 0.003% HA MET 97 - HB3 PRO 31 10.04 +/- 0.28 0.012% * 3.0677% (0.37 0.02 0.02) = 0.001% HA HIS+ 98 - HB ILE 101 10.37 +/- 0.47 0.010% * 0.6630% (0.08 0.02 0.02) = 0.000% HA HIS+ 98 - HB3 PRO 31 12.00 +/- 0.40 0.004% * 1.3753% (0.17 0.02 0.02) = 0.000% HA MET 97 - HB ILE 101 14.05 +/- 0.53 0.002% * 1.4788% (0.18 0.02 0.02) = 0.000% HA SER 69 - HB3 PRO 31 15.13 +/- 0.72 0.001% * 1.9845% (0.24 0.02 0.02) = 0.000% HA SER 69 - HB ILE 101 15.72 +/- 0.66 0.001% * 0.9567% (0.12 0.02 0.02) = 0.000% HA ILE 68 - HB ILE 101 13.41 +/- 0.58 0.002% * 0.2927% (0.04 0.02 0.02) = 0.000% HA ILE 68 - HB3 PRO 31 16.95 +/- 0.58 0.001% * 0.6071% (0.07 0.02 0.02) = 0.000% HA ILE 101 - HB3 PRO 31 17.06 +/- 0.69 0.001% * 0.6071% (0.07 0.02 0.02) = 0.000% HA PRO 31 - HB ILE 101 17.63 +/- 0.50 0.000% * 0.3687% (0.04 0.02 0.02) = 0.000% HA ALA 33 - HB ILE 101 23.50 +/- 0.53 0.000% * 1.1841% (0.14 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1894 (2.07, 2.06, 36.16 ppm): 1 diagonal assignment: HB ILE 101 - HB ILE 101 (0.71) kept Peak 1895 (1.63, 2.06, 36.09 ppm): 9 chemical-shift based assignments, quality = 0.757, support = 4.89, residual support = 141.4: O HG12 ILE 101 - HB ILE 101 2.72 +/- 0.16 98.851% * 97.6541% (0.76 4.89 141.45) = 99.995% kept HG LEU 23 - HB ILE 101 6.81 +/- 1.47 1.077% * 0.3996% (0.76 0.02 0.02) = 0.004% HB ILE 68 - HB ILE 101 11.07 +/- 0.69 0.025% * 0.3970% (0.75 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB ILE 101 10.76 +/- 0.75 0.029% * 0.1366% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB ILE 101 13.91 +/- 2.66 0.015% * 0.1950% (0.37 0.02 0.02) = 0.000% HG LEU 43 - HB ILE 101 16.64 +/- 1.43 0.002% * 0.3970% (0.75 0.02 0.02) = 0.000% HB VAL 122 - HB ILE 101 18.72 +/- 1.28 0.001% * 0.3970% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB ILE 101 24.14 +/- 0.75 0.000% * 0.3346% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB ILE 101 21.16 +/- 1.08 0.001% * 0.0892% (0.17 0.02 0.02) = 0.000% Distance limit 4.77 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 = 4.97, residual support = 141.5: O HG13 ILE 101 - HB ILE 101 2.32 +/- 0.16 99.437% * 98.4896% (0.89 4.97 141.45) = 99.999% kept QB ALA 103 - HB ILE 101 5.70 +/- 0.67 0.555% * 0.2106% (0.47 0.02 0.02) = 0.001% HB2 LYS+ 55 - HB ILE 101 12.20 +/- 0.93 0.007% * 0.3205% (0.72 0.02 0.02) = 0.000% HB3 LEU 74 - HB ILE 101 17.49 +/- 1.11 0.001% * 0.3343% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB ILE 101 20.07 +/- 0.78 0.000% * 0.2589% (0.58 0.02 0.02) = 0.000% HG2 LYS+ 81 - HB ILE 101 27.48 +/- 0.94 0.000% * 0.3862% (0.87 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1897 (0.72, 2.07, 36.17 ppm): 8 chemical-shift based assignments, quality = 0.774, support = 6.43, residual support = 141.5: O QG2 ILE 101 - HB ILE 101 2.12 +/- 0.01 99.973% * 98.3469% (0.77 6.43 141.45) = 100.000% kept QD1 ILE 68 - HB ILE 101 9.78 +/- 0.92 0.012% * 0.2558% (0.65 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 101 11.74 +/- 0.95 0.004% * 0.3007% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB ILE 101 11.33 +/- 1.74 0.006% * 0.1270% (0.32 0.02 0.02) = 0.000% QG2 THR 96 - HB ILE 101 12.52 +/- 0.73 0.003% * 0.2704% (0.68 0.02 0.02) = 0.000% QG1 VAL 40 - HB ILE 101 15.26 +/- 1.12 0.001% * 0.2704% (0.68 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 101 17.26 +/- 0.74 0.000% * 0.3715% (0.94 0.02 0.02) = 0.000% QD1 ILE 19 - HB ILE 101 16.55 +/- 0.53 0.000% * 0.0574% (0.15 0.02 0.02) = 0.000% Distance limit 4.42 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 = 4.86, residual support = 44.6: O HN LYS+ 60 - HB3 LYS+ 60 3.73 +/- 0.21 99.430% * 98.1584% (0.75 4.86 44.64) = 99.998% kept HN LYS+ 60 - HB2 LYS+ 66 9.95 +/- 1.24 0.383% * 0.4584% (0.86 0.02 0.02) = 0.002% HN ASN 57 - HB3 LYS+ 60 11.18 +/- 0.87 0.158% * 0.2548% (0.48 0.02 0.02) = 0.000% HN ASN 57 - HB2 LYS+ 66 17.26 +/- 0.95 0.012% * 0.2894% (0.54 0.02 0.02) = 0.000% HN LYS+ 32 - HB3 LYS+ 60 19.45 +/- 1.33 0.006% * 0.3092% (0.58 0.02 0.02) = 0.000% HN LYS+ 32 - HB2 LYS+ 66 19.73 +/- 0.64 0.005% * 0.3511% (0.66 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 LYS+ 72 20.64 +/- 1.41 0.004% * 0.0745% (0.14 0.02 0.02) = 0.000% HN LYS+ 32 - HB3 LYS+ 72 22.87 +/- 0.91 0.002% * 0.0571% (0.11 0.02 0.02) = 0.000% HN ASN 57 - HB3 LYS+ 72 26.80 +/- 0.99 0.001% * 0.0470% (0.09 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1912 (4.43, 1.66, 34.55 ppm): 18 chemical-shift based assignments, quality = 0.616, support = 2.58, residual support = 19.7: O HA LYS+ 66 - HB3 LYS+ 66 2.40 +/- 0.05 99.458% * 91.4216% (0.62 2.58 19.68) = 99.995% kept HA LYS+ 111 - HB3 LYS+ 66 6.53 +/- 1.02 0.368% * 1.0321% (0.90 0.02 0.02) = 0.004% HA PRO 86 - HB3 MET 97 9.60 +/- 1.32 0.056% * 0.3026% (0.26 0.02 0.02) = 0.000% HA PRO 112 - HB3 LYS+ 66 8.12 +/- 0.68 0.075% * 0.2042% (0.18 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 MET 97 11.14 +/- 0.69 0.011% * 0.6733% (0.58 0.02 0.02) = 0.000% HA PRO 116 - HB3 LYS+ 66 12.61 +/- 2.72 0.017% * 0.2573% (0.22 0.02 0.02) = 0.000% HB THR 24 - HB3 MET 97 13.42 +/- 1.00 0.004% * 0.9781% (0.85 0.02 0.02) = 0.000% HA MET 118 - HB3 LYS+ 66 13.90 +/- 2.24 0.005% * 0.4627% (0.40 0.02 0.02) = 0.000% HB THR 24 - HB3 LYS+ 66 15.99 +/- 1.44 0.001% * 1.0298% (0.89 0.02 0.02) = 0.000% HA LYS+ 111 - HB3 MET 97 16.24 +/- 1.34 0.001% * 0.9802% (0.85 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 MET 97 16.75 +/- 0.59 0.001% * 0.4395% (0.38 0.02 0.02) = 0.000% HA PRO 86 - HB3 LYS+ 66 16.51 +/- 1.39 0.001% * 0.3185% (0.28 0.02 0.02) = 0.000% HA GLU- 50 - HB3 MET 97 16.62 +/- 0.59 0.001% * 0.2725% (0.24 0.02 0.02) = 0.000% HA GLU- 50 - HB3 LYS+ 66 18.83 +/- 0.80 0.000% * 0.2869% (0.25 0.02 0.02) = 0.000% HA PRO 112 - HB3 MET 97 18.56 +/- 0.88 0.000% * 0.1940% (0.17 0.02 0.02) = 0.000% HA MET 118 - HB3 MET 97 23.08 +/- 2.98 0.000% * 0.4395% (0.38 0.02 0.02) = 0.000% HA PRO 116 - HB3 MET 97 23.24 +/- 2.92 0.000% * 0.2444% (0.21 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 LYS+ 66 27.00 +/- 0.60 0.000% * 0.4627% (0.40 0.02 0.02) = 0.000% Distance limit 5.34 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 = 4.3, residual support = 44.6: O T HA LYS+ 60 - HB3 LYS+ 60 2.70 +/- 0.17 98.710% * 93.8320% (0.80 4.30 44.64) = 99.994% kept HB THR 61 - HB3 LYS+ 60 5.80 +/- 0.32 1.090% * 0.4717% (0.87 0.02 18.83) = 0.006% T HA LYS+ 60 - HB2 LYS+ 66 9.73 +/- 1.71 0.118% * 0.4822% (0.89 0.02 0.02) = 0.001% T HA TRP 51 - HB3 LYS+ 60 13.01 +/- 1.41 0.019% * 0.4472% (0.82 0.02 0.02) = 0.000% HB THR 61 - HB2 LYS+ 66 12.14 +/- 0.80 0.014% * 0.5212% (0.96 0.02 0.02) = 0.000% HA ASN 57 - HB3 LYS+ 60 10.51 +/- 0.57 0.035% * 0.0729% (0.13 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 LYS+ 60 16.03 +/- 2.01 0.005% * 0.4563% (0.84 0.02 0.02) = 0.000% T HA TRP 51 - HB2 LYS+ 66 16.99 +/- 0.91 0.002% * 0.4941% (0.91 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 LYS+ 66 17.63 +/- 1.25 0.001% * 0.5041% (0.93 0.02 0.02) = 0.000% HA SER 27 - HB3 LYS+ 60 19.58 +/- 1.88 0.001% * 0.3786% (0.70 0.02 0.02) = 0.000% HA ALA 37 - HB2 LYS+ 66 19.52 +/- 1.07 0.001% * 0.4363% (0.80 0.02 0.02) = 0.000% HA SER 27 - HB2 LYS+ 66 20.59 +/- 1.16 0.001% * 0.4183% (0.77 0.02 0.02) = 0.000% HA ALA 37 - HB3 LYS+ 60 21.73 +/- 1.10 0.000% * 0.3949% (0.73 0.02 0.02) = 0.000% HA ASN 57 - HB2 LYS+ 66 16.98 +/- 0.93 0.002% * 0.0806% (0.15 0.02 0.02) = 0.000% HA SER 88 - HB2 LYS+ 66 21.31 +/- 1.13 0.000% * 0.2342% (0.43 0.02 0.02) = 0.000% HA SER 88 - HB3 LYS+ 60 25.61 +/- 1.78 0.000% * 0.2120% (0.39 0.02 0.02) = 0.000% HA ALA 91 - HB2 LYS+ 66 26.97 +/- 0.88 0.000% * 0.2957% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HB3 LYS+ 60 30.00 +/- 1.45 0.000% * 0.2677% (0.49 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1914 (2.24, 1.67, 34.43 ppm): 38 chemical-shift based assignments, quality = 0.325, support = 1.48, residual support = 4.79: O HG3 MET 97 - HB3 MET 97 2.55 +/- 0.20 97.763% * 51.9229% (0.32 1.48 4.80) = 99.920% kept HG2 PRO 112 - HB3 LYS+ 66 5.32 +/- 0.77 1.789% * 1.9922% (0.92 0.02 0.02) = 0.070% HG3 GLN 102 - HB3 LYS+ 66 7.84 +/- 1.27 0.207% * 1.2935% (0.60 0.02 0.02) = 0.005% HG2 GLU- 64 - HB3 LYS+ 66 8.75 +/- 1.13 0.078% * 1.4983% (0.70 0.02 0.02) = 0.002% HG3 GLU- 64 - HB3 LYS+ 66 9.26 +/- 0.51 0.047% * 0.8491% (0.39 0.02 0.02) = 0.001% HG3 MET 97 - HB3 LYS+ 66 10.22 +/- 0.90 0.036% * 0.6820% (0.32 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 LYS+ 66 13.17 +/- 2.25 0.011% * 1.5281% (0.71 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 MET 97 11.83 +/- 0.33 0.011% * 1.0802% (0.50 0.02 0.02) = 0.000% HB VAL 80 - HB3 MET 97 10.91 +/- 1.15 0.025% * 0.2779% (0.13 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 MET 97 14.73 +/- 0.39 0.003% * 1.8414% (0.85 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 MET 97 15.24 +/- 0.83 0.003% * 2.0457% (0.95 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 LYS+ 66 14.25 +/- 0.68 0.004% * 0.8244% (0.38 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 MET 97 14.68 +/- 0.60 0.003% * 0.9205% (0.43 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 MET 97 15.78 +/- 0.62 0.002% * 1.3282% (0.62 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 MET 97 16.74 +/- 0.65 0.001% * 1.8018% (0.84 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 MET 97 17.05 +/- 1.13 0.001% * 1.5385% (0.71 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 LYS+ 66 16.53 +/- 1.97 0.002% * 0.8964% (0.42 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 MET 97 17.88 +/- 0.91 0.001% * 1.6441% (0.76 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 MET 97 16.18 +/- 0.72 0.002% * 0.8466% (0.39 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 MET 97 17.02 +/- 1.19 0.001% * 0.8719% (0.40 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 LYS+ 66 16.98 +/- 1.30 0.002% * 0.7504% (0.35 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 LYS+ 66 17.00 +/- 0.80 0.001% * 0.8964% (0.42 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 MET 97 20.70 +/- 2.48 0.000% * 2.0125% (0.93 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 MET 97 21.86 +/- 3.33 0.001% * 1.5691% (0.73 0.02 0.02) = 0.000% HB VAL 80 - HB3 LYS+ 66 14.78 +/- 1.08 0.003% * 0.2706% (0.13 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 MET 97 18.05 +/- 1.01 0.001% * 0.7706% (0.36 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LYS+ 66 21.26 +/- 0.89 0.000% * 1.6011% (0.74 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 MET 97 22.27 +/- 1.58 0.000% * 2.0486% (0.95 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 LYS+ 66 22.45 +/- 1.14 0.000% * 1.9951% (0.93 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 MET 97 22.40 +/- 1.53 0.000% * 1.9815% (0.92 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 LYS+ 66 22.32 +/- 1.13 0.000% * 1.9296% (0.90 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 LYS+ 66 23.70 +/- 1.14 0.000% * 1.7547% (0.81 0.02 0.02) = 0.000% HG3 MET 126 - HB3 LYS+ 66 20.51 +/- 2.35 0.001% * 0.4986% (0.23 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 LYS+ 66 22.80 +/- 0.58 0.000% * 1.0520% (0.49 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 LYS+ 66 26.29 +/- 0.76 0.000% * 1.7932% (0.83 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 MET 97 24.68 +/- 2.71 0.000% * 0.9205% (0.43 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 LYS+ 66 30.98 +/- 2.56 0.000% * 1.9599% (0.91 0.02 0.02) = 0.000% HG3 MET 126 - HB3 MET 97 27.10 +/- 3.91 0.000% * 0.5120% (0.24 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1915 (2.14, 2.36, 34.32 ppm): 14 chemical-shift based assignments, quality = 0.26, support = 3.94, residual support = 29.7: O HB3 LYS+ 78 - HB2 LYS+ 78 1.75 +/- 0.00 99.994% * 94.9850% (0.26 3.94 29.74) = 100.000% kept HB3 GLU- 75 - HB2 LYS+ 78 10.06 +/- 0.64 0.003% * 0.4833% (0.26 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 LYS+ 78 11.28 +/- 1.02 0.002% * 0.5773% (0.31 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 LYS+ 78 15.40 +/- 1.41 0.000% * 0.6213% (0.33 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 LYS+ 78 15.53 +/- 1.70 0.000% * 0.4560% (0.25 0.02 0.02) = 0.000% HG2 GLU- 45 - HB2 LYS+ 78 16.40 +/- 1.18 0.000% * 0.5271% (0.28 0.02 0.02) = 0.000% HB VAL 47 - HB2 LYS+ 78 16.18 +/- 1.06 0.000% * 0.3828% (0.21 0.02 0.02) = 0.000% HB3 LEU 43 - HB2 LYS+ 78 13.82 +/- 1.11 0.000% * 0.1249% (0.07 0.02 0.02) = 0.000% HB VAL 87 - HB2 LYS+ 78 17.93 +/- 1.18 0.000% * 0.2368% (0.13 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 LYS+ 78 18.49 +/- 1.07 0.000% * 0.2856% (0.15 0.02 0.02) = 0.000% T HB2 ASP- 28 - HB2 LYS+ 78 24.70 +/- 1.32 0.000% * 0.6297% (0.34 0.02 0.02) = 0.000% HB VAL 105 - HB2 LYS+ 78 26.27 +/- 2.03 0.000% * 0.4082% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 LYS+ 78 22.05 +/- 0.92 0.000% * 0.1572% (0.08 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 LYS+ 78 27.20 +/- 3.32 0.000% * 0.1249% (0.07 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1916 (1.68, 1.85, 34.48 ppm): 24 chemical-shift based assignments, quality = 0.301, support = 2.21, residual support = 19.7: O HB3 LYS+ 66 - HB2 LYS+ 66 1.75 +/- 0.00 99.778% * 77.9301% (0.30 2.21 19.68) = 99.998% kept T HB ILE 100 - HB2 LYS+ 66 6.43 +/- 1.39 0.163% * 0.7760% (0.33 0.02 0.02) = 0.002% HG3 ARG+ 84 - HB3 LYS+ 72 6.83 +/- 0.96 0.041% * 0.2827% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 LYS+ 60 9.10 +/- 1.06 0.007% * 0.6566% (0.28 0.02 0.02) = 0.000% T HB ILE 100 - HB3 LYS+ 60 9.79 +/- 0.89 0.004% * 0.7224% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB2 LYS+ 66 12.82 +/- 0.82 0.001% * 1.4203% (0.61 0.02 0.02) = 0.000% HB3 MET 97 - HB2 LYS+ 66 12.38 +/- 0.84 0.001% * 1.0064% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 LYS+ 72 10.19 +/- 0.36 0.003% * 0.1404% (0.06 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 66 16.35 +/- 0.95 0.000% * 2.0631% (0.88 0.02 0.02) = 0.000% HB3 MET 97 - HB3 LYS+ 60 15.44 +/- 1.42 0.000% * 0.9369% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 LYS+ 60 17.42 +/- 1.43 0.000% * 1.9078% (0.81 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 60 18.50 +/- 1.32 0.000% * 1.9206% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB2 LYS+ 66 17.51 +/- 0.75 0.000% * 1.5014% (0.64 0.02 0.02) = 0.000% T HB ILE 100 - HB3 LYS+ 72 12.10 +/- 0.71 0.001% * 0.1545% (0.07 0.02 0.02) = 0.000% HB3 MET 97 - HB3 LYS+ 72 13.16 +/- 0.95 0.001% * 0.2003% (0.09 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 LYS+ 60 19.29 +/- 1.36 0.000% * 1.3222% (0.56 0.02 0.02) = 0.000% HB3 MET 126 - HB2 LYS+ 66 21.53 +/- 2.37 0.000% * 1.1706% (0.50 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB2 LYS+ 66 22.61 +/- 1.54 0.000% * 2.0494% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 72 17.25 +/- 0.95 0.000% * 0.4107% (0.18 0.02 0.02) = 0.000% HB3 MET 126 - HB3 LYS+ 72 17.33 +/- 3.24 0.000% * 0.2330% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB3 LYS+ 60 21.46 +/- 1.23 0.000% * 1.3977% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB3 LYS+ 72 17.30 +/- 1.21 0.000% * 0.2989% (0.13 0.02 0.02) = 0.000% HB3 MET 126 - HB3 LYS+ 60 27.48 +/- 4.27 0.000% * 1.0898% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 LYS+ 72 30.84 +/- 1.45 0.000% * 0.4080% (0.17 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1917 (1.67, 1.66, 34.47 ppm): 2 diagonal assignments: HB3 MET 97 - HB3 MET 97 (0.81) kept HB3 LYS+ 66 - HB3 LYS+ 66 (0.79) Peak 1918 (1.51, 1.86, 34.37 ppm): 20 chemical-shift based assignments, quality = 0.381, support = 2.73, residual support = 36.9: O HB2 LYS+ 72 - HB3 LYS+ 72 1.75 +/- 0.00 95.467% * 90.8513% (0.38 2.73 36.90) = 99.966% kept O HG3 LYS+ 72 - HB3 LYS+ 72 2.96 +/- 0.09 4.230% * 0.6789% (0.39 0.02 36.90) = 0.033% QB ALA 70 - HB3 LYS+ 72 4.82 +/- 0.56 0.279% * 0.1512% (0.09 0.02 2.12) = 0.000% HB3 LYS+ 44 - HB3 LYS+ 60 8.06 +/- 1.20 0.014% * 0.1629% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 LYS+ 66 9.26 +/- 1.11 0.006% * 0.2089% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 72 - HB2 LYS+ 66 12.48 +/- 0.68 0.001% * 1.0347% (0.59 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB2 LYS+ 66 14.25 +/- 2.88 0.001% * 0.9744% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB2 LYS+ 66 13.36 +/- 0.83 0.001% * 1.0556% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB3 LYS+ 60 17.36 +/- 3.25 0.000% * 0.7601% (0.43 0.02 0.02) = 0.000% QB ALA 70 - HB2 LYS+ 66 12.64 +/- 0.53 0.001% * 0.2350% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB3 LYS+ 72 17.37 +/- 2.57 0.000% * 0.6267% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 72 - HB3 LYS+ 60 19.66 +/- 1.04 0.000% * 0.8071% (0.46 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB3 LYS+ 60 20.61 +/- 1.26 0.000% * 0.8234% (0.47 0.02 0.02) = 0.000% QB ALA 70 - HB VAL 94 14.70 +/- 0.82 0.000% * 0.0879% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 72 - HB VAL 94 20.37 +/- 0.82 0.000% * 0.3870% (0.22 0.02 0.02) = 0.000% QB ALA 70 - HB3 LYS+ 60 18.06 +/- 0.89 0.000% * 0.1833% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB3 LYS+ 72 17.67 +/- 1.44 0.000% * 0.1344% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB VAL 94 16.09 +/- 1.15 0.000% * 0.0781% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB VAL 94 22.13 +/- 1.12 0.000% * 0.3948% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB VAL 94 30.93 +/- 4.20 0.000% * 0.3645% (0.21 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1919 (1.11, 1.85, 34.53 ppm): 10 chemical-shift based assignments, quality = 0.782, support = 2.96, residual support = 18.8: QG2 THR 61 - HB3 LYS+ 60 3.83 +/- 0.14 84.768% * 96.7560% (0.78 2.96 18.83) = 99.943% kept HD3 LYS+ 111 - HB2 LYS+ 66 5.83 +/- 1.26 14.321% * 0.2999% (0.36 0.02 0.02) = 0.052% QG2 THR 61 - HB2 LYS+ 66 9.78 +/- 0.89 0.381% * 0.6092% (0.73 0.02 0.02) = 0.003% HD3 LYS+ 111 - HB3 LYS+ 60 10.00 +/- 1.36 0.352% * 0.3221% (0.39 0.02 0.02) = 0.001% QG2 THR 79 - HB2 LYS+ 66 12.98 +/- 0.68 0.063% * 0.6327% (0.76 0.02 0.02) = 0.000% QG2 THR 79 - HB3 LYS+ 60 15.94 +/- 1.13 0.019% * 0.6796% (0.81 0.02 0.02) = 0.000% QG2 THR 95 - HB2 LYS+ 66 12.87 +/- 0.70 0.063% * 0.1125% (0.13 0.02 0.02) = 0.000% QG2 THR 95 - HB3 LYS+ 60 15.76 +/- 1.20 0.024% * 0.1209% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB3 LYS+ 60 20.51 +/- 1.95 0.006% * 0.2418% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LYS+ 66 21.87 +/- 1.11 0.003% * 0.2251% (0.27 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1920 (1.10, 1.67, 34.54 ppm): 8 chemical-shift based assignments, quality = 0.394, support = 0.328, residual support = 0.563: QG2 THR 95 - HB3 MET 97 3.18 +/- 0.19 96.621% * 65.1332% (0.39 0.33 0.56) = 99.911% kept HD3 LYS+ 111 - HB3 LYS+ 66 6.01 +/- 1.00 3.210% * 1.4352% (0.14 0.02 0.02) = 0.073% QG2 THR 61 - HB3 LYS+ 66 10.84 +/- 0.63 0.069% * 4.5276% (0.45 0.02 0.02) = 0.005% QG2 THR 79 - HB3 LYS+ 66 12.50 +/- 0.45 0.028% * 9.2811% (0.92 0.02 0.02) = 0.004% QG2 THR 79 - HB3 MET 97 12.79 +/- 0.81 0.025% * 9.6189% (0.96 0.02 0.02) = 0.004% QG2 THR 95 - HB3 LYS+ 66 12.37 +/- 0.59 0.030% * 3.8241% (0.38 0.02 0.02) = 0.002% QG2 THR 61 - HB3 MET 97 15.63 +/- 0.95 0.008% * 4.6924% (0.47 0.02 0.02) = 0.001% HD3 LYS+ 111 - HB3 MET 97 15.41 +/- 1.25 0.008% * 1.4875% (0.15 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1921 (0.90, 1.66, 34.53 ppm): 20 chemical-shift based assignments, quality = 0.932, support = 2.01, residual support = 6.12: QD1 LEU 67 - HB3 LYS+ 66 4.26 +/- 0.09 66.659% * 88.2735% (0.94 2.02 6.14) = 99.624% kept QG2 VAL 40 - HB3 MET 97 6.26 +/- 0.83 9.311% * 0.8974% (0.96 0.02 0.02) = 0.141% QG2 VAL 87 - HB3 MET 97 7.17 +/- 1.11 4.862% * 0.8974% (0.96 0.02 0.02) = 0.074% QD1 LEU 67 - HB3 MET 97 7.61 +/- 0.65 2.365% * 0.8660% (0.93 0.02 0.02) = 0.035% QG1 VAL 47 - HB3 MET 97 8.07 +/- 0.74 1.690% * 0.8894% (0.95 0.02 0.02) = 0.025% HG12 ILE 68 - HB3 LYS+ 66 6.15 +/- 0.40 8.064% * 0.1792% (0.19 0.02 0.02) = 0.024% QG2 VAL 40 - HB3 LYS+ 66 8.16 +/- 0.60 1.516% * 0.9053% (0.97 0.02 0.02) = 0.023% QG1 VAL 47 - HB3 LYS+ 66 8.34 +/- 0.54 1.330% * 0.8973% (0.96 0.02 0.02) = 0.020% QG1 VAL 80 - HB3 MET 97 8.81 +/- 1.24 1.307% * 0.7496% (0.80 0.02 0.02) = 0.017% QG2 VAL 80 - HB3 MET 97 8.61 +/- 1.37 1.637% * 0.3061% (0.33 0.02 0.02) = 0.008% QG1 VAL 80 - HB3 LYS+ 66 12.55 +/- 0.93 0.113% * 0.7562% (0.81 0.02 0.02) = 0.001% QG2 VAL 125 - HB3 LYS+ 66 12.04 +/- 1.16 0.175% * 0.4406% (0.47 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB3 LYS+ 66 11.57 +/- 1.86 0.322% * 0.2257% (0.24 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 MET 97 10.26 +/- 0.82 0.390% * 0.1776% (0.19 0.02 0.02) = 0.001% QG2 VAL 80 - HB3 LYS+ 66 12.18 +/- 1.09 0.143% * 0.3088% (0.33 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 LYS+ 66 16.19 +/- 2.87 0.046% * 0.8357% (0.89 0.02 0.02) = 0.001% QG2 VAL 87 - HB3 LYS+ 66 15.23 +/- 0.77 0.033% * 0.9053% (0.97 0.02 0.02) = 0.001% QG2 VAL 125 - HB3 MET 97 17.33 +/- 2.62 0.022% * 0.4368% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 MET 97 19.39 +/- 2.57 0.010% * 0.2238% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 MET 97 26.18 +/- 3.15 0.002% * 0.8284% (0.89 0.02 0.02) = 0.000% Distance limit 5.28 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 = 0.245, support = 5.12, residual support = 21.5: HN VAL 73 - HB3 LYS+ 72 3.26 +/- 0.31 86.318% * 95.9194% (0.25 5.12 21.52) = 99.886% kept HN LYS+ 20 - HB VAL 94 4.64 +/- 0.39 13.657% * 0.6883% (0.45 0.02 8.41) = 0.113% HN THR 39 - HB VAL 94 16.39 +/- 0.52 0.006% * 0.7390% (0.48 0.02 0.02) = 0.000% HN VAL 80 - HB VAL 94 16.82 +/- 1.13 0.005% * 0.7148% (0.47 0.02 0.02) = 0.000% HN VAL 80 - HB3 LYS+ 72 16.23 +/- 1.05 0.007% * 0.4472% (0.29 0.02 0.02) = 0.000% HN LYS+ 20 - HB3 LYS+ 72 17.35 +/- 0.93 0.005% * 0.4306% (0.28 0.02 0.02) = 0.000% HN THR 39 - HB3 LYS+ 72 21.30 +/- 1.20 0.001% * 0.4624% (0.30 0.02 0.02) = 0.000% HN VAL 73 - HB VAL 94 22.47 +/- 0.65 0.001% * 0.5984% (0.39 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1923 (8.32, 2.18, 33.96 ppm): 48 chemical-shift based assignments, quality = 0.608, support = 4.39, residual support = 37.4: O HN VAL 99 - HB VAL 99 2.85 +/- 0.33 89.895% * 90.4041% (0.61 4.40 37.43) = 99.989% kept HN ALA 91 - HG2 GLN 16 5.79 +/- 0.98 3.550% * 0.1204% (0.18 0.02 0.02) = 0.005% HN ALA 91 - HG3 GLN 16 5.57 +/- 0.97 3.513% * 0.0486% (0.07 0.02 0.02) = 0.002% HN ASN 76 - HB3 LYS+ 78 6.10 +/- 0.91 1.438% * 0.0947% (0.14 0.02 0.02) = 0.002% HN VAL 99 - HG3 MET 97 6.54 +/- 0.86 1.297% * 0.0758% (0.11 0.02 0.02) = 0.001% HN VAL 99 - HG2 GLN 102 10.36 +/- 1.03 0.045% * 0.5091% (0.75 0.02 0.02) = 0.000% HN GLY 114 - HG2 GLN 102 12.76 +/- 2.29 0.027% * 0.6302% (0.93 0.02 0.02) = 0.000% HN GLU- 109 - HG2 GLN 102 10.24 +/- 1.74 0.127% * 0.1113% (0.16 0.02 0.02) = 0.000% HN ASN 76 - HG2 GLN 102 13.42 +/- 1.11 0.010% * 0.6344% (0.94 0.02 0.02) = 0.000% HN GLU- 50 - HB VAL 99 12.61 +/- 0.68 0.016% * 0.3323% (0.49 0.02 0.02) = 0.000% HN ASN 76 - HB VAL 99 14.58 +/- 0.93 0.006% * 0.5126% (0.76 0.02 0.02) = 0.000% HN GLU- 50 - HG2 GLN 102 14.80 +/- 1.28 0.006% * 0.4113% (0.61 0.02 0.02) = 0.000% HN ASN 76 - HG3 MET 97 11.50 +/- 1.09 0.023% * 0.0945% (0.14 0.02 0.02) = 0.000% HN GLY 114 - HG2 MET 126 17.75 +/- 4.07 0.004% * 0.4635% (0.68 0.02 0.02) = 0.000% HN ASN 76 - HG2 MET 126 17.97 +/- 3.22 0.003% * 0.4666% (0.69 0.02 0.02) = 0.000% HN ASN 76 - HG3 MET 126 17.86 +/- 3.49 0.004% * 0.1578% (0.23 0.02 0.02) = 0.000% HN GLY 114 - HB VAL 99 19.24 +/- 1.80 0.001% * 0.5092% (0.75 0.02 0.02) = 0.000% HN GLY 114 - HG3 MET 126 17.67 +/- 3.80 0.004% * 0.1568% (0.23 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 78 15.04 +/- 1.72 0.005% * 0.0941% (0.14 0.02 0.02) = 0.000% HN GLU- 50 - HG3 MET 97 14.86 +/- 1.10 0.007% * 0.0612% (0.09 0.02 0.02) = 0.000% HN GLU- 109 - HB VAL 99 16.82 +/- 2.50 0.004% * 0.0900% (0.13 0.02 0.02) = 0.000% HN ALA 91 - HG3 MET 97 14.61 +/- 0.59 0.006% * 0.0263% (0.04 0.02 0.02) = 0.000% HN VAL 99 - HB3 LYS+ 78 17.49 +/- 0.87 0.002% * 0.0760% (0.11 0.02 0.02) = 0.000% HN VAL 99 - HG2 GLN 16 22.93 +/- 0.72 0.000% * 0.3466% (0.51 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 99 19.73 +/- 0.69 0.001% * 0.1428% (0.21 0.02 0.02) = 0.000% HN GLY 114 - HG3 MET 97 19.48 +/- 1.94 0.001% * 0.0938% (0.14 0.02 0.02) = 0.000% HN GLU- 50 - HG2 GLN 16 24.59 +/- 1.27 0.000% * 0.2800% (0.41 0.02 0.02) = 0.000% HN GLU- 109 - HG2 MET 126 22.67 +/- 4.64 0.001% * 0.0819% (0.12 0.02 0.02) = 0.000% HN ASN 76 - HG2 GLN 16 26.45 +/- 0.51 0.000% * 0.4319% (0.64 0.02 0.02) = 0.000% HN VAL 99 - HG2 MET 126 27.11 +/- 2.20 0.000% * 0.3744% (0.55 0.02 0.02) = 0.000% HN VAL 99 - HG3 GLN 16 22.72 +/- 0.89 0.000% * 0.1401% (0.21 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 78 20.95 +/- 0.93 0.001% * 0.0614% (0.09 0.02 0.02) = 0.000% HN GLU- 109 - HG3 MET 126 22.52 +/- 4.53 0.001% * 0.0277% (0.04 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLN 16 24.54 +/- 1.65 0.000% * 0.1131% (0.17 0.02 0.02) = 0.000% HN ASN 76 - HG3 GLN 16 26.37 +/- 1.20 0.000% * 0.1745% (0.26 0.02 0.02) = 0.000% HN VAL 99 - HG3 MET 126 26.93 +/- 2.26 0.000% * 0.1267% (0.19 0.02 0.02) = 0.000% HN ALA 91 - HG2 GLN 102 28.10 +/- 1.23 0.000% * 0.1768% (0.26 0.02 0.02) = 0.000% HN GLU- 109 - HG3 MET 97 20.06 +/- 2.09 0.001% * 0.0166% (0.02 0.02 0.02) = 0.000% HN GLU- 50 - HG2 MET 126 34.33 +/- 4.65 0.000% * 0.3025% (0.45 0.02 0.02) = 0.000% HN ALA 91 - HB3 LYS+ 78 21.74 +/- 1.92 0.001% * 0.0264% (0.04 0.02 0.02) = 0.000% HN GLY 114 - HG2 GLN 16 35.98 +/- 1.66 0.000% * 0.4291% (0.63 0.02 0.02) = 0.000% HN ALA 91 - HG2 MET 126 34.61 +/- 6.17 0.000% * 0.1300% (0.19 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 78 21.86 +/- 1.34 0.001% * 0.0166% (0.02 0.02 0.02) = 0.000% HN GLU- 50 - HG3 MET 126 34.29 +/- 4.44 0.000% * 0.1023% (0.15 0.02 0.02) = 0.000% HN GLY 114 - HG3 GLN 16 35.91 +/- 1.95 0.000% * 0.1734% (0.26 0.02 0.02) = 0.000% HN ALA 91 - HG3 MET 126 34.44 +/- 6.57 0.000% * 0.0440% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HG2 GLN 16 37.88 +/- 2.28 0.000% * 0.0758% (0.11 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLN 16 37.71 +/- 2.46 0.000% * 0.0306% (0.05 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1924 (8.22, 1.85, 33.99 ppm): 22 chemical-shift based assignments, quality = 0.93, support = 4.07, residual support = 69.9: O HN VAL 94 - HB VAL 94 2.55 +/- 0.08 99.770% * 94.2508% (0.93 4.07 69.95) = 100.000% kept HN ALA 33 - HB VAL 94 7.77 +/- 0.88 0.159% * 0.0840% (0.17 0.02 0.02) = 0.000% HN LEU 67 - HB3 LYS+ 72 9.17 +/- 0.42 0.050% * 0.2188% (0.44 0.02 0.02) = 0.000% HN ALA 11 - HB VAL 94 13.28 +/- 0.99 0.006% * 0.4005% (0.80 0.02 0.02) = 0.000% HN GLU- 12 - HB VAL 94 13.38 +/- 1.17 0.006% * 0.1971% (0.40 0.02 0.02) = 0.000% HN GLU- 45 - HB VAL 94 15.04 +/- 0.75 0.003% * 0.3664% (0.74 0.02 0.02) = 0.000% HN SER 49 - HB VAL 94 17.51 +/- 0.46 0.001% * 0.3840% (0.77 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 72 16.49 +/- 1.12 0.002% * 0.2188% (0.44 0.02 0.02) = 0.000% HN LYS+ 81 - HB VAL 94 18.08 +/- 1.26 0.001% * 0.2523% (0.51 0.02 0.02) = 0.000% HN LEU 67 - HB VAL 94 18.25 +/- 0.65 0.001% * 0.2523% (0.51 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 LYS+ 72 18.13 +/- 2.47 0.001% * 0.1419% (0.29 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 72 21.46 +/- 1.10 0.000% * 0.4014% (0.81 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 72 20.74 +/- 1.17 0.000% * 0.3178% (0.64 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 72 22.05 +/- 1.12 0.000% * 0.3934% (0.79 0.02 0.02) = 0.000% HN GLY 58 - HB VAL 94 21.58 +/- 1.08 0.000% * 0.3102% (0.62 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 72 23.14 +/- 1.14 0.000% * 0.3330% (0.67 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 72 24.82 +/- 0.90 0.000% * 0.2690% (0.54 0.02 0.02) = 0.000% HN VAL 105 - HB VAL 94 29.08 +/- 1.10 0.000% * 0.4536% (0.91 0.02 0.02) = 0.000% HN ALA 11 - HB3 LYS+ 72 29.02 +/- 1.27 0.000% * 0.3474% (0.70 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LYS+ 72 30.01 +/- 2.05 0.000% * 0.1710% (0.34 0.02 0.02) = 0.000% HN ALA 33 - HB3 LYS+ 72 26.12 +/- 0.98 0.000% * 0.0728% (0.15 0.02 0.02) = 0.000% HN LYS+ 117 - HB VAL 94 32.21 +/- 2.81 0.000% * 0.1636% (0.33 0.02 0.02) = 0.000% Distance limit 4.57 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 = 4.38, residual support = 36.9: O HN LYS+ 72 - HB3 LYS+ 72 3.36 +/- 0.29 99.862% * 98.4438% (0.45 4.38 36.90) = 100.000% kept HN LEU 43 - HB VAL 94 13.93 +/- 0.62 0.022% * 0.5136% (0.51 0.02 0.02) = 0.000% HN LYS+ 72 - HB2 LYS+ 66 11.39 +/- 0.68 0.082% * 0.0378% (0.04 0.02 0.02) = 0.000% HN LYS+ 72 - HB VAL 94 18.87 +/- 0.67 0.004% * 0.5478% (0.55 0.02 0.02) = 0.000% HN LEU 43 - HB3 LYS+ 72 19.51 +/- 1.18 0.003% * 0.4215% (0.42 0.02 0.02) = 0.000% HN LEU 43 - HB2 LYS+ 66 13.50 +/- 0.82 0.027% * 0.0355% (0.04 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.96, 2.20, 34.06 ppm): 40 chemical-shift based assignments, quality = 0.564, support = 1.28, residual support = 4.76: O HA MET 97 - HG3 MET 97 3.46 +/- 0.45 54.485% * 72.9144% (0.57 1.29 4.80) = 99.313% kept HA HIS+ 98 - HB VAL 99 4.86 +/- 0.32 7.458% * 1.1298% (0.57 0.02 20.06) = 0.211% HA ILE 101 - HG2 GLN 102 4.45 +/- 0.81 17.413% * 0.3607% (0.18 0.02 34.08) = 0.157% HA HIS+ 98 - HG3 MET 97 5.89 +/- 0.64 3.630% * 1.0841% (0.54 0.02 4.41) = 0.098% HA ALA 33 - HG3 GLN 16 7.29 +/- 1.78 4.528% * 0.6728% (0.34 0.02 1.50) = 0.076% HA ALA 33 - HG2 GLN 16 7.37 +/- 1.50 3.359% * 0.4771% (0.24 0.02 1.50) = 0.040% HA ILE 101 - HG3 GLN 102 5.42 +/- 0.35 4.992% * 0.3199% (0.16 0.02 34.08) = 0.040% HA ILE 101 - HB VAL 99 6.40 +/- 0.46 1.710% * 0.6868% (0.34 0.02 0.33) = 0.029% HA SER 69 - HG3 MET 97 6.68 +/- 1.26 1.689% * 0.4179% (0.21 0.02 0.02) = 0.018% HA MET 97 - HB VAL 99 7.61 +/- 0.36 0.495% * 1.1785% (0.59 0.02 0.02) = 0.015% HA SER 69 - HB VAL 99 10.60 +/- 0.58 0.072% * 0.4355% (0.22 0.02 0.02) = 0.001% HA ALA 33 - HG3 MET 97 13.28 +/- 0.43 0.020% * 1.3509% (0.68 0.02 0.02) = 0.001% HA ILE 101 - HG3 MET 97 12.32 +/- 0.83 0.034% * 0.6590% (0.33 0.02 0.02) = 0.001% HA HIS+ 98 - HG2 GLN 102 12.03 +/- 1.02 0.035% * 0.5933% (0.30 0.02 0.02) = 0.001% HA HIS+ 98 - HG3 GLN 102 12.63 +/- 0.51 0.026% * 0.5262% (0.26 0.02 0.02) = 0.000% HA MET 97 - HG2 GLN 102 15.01 +/- 0.97 0.009% * 0.6189% (0.31 0.02 0.02) = 0.000% HA ALA 33 - HB VAL 99 17.37 +/- 0.75 0.004% * 1.4078% (0.71 0.02 0.02) = 0.000% HA MET 97 - HG3 GLN 102 15.59 +/- 0.49 0.007% * 0.5489% (0.28 0.02 0.02) = 0.000% HA SER 69 - HG2 GLN 102 15.01 +/- 1.19 0.009% * 0.2287% (0.11 0.02 0.02) = 0.000% HA SER 69 - HG3 GLN 102 15.26 +/- 1.12 0.009% * 0.2028% (0.10 0.02 0.02) = 0.000% HA MET 97 - HG3 GLN 16 17.99 +/- 0.69 0.003% * 0.5632% (0.28 0.02 0.02) = 0.000% HA MET 97 - HG2 GLN 16 18.19 +/- 0.59 0.003% * 0.3994% (0.20 0.02 0.02) = 0.000% HA SER 69 - HG2 MET 126 22.10 +/- 3.58 0.002% * 0.5018% (0.25 0.02 0.02) = 0.000% HA SER 69 - HG3 MET 126 21.86 +/- 3.86 0.002% * 0.3972% (0.20 0.02 0.02) = 0.000% HA MET 97 - HG2 MET 126 26.22 +/- 3.45 0.000% * 1.3581% (0.68 0.02 0.02) = 0.000% HA MET 97 - HG3 MET 126 26.01 +/- 3.75 0.001% * 1.0750% (0.54 0.02 0.02) = 0.000% HA HIS+ 98 - HG3 GLN 16 21.73 +/- 0.76 0.001% * 0.5399% (0.27 0.02 0.02) = 0.000% HA HIS+ 98 - HG2 MET 126 26.48 +/- 2.48 0.000% * 1.3020% (0.65 0.02 0.02) = 0.000% HA HIS+ 98 - HG3 MET 126 26.27 +/- 2.65 0.000% * 1.0306% (0.52 0.02 0.02) = 0.000% HA HIS+ 98 - HG2 GLN 16 21.95 +/- 0.62 0.001% * 0.3828% (0.19 0.02 0.02) = 0.000% HA ALA 33 - HG2 GLN 102 25.19 +/- 1.39 0.000% * 0.7394% (0.37 0.02 0.02) = 0.000% HA SER 69 - HG3 GLN 16 21.40 +/- 0.99 0.001% * 0.2081% (0.10 0.02 0.02) = 0.000% HA ALA 33 - HG3 GLN 102 25.96 +/- 1.08 0.000% * 0.6557% (0.33 0.02 0.02) = 0.000% HA ILE 101 - HG2 MET 126 28.33 +/- 2.96 0.000% * 0.7914% (0.40 0.02 0.02) = 0.000% HA ILE 101 - HG3 MET 126 28.21 +/- 2.74 0.000% * 0.6265% (0.31 0.02 0.02) = 0.000% HA SER 69 - HG2 GLN 16 21.56 +/- 0.98 0.001% * 0.1476% (0.07 0.02 0.02) = 0.000% HA ALA 33 - HG2 MET 126 35.55 +/- 5.81 0.000% * 1.6223% (0.81 0.02 0.02) = 0.000% HA ALA 33 - HG3 MET 126 35.43 +/- 6.09 0.000% * 1.2842% (0.64 0.02 0.02) = 0.000% HA ILE 101 - HG3 GLN 16 28.62 +/- 1.26 0.000% * 0.3282% (0.16 0.02 0.02) = 0.000% HA ILE 101 - HG2 GLN 16 28.80 +/- 0.95 0.000% * 0.2327% (0.12 0.02 0.02) = 0.000% Distance limit 5.11 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 = 0.684, support = 1.25, residual support = 35.0: HA LEU 23 - HB VAL 99 3.75 +/- 0.36 83.083% * 87.4132% (0.69 1.25 35.03) = 99.880% kept HA ASN 15 - HG2 GLN 16 6.55 +/- 1.31 7.040% * 0.7298% (0.36 0.02 4.60) = 0.071% HA ASN 15 - HG3 GLN 16 6.36 +/- 1.28 8.869% * 0.3557% (0.17 0.02 4.60) = 0.043% HA LEU 23 - HG2 GLN 102 11.07 +/- 1.27 0.172% * 1.2687% (0.62 0.02 0.02) = 0.003% HA LEU 23 - HG3 MET 97 10.13 +/- 1.41 0.404% * 0.3303% (0.16 0.02 0.02) = 0.002% HB THR 39 - HB3 LYS+ 78 10.23 +/- 1.26 0.318% * 0.0915% (0.04 0.02 0.02) = 0.000% HA ASN 15 - HB VAL 99 18.92 +/- 0.55 0.006% * 1.3298% (0.65 0.02 0.02) = 0.000% HB THR 39 - HG3 MET 97 13.47 +/- 1.37 0.055% * 0.1334% (0.07 0.02 0.02) = 0.000% HA ASN 15 - HG3 MET 97 15.55 +/- 0.55 0.019% * 0.3139% (0.15 0.02 0.02) = 0.000% HB THR 39 - HB VAL 99 17.88 +/- 0.73 0.008% * 0.5652% (0.28 0.02 0.02) = 0.000% HB THR 39 - HG2 GLN 102 20.20 +/- 1.39 0.004% * 0.5124% (0.25 0.02 0.02) = 0.000% HB THR 39 - HG2 GLN 16 19.69 +/- 0.87 0.004% * 0.3102% (0.15 0.02 0.02) = 0.000% HB THR 39 - HG2 MET 126 27.27 +/- 6.54 0.002% * 0.4591% (0.22 0.02 0.02) = 0.000% HA LEU 23 - HG2 GLN 16 24.53 +/- 0.94 0.001% * 0.7681% (0.38 0.02 0.02) = 0.000% HA ASN 15 - HG2 GLN 102 27.54 +/- 1.23 0.001% * 1.2055% (0.59 0.02 0.02) = 0.000% HB THR 39 - HG3 GLN 16 19.78 +/- 1.19 0.004% * 0.1512% (0.07 0.02 0.02) = 0.000% HA LEU 23 - HB3 LYS+ 78 21.52 +/- 1.03 0.003% * 0.2266% (0.11 0.02 0.02) = 0.000% HA LEU 23 - HG3 GLN 16 24.28 +/- 0.97 0.001% * 0.3743% (0.18 0.02 0.02) = 0.000% HB THR 39 - HG3 MET 126 27.27 +/- 6.70 0.002% * 0.1765% (0.09 0.02 0.02) = 0.000% HA LEU 23 - HG2 MET 126 30.80 +/- 2.33 0.000% * 1.1369% (0.56 0.02 0.02) = 0.000% HA ASN 15 - HB3 LYS+ 78 24.19 +/- 1.60 0.001% * 0.2153% (0.11 0.02 0.02) = 0.000% HA LEU 23 - HG3 MET 126 30.62 +/- 2.09 0.000% * 0.4369% (0.21 0.02 0.02) = 0.000% HA ASN 15 - HG2 MET 126 38.33 +/- 5.46 0.000% * 1.0802% (0.53 0.02 0.02) = 0.000% HA ASN 15 - HG3 MET 126 38.19 +/- 5.77 0.000% * 0.4152% (0.20 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1928 (4.58, 1.87, 34.09 ppm): 12 chemical-shift based assignments, quality = 0.671, support = 4.31, residual support = 36.9: O HA LYS+ 72 - HB3 LYS+ 72 2.76 +/- 0.18 99.948% * 97.7055% (0.67 4.31 36.90) = 100.000% kept HA LYS+ 78 - HB3 LYS+ 72 14.91 +/- 1.13 0.005% * 0.3921% (0.58 0.02 0.02) = 0.000% HA LYS+ 72 - HB2 LYS+ 66 11.49 +/- 0.58 0.021% * 0.0414% (0.06 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 LYS+ 66 11.68 +/- 0.95 0.021% * 0.0359% (0.05 0.02 0.02) = 0.000% HA ASP- 25 - HB VAL 94 18.96 +/- 0.67 0.001% * 0.2520% (0.37 0.02 0.02) = 0.000% HA LYS+ 72 - HB VAL 94 21.69 +/- 0.64 0.000% * 0.5424% (0.80 0.02 0.02) = 0.000% HA LYS+ 78 - HB VAL 94 22.23 +/- 1.05 0.000% * 0.4694% (0.70 0.02 0.02) = 0.000% HA LYS+ 55 - HB VAL 94 21.08 +/- 1.04 0.001% * 0.1735% (0.26 0.02 0.02) = 0.000% HA ASP- 25 - HB3 LYS+ 72 22.07 +/- 0.90 0.000% * 0.2105% (0.31 0.02 0.02) = 0.000% HA ASP- 25 - HB2 LYS+ 66 18.05 +/- 1.52 0.002% * 0.0193% (0.03 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 LYS+ 72 28.78 +/- 0.97 0.000% * 0.1449% (0.21 0.02 0.02) = 0.000% HA LYS+ 55 - HB2 LYS+ 66 20.46 +/- 1.00 0.001% * 0.0133% (0.02 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1929 (1.86, 1.85, 33.93 ppm): 2 diagonal assignments: HB VAL 94 - HB VAL 94 (0.86) kept HB3 LYS+ 72 - HB3 LYS+ 72 (0.64) Peak 1931 (1.69, 2.28, 34.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1932 (1.68, 2.22, 34.06 ppm): 56 chemical-shift based assignments, quality = 0.625, support = 1.46, residual support = 4.73: O T HB3 MET 97 - HG3 MET 97 2.55 +/- 0.20 39.620% * 69.6956% (0.63 1.48 4.80) = 98.651% kept O HB3 MET 126 - HG2 MET 126 2.61 +/- 0.31 38.436% * 0.5023% (0.34 0.02 0.02) = 0.690% O HB3 MET 126 - HG3 MET 126 2.87 +/- 0.18 20.915% * 0.8545% (0.58 0.02 0.02) = 0.638% HB ILE 100 - HG3 GLN 102 5.38 +/- 0.49 0.492% * 0.5157% (0.35 0.02 0.02) = 0.009% HG13 ILE 19 - HG3 MET 97 6.94 +/- 0.79 0.120% * 1.3747% (0.93 0.02 1.49) = 0.006% T HG3 ARG+ 84 - HG3 MET 97 9.46 +/- 1.82 0.029% * 1.2138% (0.82 0.02 0.02) = 0.001% HB ILE 100 - HB VAL 99 6.21 +/- 0.26 0.194% * 0.1805% (0.12 0.02 25.88) = 0.001% T HB3 LYS+ 66 - HG3 GLN 102 7.84 +/- 1.27 0.071% * 0.4771% (0.32 0.02 0.02) = 0.001% HB3 MET 97 - HB VAL 99 7.45 +/- 0.33 0.064% * 0.2219% (0.15 0.02 0.02) = 0.001% HB ILE 100 - HG3 MET 97 10.21 +/- 0.73 0.011% * 0.7646% (0.52 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG3 MET 97 10.22 +/- 0.90 0.012% * 0.7073% (0.48 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 16 11.55 +/- 1.17 0.005% * 0.4154% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 MET 126 22.44 +/- 8.17 0.002% * 1.0208% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB VAL 99 10.45 +/- 0.82 0.009% * 0.1670% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 MET 97 15.08 +/- 1.33 0.001% * 1.2605% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG2 MET 126 22.48 +/- 7.92 0.002% * 0.6001% (0.40 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 99 12.35 +/- 0.70 0.003% * 0.3245% (0.22 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG3 MET 126 19.33 +/- 5.00 0.001% * 0.9829% (0.66 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 GLN 16 11.67 +/- 1.18 0.006% * 0.0956% (0.06 0.02 0.02) = 0.000% T HB3 MET 97 - HG3 GLN 102 15.78 +/- 0.62 0.001% * 0.6341% (0.43 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 MET 126 19.56 +/- 4.66 0.000% * 0.5778% (0.39 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB VAL 99 15.04 +/- 1.03 0.001% * 0.2865% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 GLN 102 18.79 +/- 1.47 0.000% * 0.9715% (0.66 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG3 GLN 102 18.35 +/- 1.35 0.000% * 0.8187% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB VAL 99 16.86 +/- 1.58 0.001% * 0.3400% (0.23 0.02 0.02) = 0.000% HB3 MET 97 - HG3 GLN 16 16.58 +/- 0.80 0.001% * 0.2841% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 MET 97 22.70 +/- 2.21 0.000% * 1.4403% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 102 20.50 +/- 1.09 0.000% * 0.9272% (0.63 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG3 MET 126 20.51 +/- 2.35 0.000% * 0.5728% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 GLN 16 19.96 +/- 1.99 0.000% * 0.3809% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG2 MET 126 20.62 +/- 2.31 0.000% * 0.3367% (0.23 0.02 0.02) = 0.000% HB3 MET 126 - HG3 MET 97 25.70 +/- 3.90 0.000% * 1.0552% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 GLN 102 24.08 +/- 1.30 0.000% * 0.8502% (0.57 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG3 GLN 16 21.25 +/- 1.72 0.000% * 0.3668% (0.25 0.02 0.02) = 0.000% HB3 MET 126 - HG3 GLN 102 25.25 +/- 3.25 0.000% * 0.7118% (0.48 0.02 0.02) = 0.000% HB ILE 100 - HG3 MET 126 24.51 +/- 1.96 0.000% * 0.6191% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB VAL 99 21.36 +/- 0.73 0.000% * 0.2975% (0.20 0.02 0.02) = 0.000% HB3 MET 97 - HG2 GLN 16 16.75 +/- 0.62 0.000% * 0.0654% (0.04 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 MET 126 29.56 +/- 5.24 0.000% * 1.1132% (0.75 0.02 0.02) = 0.000% T HB3 MET 97 - HG3 MET 126 27.10 +/- 3.91 0.000% * 0.7613% (0.51 0.02 0.02) = 0.000% HB ILE 100 - HG2 MET 126 24.66 +/- 2.14 0.000% * 0.3640% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG2 GLN 16 19.88 +/- 1.58 0.000% * 0.0877% (0.06 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 MET 126 29.71 +/- 4.95 0.000% * 0.6544% (0.44 0.02 0.02) = 0.000% HB3 MET 97 - HG2 MET 126 27.28 +/- 3.63 0.000% * 0.4475% (0.30 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 GLN 16 21.36 +/- 1.35 0.000% * 0.0844% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 GLN 16 27.26 +/- 1.24 0.000% * 0.2137% (0.14 0.02 0.02) = 0.000% HB ILE 100 - HG3 GLN 16 27.74 +/- 0.99 0.000% * 0.2310% (0.16 0.02 0.02) = 0.000% HB3 MET 126 - HB VAL 99 28.41 +/- 1.90 0.000% * 0.2491% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 GLN 16 32.97 +/- 2.20 0.000% * 0.4352% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 MET 126 41.58 +/- 3.79 0.000% * 1.1664% (0.79 0.02 0.02) = 0.000% HB3 MET 126 - HG3 GLN 16 37.42 +/- 6.97 0.000% * 0.3189% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 MET 126 41.68 +/- 3.99 0.000% * 0.6857% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG2 GLN 16 27.37 +/- 0.85 0.000% * 0.0492% (0.03 0.02 0.02) = 0.000% HB ILE 100 - HG2 GLN 16 27.91 +/- 0.84 0.000% * 0.0532% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 GLN 16 33.15 +/- 2.22 0.000% * 0.1002% (0.07 0.02 0.02) = 0.000% HB3 MET 126 - HG2 GLN 16 37.54 +/- 6.64 0.000% * 0.0734% (0.05 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1933 (0.97, 2.18, 33.97 ppm): 32 chemical-shift based assignments, quality = 0.49, support = 3.0, residual support = 37.4: O T QG2 VAL 99 - HB VAL 99 2.11 +/- 0.02 93.391% * 94.3581% (0.49 3.00 37.43) = 99.989% kept T QG2 VAL 99 - HG3 MET 97 4.15 +/- 0.87 6.406% * 0.1485% (0.12 0.02 0.02) = 0.011% QG2 ILE 29 - HB VAL 99 7.25 +/- 0.74 0.068% * 0.2586% (0.20 0.02 0.02) = 0.000% T QG2 VAL 99 - HG2 GLN 102 9.09 +/- 0.94 0.018% * 0.6906% (0.54 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 GLN 102 9.33 +/- 1.51 0.023% * 0.2535% (0.20 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 MET 97 8.05 +/- 1.38 0.057% * 0.0610% (0.05 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 99 11.32 +/- 1.37 0.005% * 0.2309% (0.18 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 GLN 102 11.89 +/- 1.08 0.004% * 0.1757% (0.14 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 99 11.90 +/- 1.02 0.004% * 0.1600% (0.12 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 GLN 102 13.89 +/- 1.13 0.001% * 0.2839% (0.22 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 MET 97 11.13 +/- 1.04 0.005% * 0.0545% (0.04 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 MET 126 15.09 +/- 1.77 0.001% * 0.2193% (0.17 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 GLN 16 14.56 +/- 1.26 0.001% * 0.1928% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 MET 97 11.69 +/- 1.33 0.005% * 0.0378% (0.03 0.02 0.02) = 0.000% T QG2 VAL 99 - HG2 GLN 16 17.54 +/- 0.72 0.000% * 0.4689% (0.37 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 LYS+ 78 13.71 +/- 1.04 0.001% * 0.0925% (0.07 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LYS+ 78 11.69 +/- 0.82 0.004% * 0.0340% (0.03 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 GLN 16 14.41 +/- 1.35 0.001% * 0.0940% (0.07 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 MET 126 14.94 +/- 1.53 0.001% * 0.0843% (0.07 0.02 0.02) = 0.000% T QG2 VAL 99 - HG3 GLN 16 17.37 +/- 0.92 0.000% * 0.2285% (0.18 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 78 12.49 +/- 0.98 0.002% * 0.0235% (0.02 0.02 0.02) = 0.000% T QG2 VAL 99 - HG2 MET 126 23.20 +/- 2.25 0.000% * 0.5975% (0.47 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 MET 126 24.29 +/- 4.20 0.000% * 0.1520% (0.12 0.02 0.02) = 0.000% T QG2 VAL 99 - HG3 MET 126 23.07 +/- 2.25 0.000% * 0.2296% (0.18 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 GLN 16 20.84 +/- 1.29 0.000% * 0.1193% (0.09 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 LYS+ 78 17.23 +/- 1.15 0.000% * 0.0380% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 MET 126 24.32 +/- 4.04 0.000% * 0.0584% (0.05 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 GLN 16 20.83 +/- 1.63 0.000% * 0.0581% (0.05 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 GLN 16 25.32 +/- 0.91 0.000% * 0.1721% (0.13 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 MET 126 28.37 +/- 3.05 0.000% * 0.2456% (0.19 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 GLN 16 25.19 +/- 0.95 0.000% * 0.0839% (0.07 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 MET 126 28.27 +/- 3.06 0.000% * 0.0944% (0.07 0.02 0.02) = 0.000% Distance limit 4.27 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 = 4.36, residual support = 69.9: O T QG1 VAL 94 - HB VAL 94 2.10 +/- 0.01 99.703% * 95.2648% (0.96 4.36 69.95) = 99.999% kept QD2 LEU 17 - HB VAL 94 6.70 +/- 0.94 0.135% * 0.4037% (0.89 0.02 0.17) = 0.001% QD2 LEU 67 - HB3 LYS+ 72 7.15 +/- 0.98 0.093% * 0.2135% (0.47 0.02 0.02) = 0.000% QD2 LEU 90 - HB VAL 94 9.60 +/- 1.01 0.015% * 0.3653% (0.80 0.02 0.02) = 0.000% QG1 VAL 13 - HB VAL 94 10.19 +/- 1.47 0.012% * 0.3922% (0.86 0.02 0.02) = 0.000% QD1 ILE 29 - HB VAL 94 9.64 +/- 0.47 0.011% * 0.3922% (0.86 0.02 0.02) = 0.000% QG2 VAL 13 - HB VAL 94 10.06 +/- 1.12 0.011% * 0.1798% (0.39 0.02 0.02) = 0.000% QD1 ILE 100 - HB3 LYS+ 72 9.27 +/- 0.66 0.015% * 0.0510% (0.11 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 94 12.81 +/- 0.93 0.002% * 0.2476% (0.54 0.02 0.02) = 0.000% T QG1 VAL 94 - HB3 LYS+ 72 16.21 +/- 0.86 0.001% * 0.3771% (0.83 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LYS+ 72 16.97 +/- 1.08 0.000% * 0.3481% (0.76 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 72 19.39 +/- 2.20 0.000% * 0.3149% (0.69 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 LYS+ 72 18.61 +/- 0.67 0.000% * 0.3382% (0.74 0.02 0.02) = 0.000% QD1 ILE 100 - HB VAL 94 14.69 +/- 0.66 0.001% * 0.0592% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 72 20.41 +/- 2.71 0.000% * 0.2590% (0.57 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 LYS+ 72 25.34 +/- 1.36 0.000% * 0.3382% (0.74 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 LYS+ 72 26.06 +/- 1.31 0.000% * 0.1550% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB VAL 94 34.53 +/- 3.70 0.000% * 0.3004% (0.66 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1935 (0.69, 1.85, 33.99 ppm): 18 chemical-shift based assignments, quality = 0.926, support = 3.97, residual support = 69.9: O T QG2 VAL 94 - HB VAL 94 2.12 +/- 0.02 95.551% * 93.9343% (0.93 3.97 69.95) = 99.991% kept QG2 ILE 68 - HB3 LYS+ 72 4.78 +/- 0.37 0.830% * 0.4099% (0.80 0.02 7.58) = 0.004% HG LEU 74 - HB3 LYS+ 72 4.55 +/- 1.18 3.163% * 0.0858% (0.17 0.02 2.34) = 0.003% T QG2 THR 96 - HB VAL 94 6.50 +/- 1.24 0.261% * 0.3238% (0.63 0.02 0.02) = 0.001% QD1 ILE 19 - HB VAL 94 6.58 +/- 0.49 0.120% * 0.4906% (0.96 0.02 0.02) = 0.001% HG12 ILE 19 - HB VAL 94 7.37 +/- 0.73 0.068% * 0.4620% (0.90 0.02 0.02) = 0.000% T QG2 THR 96 - HB3 LYS+ 72 12.85 +/- 1.33 0.002% * 0.2803% (0.55 0.02 0.02) = 0.000% QG2 ILE 68 - HB VAL 94 14.56 +/- 0.56 0.001% * 0.4734% (0.93 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LYS+ 72 15.50 +/- 0.86 0.001% * 0.4248% (0.83 0.02 0.02) = 0.000% QG2 ILE 48 - HB VAL 94 16.76 +/- 0.59 0.000% * 0.4946% (0.97 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LYS+ 72 16.43 +/- 0.65 0.000% * 0.4013% (0.78 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LYS+ 72 16.98 +/- 1.39 0.000% * 0.4000% (0.78 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 94 17.25 +/- 0.57 0.000% * 0.4634% (0.91 0.02 0.02) = 0.000% T QG2 VAL 94 - HB3 LYS+ 72 17.32 +/- 1.25 0.000% * 0.4099% (0.80 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 72 19.54 +/- 1.25 0.000% * 0.4282% (0.84 0.02 0.02) = 0.000% QG1 VAL 62 - HB VAL 94 18.40 +/- 1.40 0.000% * 0.2244% (0.44 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LYS+ 72 18.14 +/- 1.55 0.000% * 0.1943% (0.38 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 94 19.26 +/- 1.33 0.000% * 0.0990% (0.19 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1936 (0.58, 2.18, 34.00 ppm): 36 chemical-shift based assignments, quality = 0.866, support = 4.86, residual support = 35.0: T QD1 LEU 23 - HB VAL 99 2.07 +/- 0.29 98.125% * 96.0142% (0.87 4.86 35.03) = 99.998% kept QD1 ILE 101 - HB VAL 99 5.13 +/- 0.84 1.270% * 0.0698% (0.15 0.02 0.33) = 0.001% T QD1 LEU 23 - HG3 MET 97 7.03 +/- 1.29 0.190% * 0.1195% (0.26 0.02 0.02) = 0.000% QD1 ILE 101 - HG2 GLN 102 6.27 +/- 0.76 0.177% * 0.0629% (0.14 0.02 34.08) = 0.000% T QD1 LEU 23 - HG2 GLN 102 9.07 +/- 1.19 0.017% * 0.3561% (0.78 0.02 0.02) = 0.000% QG2 VAL 122 - HG2 MET 126 9.87 +/- 0.82 0.012% * 0.3676% (0.81 0.02 0.02) = 0.000% QG2 VAL 122 - HG3 MET 126 9.72 +/- 0.78 0.017% * 0.1605% (0.35 0.02 0.02) = 0.000% QG2 VAL 122 - HB3 LYS+ 78 9.90 +/- 2.51 0.045% * 0.0481% (0.11 0.02 0.02) = 0.000% QG2 VAL 122 - HG2 GLN 102 13.13 +/- 1.67 0.003% * 0.3561% (0.78 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 GLN 102 7.09 +/- 0.40 0.092% * 0.0104% (0.02 0.02 34.08) = 0.000% QD1 LEU 23 - HG3 GLN 102 9.85 +/- 0.65 0.010% * 0.0589% (0.13 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 GLN 102 11.00 +/- 1.24 0.007% * 0.0587% (0.13 0.02 0.02) = 0.000% QG2 VAL 122 - HB VAL 99 15.05 +/- 0.74 0.001% * 0.3951% (0.87 0.02 0.02) = 0.000% QG2 ILE 48 - HB VAL 99 11.31 +/- 0.64 0.005% * 0.0651% (0.14 0.02 0.02) = 0.000% QG2 VAL 122 - HG3 MET 97 13.36 +/- 1.92 0.003% * 0.1195% (0.26 0.02 0.02) = 0.000% QG2 VAL 122 - HG3 GLN 102 12.67 +/- 1.98 0.005% * 0.0589% (0.13 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 MET 97 10.54 +/- 1.39 0.011% * 0.0211% (0.05 0.02 0.02) = 0.000% T QD1 LEU 23 - HG2 GLN 16 18.80 +/- 0.97 0.000% * 0.2301% (0.50 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 GLN 102 11.51 +/- 1.22 0.006% * 0.0097% (0.02 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 MET 97 12.79 +/- 0.84 0.002% * 0.0197% (0.04 0.02 0.02) = 0.000% T QD1 LEU 23 - HG3 GLN 16 18.63 +/- 1.11 0.000% * 0.1353% (0.30 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 MET 126 26.51 +/- 4.59 0.000% * 0.0605% (0.13 0.02 0.02) = 0.000% QD1 LEU 23 - HB3 LYS+ 78 16.48 +/- 0.89 0.001% * 0.0481% (0.11 0.02 0.02) = 0.000% T QD1 LEU 23 - HG2 MET 126 25.48 +/- 1.91 0.000% * 0.3676% (0.81 0.02 0.02) = 0.000% T QD1 LEU 23 - HG3 MET 126 25.35 +/- 1.77 0.000% * 0.1605% (0.35 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 MET 126 26.50 +/- 4.41 0.000% * 0.0264% (0.06 0.02 0.02) = 0.000% QG2 VAL 122 - HG2 GLN 16 25.96 +/- 2.72 0.000% * 0.2301% (0.50 0.02 0.02) = 0.000% QD1 ILE 101 - HG2 MET 126 25.79 +/- 2.45 0.000% * 0.0649% (0.14 0.02 0.02) = 0.000% QG2 VAL 122 - HG3 GLN 16 25.84 +/- 3.06 0.000% * 0.1353% (0.30 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 78 15.62 +/- 1.06 0.001% * 0.0079% (0.02 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 GLN 16 22.18 +/- 1.10 0.000% * 0.0379% (0.08 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 MET 126 25.69 +/- 2.30 0.000% * 0.0284% (0.06 0.02 0.02) = 0.000% QD1 ILE 101 - HB3 LYS+ 78 17.79 +/- 0.88 0.000% * 0.0085% (0.02 0.02 0.02) = 0.000% QD1 ILE 101 - HG2 GLN 16 23.09 +/- 0.91 0.000% * 0.0407% (0.09 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 GLN 16 22.16 +/- 1.41 0.000% * 0.0223% (0.05 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 GLN 16 22.93 +/- 1.14 0.000% * 0.0239% (0.05 0.02 0.02) = 0.000% Distance limit 4.94 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 = 2.36, residual support = 19.5: HN GLN 102 - HG3 GLN 102 3.98 +/- 0.28 35.541% * 47.2141% (0.21 4.45 36.85) = 53.019% kept HN LEU 17 - HG3 GLN 16 4.00 +/- 0.81 33.665% * 44.0626% (0.17 5.11 37.04) = 46.869% HN MET 97 - HG3 MET 97 4.29 +/- 0.88 24.300% * 0.0668% (0.07 0.02 4.80) = 0.051% HN ARG+ 22 - HG3 MET 97 6.01 +/- 1.44 4.391% * 0.2771% (0.28 0.02 0.02) = 0.038% HN PHE 21 - HG3 MET 97 7.19 +/- 1.31 1.216% * 0.3423% (0.35 0.02 0.28) = 0.013% HN THR 96 - HG3 MET 97 7.39 +/- 0.50 0.793% * 0.3056% (0.31 0.02 5.18) = 0.008% HN ARG+ 22 - HG3 GLN 102 14.31 +/- 0.58 0.016% * 0.6915% (0.70 0.02 0.02) = 0.000% HN THR 96 - HG3 GLN 16 14.11 +/- 0.63 0.017% * 0.4478% (0.45 0.02 0.02) = 0.000% HN PHE 21 - HG3 GLN 102 16.40 +/- 0.55 0.007% * 0.8540% (0.86 0.02 0.02) = 0.000% HN PHE 21 - HG3 GLN 16 17.12 +/- 1.18 0.005% * 0.5016% (0.51 0.02 0.02) = 0.000% HN LEU 17 - HG3 MET 97 14.73 +/- 0.45 0.013% * 0.1178% (0.12 0.02 0.02) = 0.000% HN GLN 102 - HG3 MET 97 13.85 +/- 0.77 0.018% * 0.0850% (0.09 0.02 0.02) = 0.000% HN THR 96 - HG3 GLN 102 20.45 +/- 0.49 0.002% * 0.7625% (0.77 0.02 0.02) = 0.000% HN MET 97 - HG3 GLN 102 16.22 +/- 0.51 0.007% * 0.1668% (0.17 0.02 0.02) = 0.000% HN ARG+ 22 - HG3 GLN 16 19.49 +/- 0.91 0.002% * 0.4061% (0.41 0.02 0.02) = 0.000% HN MET 97 - HG3 GLN 16 16.91 +/- 0.79 0.005% * 0.0979% (0.10 0.02 0.02) = 0.000% HN THR 96 - HG3 MET 126 29.57 +/- 4.63 0.000% * 0.5810% (0.59 0.02 0.02) = 0.000% HN ARG+ 22 - HG3 MET 126 29.52 +/- 2.80 0.000% * 0.5269% (0.53 0.02 0.02) = 0.000% HN PHE 21 - HG3 MET 126 31.83 +/- 3.46 0.000% * 0.6508% (0.66 0.02 0.02) = 0.000% HN LEU 17 - HG3 GLN 102 28.36 +/- 0.86 0.000% * 0.2939% (0.30 0.02 0.02) = 0.000% HN THR 96 - HG2 MET 126 29.78 +/- 4.27 0.000% * 0.2330% (0.24 0.02 0.02) = 0.000% HN GLN 102 - HG3 MET 126 27.83 +/- 3.28 0.000% * 0.1615% (0.16 0.02 0.02) = 0.000% HN ARG+ 22 - HG2 MET 126 29.70 +/- 2.68 0.000% * 0.2113% (0.21 0.02 0.02) = 0.000% HN MET 97 - HG3 MET 126 28.46 +/- 3.62 0.000% * 0.1271% (0.13 0.02 0.02) = 0.000% HN PHE 21 - HG2 MET 126 31.98 +/- 3.32 0.000% * 0.2610% (0.26 0.02 0.02) = 0.000% HN LEU 17 - HG3 MET 126 35.55 +/- 6.55 0.000% * 0.2240% (0.23 0.02 0.02) = 0.000% HN GLN 102 - HG2 MET 126 27.93 +/- 3.48 0.000% * 0.0648% (0.07 0.02 0.02) = 0.000% HN GLN 102 - HG3 GLN 16 30.35 +/- 1.38 0.000% * 0.1245% (0.13 0.02 0.02) = 0.000% HN MET 97 - HG2 MET 126 28.65 +/- 3.34 0.000% * 0.0510% (0.05 0.02 0.02) = 0.000% HN LEU 17 - HG2 MET 126 35.68 +/- 6.20 0.000% * 0.0898% (0.09 0.02 0.02) = 0.000% 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: Peak unassigned. Peak 1939 (4.71, 2.24, 33.89 ppm): 28 chemical-shift based assignments, quality = 0.216, support = 3.64, residual support = 20.0: O HA GLN 16 - HG3 GLN 16 2.85 +/- 0.62 96.855% * 80.7231% (0.22 3.64 20.03) = 99.976% kept HA VAL 99 - HG3 MET 97 6.22 +/- 0.64 1.781% * 0.6253% (0.31 0.02 0.02) = 0.014% HA LYS+ 20 - HG3 MET 97 7.56 +/- 1.09 0.853% * 0.3572% (0.17 0.02 1.80) = 0.004% HA VAL 99 - HG3 GLN 102 9.07 +/- 0.46 0.177% * 1.5877% (0.78 0.02 0.02) = 0.004% HA THR 61 - HG3 GLN 102 11.39 +/- 1.19 0.060% * 1.5877% (0.78 0.02 0.02) = 0.001% HA THR 39 - HG3 MET 97 11.90 +/- 1.32 0.042% * 0.5824% (0.28 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLN 16 9.36 +/- 1.24 0.116% * 0.0840% (0.04 0.02 0.02) = 0.000% HA THR 61 - HG3 MET 97 14.82 +/- 1.47 0.015% * 0.6253% (0.31 0.02 0.02) = 0.000% HA2 GLY 30 - HG3 MET 97 13.70 +/- 1.20 0.015% * 0.5472% (0.27 0.02 0.02) = 0.000% HA ASN 89 - HG3 MET 97 12.78 +/- 2.49 0.043% * 0.1105% (0.05 0.02 0.02) = 0.000% HA2 GLY 30 - HG3 GLN 16 15.94 +/- 1.46 0.011% * 0.4162% (0.20 0.02 0.02) = 0.000% HA LYS+ 20 - HG3 GLN 16 14.93 +/- 1.19 0.015% * 0.2717% (0.13 0.02 0.02) = 0.000% HA LYS+ 20 - HG3 GLN 102 18.32 +/- 0.60 0.003% * 0.9069% (0.44 0.02 0.02) = 0.000% HA GLN 16 - HG3 MET 97 16.93 +/- 0.46 0.004% * 0.5824% (0.28 0.02 0.02) = 0.000% HA THR 39 - HG3 GLN 102 20.50 +/- 1.27 0.001% * 1.4788% (0.72 0.02 0.02) = 0.000% HA THR 39 - HG3 GLN 16 18.04 +/- 1.26 0.004% * 0.4430% (0.22 0.02 0.02) = 0.000% HA THR 61 - HG3 MET 126 29.30 +/- 4.65 0.001% * 0.9061% (0.44 0.02 0.02) = 0.000% HA2 GLY 30 - HG3 GLN 102 22.38 +/- 0.60 0.001% * 1.3895% (0.68 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 126 26.54 +/- 6.56 0.001% * 0.8439% (0.41 0.02 0.02) = 0.000% HA VAL 99 - HG3 MET 126 25.74 +/- 2.21 0.000% * 0.9061% (0.44 0.02 0.02) = 0.000% HA VAL 99 - HG3 GLN 16 23.35 +/- 0.96 0.001% * 0.4756% (0.23 0.02 0.02) = 0.000% HA GLN 16 - HG3 GLN 102 30.80 +/- 0.74 0.000% * 1.4788% (0.72 0.02 0.02) = 0.000% HA THR 61 - HG3 GLN 16 27.93 +/- 1.77 0.000% * 0.4756% (0.23 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLN 102 26.87 +/- 2.68 0.000% * 0.2805% (0.14 0.02 0.02) = 0.000% HA LYS+ 20 - HG3 MET 126 32.35 +/- 3.94 0.000% * 0.5176% (0.25 0.02 0.02) = 0.000% HA ASN 89 - HG3 MET 126 30.15 +/- 7.34 0.000% * 0.1601% (0.08 0.02 0.02) = 0.000% HA GLN 16 - HG3 MET 126 37.37 +/- 6.68 0.000% * 0.8439% (0.41 0.02 0.02) = 0.000% HA2 GLY 30 - HG3 MET 126 38.10 +/- 3.98 0.000% * 0.7930% (0.39 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1940 (4.69, 2.11, 33.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1944 (2.33, 2.33, 33.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1945 (2.20, 2.16, 33.79 ppm): 4 diagonal assignments: HG2 GLN 16 - HG2 GLN 16 (0.32) kept HG2 MET 126 - HG2 MET 126 (0.22) HG2 GLN 102 - HG2 GLN 102 (0.21) HB VAL 99 - HB VAL 99 (0.10) Peak 1946 (2.21, 2.23, 33.83 ppm): 5 diagonal assignments: HG3 MET 126 - HG3 MET 126 (0.66) kept HG3 GLN 102 - HG3 GLN 102 (0.57) HG3 GLN 16 - HG3 GLN 16 (0.54) 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): 65 chemical-shift based assignments, quality = 0.792, support = 3.72, residual support = 36.8: O T HB3 GLN 102 - HG3 GLN 102 2.66 +/- 0.23 49.388% * 89.0456% (0.79 3.72 36.85) = 99.874% kept O HB3 GLN 16 - HG3 GLN 16 2.68 +/- 0.26 47.607% * 0.1099% (0.18 0.02 20.03) = 0.119% T HB2 GLU- 10 - HG3 GLN 16 6.48 +/- 2.10 2.482% * 0.0998% (0.17 0.02 0.02) = 0.006% T HG2 GLU- 18 - HG3 GLN 16 6.78 +/- 0.96 0.334% * 0.1099% (0.18 0.02 0.02) = 0.001% HB3 CYS 123 - HG3 MET 126 9.85 +/- 1.55 0.037% * 0.1938% (0.32 0.02 0.02) = 0.000% HB ILE 29 - HG3 MET 97 10.08 +/- 1.90 0.043% * 0.0923% (0.15 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLN 102 11.77 +/- 1.36 0.008% * 0.4713% (0.78 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLN 102 10.71 +/- 1.37 0.018% * 0.1484% (0.25 0.02 0.02) = 0.000% HB3 CYS 123 - HG2 MET 126 9.90 +/- 1.51 0.029% * 0.0656% (0.11 0.02 0.02) = 0.000% T HB3 ARG+ 53 - HG3 GLN 102 12.49 +/- 0.95 0.005% * 0.3786% (0.63 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 GLN 102 13.30 +/- 0.80 0.003% * 0.4297% (0.71 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 MET 97 11.77 +/- 1.48 0.010% * 0.1165% (0.19 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG3 GLN 102 14.86 +/- 1.76 0.002% * 0.4943% (0.82 0.02 0.02) = 0.000% T HB3 ARG+ 53 - HG3 MET 97 13.12 +/- 1.76 0.005% * 0.1027% (0.17 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 126 16.16 +/- 1.80 0.001% * 0.3039% (0.50 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG3 MET 126 26.74 +/- 6.18 0.001% * 0.3187% (0.53 0.02 0.02) = 0.000% HB3 GLU- 56 - HG3 GLN 102 17.68 +/- 1.69 0.001% * 0.4443% (0.74 0.02 0.02) = 0.000% HB ILE 29 - HG3 GLN 102 16.54 +/- 0.62 0.001% * 0.3403% (0.56 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG2 MET 126 26.59 +/- 6.55 0.003% * 0.1078% (0.18 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 GLN 102 17.06 +/- 3.26 0.001% * 0.1690% (0.28 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 102 17.96 +/- 2.61 0.001% * 0.3005% (0.50 0.02 0.02) = 0.000% T HB3 GLN 102 - HG3 MET 97 15.05 +/- 0.85 0.002% * 0.1297% (0.22 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG3 MET 97 12.96 +/- 0.48 0.004% * 0.0504% (0.08 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 97 15.55 +/- 1.30 0.001% * 0.1278% (0.21 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 MET 126 21.78 +/- 5.76 0.001% * 0.1090% (0.18 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 97 13.56 +/- 1.16 0.003% * 0.0402% (0.07 0.02 0.02) = 0.000% HB2 PRO 112 - HG2 MET 126 16.27 +/- 1.81 0.001% * 0.1028% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 126 16.76 +/- 1.70 0.001% * 0.0957% (0.16 0.02 0.02) = 0.000% HB2 PRO 116 - HG2 MET 126 21.79 +/- 5.85 0.002% * 0.0369% (0.06 0.02 0.02) = 0.000% HB ILE 29 - HG3 GLN 16 19.22 +/- 1.62 0.000% * 0.2011% (0.33 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 MET 97 19.57 +/- 2.55 0.001% * 0.0815% (0.14 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 MET 97 16.41 +/- 0.47 0.001% * 0.0504% (0.08 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG3 MET 97 20.00 +/- 1.79 0.000% * 0.1341% (0.22 0.02 0.02) = 0.000% T HB3 GLN 102 - HG3 MET 126 26.74 +/- 3.84 0.000% * 0.3083% (0.51 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 MET 126 16.90 +/- 1.60 0.001% * 0.0324% (0.05 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 GLN 16 24.43 +/- 1.20 0.000% * 0.2539% (0.42 0.02 0.02) = 0.000% HB3 GLU- 56 - HG3 MET 97 21.96 +/- 1.40 0.000% * 0.1205% (0.20 0.02 0.02) = 0.000% T HB3 ARG+ 53 - HG3 GLN 16 25.47 +/- 1.54 0.000% * 0.2237% (0.37 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 MET 97 22.92 +/- 3.70 0.000% * 0.0458% (0.08 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG3 GLN 102 26.11 +/- 0.80 0.000% * 0.1859% (0.31 0.02 0.02) = 0.000% T HB3 GLN 102 - HG2 MET 126 26.83 +/- 4.07 0.000% * 0.1043% (0.17 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG3 MET 97 22.25 +/- 1.98 0.000% * 0.0458% (0.08 0.02 0.02) = 0.000% T HB3 GLN 102 - HG3 GLN 16 31.84 +/- 1.61 0.000% * 0.2825% (0.47 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLN 16 31.92 +/- 1.00 0.000% * 0.2785% (0.46 0.02 0.02) = 0.000% HB3 GLU- 56 - HG3 GLN 16 32.27 +/- 2.20 0.000% * 0.2625% (0.44 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 GLN 102 30.18 +/- 0.87 0.000% * 0.1859% (0.31 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG3 GLN 16 32.94 +/- 2.17 0.000% * 0.2921% (0.48 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 MET 126 33.06 +/- 2.03 0.000% * 0.2771% (0.46 0.02 0.02) = 0.000% T HB3 ARG+ 53 - HG3 MET 126 33.75 +/- 2.63 0.000% * 0.2441% (0.40 0.02 0.02) = 0.000% HB ILE 29 - HG3 MET 126 33.95 +/- 3.28 0.000% * 0.2194% (0.36 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 16 33.84 +/- 3.75 0.000% * 0.1775% (0.29 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLN 16 30.18 +/- 1.27 0.000% * 0.0877% (0.15 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 MET 126 36.40 +/- 6.90 0.000% * 0.1199% (0.20 0.02 0.02) = 0.000% HB3 GLU- 56 - HG3 MET 126 39.82 +/- 4.37 0.000% * 0.2865% (0.48 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG3 MET 126 35.62 +/- 5.59 0.000% * 0.1199% (0.20 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG3 GLN 102 36.30 +/- 2.07 0.000% * 0.1690% (0.28 0.02 0.02) = 0.000% HB2 LEU 23 - HG2 MET 126 33.23 +/- 2.32 0.000% * 0.0937% (0.16 0.02 0.02) = 0.000% T HB3 ARG+ 53 - HG2 MET 126 33.85 +/- 2.87 0.000% * 0.0826% (0.14 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG3 MET 126 39.91 +/- 8.39 0.000% * 0.1090% (0.18 0.02 0.02) = 0.000% HB ILE 29 - HG2 MET 126 34.09 +/- 3.29 0.000% * 0.0742% (0.12 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 GLN 16 37.69 +/- 4.19 0.000% * 0.0998% (0.17 0.02 0.02) = 0.000% HB3 GLU- 56 - HG2 MET 126 39.87 +/- 4.73 0.000% * 0.0969% (0.16 0.02 0.02) = 0.000% HB3 GLN 16 - HG2 MET 126 36.54 +/- 6.55 0.000% * 0.0406% (0.07 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG2 MET 126 35.77 +/- 5.28 0.000% * 0.0406% (0.07 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG2 MET 126 40.05 +/- 8.09 0.000% * 0.0369% (0.06 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1951 (1.85, 0.68, 33.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1952 (0.73, 2.01, 33.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1954 (3.70, 1.67, 33.37 ppm): 4 chemical-shift based assignments, quality = 0.748, support = 4.3, residual support = 63.8: O HA LYS+ 81 - HB3 LYS+ 81 3.02 +/- 0.01 99.989% * 98.8168% (0.75 4.30 63.82) = 100.000% kept HB3 SER 69 - HB3 LYS+ 81 14.11 +/- 0.79 0.010% * 0.3753% (0.61 0.02 0.02) = 0.000% HB2 TRP 51 - HB3 LYS+ 81 23.86 +/- 0.88 0.000% * 0.4676% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LYS+ 81 26.52 +/- 1.02 0.000% * 0.3403% (0.55 0.02 0.02) = 0.000% Distance limit 5.21 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 = 0.381, support = 1.35, residual support = 5.43: O HN LYS+ 108 - HB3 LYS+ 108 3.66 +/- 0.32 56.792% * 44.3519% (0.72 2.55 10.29) = 52.791% kept HN GLU- 109 - HB3 LYS+ 108 3.87 +/- 0.90 41.255% * 54.5914% (0.86 2.63 4.28) = 47.202% HN ALA 103 - HB3 LYS+ 108 10.64 +/- 2.32 0.509% * 0.4122% (0.86 0.02 0.02) = 0.004% HN GLY 114 - HB3 LYS+ 108 11.53 +/- 3.45 1.423% * 0.0926% (0.19 0.02 0.02) = 0.003% HN GLY 71 - HB3 LYS+ 108 17.43 +/- 2.74 0.011% * 0.2188% (0.45 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 108 16.99 +/- 2.16 0.008% * 0.0642% (0.13 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 108 24.48 +/- 2.33 0.001% * 0.2690% (0.56 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1959 (8.33, 1.71, 33.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1960 (8.27, 1.69, 33.19 ppm): 7 chemical-shift based assignments, quality = 0.488, support = 0.0161, residual support = 0.0161: HN ASN 89 - HB3 LYS+ 81 14.33 +/- 2.00 64.561% * 23.9884% (0.61 0.02 0.02) = 80.289% kept HN ASP- 115 - HB3 LYS+ 81 21.46 +/- 2.21 9.280% * 15.7615% (0.40 0.02 0.02) = 7.583% HN GLN 16 - HB3 LYS+ 81 21.54 +/- 1.54 5.457% * 23.3053% (0.59 0.02 0.02) = 6.594% HN ALA 91 - HB3 LYS+ 81 18.64 +/- 1.74 12.921% * 4.5510% (0.12 0.02 0.02) = 3.049% HN GLU- 12 - HB3 LYS+ 81 21.69 +/- 2.96 6.167% * 4.0096% (0.10 0.02 0.02) = 1.282% HN ASP- 28 - HB3 LYS+ 81 28.26 +/- 1.19 1.114% * 14.7123% (0.37 0.02 0.02) = 0.850% HN THR 106 - HB3 LYS+ 81 33.50 +/- 2.54 0.499% * 13.6720% (0.35 0.02 0.02) = 0.354% Distance limit 5.00 A violated in 20 structures by 9.32 A, eliminated. Peak unassigned. Peak 1961 (8.24, 2.03, 33.03 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ASP- 115 - HB3 MET 118 8.61 +/- 1.72 59.394% * 2.2761% (0.22 0.02 0.02) = 39.767% HN LEU 67 - HB3 LYS+ 110 12.36 +/- 1.65 9.136% * 8.3540% (0.82 0.02 0.02) = 22.452% HN VAL 105 - HB3 LYS+ 110 12.25 +/- 2.10 11.546% * 3.4651% (0.34 0.02 0.02) = 11.769% HN THR 106 - HB3 LYS+ 110 12.65 +/- 1.68 8.861% * 4.4345% (0.44 0.02 0.02) = 11.559% HN ASP- 115 - HB3 LYS+ 110 13.98 +/- 1.96 4.757% * 3.7788% (0.37 0.02 0.02) = 5.288% HN LEU 67 - HB3 MET 118 15.88 +/- 1.87 2.464% * 5.0319% (0.50 0.02 0.02) = 3.647% HN LYS+ 81 - HB3 MET 118 19.61 +/- 4.34 2.005% * 5.0319% (0.50 0.02 0.02) = 2.968% HN GLY 58 - HB3 LYS+ 110 20.75 +/- 2.18 0.350% * 8.4099% (0.83 0.02 0.02) = 0.866% HN SER 49 - HB3 LYS+ 110 21.99 +/- 2.16 0.234% * 7.9731% (0.79 0.02 0.02) = 0.549% HN LYS+ 81 - HB3 LYS+ 110 24.66 +/- 1.42 0.114% * 8.3540% (0.82 0.02 0.02) = 0.281% HN SER 49 - HB3 MET 118 26.22 +/- 3.33 0.108% * 4.8024% (0.47 0.02 0.02) = 0.152% HN THR 106 - HB3 MET 118 24.49 +/- 4.54 0.177% * 2.6710% (0.26 0.02 0.02) = 0.139% HN GLY 58 - HB3 MET 118 27.38 +/- 3.39 0.074% * 5.0655% (0.50 0.02 0.02) = 0.110% HN VAL 105 - HB3 MET 118 23.86 +/- 3.90 0.174% * 2.0871% (0.21 0.02 0.02) = 0.107% HN GLU- 45 - HB3 LYS+ 110 22.77 +/- 2.11 0.188% * 1.8765% (0.18 0.02 0.02) = 0.104% HN GLU- 45 - HB3 MET 118 23.78 +/- 3.46 0.245% * 1.1303% (0.11 0.02 0.02) = 0.081% HN VAL 94 - HB3 LYS+ 110 27.45 +/- 2.83 0.071% * 3.7788% (0.37 0.02 0.02) = 0.079% HN GLU- 12 - HB3 LYS+ 110 37.65 +/- 2.77 0.009% * 7.9731% (0.79 0.02 0.02) = 0.022% HN GLU- 12 - HB3 MET 118 38.61 +/- 3.50 0.012% * 4.8024% (0.47 0.02 0.02) = 0.017% HN VAL 94 - HB3 MET 118 33.57 +/- 2.73 0.026% * 2.2761% (0.22 0.02 0.02) = 0.017% HN GLN 16 - HB3 LYS+ 110 34.02 +/- 2.56 0.018% * 1.6680% (0.16 0.02 0.02) = 0.009% HN ALA 11 - HB3 LYS+ 110 37.25 +/- 2.56 0.010% * 2.3435% (0.23 0.02 0.02) = 0.007% HN ALA 11 - HB3 MET 118 38.40 +/- 3.43 0.012% * 1.4115% (0.14 0.02 0.02) = 0.005% HN GLN 16 - HB3 MET 118 37.06 +/- 3.23 0.015% * 1.0047% (0.10 0.02 0.02) = 0.004% Peak unassigned. Peak 1963 (4.26, 1.79, 33.17 ppm): 24 chemical-shift based assignments, quality = 0.292, support = 2.64, residual support = 10.3: O HA LYS+ 108 - HB3 LYS+ 108 2.74 +/- 0.22 97.244% * 74.6651% (0.29 2.64 10.29) = 99.943% kept HA GLU- 107 - HB3 LYS+ 108 5.40 +/- 0.63 2.411% * 1.6408% (0.85 0.02 4.30) = 0.054% HA THR 106 - HB3 LYS+ 108 7.61 +/- 0.90 0.289% * 0.3204% (0.17 0.02 0.02) = 0.001% HA ASN 119 - HB3 LYS+ 108 17.41 +/- 3.74 0.010% * 1.6408% (0.85 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LYS+ 108 15.22 +/- 2.06 0.006% * 1.8255% (0.94 0.02 0.02) = 0.000% HA VAL 122 - HB3 LYS+ 108 14.43 +/- 2.04 0.011% * 0.8905% (0.46 0.02 0.02) = 0.000% HA GLU- 64 - HB3 LYS+ 108 16.20 +/- 2.78 0.004% * 1.8134% (0.94 0.02 0.02) = 0.000% HA VAL 65 - HB3 LYS+ 108 16.19 +/- 2.72 0.004% * 1.4650% (0.76 0.02 0.02) = 0.000% HA PRO 59 - HB3 LYS+ 108 16.74 +/- 3.15 0.004% * 1.0358% (0.54 0.02 0.02) = 0.000% HA ASN 76 - HB3 LYS+ 108 17.54 +/- 2.35 0.003% * 1.5870% (0.82 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LYS+ 108 17.50 +/- 2.47 0.003% * 1.3285% (0.69 0.02 0.02) = 0.000% HA CYS 121 - HB3 LYS+ 108 14.98 +/- 2.02 0.007% * 0.2823% (0.15 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 LYS+ 108 16.29 +/- 2.32 0.004% * 0.4562% (0.24 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 108 20.70 +/- 2.99 0.001% * 0.5647% (0.29 0.02 0.02) = 0.000% HA GLU- 56 - HB3 LYS+ 108 25.02 +/- 2.66 0.000% * 1.6889% (0.87 0.02 0.02) = 0.000% HA SER 85 - HB3 LYS+ 108 24.98 +/- 2.72 0.000% * 1.3285% (0.69 0.02 0.02) = 0.000% HA PRO 52 - HB3 LYS+ 108 24.64 +/- 2.73 0.000% * 1.3285% (0.69 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LYS+ 108 24.62 +/- 2.17 0.000% * 1.3285% (0.69 0.02 0.02) = 0.000% HB3 SER 49 - HB3 LYS+ 108 24.04 +/- 2.42 0.000% * 0.4506% (0.23 0.02 0.02) = 0.000% HA VAL 94 - HB3 LYS+ 108 30.15 +/- 3.11 0.000% * 1.2567% (0.65 0.02 0.02) = 0.000% HA ALA 42 - HB3 LYS+ 108 26.78 +/- 2.49 0.000% * 0.3204% (0.17 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 108 34.39 +/- 2.59 0.000% * 0.7521% (0.39 0.02 0.02) = 0.000% HA ALA 11 - HB3 LYS+ 108 41.85 +/- 3.17 0.000% * 1.4650% (0.76 0.02 0.02) = 0.000% HA GLU- 10 - HB3 LYS+ 108 41.21 +/- 2.77 0.000% * 0.5647% (0.29 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1965 (4.12, 2.03, 33.02 ppm): 20 chemical-shift based assignments, quality = 0.671, support = 2.0, residual support = 28.5: O T HA LYS+ 110 - HB3 LYS+ 110 2.79 +/- 0.22 99.883% * 90.1223% (0.67 2.00 28.50) = 99.999% kept HA2 GLY 71 - HB3 LYS+ 110 11.44 +/- 2.35 0.058% * 0.8100% (0.60 0.02 0.02) = 0.001% HA LYS+ 110 - HB3 MET 118 17.16 +/- 3.36 0.024% * 0.4357% (0.32 0.02 0.02) = 0.000% HA LYS+ 63 - HB3 MET 118 16.66 +/- 4.07 0.021% * 0.1760% (0.13 0.02 0.02) = 0.000% HD2 PRO 59 - HB3 LYS+ 110 17.31 +/- 2.31 0.003% * 1.0229% (0.76 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 110 15.02 +/- 2.34 0.007% * 0.4023% (0.30 0.02 0.02) = 0.000% HA ARG+ 53 - HB3 LYS+ 110 21.02 +/- 2.40 0.001% * 1.1381% (0.85 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 LYS+ 110 23.71 +/- 2.22 0.000% * 1.1070% (0.82 0.02 0.02) = 0.000% HA LYS+ 63 - HB3 LYS+ 110 19.87 +/- 1.73 0.001% * 0.3640% (0.27 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 110 23.70 +/- 2.18 0.000% * 0.8100% (0.60 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 MET 118 22.40 +/- 2.49 0.001% * 0.3916% (0.29 0.02 0.02) = 0.000% HD2 PRO 59 - HB3 MET 118 25.20 +/- 2.94 0.000% * 0.4945% (0.37 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 MET 118 27.44 +/- 3.66 0.000% * 0.5352% (0.40 0.02 0.02) = 0.000% HB2 SER 88 - HB3 LYS+ 110 26.73 +/- 2.70 0.000% * 0.5287% (0.39 0.02 0.02) = 0.000% HA ALA 70 - HB3 MET 118 23.68 +/- 2.31 0.000% * 0.1945% (0.14 0.02 0.02) = 0.000% HA THR 46 - HB3 MET 118 27.62 +/- 3.28 0.000% * 0.3916% (0.29 0.02 0.02) = 0.000% HA VAL 87 - HB3 LYS+ 110 24.66 +/- 2.23 0.000% * 0.1820% (0.14 0.02 0.02) = 0.000% HA ARG+ 53 - HB3 MET 118 30.92 +/- 3.06 0.000% * 0.5502% (0.41 0.02 0.02) = 0.000% HB2 SER 88 - HB3 MET 118 29.19 +/- 3.74 0.000% * 0.2556% (0.19 0.02 0.02) = 0.000% T HA VAL 87 - HB3 MET 118 28.40 +/- 2.90 0.000% * 0.0880% (0.07 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1972 (2.10, 2.09, 32.97 ppm): 6 diagonal assignments: HB2 MET 118 - HB2 MET 118 (0.98) kept HB2 LYS+ 110 - HB2 LYS+ 110 (0.80) HB VAL 125 - HB VAL 125 (0.27) HB VAL 87 - HB VAL 87 (0.21) HB3 PRO 35 - HB3 PRO 35 (0.08) 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): 16 chemical-shift based assignments, quality = 0.299, support = 3.97, residual support = 28.5: O HG2 LYS+ 110 - HB3 LYS+ 110 2.91 +/- 0.24 99.647% * 87.4370% (0.30 3.97 28.50) = 99.996% kept HB VAL 122 - HB3 LYS+ 110 10.98 +/- 2.00 0.094% * 1.2805% (0.87 0.02 0.02) = 0.001% HB ILE 68 - HB3 LYS+ 110 10.88 +/- 2.53 0.089% * 1.2805% (0.87 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB3 MET 118 13.83 +/- 4.51 0.123% * 0.4644% (0.31 0.02 0.02) = 0.001% T HG12 ILE 101 - HB3 LYS+ 110 13.86 +/- 2.38 0.017% * 1.3180% (0.89 0.02 0.02) = 0.000% HB VAL 122 - HB3 MET 118 13.97 +/- 1.88 0.013% * 0.6438% (0.44 0.02 0.02) = 0.000% HG LEU 23 - HB3 LYS+ 110 17.56 +/- 2.54 0.004% * 1.3779% (0.93 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB3 LYS+ 110 17.13 +/- 3.09 0.004% * 0.7512% (0.51 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 MET 118 18.16 +/- 3.14 0.006% * 0.2216% (0.15 0.02 0.02) = 0.000% HG LEU 43 - HB3 LYS+ 110 22.10 +/- 2.07 0.001% * 1.2805% (0.87 0.02 0.02) = 0.000% HB ILE 68 - HB3 MET 118 20.21 +/- 1.77 0.001% * 0.6438% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 LYS+ 110 21.62 +/- 1.31 0.001% * 0.9236% (0.63 0.02 0.02) = 0.000% HG LEU 43 - HB3 MET 118 23.63 +/- 3.27 0.001% * 0.6438% (0.44 0.02 0.02) = 0.000% HG12 ILE 101 - HB3 MET 118 24.90 +/- 2.27 0.000% * 0.6627% (0.45 0.02 0.02) = 0.000% HG LEU 23 - HB3 MET 118 27.97 +/- 2.13 0.000% * 0.6928% (0.47 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB3 MET 118 27.69 +/- 2.55 0.000% * 0.3777% (0.26 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1997 (0.92, 2.03, 32.99 ppm): 28 chemical-shift based assignments, quality = 0.826, support = 1.93, residual support = 28.5: O HG3 LYS+ 110 - HB3 LYS+ 110 2.52 +/- 0.18 98.274% * 88.7360% (0.83 1.93 28.50) = 99.991% kept HG3 LYS+ 117 - HB3 MET 118 5.57 +/- 0.73 1.237% * 0.3336% (0.30 0.02 2.26) = 0.005% HG12 ILE 68 - HB3 LYS+ 110 8.77 +/- 2.48 0.310% * 0.8475% (0.76 0.02 0.02) = 0.003% QG1 VAL 105 - HB3 LYS+ 110 9.73 +/- 1.83 0.086% * 0.4745% (0.43 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 LYS+ 110 10.38 +/- 1.86 0.038% * 0.5569% (0.50 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LYS+ 110 11.62 +/- 1.30 0.016% * 0.7270% (0.65 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 LYS+ 110 13.95 +/- 1.98 0.005% * 0.6420% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LYS+ 110 19.59 +/- 3.44 0.004% * 0.8089% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 MET 118 18.52 +/- 3.35 0.007% * 0.3786% (0.34 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 MET 118 13.28 +/- 1.79 0.007% * 0.2998% (0.27 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 LYS+ 110 16.28 +/- 1.51 0.002% * 0.5569% (0.50 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 MET 118 18.08 +/- 3.03 0.001% * 0.4129% (0.37 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 LYS+ 110 19.99 +/- 1.85 0.001% * 1.0012% (0.90 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 MET 118 16.55 +/- 2.70 0.002% * 0.2296% (0.21 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 LYS+ 110 19.48 +/- 2.00 0.001% * 0.5992% (0.54 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 LYS+ 110 19.65 +/- 1.90 0.001% * 0.5569% (0.50 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 MET 118 18.89 +/- 1.67 0.001% * 0.3495% (0.31 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 MET 118 20.58 +/- 3.24 0.001% * 0.1957% (0.18 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 MET 118 19.51 +/- 2.39 0.001% * 0.2647% (0.24 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 110 18.30 +/- 1.68 0.001% * 0.1854% (0.17 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 MET 118 21.35 +/- 3.50 0.001% * 0.2296% (0.21 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 MET 118 20.74 +/- 3.03 0.001% * 0.2471% (0.22 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 MET 118 18.23 +/- 3.30 0.001% * 0.0972% (0.09 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 LYS+ 110 22.80 +/- 2.15 0.000% * 0.5152% (0.46 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 MET 118 17.92 +/- 3.14 0.001% * 0.0764% (0.07 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 LYS+ 110 20.31 +/- 1.56 0.000% * 0.2356% (0.21 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 MET 118 23.52 +/- 2.28 0.000% * 0.2296% (0.21 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 MET 118 24.05 +/- 2.81 0.000% * 0.2124% (0.19 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1998 (8.07, 1.97, 32.89 ppm): 25 chemical-shift based assignments, quality = 0.104, support = 2.39, residual support = 6.82: O HN MET 118 - HB3 MET 118 2.69 +/- 0.44 76.731% * 72.7254% (0.10 2.40 6.86) = 99.432% kept HN ASN 15 - HB VAL 13 4.17 +/- 0.73 12.424% * 2.2126% (0.38 0.02 4.27) = 0.490% HN CYS 121 - HB2 GLU- 75 5.34 +/- 1.32 6.148% * 0.3336% (0.06 0.02 0.02) = 0.037% HN LYS+ 110 - HB2 LYS+ 108 5.03 +/- 0.67 2.226% * 0.8937% (0.15 0.02 1.17) = 0.035% HN VAL 122 - HB2 GLU- 75 5.76 +/- 1.26 2.315% * 0.1233% (0.02 0.02 0.02) = 0.005% HN CYS 121 - HB3 MET 118 9.78 +/- 1.11 0.058% * 0.7697% (0.13 0.02 0.02) = 0.001% HN MET 118 - HB2 GLU- 75 11.31 +/- 2.03 0.036% * 0.2624% (0.05 0.02 0.02) = 0.000% HN LYS+ 110 - HB2 GLU- 75 11.14 +/- 0.88 0.021% * 0.3336% (0.06 0.02 0.02) = 0.000% HN VAL 122 - HB3 MET 118 12.52 +/- 1.53 0.023% * 0.2844% (0.05 0.02 0.02) = 0.000% HN MET 118 - HB2 LYS+ 108 18.89 +/- 4.62 0.006% * 0.7030% (0.12 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 MET 118 17.88 +/- 3.49 0.005% * 0.7697% (0.13 0.02 0.02) = 0.000% HN CYS 121 - HB2 LYS+ 108 15.99 +/- 2.53 0.003% * 0.8937% (0.15 0.02 0.02) = 0.000% HN VAL 122 - HB2 LYS+ 108 16.00 +/- 2.24 0.003% * 0.3302% (0.06 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 LYS+ 55 24.60 +/- 1.53 0.000% * 1.6032% (0.28 0.02 0.02) = 0.000% HN CYS 121 - HB3 LYS+ 55 30.11 +/- 0.98 0.000% * 1.6032% (0.28 0.02 0.02) = 0.000% HN CYS 121 - HB VAL 13 35.35 +/- 1.86 0.000% * 3.8821% (0.67 0.02 0.02) = 0.000% HN ASN 15 - HB3 LYS+ 55 29.27 +/- 1.05 0.000% * 0.9137% (0.16 0.02 0.02) = 0.000% HN MET 118 - HB3 LYS+ 55 32.85 +/- 3.27 0.000% * 1.2611% (0.22 0.02 0.02) = 0.000% HN LYS+ 110 - HB VAL 13 39.77 +/- 2.03 0.000% * 3.8821% (0.67 0.02 0.02) = 0.000% HN MET 118 - HB VAL 13 40.33 +/- 3.44 0.000% * 3.0538% (0.53 0.02 0.02) = 0.000% HN VAL 122 - HB3 LYS+ 55 30.25 +/- 0.97 0.000% * 0.5924% (0.10 0.02 0.02) = 0.000% HN VAL 122 - HB VAL 13 34.83 +/- 1.88 0.000% * 1.4345% (0.25 0.02 0.02) = 0.000% HN ASN 15 - HB2 GLU- 75 30.20 +/- 0.92 0.000% * 0.1902% (0.03 0.02 0.02) = 0.000% HN ASN 15 - HB2 LYS+ 108 38.55 +/- 2.66 0.000% * 0.5094% (0.09 0.02 0.02) = 0.000% HN ASN 15 - HB3 MET 118 37.92 +/- 3.20 0.000% * 0.4387% (0.08 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1999 (4.67, 2.58, 32.91 ppm): 5 chemical-shift based assignments, quality = 0.0926, support = 0.0142, residual support = 0.0142: HA ASN 89 - HB3 PRO 35 12.72 +/- 1.63 42.696% * 33.5053% (0.13 0.02 0.02) = 70.924% kept HA GLN 16 - HB3 PRO 35 12.23 +/- 0.72 49.931% * 7.7295% (0.03 0.02 0.02) = 19.134% HA TYR 83 - HB3 PRO 35 18.12 +/- 1.06 5.314% * 34.4108% (0.13 0.02 0.02) = 9.066% HA LYS+ 120 - HB3 PRO 35 27.93 +/- 3.07 0.534% * 19.6558% (0.08 0.02 0.02) = 0.521% HA VAL 99 - HB3 PRO 35 22.23 +/- 0.88 1.523% * 4.6986% (0.02 0.02 0.02) = 0.355% Distance limit 5.50 A violated in 20 structures by 7.22 A, eliminated. Peak unassigned. Peak 2000 (4.53, 1.79, 32.73 ppm): 5 chemical-shift based assignments, quality = 0.427, support = 0.0134, residual support = 0.0134: HA ALA 103 - HB3 LYS+ 63 13.98 +/- 1.92 45.712% * 37.3801% (0.64 0.02 0.02) = 66.785% kept HB THR 46 - HB3 LYS+ 63 15.11 +/- 0.75 25.906% * 25.0566% (0.43 0.02 0.02) = 25.371% HB THR 79 - HB3 LYS+ 63 15.86 +/- 1.78 22.529% * 5.9763% (0.10 0.02 0.02) = 5.262% HA LYS+ 55 - HB3 LYS+ 63 19.80 +/- 1.18 5.077% * 9.6582% (0.17 0.02 0.02) = 1.917% HA LEU 17 - HB3 LYS+ 63 27.02 +/- 1.08 0.776% * 21.9289% (0.37 0.02 0.02) = 0.665% Distance limit 5.41 A violated in 20 structures by 8.57 A, eliminated. Peak unassigned. Peak 2001 (4.00, 1.96, 32.85 ppm): 20 chemical-shift based assignments, quality = 0.484, support = 2.29, residual support = 9.01: O T HA VAL 13 - HB VAL 13 2.54 +/- 0.24 98.782% * 93.5317% (0.48 2.29 9.01) = 99.992% kept HA1 GLY 92 - HB VAL 13 6.63 +/- 1.10 1.211% * 0.5787% (0.34 0.02 0.02) = 0.008% HB THR 95 - HB VAL 13 15.03 +/- 0.95 0.004% * 1.1785% (0.70 0.02 0.02) = 0.000% HA THR 38 - HB VAL 13 18.20 +/- 1.47 0.001% * 1.1654% (0.69 0.02 0.02) = 0.000% HB THR 95 - HB2 GLU- 75 19.20 +/- 0.95 0.001% * 0.1449% (0.09 0.02 0.02) = 0.000% HB THR 95 - HB3 LYS+ 55 25.51 +/- 0.77 0.000% * 0.7280% (0.43 0.02 0.02) = 0.000% HA THR 38 - HB2 GLU- 75 19.72 +/- 1.08 0.001% * 0.1433% (0.08 0.02 0.02) = 0.000% HA THR 38 - HB3 LYS+ 55 27.30 +/- 0.90 0.000% * 0.7200% (0.43 0.02 0.02) = 0.000% HA THR 38 - HB2 PRO 116 25.54 +/- 4.85 0.000% * 0.0756% (0.04 0.02 0.02) = 0.000% T HA VAL 13 - HB3 LYS+ 55 32.27 +/- 1.15 0.000% * 0.5045% (0.30 0.02 0.02) = 0.000% HA1 GLY 92 - HB3 LYS+ 55 30.55 +/- 1.07 0.000% * 0.3575% (0.21 0.02 0.02) = 0.000% HB THR 95 - HB2 LYS+ 108 28.05 +/- 2.69 0.000% * 0.1680% (0.10 0.02 0.02) = 0.000% HB THR 95 - HB2 PRO 116 28.58 +/- 4.04 0.000% * 0.0765% (0.05 0.02 0.02) = 0.000% HA THR 38 - HB2 LYS+ 108 31.27 +/- 2.47 0.000% * 0.1662% (0.10 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 GLU- 75 28.85 +/- 0.90 0.000% * 0.0712% (0.04 0.02 0.02) = 0.000% HA VAL 13 - HB2 GLU- 75 33.22 +/- 1.01 0.000% * 0.1004% (0.06 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 LYS+ 108 37.15 +/- 2.88 0.000% * 0.0825% (0.05 0.02 0.02) = 0.000% T HA VAL 13 - HB2 LYS+ 108 42.07 +/- 2.72 0.000% * 0.1165% (0.07 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 PRO 116 37.78 +/- 4.17 0.000% * 0.0376% (0.02 0.02 0.02) = 0.000% HA VAL 13 - HB2 PRO 116 41.11 +/- 4.65 0.000% * 0.0530% (0.03 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2018 (1.75, 2.03, 32.81 ppm): 18 chemical-shift based assignments, quality = 0.405, support = 0.709, residual support = 2.26: HB2 LYS+ 117 - HB3 MET 118 3.45 +/- 0.15 99.881% * 74.7425% (0.40 0.71 2.26) = 99.998% kept HB2 LYS+ 117 - HB3 LYS+ 110 19.01 +/- 3.15 0.030% * 3.3036% (0.63 0.02 0.02) = 0.001% HB3 LEU 23 - HB3 LYS+ 110 16.55 +/- 2.78 0.016% * 3.1671% (0.61 0.02 0.02) = 0.001% HB2 LYS+ 117 - HB3 GLU- 75 14.05 +/- 1.85 0.035% * 0.3822% (0.07 0.02 0.02) = 0.000% HB ILE 48 - HB3 LYS+ 110 21.70 +/- 2.09 0.002% * 2.5586% (0.49 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 LYS+ 110 19.23 +/- 2.33 0.005% * 0.8806% (0.17 0.02 0.02) = 0.000% HB ILE 48 - HB3 GLU- 75 15.95 +/- 1.48 0.012% * 0.2960% (0.06 0.02 0.02) = 0.000% HB3 LEU 23 - HB3 GLU- 75 16.66 +/- 1.05 0.009% * 0.3664% (0.07 0.02 0.02) = 0.000% HB ILE 48 - HB3 MET 118 24.14 +/- 3.53 0.001% * 1.6328% (0.31 0.02 0.02) = 0.000% HB2 LEU 17 - HB3 LYS+ 110 30.58 +/- 2.37 0.000% * 3.9202% (0.75 0.02 0.02) = 0.000% HB3 LEU 23 - HB3 MET 118 28.17 +/- 2.57 0.000% * 2.0211% (0.39 0.02 0.02) = 0.000% T HB3 GLU- 18 - HB3 LYS+ 110 27.99 +/- 2.49 0.000% * 1.7732% (0.34 0.02 0.02) = 0.000% HB2 LEU 17 - HB3 MET 118 31.58 +/- 3.42 0.000% * 2.5017% (0.48 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 GLU- 75 18.11 +/- 0.72 0.005% * 0.1019% (0.02 0.02 0.02) = 0.000% HB2 LEU 17 - HB3 GLU- 75 23.94 +/- 0.81 0.001% * 0.4535% (0.09 0.02 0.02) = 0.000% T HB3 GLU- 18 - HB3 GLU- 75 22.73 +/- 0.65 0.001% * 0.2051% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 MET 118 28.34 +/- 3.10 0.000% * 0.5619% (0.11 0.02 0.02) = 0.000% HB3 GLU- 18 - HB3 MET 118 32.10 +/- 2.92 0.000% * 1.1316% (0.22 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2019 (1.61, 2.12, 32.96 ppm): 54 chemical-shift based assignments, quality = 0.212, support = 2.25, residual support = 28.5: O HG2 LYS+ 110 - HB2 LYS+ 110 2.61 +/- 0.16 98.777% * 60.9762% (0.21 2.25 28.50) = 99.993% kept HG3 LYS+ 78 - HB2 MET 118 12.99 +/- 4.39 0.164% * 0.7996% (0.31 0.02 0.02) = 0.002% HG2 LYS+ 110 - HB VAL 125 16.20 +/- 4.58 0.510% * 0.1778% (0.07 0.02 0.02) = 0.002% HG3 LYS+ 78 - HB VAL 125 15.88 +/- 6.08 0.220% * 0.1609% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB VAL 105 13.31 +/- 2.83 0.015% * 1.7511% (0.68 0.02 0.02) = 0.000% HB ILE 68 - HB2 LYS+ 110 10.67 +/- 2.92 0.074% * 0.3538% (0.14 0.02 0.02) = 0.000% HB VAL 122 - HB2 LYS+ 110 10.74 +/- 1.89 0.047% * 0.3538% (0.14 0.02 0.02) = 0.000% HB VAL 122 - HB2 MET 118 13.16 +/- 2.02 0.026% * 0.5768% (0.23 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 105 12.33 +/- 1.83 0.013% * 1.0716% (0.42 0.02 0.02) = 0.000% HB ILE 68 - HB VAL 87 14.02 +/- 1.96 0.007% * 1.4030% (0.55 0.02 0.02) = 0.000% T HG LEU 43 - HB3 PRO 35 11.93 +/- 1.19 0.014% * 0.6238% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB3 PRO 35 12.12 +/- 0.32 0.011% * 0.7721% (0.30 0.02 0.02) = 0.000% HB VAL 122 - HB VAL 125 8.94 +/- 0.57 0.070% * 0.1160% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB3 PRO 35 10.68 +/- 0.33 0.023% * 0.2976% (0.12 0.02 0.02) = 0.000% T HG LEU 43 - HB VAL 87 15.00 +/- 1.47 0.004% * 1.4030% (0.55 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 LYS+ 110 13.86 +/- 2.52 0.008% * 0.3317% (0.13 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 105 16.95 +/- 2.38 0.002% * 0.9295% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 MET 118 17.68 +/- 3.19 0.002% * 0.8837% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 87 19.13 +/- 1.36 0.001% * 1.9450% (0.76 0.02 0.02) = 0.000% HB ILE 68 - HB VAL 105 17.82 +/- 1.45 0.001% * 1.1429% (0.45 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 87 18.49 +/- 1.92 0.001% * 1.1410% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 87 19.64 +/- 1.24 0.001% * 1.7366% (0.68 0.02 0.02) = 0.000% HB VAL 122 - HB VAL 87 19.55 +/- 2.32 0.001% * 1.4030% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 87 17.33 +/- 1.17 0.001% * 0.6694% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 PRO 35 18.57 +/- 1.04 0.001% * 0.8647% (0.34 0.02 0.02) = 0.000% HB VAL 122 - HB VAL 105 20.85 +/- 2.35 0.001% * 1.1429% (0.45 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 87 21.04 +/- 1.96 0.000% * 1.3154% (0.51 0.02 0.02) = 0.000% HG LEU 23 - HB2 LYS+ 110 17.52 +/- 2.74 0.002% * 0.2877% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 87 24.04 +/- 2.61 0.000% * 2.1496% (0.84 0.02 0.02) = 0.000% HB ILE 68 - HB2 MET 118 19.44 +/- 2.13 0.001% * 0.5768% (0.23 0.02 0.02) = 0.000% T HG LEU 43 - HB2 MET 118 22.96 +/- 3.23 0.000% * 0.5768% (0.23 0.02 0.02) = 0.000% T HG LEU 43 - HB VAL 105 24.63 +/- 1.68 0.000% * 1.1429% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LYS+ 110 21.41 +/- 1.23 0.000% * 0.4904% (0.19 0.02 0.02) = 0.000% HB ILE 68 - HB VAL 125 17.51 +/- 1.99 0.001% * 0.1160% (0.05 0.02 0.02) = 0.000% T HG LEU 43 - HB2 LYS+ 110 21.95 +/- 2.42 0.000% * 0.3538% (0.14 0.02 0.02) = 0.000% HB ILE 68 - HB3 PRO 35 23.54 +/- 1.08 0.000% * 0.6238% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 105 28.23 +/- 2.10 0.000% * 1.5844% (0.62 0.02 0.02) = 0.000% HG LEU 23 - HB3 PRO 35 23.41 +/- 0.66 0.000% * 0.5073% (0.20 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 MET 118 24.46 +/- 2.62 0.000% * 0.5408% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 105 30.11 +/- 1.85 0.000% * 1.4147% (0.55 0.02 0.02) = 0.000% T HG12 ILE 101 - HB3 PRO 35 25.87 +/- 0.87 0.000% * 0.5848% (0.23 0.02 0.02) = 0.000% HB VAL 122 - HB3 PRO 35 27.58 +/- 2.49 0.000% * 0.6238% (0.24 0.02 0.02) = 0.000% HG LEU 23 - HB2 MET 118 27.43 +/- 2.40 0.000% * 0.4691% (0.18 0.02 0.02) = 0.000% T HG LEU 43 - HB VAL 125 24.14 +/- 4.39 0.000% * 0.1160% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 105 30.07 +/- 1.42 0.000% * 0.5453% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 PRO 35 33.39 +/- 2.53 0.000% * 0.9557% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 MET 118 32.70 +/- 3.04 0.000% * 0.7139% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LYS+ 110 30.05 +/- 3.02 0.000% * 0.4379% (0.17 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 125 24.65 +/- 1.76 0.000% * 0.1088% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 MET 118 31.51 +/- 2.98 0.000% * 0.2752% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LYS+ 110 29.05 +/- 2.56 0.000% * 0.1688% (0.07 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 125 26.72 +/- 1.62 0.000% * 0.0944% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 125 33.54 +/- 4.59 0.000% * 0.1436% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 125 31.95 +/- 4.73 0.000% * 0.0554% (0.02 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.104, support = 0.013, residual support = 0.758: HD3 LYS+ 108 - HB3 LYS+ 110 7.34 +/- 1.58 61.337% * 4.7008% (0.16 0.02 1.17) = 64.950% kept QG2 THR 24 - HB3 LYS+ 110 11.86 +/- 2.32 6.293% * 12.0339% (0.41 0.02 0.02) = 17.060% HG3 LYS+ 72 - HB3 LYS+ 110 11.95 +/- 1.91 4.199% * 9.1559% (0.31 0.02 0.02) = 8.660% HB2 LYS+ 72 - HB3 LYS+ 110 12.54 +/- 1.68 2.570% * 6.6930% (0.23 0.02 0.02) = 3.874% HG3 LYS+ 72 - HB3 GLU- 75 10.87 +/- 0.78 7.194% * 0.7232% (0.02 0.02 0.02) = 1.172% HB2 LYS+ 72 - HB3 GLU- 75 10.21 +/- 0.37 9.580% * 0.5287% (0.02 0.02 0.02) = 1.141% HD3 LYS+ 108 - HB3 MET 118 19.90 +/- 4.71 1.435% * 2.8878% (0.10 0.02 0.02) = 0.933% HG3 LYS+ 72 - HB3 MET 118 18.92 +/- 2.65 0.396% * 5.6246% (0.19 0.02 0.02) = 0.502% QG2 THR 24 - HB3 GLU- 75 14.28 +/- 1.31 1.491% * 0.9505% (0.03 0.02 0.02) = 0.319% HB2 LYS+ 72 - HB3 MET 118 18.94 +/- 2.48 0.329% * 4.1116% (0.14 0.02 0.02) = 0.305% HD3 LYS+ 108 - HB3 GLU- 75 14.09 +/- 2.66 3.336% * 0.3713% (0.01 0.02 0.02) = 0.279% QB ALA 42 - HB3 MET 118 20.54 +/- 3.15 0.207% * 3.2632% (0.11 0.02 0.02) = 0.152% HG13 ILE 29 - HB3 LYS+ 110 23.84 +/- 2.76 0.071% * 9.1559% (0.31 0.02 0.02) = 0.146% QB ALA 42 - HB3 LYS+ 110 22.10 +/- 1.68 0.099% * 5.3119% (0.18 0.02 0.02) = 0.118% HG12 ILE 29 - HB3 LYS+ 110 23.10 +/- 2.93 0.086% * 5.3119% (0.18 0.02 0.02) = 0.103% QG2 THR 24 - HB3 MET 118 23.85 +/- 1.82 0.060% * 7.3926% (0.25 0.02 0.02) = 0.100% QB ALA 42 - HB3 GLU- 75 15.29 +/- 0.85 0.879% * 0.4196% (0.01 0.02 0.02) = 0.083% HG13 ILE 29 - HB3 GLU- 75 20.68 +/- 1.20 0.152% * 0.7232% (0.02 0.02 0.02) = 0.025% HG12 ILE 29 - HB3 GLU- 75 19.67 +/- 1.44 0.203% * 0.4196% (0.01 0.02 0.02) = 0.019% HG13 ILE 29 - HB3 MET 118 31.11 +/- 2.94 0.014% * 5.6246% (0.19 0.02 0.02) = 0.018% HB3 LEU 90 - HB3 LYS+ 110 32.46 +/- 2.39 0.009% * 6.6930% (0.23 0.02 0.02) = 0.014% HG12 ILE 29 - HB3 MET 118 30.08 +/- 3.24 0.018% * 3.2632% (0.11 0.02 0.02) = 0.014% HB3 LEU 90 - HB3 MET 118 33.91 +/- 3.58 0.009% * 4.1116% (0.14 0.02 0.02) = 0.008% HB3 LEU 90 - HB3 GLU- 75 26.35 +/- 1.38 0.034% * 0.5287% (0.02 0.02 0.02) = 0.004% Distance limit 5.27 A violated in 17 structures by 2.14 A, eliminated. Peak unassigned. Peak 2021 (1.45, 1.80, 32.89 ppm): 33 chemical-shift based assignments, quality = 0.0755, support = 2.12, residual support = 7.83: O T HG2 PRO 59 - HB2 PRO 59 2.31 +/- 0.00 97.689% * 68.5453% (0.08 2.12 7.83) = 99.975% kept HG3 LYS+ 60 - HB2 PRO 59 4.52 +/- 0.41 2.033% * 0.6455% (0.08 0.02 11.07) = 0.020% HG13 ILE 48 - HB3 LYS+ 63 7.94 +/- 1.13 0.104% * 1.4958% (0.17 0.02 0.02) = 0.002% HG3 LYS+ 113 - HB3 LYS+ 108 10.74 +/- 2.74 0.047% * 1.3519% (0.16 0.02 0.02) = 0.001% HG3 LYS+ 60 - HB3 LYS+ 63 9.02 +/- 0.65 0.031% * 1.8889% (0.22 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB3 LYS+ 108 11.38 +/- 2.98 0.034% * 1.0995% (0.13 0.02 0.02) = 0.001% HG13 ILE 48 - HB2 PRO 59 10.18 +/- 1.49 0.021% * 0.5112% (0.06 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 LYS+ 63 12.67 +/- 1.07 0.005% * 1.8889% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 LYS+ 63 15.00 +/- 3.52 0.004% * 1.4087% (0.16 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 LYS+ 108 16.07 +/- 2.82 0.003% * 1.8127% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 63 14.65 +/- 3.33 0.004% * 1.1457% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB3 LYS+ 108 15.37 +/- 2.52 0.002% * 1.8127% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 63 11.76 +/- 1.14 0.007% * 0.5430% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 PRO 59 12.66 +/- 1.68 0.005% * 0.4213% (0.05 0.02 0.02) = 0.000% QG2 THR 38 - HB3 LYS+ 63 14.81 +/- 0.88 0.001% * 0.8952% (0.10 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 LYS+ 63 14.99 +/- 0.70 0.001% * 0.8173% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 PRO 59 12.92 +/- 2.01 0.005% * 0.1856% (0.02 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 LYS+ 108 17.92 +/- 2.41 0.001% * 0.7843% (0.09 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 PRO 59 14.80 +/- 2.03 0.002% * 0.2793% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB2 PRO 59 17.32 +/- 2.84 0.001% * 0.4814% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB2 PRO 59 17.56 +/- 2.82 0.001% * 0.3915% (0.05 0.02 0.02) = 0.000% HG13 ILE 48 - HB3 LYS+ 108 21.38 +/- 2.71 0.000% * 1.4355% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 63 21.26 +/- 1.00 0.000% * 1.2329% (0.14 0.02 0.02) = 0.000% QG2 THR 38 - HB2 PRO 59 17.67 +/- 1.02 0.001% * 0.3059% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 108 20.43 +/- 2.20 0.000% * 0.5211% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 108 25.49 +/- 3.40 0.000% * 1.1831% (0.14 0.02 0.02) = 0.000% QG2 THR 38 - HB3 LYS+ 108 24.45 +/- 1.90 0.000% * 0.8591% (0.10 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 63 30.50 +/- 1.76 0.000% * 1.8889% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 63 26.29 +/- 1.24 0.000% * 0.7428% (0.09 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 108 28.67 +/- 2.82 0.000% * 0.7128% (0.08 0.02 0.02) = 0.000% QB ALA 91 - HB2 PRO 59 24.98 +/- 1.54 0.000% * 0.2538% (0.03 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 108 36.69 +/- 2.39 0.000% * 1.8127% (0.21 0.02 0.02) = 0.000% HG LEU 90 - HB2 PRO 59 31.24 +/- 2.71 0.000% * 0.6455% (0.08 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2022 (1.43, 2.03, 32.92 ppm): Eliminated by volume filter. No tentative assignment possible. 36 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 LYS+ 113 - HB3 LYS+ 110 11.08 +/- 1.61 4.888% * 8.5107% (0.98 0.02 0.02) = 29.231% HD3 LYS+ 113 - HB3 MET 118 12.26 +/- 3.31 6.755% * 3.4977% (0.40 0.02 0.02) = 16.602% HD3 LYS+ 113 - HB3 LYS+ 110 12.18 +/- 1.39 2.604% * 8.1226% (0.93 0.02 0.02) = 14.864% HG3 LYS+ 113 - HB3 MET 118 12.60 +/- 3.14 4.106% * 3.6648% (0.42 0.02 0.02) = 10.574% HG3 LYS+ 113 - HB3 GLU- 75 8.63 +/- 1.67 20.816% * 0.6529% (0.08 0.02 0.02) = 9.551% HD3 LYS+ 113 - HB3 GLU- 75 9.43 +/- 1.76 13.614% * 0.6231% (0.07 0.02 0.02) = 5.962% HG3 LYS+ 60 - HB3 LYS+ 110 14.82 +/- 2.30 1.039% * 3.5301% (0.41 0.02 0.02) = 2.577% HG LEU 67 - HB3 GLU- 75 7.55 +/- 0.72 33.501% * 0.1016% (0.01 0.02 6.63) = 2.393% HG2 PRO 59 - HB3 LYS+ 110 15.58 +/- 2.73 0.755% * 3.5301% (0.41 0.02 0.02) = 1.872% HD3 LYS+ 44 - HB3 GLU- 75 10.91 +/- 1.38 4.726% * 0.4525% (0.05 0.02 0.02) = 1.503% HD3 LYS+ 44 - HB3 LYS+ 110 18.09 +/- 2.02 0.239% * 5.8982% (0.68 0.02 0.02) = 0.992% HG LEU 67 - HB3 LYS+ 110 15.14 +/- 2.07 0.830% * 1.3249% (0.15 0.02 0.02) = 0.773% HG3 LYS+ 60 - HB3 GLU- 75 11.78 +/- 1.42 2.398% * 0.2708% (0.03 0.02 0.02) = 0.456% HD3 LYS+ 44 - HB3 MET 118 20.25 +/- 3.38 0.249% * 2.5398% (0.29 0.02 0.02) = 0.444% QG2 THR 38 - HB3 LYS+ 110 22.29 +/- 1.55 0.062% * 7.4483% (0.86 0.02 0.02) = 0.324% QG2 THR 38 - HB3 MET 118 21.18 +/- 2.99 0.123% * 3.2073% (0.37 0.02 0.02) = 0.277% QG2 THR 38 - HB3 GLU- 75 15.49 +/- 0.80 0.428% * 0.5714% (0.07 0.02 0.02) = 0.172% HG3 LYS+ 55 - HB3 LYS+ 110 25.48 +/- 2.29 0.029% * 8.2867% (0.95 0.02 0.02) = 0.170% HG3 LYS+ 60 - HB3 MET 118 21.12 +/- 2.98 0.145% * 1.5201% (0.17 0.02 0.02) = 0.155% HG LEU 67 - HB3 MET 118 17.75 +/- 2.34 0.382% * 0.5705% (0.07 0.02 0.02) = 0.153% QB ALA 91 - HB3 LYS+ 110 25.24 +/- 2.31 0.031% * 6.8757% (0.79 0.02 0.02) = 0.152% HG13 ILE 48 - HB3 LYS+ 110 20.42 +/- 2.22 0.098% * 2.1411% (0.25 0.02 0.02) = 0.147% HG2 PRO 59 - HB3 GLU- 75 14.57 +/- 1.80 0.688% * 0.2708% (0.03 0.02 0.02) = 0.131% HG13 ILE 48 - HB3 GLU- 75 14.22 +/- 1.92 0.859% * 0.1643% (0.02 0.02 0.02) = 0.099% QB ALA 37 - HB3 MET 118 21.72 +/- 3.47 0.128% * 1.0280% (0.12 0.02 0.02) = 0.093% HG13 ILE 48 - HB3 MET 118 22.22 +/- 3.51 0.124% * 0.9220% (0.11 0.02 0.02) = 0.080% HG2 PRO 59 - HB3 MET 118 24.42 +/- 2.79 0.045% * 1.5201% (0.17 0.02 0.02) = 0.048% QB ALA 37 - HB3 LYS+ 110 25.59 +/- 1.92 0.026% * 2.3874% (0.27 0.02 0.02) = 0.044% HG LEU 90 - HB3 LYS+ 110 32.79 +/- 2.33 0.006% * 8.2867% (0.95 0.02 0.02) = 0.036% QB ALA 91 - HB3 MET 118 28.53 +/- 2.58 0.016% * 2.9607% (0.34 0.02 0.02) = 0.034% QB ALA 91 - HB3 GLU- 75 21.39 +/- 0.90 0.063% * 0.5275% (0.06 0.02 0.02) = 0.023% QB ALA 37 - HB3 GLU- 75 18.16 +/- 1.14 0.173% * 0.1832% (0.02 0.02 0.02) = 0.022% HG LEU 90 - HB3 MET 118 33.67 +/- 4.06 0.007% * 3.5684% (0.41 0.02 0.02) = 0.018% HG3 LYS+ 55 - HB3 GLU- 75 25.44 +/- 1.25 0.023% * 0.6357% (0.07 0.02 0.02) = 0.010% HG3 LYS+ 55 - HB3 MET 118 35.25 +/- 3.33 0.004% * 3.5684% (0.41 0.02 0.02) = 0.010% HG LEU 90 - HB3 GLU- 75 26.42 +/- 2.14 0.020% * 0.6357% (0.07 0.02 0.02) = 0.009% Peak unassigned. Peak 2023 (1.25, 2.11, 32.95 ppm): 18 chemical-shift based assignments, quality = 0.106, support = 0.0128, residual support = 0.0128: HG12 ILE 100 - HB2 LYS+ 110 9.49 +/- 3.07 52.571% * 6.4412% (0.16 0.02 0.02) = 63.989% kept HB3 LEU 74 - HB2 MET 118 13.49 +/- 2.32 8.069% * 4.5587% (0.12 0.02 0.02) = 6.951% HG12 ILE 100 - HB VAL 105 14.00 +/- 2.08 4.361% * 7.6719% (0.20 0.02 0.02) = 6.323% HG2 LYS+ 32 - HB3 PRO 35 13.24 +/- 0.27 6.754% * 4.0946% (0.10 0.02 0.02) = 5.226% HG12 ILE 100 - HB VAL 87 17.71 +/- 2.46 1.869% * 11.9547% (0.31 0.02 0.02) = 4.223% HB3 LEU 74 - HB VAL 87 15.71 +/- 1.47 2.975% * 6.1377% (0.16 0.02 0.02) = 3.451% HB3 LEU 74 - HB2 LYS+ 110 13.39 +/- 1.54 5.081% * 3.3070% (0.08 0.02 0.02) = 3.175% HB3 LEU 74 - HB VAL 125 13.27 +/- 3.14 15.126% * 0.9653% (0.02 0.02 0.02) = 2.759% HG2 LYS+ 32 - HB VAL 87 17.98 +/- 1.30 1.088% * 10.8170% (0.28 0.02 0.02) = 2.224% HG12 ILE 100 - HB2 MET 118 21.08 +/- 2.81 0.441% * 8.8792% (0.23 0.02 0.02) = 0.740% HB3 LEU 74 - HB VAL 105 21.91 +/- 1.61 0.382% * 3.9389% (0.10 0.02 0.02) = 0.284% HG12 ILE 100 - HB VAL 125 19.72 +/- 1.88 0.718% * 1.8801% (0.05 0.02 0.02) = 0.255% HB3 LEU 74 - HB3 PRO 35 22.21 +/- 1.30 0.288% * 2.3233% (0.06 0.02 0.02) = 0.127% HG12 ILE 100 - HB3 PRO 35 26.08 +/- 1.54 0.117% * 4.5252% (0.12 0.02 0.02) = 0.100% HG2 LYS+ 32 - HB VAL 105 29.43 +/- 1.53 0.052% * 6.9418% (0.18 0.02 0.02) = 0.069% HG2 LYS+ 32 - HB2 LYS+ 110 29.02 +/- 2.82 0.044% * 5.8282% (0.15 0.02 0.02) = 0.049% HG2 LYS+ 32 - HB2 MET 118 32.82 +/- 2.90 0.030% * 8.0342% (0.21 0.02 0.02) = 0.046% HG2 LYS+ 32 - HB VAL 125 32.99 +/- 4.31 0.032% * 1.7012% (0.04 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 19 structures by 4.04 A, eliminated. Peak unassigned. Peak 2026 (0.84, 1.97, 32.87 ppm): 45 chemical-shift based assignments, quality = 0.436, support = 1.37, residual support = 6.37: O QG2 VAL 13 - HB VAL 13 2.12 +/- 0.01 50.170% * 65.8883% (0.62 1.93 9.01) = 70.668% kept O QG1 VAL 13 - HB VAL 13 2.13 +/- 0.01 49.271% * 27.8451% (0.50 1.00 9.01) = 29.330% HG2 LYS+ 117 - HB3 MET 118 5.32 +/- 0.52 0.250% * 0.1981% (0.18 0.02 2.26) = 0.001% QG2 ILE 100 - HB2 LYS+ 108 9.18 +/- 2.72 0.208% * 0.0510% (0.05 0.02 0.02) = 0.000% QD1 LEU 90 - HB VAL 13 8.23 +/- 1.80 0.042% * 0.2147% (0.19 0.02 0.02) = 0.000% QD2 LEU 90 - HB VAL 13 8.45 +/- 1.60 0.026% * 0.1548% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 LYS+ 108 19.96 +/- 5.63 0.008% * 0.1771% (0.16 0.02 0.02) = 0.000% QD2 LEU 17 - HB VAL 13 9.81 +/- 1.01 0.007% * 0.2147% (0.19 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 LYS+ 55 9.97 +/- 0.76 0.005% * 0.2429% (0.22 0.02 0.02) = 0.000% QG1 VAL 94 - HB VAL 13 11.59 +/- 0.58 0.002% * 0.3659% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 GLU- 75 13.95 +/- 2.87 0.002% * 0.0562% (0.05 0.02 0.02) = 0.000% QG2 ILE 100 - HB2 GLU- 75 9.52 +/- 0.68 0.007% * 0.0162% (0.01 0.02 0.02) = 0.000% QD1 ILE 29 - HB VAL 13 18.25 +/- 0.95 0.000% * 0.5569% (0.50 0.02 0.02) = 0.000% QG2 ILE 100 - HB3 LYS+ 55 14.65 +/- 0.68 0.000% * 0.0843% (0.08 0.02 0.02) = 0.000% QG1 VAL 94 - HB3 LYS+ 55 18.53 +/- 0.73 0.000% * 0.1596% (0.14 0.02 0.02) = 0.000% QD1 ILE 29 - HB2 LYS+ 108 20.37 +/- 2.38 0.000% * 0.1470% (0.13 0.02 0.02) = 0.000% QG2 ILE 100 - HB3 MET 118 17.81 +/- 2.20 0.000% * 0.0571% (0.05 0.02 0.02) = 0.000% T QD1 ILE 29 - HB2 GLU- 75 17.32 +/- 0.98 0.000% * 0.0466% (0.04 0.02 0.02) = 0.000% QG1 VAL 94 - HB2 GLU- 75 17.74 +/- 0.85 0.000% * 0.0306% (0.03 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 LYS+ 55 26.77 +/- 1.10 0.000% * 0.2974% (0.27 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 MET 118 25.18 +/- 2.31 0.000% * 0.1644% (0.15 0.02 0.02) = 0.000% T QG1 VAL 94 - HB2 LYS+ 108 23.78 +/- 2.38 0.000% * 0.0966% (0.09 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LYS+ 55 22.97 +/- 0.77 0.000% * 0.0936% (0.08 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 LYS+ 55 27.57 +/- 1.15 0.000% * 0.2429% (0.22 0.02 0.02) = 0.000% QD2 LEU 17 - HB2 GLU- 75 18.19 +/- 0.91 0.000% * 0.0180% (0.02 0.02 0.02) = 0.000% T QG1 VAL 94 - HB3 MET 118 25.20 +/- 2.27 0.000% * 0.1080% (0.10 0.02 0.02) = 0.000% QG2 ILE 100 - HB VAL 13 27.10 +/- 0.77 0.000% * 0.1934% (0.18 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 MET 118 24.24 +/- 2.89 0.000% * 0.0634% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 55 33.88 +/- 4.18 0.000% * 0.2928% (0.27 0.02 0.02) = 0.000% QD1 LEU 90 - HB3 MET 118 28.36 +/- 3.32 0.000% * 0.0634% (0.06 0.02 0.02) = 0.000% QD2 LEU 17 - HB2 LYS+ 108 26.57 +/- 2.17 0.000% * 0.0566% (0.05 0.02 0.02) = 0.000% QD1 LEU 90 - HB3 LYS+ 55 28.60 +/- 1.37 0.000% * 0.0936% (0.08 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 MET 118 27.54 +/- 3.46 0.000% * 0.0457% (0.04 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 55 27.69 +/- 1.44 0.000% * 0.0675% (0.06 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 MET 118 34.06 +/- 2.99 0.000% * 0.2012% (0.18 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 GLU- 75 22.95 +/- 1.95 0.000% * 0.0180% (0.02 0.02 0.02) = 0.000% QD2 LEU 90 - HB2 GLU- 75 21.95 +/- 2.11 0.000% * 0.0130% (0.01 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 MET 118 33.27 +/- 2.96 0.000% * 0.1644% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB VAL 13 42.88 +/- 4.29 0.000% * 0.6712% (0.61 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 GLU- 75 27.87 +/- 1.01 0.000% * 0.0570% (0.05 0.02 0.02) = 0.000% T QG1 VAL 13 - HB2 GLU- 75 27.29 +/- 1.18 0.000% * 0.0466% (0.04 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 LYS+ 108 34.85 +/- 2.52 0.000% * 0.1799% (0.16 0.02 0.02) = 0.000% QG1 VAL 13 - HB2 LYS+ 108 34.69 +/- 2.44 0.000% * 0.1470% (0.13 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 LYS+ 108 31.47 +/- 2.46 0.000% * 0.0566% (0.05 0.02 0.02) = 0.000% QD2 LEU 90 - HB2 LYS+ 108 30.46 +/- 2.50 0.000% * 0.0409% (0.04 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2028 (7.81, 2.13, 32.54 ppm): 15 chemical-shift based assignments, quality = 0.0659, support = 3.03, residual support = 22.3: O HN VAL 87 - HB VAL 87 3.31 +/- 0.50 99.022% * 86.8651% (0.07 3.03 22.34) = 99.985% kept HN ALA 93 - HB VAL 87 9.36 +/- 2.08 0.890% * 1.3697% (0.16 0.02 0.02) = 0.014% HN LYS+ 63 - HB3 GLU- 75 13.31 +/- 0.63 0.034% * 0.9383% (0.11 0.02 0.02) = 0.000% HN ALA 93 - HB3 PRO 35 15.33 +/- 0.37 0.013% * 0.6603% (0.08 0.02 0.02) = 0.000% HN THR 46 - HB3 GLU- 75 16.85 +/- 0.94 0.008% * 0.7785% (0.09 0.02 0.02) = 0.000% HN VAL 87 - HB3 GLU- 75 17.74 +/- 1.00 0.006% * 0.8566% (0.10 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 GLU- 75 21.88 +/- 0.61 0.002% * 2.2621% (0.26 0.02 0.02) = 0.000% HN THR 46 - HB3 PRO 35 15.47 +/- 0.77 0.012% * 0.2512% (0.03 0.02 0.02) = 0.000% HN VAL 87 - HB3 PRO 35 17.25 +/- 1.65 0.007% * 0.2763% (0.03 0.02 0.02) = 0.000% HN THR 46 - HB VAL 87 19.97 +/- 1.43 0.003% * 0.5210% (0.06 0.02 0.02) = 0.000% HN ALA 93 - HB3 GLU- 75 25.69 +/- 0.78 0.001% * 2.0468% (0.24 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 87 27.25 +/- 1.54 0.000% * 1.5138% (0.17 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 PRO 35 22.14 +/- 1.19 0.001% * 0.3027% (0.03 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 87 26.20 +/- 1.40 0.001% * 0.6279% (0.07 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 35 27.27 +/- 0.90 0.000% * 0.7298% (0.08 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2029 (7.82, 1.95, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.841, support = 3.1, residual support = 10.8: O HN LYS+ 55 - HB3 LYS+ 55 3.73 +/- 0.23 99.471% * 97.5720% (0.84 3.10 10.80) = 99.999% kept HN ALA 93 - HB VAL 13 10.02 +/- 1.07 0.362% * 0.1056% (0.14 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 PRO 116 15.76 +/- 5.17 0.083% * 0.1935% (0.26 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 GLU- 75 13.32 +/- 1.04 0.057% * 0.1165% (0.16 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 LYS+ 55 18.72 +/- 0.84 0.007% * 0.5364% (0.72 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 GLU- 75 22.93 +/- 1.03 0.002% * 0.1368% (0.18 0.02 0.02) = 0.000% HN ALA 93 - HB3 LYS+ 55 29.76 +/- 1.01 0.000% * 0.3974% (0.53 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 13 19.20 +/- 1.48 0.006% * 0.0252% (0.03 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 PRO 116 28.68 +/- 4.25 0.001% * 0.2271% (0.30 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 75 18.56 +/- 0.84 0.007% * 0.0206% (0.03 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 75 26.65 +/- 0.92 0.001% * 0.0863% (0.12 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 13 29.98 +/- 1.14 0.000% * 0.1673% (0.22 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 13 31.62 +/- 1.42 0.000% * 0.1425% (0.19 0.02 0.02) = 0.000% HN VAL 87 - HB3 LYS+ 55 30.34 +/- 1.35 0.000% * 0.0950% (0.13 0.02 0.02) = 0.000% HN VAL 87 - HB2 PRO 116 28.23 +/- 4.04 0.001% * 0.0343% (0.05 0.02 0.02) = 0.000% HN ALA 93 - HB2 PRO 116 35.99 +/- 4.02 0.000% * 0.1434% (0.19 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 2030 (7.84, 1.79, 32.50 ppm): 3 chemical-shift based assignments, quality = 0.737, support = 3.44, residual support = 19.2: O HN LYS+ 63 - HB3 LYS+ 63 2.68 +/- 0.38 99.998% * 99.7410% (0.74 3.44 19.19) = 100.000% kept HN LYS+ 55 - HB3 LYS+ 63 17.92 +/- 0.96 0.001% * 0.1374% (0.17 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 63 20.20 +/- 1.06 0.001% * 0.1216% (0.15 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2031 (4.16, 2.13, 32.58 ppm): 32 chemical-shift based assignments, quality = 0.198, support = 2.29, residual support = 22.3: O T HA VAL 87 - HB VAL 87 2.47 +/- 0.11 97.784% * 87.9933% (0.20 2.29 22.34) = 99.988% kept T HA VAL 73 - HB3 GLU- 75 5.15 +/- 0.20 1.256% * 0.5279% (0.14 0.02 0.02) = 0.008% HB2 SER 88 - HB VAL 87 5.84 +/- 0.81 0.904% * 0.3945% (0.10 0.02 14.58) = 0.004% T HA LYS+ 110 - HB3 GLU- 75 9.93 +/- 0.65 0.028% * 0.1633% (0.04 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 GLU- 75 12.47 +/- 0.29 0.006% * 0.2076% (0.05 0.02 0.02) = 0.000% T HA VAL 105 - HB3 GLU- 75 18.03 +/- 2.15 0.001% * 0.9325% (0.24 0.02 0.02) = 0.000% HA2 GLY 71 - HB VAL 87 14.25 +/- 2.10 0.004% * 0.2136% (0.06 0.02 0.02) = 0.000% HB THR 106 - HB3 GLU- 75 18.48 +/- 2.21 0.001% * 0.9325% (0.24 0.02 0.02) = 0.000% T HA VAL 73 - HB VAL 87 16.69 +/- 1.76 0.001% * 0.5433% (0.14 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 75 19.41 +/- 1.33 0.000% * 0.9098% (0.23 0.02 0.02) = 0.000% HB2 SER 88 - HB3 PRO 35 16.00 +/- 1.84 0.002% * 0.1966% (0.05 0.02 0.02) = 0.000% T HA VAL 87 - HB3 GLU- 75 20.16 +/- 1.19 0.000% * 0.7467% (0.19 0.02 0.02) = 0.000% T HA VAL 87 - HB3 PRO 35 18.48 +/- 1.67 0.001% * 0.3828% (0.10 0.02 0.02) = 0.000% HA VAL 73 - HB2 MET 118 15.31 +/- 1.93 0.003% * 0.0621% (0.02 0.02 0.02) = 0.000% HB2 SER 88 - HB3 GLU- 75 21.32 +/- 2.00 0.000% * 0.3834% (0.10 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 MET 118 16.72 +/- 3.44 0.005% * 0.0192% (0.00 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 PRO 35 22.34 +/- 0.87 0.000% * 0.4665% (0.12 0.02 0.02) = 0.000% T HB3 SER 49 - HB VAL 87 26.86 +/- 1.56 0.000% * 0.9362% (0.24 0.02 0.02) = 0.000% HB THR 106 - HB2 MET 118 24.02 +/- 4.97 0.000% * 0.1097% (0.03 0.02 0.02) = 0.000% T HA LYS+ 110 - HB VAL 87 24.68 +/- 2.56 0.000% * 0.1680% (0.04 0.02 0.02) = 0.000% T HA VAL 73 - HB3 PRO 35 25.73 +/- 1.22 0.000% * 0.2707% (0.07 0.02 0.02) = 0.000% T HA VAL 105 - HB VAL 87 32.53 +/- 2.30 0.000% * 0.9596% (0.25 0.02 0.02) = 0.000% HA VAL 105 - HB2 MET 118 25.10 +/- 4.39 0.000% * 0.1097% (0.03 0.02 0.02) = 0.000% HB THR 106 - HB VAL 87 34.24 +/- 2.36 0.000% * 0.9596% (0.25 0.02 0.02) = 0.000% HB3 SER 49 - HB2 MET 118 27.24 +/- 3.68 0.000% * 0.1070% (0.03 0.02 0.02) = 0.000% HA2 GLY 71 - HB2 MET 118 21.56 +/- 2.62 0.000% * 0.0244% (0.01 0.02 0.02) = 0.000% HA VAL 87 - HB2 MET 118 27.41 +/- 3.03 0.000% * 0.0879% (0.02 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 PRO 35 28.13 +/- 1.29 0.000% * 0.1064% (0.03 0.02 0.02) = 0.000% T HA VAL 105 - HB3 PRO 35 37.45 +/- 1.97 0.000% * 0.4781% (0.12 0.02 0.02) = 0.000% HB2 SER 88 - HB2 MET 118 28.19 +/- 3.99 0.000% * 0.0451% (0.01 0.02 0.02) = 0.000% HB THR 106 - HB3 PRO 35 39.88 +/- 2.30 0.000% * 0.4781% (0.12 0.02 0.02) = 0.000% T HA LYS+ 110 - HB3 PRO 35 33.64 +/- 1.93 0.000% * 0.0837% (0.02 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2032 (4.09, 1.79, 32.47 ppm): 6 chemical-shift based assignments, quality = 0.703, support = 3.0, residual support = 19.2: O T HA LYS+ 63 - HB3 LYS+ 63 2.97 +/- 0.05 99.923% * 97.5249% (0.70 3.00 19.19) = 100.000% kept HB3 SER 49 - HB3 LYS+ 63 11.56 +/- 0.76 0.032% * 0.5684% (0.61 0.02 0.02) = 0.000% HB2 SER 49 - HB3 LYS+ 63 11.45 +/- 0.97 0.036% * 0.1422% (0.15 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 63 14.14 +/- 0.68 0.009% * 0.3338% (0.36 0.02 0.02) = 0.000% HA THR 24 - HB3 LYS+ 63 23.78 +/- 1.26 0.000% * 0.8102% (0.88 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 63 24.60 +/- 0.55 0.000% * 0.6205% (0.67 0.02 0.02) = 0.000% Distance limit 4.15 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 = 3.87, residual support = 28.4: O HD2 PRO 112 - HB2 PRO 112 3.90 +/- 0.08 99.879% * 99.9063% (0.64 3.87 28.41) = 100.000% kept HD2 PRO 112 - HB2 PRO 104 16.85 +/- 3.21 0.121% * 0.0937% (0.12 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 2034 (2.52, 2.11, 32.58 ppm): 1 diagonal assignment: HB3 PRO 35 - HB3 PRO 35 (0.03) kept Peak 2035 (2.51, 2.01, 32.43 ppm): 9 chemical-shift based assignments, quality = 0.0459, support = 1.13, residual support = 5.24: HG2 PRO 112 - HB3 GLU- 75 2.90 +/- 0.32 99.886% * 82.7152% (0.05 1.13 5.24) = 99.998% kept HB3 PRO 59 - HB3 GLU- 75 13.36 +/- 2.19 0.016% * 4.1804% (0.13 0.02 0.02) = 0.001% HB2 ASP- 115 - HB3 GLU- 75 11.24 +/- 1.43 0.046% * 0.9495% (0.03 0.02 0.02) = 0.001% HB VAL 40 - HB3 GLU- 75 11.58 +/- 0.91 0.033% * 1.0634% (0.03 0.02 0.02) = 0.000% HG3 MET 118 - HB3 GLU- 75 13.44 +/- 1.30 0.014% * 1.4548% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 75 16.88 +/- 0.81 0.003% * 3.9059% (0.12 0.02 0.02) = 0.000% HB2 ASP- 36 - HB3 GLU- 75 23.04 +/- 1.29 0.000% * 2.9295% (0.09 0.02 0.02) = 0.000% HG3 PRO 35 - HB3 GLU- 75 24.57 +/- 1.09 0.000% * 1.4548% (0.05 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 75 25.01 +/- 1.25 0.000% * 1.3464% (0.04 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2039 (2.29, 2.29, 32.33 ppm): 6 diagonal assignments: HB2 PRO 86 - HB2 PRO 86 (0.66) kept HB3 PRO 116 - HB3 PRO 116 (0.64) HB3 PRO 112 - HB3 PRO 112 (0.31) HB3 PRO 86 - HB3 PRO 86 (0.14) HB VAL 80 - HB VAL 80 (0.05) HB3 LYS+ 117 - HB3 LYS+ 117 (0.03) Peak 2041 (2.28, 1.89, 32.29 ppm): 28 chemical-shift based assignments, quality = 0.663, support = 2.0, residual support = 28.4: O HB3 PRO 112 - HB2 PRO 112 1.75 +/- 0.00 91.003% * 90.6154% (0.66 2.00 28.41) = 99.902% kept O HG2 PRO 112 - HB2 PRO 112 2.65 +/- 0.23 8.775% * 0.8992% (0.66 0.02 28.41) = 0.096% HG3 GLU- 75 - HB2 PRO 112 5.73 +/- 1.18 0.189% * 0.8126% (0.60 0.02 5.24) = 0.002% HB3 PRO 116 - HB2 PRO 112 11.26 +/- 2.50 0.011% * 0.2892% (0.21 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 PRO 104 10.88 +/- 1.81 0.015% * 0.0778% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 PRO 112 12.26 +/- 1.58 0.001% * 0.8126% (0.60 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 PRO 112 13.13 +/- 2.01 0.001% * 0.3616% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 PRO 112 16.22 +/- 1.45 0.000% * 0.8402% (0.62 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 PRO 112 16.41 +/- 2.25 0.000% * 0.3516% (0.26 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 PRO 112 13.79 +/- 1.60 0.001% * 0.1549% (0.11 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 PRO 104 13.09 +/- 1.76 0.001% * 0.0929% (0.07 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 PRO 104 13.50 +/- 2.02 0.001% * 0.0800% (0.06 0.02 0.02) = 0.000% T HA1 GLY 58 - HB2 PRO 104 13.36 +/- 1.14 0.001% * 0.1011% (0.07 0.02 0.02) = 0.000% HB VAL 80 - HB2 PRO 112 18.51 +/- 1.17 0.000% * 0.7502% (0.55 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 104 19.55 +/- 3.15 0.000% * 0.1989% (0.15 0.02 0.02) = 0.000% HG3 GLU- 75 - HB2 PRO 104 18.38 +/- 3.05 0.000% * 0.1797% (0.13 0.02 0.02) = 0.000% HB3 PRO 112 - HB2 PRO 104 20.25 +/- 3.19 0.000% * 0.2004% (0.15 0.02 0.02) = 0.000% HB2 PRO 86 - HB2 PRO 112 20.04 +/- 1.89 0.000% * 0.4560% (0.33 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 PRO 112 20.29 +/- 1.34 0.000% * 0.4571% (0.33 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 PRO 104 14.27 +/- 2.24 0.001% * 0.0343% (0.03 0.02 0.02) = 0.000% HB3 PRO 116 - HB2 PRO 104 20.61 +/- 4.39 0.000% * 0.0640% (0.05 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 PRO 112 22.65 +/- 1.76 0.000% * 0.4200% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 PRO 104 23.91 +/- 4.56 0.000% * 0.1797% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 PRO 104 21.47 +/- 1.98 0.000% * 0.1858% (0.14 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 PRO 112 28.38 +/- 1.28 0.000% * 0.9155% (0.67 0.02 0.02) = 0.000% HB VAL 80 - HB2 PRO 104 30.41 +/- 1.97 0.000% * 0.1659% (0.12 0.02 0.02) = 0.000% HB2 PRO 86 - HB2 PRO 104 31.50 +/- 2.77 0.000% * 0.1009% (0.07 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 PRO 104 36.84 +/- 2.12 0.000% * 0.2025% (0.15 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2044 (2.08, 2.49, 32.54 ppm): 1 diagonal assignment: HB3 PRO 35 - HB3 PRO 35 (0.02) kept Peak 2048 (1.97, 2.29, 32.33 ppm): 60 chemical-shift based assignments, quality = 0.141, support = 2.02, residual support = 14.9: O HG2 PRO 112 - HB3 PRO 112 2.46 +/- 0.24 49.364% * 40.0862% (0.27 3.87 28.41) = 52.269% kept O HG3 PRO 116 - HB3 PRO 116 2.63 +/- 0.32 38.029% * 47.4113% (0.55 2.25 19.84) = 47.625% HB VAL 73 - HB3 PRO 112 4.34 +/- 1.10 7.534% * 0.4561% (0.59 0.02 2.55) = 0.091% T HB2 GLU- 75 - HB3 PRO 112 4.33 +/- 0.98 3.321% * 0.1036% (0.14 0.02 5.24) = 0.009% HG3 PRO 116 - HB3 PRO 112 12.33 +/- 3.03 0.463% * 0.3379% (0.44 0.02 0.02) = 0.004% HG3 PRO 116 - HB3 LYS+ 117 5.64 +/- 1.24 1.015% * 0.0413% (0.05 0.02 0.02) = 0.001% T HB2 GLU- 75 - HB3 PRO 116 11.30 +/- 3.42 0.124% * 0.1292% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 116 12.58 +/- 2.90 0.011% * 0.2587% (0.34 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 112 11.20 +/- 1.04 0.007% * 0.4036% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 LYS+ 117 18.82 +/- 5.18 0.086% * 0.0277% (0.04 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 116 14.65 +/- 3.12 0.004% * 0.5689% (0.74 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 PRO 112 12.89 +/- 2.13 0.006% * 0.2265% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 PRO 116 16.67 +/- 5.04 0.004% * 0.2825% (0.37 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 116 16.73 +/- 2.71 0.001% * 0.5034% (0.66 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 LYS+ 117 18.57 +/- 3.86 0.011% * 0.0493% (0.06 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 86 15.55 +/- 2.41 0.001% * 0.3245% (0.42 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 116 21.26 +/- 4.78 0.001% * 0.5490% (0.72 0.02 0.02) = 0.000% HB VAL 73 - HB2 PRO 86 16.91 +/- 2.25 0.001% * 0.5324% (0.69 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 112 20.61 +/- 3.69 0.001% * 0.4402% (0.57 0.02 0.02) = 0.000% HG3 PRO 31 - HB2 PRO 86 14.56 +/- 1.59 0.001% * 0.2233% (0.29 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 86 15.37 +/- 1.51 0.001% * 0.1361% (0.18 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 86 16.69 +/- 1.88 0.001% * 0.1476% (0.19 0.02 0.02) = 0.000% HB VAL 13 - HB2 PRO 86 20.30 +/- 2.48 0.000% * 0.4151% (0.54 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 86 18.10 +/- 1.75 0.000% * 0.2421% (0.32 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LYS+ 117 13.80 +/- 1.87 0.002% * 0.0253% (0.03 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB3 LYS+ 117 12.92 +/- 2.32 0.005% * 0.0127% (0.02 0.02 0.02) = 0.000% HB VAL 73 - HB3 LYS+ 117 15.97 +/- 2.11 0.001% * 0.0558% (0.07 0.02 0.02) = 0.000% HB VAL 73 - HB VAL 80 17.83 +/- 1.24 0.000% * 0.1299% (0.17 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 86 21.47 +/- 2.63 0.000% * 0.2530% (0.33 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB2 PRO 86 18.59 +/- 1.50 0.000% * 0.1209% (0.16 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB3 PRO 86 17.22 +/- 1.59 0.001% * 0.0737% (0.10 0.02 0.02) = 0.000% HB3 GLU- 109 - HB2 PRO 86 24.98 +/- 3.79 0.000% * 0.4712% (0.61 0.02 0.02) = 0.000% HG2 PRO 112 - HB VAL 80 17.21 +/- 1.03 0.000% * 0.0590% (0.08 0.02 0.02) = 0.000% HG3 PRO 31 - HB VAL 80 16.88 +/- 1.26 0.001% * 0.0545% (0.07 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB VAL 80 15.72 +/- 1.20 0.001% * 0.0295% (0.04 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 86 23.84 +/- 3.87 0.000% * 0.2872% (0.37 0.02 0.02) = 0.000% HB VAL 13 - HB VAL 80 20.12 +/- 1.64 0.000% * 0.1012% (0.13 0.02 0.02) = 0.000% HG3 PRO 116 - HB VAL 80 23.99 +/- 4.27 0.000% * 0.0962% (0.13 0.02 0.02) = 0.000% HG3 PRO 116 - HB2 PRO 86 28.97 +/- 3.76 0.000% * 0.3944% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB2 PRO 86 26.81 +/- 3.38 0.000% * 0.2644% (0.34 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 PRO 86 27.59 +/- 3.79 0.000% * 0.2404% (0.31 0.02 0.02) = 0.000% HG3 PRO 104 - HB2 PRO 86 30.42 +/- 3.09 0.000% * 0.5138% (0.67 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 PRO 86 25.67 +/- 3.40 0.000% * 0.1612% (0.21 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 86 29.59 +/- 3.06 0.000% * 0.3132% (0.41 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 LYS+ 117 24.64 +/- 4.82 0.000% * 0.0538% (0.07 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 112 26.83 +/- 1.38 0.000% * 0.1913% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 116 29.52 +/- 4.41 0.000% * 0.2178% (0.28 0.02 0.02) = 0.000% HB3 GLU- 109 - HB VAL 80 26.47 +/- 2.04 0.000% * 0.1149% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 112 28.28 +/- 0.99 0.000% * 0.1746% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 PRO 86 29.73 +/- 2.09 0.000% * 0.2039% (0.27 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 116 32.27 +/- 3.54 0.000% * 0.2386% (0.31 0.02 0.02) = 0.000% HG3 PRO 104 - HB VAL 80 29.27 +/- 2.19 0.000% * 0.1253% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 29.54 +/- 1.95 0.000% * 0.1243% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB VAL 80 27.84 +/- 2.28 0.000% * 0.0645% (0.08 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 112 36.31 +/- 1.14 0.000% * 0.3556% (0.46 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 116 40.98 +/- 4.14 0.000% * 0.4435% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB VAL 80 28.40 +/- 1.28 0.000% * 0.0497% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 LYS+ 117 33.06 +/- 4.09 0.000% * 0.0213% (0.03 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 LYS+ 117 34.55 +/- 2.70 0.000% * 0.0234% (0.03 0.02 0.02) = 0.000% HB VAL 13 - HB3 LYS+ 117 42.49 +/- 3.22 0.000% * 0.0435% (0.06 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2049 (1.96, 1.95, 32.51 ppm): 3 diagonal assignments: HB3 LYS+ 55 - HB3 LYS+ 55 (0.52) kept HB2 GLU- 75 - HB2 GLU- 75 (0.16) HB2 PRO 116 - HB2 PRO 116 (0.15) 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): 30 chemical-shift based assignments, quality = 0.501, support = 0.0145, residual support = 1.03: HG3 ARG+ 53 - HB3 LYS+ 55 7.25 +/- 0.48 57.879% * 5.8317% (0.69 0.02 1.42) = 72.551% kept T HG3 LYS+ 63 - HB2 PRO 116 13.83 +/- 5.36 9.453% * 5.5709% (0.66 0.02 0.02) = 11.319% HB3 LYS+ 63 - HB2 PRO 116 14.17 +/- 4.97 4.862% * 5.4364% (0.64 0.02 0.02) = 5.682% HB3 LYS+ 108 - HB2 PRO 116 17.50 +/- 4.65 2.343% * 5.4364% (0.64 0.02 0.02) = 2.738% HB3 LYS+ 108 - HB2 GLU- 75 13.44 +/- 2.08 2.769% * 2.3872% (0.28 0.02 0.02) = 1.421% T HG3 LYS+ 63 - HB2 GLU- 75 13.63 +/- 1.96 2.585% * 2.4462% (0.29 0.02 0.02) = 1.359% HB3 LYS+ 63 - HB2 GLU- 75 13.08 +/- 1.12 1.930% * 2.3872% (0.28 0.02 0.02) = 0.990% HD3 LYS+ 72 - HB2 GLU- 75 11.31 +/- 1.06 4.846% * 0.6448% (0.08 0.02 0.02) = 0.672% HB3 ARG+ 84 - HB2 GLU- 75 13.09 +/- 1.21 2.102% * 1.4641% (0.17 0.02 0.02) = 0.662% HG3 LYS+ 108 - HB2 GLU- 75 13.81 +/- 3.18 5.305% * 0.3990% (0.05 0.02 0.02) = 0.455% HB2 GLU- 109 - HB2 GLU- 75 12.98 +/- 1.10 1.988% * 0.8821% (0.10 0.02 0.02) = 0.377% HB2 GLU- 109 - HB2 PRO 116 17.57 +/- 3.03 0.768% * 2.0088% (0.24 0.02 0.02) = 0.332% HG3 LYS+ 108 - HB2 PRO 116 17.46 +/- 5.05 1.617% * 0.9087% (0.11 0.02 0.02) = 0.316% HB3 LYS+ 63 - HB3 LYS+ 55 19.65 +/- 0.97 0.154% * 6.4450% (0.76 0.02 0.02) = 0.214% HB3 ARG+ 84 - HB2 PRO 116 22.21 +/- 4.04 0.210% * 3.3342% (0.39 0.02 0.02) = 0.150% T HG2 PRO 31 - HB3 LYS+ 55 21.16 +/- 1.15 0.103% * 6.7379% (0.80 0.02 0.02) = 0.150% HD3 LYS+ 72 - HB2 PRO 116 20.47 +/- 3.62 0.405% * 1.4685% (0.17 0.02 0.02) = 0.128% T HG3 LYS+ 63 - HB3 LYS+ 55 21.81 +/- 1.11 0.084% * 6.6045% (0.78 0.02 0.02) = 0.120% HG3 ARG+ 53 - HB2 GLU- 75 19.21 +/- 1.08 0.184% * 2.1600% (0.26 0.02 0.02) = 0.085% HB3 LYS+ 108 - HB3 LYS+ 55 24.47 +/- 2.94 0.058% * 6.4450% (0.76 0.02 0.02) = 0.080% HB3 GLU- 18 - HB3 LYS+ 55 23.53 +/- 1.04 0.053% * 3.9528% (0.47 0.02 0.02) = 0.045% HG3 ARG+ 53 - HB2 PRO 116 25.61 +/- 4.15 0.042% * 4.9190% (0.58 0.02 0.02) = 0.044% HB2 GLU- 109 - HB3 LYS+ 55 24.42 +/- 3.12 0.052% * 2.3816% (0.28 0.02 0.02) = 0.027% T HG2 PRO 31 - HB2 GLU- 75 24.57 +/- 1.03 0.041% * 2.4956% (0.30 0.02 0.02) = 0.022% HG3 LYS+ 108 - HB3 LYS+ 55 24.70 +/- 3.62 0.077% * 1.0773% (0.13 0.02 0.02) = 0.018% HB3 GLU- 18 - HB2 GLU- 75 23.68 +/- 0.99 0.050% * 1.4641% (0.17 0.02 0.02) = 0.016% T HG2 PRO 31 - HB2 PRO 116 33.56 +/- 4.07 0.008% * 5.6834% (0.67 0.02 0.02) = 0.010% HB3 ARG+ 84 - HB3 LYS+ 55 31.39 +/- 1.84 0.010% * 3.9528% (0.47 0.02 0.02) = 0.008% HB3 GLU- 18 - HB2 PRO 116 32.27 +/- 4.28 0.010% * 3.3342% (0.39 0.02 0.02) = 0.007% HD3 LYS+ 72 - HB3 LYS+ 55 31.82 +/- 0.95 0.008% * 1.7409% (0.21 0.02 0.02) = 0.003% Distance limit 3.74 A violated in 20 structures by 3.51 A, eliminated. Peak unassigned. Peak 2055 (1.56, 1.96, 32.49 ppm): Eliminated by volume filter. No tentative assignment possible. 27 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG13 ILE 29 - HB3 LYS+ 55 12.80 +/- 1.04 15.764% * 5.2403% (0.56 0.02 0.02) = 20.878% HG12 ILE 29 - HB3 LYS+ 55 13.21 +/- 0.97 12.992% * 5.5396% (0.59 0.02 0.02) = 18.189% QG2 THR 24 - HB3 LYS+ 55 13.60 +/- 1.69 13.815% * 4.8052% (0.52 0.02 0.02) = 16.777% HD3 LYS+ 60 - HB3 LYS+ 55 13.71 +/- 1.31 11.524% * 4.6271% (0.50 0.02 0.02) = 13.477% HD3 LYS+ 60 - HB2 GLU- 75 12.92 +/- 1.69 18.257% * 2.0287% (0.22 0.02 0.02) = 9.361% HD3 LYS+ 60 - HB2 PRO 116 17.85 +/- 4.17 4.869% * 3.7499% (0.40 0.02 0.02) = 4.614% QB ALA 42 - HB2 GLU- 75 15.54 +/- 1.02 4.759% * 2.4288% (0.26 0.02 0.02) = 2.921% QG2 THR 24 - HB2 GLU- 75 15.48 +/- 1.46 5.380% * 2.1068% (0.23 0.02 0.02) = 2.864% QB ALA 42 - HB2 PRO 116 19.91 +/- 4.21 2.355% * 4.4895% (0.48 0.02 0.02) = 2.672% QB ALA 42 - HB3 LYS+ 55 18.65 +/- 0.76 1.578% * 5.5396% (0.59 0.02 0.02) = 2.209% HD3 LYS+ 81 - HB2 GLU- 75 18.25 +/- 1.54 1.969% * 2.1782% (0.23 0.02 0.02) = 1.084% HD3 LYS+ 81 - HB2 PRO 116 23.78 +/- 4.83 0.851% * 4.0263% (0.43 0.02 0.02) = 0.866% HB ILE 19 - HB2 GLU- 75 18.66 +/- 1.08 1.564% * 1.7637% (0.19 0.02 0.02) = 0.697% HB ILE 19 - HB3 LYS+ 55 21.84 +/- 0.71 0.595% * 4.0226% (0.43 0.02 0.02) = 0.605% QG2 THR 24 - HB2 PRO 116 22.81 +/- 2.54 0.556% * 3.8943% (0.42 0.02 0.02) = 0.547% HG12 ILE 29 - HB2 GLU- 75 20.79 +/- 1.65 0.871% * 2.4288% (0.26 0.02 0.02) = 0.535% HG13 ILE 29 - HB2 GLU- 75 21.81 +/- 1.41 0.651% * 2.2976% (0.25 0.02 0.02) = 0.378% HG LEU 17 - HB2 GLU- 75 22.45 +/- 0.96 0.513% * 1.8562% (0.20 0.02 0.02) = 0.241% HB ILE 19 - HB2 PRO 116 27.12 +/- 4.30 0.265% * 3.2600% (0.35 0.02 0.02) = 0.218% HG12 ILE 29 - HB2 PRO 116 28.56 +/- 4.57 0.187% * 4.4895% (0.48 0.02 0.02) = 0.212% HG13 ILE 29 - HB2 PRO 116 29.53 +/- 4.35 0.141% * 4.2468% (0.46 0.02 0.02) = 0.152% HG LEU 17 - HB3 LYS+ 55 28.85 +/- 1.04 0.113% * 4.2336% (0.45 0.02 0.02) = 0.121% HB3 LEU 90 - HB2 GLU- 75 27.05 +/- 1.41 0.174% * 2.4073% (0.26 0.02 0.02) = 0.106% HG LEU 17 - HB2 PRO 116 30.60 +/- 4.35 0.118% * 3.4310% (0.37 0.02 0.02) = 0.102% HB3 LEU 90 - HB3 LYS+ 55 32.82 +/- 1.11 0.053% * 5.4906% (0.59 0.02 0.02) = 0.073% HB3 LEU 90 - HB2 PRO 116 35.53 +/- 4.75 0.048% * 4.4497% (0.48 0.02 0.02) = 0.054% HD3 LYS+ 81 - HB3 LYS+ 55 34.92 +/- 0.80 0.036% * 4.9681% (0.53 0.02 0.02) = 0.046% 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, 1.95, 32.55 ppm): 33 chemical-shift based assignments, quality = 0.733, support = 1.0, residual support = 10.8: O HG3 LYS+ 55 - HB3 LYS+ 55 2.79 +/- 0.25 97.297% * 76.7108% (0.73 1.00 10.80) = 99.980% kept HG3 LYS+ 113 - HB2 GLU- 75 8.03 +/- 2.11 1.261% * 0.5210% (0.25 0.02 0.02) = 0.009% HD3 LYS+ 113 - HB2 GLU- 75 8.71 +/- 1.92 1.063% * 0.4777% (0.23 0.02 0.02) = 0.007% HG3 LYS+ 113 - HB2 PRO 116 11.50 +/- 2.24 0.110% * 1.0702% (0.51 0.02 0.02) = 0.002% HD3 LYS+ 113 - HB2 PRO 116 10.80 +/- 1.99 0.111% * 0.9814% (0.47 0.02 0.02) = 0.001% HG2 PRO 59 - HB3 LYS+ 55 10.72 +/- 1.33 0.049% * 0.9000% (0.43 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB2 GLU- 75 11.64 +/- 1.49 0.036% * 0.3118% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 PRO 116 19.44 +/- 4.76 0.013% * 0.6405% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB3 LYS+ 55 13.51 +/- 0.94 0.009% * 0.9000% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 GLU- 75 12.58 +/- 1.47 0.018% * 0.2898% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 PRO 116 18.16 +/- 4.01 0.004% * 0.5952% (0.28 0.02 0.02) = 0.000% HG13 ILE 48 - HB3 LYS+ 55 15.56 +/- 0.75 0.004% * 0.5835% (0.28 0.02 0.02) = 0.000% HG2 PRO 59 - HB2 GLU- 75 15.55 +/- 1.78 0.005% * 0.2898% (0.14 0.02 0.02) = 0.000% QG2 THR 38 - HB2 GLU- 75 15.83 +/- 0.84 0.003% * 0.4209% (0.20 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 GLU- 75 14.74 +/- 1.86 0.006% * 0.1879% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 55 19.17 +/- 1.15 0.001% * 0.9685% (0.46 0.02 0.02) = 0.000% QG2 THR 38 - HB2 PRO 116 21.27 +/- 3.98 0.001% * 0.8646% (0.41 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 PRO 116 19.82 +/- 4.89 0.002% * 0.3859% (0.18 0.02 0.02) = 0.000% QG2 THR 38 - HB3 LYS+ 55 20.54 +/- 0.72 0.001% * 1.3074% (0.62 0.02 0.02) = 0.000% HG2 PRO 59 - HB2 PRO 116 21.44 +/- 3.64 0.001% * 0.5952% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 LYS+ 55 27.49 +/- 2.98 0.000% * 1.6183% (0.77 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 55 27.76 +/- 3.17 0.000% * 1.4839% (0.71 0.02 0.02) = 0.000% QB ALA 37 - HB2 GLU- 75 18.24 +/- 1.28 0.002% * 0.1090% (0.05 0.02 0.02) = 0.000% QB ALA 91 - HB2 GLU- 75 22.13 +/- 0.95 0.000% * 0.3783% (0.18 0.02 0.02) = 0.000% QB ALA 37 - HB2 PRO 116 22.99 +/- 4.08 0.001% * 0.2239% (0.11 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 55 26.95 +/- 0.88 0.000% * 1.1751% (0.56 0.02 0.02) = 0.000% HG LEU 90 - HB2 GLU- 75 27.04 +/- 2.17 0.000% * 0.5495% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 GLU- 75 26.52 +/- 1.55 0.000% * 0.4939% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 PRO 116 32.01 +/- 4.48 0.000% * 1.0146% (0.48 0.02 0.02) = 0.000% QB ALA 91 - HB2 PRO 116 29.94 +/- 3.23 0.000% * 0.7771% (0.37 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 55 33.78 +/- 1.84 0.000% * 1.7069% (0.82 0.02 0.02) = 0.000% HG LEU 90 - HB2 PRO 116 35.37 +/- 5.31 0.000% * 1.1288% (0.54 0.02 0.02) = 0.000% QB ALA 37 - HB3 LYS+ 55 26.61 +/- 0.71 0.000% * 0.3385% (0.16 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2058 (1.37, 1.95, 32.55 ppm): 27 chemical-shift based assignments, quality = 0.0836, support = 0.0116, residual support = 0.553: HG13 ILE 68 - HB2 GLU- 75 8.24 +/- 0.87 76.054% * 1.2730% (0.14 0.02 0.95) = 57.875% kept HG2 LYS+ 78 - HB2 PRO 116 16.84 +/- 4.86 4.666% * 4.5573% (0.52 0.02 0.02) = 12.710% HG2 LYS+ 78 - HB2 GLU- 75 11.95 +/- 0.38 9.142% * 2.1700% (0.25 0.02 0.02) = 11.859% QG2 THR 39 - HB2 PRO 116 18.49 +/- 4.13 1.547% * 3.6900% (0.42 0.02 0.02) = 3.413% QG2 THR 39 - HB2 GLU- 75 14.54 +/- 1.11 2.944% * 1.7570% (0.20 0.02 0.02) = 3.092% HG3 ARG+ 22 - HB3 LYS+ 55 18.52 +/- 1.72 0.701% * 5.7492% (0.65 0.02 0.02) = 2.410% HB3 LYS+ 20 - HB3 LYS+ 55 20.23 +/- 1.03 0.373% * 7.1163% (0.81 0.02 0.02) = 1.586% HG13 ILE 68 - HB2 PRO 116 18.83 +/- 3.00 0.919% * 2.6735% (0.30 0.02 0.02) = 1.469% HG3 LYS+ 81 - HB2 GLU- 75 18.25 +/- 0.95 0.744% * 1.9375% (0.22 0.02 0.02) = 0.861% QG2 THR 39 - HB3 LYS+ 55 22.22 +/- 1.37 0.250% * 5.2136% (0.59 0.02 0.02) = 0.780% HG3 ARG+ 22 - HB2 GLU- 75 18.48 +/- 1.23 0.665% * 1.9375% (0.22 0.02 0.02) = 0.771% HG3 LYS+ 81 - HB2 PRO 116 23.81 +/- 5.11 0.312% * 4.0690% (0.46 0.02 0.02) = 0.758% HG13 ILE 68 - HB3 LYS+ 55 21.89 +/- 0.80 0.244% * 3.7775% (0.43 0.02 0.02) = 0.551% HD3 LYS+ 20 - HB3 LYS+ 55 19.48 +/- 1.09 0.485% * 1.2574% (0.14 0.02 0.02) = 0.365% HB3 LYS+ 20 - HB2 GLU- 75 21.55 +/- 1.00 0.247% * 2.3982% (0.27 0.02 0.02) = 0.354% HB3 LEU 17 - HB2 GLU- 75 24.15 +/- 0.96 0.129% * 2.1700% (0.25 0.02 0.02) = 0.168% QB ALA 11 - HB3 LYS+ 55 30.27 +/- 1.43 0.035% * 7.1639% (0.81 0.02 0.02) = 0.150% HG3 ARG+ 22 - HB2 PRO 116 28.17 +/- 3.04 0.058% * 4.0690% (0.46 0.02 0.02) = 0.141% HB3 LEU 17 - HB3 LYS+ 55 30.13 +/- 0.80 0.034% * 6.4391% (0.73 0.02 0.02) = 0.132% HB3 LYS+ 20 - HB2 PRO 116 30.72 +/- 3.99 0.037% * 5.0366% (0.57 0.02 0.02) = 0.112% HG2 LYS+ 78 - HB3 LYS+ 55 31.22 +/- 0.77 0.028% * 6.4391% (0.73 0.02 0.02) = 0.108% QB ALA 11 - HB2 GLU- 75 28.13 +/- 1.31 0.053% * 2.4143% (0.27 0.02 0.02) = 0.076% HB3 LEU 17 - HB2 PRO 116 32.62 +/- 4.28 0.026% * 4.5573% (0.52 0.02 0.02) = 0.072% HD3 LYS+ 20 - HB2 GLU- 75 21.72 +/- 1.27 0.239% * 0.4238% (0.05 0.02 0.02) = 0.060% HG3 LYS+ 81 - HB3 LYS+ 55 34.15 +/- 1.33 0.017% * 5.7492% (0.65 0.02 0.02) = 0.057% QB ALA 11 - HB2 PRO 116 34.67 +/- 3.93 0.017% * 5.0703% (0.58 0.02 0.02) = 0.052% HD3 LYS+ 20 - HB2 PRO 116 31.10 +/- 3.70 0.033% * 0.8899% (0.10 0.02 0.02) = 0.017% Distance limit 5.23 A violated in 20 structures by 3.01 A, eliminated. Peak unassigned. Peak 2059 (1.15, 1.90, 32.60 ppm): Eliminated by volume filter. No tentative assignment possible. 21 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 LEU 74 - HB2 PRO 112 7.53 +/- 0.86 13.043% * 3.4366% (0.09 0.02 2.49) = 38.658% HD3 LYS+ 111 - HB2 PRO 112 8.49 +/- 0.57 6.097% * 4.7643% (0.12 0.02 0.02) = 25.052% HB2 LEU 74 - HB2 GLU- 75 5.66 +/- 0.42 63.833% * 0.3749% (0.01 0.02 0.97) = 20.638% HD3 LYS+ 111 - HB2 GLU- 75 7.74 +/- 0.94 14.165% * 0.5197% (0.01 0.02 0.02) = 6.349% QG2 THR 106 - HB2 PRO 116 16.62 +/- 4.05 0.615% * 4.4961% (0.12 0.02 0.02) = 2.386% QG2 THR 106 - HB2 PRO 112 15.08 +/- 2.13 0.265% * 7.5136% (0.19 0.02 0.02) = 1.720% HG3 PRO 59 - HB2 PRO 112 16.48 +/- 1.76 0.123% * 12.8934% (0.33 0.02 0.02) = 1.367% HB2 LEU 74 - HB2 PRO 116 16.04 +/- 3.46 0.650% * 2.0565% (0.05 0.02 0.02) = 1.153% HD3 LYS+ 111 - HB2 PRO 116 15.66 +/- 2.82 0.321% * 2.8510% (0.07 0.02 0.02) = 0.790% HG3 PRO 59 - HB2 PRO 116 20.13 +/- 3.71 0.057% * 7.7154% (0.20 0.02 0.02) = 0.380% HB2 LEU 43 - HB2 PRO 112 19.17 +/- 1.63 0.046% * 9.3625% (0.24 0.02 0.02) = 0.375% HG3 PRO 59 - HB2 GLU- 75 14.17 +/- 1.69 0.293% * 1.4064% (0.04 0.02 0.02) = 0.355% HB2 LEU 43 - HB2 PRO 116 23.15 +/- 4.96 0.056% * 5.6025% (0.14 0.02 0.02) = 0.273% QG2 THR 106 - HB2 GLU- 75 15.65 +/- 2.24 0.218% * 0.8196% (0.02 0.02 0.02) = 0.154% HB2 LEU 43 - HB2 GLU- 75 15.90 +/- 1.42 0.173% * 1.0213% (0.03 0.02 0.02) = 0.152% QB ALA 33 - HB2 PRO 112 25.02 +/- 0.81 0.008% * 14.2494% (0.36 0.02 0.02) = 0.103% QB ALA 33 - HB2 PRO 116 29.09 +/- 3.65 0.005% * 8.5268% (0.22 0.02 0.02) = 0.039% HG3 LYS+ 32 - HB2 PRO 112 28.42 +/- 1.20 0.004% * 6.3460% (0.16 0.02 0.02) = 0.022% QB ALA 33 - HB2 GLU- 75 22.59 +/- 0.88 0.016% * 1.5544% (0.04 0.02 0.02) = 0.021% HG3 LYS+ 32 - HB2 PRO 116 33.03 +/- 4.26 0.002% * 3.7974% (0.10 0.02 0.02) = 0.008% HG3 LYS+ 32 - HB2 GLU- 75 25.37 +/- 1.17 0.008% * 0.6922% (0.02 0.02 0.02) = 0.005% Peak unassigned. Peak 2060 (0.92, 2.13, 32.57 ppm): 60 chemical-shift based assignments, quality = 0.067, support = 2.92, residual support = 22.3: O QG2 VAL 87 - HB VAL 87 2.12 +/- 0.02 97.362% * 64.1331% (0.07 2.92 22.34) = 99.973% kept QD1 LEU 67 - HB3 GLU- 75 4.66 +/- 0.45 1.106% * 0.6660% (0.10 0.02 6.63) = 0.012% QG2 VAL 73 - HB3 GLU- 75 4.70 +/- 0.44 0.951% * 0.4504% (0.07 0.02 0.02) = 0.007% QD1 LEU 17 - HB VAL 87 7.92 +/- 1.41 0.143% * 1.2065% (0.18 0.02 0.02) = 0.003% HG12 ILE 68 - HB3 GLU- 75 6.98 +/- 0.49 0.085% * 1.5880% (0.24 0.02 0.95) = 0.002% HB2 ARG+ 84 - HB VAL 87 9.26 +/- 1.79 0.061% * 1.3187% (0.20 0.02 0.02) = 0.001% QD1 LEU 17 - HB3 PRO 35 7.99 +/- 0.88 0.048% * 0.5675% (0.09 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 PRO 35 8.49 +/- 0.97 0.032% * 0.7360% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 GLU- 75 10.98 +/- 1.52 0.010% * 1.6165% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 MET 118 6.80 +/- 0.83 0.129% * 0.0912% (0.01 0.02 2.26) = 0.000% QG2 VAL 80 - HB VAL 87 11.21 +/- 1.47 0.007% * 1.5647% (0.24 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 GLU- 75 9.46 +/- 0.69 0.014% * 0.4504% (0.07 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 GLU- 75 12.87 +/- 1.11 0.002% * 1.6057% (0.25 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 GLU- 75 10.66 +/- 0.58 0.006% * 0.5526% (0.08 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 87 12.23 +/- 1.24 0.003% * 0.6490% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 GLU- 75 13.65 +/- 1.00 0.002% * 1.3532% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 GLU- 75 14.66 +/- 2.57 0.002% * 0.7886% (0.12 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 GLU- 75 14.92 +/- 1.91 0.001% * 1.2972% (0.20 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 GLU- 75 12.36 +/- 0.72 0.003% * 0.6080% (0.09 0.02 0.02) = 0.000% QG2 VAL 40 - HB VAL 87 12.12 +/- 1.19 0.004% * 0.4389% (0.07 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 GLU- 75 14.19 +/- 1.25 0.001% * 1.1764% (0.18 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 87 16.15 +/- 1.89 0.001% * 1.5475% (0.24 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 PRO 35 11.55 +/- 0.69 0.004% * 0.2065% (0.03 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 87 13.87 +/- 1.00 0.001% * 0.3937% (0.06 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 GLU- 75 17.40 +/- 0.74 0.000% * 1.2381% (0.19 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 87 16.16 +/- 1.66 0.001% * 0.5385% (0.08 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 MET 118 12.25 +/- 2.04 0.006% * 0.0521% (0.01 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 MET 118 12.57 +/- 1.94 0.004% * 0.0771% (0.01 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 PRO 35 14.32 +/- 1.52 0.001% * 0.2065% (0.03 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 87 16.03 +/- 1.44 0.001% * 0.4389% (0.07 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 GLU- 75 15.94 +/- 0.75 0.001% * 0.4504% (0.07 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 PRO 35 15.10 +/- 0.91 0.001% * 0.2787% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 MET 118 18.06 +/- 3.34 0.001% * 0.1870% (0.03 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 GLU- 75 16.07 +/- 0.64 0.001% * 0.4040% (0.06 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 PRO 35 14.32 +/- 0.60 0.001% * 0.1852% (0.03 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 PRO 35 16.65 +/- 1.03 0.000% * 0.3053% (0.05 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 PRO 35 19.83 +/- 1.89 0.000% * 0.6203% (0.09 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 MET 118 17.44 +/- 2.93 0.001% * 0.1858% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 87 19.80 +/- 1.26 0.000% * 0.5925% (0.09 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 PRO 35 17.42 +/- 0.77 0.000% * 0.2533% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 87 24.52 +/- 2.50 0.000% * 1.5752% (0.24 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 MET 118 18.17 +/- 1.98 0.000% * 0.1837% (0.03 0.02 0.02) = 0.000% QG2 VAL 40 - HB2 MET 118 15.96 +/- 2.64 0.001% * 0.0521% (0.01 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 MET 118 17.71 +/- 3.05 0.001% * 0.0704% (0.01 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 87 25.61 +/- 2.38 0.000% * 1.1464% (0.18 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 87 26.18 +/- 2.41 0.000% * 1.2641% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB2 MET 118 19.72 +/- 3.06 0.000% * 0.1566% (0.02 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 MET 118 20.51 +/- 3.32 0.000% * 0.1361% (0.02 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 PRO 35 25.31 +/- 1.28 0.000% * 0.7279% (0.11 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 MET 118 21.29 +/- 3.56 0.000% * 0.1501% (0.02 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 MET 118 19.13 +/- 2.55 0.000% * 0.0639% (0.01 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 MET 118 23.33 +/- 2.83 0.000% * 0.1433% (0.02 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 PRO 35 23.68 +/- 1.02 0.000% * 0.2065% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 87 31.19 +/- 3.46 0.000% * 0.7684% (0.12 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 PRO 35 30.90 +/- 1.74 0.000% * 0.5946% (0.09 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 PRO 35 30.37 +/- 1.31 0.000% * 0.5392% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 PRO 35 33.99 +/- 2.64 0.000% * 0.7410% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 PRO 35 32.36 +/- 4.74 0.000% * 0.3615% (0.06 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 MET 118 22.71 +/- 2.36 0.000% * 0.0521% (0.01 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 MET 118 24.28 +/- 2.41 0.000% * 0.0467% (0.01 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2061 (0.72, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2062 (8.77, 2.05, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.143, support = 3.44, residual support = 39.7: O HN VAL 62 - HB VAL 62 3.20 +/- 0.47 99.492% * 92.9320% (0.14 3.44 39.73) = 99.994% kept HN SER 69 - HB3 GLU- 75 8.13 +/- 0.33 0.476% * 1.0905% (0.29 0.02 0.02) = 0.006% HN VAL 62 - HB3 GLU- 75 14.19 +/- 0.66 0.017% * 1.1631% (0.31 0.02 0.02) = 0.000% HN THR 95 - HB3 GLU- 75 19.53 +/- 0.72 0.003% * 1.4397% (0.38 0.02 0.02) = 0.000% HN PHE 34 - HB VAL 62 18.17 +/- 1.30 0.004% * 0.6977% (0.19 0.02 0.02) = 0.000% HN THR 95 - HB VAL 62 19.33 +/- 1.25 0.003% * 0.6688% (0.18 0.02 0.02) = 0.000% HN SER 69 - HB VAL 62 18.24 +/- 0.92 0.004% * 0.5066% (0.13 0.02 0.02) = 0.000% HN PHE 34 - HB3 GLU- 75 22.81 +/- 0.73 0.001% * 1.5017% (0.40 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2063 (8.60, 2.27, 32.03 ppm): 12 chemical-shift based assignments, quality = 0.64, support = 4.42, residual support = 29.1: O HN VAL 80 - HB VAL 80 2.67 +/- 0.57 97.361% * 97.3903% (0.64 4.42 29.08) = 99.994% kept HN THR 39 - HB VAL 80 6.52 +/- 1.14 0.772% * 0.4677% (0.68 0.02 0.02) = 0.004% HN VAL 73 - HB3 PRO 112 6.43 +/- 0.92 1.746% * 0.1046% (0.15 0.02 2.55) = 0.002% HN LYS+ 20 - HB VAL 80 12.32 +/- 1.24 0.034% * 0.6674% (0.97 0.02 0.02) = 0.000% HN LYS+ 20 - HB2 PRO 86 10.61 +/- 1.55 0.049% * 0.1895% (0.28 0.02 0.02) = 0.000% HN VAL 80 - HB2 PRO 86 14.55 +/- 1.80 0.017% * 0.1251% (0.18 0.02 0.02) = 0.000% HN VAL 73 - HB2 PRO 86 15.15 +/- 2.42 0.009% * 0.0941% (0.14 0.02 0.02) = 0.000% HN THR 39 - HB2 PRO 86 17.98 +/- 2.71 0.006% * 0.1328% (0.19 0.02 0.02) = 0.000% HN VAL 73 - HB VAL 80 17.96 +/- 0.92 0.002% * 0.3314% (0.48 0.02 0.02) = 0.000% HN VAL 80 - HB3 PRO 112 17.50 +/- 0.93 0.002% * 0.1390% (0.20 0.02 0.02) = 0.000% HN LYS+ 20 - HB3 PRO 112 21.70 +/- 0.84 0.001% * 0.2106% (0.31 0.02 0.02) = 0.000% HN THR 39 - HB3 PRO 112 21.99 +/- 1.08 0.001% * 0.1476% (0.21 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2064 (4.47, 1.97, 32.15 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 77 - HB2 GLU- 75 6.87 +/- 0.43 33.225% * 3.1434% (0.08 0.02 0.02) = 42.624% HA CYS 123 - HB2 GLU- 75 9.17 +/- 1.48 9.132% * 3.1434% (0.08 0.02 0.02) = 11.715% HA MET 118 - HB2 PRO 116 7.54 +/- 0.95 23.580% * 1.0366% (0.03 0.02 0.02) = 9.976% HA MET 118 - HB2 GLU- 75 11.00 +/- 2.01 4.203% * 3.7886% (0.10 0.02 0.02) = 6.499% HA CYS 123 - HB VAL 73 9.26 +/- 1.09 6.595% * 2.2032% (0.06 0.02 0.02) = 5.930% HA ILE 100 - HB VAL 73 11.29 +/- 0.99 2.118% * 6.4446% (0.17 0.02 0.02) = 5.571% HA ILE 100 - HB2 GLU- 75 12.84 +/- 0.83 0.803% * 9.1949% (0.25 0.02 0.02) = 3.013% HA SER 77 - HB2 PRO 116 13.59 +/- 4.77 7.922% * 0.8601% (0.02 0.02 0.02) = 2.781% HA GLN 102 - HB2 GLU- 75 13.45 +/- 1.32 0.669% * 9.1949% (0.25 0.02 0.02) = 2.509% HA CYS 123 - HB2 PRO 116 14.96 +/- 4.20 6.722% * 0.8601% (0.02 0.02 0.02) = 2.359% HA GLN 102 - HB VAL 73 13.06 +/- 1.21 0.874% * 6.4446% (0.17 0.02 0.02) = 2.300% HA SER 77 - HB VAL 73 11.05 +/- 1.00 2.378% * 2.2032% (0.06 0.02 0.02) = 2.138% HA MET 118 - HB VAL 73 14.02 +/- 1.90 0.641% * 2.6554% (0.07 0.02 0.02) = 0.695% HA MET 126 - HB2 PRO 116 21.84 +/- 5.96 0.572% * 2.4334% (0.07 0.02 0.02) = 0.569% HA MET 126 - HB2 GLU- 75 17.20 +/- 1.68 0.154% * 8.8935% (0.24 0.02 0.02) = 0.559% HA MET 126 - HB VAL 73 17.13 +/- 1.24 0.172% * 6.2333% (0.17 0.02 0.02) = 0.439% HA GLN 102 - HB2 PRO 116 19.71 +/- 3.27 0.108% * 2.5159% (0.07 0.02 0.02) = 0.111% HA GLU- 50 - HB2 GLU- 75 22.29 +/- 1.26 0.029% * 5.5894% (0.15 0.02 0.02) = 0.066% HA ILE 100 - HB2 PRO 116 21.79 +/- 3.14 0.045% * 2.5159% (0.07 0.02 0.02) = 0.046% HA LYS+ 32 - HB2 GLU- 75 25.77 +/- 1.05 0.012% * 7.6973% (0.21 0.02 0.02) = 0.037% HA GLU- 50 - HB VAL 73 24.39 +/- 1.21 0.018% * 3.9176% (0.11 0.02 0.02) = 0.029% HA LYS+ 32 - HB VAL 73 26.55 +/- 0.78 0.010% * 5.3950% (0.14 0.02 0.02) = 0.023% HA GLU- 50 - HB2 PRO 116 27.53 +/- 4.97 0.015% * 1.5294% (0.04 0.02 0.02) = 0.009% HA LYS+ 32 - HB2 PRO 116 33.77 +/- 4.27 0.003% * 2.1061% (0.06 0.02 0.02) = 0.002% Peak unassigned. Peak 2065 (4.46, 2.32, 32.18 ppm): 24 chemical-shift based assignments, quality = 0.2, support = 0.0156, residual support = 0.0156: HA MET 118 - HB3 PRO 116 8.26 +/- 0.92 77.058% * 2.9077% (0.26 0.02 0.02) = 78.067% kept HA ILE 100 - HB3 PRO 86 16.76 +/- 2.51 1.614% * 8.1782% (0.72 0.02 0.02) = 4.598% HA ILE 100 - HB2 PRO 86 17.40 +/- 2.59 1.310% * 4.9852% (0.44 0.02 0.02) = 2.275% HA MET 126 - HB3 PRO 116 21.31 +/- 6.08 3.259% * 1.7058% (0.15 0.02 0.02) = 1.937% HA LYS+ 111 - HB3 PRO 116 13.92 +/- 2.75 6.543% * 0.7218% (0.06 0.02 0.02) = 1.646% HA LYS+ 32 - HB3 PRO 86 17.91 +/- 2.07 1.064% * 3.8417% (0.34 0.02 0.02) = 1.425% HB THR 24 - HB3 PRO 86 18.30 +/- 3.25 1.152% * 2.8083% (0.25 0.02 0.02) = 1.127% HA GLN 102 - HB3 PRO 116 18.57 +/- 3.34 1.318% * 2.3543% (0.21 0.02 0.02) = 1.081% HA LYS+ 32 - HB2 PRO 86 17.21 +/- 1.75 1.292% * 2.3418% (0.21 0.02 0.02) = 1.054% HA MET 126 - HB3 PRO 86 23.11 +/- 5.71 0.460% * 5.9254% (0.52 0.02 0.02) = 0.949% HA LYS+ 111 - HB3 PRO 86 18.37 +/- 2.45 0.973% * 2.5074% (0.22 0.02 0.02) = 0.850% HA MET 118 - HB3 PRO 86 23.95 +/- 3.26 0.223% * 10.1004% (0.89 0.02 0.02) = 0.784% HB THR 24 - HB2 PRO 86 18.43 +/- 3.40 1.198% * 1.7119% (0.15 0.02 0.02) = 0.714% HA GLN 102 - HB3 PRO 86 22.46 +/- 2.35 0.249% * 8.1782% (0.72 0.02 0.02) = 0.709% HA GLU- 50 - HB3 PRO 86 24.74 +/- 1.85 0.126% * 11.1627% (0.98 0.02 0.02) = 0.491% HA ILE 100 - HB3 PRO 116 20.71 +/- 3.22 0.518% * 2.3543% (0.21 0.02 0.02) = 0.425% HA MET 126 - HB2 PRO 86 24.45 +/- 5.83 0.311% * 3.6119% (0.32 0.02 0.02) = 0.392% HA GLN 102 - HB2 PRO 86 23.30 +/- 2.43 0.202% * 4.9852% (0.44 0.02 0.02) = 0.350% HA MET 118 - HB2 PRO 86 25.35 +/- 3.24 0.149% * 6.1569% (0.54 0.02 0.02) = 0.320% HA LYS+ 111 - HB2 PRO 86 19.69 +/- 2.30 0.599% * 1.5284% (0.13 0.02 0.02) = 0.319% HA GLU- 50 - HB2 PRO 86 24.90 +/- 1.64 0.120% * 6.8045% (0.60 0.02 0.02) = 0.285% HA GLU- 50 - HB3 PRO 116 26.71 +/- 4.84 0.151% * 3.2135% (0.28 0.02 0.02) = 0.169% HB THR 24 - HB3 PRO 116 27.28 +/- 3.36 0.084% * 0.8085% (0.07 0.02 0.02) = 0.024% HA LYS+ 32 - HB3 PRO 116 33.11 +/- 4.12 0.028% * 1.1059% (0.10 0.02 0.02) = 0.011% Distance limit 4.43 A violated in 20 structures by 3.84 A, eliminated. Peak unassigned. Peak 2066 (4.39, 2.18, 32.14 ppm): 30 chemical-shift based assignments, quality = 0.717, support = 4.97, residual support = 47.5: O T HA PRO 104 - HB3 PRO 104 2.30 +/- 0.00 99.533% * 94.5577% (0.72 4.97 47.50) = 100.000% kept T HA PRO 112 - HB3 GLU- 75 5.95 +/- 0.39 0.379% * 0.0569% (0.11 0.02 5.24) = 0.000% HA LYS+ 60 - HB3 PRO 104 10.81 +/- 2.54 0.029% * 0.3175% (0.60 0.02 0.02) = 0.000% HA PRO 116 - HB3 GLU- 75 11.20 +/- 2.58 0.041% * 0.0485% (0.09 0.02 0.02) = 0.000% HA ASN 57 - HB3 PRO 104 13.85 +/- 2.18 0.004% * 0.4541% (0.86 0.02 0.02) = 0.000% HB THR 61 - HB3 PRO 104 15.27 +/- 2.49 0.002% * 0.1786% (0.34 0.02 0.02) = 0.000% T HA PRO 112 - HB3 PRO 104 18.56 +/- 2.93 0.001% * 0.2754% (0.52 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 GLU- 75 13.22 +/- 1.59 0.004% * 0.0656% (0.12 0.02 0.02) = 0.000% HA PRO 116 - HB3 PRO 104 20.50 +/- 3.93 0.001% * 0.2347% (0.44 0.02 0.02) = 0.000% T HA PRO 104 - HB3 GLU- 75 16.63 +/- 1.94 0.001% * 0.0785% (0.15 0.02 0.02) = 0.000% HA TRP 51 - HB3 PRO 104 20.19 +/- 1.18 0.000% * 0.2964% (0.56 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 PRO 104 18.82 +/- 1.31 0.000% * 0.1305% (0.25 0.02 0.02) = 0.000% HB THR 61 - HB3 GLU- 75 15.41 +/- 0.76 0.001% * 0.0369% (0.07 0.02 0.02) = 0.000% HA SER 27 - HB3 PRO 104 22.94 +/- 1.08 0.000% * 0.4001% (0.75 0.02 0.02) = 0.000% HA PRO 86 - HB3 GLU- 75 16.78 +/- 1.47 0.001% * 0.0406% (0.08 0.02 0.02) = 0.000% T HA THR 95 - HB3 GLU- 75 19.10 +/- 0.80 0.000% * 0.0903% (0.17 0.02 0.02) = 0.000% HA ALA 37 - HB3 GLU- 75 19.88 +/- 1.09 0.000% * 0.0785% (0.15 0.02 0.02) = 0.000% HA SER 88 - HB3 GLU- 75 21.03 +/- 1.19 0.000% * 0.1071% (0.20 0.02 0.02) = 0.000% HA ASN 57 - HB3 GLU- 75 20.78 +/- 0.86 0.000% * 0.0938% (0.18 0.02 0.02) = 0.000% HA TRP 51 - HB3 GLU- 75 20.53 +/- 0.85 0.000% * 0.0612% (0.12 0.02 0.02) = 0.000% T HA THR 95 - HB3 PRO 104 29.99 +/- 0.96 0.000% * 0.4373% (0.82 0.02 0.02) = 0.000% HA SER 27 - HB3 GLU- 75 23.32 +/- 0.91 0.000% * 0.0826% (0.16 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 GLU- 75 20.65 +/- 1.08 0.000% * 0.0270% (0.05 0.02 0.02) = 0.000% HA ALA 37 - HB3 PRO 104 33.07 +/- 2.31 0.000% * 0.3802% (0.72 0.02 0.02) = 0.000% HA SER 88 - HB3 PRO 104 34.79 +/- 2.15 0.000% * 0.5189% (0.98 0.02 0.02) = 0.000% HA PRO 86 - HB3 PRO 104 31.04 +/- 2.21 0.000% * 0.1965% (0.37 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 75 27.42 +/- 0.88 0.000% * 0.1022% (0.19 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 104 39.16 +/- 1.01 0.000% * 0.4952% (0.93 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 PRO 104 36.80 +/- 1.24 0.000% * 0.1305% (0.25 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 GLU- 75 28.89 +/- 0.70 0.000% * 0.0270% (0.05 0.02 0.02) = 0.000% Distance limit 4.21 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 = 4.0, residual support = 47.5: O T HA PRO 104 - HB2 PRO 104 2.73 +/- 0.00 97.986% * 93.6359% (0.72 4.00 47.50) = 99.999% kept T HA LYS+ 60 - HB2 PRO 59 5.81 +/- 0.24 1.099% * 0.0504% (0.08 0.02 11.07) = 0.001% HA ASN 57 - HB2 PRO 59 8.52 +/- 0.62 0.120% * 0.0884% (0.14 0.02 0.02) = 0.000% HA PRO 86 - HB3 ARG+ 84 6.89 +/- 0.60 0.464% * 0.0226% (0.03 0.02 0.02) = 0.000% T HA LYS+ 60 - HB2 PRO 104 12.04 +/- 2.34 0.027% * 0.3076% (0.47 0.02 0.02) = 0.000% T HA PRO 104 - HB2 PRO 59 9.05 +/- 1.01 0.095% * 0.0767% (0.12 0.02 0.02) = 0.000% HA ASN 57 - HB2 PRO 104 14.84 +/- 1.99 0.006% * 0.5397% (0.83 0.02 0.02) = 0.000% HB THR 61 - HB2 PRO 59 9.99 +/- 1.03 0.060% * 0.0266% (0.04 0.02 0.02) = 0.000% HA SER 88 - HB3 ARG+ 84 10.92 +/- 1.07 0.031% * 0.0485% (0.07 0.02 0.02) = 0.000% T HA PRO 112 - HB2 PRO 104 18.89 +/- 3.26 0.004% * 0.3546% (0.54 0.02 0.02) = 0.000% HA THR 95 - HB3 ARG+ 84 12.65 +/- 1.67 0.016% * 0.0451% (0.07 0.02 0.02) = 0.000% T HA TRP 51 - HB2 PRO 59 12.21 +/- 0.78 0.013% * 0.0466% (0.07 0.02 0.96) = 0.000% HB THR 61 - HB2 PRO 104 16.55 +/- 2.32 0.003% * 0.1626% (0.25 0.02 0.02) = 0.000% HA PRO 116 - HB2 PRO 104 21.11 +/- 4.15 0.001% * 0.3076% (0.47 0.02 0.02) = 0.000% HA ALA 37 - HB3 ARG+ 84 14.20 +/- 2.26 0.012% * 0.0325% (0.05 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 PRO 59 12.42 +/- 2.37 0.021% * 0.0190% (0.03 0.02 0.02) = 0.000% HA SER 27 - HB2 PRO 59 16.42 +/- 1.98 0.003% * 0.0658% (0.10 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 59 12.85 +/- 1.55 0.011% * 0.0148% (0.02 0.02 0.02) = 0.000% T HA TRP 51 - HB2 PRO 104 21.08 +/- 0.93 0.000% * 0.2846% (0.44 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 104 18.61 +/- 2.19 0.001% * 0.0902% (0.14 0.02 0.02) = 0.000% HA SER 27 - HB2 PRO 104 23.29 +/- 1.36 0.000% * 0.4016% (0.62 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ARG+ 84 12.72 +/- 1.51 0.014% * 0.0078% (0.01 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 PRO 104 19.22 +/- 1.46 0.001% * 0.1157% (0.18 0.02 0.02) = 0.000% T HA PRO 112 - HB2 PRO 59 17.82 +/- 2.15 0.002% * 0.0581% (0.09 0.02 0.02) = 0.000% HA PRO 112 - HB3 ARG+ 84 15.96 +/- 1.32 0.003% * 0.0305% (0.05 0.02 0.02) = 0.000% HA PRO 116 - HB2 PRO 59 19.97 +/- 3.29 0.001% * 0.0504% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HB3 ARG+ 84 18.00 +/- 1.40 0.001% * 0.0451% (0.07 0.02 0.02) = 0.000% T HA THR 95 - HB2 PRO 59 22.64 +/- 1.92 0.000% * 0.0859% (0.13 0.02 0.02) = 0.000% T HA THR 95 - HB2 PRO 104 30.69 +/- 0.91 0.000% * 0.5244% (0.80 0.02 0.02) = 0.000% HA PRO 116 - HB3 ARG+ 84 20.53 +/- 3.41 0.001% * 0.0265% (0.04 0.02 0.02) = 0.000% HA SER 88 - HB2 PRO 104 35.51 +/- 2.05 0.000% * 0.5643% (0.86 0.02 0.02) = 0.000% HA PRO 86 - HB2 PRO 104 31.67 +/- 2.26 0.000% * 0.2621% (0.40 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 104 34.11 +/- 2.32 0.000% * 0.3782% (0.58 0.02 0.02) = 0.000% HA SER 88 - HB2 PRO 59 27.85 +/- 2.48 0.000% * 0.0925% (0.14 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 ARG+ 84 22.91 +/- 2.12 0.000% * 0.0265% (0.04 0.02 0.02) = 0.000% HA PRO 86 - HB2 PRO 59 25.07 +/- 2.74 0.000% * 0.0430% (0.07 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 59 26.00 +/- 1.51 0.000% * 0.0620% (0.09 0.02 0.02) = 0.000% HA SER 27 - HB3 ARG+ 84 25.03 +/- 2.12 0.000% * 0.0346% (0.05 0.02 0.02) = 0.000% HA TRP 51 - HB3 ARG+ 84 24.06 +/- 2.11 0.000% * 0.0245% (0.04 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 104 39.89 +/- 0.96 0.000% * 0.5244% (0.80 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 ARG+ 84 23.56 +/- 1.82 0.000% * 0.0155% (0.02 0.02 0.02) = 0.000% HA ASN 57 - HB3 ARG+ 84 28.37 +/- 2.29 0.000% * 0.0464% (0.07 0.02 0.02) = 0.000% HA PRO 104 - HB3 ARG+ 84 27.99 +/- 2.08 0.000% * 0.0403% (0.06 0.02 0.02) = 0.000% HB THR 61 - HB3 ARG+ 84 23.59 +/- 1.81 0.000% * 0.0140% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 59 31.58 +/- 1.76 0.000% * 0.0859% (0.13 0.02 0.02) = 0.000% HA HIS+ 14 - HB2 PRO 104 37.72 +/- 1.05 0.000% * 0.1805% (0.28 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 ARG+ 84 24.29 +/- 2.02 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% HA HIS+ 14 - HB2 PRO 59 28.54 +/- 1.19 0.000% * 0.0296% (0.05 0.02 0.02) = 0.000% Distance limit 4.59 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 = 0.232, support = 1.49, residual support = 1.09: O T HD2 PRO 86 - HB3 PRO 86 4.04 +/- 0.00 21.820% * 61.9585% (0.24 1.52 1.12) = 97.499% kept O T HD2 PRO 86 - HB2 PRO 86 3.85 +/- 0.00 28.889% * 0.4139% (0.12 0.02 1.12) = 0.862% O T HD2 PRO 116 - HB3 PRO 116 3.71 +/- 0.24 37.989% * 0.2129% (0.06 0.02 19.84) = 0.583% HB2 SER 85 - HB3 PRO 86 6.12 +/- 0.36 1.921% * 3.1958% (0.94 0.02 0.02) = 0.443% HB2 SER 85 - HB2 PRO 86 5.94 +/- 0.43 2.353% * 1.6272% (0.48 0.02 0.02) = 0.276% HB3 SER 77 - HB3 PRO 116 11.90 +/- 5.02 3.000% * 0.6656% (0.20 0.02 0.02) = 0.144% HA LYS+ 117 - HB3 PRO 116 5.67 +/- 0.15 2.882% * 0.3628% (0.11 0.02 0.02) = 0.075% HB3 SER 88 - HB2 PRO 86 8.74 +/- 1.27 0.374% * 1.6453% (0.48 0.02 0.02) = 0.044% HB3 SER 88 - HB3 PRO 86 9.62 +/- 1.27 0.187% * 3.2315% (0.95 0.02 0.02) = 0.044% HA2 GLY 114 - HB3 PRO 116 7.78 +/- 0.76 0.557% * 0.6656% (0.20 0.02 0.02) = 0.027% HB3 SER 77 - HB3 PRO 86 18.66 +/- 1.53 0.003% * 3.1465% (0.92 0.02 0.02) = 0.001% T HD3 PRO 35 - HB3 PRO 86 18.58 +/- 3.41 0.007% * 1.2236% (0.36 0.02 0.02) = 0.001% HA GLU- 45 - HB3 PRO 86 20.94 +/- 2.04 0.002% * 2.4917% (0.73 0.02 0.02) = 0.000% T HD3 PRO 35 - HB2 PRO 86 18.34 +/- 2.87 0.005% * 0.6230% (0.18 0.02 0.02) = 0.000% HB3 SER 27 - HB3 PRO 86 21.61 +/- 2.10 0.001% * 2.6107% (0.77 0.02 0.02) = 0.000% HB3 SER 77 - HB2 PRO 86 19.90 +/- 1.38 0.002% * 1.6020% (0.47 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 PRO 86 24.14 +/- 2.36 0.001% * 3.1465% (0.92 0.02 0.02) = 0.000% HB3 SER 27 - HB2 PRO 86 21.21 +/- 2.22 0.001% * 1.3292% (0.39 0.02 0.02) = 0.000% HA GLU- 45 - HB2 PRO 86 21.41 +/- 1.76 0.001% * 1.2686% (0.37 0.02 0.02) = 0.000% HA GLU- 45 - HB3 PRO 116 21.20 +/- 4.73 0.003% * 0.5270% (0.15 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 PRO 86 26.57 +/- 3.47 0.000% * 1.7153% (0.50 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 PRO 86 25.52 +/- 2.29 0.000% * 1.6020% (0.47 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 PRO 86 26.85 +/- 3.07 0.000% * 1.0063% (0.29 0.02 0.02) = 0.000% HB2 SER 85 - HB3 PRO 116 26.14 +/- 3.92 0.000% * 0.6760% (0.20 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 PRO 86 27.96 +/- 3.44 0.000% * 0.8734% (0.26 0.02 0.02) = 0.000% T HD2 PRO 116 - HB2 PRO 86 28.23 +/- 3.01 0.000% * 0.5124% (0.15 0.02 0.02) = 0.000% HB3 SER 88 - HB3 PRO 116 31.32 +/- 3.81 0.000% * 0.6835% (0.20 0.02 0.02) = 0.000% T HD2 PRO 86 - HB3 PRO 116 25.98 +/- 3.81 0.001% * 0.1720% (0.05 0.02 0.02) = 0.000% HB3 SER 27 - HB3 PRO 116 32.67 +/- 4.02 0.000% * 0.5522% (0.16 0.02 0.02) = 0.000% T HD3 PRO 35 - HB3 PRO 116 30.38 +/- 4.71 0.000% * 0.2588% (0.08 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2069 (3.86, 1.97, 32.17 ppm): 30 chemical-shift based assignments, quality = 0.0185, support = 2.44, residual support = 19.5: O HD2 PRO 116 - HB2 PRO 116 4.03 +/- 0.13 56.265% * 43.7635% (0.02 2.49 19.84) = 98.085% kept HA LYS+ 117 - HB2 PRO 116 4.47 +/- 0.32 32.609% * 0.7156% (0.04 0.02 0.02) = 0.930% HA2 GLY 114 - HB2 GLU- 75 8.20 +/- 1.73 2.042% * 4.0114% (0.21 0.02 0.02) = 0.326% HB3 SER 77 - HB2 GLU- 75 7.36 +/- 0.56 1.700% * 4.0114% (0.21 0.02 0.02) = 0.272% HB3 SER 77 - HB2 PRO 116 12.28 +/- 5.19 3.145% * 1.1956% (0.06 0.02 0.02) = 0.150% HD2 PRO 116 - HB2 GLU- 75 11.31 +/- 2.60 2.927% * 1.1790% (0.06 0.02 0.02) = 0.137% HA2 GLY 114 - HB VAL 73 10.55 +/- 1.52 0.300% * 2.7404% (0.15 0.02 0.02) = 0.033% HA2 GLY 114 - HB2 PRO 116 8.79 +/- 0.60 0.550% * 1.1956% (0.06 0.02 0.02) = 0.026% HB3 SER 77 - HB VAL 73 11.99 +/- 1.53 0.145% * 2.7404% (0.15 0.02 0.02) = 0.016% HA LYS+ 117 - HB2 GLU- 75 12.50 +/- 2.54 0.158% * 2.4008% (0.13 0.02 0.02) = 0.015% HD2 PRO 116 - HB VAL 73 14.30 +/- 2.46 0.052% * 0.8055% (0.04 0.02 0.02) = 0.002% HA GLU- 45 - HB2 GLU- 75 16.71 +/- 1.40 0.013% * 3.0793% (0.16 0.02 0.02) = 0.002% HB2 SER 85 - HB2 GLU- 75 17.37 +/- 0.80 0.009% * 4.0924% (0.22 0.02 0.02) = 0.002% HA LYS+ 117 - HB VAL 73 15.89 +/- 2.19 0.021% * 1.6401% (0.09 0.02 0.02) = 0.001% HB2 SER 85 - HB VAL 73 16.68 +/- 0.98 0.012% * 2.7958% (0.15 0.02 0.02) = 0.001% HD2 PRO 86 - HB VAL 73 16.13 +/- 1.87 0.018% * 0.6450% (0.03 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 75 17.02 +/- 1.38 0.011% * 0.9441% (0.05 0.02 0.02) = 0.000% HA GLU- 45 - HB VAL 73 19.74 +/- 1.36 0.005% * 2.1036% (0.11 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 75 22.73 +/- 1.58 0.002% * 4.1566% (0.22 0.02 0.02) = 0.000% HB3 SER 88 - HB VAL 73 21.95 +/- 1.26 0.002% * 2.8396% (0.15 0.02 0.02) = 0.000% HA GLU- 45 - HB2 PRO 116 21.91 +/- 4.92 0.005% * 0.9178% (0.05 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 75 25.28 +/- 1.52 0.001% * 3.2408% (0.17 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 73 24.39 +/- 0.85 0.001% * 2.2139% (0.12 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 GLU- 75 24.29 +/- 1.27 0.001% * 1.4465% (0.08 0.02 0.02) = 0.000% HB2 SER 85 - HB2 PRO 116 26.62 +/- 4.11 0.001% * 1.2198% (0.07 0.02 0.02) = 0.000% HD3 PRO 35 - HB VAL 73 26.42 +/- 1.21 0.001% * 0.9882% (0.05 0.02 0.02) = 0.000% HB3 SER 88 - HB2 PRO 116 31.80 +/- 3.99 0.000% * 1.2389% (0.07 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 PRO 116 26.52 +/- 3.96 0.001% * 0.2814% (0.02 0.02 0.02) = 0.000% HB3 SER 27 - HB2 PRO 116 33.66 +/- 4.10 0.000% * 0.9659% (0.05 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 PRO 116 30.80 +/- 4.93 0.000% * 0.4311% (0.02 0.02 0.02) = 0.000% Distance limit 4.78 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 = 47.5: O HD3 PRO 104 - HB3 PRO 104 3.58 +/- 0.15 99.927% * 99.6525% (0.66 5.07 47.50) = 100.000% kept HD3 PRO 104 - HB3 GLU- 75 17.05 +/- 2.70 0.062% * 0.0859% (0.14 0.02 0.02) = 0.000% HA LEU 43 - HB3 GLU- 75 16.96 +/- 1.10 0.010% * 0.0469% (0.08 0.02 0.02) = 0.000% HA LEU 43 - HB3 PRO 104 24.52 +/- 1.63 0.001% * 0.2147% (0.36 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2071 (3.62, 1.85, 32.26 ppm): 2 chemical-shift based assignments, quality = 0.584, support = 0.0135, residual support = 0.0135: HD2 PRO 112 - HB2 PRO 104 16.85 +/- 3.21 33.314% * 80.4679% (0.87 0.02 0.02) = 67.300% kept HD2 PRO 112 - HB2 PRO 59 14.60 +/- 2.38 66.686% * 19.5321% (0.21 0.02 0.02) = 32.700% Distance limit 5.50 A violated in 20 structures by 11.35 A, eliminated. Peak unassigned. Peak 2072 (3.44, 2.06, 32.18 ppm): 12 chemical-shift based assignments, quality = 0.287, support = 2.31, residual support = 39.7: O T HA VAL 62 - HB VAL 62 2.59 +/- 0.29 99.461% * 91.8156% (0.29 2.31 39.73) = 99.996% kept HA ILE 48 - HB VAL 62 7.22 +/- 0.75 0.424% * 0.6127% (0.22 0.02 16.15) = 0.003% T HA VAL 40 - HB VAL 62 9.32 +/- 1.13 0.061% * 0.6420% (0.23 0.02 0.02) = 0.000% T HA VAL 62 - HB3 GLU- 75 12.06 +/- 0.76 0.014% * 1.3881% (0.50 0.02 0.02) = 0.000% HA1 GLY 71 - HB3 GLU- 75 11.22 +/- 0.36 0.018% * 0.4322% (0.16 0.02 0.02) = 0.000% HA VAL 80 - HB3 GLU- 75 13.28 +/- 0.75 0.007% * 1.0703% (0.39 0.02 0.02) = 0.000% T HA VAL 40 - HB3 GLU- 75 13.78 +/- 0.91 0.006% * 1.1214% (0.41 0.02 0.02) = 0.000% HA ILE 48 - HB3 GLU- 75 14.30 +/- 1.32 0.005% * 1.0703% (0.39 0.02 0.02) = 0.000% HA VAL 80 - HB VAL 62 13.81 +/- 1.16 0.005% * 0.6127% (0.22 0.02 0.02) = 0.000% HD3 PRO 31 - HB VAL 62 21.04 +/- 1.04 0.000% * 0.3595% (0.13 0.02 0.02) = 0.000% HD3 PRO 31 - HB3 GLU- 75 24.46 +/- 0.62 0.000% * 0.6279% (0.23 0.02 0.02) = 0.000% HA1 GLY 71 - HB VAL 62 21.76 +/- 0.75 0.000% * 0.2475% (0.09 0.02 0.02) = 0.000% Distance limit 4.99 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 (2.31, 1.95, 32.25 ppm): 18 chemical-shift based assignments, quality = 0.314, support = 2.81, residual support = 19.8: O T HB3 PRO 116 - HB2 PRO 116 1.75 +/- 0.00 92.200% * 90.5032% (0.31 2.81 19.84) = 99.918% kept HG2 PRO 112 - HB2 GLU- 75 3.15 +/- 0.83 7.759% * 0.8742% (0.43 0.02 5.24) = 0.081% T HB3 PRO 116 - HB2 GLU- 75 11.30 +/- 3.42 0.031% * 0.7754% (0.38 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 116 13.45 +/- 2.80 0.003% * 0.7265% (0.35 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 PRO 116 13.97 +/- 4.68 0.004% * 0.1345% (0.07 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 GLU- 75 10.62 +/- 1.30 0.003% * 0.1619% (0.08 0.02 0.02) = 0.000% HB2 TYR 83 - HB2 GLU- 75 12.17 +/- 0.52 0.001% * 0.4713% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 GLU- 75 12.77 +/- 1.19 0.001% * 0.2156% (0.11 0.02 0.02) = 0.000% T HB3 PRO 86 - HB2 GLU- 75 17.22 +/- 1.59 0.000% * 0.9492% (0.46 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 75 17.77 +/- 1.00 0.000% * 0.5357% (0.26 0.02 0.02) = 0.000% T HB2 PRO 86 - HB2 GLU- 75 18.59 +/- 1.50 0.000% * 0.5873% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 PRO 116 19.34 +/- 4.70 0.000% * 0.1792% (0.09 0.02 0.02) = 0.000% HB2 TYR 83 - HB2 PRO 116 20.36 +/- 4.40 0.000% * 0.3917% (0.19 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 PRO 116 23.05 +/- 4.37 0.000% * 0.4452% (0.22 0.02 0.02) = 0.000% T HB3 PRO 35 - HB2 GLU- 75 25.34 +/- 1.45 0.000% * 0.9679% (0.47 0.02 0.02) = 0.000% T HB3 PRO 86 - HB2 PRO 116 27.00 +/- 3.95 0.000% * 0.7888% (0.38 0.02 0.02) = 0.000% T HB3 PRO 35 - HB2 PRO 116 31.54 +/- 5.14 0.000% * 0.8044% (0.39 0.02 0.02) = 0.000% T HB2 PRO 86 - HB2 PRO 116 28.36 +/- 3.91 0.000% * 0.4881% (0.24 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2095 (2.18, 1.84, 32.19 ppm): 42 chemical-shift based assignments, quality = 0.78, support = 3.97, residual support = 47.5: O T HB3 PRO 104 - HB2 PRO 104 1.75 +/- 0.00 85.116% * 93.8106% (0.78 3.97 47.50) = 99.958% kept O HG2 PRO 104 - HB2 PRO 104 2.38 +/- 0.18 14.546% * 0.2301% (0.38 0.02 47.50) = 0.042% HG2 GLN 102 - HB2 PRO 59 6.54 +/- 2.10 0.122% * 0.0822% (0.14 0.02 0.58) = 0.000% T HA1 GLY 58 - HB2 PRO 59 4.99 +/- 0.02 0.160% * 0.0282% (0.05 0.02 4.60) = 0.000% HG2 GLU- 64 - HB2 PRO 59 8.64 +/- 1.54 0.019% * 0.0885% (0.15 0.02 0.02) = 0.000% HG2 GLN 102 - HB2 PRO 104 10.87 +/- 1.15 0.002% * 0.4365% (0.72 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 PRO 59 9.13 +/- 1.31 0.011% * 0.0792% (0.13 0.02 0.02) = 0.000% HB2 ASP- 82 - HB3 ARG+ 84 8.87 +/- 0.83 0.006% * 0.0729% (0.12 0.02 0.02) = 0.000% T HB3 PRO 104 - HB2 PRO 59 9.54 +/- 0.95 0.004% * 0.0891% (0.15 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 PRO 104 13.50 +/- 2.02 0.001% * 0.4700% (0.78 0.02 0.02) = 0.000% HB VAL 99 - HB2 PRO 59 10.67 +/- 2.03 0.003% * 0.0889% (0.15 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 PRO 59 9.38 +/- 1.26 0.005% * 0.0434% (0.07 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 PRO 104 14.27 +/- 2.24 0.001% * 0.4203% (0.69 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 104 19.55 +/- 3.15 0.000% * 0.4638% (0.77 0.02 0.02) = 0.000% T HA1 GLY 58 - HB2 PRO 104 13.36 +/- 1.14 0.001% * 0.1495% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ARG+ 84 12.86 +/- 1.29 0.001% * 0.0756% (0.12 0.02 0.02) = 0.000% HB VAL 99 - HB2 PRO 104 18.48 +/- 0.73 0.000% * 0.4718% (0.78 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB2 PRO 104 18.72 +/- 2.86 0.000% * 0.1505% (0.25 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB3 ARG+ 84 12.73 +/- 1.23 0.001% * 0.0245% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 59 16.73 +/- 2.43 0.000% * 0.0874% (0.14 0.02 0.02) = 0.000% HB VAL 99 - HB3 ARG+ 84 16.49 +/- 1.83 0.000% * 0.0769% (0.13 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ARG+ 84 19.92 +/- 5.61 0.000% * 0.0499% (0.08 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB2 PRO 59 14.87 +/- 2.15 0.000% * 0.0284% (0.05 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ARG+ 84 20.05 +/- 2.06 0.000% * 0.0712% (0.12 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 ARG+ 84 19.69 +/- 2.21 0.000% * 0.0502% (0.08 0.02 0.02) = 0.000% HG2 MET 126 - HB2 PRO 104 31.29 +/- 6.25 0.000% * 0.3059% (0.50 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 ARG+ 84 20.82 +/- 1.78 0.000% * 0.0767% (0.13 0.02 0.02) = 0.000% HG2 GLN 16 - HB3 ARG+ 84 20.71 +/- 1.39 0.000% * 0.0769% (0.13 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 ARG+ 84 20.94 +/- 1.77 0.000% * 0.0685% (0.11 0.02 0.02) = 0.000% HB2 ASP- 82 - HB2 PRO 104 30.32 +/- 3.24 0.000% * 0.4473% (0.74 0.02 0.02) = 0.000% HB2 ASP- 82 - HB2 PRO 59 24.53 +/- 1.98 0.000% * 0.0843% (0.14 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 ARG+ 84 20.62 +/- 1.81 0.000% * 0.0214% (0.04 0.02 0.02) = 0.000% HG2 MET 126 - HB2 PRO 59 30.60 +/- 4.44 0.000% * 0.0576% (0.10 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ARG+ 84 29.29 +/- 2.55 0.000% * 0.0771% (0.13 0.02 0.02) = 0.000% T HA1 GLY 58 - HB3 ARG+ 84 24.54 +/- 2.15 0.000% * 0.0244% (0.04 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 PRO 104 36.84 +/- 2.12 0.000% * 0.3080% (0.51 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 PRO 59 28.06 +/- 1.22 0.000% * 0.0580% (0.10 0.02 0.02) = 0.000% HG2 GLN 16 - HB2 PRO 104 40.33 +/- 1.32 0.000% * 0.4718% (0.78 0.02 0.02) = 0.000% HG2 GLN 16 - HB2 PRO 59 31.48 +/- 1.95 0.000% * 0.0889% (0.15 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ARG+ 84 29.65 +/- 2.81 0.000% * 0.0375% (0.06 0.02 0.02) = 0.000% HG3 GLN 16 - HB2 PRO 104 40.21 +/- 1.48 0.000% * 0.1315% (0.22 0.02 0.02) = 0.000% HG3 GLN 16 - HB2 PRO 59 31.36 +/- 2.11 0.000% * 0.0248% (0.04 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2097 (1.89, 1.89, 32.31 ppm): 1 diagonal assignment: HB2 PRO 112 - HB2 PRO 112 (0.59) kept Peak 2098 (1.85, 2.18, 32.17 ppm): 16 chemical-shift based assignments, quality = 0.971, support = 3.97, residual support = 47.5: O HB2 PRO 104 - HB3 PRO 104 1.75 +/- 0.00 93.076% * 96.2173% (0.97 3.97 47.50) = 99.926% kept HG2 PRO 112 - HB3 GLU- 75 2.90 +/- 0.32 5.980% * 1.0948% (0.04 1.13 5.24) = 0.073% HB2 LYS+ 66 - HB3 GLU- 75 4.04 +/- 0.68 0.921% * 0.0729% (0.15 0.02 0.37) = 0.001% HB3 LYS+ 60 - HB3 PRO 104 11.98 +/- 2.08 0.002% * 0.4722% (0.95 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 PRO 104 9.54 +/- 0.95 0.005% * 0.1669% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 72 - HB3 GLU- 75 9.00 +/- 0.31 0.005% * 0.1040% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 GLU- 75 9.22 +/- 1.36 0.007% * 0.0265% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 GLU- 75 11.33 +/- 1.11 0.002% * 0.1024% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB3 PRO 104 15.57 +/- 2.12 0.000% * 0.3361% (0.67 0.02 0.02) = 0.000% HB2 PRO 104 - HB3 GLU- 75 18.72 +/- 2.86 0.000% * 0.1052% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 104 19.00 +/- 2.93 0.000% * 0.0893% (0.18 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 GLU- 75 14.87 +/- 2.15 0.000% * 0.0362% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 72 - HB3 PRO 104 24.57 +/- 2.64 0.000% * 0.4796% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 PRO 104 23.53 +/- 3.37 0.000% * 0.1220% (0.24 0.02 0.02) = 0.000% HB VAL 94 - HB3 GLU- 75 22.35 +/- 0.67 0.000% * 0.1024% (0.21 0.02 0.02) = 0.000% HB VAL 94 - HB3 PRO 104 30.42 +/- 0.90 0.000% * 0.4722% (0.95 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2101 (0.92, 2.27, 32.00 ppm): 45 chemical-shift based assignments, quality = 0.917, support = 2.04, residual support = 29.0: O QG2 VAL 80 - HB VAL 80 2.13 +/- 0.02 44.553% * 88.7160% (0.92 2.05 29.08) = 99.771% kept O QG1 VAL 80 - HB VAL 80 2.13 +/- 0.02 44.435% * 0.1775% (0.19 0.02 29.08) = 0.199% QG2 VAL 40 - HB VAL 80 5.24 +/- 1.23 1.461% * 0.4367% (0.46 0.02 0.02) = 0.016% QG2 VAL 73 - HB3 PRO 112 3.95 +/- 1.29 7.967% * 0.0337% (0.04 0.02 2.55) = 0.007% QG2 VAL 87 - HB2 PRO 86 4.34 +/- 1.01 1.345% * 0.1525% (0.16 0.02 3.10) = 0.005% QD1 LEU 17 - HB VAL 80 7.34 +/- 1.32 0.051% * 0.4720% (0.50 0.02 0.02) = 0.001% QD1 LEU 17 - HB2 PRO 86 8.66 +/- 2.33 0.078% * 0.1648% (0.17 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 80 8.58 +/- 0.81 0.013% * 0.5803% (0.62 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 PRO 112 7.67 +/- 0.59 0.023% * 0.1610% (0.17 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB2 PRO 86 7.97 +/- 0.37 0.017% * 0.1900% (0.20 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 PRO 86 10.52 +/- 2.00 0.008% * 0.3023% (0.32 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB VAL 80 10.96 +/- 1.38 0.004% * 0.5441% (0.58 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 80 10.43 +/- 1.37 0.004% * 0.4367% (0.46 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 PRO 112 9.23 +/- 0.92 0.008% * 0.2078% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 PRO 112 9.76 +/- 1.06 0.006% * 0.2231% (0.24 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 86 10.72 +/- 1.03 0.003% * 0.2026% (0.22 0.02 0.02) = 0.000% QG2 VAL 40 - HB2 PRO 86 11.23 +/- 1.36 0.004% * 0.1525% (0.16 0.02 0.02) = 0.000% QG1 VAL 80 - HB2 PRO 86 10.38 +/- 1.84 0.008% * 0.0620% (0.07 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 80 13.24 +/- 1.20 0.001% * 0.5079% (0.54 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 80 11.97 +/- 1.26 0.002% * 0.1775% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 PRO 112 13.35 +/- 2.09 0.001% * 0.1807% (0.19 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 PRO 86 14.17 +/- 2.52 0.001% * 0.2616% (0.28 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 80 16.61 +/- 1.08 0.000% * 0.7493% (0.80 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 PRO 112 12.97 +/- 0.79 0.001% * 0.1211% (0.13 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 PRO 86 15.15 +/- 1.79 0.000% * 0.1773% (0.19 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 PRO 112 14.33 +/- 0.67 0.000% * 0.1409% (0.15 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 PRO 112 15.75 +/- 0.91 0.000% * 0.2401% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 PRO 112 15.02 +/- 1.02 0.000% * 0.1509% (0.16 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 PRO 112 15.81 +/- 1.89 0.000% * 0.1409% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 PRO 112 15.09 +/- 1.18 0.000% * 0.1211% (0.13 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 80 15.65 +/- 0.88 0.000% * 0.1214% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 80 23.52 +/- 4.26 0.000% * 0.6514% (0.69 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 PRO 86 14.26 +/- 1.99 0.001% * 0.0424% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 80 24.90 +/- 1.95 0.000% * 0.8045% (0.85 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 PRO 112 18.01 +/- 1.03 0.000% * 0.1211% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 PRO 86 22.27 +/- 2.87 0.000% * 0.2809% (0.30 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 PRO 112 15.94 +/- 0.82 0.000% * 0.0492% (0.05 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 PRO 112 16.00 +/- 0.81 0.000% * 0.0492% (0.05 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 80 25.15 +/- 2.02 0.000% * 0.5079% (0.54 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 80 24.52 +/- 1.42 0.000% * 0.4367% (0.46 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 PRO 112 20.27 +/- 0.87 0.000% * 0.1309% (0.14 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 PRO 86 18.78 +/- 1.40 0.000% * 0.0620% (0.07 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 PRO 86 24.07 +/- 2.78 0.000% * 0.1525% (0.16 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 PRO 86 24.61 +/- 2.55 0.000% * 0.1773% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 PRO 86 29.10 +/- 3.01 0.000% * 0.2275% (0.24 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2102 (8.59, 1.96, 31.75 ppm): 8 chemical-shift based assignments, quality = 0.652, support = 3.29, residual support = 30.0: O HN VAL 73 - HB VAL 73 3.27 +/- 0.55 99.252% * 96.4466% (0.65 3.29 30.03) = 99.998% kept HN VAL 73 - HB2 GLU- 75 8.02 +/- 0.62 0.702% * 0.2872% (0.32 0.02 0.02) = 0.002% HN VAL 80 - HB2 GLU- 75 14.26 +/- 0.94 0.023% * 0.3493% (0.39 0.02 0.02) = 0.000% HN VAL 80 - HB VAL 73 16.99 +/- 1.06 0.008% * 0.7122% (0.79 0.02 0.02) = 0.000% HN LYS+ 20 - HB VAL 73 18.71 +/- 0.73 0.004% * 0.7396% (0.82 0.02 0.02) = 0.000% HN THR 39 - HB2 GLU- 75 18.22 +/- 1.13 0.005% * 0.3627% (0.40 0.02 0.02) = 0.000% HN THR 39 - HB VAL 73 21.35 +/- 1.16 0.002% * 0.7396% (0.82 0.02 0.02) = 0.000% HN LYS+ 20 - HB2 GLU- 75 18.96 +/- 0.93 0.004% * 0.3627% (0.40 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2103 (7.42, 2.35, 31.82 ppm): 2 chemical-shift based assignments, quality = 0.0334, support = 0.0147, residual support = 0.0147: HN THR 61 - HB3 PRO 86 23.34 +/- 1.95 42.673% * 78.7327% (0.05 0.02 0.02) = 73.374% kept HN GLU- 64 - HB3 PRO 86 22.20 +/- 1.95 57.327% * 21.2673% (0.01 0.02 0.02) = 26.626% Distance limit 5.50 A violated in 20 structures by 17.84 A, eliminated. Peak unassigned. Peak 2104 (4.29, 2.24, 32.00 ppm): 28 chemical-shift based assignments, quality = 0.031, support = 0.602, residual support = 14.1: HA VAL 122 - HB3 PRO 112 3.51 +/- 1.58 53.781% * 26.5181% (0.04 0.74 17.43) = 81.133% kept HA CYS 121 - HB3 PRO 112 3.80 +/- 0.91 32.856% * 9.4025% (0.06 0.17 3.11) = 17.575% HB3 CYS 121 - HB3 PRO 112 5.13 +/- 1.23 11.643% * 1.0221% (0.05 0.02 3.11) = 0.677% HA ASP- 36 - HB VAL 80 6.57 +/- 1.48 1.550% * 6.7038% (0.36 0.02 0.02) = 0.591% HA SER 85 - HB VAL 80 8.84 +/- 1.04 0.074% * 2.5385% (0.14 0.02 0.02) = 0.011% HA ARG+ 84 - HB VAL 80 9.29 +/- 0.84 0.048% * 2.5385% (0.14 0.02 0.02) = 0.007% HA LEU 90 - HB VAL 80 12.81 +/- 1.66 0.010% * 4.6460% (0.25 0.02 0.02) = 0.003% HA VAL 94 - HB VAL 80 13.24 +/- 1.35 0.008% * 2.7806% (0.15 0.02 0.02) = 0.001% HA CYS 121 - HB VAL 80 16.94 +/- 1.39 0.002% * 6.5274% (0.35 0.02 0.02) = 0.001% HA VAL 65 - HB VAL 80 14.25 +/- 1.61 0.005% * 2.0876% (0.11 0.02 0.02) = 0.001% HB3 CYS 121 - HB VAL 80 17.33 +/- 2.08 0.002% * 5.8670% (0.31 0.02 0.02) = 0.001% HA ALA 93 - HB VAL 80 17.13 +/- 1.39 0.002% * 2.7806% (0.15 0.02 0.02) = 0.000% HA VAL 122 - HB VAL 80 18.33 +/- 1.64 0.001% * 4.1023% (0.22 0.02 0.02) = 0.000% HA VAL 65 - HB3 PRO 112 12.35 +/- 0.79 0.010% * 0.3637% (0.02 0.02 0.02) = 0.000% HA ILE 29 - HB VAL 80 19.40 +/- 1.44 0.001% * 4.1023% (0.22 0.02 0.02) = 0.000% HA THR 106 - HB3 PRO 112 16.43 +/- 1.77 0.002% * 1.1146% (0.06 0.02 0.02) = 0.000% HD3 PRO 59 - HB VAL 80 20.49 +/- 1.54 0.001% * 2.5385% (0.14 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 PRO 112 15.31 +/- 1.09 0.002% * 0.4422% (0.02 0.02 0.02) = 0.000% HA SER 85 - HB3 PRO 112 16.94 +/- 0.95 0.001% * 0.4422% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 80 23.34 +/- 1.21 0.000% * 2.5385% (0.14 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 PRO 112 18.72 +/- 0.93 0.001% * 0.4422% (0.02 0.02 0.02) = 0.000% HA THR 106 - HB VAL 80 29.92 +/- 1.60 0.000% * 6.3981% (0.34 0.02 0.02) = 0.000% HA ASP- 36 - HB3 PRO 112 24.68 +/- 1.39 0.000% * 1.1679% (0.06 0.02 0.02) = 0.000% HA ILE 29 - HB3 PRO 112 25.96 +/- 0.87 0.000% * 0.7147% (0.04 0.02 0.02) = 0.000% HA VAL 94 - HB3 PRO 112 25.43 +/- 0.90 0.000% * 0.4844% (0.03 0.02 0.02) = 0.000% HA LEU 90 - HB3 PRO 112 27.82 +/- 1.23 0.000% * 0.8094% (0.04 0.02 0.02) = 0.000% HA PRO 52 - HB3 PRO 112 26.20 +/- 0.84 0.000% * 0.4422% (0.02 0.02 0.02) = 0.000% HA ALA 93 - HB3 PRO 112 29.02 +/- 0.99 0.000% * 0.4844% (0.03 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 4 structures by 0.32 A, kept. Peak 2105 (4.27, 2.36, 31.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2107 (3.15, 2.91, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.617, support = 3.0, residual support = 26.6: O T HB3 HIS+ 98 - HB2 HIS+ 98 1.75 +/- 0.00 99.993% * 97.7862% (0.62 3.00 26.56) = 100.000% kept HD3 ARG+ 84 - HB2 HIS+ 98 10.03 +/- 1.17 0.004% * 0.2021% (0.19 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 HIS+ 98 11.30 +/- 1.22 0.002% * 0.2244% (0.21 0.02 0.02) = 0.000% HD2 ARG+ 53 - HB2 HIS+ 98 14.57 +/- 1.19 0.000% * 0.7125% (0.67 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 HIS+ 98 17.89 +/- 4.39 0.001% * 0.2480% (0.23 0.02 0.02) = 0.000% HB3 PHE 34 - HB2 HIS+ 98 17.83 +/- 0.95 0.000% * 0.4115% (0.39 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 HIS+ 98 16.50 +/- 0.78 0.000% * 0.1674% (0.16 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 HIS+ 98 25.76 +/- 3.10 0.000% * 0.2480% (0.23 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2108 (2.92, 3.15, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.618, support = 3.0, residual support = 26.6: O T HB2 HIS+ 98 - HB3 HIS+ 98 1.75 +/- 0.00 99.998% * 97.3163% (0.62 3.00 26.56) = 100.000% kept HE3 LYS+ 60 - HB3 HIS+ 98 13.02 +/- 2.34 0.001% * 0.5831% (0.56 0.02 0.02) = 0.000% HB2 CYS 121 - HB3 HIS+ 98 14.07 +/- 0.92 0.000% * 0.6359% (0.61 0.02 0.02) = 0.000% T HA1 GLY 58 - HB3 HIS+ 98 16.01 +/- 0.68 0.000% * 0.4382% (0.42 0.02 0.02) = 0.000% HB3 ASN 57 - HB3 HIS+ 98 19.94 +/- 0.97 0.000% * 0.4882% (0.47 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB3 HIS+ 98 22.02 +/- 1.08 0.000% * 0.5383% (0.51 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2111 (2.38, 2.23, 72.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2112 (2.23, 1.61, 31.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2113 (1.91, 1.62, 31.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2114 (1.62, 2.23, 31.94 ppm): 9 chemical-shift based assignments, quality = 0.0697, support = 0.0127, residual support = 0.0127: HG LEU 43 - HB VAL 80 7.90 +/- 1.53 64.777% * 12.7799% (0.11 0.02 0.02) = 63.467% kept HG3 LYS+ 78 - HB VAL 80 9.26 +/- 0.55 28.881% * 14.7004% (0.13 0.02 0.02) = 32.549% HB ILE 68 - HB VAL 80 15.24 +/- 1.03 1.401% * 12.7799% (0.11 0.02 0.02) = 1.372% HB VAL 122 - HB VAL 80 17.41 +/- 2.50 0.964% * 12.7799% (0.11 0.02 0.02) = 0.945% HD3 LYS+ 32 - HB VAL 80 16.01 +/- 1.10 1.066% * 8.3412% (0.07 0.02 0.02) = 0.682% HB3 LYS+ 32 - HB VAL 80 14.11 +/- 0.94 2.259% * 2.2732% (0.02 0.02 0.02) = 0.394% HG LEU 23 - HB VAL 80 19.29 +/- 1.24 0.327% * 11.2594% (0.10 0.02 0.02) = 0.282% HG12 ILE 101 - HB VAL 80 20.31 +/- 1.29 0.235% * 12.3061% (0.11 0.02 0.02) = 0.222% HG2 LYS+ 110 - HB VAL 80 24.30 +/- 1.76 0.090% * 12.7799% (0.11 0.02 0.02) = 0.088% Distance limit 4.07 A violated in 20 structures by 3.83 A, eliminated. Peak unassigned. Peak 2115 (1.62, 1.61, 31.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2116 (1.46, 2.02, 31.93 ppm): 7 chemical-shift based assignments, quality = 0.24, support = 0.0161, residual support = 5.33: HB3 LEU 67 - HB3 GLU- 75 7.83 +/- 0.63 73.531% * 19.7137% (0.30 0.02 6.63) = 80.404% kept HG3 LYS+ 60 - HB3 GLU- 75 11.78 +/- 1.42 7.456% * 18.0771% (0.27 0.02 0.02) = 7.476% QB ALA 70 - HB3 GLU- 75 11.39 +/- 0.25 8.315% * 8.5675% (0.13 0.02 0.02) = 3.952% HB3 LYS+ 44 - HB3 GLU- 75 12.12 +/- 1.24 5.906% * 9.3432% (0.14 0.02 0.02) = 3.061% HG13 ILE 48 - HB3 GLU- 75 14.22 +/- 1.92 2.626% * 20.4272% (0.31 0.02 0.02) = 2.976% HG2 PRO 59 - HB3 GLU- 75 14.57 +/- 1.80 2.108% * 18.0771% (0.27 0.02 0.02) = 2.114% HG LEU 90 - HB3 GLU- 75 26.42 +/- 2.14 0.058% * 5.7943% (0.09 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 20 structures by 2.33 A, eliminated. Peak unassigned. Peak 2117 (0.94, 1.97, 31.80 ppm): 22 chemical-shift based assignments, quality = 0.781, support = 2.55, residual support = 30.0: O QG2 VAL 73 - HB VAL 73 2.13 +/- 0.01 98.620% * 89.8700% (0.78 2.55 30.03) = 99.992% kept HG12 ILE 68 - HB VAL 73 5.53 +/- 0.98 0.695% * 0.6717% (0.74 0.02 16.81) = 0.005% QG2 VAL 73 - HB2 GLU- 75 5.34 +/- 0.68 0.566% * 0.2891% (0.32 0.02 0.02) = 0.002% HG3 LYS+ 110 - HB VAL 73 8.34 +/- 1.53 0.057% * 0.6037% (0.67 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 GLU- 75 8.39 +/- 0.70 0.031% * 0.2760% (0.31 0.02 0.95) = 0.000% QG2 VAL 99 - HB VAL 73 11.13 +/- 0.76 0.005% * 0.3299% (0.37 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB VAL 73 13.05 +/- 0.94 0.002% * 0.8314% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 GLU- 75 11.63 +/- 1.38 0.006% * 0.2480% (0.28 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 73 14.24 +/- 1.28 0.001% * 0.8711% (0.97 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 73 14.96 +/- 1.73 0.001% * 0.8482% (0.94 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 GLU- 75 12.58 +/- 1.01 0.003% * 0.3238% (0.36 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 GLU- 75 11.58 +/- 0.99 0.005% * 0.1355% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 73 15.68 +/- 1.16 0.001% * 0.7882% (0.87 0.02 0.02) = 0.000% QG2 VAL 80 - HB VAL 73 14.83 +/- 1.27 0.001% * 0.4976% (0.55 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB2 GLU- 75 14.11 +/- 1.05 0.001% * 0.3416% (0.38 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 GLU- 75 13.10 +/- 1.07 0.002% * 0.2044% (0.23 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 GLU- 75 15.56 +/- 2.11 0.001% * 0.3485% (0.39 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 GLU- 75 14.81 +/- 1.42 0.001% * 0.3579% (0.40 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 73 17.36 +/- 0.92 0.000% * 0.6717% (0.74 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 73 18.39 +/- 0.73 0.000% * 0.8615% (0.96 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 GLU- 75 17.01 +/- 0.95 0.000% * 0.2760% (0.31 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 GLU- 75 17.99 +/- 0.82 0.000% * 0.3540% (0.39 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2119 (7.34, 1.87, 31.57 ppm): 7 chemical-shift based assignments, quality = 0.0242, support = 0.0106, residual support = 0.0106: QD PHE 34 - HB3 GLN 16 8.32 +/- 0.51 67.662% * 11.4123% (0.05 0.02 0.02) = 52.912% kept QE PHE 34 - HB3 GLN 16 9.90 +/- 0.67 23.888% * 21.6432% (0.09 0.02 0.02) = 35.427% HZ PHE 34 - HB3 GLN 16 12.08 +/- 0.83 7.337% * 21.6432% (0.09 0.02 0.02) = 10.881% HN ARG+ 84 - HB3 GLN 16 19.02 +/- 1.27 0.539% * 8.7995% (0.04 0.02 0.02) = 0.325% HN VAL 47 - HB3 GLN 16 19.54 +/- 0.57 0.426% * 9.6388% (0.04 0.02 0.02) = 0.281% HZ2 TRP 51 - HB3 GLN 16 24.55 +/- 0.44 0.108% * 21.6432% (0.09 0.02 0.02) = 0.160% HE22 GLN 102 - HB3 GLN 16 29.17 +/- 1.51 0.041% * 5.2198% (0.02 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 20 structures by 2.82 A, eliminated. Peak unassigned. Peak 2120 (7.33, 1.77, 31.52 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 0.915, residual support = 0.52: QD PHE 34 - HB3 GLU- 18 4.70 +/- 0.48 44.542% * 88.6788% (0.18 0.95 0.54) = 96.336% kept QE PHE 34 - HB3 GLU- 18 4.61 +/- 0.31 46.230% * 2.7115% (0.26 0.02 0.54) = 3.057% HZ PHE 34 - HB3 GLU- 18 6.34 +/- 0.76 9.099% * 2.7115% (0.26 0.02 0.54) = 0.602% HN VAL 47 - HB3 GLU- 18 12.91 +/- 0.69 0.097% * 1.6483% (0.16 0.02 0.02) = 0.004% HZ2 TRP 51 - HB3 GLU- 18 17.34 +/- 0.60 0.016% * 2.7115% (0.26 0.02 0.02) = 0.001% HN ARG+ 84 - HB3 GLU- 18 17.73 +/- 1.15 0.015% * 1.5385% (0.15 0.02 0.02) = 0.001% Distance limit 5.20 A violated in 1 structures by 0.05 A, kept. Not enough quality. Peak unassigned. Peak 2121 (4.79, 1.76, 31.40 ppm): 3 chemical-shift based assignments, quality = 0.321, support = 2.48, residual support = 9.91: HA ASN 15 - HB3 GLU- 18 4.50 +/- 0.16 99.896% * 98.8210% (0.32 2.48 9.91) = 99.999% kept HA LEU 23 - HB3 GLU- 18 15.95 +/- 0.23 0.052% * 0.8398% (0.34 0.02 0.02) = 0.000% HB THR 39 - HB3 GLU- 18 15.99 +/- 0.39 0.052% * 0.3392% (0.14 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2124 (4.29, 1.77, 31.45 ppm): 16 chemical-shift based assignments, quality = 0.296, support = 2.96, residual support = 39.0: HA VAL 94 - HB3 GLU- 18 3.79 +/- 0.35 94.732% * 91.1876% (0.30 2.96 39.00) = 99.980% kept HA LEU 90 - HB3 GLU- 18 8.49 +/- 0.64 0.863% * 0.8288% (0.40 0.02 0.02) = 0.008% HA ALA 93 - HB3 GLU- 18 6.47 +/- 0.49 3.836% * 0.1777% (0.09 0.02 0.02) = 0.008% HA ASP- 36 - HB3 GLU- 18 10.43 +/- 0.29 0.241% * 0.7499% (0.36 0.02 0.02) = 0.002% HA ILE 29 - HB3 GLU- 18 10.48 +/- 0.51 0.247% * 0.3063% (0.15 0.02 0.02) = 0.001% HA SER 85 - HB3 GLU- 18 14.39 +/- 1.28 0.039% * 0.5808% (0.28 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 18 17.49 +/- 0.99 0.011% * 0.5808% (0.28 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 18 17.89 +/- 0.97 0.010% * 0.5808% (0.28 0.02 0.02) = 0.000% HA VAL 65 - HB3 GLU- 18 19.12 +/- 0.90 0.007% * 0.5083% (0.24 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 GLU- 18 19.98 +/- 1.32 0.005% * 0.5808% (0.28 0.02 0.02) = 0.000% HA CYS 121 - HB3 GLU- 18 25.60 +/- 1.11 0.001% * 0.8801% (0.42 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 18 21.06 +/- 0.75 0.004% * 0.2239% (0.11 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 GLU- 18 26.53 +/- 1.16 0.001% * 0.8958% (0.43 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 18 26.74 +/- 1.35 0.001% * 0.7788% (0.37 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 18 22.94 +/- 0.82 0.002% * 0.2496% (0.12 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 18 32.86 +/- 1.00 0.000% * 0.8899% (0.43 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2125 (4.27, 2.01, 31.57 ppm): 63 chemical-shift based assignments, quality = 0.1, support = 3.15, residual support = 26.1: HA VAL 94 - HB2 GLU- 18 2.26 +/- 0.15 65.848% * 41.3647% (0.15 4.70 39.00) = 66.860% kept O HA GLU- 75 - HB3 GLU- 75 2.63 +/- 0.14 27.233% * 49.5522% (0.26 3.19 10.64) = 33.124% HA CYS 121 - HB VAL 73 5.33 +/- 1.43 3.967% * 0.0558% (0.05 0.02 0.02) = 0.005% HA CYS 121 - HB3 GLU- 75 5.48 +/- 1.48 1.228% * 0.1301% (0.11 0.02 0.02) = 0.004% HA VAL 122 - HB VAL 73 5.47 +/- 0.92 0.514% * 0.1191% (0.10 0.02 0.02) = 0.002% HA ASN 76 - HB3 GLU- 75 5.69 +/- 0.28 0.280% * 0.1963% (0.17 0.02 0.02) = 0.001% HA VAL 122 - HB3 GLU- 75 6.61 +/- 0.98 0.144% * 0.2776% (0.24 0.02 0.02) = 0.001% HB3 CYS 121 - HB3 GLU- 75 6.98 +/- 1.52 0.181% * 0.1824% (0.16 0.02 0.02) = 0.001% HB3 CYS 121 - HB VAL 73 6.95 +/- 1.56 0.289% * 0.0783% (0.07 0.02 0.02) = 0.001% HA GLU- 75 - HB VAL 73 6.63 +/- 0.85 0.129% * 0.1334% (0.11 0.02 0.02) = 0.000% HA VAL 65 - HB3 GLU- 75 7.96 +/- 0.57 0.038% * 0.3436% (0.29 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 75 8.57 +/- 0.49 0.024% * 0.3200% (0.27 0.02 0.02) = 0.000% HA LEU 90 - HB2 GLU- 18 7.75 +/- 0.71 0.046% * 0.1350% (0.11 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 9.60 +/- 1.37 0.017% * 0.2103% (0.18 0.02 0.02) = 0.000% HA ASN 76 - HB VAL 73 8.74 +/- 0.59 0.021% * 0.0842% (0.07 0.02 0.02) = 0.000% HA ASN 119 - HB VAL 73 11.00 +/- 1.55 0.012% * 0.0902% (0.08 0.02 0.02) = 0.000% HA VAL 65 - HB VAL 73 11.68 +/- 1.02 0.004% * 0.1474% (0.13 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 75 13.73 +/- 0.91 0.001% * 0.3346% (0.28 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 75 14.69 +/- 1.21 0.001% * 0.3346% (0.28 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 18 13.65 +/- 1.36 0.002% * 0.1794% (0.15 0.02 0.02) = 0.000% HA GLU- 64 - HB VAL 73 12.83 +/- 0.91 0.002% * 0.1373% (0.12 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 GLU- 75 14.79 +/- 0.90 0.001% * 0.3346% (0.28 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 75 15.77 +/- 1.98 0.001% * 0.2103% (0.18 0.02 0.02) = 0.000% HA ASP- 36 - HB2 GLU- 18 10.78 +/- 0.24 0.006% * 0.0368% (0.03 0.02 0.02) = 0.000% HA ARG+ 84 - HB VAL 73 13.75 +/- 0.95 0.001% * 0.1436% (0.12 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 18 12.81 +/- 0.93 0.002% * 0.0905% (0.08 0.02 0.02) = 0.000% HA SER 85 - HB VAL 73 14.74 +/- 1.30 0.001% * 0.1436% (0.12 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 75 16.21 +/- 1.81 0.001% * 0.1425% (0.12 0.02 0.02) = 0.000% HA GLU- 107 - HB VAL 73 15.10 +/- 1.52 0.001% * 0.0902% (0.08 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 75 15.52 +/- 1.76 0.001% * 0.0964% (0.08 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 18 16.86 +/- 1.04 0.000% * 0.1794% (0.15 0.02 0.02) = 0.000% HD3 PRO 59 - HB VAL 73 17.11 +/- 1.36 0.000% * 0.1436% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 18 18.53 +/- 0.82 0.000% * 0.1794% (0.15 0.02 0.02) = 0.000% HA THR 106 - HB VAL 73 16.39 +/- 1.43 0.001% * 0.0612% (0.05 0.02 0.02) = 0.000% HA VAL 65 - HB2 GLU- 18 19.42 +/- 0.94 0.000% * 0.1842% (0.16 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 75 21.80 +/- 0.71 0.000% * 0.3279% (0.28 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 75 22.00 +/- 0.72 0.000% * 0.3346% (0.28 0.02 0.02) = 0.000% HD3 PRO 59 - HB2 GLU- 18 20.39 +/- 1.33 0.000% * 0.1794% (0.15 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 18 20.98 +/- 0.80 0.000% * 0.1667% (0.14 0.02 0.02) = 0.000% HA PRO 59 - HB VAL 73 17.89 +/- 2.21 0.000% * 0.0414% (0.04 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 75 23.24 +/- 1.28 0.000% * 0.2243% (0.19 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 19.41 +/- 1.33 0.000% * 0.0695% (0.06 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 75 24.64 +/- 1.11 0.000% * 0.2517% (0.21 0.02 0.02) = 0.000% HA VAL 94 - HB VAL 73 22.50 +/- 0.74 0.000% * 0.1407% (0.12 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 18 23.34 +/- 0.81 0.000% * 0.1716% (0.15 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 18 22.43 +/- 1.80 0.000% * 0.1203% (0.10 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLU- 75 21.22 +/- 1.35 0.000% * 0.0686% (0.06 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 73 24.01 +/- 1.22 0.000% * 0.1436% (0.12 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 18 23.66 +/- 1.13 0.000% * 0.1052% (0.09 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 18 20.14 +/- 0.39 0.000% * 0.0373% (0.03 0.02 0.02) = 0.000% HA VAL 122 - HB2 GLU- 18 26.36 +/- 1.39 0.000% * 0.1488% (0.13 0.02 0.02) = 0.000% HA LEU 90 - HB VAL 73 25.34 +/- 1.01 0.000% * 0.1080% (0.09 0.02 0.02) = 0.000% HA GLU- 56 - HB VAL 73 25.63 +/- 1.60 0.000% * 0.0962% (0.08 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 18 23.49 +/- 0.80 0.000% * 0.0517% (0.04 0.02 0.02) = 0.000% HB3 CYS 121 - HB2 GLU- 18 26.21 +/- 1.01 0.000% * 0.0978% (0.08 0.02 0.02) = 0.000% HA CYS 121 - HB2 GLU- 18 25.27 +/- 1.12 0.000% * 0.0698% (0.06 0.02 0.02) = 0.000% HB3 SER 49 - HB VAL 73 22.61 +/- 1.56 0.000% * 0.0298% (0.03 0.02 0.02) = 0.000% HA ASP- 36 - HB VAL 73 23.19 +/- 1.31 0.000% * 0.0294% (0.03 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 18 29.00 +/- 1.86 0.000% * 0.1127% (0.10 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 31.86 +/- 1.71 0.000% * 0.1687% (0.14 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 18 32.93 +/- 2.35 0.000% * 0.1127% (0.10 0.02 0.02) = 0.000% HA THR 106 - HB2 GLU- 18 32.78 +/- 1.10 0.000% * 0.0764% (0.07 0.02 0.02) = 0.000% HA ALA 11 - HB VAL 73 33.12 +/- 1.20 0.000% * 0.0724% (0.06 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 2127 (3.16, 3.15, 31.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2128 (3.16, 1.77, 31.53 ppm): 5 chemical-shift based assignments, quality = 0.227, support = 0.0197, residual support = 0.532: HB3 PHE 34 - HB3 GLU- 18 7.18 +/- 0.94 97.795% * 31.7156% (0.23 0.02 0.54) = 98.688% kept T HD3 ARG+ 84 - HB3 GLU- 18 18.87 +/- 2.33 0.758% * 23.0302% (0.17 0.02 0.02) = 0.556% HB3 HIS+ 98 - HB3 GLU- 18 16.72 +/- 0.39 0.769% * 16.3196% (0.12 0.02 0.02) = 0.399% T HD2 ARG+ 53 - HB3 GLU- 18 18.62 +/- 1.52 0.437% * 21.6891% (0.16 0.02 0.02) = 0.301% T HA1 GLY 58 - HB3 GLU- 18 20.27 +/- 1.11 0.242% * 7.2455% (0.05 0.02 0.02) = 0.056% Distance limit 5.37 A violated in 20 structures by 1.82 A, eliminated. Peak unassigned. Peak 2129 (2.20, 1.77, 31.42 ppm): 20 chemical-shift based assignments, quality = 0.233, support = 3.0, residual support = 45.4: O HG3 GLU- 18 - HB3 GLU- 18 2.37 +/- 0.10 99.820% * 87.5853% (0.23 3.00 45.37) = 99.998% kept HG3 GLN 16 - HB3 GLU- 18 9.18 +/- 1.40 0.081% * 1.1758% (0.47 0.02 0.02) = 0.001% HG2 GLN 16 - HB3 GLU- 18 9.38 +/- 1.25 0.078% * 0.4092% (0.16 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 18 11.44 +/- 0.61 0.008% * 0.8240% (0.33 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 18 11.81 +/- 0.33 0.007% * 0.8916% (0.36 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 18 14.79 +/- 0.85 0.002% * 0.6792% (0.27 0.02 0.02) = 0.000% HB VAL 99 - HB3 GLU- 18 14.71 +/- 0.57 0.002% * 0.4932% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 18 17.85 +/- 1.36 0.001% * 0.2991% (0.12 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 GLU- 18 23.53 +/- 0.89 0.000% * 1.1717% (0.47 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 18 20.27 +/- 1.11 0.000% * 0.4207% (0.17 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 18 23.13 +/- 1.08 0.000% * 0.8752% (0.35 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 18 24.58 +/- 0.72 0.000% * 1.1947% (0.48 0.02 0.02) = 0.000% HB2 ASP- 82 - HB3 GLU- 18 21.00 +/- 1.16 0.000% * 0.2671% (0.11 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 18 23.94 +/- 0.82 0.000% * 0.4502% (0.18 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 GLU- 18 23.13 +/- 1.25 0.000% * 0.2374% (0.09 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 GLU- 18 22.73 +/- 0.65 0.000% * 0.2056% (0.08 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 18 35.03 +/- 5.00 0.000% * 1.0758% (0.43 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 18 34.88 +/- 5.29 0.000% * 0.9606% (0.38 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 GLU- 18 30.92 +/- 1.03 0.000% * 0.4502% (0.18 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 18 31.04 +/- 3.37 0.000% * 0.3335% (0.13 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2130 (2.05, 1.77, 31.43 ppm): 16 chemical-shift based assignments, quality = 0.13, support = 0.0198, residual support = 0.0198: T HB3 PRO 31 - HB3 GLU- 18 3.88 +/- 0.36 99.528% * 3.8775% (0.13 0.02 0.02) = 99.060% kept HG3 PRO 86 - HB3 GLU- 18 13.24 +/- 1.86 0.120% * 13.4587% (0.46 0.02 0.02) = 0.416% HB2 GLU- 45 - HB3 GLU- 18 13.39 +/- 0.87 0.072% * 13.6697% (0.46 0.02 0.02) = 0.254% HB3 PRO 35 - HB3 GLU- 18 11.81 +/- 0.33 0.146% * 2.1518% (0.07 0.02 0.02) = 0.081% HB3 GLU- 45 - HB3 GLU- 18 14.38 +/- 0.92 0.046% * 6.7882% (0.23 0.02 0.02) = 0.080% HB3 GLU- 10 - HB3 GLU- 18 14.40 +/- 0.98 0.057% * 4.7570% (0.16 0.02 0.02) = 0.069% HB VAL 62 - HB3 GLU- 18 19.43 +/- 1.33 0.008% * 4.7570% (0.16 0.02 0.02) = 0.010% T HB3 GLU- 75 - HB3 GLU- 18 22.73 +/- 0.65 0.003% * 9.6995% (0.33 0.02 0.02) = 0.007% HB3 GLU- 54 - HB3 GLU- 18 22.17 +/- 1.07 0.003% * 6.2523% (0.21 0.02 0.02) = 0.005% HG2 PRO 112 - HB3 GLU- 18 24.58 +/- 0.72 0.002% * 9.4736% (0.32 0.02 0.02) = 0.005% HB ILE 101 - HB3 GLU- 18 20.85 +/- 0.54 0.005% * 3.4774% (0.12 0.02 0.02) = 0.004% T HA1 GLY 58 - HB3 GLU- 18 20.27 +/- 1.11 0.006% * 2.0030% (0.07 0.02 0.02) = 0.003% HG3 GLU- 64 - HB3 GLU- 18 23.13 +/- 1.08 0.003% * 4.4283% (0.15 0.02 0.02) = 0.003% T HB3 LYS+ 110 - HB3 GLU- 18 27.99 +/- 2.49 0.001% * 11.1669% (0.38 0.02 0.02) = 0.003% HB3 GLU- 107 - HB3 GLU- 18 32.13 +/- 2.62 0.000% * 2.1518% (0.07 0.02 0.02) = 0.000% HG2 PRO 116 - HB3 GLU- 18 32.76 +/- 3.94 0.000% * 1.8874% (0.06 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 4 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2132 (1.78, 2.01, 31.43 ppm): 24 chemical-shift based assignments, quality = 0.365, support = 2.23, residual support = 45.4: O HB3 GLU- 18 - HB2 GLU- 18 1.75 +/- 0.00 99.446% * 89.8373% (0.36 2.23 45.37) = 99.994% kept HG2 PRO 31 - HB2 GLU- 18 4.30 +/- 0.43 0.545% * 1.0527% (0.48 0.02 0.02) = 0.006% HB3 LYS+ 108 - HB3 GLU- 75 13.00 +/- 1.93 0.001% * 0.5807% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB3 GLU- 75 13.98 +/- 1.52 0.001% * 0.7599% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB3 GLU- 75 13.22 +/- 0.73 0.001% * 0.5807% (0.26 0.02 0.02) = 0.000% T HB3 ARG+ 84 - HB3 GLU- 75 12.73 +/- 1.23 0.001% * 0.2852% (0.13 0.02 0.02) = 0.000% HB2 GLU- 109 - HB3 GLU- 75 12.44 +/- 1.15 0.001% * 0.1504% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB VAL 73 11.91 +/- 1.39 0.001% * 0.0512% (0.02 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB2 GLU- 18 18.88 +/- 0.87 0.000% * 1.0182% (0.46 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 GLU- 75 18.11 +/- 0.72 0.000% * 0.7333% (0.33 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB2 GLU- 18 17.58 +/- 1.90 0.000% * 0.3960% (0.18 0.02 0.02) = 0.000% HB2 GLU- 109 - HB VAL 73 11.06 +/- 1.28 0.002% * 0.0133% (0.01 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB VAL 73 12.46 +/- 1.11 0.001% * 0.0251% (0.01 0.02 0.02) = 0.000% HG2 PRO 31 - HB3 GLU- 75 23.43 +/- 0.71 0.000% * 0.7582% (0.34 0.02 0.02) = 0.000% T HB3 GLU- 18 - HB3 GLU- 75 22.73 +/- 0.65 0.000% * 0.5807% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB2 GLU- 18 25.98 +/- 1.17 0.000% * 1.0550% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB2 GLU- 18 25.18 +/- 0.98 0.000% * 0.8063% (0.36 0.02 0.02) = 0.000% T HG3 LYS+ 63 - HB VAL 73 18.32 +/- 1.59 0.000% * 0.0670% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB VAL 73 17.41 +/- 1.06 0.000% * 0.0512% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB2 GLU- 18 30.84 +/- 3.05 0.000% * 0.8063% (0.36 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB VAL 73 19.79 +/- 1.11 0.000% * 0.0646% (0.03 0.02 0.02) = 0.000% HB2 GLU- 109 - HB2 GLU- 18 30.26 +/- 2.96 0.000% * 0.2088% (0.09 0.02 0.02) = 0.000% T HG2 PRO 31 - HB VAL 73 24.29 +/- 0.76 0.000% * 0.0668% (0.03 0.02 0.02) = 0.000% HB3 GLU- 18 - HB VAL 73 24.05 +/- 0.71 0.000% * 0.0512% (0.02 0.02 0.02) = 0.000% Distance limit 4.04 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 = 3.74, residual support = 26.6: O QG2 THR 61 - HB THR 61 2.17 +/- 0.01 99.998% * 98.8485% (0.92 3.74 26.56) = 100.000% kept HD3 LYS+ 111 - HB THR 61 15.27 +/- 1.14 0.001% * 0.4245% (0.73 0.02 0.02) = 0.000% QG2 THR 79 - HB THR 61 16.03 +/- 1.15 0.001% * 0.2580% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 61 19.95 +/- 1.00 0.000% * 0.3641% (0.63 0.02 0.02) = 0.000% QB ALA 33 - HB THR 61 20.39 +/- 0.75 0.000% * 0.1049% (0.18 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2134 (0.96, 4.36, 72.99 ppm): 8 chemical-shift based assignments, quality = 0.503, support = 3.59, residual support = 25.3: QG2 VAL 62 - HB THR 61 4.01 +/- 0.21 99.687% * 96.9035% (0.50 3.59 25.34) = 99.998% kept QG2 VAL 99 - HB THR 61 12.70 +/- 1.01 0.118% * 0.9446% (0.88 0.02 0.02) = 0.001% QG2 ILE 29 - HB THR 61 13.52 +/- 0.59 0.076% * 0.6920% (0.64 0.02 0.02) = 0.001% QG2 VAL 73 - HB THR 61 16.73 +/- 0.97 0.021% * 0.6546% (0.61 0.02 0.02) = 0.000% QG1 VAL 105 - HB THR 61 15.30 +/- 1.50 0.042% * 0.2376% (0.22 0.02 0.02) = 0.000% QG2 VAL 105 - HB THR 61 15.79 +/- 2.27 0.045% * 0.1886% (0.18 0.02 0.02) = 0.000% QD1 LEU 17 - HB THR 61 19.43 +/- 0.81 0.008% * 0.2122% (0.20 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB THR 61 24.42 +/- 1.43 0.002% * 0.1669% (0.16 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 2135 (0.83, 1.77, 31.44 ppm): 8 chemical-shift based assignments, quality = 0.444, support = 3.78, residual support = 39.0: QG1 VAL 94 - HB3 GLU- 18 2.70 +/- 0.46 95.649% * 97.1486% (0.44 3.78 39.00) = 99.980% kept QD2 LEU 17 - HB3 GLU- 18 5.03 +/- 0.83 3.818% * 0.4157% (0.36 0.02 53.21) = 0.017% QG1 VAL 13 - HB3 GLU- 18 8.90 +/- 1.07 0.167% * 0.5391% (0.47 0.02 0.02) = 0.001% QD2 LEU 90 - HB3 GLU- 18 8.76 +/- 1.07 0.175% * 0.3518% (0.30 0.02 0.02) = 0.001% QG2 VAL 13 - HB3 GLU- 18 8.83 +/- 0.82 0.116% * 0.3299% (0.28 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 GLU- 18 9.84 +/- 0.86 0.065% * 0.5391% (0.47 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 GLU- 18 13.13 +/- 0.60 0.010% * 0.2041% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 GLU- 18 34.13 +/- 4.07 0.000% * 0.4718% (0.41 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 2136 (0.71, 2.02, 31.69 ppm): 10 chemical-shift based assignments, quality = 0.0627, support = 0.553, residual support = 0.592: QD1 ILE 68 - HB3 GLU- 75 4.36 +/- 0.07 87.779% * 10.6860% (0.10 0.89 0.95) = 61.947% kept HG LEU 74 - HB3 GLU- 75 6.78 +/- 0.46 6.746% * 85.1122% (0.26 2.72 0.97) = 37.920% QG2 ILE 68 - HB3 GLU- 75 7.32 +/- 0.30 4.085% * 0.3541% (0.15 0.02 0.95) = 0.096% QG1 VAL 40 - HB3 GLU- 75 9.75 +/- 1.17 0.975% * 0.2658% (0.11 0.02 0.02) = 0.017% QG2 ILE 101 - HB3 GLU- 75 12.63 +/- 0.68 0.158% * 0.8449% (0.36 0.02 0.02) = 0.009% QG2 ILE 48 - HB3 GLU- 75 13.88 +/- 1.35 0.104% * 0.7810% (0.33 0.02 0.02) = 0.005% QG2 THR 96 - HB3 GLU- 75 15.07 +/- 0.89 0.056% * 0.8594% (0.36 0.02 0.02) = 0.003% QD1 ILE 19 - HB3 GLU- 75 15.11 +/- 0.83 0.055% * 0.4192% (0.18 0.02 0.02) = 0.002% HG12 ILE 19 - HB3 GLU- 75 17.03 +/- 1.06 0.027% * 0.3233% (0.14 0.02 0.02) = 0.001% QG2 VAL 94 - HB3 GLU- 75 18.52 +/- 0.95 0.016% * 0.3541% (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 2137 (8.72, 2.49, 31.14 ppm): 3 chemical-shift based assignments, quality = 0.564, support = 4.26, residual support = 48.9: O HN VAL 40 - HB VAL 40 2.55 +/- 0.42 99.997% * 98.8431% (0.56 4.26 48.91) = 100.000% kept HN ILE 101 - HB VAL 40 16.63 +/- 0.97 0.003% * 0.5624% (0.68 0.02 0.02) = 0.000% HN GLU- 56 - HB VAL 40 21.57 +/- 1.07 0.001% * 0.5945% (0.72 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2138 (8.19, 1.72, 31.20 ppm): 8 chemical-shift based assignments, quality = 0.406, support = 0.745, residual support = 1.29: HN ALA 11 - HB2 GLN 16 4.13 +/- 0.09 96.598% * 79.0660% (0.41 0.75 1.29) = 99.801% kept HN ALA 33 - HB2 GLN 16 7.49 +/- 0.26 2.805% * 5.1396% (0.99 0.02 1.50) = 0.188% HN VAL 94 - HB2 GLN 16 9.75 +/- 0.40 0.577% * 1.2844% (0.25 0.02 0.02) = 0.010% HN GLU- 45 - HB2 GLN 16 19.41 +/- 0.87 0.009% * 2.5073% (0.48 0.02 0.02) = 0.000% HN SER 41 - HB2 GLN 16 19.41 +/- 0.46 0.009% * 0.9021% (0.17 0.02 0.02) = 0.000% HN ASN 119 - HB2 GLN 16 33.81 +/- 3.02 0.000% * 5.0490% (0.97 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLN 16 36.63 +/- 3.13 0.000% * 4.6196% (0.89 0.02 0.02) = 0.000% HN VAL 105 - HB2 GLN 16 37.62 +/- 0.72 0.000% * 1.4322% (0.27 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 2140 (7.33, 2.15, 31.04 ppm): 12 chemical-shift based assignments, quality = 0.823, support = 4.49, residual support = 99.2: O HN VAL 47 - HB VAL 47 2.60 +/- 0.14 98.370% * 96.0838% (0.82 4.49 99.24) = 99.992% kept HZ2 TRP 51 - HB VAL 47 5.43 +/- 0.64 1.519% * 0.4846% (0.93 0.02 7.36) = 0.008% QE PHE 34 - HB VAL 47 9.82 +/- 0.98 0.039% * 0.4846% (0.93 0.02 0.02) = 0.000% HZ PHE 34 - HB VAL 47 10.47 +/- 1.18 0.028% * 0.4846% (0.93 0.02 0.02) = 0.000% QD PHE 34 - HB VAL 47 11.21 +/- 0.88 0.017% * 0.4594% (0.88 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 GLU- 75 11.33 +/- 0.78 0.017% * 0.2375% (0.46 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 GLU- 75 14.54 +/- 0.97 0.004% * 0.2806% (0.54 0.02 0.02) = 0.000% HN ARG+ 84 - HB VAL 47 16.54 +/- 0.90 0.002% * 0.4102% (0.79 0.02 0.02) = 0.000% HN VAL 47 - HB3 GLU- 75 15.28 +/- 0.79 0.003% * 0.2477% (0.48 0.02 0.02) = 0.000% QE PHE 34 - HB3 GLU- 75 18.54 +/- 0.79 0.001% * 0.2806% (0.54 0.02 0.02) = 0.000% QD PHE 34 - HB3 GLU- 75 18.72 +/- 0.71 0.001% * 0.2660% (0.51 0.02 0.02) = 0.000% HZ PHE 34 - HB3 GLU- 75 20.94 +/- 0.96 0.000% * 0.2806% (0.54 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2141 (4.71, 1.72, 31.19 ppm): 7 chemical-shift based assignments, quality = 0.887, support = 3.87, residual support = 20.0: O HA GLN 16 - HB2 GLN 16 2.70 +/- 0.25 99.928% * 97.4252% (0.89 3.87 20.03) = 100.000% kept HA ASN 89 - HB2 GLN 16 9.55 +/- 1.11 0.060% * 0.0867% (0.15 0.02 0.02) = 0.000% HA2 GLY 30 - HB2 GLN 16 15.02 +/- 0.51 0.004% * 0.5040% (0.89 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 GLN 16 14.21 +/- 0.40 0.006% * 0.3409% (0.60 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 16 17.40 +/- 0.49 0.002% * 0.5316% (0.94 0.02 0.02) = 0.000% HA VAL 99 - HB2 GLN 16 22.89 +/- 0.39 0.000% * 0.5509% (0.97 0.02 0.02) = 0.000% HA THR 61 - HB2 GLN 16 27.04 +/- 0.77 0.000% * 0.5607% (0.99 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2142 (4.69, 1.89, 31.14 ppm): 14 chemical-shift based assignments, quality = 0.763, support = 4.23, residual support = 20.0: O HA GLN 16 - HB3 GLN 16 2.89 +/- 0.06 99.712% * 97.6627% (0.76 4.23 20.03) = 99.999% kept HA ASN 89 - HB3 GLN 16 8.16 +/- 1.06 0.258% * 0.4187% (0.69 0.02 0.02) = 0.001% HA THR 61 - HB3 GLU- 56 12.93 +/- 1.29 0.015% * 0.0811% (0.13 0.02 0.02) = 0.000% HA2 GLY 30 - HB3 GLN 16 15.05 +/- 0.28 0.005% * 0.1603% (0.27 0.02 0.02) = 0.000% HA THR 39 - HB3 GLN 16 16.10 +/- 0.62 0.003% * 0.1967% (0.33 0.02 0.02) = 0.000% HA TYR 83 - HB3 GLN 16 19.57 +/- 1.28 0.001% * 0.2807% (0.46 0.02 0.02) = 0.000% HA VAL 99 - HB3 GLN 16 21.83 +/- 0.28 0.001% * 0.3730% (0.62 0.02 0.02) = 0.000% HA VAL 99 - HB3 GLU- 56 18.72 +/- 0.90 0.001% * 0.1077% (0.18 0.02 0.02) = 0.000% HA2 GLY 30 - HB3 GLU- 56 18.28 +/- 1.61 0.002% * 0.0463% (0.08 0.02 0.02) = 0.000% HA THR 61 - HB3 GLN 16 26.15 +/- 0.84 0.000% * 0.2807% (0.46 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 56 24.90 +/- 1.16 0.000% * 0.0568% (0.09 0.02 0.02) = 0.000% HA GLN 16 - HB3 GLU- 56 31.56 +/- 1.61 0.000% * 0.1334% (0.22 0.02 0.02) = 0.000% HA ASN 89 - HB3 GLU- 56 31.97 +/- 2.03 0.000% * 0.1209% (0.20 0.02 0.02) = 0.000% HA TYR 83 - HB3 GLU- 56 29.81 +/- 1.00 0.000% * 0.0811% (0.13 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 2143 (4.26, 2.48, 31.16 ppm): Eliminated by volume filter. No tentative assignment possible. 25 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA VAL 65 - HB VAL 40 8.70 +/- 1.65 23.988% * 5.3725% (0.76 0.02 0.02) = 30.803% HA GLU- 75 - HB VAL 40 9.18 +/- 0.85 12.731% * 6.9678% (0.98 0.02 0.02) = 21.202% HA ASN 76 - HB VAL 40 10.67 +/- 1.48 8.438% * 6.3047% (0.89 0.02 0.02) = 12.716% HA ALA 42 - HB VAL 40 7.86 +/- 0.29 31.664% * 1.3912% (0.20 0.02 0.02) = 10.529% HA GLU- 64 - HB VAL 40 10.96 +/- 1.37 4.567% * 6.8908% (0.97 0.02 0.02) = 7.522% HA SER 85 - HB VAL 40 11.11 +/- 1.29 5.726% * 4.8289% (0.68 0.02 0.02) = 6.608% HA ARG+ 84 - HB VAL 40 11.45 +/- 1.20 4.345% * 4.8289% (0.68 0.02 0.02) = 5.014% HA VAL 94 - HB VAL 40 14.57 +/- 1.11 1.035% * 4.5477% (0.64 0.02 0.02) = 1.125% HD3 PRO 59 - HB VAL 40 15.21 +/- 1.60 0.681% * 4.8289% (0.68 0.02 0.02) = 0.786% HA ASN 119 - HB VAL 40 16.41 +/- 1.98 0.505% * 6.4895% (0.91 0.02 0.02) = 0.784% HA GLU- 18 - HB VAL 40 12.80 +/- 0.99 2.262% * 0.9514% (0.13 0.02 0.02) = 0.514% HA VAL 122 - HB VAL 40 15.96 +/- 1.42 0.542% * 3.1518% (0.44 0.02 0.02) = 0.408% HB3 CYS 121 - HB VAL 40 15.04 +/- 2.23 1.080% * 1.5651% (0.22 0.02 0.02) = 0.404% HA LEU 90 - HB VAL 40 16.47 +/- 1.17 0.478% * 2.6384% (0.37 0.02 0.02) = 0.302% HA PRO 59 - HB VAL 40 17.27 +/- 1.10 0.287% * 4.2639% (0.60 0.02 0.02) = 0.292% HB3 SER 49 - HB VAL 40 15.60 +/- 0.93 0.506% * 1.7747% (0.25 0.02 0.02) = 0.215% HA PRO 52 - HB VAL 40 19.15 +/- 0.83 0.155% * 4.8289% (0.68 0.02 0.02) = 0.179% HA GLU- 56 - HB VAL 40 21.05 +/- 1.62 0.089% * 6.6501% (0.94 0.02 0.02) = 0.141% HA SER 49 - HB VAL 40 15.47 +/- 0.79 0.535% * 1.0847% (0.15 0.02 0.02) = 0.139% HA ALA 11 - HB VAL 40 22.09 +/- 1.96 0.090% * 5.8719% (0.83 0.02 0.02) = 0.126% HA GLU- 107 - HB VAL 40 25.26 +/- 1.84 0.033% * 6.4895% (0.91 0.02 0.02) = 0.051% HA GLU- 54 - HB VAL 40 21.12 +/- 0.99 0.088% * 2.3980% (0.34 0.02 0.02) = 0.050% HA GLU- 10 - HB VAL 40 22.43 +/- 1.68 0.074% * 2.3980% (0.34 0.02 0.02) = 0.042% HA LYS+ 108 - HB VAL 40 22.51 +/- 1.97 0.067% * 2.3980% (0.34 0.02 0.02) = 0.038% HA THR 106 - HB VAL 40 24.83 +/- 1.98 0.035% * 1.0847% (0.15 0.02 0.02) = 0.009% Peak unassigned. Peak 2144 (2.21, 1.74, 31.32 ppm): 34 chemical-shift based assignments, quality = 0.0758, support = 1.53, residual support = 23.1: O HG3 GLU- 18 - HB3 GLU- 18 2.37 +/- 0.10 70.981% * 26.9844% (0.15 3.00 45.37) = 50.911% kept O HG3 GLN 16 - HB2 GLN 16 2.81 +/- 0.28 28.559% * 64.6607% (0.39 2.73 20.03) = 49.085% HG3 GLU- 18 - HB2 GLN 16 6.30 +/- 0.36 0.215% * 0.5238% (0.43 0.02 0.02) = 0.003% HG3 GLU- 10 - HB2 GLN 16 7.52 +/- 1.17 0.161% * 0.1263% (0.10 0.02 0.02) = 0.001% HG3 GLN 16 - HB3 GLU- 18 9.18 +/- 1.40 0.056% * 0.1628% (0.13 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 GLN 16 10.15 +/- 0.60 0.013% * 0.4499% (0.37 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 18 11.44 +/- 0.61 0.006% * 0.1944% (0.16 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 18 11.81 +/- 0.33 0.005% * 0.1545% (0.13 0.02 0.02) = 0.000% HG3 MET 97 - HB2 GLN 16 17.61 +/- 0.46 0.000% * 0.5662% (0.47 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 18 14.79 +/- 0.85 0.001% * 0.1881% (0.16 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 18 14.39 +/- 1.94 0.002% * 0.0434% (0.04 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 GLN 16 21.74 +/- 0.77 0.000% * 0.5476% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 18 17.85 +/- 1.36 0.000% * 0.1339% (0.11 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLN 16 25.61 +/- 1.42 0.000% * 0.3898% (0.32 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 GLU- 18 23.53 +/- 0.89 0.000% * 0.1797% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 18 20.27 +/- 1.11 0.000% * 0.0724% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 18 24.58 +/- 0.72 0.000% * 0.1948% (0.16 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 18 23.94 +/- 0.82 0.000% * 0.1628% (0.13 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 18 23.13 +/- 1.08 0.000% * 0.1217% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLN 16 29.97 +/- 0.82 0.000% * 0.5672% (0.47 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 GLN 16 30.20 +/- 0.83 0.000% * 0.5232% (0.43 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 GLN 16 29.73 +/- 0.85 0.000% * 0.3543% (0.29 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLN 16 31.26 +/- 0.83 0.000% * 0.4740% (0.39 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 GLU- 18 23.21 +/- 2.75 0.000% * 0.0542% (0.04 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLN 16 28.13 +/- 1.15 0.000% * 0.2107% (0.17 0.02 0.02) = 0.000% HG3 MET 126 - HB2 GLN 16 37.94 +/- 6.81 0.000% * 0.5624% (0.47 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 18 23.38 +/- 2.54 0.000% * 0.0386% (0.03 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 18 31.04 +/- 3.37 0.000% * 0.1415% (0.12 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 GLN 16 30.77 +/- 2.75 0.000% * 0.1578% (0.13 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 18 34.88 +/- 5.29 0.000% * 0.1932% (0.16 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLN 16 37.75 +/- 3.22 0.000% * 0.4120% (0.34 0.02 0.02) = 0.000% HG2 MET 126 - HB2 GLN 16 38.07 +/- 6.46 0.000% * 0.2544% (0.21 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 GLN 16 30.89 +/- 2.54 0.000% * 0.1123% (0.09 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 18 35.03 +/- 5.00 0.000% * 0.0874% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2145 (1.77, 1.76, 31.32 ppm): 1 diagonal assignment: HB3 GLU- 18 - HB3 GLU- 18 (0.68) kept Peak 2146 (1.75, 1.88, 31.12 ppm): 6 chemical-shift based assignments, quality = 0.788, support = 3.3, residual support = 37.0: HB2 LEU 17 - HB3 GLN 16 3.18 +/- 0.05 99.546% * 98.1903% (0.79 3.30 37.04) = 99.999% kept HB3 GLU- 18 - HB3 GLN 16 7.86 +/- 0.26 0.452% * 0.2234% (0.30 0.02 0.02) = 0.001% HB ILE 48 - HB3 GLN 16 22.70 +/- 0.64 0.001% * 0.4322% (0.57 0.02 0.02) = 0.000% HB3 LEU 23 - HB3 GLN 16 23.89 +/- 0.46 0.001% * 0.5162% (0.68 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 GLN 16 26.08 +/- 0.75 0.000% * 0.1042% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 GLN 16 36.33 +/- 3.40 0.000% * 0.5337% (0.71 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2147 (1.69, 1.48, 31.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2148 (1.52, 1.74, 31.23 ppm): 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 - HB3 GLU- 18 16.73 +/- 0.78 61.718% * 3.8438% (0.05 0.02 0.02) = 33.164% HB2 LYS+ 72 - HB3 GLU- 18 21.94 +/- 1.02 12.376% * 12.4262% (0.17 0.02 0.02) = 21.498% HG3 LYS+ 72 - HB3 GLU- 18 23.78 +/- 1.15 7.693% * 15.0765% (0.20 0.02 0.02) = 16.213% HB2 LYS+ 72 - HB2 GLN 16 26.28 +/- 1.14 4.187% * 17.7442% (0.24 0.02 0.02) = 10.387% HG3 LYS+ 72 - HB2 GLN 16 28.12 +/- 1.41 2.826% * 21.5288% (0.29 0.02 0.02) = 8.504% QG2 THR 24 - HB2 GLN 16 23.06 +/- 0.89 8.970% * 5.4889% (0.07 0.02 0.02) = 6.883% HD3 LYS+ 108 - HB3 GLU- 18 32.23 +/- 3.83 1.748% * 9.8402% (0.13 0.02 0.02) = 2.404% HD3 LYS+ 108 - HB2 GLN 16 38.94 +/- 3.69 0.482% * 14.0514% (0.19 0.02 0.02) = 0.948% Peak unassigned. Peak 2149 (1.15, 1.72, 31.21 ppm): 7 chemical-shift based assignments, quality = 0.928, support = 0.75, residual support = 1.5: QB ALA 33 - HB2 GLN 16 4.06 +/- 0.17 99.800% * 93.4006% (0.93 0.75 1.50) = 99.997% kept HG3 LYS+ 32 - HB2 GLN 16 11.89 +/- 0.55 0.163% * 1.4227% (0.53 0.02 0.02) = 0.002% HB2 LEU 43 - HB2 GLN 16 15.64 +/- 1.00 0.034% * 1.1266% (0.42 0.02 0.02) = 0.000% HG3 PRO 59 - HB2 GLN 16 28.36 +/- 1.98 0.001% * 1.7261% (0.64 0.02 0.02) = 0.000% QG2 THR 61 - HB2 GLN 16 25.16 +/- 0.75 0.002% * 0.3401% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB2 GLN 16 31.23 +/- 1.24 0.001% * 1.1266% (0.42 0.02 0.02) = 0.000% QG2 THR 106 - HB2 GLN 16 35.36 +/- 1.40 0.000% * 0.8572% (0.32 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 2150 (0.90, 2.48, 31.14 ppm): 10 chemical-shift based assignments, quality = 0.958, support = 4.0, residual support = 48.9: O QG2 VAL 40 - HB VAL 40 2.12 +/- 0.01 90.983% * 97.0185% (0.96 4.00 48.91) = 99.971% kept QG1 VAL 80 - HB VAL 40 5.23 +/- 1.42 4.105% * 0.3740% (0.74 0.02 0.02) = 0.017% QG2 VAL 80 - HB VAL 40 4.71 +/- 1.09 4.694% * 0.2012% (0.40 0.02 0.02) = 0.011% QD1 LEU 67 - HB VAL 40 6.14 +/- 0.73 0.197% * 0.4851% (0.96 0.02 0.02) = 0.001% QG1 VAL 47 - HB VAL 40 9.25 +/- 0.66 0.015% * 0.4894% (0.97 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 40 12.31 +/- 1.32 0.003% * 0.4851% (0.96 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 40 16.10 +/- 3.23 0.001% * 0.2012% (0.40 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 40 13.40 +/- 1.08 0.002% * 0.1220% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 40 20.45 +/- 4.35 0.000% * 0.4723% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 40 21.15 +/- 2.31 0.000% * 0.1511% (0.30 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 2151 (0.73, 2.48, 31.15 ppm): 8 chemical-shift based assignments, quality = 0.941, support = 4.0, residual support = 48.9: O QG1 VAL 40 - HB VAL 40 2.12 +/- 0.01 99.281% * 97.9641% (0.94 4.00 48.91) = 99.999% kept HG3 LYS+ 44 - HB VAL 40 6.07 +/- 1.46 0.685% * 0.1291% (0.25 0.02 11.17) = 0.001% QD1 ILE 68 - HB VAL 40 10.28 +/- 0.92 0.009% * 0.4997% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB VAL 40 10.67 +/- 0.96 0.008% * 0.4898% (0.94 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 40 10.94 +/- 1.51 0.008% * 0.2932% (0.56 0.02 0.02) = 0.000% QG2 ILE 48 - HB VAL 40 10.62 +/- 0.92 0.007% * 0.3201% (0.61 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 40 15.16 +/- 0.84 0.001% * 0.2241% (0.43 0.02 0.02) = 0.000% QG2 THR 96 - HB VAL 40 13.14 +/- 0.90 0.002% * 0.0799% (0.15 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2153 (8.92, 1.90, 30.88 ppm): 20 chemical-shift based assignments, quality = 0.37, support = 4.65, residual support = 36.9: O HN GLN 102 - HB3 GLN 102 2.53 +/- 0.22 99.967% * 97.5979% (0.37 4.65 36.85) = 100.000% kept HN ARG+ 22 - HB3 GLN 102 14.46 +/- 0.65 0.004% * 0.2995% (0.26 0.02 0.02) = 0.000% HN PHE 21 - HB3 GLN 102 16.04 +/- 0.65 0.002% * 0.4518% (0.40 0.02 0.02) = 0.000% HN THR 96 - HB3 GLN 16 13.06 +/- 0.20 0.006% * 0.1151% (0.10 0.02 0.02) = 0.000% HN GLN 102 - HB2 GLU- 75 13.11 +/- 1.26 0.008% * 0.0836% (0.07 0.02 0.02) = 0.000% HN GLN 102 - HB3 GLU- 56 14.25 +/- 1.57 0.005% * 0.1055% (0.09 0.02 0.02) = 0.000% HN PHE 21 - HB3 GLN 16 15.76 +/- 0.19 0.002% * 0.1454% (0.13 0.02 0.02) = 0.000% HN THR 96 - HB3 GLN 102 21.01 +/- 0.62 0.000% * 0.3578% (0.32 0.02 0.02) = 0.000% HN PHE 21 - HB3 GLU- 56 17.78 +/- 0.97 0.001% * 0.1135% (0.10 0.02 0.02) = 0.000% HN ARG+ 22 - HB2 GLU- 75 16.66 +/- 1.13 0.001% * 0.0596% (0.05 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLN 16 18.21 +/- 0.18 0.001% * 0.0964% (0.08 0.02 0.02) = 0.000% HN PHE 21 - HB2 GLU- 75 18.64 +/- 0.96 0.001% * 0.0900% (0.08 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLU- 56 19.50 +/- 0.80 0.001% * 0.0753% (0.07 0.02 0.02) = 0.000% HN THR 96 - HB2 GLU- 75 19.45 +/- 0.86 0.001% * 0.0712% (0.06 0.02 0.02) = 0.000% HN THR 96 - HB2 GLU- 10 18.12 +/- 1.91 0.001% * 0.0263% (0.02 0.02 0.02) = 0.000% HN THR 96 - HB3 GLU- 56 26.03 +/- 0.86 0.000% * 0.0899% (0.08 0.02 0.02) = 0.000% HN PHE 21 - HB2 GLU- 10 22.16 +/- 1.50 0.000% * 0.0332% (0.03 0.02 0.02) = 0.000% HN GLN 102 - HB3 GLN 16 28.78 +/- 0.58 0.000% * 0.1351% (0.12 0.02 0.02) = 0.000% HN ARG+ 22 - HB2 GLU- 10 24.15 +/- 1.67 0.000% * 0.0220% (0.02 0.02 0.02) = 0.000% HN GLN 102 - HB2 GLU- 10 35.07 +/- 1.75 0.000% * 0.0309% (0.03 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2154 (8.78, 2.11, 30.80 ppm): 8 chemical-shift based assignments, quality = 0.563, support = 0.0185, residual support = 0.0185: HN SER 69 - HB3 GLU- 75 8.13 +/- 0.33 44.768% * 29.1170% (0.61 0.02 0.02) = 92.321% kept HN VAL 62 - HB VAL 47 8.27 +/- 1.55 47.439% * 1.3059% (0.03 0.02 0.02) = 4.387% HN VAL 62 - HB3 GLU- 75 14.19 +/- 0.66 1.653% * 11.0746% (0.23 0.02 0.02) = 1.297% HN THR 95 - HB VAL 47 13.50 +/- 1.11 2.812% * 3.7944% (0.08 0.02 0.02) = 0.756% HN THR 95 - HB3 GLU- 75 19.53 +/- 0.72 0.230% * 32.1793% (0.67 0.02 0.02) = 0.523% HN SER 69 - HB VAL 47 14.37 +/- 0.92 1.727% * 3.4333% (0.07 0.02 0.02) = 0.420% HN PHE 34 - HB VAL 47 15.19 +/- 1.03 1.278% * 2.0141% (0.04 0.02 0.02) = 0.182% HN PHE 34 - HB3 GLU- 75 22.81 +/- 0.73 0.094% * 17.0814% (0.36 0.02 0.02) = 0.114% Distance limit 4.92 A violated in 20 structures by 3.21 A, eliminated. Peak unassigned. Peak 2155 (8.77, 1.98, 30.81 ppm): 16 chemical-shift based assignments, quality = 0.0302, support = 3.99, residual support = 3.92: HN THR 95 - HB2 GLU- 18 3.91 +/- 0.09 91.683% * 77.9602% (0.03 3.99 3.93) = 99.936% kept HN PHE 34 - HB2 GLU- 18 6.07 +/- 0.26 6.731% * 0.4077% (0.03 0.02 0.54) = 0.038% HN PHE 34 - HB2 HIS+ 14 8.73 +/- 0.59 0.835% * 0.9416% (0.07 0.02 0.02) = 0.011% HN SER 69 - HB2 GLU- 75 9.18 +/- 0.39 0.568% * 1.3415% (0.10 0.02 0.02) = 0.011% HN SER 69 - HB3 GLU- 109 15.23 +/- 1.85 0.039% * 2.3872% (0.18 0.02 0.02) = 0.001% HN THR 95 - HB2 HIS+ 14 12.91 +/- 0.43 0.073% * 0.9026% (0.07 0.02 0.02) = 0.001% HN VAL 62 - HB2 GLU- 75 14.43 +/- 1.04 0.043% * 1.4308% (0.11 0.02 0.02) = 0.001% HN VAL 62 - HB3 GLU- 109 21.02 +/- 2.09 0.005% * 2.5462% (0.20 0.02 0.02) = 0.000% HN THR 95 - HB2 GLU- 75 20.54 +/- 0.93 0.005% * 1.7710% (0.14 0.02 0.02) = 0.000% HN PHE 34 - HB2 GLU- 75 23.50 +/- 1.07 0.002% * 1.8474% (0.14 0.02 0.02) = 0.000% HN THR 95 - HB3 GLU- 109 27.08 +/- 2.51 0.001% * 3.1516% (0.24 0.02 0.02) = 0.000% HN SER 69 - HB2 GLU- 18 18.19 +/- 0.72 0.010% * 0.2960% (0.02 0.02 0.02) = 0.000% HN VAL 62 - HB2 GLU- 18 20.87 +/- 0.85 0.004% * 0.3157% (0.02 0.02 0.02) = 0.000% HN PHE 34 - HB3 GLU- 109 31.80 +/- 2.29 0.000% * 3.2875% (0.25 0.02 0.02) = 0.000% HN VAL 62 - HB2 HIS+ 14 25.59 +/- 1.08 0.001% * 0.7292% (0.06 0.02 0.02) = 0.000% HN SER 69 - HB2 HIS+ 14 27.05 +/- 0.99 0.001% * 0.6837% (0.05 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2157 (4.47, 1.90, 30.85 ppm): 45 chemical-shift based assignments, quality = 0.751, support = 3.25, residual support = 36.9: O HA GLN 102 - HB3 GLN 102 3.01 +/- 0.14 97.835% * 94.8219% (0.75 3.25 36.85) = 99.996% kept HA ILE 100 - HB3 GLN 102 7.57 +/- 0.44 0.406% * 0.5839% (0.75 0.02 0.02) = 0.003% HA SER 77 - HB2 GLU- 75 6.87 +/- 0.43 0.790% * 0.0439% (0.06 0.02 0.02) = 0.000% HA GLU- 50 - HB3 GLU- 56 8.75 +/- 1.74 0.298% * 0.0595% (0.08 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 GLN 16 9.28 +/- 0.38 0.124% * 0.1320% (0.17 0.02 0.02) = 0.000% HA CYS 123 - HB2 GLU- 75 9.17 +/- 1.48 0.361% * 0.0439% (0.06 0.02 0.02) = 0.000% HA MET 118 - HB2 GLU- 75 11.00 +/- 2.01 0.094% * 0.0364% (0.05 0.02 0.02) = 0.000% HA SER 77 - HB3 GLN 102 15.02 +/- 1.99 0.010% * 0.2449% (0.31 0.02 0.02) = 0.000% HA ILE 100 - HB2 GLU- 75 12.84 +/- 0.83 0.019% * 0.1046% (0.13 0.02 0.02) = 0.000% HA GLN 102 - HB2 GLU- 75 13.45 +/- 1.32 0.016% * 0.1046% (0.13 0.02 0.02) = 0.000% HA GLU- 50 - HB3 GLN 102 16.03 +/- 0.98 0.005% * 0.3134% (0.40 0.02 0.02) = 0.000% HA GLN 102 - HB3 GLU- 56 16.12 +/- 1.90 0.007% * 0.1108% (0.14 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLN 102 19.85 +/- 2.43 0.002% * 0.2449% (0.31 0.02 0.02) = 0.000% HA MET 126 - HB2 GLU- 75 17.20 +/- 1.68 0.004% * 0.1058% (0.14 0.02 0.02) = 0.000% HA MET 118 - HB3 GLN 102 20.15 +/- 2.79 0.002% * 0.2032% (0.26 0.02 0.02) = 0.000% HA ILE 100 - HB3 GLU- 56 17.95 +/- 1.16 0.003% * 0.1108% (0.14 0.02 0.02) = 0.000% HA MET 126 - HB3 GLN 102 26.34 +/- 3.71 0.000% * 0.5904% (0.76 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 GLU- 10 15.71 +/- 0.95 0.005% * 0.0445% (0.06 0.02 0.02) = 0.000% HB THR 79 - HB2 GLU- 75 13.97 +/- 0.98 0.012% * 0.0165% (0.02 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 GLN 102 24.72 +/- 1.01 0.000% * 0.5343% (0.69 0.02 0.02) = 0.000% HB THR 79 - HB3 GLN 102 21.53 +/- 1.45 0.001% * 0.0919% (0.12 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 GLU- 56 22.35 +/- 1.93 0.001% * 0.1014% (0.13 0.02 0.02) = 0.000% HA GLU- 50 - HB3 GLN 16 23.17 +/- 0.51 0.000% * 0.0775% (0.10 0.02 0.02) = 0.000% HA ILE 100 - HB3 GLN 16 25.77 +/- 0.32 0.000% * 0.1443% (0.19 0.02 0.02) = 0.000% HA GLU- 50 - HB2 GLU- 75 22.29 +/- 1.26 0.001% * 0.0561% (0.07 0.02 0.02) = 0.000% HB THR 79 - HB3 GLN 16 19.55 +/- 1.28 0.001% * 0.0227% (0.03 0.02 0.02) = 0.000% HA SER 77 - HB3 GLN 16 23.72 +/- 1.16 0.000% * 0.0605% (0.08 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 GLU- 75 25.77 +/- 1.05 0.000% * 0.0957% (0.12 0.02 0.02) = 0.000% HA SER 77 - HB3 GLU- 56 24.81 +/- 2.20 0.000% * 0.0465% (0.06 0.02 0.02) = 0.000% HA MET 126 - HB3 GLN 16 35.06 +/- 6.94 0.000% * 0.1459% (0.19 0.02 0.02) = 0.000% HA GLN 102 - HB3 GLN 16 31.07 +/- 0.50 0.000% * 0.1443% (0.19 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLN 16 32.06 +/- 2.39 0.000% * 0.0605% (0.08 0.02 0.02) = 0.000% HB THR 79 - HB2 GLU- 10 24.16 +/- 3.29 0.001% * 0.0076% (0.01 0.02 0.02) = 0.000% HA ILE 100 - HB2 GLU- 10 31.74 +/- 1.79 0.000% * 0.0486% (0.06 0.02 0.02) = 0.000% HA MET 118 - HB3 GLN 16 33.35 +/- 3.72 0.000% * 0.0502% (0.06 0.02 0.02) = 0.000% HA MET 126 - HB3 GLU- 56 39.37 +/- 4.21 0.000% * 0.1121% (0.14 0.02 0.02) = 0.000% HA MET 118 - HB3 GLU- 56 32.18 +/- 3.16 0.000% * 0.0386% (0.05 0.02 0.02) = 0.000% HA MET 126 - HB2 GLU- 10 38.54 +/- 8.38 0.000% * 0.0491% (0.06 0.02 0.02) = 0.000% HA SER 77 - HB2 GLU- 10 29.04 +/- 2.73 0.000% * 0.0204% (0.03 0.02 0.02) = 0.000% HA GLU- 50 - HB2 GLU- 10 29.74 +/- 1.56 0.000% * 0.0261% (0.03 0.02 0.02) = 0.000% HB THR 79 - HB3 GLU- 56 28.19 +/- 1.18 0.000% * 0.0174% (0.02 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLU- 56 33.79 +/- 2.30 0.000% * 0.0465% (0.06 0.02 0.02) = 0.000% HA GLN 102 - HB2 GLU- 10 37.24 +/- 1.80 0.000% * 0.0486% (0.06 0.02 0.02) = 0.000% HA CYS 123 - HB2 GLU- 10 36.28 +/- 3.79 0.000% * 0.0204% (0.03 0.02 0.02) = 0.000% HA MET 118 - HB2 GLU- 10 37.79 +/- 3.60 0.000% * 0.0169% (0.02 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2159 (2.33, 2.11, 30.73 ppm): 12 chemical-shift based assignments, quality = 0.532, support = 1.13, residual support = 5.24: HG2 PRO 112 - HB3 GLU- 75 2.90 +/- 0.32 99.379% * 93.2207% (0.53 1.13 5.24) = 99.999% kept HB2 TYR 83 - HB3 GLU- 75 11.99 +/- 0.57 0.024% * 1.8896% (0.61 0.02 0.02) = 0.000% HA1 GLY 58 - HB VAL 47 7.73 +/- 1.02 0.497% * 0.0834% (0.03 0.02 0.02) = 0.000% HB3 PRO 86 - HB3 GLU- 75 16.36 +/- 1.85 0.004% * 0.9383% (0.30 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 75 16.88 +/- 0.81 0.003% * 1.1478% (0.37 0.02 0.02) = 0.000% HG3 GLU- 50 - HB VAL 47 9.82 +/- 0.19 0.077% * 0.0245% (0.01 0.02 0.93) = 0.000% HB2 TYR 83 - HB VAL 47 14.90 +/- 0.49 0.006% * 0.1373% (0.04 0.02 0.02) = 0.000% T HB3 PRO 35 - HB3 GLU- 75 25.01 +/- 1.25 0.000% * 1.8950% (0.61 0.02 0.02) = 0.000% HG2 PRO 112 - HB VAL 47 15.87 +/- 0.81 0.004% * 0.1199% (0.04 0.02 0.02) = 0.000% HB3 PRO 35 - HB VAL 47 18.95 +/- 0.94 0.002% * 0.1377% (0.04 0.02 0.02) = 0.000% HG3 GLU- 50 - HB3 GLU- 75 22.09 +/- 1.05 0.001% * 0.3376% (0.11 0.02 0.02) = 0.000% HB3 PRO 86 - HB VAL 47 17.46 +/- 1.96 0.003% * 0.0682% (0.02 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2161 (2.12, 2.12, 30.82 ppm): 2 diagonal assignments: HB3 GLU- 75 - HB3 GLU- 75 (0.59) kept HB VAL 47 - HB VAL 47 (0.02) Peak 2162 (2.01, 2.11, 30.76 ppm): 1 diagonal assignment: HB3 GLU- 75 - HB3 GLU- 75 (0.25) kept Peak 2165 (1.67, 1.38, 30.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2166 (1.47, 1.67, 30.94 ppm): 7 chemical-shift based assignments, quality = 0.301, support = 0.0104, residual support = 0.0104: HB3 LEU 67 - HB3 ARG+ 22 10.34 +/- 1.37 40.368% * 21.2532% (0.58 0.02 0.02) = 52.199% kept QB ALA 70 - HB3 ARG+ 22 10.49 +/- 0.86 35.206% * 12.0594% (0.33 0.02 0.02) = 25.831% T HG2 PRO 59 - HB3 ARG+ 22 13.87 +/- 2.18 9.297% * 15.4673% (0.42 0.02 0.02) = 8.749% HB3 LYS+ 44 - HB3 ARG+ 22 14.17 +/- 1.17 6.966% * 12.9194% (0.35 0.02 0.02) = 5.475% T HG3 LYS+ 60 - HB3 ARG+ 22 14.85 +/- 1.37 4.561% * 15.4673% (0.42 0.02 0.02) = 4.293% HG13 ILE 48 - HB3 ARG+ 22 16.50 +/- 1.05 2.818% * 19.1029% (0.52 0.02 0.02) = 3.275% HG LEU 90 - HB3 ARG+ 22 20.24 +/- 1.65 0.785% * 3.7304% (0.10 0.02 0.02) = 0.178% Distance limit 5.37 A violated in 20 structures by 4.97 A, eliminated. Peak unassigned. Peak 2167 (1.24, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2168 (1.24, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2169 (0.90, 2.15, 31.04 ppm): 22 chemical-shift based assignments, quality = 0.943, support = 4.24, residual support = 99.2: O QG1 VAL 47 - HB VAL 47 2.12 +/- 0.02 98.653% * 95.0932% (0.94 4.24 99.24) = 99.996% kept QD1 LEU 67 - HB3 GLU- 75 4.66 +/- 0.45 1.101% * 0.2843% (0.60 0.02 6.63) = 0.003% QG2 VAL 40 - HB VAL 47 7.08 +/- 0.73 0.088% * 0.4370% (0.92 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 GLU- 75 6.98 +/- 0.49 0.085% * 0.0877% (0.18 0.02 0.95) = 0.000% QD1 LEU 67 - HB VAL 47 9.67 +/- 0.54 0.012% * 0.4528% (0.95 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 GLU- 75 9.46 +/- 0.69 0.014% * 0.2744% (0.58 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 GLU- 75 10.66 +/- 0.58 0.006% * 0.2818% (0.59 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 47 12.11 +/- 1.18 0.003% * 0.3111% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 GLU- 75 10.98 +/- 1.52 0.010% * 0.1067% (0.22 0.02 0.02) = 0.000% QG2 VAL 80 - HB VAL 47 11.62 +/- 1.17 0.004% * 0.2204% (0.46 0.02 0.02) = 0.000% QG2 VAL 125 - HB3 GLU- 75 10.34 +/- 0.92 0.009% * 0.0970% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 GLU- 75 14.66 +/- 2.57 0.002% * 0.2818% (0.59 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 47 12.35 +/- 1.34 0.003% * 0.1398% (0.29 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 47 14.67 +/- 1.21 0.001% * 0.4370% (0.92 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 GLU- 75 13.17 +/- 0.84 0.002% * 0.1953% (0.41 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 GLU- 75 12.87 +/- 1.11 0.002% * 0.1384% (0.29 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 GLU- 75 15.94 +/- 0.75 0.001% * 0.2744% (0.58 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 GLU- 75 13.65 +/- 1.00 0.002% * 0.0439% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 47 19.42 +/- 2.87 0.000% * 0.1700% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 47 24.09 +/- 3.99 0.000% * 0.4488% (0.94 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 47 19.44 +/- 1.81 0.000% * 0.1545% (0.32 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB VAL 47 18.31 +/- 1.57 0.000% * 0.0699% (0.15 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2170 (0.74, 2.15, 31.03 ppm): 14 chemical-shift based assignments, quality = 0.16, support = 1.08, residual support = 6.84: HG3 LYS+ 44 - HB VAL 47 4.25 +/- 1.36 41.765% * 26.1740% (0.30 1.98 12.61) = 54.202% kept QD1 ILE 68 - HB3 GLU- 75 4.36 +/- 0.07 21.492% * 21.4616% (0.54 0.89 0.95) = 22.870% HG3 LYS+ 66 - HB3 GLU- 75 4.46 +/- 0.94 30.770% * 13.0601% (0.57 0.51 0.37) = 19.926% HG LEU 74 - HB3 GLU- 75 6.78 +/- 0.46 1.688% * 34.5118% (0.28 2.72 0.97) = 2.889% QG2 ILE 48 - HB VAL 47 6.13 +/- 0.58 2.568% * 0.5085% (0.57 0.02 21.74) = 0.065% QG1 VAL 40 - HB VAL 47 8.66 +/- 1.14 0.489% * 0.7666% (0.86 0.02 0.02) = 0.019% HG3 LYS+ 66 - HB VAL 47 9.86 +/- 1.25 0.222% * 0.8379% (0.94 0.02 0.02) = 0.009% QG2 ILE 101 - HB VAL 47 8.29 +/- 0.54 0.477% * 0.3333% (0.37 0.02 0.02) = 0.008% QD1 ILE 68 - HB VAL 47 10.23 +/- 0.92 0.154% * 0.7891% (0.88 0.02 0.02) = 0.006% QG1 VAL 40 - HB3 GLU- 75 9.75 +/- 1.17 0.232% * 0.4673% (0.52 0.02 0.02) = 0.005% HG3 LYS+ 44 - HB3 GLU- 75 11.66 +/- 1.04 0.061% * 0.1608% (0.18 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 GLU- 75 13.88 +/- 1.35 0.027% * 0.3099% (0.35 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 GLU- 75 12.63 +/- 0.68 0.041% * 0.2031% (0.23 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 47 15.09 +/- 0.89 0.013% * 0.4161% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.09 A, kept. Peak 2171 (0.11, 2.15, 31.01 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 4.29, residual support = 99.2: O T QG2 VAL 47 - HB VAL 47 2.12 +/- 0.01 99.994% * 99.7229% (0.95 4.29 99.24) = 100.000% kept T QG2 VAL 47 - HB3 GLU- 75 11.03 +/- 0.93 0.006% * 0.2771% (0.56 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2172 (8.39, 2.01, 30.52 ppm): 8 chemical-shift based assignments, quality = 0.191, support = 2.51, residual support = 4.3: HN LYS+ 108 - HB3 GLU- 107 3.53 +/- 0.37 99.847% * 93.3097% (0.19 2.51 4.30) = 100.000% kept HN GLY 71 - HB3 GLU- 75 11.65 +/- 0.53 0.088% * 0.2899% (0.07 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLU- 75 14.13 +/- 1.74 0.060% * 0.1326% (0.03 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLU- 107 20.38 +/- 2.43 0.004% * 1.6274% (0.42 0.02 0.02) = 0.000% HN GLY 71 - HB2 HIS+ 14 27.76 +/- 1.14 0.000% * 1.8810% (0.48 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLU- 10 27.54 +/- 1.86 0.001% * 1.3031% (0.33 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 HIS+ 14 39.37 +/- 2.30 0.000% * 0.8603% (0.22 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLU- 10 42.73 +/- 2.46 0.000% * 0.5960% (0.15 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2173 (8.29, 1.93, 30.53 ppm): 30 chemical-shift based assignments, quality = 0.468, support = 0.012, residual support = 0.012: HN ALA 91 - HB2 GLU- 10 9.07 +/- 1.85 25.575% * 9.9942% (0.78 0.02 0.02) = 60.113% kept HN GLN 16 - HB2 GLU- 10 8.65 +/- 1.34 27.431% * 3.1122% (0.24 0.02 0.02) = 20.078% HN ASN 89 - HB2 GLU- 10 12.60 +/- 2.18 3.742% * 9.0633% (0.71 0.02 0.02) = 7.976% HN ASP- 28 - HB3 ARG+ 53 9.03 +/- 1.09 23.478% * 1.3474% (0.10 0.02 0.02) = 7.439% HN VAL 99 - HB3 GLN 102 11.64 +/- 0.49 5.441% * 1.0956% (0.09 0.02 0.02) = 1.402% HN VAL 99 - HB3 ARG+ 53 10.32 +/- 0.67 9.693% * 0.3780% (0.03 0.02 0.02) = 0.862% HN VAL 99 - HB2 GLU- 75 13.72 +/- 0.82 1.801% * 1.6277% (0.13 0.02 0.02) = 0.690% HN VAL 99 - HB3 GLU- 109 15.88 +/- 2.73 1.700% * 1.4334% (0.11 0.02 0.02) = 0.573% HN ASP- 28 - HB3 GLN 102 18.50 +/- 0.81 0.298% * 3.9057% (0.30 0.02 0.02) = 0.274% HN ASN 89 - HB2 GLU- 75 22.32 +/- 1.05 0.103% * 4.2509% (0.33 0.02 0.02) = 0.103% HN ASP- 28 - HB2 GLU- 10 26.76 +/- 1.75 0.029% * 12.3708% (0.96 0.02 0.02) = 0.085% HN ASP- 28 - HB2 GLU- 75 24.55 +/- 1.12 0.056% * 5.8023% (0.45 0.02 0.02) = 0.077% HN ASP- 28 - HB3 GLU- 109 25.46 +/- 2.89 0.053% * 5.1098% (0.40 0.02 0.02) = 0.063% HN ALA 91 - HB2 GLU- 75 26.24 +/- 0.88 0.037% * 4.6876% (0.36 0.02 0.02) = 0.041% HN VAL 99 - HD3 LYS+ 63 21.06 +/- 1.48 0.143% * 1.1248% (0.09 0.02 0.02) = 0.038% HN ASP- 28 - HD3 LYS+ 63 27.07 +/- 1.17 0.030% * 4.0096% (0.31 0.02 0.02) = 0.029% HN VAL 99 - HB2 GLU- 10 27.17 +/- 1.82 0.029% * 3.4703% (0.27 0.02 0.02) = 0.024% HN ASN 89 - HB3 GLN 102 27.26 +/- 1.63 0.034% * 2.8615% (0.22 0.02 0.02) = 0.023% HN ALA 91 - HB3 ARG+ 53 23.58 +/- 0.71 0.067% * 1.0885% (0.08 0.02 0.02) = 0.017% HN ASN 89 - HB3 ARG+ 53 23.91 +/- 1.18 0.068% * 0.9871% (0.08 0.02 0.02) = 0.016% HN ALA 91 - HB3 GLN 102 29.11 +/- 0.90 0.021% * 3.1554% (0.25 0.02 0.02) = 0.015% HN ASN 89 - HB3 GLU- 109 30.46 +/- 1.95 0.015% * 3.7436% (0.29 0.02 0.02) = 0.014% HN ASN 89 - HD3 LYS+ 63 29.42 +/- 1.65 0.019% * 2.9376% (0.23 0.02 0.02) = 0.013% HN ALA 91 - HD3 LYS+ 63 31.83 +/- 1.62 0.012% * 3.2393% (0.25 0.02 0.02) = 0.009% HN ALA 91 - HB3 GLU- 109 33.50 +/- 2.44 0.009% * 4.1281% (0.32 0.02 0.02) = 0.008% HN GLN 16 - HB2 GLU- 75 29.41 +/- 0.97 0.019% * 1.4597% (0.11 0.02 0.02) = 0.006% HN GLN 16 - HB3 ARG+ 53 23.63 +/- 0.78 0.066% * 0.3390% (0.03 0.02 0.02) = 0.005% HN GLN 16 - HB3 GLN 102 30.76 +/- 0.86 0.015% * 0.9826% (0.08 0.02 0.02) = 0.003% HN GLN 16 - HD3 LYS+ 63 32.76 +/- 1.55 0.010% * 1.0087% (0.08 0.02 0.02) = 0.002% HN GLN 16 - HB3 GLU- 109 36.55 +/- 2.55 0.005% * 1.2855% (0.10 0.02 0.02) = 0.002% Distance limit 5.05 A violated in 20 structures by 4.01 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 30.20 +/- 2.29 100.000% *100.0000% (0.60 0.02 0.02) = 100.000% kept Distance limit 4.97 A violated in 20 structures by 25.23 A, eliminated. Peak unassigned. Peak 2176 (4.75, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2177 (4.75, 3.06, 30.41 ppm): 2 chemical-shift based assignments, quality = 0.0408, support = 1.46, residual support = 4.27: HA ASN 15 - HB3 HIS+ 14 4.22 +/- 0.07 99.881% * 98.9536% (0.04 1.46 4.27) = 99.999% kept HA LYS+ 20 - HB3 HIS+ 14 13.00 +/- 0.34 0.119% * 1.0464% (0.03 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 2178 (4.58, 3.03, 30.52 ppm): 5 chemical-shift based assignments, quality = 0.148, support = 0.0194, residual support = 0.0194: HA LEU 17 - HB3 HIS+ 14 9.59 +/- 0.25 99.148% * 5.6592% (0.15 0.02 0.02) = 96.969% kept HA LYS+ 78 - HB3 HIS+ 14 27.34 +/- 0.93 0.192% * 33.8577% (0.91 0.02 0.02) = 1.125% HA LYS+ 55 - HB3 HIS+ 14 24.95 +/- 1.21 0.338% * 15.0786% (0.41 0.02 0.02) = 0.882% HA LYS+ 72 - HB3 HIS+ 14 30.74 +/- 0.68 0.093% * 32.8935% (0.89 0.02 0.02) = 0.531% HA ASP- 25 - HB3 HIS+ 14 26.50 +/- 0.62 0.228% * 12.5110% (0.34 0.02 0.02) = 0.494% Distance limit 3.92 A violated in 20 structures by 5.68 A, eliminated. Peak unassigned. Peak 2179 (4.27, 2.11, 30.73 ppm): 48 chemical-shift based assignments, quality = 0.592, support = 3.19, residual support = 10.6: O HA GLU- 75 - HB3 GLU- 75 2.63 +/- 0.14 91.469% * 91.2658% (0.59 3.19 10.64) = 99.977% kept HA CYS 121 - HB3 GLU- 75 5.48 +/- 1.48 4.457% * 0.1868% (0.19 0.02 0.02) = 0.010% HA ASN 76 - HB3 GLU- 75 5.69 +/- 0.28 1.152% * 0.3916% (0.41 0.02 0.02) = 0.005% HA VAL 122 - HB3 GLU- 75 6.61 +/- 0.98 0.513% * 0.4396% (0.45 0.02 0.02) = 0.003% HB3 CYS 121 - HB3 GLU- 75 6.98 +/- 1.52 0.646% * 0.2714% (0.28 0.02 0.02) = 0.002% HA VAL 65 - HB3 GLU- 75 7.96 +/- 0.57 0.130% * 0.5842% (0.60 0.02 0.02) = 0.001% HA GLU- 64 - HB3 GLU- 75 8.57 +/- 0.49 0.082% * 0.5842% (0.60 0.02 0.02) = 0.001% HD3 PRO 59 - HB VAL 47 6.75 +/- 1.28 0.821% * 0.0370% (0.04 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 9.60 +/- 1.37 0.062% * 0.4158% (0.43 0.02 0.02) = 0.000% HA VAL 65 - HB VAL 47 7.13 +/- 1.15 0.384% * 0.0387% (0.04 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 75 13.73 +/- 0.91 0.005% * 0.5588% (0.58 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 75 14.69 +/- 1.21 0.003% * 0.5588% (0.58 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 GLU- 75 14.79 +/- 0.90 0.003% * 0.5588% (0.58 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 75 15.77 +/- 1.98 0.004% * 0.4158% (0.43 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 47 9.94 +/- 0.54 0.035% * 0.0370% (0.04 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 75 12.49 +/- 1.75 0.012% * 0.0934% (0.10 0.02 0.02) = 0.000% HA GLU- 64 - HB VAL 47 10.89 +/- 1.30 0.024% * 0.0387% (0.04 0.02 0.02) = 0.000% HA PRO 59 - HB VAL 47 9.64 +/- 1.12 0.054% * 0.0137% (0.01 0.02 0.02) = 0.000% HB3 SER 49 - HB VAL 47 8.57 +/- 0.43 0.084% * 0.0085% (0.01 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 75 15.52 +/- 1.76 0.003% * 0.2065% (0.21 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 75 16.21 +/- 1.81 0.003% * 0.2065% (0.21 0.02 0.02) = 0.000% HA GLU- 75 - HB VAL 47 12.31 +/- 0.77 0.010% * 0.0379% (0.04 0.02 0.02) = 0.000% HA GLU- 56 - HB VAL 47 12.26 +/- 1.08 0.011% * 0.0291% (0.03 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 75 21.80 +/- 0.71 0.000% * 0.5429% (0.56 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 75 22.00 +/- 0.72 0.000% * 0.5588% (0.58 0.02 0.02) = 0.000% HA VAL 94 - HB VAL 47 14.94 +/- 1.18 0.003% * 0.0360% (0.04 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 75 23.24 +/- 1.28 0.000% * 0.4396% (0.45 0.02 0.02) = 0.000% HA GLU- 54 - HB VAL 47 11.64 +/- 0.82 0.014% * 0.0062% (0.01 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 19.41 +/- 1.33 0.001% * 0.1280% (0.13 0.02 0.02) = 0.000% HA SER 85 - HB VAL 47 16.50 +/- 1.47 0.002% * 0.0370% (0.04 0.02 0.02) = 0.000% HA ASN 76 - HB VAL 47 16.10 +/- 1.38 0.002% * 0.0259% (0.03 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 75 24.64 +/- 1.11 0.000% * 0.3916% (0.41 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 20.80 +/- 0.91 0.000% * 0.0934% (0.10 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLU- 75 21.22 +/- 1.35 0.000% * 0.0934% (0.10 0.02 0.02) = 0.000% HA ARG+ 84 - HB VAL 47 18.14 +/- 0.90 0.001% * 0.0370% (0.04 0.02 0.02) = 0.000% HA VAL 122 - HB VAL 47 19.35 +/- 1.03 0.001% * 0.0291% (0.03 0.02 0.02) = 0.000% HA ASN 119 - HB VAL 47 21.02 +/- 2.41 0.000% * 0.0275% (0.03 0.02 0.02) = 0.000% HA LEU 90 - HB VAL 47 20.01 +/- 1.24 0.001% * 0.0259% (0.03 0.02 0.02) = 0.000% HB3 CYS 121 - HB VAL 47 19.35 +/- 1.85 0.001% * 0.0180% (0.02 0.02 0.02) = 0.000% HA CYS 121 - HB VAL 47 18.16 +/- 1.63 0.001% * 0.0124% (0.01 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 31.86 +/- 1.71 0.000% * 0.3427% (0.35 0.02 0.02) = 0.000% HA GLU- 107 - HB VAL 47 21.49 +/- 2.02 0.000% * 0.0275% (0.03 0.02 0.02) = 0.000% HA ASP- 36 - HB VAL 47 17.26 +/- 1.10 0.001% * 0.0062% (0.01 0.02 0.02) = 0.000% HA THR 106 - HB VAL 47 20.30 +/- 1.24 0.000% * 0.0137% (0.01 0.02 0.02) = 0.000% HA LYS+ 108 - HB VAL 47 19.71 +/- 2.16 0.001% * 0.0062% (0.01 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 75 31.51 +/- 1.31 0.000% * 0.0934% (0.10 0.02 0.02) = 0.000% HA ALA 11 - HB VAL 47 25.55 +/- 1.42 0.000% * 0.0227% (0.02 0.02 0.02) = 0.000% HA GLU- 10 - HB VAL 47 25.81 +/- 1.23 0.000% * 0.0062% (0.01 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 2181 (4.23, 1.91, 30.50 ppm): 80 chemical-shift based assignments, quality = 0.57, support = 3.36, residual support = 13.5: O T HA GLU- 10 - HB2 GLU- 10 2.72 +/- 0.26 87.117% * 80.1690% (0.57 3.36 13.49) = 99.964% kept HA PRO 59 - HB3 GLN 102 6.10 +/- 1.82 2.648% * 0.2886% (0.35 0.02 0.58) = 0.011% HA GLU- 54 - HB3 ARG+ 53 5.34 +/- 0.36 1.863% * 0.2789% (0.33 0.02 39.26) = 0.007% HA ALA 11 - HB2 GLU- 10 5.30 +/- 0.69 2.189% * 0.2185% (0.26 0.02 5.60) = 0.007% HA SER 49 - HB3 ARG+ 53 6.16 +/- 0.76 1.095% * 0.3110% (0.37 0.02 0.02) = 0.005% T HA ASN 76 - HB2 GLU- 75 4.64 +/- 0.27 4.117% * 0.0548% (0.07 0.02 0.02) = 0.003% T HA GLU- 12 - HB2 GLU- 10 7.98 +/- 0.77 0.161% * 0.3651% (0.44 0.02 0.02) = 0.001% HA PRO 59 - HB3 ARG+ 53 8.83 +/- 0.88 0.106% * 0.2012% (0.24 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLN 102 11.20 +/- 1.78 0.038% * 0.4001% (0.48 0.02 0.02) = 0.000% HA GLU- 56 - HB3 ARG+ 53 8.20 +/- 0.85 0.153% * 0.0865% (0.10 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ARG+ 53 9.05 +/- 0.74 0.088% * 0.1460% (0.17 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLN 102 11.54 +/- 1.75 0.028% * 0.4221% (0.50 0.02 0.02) = 0.000% T HA ASN 119 - HB2 GLU- 75 8.44 +/- 1.66 0.224% * 0.0496% (0.06 0.02 0.02) = 0.000% HA SER 49 - HB3 GLN 102 11.42 +/- 1.02 0.021% * 0.4462% (0.53 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLN 102 11.42 +/- 1.46 0.021% * 0.4001% (0.48 0.02 0.02) = 0.000% HA ALA 42 - HD3 LYS+ 63 13.81 +/- 1.66 0.008% * 0.5128% (0.61 0.02 0.02) = 0.000% T HA GLU- 18 - HB2 GLU- 10 13.64 +/- 1.39 0.006% * 0.5303% (0.63 0.02 0.02) = 0.000% HA PRO 59 - HD3 LYS+ 63 13.44 +/- 1.20 0.007% * 0.3347% (0.40 0.02 0.02) = 0.000% HA SER 49 - HD3 LYS+ 63 14.78 +/- 0.91 0.004% * 0.5174% (0.62 0.02 0.02) = 0.000% HB3 SER 49 - HD3 LYS+ 63 13.67 +/- 1.37 0.008% * 0.2429% (0.29 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLN 102 12.21 +/- 1.55 0.014% * 0.1377% (0.16 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 GLU- 75 12.98 +/- 1.88 0.013% * 0.1441% (0.17 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLN 102 13.36 +/- 1.18 0.008% * 0.2095% (0.25 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 75 12.39 +/- 0.77 0.011% * 0.1520% (0.18 0.02 0.02) = 0.000% HA ALA 42 - HB3 ARG+ 53 14.95 +/- 0.69 0.004% * 0.3083% (0.37 0.02 0.02) = 0.000% HA ASN 76 - HD3 LYS+ 63 14.72 +/- 1.75 0.005% * 0.1765% (0.21 0.02 0.02) = 0.000% HA ASN 119 - HD3 LYS+ 63 17.11 +/- 3.80 0.004% * 0.1597% (0.19 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLN 102 17.98 +/- 1.29 0.001% * 0.4422% (0.53 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLN 102 16.02 +/- 1.57 0.003% * 0.1522% (0.18 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLN 102 14.67 +/- 0.97 0.004% * 0.1241% (0.15 0.02 0.02) = 0.000% HA GLU- 18 - HB3 ARG+ 53 17.43 +/- 0.75 0.001% * 0.3103% (0.37 0.02 0.02) = 0.000% HA LYS+ 108 - HD3 LYS+ 63 20.53 +/- 3.14 0.001% * 0.4640% (0.55 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 75 16.28 +/- 1.73 0.003% * 0.1039% (0.12 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 75 17.58 +/- 1.25 0.002% * 0.1592% (0.19 0.02 0.02) = 0.000% HA GLU- 54 - HD3 LYS+ 63 20.80 +/- 1.35 0.001% * 0.4640% (0.55 0.02 0.02) = 0.000% T HA ASP- 82 - HB2 GLU- 75 13.79 +/- 0.65 0.006% * 0.0401% (0.05 0.02 0.02) = 0.000% HA GLU- 109 - HD3 LYS+ 63 21.03 +/- 1.46 0.000% * 0.4894% (0.59 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLN 102 18.74 +/- 2.79 0.002% * 0.1377% (0.16 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ARG+ 53 20.46 +/- 2.82 0.001% * 0.2942% (0.35 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 ARG+ 53 20.23 +/- 2.00 0.001% * 0.2789% (0.33 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 GLU- 75 16.21 +/- 2.17 0.003% * 0.0496% (0.06 0.02 0.02) = 0.000% HA GLU- 56 - HD3 LYS+ 63 19.02 +/- 1.87 0.001% * 0.1438% (0.17 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 75 19.07 +/- 1.32 0.001% * 0.1606% (0.19 0.02 0.02) = 0.000% HA GLU- 107 - HD3 LYS+ 63 21.44 +/- 3.36 0.001% * 0.1597% (0.19 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 10 24.56 +/- 2.24 0.000% * 0.5268% (0.63 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLN 102 23.77 +/- 0.93 0.000% * 0.4452% (0.53 0.02 0.02) = 0.000% HA GLU- 18 - HD3 LYS+ 63 25.64 +/- 1.51 0.000% * 0.5162% (0.62 0.02 0.02) = 0.000% HA ASP- 82 - HD3 LYS+ 63 21.39 +/- 2.26 0.000% * 0.1290% (0.15 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 20.05 +/- 1.51 0.001% * 0.0754% (0.09 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 75 21.93 +/- 1.19 0.000% * 0.1441% (0.17 0.02 0.02) = 0.000% T HA GLU- 18 - HB2 GLU- 75 22.69 +/- 1.01 0.000% * 0.1603% (0.19 0.02 0.02) = 0.000% HA ASN 76 - HB3 ARG+ 53 21.76 +/- 1.36 0.000% * 0.1061% (0.13 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ARG+ 53 21.17 +/- 2.06 0.000% * 0.0960% (0.11 0.02 0.02) = 0.000% T HA ASP- 82 - HB2 GLU- 10 23.40 +/- 2.67 0.000% * 0.1325% (0.16 0.02 0.02) = 0.000% HA GLU- 12 - HB3 ARG+ 53 25.72 +/- 1.16 0.000% * 0.2136% (0.26 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLN 102 23.47 +/- 1.51 0.000% * 0.1113% (0.13 0.02 0.02) = 0.000% HA GLU- 10 - HB3 ARG+ 53 28.97 +/- 1.47 0.000% * 0.2789% (0.33 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 10 32.04 +/- 1.55 0.000% * 0.5315% (0.64 0.02 0.02) = 0.000% HA ASN 119 - HB3 ARG+ 53 26.02 +/- 2.60 0.000% * 0.0960% (0.11 0.02 0.02) = 0.000% HA GLU- 12 - HD3 LYS+ 63 32.91 +/- 2.58 0.000% * 0.3554% (0.42 0.02 0.02) = 0.000% HA ASP- 82 - HB3 ARG+ 53 25.32 +/- 0.87 0.000% * 0.0776% (0.09 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLN 102 32.67 +/- 1.76 0.000% * 0.3065% (0.37 0.02 0.02) = 0.000% T HA GLU- 56 - HB2 GLU- 75 24.11 +/- 1.37 0.000% * 0.0447% (0.05 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 10 35.52 +/- 1.56 0.000% * 0.4767% (0.57 0.02 0.02) = 0.000% HA ALA 11 - HB3 ARG+ 53 28.87 +/- 1.26 0.000% * 0.1279% (0.15 0.02 0.02) = 0.000% HA GLU- 10 - HD3 LYS+ 63 36.21 +/- 2.10 0.000% * 0.4640% (0.55 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 10 32.37 +/- 1.65 0.000% * 0.2496% (0.30 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLN 102 35.19 +/- 1.40 0.000% * 0.4001% (0.48 0.02 0.02) = 0.000% T HA ASN 76 - HB2 GLU- 10 31.47 +/- 2.30 0.000% * 0.1813% (0.22 0.02 0.02) = 0.000% T HA GLU- 12 - HB2 GLU- 75 30.89 +/- 2.26 0.000% * 0.1103% (0.13 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 10 36.47 +/- 1.64 0.000% * 0.3438% (0.41 0.02 0.02) = 0.000% T HA GLU- 10 - HB2 GLU- 75 32.18 +/- 1.42 0.000% * 0.1441% (0.17 0.02 0.02) = 0.000% HA ALA 11 - HD3 LYS+ 63 35.40 +/- 2.42 0.000% * 0.2127% (0.25 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 10 41.17 +/- 3.01 0.000% * 0.5028% (0.60 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLN 102 35.29 +/- 1.33 0.000% * 0.1834% (0.22 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 GLU- 10 41.89 +/- 2.93 0.000% * 0.4767% (0.57 0.02 0.02) = 0.000% T HA GLU- 56 - HB2 GLU- 10 35.52 +/- 2.23 0.000% * 0.1478% (0.18 0.02 0.02) = 0.000% T HA ASN 119 - HB2 GLU- 10 36.23 +/- 3.03 0.000% * 0.1640% (0.20 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 75 32.49 +/- 1.81 0.000% * 0.0660% (0.08 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 GLU- 10 44.82 +/- 2.95 0.000% * 0.1640% (0.20 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2188 (3.20, 3.20, 30.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2196 (3.02, 3.02, 30.54 ppm): 1 diagonal assignment: HB3 HIS+ 14 - HB3 HIS+ 14 (0.86) kept Peak 2211 (2.24, 2.01, 30.52 ppm): 76 chemical-shift based assignments, quality = 0.559, support = 1.53, residual support = 8.94: O HG3 GLU- 10 - HB3 GLU- 10 2.92 +/- 0.14 23.410% * 60.5106% (0.84 2.31 13.49) = 66.266% kept O HG3 GLU- 107 - HB3 GLU- 107 2.60 +/- 0.24 48.388% * 11.2574% (0.36 1.00 1.24) = 25.482% HG2 PRO 112 - HB3 GLU- 75 2.90 +/- 0.32 26.925% * 6.5407% (0.19 1.13 5.24) = 8.238% HG3 GLU- 109 - HB3 GLU- 107 7.72 +/- 1.40 0.143% * 0.5011% (0.81 0.02 0.02) = 0.003% HG3 GLU- 18 - HB2 HIS+ 14 6.57 +/- 0.46 0.189% * 0.3449% (0.56 0.02 0.02) = 0.003% HB3 ASN 15 - HB2 HIS+ 14 6.91 +/- 0.19 0.127% * 0.4750% (0.77 0.02 4.27) = 0.003% HG3 GLN 16 - HB3 GLU- 10 6.35 +/- 1.95 0.623% * 0.0749% (0.12 0.02 0.02) = 0.002% HG3 GLN 102 - HB3 GLU- 107 10.34 +/- 1.93 0.023% * 0.4356% (0.70 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 10 10.65 +/- 1.31 0.014% * 0.4624% (0.75 0.02 0.02) = 0.000% HG3 GLN 16 - HB2 HIS+ 14 8.59 +/- 1.47 0.071% * 0.0770% (0.12 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 75 9.49 +/- 1.36 0.029% * 0.0843% (0.14 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 10 13.53 +/- 2.61 0.005% * 0.4821% (0.78 0.02 0.02) = 0.000% HG3 GLU- 10 - HB2 HIS+ 14 13.12 +/- 1.44 0.003% * 0.5380% (0.87 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 HIS+ 14 12.44 +/- 0.58 0.004% * 0.4952% (0.80 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 GLU- 75 10.43 +/- 1.17 0.013% * 0.0890% (0.14 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 10 12.77 +/- 0.75 0.003% * 0.3358% (0.54 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 GLU- 107 15.61 +/- 2.23 0.002% * 0.4600% (0.74 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 107 15.81 +/- 1.50 0.001% * 0.5982% (0.96 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 75 12.89 +/- 1.75 0.005% * 0.0970% (0.16 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 75 10.99 +/- 0.72 0.008% * 0.0512% (0.08 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 107 16.57 +/- 2.37 0.001% * 0.2646% (0.43 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 75 11.97 +/- 1.02 0.005% * 0.0477% (0.08 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 107 17.69 +/- 1.91 0.001% * 0.2452% (0.40 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 107 17.29 +/- 2.37 0.001% * 0.1852% (0.30 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 HIS+ 14 19.02 +/- 1.10 0.000% * 0.2992% (0.48 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 HIS+ 14 21.68 +/- 1.74 0.000% * 0.4933% (0.79 0.02 0.02) = 0.000% HG3 MET 97 - HB2 HIS+ 14 19.59 +/- 0.72 0.000% * 0.2338% (0.38 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 GLU- 107 24.12 +/- 2.68 0.000% * 0.5880% (0.95 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 107 24.18 +/- 2.59 0.000% * 0.5538% (0.89 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 107 24.77 +/- 2.60 0.000% * 0.5204% (0.84 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 75 16.79 +/- 2.11 0.001% * 0.0436% (0.07 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 107 22.56 +/- 2.66 0.000% * 0.2466% (0.40 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 10 22.02 +/- 1.52 0.000% * 0.2276% (0.37 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 75 16.88 +/- 0.81 0.001% * 0.0474% (0.08 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 HIS+ 14 26.88 +/- 3.06 0.000% * 0.5574% (0.90 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 75 18.37 +/- 2.15 0.001% * 0.0358% (0.06 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 HIS+ 14 27.05 +/- 2.86 0.000% * 0.5250% (0.85 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 107 25.34 +/- 1.66 0.000% * 0.3156% (0.51 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 107 27.02 +/- 4.83 0.000% * 0.1852% (0.30 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 75 19.60 +/- 1.03 0.000% * 0.0611% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 HIS+ 14 26.12 +/- 1.45 0.000% * 0.2324% (0.37 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 10 27.72 +/- 1.66 0.000% * 0.2913% (0.47 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 75 19.53 +/- 1.29 0.000% * 0.0358% (0.06 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 HIS+ 14 30.15 +/- 0.91 0.000% * 0.4361% (0.70 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 75 24.02 +/- 0.82 0.000% * 0.1007% (0.16 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 10 31.72 +/- 1.63 0.000% * 0.4802% (0.77 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 HIS+ 14 32.54 +/- 1.02 0.000% * 0.5671% (0.91 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 GLU- 75 25.07 +/- 1.25 0.000% * 0.1138% (0.18 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 75 24.93 +/- 1.19 0.000% * 0.1072% (0.17 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 75 25.01 +/- 1.25 0.000% * 0.1011% (0.16 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 HIS+ 14 31.52 +/- 1.02 0.000% * 0.4130% (0.67 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 10 33.37 +/- 1.85 0.000% * 0.5521% (0.89 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 HIS+ 14 27.76 +/- 1.47 0.000% * 0.1755% (0.28 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 HIS+ 14 29.58 +/- 0.95 0.000% * 0.2509% (0.40 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 75 24.68 +/- 0.77 0.000% * 0.0704% (0.11 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 107 34.31 +/- 2.68 0.000% * 0.3639% (0.59 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 GLU- 10 36.89 +/- 2.73 0.000% * 0.5427% (0.87 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 GLU- 10 35.09 +/- 1.78 0.000% * 0.4245% (0.68 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 10 37.00 +/- 2.54 0.000% * 0.5111% (0.82 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 107 37.40 +/- 3.04 0.000% * 0.5011% (0.81 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 75 28.02 +/- 0.87 0.000% * 0.0970% (0.16 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 107 37.58 +/- 2.06 0.000% * 0.5224% (0.84 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 10 36.07 +/- 1.74 0.000% * 0.4020% (0.65 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 HIS+ 14 39.02 +/- 3.26 0.000% * 0.4750% (0.77 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 10 33.90 +/- 1.57 0.000% * 0.2263% (0.36 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 10 34.63 +/- 1.88 0.000% * 0.2442% (0.39 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 75 32.07 +/- 2.62 0.000% * 0.1098% (0.18 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 10 39.40 +/- 8.39 0.000% * 0.1709% (0.28 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 10 41.75 +/- 3.13 0.000% * 0.4624% (0.75 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 107 43.81 +/- 3.28 0.000% * 0.5675% (0.91 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 10 35.83 +/- 1.78 0.000% * 0.1709% (0.28 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 HIS+ 14 40.67 +/- 2.74 0.000% * 0.2134% (0.34 0.02 0.02) = 0.000% HG3 MET 126 - HB2 HIS+ 14 42.00 +/- 6.17 0.000% * 0.1755% (0.28 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 GLU- 75 28.64 +/- 1.24 0.000% * 0.0157% (0.03 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 10 44.69 +/- 2.61 0.000% * 0.2078% (0.33 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 GLU- 107 39.90 +/- 3.06 0.000% * 0.0812% (0.13 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2212 (2.22, 1.92, 30.53 ppm): 108 chemical-shift based assignments, quality = 0.297, support = 2.17, residual support = 21.5: O HG3 GLN 102 - HB3 GLN 102 2.66 +/- 0.23 23.185% * 56.9571% (0.51 3.72 36.85) = 58.338% kept O HG3 GLU- 10 - HB2 GLU- 10 2.42 +/- 0.14 38.429% * 24.3910% (0.41 2.00 13.49) = 41.407% HG2 PRO 112 - HB2 GLU- 75 3.15 +/- 0.83 18.001% * 0.1935% (0.32 0.02 5.24) = 0.154% O HG3 GLU- 109 - HB3 GLU- 109 2.79 +/- 0.25 18.494% * 0.1046% (0.17 0.02 13.53) = 0.085% HG3 GLN 16 - HB2 GLU- 10 6.48 +/- 2.10 0.840% * 0.2636% (0.44 0.02 0.02) = 0.010% HG3 GLU- 64 - HD3 LYS+ 63 6.49 +/- 0.85 0.163% * 0.1505% (0.25 0.02 21.35) = 0.001% HA1 GLY 58 - HB3 ARG+ 53 5.65 +/- 0.82 0.422% * 0.0474% (0.08 0.02 0.62) = 0.001% HG2 GLU- 64 - HB3 GLN 102 7.55 +/- 1.59 0.073% * 0.2667% (0.44 0.02 0.02) = 0.001% HG2 GLU- 64 - HD3 LYS+ 63 7.34 +/- 1.03 0.077% * 0.2368% (0.39 0.02 21.35) = 0.001% HB3 PRO 52 - HB3 ARG+ 53 6.57 +/- 0.27 0.097% * 0.1165% (0.19 0.02 5.70) = 0.000% HG3 GLU- 64 - HB3 GLN 102 8.39 +/- 1.64 0.045% * 0.1695% (0.28 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 109 9.37 +/- 2.08 0.041% * 0.1081% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLN 102 8.34 +/- 1.02 0.028% * 0.1181% (0.20 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLN 102 12.03 +/- 2.56 0.008% * 0.2958% (0.49 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLU- 75 10.43 +/- 1.54 0.011% * 0.1931% (0.32 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 ARG+ 53 9.02 +/- 0.51 0.015% * 0.1188% (0.20 0.02 0.02) = 0.000% HB3 ASN 15 - HB2 GLU- 10 10.58 +/- 1.60 0.009% * 0.1709% (0.28 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 GLU- 75 10.62 +/- 1.30 0.007% * 0.1684% (0.28 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 GLU- 10 12.82 +/- 1.10 0.002% * 0.4967% (0.83 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLN 102 12.78 +/- 1.53 0.003% * 0.3065% (0.51 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 GLU- 10 13.85 +/- 2.55 0.002% * 0.4129% (0.69 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 109 11.22 +/- 1.27 0.005% * 0.1084% (0.18 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 ARG+ 53 10.20 +/- 0.91 0.008% * 0.0697% (0.12 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 GLU- 75 11.15 +/- 0.94 0.005% * 0.1070% (0.18 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 ARG+ 53 10.45 +/- 0.87 0.007% * 0.0552% (0.09 0.02 0.02) = 0.000% HG3 MET 97 - HB2 GLU- 75 13.10 +/- 1.24 0.002% * 0.1735% (0.29 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 75 13.43 +/- 1.49 0.002% * 0.1867% (0.31 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 ARG+ 53 12.49 +/- 0.95 0.002% * 0.1228% (0.20 0.02 0.02) = 0.000% HG3 GLN 102 - HD3 LYS+ 63 14.86 +/- 1.76 0.001% * 0.2715% (0.45 0.02 0.02) = 0.000% HG3 MET 97 - HB3 ARG+ 53 13.12 +/- 1.76 0.002% * 0.1104% (0.18 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLN 102 15.05 +/- 0.85 0.001% * 0.2749% (0.46 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLN 102 15.54 +/- 0.98 0.001% * 0.2958% (0.49 0.02 0.02) = 0.000% HB2 GLU- 50 - HD3 LYS+ 63 15.84 +/- 1.29 0.001% * 0.2626% (0.44 0.02 0.02) = 0.000% HG3 MET 126 - HD3 LYS+ 63 26.74 +/- 6.18 0.001% * 0.2179% (0.36 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 ARG+ 53 13.85 +/- 1.31 0.001% * 0.1071% (0.18 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLN 102 16.59 +/- 1.19 0.000% * 0.2899% (0.48 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 LYS+ 63 16.95 +/- 1.49 0.000% * 0.2721% (0.45 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 ARG+ 53 13.81 +/- 1.37 0.001% * 0.0681% (0.11 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 GLU- 109 15.34 +/- 1.98 0.001% * 0.0943% (0.16 0.02 0.02) = 0.000% HG2 MET 126 - HD3 LYS+ 63 26.59 +/- 6.55 0.002% * 0.0538% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 63 14.87 +/- 0.88 0.001% * 0.1048% (0.17 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 GLN 102 16.27 +/- 1.20 0.000% * 0.1735% (0.29 0.02 0.02) = 0.000% HG3 MET 126 - HB2 GLU- 75 17.70 +/- 2.15 0.000% * 0.1549% (0.26 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLN 102 16.18 +/- 1.32 0.000% * 0.1374% (0.23 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 109 16.32 +/- 2.07 0.001% * 0.0599% (0.10 0.02 0.02) = 0.000% HG3 MET 97 - HD3 LYS+ 63 20.00 +/- 1.79 0.000% * 0.2440% (0.41 0.02 0.02) = 0.000% HG3 MET 97 - HB2 GLU- 10 22.25 +/- 1.98 0.000% * 0.4494% (0.75 0.02 0.02) = 0.000% HG3 GLU- 109 - HD3 LYS+ 63 21.64 +/- 2.15 0.000% * 0.2626% (0.44 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 ARG+ 53 18.55 +/- 0.79 0.000% * 0.1220% (0.20 0.02 0.02) = 0.000% HG3 GLU- 56 - HD3 LYS+ 63 20.14 +/- 2.15 0.000% * 0.1540% (0.26 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 GLU- 75 20.33 +/- 1.27 0.000% * 0.1867% (0.31 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 109 19.69 +/- 2.43 0.000% * 0.0972% (0.16 0.02 0.02) = 0.000% HG2 GLU- 56 - HD3 LYS+ 63 19.57 +/- 1.69 0.000% * 0.1220% (0.20 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 ARG+ 53 20.97 +/- 3.53 0.000% * 0.1188% (0.20 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 75 17.77 +/- 1.00 0.000% * 0.0746% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 63 22.49 +/- 0.99 0.000% * 0.2574% (0.43 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ARG+ 53 19.97 +/- 0.94 0.000% * 0.1231% (0.20 0.02 0.02) = 0.000% HG2 MET 126 - HB2 GLU- 75 17.79 +/- 2.13 0.000% * 0.0383% (0.06 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLN 102 26.74 +/- 3.84 0.000% * 0.2454% (0.41 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 109 22.75 +/- 4.52 0.000% * 0.0868% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 109 18.86 +/- 2.13 0.000% * 0.0418% (0.07 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 GLU- 10 27.86 +/- 1.70 0.000% * 0.4836% (0.81 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLN 102 25.90 +/- 0.86 0.000% * 0.3038% (0.51 0.02 0.02) = 0.000% HB3 PRO 35 - HD3 LYS+ 63 25.46 +/- 1.96 0.000% * 0.2242% (0.37 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 75 25.10 +/- 1.02 0.000% * 0.1830% (0.30 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 GLU- 75 25.60 +/- 1.02 0.000% * 0.1918% (0.32 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 GLU- 75 25.34 +/- 1.45 0.000% * 0.1594% (0.27 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 LYS+ 63 28.22 +/- 1.40 0.000% * 0.2697% (0.45 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 ARG+ 53 23.97 +/- 0.79 0.000% * 0.1014% (0.17 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLN 102 28.68 +/- 1.54 0.000% * 0.2526% (0.42 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 10 31.77 +/- 1.72 0.000% * 0.4740% (0.79 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 109 25.49 +/- 2.34 0.000% * 0.1046% (0.17 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 109 26.13 +/- 2.90 0.000% * 0.1025% (0.17 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 GLU- 75 25.90 +/- 1.28 0.000% * 0.1095% (0.18 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 ARG+ 53 22.01 +/- 0.92 0.000% * 0.0420% (0.07 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLN 102 26.83 +/- 4.07 0.000% * 0.0607% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 10 33.70 +/- 2.09 0.000% * 0.5011% (0.83 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 GLU- 75 25.73 +/- 1.39 0.000% * 0.0867% (0.14 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 109 22.86 +/- 4.59 0.000% * 0.0214% (0.04 0.02 0.02) = 0.000% HG3 MET 126 - HB2 GLU- 10 39.91 +/- 8.39 0.000% * 0.4012% (0.67 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 ARG+ 53 25.47 +/- 1.54 0.000% * 0.0648% (0.11 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 GLU- 10 35.36 +/- 1.99 0.000% * 0.4361% (0.73 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLU- 10 36.30 +/- 2.07 0.000% * 0.5000% (0.83 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 GLU- 109 26.40 +/- 2.58 0.000% * 0.0614% (0.10 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 109 26.41 +/- 2.28 0.000% * 0.0486% (0.08 0.02 0.02) = 0.000% HG3 GLN 16 - HB2 GLU- 75 29.37 +/- 1.41 0.000% * 0.1018% (0.17 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 GLN 102 31.84 +/- 1.61 0.000% * 0.1613% (0.27 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLN 102 29.53 +/- 0.99 0.000% * 0.1045% (0.17 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 GLU- 10 34.89 +/- 2.16 0.000% * 0.2772% (0.46 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 10 34.06 +/- 1.66 0.000% * 0.1931% (0.32 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 GLU- 10 36.96 +/- 2.87 0.000% * 0.2837% (0.47 0.02 0.02) = 0.000% HG3 GLN 16 - HD3 LYS+ 63 32.94 +/- 2.17 0.000% * 0.1431% (0.24 0.02 0.02) = 0.000% HB3 ASN 15 - HB2 GLU- 75 28.98 +/- 1.11 0.000% * 0.0660% (0.11 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 109 32.38 +/- 2.47 0.000% * 0.1074% (0.18 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 10 41.98 +/- 3.74 0.000% * 0.4836% (0.81 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 GLU- 10 37.08 +/- 2.64 0.000% * 0.2247% (0.37 0.02 0.02) = 0.000% HG3 GLU- 10 - HB2 GLU- 75 32.68 +/- 2.62 0.000% * 0.0942% (0.16 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 ARG+ 53 30.39 +/- 2.01 0.000% * 0.0599% (0.10 0.02 0.02) = 0.000% HG3 MET 126 - HB3 ARG+ 53 33.75 +/- 2.63 0.000% * 0.0986% (0.16 0.02 0.02) = 0.000% HB3 ASN 15 - HD3 LYS+ 63 32.61 +/- 1.51 0.000% * 0.0928% (0.15 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLN 102 36.21 +/- 2.67 0.000% * 0.1492% (0.25 0.02 0.02) = 0.000% HG3 GLU- 10 - HD3 LYS+ 63 36.83 +/- 3.03 0.000% * 0.1324% (0.22 0.02 0.02) = 0.000% HG2 MET 126 - HB2 GLU- 10 40.05 +/- 8.09 0.000% * 0.0992% (0.17 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 109 35.26 +/- 2.00 0.000% * 0.0893% (0.15 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 GLU- 109 37.35 +/- 2.81 0.000% * 0.0570% (0.09 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 109 35.31 +/- 2.67 0.000% * 0.0370% (0.06 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ARG+ 53 33.85 +/- 2.87 0.000% * 0.0244% (0.04 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 109 40.98 +/- 3.34 0.000% * 0.0527% (0.09 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2222 (1.97, 2.01, 30.52 ppm): 40 chemical-shift based assignments, quality = 0.0382, support = 1.51, residual support = 9.77: O HB2 GLU- 75 - HB3 GLU- 75 1.75 +/- 0.00 93.134% * 12.9146% (0.04 1.64 10.64) = 91.767% kept HG2 PRO 112 - HB3 GLU- 75 2.90 +/- 0.32 5.999% * 17.7932% (0.08 1.13 5.24) = 8.144% T HB2 LYS+ 108 - HB3 GLU- 107 5.48 +/- 0.99 0.253% * 1.7780% (0.47 0.02 4.30) = 0.034% HB VAL 73 - HB3 GLU- 75 4.63 +/- 0.86 0.463% * 0.6927% (0.18 0.02 0.02) = 0.024% HB VAL 13 - HB2 HIS+ 14 6.05 +/- 0.93 0.087% * 2.6512% (0.70 0.02 1.85) = 0.018% HB3 GLU- 109 - HB3 GLU- 107 7.24 +/- 1.05 0.032% * 3.1685% (0.84 0.02 0.02) = 0.008% HB VAL 13 - HB3 GLU- 10 8.35 +/- 1.75 0.020% * 2.5814% (0.68 0.02 0.02) = 0.004% HG3 PRO 104 - HB3 GLU- 107 11.40 +/- 1.18 0.002% * 3.4554% (0.91 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 GLU- 75 13.20 +/- 3.16 0.005% * 0.5131% (0.14 0.02 0.02) = 0.000% HG3 PRO 31 - HB2 HIS+ 14 11.08 +/- 0.96 0.002% * 1.4262% (0.38 0.02 0.02) = 0.000% HB VAL 73 - HB3 GLU- 107 15.48 +/- 1.46 0.000% * 3.5804% (0.95 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 GLU- 75 12.08 +/- 1.56 0.001% * 0.6130% (0.16 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 GLU- 107 18.51 +/- 4.07 0.000% * 2.6525% (0.70 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 107 15.81 +/- 1.50 0.000% * 1.6279% (0.43 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 GLU- 75 18.56 +/- 3.33 0.000% * 0.6685% (0.18 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HB3 GLU- 75 13.62 +/- 2.22 0.001% * 0.3440% (0.09 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 GLU- 107 16.58 +/- 1.94 0.000% * 0.8132% (0.21 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 GLU- 10 18.13 +/- 1.13 0.000% * 1.3887% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 GLU- 107 21.79 +/- 2.51 0.000% * 1.3709% (0.36 0.02 0.02) = 0.000% HB VAL 73 - HB2 HIS+ 14 32.19 +/- 1.04 0.000% * 3.4004% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 HIS+ 14 27.89 +/- 1.43 0.000% * 1.3020% (0.34 0.02 0.02) = 0.000% HB VAL 73 - HB3 GLU- 10 32.96 +/- 1.84 0.000% * 3.3110% (0.88 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 GLU- 107 30.00 +/- 3.00 0.000% * 1.5017% (0.40 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 GLU- 75 22.89 +/- 1.16 0.000% * 0.2905% (0.08 0.02 0.02) = 0.000% HG3 PRO 104 - HB2 HIS+ 14 36.50 +/- 1.12 0.000% * 3.2816% (0.87 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 HIS+ 14 32.54 +/- 1.02 0.000% * 1.5461% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 GLU- 75 24.53 +/- 0.65 0.000% * 0.2652% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 10 33.37 +/- 1.85 0.000% * 1.5054% (0.40 0.02 0.02) = 0.000% HB3 GLU- 109 - HB2 HIS+ 14 38.25 +/- 2.34 0.000% * 3.0092% (0.80 0.02 0.02) = 0.000% HB2 GLU- 75 - HB2 HIS+ 14 31.39 +/- 1.27 0.000% * 0.7723% (0.20 0.02 0.02) = 0.000% HG3 PRO 116 - HB2 HIS+ 14 39.90 +/- 4.20 0.000% * 2.5191% (0.67 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 GLU- 10 32.63 +/- 1.93 0.000% * 0.7520% (0.20 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 GLU- 10 41.02 +/- 2.60 0.000% * 2.9300% (0.77 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 GLU- 10 41.61 +/- 3.64 0.000% * 2.4528% (0.65 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 GLU- 10 43.10 +/- 1.95 0.000% * 3.1953% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB2 HIS+ 14 39.40 +/- 2.83 0.000% * 1.6886% (0.45 0.02 0.02) = 0.000% HB VAL 13 - HB3 GLU- 107 42.84 +/- 2.80 0.000% * 2.7915% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 GLU- 10 37.53 +/- 1.42 0.000% * 1.2677% (0.34 0.02 0.02) = 0.000% HB VAL 13 - HB3 GLU- 75 32.59 +/- 1.15 0.000% * 0.5401% (0.14 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HB3 GLU- 10 42.61 +/- 2.81 0.000% * 1.6442% (0.43 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2225 (1.93, 1.91, 30.52 ppm): 5 diagonal assignments: HB2 GLU- 10 - HB2 GLU- 10 (0.58) kept HD3 LYS+ 63 - HD3 LYS+ 63 (0.34) 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 = 4.25, residual support = 39.3: HN GLU- 54 - HB3 ARG+ 53 3.43 +/- 0.50 99.835% * 98.6060% (0.79 4.25 39.26) = 99.999% kept HN LYS+ 66 - HB3 ARG+ 53 12.42 +/- 0.98 0.073% * 0.5191% (0.89 0.02 0.02) = 0.000% HN LYS+ 66 - HD3 LYS+ 63 11.89 +/- 0.88 0.087% * 0.4051% (0.69 0.02 0.02) = 0.000% HN GLU- 54 - HD3 LYS+ 63 19.11 +/- 1.04 0.004% * 0.3617% (0.62 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 GLU- 10 30.33 +/- 1.94 0.000% * 0.0571% (0.10 0.02 0.02) = 0.000% HN GLU- 54 - HB2 GLU- 10 33.51 +/- 1.52 0.000% * 0.0510% (0.09 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 2245 (8.44, 1.90, 30.28 ppm): 24 chemical-shift based assignments, quality = 0.841, support = 3.54, residual support = 36.2: O HN ARG+ 53 - HB3 ARG+ 53 2.35 +/- 0.25 89.918% * 94.7341% (0.84 3.54 36.16) = 99.996% kept O HN GLU- 75 - HB2 GLU- 75 3.68 +/- 0.31 8.628% * 0.0311% (0.05 0.02 10.64) = 0.003% HN LEU 74 - HB2 GLU- 75 4.94 +/- 0.37 1.307% * 0.0299% (0.05 0.02 0.97) = 0.000% HN CYS 123 - HB2 GLU- 75 7.96 +/- 1.50 0.119% * 0.0311% (0.05 0.02 0.02) = 0.000% HN HIS+ 14 - HB2 GLU- 10 9.96 +/- 0.88 0.021% * 0.0811% (0.13 0.02 0.02) = 0.000% HN GLU- 75 - HD3 LYS+ 63 15.86 +/- 1.50 0.001% * 0.4887% (0.77 0.02 0.02) = 0.000% HN GLU- 75 - HB3 ARG+ 53 18.06 +/- 0.93 0.001% * 0.5160% (0.81 0.02 0.02) = 0.000% HN LEU 74 - HD3 LYS+ 63 18.00 +/- 1.36 0.001% * 0.4685% (0.74 0.02 0.02) = 0.000% HN LEU 74 - HB3 ARG+ 53 18.34 +/- 0.84 0.000% * 0.4947% (0.78 0.02 0.02) = 0.000% HN ARG+ 53 - HD3 LYS+ 63 19.26 +/- 0.89 0.000% * 0.5075% (0.80 0.02 0.02) = 0.000% HN CYS 123 - HD3 LYS+ 63 20.57 +/- 3.02 0.000% * 0.4887% (0.77 0.02 0.02) = 0.000% HN GLU- 107 - HD3 LYS+ 63 19.61 +/- 3.05 0.000% * 0.1627% (0.26 0.02 0.02) = 0.000% HN GLU- 107 - HB3 ARG+ 53 19.93 +/- 1.44 0.000% * 0.1718% (0.27 0.02 0.02) = 0.000% HN CYS 123 - HB3 ARG+ 53 25.25 +/- 1.14 0.000% * 0.5160% (0.81 0.02 0.02) = 0.000% HN HIS+ 14 - HB3 ARG+ 53 24.03 +/- 0.80 0.000% * 0.3747% (0.59 0.02 0.02) = 0.000% HN GLU- 107 - HB2 GLU- 75 15.48 +/- 1.81 0.002% * 0.0104% (0.02 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 GLU- 75 20.77 +/- 0.99 0.000% * 0.0323% (0.05 0.02 0.02) = 0.000% HN HIS+ 14 - HD3 LYS+ 63 32.28 +/- 1.75 0.000% * 0.3548% (0.56 0.02 0.02) = 0.000% HN GLU- 75 - HB2 GLU- 10 29.77 +/- 2.24 0.000% * 0.1116% (0.18 0.02 0.02) = 0.000% HN LEU 74 - HB2 GLU- 10 30.01 +/- 2.22 0.000% * 0.1070% (0.17 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 GLU- 10 31.20 +/- 1.47 0.000% * 0.1159% (0.18 0.02 0.02) = 0.000% HN CYS 123 - HB2 GLU- 10 35.48 +/- 3.94 0.000% * 0.1116% (0.18 0.02 0.02) = 0.000% HN HIS+ 14 - HB2 GLU- 75 30.87 +/- 1.15 0.000% * 0.0226% (0.04 0.02 0.02) = 0.000% HN GLU- 107 - HB2 GLU- 10 44.31 +/- 2.41 0.000% * 0.0372% (0.06 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2263 (1.39, 1.41, 29.99 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.77) kept Peak 2264 (1.40, 1.38, 29.95 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.85) kept Peak 2265 (1.11, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2266 (1.04, 1.41, 29.98 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 3.72, residual support = 47.8: O HG3 LYS+ 20 - HD3 LYS+ 20 2.78 +/- 0.25 100.000% * 99.7913% (0.71 3.72 47.76) = 100.000% kept HG3 LYS+ 20 - HD3 LYS+ 113 27.65 +/- 2.20 0.000% * 0.2087% (0.27 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2267 (1.04, 1.40, 29.97 ppm): 2 chemical-shift based assignments, quality = 0.924, support = 3.72, residual support = 47.8: O HG3 LYS+ 20 - HD3 LYS+ 20 2.78 +/- 0.25 100.000% * 99.9264% (0.92 3.72 47.76) = 100.000% kept HG3 LYS+ 20 - HD3 LYS+ 113 27.65 +/- 2.20 0.000% * 0.0736% (0.13 0.02 0.02) = 0.000% Distance limit 4.77 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 = 4.06, residual support = 86.4: O HN TRP 51 - HB2 TRP 51 3.63 +/- 0.07 96.789% * 99.8216% (0.47 4.06 86.42) = 99.994% kept HH2 TRP 51 - HB2 TRP 51 6.43 +/- 0.16 3.211% * 0.1784% (0.17 0.02 86.42) = 0.006% Distance limit 4.89 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 = 4.06, residual support = 86.4: O HN TRP 51 - HB3 TRP 51 2.63 +/- 0.14 99.629% * 99.6622% (0.39 4.06 86.42) = 99.999% kept HH2 TRP 51 - HB3 TRP 51 6.70 +/- 0.15 0.371% * 0.3378% (0.27 0.02 86.42) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2273 (3.70, 3.70, 29.47 ppm): 1 diagonal assignment: HB2 TRP 51 - HB2 TRP 51 (0.58) kept Peak 2274 (3.70, 3.04, 29.47 ppm): 4 chemical-shift based assignments, quality = 0.392, support = 4.0, residual support = 86.4: O HB2 TRP 51 - HB3 TRP 51 1.75 +/- 0.00 99.522% * 98.7399% (0.39 4.00 86.42) = 99.999% kept HD2 PRO 52 - HB3 TRP 51 4.31 +/- 0.25 0.478% * 0.2691% (0.21 0.02 0.02) = 0.001% HB3 SER 69 - HB3 TRP 51 19.05 +/- 0.83 0.000% * 0.4839% (0.38 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 TRP 51 21.85 +/- 0.73 0.000% * 0.5070% (0.40 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2275 (3.04, 3.70, 29.49 ppm): 3 chemical-shift based assignments, quality = 0.308, support = 4.0, residual support = 86.4: O T HB3 TRP 51 - HB2 TRP 51 1.75 +/- 0.00 99.984% * 99.0764% (0.31 4.00 86.42) = 100.000% kept HA1 GLY 58 - HB2 TRP 51 7.82 +/- 0.92 0.015% * 0.3576% (0.22 0.02 3.50) = 0.000% HB3 HIS+ 14 - HB2 TRP 51 18.31 +/- 0.41 0.000% * 0.5660% (0.35 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2276 (2.89, 1.57, 29.33 ppm): 12 chemical-shift based assignments, quality = 0.334, support = 1.5, residual support = 63.8: O HE3 LYS+ 81 - HD3 LYS+ 81 2.91 +/- 0.18 99.988% * 94.3657% (0.33 1.50 63.82) = 100.000% kept HB2 CYS 121 - HD3 LYS+ 81 17.72 +/- 2.68 0.004% * 0.3665% (0.10 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 81 20.13 +/- 1.45 0.001% * 0.8662% (0.23 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 32 17.81 +/- 1.75 0.002% * 0.3538% (0.09 0.02 0.02) = 0.000% HB3 ASN 57 - HD3 LYS+ 32 19.70 +/- 2.16 0.001% * 0.4260% (0.11 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 32 20.06 +/- 0.88 0.001% * 0.2684% (0.07 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD3 LYS+ 32 22.47 +/- 2.68 0.001% * 0.3898% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 81 27.83 +/- 0.77 0.000% * 1.1421% (0.30 0.02 0.02) = 0.000% T HE3 LYS+ 60 - HD3 LYS+ 32 20.26 +/- 2.82 0.001% * 0.0787% (0.02 0.02 0.02) = 0.000% T HE3 LYS+ 60 - HD3 LYS+ 81 24.12 +/- 2.64 0.000% * 0.2540% (0.07 0.02 0.02) = 0.000% HB3 ASN 57 - HD3 LYS+ 81 31.19 +/- 1.55 0.000% * 1.3752% (0.37 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 32 28.95 +/- 1.46 0.000% * 0.1136% (0.03 0.02 0.02) = 0.000% Distance limit 4.50 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 = 4.27, residual support = 30.2: O HN THR 95 - HB THR 95 2.10 +/- 0.06 99.962% * 99.2962% (0.84 4.27 30.20) = 100.000% kept HN PHE 34 - HB THR 95 7.89 +/- 0.26 0.036% * 0.1366% (0.25 0.02 0.02) = 0.000% HN SER 69 - HB THR 95 13.23 +/- 0.81 0.002% * 0.4914% (0.89 0.02 0.02) = 0.000% HN VAL 62 - HB THR 95 19.71 +/- 1.09 0.000% * 0.0758% (0.14 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2282 (8.36, 1.73, 29.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2283 (8.23, 2.04, 29.25 ppm): 33 chemical-shift based assignments, quality = 0.521, support = 5.08, residual support = 72.8: O HN GLU- 45 - HB2 GLU- 45 2.16 +/- 0.11 87.087% * 90.8139% (0.52 5.08 72.83) = 99.960% kept O HN GLU- 45 - HB3 GLU- 45 3.42 +/- 0.10 5.567% * 0.3671% (0.54 0.02 72.83) = 0.026% HN GLY 58 - HB3 GLU- 54 4.94 +/- 1.43 6.892% * 0.1261% (0.18 0.02 0.34) = 0.011% HN SER 49 - HB3 GLU- 45 5.56 +/- 0.19 0.306% * 0.5587% (0.81 0.02 0.02) = 0.002% HN SER 49 - HB2 GLU- 45 6.59 +/- 0.15 0.113% * 0.5442% (0.79 0.02 0.02) = 0.001% HN SER 49 - HB3 GLU- 54 9.44 +/- 1.25 0.018% * 0.1454% (0.21 0.02 0.02) = 0.000% HN GLY 58 - HB3 GLU- 45 11.37 +/- 1.12 0.005% * 0.4846% (0.71 0.02 0.02) = 0.000% HN GLY 58 - HB2 GLU- 45 12.47 +/- 1.09 0.003% * 0.4721% (0.69 0.02 0.02) = 0.000% HN LEU 67 - HB2 GLU- 45 14.53 +/- 0.99 0.001% * 0.4050% (0.59 0.02 0.02) = 0.000% HN VAL 105 - HB3 GLU- 54 12.94 +/- 1.42 0.003% * 0.1315% (0.19 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 GLU- 45 15.24 +/- 0.72 0.001% * 0.4050% (0.59 0.02 0.02) = 0.000% HN LEU 67 - HB3 GLU- 45 15.53 +/- 0.98 0.001% * 0.4157% (0.61 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 GLU- 45 16.91 +/- 0.71 0.000% * 0.4157% (0.61 0.02 0.02) = 0.000% HN VAL 94 - HB2 GLU- 45 17.81 +/- 0.62 0.000% * 0.5114% (0.75 0.02 0.02) = 0.000% HN VAL 94 - HB3 GLU- 45 18.79 +/- 0.63 0.000% * 0.5250% (0.77 0.02 0.02) = 0.000% HN GLU- 45 - HB3 GLU- 54 15.45 +/- 1.19 0.001% * 0.0955% (0.14 0.02 0.02) = 0.000% HN GLU- 12 - HB2 GLU- 45 21.44 +/- 1.63 0.000% * 0.3338% (0.49 0.02 0.02) = 0.000% HN VAL 105 - HB3 GLU- 45 22.60 +/- 1.05 0.000% * 0.5055% (0.74 0.02 0.02) = 0.000% HN VAL 105 - HB2 GLU- 45 22.98 +/- 1.07 0.000% * 0.4924% (0.72 0.02 0.02) = 0.000% HN ALA 11 - HB2 GLU- 45 22.71 +/- 1.21 0.000% * 0.4050% (0.59 0.02 0.02) = 0.000% HN LEU 67 - HB3 GLU- 54 18.40 +/- 1.20 0.000% * 0.1082% (0.16 0.02 0.02) = 0.000% HN GLU- 12 - HB3 GLU- 45 22.55 +/- 1.54 0.000% * 0.3426% (0.50 0.02 0.02) = 0.000% HN ALA 11 - HB3 GLU- 45 23.93 +/- 1.23 0.000% * 0.4157% (0.61 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 54 16.52 +/- 1.17 0.001% * 0.0276% (0.04 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 45 24.17 +/- 3.68 0.000% * 0.1312% (0.19 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 GLU- 45 24.82 +/- 3.78 0.000% * 0.1347% (0.20 0.02 0.02) = 0.000% HN VAL 94 - HB3 GLU- 54 23.85 +/- 1.10 0.000% * 0.1366% (0.20 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 45 26.19 +/- 1.83 0.000% * 0.1060% (0.15 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 45 26.51 +/- 1.86 0.000% * 0.1032% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 GLU- 54 27.54 +/- 1.33 0.000% * 0.1082% (0.16 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 GLU- 54 27.17 +/- 3.62 0.000% * 0.0351% (0.05 0.02 0.02) = 0.000% HN ALA 11 - HB3 GLU- 54 33.80 +/- 1.10 0.000% * 0.1082% (0.16 0.02 0.02) = 0.000% HN GLU- 12 - HB3 GLU- 54 32.88 +/- 1.46 0.000% * 0.0892% (0.13 0.02 0.02) = 0.000% Distance limit 5.37 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 = 6.22, residual support = 174.6: HN ILE 48 - HG13 ILE 48 3.44 +/- 0.42 94.386% * 95.5693% (0.33 6.23 174.67) = 99.947% kept HN VAL 47 - HG13 ILE 48 5.64 +/- 0.55 4.875% * 0.8981% (0.95 0.02 21.74) = 0.049% HZ2 TRP 51 - HG13 ILE 48 8.88 +/- 1.37 0.535% * 0.5459% (0.58 0.02 0.02) = 0.003% QE PHE 34 - HG13 ILE 48 11.58 +/- 1.32 0.084% * 0.5459% (0.58 0.02 0.02) = 0.001% QD PHE 34 - HG13 ILE 48 12.78 +/- 1.19 0.042% * 0.8823% (0.93 0.02 0.02) = 0.000% HZ PHE 34 - HG13 ILE 48 12.52 +/- 1.51 0.053% * 0.5459% (0.58 0.02 0.02) = 0.000% HN ARG+ 84 - HG13 ILE 48 18.57 +/- 1.57 0.005% * 0.9001% (0.95 0.02 0.02) = 0.000% HZ2 TRP 51 - HD3 LYS+ 108 19.05 +/- 3.36 0.013% * 0.0133% (0.01 0.02 0.02) = 0.000% HN VAL 47 - HD3 LYS+ 108 23.51 +/- 3.15 0.002% * 0.0218% (0.02 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 LYS+ 108 23.38 +/- 3.05 0.002% * 0.0219% (0.02 0.02 0.02) = 0.000% HN ILE 48 - HD3 LYS+ 108 22.94 +/- 2.99 0.002% * 0.0075% (0.01 0.02 0.02) = 0.000% QD PHE 34 - HD3 LYS+ 108 28.35 +/- 3.03 0.001% * 0.0214% (0.02 0.02 0.02) = 0.000% QE PHE 34 - HD3 LYS+ 108 27.57 +/- 3.00 0.001% * 0.0133% (0.01 0.02 0.02) = 0.000% HZ PHE 34 - HD3 LYS+ 108 30.70 +/- 3.32 0.000% * 0.0133% (0.01 0.02 0.02) = 0.000% Distance limit 5.36 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 = 25.9: O HA GLU- 50 - HB3 GLU- 50 2.89 +/- 0.02 99.976% * 94.2261% (0.55 1.93 25.92) = 100.000% kept HA LYS+ 32 - HB3 GLU- 50 12.38 +/- 0.72 0.017% * 0.8763% (0.50 0.02 0.02) = 0.000% HA ILE 100 - HB3 GLU- 50 16.14 +/- 0.50 0.003% * 1.2504% (0.71 0.02 0.02) = 0.000% HA GLN 102 - HB3 GLU- 50 17.71 +/- 0.51 0.002% * 1.2504% (0.71 0.02 0.02) = 0.000% HA SER 77 - HB3 GLU- 50 18.49 +/- 1.85 0.002% * 0.2840% (0.16 0.02 0.02) = 0.000% HA MET 118 - HB3 GLU- 50 28.19 +/- 3.70 0.000% * 0.7222% (0.41 0.02 0.02) = 0.000% HA MET 126 - HB3 GLU- 50 34.76 +/- 4.35 0.000% * 1.1066% (0.63 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLU- 50 29.48 +/- 1.95 0.000% * 0.2840% (0.16 0.02 0.02) = 0.000% Distance limit 5.14 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 = 2.68, residual support = 30.2: O HA THR 95 - HB THR 95 2.93 +/- 0.09 98.210% * 93.7637% (0.84 2.68 30.20) = 99.991% kept HA SER 88 - HB THR 95 7.28 +/- 1.25 1.277% * 0.3611% (0.43 0.02 0.02) = 0.005% HA PRO 86 - HB THR 95 8.63 +/- 1.49 0.385% * 0.7772% (0.93 0.02 0.02) = 0.003% HA ALA 91 - HB THR 95 9.89 +/- 0.29 0.067% * 0.2747% (0.33 0.02 0.02) = 0.000% HA HIS+ 14 - HB THR 95 12.67 +/- 0.46 0.015% * 0.6986% (0.84 0.02 0.02) = 0.000% HA ALA 37 - HB THR 95 11.94 +/- 1.36 0.034% * 0.1243% (0.15 0.02 0.02) = 0.000% HA LYS+ 66 - HB THR 95 15.68 +/- 0.83 0.005% * 0.5210% (0.63 0.02 0.02) = 0.000% HA SER 27 - HB THR 95 17.26 +/- 0.59 0.002% * 0.1410% (0.17 0.02 0.02) = 0.000% HA PRO 112 - HB THR 95 23.14 +/- 0.88 0.000% * 0.8053% (0.97 0.02 0.02) = 0.000% HB THR 24 - HB THR 95 17.91 +/- 0.95 0.002% * 0.1410% (0.17 0.02 0.02) = 0.000% HA ASN 57 - HB THR 95 23.78 +/- 1.55 0.000% * 0.6727% (0.81 0.02 0.02) = 0.000% HA PRO 116 - HB THR 95 27.17 +/- 3.17 0.000% * 0.7982% (0.96 0.02 0.02) = 0.000% HA LYS+ 111 - HB THR 95 21.26 +/- 1.40 0.001% * 0.1594% (0.19 0.02 0.02) = 0.000% HA PRO 104 - HB THR 95 28.63 +/- 0.74 0.000% * 0.7618% (0.91 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2289 (4.28, 1.65, 29.22 ppm): Eliminated by volume filter. No tentative assignment possible. 20 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA VAL 122 - HB3 MET 126 13.35 +/- 0.66 31.736% * 7.2906% (0.75 0.02 0.02) = 41.050% HB3 CYS 121 - HB3 MET 126 15.47 +/- 1.40 14.555% * 5.9558% (0.62 0.02 0.02) = 15.379% HA ARG+ 84 - HB3 MET 126 20.08 +/- 5.92 8.959% * 7.2906% (0.75 0.02 0.02) = 11.589% HA CYS 121 - HB3 MET 126 16.12 +/- 1.02 9.909% * 4.8116% (0.50 0.02 0.02) = 8.459% HA SER 85 - HB3 MET 126 22.63 +/- 5.72 3.762% * 7.2906% (0.75 0.02 0.02) = 4.866% HA ASN 76 - HB3 MET 126 16.78 +/- 3.34 10.316% * 2.2957% (0.24 0.02 0.02) = 4.202% HA ASN 119 - HB3 MET 126 17.56 +/- 2.63 8.535% * 2.5371% (0.26 0.02 0.02) = 3.842% HA GLU- 64 - HB3 MET 126 23.55 +/- 4.49 4.037% * 5.1091% (0.53 0.02 0.02) = 3.659% HA GLU- 75 - HB3 MET 126 19.16 +/- 2.31 3.535% * 4.8116% (0.50 0.02 0.02) = 3.018% HA VAL 65 - HB3 MET 126 24.38 +/- 3.62 1.134% * 7.0359% (0.73 0.02 0.02) = 1.415% HA THR 106 - HB3 MET 126 27.85 +/- 4.89 0.886% * 5.1091% (0.53 0.02 0.02) = 0.804% HA GLU- 107 - HB3 MET 126 26.34 +/- 4.85 1.341% * 2.5371% (0.26 0.02 0.02) = 0.604% HD3 PRO 59 - HB3 MET 126 31.09 +/- 3.48 0.220% * 7.2906% (0.75 0.02 0.02) = 0.284% HA LEU 90 - HB3 MET 126 33.21 +/- 6.38 0.196% * 7.0359% (0.73 0.02 0.02) = 0.245% HA ASP- 36 - HB3 MET 126 30.16 +/- 6.83 0.436% * 3.0578% (0.32 0.02 0.02) = 0.236% HA VAL 94 - HB3 MET 126 33.11 +/- 4.91 0.154% * 7.3721% (0.76 0.02 0.02) = 0.202% HA PRO 52 - HB3 MET 126 37.98 +/- 3.18 0.058% * 7.2906% (0.75 0.02 0.02) = 0.075% HA GLU- 56 - HB3 MET 126 39.15 +/- 4.27 0.054% * 2.7915% (0.29 0.02 0.02) = 0.027% HB3 SER 49 - HB3 MET 126 35.04 +/- 4.53 0.119% * 1.2320% (0.13 0.02 0.02) = 0.026% HA ALA 11 - HB3 MET 126 40.02 +/- 7.03 0.058% * 1.8547% (0.19 0.02 0.02) = 0.019% Peak unassigned. Peak 2290 (4.00, 4.00, 70.68 ppm): 1 diagonal assignment: HB THR 95 - HB THR 95 (0.95) kept Peak 2295 (3.29, 3.28, 29.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2299 (3.13, 1.81, 29.24 ppm): 21 chemical-shift based assignments, quality = 0.53, support = 0.669, residual support = 20.3: O T HE3 LYS+ 72 - HD3 LYS+ 72 2.84 +/- 0.19 31.952% * 52.2859% (0.96 1.22 36.90) = 55.017% kept O T HE3 LYS+ 108 - HG3 LYS+ 108 2.95 +/- 0.56 33.259% * 40.8620% (0.91 1.00 10.29) = 44.755% O T HE3 LYS+ 117 - HD3 LYS+ 117 2.81 +/- 0.29 34.739% * 0.1986% (0.22 0.02 13.79) = 0.227% T HE3 LYS+ 117 - HG3 LYS+ 108 20.49 +/- 6.34 0.019% * 0.8172% (0.91 0.02 0.02) = 0.001% HB3 HIS+ 98 - HD3 LYS+ 72 11.11 +/- 0.95 0.011% * 0.3665% (0.41 0.02 0.02) = 0.000% HB3 ASP- 25 - HG3 LYS+ 108 18.80 +/- 4.58 0.004% * 0.4545% (0.51 0.02 0.02) = 0.000% HB3 HIS+ 98 - HG3 LYS+ 108 16.59 +/- 3.71 0.004% * 0.3552% (0.40 0.02 0.02) = 0.000% T HE3 LYS+ 108 - HD3 LYS+ 117 20.50 +/- 6.53 0.008% * 0.1986% (0.22 0.02 0.02) = 0.000% T HE3 LYS+ 108 - HD3 LYS+ 72 18.61 +/- 2.90 0.001% * 0.8434% (0.94 0.02 0.02) = 0.000% T HE3 LYS+ 72 - HG3 LYS+ 108 18.71 +/- 2.18 0.001% * 0.8337% (0.93 0.02 0.02) = 0.000% HD2 ARG+ 53 - HG3 LYS+ 108 19.60 +/- 3.83 0.002% * 0.2402% (0.27 0.02 0.02) = 0.000% T HA1 GLY 58 - HG3 LYS+ 108 19.53 +/- 3.37 0.001% * 0.2311% (0.26 0.02 0.02) = 0.000% T HE3 LYS+ 117 - HD3 LYS+ 72 22.69 +/- 3.06 0.000% * 0.8434% (0.94 0.02 0.02) = 0.000% HB3 ASP- 25 - HD3 LYS+ 72 23.93 +/- 1.44 0.000% * 0.4691% (0.53 0.02 0.02) = 0.000% T HE3 LYS+ 72 - HD3 LYS+ 117 22.88 +/- 3.04 0.000% * 0.2027% (0.23 0.02 0.02) = 0.000% HD2 ARG+ 53 - HD3 LYS+ 72 24.27 +/- 1.24 0.000% * 0.2479% (0.28 0.02 0.02) = 0.000% T HA1 GLY 58 - HD3 LYS+ 72 25.14 +/- 1.17 0.000% * 0.2385% (0.27 0.02 0.02) = 0.000% HB3 HIS+ 98 - HD3 LYS+ 117 24.95 +/- 2.38 0.000% * 0.0863% (0.10 0.02 0.02) = 0.000% T HA1 GLY 58 - HD3 LYS+ 117 26.81 +/- 4.40 0.000% * 0.0562% (0.06 0.02 0.02) = 0.000% HB3 ASP- 25 - HD3 LYS+ 117 31.86 +/- 3.73 0.000% * 0.1105% (0.12 0.02 0.02) = 0.000% HD2 ARG+ 53 - HD3 LYS+ 117 29.63 +/- 3.79 0.000% * 0.0584% (0.07 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2300 (3.10, 3.28, 29.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2304 (2.97, 1.66, 29.27 ppm): 5 chemical-shift based assignments, quality = 0.313, support = 0.0126, residual support = 0.0126: T HE3 LYS+ 113 - HB3 MET 126 18.58 +/- 4.83 63.053% * 21.1349% (0.50 0.02 0.02) = 63.205% kept T HE2 LYS+ 117 - HB3 MET 126 22.92 +/- 5.79 28.473% * 19.8158% (0.46 0.02 0.02) = 26.760% HB2 PHE 21 - HB3 MET 126 31.27 +/- 2.82 5.218% * 30.1589% (0.71 0.02 0.02) = 7.464% HA1 GLY 58 - HB3 MET 126 33.03 +/- 3.58 2.714% * 17.7460% (0.42 0.02 0.02) = 2.284% T HE3 LYS+ 55 - HB3 MET 126 42.89 +/- 3.44 0.543% * 11.1443% (0.26 0.02 0.02) = 0.287% Distance limit 4.08 A violated in 20 structures by 14.50 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 = 0.32, support = 0.0166, residual support = 2.25: HG3 GLU- 45 - HB2 GLU- 50 6.10 +/- 0.48 89.055% * 19.9844% (0.38 0.02 2.71) = 83.084% kept T HA1 GLY 58 - HB2 GLU- 50 8.91 +/- 1.11 10.762% * 33.2616% (0.64 0.02 0.02) = 16.710% HB3 PRO 35 - HB2 GLU- 50 18.16 +/- 0.83 0.142% * 24.7176% (0.48 0.02 0.02) = 0.164% HG2 PRO 112 - HB2 GLU- 50 22.23 +/- 1.09 0.041% * 22.0364% (0.42 0.02 0.02) = 0.042% Distance limit 5.17 A violated in 19 structures by 0.93 A, eliminated. Peak unassigned. Peak 2316 (2.45, 2.04, 29.30 ppm): 12 chemical-shift based assignments, quality = 0.275, support = 1.83, residual support = 39.3: O HG3 GLU- 45 - HB2 GLU- 45 2.63 +/- 0.30 55.551% * 42.2194% (0.51 3.38 72.83) = 54.029% kept O HG3 GLU- 45 - HB3 GLU- 45 2.85 +/- 0.20 35.637% * 55.9787% (0.58 3.93 72.83) = 45.957% HA1 GLY 58 - HB3 GLU- 54 4.64 +/- 1.42 8.790% * 0.0672% (0.14 0.02 0.34) = 0.014% HA1 GLY 58 - HB3 GLU- 45 11.33 +/- 1.09 0.010% * 0.3595% (0.73 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 45 12.18 +/- 1.07 0.006% * 0.3153% (0.64 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 GLU- 45 14.15 +/- 0.97 0.002% * 0.2254% (0.46 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 45 15.51 +/- 0.99 0.001% * 0.2570% (0.52 0.02 0.02) = 0.000% HG3 GLU- 45 - HB3 GLU- 54 16.21 +/- 1.55 0.001% * 0.0532% (0.11 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 45 20.49 +/- 1.20 0.000% * 0.2025% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 45 21.37 +/- 1.20 0.000% * 0.2309% (0.47 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 54 22.02 +/- 1.28 0.000% * 0.0431% (0.09 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 54 28.82 +/- 1.19 0.000% * 0.0480% (0.10 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 2317 (2.38, 2.39, 29.25 ppm): 1 diagonal assignment: HB3 GLU- 50 - HB3 GLU- 50 (0.59) kept Peak 2320 (2.22, 2.23, 29.34 ppm): 1 diagonal assignment: HB2 GLU- 50 - HB2 GLU- 50 (0.75) kept Peak 2325 (2.05, 2.23, 29.30 ppm): 16 chemical-shift based assignments, quality = 0.371, support = 1.65, residual support = 2.7: HB3 GLU- 45 - HB2 GLU- 50 3.69 +/- 0.16 85.022% * 85.8107% (0.37 1.66 2.71) = 99.595% kept HB2 GLU- 45 - HB2 GLU- 50 5.01 +/- 0.17 14.001% * 2.0809% (0.75 0.02 2.71) = 0.398% HB VAL 62 - HB2 GLU- 50 10.06 +/- 0.86 0.244% * 0.7241% (0.26 0.02 0.02) = 0.002% T HA1 GLY 58 - HB2 GLU- 50 8.91 +/- 1.11 0.510% * 0.3049% (0.11 0.02 0.02) = 0.002% HB3 GLU- 54 - HB2 GLU- 50 11.85 +/- 1.11 0.096% * 0.9518% (0.34 0.02 0.02) = 0.001% HG3 GLU- 64 - HB2 GLU- 50 13.07 +/- 0.54 0.045% * 0.6741% (0.24 0.02 0.02) = 0.000% HB3 PRO 31 - HB2 GLU- 50 13.20 +/- 0.71 0.044% * 0.5902% (0.21 0.02 0.02) = 0.000% HB ILE 101 - HB2 GLU- 50 15.09 +/- 0.67 0.019% * 0.5294% (0.19 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB2 GLU- 50 19.60 +/- 1.03 0.004% * 1.4765% (0.53 0.02 0.02) = 0.000% HG3 PRO 86 - HB2 GLU- 50 21.61 +/- 1.83 0.002% * 2.0488% (0.74 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 50 22.23 +/- 1.09 0.002% * 1.4421% (0.52 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 GLU- 50 18.16 +/- 0.83 0.006% * 0.3276% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 110 - HB2 GLU- 50 24.75 +/- 2.14 0.001% * 1.6999% (0.61 0.02 0.02) = 0.000% T HB3 GLU- 10 - HB2 GLU- 50 27.72 +/- 1.66 0.001% * 0.7241% (0.26 0.02 0.02) = 0.000% HG2 PRO 116 - HB2 GLU- 50 25.90 +/- 4.78 0.001% * 0.2873% (0.10 0.02 0.02) = 0.000% T HB3 GLU- 107 - HB2 GLU- 50 25.34 +/- 1.66 0.001% * 0.3276% (0.12 0.02 0.02) = 0.000% Distance limit 4.10 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): 5 chemical-shift based assignments, quality = 0.798, support = 0.0197, residual support = 1.12: HB ILE 48 - HB3 GLU- 50 5.99 +/- 0.24 98.224% * 22.2165% (0.81 0.02 1.13) = 98.676% kept HB3 LEU 23 - HB3 GLU- 50 13.17 +/- 0.76 0.928% * 24.2817% (0.88 0.02 0.02) = 1.019% HB3 GLU- 18 - HB3 GLU- 50 13.70 +/- 0.84 0.733% * 5.5152% (0.20 0.02 0.02) = 0.183% HB2 LEU 17 - HB3 GLU- 50 18.79 +/- 0.44 0.106% * 23.4336% (0.85 0.02 0.02) = 0.113% HB2 LYS+ 117 - HB3 GLU- 50 29.66 +/- 3.86 0.010% * 24.5530% (0.89 0.02 0.02) = 0.011% Distance limit 4.19 A violated in 20 structures by 1.80 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 = 0.968, support = 2.12, residual support = 36.5: O HG3 LYS+ 72 - HD3 LYS+ 72 2.85 +/- 0.24 40.570% * 94.8397% (0.98 2.14 36.90) = 98.871% kept O HD3 LYS+ 108 - HG3 LYS+ 108 2.88 +/- 0.14 36.638% * 0.7286% (0.81 0.02 10.29) = 0.686% O HB2 LYS+ 72 - HD3 LYS+ 72 3.30 +/- 0.41 20.274% * 0.8331% (0.92 0.02 36.90) = 0.434% QB ALA 70 - HD3 LYS+ 72 5.28 +/- 1.09 2.441% * 0.1392% (0.15 0.02 2.12) = 0.009% HD3 LYS+ 108 - HD3 LYS+ 117 20.34 +/- 5.96 0.072% * 0.1850% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 72 - HG3 LYS+ 108 17.24 +/- 2.16 0.001% * 0.8550% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 72 - HG3 LYS+ 108 17.73 +/- 2.37 0.001% * 0.8052% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 LYS+ 72 18.38 +/- 2.80 0.001% * 0.7538% (0.83 0.02 0.02) = 0.000% QB ALA 70 - HG3 LYS+ 108 17.22 +/- 2.39 0.001% * 0.1346% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 72 - HD3 LYS+ 117 22.41 +/- 2.89 0.000% * 0.2171% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD3 LYS+ 72 19.85 +/- 1.84 0.000% * 0.1221% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG3 LYS+ 108 21.31 +/- 3.28 0.000% * 0.1181% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 72 - HD3 LYS+ 117 22.50 +/- 2.66 0.000% * 0.2044% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD3 LYS+ 117 22.44 +/- 4.10 0.000% * 0.0300% (0.03 0.02 0.02) = 0.000% QB ALA 70 - HD3 LYS+ 117 21.96 +/- 2.15 0.000% * 0.0342% (0.04 0.02 0.02) = 0.000% Distance limit 3.65 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. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HG3 LYS+ 113 - HB3 MET 126 17.80 +/- 4.19 23.722% * 5.5429% (0.29 0.02 0.02) = 25.070% QB ALA 70 - HB3 MET 126 17.66 +/- 3.64 34.920% * 3.5540% (0.19 0.02 0.02) = 23.662% HD3 LYS+ 113 - HB3 MET 126 18.20 +/- 4.61 24.081% * 3.9982% (0.21 0.02 0.02) = 18.357% HB3 LEU 67 - HB3 MET 126 22.69 +/- 3.18 6.068% * 13.0406% (0.68 0.02 0.02) = 15.087% T HG3 LYS+ 60 - HB3 MET 126 28.21 +/- 3.79 1.576% * 17.9187% (0.93 0.02 0.02) = 5.384% HG13 ILE 48 - HB3 MET 126 29.75 +/- 4.64 1.364% * 17.3313% (0.90 0.02 0.02) = 4.508% QG2 THR 38 - HB3 MET 126 25.19 +/- 5.00 4.814% * 2.7709% (0.14 0.02 0.02) = 2.543% T HG2 PRO 59 - HB3 MET 126 30.80 +/- 3.71 0.725% * 17.9187% (0.93 0.02 0.02) = 2.477% HG LEU 90 - HB3 MET 126 34.04 +/- 6.65 0.790% * 9.4484% (0.49 0.02 0.02) = 1.423% HB3 LYS+ 44 - HB3 MET 126 27.58 +/- 4.09 1.828% * 3.9982% (0.21 0.02 0.02) = 1.394% HG3 LYS+ 55 - HB3 MET 126 41.12 +/- 3.19 0.112% * 4.4780% (0.23 0.02 0.02) = 0.096% Peak unassigned. Peak 2403 (1.09, 4.00, 70.67 ppm): 3 chemical-shift based assignments, quality = 0.765, support = 2.81, residual support = 30.2: O T QG2 THR 95 - HB THR 95 2.17 +/- 0.01 99.997% * 99.1709% (0.77 2.81 30.20) = 100.000% kept QG2 THR 79 - HB THR 95 12.79 +/- 1.14 0.003% * 0.6745% (0.73 0.02 0.02) = 0.000% T QG2 THR 61 - HB THR 95 19.15 +/- 0.93 0.000% * 0.1546% (0.17 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2407 (0.95, 2.39, 29.27 ppm): 10 chemical-shift based assignments, quality = 0.524, support = 0.0145, residual support = 0.0145: QG2 ILE 29 - HB3 GLU- 50 6.48 +/- 0.56 70.018% * 16.8696% (0.72 0.02 0.02) = 72.622% kept QG2 VAL 62 - HB3 GLU- 50 7.84 +/- 0.63 24.397% * 14.6331% (0.63 0.02 0.02) = 21.949% QG2 VAL 99 - HB3 GLU- 50 10.32 +/- 0.46 4.553% * 17.6362% (0.75 0.02 0.02) = 4.936% QD1 LEU 17 - HB3 GLU- 50 14.77 +/- 0.79 0.578% * 7.5129% (0.32 0.02 0.02) = 0.267% QG2 VAL 73 - HB3 GLU- 50 19.92 +/- 1.21 0.091% * 16.3892% (0.70 0.02 0.02) = 0.092% QG1 VAL 105 - HB3 GLU- 50 19.34 +/- 1.09 0.109% * 8.1931% (0.35 0.02 0.02) = 0.055% QG2 VAL 105 - HB3 GLU- 50 19.71 +/- 1.45 0.107% * 6.8587% (0.29 0.02 0.02) = 0.045% HG12 ILE 68 - HB3 GLU- 50 19.59 +/- 1.24 0.097% * 3.2004% (0.14 0.02 0.02) = 0.019% HB2 ARG+ 84 - HB3 GLU- 50 24.01 +/- 1.81 0.031% * 6.2336% (0.27 0.02 0.02) = 0.012% HG3 LYS+ 110 - HB3 GLU- 50 26.41 +/- 2.63 0.020% * 2.4732% (0.11 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 20 structures by 0.98 A, eliminated. Peak unassigned. Peak 2410 (0.91, 4.00, 70.60 ppm): 14 chemical-shift based assignments, quality = 0.61, support = 0.586, residual support = 0.806: QG2 VAL 87 - HB THR 95 4.89 +/- 1.13 29.168% * 73.6053% (0.86 0.82 1.13) = 71.022% kept QD1 LEU 17 - HB THR 95 3.82 +/- 1.13 66.838% * 13.0275% (0.17 0.75 0.68) = 28.804% QG2 VAL 80 - HB THR 95 7.87 +/- 1.27 1.413% * 1.2073% (0.58 0.02 0.02) = 0.056% QG1 VAL 80 - HB THR 95 7.80 +/- 1.40 1.386% * 1.1269% (0.54 0.02 0.02) = 0.052% QG2 VAL 40 - HB THR 95 8.11 +/- 0.88 0.872% * 1.7851% (0.86 0.02 0.02) = 0.051% QD1 LEU 67 - HB THR 95 10.75 +/- 0.82 0.135% * 1.9511% (0.94 0.02 0.02) = 0.009% QG1 VAL 47 - HB THR 95 12.06 +/- 0.81 0.063% * 1.8829% (0.91 0.02 0.02) = 0.004% HB2 ARG+ 84 - HB THR 95 11.39 +/- 1.62 0.103% * 0.4432% (0.21 0.02 0.02) = 0.002% HG12 ILE 68 - HB THR 95 15.36 +/- 0.70 0.015% * 0.8183% (0.39 0.02 0.02) = 0.000% QG2 VAL 125 - HB THR 95 19.77 +/- 3.63 0.004% * 0.4963% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB THR 95 24.49 +/- 2.59 0.001% * 0.9689% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB THR 95 29.73 +/- 3.39 0.000% * 1.9861% (0.96 0.02 0.02) = 0.000% QG2 VAL 105 - HB THR 95 24.28 +/- 1.37 0.001% * 0.3939% (0.19 0.02 0.02) = 0.000% QG1 VAL 105 - HB THR 95 23.72 +/- 1.64 0.001% * 0.3071% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.28 A, kept. Peak 2414 (0.68, 4.00, 70.69 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 1.49, residual support = 12.9: T HG12 ILE 19 - HB THR 95 3.65 +/- 0.58 61.670% * 92.7797% (0.95 1.50 13.03) = 99.244% kept T QD1 ILE 19 - HB THR 95 4.18 +/- 0.31 30.266% * 1.1652% (0.90 0.02 13.03) = 0.612% QG2 VAL 94 - HB THR 95 5.44 +/- 0.22 6.178% * 1.2182% (0.94 0.02 25.71) = 0.131% QG2 THR 96 - HB THR 95 6.67 +/- 0.39 1.794% * 0.3896% (0.30 0.02 14.01) = 0.012% QG2 ILE 68 - HB THR 95 11.72 +/- 0.52 0.065% * 1.2182% (0.94 0.02 0.02) = 0.001% QG1 VAL 62 - HB THR 95 16.51 +/- 1.75 0.012% * 1.0107% (0.78 0.02 0.02) = 0.000% QG2 ILE 48 - HB THR 95 16.31 +/- 0.63 0.009% * 1.2620% (0.97 0.02 0.02) = 0.000% QG2 ILE 101 - HB THR 95 17.27 +/- 0.38 0.006% * 0.9563% (0.73 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2416 (0.70, 0.39, 29.23 ppm): 10 chemical-shift based assignments, quality = 0.829, support = 6.38, residual support = 174.7: O QG2 ILE 48 - HG12 ILE 48 2.74 +/- 0.42 99.712% * 98.2962% (0.83 6.38 174.67) = 100.000% kept QG2 ILE 101 - HG12 ILE 48 10.35 +/- 1.06 0.049% * 0.3319% (0.89 0.02 0.02) = 0.000% QG1 VAL 40 - HG12 ILE 48 9.07 +/- 1.50 0.163% * 0.0833% (0.22 0.02 0.02) = 0.000% QD1 ILE 19 - HG12 ILE 48 12.08 +/- 1.01 0.026% * 0.1892% (0.51 0.02 0.02) = 0.000% QG2 THR 96 - HG12 ILE 48 15.72 +/- 1.09 0.005% * 0.3335% (0.90 0.02 0.02) = 0.000% QD1 ILE 68 - HG12 ILE 48 12.55 +/- 1.61 0.021% * 0.0744% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HG12 ILE 48 14.62 +/- 1.57 0.009% * 0.1498% (0.40 0.02 0.02) = 0.000% QG2 ILE 68 - HG12 ILE 48 14.59 +/- 1.47 0.007% * 0.1627% (0.44 0.02 0.02) = 0.000% QG2 VAL 94 - HG12 ILE 48 15.91 +/- 1.00 0.005% * 0.1627% (0.44 0.02 0.02) = 0.000% HG LEU 74 - HG12 ILE 48 17.36 +/- 1.40 0.002% * 0.2162% (0.58 0.02 0.02) = 0.000% Distance limit 5.25 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 = 5.21, residual support = 174.5: O T HG12 ILE 48 - HG13 ILE 48 1.75 +/- 0.00 77.042% * 99.6181% (0.90 5.22 174.67) = 99.886% kept O T QD1 ILE 48 - HG13 ILE 48 2.14 +/- 0.02 22.958% * 0.3819% (0.90 0.02 174.67) = 0.114% Distance limit 4.33 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 = 0.304, support = 2.07, residual support = 16.6: HZ PHE 34 - HD3 LYS+ 32 4.03 +/- 0.87 42.391% * 57.0006% (0.54 3.64 29.21) = 56.763% kept QE PHE 34 - HD3 LYS+ 32 3.81 +/- 0.38 43.676% * 42.1218% (0.54 2.69 29.21) = 43.218% QD PHE 34 - HD3 LYS+ 32 5.53 +/- 0.36 5.204% * 0.0968% (0.17 0.02 29.21) = 0.012% HZ2 TRP 51 - HD3 LYS+ 60 6.82 +/- 1.92 7.320% * 0.0359% (0.06 0.02 0.02) = 0.006% HE22 GLN 102 - HD3 LYS+ 60 8.29 +/- 2.09 1.380% * 0.0359% (0.06 0.02 0.02) = 0.001% HZ2 TRP 51 - HD3 LYS+ 32 16.46 +/- 1.21 0.007% * 0.3130% (0.54 0.02 0.02) = 0.000% QE PHE 34 - HD3 LYS+ 60 16.53 +/- 2.01 0.010% * 0.0359% (0.06 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 LYS+ 32 23.62 +/- 1.63 0.001% * 0.3130% (0.54 0.02 0.02) = 0.000% HZ PHE 34 - HD3 LYS+ 60 17.94 +/- 2.25 0.006% * 0.0359% (0.06 0.02 0.02) = 0.000% QD PHE 34 - HD3 LYS+ 60 17.81 +/- 1.97 0.006% * 0.0111% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.03 A, kept. Peak 2434 (4.52, 1.58, 28.84 ppm): 12 chemical-shift based assignments, quality = 0.227, support = 0.0114, residual support = 0.0114: HA ALA 103 - HD3 LYS+ 60 7.39 +/- 1.65 56.842% * 13.9880% (0.40 0.02 0.02) = 57.120% kept HB THR 46 - HD3 LYS+ 32 8.55 +/- 1.43 29.392% * 14.1447% (0.40 0.02 0.02) = 29.867% HB THR 46 - HD3 LYS+ 60 12.08 +/- 1.78 6.782% * 22.6057% (0.64 0.02 0.02) = 11.014% HA SER 77 - HD3 LYS+ 60 13.75 +/- 2.17 2.425% * 4.5640% (0.13 0.02 0.02) = 0.795% HA LEU 17 - HD3 LYS+ 32 12.06 +/- 0.25 3.742% * 2.8558% (0.08 0.02 0.02) = 0.768% HB THR 79 - HD3 LYS+ 60 19.30 +/- 2.04 0.289% * 11.2257% (0.32 0.02 0.02) = 0.233% HB THR 79 - HD3 LYS+ 32 19.73 +/- 1.24 0.183% * 7.0240% (0.20 0.02 0.02) = 0.092% HA CYS 123 - HD3 LYS+ 60 21.32 +/- 2.88 0.145% * 4.5640% (0.13 0.02 0.02) = 0.047% HA ALA 103 - HD3 LYS+ 32 25.44 +/- 1.34 0.037% * 8.7525% (0.25 0.02 0.02) = 0.023% HA SER 77 - HD3 LYS+ 32 21.55 +/- 1.87 0.100% * 2.8558% (0.08 0.02 0.02) = 0.020% HA LEU 17 - HD3 LYS+ 60 25.02 +/- 2.10 0.056% * 4.5640% (0.13 0.02 0.02) = 0.018% HA CYS 123 - HD3 LYS+ 32 32.42 +/- 2.46 0.009% * 2.8558% (0.08 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 16 structures by 1.95 A, eliminated. Peak unassigned. Peak 2435 (3.10, 3.08, 28.99 ppm): 3 chemical-shift based assignments, quality = 0.127, support = 0.237, residual support = 7.36: HA VAL 47 - HB3 TRP 51 2.93 +/- 0.25 99.513% * 91.6853% (0.13 0.24 7.36) = 99.986% kept HA1 GLY 58 - HB3 TRP 51 7.57 +/- 1.05 0.456% * 2.4957% (0.04 0.02 3.50) = 0.012% HB3 ASP- 25 - HB3 TRP 51 11.85 +/- 1.27 0.031% * 5.8190% (0.10 0.02 0.02) = 0.002% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2436 (2.06, 2.10, 28.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2437 (2.05, 2.02, 29.04 ppm): 3 diagonal assignments: HB3 GLU- 54 - HB3 GLU- 54 (0.22) kept HB2 GLU- 45 - HB2 GLU- 45 (0.20) HB3 GLU- 45 - HB3 GLU- 45 (0.17) Peak 2440 (1.59, 1.58, 28.87 ppm): 2 diagonal assignments: HD3 LYS+ 60 - HD3 LYS+ 60 (0.28) kept HD3 LYS+ 32 - HD3 LYS+ 32 (0.23) Peak 2441 (8.27, 4.15, 70.06 ppm): 7 chemical-shift based assignments, quality = 0.372, support = 2.67, residual support = 20.4: O HN THR 106 - HB THR 106 2.80 +/- 0.60 99.979% * 95.4766% (0.37 2.67 20.37) = 100.000% kept HN ASP- 115 - HB THR 106 17.94 +/- 4.14 0.021% * 0.8259% (0.43 0.02 0.02) = 0.000% HN ASP- 28 - HB THR 106 27.99 +/- 1.97 0.000% * 0.7709% (0.40 0.02 0.02) = 0.000% HN ASN 89 - HB THR 106 37.27 +/- 2.09 0.000% * 1.2569% (0.65 0.02 0.02) = 0.000% HN GLN 16 - HB THR 106 41.73 +/- 1.54 0.000% * 1.2211% (0.63 0.02 0.02) = 0.000% HN ALA 91 - HB THR 106 39.61 +/- 1.69 0.000% * 0.2385% (0.12 0.02 0.02) = 0.000% HN GLU- 12 - HB THR 106 45.26 +/- 1.66 0.000% * 0.2101% (0.11 0.02 0.02) = 0.000% Distance limit 5.25 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 = 3.45, residual support = 25.6: O HN THR 38 - HB THR 38 2.28 +/- 0.09 99.948% * 98.3573% (0.65 3.45 25.56) = 100.000% kept HN LYS+ 44 - HB THR 38 8.57 +/- 0.44 0.039% * 0.4513% (0.52 0.02 0.02) = 0.000% HD22 ASN 89 - HB THR 38 12.65 +/- 2.69 0.009% * 0.6215% (0.71 0.02 0.02) = 0.000% HN LEU 90 - HB THR 38 12.16 +/- 1.15 0.005% * 0.5699% (0.65 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 2445 (4.36, 1.57, 28.63 ppm): 8 chemical-shift based assignments, quality = 0.576, support = 3.76, residual support = 44.6: HA LYS+ 60 - HD3 LYS+ 60 3.40 +/- 0.56 97.691% * 96.8120% (0.58 3.76 44.64) = 99.983% kept HB THR 61 - HD3 LYS+ 60 7.41 +/- 1.11 2.166% * 0.6920% (0.77 0.02 18.83) = 0.016% HA TRP 51 - HD3 LYS+ 60 12.48 +/- 1.68 0.100% * 0.5443% (0.61 0.02 0.02) = 0.001% HA2 GLY 26 - HD3 LYS+ 60 14.58 +/- 2.02 0.034% * 0.7347% (0.82 0.02 0.02) = 0.000% HA SER 27 - HD3 LYS+ 60 18.23 +/- 1.58 0.007% * 0.3944% (0.44 0.02 0.02) = 0.000% HA ALA 37 - HD3 LYS+ 60 23.12 +/- 2.23 0.002% * 0.4244% (0.47 0.02 0.02) = 0.000% HA SER 88 - HD3 LYS+ 60 26.08 +/- 2.71 0.001% * 0.1669% (0.19 0.02 0.02) = 0.000% HA ALA 91 - HD3 LYS+ 60 30.31 +/- 2.11 0.000% * 0.2314% (0.26 0.02 0.02) = 0.000% Distance limit 4.64 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, 1.57, 28.65 ppm): 12 chemical-shift based assignments, quality = 0.67, support = 1.0, residual support = 44.6: O T HE3 LYS+ 60 - HD3 LYS+ 60 2.49 +/- 0.20 99.023% * 89.5134% (0.67 1.00 44.64) = 99.983% kept HA1 GLY 58 - HD3 LYS+ 60 6.15 +/- 1.05 0.926% * 1.5411% (0.58 0.02 0.02) = 0.016% HB3 ASN 57 - HD3 LYS+ 60 9.51 +/- 1.13 0.043% * 1.9567% (0.73 0.02 0.02) = 0.001% HB2 HIS+ 98 - HD3 LYS+ 60 14.68 +/- 2.00 0.004% * 2.3374% (0.88 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 60 18.77 +/- 2.20 0.001% * 2.0320% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD3 LYS+ 60 26.52 +/- 2.19 0.000% * 2.1009% (0.79 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 32 17.81 +/- 1.75 0.001% * 0.0680% (0.03 0.02 0.02) = 0.000% HB3 ASN 57 - HD3 LYS+ 32 19.70 +/- 2.16 0.001% * 0.0863% (0.03 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 32 20.06 +/- 0.88 0.000% * 0.1031% (0.04 0.02 0.02) = 0.000% T HE3 LYS+ 60 - HD3 LYS+ 32 20.26 +/- 2.82 0.001% * 0.0789% (0.03 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD3 LYS+ 32 22.47 +/- 2.68 0.000% * 0.0926% (0.03 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 32 28.95 +/- 1.46 0.000% * 0.0896% (0.03 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2461 (2.91, 1.50, 28.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2462 (2.91, 1.17, 28.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2463 (2.76, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2464 (2.18, 1.58, 28.51 ppm): 16 chemical-shift based assignments, quality = 0.346, support = 1.05, residual support = 0.584: HG2 GLU- 64 - HD3 LYS+ 60 5.30 +/- 1.61 37.300% * 65.1498% (0.40 1.21 0.67) = 87.266% kept HG3 GLU- 64 - HD3 LYS+ 60 5.86 +/- 0.88 12.682% * 25.1881% (0.37 0.50 0.67) = 11.471% HG2 GLN 102 - HD3 LYS+ 60 6.15 +/- 1.77 22.231% * 1.0955% (0.40 0.02 0.02) = 0.875% HA1 GLY 58 - HD3 LYS+ 60 6.15 +/- 1.05 20.375% * 0.3385% (0.12 0.02 0.02) = 0.248% HB3 PRO 104 - HD3 LYS+ 60 10.84 +/- 2.01 1.760% * 1.0386% (0.38 0.02 0.02) = 0.066% HB VAL 47 - HD3 LYS+ 60 8.06 +/- 1.78 4.594% * 0.2738% (0.10 0.02 0.02) = 0.045% HG2 PRO 104 - HD3 LYS+ 60 11.34 +/- 1.77 0.479% * 0.7542% (0.28 0.02 0.02) = 0.013% HB VAL 99 - HD3 LYS+ 60 10.66 +/- 1.50 0.350% * 1.0136% (0.37 0.02 0.02) = 0.013% HB3 GLU- 75 - HD3 LYS+ 60 12.20 +/- 1.76 0.152% * 0.3972% (0.15 0.02 0.02) = 0.002% HG2 PRO 112 - HD3 LYS+ 60 14.43 +/- 1.93 0.053% * 1.0715% (0.39 0.02 0.02) = 0.002% HB2 ASP- 82 - HD3 LYS+ 60 21.27 +/- 2.02 0.005% * 1.0980% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 78 - HD3 LYS+ 60 18.35 +/- 1.83 0.012% * 0.1694% (0.06 0.02 0.02) = 0.000% HG2 MET 126 - HD3 LYS+ 60 28.22 +/- 4.59 0.003% * 0.4923% (0.18 0.02 0.02) = 0.000% HB3 PRO 35 - HD3 LYS+ 60 25.65 +/- 2.30 0.002% * 0.6906% (0.25 0.02 0.02) = 0.000% HG2 GLN 16 - HD3 LYS+ 60 29.99 +/- 2.40 0.001% * 1.0596% (0.39 0.02 0.02) = 0.000% HG3 GLN 16 - HD3 LYS+ 60 29.89 +/- 2.29 0.001% * 0.1694% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.58 A, kept. Peak 2465 (1.86, 1.58, 28.50 ppm): 8 chemical-shift based assignments, quality = 0.304, support = 3.39, residual support = 44.6: O HB3 LYS+ 60 - HD3 LYS+ 60 3.29 +/- 0.36 78.428% * 97.1679% (0.30 3.39 44.64) = 99.962% kept HB2 PRO 59 - HD3 LYS+ 60 4.62 +/- 0.79 20.961% * 0.1253% (0.07 0.02 11.07) = 0.034% HB2 LYS+ 66 - HD3 LYS+ 60 8.66 +/- 1.80 0.453% * 0.3207% (0.17 0.02 0.02) = 0.002% HB2 PRO 104 - HD3 LYS+ 60 11.99 +/- 1.83 0.135% * 0.6206% (0.33 0.02 0.02) = 0.001% HG2 PRO 112 - HD3 LYS+ 60 14.43 +/- 1.93 0.017% * 0.1380% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 72 - HD3 LYS+ 60 19.30 +/- 1.95 0.002% * 0.5976% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 120 - HD3 LYS+ 60 18.91 +/- 2.26 0.003% * 0.3207% (0.17 0.02 0.02) = 0.000% HB VAL 94 - HD3 LYS+ 60 21.83 +/- 2.08 0.001% * 0.7091% (0.38 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2466 (1.63, 0.92, 28.65 ppm): 9 chemical-shift based assignments, quality = 0.21, support = 5.28, residual support = 111.6: O T HB ILE 68 - HG12 ILE 68 2.63 +/- 0.26 99.501% * 97.8175% (0.21 5.28 111.60) = 99.999% kept HB VAL 122 - HG12 ILE 68 9.15 +/- 1.42 0.165% * 0.3705% (0.21 0.02 0.02) = 0.001% HG2 LYS+ 110 - HG12 ILE 68 9.15 +/- 2.66 0.251% * 0.1695% (0.10 0.02 0.02) = 0.000% HG12 ILE 101 - HG12 ILE 68 10.30 +/- 1.35 0.031% * 0.3747% (0.21 0.02 0.02) = 0.000% HB3 ARG+ 22 - HG12 ILE 68 10.37 +/- 1.38 0.034% * 0.1419% (0.08 0.02 0.02) = 0.000% HG LEU 23 - HG12 ILE 68 12.23 +/- 1.28 0.011% * 0.3780% (0.21 0.02 0.02) = 0.000% T HG LEU 43 - HG12 ILE 68 14.54 +/- 1.35 0.004% * 0.3705% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG12 ILE 68 16.39 +/- 0.61 0.002% * 0.3027% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG12 ILE 68 22.83 +/- 1.38 0.000% * 0.0748% (0.04 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2469 (1.57, 1.34, 28.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2470 (1.50, 1.49, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2471 (1.46, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2472 (1.42, 4.04, 70.00 ppm): 12 chemical-shift based assignments, quality = 0.678, support = 2.95, residual support = 25.6: O QG2 THR 38 - HB THR 38 2.17 +/- 0.01 99.396% * 94.3788% (0.68 2.95 25.56) = 99.996% kept QB ALA 37 - HB THR 38 5.18 +/- 0.32 0.583% * 0.6409% (0.68 0.02 4.74) = 0.004% HD3 LYS+ 44 - HB THR 38 10.85 +/- 1.23 0.008% * 0.7242% (0.77 0.02 0.02) = 0.000% QB ALA 91 - HB THR 38 12.90 +/- 0.70 0.002% * 0.6820% (0.72 0.02 0.02) = 0.000% HG LEU 90 - HB THR 38 12.07 +/- 1.89 0.005% * 0.3037% (0.32 0.02 0.02) = 0.000% HG LEU 67 - HB THR 38 12.82 +/- 1.57 0.003% * 0.5075% (0.54 0.02 0.02) = 0.000% QB ALA 93 - HB THR 38 13.45 +/- 0.55 0.002% * 0.4779% (0.51 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB THR 38 15.68 +/- 0.83 0.001% * 0.2280% (0.24 0.02 0.02) = 0.000% HG13 ILE 100 - HB THR 38 21.32 +/- 1.40 0.000% * 0.4779% (0.51 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB THR 38 27.04 +/- 2.70 0.000% * 0.5646% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB THR 38 26.45 +/- 2.71 0.000% * 0.4779% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB THR 38 26.59 +/- 1.22 0.000% * 0.5365% (0.57 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2473 (1.42, 1.57, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.362, support = 0.0102, residual support = 0.0102: HD3 LYS+ 44 - HD3 LYS+ 60 10.32 +/- 2.37 43.351% * 11.3016% (0.71 0.02 0.02) = 50.757% kept HG13 ILE 100 - HD3 LYS+ 60 11.26 +/- 1.58 27.057% * 8.6755% (0.55 0.02 0.02) = 24.318% HG LEU 67 - HD3 LYS+ 60 13.78 +/- 2.05 6.532% * 9.1304% (0.58 0.02 0.02) = 6.179% HD3 LYS+ 113 - HD3 LYS+ 60 15.29 +/- 2.60 6.530% * 8.2066% (0.52 0.02 0.02) = 5.552% HG3 LYS+ 55 - HD3 LYS+ 60 15.14 +/- 1.44 5.333% * 7.7287% (0.49 0.02 0.02) = 4.270% HG3 LYS+ 113 - HD3 LYS+ 60 15.15 +/- 2.56 5.690% * 6.7640% (0.43 0.02 0.02) = 3.988% QG2 THR 38 - HD3 LYS+ 60 15.53 +/- 1.96 3.231% * 9.5666% (0.60 0.02 0.02) = 3.202% QB ALA 37 - HD3 LYS+ 60 20.58 +/- 1.91 0.562% * 11.0287% (0.70 0.02 0.02) = 0.642% HD3 LYS+ 20 - HD3 LYS+ 60 18.73 +/- 1.85 1.037% * 4.4839% (0.28 0.02 0.02) = 0.482% QB ALA 93 - HD3 LYS+ 60 22.10 +/- 1.67 0.372% * 8.6755% (0.55 0.02 0.02) = 0.334% QB ALA 91 - HD3 LYS+ 60 23.98 +/- 1.66 0.228% * 10.3634% (0.65 0.02 0.02) = 0.245% HG LEU 90 - HD3 LYS+ 60 29.41 +/- 3.56 0.076% * 4.0753% (0.26 0.02 0.02) = 0.032% Distance limit 3.82 A violated in 20 structures by 6.50 A, eliminated. Peak unassigned. Peak 2474 (1.17, 4.16, 70.07 ppm): 5 chemical-shift based assignments, quality = 0.938, support = 1.93, residual support = 20.4: O T QG2 THR 106 - HB THR 106 2.16 +/- 0.01 99.999% * 97.0275% (0.94 1.93 20.37) = 100.000% kept HG3 PRO 59 - HB THR 106 16.18 +/- 1.60 0.001% * 0.8385% (0.78 0.02 0.02) = 0.000% HB2 LEU 74 - HB THR 106 23.15 +/- 2.13 0.000% * 0.8708% (0.81 0.02 0.02) = 0.000% HB2 LEU 43 - HB THR 106 29.03 +/- 1.81 0.000% * 0.9840% (0.92 0.02 0.02) = 0.000% QB ALA 33 - HB THR 106 32.72 +/- 1.28 0.000% * 0.2791% (0.26 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2475 (1.18, 1.49, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2476 (1.18, 1.17, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2477 (1.16, 1.58, 28.63 ppm): 7 chemical-shift based assignments, quality = 0.671, support = 2.83, residual support = 11.1: HG3 PRO 59 - HD3 LYS+ 60 3.49 +/- 0.21 99.301% * 97.8300% (0.67 2.83 11.07) = 99.999% kept HD3 LYS+ 111 - HD3 LYS+ 60 9.72 +/- 1.97 0.602% * 0.1089% (0.11 0.02 0.02) = 0.001% QG2 THR 106 - HD3 LYS+ 60 13.41 +/- 1.72 0.044% * 0.5123% (0.50 0.02 0.02) = 0.000% HB2 LEU 43 - HD3 LYS+ 60 14.84 +/- 2.45 0.030% * 0.5893% (0.57 0.02 0.02) = 0.000% HB2 LEU 74 - HD3 LYS+ 60 15.47 +/- 1.88 0.018% * 0.2901% (0.28 0.02 0.02) = 0.000% QB ALA 33 - HD3 LYS+ 60 21.22 +/- 1.76 0.002% * 0.5123% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 32 - HD3 LYS+ 60 20.62 +/- 1.98 0.003% * 0.1571% (0.15 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2478 (0.93, 1.58, 28.57 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 62 - HD3 LYS+ 60 8.13 +/- 1.40 45.529% * 8.9883% (0.36 0.02 0.02) = 48.440% QG1 VAL 105 - HD3 LYS+ 60 10.60 +/- 1.78 16.758% * 11.2001% (0.45 0.02 0.02) = 22.218% QG2 VAL 105 - HD3 LYS+ 60 11.18 +/- 1.62 8.884% * 11.2001% (0.45 0.02 0.02) = 11.778% QG2 VAL 99 - HD3 LYS+ 60 9.63 +/- 1.59 17.177% * 3.1210% (0.12 0.02 0.02) = 6.346% HG12 ILE 68 - HD3 LYS+ 60 12.92 +/- 2.14 2.899% * 9.7369% (0.39 0.02 0.02) = 3.341% QG2 VAL 73 - HD3 LYS+ 60 12.87 +/- 1.68 2.954% * 7.7106% (0.31 0.02 0.02) = 2.696% QG2 ILE 29 - HD3 LYS+ 60 12.44 +/- 1.60 3.105% * 7.2615% (0.29 0.02 0.02) = 2.669% HG3 LYS+ 110 - HD3 LYS+ 60 16.35 +/- 3.24 1.396% * 8.9883% (0.36 0.02 0.02) = 1.485% QG2 VAL 80 - HD3 LYS+ 60 16.24 +/- 1.95 0.607% * 7.7106% (0.31 0.02 0.02) = 0.554% QD1 LEU 17 - HD3 LYS+ 60 19.34 +/- 2.03 0.199% * 11.2250% (0.45 0.02 0.02) = 0.264% HB2 ARG+ 84 - HD3 LYS+ 60 22.30 +/- 2.37 0.096% * 11.1257% (0.44 0.02 0.02) = 0.127% HG3 LYS+ 117 - HD3 LYS+ 60 20.65 +/- 4.13 0.394% * 1.7320% (0.07 0.02 0.02) = 0.081% Peak unassigned. Peak 2479 (0.91, 4.04, 70.01 ppm): 13 chemical-shift based assignments, quality = 0.349, support = 0.506, residual support = 2.66: QG1 VAL 80 - HB THR 38 4.71 +/- 0.56 37.900% * 69.8244% (0.37 0.53 2.80) = 94.754% kept QG2 VAL 80 - HB THR 38 4.44 +/- 0.50 50.017% * 2.4414% (0.34 0.02 2.80) = 4.372% QG2 VAL 40 - HB THR 38 6.68 +/- 0.66 4.545% * 3.9807% (0.56 0.02 0.02) = 0.648% QD1 LEU 17 - HB THR 38 6.29 +/- 0.80 7.120% * 0.6654% (0.09 0.02 0.02) = 0.170% QG2 VAL 87 - HB THR 38 11.77 +/- 1.40 0.169% * 3.9807% (0.56 0.02 0.02) = 0.024% QD1 LEU 67 - HB THR 38 11.91 +/- 0.75 0.127% * 4.2741% (0.60 0.02 0.02) = 0.019% QG1 VAL 47 - HB THR 38 13.03 +/- 0.82 0.072% * 4.1616% (0.59 0.02 0.02) = 0.011% HB2 ARG+ 84 - HB THR 38 15.56 +/- 1.58 0.033% * 0.8534% (0.12 0.02 0.02) = 0.001% HG12 ILE 68 - HB THR 38 19.63 +/- 1.26 0.006% * 1.6184% (0.23 0.02 0.02) = 0.000% QG2 VAL 125 - HB THR 38 21.24 +/- 4.04 0.008% * 1.1990% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB THR 38 27.46 +/- 4.30 0.001% * 4.3123% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB THR 38 28.24 +/- 2.33 0.001% * 1.9333% (0.27 0.02 0.02) = 0.000% QG2 VAL 105 - HB THR 38 26.29 +/- 1.87 0.001% * 0.7552% (0.11 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 6 structures by 0.13 A, kept. Peak 2480 (0.77, 1.78, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2481 (0.70, 1.58, 28.48 ppm): 10 chemical-shift based assignments, quality = 0.191, support = 0.0112, residual support = 0.225: QG2 ILE 101 - HD3 LYS+ 60 6.18 +/- 1.25 52.371% * 15.7711% (0.34 0.02 0.40) = 55.964% kept QG2 ILE 48 - HD3 LYS+ 60 6.59 +/- 1.98 41.904% * 14.9620% (0.32 0.02 0.02) = 42.482% QG1 VAL 62 - HD3 LYS+ 60 8.97 +/- 1.24 4.118% * 2.7641% (0.06 0.02 0.02) = 0.771% QG2 ILE 68 - HD3 LYS+ 60 12.83 +/- 1.66 0.495% * 10.2103% (0.22 0.02 0.02) = 0.342% QG2 THR 96 - HD3 LYS+ 60 16.08 +/- 1.70 0.120% * 14.9303% (0.32 0.02 0.02) = 0.122% QG1 VAL 40 - HD3 LYS+ 60 12.36 +/- 2.56 0.677% * 2.4353% (0.05 0.02 0.02) = 0.112% QD1 ILE 19 - HD3 LYS+ 60 15.83 +/- 1.93 0.111% * 11.4610% (0.25 0.02 0.02) = 0.086% HG LEU 74 - HD3 LYS+ 60 16.84 +/- 2.08 0.101% * 7.6825% (0.17 0.02 0.02) = 0.053% QG2 VAL 94 - HD3 LYS+ 60 18.04 +/- 1.63 0.057% * 10.2103% (0.22 0.02 0.02) = 0.040% HG12 ILE 19 - HD3 LYS+ 60 18.38 +/- 2.07 0.046% * 9.5730% (0.21 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 12 structures by 0.83 A, eliminated. Peak unassigned. Peak 2482 (0.62, 1.58, 28.44 ppm): 2 chemical-shift based assignments, quality = 0.0819, support = 0.0184, residual support = 0.0184: QG2 ILE 48 - HD3 LYS+ 60 6.59 +/- 1.98 80.404% * 73.3775% (0.09 0.02 0.02) = 91.876% kept QD1 LEU 23 - HD3 LYS+ 60 9.44 +/- 1.52 19.596% * 26.6225% (0.03 0.02 0.02) = 8.124% Distance limit 5.48 A violated in 14 structures by 1.59 A, eliminated. Peak unassigned. Peak 2483 (9.31, 1.62, 28.17 ppm): 4 chemical-shift based assignments, quality = 0.443, support = 4.43, residual support = 150.4: HN LEU 23 - HG LEU 23 3.42 +/- 0.94 96.501% * 98.0101% (0.44 4.43 150.41) = 99.968% kept HN ILE 29 - HG LEU 23 5.97 +/- 1.32 3.494% * 0.8567% (0.86 0.02 2.02) = 0.032% HN LEU 23 - HB VAL 122 21.28 +/- 0.92 0.003% * 0.3861% (0.39 0.02 0.02) = 0.000% HN ILE 29 - HB VAL 122 23.81 +/- 1.02 0.002% * 0.7471% (0.75 0.02 0.02) = 0.000% Distance limit 5.28 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 = 4.97, residual support = 111.6: O HA ILE 68 - HG13 ILE 68 3.26 +/- 0.34 98.192% * 99.1553% (0.74 4.97 111.60) = 99.995% kept HA SER 69 - HG13 ILE 68 6.69 +/- 0.19 1.435% * 0.3257% (0.60 0.02 8.78) = 0.005% HA MET 97 - HG13 ILE 68 8.48 +/- 0.75 0.369% * 0.1131% (0.21 0.02 0.02) = 0.000% HA PRO 31 - HG13 ILE 68 17.91 +/- 1.06 0.004% * 0.4059% (0.75 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 2486 (4.99, 0.93, 28.37 ppm): 5 chemical-shift based assignments, quality = 0.816, support = 5.87, residual support = 111.6: O HA ILE 68 - HG12 ILE 68 3.27 +/- 0.54 97.955% * 99.0392% (0.82 5.87 111.60) = 99.993% kept HA SER 69 - HG12 ILE 68 6.64 +/- 0.36 1.611% * 0.3677% (0.89 0.02 8.78) = 0.006% HA MET 97 - HG12 ILE 68 8.86 +/- 0.64 0.427% * 0.1743% (0.42 0.02 0.02) = 0.001% HA PRO 31 - HG12 ILE 68 18.57 +/- 0.98 0.005% * 0.3588% (0.87 0.02 0.02) = 0.000% HA ALA 33 - HG12 ILE 68 21.99 +/- 0.96 0.002% * 0.0600% (0.15 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 2487 (4.51, 2.91, 28.20 ppm): 5 chemical-shift based assignments, quality = 0.513, support = 0.0165, residual support = 0.0165: HA CYS 123 - HB2 CYS 121 6.70 +/- 0.79 82.826% * 21.3072% (0.62 0.02 0.02) = 82.619% kept HA SER 77 - HB2 CYS 121 9.86 +/- 2.37 16.342% * 21.3072% (0.62 0.02 0.02) = 16.301% HB THR 79 - HB2 CYS 121 15.29 +/- 2.11 0.750% * 28.7617% (0.84 0.02 0.02) = 1.009% HB THR 46 - HB2 CYS 121 23.05 +/- 2.15 0.066% * 21.3072% (0.62 0.02 0.02) = 0.066% HA LYS+ 32 - HB2 CYS 121 28.70 +/- 1.37 0.017% * 7.3167% (0.21 0.02 0.02) = 0.006% Distance limit 5.47 A violated in 18 structures by 1.23 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 = 3.38, residual support = 88.3: O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 99.884% * 95.3250% (0.73 3.38 88.31) = 99.999% kept HB3 MET 97 - HG12 ILE 19 5.63 +/- 0.66 0.112% * 0.6394% (0.83 0.02 1.49) = 0.001% HG3 ARG+ 84 - HG12 ILE 19 12.22 +/- 1.69 0.002% * 0.7225% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG12 ILE 19 13.58 +/- 1.28 0.001% * 0.7306% (0.95 0.02 0.02) = 0.000% HB3 ARG+ 22 - HG12 ILE 19 11.55 +/- 0.56 0.001% * 0.1641% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG12 ILE 19 15.39 +/- 0.87 0.000% * 0.5352% (0.69 0.02 0.02) = 0.000% HB ILE 100 - HG12 ILE 19 16.18 +/- 0.84 0.000% * 0.5633% (0.73 0.02 0.02) = 0.000% T HD3 LYS+ 55 - HG12 ILE 19 24.91 +/- 1.48 0.000% * 0.6394% (0.83 0.02 0.02) = 0.000% HB3 MET 126 - HG12 ILE 19 29.09 +/- 5.19 0.000% * 0.6804% (0.88 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2497 (1.38, 0.92, 28.42 ppm): 13 chemical-shift based assignments, quality = 0.843, support = 4.23, residual support = 111.6: O HG13 ILE 68 - HG12 ILE 68 1.75 +/- 0.00 96.800% * 97.4491% (0.84 4.23 111.60) = 99.994% kept HG13 ILE 100 - HG12 ILE 68 4.10 +/- 1.13 3.177% * 0.1893% (0.35 0.02 0.02) = 0.006% HG LEU 67 - HG12 ILE 68 7.62 +/- 0.84 0.020% * 0.1728% (0.32 0.02 28.71) = 0.000% HG3 ARG+ 22 - HG12 ILE 68 11.11 +/- 1.31 0.002% * 0.0911% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG12 ILE 68 15.74 +/- 1.28 0.000% * 0.3519% (0.64 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 68 16.73 +/- 1.07 0.000% * 0.4356% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG12 ILE 68 16.74 +/- 0.59 0.000% * 0.3687% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG12 ILE 68 16.50 +/- 0.89 0.000% * 0.2064% (0.38 0.02 0.02) = 0.000% QB ALA 93 - HG12 ILE 68 17.30 +/- 0.58 0.000% * 0.1893% (0.35 0.02 0.02) = 0.000% QB ALA 37 - HG12 ILE 68 19.34 +/- 1.37 0.000% * 0.1025% (0.19 0.02 0.02) = 0.000% HB3 LEU 17 - HG12 ILE 68 21.50 +/- 0.66 0.000% * 0.1280% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 81 - HG12 ILE 68 20.84 +/- 1.07 0.000% * 0.0911% (0.17 0.02 0.02) = 0.000% QB ALA 11 - HG12 ILE 68 25.89 +/- 1.13 0.000% * 0.2241% (0.41 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2498 (0.91, 1.39, 28.32 ppm): 26 chemical-shift based assignments, quality = 0.684, support = 4.23, residual support = 111.6: O HG12 ILE 68 - HG13 ILE 68 1.75 +/- 0.00 96.582% * 94.6697% (0.68 4.23 111.60) = 99.997% kept HG12 ILE 68 - HG13 ILE 100 4.10 +/- 1.13 3.167% * 0.0556% (0.09 0.02 0.02) = 0.002% QD1 LEU 67 - HG13 ILE 68 5.43 +/- 0.81 0.166% * 0.5214% (0.80 0.02 28.71) = 0.001% QG1 VAL 47 - HG13 ILE 68 8.66 +/- 1.10 0.009% * 0.4729% (0.72 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG13 ILE 68 10.15 +/- 2.66 0.007% * 0.4977% (0.76 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 68 9.50 +/- 1.10 0.005% * 0.4213% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG13 ILE 100 9.24 +/- 3.19 0.031% * 0.0619% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HG13 ILE 100 8.31 +/- 0.90 0.011% * 0.0648% (0.10 0.02 0.02) = 0.000% QG1 VAL 47 - HG13 ILE 100 8.31 +/- 0.74 0.010% * 0.0588% (0.09 0.02 0.02) = 0.000% QG2 VAL 80 - HG13 ILE 68 13.20 +/- 1.39 0.001% * 0.5649% (0.86 0.02 0.02) = 0.000% QG2 VAL 87 - HG13 ILE 68 12.79 +/- 1.04 0.001% * 0.4213% (0.64 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG13 ILE 68 12.52 +/- 1.17 0.001% * 0.2920% (0.45 0.02 0.02) = 0.000% QG1 VAL 105 - HG13 ILE 68 13.32 +/- 1.44 0.001% * 0.2221% (0.34 0.02 0.02) = 0.000% QG2 VAL 105 - HG13 ILE 68 14.08 +/- 1.43 0.000% * 0.2677% (0.41 0.02 0.02) = 0.000% QG1 VAL 80 - HG13 ILE 68 13.42 +/- 1.10 0.001% * 0.2010% (0.31 0.02 0.02) = 0.000% QG1 VAL 105 - HG13 ILE 100 10.91 +/- 2.00 0.003% * 0.0276% (0.04 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 100 11.56 +/- 1.12 0.002% * 0.0524% (0.08 0.02 0.02) = 0.000% QG2 VAL 105 - HG13 ILE 100 11.64 +/- 1.59 0.002% * 0.0333% (0.05 0.02 0.02) = 0.000% QD1 LEU 17 - HG13 ILE 68 15.46 +/- 0.92 0.000% * 0.2444% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG13 ILE 68 20.39 +/- 2.58 0.000% * 0.5649% (0.86 0.02 0.02) = 0.000% QG2 VAL 87 - HG13 ILE 100 14.75 +/- 1.54 0.000% * 0.0524% (0.08 0.02 0.02) = 0.000% QG2 VAL 80 - HG13 ILE 100 15.65 +/- 1.49 0.000% * 0.0702% (0.11 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG13 ILE 100 15.94 +/- 1.55 0.000% * 0.0363% (0.06 0.02 0.02) = 0.000% QG1 VAL 80 - HG13 ILE 100 15.94 +/- 1.16 0.000% * 0.0250% (0.04 0.02 0.02) = 0.000% QD1 LEU 17 - HG13 ILE 100 17.44 +/- 1.16 0.000% * 0.0304% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG13 ILE 100 22.00 +/- 2.84 0.000% * 0.0702% (0.11 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2499 (0.92, 0.92, 28.38 ppm): 1 diagonal assignment: HG12 ILE 68 - HG12 ILE 68 (0.89) kept Peak 2500 (0.73, 0.92, 28.40 ppm): 8 chemical-shift based assignments, quality = 0.879, support = 4.51, residual support = 111.6: O QD1 ILE 68 - HG12 ILE 68 2.14 +/- 0.01 99.436% * 98.2119% (0.88 4.51 111.60) = 99.998% kept HG3 LYS+ 66 - HG12 ILE 68 6.91 +/- 1.42 0.421% * 0.3786% (0.76 0.02 0.02) = 0.002% HG LEU 74 - HG12 ILE 68 7.12 +/- 0.87 0.114% * 0.2998% (0.61 0.02 7.52) = 0.000% QG1 VAL 40 - HG12 ILE 68 11.17 +/- 1.15 0.007% * 0.4326% (0.87 0.02 0.02) = 0.000% QG2 ILE 101 - HG12 ILE 68 10.45 +/- 0.77 0.008% * 0.2185% (0.44 0.02 0.02) = 0.000% QG2 THR 96 - HG12 ILE 68 10.50 +/- 1.12 0.009% * 0.0972% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG12 ILE 68 11.91 +/- 1.37 0.005% * 0.0764% (0.15 0.02 0.02) = 0.000% QG2 ILE 48 - HG12 ILE 68 14.88 +/- 1.58 0.001% * 0.2850% (0.58 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2501 (0.71, 3.92, 69.55 ppm): 10 chemical-shift based assignments, quality = 0.754, support = 2.38, residual support = 26.1: O QG2 THR 96 - HB THR 96 2.16 +/- 0.01 99.685% * 96.0688% (0.75 2.38 26.10) = 99.999% kept QG2 VAL 94 - HB THR 96 6.25 +/- 1.00 0.249% * 0.3057% (0.29 0.02 0.02) = 0.001% QG2 ILE 68 - HB THR 96 8.69 +/- 0.51 0.025% * 0.3057% (0.29 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 96 9.51 +/- 0.28 0.014% * 0.3652% (0.34 0.02 0.02) = 0.000% HG12 ILE 19 - HB THR 96 9.53 +/- 0.54 0.015% * 0.2779% (0.26 0.02 0.02) = 0.000% QD1 ILE 68 - HB THR 96 11.01 +/- 0.51 0.006% * 0.2514% (0.23 0.02 0.02) = 0.000% HG LEU 74 - HB THR 96 13.78 +/- 1.33 0.002% * 0.6226% (0.58 0.02 0.02) = 0.000% QG1 VAL 40 - HB THR 96 12.56 +/- 1.25 0.003% * 0.2779% (0.26 0.02 0.02) = 0.000% QG2 ILE 101 - HB THR 96 14.96 +/- 0.57 0.001% * 0.7924% (0.74 0.02 0.02) = 0.000% QG2 ILE 48 - HB THR 96 17.76 +/- 0.72 0.000% * 0.7323% (0.68 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2502 (0.68, 1.68, 28.25 ppm): 16 chemical-shift based assignments, quality = 0.877, support = 3.38, residual support = 88.2: O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 77.162% * 95.7964% (0.88 3.38 88.31) = 99.836% kept O T QD1 ILE 19 - HG13 ILE 19 2.15 +/- 0.01 22.785% * 0.5331% (0.83 0.02 88.31) = 0.164% QG2 VAL 94 - HG13 ILE 19 6.31 +/- 0.41 0.038% * 0.5574% (0.87 0.02 0.02) = 0.000% QG2 THR 96 - HG13 ILE 19 8.02 +/- 0.40 0.009% * 0.1783% (0.28 0.02 0.02) = 0.000% QG2 ILE 68 - HG13 ILE 19 12.27 +/- 0.66 0.001% * 0.5574% (0.87 0.02 0.02) = 0.000% QG2 ILE 101 - HD3 LYS+ 55 10.12 +/- 1.16 0.004% * 0.1018% (0.16 0.02 0.02) = 0.000% QG1 VAL 62 - HG13 ILE 19 14.48 +/- 1.59 0.000% * 0.4625% (0.72 0.02 0.02) = 0.000% QG2 ILE 48 - HG13 ILE 19 14.37 +/- 0.56 0.000% * 0.5774% (0.90 0.02 0.02) = 0.000% QG2 ILE 48 - HD3 LYS+ 55 13.16 +/- 1.03 0.001% * 0.1343% (0.21 0.02 0.02) = 0.000% QG2 ILE 101 - HG13 ILE 19 16.59 +/- 0.49 0.000% * 0.4375% (0.68 0.02 0.02) = 0.000% QG1 VAL 62 - HD3 LYS+ 55 18.31 +/- 1.40 0.000% * 0.1076% (0.17 0.02 0.02) = 0.000% QG2 VAL 94 - HD3 LYS+ 55 19.37 +/- 1.77 0.000% * 0.1296% (0.20 0.02 0.02) = 0.000% QG2 ILE 68 - HD3 LYS+ 55 21.05 +/- 1.24 0.000% * 0.1296% (0.20 0.02 0.02) = 0.000% T QD1 ILE 19 - HD3 LYS+ 55 21.10 +/- 1.27 0.000% * 0.1240% (0.19 0.02 0.02) = 0.000% QG2 THR 96 - HD3 LYS+ 55 19.13 +/- 1.46 0.000% * 0.0415% (0.06 0.02 0.02) = 0.000% T HG12 ILE 19 - HD3 LYS+ 55 24.91 +/- 1.48 0.000% * 0.1317% (0.20 0.02 0.02) = 0.000% Distance limit 4.12 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 = 4.73, residual support = 149.9: O T QD2 LEU 23 - HG LEU 23 2.10 +/- 0.02 50.872% * 98.8284% (0.99 4.75 150.41) = 99.632% kept O T QG1 VAL 122 - HB VAL 122 2.12 +/- 0.02 49.128% * 0.3779% (0.90 0.02 0.02) = 0.368% T QG1 VAL 122 - HG LEU 23 18.09 +/- 0.89 0.000% * 0.4124% (0.98 0.02 0.02) = 0.000% T QD2 LEU 23 - HB VAL 122 18.26 +/- 0.85 0.000% * 0.3813% (0.91 0.02 0.02) = 0.000% Distance limit 4.78 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 = 5.21, residual support = 88.3: O T QG2 ILE 19 - HG12 ILE 19 2.38 +/- 0.46 100.000% *100.0000% (0.76 5.21 88.31) = 100.000% kept Distance limit 5.02 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 = 3.0, residual support = 26.1: O HN THR 96 - HB THR 96 2.79 +/- 0.41 85.779% * 98.0346% (0.93 3.00 26.10) = 99.948% kept HN MET 97 - HB THR 96 4.15 +/- 0.28 12.791% * 0.2711% (0.38 0.02 5.18) = 0.041% HN ARG+ 22 - HB THR 96 6.31 +/- 0.75 1.276% * 0.6364% (0.90 0.02 0.02) = 0.010% HN PHE 21 - HB THR 96 8.65 +/- 0.69 0.150% * 0.6579% (0.93 0.02 0.02) = 0.001% HN LEU 17 - HB THR 96 14.34 +/- 0.36 0.005% * 0.3999% (0.57 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2507 (7.08, 4.39, 69.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2508 (4.83, 3.92, 69.48 ppm): 4 chemical-shift based assignments, quality = 0.296, support = 2.31, residual support = 26.1: O HA THR 96 - HB THR 96 2.95 +/- 0.16 99.948% * 97.4680% (0.30 2.31 26.10) = 100.000% kept HA LEU 23 - HB THR 96 10.54 +/- 0.73 0.050% * 0.5506% (0.19 0.02 0.02) = 0.000% HB THR 39 - HB THR 96 19.88 +/- 0.67 0.001% * 1.5998% (0.56 0.02 0.02) = 0.000% HA ASP- 115 - HB THR 96 27.80 +/- 2.17 0.000% * 0.3816% (0.13 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 2509 (4.48, 1.22, 28.01 ppm): 9 chemical-shift based assignments, quality = 0.876, support = 5.8, residual support = 86.9: O HA ILE 100 - HG12 ILE 100 2.82 +/- 0.52 99.729% * 98.2295% (0.88 5.80 86.88) = 99.999% kept HA GLN 102 - HG12 ILE 100 7.99 +/- 0.53 0.244% * 0.3390% (0.88 0.02 0.02) = 0.001% HA SER 77 - HG12 ILE 100 14.37 +/- 1.67 0.016% * 0.1932% (0.50 0.02 0.02) = 0.000% HA CYS 123 - HG12 ILE 100 17.62 +/- 1.75 0.005% * 0.1932% (0.50 0.02 0.02) = 0.000% HA GLU- 50 - HG12 ILE 100 18.45 +/- 0.72 0.002% * 0.1510% (0.39 0.02 0.02) = 0.000% HA LYS+ 32 - HG12 ILE 100 21.42 +/- 0.96 0.001% * 0.3544% (0.92 0.02 0.02) = 0.000% HA MET 126 - HG12 ILE 100 24.01 +/- 2.14 0.001% * 0.3664% (0.95 0.02 0.02) = 0.000% HB THR 79 - HG12 ILE 100 20.03 +/- 1.49 0.002% * 0.0818% (0.21 0.02 0.02) = 0.000% HA MET 118 - HG12 ILE 100 20.78 +/- 2.26 0.001% * 0.0916% (0.24 0.02 0.02) = 0.000% Distance limit 5.40 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): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 ARG+ 84 - QD2 LEU 67 5.06 +/- 1.23 34.420% * 8.8497% (0.48 0.02 0.02) = 38.085% HB3 LYS+ 66 - QD2 LEU 67 5.84 +/- 0.93 17.237% * 14.5907% (0.78 0.02 6.14) = 31.444% HB3 MET 97 - QD2 LEU 67 5.76 +/- 1.11 11.571% * 12.2143% (0.66 0.02 0.02) = 17.671% HB ILE 68 - QD2 LEU 67 5.18 +/- 1.18 32.203% * 2.2764% (0.12 0.02 28.71) = 9.166% HB ILE 100 - QD2 LEU 67 8.29 +/- 0.75 0.933% * 14.0498% (0.75 0.02 0.02) = 1.640% HB3 ARG+ 22 - QD2 LEU 67 9.62 +/- 1.34 0.449% * 15.5274% (0.83 0.02 0.02) = 0.872% HG LEU 43 - QD2 LEU 67 7.70 +/- 0.89 1.607% * 2.2764% (0.12 0.02 0.02) = 0.457% HB VAL 122 - QD2 LEU 67 8.50 +/- 1.55 1.064% * 2.2764% (0.12 0.02 0.02) = 0.303% HB3 LYS+ 81 - QD2 LEU 67 10.37 +/- 0.74 0.241% * 8.1875% (0.44 0.02 0.02) = 0.247% HG LEU 23 - QD2 LEU 67 11.47 +/- 0.70 0.118% * 3.3288% (0.18 0.02 0.02) = 0.049% HG12 ILE 101 - QD2 LEU 67 11.16 +/- 0.62 0.139% * 2.5953% (0.14 0.02 0.02) = 0.045% HB3 MET 126 - QD2 LEU 67 17.84 +/- 2.85 0.016% * 10.8814% (0.58 0.02 0.02) = 0.021% HD3 LYS+ 55 - QD2 LEU 67 21.46 +/- 1.26 0.003% * 2.9458% (0.16 0.02 0.02) = 0.001% Peak unassigned. Peak 2523 (1.40, 1.22, 28.00 ppm): 13 chemical-shift based assignments, quality = 0.953, support = 3.9, residual support = 86.9: O HG13 ILE 100 - HG12 ILE 100 1.75 +/- 0.00 97.051% * 96.9242% (0.95 3.90 86.88) = 99.992% kept HG13 ILE 68 - HG12 ILE 100 4.24 +/- 1.36 2.941% * 0.2667% (0.51 0.02 0.02) = 0.008% HG LEU 67 - HG12 ILE 100 10.07 +/- 1.55 0.004% * 0.4892% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 44 - HG12 ILE 100 11.37 +/- 1.76 0.002% * 0.2084% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG12 ILE 100 14.13 +/- 0.90 0.000% * 0.4680% (0.90 0.02 0.02) = 0.000% QB ALA 93 - HG12 ILE 100 17.29 +/- 0.50 0.000% * 0.4969% (0.95 0.02 0.02) = 0.000% QG2 THR 38 - HG12 ILE 100 16.42 +/- 1.36 0.000% * 0.1264% (0.24 0.02 0.02) = 0.000% QB ALA 37 - HG12 ILE 100 20.69 +/- 1.95 0.000% * 0.4234% (0.81 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG12 ILE 100 16.12 +/- 1.76 0.000% * 0.0888% (0.17 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 100 17.66 +/- 1.36 0.000% * 0.1729% (0.33 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 100 19.20 +/- 0.71 0.000% * 0.1565% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG12 ILE 100 19.62 +/- 1.63 0.000% * 0.1003% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 55 - HG12 ILE 100 19.14 +/- 1.66 0.000% * 0.0782% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2524 (1.23, 1.40, 27.99 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 3.9, residual support = 86.9: O T HG12 ILE 100 - HG13 ILE 100 1.75 +/- 0.00 97.003% * 99.4548% (0.92 3.90 86.88) = 99.996% kept T HG12 ILE 100 - HG13 ILE 68 4.24 +/- 1.36 2.940% * 0.1285% (0.23 0.02 0.02) = 0.004% HB2 LEU 67 - HG13 ILE 68 6.54 +/- 0.89 0.051% * 0.0839% (0.15 0.02 28.71) = 0.000% HB2 LEU 67 - HG13 ILE 100 9.31 +/- 1.08 0.006% * 0.3328% (0.60 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2525 (1.22, 1.22, 27.96 ppm): 1 diagonal assignment: HG12 ILE 100 - HG12 ILE 100 (0.94) kept Peak 2526 (1.21, 0.80, 27.93 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 3.43, residual support = 75.8: O HB2 LEU 67 - QD2 LEU 67 2.70 +/- 0.42 99.644% * 99.5317% (0.91 3.43 75.77) = 99.998% kept T HG12 ILE 100 - QD2 LEU 67 8.20 +/- 1.26 0.356% * 0.4683% (0.74 0.02 0.02) = 0.002% Distance limit 4.12 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 = 4.63, residual support = 86.9: O T QG2 ILE 100 - HG13 ILE 100 2.38 +/- 0.14 96.724% * 84.5361% (0.15 4.63 86.88) = 99.997% kept T QG2 ILE 100 - HG13 ILE 68 5.17 +/- 0.78 2.076% * 0.0523% (0.02 0.02 0.02) = 0.001% QD2 LEU 67 - HG13 ILE 68 5.72 +/- 1.19 1.108% * 0.0594% (0.02 0.02 28.71) = 0.001% QD2 LEU 67 - HG13 ILE 100 8.46 +/- 1.03 0.074% * 0.4145% (0.17 0.02 0.02) = 0.000% QD1 ILE 29 - HG13 ILE 100 12.56 +/- 0.60 0.005% * 2.2390% (0.92 0.02 0.02) = 0.000% QG1 VAL 94 - HG13 ILE 100 14.45 +/- 0.60 0.002% * 1.7187% (0.71 0.02 0.02) = 0.000% QD1 ILE 29 - HG13 ILE 68 13.13 +/- 0.79 0.004% * 0.3206% (0.13 0.02 0.02) = 0.000% QG1 VAL 94 - HG13 ILE 68 13.45 +/- 0.80 0.003% * 0.2461% (0.10 0.02 0.02) = 0.000% QD2 LEU 17 - HG13 ILE 100 17.75 +/- 0.72 0.001% * 1.1521% (0.48 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG13 ILE 100 22.39 +/- 2.80 0.000% * 2.3617% (0.97 0.02 0.02) = 0.000% T QD2 LEU 17 - HG13 ILE 68 15.85 +/- 1.05 0.001% * 0.1650% (0.07 0.02 0.02) = 0.000% QD2 LEU 90 - HG13 ILE 100 21.65 +/- 1.71 0.000% * 0.8883% (0.37 0.02 0.02) = 0.000% QG1 VAL 13 - HG13 ILE 100 25.53 +/- 1.10 0.000% * 2.2390% (0.92 0.02 0.02) = 0.000% QG2 VAL 13 - HG13 ILE 100 25.67 +/- 1.18 0.000% * 2.0531% (0.85 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG13 ILE 68 20.78 +/- 2.64 0.000% * 0.3382% (0.14 0.02 0.02) = 0.000% QD1 LEU 90 - HG13 ILE 100 22.65 +/- 1.71 0.000% * 0.4145% (0.17 0.02 0.02) = 0.000% QD2 LEU 90 - HG13 ILE 68 19.54 +/- 1.87 0.000% * 0.1272% (0.05 0.02 0.02) = 0.000% QG1 VAL 13 - HG13 ILE 68 24.12 +/- 1.23 0.000% * 0.3206% (0.13 0.02 0.02) = 0.000% QG2 VAL 13 - HG13 ILE 68 24.45 +/- 1.21 0.000% * 0.2940% (0.12 0.02 0.02) = 0.000% QD1 LEU 90 - HG13 ILE 68 20.56 +/- 1.82 0.000% * 0.0594% (0.02 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.203, support = 0.0119, residual support = 0.0119: T QD2 LEU 67 - HG12 ILE 100 8.20 +/- 1.26 80.434% * 5.5589% (0.34 0.02 0.02) = 59.560% kept QD1 ILE 29 - HG12 ILE 100 11.50 +/- 0.52 12.705% * 16.2606% (1.00 0.02 0.02) = 27.518% QG1 VAL 94 - HG12 ILE 100 13.42 +/- 0.66 4.804% * 15.0438% (0.92 0.02 0.02) = 9.627% QD2 LEU 17 - HG12 ILE 100 16.93 +/- 0.95 1.143% * 11.8339% (0.73 0.02 0.02) = 1.802% QD2 LEU 90 - HG12 ILE 100 20.90 +/- 1.79 0.391% * 9.8845% (0.61 0.02 0.02) = 0.515% HG2 LYS+ 117 - HG12 ILE 100 23.22 +/- 2.71 0.263% * 14.6154% (0.90 0.02 0.02) = 0.511% QG1 VAL 13 - HG12 ILE 100 24.56 +/- 1.22 0.134% * 16.2606% (1.00 0.02 0.02) = 0.290% QG2 VAL 13 - HG12 ILE 100 24.65 +/- 1.08 0.126% * 10.5424% (0.65 0.02 0.02) = 0.177% Distance limit 4.61 A violated in 20 structures by 3.60 A, eliminated. Peak unassigned. Peak 2529 (0.81, 0.81, 27.87 ppm): 1 diagonal assignment: QD2 LEU 67 - QD2 LEU 67 (0.99) kept Peak 2530 (0.48, 0.81, 27.90 ppm): 2 chemical-shift based assignments, quality = 0.373, support = 4.62, residual support = 34.8: QD2 LEU 74 - QD2 LEU 67 2.49 +/- 0.76 98.570% * 98.8827% (0.37 4.62 34.78) = 99.984% kept QD2 LEU 43 - QD2 LEU 67 6.69 +/- 1.25 1.430% * 1.1173% (0.98 0.02 0.02) = 0.016% Distance limit 4.40 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 = 2.43, residual support = 34.8: QD1 LEU 74 - QD2 LEU 67 3.97 +/- 0.35 100.000% *100.0000% (0.74 2.43 34.78) = 100.000% kept Distance limit 5.31 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 = 5.84, residual support = 123.7: HN LEU 74 - HG LEU 74 3.40 +/- 0.64 99.877% * 98.0851% (0.61 5.84 123.71) = 100.000% kept HN LYS+ 113 - HG LEU 74 11.06 +/- 1.28 0.108% * 0.3582% (0.65 0.02 0.02) = 0.000% HN GLU- 18 - HG LEU 74 18.59 +/- 1.40 0.008% * 0.2914% (0.53 0.02 0.02) = 0.000% HN GLU- 107 - HG LEU 74 20.28 +/- 1.13 0.003% * 0.5525% (1.00 0.02 0.02) = 0.000% HN GLY 92 - HG LEU 74 22.15 +/- 1.52 0.003% * 0.5238% (0.94 0.02 0.02) = 0.000% HN GLU- 10 - HG LEU 74 28.95 +/- 2.32 0.001% * 0.1889% (0.34 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 2533 (4.47, 2.05, 27.61 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 MET 118 - HG2 PRO 116 9.08 +/- 0.89 12.083% * 2.6792% (0.11 0.02 0.02) = 21.447% HA CYS 123 - HG2 PRO 112 7.95 +/- 1.47 21.012% * 1.4742% (0.06 0.02 0.02) = 20.521% HA CYS 123 - HG2 PRO 116 15.45 +/- 4.02 5.295% * 3.2291% (0.13 0.02 0.02) = 11.327% HA SER 77 - HG2 PRO 112 9.27 +/- 0.69 9.372% * 1.4742% (0.06 0.02 0.02) = 9.154% HA SER 77 - HG2 PRO 116 14.47 +/- 4.29 4.168% * 3.2291% (0.13 0.02 0.02) = 8.916% HA CYS 123 - HG3 PRO 112 8.43 +/- 1.89 18.793% * 0.3920% (0.02 0.02 0.02) = 4.881% HA ILE 100 - HG2 PRO 112 12.52 +/- 0.71 1.591% * 3.5149% (0.15 0.02 0.02) = 3.704% HA SER 77 - HG3 PRO 112 8.81 +/- 0.64 13.021% * 0.3920% (0.02 0.02 0.02) = 3.382% HA GLN 102 - HG2 PRO 112 13.51 +/- 1.06 1.118% * 3.5149% (0.15 0.02 0.02) = 2.604% HA MET 118 - HG2 PRO 112 11.97 +/- 1.37 2.503% * 1.2232% (0.05 0.02 0.02) = 2.028% HA ILE 100 - HG3 PRO 86 16.53 +/- 3.48 0.521% * 5.0717% (0.21 0.02 0.02) = 1.750% HA MET 126 - HG2 PRO 116 22.26 +/- 5.44 0.297% * 7.7850% (0.32 0.02 0.02) = 1.531% HA GLN 102 - HG2 PRO 116 19.09 +/- 3.48 0.285% * 7.6989% (0.32 0.02 0.02) = 1.456% HA LYS+ 32 - HG3 PRO 86 16.61 +/- 1.76 0.325% * 4.6404% (0.19 0.02 0.02) = 0.999% HA ILE 100 - HG3 PRO 112 12.62 +/- 0.80 1.596% * 0.9347% (0.04 0.02 0.02) = 0.988% HA GLN 102 - HG3 PRO 112 13.05 +/- 1.18 1.519% * 0.9347% (0.04 0.02 0.02) = 0.941% HA MET 118 - HG3 PRO 112 11.48 +/- 1.53 3.607% * 0.3253% (0.01 0.02 0.02) = 0.777% HA MET 126 - HG2 PRO 112 16.22 +/- 1.10 0.306% * 3.5542% (0.15 0.02 0.02) = 0.719% HA MET 126 - HG3 PRO 86 24.01 +/- 5.91 0.172% * 5.1284% (0.21 0.02 0.02) = 0.586% HA SER 77 - HG3 PRO 86 16.39 +/- 1.32 0.328% * 2.1272% (0.09 0.02 0.02) = 0.462% HA ILE 100 - HG2 PRO 116 21.52 +/- 3.20 0.084% * 7.6989% (0.32 0.02 0.02) = 0.428% HA GLN 102 - HG3 PRO 86 22.31 +/- 3.25 0.066% * 5.0717% (0.21 0.02 0.02) = 0.221% HB THR 79 - HG2 PRO 116 20.03 +/- 4.62 0.264% * 1.2119% (0.05 0.02 0.02) = 0.212% HB THR 79 - HG3 PRO 86 16.25 +/- 0.98 0.347% * 0.7984% (0.03 0.02 0.02) = 0.183% HA CYS 123 - HG3 PRO 86 20.24 +/- 2.42 0.124% * 2.1272% (0.09 0.02 0.02) = 0.175% HA MET 126 - HG3 PRO 112 16.71 +/- 1.58 0.240% * 0.9451% (0.04 0.02 0.02) = 0.150% HB THR 79 - HG2 PRO 112 16.04 +/- 1.01 0.358% * 0.5533% (0.02 0.02 0.02) = 0.131% HA GLU- 50 - HG2 PRO 116 27.48 +/- 4.87 0.025% * 4.1324% (0.17 0.02 0.02) = 0.069% HA GLU- 50 - HG3 PRO 86 23.69 +/- 1.98 0.036% * 2.7223% (0.11 0.02 0.02) = 0.065% HB THR 79 - HG3 PRO 112 15.86 +/- 1.00 0.407% * 0.1471% (0.01 0.02 0.02) = 0.040% HA MET 118 - HG3 PRO 86 24.14 +/- 3.23 0.034% * 1.7650% (0.07 0.02 0.02) = 0.039% HA GLU- 50 - HG2 PRO 112 24.07 +/- 1.11 0.031% * 1.8866% (0.08 0.02 0.02) = 0.039% HA LYS+ 32 - HG2 PRO 112 26.92 +/- 0.72 0.015% * 3.2160% (0.13 0.02 0.02) = 0.033% HA LYS+ 32 - HG2 PRO 116 34.21 +/- 3.96 0.005% * 7.0441% (0.29 0.02 0.02) = 0.021% HA GLU- 50 - HG3 PRO 112 23.47 +/- 1.33 0.038% * 0.5017% (0.02 0.02 0.02) = 0.013% HA LYS+ 32 - HG3 PRO 112 27.03 +/- 0.96 0.016% * 0.8552% (0.04 0.02 0.02) = 0.009% Peak unassigned. Peak 2534 (4.29, 1.77, 27.51 ppm): Eliminated by volume filter. No tentative assignment possible. 16 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA PRO 52 - HG3 ARG+ 53 4.88 +/- 0.85 49.698% * 6.6260% (0.48 0.02 5.70) = 49.944% HD3 PRO 59 - HG3 ARG+ 53 4.86 +/- 0.76 49.312% * 6.6260% (0.48 0.02 0.02) = 49.556% HA ILE 29 - HG3 ARG+ 53 9.79 +/- 1.10 0.728% * 2.5371% (0.18 0.02 0.02) = 0.280% HA VAL 65 - HG3 ARG+ 53 12.33 +/- 1.17 0.159% * 5.9029% (0.43 0.02 0.02) = 0.142% HA GLU- 64 - HG3 ARG+ 53 15.31 +/- 1.18 0.043% * 3.1126% (0.22 0.02 0.02) = 0.020% HA THR 106 - HG3 ARG+ 53 18.40 +/- 1.22 0.014% * 8.8061% (0.64 0.02 0.02) = 0.019% HA VAL 94 - HG3 ARG+ 53 19.60 +/- 0.78 0.009% * 6.9735% (0.50 0.02 0.02) = 0.009% HA GLU- 75 - HG3 ARG+ 53 17.91 +/- 0.78 0.015% * 2.8164% (0.20 0.02 0.02) = 0.006% HA CYS 121 - HG3 ARG+ 53 23.03 +/- 1.43 0.003% * 8.6318% (0.62 0.02 0.02) = 0.004% HA SER 85 - HG3 ARG+ 53 22.88 +/- 1.51 0.004% * 6.6260% (0.48 0.02 0.02) = 0.004% HA VAL 122 - HG3 ARG+ 53 23.88 +/- 1.23 0.003% * 8.4233% (0.61 0.02 0.02) = 0.003% HB3 CYS 121 - HG3 ARG+ 53 24.40 +/- 1.56 0.002% * 9.1046% (0.66 0.02 0.02) = 0.003% HA ASP- 36 - HG3 ARG+ 53 24.28 +/- 0.77 0.002% * 6.9735% (0.50 0.02 0.02) = 0.002% HA LEU 90 - HG3 ARG+ 53 25.68 +/- 0.99 0.002% * 8.8061% (0.64 0.02 0.02) = 0.002% HA ARG+ 84 - HG3 ARG+ 53 24.80 +/- 0.97 0.002% * 6.6260% (0.48 0.02 0.02) = 0.002% HA ALA 93 - HG3 ARG+ 53 22.42 +/- 0.95 0.004% * 1.4079% (0.10 0.02 0.02) = 0.001% Peak unassigned. Peak 2535 (4.30, 1.68, 27.61 ppm): 14 chemical-shift based assignments, quality = 0.188, support = 3.93, residual support = 21.1: O HA ARG+ 84 - HG3 ARG+ 84 3.39 +/- 0.47 88.001% * 85.7837% (0.19 3.94 21.13) = 99.922% kept HA SER 85 - HG3 ARG+ 84 5.39 +/- 0.93 11.318% * 0.4360% (0.19 0.02 3.18) = 0.065% HA CYS 121 - HG3 ARG+ 84 10.48 +/- 1.64 0.316% * 1.7640% (0.76 0.02 0.02) = 0.007% HB3 CYS 121 - HG3 ARG+ 84 11.11 +/- 1.47 0.173% * 1.4251% (0.62 0.02 0.02) = 0.003% HA VAL 122 - HG3 ARG+ 84 11.17 +/- 1.81 0.133% * 0.8268% (0.36 0.02 0.02) = 0.001% HA ASP- 36 - HG3 ARG+ 84 14.86 +/- 1.76 0.017% * 2.1260% (0.92 0.02 0.02) = 0.000% HA LEU 90 - HG3 ARG+ 84 16.52 +/- 1.45 0.008% * 0.9876% (0.43 0.02 0.02) = 0.000% HA VAL 65 - HG3 ARG+ 84 14.81 +/- 1.22 0.016% * 0.3399% (0.15 0.02 0.02) = 0.000% HA VAL 94 - HG3 ARG+ 84 15.94 +/- 1.57 0.010% * 0.4904% (0.21 0.02 0.02) = 0.000% HA ALA 93 - HG3 ARG+ 84 19.12 +/- 1.61 0.003% * 1.4251% (0.62 0.02 0.02) = 0.000% HA ILE 29 - HG3 ARG+ 84 21.77 +/- 1.84 0.001% * 1.8400% (0.80 0.02 0.02) = 0.000% HA THR 106 - HG3 ARG+ 84 25.96 +/- 1.11 0.001% * 1.6835% (0.73 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 ARG+ 84 21.26 +/- 1.58 0.002% * 0.4360% (0.19 0.02 0.02) = 0.000% HA PRO 52 - HG3 ARG+ 84 25.85 +/- 1.44 0.001% * 0.4360% (0.19 0.02 0.02) = 0.000% Distance limit 5.04 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 = 0.425, support = 0.017, residual support = 0.017: HB2 SER 77 - HG2 PRO 112 8.74 +/- 1.15 74.688% * 20.7692% (0.50 0.02 0.02) = 84.964% kept T HD2 PRO 116 - HG2 PRO 112 12.25 +/- 2.31 17.516% * 12.1032% (0.29 0.02 0.02) = 11.612% T HD2 PRO 86 - HG2 PRO 112 16.91 +/- 1.41 1.913% * 14.0776% (0.34 0.02 0.02) = 1.475% HD2 PRO 116 - HG2 PRO 104 20.97 +/- 4.70 2.025% * 6.0322% (0.15 0.02 0.02) = 0.669% HB2 SER 77 - HG2 PRO 104 22.37 +/- 3.78 1.054% * 10.3514% (0.25 0.02 0.02) = 0.597% HB THR 96 - HG2 PRO 112 18.39 +/- 1.05 1.024% * 6.2002% (0.15 0.02 0.02) = 0.348% T HA GLU- 45 - HG2 PRO 112 18.92 +/- 1.26 0.879% * 3.3652% (0.08 0.02 0.02) = 0.162% T HD3 PRO 35 - HG2 PRO 112 26.03 +/- 0.94 0.120% * 10.2224% (0.25 0.02 0.02) = 0.067% HA GLU- 45 - HG2 PRO 104 20.25 +/- 1.64 0.573% * 1.6772% (0.04 0.02 0.02) = 0.053% HD2 PRO 86 - HG2 PRO 104 30.32 +/- 3.41 0.069% * 7.0163% (0.17 0.02 0.02) = 0.027% HB THR 96 - HG2 PRO 104 26.84 +/- 1.32 0.109% * 3.0902% (0.07 0.02 0.02) = 0.018% HD3 PRO 35 - HG2 PRO 104 33.20 +/- 1.89 0.029% * 5.0949% (0.12 0.02 0.02) = 0.008% Distance limit 4.97 A violated in 20 structures by 3.77 A, eliminated. Peak unassigned. Peak 2537 (3.84, 2.02, 27.60 ppm): 50 chemical-shift based assignments, quality = 0.304, support = 2.8, residual support = 19.8: O T HD3 PRO 116 - HG2 PRO 116 2.80 +/- 0.21 20.880% * 86.0598% (0.30 2.81 19.84) = 99.651% kept O T HD3 PRO 86 - HG2 PRO 86 2.48 +/- 0.28 47.437% * 0.0819% (0.04 0.02 1.12) = 0.215% O T HD3 PRO 86 - HG3 PRO 86 2.73 +/- 0.28 30.081% * 0.0540% (0.03 0.02 1.12) = 0.090% HA LYS+ 117 - HG2 PRO 116 6.10 +/- 0.82 0.281% * 1.9461% (0.97 0.02 0.02) = 0.030% HB2 SER 85 - HG2 PRO 86 5.47 +/- 0.55 0.426% * 0.1728% (0.09 0.02 0.02) = 0.004% HB2 SER 85 - HG3 PRO 86 5.24 +/- 0.57 0.547% * 0.1139% (0.06 0.02 0.02) = 0.003% HA2 GLY 114 - HG2 PRO 116 8.11 +/- 0.61 0.037% * 0.9664% (0.48 0.02 0.02) = 0.002% HB3 SER 77 - HG2 PRO 116 13.28 +/- 4.66 0.022% * 0.9664% (0.48 0.02 0.02) = 0.001% HA2 GLY 114 - HG3 PRO 112 7.55 +/- 1.22 0.103% * 0.1802% (0.09 0.02 0.02) = 0.001% HA2 GLY 114 - HG2 PRO 112 8.57 +/- 1.17 0.044% * 0.1220% (0.06 0.02 0.02) = 0.000% T HD3 PRO 116 - HG3 PRO 112 11.22 +/- 2.48 0.040% * 0.1143% (0.06 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 112 9.24 +/- 1.01 0.023% * 0.1802% (0.09 0.02 0.02) = 0.000% HB3 SER 88 - HG2 PRO 86 9.72 +/- 1.06 0.014% * 0.1859% (0.09 0.02 0.02) = 0.000% HB3 SER 88 - HG3 PRO 86 9.35 +/- 1.28 0.020% * 0.1226% (0.06 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 112 9.86 +/- 1.09 0.016% * 0.1220% (0.06 0.02 0.02) = 0.000% HA LYS+ 117 - HG3 PRO 112 12.86 +/- 1.95 0.004% * 0.3629% (0.18 0.02 0.02) = 0.000% T HD3 PRO 116 - HG2 PRO 112 12.25 +/- 2.40 0.017% * 0.0774% (0.04 0.02 0.02) = 0.000% HA LYS+ 117 - HG2 PRO 112 13.66 +/- 1.86 0.002% * 0.2457% (0.12 0.02 0.02) = 0.000% HA2 GLY 92 - HG2 PRO 86 15.30 +/- 1.92 0.001% * 0.1598% (0.08 0.02 0.02) = 0.000% HA2 GLY 92 - HG3 PRO 86 14.89 +/- 1.85 0.001% * 0.1054% (0.05 0.02 0.02) = 0.000% HA GLU- 45 - HG2 PRO 116 22.13 +/- 4.69 0.000% * 0.4951% (0.25 0.02 0.02) = 0.000% T HD3 PRO 86 - HG3 PRO 112 16.37 +/- 1.70 0.001% * 0.0923% (0.05 0.02 0.02) = 0.000% HB2 SER 85 - HG3 PRO 112 18.15 +/- 1.11 0.000% * 0.1948% (0.10 0.02 0.02) = 0.000% T HD3 PRO 86 - HG2 PRO 112 15.50 +/- 1.60 0.001% * 0.0625% (0.03 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 86 18.01 +/- 1.16 0.000% * 0.1598% (0.08 0.02 0.02) = 0.000% HB2 SER 85 - HG2 PRO 112 17.33 +/- 0.94 0.000% * 0.1319% (0.07 0.02 0.02) = 0.000% HB2 SER 85 - HG2 PRO 116 27.36 +/- 3.72 0.000% * 1.0446% (0.52 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 86 18.47 +/- 1.57 0.000% * 0.1054% (0.05 0.02 0.02) = 0.000% T HD3 PRO 86 - HG2 PRO 116 25.86 +/- 3.76 0.000% * 0.4951% (0.25 0.02 0.02) = 0.000% HA GLU- 45 - HG3 PRO 112 18.26 +/- 1.42 0.000% * 0.0923% (0.05 0.02 0.02) = 0.000% HA GLU- 45 - HG2 PRO 86 19.68 +/- 1.69 0.000% * 0.0819% (0.04 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 86 20.81 +/- 3.11 0.000% * 0.0913% (0.05 0.02 0.02) = 0.000% T HA GLU- 45 - HG2 PRO 112 18.92 +/- 1.26 0.000% * 0.0625% (0.03 0.02 0.02) = 0.000% HA LYS+ 117 - HG2 PRO 86 26.23 +/- 3.33 0.000% * 0.3219% (0.16 0.02 0.02) = 0.000% HB3 SER 88 - HG3 PRO 112 23.56 +/- 1.52 0.000% * 0.2096% (0.10 0.02 0.02) = 0.000% HB3 SER 88 - HG2 PRO 116 32.57 +/- 3.50 0.000% * 1.1241% (0.56 0.02 0.02) = 0.000% HB3 SER 88 - HG2 PRO 112 22.75 +/- 1.45 0.000% * 0.1419% (0.07 0.02 0.02) = 0.000% HA2 GLY 114 - HG2 PRO 86 23.95 +/- 2.50 0.000% * 0.1598% (0.08 0.02 0.02) = 0.000% HB3 SER 27 - HG3 PRO 86 20.79 +/- 3.10 0.000% * 0.0602% (0.03 0.02 0.02) = 0.000% T HA GLU- 45 - HG3 PRO 86 19.99 +/- 1.75 0.000% * 0.0540% (0.03 0.02 0.02) = 0.000% HA LYS+ 117 - HG3 PRO 86 26.67 +/- 3.53 0.000% * 0.2123% (0.11 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 PRO 86 24.37 +/- 2.48 0.000% * 0.1054% (0.05 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 116 33.51 +/- 4.06 0.000% * 0.5520% (0.27 0.02 0.02) = 0.000% T HD3 PRO 116 - HG2 PRO 86 26.69 +/- 3.05 0.000% * 0.1014% (0.05 0.02 0.02) = 0.000% HB3 SER 27 - HG3 PRO 112 25.61 +/- 1.42 0.000% * 0.1029% (0.05 0.02 0.02) = 0.000% HA2 GLY 92 - HG2 PRO 116 39.36 +/- 3.77 0.000% * 0.9664% (0.48 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 112 25.53 +/- 1.28 0.000% * 0.0697% (0.03 0.02 0.02) = 0.000% T HD3 PRO 116 - HG3 PRO 86 27.13 +/- 3.23 0.000% * 0.0668% (0.03 0.02 0.02) = 0.000% HA2 GLY 92 - HG3 PRO 112 30.61 +/- 1.07 0.000% * 0.1802% (0.09 0.02 0.02) = 0.000% HA2 GLY 92 - HG2 PRO 112 30.01 +/- 0.92 0.000% * 0.1220% (0.06 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2538 (3.61, 1.99, 27.56 ppm): 6 chemical-shift based assignments, quality = 0.0402, support = 1.44, residual support = 18.1: O T HD2 PRO 112 - HG3 PRO 112 2.33 +/- 0.12 76.116% * 34.4148% (0.06 2.25 28.41) = 63.850% kept O T HD2 PRO 112 - HG2 PRO 112 2.84 +/- 0.12 23.835% * 62.2221% (0.06 4.43 28.41) = 36.149% T HD2 PRO 112 - HG2 PRO 116 13.05 +/- 2.70 0.013% * 1.3710% (0.28 0.02 0.02) = 0.000% T HD2 PRO 112 - HG3 PRO 116 12.78 +/- 2.87 0.014% * 1.1800% (0.24 0.02 0.02) = 0.000% T HD2 PRO 112 - HG3 PRO 104 17.01 +/- 3.76 0.023% * 0.4385% (0.09 0.02 0.02) = 0.000% T HD2 PRO 112 - HG2 PRO 86 18.12 +/- 2.37 0.000% * 0.3736% (0.08 0.02 0.02) = 0.000% Distance limit 4.37 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 = 4.43, residual support = 28.4: O T HD2 PRO 112 - HG2 PRO 112 2.84 +/- 0.12 99.927% * 95.9954% (0.04 4.43 28.41) = 99.999% kept T HD2 PRO 112 - HG3 PRO 116 12.78 +/- 2.87 0.064% * 2.0832% (0.20 0.02 0.02) = 0.001% T HD2 PRO 104 - HG3 PRO 116 21.29 +/- 4.30 0.002% * 1.0231% (0.10 0.02 0.02) = 0.000% T HD2 PRO 104 - HG2 PRO 112 18.60 +/- 3.02 0.006% * 0.2126% (0.02 0.02 0.02) = 0.000% T HD2 PRO 31 - HG3 PRO 116 33.31 +/- 3.87 0.000% * 0.5677% (0.05 0.02 0.02) = 0.000% T HD2 PRO 31 - HG2 PRO 112 24.89 +/- 0.75 0.000% * 0.1180% (0.01 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2540 (3.29, 1.46, 27.64 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 0.0199, residual support = 0.0199: HD3 ARG+ 53 - HG2 PRO 59 5.59 +/- 1.59 99.329% * 50.9443% (0.20 0.02 0.02) = 99.354% kept HE3 LYS+ 63 - HG2 PRO 59 16.80 +/- 1.22 0.671% * 49.0557% (0.19 0.02 0.02) = 0.646% Distance limit 5.29 A violated in 10 structures by 0.81 A, eliminated. Peak unassigned. Peak 2542 (3.18, 1.66, 27.58 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 2.07, residual support = 21.1: O HD3 ARG+ 84 - HG3 ARG+ 84 2.67 +/- 0.24 99.166% * 98.7029% (0.83 2.07 21.13) = 100.000% kept HA1 GLY 58 - HG12 ILE 101 7.29 +/- 1.36 0.831% * 0.0434% (0.04 0.02 0.02) = 0.000% HB3 PHE 34 - HG3 ARG+ 84 16.95 +/- 1.66 0.002% * 0.6932% (0.60 0.02 0.02) = 0.000% HD3 ARG+ 84 - HG12 ILE 101 19.52 +/- 1.40 0.001% * 0.2112% (0.18 0.02 0.02) = 0.000% HB3 PHE 34 - HG12 ILE 101 20.33 +/- 0.80 0.001% * 0.1533% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 84 23.07 +/- 1.40 0.000% * 0.1960% (0.17 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 2546 (2.58, 2.14, 27.70 ppm): 1 diagonal assignment: HG2 PRO 112 - HG2 PRO 112 (0.08) kept Peak 2547 (2.58, 2.08, 27.66 ppm): 1 diagonal assignment: HG2 PRO 112 - HG2 PRO 112 (0.05) kept Peak 2551 (2.30, 2.02, 27.54 ppm): 10 chemical-shift based assignments, quality = 0.916, support = 4.3, residual support = 19.8: O HB3 PRO 116 - HG2 PRO 116 2.63 +/- 0.32 97.987% * 97.6091% (0.92 4.30 19.84) = 99.997% kept HB3 PRO 112 - HG2 PRO 116 12.63 +/- 2.90 1.593% * 0.0995% (0.20 0.02 0.02) = 0.002% HG2 PRO 112 - HG2 PRO 116 13.58 +/- 2.92 0.346% * 0.4185% (0.85 0.02 0.02) = 0.002% HG2 GLU- 64 - HG2 PRO 116 13.70 +/- 4.69 0.070% * 0.1005% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG2 PRO 116 19.74 +/- 4.37 0.003% * 0.2569% (0.52 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 PRO 116 22.68 +/- 4.42 0.001% * 0.2419% (0.49 0.02 0.02) = 0.000% HB2 TYR 83 - HG2 PRO 116 21.26 +/- 3.86 0.001% * 0.0795% (0.16 0.02 0.02) = 0.000% HB3 PRO 86 - HG2 PRO 116 27.59 +/- 3.80 0.000% * 0.3117% (0.63 0.02 0.02) = 0.000% HB2 PRO 86 - HG2 PRO 116 28.95 +/- 3.76 0.000% * 0.4292% (0.87 0.02 0.02) = 0.000% HB3 PRO 35 - HG2 PRO 116 32.37 +/- 4.70 0.000% * 0.4533% (0.92 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2557 (2.04, 1.63, 27.60 ppm): 17 chemical-shift based assignments, quality = 0.393, support = 0.0115, residual support = 0.0115: HB3 GLU- 54 - HG12 ILE 101 8.25 +/- 1.12 28.957% * 8.7433% (0.69 0.02 0.02) = 57.292% kept HA1 GLY 58 - HG12 ILE 101 7.29 +/- 1.36 56.262% * 1.6513% (0.13 0.02 0.02) = 21.024% T HB3 LYS+ 110 - HG12 ILE 101 13.86 +/- 2.38 2.725% * 11.8022% (0.93 0.02 0.02) = 7.278% HB3 GLU- 75 - HG12 ILE 101 13.69 +/- 0.67 1.488% * 7.4935% (0.59 0.02 0.02) = 2.524% HG3 GLU- 64 - HG12 ILE 101 12.16 +/- 1.52 3.005% * 3.2540% (0.26 0.02 0.02) = 2.213% HB3 GLU- 107 - HG12 ILE 101 14.76 +/- 2.84 1.951% * 4.1072% (0.32 0.02 0.02) = 1.814% HB2 GLU- 45 - HG12 ILE 101 14.93 +/- 0.87 0.780% * 9.6414% (0.76 0.02 0.02) = 1.701% HB3 GLU- 45 - HG12 ILE 101 14.83 +/- 0.97 0.797% * 9.2018% (0.72 0.02 0.02) = 1.659% HG2 PRO 112 - HG12 ILE 101 15.30 +/- 0.85 0.804% * 7.9253% (0.62 0.02 0.02) = 1.442% HB3 PRO 31 - HG12 ILE 101 15.36 +/- 0.82 0.827% * 6.3348% (0.50 0.02 0.02) = 1.186% HG3 PRO 86 - HG12 ILE 101 18.62 +/- 3.56 0.376% * 11.8022% (0.93 0.02 0.02) = 1.004% HG3 PRO 112 - HG12 ILE 101 15.10 +/- 1.01 0.891% * 1.6295% (0.13 0.02 0.02) = 0.329% HB VAL 62 - HG12 ILE 101 15.23 +/- 1.35 0.734% * 1.8578% (0.15 0.02 0.02) = 0.308% HB2 GLU- 18 - HG12 ILE 101 18.63 +/- 0.76 0.251% * 1.8578% (0.15 0.02 0.02) = 0.105% HG2 PRO 116 - HG12 ILE 101 22.53 +/- 3.50 0.109% * 3.7163% (0.29 0.02 0.02) = 0.092% HB3 GLU- 10 - HG12 ILE 101 31.90 +/- 1.30 0.010% * 7.3030% (0.57 0.02 0.02) = 0.017% T HB3 PRO 35 - HG12 ILE 101 25.87 +/- 0.87 0.032% * 1.6783% (0.13 0.02 0.02) = 0.012% Distance limit 5.22 A violated in 20 structures by 3.03 A, eliminated. Peak unassigned. Peak 2558 (2.03, 1.30, 27.57 ppm): 17 chemical-shift based assignments, quality = 0.55, support = 0.0169, residual support = 0.0169: HB3 GLU- 54 - HG13 ILE 101 7.74 +/- 1.10 78.329% * 9.5873% (0.65 0.02 0.02) = 84.674% kept HB3 LYS+ 110 - HG13 ILE 101 14.59 +/- 2.46 4.067% * 10.5957% (0.72 0.02 0.02) = 4.858% HB3 GLU- 107 - HG13 ILE 101 14.99 +/- 2.98 2.685% * 5.6244% (0.38 0.02 0.02) = 1.703% HB3 GLU- 45 - HG13 ILE 101 15.56 +/- 0.93 1.507% * 9.8683% (0.67 0.02 0.02) = 1.677% HB3 PRO 31 - HG13 ILE 101 15.57 +/- 0.85 1.562% * 7.7627% (0.53 0.02 0.02) = 1.367% HG3 GLU- 64 - HG13 ILE 101 13.34 +/- 1.74 4.506% * 2.5582% (0.17 0.02 0.02) = 1.300% HB3 GLU- 75 - HG13 ILE 101 15.00 +/- 0.94 1.882% * 6.0898% (0.41 0.02 0.02) = 1.292% HB2 GLU- 45 - HG13 ILE 101 15.73 +/- 0.89 1.405% * 6.4840% (0.44 0.02 0.02) = 1.027% HG2 PRO 112 - HG13 ILE 101 16.53 +/- 0.86 1.044% * 6.8745% (0.47 0.02 0.02) = 0.810% HG3 PRO 86 - HG13 ILE 101 19.35 +/- 3.41 0.508% * 9.2730% (0.63 0.02 0.02) = 0.531% HG3 PRO 112 - HG13 ILE 101 16.36 +/- 0.97 1.129% * 2.6656% (0.18 0.02 0.02) = 0.339% HB2 GLU- 18 - HG13 ILE 101 18.95 +/- 0.82 0.465% * 2.9723% (0.20 0.02 0.02) = 0.156% HG2 PRO 116 - HG13 ILE 101 23.67 +/- 3.50 0.185% * 5.2035% (0.35 0.02 0.02) = 0.108% HG2 PRO 86 - HG13 ILE 101 19.15 +/- 3.32 0.557% * 1.6495% (0.11 0.02 0.02) = 0.104% HB3 MET 118 - HG13 ILE 101 26.15 +/- 2.28 0.083% * 2.1156% (0.14 0.02 0.02) = 0.020% HB3 GLU- 10 - HG13 ILE 101 32.38 +/- 1.35 0.019% * 8.5601% (0.58 0.02 0.02) = 0.018% HB2 HIS+ 14 - HG13 ILE 101 26.08 +/- 0.97 0.068% * 2.1156% (0.14 0.02 0.02) = 0.016% Distance limit 4.82 A violated in 20 structures by 2.93 A, eliminated. Peak unassigned. Peak 2568 (2.01, 2.01, 27.51 ppm): 1 diagonal assignment: HG2 PRO 116 - HG2 PRO 116 (0.82) kept Peak 2569 (1.85, 1.46, 27.62 ppm): 9 chemical-shift based assignments, quality = 0.156, support = 2.12, residual support = 7.83: O T HB2 PRO 59 - HG2 PRO 59 2.31 +/- 0.00 99.850% * 93.0935% (0.16 2.12 7.83) = 99.998% kept HB3 LYS+ 60 - HG2 PRO 59 7.06 +/- 0.21 0.124% * 1.3079% (0.23 0.02 11.07) = 0.002% HB2 LYS+ 66 - HG2 PRO 59 11.02 +/- 1.46 0.011% * 1.2820% (0.23 0.02 0.02) = 0.000% HB2 PRO 104 - HG2 PRO 59 11.66 +/- 1.32 0.009% * 1.2510% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 108 - HG2 PRO 59 16.44 +/- 3.60 0.005% * 0.2682% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 72 - HG2 PRO 59 20.25 +/- 2.24 0.000% * 1.2820% (0.23 0.02 0.02) = 0.000% HB VAL 94 - HG2 PRO 59 20.64 +/- 2.41 0.000% * 0.9841% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 59 16.49 +/- 1.98 0.001% * 0.2296% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 117 - HG2 PRO 59 25.10 +/- 3.91 0.000% * 0.3017% (0.05 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2570 (1.73, 2.03, 27.51 ppm): 5 chemical-shift based assignments, quality = 0.408, support = 0.0199, residual support = 0.0199: HB2 LYS+ 117 - HG2 PRO 116 7.01 +/- 0.77 99.553% * 19.9373% (0.41 0.02 0.02) = 99.442% kept HB ILE 48 - HG2 PRO 116 21.78 +/- 4.91 0.353% * 26.3211% (0.54 0.02 0.02) = 0.466% HB3 LEU 23 - HG2 PRO 116 26.34 +/- 3.72 0.073% * 21.2645% (0.44 0.02 0.02) = 0.077% HB2 LEU 17 - HG2 PRO 116 33.53 +/- 3.92 0.015% * 11.2126% (0.23 0.02 0.02) = 0.008% HB2 GLN 16 - HG2 PRO 116 37.95 +/- 4.01 0.007% * 21.2645% (0.44 0.02 0.02) = 0.007% Distance limit 3.83 A violated in 20 structures by 3.18 A, eliminated. Peak unassigned. Peak 2571 (1.67, 1.46, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.173, support = 0.0148, residual support = 0.0148: HB ILE 100 - HG2 PRO 59 8.68 +/- 1.79 68.692% * 12.8012% (0.23 0.02 0.02) = 74.118% kept HD3 LYS+ 55 - HG2 PRO 59 12.60 +/- 1.75 14.659% * 8.7542% (0.16 0.02 0.02) = 10.817% HB3 LYS+ 66 - HG2 PRO 59 12.07 +/- 1.63 9.370% * 12.4920% (0.23 0.02 0.02) = 9.866% HB3 MET 97 - HG2 PRO 59 15.28 +/- 2.27 2.164% * 13.4127% (0.24 0.02 0.02) = 2.446% T HB3 ARG+ 22 - HG2 PRO 59 13.87 +/- 2.18 4.109% * 5.5634% (0.10 0.02 0.02) = 1.927% HG13 ILE 19 - HG2 PRO 59 19.10 +/- 2.22 0.575% * 7.1197% (0.13 0.02 0.02) = 0.345% T HG3 ARG+ 84 - HG2 PRO 59 21.31 +/- 2.36 0.289% * 13.2645% (0.24 0.02 0.02) = 0.324% HB3 LYS+ 81 - HG2 PRO 59 25.52 +/- 1.75 0.102% * 13.0598% (0.24 0.02 0.02) = 0.113% T HB3 MET 126 - HG2 PRO 59 30.80 +/- 3.71 0.039% * 13.5325% (0.25 0.02 0.02) = 0.045% Distance limit 3.83 A violated in 20 structures by 4.85 A, eliminated. Peak unassigned. Peak 2572 (1.63, 1.28, 27.62 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 3.97, residual support = 141.4: O HG12 ILE 101 - HG13 ILE 101 1.75 +/- 0.00 98.514% * 97.0948% (1.00 3.97 141.45) = 99.992% kept HG LEU 23 - HG13 ILE 101 4.95 +/- 1.72 1.479% * 0.4851% (0.99 0.02 0.02) = 0.008% HB ILE 68 - HG13 ILE 101 11.07 +/- 0.70 0.002% * 0.4883% (1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HG13 ILE 101 9.65 +/- 1.13 0.004% * 0.1511% (0.31 0.02 0.02) = 0.000% HG LEU 43 - HG13 ILE 101 15.22 +/- 1.43 0.000% * 0.4883% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG13 ILE 101 15.44 +/- 2.75 0.000% * 0.2575% (0.53 0.02 0.02) = 0.000% HB VAL 122 - HG13 ILE 101 19.39 +/- 1.30 0.000% * 0.4883% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG13 ILE 101 19.19 +/- 1.17 0.000% * 0.1220% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG13 ILE 101 23.79 +/- 0.86 0.000% * 0.4245% (0.87 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.61, 0.91, 27.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2574 (1.50, 2.03, 27.52 ppm): 5 chemical-shift based assignments, quality = 0.4, support = 0.0117, residual support = 0.0117: HD3 LYS+ 108 - HG2 PRO 116 16.90 +/- 5.68 44.921% * 27.1022% (0.69 0.02 0.02) = 58.427% kept HB3 LYS+ 44 - HG2 PRO 116 19.59 +/- 4.24 26.670% * 10.1718% (0.26 0.02 0.02) = 13.019% HB2 LYS+ 72 - HG2 PRO 116 21.36 +/- 3.30 9.285% * 26.5655% (0.67 0.02 0.02) = 11.837% HG3 LYS+ 72 - HG2 PRO 116 21.36 +/- 3.58 9.748% * 25.0185% (0.63 0.02 0.02) = 11.704% QB ALA 70 - HG2 PRO 116 20.97 +/- 2.64 9.376% * 11.1420% (0.28 0.02 0.02) = 5.013% Distance limit 4.70 A violated in 20 structures by 12.20 A, eliminated. Peak unassigned. Peak 2575 (1.46, 1.68, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.187, support = 0.0109, residual support = 0.0109: QB ALA 70 - HG3 ARG+ 84 6.12 +/- 0.76 74.151% * 7.5709% (0.35 0.02 0.02) = 54.271% kept HB3 LEU 67 - HG3 ARG+ 84 8.07 +/- 1.37 24.910% * 18.6214% (0.85 0.02 0.02) = 44.842% HB3 LYS+ 44 - HG3 ARG+ 84 15.38 +/- 1.82 0.437% * 8.2931% (0.38 0.02 0.02) = 0.350% HG13 ILE 48 - HG3 ARG+ 84 19.17 +/- 1.78 0.087% * 19.9938% (0.91 0.02 0.02) = 0.167% T HG3 LYS+ 60 - HG3 ARG+ 84 19.35 +/- 1.68 0.087% * 18.0911% (0.83 0.02 0.02) = 0.151% HG LEU 90 - HG3 ARG+ 84 18.04 +/- 2.05 0.168% * 6.2261% (0.28 0.02 0.02) = 0.101% T HG2 PRO 59 - HG3 ARG+ 84 21.31 +/- 2.36 0.048% * 18.0911% (0.83 0.02 0.02) = 0.083% T HG3 LYS+ 113 - HG3 ARG+ 84 18.27 +/- 1.46 0.113% * 3.1125% (0.14 0.02 0.02) = 0.034% Distance limit 4.09 A violated in 20 structures by 2.03 A, eliminated. Peak unassigned. Peak 2576 (1.44, 0.81, 27.73 ppm): 11 chemical-shift based assignments, quality = 0.337, support = 0.015, residual support = 0.015: HD3 LYS+ 44 - QD2 LEU 67 6.20 +/- 1.18 75.273% * 8.1805% (0.45 0.02 0.02) = 74.817% kept QG2 THR 38 - QD2 LEU 67 8.97 +/- 0.77 9.119% * 10.7998% (0.59 0.02 0.02) = 11.966% QB ALA 91 - QD2 LEU 67 12.59 +/- 1.27 1.940% * 9.7938% (0.54 0.02 0.02) = 2.309% HG3 LYS+ 60 - QD2 LEU 67 11.29 +/- 1.25 2.812% * 6.5650% (0.36 0.02 0.02) = 2.243% HG3 LYS+ 113 - QD2 LEU 67 13.25 +/- 1.60 1.340% * 13.0162% (0.72 0.02 0.02) = 2.119% HD3 LYS+ 113 - QD2 LEU 67 13.97 +/- 1.88 1.393% * 12.0958% (0.67 0.02 0.02) = 2.047% QB ALA 37 - QD2 LEU 67 11.25 +/- 1.45 3.842% * 3.0027% (0.17 0.02 0.02) = 1.402% HG13 ILE 48 - QD2 LEU 67 11.20 +/- 1.56 2.498% * 4.1628% (0.23 0.02 0.02) = 1.264% HG2 PRO 59 - QD2 LEU 67 13.05 +/- 1.82 1.273% * 6.5650% (0.36 0.02 0.02) = 1.016% HG LEU 90 - QD2 LEU 67 15.77 +/- 1.63 0.431% * 13.3680% (0.74 0.02 0.02) = 0.700% HG3 LYS+ 55 - QD2 LEU 67 20.54 +/- 1.27 0.078% * 12.4504% (0.69 0.02 0.02) = 0.119% Distance limit 4.09 A violated in 19 structures by 2.12 A, eliminated. Peak unassigned. Peak 2578 (1.17, 1.45, 27.52 ppm): 10 chemical-shift based assignments, quality = 0.47, support = 1.92, residual support = 7.83: O T HG3 PRO 59 - HG2 PRO 59 1.75 +/- 0.00 99.978% * 95.2010% (0.47 1.92 7.83) = 100.000% kept QB ALA 33 - HG LEU 90 7.66 +/- 0.94 0.020% * 0.1568% (0.07 0.02 0.02) = 0.000% QG2 THR 106 - HG2 PRO 59 13.72 +/- 1.89 0.002% * 1.0134% (0.48 0.02 0.02) = 0.000% HB2 LEU 43 - HG2 PRO 59 16.07 +/- 1.97 0.000% * 1.0478% (0.50 0.02 0.02) = 0.000% HB2 LEU 74 - HG2 PRO 59 17.39 +/- 2.00 0.000% * 0.7625% (0.36 0.02 0.02) = 0.000% HB2 LEU 43 - HG LEU 90 15.82 +/- 1.77 0.000% * 0.3806% (0.18 0.02 0.02) = 0.000% QB ALA 33 - HG2 PRO 59 21.01 +/- 1.84 0.000% * 0.4317% (0.20 0.02 0.02) = 0.000% HB2 LEU 74 - HG LEU 90 22.12 +/- 2.07 0.000% * 0.2770% (0.13 0.02 0.02) = 0.000% T HG3 PRO 59 - HG LEU 90 28.89 +/- 3.07 0.000% * 0.3609% (0.17 0.02 0.02) = 0.000% QG2 THR 106 - HG LEU 90 34.86 +/- 2.27 0.000% * 0.3682% (0.17 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2579 (0.92, 2.03, 27.57 ppm): 75 chemical-shift based assignments, quality = 0.0204, support = 1.28, residual support = 2.46: QG2 VAL 73 - HG2 PRO 112 3.19 +/- 0.89 48.302% * 11.4682% (0.02 1.33 2.55) = 96.327% kept HG3 LYS+ 117 - HG2 PRO 116 6.57 +/- 1.29 1.522% * 3.9716% (0.49 0.02 0.02) = 1.051% QG2 VAL 87 - HG3 PRO 86 4.48 +/- 1.34 16.671% * 0.3093% (0.04 0.02 3.10) = 0.897% QG2 VAL 87 - HG2 PRO 86 4.86 +/- 1.58 15.288% * 0.2454% (0.03 0.02 3.10) = 0.652% QG2 VAL 73 - HG3 PRO 112 4.07 +/- 0.86 11.456% * 0.1937% (0.02 0.02 2.55) = 0.386% QG2 VAL 80 - HG2 PRO 86 9.10 +/- 2.06 0.828% * 0.7194% (0.09 0.02 0.02) = 0.104% QD1 LEU 67 - HG2 PRO 112 6.01 +/- 0.52 1.425% * 0.3760% (0.05 0.02 0.02) = 0.093% QD1 LEU 17 - HG3 PRO 86 8.27 +/- 1.93 0.785% * 0.6228% (0.08 0.02 0.02) = 0.085% QD1 LEU 67 - HG3 PRO 112 6.32 +/- 0.59 0.859% * 0.4235% (0.05 0.02 0.02) = 0.063% HG12 ILE 68 - HG2 PRO 112 7.26 +/- 0.91 0.403% * 0.7307% (0.09 0.02 0.02) = 0.051% QD1 LEU 17 - HG2 PRO 86 8.46 +/- 1.80 0.533% * 0.4942% (0.06 0.02 0.02) = 0.046% QG2 VAL 80 - HG3 PRO 86 9.39 +/- 1.66 0.222% * 0.9066% (0.11 0.02 0.02) = 0.035% HB2 ARG+ 84 - HG2 PRO 86 7.61 +/- 0.82 0.299% * 0.5498% (0.07 0.02 0.02) = 0.029% HG12 ILE 68 - HG3 PRO 112 7.94 +/- 0.78 0.193% * 0.8230% (0.10 0.02 0.02) = 0.028% HB2 ARG+ 84 - HG3 PRO 86 7.88 +/- 0.55 0.206% * 0.6929% (0.09 0.02 0.02) = 0.025% QD1 LEU 67 - HG2 PRO 116 14.46 +/- 2.73 0.027% * 3.4146% (0.42 0.02 0.02) = 0.016% HG3 LYS+ 110 - HG2 PRO 116 17.61 +/- 3.86 0.012% * 6.8762% (0.85 0.02 0.02) = 0.015% QG2 VAL 73 - HG2 PRO 116 13.50 +/- 2.67 0.045% * 1.5618% (0.19 0.02 0.02) = 0.012% HG3 LYS+ 110 - HG2 PRO 112 9.61 +/- 1.03 0.080% * 0.7572% (0.09 0.02 0.02) = 0.011% QG2 VAL 40 - HG2 PRO 86 9.72 +/- 1.29 0.194% * 0.2454% (0.03 0.02 0.02) = 0.008% HG3 LYS+ 110 - HG3 PRO 112 10.18 +/- 1.05 0.054% * 0.8528% (0.11 0.02 0.02) = 0.008% QD1 LEU 67 - HG3 PRO 86 9.65 +/- 1.60 0.095% * 0.4413% (0.05 0.02 0.02) = 0.007% QD1 LEU 67 - HG2 PRO 86 9.32 +/- 1.41 0.092% * 0.3502% (0.04 0.02 0.02) = 0.006% QG2 VAL 105 - HG2 PRO 116 17.65 +/- 3.85 0.005% * 5.0940% (0.63 0.02 0.02) = 0.004% QG2 VAL 40 - HG3 PRO 86 10.01 +/- 1.30 0.081% * 0.3093% (0.04 0.02 0.02) = 0.004% QG2 VAL 62 - HG2 PRO 116 16.24 +/- 4.14 0.011% * 2.1652% (0.27 0.02 0.02) = 0.004% HG12 ILE 68 - HG3 PRO 86 13.30 +/- 3.34 0.020% * 0.8576% (0.11 0.02 0.02) = 0.003% QG1 VAL 105 - HG2 PRO 116 17.04 +/- 3.18 0.003% * 4.5381% (0.56 0.02 0.02) = 0.003% HG12 ILE 68 - HG2 PRO 116 18.98 +/- 2.79 0.002% * 6.6360% (0.82 0.02 0.02) = 0.003% QG2 VAL 40 - HG2 PRO 116 17.25 +/- 3.39 0.006% * 2.3929% (0.29 0.02 0.02) = 0.003% QG2 VAL 80 - HG2 PRO 116 19.92 +/- 3.45 0.002% * 7.0151% (0.86 0.02 0.02) = 0.002% HG12 ILE 68 - HG2 PRO 86 13.02 +/- 3.20 0.017% * 0.6806% (0.08 0.02 0.02) = 0.002% QG1 VAL 47 - HG2 PRO 116 17.87 +/- 3.31 0.003% * 2.8840% (0.36 0.02 0.02) = 0.001% QG2 VAL 40 - HG3 PRO 112 11.31 +/- 0.78 0.027% * 0.2968% (0.04 0.02 0.02) = 0.001% QG2 VAL 40 - HG2 PRO 112 11.36 +/- 0.67 0.026% * 0.2635% (0.03 0.02 0.02) = 0.001% HG3 LYS+ 117 - HG3 PRO 112 13.74 +/- 2.44 0.014% * 0.4925% (0.06 0.02 0.02) = 0.001% QG1 VAL 47 - HG3 PRO 112 12.29 +/- 0.80 0.017% * 0.3577% (0.04 0.02 0.02) = 0.001% QG2 VAL 105 - HG3 PRO 112 14.87 +/- 1.97 0.008% * 0.6317% (0.08 0.02 0.02) = 0.001% HB2 ARG+ 84 - HG2 PRO 112 13.70 +/- 1.15 0.008% * 0.5904% (0.07 0.02 0.02) = 0.001% QG1 VAL 47 - HG2 PRO 112 12.59 +/- 0.69 0.014% * 0.3176% (0.04 0.02 0.02) = 0.001% QG2 VAL 80 - HG3 PRO 112 14.50 +/- 1.06 0.005% * 0.8700% (0.11 0.02 0.02) = 0.001% QG1 VAL 105 - HG3 PRO 112 14.15 +/- 1.22 0.007% * 0.5628% (0.07 0.02 0.02) = 0.001% QG2 VAL 80 - HG2 PRO 112 14.36 +/- 1.04 0.005% * 0.7725% (0.10 0.02 0.02) = 0.001% HB2 ARG+ 84 - HG2 PRO 116 24.15 +/- 3.80 0.001% * 5.3611% (0.66 0.02 0.02) = 0.001% HG3 LYS+ 117 - HG2 PRO 112 14.57 +/- 2.21 0.008% * 0.4373% (0.05 0.02 0.02) = 0.001% QG2 VAL 105 - HG2 PRO 112 15.26 +/- 1.83 0.006% * 0.5609% (0.07 0.02 0.02) = 0.001% QG1 VAL 47 - HG3 PRO 86 14.10 +/- 2.50 0.009% * 0.3727% (0.05 0.02 0.02) = 0.001% HB2 ARG+ 84 - HG3 PRO 112 14.74 +/- 1.16 0.005% * 0.6649% (0.08 0.02 0.02) = 0.001% QG1 VAL 105 - HG2 PRO 112 14.54 +/- 1.13 0.006% * 0.4997% (0.06 0.02 0.02) = 0.001% QG2 VAL 73 - HG3 PRO 86 13.61 +/- 2.53 0.015% * 0.2018% (0.02 0.02 0.02) = 0.001% QG1 VAL 47 - HG2 PRO 86 13.90 +/- 2.30 0.009% * 0.2958% (0.04 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 PRO 86 13.32 +/- 2.41 0.014% * 0.1602% (0.02 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 PRO 86 12.98 +/- 1.90 0.012% * 0.1794% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 PRO 112 13.96 +/- 0.92 0.007% * 0.2685% (0.03 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 PRO 86 12.94 +/- 1.88 0.012% * 0.1424% (0.02 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 PRO 116 25.65 +/- 3.23 0.000% * 4.8187% (0.59 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 PRO 112 14.66 +/- 0.71 0.005% * 0.2384% (0.03 0.02 0.02) = 0.000% QG2 VAL 87 - HG2 PRO 112 16.50 +/- 0.93 0.002% * 0.2635% (0.03 0.02 0.02) = 0.000% QG2 VAL 87 - HG2 PRO 116 25.39 +/- 2.92 0.000% * 2.3929% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG3 PRO 86 21.76 +/- 3.23 0.001% * 0.8887% (0.11 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 PRO 112 18.68 +/- 0.90 0.001% * 0.5306% (0.07 0.02 0.02) = 0.000% QD1 LEU 17 - HG3 PRO 112 19.05 +/- 0.88 0.001% * 0.5976% (0.07 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 PRO 116 24.04 +/- 3.29 0.000% * 1.3883% (0.17 0.02 0.02) = 0.000% QG2 VAL 87 - HG3 PRO 112 17.21 +/- 1.12 0.002% * 0.2968% (0.04 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 PRO 86 17.53 +/- 1.51 0.002% * 0.2798% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 PRO 86 17.21 +/- 1.48 0.002% * 0.2221% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG2 PRO 86 21.46 +/- 3.25 0.001% * 0.7052% (0.09 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 PRO 112 17.80 +/- 0.75 0.002% * 0.1722% (0.02 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 PRO 112 17.81 +/- 0.70 0.002% * 0.1529% (0.02 0.02 0.02) = 0.000% QG1 VAL 105 - HG3 PRO 86 23.35 +/- 3.16 0.000% * 0.5865% (0.07 0.02 0.02) = 0.000% QG2 VAL 105 - HG3 PRO 86 23.91 +/- 2.95 0.000% * 0.6583% (0.08 0.02 0.02) = 0.000% QG1 VAL 105 - HG2 PRO 86 23.11 +/- 3.08 0.000% * 0.4654% (0.06 0.02 0.02) = 0.000% QG2 VAL 105 - HG2 PRO 86 23.67 +/- 2.88 0.000% * 0.5224% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG3 PRO 86 27.83 +/- 3.13 0.000% * 0.5133% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG2 PRO 86 27.39 +/- 2.95 0.000% * 0.4073% (0.05 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 1 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 2581 (0.82, 1.45, 27.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (0.84, 1.16, 27.48 ppm): 9 chemical-shift based assignments, quality = 0.0986, support = 0.0123, residual support = 0.0123: QG2 ILE 100 - HG3 PRO 59 6.93 +/- 1.14 83.763% * 4.7049% (0.16 0.02 0.02) = 61.294% kept QD1 ILE 29 - HG3 PRO 59 9.47 +/- 1.22 14.888% * 15.7604% (0.54 0.02 0.02) = 36.494% QG1 VAL 94 - HG3 PRO 59 15.41 +/- 1.66 0.771% * 10.6825% (0.37 0.02 0.02) = 1.280% HG2 LYS+ 117 - HG3 PRO 59 23.37 +/- 3.47 0.136% * 18.4950% (0.63 0.02 0.02) = 0.392% QD2 LEU 17 - HG3 PRO 59 18.69 +/- 1.58 0.255% * 6.4362% (0.22 0.02 0.02) = 0.255% QG2 VAL 13 - HG3 PRO 59 25.75 +/- 1.72 0.039% * 18.2095% (0.62 0.02 0.02) = 0.110% QG1 VAL 13 - HG3 PRO 59 25.92 +/- 1.96 0.035% * 15.7604% (0.54 0.02 0.02) = 0.087% QD2 LEU 90 - HG3 PRO 59 23.51 +/- 2.58 0.064% * 4.7049% (0.16 0.02 0.02) = 0.047% QD1 LEU 90 - HG3 PRO 59 24.57 +/- 2.42 0.049% * 5.2462% (0.18 0.02 0.02) = 0.040% Distance limit 4.87 A violated in 19 structures by 2.06 A, eliminated. Peak unassigned. Peak 2583 (0.73, 1.27, 27.62 ppm): 7 chemical-shift based assignments, quality = 0.558, support = 5.44, residual support = 141.5: O QG2 ILE 101 - HG13 ILE 101 2.76 +/- 0.24 99.808% * 97.3476% (0.56 5.44 141.45) = 99.999% kept QD1 ILE 68 - HG13 ILE 101 10.13 +/- 1.13 0.074% * 0.5582% (0.87 0.02 0.02) = 0.000% QG2 ILE 48 - HG13 ILE 101 10.90 +/- 1.08 0.046% * 0.4109% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 66 - HG13 ILE 101 11.63 +/- 1.91 0.038% * 0.3973% (0.62 0.02 0.02) = 0.000% QG2 THR 96 - HG13 ILE 101 11.51 +/- 0.88 0.024% * 0.2171% (0.34 0.02 0.02) = 0.000% QG1 VAL 40 - HG13 ILE 101 14.51 +/- 1.23 0.008% * 0.5670% (0.89 0.02 0.02) = 0.000% HG LEU 74 - HG13 ILE 101 17.29 +/- 0.82 0.002% * 0.5018% (0.78 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2584 (0.72, 0.71, 27.66 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.94) kept Peak 2585 (0.56, 1.28, 27.59 ppm): 3 chemical-shift based assignments, quality = 0.983, support = 5.4, residual support = 141.5: O T QD1 ILE 101 - HG13 ILE 101 2.15 +/- 0.01 97.449% * 99.8503% (0.98 5.40 141.45) = 99.999% kept QD1 LEU 23 - HG13 ILE 101 4.47 +/- 0.98 2.550% * 0.0572% (0.15 0.02 0.02) = 0.001% QG2 VAL 122 - HG13 ILE 101 17.18 +/- 1.23 0.000% * 0.0924% (0.25 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2586 (0.46, 0.72, 27.61 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 5.48, residual support = 123.7: O QD2 LEU 74 - HG LEU 74 2.11 +/- 0.01 99.995% * 99.7918% (0.99 5.48 123.71) = 100.000% kept QD2 LEU 43 - HG LEU 74 11.82 +/- 1.62 0.005% * 0.2082% (0.57 0.02 0.02) = 0.000% Distance limit 4.93 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 = 5.17, residual support = 123.7: O T QD1 LEU 74 - HG LEU 74 2.12 +/- 0.01 100.000% *100.0000% (0.77 5.17 123.71) = 100.000% kept Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 2588 (8.45, 1.78, 27.37 ppm): 7 chemical-shift based assignments, quality = 0.643, support = 4.45, residual support = 36.2: HN ARG+ 53 - HG3 ARG+ 53 2.74 +/- 0.74 99.991% * 97.7487% (0.64 4.45 36.16) = 100.000% kept HN LEU 74 - HG3 ARG+ 53 18.91 +/- 0.67 0.002% * 0.6548% (0.96 0.02 0.02) = 0.000% HN GLU- 75 - HG3 ARG+ 53 18.57 +/- 0.76 0.003% * 0.4115% (0.60 0.02 0.02) = 0.000% HN GLU- 107 - HG3 ARG+ 53 18.79 +/- 1.51 0.003% * 0.3302% (0.48 0.02 0.02) = 0.000% HN CYS 123 - HG3 ARG+ 53 25.43 +/- 1.45 0.000% * 0.4115% (0.60 0.02 0.02) = 0.000% HN HIS+ 14 - HG3 ARG+ 53 25.97 +/- 0.90 0.000% * 0.2546% (0.37 0.02 0.02) = 0.000% HN GLY 92 - HG3 ARG+ 53 25.83 +/- 0.87 0.000% * 0.1886% (0.28 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 2589 (4.30, 1.63, 27.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2590 (4.13, 1.78, 27.34 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 4.1, residual support = 36.1: O HA ARG+ 53 - HG3 ARG+ 53 3.65 +/- 0.11 68.154% * 97.2562% (0.92 4.11 36.16) = 99.762% kept HD2 PRO 59 - HG3 ARG+ 53 4.47 +/- 1.04 31.029% * 0.4994% (0.97 0.02 0.02) = 0.233% HB3 SER 49 - HG3 ARG+ 53 8.50 +/- 0.53 0.477% * 0.4883% (0.94 0.02 0.02) = 0.004% HA THR 46 - HG3 ARG+ 53 9.02 +/- 0.67 0.334% * 0.1707% (0.33 0.02 0.02) = 0.001% HA LYS+ 110 - HG3 ARG+ 53 20.47 +/- 1.66 0.003% * 0.4960% (0.96 0.02 0.02) = 0.000% HA2 GLY 71 - HG3 ARG+ 53 21.00 +/- 1.03 0.002% * 0.4830% (0.93 0.02 0.02) = 0.000% HB2 SER 88 - HG3 ARG+ 53 26.05 +/- 2.10 0.001% * 0.4007% (0.77 0.02 0.02) = 0.000% HA VAL 87 - HG3 ARG+ 53 25.70 +/- 1.21 0.001% * 0.2057% (0.40 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2591 (3.28, 1.78, 27.41 ppm): 2 chemical-shift based assignments, quality = 0.864, support = 1.66, residual support = 36.2: O T HD3 ARG+ 53 - HG3 ARG+ 53 2.76 +/- 0.28 99.999% * 98.7790% (0.86 1.66 36.16) = 100.000% kept T HE3 LYS+ 63 - HG3 ARG+ 53 19.57 +/- 1.23 0.001% * 1.2210% (0.89 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2593 (1.98, 4.35, 68.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2602 (1.78, 1.78, 27.39 ppm): 1 diagonal assignment: HG3 ARG+ 53 - HG3 ARG+ 53 (0.96) kept Peak 2604 (1.45, 1.44, 27.27 ppm): 2 diagonal assignments: HG2 PRO 59 - HG2 PRO 59 (0.76) kept HG LEU 90 - HG LEU 90 (0.65) Peak 2605 (1.45, 1.16, 27.45 ppm): 11 chemical-shift based assignments, quality = 0.694, support = 1.92, residual support = 7.83: O T HG2 PRO 59 - HG3 PRO 59 1.75 +/- 0.00 94.531% * 94.3934% (0.69 1.92 7.83) = 99.940% kept T HG3 LYS+ 60 - HG3 PRO 59 2.83 +/- 0.08 5.439% * 0.9849% (0.69 0.02 11.07) = 0.060% HG13 ILE 48 - HG3 PRO 59 8.49 +/- 1.89 0.024% * 0.8154% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 44 - HG3 PRO 59 10.53 +/- 2.24 0.004% * 0.2112% (0.15 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 PRO 59 12.46 +/- 2.02 0.001% * 0.4784% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 55 - HG3 PRO 59 13.11 +/- 1.50 0.001% * 0.5193% (0.37 0.02 0.02) = 0.000% T HG3 LYS+ 113 - HG3 PRO 59 16.67 +/- 2.69 0.000% * 0.6041% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG3 PRO 59 17.01 +/- 2.75 0.000% * 0.4784% (0.34 0.02 0.02) = 0.000% QG2 THR 38 - HG3 PRO 59 15.77 +/- 1.57 0.000% * 0.3640% (0.26 0.02 0.02) = 0.000% QB ALA 91 - HG3 PRO 59 23.11 +/- 1.69 0.000% * 0.2967% (0.21 0.02 0.02) = 0.000% T HG LEU 90 - HG3 PRO 59 28.89 +/- 3.07 0.000% * 0.8544% (0.60 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.407, support = 1.36, residual support = 3.38: HA ASP- 36 - HG LEU 17 4.13 +/- 0.04 99.407% * 92.3154% (0.41 1.37 3.39) = 99.981% kept HA ALA 93 - HG LEU 17 9.79 +/- 0.15 0.564% * 3.0102% (0.91 0.02 0.02) = 0.018% HA ILE 29 - HG LEU 17 16.79 +/- 0.87 0.023% * 2.7850% (0.84 0.02 0.02) = 0.001% HA CYS 121 - HG LEU 17 23.57 +/- 1.07 0.003% * 0.7523% (0.23 0.02 0.02) = 0.000% HB3 CYS 121 - HG LEU 17 24.17 +/- 1.31 0.003% * 0.4655% (0.14 0.02 0.02) = 0.000% HA THR 106 - HG LEU 17 34.73 +/- 1.18 0.000% * 0.6717% (0.20 0.02 0.02) = 0.000% Distance limit 5.15 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: Peak unassigned. Peak 2622 (1.61, 1.61, 27.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2625 (1.55, 0.99, 26.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2629 (0.98, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2630 (0.97, 1.56, 27.04 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T QG2 ILE 29 - HG LEU 17 11.53 +/- 0.81 59.313% * 22.3790% (0.38 0.02 0.02) = 48.678% QG2 VAL 99 - HG LEU 17 13.04 +/- 0.51 28.943% * 41.6934% (0.71 0.02 0.02) = 44.254% QG2 VAL 62 - HG LEU 17 15.80 +/- 1.07 9.443% * 15.4065% (0.26 0.02 0.02) = 5.335% QG2 VAL 73 - HG LEU 17 19.93 +/- 0.71 2.302% * 20.5211% (0.35 0.02 0.02) = 1.732% Peak unassigned. Peak 2633 (0.84, 1.56, 27.04 ppm): 9 chemical-shift based assignments, quality = 0.353, support = 3.93, residual support = 128.8: O T QD2 LEU 17 - HG LEU 17 2.10 +/- 0.01 94.654% * 93.6203% (0.35 3.93 128.87) = 99.978% kept T QD2 LEU 90 - HG LEU 17 4.67 +/- 1.52 4.333% * 0.3527% (0.26 0.02 0.02) = 0.017% QD1 LEU 90 - HG LEU 17 5.67 +/- 1.47 0.909% * 0.3164% (0.23 0.02 0.02) = 0.003% QG1 VAL 94 - HG LEU 17 6.92 +/- 0.33 0.078% * 0.7695% (0.57 0.02 0.17) = 0.001% T QG1 VAL 13 - HG LEU 17 9.10 +/- 0.67 0.016% * 1.1005% (0.82 0.02 0.02) = 0.000% QG2 VAL 13 - HG LEU 17 10.12 +/- 1.06 0.010% * 1.2001% (0.89 0.02 0.02) = 0.000% T QD1 ILE 29 - HG LEU 17 14.45 +/- 1.08 0.001% * 1.1005% (0.82 0.02 0.02) = 0.000% QG2 ILE 100 - HG LEU 17 19.93 +/- 0.42 0.000% * 0.2825% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG LEU 17 31.85 +/- 4.30 0.000% * 1.2575% (0.93 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2634 (0.84, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2635 (4.56, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2636 (2.90, 1.65, 26.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2637 (2.90, 1.38, 26.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2638 (2.17, 1.64, 26.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2639 (2.18, 1.38, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2640 (1.63, 1.38, 26.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2641 (1.40, 1.65, 26.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2642 (0.84, 0.81, 26.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2643 (4.11, 4.11, 67.58 ppm): 1 diagonal assignment: HA THR 46 - HA THR 46 (0.86) kept Peak 2644 (3.46, 3.45, 67.59 ppm): 1 diagonal assignment: HA VAL 80 - HA VAL 80 (0.98) kept Peak 2645 (2.28, 3.45, 67.62 ppm): 14 chemical-shift based assignments, quality = 0.776, support = 3.94, residual support = 29.1: O HB VAL 80 - HA VAL 80 2.71 +/- 0.26 99.905% * 95.0643% (0.78 3.94 29.08) = 100.000% kept HB2 LYS+ 44 - HA VAL 80 10.22 +/- 0.69 0.040% * 0.5402% (0.87 0.02 0.02) = 0.000% HB3 PRO 35 - HA VAL 80 12.86 +/- 0.98 0.012% * 0.5886% (0.95 0.02 0.02) = 0.000% HB2 PRO 86 - HA VAL 80 12.06 +/- 1.50 0.020% * 0.2932% (0.47 0.02 0.02) = 0.000% HG3 GLU- 75 - HA VAL 80 13.01 +/- 0.89 0.011% * 0.5225% (0.84 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 80 14.88 +/- 0.72 0.004% * 0.5781% (0.93 0.02 0.02) = 0.000% HB3 PRO 112 - HA VAL 80 16.45 +/- 0.75 0.002% * 0.5826% (0.94 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 80 17.53 +/- 1.18 0.002% * 0.2325% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA VAL 80 21.70 +/- 3.59 0.001% * 0.5225% (0.84 0.02 0.02) = 0.000% HB3 PRO 116 - HA VAL 80 20.85 +/- 4.31 0.001% * 0.1859% (0.30 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 80 17.24 +/- 0.98 0.002% * 0.0996% (0.16 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 80 21.10 +/- 0.69 0.001% * 0.2939% (0.47 0.02 0.02) = 0.000% HG3 GLU- 54 - HA VAL 80 24.45 +/- 1.24 0.000% * 0.2700% (0.43 0.02 0.02) = 0.000% HG3 GLU- 107 - HA VAL 80 28.62 +/- 2.09 0.000% * 0.2261% (0.36 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 2647 (1.44, 0.86, 26.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2648 (1.32, 4.11, 67.63 ppm): 3 chemical-shift based assignments, quality = 0.948, support = 3.08, residual support = 26.8: O T QG2 THR 46 - HA THR 46 2.48 +/- 0.11 99.993% * 99.4795% (0.95 3.08 26.85) = 100.000% kept QB ALA 103 - HA THR 46 14.78 +/- 0.99 0.003% * 0.3406% (0.50 0.02 0.02) = 0.000% HB2 LYS+ 55 - HA THR 46 13.41 +/- 0.55 0.004% * 0.1800% (0.26 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2649 (0.91, 3.45, 67.57 ppm): 13 chemical-shift based assignments, quality = 0.569, support = 1.4, residual support = 19.7: O QG2 VAL 80 - HA VAL 80 2.57 +/- 0.43 51.616% * 62.2892% (0.84 2.07 29.08) = 67.806% kept O QG1 VAL 80 - HA VAL 80 2.62 +/- 0.39 46.168% * 33.0433% (0.30 3.08 29.08) = 32.173% QG2 VAL 40 - HA VAL 80 4.56 +/- 0.71 1.964% * 0.4496% (0.63 0.02 0.02) = 0.019% QD1 LEU 67 - HA VAL 80 6.64 +/- 0.55 0.154% * 0.5566% (0.77 0.02 0.02) = 0.002% QD1 LEU 17 - HA VAL 80 8.26 +/- 1.18 0.050% * 0.2609% (0.36 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA VAL 80 9.11 +/- 1.04 0.031% * 0.3116% (0.43 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 80 10.05 +/- 1.14 0.013% * 0.4496% (0.63 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 80 12.60 +/- 0.72 0.003% * 0.5047% (0.70 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 80 14.57 +/- 0.78 0.001% * 0.4775% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 80 21.82 +/- 4.04 0.000% * 0.6029% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 80 22.68 +/- 1.78 0.000% * 0.5312% (0.74 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 80 23.80 +/- 1.83 0.000% * 0.2858% (0.40 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 80 23.15 +/- 1.23 0.000% * 0.2371% (0.33 0.02 0.02) = 0.000% Distance limit 4.60 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 = 4.32, residual support = 28.7: HN ILE 68 - QD1 LEU 67 3.88 +/- 0.34 99.803% * 98.5332% (0.39 4.32 28.71) = 99.999% kept HN GLN 102 - QD1 LEU 67 11.52 +/- 0.59 0.165% * 0.3787% (0.33 0.02 0.02) = 0.001% HN ASP- 36 - QD1 LEU 67 15.13 +/- 0.86 0.032% * 1.0881% (0.94 0.02 0.02) = 0.000% Distance limit 5.34 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 = 4.16, residual support = 99.2: O HN VAL 47 - HA VAL 47 2.80 +/- 0.03 92.242% * 97.5525% (0.78 4.16 99.24) = 99.957% kept HZ2 TRP 51 - HA VAL 47 4.33 +/- 0.40 7.666% * 0.4990% (0.83 0.02 7.36) = 0.042% QE PHE 34 - HA VAL 47 10.27 +/- 0.67 0.041% * 0.4990% (0.83 0.02 0.02) = 0.000% HZ PHE 34 - HA VAL 47 10.67 +/- 0.89 0.034% * 0.4990% (0.83 0.02 0.02) = 0.000% QD PHE 34 - HA VAL 47 11.97 +/- 0.60 0.016% * 0.4990% (0.83 0.02 0.02) = 0.000% HN ARG+ 84 - HA VAL 47 18.86 +/- 0.84 0.001% * 0.4515% (0.75 0.02 0.02) = 0.000% Distance limit 5.15 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 = 0.743, support = 2.0, residual support = 5.01: T QD TYR 83 - QD1 LEU 67 3.27 +/- 0.33 99.369% * 98.8324% (0.74 2.00 5.01) = 99.992% kept T QE PHE 21 - QD1 LEU 67 8.05 +/- 0.46 0.631% * 1.1676% (0.88 0.02 0.02) = 0.008% Distance limit 5.26 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 = 0.549, support = 0.0142, residual support = 0.0142: QD PHE 21 - QD1 LEU 67 8.27 +/- 0.36 64.948% * 33.2940% (0.77 0.02 0.02) = 70.874% kept HD21 ASN 119 - QD1 LEU 67 9.80 +/- 2.07 34.767% * 25.2191% (0.59 0.02 0.02) = 28.737% HD22 ASN 15 - QD1 LEU 67 20.60 +/- 1.17 0.286% * 41.4869% (0.97 0.02 0.02) = 0.389% Distance limit 5.13 A violated in 20 structures by 3.14 A, eliminated. Peak unassigned. Peak 2655 (5.57, 0.90, 26.07 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 6.25, residual support = 75.8: T HA LEU 67 - QD1 LEU 67 3.46 +/- 0.08 100.000% *100.0000% (0.93 6.25 75.77) = 100.000% kept Distance limit 4.47 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 = 0.739, support = 0.0155, residual support = 0.0155: HA VAL 99 - QD1 LEU 67 7.08 +/- 0.46 76.929% * 17.9796% (0.95 0.02 0.02) = 77.677% kept HA THR 39 - QD1 LEU 67 9.51 +/- 0.86 15.747% * 17.9796% (0.95 0.02 0.02) = 15.900% HA THR 61 - QD1 LEU 67 11.99 +/- 0.60 3.519% * 18.6303% (0.99 0.02 0.02) = 3.682% HA LYS+ 20 - QD1 LEU 67 12.06 +/- 0.65 3.183% * 12.0521% (0.64 0.02 0.02) = 2.154% HA2 GLY 30 - QD1 LEU 67 17.09 +/- 0.57 0.389% * 17.1980% (0.91 0.02 0.02) = 0.376% HA GLN 16 - QD1 LEU 67 18.67 +/- 0.79 0.233% * 16.1605% (0.85 0.02 0.02) = 0.211% Distance limit 5.09 A violated in 20 structures by 2.00 A, eliminated. 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): 12 chemical-shift based assignments, quality = 0.383, support = 1.54, residual support = 75.8: O HG LEU 67 - QD1 LEU 67 2.11 +/- 0.02 99.786% * 81.2642% (0.38 1.54 75.77) = 99.995% kept HD3 LYS+ 44 - QD1 LEU 67 6.66 +/- 0.85 0.148% * 2.3019% (0.84 0.02 0.02) = 0.004% HG13 ILE 100 - QD1 LEU 67 8.31 +/- 0.90 0.035% * 0.9654% (0.35 0.02 0.02) = 0.000% QG2 THR 38 - QD1 LEU 67 9.72 +/- 0.71 0.012% * 2.3276% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD1 LEU 67 11.48 +/- 1.57 0.006% * 2.0371% (0.74 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD1 LEU 67 12.22 +/- 1.65 0.005% * 2.2215% (0.81 0.02 0.02) = 0.000% QB ALA 37 - QD1 LEU 67 11.74 +/- 1.14 0.004% * 1.5192% (0.55 0.02 0.02) = 0.000% QB ALA 91 - QD1 LEU 67 14.03 +/- 0.85 0.001% * 2.3484% (0.86 0.02 0.02) = 0.000% QB ALA 93 - QD1 LEU 67 13.89 +/- 0.73 0.001% * 0.9654% (0.35 0.02 0.02) = 0.000% HG LEU 90 - QD1 LEU 67 17.27 +/- 1.78 0.000% * 1.5192% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD1 LEU 67 13.85 +/- 0.93 0.001% * 0.3623% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD1 LEU 67 21.10 +/- 1.08 0.000% * 2.1678% (0.79 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2662 (1.20, 0.91, 26.03 ppm): 4 chemical-shift based assignments, quality = 0.384, support = 5.19, residual support = 34.7: HB2 LEU 74 - QD1 LEU 67 2.11 +/- 0.35 77.078% * 99.1473% (0.38 5.20 34.78) = 99.846% kept O HB2 LEU 67 - QD1 LEU 67 2.71 +/- 0.37 22.876% * 0.5160% (0.52 0.02 75.77) = 0.154% HG12 ILE 100 - QD1 LEU 67 8.33 +/- 1.26 0.045% * 0.1684% (0.17 0.02 0.02) = 0.000% QG2 THR 106 - QD1 LEU 67 15.96 +/- 1.38 0.001% * 0.1684% (0.17 0.02 0.02) = 0.000% Distance limit 4.65 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 = 4.22, residual support = 99.2: O QG1 VAL 47 - HA VAL 47 2.33 +/- 0.08 99.936% * 96.5740% (0.62 4.22 99.24) = 100.000% kept QG2 VAL 40 - HA VAL 47 8.95 +/- 0.68 0.035% * 0.5098% (0.69 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 47 10.00 +/- 0.43 0.017% * 0.2059% (0.28 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 47 11.63 +/- 0.44 0.007% * 0.4046% (0.55 0.02 0.02) = 0.000% QG1 VAL 80 - HA VAL 47 13.81 +/- 1.14 0.003% * 0.6612% (0.90 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 47 15.90 +/- 1.09 0.001% * 0.5098% (0.69 0.02 0.02) = 0.000% QG2 VAL 125 - HA VAL 47 21.14 +/- 1.74 0.000% * 0.5983% (0.81 0.02 0.02) = 0.000% QD1 LEU 90 - HA VAL 47 20.04 +/- 1.52 0.000% * 0.1855% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 47 25.94 +/- 4.06 0.000% * 0.3510% (0.48 0.02 0.02) = 0.000% Distance limit 4.48 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 = 99.2: O T QG2 VAL 47 - HA VAL 47 2.83 +/- 0.34 100.000% *100.0000% (0.72 4.26 99.24) = 100.000% kept Distance limit 4.58 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 7.69 +/- 0.44 100.000% *100.0000% (0.86 0.02 0.02) = 100.000% kept Distance limit 4.78 A violated in 20 structures by 2.91 A, eliminated. Peak unassigned. Peak 2667 (8.82, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.219, support = 0.0169, residual support = 0.0169: HN LYS+ 32 - QD2 LEU 43 6.97 +/- 1.11 89.911% * 8.2182% (0.26 0.02 0.02) = 84.696% kept HN LYS+ 60 - QD2 LEU 74 13.98 +/- 0.99 1.881% * 25.2513% (0.79 0.02 0.02) = 5.444% HN LYS+ 60 - QD2 LEU 43 12.17 +/- 1.05 5.648% * 8.0020% (0.25 0.02 0.02) = 5.181% HN LYS+ 32 - QD2 LEU 74 15.67 +/- 0.44 0.881% * 25.9337% (0.82 0.02 0.02) = 2.618% HN ASN 57 - QD2 LEU 43 14.77 +/- 1.09 1.394% * 7.8435% (0.25 0.02 0.02) = 1.253% HN ASN 57 - QD2 LEU 74 19.16 +/- 0.64 0.284% * 24.7513% (0.78 0.02 0.02) = 0.807% Distance limit 5.48 A violated in 19 structures by 1.49 A, eliminated. Peak unassigned. Peak 2668 (8.47, 0.45, 25.58 ppm): 12 chemical-shift based assignments, quality = 0.516, support = 6.25, residual support = 123.7: HN LEU 74 - QD2 LEU 74 2.34 +/- 0.55 99.804% * 97.4954% (0.52 6.25 123.71) = 100.000% kept HN LYS+ 113 - QD2 LEU 74 9.42 +/- 0.78 0.056% * 0.3326% (0.55 0.02 0.02) = 0.000% HN GLU- 18 - QD2 LEU 43 8.62 +/- 0.88 0.107% * 0.0941% (0.16 0.02 0.02) = 0.000% HN LEU 74 - QD2 LEU 43 12.25 +/- 1.70 0.015% * 0.1084% (0.18 0.02 0.02) = 0.000% HN GLY 92 - QD2 LEU 43 12.79 +/- 0.84 0.009% * 0.1691% (0.28 0.02 0.02) = 0.000% HN GLU- 18 - QD2 LEU 74 14.64 +/- 0.46 0.004% * 0.2705% (0.45 0.02 0.02) = 0.000% HN GLU- 107 - QD2 LEU 74 16.32 +/- 0.96 0.001% * 0.5130% (0.85 0.02 0.02) = 0.000% HN GLY 92 - QD2 LEU 74 17.75 +/- 0.59 0.001% * 0.4864% (0.81 0.02 0.02) = 0.000% HN LYS+ 113 - QD2 LEU 43 17.53 +/- 1.94 0.002% * 0.1156% (0.19 0.02 0.02) = 0.000% HN GLU- 10 - QD2 LEU 43 17.83 +/- 1.56 0.001% * 0.0610% (0.10 0.02 0.02) = 0.000% HN GLU- 107 - QD2 LEU 43 21.82 +/- 1.77 0.000% * 0.1784% (0.30 0.02 0.02) = 0.000% HN GLU- 10 - QD2 LEU 74 23.62 +/- 1.66 0.000% * 0.1754% (0.29 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2669 (7.99, 1.62, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.814, support = 5.17, residual support = 166.9: HN LEU 43 - HG LEU 43 3.55 +/- 0.62 99.986% * 99.2243% (0.81 5.17 166.92) = 100.000% kept HN SER 27 - HG LEU 43 17.89 +/- 1.29 0.010% * 0.1887% (0.40 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 43 20.99 +/- 1.57 0.003% * 0.1887% (0.40 0.02 0.02) = 0.000% HN MET 126 - HG LEU 43 26.71 +/- 4.07 0.001% * 0.3982% (0.85 0.02 0.02) = 0.000% Distance limit 5.23 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 = 5.99, residual support = 166.9: HN LEU 43 - QD2 LEU 43 3.01 +/- 0.57 99.705% * 98.9727% (0.36 5.99 166.92) = 100.000% kept HN LEU 43 - QD2 LEU 74 12.16 +/- 0.85 0.040% * 0.3773% (0.41 0.02 0.02) = 0.000% HN LYS+ 111 - QD2 LEU 74 9.55 +/- 1.08 0.202% * 0.0662% (0.07 0.02 0.02) = 0.000% HN MET 126 - QD2 LEU 74 14.08 +/- 2.38 0.028% * 0.2141% (0.23 0.02 0.02) = 0.000% HN SER 27 - QD2 LEU 43 15.25 +/- 1.15 0.013% * 0.0580% (0.06 0.02 0.02) = 0.000% HN MET 126 - QD2 LEU 43 22.41 +/- 3.83 0.002% * 0.1874% (0.20 0.02 0.02) = 0.000% HN LYS+ 111 - QD2 LEU 43 17.82 +/- 1.75 0.006% * 0.0580% (0.06 0.02 0.02) = 0.000% HN SER 27 - QD2 LEU 74 17.92 +/- 0.83 0.003% * 0.0662% (0.07 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 2671 (4.99, 0.45, 25.51 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 3.88, residual support = 7.52: HA ILE 68 - QD2 LEU 74 2.16 +/- 0.36 92.031% * 98.0893% (0.87 3.88 7.52) = 99.958% kept HA SER 69 - QD2 LEU 74 3.52 +/- 0.30 7.667% * 0.4908% (0.84 0.02 35.54) = 0.042% HA MET 97 - QD2 LEU 74 6.93 +/- 0.60 0.108% * 0.2054% (0.35 0.02 0.02) = 0.000% HA PRO 31 - QD2 LEU 43 7.54 +/- 0.96 0.106% * 0.2096% (0.36 0.02 0.02) = 0.000% HA MET 97 - QD2 LEU 43 8.50 +/- 1.36 0.065% * 0.0815% (0.14 0.02 0.02) = 0.000% HA SER 69 - QD2 LEU 43 11.01 +/- 1.78 0.012% * 0.1948% (0.33 0.02 0.02) = 0.000% HA ILE 68 - QD2 LEU 43 11.25 +/- 1.78 0.011% * 0.2005% (0.34 0.02 0.02) = 0.000% HA PRO 31 - QD2 LEU 74 15.40 +/- 0.41 0.001% * 0.5282% (0.91 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 2672 (3.72, 0.47, 25.58 ppm): 10 chemical-shift based assignments, quality = 0.3, support = 2.06, residual support = 21.9: T HB3 SER 69 - QD2 LEU 74 2.62 +/- 0.71 60.078% * 50.9951% (0.49 3.34 35.54) = 61.730% kept HA LEU 43 - QD2 LEU 43 3.05 +/- 0.99 39.773% * 47.7557% (0.30 5.07 166.92) = 38.270% HA LYS+ 81 - QD2 LEU 43 10.07 +/- 0.96 0.052% * 0.1060% (0.17 0.02 0.02) = 0.000% T HB3 SER 69 - QD2 LEU 43 11.35 +/- 1.76 0.029% * 0.1885% (0.30 0.02 0.02) = 0.000% HB2 TRP 51 - QD2 LEU 43 9.44 +/- 1.06 0.039% * 0.0864% (0.14 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 74 11.02 +/- 0.95 0.018% * 0.1717% (0.27 0.02 0.02) = 0.000% HA LEU 43 - QD2 LEU 74 13.00 +/- 0.86 0.006% * 0.3053% (0.49 0.02 0.02) = 0.000% HD3 PRO 104 - QD2 LEU 74 17.44 +/- 1.78 0.003% * 0.1554% (0.25 0.02 0.02) = 0.000% HB2 TRP 51 - QD2 LEU 74 15.36 +/- 0.56 0.003% * 0.1400% (0.22 0.02 0.02) = 0.000% HD3 PRO 104 - QD2 LEU 43 18.74 +/- 1.67 0.001% * 0.0959% (0.15 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2673 (3.45, 0.48, 25.58 ppm): 12 chemical-shift based assignments, quality = 0.563, support = 3.33, residual support = 34.3: HA VAL 40 - QD2 LEU 43 2.75 +/- 0.91 95.828% * 95.2106% (0.56 3.33 34.31) = 99.980% kept HA1 GLY 71 - QD2 LEU 74 6.15 +/- 0.47 2.287% * 0.3815% (0.38 0.02 0.02) = 0.010% HA VAL 80 - QD2 LEU 74 8.29 +/- 0.88 0.552% * 0.5846% (0.58 0.02 0.02) = 0.004% HA VAL 80 - QD2 LEU 43 6.77 +/- 1.25 0.526% * 0.5675% (0.56 0.02 0.02) = 0.003% HA VAL 62 - QD2 LEU 43 8.44 +/- 1.01 0.252% * 0.4376% (0.43 0.02 0.02) = 0.001% HA VAL 40 - QD2 LEU 74 10.11 +/- 0.85 0.136% * 0.5885% (0.58 0.02 0.02) = 0.001% HD3 PRO 31 - QD2 LEU 43 10.71 +/- 0.92 0.125% * 0.4585% (0.45 0.02 0.02) = 0.001% HA ILE 48 - QD2 LEU 43 9.23 +/- 0.89 0.226% * 0.2354% (0.23 0.02 0.02) = 0.001% HA VAL 62 - QD2 LEU 74 12.17 +/- 0.58 0.036% * 0.4507% (0.44 0.02 0.02) = 0.000% HA ILE 48 - QD2 LEU 74 13.61 +/- 1.04 0.020% * 0.2425% (0.24 0.02 0.02) = 0.000% HA1 GLY 71 - QD2 LEU 43 14.85 +/- 1.76 0.009% * 0.3704% (0.36 0.02 0.02) = 0.000% HD3 PRO 31 - QD2 LEU 74 17.63 +/- 0.40 0.004% * 0.4723% (0.47 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2674 (2.11, 0.48, 25.60 ppm): 32 chemical-shift based assignments, quality = 0.485, support = 5.06, residual support = 165.5: O T HB3 LEU 43 - QD2 LEU 43 2.91 +/- 0.29 91.862% * 74.0934% (0.49 5.10 166.92) = 99.164% kept HG2 PRO 112 - QD2 LEU 74 5.65 +/- 0.66 2.661% * 21.0718% (0.41 1.73 2.49) = 0.817% HB3 GLU- 75 - QD2 LEU 74 5.33 +/- 0.50 3.475% * 0.2683% (0.45 0.02 0.97) = 0.014% HG2 GLU- 45 - QD2 LEU 43 7.14 +/- 0.79 0.738% * 0.1798% (0.30 0.02 0.02) = 0.002% HB VAL 65 - QD2 LEU 43 8.01 +/- 1.25 0.552% * 0.1918% (0.32 0.02 0.02) = 0.002% HB VAL 65 - QD2 LEU 74 9.51 +/- 0.86 0.095% * 0.1823% (0.31 0.02 0.02) = 0.000% HB VAL 87 - QD2 LEU 74 11.21 +/- 1.39 0.046% * 0.2762% (0.46 0.02 0.02) = 0.000% HB3 PRO 35 - QD2 LEU 43 9.54 +/- 1.22 0.116% * 0.1056% (0.18 0.02 0.02) = 0.000% T HB3 LEU 43 - QD2 LEU 74 11.61 +/- 1.24 0.033% * 0.2762% (0.46 0.02 0.02) = 0.000% HB VAL 125 - QD2 LEU 74 11.75 +/- 2.70 0.074% * 0.0870% (0.15 0.02 0.02) = 0.000% HG3 GLU- 64 - QD2 LEU 43 12.33 +/- 1.03 0.022% * 0.2577% (0.43 0.02 0.02) = 0.000% HB3 GLU- 75 - QD2 LEU 43 12.68 +/- 1.49 0.020% * 0.2823% (0.47 0.02 0.02) = 0.000% HB VAL 87 - QD2 LEU 43 12.54 +/- 1.46 0.019% * 0.2906% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD2 LEU 74 10.38 +/- 1.63 0.072% * 0.0703% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD2 LEU 74 10.75 +/- 1.35 0.082% * 0.0558% (0.09 0.02 0.02) = 0.000% HG3 GLU- 64 - QD2 LEU 74 12.85 +/- 0.40 0.014% * 0.2449% (0.41 0.02 0.02) = 0.000% HG2 GLU- 64 - QD2 LEU 43 12.78 +/- 1.12 0.018% * 0.1481% (0.25 0.02 0.02) = 0.000% HG2 GLU- 64 - QD2 LEU 74 12.54 +/- 0.85 0.018% * 0.1407% (0.24 0.02 0.02) = 0.000% HB2 MET 118 - QD2 LEU 74 13.28 +/- 1.76 0.016% * 0.1263% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 43 14.62 +/- 1.42 0.008% * 0.2559% (0.43 0.02 0.02) = 0.000% HB2 ASP- 28 - QD2 LEU 43 12.34 +/- 0.78 0.018% * 0.0915% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - QD2 LEU 43 12.78 +/- 1.05 0.015% * 0.0644% (0.11 0.02 0.02) = 0.000% HG2 GLU- 45 - QD2 LEU 74 15.31 +/- 1.13 0.005% * 0.1709% (0.29 0.02 0.02) = 0.000% HB VAL 105 - QD2 LEU 74 17.59 +/- 0.81 0.002% * 0.2256% (0.38 0.02 0.02) = 0.000% HB2 ASP- 28 - QD2 LEU 74 15.80 +/- 0.96 0.004% * 0.0870% (0.15 0.02 0.02) = 0.000% HB2 MET 118 - QD2 LEU 43 19.27 +/- 2.89 0.003% * 0.1329% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - QD2 LEU 74 15.87 +/- 0.60 0.004% * 0.0612% (0.10 0.02 0.02) = 0.000% HB VAL 105 - QD2 LEU 43 20.95 +/- 1.58 0.001% * 0.2374% (0.40 0.02 0.02) = 0.000% HB3 PRO 35 - QD2 LEU 74 18.33 +/- 1.20 0.002% * 0.1003% (0.17 0.02 0.02) = 0.000% HB VAL 125 - QD2 LEU 43 20.30 +/- 4.08 0.002% * 0.0915% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD2 LEU 43 18.61 +/- 2.39 0.002% * 0.0739% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD2 LEU 43 19.10 +/- 2.40 0.002% * 0.0587% (0.10 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2675 (1.63, 0.91, 25.78 ppm): 9 chemical-shift based assignments, quality = 0.266, support = 0.0124, residual support = 17.8: T HB ILE 68 - QD1 LEU 67 5.53 +/- 0.34 60.072% * 14.5473% (0.43 0.02 28.71) = 62.046% kept HB VAL 122 - QD1 LEU 67 6.99 +/- 1.58 24.355% * 14.5473% (0.43 0.02 0.02) = 25.155% HG3 LYS+ 78 - QD1 LEU 67 7.87 +/- 0.44 8.129% * 10.8249% (0.32 0.02 0.02) = 6.247% T HG LEU 43 - QD1 LEU 67 8.82 +/- 0.71 4.097% * 14.5473% (0.43 0.02 0.02) = 4.231% HG12 ILE 101 - QD1 LEU 67 11.54 +/- 0.36 0.771% * 14.9073% (0.44 0.02 0.02) = 0.816% HB3 ARG+ 22 - QD1 LEU 67 11.06 +/- 0.96 1.140% * 7.6707% (0.23 0.02 0.02) = 0.621% HG LEU 23 - QD1 LEU 67 12.50 +/- 0.61 0.494% * 15.4469% (0.45 0.02 0.02) = 0.542% HG2 LYS+ 110 - QD1 LEU 67 11.75 +/- 1.30 0.866% * 5.3755% (0.16 0.02 0.02) = 0.330% HD3 LYS+ 32 - QD1 LEU 67 17.04 +/- 0.94 0.077% * 2.1327% (0.06 0.02 0.02) = 0.012% Distance limit 4.76 A violated in 19 structures by 0.77 A, eliminated. Peak unassigned. Peak 2676 (1.64, 0.48, 25.61 ppm): 22 chemical-shift based assignments, quality = 0.281, support = 4.77, residual support = 166.9: O T HG LEU 43 - QD2 LEU 43 2.12 +/- 0.02 97.453% * 93.1125% (0.28 4.77 166.92) = 99.990% kept HB ILE 68 - QD2 LEU 74 4.51 +/- 0.32 1.145% * 0.4412% (0.32 0.02 7.52) = 0.006% HB VAL 122 - QD2 LEU 74 5.95 +/- 1.65 0.635% * 0.4412% (0.32 0.02 11.54) = 0.003% HB3 LYS+ 66 - QD2 LEU 74 5.50 +/- 0.33 0.343% * 0.2245% (0.16 0.02 0.02) = 0.001% HB3 MET 97 - QD2 LEU 43 6.45 +/- 1.26 0.283% * 0.1274% (0.09 0.02 0.02) = 0.000% HB ILE 100 - QD2 LEU 74 8.11 +/- 0.37 0.032% * 0.2023% (0.15 0.02 0.02) = 0.000% HB3 MET 97 - QD2 LEU 74 7.89 +/- 0.45 0.039% * 0.1440% (0.10 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD2 LEU 74 10.60 +/- 0.96 0.007% * 0.6076% (0.44 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD2 LEU 43 11.07 +/- 1.19 0.006% * 0.5377% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 74 9.57 +/- 0.54 0.012% * 0.2481% (0.18 0.02 0.02) = 0.000% HB ILE 68 - QD2 LEU 43 11.11 +/- 1.75 0.008% * 0.3904% (0.28 0.02 0.02) = 0.000% T HG LEU 43 - QD2 LEU 74 10.73 +/- 0.92 0.007% * 0.4412% (0.32 0.02 0.02) = 0.000% HG LEU 23 - QD2 LEU 43 11.04 +/- 0.96 0.006% * 0.4674% (0.34 0.02 0.02) = 0.000% HG12 ILE 101 - QD2 LEU 74 12.08 +/- 0.55 0.003% * 0.4706% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 66 - QD2 LEU 43 11.09 +/- 1.58 0.007% * 0.1987% (0.14 0.02 0.02) = 0.000% HG12 ILE 101 - QD2 LEU 43 12.36 +/- 1.28 0.003% * 0.4164% (0.30 0.02 0.02) = 0.000% HG LEU 23 - QD2 LEU 74 12.94 +/- 0.60 0.002% * 0.5282% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 43 11.89 +/- 1.45 0.004% * 0.2196% (0.16 0.02 0.02) = 0.000% HB ILE 100 - QD2 LEU 43 12.43 +/- 1.53 0.003% * 0.1790% (0.13 0.02 0.02) = 0.000% HB VAL 122 - QD2 LEU 43 15.82 +/- 2.41 0.001% * 0.3904% (0.28 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 74 15.81 +/- 2.51 0.001% * 0.1122% (0.08 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 43 23.92 +/- 4.19 0.000% * 0.0993% (0.07 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2677 (1.46, 0.47, 25.55 ppm): 22 chemical-shift based assignments, quality = 0.54, support = 2.44, residual support = 34.5: T HB3 LEU 67 - QD2 LEU 74 4.14 +/- 0.56 20.541% * 90.3890% (0.54 2.45 34.78) = 99.302% kept QG2 THR 38 - QD2 LEU 43 3.32 +/- 0.91 57.047% * 0.1302% (0.10 0.02 3.68) = 0.397% HB3 LYS+ 44 - QD2 LEU 43 5.34 +/- 1.39 15.395% * 0.1879% (0.14 0.02 12.37) = 0.155% T HB3 LEU 67 - QD2 LEU 43 7.24 +/- 1.79 2.373% * 0.6129% (0.45 0.02 0.02) = 0.078% QB ALA 70 - QD2 LEU 74 5.28 +/- 0.21 3.887% * 0.2007% (0.15 0.02 0.57) = 0.042% HG13 ILE 48 - QD2 LEU 43 8.28 +/- 0.98 0.399% * 0.8145% (0.60 0.02 0.02) = 0.017% HG3 LYS+ 60 - QD2 LEU 43 11.86 +/- 1.15 0.039% * 0.8421% (0.62 0.02 0.02) = 0.002% HG3 LYS+ 60 - QD2 LEU 74 12.44 +/- 1.18 0.022% * 1.0120% (0.75 0.02 0.02) = 0.001% HG2 PRO 59 - QD2 LEU 43 13.19 +/- 1.79 0.025% * 0.8421% (0.62 0.02 0.02) = 0.001% HB3 LYS+ 44 - QD2 LEU 74 10.69 +/- 1.18 0.071% * 0.2258% (0.17 0.02 0.02) = 0.001% HG13 ILE 48 - QD2 LEU 74 13.45 +/- 1.46 0.016% * 0.9788% (0.72 0.02 0.02) = 0.001% HG2 PRO 59 - QD2 LEU 74 14.07 +/- 1.70 0.012% * 1.0120% (0.75 0.02 0.02) = 0.001% HG3 LYS+ 113 - QD2 LEU 74 11.80 +/- 1.24 0.029% * 0.3131% (0.23 0.02 0.02) = 0.000% HG LEU 90 - QD2 LEU 43 12.83 +/- 1.86 0.020% * 0.4440% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD2 LEU 74 12.69 +/- 1.39 0.031% * 0.2258% (0.17 0.02 0.02) = 0.000% QG2 THR 38 - QD2 LEU 74 11.43 +/- 0.92 0.042% * 0.1565% (0.12 0.02 0.02) = 0.000% QB ALA 70 - QD2 LEU 43 12.28 +/- 1.43 0.038% * 0.1670% (0.12 0.02 0.02) = 0.000% HG LEU 90 - QD2 LEU 74 17.64 +/- 1.51 0.002% * 0.5336% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD2 LEU 43 18.75 +/- 2.78 0.004% * 0.2605% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD2 LEU 43 19.27 +/- 2.72 0.004% * 0.1879% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD2 LEU 43 17.93 +/- 1.09 0.003% * 0.2105% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD2 LEU 74 22.15 +/- 1.22 0.001% * 0.2529% (0.19 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2679 (1.19, 0.47, 25.61 ppm): 10 chemical-shift based assignments, quality = 0.611, support = 5.27, residual support = 123.6: O T HB2 LEU 74 - QD2 LEU 74 2.43 +/- 0.43 53.884% * 98.7596% (0.61 5.27 123.71) = 99.904% kept O T HB2 LEU 43 - QD2 LEU 43 2.53 +/- 0.39 44.425% * 0.1115% (0.18 0.02 166.92) = 0.093% T HB2 LEU 67 - QD2 LEU 74 4.55 +/- 0.28 1.495% * 0.1118% (0.18 0.02 34.78) = 0.003% T HB2 LEU 67 - QD2 LEU 43 7.07 +/- 1.74 0.173% * 0.0676% (0.11 0.02 0.02) = 0.000% T HB2 LEU 74 - QD2 LEU 43 11.08 +/- 1.67 0.006% * 0.2265% (0.37 0.02 0.02) = 0.000% T HB2 LEU 43 - QD2 LEU 74 11.29 +/- 0.96 0.007% * 0.1843% (0.30 0.02 0.02) = 0.000% HG3 PRO 59 - QD2 LEU 74 13.14 +/- 1.59 0.003% * 0.0998% (0.16 0.02 0.02) = 0.000% HG3 PRO 59 - QD2 LEU 43 12.36 +/- 1.78 0.005% * 0.0604% (0.10 0.02 0.02) = 0.000% QG2 THR 106 - QD2 LEU 74 16.02 +/- 1.24 0.001% * 0.2359% (0.38 0.02 0.02) = 0.000% QG2 THR 106 - QD2 LEU 43 20.12 +/- 2.04 0.000% * 0.1427% (0.23 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2682 (0.91, 1.62, 25.80 ppm): 14 chemical-shift based assignments, quality = 0.44, support = 3.53, residual support = 34.3: QG2 VAL 40 - HG LEU 43 3.21 +/- 0.61 87.693% * 93.4946% (0.44 3.53 34.31) = 99.922% kept QG2 VAL 80 - HG LEU 43 6.01 +/- 1.29 5.200% * 0.7830% (0.65 0.02 0.02) = 0.050% QG1 VAL 80 - HG LEU 43 6.47 +/- 1.30 3.936% * 0.2427% (0.20 0.02 0.02) = 0.012% QG1 VAL 47 - HG LEU 43 7.79 +/- 1.23 1.360% * 0.5997% (0.50 0.02 0.02) = 0.010% QD1 LEU 17 - HG LEU 43 8.03 +/- 0.96 0.672% * 0.3589% (0.30 0.02 0.02) = 0.003% QD1 LEU 67 - HG LEU 43 8.82 +/- 0.71 0.293% * 0.6672% (0.55 0.02 0.02) = 0.002% QG2 VAL 62 - HG LEU 43 7.98 +/- 1.09 0.713% * 0.1182% (0.10 0.02 0.02) = 0.001% QG2 VAL 87 - HG LEU 43 11.27 +/- 1.07 0.086% * 0.5295% (0.44 0.02 0.02) = 0.001% HG12 ILE 68 - HG LEU 43 14.54 +/- 1.35 0.021% * 0.6339% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG LEU 43 14.59 +/- 1.99 0.019% * 0.4249% (0.35 0.02 0.02) = 0.000% QG2 VAL 105 - HG LEU 43 21.19 +/- 1.85 0.002% * 0.3914% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG LEU 43 24.91 +/- 4.16 0.001% * 0.7292% (0.61 0.02 0.02) = 0.000% QG1 VAL 105 - HG LEU 43 20.61 +/- 1.47 0.002% * 0.3277% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG LEU 43 23.05 +/- 2.42 0.001% * 0.6991% (0.58 0.02 0.02) = 0.000% Distance limit 4.66 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 = 0.407, support = 7.6, residual support = 34.7: QD1 LEU 67 - QD2 LEU 74 1.98 +/- 0.41 64.658% * 95.8441% (0.41 7.61 34.78) = 99.826% kept QG2 VAL 40 - QD2 LEU 43 2.93 +/- 1.33 34.020% * 0.3038% (0.49 0.02 34.31) = 0.166% QG1 VAL 80 - QD2 LEU 43 5.21 +/- 1.10 1.031% * 0.3637% (0.59 0.02 0.02) = 0.006% QG2 VAL 40 - QD2 LEU 74 6.56 +/- 0.71 0.067% * 0.3062% (0.50 0.02 0.02) = 0.000% QG1 VAL 47 - QD2 LEU 43 6.83 +/- 1.07 0.069% * 0.2780% (0.45 0.02 0.02) = 0.000% QG2 VAL 125 - QD2 LEU 74 8.70 +/- 2.18 0.037% * 0.3062% (0.50 0.02 0.02) = 0.000% QG1 VAL 80 - QD2 LEU 74 8.60 +/- 0.91 0.020% * 0.3666% (0.59 0.02 0.02) = 0.000% QD1 LEU 67 - QD2 LEU 43 7.51 +/- 1.35 0.025% * 0.2498% (0.40 0.02 0.02) = 0.000% QG2 VAL 87 - QD2 LEU 74 8.99 +/- 0.76 0.014% * 0.3062% (0.50 0.02 0.02) = 0.000% QG2 ILE 100 - QD2 LEU 74 8.03 +/- 0.49 0.033% * 0.0914% (0.15 0.02 0.02) = 0.000% QG1 VAL 47 - QD2 LEU 74 9.25 +/- 0.55 0.010% * 0.2802% (0.45 0.02 0.02) = 0.000% QG2 VAL 87 - QD2 LEU 43 9.41 +/- 1.39 0.007% * 0.3038% (0.49 0.02 0.02) = 0.000% QD1 LEU 90 - QD2 LEU 43 11.16 +/- 1.61 0.005% * 0.0810% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD2 LEU 74 15.99 +/- 2.02 0.001% * 0.2223% (0.36 0.02 0.02) = 0.000% QG2 ILE 100 - QD2 LEU 43 11.81 +/- 1.29 0.002% * 0.0907% (0.15 0.02 0.02) = 0.000% QG2 VAL 125 - QD2 LEU 43 16.13 +/- 2.96 0.000% * 0.3038% (0.49 0.02 0.02) = 0.000% QD1 LEU 90 - QD2 LEU 74 15.06 +/- 1.47 0.001% * 0.0816% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD2 LEU 43 20.83 +/- 3.36 0.000% * 0.2206% (0.36 0.02 0.02) = 0.000% Distance limit 3.79 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 = 4.77, residual support = 166.9: O T QD2 LEU 43 - HG LEU 43 2.12 +/- 0.02 99.993% * 99.8520% (0.94 4.77 166.92) = 100.000% kept T QD2 LEU 74 - HG LEU 43 10.73 +/- 0.92 0.007% * 0.1480% (0.33 0.02 0.02) = 0.000% Distance limit 3.99 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 = 5.25, residual support = 166.9: O T QD1 LEU 43 - HG LEU 43 2.11 +/- 0.02 100.000% *100.0000% (0.98 5.25 166.92) = 100.000% kept Distance limit 5.06 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 = 0.0405, support = 0.0143, residual support = 0.0143: HN LYS+ 20 - QD1 LEU 17 6.68 +/- 0.96 69.521% * 2.2010% (0.06 0.02 0.02) = 71.679% kept HN VAL 80 - QD1 LEU 17 9.27 +/- 1.16 15.189% * 1.4526% (0.04 0.02 0.02) = 10.335% HN THR 39 - QD1 LEU 17 9.55 +/- 0.64 9.713% * 1.5424% (0.04 0.02 0.02) = 7.018% HN LYS+ 20 - QD1 LEU 90 11.83 +/- 1.22 2.480% * 3.6731% (0.09 0.02 0.02) = 4.267% HN VAL 80 - HG3 LYS+ 117 21.43 +/- 4.47 0.184% * 19.2207% (0.49 0.02 0.02) = 1.658% HN VAL 80 - QD1 LEU 90 13.56 +/- 1.82 1.361% * 2.4242% (0.06 0.02 0.02) = 1.546% HN VAL 73 - HG3 LYS+ 117 18.77 +/- 2.53 0.188% * 14.4623% (0.37 0.02 0.02) = 1.276% HN THR 39 - QD1 LEU 90 13.71 +/- 1.46 1.040% * 2.5741% (0.07 0.02 0.02) = 1.254% HN THR 39 - HG3 LYS+ 117 24.67 +/- 4.67 0.069% * 20.4093% (0.52 0.02 0.02) = 0.656% HN LYS+ 20 - HG3 LYS+ 117 29.86 +/- 3.33 0.012% * 29.1235% (0.75 0.02 0.02) = 0.166% HN VAL 73 - QD1 LEU 17 17.86 +/- 0.77 0.186% * 1.0930% (0.03 0.02 0.02) = 0.095% HN VAL 73 - QD1 LEU 90 22.26 +/- 1.92 0.058% * 1.8240% (0.05 0.02 0.02) = 0.049% Distance limit 4.86 A violated in 20 structures by 1.82 A, eliminated. Peak unassigned. Peak 2694 (7.84, 1.40, 25.25 ppm): 3 chemical-shift based assignments, quality = 0.0705, support = 0.0192, residual support = 0.0192: HN LYS+ 63 - HG3 LYS+ 113 16.30 +/- 3.26 91.346% * 54.9068% (0.07 0.02 0.02) = 96.079% kept HN THR 38 - HG3 LYS+ 113 26.46 +/- 2.78 5.637% * 26.1968% (0.03 0.02 0.02) = 2.829% HD22 ASN 89 - HG3 LYS+ 113 30.69 +/- 4.56 3.017% * 18.8964% (0.03 0.02 0.02) = 1.092% Distance limit 5.30 A violated in 20 structures by 11.00 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 17 7.60 +/- 1.63 25.077% * 3.2384% (0.10 0.02 0.02) = 35.801% T HB THR 38 - QD1 LEU 17 6.29 +/- 0.80 50.648% * 1.5728% (0.05 0.02 0.02) = 35.118% T HA VAL 13 - QD1 LEU 90 8.73 +/- 1.91 12.768% * 1.9493% (0.06 0.02 0.02) = 10.972% HB3 SER 85 - QD1 LEU 90 10.53 +/- 1.69 3.912% * 4.7945% (0.14 0.02 0.02) = 8.268% HA VAL 125 - HG3 LYS+ 117 19.05 +/- 4.84 1.015% * 9.3247% (0.28 0.02 0.02) = 4.173% HB THR 38 - QD1 LEU 90 10.54 +/- 1.48 3.514% * 2.3286% (0.07 0.02 0.02) = 3.607% HA VAL 13 - QD1 LEU 17 10.42 +/- 1.05 2.745% * 1.3166% (0.04 0.02 0.02) = 1.593% HB3 SER 85 - HG3 LYS+ 117 26.52 +/- 3.65 0.014% * 27.8887% (0.83 0.02 0.02) = 0.166% T HB THR 38 - HG3 LYS+ 117 27.46 +/- 4.30 0.011% * 13.5448% (0.40 0.02 0.02) = 0.069% T HB3 SER 49 - HG3 LYS+ 117 26.89 +/- 5.05 0.016% * 8.0075% (0.24 0.02 0.02) = 0.055% HB2 SER 49 - HG3 LYS+ 117 26.65 +/- 4.84 0.015% * 7.5333% (0.22 0.02 0.02) = 0.050% T HB3 SER 49 - QD1 LEU 17 18.65 +/- 0.65 0.080% * 0.9298% (0.03 0.02 0.02) = 0.033% HA VAL 125 - QD1 LEU 17 23.14 +/- 4.13 0.058% * 1.0828% (0.03 0.02 0.02) = 0.028% HB2 SER 49 - QD1 LEU 17 19.23 +/- 0.68 0.066% * 0.8748% (0.03 0.02 0.02) = 0.025% HA VAL 125 - QD1 LEU 90 26.57 +/- 4.74 0.025% * 1.6031% (0.05 0.02 0.02) = 0.018% HB3 SER 49 - QD1 LEU 90 23.96 +/- 1.44 0.019% * 1.3766% (0.04 0.02 0.02) = 0.012% HB2 SER 49 - QD1 LEU 90 24.65 +/- 1.43 0.016% * 1.2951% (0.04 0.02 0.02) = 0.009% HA VAL 13 - HG3 LYS+ 117 42.20 +/- 4.19 0.001% * 11.3387% (0.34 0.02 0.02) = 0.003% Peak unassigned. Peak 2696 (3.50, 1.95, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.86, support = 0.02, residual support = 2.96: HA1 GLY 30 - HG3 PRO 31 5.51 +/- 0.57 99.251% * 84.8986% (0.86 0.02 2.96) = 99.866% kept HA LYS+ 44 - HG3 PRO 31 13.30 +/- 1.31 0.749% * 15.1014% (0.15 0.02 0.02) = 0.134% Distance limit 4.71 A violated in 16 structures by 0.87 A, eliminated. Peak unassigned. Peak 2697 (3.49, 1.77, 25.40 ppm): 4 chemical-shift based assignments, quality = 0.697, support = 0.02, residual support = 2.96: HA1 GLY 30 - HG2 PRO 31 5.43 +/- 0.56 99.927% * 40.5447% (0.70 0.02 2.96) = 99.976% kept HA1 GLY 30 - HG3 LYS+ 63 25.27 +/- 0.95 0.011% * 42.9041% (0.74 0.02 0.02) = 0.012% HA1 GLY 71 - HG2 PRO 31 20.11 +/- 0.79 0.044% * 8.0416% (0.14 0.02 0.02) = 0.009% HA1 GLY 71 - HG3 LYS+ 63 23.78 +/- 1.24 0.018% * 8.5096% (0.15 0.02 0.02) = 0.004% Distance limit 4.54 A violated in 16 structures by 0.93 A, eliminated. Peak unassigned. Peak 2698 (2.27, 0.90, 25.33 ppm): 51 chemical-shift based assignments, quality = 0.739, support = 1.0, residual support = 13.8: O HB3 LYS+ 117 - HG3 LYS+ 117 2.76 +/- 0.30 79.531% * 81.7837% (0.74 1.00 13.79) = 99.987% kept HG3 GLU- 10 - QD1 LEU 90 5.73 +/- 2.58 14.773% * 0.0344% (0.02 0.02 0.02) = 0.008% HB2 PRO 86 - QD1 LEU 90 11.29 +/- 3.00 3.549% * 0.0304% (0.01 0.02 0.02) = 0.002% T HB VAL 80 - QD1 LEU 17 7.34 +/- 1.32 0.568% * 0.1254% (0.06 0.02 0.02) = 0.001% T HB3 PRO 35 - QD1 LEU 17 7.99 +/- 0.88 0.268% * 0.1203% (0.05 0.02 0.02) = 0.000% HG3 GLU- 75 - HG3 LYS+ 117 13.91 +/- 3.04 0.010% * 1.6357% (0.74 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 LEU 90 9.46 +/- 1.57 0.097% * 0.1667% (0.08 0.02 0.02) = 0.000% HB3 ASN 15 - QD1 LEU 90 7.85 +/- 0.98 0.267% * 0.0537% (0.02 0.02 0.02) = 0.000% T HB3 PRO 112 - HG3 LYS+ 117 13.35 +/- 2.09 0.009% * 1.5312% (0.69 0.02 0.02) = 0.000% T HB2 PRO 86 - QD1 LEU 17 8.66 +/- 2.33 0.526% * 0.0220% (0.01 0.02 0.02) = 0.000% HB3 ASN 15 - QD1 LEU 17 7.57 +/- 0.56 0.224% * 0.0387% (0.02 0.02 2.90) = 0.000% T HG2 PRO 112 - HG3 LYS+ 117 14.57 +/- 2.21 0.005% * 1.6049% (0.73 0.02 0.02) = 0.000% HB VAL 80 - QD1 LEU 90 11.61 +/- 2.03 0.030% * 0.1738% (0.08 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 LYS+ 117 16.64 +/- 4.61 0.006% * 0.7795% (0.35 0.02 0.02) = 0.000% HG3 GLU- 10 - QD1 LEU 17 9.83 +/- 1.98 0.107% * 0.0248% (0.01 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 LYS+ 117 16.91 +/- 4.66 0.007% * 0.3569% (0.16 0.02 0.02) = 0.000% HG3 GLU- 107 - HG3 LYS+ 117 22.50 +/- 5.37 0.001% * 1.2612% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 44 - QD1 LEU 17 12.29 +/- 0.65 0.012% * 0.0660% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 LYS+ 117 21.21 +/- 4.46 0.001% * 0.8682% (0.39 0.02 0.02) = 0.000% T HB VAL 80 - HG3 LYS+ 117 23.52 +/- 4.26 0.000% * 1.6503% (0.75 0.02 0.02) = 0.000% HG3 GLU- 75 - QD1 LEU 17 17.40 +/- 0.86 0.001% * 0.1243% (0.06 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 117 25.79 +/- 4.25 0.000% * 0.7733% (0.35 0.02 0.02) = 0.000% HG3 GLU- 54 - HG3 LYS+ 117 28.80 +/- 4.07 0.000% * 1.3784% (0.62 0.02 0.02) = 0.000% HB2 LYS+ 44 - QD1 LEU 90 17.82 +/- 1.49 0.001% * 0.0915% (0.04 0.02 0.02) = 0.000% T HG2 PRO 112 - QD1 LEU 17 18.68 +/- 0.90 0.001% * 0.1219% (0.06 0.02 0.02) = 0.000% T HB3 PRO 112 - QD1 LEU 17 20.27 +/- 0.87 0.001% * 0.1163% (0.05 0.02 0.02) = 0.000% T HB3 PRO 35 - HG3 LYS+ 117 32.36 +/- 4.74 0.000% * 1.5828% (0.72 0.02 0.02) = 0.000% HG3 GLU- 75 - QD1 LEU 90 22.55 +/- 1.98 0.000% * 0.1723% (0.08 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 90 23.51 +/- 1.95 0.000% * 0.1691% (0.08 0.02 0.02) = 0.000% HG3 GLU- 54 - QD1 LEU 17 21.43 +/- 1.13 0.000% * 0.1047% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 17 19.47 +/- 1.08 0.001% * 0.0588% (0.03 0.02 0.02) = 0.000% HG2 GLU- 64 - QD1 LEU 17 19.89 +/- 0.81 0.001% * 0.0592% (0.03 0.02 0.02) = 0.000% HB3 PRO 112 - QD1 LEU 90 24.99 +/- 2.01 0.000% * 0.1613% (0.07 0.02 0.02) = 0.000% HG3 GLU- 64 - QD1 LEU 17 19.60 +/- 0.71 0.001% * 0.0271% (0.01 0.02 0.02) = 0.000% HG2 GLU- 56 - HG3 LYS+ 117 32.53 +/- 4.56 0.000% * 0.3674% (0.17 0.02 0.02) = 0.000% T HB2 PRO 86 - HG3 LYS+ 117 29.10 +/- 3.01 0.000% * 0.2890% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD1 LEU 17 25.74 +/- 2.69 0.000% * 0.1243% (0.06 0.02 0.02) = 0.000% HG3 GLU- 54 - QD1 LEU 90 26.87 +/- 1.54 0.000% * 0.1452% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 90 25.00 +/- 1.65 0.000% * 0.0815% (0.04 0.02 0.02) = 0.000% HG2 GLU- 64 - QD1 LEU 90 25.45 +/- 1.64 0.000% * 0.0821% (0.04 0.02 0.02) = 0.000% HG3 GLU- 56 - HG3 LYS+ 117 32.92 +/- 4.53 0.000% * 0.2546% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD1 LEU 90 30.29 +/- 3.31 0.000% * 0.1723% (0.08 0.02 0.02) = 0.000% HG2 GLU- 56 - QD1 LEU 17 23.21 +/- 2.03 0.000% * 0.0279% (0.01 0.02 0.02) = 0.000% HG3 GLU- 107 - QD1 LEU 17 28.15 +/- 1.93 0.000% * 0.0958% (0.04 0.02 0.02) = 0.000% HG3 GLU- 64 - QD1 LEU 90 25.13 +/- 1.52 0.000% * 0.0376% (0.02 0.02 0.02) = 0.000% HB3 ASN 15 - HG3 LYS+ 117 39.03 +/- 3.63 0.000% * 0.5094% (0.23 0.02 0.02) = 0.000% HG3 GLU- 56 - QD1 LEU 17 23.16 +/- 2.25 0.000% * 0.0193% (0.01 0.02 0.02) = 0.000% HG3 GLU- 107 - QD1 LEU 90 33.35 +/- 2.40 0.000% * 0.1328% (0.06 0.02 0.02) = 0.000% HG2 GLU- 56 - QD1 LEU 90 28.29 +/- 2.41 0.000% * 0.0387% (0.02 0.02 0.02) = 0.000% HG3 GLU- 10 - HG3 LYS+ 117 41.16 +/- 3.57 0.000% * 0.3266% (0.15 0.02 0.02) = 0.000% HG3 GLU- 56 - QD1 LEU 90 28.22 +/- 2.53 0.000% * 0.0268% (0.01 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2699 (1.95, 1.94, 25.25 ppm): 1 diagonal assignment: HG3 PRO 31 - HG3 PRO 31 (0.86) kept Peak 2700 (1.95, 1.77, 25.39 ppm): 22 chemical-shift based assignments, quality = 0.664, support = 3.87, residual support = 30.0: O T HG3 PRO 31 - HG2 PRO 31 1.75 +/- 0.00 99.978% * 92.1941% (0.66 3.87 29.99) = 100.000% kept HG3 PRO 116 - HG3 LYS+ 63 14.10 +/- 5.40 0.015% * 0.5570% (0.77 0.02 0.02) = 0.000% T HB2 PRO 116 - HG3 LYS+ 63 13.83 +/- 5.36 0.004% * 0.2095% (0.29 0.02 0.02) = 0.000% T HB2 GLU- 75 - HG3 LYS+ 63 13.63 +/- 1.96 0.001% * 0.3834% (0.53 0.02 0.02) = 0.000% HB VAL 13 - HG2 PRO 31 13.43 +/- 0.98 0.001% * 0.5271% (0.73 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 LYS+ 63 16.33 +/- 1.51 0.000% * 0.2285% (0.32 0.02 0.02) = 0.000% T HB VAL 73 - HG3 LYS+ 63 18.32 +/- 1.59 0.000% * 0.3160% (0.44 0.02 0.02) = 0.000% HG3 PRO 104 - HG3 LYS+ 63 18.23 +/- 2.30 0.000% * 0.2717% (0.38 0.02 0.02) = 0.000% HB3 GLU- 109 - HG3 LYS+ 63 20.90 +/- 2.52 0.000% * 0.5280% (0.73 0.02 0.02) = 0.000% HB2 GLU- 10 - HG2 PRO 31 17.64 +/- 1.64 0.000% * 0.1996% (0.28 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HG2 PRO 31 21.16 +/- 1.15 0.000% * 0.4613% (0.64 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HG3 LYS+ 63 21.81 +/- 1.11 0.000% * 0.4842% (0.67 0.02 0.02) = 0.000% T HB2 GLU- 75 - HG2 PRO 31 24.57 +/- 1.03 0.000% * 0.3653% (0.51 0.02 0.02) = 0.000% T HG3 PRO 31 - HG3 LYS+ 63 26.24 +/- 1.24 0.000% * 0.5006% (0.70 0.02 0.02) = 0.000% T HB VAL 73 - HG2 PRO 31 24.29 +/- 0.76 0.000% * 0.3011% (0.42 0.02 0.02) = 0.000% HB3 GLU- 109 - HG2 PRO 31 29.26 +/- 2.73 0.000% * 0.5031% (0.70 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 31 25.17 +/- 0.81 0.000% * 0.2177% (0.30 0.02 0.02) = 0.000% HG3 PRO 104 - HG2 PRO 31 28.41 +/- 0.89 0.000% * 0.2589% (0.36 0.02 0.02) = 0.000% HG3 PRO 116 - HG2 PRO 31 33.98 +/- 3.95 0.000% * 0.5306% (0.74 0.02 0.02) = 0.000% HB VAL 13 - HG3 LYS+ 63 34.42 +/- 1.88 0.000% * 0.5533% (0.77 0.02 0.02) = 0.000% T HB2 PRO 116 - HG2 PRO 31 33.56 +/- 4.07 0.000% * 0.1996% (0.28 0.02 0.02) = 0.000% HB2 GLU- 10 - HG3 LYS+ 63 35.74 +/- 2.84 0.000% * 0.2095% (0.29 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.0385, support = 1.27, residual support = 13.8: O HB2 LYS+ 117 - HG2 LYS+ 117 2.55 +/- 0.28 99.216% * 61.2973% (0.04 1.27 13.79) = 99.782% kept HB2 GLN 16 - QD2 LEU 17 6.04 +/- 0.40 0.779% * 17.0215% (0.68 0.02 37.04) = 0.217% HB ILE 48 - QD2 LEU 17 14.95 +/- 0.84 0.003% * 6.5174% (0.26 0.02 0.02) = 0.000% HB3 LEU 23 - QD2 LEU 17 16.47 +/- 0.77 0.002% * 4.3301% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 117 - QD2 LEU 17 25.58 +/- 2.89 0.000% * 3.8661% (0.15 0.02 0.02) = 0.000% HB ILE 48 - HG2 LYS+ 117 24.62 +/- 4.96 0.000% * 1.6294% (0.07 0.02 0.02) = 0.000% HB3 LEU 23 - HG2 LYS+ 117 29.34 +/- 3.28 0.000% * 1.0826% (0.04 0.02 0.02) = 0.000% HB2 GLN 16 - HG2 LYS+ 117 38.56 +/- 4.38 0.000% * 4.2556% (0.17 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2705 (0.73, 3.44, 66.58 ppm): 16 chemical-shift based assignments, quality = 0.583, support = 3.97, residual support = 48.9: O QG1 VAL 40 - HA VAL 40 2.74 +/- 0.37 85.205% * 94.4214% (0.58 3.97 48.91) = 99.945% kept QG2 ILE 48 - HA VAL 62 4.84 +/- 1.08 6.984% * 0.4642% (0.57 0.02 16.15) = 0.040% QG1 VAL 40 - HA VAL 62 7.70 +/- 1.41 0.732% * 0.6968% (0.85 0.02 0.02) = 0.006% HG3 LYS+ 44 - HA VAL 40 5.70 +/- 1.53 5.124% * 0.0736% (0.09 0.02 11.17) = 0.005% HG3 LYS+ 44 - HA VAL 62 6.08 +/- 1.16 1.702% * 0.1078% (0.13 0.02 0.02) = 0.002% HG3 LYS+ 66 - HA VAL 62 9.35 +/- 0.94 0.102% * 0.5833% (0.71 0.02 0.02) = 0.001% QD1 ILE 68 - HA VAL 62 11.58 +/- 0.81 0.020% * 0.6984% (0.86 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 40 10.12 +/- 0.54 0.042% * 0.3170% (0.39 0.02 0.02) = 0.000% QD1 ILE 68 - HA VAL 40 11.60 +/- 0.83 0.019% * 0.4769% (0.58 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 62 11.66 +/- 0.83 0.021% * 0.3658% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA VAL 40 12.31 +/- 0.95 0.015% * 0.3984% (0.49 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 40 12.92 +/- 1.33 0.014% * 0.3463% (0.42 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 62 15.51 +/- 0.99 0.004% * 0.5071% (0.62 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 40 12.54 +/- 0.48 0.011% * 0.1189% (0.15 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 40 15.27 +/- 0.50 0.004% * 0.2498% (0.31 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 62 16.38 +/- 0.92 0.002% * 0.1741% (0.21 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2706 (0.69, 1.77, 25.28 ppm): 16 chemical-shift based assignments, quality = 0.764, support = 1.68, residual support = 2.74: QG2 VAL 94 - HG2 PRO 31 2.47 +/- 0.47 95.457% * 86.7002% (0.76 1.68 2.74) = 99.962% kept QG1 VAL 62 - HG3 LYS+ 63 4.59 +/- 0.75 4.008% * 0.6706% (0.50 0.02 26.46) = 0.032% QD1 ILE 19 - HG2 PRO 31 7.98 +/- 0.49 0.158% * 1.0244% (0.76 0.02 0.02) = 0.002% QG2 ILE 48 - HG3 LYS+ 63 8.36 +/- 1.02 0.103% * 1.0349% (0.77 0.02 0.02) = 0.001% QG2 THR 96 - HG2 PRO 31 7.50 +/- 0.87 0.193% * 0.4634% (0.34 0.02 0.02) = 0.001% HG12 ILE 19 - HG2 PRO 31 9.31 +/- 0.58 0.067% * 1.0313% (0.76 0.02 0.02) = 0.001% QG2 ILE 101 - HG3 LYS+ 63 14.83 +/- 1.09 0.003% * 0.8719% (0.64 0.02 0.02) = 0.000% QG2 ILE 68 - HG2 PRO 31 15.64 +/- 0.49 0.002% * 1.0336% (0.76 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 PRO 31 16.03 +/- 0.56 0.002% * 1.0319% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HG3 LYS+ 63 17.33 +/- 1.02 0.002% * 1.0275% (0.76 0.02 0.02) = 0.000% QG2 ILE 68 - HG3 LYS+ 63 17.45 +/- 0.96 0.002% * 1.0366% (0.77 0.02 0.02) = 0.000% QG2 ILE 101 - HG2 PRO 31 16.43 +/- 0.62 0.002% * 0.8694% (0.64 0.02 0.02) = 0.000% QG1 VAL 62 - HG2 PRO 31 18.36 +/- 1.23 0.001% * 0.6686% (0.49 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 63 20.95 +/- 1.70 0.001% * 1.0343% (0.76 0.02 0.02) = 0.000% QG2 VAL 94 - HG3 LYS+ 63 22.43 +/- 1.06 0.000% * 1.0366% (0.77 0.02 0.02) = 0.000% QG2 THR 96 - HG3 LYS+ 63 21.53 +/- 1.11 0.000% * 0.4648% (0.34 0.02 0.02) = 0.000% Distance limit 5.22 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 = 0.273, support = 5.1, residual support = 25.4: HN PHE 21 - HG3 LYS+ 20 3.13 +/- 0.93 82.258% * 95.2154% (0.27 5.11 25.48) = 99.774% kept HN MET 97 - HG3 LYS+ 20 5.75 +/- 1.08 8.924% * 1.3144% (0.97 0.02 1.80) = 0.149% HN ARG+ 22 - HG3 LYS+ 20 5.45 +/- 0.94 4.895% * 0.6012% (0.44 0.02 0.02) = 0.037% HN ILE 19 - HG3 LYS+ 20 6.91 +/- 0.43 1.539% * 1.2026% (0.88 0.02 24.55) = 0.024% HN THR 96 - HG3 LYS+ 20 7.43 +/- 1.19 2.340% * 0.5033% (0.37 0.02 0.75) = 0.015% HN LEU 17 - HG3 LYS+ 20 12.93 +/- 0.58 0.044% * 1.1632% (0.85 0.02 0.02) = 0.001% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 2709 (8.83, 1.46, 25.03 ppm): 6 chemical-shift based assignments, quality = 0.932, support = 5.31, residual support = 44.6: HN LYS+ 60 - HG3 LYS+ 60 2.47 +/- 0.39 99.960% * 99.0202% (0.93 5.31 44.64) = 100.000% kept HN ASN 57 - HG3 LYS+ 60 9.85 +/- 0.48 0.036% * 0.2878% (0.72 0.02 0.02) = 0.000% HN LYS+ 60 - HG3 LYS+ 113 16.81 +/- 2.94 0.003% * 0.1380% (0.34 0.02 0.02) = 0.000% HN LYS+ 32 - HG3 LYS+ 60 18.90 +/- 1.10 0.001% * 0.3267% (0.82 0.02 0.02) = 0.000% HN ASN 57 - HG3 LYS+ 113 24.32 +/- 2.99 0.000% * 0.1064% (0.27 0.02 0.02) = 0.000% HN LYS+ 32 - HG3 LYS+ 113 29.25 +/- 2.40 0.000% * 0.1208% (0.30 0.02 0.02) = 0.000% Distance limit 5.35 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 = 0.44, support = 0.631, residual support = 0.628: HN GLY 114 - HG3 LYS+ 113 4.31 +/- 0.77 91.510% * 73.5976% (0.44 0.63 0.63) = 99.764% kept HN ASN 76 - HG3 LYS+ 113 11.38 +/- 2.48 3.728% * 2.3744% (0.45 0.02 0.02) = 0.131% HN GLU- 50 - HG3 LYS+ 60 9.88 +/- 0.55 1.061% * 3.0453% (0.58 0.02 0.02) = 0.048% HN VAL 99 - HG3 LYS+ 60 11.64 +/- 1.28 0.375% * 4.1937% (0.79 0.02 0.02) = 0.023% HN GLU- 109 - HG3 LYS+ 113 10.01 +/- 2.11 2.994% * 0.3664% (0.07 0.02 0.02) = 0.016% HN ASN 76 - HG3 LYS+ 60 14.17 +/- 1.38 0.125% * 5.0208% (0.95 0.02 0.02) = 0.009% HN GLY 114 - HG3 LYS+ 60 15.10 +/- 2.33 0.092% * 4.9214% (0.93 0.02 0.02) = 0.007% HN GLU- 109 - HG3 LYS+ 60 15.02 +/- 1.25 0.087% * 0.7747% (0.15 0.02 0.02) = 0.001% HN VAL 99 - HG3 LYS+ 113 18.72 +/- 1.78 0.019% * 1.9832% (0.38 0.02 0.02) = 0.001% HN GLU- 50 - HG3 LYS+ 113 23.76 +/- 2.99 0.006% * 1.4401% (0.27 0.02 0.02) = 0.000% HN ALA 91 - HG3 LYS+ 60 26.96 +/- 1.32 0.002% * 1.5497% (0.29 0.02 0.02) = 0.000% HN ALA 91 - HG3 LYS+ 113 33.18 +/- 2.00 0.001% * 0.7328% (0.14 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2712 (4.79, 0.90, 24.99 ppm): 12 chemical-shift based assignments, quality = 0.113, support = 0.0102, residual support = 1.48: HA ASN 15 - QD1 LEU 17 7.03 +/- 0.66 28.994% * 9.9950% (0.22 0.02 2.90) = 50.815% kept HB THR 39 - QG2 VAL 40 6.23 +/- 0.60 55.249% * 3.0791% (0.07 0.02 1.72) = 29.830% HA ASN 15 - QD1 LEU 90 8.34 +/- 1.08 11.923% * 7.2148% (0.16 0.02 0.02) = 15.083% HA LEU 23 - QG2 VAL 40 12.28 +/- 0.68 1.104% * 9.9540% (0.22 0.02 0.02) = 1.927% HA ASN 15 - QG2 VAL 40 14.01 +/- 0.83 0.486% * 15.7678% (0.35 0.02 0.02) = 1.344% HB THR 39 - QD1 LEU 17 11.40 +/- 0.56 1.604% * 1.9518% (0.04 0.02 0.02) = 0.549% HA LEU 23 - QD1 LEU 17 15.61 +/- 0.91 0.236% * 6.3097% (0.14 0.02 0.02) = 0.261% HB THR 39 - HG3 LYS+ 117 21.95 +/- 4.80 0.092% * 4.2512% (0.09 0.02 0.02) = 0.069% HB THR 39 - QD1 LEU 90 15.78 +/- 1.49 0.258% * 1.4089% (0.03 0.02 0.02) = 0.064% HA LEU 23 - QD1 LEU 90 20.71 +/- 1.30 0.045% * 4.5546% (0.10 0.02 0.02) = 0.036% HA LEU 23 - HG3 LYS+ 117 28.55 +/- 2.81 0.007% * 13.7431% (0.31 0.02 0.02) = 0.018% HA ASN 15 - HG3 LYS+ 117 37.71 +/- 3.73 0.002% * 21.7700% (0.49 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 20 structures by 1.53 A, eliminated. Peak unassigned. Peak 2713 (4.52, 1.41, 25.08 ppm): 4 chemical-shift based assignments, quality = 0.338, support = 0.0157, residual support = 0.0157: HA ALA 103 - HG3 LYS+ 113 16.10 +/- 3.40 68.614% * 33.0718% (0.43 0.02 0.02) = 78.491% kept HB THR 79 - HG3 LYS+ 113 20.28 +/- 2.96 23.354% * 14.7614% (0.19 0.02 0.02) = 11.924% HB THR 46 - HG3 LYS+ 113 23.73 +/- 2.68 6.671% * 38.8101% (0.51 0.02 0.02) = 8.956% HA LEU 17 - HG3 LYS+ 113 31.19 +/- 2.14 1.361% * 13.3567% (0.17 0.02 0.02) = 0.629% Distance limit 5.41 A violated in 20 structures by 10.69 A, eliminated. Peak unassigned. Peak 2714 (4.50, 1.28, 25.06 ppm): 12 chemical-shift based assignments, quality = 0.142, support = 3.62, residual support = 38.3: O HA LYS+ 32 - HG2 LYS+ 32 2.95 +/- 0.33 98.439% * 91.2701% (0.14 3.62 38.33) = 99.985% kept HB THR 79 - HG2 LYS+ 81 7.02 +/- 0.92 1.204% * 0.8395% (0.24 0.02 7.85) = 0.011% HB THR 46 - HG2 LYS+ 32 8.61 +/- 1.11 0.312% * 1.0573% (0.30 0.02 0.02) = 0.004% HA SER 77 - HG2 LYS+ 81 13.27 +/- 0.66 0.016% * 0.6737% (0.19 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 81 22.53 +/- 8.36 0.022% * 0.1473% (0.04 0.02 0.02) = 0.000% HB THR 79 - HG2 LYS+ 32 20.41 +/- 1.00 0.001% * 1.6308% (0.46 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 81 20.18 +/- 2.59 0.002% * 0.6737% (0.19 0.02 0.02) = 0.000% HA SER 77 - HG2 LYS+ 32 21.75 +/- 1.61 0.001% * 1.3087% (0.37 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 81 20.14 +/- 1.84 0.001% * 0.5443% (0.15 0.02 0.02) = 0.000% HA LYS+ 32 - HG2 LYS+ 81 20.21 +/- 1.89 0.001% * 0.2597% (0.07 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 32 31.96 +/- 2.11 0.000% * 1.3087% (0.37 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 32 36.44 +/- 5.11 0.000% * 0.2862% (0.08 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 2715 (4.35, 1.44, 25.03 ppm): 12 chemical-shift based assignments, quality = 0.299, support = 4.53, residual support = 44.6: O HA LYS+ 60 - HG3 LYS+ 60 3.41 +/- 0.21 98.837% * 93.5928% (0.30 4.53 44.64) = 99.991% kept HB THR 61 - HG3 LYS+ 60 7.48 +/- 0.42 1.034% * 0.6910% (0.50 0.02 18.83) = 0.008% HA TRP 51 - HG3 LYS+ 60 11.91 +/- 0.42 0.058% * 0.4510% (0.33 0.02 0.02) = 0.000% HA2 GLY 26 - HG3 LYS+ 60 13.76 +/- 1.67 0.032% * 0.8055% (0.58 0.02 0.02) = 0.000% HA LYS+ 60 - HG3 LYS+ 113 15.62 +/- 3.06 0.022% * 0.5422% (0.39 0.02 0.02) = 0.000% HB THR 61 - HG3 LYS+ 113 18.34 +/- 3.21 0.007% * 0.9060% (0.65 0.02 0.02) = 0.000% HA SER 27 - HG3 LYS+ 60 17.45 +/- 1.25 0.007% * 0.2797% (0.20 0.02 0.02) = 0.000% HA2 GLY 26 - HG3 LYS+ 113 25.49 +/- 2.37 0.001% * 1.0562% (0.76 0.02 0.02) = 0.000% T HA ALA 37 - HG3 LYS+ 60 22.59 +/- 1.45 0.001% * 0.3105% (0.22 0.02 0.02) = 0.000% HA TRP 51 - HG3 LYS+ 113 25.93 +/- 2.71 0.001% * 0.5913% (0.43 0.02 0.02) = 0.000% T HA ALA 37 - HG3 LYS+ 113 26.88 +/- 2.80 0.001% * 0.4071% (0.29 0.02 0.02) = 0.000% HA SER 27 - HG3 LYS+ 113 28.73 +/- 2.19 0.000% * 0.3667% (0.26 0.02 0.02) = 0.000% Distance limit 4.69 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 = 0.0784, support = 0.0196, residual support = 0.0196: HA ALA 37 - HG3 LYS+ 81 6.65 +/- 2.06 96.202% * 11.4608% (0.08 0.02 0.02) = 98.056% kept T HA SER 88 - HG3 LYS+ 81 14.56 +/- 2.83 3.120% * 4.5068% (0.03 0.02 0.02) = 1.251% HB THR 61 - HG3 LYS+ 81 23.12 +/- 1.19 0.140% * 18.6868% (0.13 0.02 0.02) = 0.233% HA ALA 91 - HG3 LYS+ 81 19.58 +/- 2.01 0.319% * 6.2480% (0.04 0.02 0.02) = 0.177% HA LYS+ 60 - HG3 LYS+ 81 24.94 +/- 1.89 0.098% * 13.9052% (0.10 0.02 0.02) = 0.121% HA TRP 51 - HG3 LYS+ 81 25.50 +/- 1.41 0.068% * 14.6996% (0.10 0.02 0.02) = 0.089% HA2 GLY 26 - HG3 LYS+ 81 29.77 +/- 1.60 0.029% * 19.8424% (0.14 0.02 0.02) = 0.051% T HA SER 27 - HG3 LYS+ 81 30.59 +/- 1.64 0.024% * 10.6504% (0.07 0.02 0.02) = 0.023% Distance limit 4.77 A violated in 16 structures by 2.06 A, eliminated. Peak unassigned. Peak 2717 (4.30, 0.91, 25.09 ppm): 42 chemical-shift based assignments, quality = 0.467, support = 1.39, residual support = 3.33: HA ASP- 36 - QD1 LEU 17 4.42 +/- 0.88 28.796% * 76.6069% (0.47 1.41 3.39) = 98.348% kept HA LEU 90 - QD1 LEU 17 3.71 +/- 0.76 48.013% * 0.6149% (0.27 0.02 0.02) = 1.316% HA VAL 94 - QD1 LEU 17 4.72 +/- 1.07 19.022% * 0.3352% (0.15 0.02 0.17) = 0.284% HA ALA 93 - QD1 LEU 17 7.28 +/- 0.90 0.898% * 0.5714% (0.25 0.02 0.02) = 0.023% HA SER 85 - QD1 LEU 17 8.14 +/- 1.09 0.574% * 0.3020% (0.13 0.02 0.02) = 0.008% HA VAL 65 - QG2 VAL 40 6.98 +/- 1.17 1.399% * 0.0819% (0.04 0.02 0.02) = 0.005% HA ASP- 36 - QG2 VAL 40 8.95 +/- 1.00 0.254% * 0.3671% (0.16 0.02 0.02) = 0.004% HA THR 106 - HG3 LYS+ 117 21.34 +/- 4.54 0.024% * 1.5792% (0.69 0.02 0.02) = 0.002% HA SER 85 - QG2 VAL 40 8.40 +/- 0.95 0.337% * 0.1023% (0.04 0.02 0.02) = 0.002% HA ARG+ 84 - QD1 LEU 17 10.23 +/- 1.16 0.102% * 0.3020% (0.13 0.02 0.02) = 0.001% HA CYS 121 - HG3 LYS+ 117 13.90 +/- 1.24 0.015% * 1.6327% (0.72 0.02 0.02) = 0.001% HB3 CYS 121 - HG3 LYS+ 117 14.07 +/- 1.69 0.016% * 1.3913% (0.61 0.02 0.02) = 0.001% HA ARG+ 84 - QG2 VAL 40 9.14 +/- 0.87 0.192% * 0.1023% (0.04 0.02 0.02) = 0.001% HA ILE 29 - QD1 LEU 17 13.34 +/- 1.08 0.021% * 0.7887% (0.35 0.02 0.02) = 0.001% HA VAL 122 - HG3 LYS+ 117 14.79 +/- 2.71 0.018% * 0.8862% (0.39 0.02 0.02) = 0.001% HA CYS 121 - QG2 VAL 40 12.02 +/- 1.26 0.042% * 0.3299% (0.14 0.02 0.02) = 0.001% HB3 CYS 121 - QG2 VAL 40 12.73 +/- 1.73 0.039% * 0.2811% (0.12 0.02 0.02) = 0.000% HA VAL 94 - QG2 VAL 40 10.72 +/- 0.90 0.076% * 0.1135% (0.05 0.02 0.02) = 0.000% HA ILE 29 - QG2 VAL 40 12.62 +/- 1.21 0.027% * 0.2671% (0.12 0.02 0.02) = 0.000% HA LEU 90 - QG2 VAL 40 12.81 +/- 0.82 0.023% * 0.2083% (0.09 0.02 0.02) = 0.000% HD3 PRO 59 - QG2 VAL 40 11.88 +/- 1.18 0.041% * 0.1023% (0.04 0.02 0.02) = 0.000% HA VAL 122 - QG2 VAL 40 13.27 +/- 1.06 0.020% * 0.1791% (0.08 0.02 0.02) = 0.000% HA VAL 65 - HG3 LYS+ 117 17.67 +/- 3.92 0.007% * 0.4053% (0.18 0.02 0.02) = 0.000% HA ALA 93 - QG2 VAL 40 14.30 +/- 0.90 0.013% * 0.1936% (0.08 0.02 0.02) = 0.000% HA CYS 121 - QD1 LEU 17 18.83 +/- 0.97 0.002% * 0.9740% (0.43 0.02 0.02) = 0.000% HB3 CYS 121 - QD1 LEU 17 19.37 +/- 0.89 0.002% * 0.8300% (0.36 0.02 0.02) = 0.000% HA VAL 65 - QD1 LEU 17 15.86 +/- 0.90 0.007% * 0.2418% (0.11 0.02 0.02) = 0.000% HA VAL 122 - QD1 LEU 17 19.84 +/- 1.47 0.002% * 0.5287% (0.23 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 40 14.89 +/- 0.72 0.010% * 0.1023% (0.04 0.02 0.02) = 0.000% HD3 PRO 59 - QD1 LEU 17 18.78 +/- 1.43 0.003% * 0.3020% (0.13 0.02 0.02) = 0.000% HA PRO 52 - QD1 LEU 17 18.89 +/- 1.07 0.003% * 0.3020% (0.13 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 40 20.25 +/- 1.47 0.002% * 0.3191% (0.14 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 117 23.15 +/- 3.64 0.001% * 0.5062% (0.22 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 LYS+ 117 24.10 +/- 3.88 0.001% * 0.5062% (0.22 0.02 0.02) = 0.000% HA ASP- 36 - HG3 LYS+ 117 29.59 +/- 4.22 0.000% * 1.8165% (0.80 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 117 25.23 +/- 3.36 0.000% * 0.5062% (0.22 0.02 0.02) = 0.000% HA THR 106 - QD1 LEU 17 28.07 +/- 0.82 0.000% * 0.9421% (0.41 0.02 0.02) = 0.000% HA ILE 29 - HG3 LYS+ 117 33.28 +/- 3.83 0.000% * 1.3220% (0.58 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 117 31.70 +/- 4.19 0.000% * 0.5062% (0.22 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 117 34.96 +/- 3.64 0.000% * 1.0307% (0.45 0.02 0.02) = 0.000% HA VAL 94 - HG3 LYS+ 117 33.32 +/- 3.43 0.000% * 0.5619% (0.25 0.02 0.02) = 0.000% HA ALA 93 - HG3 LYS+ 117 37.31 +/- 3.32 0.000% * 0.9578% (0.42 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 11 structures by 0.19 A, eliminated. Peak unassigned. Peak 2718 (4.27, 1.43, 25.01 ppm): 46 chemical-shift based assignments, quality = 0.418, support = 2.06, residual support = 11.0: HD3 PRO 59 - HG3 LYS+ 60 3.71 +/- 0.72 61.868% * 67.8026% (0.42 2.07 11.07) = 99.506% kept HA PRO 59 - HG3 LYS+ 60 4.43 +/- 0.36 22.609% * 0.3106% (0.20 0.02 11.07) = 0.167% HA ASN 119 - HG3 LYS+ 113 10.30 +/- 3.45 4.550% * 1.1851% (0.76 0.02 0.02) = 0.128% HA VAL 65 - HG3 LYS+ 60 5.99 +/- 1.05 5.126% * 0.6975% (0.45 0.02 0.02) = 0.085% HA ASN 76 - HG3 LYS+ 113 10.74 +/- 2.66 1.277% * 1.1261% (0.72 0.02 0.02) = 0.034% HA VAL 122 - HG3 LYS+ 113 9.26 +/- 2.25 0.693% * 1.0032% (0.64 0.02 0.02) = 0.016% HA GLU- 64 - HG3 LYS+ 60 7.85 +/- 0.64 0.703% * 0.7489% (0.48 0.02 0.67) = 0.012% HA GLU- 75 - HG3 LYS+ 113 10.32 +/- 2.24 0.340% * 1.5200% (0.98 0.02 0.02) = 0.012% HA GLU- 64 - HG3 LYS+ 113 11.39 +/- 3.15 0.263% * 1.5370% (0.99 0.02 0.02) = 0.010% HB3 CYS 121 - HG3 LYS+ 113 9.63 +/- 1.75 0.570% * 0.5820% (0.37 0.02 0.02) = 0.008% HA CYS 121 - HG3 LYS+ 113 9.29 +/- 1.79 0.532% * 0.3867% (0.25 0.02 0.02) = 0.005% HA GLU- 107 - HG3 LYS+ 113 12.46 +/- 2.83 0.161% * 1.1851% (0.76 0.02 0.02) = 0.005% HA THR 106 - HG3 LYS+ 113 12.96 +/- 3.33 0.255% * 0.4312% (0.28 0.02 0.02) = 0.003% HA LYS+ 108 - HG3 LYS+ 113 10.35 +/- 2.32 0.315% * 0.3069% (0.20 0.02 0.02) = 0.002% HA VAL 65 - HG3 LYS+ 113 13.16 +/- 2.70 0.047% * 1.4315% (0.92 0.02 0.02) = 0.002% HA GLU- 75 - HG3 LYS+ 60 11.72 +/- 1.30 0.073% * 0.7406% (0.48 0.02 0.02) = 0.001% HB3 SER 49 - HG3 LYS+ 60 9.31 +/- 0.79 0.277% * 0.1682% (0.11 0.02 0.02) = 0.001% HA PRO 52 - HG3 LYS+ 60 11.86 +/- 1.02 0.049% * 0.6554% (0.42 0.02 0.02) = 0.001% HA GLU- 56 - HG3 LYS+ 60 12.15 +/- 0.53 0.045% * 0.6050% (0.39 0.02 0.02) = 0.001% HA GLU- 54 - HG3 LYS+ 60 10.69 +/- 1.51 0.128% * 0.1495% (0.10 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 LYS+ 113 18.41 +/- 2.79 0.005% * 1.3452% (0.86 0.02 0.02) = 0.000% HA ASN 76 - HG3 LYS+ 60 15.54 +/- 1.29 0.012% * 0.5486% (0.35 0.02 0.02) = 0.000% HA GLU- 107 - HG3 LYS+ 60 15.95 +/- 1.41 0.012% * 0.5774% (0.37 0.02 0.02) = 0.000% HA PRO 59 - HG3 LYS+ 113 17.81 +/- 2.89 0.009% * 0.6375% (0.41 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 60 14.04 +/- 1.34 0.022% * 0.2101% (0.13 0.02 0.02) = 0.000% HA ASN 119 - HG3 LYS+ 60 18.99 +/- 2.94 0.006% * 0.5774% (0.37 0.02 0.02) = 0.000% HA VAL 122 - HG3 LYS+ 60 17.78 +/- 1.77 0.006% * 0.4888% (0.31 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 LYS+ 60 14.84 +/- 1.91 0.021% * 0.1495% (0.10 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 113 20.89 +/- 1.71 0.002% * 1.3452% (0.86 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 113 22.30 +/- 1.81 0.001% * 1.3452% (0.86 0.02 0.02) = 0.000% HA CYS 121 - HG3 LYS+ 60 16.86 +/- 1.96 0.008% * 0.1884% (0.12 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 60 20.70 +/- 1.93 0.002% * 0.6554% (0.42 0.02 0.02) = 0.000% HB3 CYS 121 - HG3 LYS+ 60 18.13 +/- 2.20 0.005% * 0.2836% (0.18 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 60 21.54 +/- 1.66 0.002% * 0.6554% (0.42 0.02 0.02) = 0.000% HA VAL 94 - HG3 LYS+ 60 21.56 +/- 1.22 0.002% * 0.6311% (0.40 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 113 26.41 +/- 3.00 0.000% * 1.3452% (0.86 0.02 0.02) = 0.000% HA GLU- 56 - HG3 LYS+ 113 26.64 +/- 3.02 0.000% * 1.2417% (0.80 0.02 0.02) = 0.000% HB3 SER 49 - HG3 LYS+ 113 23.37 +/- 3.18 0.001% * 0.3452% (0.22 0.02 0.02) = 0.000% HA VAL 94 - HG3 LYS+ 113 29.49 +/- 1.98 0.000% * 1.2953% (0.83 0.02 0.02) = 0.000% HA GLU- 54 - HG3 LYS+ 113 24.16 +/- 2.89 0.001% * 0.3069% (0.20 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 60 26.50 +/- 1.66 0.000% * 0.4278% (0.27 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 113 32.41 +/- 2.19 0.000% * 0.8780% (0.56 0.02 0.02) = 0.000% HA ALA 11 - HG3 LYS+ 60 32.37 +/- 1.77 0.000% * 0.4888% (0.31 0.02 0.02) = 0.000% HA ALA 11 - HG3 LYS+ 113 39.44 +/- 2.38 0.000% * 1.0032% (0.64 0.02 0.02) = 0.000% HA GLU- 10 - HG3 LYS+ 60 32.58 +/- 1.40 0.000% * 0.1495% (0.10 0.02 0.02) = 0.000% HA GLU- 10 - HG3 LYS+ 113 39.21 +/- 2.43 0.000% * 0.3069% (0.20 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 3 structures by 0.05 A, kept. Peak 2719 (3.44, 3.44, 66.51 ppm): 2 diagonal assignments: HA VAL 62 - HA VAL 62 (0.95) kept HA VAL 40 - HA VAL 40 (0.28) Peak 2720 (3.45, 0.89, 25.09 ppm): 24 chemical-shift based assignments, quality = 0.172, support = 3.97, residual support = 48.9: O HA VAL 40 - QG2 VAL 40 2.21 +/- 0.14 97.794% * 85.0334% (0.17 3.97 48.91) = 99.989% kept T HA VAL 80 - QG2 VAL 40 4.56 +/- 0.71 1.963% * 0.4277% (0.17 0.02 0.02) = 0.010% HA VAL 62 - QG2 VAL 40 7.39 +/- 0.77 0.099% * 0.3112% (0.13 0.02 0.02) = 0.000% T HA VAL 80 - QD1 LEU 17 8.26 +/- 1.18 0.064% * 0.3596% (0.14 0.02 0.02) = 0.000% T HA VAL 40 - QD1 LEU 17 8.70 +/- 0.54 0.030% * 0.3604% (0.14 0.02 0.02) = 0.000% T HA ILE 48 - QG2 VAL 40 9.24 +/- 0.68 0.023% * 0.1609% (0.06 0.02 0.02) = 0.000% HD3 PRO 31 - QD1 LEU 17 10.39 +/- 1.08 0.011% * 0.3010% (0.12 0.02 0.02) = 0.000% HA VAL 80 - QD1 LEU 90 12.72 +/- 1.81 0.004% * 0.6951% (0.28 0.02 0.02) = 0.000% HA VAL 40 - QD1 LEU 90 14.05 +/- 1.46 0.002% * 0.6966% (0.28 0.02 0.02) = 0.000% HD3 PRO 31 - QD1 LEU 90 13.96 +/- 1.04 0.002% * 0.5818% (0.23 0.02 0.02) = 0.000% HA1 GLY 71 - QG2 VAL 40 12.76 +/- 0.92 0.003% * 0.2944% (0.12 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 40 13.30 +/- 0.92 0.002% * 0.3580% (0.14 0.02 0.02) = 0.000% HA VAL 62 - HG3 LYS+ 117 19.04 +/- 4.90 0.001% * 1.3402% (0.54 0.02 0.02) = 0.000% T HA VAL 80 - HG3 LYS+ 117 21.82 +/- 4.04 0.000% * 1.8416% (0.74 0.02 0.02) = 0.000% HA VAL 40 - HG3 LYS+ 117 22.79 +/- 4.31 0.000% * 1.8457% (0.74 0.02 0.02) = 0.000% T HA VAL 62 - QD1 LEU 17 15.94 +/- 0.64 0.001% * 0.2617% (0.11 0.02 0.02) = 0.000% HA1 GLY 71 - QD1 LEU 17 16.25 +/- 0.91 0.001% * 0.2475% (0.10 0.02 0.02) = 0.000% T HA ILE 48 - HG3 LYS+ 117 22.86 +/- 4.51 0.000% * 0.6927% (0.28 0.02 0.02) = 0.000% HA1 GLY 71 - HG3 LYS+ 117 23.86 +/- 2.44 0.000% * 1.2678% (0.51 0.02 0.02) = 0.000% HA1 GLY 71 - QD1 LEU 90 20.52 +/- 1.72 0.000% * 0.4785% (0.19 0.02 0.02) = 0.000% T HA ILE 48 - QD1 LEU 17 16.58 +/- 0.69 0.001% * 0.1353% (0.05 0.02 0.02) = 0.000% HA VAL 62 - QD1 LEU 90 21.35 +/- 1.52 0.000% * 0.5058% (0.20 0.02 0.02) = 0.000% HA ILE 48 - QD1 LEU 90 22.21 +/- 1.56 0.000% * 0.2614% (0.11 0.02 0.02) = 0.000% HD3 PRO 31 - HG3 LYS+ 117 36.09 +/- 3.47 0.000% * 1.5416% (0.62 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2721 (2.96, 1.42, 25.07 ppm): 8 chemical-shift based assignments, quality = 0.192, support = 0.999, residual support = 0.943: O HE3 LYS+ 113 - HG3 LYS+ 113 3.15 +/- 0.56 96.066% * 87.7427% (0.19 1.00 0.94) = 99.949% kept HA1 GLY 58 - HG3 LYS+ 60 5.71 +/- 0.51 3.765% * 1.0883% (0.12 0.02 0.02) = 0.049% HE2 LYS+ 117 - HG3 LYS+ 113 14.77 +/- 2.55 0.077% * 1.5668% (0.17 0.02 0.02) = 0.001% HB2 PHE 21 - HG3 LYS+ 60 11.56 +/- 1.16 0.069% * 1.0130% (0.11 0.02 0.02) = 0.001% HE3 LYS+ 113 - HG3 LYS+ 60 15.42 +/- 3.37 0.018% * 0.4801% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 113 20.34 +/- 2.95 0.002% * 3.9778% (0.44 0.02 0.02) = 0.000% HB2 PHE 21 - HG3 LYS+ 113 22.67 +/- 2.18 0.001% * 3.7027% (0.41 0.02 0.02) = 0.000% HE2 LYS+ 117 - HG3 LYS+ 60 22.74 +/- 3.94 0.002% * 0.4287% (0.05 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 2722 (2.92, 1.34, 25.00 ppm): 6 chemical-shift based assignments, quality = 0.131, support = 2.53, residual support = 63.8: O HE3 LYS+ 81 - HG3 LYS+ 81 2.83 +/- 0.47 99.995% * 93.9506% (0.13 2.53 63.82) = 100.000% kept HB2 CYS 121 - HG3 LYS+ 81 18.06 +/- 2.16 0.002% * 1.5956% (0.28 0.02 0.02) = 0.000% T HB2 HIS+ 98 - HG3 LYS+ 81 19.91 +/- 1.57 0.001% * 1.1357% (0.20 0.02 0.02) = 0.000% T HE3 LYS+ 60 - HG3 LYS+ 81 23.60 +/- 3.00 0.001% * 1.6497% (0.29 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 81 27.16 +/- 1.25 0.000% * 1.0478% (0.18 0.02 0.02) = 0.000% HB3 ASN 57 - HG3 LYS+ 81 30.50 +/- 1.63 0.000% * 0.6205% (0.11 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2723 (2.90, 1.29, 24.93 ppm): 12 chemical-shift based assignments, quality = 0.546, support = 2.69, residual support = 63.8: O HE3 LYS+ 81 - HG2 LYS+ 81 2.63 +/- 0.46 99.989% * 93.9742% (0.55 2.69 63.82) = 100.000% kept HB3 ASN 57 - HG2 LYS+ 32 19.81 +/- 2.20 0.002% * 0.7661% (0.60 0.02 0.02) = 0.000% HB2 CYS 121 - HG2 LYS+ 81 17.81 +/- 1.99 0.003% * 0.3964% (0.31 0.02 0.02) = 0.000% HB2 HIS+ 98 - HG2 LYS+ 32 18.62 +/- 0.63 0.001% * 0.6886% (0.54 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 LYS+ 32 17.69 +/- 1.60 0.002% * 0.5174% (0.40 0.02 0.02) = 0.000% HB2 HIS+ 98 - HG2 LYS+ 81 19.15 +/- 1.40 0.001% * 0.6279% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 81 - HG2 LYS+ 32 22.87 +/- 2.57 0.000% * 0.7661% (0.60 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG2 LYS+ 32 20.10 +/- 2.85 0.001% * 0.3442% (0.27 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG2 LYS+ 81 23.46 +/- 2.73 0.000% * 0.3139% (0.25 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 LYS+ 81 26.99 +/- 1.25 0.000% * 0.4718% (0.37 0.02 0.02) = 0.000% HB3 ASN 57 - HG2 LYS+ 81 30.41 +/- 1.79 0.000% * 0.6986% (0.55 0.02 0.02) = 0.000% HB2 CYS 121 - HG2 LYS+ 32 28.47 +/- 1.59 0.000% * 0.4347% (0.34 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 2727 (2.06, 3.43, 66.46 ppm): 30 chemical-shift based assignments, quality = 0.849, support = 2.31, residual support = 39.7: O HB VAL 62 - HA VAL 62 2.59 +/- 0.29 97.702% * 93.2562% (0.85 2.31 39.73) = 99.992% kept HG3 GLU- 64 - HA VAL 62 5.54 +/- 0.55 1.322% * 0.3857% (0.41 0.02 6.06) = 0.006% HB2 GLU- 45 - HA VAL 62 7.78 +/- 0.78 0.175% * 0.6006% (0.63 0.02 16.57) = 0.001% HG2 GLU- 64 - HA VAL 62 6.50 +/- 0.53 0.465% * 0.1258% (0.13 0.02 6.06) = 0.001% HB2 GLU- 45 - HA VAL 40 7.60 +/- 0.40 0.179% * 0.1496% (0.16 0.02 0.02) = 0.000% HB VAL 62 - HA VAL 40 9.32 +/- 1.13 0.060% * 0.2011% (0.21 0.02 0.02) = 0.000% HB3 GLU- 75 - HA VAL 62 12.06 +/- 0.76 0.013% * 0.7416% (0.78 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 62 10.66 +/- 1.01 0.026% * 0.1393% (0.15 0.02 0.02) = 0.000% HB ILE 101 - HA VAL 62 14.80 +/- 1.22 0.005% * 0.7303% (0.77 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 62 14.81 +/- 0.77 0.004% * 0.6354% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA VAL 62 17.67 +/- 2.07 0.002% * 0.5656% (0.60 0.02 0.02) = 0.000% HB3 GLU- 75 - HA VAL 40 13.78 +/- 0.91 0.005% * 0.1847% (0.19 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 40 13.36 +/- 1.44 0.008% * 0.0895% (0.09 0.02 0.02) = 0.000% HB3 PRO 35 - HA VAL 40 11.74 +/- 0.75 0.015% * 0.0420% (0.04 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 40 13.77 +/- 0.77 0.005% * 0.0961% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 40 16.12 +/- 0.88 0.002% * 0.1583% (0.17 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 62 19.99 +/- 1.89 0.001% * 0.3595% (0.38 0.02 0.02) = 0.000% HB ILE 101 - HA VAL 40 18.06 +/- 0.86 0.001% * 0.1819% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 62 19.20 +/- 2.24 0.001% * 0.1947% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 62 19.32 +/- 1.96 0.001% * 0.1947% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 62 20.23 +/- 2.48 0.001% * 0.2431% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA VAL 40 18.16 +/- 1.73 0.001% * 0.1409% (0.15 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 40 14.30 +/- 0.99 0.004% * 0.0313% (0.03 0.02 0.02) = 0.000% HB3 PRO 35 - HA VAL 62 19.41 +/- 1.03 0.001% * 0.1685% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 40 16.17 +/- 0.94 0.002% * 0.0347% (0.04 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 62 23.29 +/- 3.57 0.000% * 0.1531% (0.16 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 40 22.66 +/- 4.72 0.001% * 0.0381% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 40 21.83 +/- 2.15 0.000% * 0.0485% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 40 22.50 +/- 2.06 0.000% * 0.0606% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 40 22.02 +/- 1.86 0.000% * 0.0485% (0.05 0.02 0.02) = 0.000% Distance limit 4.82 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: HB ILE 100 - HG3 LYS+ 60 8.24 +/- 1.08 44.728% * 4.1582% (0.47 0.02 0.02) = 38.731% HB3 LYS+ 66 - HG3 LYS+ 113 10.06 +/- 2.07 21.346% * 6.6347% (0.75 0.02 0.02) = 29.493% HB3 LYS+ 66 - HG3 LYS+ 60 9.32 +/- 1.31 23.647% * 3.9686% (0.45 0.02 0.02) = 19.543% T HB ILE 100 - HG3 LYS+ 113 13.60 +/- 2.02 3.875% * 6.9517% (0.79 0.02 0.02) = 5.609% T HB3 MET 126 - HG3 LYS+ 113 17.80 +/- 4.19 1.233% * 8.2124% (0.93 0.02 0.02) = 2.108% HB3 MET 97 - HG3 LYS+ 60 14.68 +/- 1.34 1.296% * 4.6572% (0.53 0.02 0.02) = 1.257% HD3 LYS+ 55 - HG3 LYS+ 60 15.65 +/- 1.35 1.035% * 4.3375% (0.49 0.02 0.02) = 0.935% T HG3 ARG+ 84 - HG3 LYS+ 113 18.27 +/- 1.46 0.372% * 8.6047% (0.97 0.02 0.02) = 0.667% T HB3 ARG+ 22 - HG3 LYS+ 60 14.85 +/- 1.37 1.239% * 1.2949% (0.15 0.02 0.02) = 0.334% HG13 ILE 19 - HG3 LYS+ 60 18.21 +/- 1.22 0.367% * 3.7709% (0.43 0.02 0.02) = 0.289% T HG3 ARG+ 84 - HG3 LYS+ 60 19.35 +/- 1.68 0.261% * 5.1470% (0.58 0.02 0.02) = 0.279% HB3 MET 97 - HG3 LYS+ 113 21.40 +/- 1.92 0.145% * 7.7859% (0.88 0.02 0.02) = 0.235% HB3 LYS+ 81 - HG3 LYS+ 113 22.86 +/- 2.85 0.110% * 8.6623% (0.98 0.02 0.02) = 0.199% HB3 LYS+ 81 - HG3 LYS+ 60 22.62 +/- 1.35 0.098% * 5.1814% (0.59 0.02 0.02) = 0.106% HG13 ILE 19 - HG3 LYS+ 113 25.37 +/- 2.29 0.052% * 6.3041% (0.71 0.02 0.02) = 0.068% T HB3 MET 126 - HG3 LYS+ 60 28.21 +/- 3.79 0.060% * 4.9123% (0.56 0.02 0.02) = 0.061% HB3 ARG+ 22 - HG3 LYS+ 113 22.64 +/- 2.04 0.113% * 2.1648% (0.24 0.02 0.02) = 0.051% HD3 LYS+ 55 - HG3 LYS+ 113 29.37 +/- 2.86 0.023% * 7.2515% (0.82 0.02 0.02) = 0.035% 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 = 0.855, support = 2.96, residual support = 11.1: HG3 PRO 59 - HG3 LYS+ 60 2.83 +/- 0.08 99.451% * 96.3471% (0.86 2.96 11.07) = 99.999% kept HD3 LYS+ 111 - HG3 LYS+ 113 9.41 +/- 1.92 0.311% * 0.1029% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 60 9.36 +/- 1.36 0.111% * 0.2087% (0.27 0.02 0.02) = 0.000% QG2 THR 106 - HG3 LYS+ 113 12.11 +/- 3.16 0.069% * 0.1948% (0.26 0.02 0.02) = 0.000% QG2 THR 106 - HG3 LYS+ 60 13.57 +/- 1.71 0.018% * 0.3949% (0.52 0.02 0.02) = 0.000% HB2 LEU 43 - HG3 LYS+ 60 14.22 +/- 1.35 0.007% * 0.4856% (0.64 0.02 0.02) = 0.000% HB2 LEU 74 - HG3 LYS+ 113 12.85 +/- 1.74 0.020% * 0.0923% (0.12 0.02 0.02) = 0.000% HG3 PRO 59 - HG3 LYS+ 113 16.67 +/- 2.69 0.004% * 0.3211% (0.42 0.02 0.02) = 0.000% HB2 LEU 74 - HG3 LYS+ 60 14.89 +/- 1.46 0.006% * 0.1872% (0.25 0.02 0.02) = 0.000% QB ALA 33 - HG3 LYS+ 60 20.64 +/- 0.93 0.001% * 0.6732% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG3 LYS+ 60 19.94 +/- 1.49 0.001% * 0.2817% (0.37 0.02 0.02) = 0.000% HB2 LEU 43 - HG3 LYS+ 113 22.41 +/- 2.82 0.001% * 0.2395% (0.31 0.02 0.02) = 0.000% QB ALA 33 - HG3 LYS+ 113 28.20 +/- 2.04 0.000% * 0.3320% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG3 LYS+ 113 31.41 +/- 2.66 0.000% * 0.1389% (0.18 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2783 (1.04, 1.03, 24.97 ppm): 1 diagonal assignment: HG3 LYS+ 20 - HG3 LYS+ 20 (0.96) kept Peak 2798 (0.87, 0.86, 25.07 ppm): 2 diagonal assignments: QD1 LEU 90 - QD1 LEU 90 (0.94) kept HG2 LYS+ 117 - HG2 LYS+ 117 (0.06) Peak 2813 (0.42, 3.44, 66.50 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 3.03, residual support = 16.1: T QD1 ILE 48 - HA VAL 62 2.45 +/- 0.76 89.510% * 98.8890% (0.42 3.03 16.15) = 99.924% kept HG12 ILE 48 - HA VAL 62 4.20 +/- 0.80 10.316% * 0.6528% (0.42 0.02 16.15) = 0.076% T QD1 ILE 48 - HA VAL 40 8.04 +/- 0.89 0.143% * 0.2291% (0.15 0.02 0.02) = 0.000% HG12 ILE 48 - HA VAL 40 9.91 +/- 1.06 0.031% * 0.2291% (0.15 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2824 (8.52, 0.93, 24.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2826 (4.59, 1.48, 24.80 ppm): 8 chemical-shift based assignments, quality = 0.217, support = 3.77, residual support = 36.9: O HA LYS+ 72 - HG3 LYS+ 72 2.60 +/- 0.57 99.974% * 98.2439% (0.22 3.77 36.90) = 100.000% kept HA ASP- 25 - HG3 LYS+ 60 14.63 +/- 0.99 0.007% * 0.2801% (0.12 0.02 0.02) = 0.000% HA LYS+ 78 - HG3 LYS+ 72 17.21 +/- 1.34 0.003% * 0.3191% (0.13 0.02 0.02) = 0.000% HA LYS+ 78 - HG3 LYS+ 60 17.15 +/- 1.51 0.003% * 0.2473% (0.10 0.02 0.02) = 0.000% HA LYS+ 72 - HG3 LYS+ 60 18.05 +/- 1.66 0.002% * 0.4042% (0.17 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 60 13.54 +/- 1.05 0.011% * 0.0629% (0.03 0.02 0.02) = 0.000% HA ASP- 25 - HG3 LYS+ 72 22.28 +/- 1.00 0.000% * 0.3613% (0.15 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 72 29.81 +/- 0.94 0.000% * 0.0812% (0.03 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2827 (4.54, 0.93, 24.69 ppm): 10 chemical-shift based assignments, quality = 0.202, support = 5.83, residual support = 128.9: HA LEU 17 - QD1 LEU 17 2.66 +/- 0.65 98.793% * 97.9668% (0.20 5.83 128.87) = 99.999% kept HA LYS+ 78 - QG2 VAL 40 7.52 +/- 0.98 0.698% * 0.0802% (0.05 0.02 0.02) = 0.001% HB THR 46 - QG2 VAL 40 8.03 +/- 1.41 0.423% * 0.1141% (0.07 0.02 0.02) = 0.000% HA LEU 17 - QG2 VAL 40 11.37 +/- 0.83 0.043% * 0.4330% (0.26 0.02 0.02) = 0.000% HA ALA 103 - QG2 VAL 40 16.37 +/- 1.29 0.006% * 0.4105% (0.25 0.02 0.02) = 0.000% HB THR 46 - QD1 LEU 17 12.04 +/- 1.06 0.021% * 0.0886% (0.05 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 VAL 40 17.67 +/- 0.87 0.003% * 0.2961% (0.18 0.02 0.02) = 0.000% HA LYS+ 78 - QD1 LEU 17 14.54 +/- 1.10 0.011% * 0.0622% (0.04 0.02 0.02) = 0.000% HA LYS+ 55 - QD1 LEU 17 21.76 +/- 1.20 0.001% * 0.2298% (0.14 0.02 0.02) = 0.000% HA ALA 103 - QD1 LEU 17 23.75 +/- 0.86 0.000% * 0.3186% (0.19 0.02 0.02) = 0.000% Distance limit 4.33 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 = 38.3: O HA LYS+ 32 - HG3 LYS+ 32 2.90 +/- 0.46 99.963% * 97.1377% (0.94 3.25 38.33) = 100.000% kept HA GLU- 50 - HG3 LYS+ 32 12.45 +/- 1.03 0.032% * 0.2058% (0.32 0.02 0.02) = 0.000% HA ILE 100 - HG3 LYS+ 32 19.99 +/- 0.97 0.002% * 0.5232% (0.83 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 32 22.01 +/- 1.98 0.001% * 0.3659% (0.58 0.02 0.02) = 0.000% HA GLN 102 - HG3 LYS+ 32 24.11 +/- 0.99 0.001% * 0.5232% (0.83 0.02 0.02) = 0.000% HB THR 79 - HG3 LYS+ 32 20.54 +/- 1.45 0.002% * 0.1677% (0.26 0.02 0.02) = 0.000% HA CYS 123 - HG3 LYS+ 32 32.28 +/- 2.30 0.000% * 0.3659% (0.58 0.02 0.02) = 0.000% HA MET 126 - HG3 LYS+ 32 36.69 +/- 5.11 0.000% * 0.5913% (0.93 0.02 0.02) = 0.000% HA MET 118 - HG3 LYS+ 32 32.43 +/- 3.52 0.000% * 0.1194% (0.19 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 2829 (3.13, 1.50, 24.80 ppm): 7 chemical-shift based assignments, quality = 0.405, support = 1.82, residual support = 36.9: O T HE3 LYS+ 72 - HG3 LYS+ 72 2.91 +/- 0.49 99.890% * 96.2656% (0.41 1.82 36.90) = 99.999% kept HB3 HIS+ 98 - HG3 LYS+ 72 9.70 +/- 0.85 0.103% * 0.5192% (0.20 0.02 0.02) = 0.001% T HE3 LYS+ 108 - HG3 LYS+ 72 17.67 +/- 2.74 0.004% * 1.0455% (0.40 0.02 0.02) = 0.000% T HE3 LYS+ 117 - HG3 LYS+ 72 23.60 +/- 3.15 0.001% * 1.0455% (0.40 0.02 0.02) = 0.000% HB3 ASP- 25 - HG3 LYS+ 72 22.29 +/- 1.39 0.001% * 0.4782% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 53 - HG3 LYS+ 72 22.92 +/- 1.04 0.001% * 0.3638% (0.14 0.02 0.02) = 0.000% T HA1 GLY 58 - HG3 LYS+ 72 24.13 +/- 1.04 0.000% * 0.2822% (0.11 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2830 (2.81, 1.12, 24.83 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 2.61, residual support = 38.3: O HE3 LYS+ 32 - HG3 LYS+ 32 3.20 +/- 0.52 99.981% * 96.4664% (0.87 2.61 38.33) = 100.000% kept HB3 ASN 89 - HG3 LYS+ 32 16.93 +/- 1.90 0.009% * 0.7532% (0.89 0.02 0.02) = 0.000% HA2 GLY 58 - HG3 LYS+ 32 17.81 +/- 1.21 0.005% * 0.7205% (0.85 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 32 18.04 +/- 1.29 0.004% * 0.6638% (0.78 0.02 0.02) = 0.000% HE3 LYS+ 111 - HG3 LYS+ 32 26.30 +/- 1.86 0.000% * 0.7805% (0.92 0.02 0.02) = 0.000% HB3 ASN 119 - HG3 LYS+ 32 31.09 +/- 2.22 0.000% * 0.4419% (0.52 0.02 0.02) = 0.000% HB2 ASN 119 - HG3 LYS+ 32 31.22 +/- 2.37 0.000% * 0.1738% (0.21 0.02 0.02) = 0.000% Distance limit 5.22 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 = 0.493, support = 3.4, residual support = 38.0: O T HB3 LYS+ 32 - HG2 LYS+ 32 2.70 +/- 0.28 34.569% * 89.5776% (0.50 3.44 38.33) = 99.072% kept O HD3 LYS+ 81 - HG2 LYS+ 81 2.72 +/- 0.28 35.564% * 0.6789% (0.65 0.02 63.82) = 0.772% O HD3 LYS+ 32 - HG2 LYS+ 32 2.77 +/- 0.23 29.632% * 0.1595% (0.15 0.02 38.33) = 0.151% HB ILE 19 - HG2 LYS+ 32 7.61 +/- 0.60 0.068% * 0.7778% (0.74 0.02 1.83) = 0.002% HG12 ILE 29 - HG2 LYS+ 32 8.07 +/- 1.23 0.075% * 0.4563% (0.44 0.02 0.02) = 0.001% HG13 ILE 29 - HG2 LYS+ 32 8.10 +/- 0.60 0.047% * 0.3025% (0.29 0.02 0.02) = 0.000% HG LEU 17 - HG2 LYS+ 81 11.95 +/- 2.04 0.012% * 0.7689% (0.73 0.02 0.02) = 0.000% QB ALA 42 - HG2 LYS+ 32 10.09 +/- 0.92 0.013% * 0.4563% (0.44 0.02 0.02) = 0.000% HG LEU 17 - HG2 LYS+ 32 11.61 +/- 0.87 0.006% * 0.7624% (0.73 0.02 0.02) = 0.000% QB ALA 42 - HG2 LYS+ 81 11.88 +/- 1.39 0.006% * 0.4602% (0.44 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 81 14.78 +/- 1.76 0.002% * 0.7844% (0.75 0.02 0.02) = 0.000% HB3 LEU 90 - HG2 LYS+ 81 15.54 +/- 2.41 0.002% * 0.3956% (0.38 0.02 0.02) = 0.000% HB3 LEU 90 - HG2 LYS+ 32 14.57 +/- 1.07 0.002% * 0.3923% (0.37 0.02 0.02) = 0.000% T HB3 LYS+ 32 - HG2 LYS+ 81 19.01 +/- 1.88 0.000% * 0.5258% (0.50 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 32 20.25 +/- 2.16 0.000% * 0.7228% (0.69 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 32 17.00 +/- 0.70 0.001% * 0.2241% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 81 - HG2 LYS+ 32 22.71 +/- 1.99 0.000% * 0.6732% (0.64 0.02 0.02) = 0.000% HG12 ILE 29 - HG2 LYS+ 81 23.24 +/- 1.92 0.000% * 0.4602% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 81 24.55 +/- 2.08 0.000% * 0.7290% (0.70 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG2 LYS+ 81 20.94 +/- 1.95 0.000% * 0.1609% (0.15 0.02 0.02) = 0.000% HG13 ILE 29 - HG2 LYS+ 81 24.19 +/- 1.99 0.000% * 0.3051% (0.29 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 81 23.76 +/- 1.17 0.000% * 0.2260% (0.22 0.02 0.02) = 0.000% Distance limit 3.73 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 = 38.3: O HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 100.000% * 98.0151% (0.97 3.30 38.33) = 100.000% kept HG13 ILE 101 - HG3 LYS+ 32 18.50 +/- 1.19 0.000% * 0.5064% (0.83 0.02 0.02) = 0.000% HG2 LYS+ 81 - HG3 LYS+ 32 21.34 +/- 1.97 0.000% * 0.5438% (0.89 0.02 0.02) = 0.000% HB3 LEU 74 - HG3 LYS+ 32 23.32 +/- 1.35 0.000% * 0.6010% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 55 - HG3 LYS+ 32 19.90 +/- 1.24 0.000% * 0.2276% (0.37 0.02 0.02) = 0.000% QB ALA 103 - HG3 LYS+ 32 21.59 +/- 0.98 0.000% * 0.1062% (0.17 0.02 0.02) = 0.000% Distance limit 3.47 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 = 4.26, residual support = 48.9: HN VAL 40 - QG2 VAL 40 3.43 +/- 0.45 99.559% * 97.9257% (0.16 4.26 48.91) = 99.999% kept HN VAL 62 - QG2 VAL 40 9.32 +/- 0.85 0.381% * 0.1724% (0.06 0.02 0.02) = 0.001% HN ILE 101 - QG2 VAL 40 12.65 +/- 0.63 0.052% * 0.9330% (0.32 0.02 0.02) = 0.001% HN GLU- 56 - QG2 VAL 40 17.10 +/- 0.79 0.008% * 0.9689% (0.33 0.02 0.02) = 0.000% Distance limit 4.55 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 3.56 +/- 0.27 99.629% * 96.6355% (0.32 0.75 1.50) = 99.987% kept HZ3 TRP 51 - QG2 VAL 40 9.57 +/- 1.10 0.371% * 3.3645% (0.42 0.02 0.02) = 0.013% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2845 (3.45, 0.89, 24.48 ppm): 6 chemical-shift based assignments, quality = 0.457, support = 3.97, residual support = 48.9: O HA VAL 40 - QG2 VAL 40 2.21 +/- 0.14 97.908% * 98.1591% (0.46 3.97 48.91) = 99.990% kept T HA VAL 80 - QG2 VAL 40 4.56 +/- 0.71 1.964% * 0.4828% (0.45 0.02 0.02) = 0.010% HA VAL 62 - QG2 VAL 40 7.39 +/- 0.77 0.099% * 0.4691% (0.43 0.02 0.02) = 0.000% T HA ILE 48 - QG2 VAL 40 9.24 +/- 0.68 0.023% * 0.2961% (0.27 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 40 13.30 +/- 0.92 0.002% * 0.3384% (0.31 0.02 0.02) = 0.000% HA1 GLY 71 - QG2 VAL 40 12.76 +/- 0.92 0.003% * 0.2546% (0.24 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2846 (2.49, 0.90, 24.47 ppm): 8 chemical-shift based assignments, quality = 0.444, support = 4.0, residual support = 48.9: O HB VAL 40 - QG2 VAL 40 2.12 +/- 0.01 99.946% * 97.9308% (0.44 4.00 48.91) = 100.000% kept HG3 GLU- 45 - QG2 VAL 40 8.11 +/- 0.50 0.034% * 0.1090% (0.10 0.02 0.02) = 0.000% HG3 PRO 35 - QG2 VAL 40 11.10 +/- 0.55 0.005% * 0.4800% (0.44 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 40 11.36 +/- 0.67 0.005% * 0.2004% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 40 12.99 +/- 0.86 0.002% * 0.4316% (0.39 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 VAL 40 11.55 +/- 0.69 0.004% * 0.2013% (0.18 0.02 0.02) = 0.000% HG3 MET 118 - QG2 VAL 40 16.35 +/- 3.08 0.001% * 0.4800% (0.44 0.02 0.02) = 0.000% HB3 PRO 59 - QG2 VAL 40 12.77 +/- 1.55 0.003% * 0.1670% (0.15 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2847 (1.48, 3.43, 65.83 ppm): 8 chemical-shift based assignments, quality = 0.295, support = 5.27, residual support = 174.6: O HG13 ILE 48 - HA ILE 48 2.90 +/- 0.68 90.439% * 97.1592% (0.29 5.27 174.67) = 99.958% kept HB3 LYS+ 44 - HA ILE 48 5.58 +/- 0.96 2.893% * 0.7304% (0.58 0.02 0.02) = 0.024% HG3 LYS+ 60 - HA ILE 48 5.36 +/- 0.84 5.836% * 0.2336% (0.19 0.02 0.02) = 0.016% HG2 PRO 59 - HA ILE 48 7.19 +/- 1.35 0.798% * 0.2336% (0.19 0.02 0.02) = 0.002% HB3 LEU 67 - HA ILE 48 12.05 +/- 1.28 0.030% * 0.6060% (0.48 0.02 0.02) = 0.000% QB ALA 70 - HA ILE 48 18.66 +/- 1.11 0.002% * 0.7159% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ILE 48 21.32 +/- 2.98 0.001% * 0.1887% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 72 - HA ILE 48 21.21 +/- 1.41 0.001% * 0.1325% (0.11 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2848 (1.42, 0.87, 24.40 ppm): 12 chemical-shift based assignments, quality = 0.0934, support = 1.4, residual support = 11.1: HD3 LYS+ 44 - QG2 VAL 40 3.28 +/- 0.89 66.366% * 90.2939% (0.09 1.40 11.17) = 99.501% kept HG LEU 67 - QG2 VAL 40 4.52 +/- 1.12 24.084% * 0.7822% (0.06 0.02 0.02) = 0.313% QG2 THR 38 - QG2 VAL 40 5.04 +/- 0.45 8.995% * 1.1905% (0.09 0.02 0.02) = 0.178% QB ALA 37 - QG2 VAL 40 8.35 +/- 0.77 0.345% * 1.0327% (0.08 0.02 0.02) = 0.006% HG13 ILE 100 - QG2 VAL 40 11.56 +/- 1.12 0.051% * 0.7302% (0.05 0.02 0.02) = 0.001% QB ALA 91 - QG2 VAL 40 12.34 +/- 0.89 0.030% * 1.2446% (0.09 0.02 0.02) = 0.001% QB ALA 93 - QG2 VAL 40 12.10 +/- 0.75 0.036% * 0.7302% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 113 - QG2 VAL 40 16.20 +/- 2.25 0.014% * 1.0772% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 20 - QG2 VAL 40 11.69 +/- 1.08 0.043% * 0.3216% (0.02 0.02 0.02) = 0.000% HG LEU 90 - QG2 VAL 40 14.13 +/- 1.60 0.021% * 0.6277% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG2 VAL 40 15.67 +/- 2.21 0.012% * 0.9365% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 55 - QG2 VAL 40 19.22 +/- 1.20 0.002% * 1.0327% (0.08 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 2851 (0.72, 3.43, 65.93 ppm): 7 chemical-shift based assignments, quality = 0.272, support = 6.74, residual support = 174.7: O QG2 ILE 48 - HA ILE 48 2.70 +/- 0.23 99.673% * 98.3313% (0.27 6.74 174.67) = 99.999% kept QG2 ILE 101 - HA ILE 48 8.34 +/- 0.82 0.167% * 0.2848% (0.27 0.02 0.02) = 0.000% QG1 VAL 40 - HA ILE 48 10.30 +/- 1.33 0.058% * 0.3140% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ILE 48 10.56 +/- 1.57 0.076% * 0.1685% (0.16 0.02 0.02) = 0.000% QD1 ILE 68 - HA ILE 48 12.10 +/- 1.47 0.019% * 0.3010% (0.28 0.02 0.02) = 0.000% QG2 THR 96 - HA ILE 48 15.11 +/- 0.91 0.004% * 0.2280% (0.21 0.02 0.02) = 0.000% HG LEU 74 - HA ILE 48 17.59 +/- 1.28 0.002% * 0.3725% (0.35 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2852 (9.38, 4.09, 65.46 ppm): 1 chemical-shift based assignment, quality = 0.477, support = 3.94, residual support = 31.8: O HN THR 24 - HA THR 24 2.87 +/- 0.04 100.000% *100.0000% (0.48 3.94 31.80) = 100.000% kept Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2853 (4.98, 3.54, 65.41 ppm): 6 chemical-shift based assignments, quality = 0.751, support = 2.52, residual support = 17.7: O HA SER 69 - HB2 SER 69 2.81 +/- 0.24 92.823% * 97.8745% (0.75 2.52 17.72) = 99.969% kept HA ILE 68 - HB2 SER 69 4.63 +/- 0.56 6.724% * 0.3772% (0.36 0.02 8.78) = 0.028% HA MET 97 - HB2 SER 69 7.64 +/- 1.17 0.361% * 0.7297% (0.71 0.02 0.02) = 0.003% HA HIS+ 98 - HB2 SER 69 9.11 +/- 0.73 0.090% * 0.1665% (0.16 0.02 0.02) = 0.000% HA PRO 31 - HB2 SER 69 18.37 +/- 1.35 0.001% * 0.4426% (0.43 0.02 0.02) = 0.000% HA ALA 33 - HB2 SER 69 19.52 +/- 1.52 0.001% * 0.4095% (0.40 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 2854 (4.44, 4.09, 65.50 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 2.0, residual support = 31.8: O HB THR 24 - HA THR 24 2.53 +/- 0.04 99.997% * 97.0035% (0.92 2.00 31.80) = 100.000% kept HA LYS+ 111 - HA THR 24 18.05 +/- 1.54 0.001% * 0.9508% (0.90 0.02 0.02) = 0.000% HA LYS+ 66 - HA THR 24 17.81 +/- 1.12 0.001% * 0.4893% (0.47 0.02 0.02) = 0.000% HA GLU- 50 - HA THR 24 18.42 +/- 0.64 0.001% * 0.4506% (0.43 0.02 0.02) = 0.000% HA PRO 86 - HA THR 24 19.70 +/- 1.85 0.001% * 0.1760% (0.17 0.02 0.02) = 0.000% HA HIS+ 14 - HA THR 24 25.04 +/- 0.79 0.000% * 0.2795% (0.27 0.02 0.02) = 0.000% HA MET 118 - HA THR 24 29.86 +/- 2.46 0.000% * 0.6502% (0.62 0.02 0.02) = 0.000% Distance limit 4.31 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. 22 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLU- 54 - HA THR 24 11.84 +/- 1.00 33.654% * 6.0995% (0.72 0.02 0.02) = 46.353% HA PRO 59 - HA THR 24 16.01 +/- 1.45 6.345% * 7.4665% (0.88 0.02 0.02) = 10.698% HD3 PRO 59 - HA THR 24 14.00 +/- 0.93 13.149% * 1.8994% (0.22 0.02 0.02) = 5.640% HA LYS+ 108 - HA THR 24 19.04 +/- 3.57 3.572% * 6.0995% (0.72 0.02 0.02) = 4.920% HA GLU- 56 - HA THR 24 17.70 +/- 1.08 3.031% * 6.8314% (0.81 0.02 0.02) = 4.676% HA PRO 52 - HA THR 24 14.28 +/- 0.90 10.858% * 1.8994% (0.22 0.02 0.02) = 4.657% HA SER 49 - HA THR 24 16.25 +/- 0.69 5.058% * 4.0076% (0.47 0.02 0.02) = 4.577% HA GLU- 107 - HA THR 24 20.46 +/- 4.06 2.366% * 7.0317% (0.83 0.02 0.02) = 3.756% HA GLU- 109 - HA THR 24 18.87 +/- 4.06 4.876% * 2.5983% (0.31 0.02 0.02) = 2.861% HA GLU- 75 - HA THR 24 19.63 +/- 1.32 1.673% * 4.9277% (0.58 0.02 0.02) = 1.862% HA VAL 65 - HA THR 24 17.48 +/- 1.47 3.342% * 2.3511% (0.28 0.02 0.02) = 1.774% HA GLU- 18 - HA THR 24 19.58 +/- 0.42 1.691% * 3.7077% (0.44 0.02 0.02) = 1.415% HA VAL 94 - HA THR 24 17.44 +/- 0.52 3.439% * 1.6959% (0.20 0.02 0.02) = 1.317% HB3 SER 49 - HA THR 24 19.15 +/- 0.67 1.884% * 2.5422% (0.30 0.02 0.02) = 1.082% HA GLU- 64 - HA THR 24 21.31 +/- 1.52 0.993% * 4.6201% (0.55 0.02 0.02) = 1.036% HA ASN 76 - HA THR 24 23.91 +/- 1.39 0.512% * 7.2057% (0.85 0.02 0.02) = 0.833% HA ALA 42 - HA THR 24 22.44 +/- 0.59 0.744% * 4.6201% (0.55 0.02 0.02) = 0.776% HA SER 85 - HA THR 24 20.32 +/- 2.02 1.578% * 1.8994% (0.22 0.02 0.02) = 0.677% HA ASN 119 - HA THR 24 27.61 +/- 1.71 0.218% * 7.0317% (0.83 0.02 0.02) = 0.345% HA ARG+ 84 - HA THR 24 22.65 +/- 1.07 0.736% * 1.8994% (0.22 0.02 0.02) = 0.315% HA ALA 11 - HA THR 24 30.20 +/- 1.41 0.129% * 7.4665% (0.88 0.02 0.02) = 0.218% HA GLU- 10 - HA THR 24 29.35 +/- 1.57 0.153% * 6.0995% (0.72 0.02 0.02) = 0.211% 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 = 17.7: O HB2 SER 69 - HB3 SER 69 1.75 +/- 0.00 100.000% * 97.6389% (0.65 2.00 17.72) = 100.000% kept HA LYS+ 44 - HB3 SER 69 14.54 +/- 1.08 0.000% * 1.0863% (0.72 0.02 0.02) = 0.000% HA1 GLY 26 - HB3 SER 69 21.84 +/- 0.94 0.000% * 1.2748% (0.85 0.02 0.02) = 0.000% Distance limit 4.39 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 = 3.25, residual support = 31.8: O T QG2 THR 24 - HA THR 24 2.95 +/- 0.38 99.944% * 97.1727% (0.90 3.25 31.80) = 100.000% kept HG13 ILE 29 - HA THR 24 12.54 +/- 0.93 0.023% * 0.5560% (0.83 0.02 0.02) = 0.000% HG12 ILE 29 - HA THR 24 12.47 +/- 0.90 0.021% * 0.4502% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 60 - HA THR 24 16.21 +/- 1.42 0.005% * 0.2327% (0.35 0.02 0.02) = 0.000% QB ALA 42 - HA THR 24 19.60 +/- 0.56 0.001% * 0.4502% (0.67 0.02 0.02) = 0.000% HB ILE 19 - HA THR 24 17.15 +/- 0.35 0.003% * 0.1724% (0.26 0.02 0.02) = 0.000% HB3 LEU 90 - HA THR 24 25.56 +/- 1.05 0.000% * 0.4964% (0.74 0.02 0.02) = 0.000% HG LEU 17 - HA THR 24 22.97 +/- 0.47 0.001% * 0.1914% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 81 - HA THR 24 29.86 +/- 0.93 0.000% * 0.2780% (0.42 0.02 0.02) = 0.000% Distance limit 4.38 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 = 1.27, residual support = 2.02: HN ILE 29 - QD2 LEU 23 3.94 +/- 0.23 99.995% * 98.3400% (0.29 1.27 2.02) = 100.000% kept HN ILE 29 - QG1 VAL 122 20.72 +/- 1.28 0.005% * 1.6600% (0.31 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2866 (4.79, 0.29, 23.83 ppm): 6 chemical-shift based assignments, quality = 0.728, support = 5.59, residual support = 150.4: HA LEU 23 - QD2 LEU 23 3.88 +/- 0.19 99.907% * 98.6680% (0.73 5.59 150.41) = 100.000% kept HA ASN 15 - QD2 LEU 23 14.87 +/- 0.33 0.033% * 0.3028% (0.62 0.02 0.02) = 0.000% HA LEU 23 - QG1 VAL 122 17.02 +/- 0.91 0.016% * 0.3848% (0.79 0.02 0.02) = 0.000% HB THR 39 - QG1 VAL 122 17.16 +/- 2.74 0.025% * 0.1639% (0.34 0.02 0.02) = 0.000% HB THR 39 - QD2 LEU 23 16.48 +/- 0.58 0.018% * 0.1504% (0.31 0.02 0.02) = 0.000% HA ASN 15 - QG1 VAL 122 25.01 +/- 2.12 0.002% * 0.3301% (0.68 0.02 0.02) = 0.000% Distance limit 5.35 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 = 0.587, support = 0.02, residual support = 0.02: HA ASN 15 - QD2 LEU 90 7.97 +/- 1.19 99.300% * 74.5230% (0.59 0.02 0.02) = 99.759% kept HA LEU 23 - QD2 LEU 90 19.75 +/- 1.41 0.700% * 25.4770% (0.20 0.02 0.02) = 0.241% Distance limit 5.49 A violated in 20 structures by 2.47 A, eliminated. Peak unassigned. Peak 2868 (4.27, 4.28, 64.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2870 (1.91, 0.29, 23.82 ppm): 28 chemical-shift based assignments, quality = 0.858, support = 5.29, residual support = 149.9: O T HB2 LEU 23 - QD2 LEU 23 2.08 +/- 0.10 75.272% * 85.2116% (0.86 5.31 150.41) = 99.692% kept HG2 PRO 112 - QG1 VAL 122 4.97 +/- 0.91 1.561% * 9.0344% (0.30 1.60 17.43) = 0.219% HB3 ARG+ 53 - QD2 LEU 23 3.26 +/- 0.87 15.808% * 0.2390% (0.64 0.02 0.02) = 0.059% T HB ILE 29 - QD2 LEU 23 3.37 +/- 0.47 5.954% * 0.2659% (0.71 0.02 2.02) = 0.025% HB2 PRO 112 - QG1 VAL 122 5.34 +/- 1.21 0.592% * 0.3400% (0.91 0.02 17.43) = 0.003% HB3 CYS 123 - QG1 VAL 122 5.12 +/- 0.72 0.569% * 0.1954% (0.52 0.02 1.34) = 0.002% HB2 GLU- 75 - QG1 VAL 122 6.55 +/- 1.21 0.218% * 0.0651% (0.17 0.02 0.02) = 0.000% HB2 PRO 116 - QG1 VAL 122 13.38 +/- 3.38 0.014% * 0.1527% (0.41 0.02 0.02) = 0.000% HB3 GLN 102 - QD2 LEU 23 10.49 +/- 0.76 0.005% * 0.3212% (0.86 0.02 0.02) = 0.000% HB3 GLU- 56 - QD2 LEU 23 11.40 +/- 0.84 0.003% * 0.3292% (0.88 0.02 0.02) = 0.000% HB3 GLN 102 - QG1 VAL 122 14.71 +/- 1.93 0.001% * 0.3429% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG1 VAL 122 17.51 +/- 2.12 0.000% * 0.3706% (0.99 0.02 0.02) = 0.000% HG2 GLU- 18 - QD2 LEU 23 13.73 +/- 0.52 0.001% * 0.1074% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD2 LEU 23 17.78 +/- 1.00 0.000% * 0.3472% (0.93 0.02 0.02) = 0.000% HB2 PRO 112 - QD2 LEU 23 17.83 +/- 0.91 0.000% * 0.3185% (0.85 0.02 0.02) = 0.000% T HB2 LEU 23 - QG1 VAL 122 19.19 +/- 1.00 0.000% * 0.3429% (0.92 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 23 16.28 +/- 0.79 0.000% * 0.1059% (0.28 0.02 0.02) = 0.000% T HB ILE 29 - QG1 VAL 122 20.25 +/- 1.39 0.000% * 0.2839% (0.76 0.02 0.02) = 0.000% HB3 ARG+ 53 - QG1 VAL 122 20.10 +/- 1.11 0.000% * 0.2552% (0.68 0.02 0.02) = 0.000% HB2 GLU- 75 - QD2 LEU 23 15.86 +/- 0.91 0.000% * 0.0609% (0.16 0.02 0.02) = 0.000% HB3 GLN 16 - QD2 LEU 23 18.05 +/- 0.34 0.000% * 0.1074% (0.29 0.02 0.02) = 0.000% HB3 CYS 123 - QD2 LEU 23 22.21 +/- 1.34 0.000% * 0.1831% (0.49 0.02 0.02) = 0.000% HB2 PRO 116 - QD2 LEU 23 22.75 +/- 3.25 0.000% * 0.1431% (0.38 0.02 0.02) = 0.000% HB3 GLU- 56 - QG1 VAL 122 26.17 +/- 1.64 0.000% * 0.3514% (0.94 0.02 0.02) = 0.000% HG2 GLU- 18 - QG1 VAL 122 22.74 +/- 2.10 0.000% * 0.1147% (0.31 0.02 0.02) = 0.000% HB2 GLU- 10 - QD2 LEU 23 23.33 +/- 1.29 0.000% * 0.1431% (0.38 0.02 0.02) = 0.000% HB3 GLN 16 - QG1 VAL 122 24.30 +/- 2.47 0.000% * 0.1147% (0.31 0.02 0.02) = 0.000% HB2 GLU- 10 - QG1 VAL 122 27.95 +/- 3.36 0.000% * 0.1527% (0.41 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2874 (1.63, 0.29, 23.82 ppm): 20 chemical-shift based assignments, quality = 0.834, support = 4.73, residual support = 149.8: O T HG LEU 23 - QD2 LEU 23 2.10 +/- 0.02 50.602% * 95.0104% (0.84 4.75 150.41) = 99.612% kept O T HB VAL 122 - QG1 VAL 122 2.12 +/- 0.02 48.865% * 0.3794% (0.79 0.02 0.02) = 0.384% T HG12 ILE 101 - QD2 LEU 23 5.15 +/- 0.87 0.324% * 0.3726% (0.78 0.02 0.02) = 0.002% HB3 ARG+ 22 - QD2 LEU 23 6.17 +/- 0.55 0.096% * 0.2886% (0.60 0.02 5.63) = 0.001% HG2 LYS+ 110 - QG1 VAL 122 9.55 +/- 2.37 0.057% * 0.1055% (0.22 0.02 0.02) = 0.000% HB ILE 68 - QG1 VAL 122 9.66 +/- 1.27 0.007% * 0.3794% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG1 VAL 122 10.98 +/- 2.56 0.010% * 0.2493% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 66 - QG1 VAL 122 8.47 +/- 1.11 0.018% * 0.0830% (0.17 0.02 0.02) = 0.000% HG LEU 43 - QD2 LEU 23 10.48 +/- 1.04 0.004% * 0.3572% (0.75 0.02 0.02) = 0.000% HB ILE 68 - QD2 LEU 23 10.39 +/- 0.54 0.004% * 0.3572% (0.75 0.02 0.02) = 0.000% HB ILE 100 - QD2 LEU 23 8.97 +/- 0.47 0.009% * 0.0688% (0.14 0.02 0.02) = 0.000% HB ILE 100 - QG1 VAL 122 11.65 +/- 1.03 0.002% * 0.0731% (0.15 0.02 0.02) = 0.000% HG LEU 43 - QG1 VAL 122 16.47 +/- 2.00 0.000% * 0.3794% (0.79 0.02 0.02) = 0.000% T HG12 ILE 101 - QG1 VAL 122 16.24 +/- 1.09 0.000% * 0.3957% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 66 - QD2 LEU 23 12.58 +/- 0.66 0.001% * 0.0781% (0.16 0.02 0.02) = 0.000% HB3 ARG+ 22 - QG1 VAL 122 16.22 +/- 1.36 0.000% * 0.3065% (0.64 0.02 0.02) = 0.000% T HG LEU 23 - QG1 VAL 122 18.09 +/- 0.89 0.000% * 0.4249% (0.89 0.02 0.02) = 0.000% T HB VAL 122 - QD2 LEU 23 18.26 +/- 0.85 0.000% * 0.3572% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 23 16.49 +/- 2.44 0.000% * 0.0993% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 23 20.04 +/- 0.83 0.000% * 0.2347% (0.49 0.02 0.02) = 0.000% Distance limit 4.01 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 = 25.1: O HN THR 39 - HA THR 38 2.20 +/- 0.06 99.837% * 98.5351% (0.63 4.25 25.11) = 99.999% kept HN VAL 80 - HA THR 38 6.81 +/- 0.81 0.161% * 0.4343% (0.59 0.02 2.80) = 0.001% HN LYS+ 20 - HA THR 38 13.66 +/- 0.66 0.002% * 0.7097% (0.97 0.02 0.02) = 0.000% HN VAL 73 - HA THR 38 23.12 +/- 0.93 0.000% * 0.3210% (0.44 0.02 0.02) = 0.000% Distance limit 4.27 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 = 4.15, residual support = 25.6: O HN THR 38 - HA THR 38 2.92 +/- 0.03 99.844% * 98.8881% (0.89 4.15 25.56) = 100.000% kept HN LYS+ 44 - HA THR 38 8.89 +/- 0.47 0.134% * 0.2600% (0.49 0.02 0.02) = 0.000% HD22 ASN 89 - HA THR 38 14.55 +/- 2.82 0.014% * 0.4931% (0.92 0.02 0.02) = 0.000% HN LEU 90 - HA THR 38 14.33 +/- 1.07 0.008% * 0.3588% (0.67 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 2941 (4.30, 0.85, 23.55 ppm): 13 chemical-shift based assignments, quality = 0.105, support = 2.83, residual support = 14.5: HA LEU 90 - QD2 LEU 90 2.92 +/- 0.47 96.415% * 90.8977% (0.10 2.84 14.54) = 99.949% kept HA ASP- 36 - QD2 LEU 90 6.52 +/- 1.65 2.699% * 1.4752% (0.24 0.02 0.02) = 0.045% HA ALA 93 - QD2 LEU 90 8.35 +/- 0.95 0.278% * 1.0712% (0.17 0.02 0.02) = 0.003% HA VAL 94 - QD2 LEU 90 7.76 +/- 1.03 0.460% * 0.3086% (0.05 0.02 0.02) = 0.002% HA SER 85 - QD2 LEU 90 10.86 +/- 1.93 0.097% * 0.2731% (0.04 0.02 0.02) = 0.000% HA ARG+ 84 - QD2 LEU 90 12.64 +/- 2.02 0.044% * 0.2731% (0.04 0.02 0.02) = 0.000% HA ILE 29 - QD2 LEU 90 17.11 +/- 1.21 0.003% * 1.3527% (0.22 0.02 0.02) = 0.000% HA CYS 121 - QD2 LEU 90 22.31 +/- 2.32 0.001% * 1.1918% (0.19 0.02 0.02) = 0.000% HB3 CYS 121 - QD2 LEU 90 22.71 +/- 2.20 0.001% * 0.9459% (0.15 0.02 0.02) = 0.000% HA VAL 122 - QD2 LEU 90 23.28 +/- 2.12 0.001% * 0.5320% (0.09 0.02 0.02) = 0.000% HA PRO 52 - QD2 LEU 90 23.07 +/- 1.40 0.001% * 0.2731% (0.04 0.02 0.02) = 0.000% HD3 PRO 59 - QD2 LEU 90 23.36 +/- 1.98 0.000% * 0.2731% (0.04 0.02 0.02) = 0.000% HA THR 106 - QD2 LEU 90 32.41 +/- 1.85 0.000% * 1.1324% (0.18 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2942 (4.02, 4.01, 64.88 ppm): 1 diagonal assignment: HA THR 38 - HA THR 38 (0.76) kept Peak 2943 (3.84, 3.84, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2946 (1.41, 4.00, 64.94 ppm): 13 chemical-shift based assignments, quality = 0.651, support = 3.63, residual support = 25.5: O QG2 THR 38 - HA THR 38 2.60 +/- 0.23 93.783% * 94.2647% (0.65 3.63 25.56) = 99.948% kept QB ALA 37 - HA THR 38 4.18 +/- 0.12 6.182% * 0.7416% (0.93 0.02 4.74) = 0.052% HD3 LYS+ 44 - HA THR 38 11.54 +/- 1.03 0.016% * 0.6563% (0.82 0.02 0.02) = 0.000% HG LEU 67 - HA THR 38 13.74 +/- 1.45 0.006% * 0.6563% (0.82 0.02 0.02) = 0.000% QB ALA 91 - HA THR 38 15.00 +/- 0.52 0.003% * 0.5782% (0.73 0.02 0.02) = 0.000% QB ALA 93 - HA THR 38 15.70 +/- 0.46 0.002% * 0.6319% (0.79 0.02 0.02) = 0.000% HG LEU 90 - HA THR 38 14.10 +/- 1.75 0.005% * 0.1886% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA THR 38 18.09 +/- 0.77 0.001% * 0.3683% (0.46 0.02 0.02) = 0.000% HG13 ILE 100 - HA THR 38 22.55 +/- 1.31 0.000% * 0.6319% (0.79 0.02 0.02) = 0.000% HG13 ILE 68 - HA THR 38 20.09 +/- 1.20 0.001% * 0.1167% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA THR 38 26.78 +/- 2.88 0.000% * 0.4283% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA THR 38 26.29 +/- 2.90 0.000% * 0.3392% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA THR 38 27.60 +/- 1.07 0.000% * 0.3980% (0.50 0.02 0.02) = 0.000% Distance limit 4.48 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 = 4.75, residual support = 31.8: HN THR 24 - QG2 THR 24 2.16 +/- 0.18 100.000% *100.0000% (0.78 4.75 31.80) = 100.000% kept Distance limit 4.88 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 = 3.29, residual support = 25.9: HN ILE 100 - QG1 VAL 99 2.53 +/- 0.46 95.586% * 99.6799% (0.51 3.29 25.88) = 99.985% kept HN LEU 23 - QG1 VAL 99 5.70 +/- 0.66 4.414% * 0.3201% (0.27 0.02 35.03) = 0.015% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 2965 (9.27, 0.95, 23.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2966 (9.09, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2967 (8.96, 0.95, 23.18 ppm): 6 chemical-shift based assignments, quality = 0.0876, support = 4.94, residual support = 21.4: HN ARG+ 22 - QG2 VAL 99 2.39 +/- 0.26 93.614% * 97.9334% (0.09 4.94 21.39) = 99.970% kept HN MET 97 - QG2 VAL 99 4.15 +/- 0.29 3.923% * 0.5272% (0.12 0.02 0.02) = 0.023% HN PHE 21 - QG2 VAL 99 4.47 +/- 0.18 2.343% * 0.2874% (0.06 0.02 18.58) = 0.007% HN THR 96 - QG2 VAL 99 7.87 +/- 0.32 0.083% * 0.3534% (0.08 0.02 0.02) = 0.000% HN ILE 19 - QG2 VAL 99 9.03 +/- 0.42 0.035% * 0.3534% (0.08 0.02 0.02) = 0.000% HN LEU 17 - QG2 VAL 99 14.61 +/- 0.39 0.002% * 0.5451% (0.12 0.02 0.02) = 0.000% Distance limit 5.05 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 = 4.19, residual support = 37.4: HN VAL 99 - QG2 VAL 99 2.52 +/- 0.33 99.878% * 98.7365% (0.17 4.19 37.43) = 100.000% kept HN ASP- 28 - QG2 VAL 99 8.96 +/- 0.57 0.068% * 0.1179% (0.04 0.02 0.02) = 0.000% HN ASN 76 - QG2 VAL 99 11.32 +/- 0.89 0.020% * 0.3785% (0.14 0.02 0.02) = 0.000% HN GLU- 50 - QG2 VAL 99 10.38 +/- 0.43 0.027% * 0.1179% (0.04 0.02 0.02) = 0.000% HN ALA 91 - QG2 VAL 99 14.72 +/- 0.48 0.003% * 0.3247% (0.12 0.02 0.02) = 0.000% HN GLY 114 - QG2 VAL 99 16.22 +/- 1.64 0.003% * 0.3247% (0.12 0.02 0.02) = 0.000% Distance limit 4.90 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 = 0.026, support = 1.94, residual support = 4.67: HN ASN 89 - HB3 SER 88 3.38 +/- 0.63 93.078% * 79.9045% (0.03 1.94 4.68) = 99.830% kept HN ALA 91 - HB3 SER 88 7.42 +/- 1.56 2.084% * 3.2345% (0.10 0.02 0.02) = 0.090% HN ASN 76 - HB3 SER 77 5.89 +/- 0.40 4.679% * 1.2336% (0.04 0.02 1.62) = 0.077% HN GLY 114 - HB3 SER 77 11.51 +/- 2.05 0.133% * 0.9262% (0.03 0.02 0.02) = 0.002% HN VAL 99 - HB3 SER 77 17.14 +/- 1.03 0.009% * 2.2933% (0.07 0.02 0.02) = 0.000% HN VAL 99 - HB3 SER 88 17.92 +/- 2.26 0.007% * 2.5218% (0.08 0.02 0.02) = 0.000% HN ASN 76 - HB3 SER 88 19.66 +/- 1.88 0.004% * 1.3566% (0.04 0.02 0.02) = 0.000% HN ASP- 28 - HB3 SER 88 22.25 +/- 2.69 0.002% * 2.0014% (0.06 0.02 0.02) = 0.000% HN ALA 91 - HB3 SER 77 25.38 +/- 1.59 0.001% * 2.9413% (0.09 0.02 0.02) = 0.000% HN ASN 89 - HB3 SER 77 21.56 +/- 1.75 0.003% * 0.7482% (0.02 0.02 0.02) = 0.000% HN ASP- 28 - HB3 SER 77 26.26 +/- 1.14 0.001% * 1.8200% (0.06 0.02 0.02) = 0.000% HN GLY 114 - HB3 SER 88 29.21 +/- 2.10 0.000% * 1.0185% (0.03 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 2970 (8.29, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2971 (6.90, 0.95, 23.16 ppm): 3 chemical-shift based assignments, quality = 0.11, support = 3.04, residual support = 18.6: QD PHE 21 - QG2 VAL 99 2.61 +/- 0.53 99.993% * 98.6366% (0.11 3.04 18.58) = 100.000% kept HD22 ASN 15 - QG2 VAL 99 15.87 +/- 0.71 0.003% * 0.8927% (0.15 0.02 0.02) = 0.000% HD21 ASN 119 - QG2 VAL 99 16.91 +/- 2.17 0.004% * 0.4707% (0.08 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2972 (4.80, 1.54, 23.11 ppm): 3 chemical-shift based assignments, quality = 0.896, support = 3.14, residual support = 23.2: HA LEU 23 - QG2 THR 24 3.84 +/- 0.30 99.990% * 99.3398% (0.90 3.14 23.18) = 100.000% kept HB THR 39 - QG2 THR 24 20.98 +/- 0.68 0.004% * 0.4841% (0.69 0.02 0.02) = 0.000% HA ASN 15 - QG2 THR 24 19.76 +/- 0.95 0.006% * 0.1761% (0.25 0.02 0.02) = 0.000% Distance limit 5.41 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 = 37.4: O HA VAL 99 - QG1 VAL 99 2.34 +/- 0.30 99.859% * 95.2944% (0.40 3.31 37.43) = 99.998% kept HA LYS+ 20 - QG1 VAL 99 7.64 +/- 0.38 0.098% * 1.3872% (0.97 0.02 0.02) = 0.001% HA THR 61 - QG1 VAL 99 9.30 +/- 1.33 0.029% * 0.7924% (0.56 0.02 0.02) = 0.000% HA2 GLY 30 - QG1 VAL 99 11.30 +/- 0.43 0.010% * 1.1207% (0.79 0.02 0.02) = 0.000% HA THR 39 - QG1 VAL 99 13.18 +/- 0.93 0.003% * 1.0163% (0.71 0.02 0.02) = 0.000% HA GLN 16 - QG1 VAL 99 18.40 +/- 0.45 0.001% * 0.3891% (0.27 0.02 0.02) = 0.000% Distance limit 5.19 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 = 37.4: O HA VAL 99 - QG2 VAL 99 2.51 +/- 0.19 99.329% * 96.6566% (0.15 3.31 37.43) = 99.995% kept HA LYS+ 20 - QG2 VAL 99 5.94 +/- 0.24 0.618% * 0.6849% (0.17 0.02 0.02) = 0.004% HA2 GLY 30 - QG2 VAL 99 10.15 +/- 0.30 0.025% * 0.7619% (0.19 0.02 0.02) = 0.000% HA THR 61 - QG2 VAL 99 10.82 +/- 0.98 0.019% * 0.6849% (0.17 0.02 0.02) = 0.000% HA THR 39 - QG2 VAL 99 12.57 +/- 0.59 0.007% * 0.7485% (0.19 0.02 0.02) = 0.000% HA GLN 16 - QG2 VAL 99 16.33 +/- 0.36 0.001% * 0.4632% (0.12 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2975 (4.44, 1.54, 23.11 ppm): 8 chemical-shift based assignments, quality = 0.78, support = 2.61, residual support = 31.8: O HB THR 24 - QG2 THR 24 2.17 +/- 0.01 98.282% * 97.2413% (0.78 2.61 31.80) = 99.997% kept HA ILE 100 - QG2 THR 24 5.10 +/- 1.18 1.675% * 0.1560% (0.16 0.02 0.02) = 0.003% HA GLN 102 - QG2 THR 24 8.69 +/- 1.42 0.038% * 0.1560% (0.16 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 THR 24 12.90 +/- 1.29 0.003% * 0.7135% (0.75 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 THR 24 13.50 +/- 1.16 0.002% * 0.2750% (0.29 0.02 0.02) = 0.000% HA GLU- 50 - QG2 THR 24 15.79 +/- 0.90 0.001% * 0.5764% (0.60 0.02 0.02) = 0.000% HA MET 118 - QG2 THR 24 23.13 +/- 2.05 0.000% * 0.7442% (0.78 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 24 22.44 +/- 0.85 0.000% * 0.1375% (0.14 0.02 0.02) = 0.000% Distance limit 4.03 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 = 14.9: O T HA SER 88 - HB3 SER 88 2.69 +/- 0.24 95.890% * 86.0857% (0.11 2.31 14.93) = 99.979% kept HA THR 95 - HB3 SER 88 8.05 +/- 2.55 3.531% * 0.3668% (0.06 0.02 0.02) = 0.016% HA ALA 91 - HB3 SER 88 7.98 +/- 1.98 0.522% * 0.8235% (0.12 0.02 0.02) = 0.005% HA ALA 37 - HB3 SER 88 13.48 +/- 2.51 0.015% * 0.8901% (0.13 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 77 14.31 +/- 2.11 0.007% * 0.8190% (0.12 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 77 13.82 +/- 2.15 0.008% * 0.6485% (0.10 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 77 12.16 +/- 1.44 0.020% * 0.1486% (0.02 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 77 15.85 +/- 1.32 0.003% * 0.8467% (0.13 0.02 0.02) = 0.000% T HA SER 88 - HB3 SER 77 21.51 +/- 2.37 0.001% * 0.7088% (0.11 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 77 21.42 +/- 1.36 0.000% * 0.8027% (0.12 0.02 0.02) = 0.000% T HA SER 27 - HB3 SER 88 23.71 +/- 2.80 0.000% * 0.8921% (0.13 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 77 20.75 +/- 1.54 0.001% * 0.3489% (0.05 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 24.08 +/- 2.22 0.000% * 0.8439% (0.13 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 77 20.94 +/- 2.63 0.001% * 0.2619% (0.04 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 77 21.78 +/- 1.81 0.000% * 0.3805% (0.06 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 88 24.76 +/- 2.64 0.000% * 0.5771% (0.09 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 77 24.68 +/- 1.48 0.000% * 0.5490% (0.08 0.02 0.02) = 0.000% T HA SER 27 - HB3 SER 77 27.18 +/- 1.13 0.000% * 0.8486% (0.13 0.02 0.02) = 0.000% HA ALA 91 - HB3 SER 77 27.60 +/- 1.76 0.000% * 0.7834% (0.12 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 28.39 +/- 2.32 0.000% * 0.8609% (0.13 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 88 28.27 +/- 1.90 0.000% * 0.6818% (0.10 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 88 26.09 +/- 1.55 0.000% * 0.1562% (0.02 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 31.14 +/- 2.61 0.000% * 0.4000% (0.06 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 88 34.64 +/- 2.47 0.000% * 0.2753% (0.04 0.02 0.02) = 0.000% Distance limit 5.11 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): Eliminated by volume filter. No tentative assignment possible. 14 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ILE 29 - QG2 VAL 99 8.06 +/- 0.51 27.349% * 6.6057% (0.11 0.02 0.02) = 33.854% HA VAL 65 - QG2 VAL 99 8.23 +/- 1.06 27.391% * 3.9799% (0.06 0.02 0.02) = 20.428% HD3 PRO 59 - QG2 VAL 99 8.66 +/- 0.91 19.385% * 4.7967% (0.08 0.02 0.02) = 17.424% HA VAL 94 - QG2 VAL 99 10.20 +/- 0.32 6.775% * 5.2310% (0.08 0.02 0.02) = 6.641% HA SER 85 - QG2 VAL 99 10.83 +/- 1.47 6.113% * 4.7967% (0.08 0.02 0.02) = 5.495% HA PRO 52 - QG2 VAL 99 10.85 +/- 0.59 4.795% * 4.7967% (0.08 0.02 0.02) = 4.310% HA CYS 121 - QG2 VAL 99 13.80 +/- 0.90 1.137% * 11.4366% (0.18 0.02 0.02) = 2.438% HA ASP- 36 - QG2 VAL 99 14.29 +/- 0.72 0.915% * 11.4366% (0.18 0.02 0.02) = 1.961% HA ARG+ 84 - QG2 VAL 99 12.61 +/- 0.74 1.946% * 4.7967% (0.08 0.02 0.02) = 1.749% HB3 CYS 121 - QG2 VAL 99 14.95 +/- 0.94 0.701% * 10.4639% (0.17 0.02 0.02) = 1.374% HA ALA 93 - QG2 VAL 99 12.93 +/- 0.28 1.607% * 4.3790% (0.07 0.02 0.02) = 1.319% HA LEU 90 - QG2 VAL 99 14.71 +/- 0.96 0.781% * 8.4725% (0.14 0.02 0.02) = 1.241% HA VAL 122 - QG2 VAL 99 14.48 +/- 0.84 0.808% * 7.5479% (0.12 0.02 0.02) = 1.142% HA THR 106 - QG2 VAL 99 17.13 +/- 1.11 0.296% * 11.2601% (0.18 0.02 0.02) = 0.625% Peak unassigned. Peak 2979 (4.20, 0.73, 23.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2980 (4.07, 4.07, 64.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2981 (4.09, 1.54, 23.11 ppm): 5 chemical-shift based assignments, quality = 0.942, support = 3.25, residual support = 31.8: O T HA THR 24 - QG2 THR 24 2.95 +/- 0.38 99.952% * 98.1605% (0.94 3.25 31.80) = 100.000% kept HA ALA 70 - QG2 THR 24 11.90 +/- 1.24 0.030% * 0.5290% (0.82 0.02 0.02) = 0.000% HA THR 46 - QG2 THR 24 14.54 +/- 0.76 0.009% * 0.3208% (0.50 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 24 15.82 +/- 1.23 0.007% * 0.4428% (0.69 0.02 0.02) = 0.000% HA LYS+ 63 - QG2 THR 24 18.96 +/- 1.57 0.002% * 0.5469% (0.85 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.0632, support = 0.0123, residual support = 0.0123: HB THR 95 - HB3 SER 88 8.16 +/- 2.17 35.472% * 11.0813% (0.10 0.02 0.02) = 61.276% kept T HB3 SER 85 - HB3 SER 88 7.04 +/- 2.14 62.612% * 3.6156% (0.03 0.02 0.02) = 35.290% HA THR 38 - HB3 SER 77 15.31 +/- 1.25 0.541% * 14.4116% (0.13 0.02 0.02) = 1.216% HA VAL 13 - HB3 SER 88 16.97 +/- 1.45 0.312% * 18.2699% (0.17 0.02 0.02) = 0.888% HA THR 38 - HB3 SER 88 16.02 +/- 2.34 0.319% * 14.6294% (0.14 0.02 0.02) = 0.728% HB THR 95 - HB3 SER 77 18.92 +/- 1.45 0.169% * 10.9163% (0.10 0.02 0.02) = 0.288% T HB3 SER 85 - HB3 SER 77 16.82 +/- 1.49 0.390% * 3.5618% (0.03 0.02 0.02) = 0.217% HB3 SER 49 - HB3 SER 77 18.87 +/- 1.81 0.164% * 2.7374% (0.03 0.02 0.02) = 0.070% HA VAL 13 - HB3 SER 77 30.98 +/- 1.20 0.008% * 17.9979% (0.17 0.02 0.02) = 0.022% HB3 SER 49 - HB3 SER 88 28.04 +/- 2.30 0.012% * 2.7788% (0.03 0.02 0.02) = 0.005% Distance limit 4.65 A violated in 17 structures by 3.57 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2985 (3.46, 0.95, 23.08 ppm): 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 9.14 +/- 0.51 21.679% * 21.5208% (0.30 0.02 0.02) = 30.499% HA1 GLY 71 - QG2 VAL 99 9.12 +/- 0.73 23.497% * 16.5937% (0.23 0.02 0.02) = 25.488% HD3 PRO 31 - QG2 VAL 99 10.46 +/- 0.33 9.370% * 19.4728% (0.27 0.02 0.02) = 11.928% HA ILE 48 - QG2 VAL 99 8.84 +/- 0.65 26.704% * 6.7017% (0.09 0.02 0.02) = 11.699% T HA VAL 62 - QG2 VAL 99 10.40 +/- 1.04 12.390% * 14.0462% (0.20 0.02 0.02) = 11.377% HA VAL 80 - QG2 VAL 99 11.30 +/- 0.74 6.361% * 21.6648% (0.30 0.02 0.02) = 9.009% Peak unassigned. Peak 2986 (2.96, 0.95, 23.18 ppm): 4 chemical-shift based assignments, quality = 0.0612, support = 3.53, residual support = 18.6: T HB2 PHE 21 - QG2 VAL 99 3.26 +/- 0.20 99.825% * 98.8230% (0.06 3.53 18.58) = 99.999% kept HA1 GLY 58 - QG2 VAL 99 9.74 +/- 0.64 0.165% * 0.7110% (0.08 0.02 0.02) = 0.001% T HE3 LYS+ 113 - QG2 VAL 99 17.19 +/- 2.41 0.009% * 0.2472% (0.03 0.02 0.02) = 0.000% T HE2 LYS+ 117 - QG2 VAL 99 23.00 +/- 2.75 0.001% * 0.2188% (0.02 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 2987 (2.75, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2988 (2.18, 1.01, 23.12 ppm): 15 chemical-shift based assignments, quality = 0.99, support = 2.89, residual support = 37.4: O HB VAL 99 - QG1 VAL 99 2.12 +/- 0.02 99.783% * 93.8221% (0.99 2.89 37.43) = 99.999% kept HG2 GLN 102 - QG1 VAL 99 6.93 +/- 1.13 0.121% * 0.5638% (0.86 0.02 0.02) = 0.001% HG2 GLU- 64 - QG1 VAL 99 9.89 +/- 1.46 0.014% * 0.6480% (0.99 0.02 0.02) = 0.000% HA1 GLY 58 - QG1 VAL 99 7.83 +/- 0.67 0.044% * 0.2076% (0.32 0.02 0.02) = 0.000% HG3 GLU- 64 - QG1 VAL 99 10.08 +/- 1.72 0.015% * 0.5693% (0.87 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 99 11.37 +/- 0.98 0.005% * 0.6388% (0.98 0.02 0.02) = 0.000% HB3 GLU- 75 - QG1 VAL 99 9.81 +/- 1.11 0.013% * 0.1962% (0.30 0.02 0.02) = 0.000% HB3 PRO 104 - QG1 VAL 99 14.06 +/- 0.72 0.001% * 0.6442% (0.98 0.02 0.02) = 0.000% HB2 ASP- 82 - QG1 VAL 99 15.82 +/- 1.50 0.001% * 0.5829% (0.89 0.02 0.02) = 0.000% HG2 PRO 104 - QG1 VAL 99 13.80 +/- 0.88 0.001% * 0.2672% (0.41 0.02 0.02) = 0.000% HB3 PRO 35 - QG1 VAL 99 18.20 +/- 1.09 0.000% * 0.4291% (0.66 0.02 0.02) = 0.000% HG2 GLN 16 - QG1 VAL 99 19.51 +/- 0.80 0.000% * 0.6370% (0.97 0.02 0.02) = 0.000% HG3 GLN 16 - QG1 VAL 99 19.35 +/- 1.00 0.000% * 0.2217% (0.34 0.02 0.02) = 0.000% HG2 MET 126 - QG1 VAL 99 23.19 +/- 2.18 0.000% * 0.4719% (0.72 0.02 0.02) = 0.000% HG3 MET 126 - QG1 VAL 99 23.08 +/- 2.05 0.000% * 0.1003% (0.15 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2989 (2.19, 0.95, 23.16 ppm): 17 chemical-shift based assignments, quality = 0.143, support = 3.0, residual support = 37.4: O T HB VAL 99 - QG2 VAL 99 2.11 +/- 0.02 93.524% * 93.5405% (0.14 3.00 37.43) = 99.990% kept T HG3 MET 97 - QG2 VAL 99 4.15 +/- 0.87 6.421% * 0.1337% (0.03 0.02 0.02) = 0.010% T HG2 GLN 102 - QG2 VAL 99 9.09 +/- 0.94 0.018% * 0.4640% (0.11 0.02 0.02) = 0.000% HG2 GLU- 64 - QG2 VAL 99 11.68 +/- 1.21 0.004% * 0.6755% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 99 9.74 +/- 0.64 0.011% * 0.2212% (0.05 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 99 11.78 +/- 1.36 0.004% * 0.5682% (0.13 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 99 11.89 +/- 0.71 0.003% * 0.6669% (0.15 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 99 10.47 +/- 0.73 0.007% * 0.1776% (0.04 0.02 0.02) = 0.000% HB2 GLU- 50 - QG2 VAL 99 10.50 +/- 0.44 0.006% * 0.0914% (0.02 0.02 0.02) = 0.000% HB2 ASP- 82 - QG2 VAL 99 15.14 +/- 1.11 0.001% * 0.4905% (0.11 0.02 0.02) = 0.000% HB3 PRO 104 - QG2 VAL 99 16.26 +/- 0.69 0.000% * 0.6058% (0.14 0.02 0.02) = 0.000% T HG2 GLN 16 - QG2 VAL 99 17.54 +/- 0.72 0.000% * 0.5860% (0.13 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 VAL 99 16.94 +/- 0.73 0.000% * 0.4611% (0.11 0.02 0.02) = 0.000% T HG3 GLN 16 - QG2 VAL 99 17.37 +/- 0.92 0.000% * 0.3554% (0.08 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 99 16.00 +/- 0.78 0.001% * 0.1684% (0.04 0.02 0.02) = 0.000% T HG2 MET 126 - QG2 VAL 99 23.20 +/- 2.25 0.000% * 0.6058% (0.14 0.02 0.02) = 0.000% T HG3 MET 126 - QG2 VAL 99 23.07 +/- 2.25 0.000% * 0.1878% (0.04 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2991 (2.01, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2996 (1.67, 0.95, 23.18 ppm): 9 chemical-shift based assignments, quality = 0.0591, support = 3.99, residual support = 21.2: HB3 ARG+ 22 - QG2 VAL 99 3.91 +/- 0.31 60.529% * 93.4787% (0.06 4.02 21.39) = 99.346% kept HB3 MET 97 - QG2 VAL 99 4.35 +/- 0.23 33.992% * 0.9562% (0.12 0.02 0.02) = 0.571% HB ILE 100 - QG2 VAL 99 6.22 +/- 0.23 3.939% * 0.9373% (0.12 0.02 25.88) = 0.065% HB3 LYS+ 66 - QG2 VAL 99 8.50 +/- 0.81 0.684% * 0.9228% (0.12 0.02 0.02) = 0.011% HG13 ILE 19 - QG2 VAL 99 8.44 +/- 0.63 0.681% * 0.4287% (0.05 0.02 0.02) = 0.005% HG3 ARG+ 84 - QG2 VAL 99 11.13 +/- 0.90 0.135% * 0.9045% (0.12 0.02 0.02) = 0.002% HD3 LYS+ 55 - QG2 VAL 99 15.18 +/- 1.38 0.025% * 0.5414% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 81 - QG2 VAL 99 16.13 +/- 0.77 0.013% * 0.8827% (0.11 0.02 0.02) = 0.000% HB3 MET 126 - QG2 VAL 99 23.13 +/- 2.04 0.002% * 0.9477% (0.12 0.02 0.02) = 0.000% Distance limit 5.10 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. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 60 - QG1 VAL 99 7.57 +/- 1.85 66.791% * 5.5216% (0.17 0.02 0.02) = 48.142% HB ILE 19 - QG1 VAL 99 9.40 +/- 0.81 20.043% * 7.7575% (0.24 0.02 0.02) = 20.297% HG2 LYS+ 110 - QG1 VAL 99 12.59 +/- 2.20 5.207% * 16.9228% (0.52 0.02 0.02) = 11.502% HB3 LYS+ 32 - QG1 VAL 99 12.85 +/- 0.84 3.046% * 25.7559% (0.79 0.02 0.02) = 10.242% HD3 LYS+ 32 - QG1 VAL 99 13.43 +/- 1.16 2.281% * 25.0225% (0.77 0.02 0.02) = 7.452% HG LEU 17 - QG1 VAL 99 14.86 +/- 0.72 1.323% * 6.9572% (0.21 0.02 0.02) = 1.202% HG3 LYS+ 78 - QG1 VAL 99 15.76 +/- 1.30 0.948% * 7.7575% (0.24 0.02 0.02) = 0.960% HD3 LYS+ 81 - QG1 VAL 99 18.48 +/- 0.92 0.361% * 4.3050% (0.13 0.02 0.02) = 0.203% Peak unassigned. Peak 2999 (1.55, 1.54, 23.11 ppm): 1 diagonal assignment: QG2 THR 24 - QG2 THR 24 (0.93) kept Peak 3002 (1.58, 1.02, 23.15 ppm): 10 chemical-shift based assignments, quality = 0.216, support = 0.0105, residual support = 0.0105: HD3 LYS+ 60 - QG1 VAL 99 7.57 +/- 1.85 40.015% * 11.4653% (0.41 0.02 0.02) = 52.439% kept HG12 ILE 29 - QG1 VAL 99 7.35 +/- 0.99 40.288% * 4.8517% (0.17 0.02 0.02) = 22.341% HB ILE 19 - QG1 VAL 99 9.40 +/- 0.81 9.554% * 14.0974% (0.51 0.02 0.02) = 15.395% HB3 LYS+ 32 - QG1 VAL 99 12.85 +/- 0.84 1.409% * 21.0308% (0.76 0.02 0.02) = 3.388% QB ALA 42 - QG1 VAL 99 10.55 +/- 0.82 4.454% * 4.8517% (0.17 0.02 0.02) = 2.470% HD3 LYS+ 32 - QG1 VAL 99 13.43 +/- 1.16 1.104% * 11.4653% (0.41 0.02 0.02) = 1.447% HG2 LYS+ 110 - QG1 VAL 99 12.59 +/- 2.20 2.299% * 5.4339% (0.20 0.02 0.02) = 1.428% HG LEU 17 - QG1 VAL 99 14.86 +/- 0.72 0.562% * 13.2175% (0.47 0.02 0.02) = 0.850% HD3 LYS+ 81 - QG1 VAL 99 18.48 +/- 0.92 0.155% * 9.7701% (0.35 0.02 0.02) = 0.173% HB3 LEU 90 - QG1 VAL 99 18.40 +/- 1.00 0.160% * 3.8165% (0.14 0.02 0.02) = 0.070% Distance limit 5.50 A violated in 19 structures by 2.09 A, eliminated. Peak unassigned. Peak 3004 (1.46, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3015 (1.00, 1.01, 23.12 ppm): 1 diagonal assignment: QG1 VAL 99 - QG1 VAL 99 (0.88) kept Peak 3016 (0.95, 0.95, 23.15 ppm): 1 diagonal assignment: QG2 VAL 99 - QG2 VAL 99 (0.11) kept Peak 3020 (0.74, 1.01, 23.14 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD1 ILE 68 - QG1 VAL 99 6.16 +/- 0.86 19.604% * 19.9419% (0.88 0.02 0.02) = 30.794% HG3 LYS+ 66 - QG1 VAL 99 7.09 +/- 1.81 13.727% * 22.0392% (0.97 0.02 0.02) = 23.829% QG2 ILE 101 - QG1 VAL 99 5.38 +/- 0.39 36.709% * 8.2085% (0.36 0.02 0.33) = 23.735% HG3 LYS+ 44 - QG1 VAL 99 6.11 +/- 1.42 23.899% * 7.5849% (0.33 0.02 0.02) = 14.279% QG1 VAL 40 - QG1 VAL 99 8.46 +/- 0.91 2.612% * 19.2881% (0.85 0.02 0.02) = 3.969% QG2 ILE 48 - QG1 VAL 99 8.29 +/- 0.96 2.903% * 12.9683% (0.57 0.02 0.02) = 2.965% HG LEU 74 - QG1 VAL 99 10.79 +/- 0.84 0.546% * 9.9691% (0.44 0.02 0.02) = 0.429% Peak unassigned. Peak 3021 (0.74, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3023 (0.59, 0.58, 23.10 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.27) kept Peak 3024 (0.58, 1.01, 23.13 ppm): 3 chemical-shift based assignments, quality = 0.747, support = 1.83, residual support = 35.0: QD1 LEU 23 - QG1 VAL 99 2.33 +/- 0.33 91.216% * 98.1170% (0.75 1.83 35.03) = 99.938% kept T QD1 ILE 101 - QG1 VAL 99 3.85 +/- 0.64 8.778% * 0.6276% (0.44 0.02 0.33) = 0.062% QG2 VAL 122 - QG1 VAL 99 12.14 +/- 0.57 0.006% * 1.2554% (0.88 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 3025 (0.57, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3026 (0.12, 1.01, 23.14 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 0.02, residual support = 0.02: QG2 VAL 47 - QG1 VAL 99 3.65 +/- 0.98 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Distance limit 5.21 A violated in 2 structures by 0.10 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3040 (2.49, 5.29, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3045 (7.01, 5.32, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3049 (0.92, 5.26, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3050 (4.16, 5.35, 62.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3051 (4.15, 5.44, 62.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3052 (4.13, 5.42, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3053 (4.03, 5.31, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3054 (2.69, 5.30, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3055 (4.17, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3056 (0.93, 5.78, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3057 (0.93, 5.67, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3058 (0.93, 5.64, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3059 (0.92, 5.50, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3060 (0.92, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3061 (4.32, 5.51, 61.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3062 (4.33, 5.34, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3063 (4.32, 5.37, 61.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3064 (4.32, 5.26, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3065 (2.06, 5.30, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3066 (3.63, 5.31, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3067 (1.34, 5.35, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3068 (5.37, 5.36, 60.03 ppm): 1 diagonal assignment: HA THR 79 - HA THR 79 (0.93) kept Peak 3069 (4.73, 5.37, 60.01 ppm): 6 chemical-shift based assignments, quality = 0.522, support = 0.75, residual support = 0.75: HA THR 39 - HA THR 79 4.48 +/- 0.91 99.662% * 89.6314% (0.52 0.75 0.75) = 99.992% kept HA LYS+ 20 - HA THR 79 16.12 +/- 1.07 0.073% * 4.0743% (0.89 0.02 0.02) = 0.003% HA THR 61 - HA THR 79 15.12 +/- 1.12 0.105% * 1.7050% (0.37 0.02 0.02) = 0.002% HA VAL 99 - HA THR 79 14.95 +/- 0.75 0.131% * 1.1328% (0.25 0.02 0.02) = 0.002% HA2 GLY 30 - HA THR 79 21.42 +/- 1.06 0.013% * 2.7555% (0.60 0.02 0.02) = 0.000% HA GLN 16 - HA THR 79 20.62 +/- 1.21 0.017% * 0.7010% (0.15 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 6 structures by 0.21 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3070 (4.49, 5.37, 60.01 ppm): 8 chemical-shift based assignments, quality = 0.821, support = 2.27, residual support = 22.6: O HB THR 79 - HA THR 79 2.52 +/- 0.04 99.647% * 95.8778% (0.82 2.27 22.58) = 99.996% kept HA SER 77 - HA THR 79 6.54 +/- 0.35 0.346% * 1.0131% (0.98 0.02 0.02) = 0.004% HA CYS 123 - HA THR 79 17.21 +/- 2.27 0.002% * 1.0131% (0.98 0.02 0.02) = 0.000% HA MET 126 - HA THR 79 21.74 +/- 6.16 0.002% * 0.4931% (0.48 0.02 0.02) = 0.000% HB THR 46 - HA THR 79 14.97 +/- 1.23 0.003% * 0.2817% (0.27 0.02 0.02) = 0.000% HA LYS+ 32 - HA THR 79 18.78 +/- 0.99 0.001% * 0.6959% (0.68 0.02 0.02) = 0.000% HA ILE 100 - HA THR 79 18.80 +/- 0.66 0.001% * 0.3127% (0.30 0.02 0.02) = 0.000% HA GLN 102 - HA THR 79 21.43 +/- 0.94 0.000% * 0.3127% (0.30 0.02 0.02) = 0.000% Distance limit 4.82 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 = 3.36, residual support = 22.6: O QG2 THR 79 - HA THR 79 3.15 +/- 0.27 99.895% * 99.3758% (0.89 3.36 22.58) = 100.000% kept QG2 THR 95 - HA THR 79 10.66 +/- 0.97 0.089% * 0.2439% (0.37 0.02 0.02) = 0.000% QG2 THR 61 - HA THR 79 14.47 +/- 1.07 0.013% * 0.2888% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA THR 79 17.97 +/- 1.17 0.004% * 0.0915% (0.14 0.02 0.02) = 0.000% Distance limit 4.82 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 = 3.15, residual support = 19.8: O HN VAL 80 - HA THR 79 2.53 +/- 0.03 99.697% * 98.5049% (0.52 3.15 19.81) = 99.998% kept HN THR 39 - HA THR 79 7.11 +/- 1.02 0.299% * 0.6101% (0.51 0.02 0.75) = 0.002% HN VAL 73 - HA THR 79 16.54 +/- 0.93 0.001% * 0.6595% (0.55 0.02 0.02) = 0.000% HN LYS+ 20 - HA THR 79 15.04 +/- 1.01 0.002% * 0.2255% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3074 (5.78, 5.26, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3075 (6.70, 5.31, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3110 (8.96, 5.27, 55.99 ppm): 6 chemical-shift based assignments, quality = 0.745, support = 2.3, residual support = 5.6: O HN ARG+ 22 - HA PHE 21 2.21 +/- 0.01 76.663% * 95.8585% (0.75 2.31 5.61) = 99.755% kept HN MET 97 - HA PHE 21 3.26 +/- 0.35 8.920% * 1.0295% (0.92 0.02 0.28) = 0.125% O HN PHE 21 - HA PHE 21 2.92 +/- 0.01 14.333% * 0.6161% (0.55 0.02 42.03) = 0.120% HN THR 96 - HA PHE 21 7.43 +/- 0.36 0.055% * 0.7475% (0.67 0.02 0.02) = 0.001% HN ILE 19 - HA PHE 21 8.27 +/- 0.12 0.028% * 0.6601% (0.59 0.02 3.56) = 0.000% HN LEU 17 - HA PHE 21 14.94 +/- 0.08 0.001% * 1.0883% (0.98 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3111 (5.28, 5.27, 56.01 ppm): 1 diagonal assignment: HA PHE 21 - HA PHE 21 (0.89) kept Peak 3121 (0.93, 5.27, 55.83 ppm): 12 chemical-shift based assignments, quality = 0.172, support = 3.45, residual support = 18.6: QG2 VAL 99 - HA PHE 21 2.47 +/- 0.31 96.548% * 84.7371% (0.17 3.45 18.58) = 99.951% kept QG2 ILE 29 - HA PHE 21 4.76 +/- 0.65 3.368% * 1.1440% (0.40 0.02 43.60) = 0.047% QD1 LEU 17 - HA PHE 21 10.21 +/- 0.85 0.026% * 1.7685% (0.62 0.02 0.02) = 0.001% HG12 ILE 68 - HA PHE 21 10.99 +/- 0.98 0.016% * 1.5340% (0.54 0.02 0.02) = 0.000% QG2 VAL 80 - HA PHE 21 11.25 +/- 1.24 0.017% * 1.2148% (0.42 0.02 0.02) = 0.000% QG2 VAL 62 - HA PHE 21 12.16 +/- 0.99 0.012% * 1.4161% (0.50 0.02 0.02) = 0.000% QG2 VAL 73 - HA PHE 21 13.43 +/- 1.21 0.005% * 1.2148% (0.42 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA PHE 21 14.85 +/- 1.54 0.004% * 1.7528% (0.61 0.02 0.02) = 0.000% QG1 VAL 105 - HA PHE 21 17.46 +/- 1.78 0.001% * 1.7645% (0.62 0.02 0.02) = 0.000% QG2 VAL 105 - HA PHE 21 18.00 +/- 1.55 0.001% * 1.7645% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA PHE 21 19.44 +/- 2.95 0.001% * 1.4161% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA PHE 21 27.64 +/- 3.19 0.000% * 0.2729% (0.10 0.02 0.02) = 0.000% Distance limit 5.13 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 = 4.33, residual support = 30.0: O HN ILE 29 - HA ASP- 28 2.44 +/- 0.07 92.691% * 99.7941% (0.66 4.33 30.05) = 99.984% kept HN LEU 23 - HA ASP- 28 3.81 +/- 0.30 7.309% * 0.2059% (0.29 0.02 0.02) = 0.016% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 3148 (5.98, 5.98, 53.57 ppm): 1 diagonal assignment: HA ASP- 28 - HA ASP- 28 (0.85) kept Peak 3149 (5.20, 5.97, 53.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3165 (2.38, 5.97, 53.61 ppm): 7 chemical-shift based assignments, quality = 0.683, support = 3.59, residual support = 37.2: O T HB3 ASP- 28 - HA ASP- 28 2.72 +/- 0.15 99.976% * 97.4107% (0.68 3.59 37.15) = 100.000% kept HB3 GLU- 50 - HA ASP- 28 12.39 +/- 0.58 0.012% * 0.5093% (0.64 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 28 13.60 +/- 0.81 0.007% * 0.4108% (0.52 0.02 0.02) = 0.000% HG3 GLU- 50 - HA ASP- 28 14.97 +/- 0.62 0.004% * 0.1632% (0.21 0.02 0.02) = 0.000% HB3 PRO 35 - HA ASP- 28 22.44 +/- 0.50 0.000% * 0.4990% (0.63 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 28 22.23 +/- 0.98 0.000% * 0.4198% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 78 - HA ASP- 28 23.92 +/- 1.19 0.000% * 0.5871% (0.74 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 3166 (2.14, 5.98, 53.56 ppm): 14 chemical-shift based assignments, quality = 0.947, support = 3.0, residual support = 37.2: O T HB2 ASP- 28 - HA ASP- 28 2.36 +/- 0.21 99.966% * 95.0805% (0.95 3.00 37.15) = 100.000% kept HB VAL 47 - HA ASP- 28 10.88 +/- 1.44 0.023% * 0.4137% (0.62 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 28 13.60 +/- 0.81 0.004% * 0.1602% (0.24 0.02 0.02) = 0.000% HG2 GLU- 45 - HA ASP- 28 17.48 +/- 0.62 0.001% * 0.5121% (0.77 0.02 0.02) = 0.000% HB3 LEU 43 - HA ASP- 28 13.65 +/- 1.18 0.003% * 0.1120% (0.17 0.02 0.02) = 0.000% HG3 GLU- 64 - HA ASP- 28 20.10 +/- 1.54 0.000% * 0.6312% (0.94 0.02 0.02) = 0.000% HB VAL 87 - HA ASP- 28 17.35 +/- 1.45 0.001% * 0.2181% (0.33 0.02 0.02) = 0.000% HG2 GLU- 64 - HA ASP- 28 20.10 +/- 1.50 0.000% * 0.4678% (0.70 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ASP- 28 20.63 +/- 0.94 0.000% * 0.4835% (0.72 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 28 22.23 +/- 0.98 0.000% * 0.5863% (0.88 0.02 0.02) = 0.000% HB VAL 105 - HA ASP- 28 21.73 +/- 2.60 0.000% * 0.3879% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA ASP- 28 24.00 +/- 1.31 0.000% * 0.5121% (0.77 0.02 0.02) = 0.000% HB3 PRO 35 - HA ASP- 28 22.44 +/- 0.50 0.000% * 0.2921% (0.44 0.02 0.02) = 0.000% HG2 PRO 104 - HA ASP- 28 22.00 +/- 0.98 0.000% * 0.1424% (0.21 0.02 0.02) = 0.000% Distance limit 4.99 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 = 4.76, residual support = 28.7: O HN ILE 68 - HA LEU 67 2.39 +/- 0.03 99.983% * 99.1021% (0.43 4.76 28.71) = 100.000% kept HN GLN 102 - HA LEU 67 10.31 +/- 0.59 0.017% * 0.1638% (0.17 0.02 0.02) = 0.000% HN ASP- 36 - HA LEU 67 19.21 +/- 0.82 0.000% * 0.7341% (0.76 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 3168 (5.57, 5.57, 52.76 ppm): 1 diagonal assignment: HA LEU 67 - HA LEU 67 (0.76) kept Peak 3173 (1.21, 5.56, 52.82 ppm): 2 chemical-shift based assignments, quality = 0.842, support = 4.97, residual support = 75.8: O T HB2 LEU 67 - HA LEU 67 2.52 +/- 0.17 99.243% * 99.7518% (0.84 4.97 75.77) = 99.998% kept HG12 ILE 100 - HA LEU 67 6.54 +/- 1.41 0.757% * 0.2482% (0.52 0.02 0.02) = 0.002% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 3174 (0.91, 5.57, 52.81 ppm): 14 chemical-shift based assignments, quality = 0.791, support = 6.25, residual support = 75.7: QD1 LEU 67 - HA LEU 67 3.46 +/- 0.08 82.616% * 97.5548% (0.79 6.25 75.77) = 99.952% kept HG12 ILE 68 - HA LEU 67 5.14 +/- 0.63 10.907% * 0.1969% (0.50 0.02 28.71) = 0.027% QG2 VAL 40 - HA LEU 67 6.01 +/- 0.70 3.837% * 0.2658% (0.67 0.02 0.02) = 0.013% QG1 VAL 47 - HA LEU 67 6.61 +/- 0.70 2.064% * 0.2906% (0.74 0.02 0.02) = 0.007% QG2 VAL 80 - HA LEU 67 10.09 +/- 1.17 0.170% * 0.2658% (0.67 0.02 0.02) = 0.001% QG1 VAL 80 - HA LEU 67 10.42 +/- 0.94 0.134% * 0.1430% (0.36 0.02 0.02) = 0.000% QG2 VAL 87 - HA LEU 67 11.78 +/- 0.88 0.060% * 0.2658% (0.67 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA LEU 67 11.65 +/- 1.29 0.081% * 0.1187% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA LEU 67 13.64 +/- 2.39 0.039% * 0.2250% (0.57 0.02 0.02) = 0.000% QD1 LEU 17 - HA LEU 67 12.99 +/- 0.55 0.030% * 0.0967% (0.25 0.02 0.02) = 0.000% QG2 VAL 125 - HA LEU 67 13.57 +/- 1.60 0.030% * 0.0537% (0.14 0.02 0.02) = 0.000% QG1 VAL 105 - HA LEU 67 14.81 +/- 1.24 0.016% * 0.0867% (0.22 0.02 0.02) = 0.000% QG2 VAL 105 - HA LEU 67 15.52 +/- 1.35 0.013% * 0.1074% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LEU 67 19.94 +/- 2.82 0.004% * 0.3291% (0.83 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 3178 (-0.10, 5.28, 51.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3182 (9.54, 5.30, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3183 (8.71, 5.26, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3184 (6.10, 5.31, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3191 (1.59, 5.30, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3192 (1.21, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3193 (0.78, 5.28, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3194 (0.01, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3196 (5.54, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3197 (2.97, 5.32, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3198 (6.87, 5.30, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3199 (4.70, 5.29, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3200 (3.30, 5.32, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3201 (0.89, 5.29, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3202 (8.72, 5.32, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3203 (9.28, 5.30, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3204 (7.82, 5.29, 42.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3216 (8.27, 5.30, 41.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3220 (6.60, 5.30, 39.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3221 (7.72, 5.34, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3222 (6.25, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3229 (1.99, 5.29, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3231 (4.85, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3244 (7.02, 5.34, 34.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3249 (8.28, 5.33, 72.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3250 (4.93, 5.30, 71.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3260 (9.49, 5.29, 29.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3273 (4.73, 5.29, 27.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3274 (9.50, 5.33, 26.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3298 (0.82, 0.82, 21.27 ppm): 2 diagonal assignments: QG1 VAL 94 - QG1 VAL 94 (0.46) kept QG2 VAL 13 - QG2 VAL 13 (0.05) Peak 3299 (0.70, 0.70, 21.32 ppm): 2 diagonal assignments: QG2 THR 96 - QG2 THR 96 (0.66) kept QG2 VAL 94 - QG2 VAL 94 (0.10) 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: Peak unassigned. Peak 3303 (0.86, 0.86, 17.88 ppm): 1 diagonal assignment: QG2 ILE 100 - QG2 ILE 100 (0.34) kept Peak 3304 (2.06, 0.71, 17.86 ppm): 32 chemical-shift based assignments, quality = 0.838, support = 6.43, residual support = 141.5: O HB ILE 101 - QG2 ILE 101 2.12 +/- 0.01 98.753% * 96.6828% (0.84 6.43 141.45) = 99.999% kept HA1 GLY 58 - QG2 ILE 101 5.34 +/- 0.58 0.609% * 0.0541% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 ILE 68 7.18 +/- 0.65 0.081% * 0.1197% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 ILE 68 8.61 +/- 2.12 0.173% * 0.0558% (0.16 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 ILE 68 7.32 +/- 0.30 0.060% * 0.1413% (0.39 0.02 0.95) = 0.000% HB2 LYS+ 110 - QG2 ILE 68 8.30 +/- 2.28 0.103% * 0.0454% (0.13 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 ILE 68 9.29 +/- 3.08 0.064% * 0.0558% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 ILE 68 8.46 +/- 2.06 0.079% * 0.0286% (0.08 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 ILE 101 10.09 +/- 1.01 0.010% * 0.1535% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 120 - QG2 ILE 68 10.85 +/- 1.80 0.010% * 0.1187% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 ILE 101 12.46 +/- 2.98 0.010% * 0.1143% (0.32 0.02 0.02) = 0.000% HB ILE 101 - QG2 ILE 68 10.48 +/- 0.65 0.007% * 0.1466% (0.41 0.02 0.02) = 0.000% HG2 GLU- 64 - QG2 ILE 101 9.67 +/- 1.12 0.014% * 0.0513% (0.14 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 ILE 101 12.63 +/- 0.68 0.002% * 0.2899% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 ILE 101 11.80 +/- 1.99 0.006% * 0.0932% (0.26 0.02 0.02) = 0.000% HB VAL 62 - QG2 ILE 101 13.56 +/- 0.76 0.002% * 0.3235% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 ILE 101 11.74 +/- 1.90 0.006% * 0.0587% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 ILE 101 13.88 +/- 0.71 0.001% * 0.2456% (0.68 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 ILE 101 13.85 +/- 0.42 0.001% * 0.2033% (0.57 0.02 0.02) = 0.000% HB VAL 62 - QG2 ILE 68 15.69 +/- 0.75 0.001% * 0.1577% (0.44 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 ILE 68 14.01 +/- 0.49 0.001% * 0.0748% (0.21 0.02 0.02) = 0.000% HB VAL 125 - QG2 ILE 68 13.60 +/- 1.95 0.002% * 0.0364% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 120 - QG2 ILE 101 18.25 +/- 1.33 0.000% * 0.2434% (0.68 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 ILE 68 16.34 +/- 0.90 0.001% * 0.0991% (0.28 0.02 0.02) = 0.000% HG2 GLU- 64 - QG2 ILE 68 13.56 +/- 0.93 0.002% * 0.0250% (0.07 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 ILE 101 18.26 +/- 2.64 0.000% * 0.1143% (0.32 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 ILE 68 15.03 +/- 0.79 0.001% * 0.0264% (0.07 0.02 0.02) = 0.000% HB2 MET 118 - QG2 ILE 68 16.05 +/- 2.03 0.001% * 0.0221% (0.06 0.02 0.02) = 0.000% HB VAL 125 - QG2 ILE 101 21.71 +/- 1.97 0.000% * 0.0746% (0.21 0.02 0.02) = 0.000% HB2 MET 118 - QG2 ILE 101 21.11 +/- 2.45 0.000% * 0.0454% (0.13 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 ILE 68 20.81 +/- 0.97 0.000% * 0.0323% (0.09 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 ILE 101 23.81 +/- 0.69 0.000% * 0.0663% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 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 = 6.14, residual support = 67.8: HN ILE 29 - QG2 ILE 29 2.86 +/- 0.40 99.241% * 99.8148% (0.92 6.14 67.76) = 99.999% kept HN LEU 23 - QG2 ILE 29 6.51 +/- 0.83 0.759% * 0.1852% (0.52 0.02 2.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3306 (0.91, 3.93, 56.31 ppm): 14 chemical-shift based assignments, quality = 0.688, support = 2.98, residual support = 34.8: QD1 LEU 67 - HA LEU 74 4.27 +/- 0.17 94.286% * 93.9756% (0.69 2.98 34.78) = 99.965% kept HG12 ILE 68 - HA LEU 74 7.82 +/- 0.71 3.114% * 0.5998% (0.65 0.02 7.52) = 0.021% QG2 VAL 40 - HA LEU 74 9.86 +/- 0.57 0.707% * 0.5010% (0.55 0.02 0.02) = 0.004% HB2 ARG+ 84 - HA LEU 74 9.75 +/- 1.01 0.853% * 0.4020% (0.44 0.02 1.08) = 0.004% QG2 VAL 80 - HA LEU 74 11.94 +/- 1.14 0.258% * 0.7407% (0.81 0.02 0.02) = 0.002% HG3 LYS+ 110 - HA LEU 74 12.65 +/- 1.41 0.179% * 0.6614% (0.72 0.02 0.02) = 0.001% QG1 VAL 47 - HA LEU 74 13.17 +/- 0.47 0.116% * 0.5674% (0.62 0.02 0.02) = 0.001% QG1 VAL 80 - HA LEU 74 12.08 +/- 0.74 0.200% * 0.2296% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 117 - HA LEU 74 16.07 +/- 2.51 0.066% * 0.6899% (0.75 0.02 0.02) = 0.001% QG2 VAL 87 - HA LEU 74 13.91 +/- 0.79 0.087% * 0.5010% (0.55 0.02 0.02) = 0.000% QD1 LEU 17 - HA LEU 74 16.20 +/- 0.88 0.034% * 0.3396% (0.37 0.02 0.02) = 0.000% QG2 VAL 105 - HA LEU 74 18.22 +/- 1.76 0.021% * 0.3703% (0.40 0.02 0.02) = 0.000% QG1 VAL 105 - HA LEU 74 17.50 +/- 1.15 0.023% * 0.3100% (0.34 0.02 0.02) = 0.000% QG2 VAL 62 - HA LEU 74 14.98 +/- 0.79 0.055% * 0.1118% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.678, support = 1.86, residual support = 2.49: HG2 PRO 112 - HA LEU 74 4.35 +/- 0.46 96.755% * 94.0851% (0.68 1.87 2.49) = 99.967% kept HB2 LYS+ 78 - HA LEU 74 8.58 +/- 1.09 3.220% * 0.9207% (0.62 0.02 0.02) = 0.033% HA1 GLY 58 - HA LEU 74 20.85 +/- 0.64 0.009% * 0.9032% (0.61 0.02 0.02) = 0.000% HB3 GLU- 50 - HA LEU 74 23.13 +/- 0.55 0.005% * 1.2679% (0.85 0.02 0.02) = 0.000% HB3 PRO 35 - HA LEU 74 24.41 +/- 1.31 0.004% * 1.1979% (0.80 0.02 0.02) = 0.000% HG3 GLU- 50 - HA LEU 74 25.05 +/- 0.63 0.003% * 1.0243% (0.69 0.02 0.02) = 0.000% HB3 ASP- 28 - HA LEU 74 23.28 +/- 1.04 0.005% * 0.6009% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3308 (4.00, 0.69, 14.32 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 1.5, residual support = 13.0: T HB THR 95 - QD1 ILE 19 4.18 +/- 0.31 90.483% * 97.0218% (0.89 1.50 13.03) = 99.888% kept HA THR 38 - QD1 ILE 19 6.49 +/- 0.57 8.384% * 1.0475% (0.72 0.02 0.02) = 0.100% HA1 GLY 92 - QD1 ILE 19 9.34 +/- 0.49 0.765% * 1.2049% (0.83 0.02 0.02) = 0.010% HA VAL 13 - QD1 ILE 19 11.95 +/- 1.03 0.221% * 0.4920% (0.34 0.02 0.02) = 0.001% HB THR 95 - QD1 ILE 68 12.90 +/- 0.49 0.114% * 0.0749% (0.05 0.02 0.02) = 0.000% HA THR 38 - QD1 ILE 68 16.66 +/- 0.78 0.024% * 0.0606% (0.04 0.02 0.02) = 0.000% HA1 GLY 92 - QD1 ILE 68 20.87 +/- 0.39 0.006% * 0.0698% (0.05 0.02 0.02) = 0.000% HA VAL 13 - QD1 ILE 68 25.26 +/- 0.80 0.002% * 0.0285% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 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): 4 chemical-shift based assignments, quality = 0.194, support = 0.997, residual support = 0.995: HB2 HIS+ 98 - QD1 ILE 100 4.31 +/- 0.86 95.921% * 85.3472% (0.19 1.00 1.00) = 99.743% kept HE3 LYS+ 60 - QD1 ILE 100 8.97 +/- 1.76 3.292% * 5.2315% (0.60 0.02 0.02) = 0.210% HA1 GLY 58 - QD1 ILE 100 11.33 +/- 0.70 0.514% * 5.2228% (0.60 0.02 0.02) = 0.033% HB2 CYS 121 - QD1 ILE 100 12.46 +/- 1.07 0.273% * 4.1984% (0.48 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3311 (0.83, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3312 (0.84, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3313 (1.97, 3.61, 50.61 ppm): 30 chemical-shift based assignments, quality = 0.266, support = 2.47, residual support = 34.2: O HG3 PRO 104 - HD2 PRO 104 2.73 +/- 0.25 26.595% * 60.5614% (0.37 3.44 47.50) = 71.963% kept O T HG2 PRO 112 - HD2 PRO 112 2.84 +/- 0.12 17.648% * 35.3752% (0.17 4.43 28.41) = 27.893% HB VAL 73 - HD2 PRO 112 4.11 +/- 0.99 5.105% * 0.3512% (0.37 0.02 2.55) = 0.080% O HG3 PRO 31 - HD2 PRO 31 2.48 +/- 0.28 45.402% * 0.0249% (0.03 0.02 29.99) = 0.050% HB2 GLU- 75 - HD2 PRO 112 3.95 +/- 0.59 5.171% * 0.0542% (0.06 0.02 5.24) = 0.013% HB3 GLU- 109 - HD2 PRO 112 9.26 +/- 1.46 0.026% * 0.2684% (0.28 0.02 0.02) = 0.000% T HG3 PRO 104 - HD2 PRO 112 17.01 +/- 3.76 0.013% * 0.3481% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 112 10.79 +/- 1.79 0.012% * 0.2130% (0.22 0.02 0.02) = 0.000% T HG3 PRO 116 - HD2 PRO 112 12.78 +/- 2.87 0.012% * 0.2130% (0.22 0.02 0.02) = 0.000% HB3 GLU- 109 - HD2 PRO 104 13.28 +/- 2.71 0.008% * 0.2718% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 104 12.80 +/- 2.09 0.004% * 0.2157% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 104 13.41 +/- 1.77 0.002% * 0.0989% (0.10 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 104 18.45 +/- 2.93 0.001% * 0.3557% (0.37 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 104 18.60 +/- 3.02 0.001% * 0.1616% (0.17 0.02 0.02) = 0.000% T HG3 PRO 116 - HD2 PRO 104 21.29 +/- 4.30 0.000% * 0.2157% (0.23 0.02 0.02) = 0.000% HB2 GLU- 75 - HD2 PRO 104 18.34 +/- 2.99 0.001% * 0.0549% (0.06 0.02 0.02) = 0.000% HB VAL 13 - HD2 PRO 31 15.59 +/- 0.81 0.001% * 0.0521% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 31 18.62 +/- 1.06 0.000% * 0.0224% (0.02 0.02 0.02) = 0.000% HG3 PRO 31 - HD2 PRO 112 24.70 +/- 1.42 0.000% * 0.1084% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 112 24.57 +/- 0.92 0.000% * 0.0976% (0.10 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 31 24.03 +/- 0.70 0.000% * 0.0806% (0.08 0.02 0.02) = 0.000% HG3 PRO 31 - HD2 PRO 104 26.22 +/- 1.17 0.000% * 0.1098% (0.12 0.02 0.02) = 0.000% HG3 PRO 104 - HD2 PRO 31 26.45 +/- 0.72 0.000% * 0.0799% (0.08 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 31 24.89 +/- 0.75 0.000% * 0.0366% (0.04 0.02 0.02) = 0.000% HB3 GLU- 109 - HD2 PRO 31 28.26 +/- 2.71 0.000% * 0.0616% (0.06 0.02 0.02) = 0.000% HB VAL 13 - HD2 PRO 112 35.16 +/- 1.46 0.000% * 0.2272% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 31 29.40 +/- 3.02 0.000% * 0.0489% (0.05 0.02 0.02) = 0.000% HB2 GLU- 75 - HD2 PRO 31 24.24 +/- 0.99 0.000% * 0.0124% (0.01 0.02 0.02) = 0.000% HB VAL 13 - HD2 PRO 104 39.39 +/- 1.16 0.000% * 0.2301% (0.24 0.02 0.02) = 0.000% T HG3 PRO 116 - HD2 PRO 31 33.31 +/- 3.87 0.000% * 0.0489% (0.05 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 3314 (3.60, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3315 (2.22, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3316 (2.23, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3317 (2.80, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3318 (0.73, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3319 (0.55, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3320 (0.74, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3321 (0.55, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3322 (1.77, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3323 (0.46, 1.47, 46.84 ppm): 2 chemical-shift based assignments, quality = 0.826, support = 2.45, residual support = 34.8: T QD2 LEU 74 - HB3 LEU 67 4.14 +/- 0.56 88.953% * 99.6632% (0.83 2.45 34.78) = 99.958% kept T QD2 LEU 43 - HB3 LEU 67 7.24 +/- 1.79 11.047% * 0.3368% (0.34 0.02 0.02) = 0.042% 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 = 2.45, residual support = 34.8: T QD2 LEU 74 - HB2 LEU 67 4.55 +/- 0.28 84.963% * 99.5722% (0.87 2.45 34.78) = 99.924% kept T QD2 LEU 43 - HB2 LEU 67 7.07 +/- 1.74 15.037% * 0.4278% (0.46 0.02 0.02) = 0.076% 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 = 4.97, residual support = 75.8: O T HA LEU 67 - HB2 LEU 67 2.52 +/- 0.17 100.000% *100.0000% (0.85 4.97 75.77) = 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 = 4.39, residual support = 75.8: O HA LEU 67 - HB3 LEU 67 2.37 +/- 0.18 100.000% *100.0000% (0.79 4.39 75.77) = 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 = 2.0, residual support = 7.88: HD3 LYS+ 20 - HB2 ASP- 28 4.11 +/- 0.42 92.128% * 94.4482% (0.84 2.00 7.88) = 99.969% kept HB3 LYS+ 20 - HB2 ASP- 28 6.42 +/- 0.38 7.305% * 0.3250% (0.29 0.02 7.88) = 0.027% QB ALA 93 - HB2 ASP- 28 10.32 +/- 0.59 0.435% * 0.5962% (0.53 0.02 0.02) = 0.003% HG13 ILE 68 - HB2 ASP- 28 16.41 +/- 1.28 0.027% * 1.0163% (0.91 0.02 0.02) = 0.000% HG13 ILE 100 - HB2 ASP- 28 15.69 +/- 0.84 0.035% * 0.5962% (0.53 0.02 0.02) = 0.000% HG LEU 67 - HB2 ASP- 28 17.31 +/- 1.04 0.019% * 0.5541% (0.49 0.02 0.02) = 0.000% QG2 THR 39 - HB2 ASP- 28 19.07 +/- 1.01 0.011% * 0.8797% (0.78 0.02 0.02) = 0.000% QB ALA 11 - HB2 ASP- 28 19.54 +/- 1.61 0.011% * 0.3592% (0.32 0.02 0.02) = 0.000% HB3 LEU 17 - HB2 ASP- 28 17.28 +/- 0.58 0.019% * 0.1844% (0.16 0.02 0.02) = 0.000% QB ALA 37 - HB2 ASP- 28 20.19 +/- 1.17 0.008% * 0.3592% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB2 ASP- 28 26.26 +/- 1.16 0.002% * 0.6813% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 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 = 7.88: HG3 LYS+ 20 - HB2 ASP- 28 4.69 +/- 0.18 97.694% * 98.1710% (0.42 2.00 7.88) = 99.956% kept QG1 VAL 99 - HB2 ASP- 28 9.03 +/- 0.76 2.306% * 1.8290% (0.78 0.02 0.02) = 0.044% 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 = 0.84, support = 2.0, residual support = 7.88: HD3 LYS+ 20 - HB3 ASP- 28 3.97 +/- 0.54 86.061% * 94.4482% (0.84 2.00 7.88) = 99.943% kept HB3 LYS+ 20 - HB3 ASP- 28 5.74 +/- 0.67 13.449% * 0.3250% (0.29 0.02 7.88) = 0.054% QB ALA 93 - HB3 ASP- 28 10.18 +/- 0.55 0.390% * 0.5962% (0.53 0.02 0.02) = 0.003% HG13 ILE 68 - HB3 ASP- 28 17.04 +/- 1.04 0.017% * 1.0163% (0.90 0.02 0.02) = 0.000% HG13 ILE 100 - HB3 ASP- 28 16.46 +/- 0.75 0.020% * 0.5962% (0.53 0.02 0.02) = 0.000% QG2 THR 39 - HB3 ASP- 28 18.49 +/- 1.10 0.011% * 0.8797% (0.78 0.02 0.02) = 0.000% HG LEU 67 - HB3 ASP- 28 17.47 +/- 0.92 0.014% * 0.5541% (0.49 0.02 0.02) = 0.000% QB ALA 11 - HB3 ASP- 28 18.84 +/- 1.49 0.010% * 0.3592% (0.32 0.02 0.02) = 0.000% HB3 LEU 17 - HB3 ASP- 28 16.68 +/- 0.68 0.019% * 0.1844% (0.16 0.02 0.02) = 0.000% QB ALA 37 - HB3 ASP- 28 19.60 +/- 1.22 0.008% * 0.3592% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB3 ASP- 28 26.09 +/- 1.13 0.001% * 0.6813% (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 = 7.88: HG3 LYS+ 20 - HB3 ASP- 28 4.30 +/- 0.63 98.657% * 99.1247% (0.64 2.00 7.88) = 99.988% kept QG1 VAL 99 - HB3 ASP- 28 9.31 +/- 0.77 1.343% * 0.8753% (0.57 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3331 (0.68, 3.46, 45.57 ppm): 8 chemical-shift based assignments, quality = 0.632, support = 2.25, residual support = 9.67: T QG2 ILE 68 - HA1 GLY 71 2.60 +/- 0.38 99.921% * 94.9971% (0.63 2.25 9.67) = 100.000% kept T QG2 THR 96 - HA1 GLY 71 9.68 +/- 1.25 0.063% * 0.2941% (0.22 0.02 0.02) = 0.000% T QG2 ILE 101 - HA1 GLY 71 13.50 +/- 0.86 0.006% * 0.6721% (0.50 0.02 0.02) = 0.000% QG2 VAL 94 - HA1 GLY 71 15.02 +/- 1.22 0.004% * 0.8452% (0.63 0.02 0.02) = 0.000% QD1 ILE 19 - HA1 GLY 71 15.33 +/- 0.79 0.003% * 0.8157% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HA1 GLY 71 16.49 +/- 0.93 0.002% * 0.8546% (0.64 0.02 0.02) = 0.000% QG2 ILE 48 - HA1 GLY 71 18.82 +/- 1.42 0.001% * 0.8623% (0.64 0.02 0.02) = 0.000% QG1 VAL 62 - HA1 GLY 71 18.83 +/- 1.31 0.001% * 0.6590% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3332 (3.53, 3.53, 45.27 ppm): 1 diagonal assignment: HA1 GLY 26 - HA1 GLY 26 (0.82) kept Peak 3333 (1.60, 1.16, 41.76 ppm): 20 chemical-shift based assignments, quality = 0.153, support = 5.47, residual support = 166.9: O HG LEU 43 - HB2 LEU 43 2.59 +/- 0.31 93.935% * 87.8085% (0.15 5.47 166.92) = 99.975% kept HB ILE 19 - HB2 LEU 43 5.59 +/- 0.75 3.162% * 0.3629% (0.17 0.02 0.02) = 0.014% HB VAL 122 - HB2 LEU 74 6.31 +/- 2.18 2.431% * 0.2330% (0.11 0.02 11.54) = 0.007% HB3 LYS+ 32 - HB2 LEU 43 9.18 +/- 1.14 0.095% * 1.5316% (0.73 0.02 0.02) = 0.002% HD3 LYS+ 32 - HB2 LEU 43 10.49 +/- 1.40 0.039% * 1.7696% (0.84 0.02 0.02) = 0.001% HB ILE 68 - HB2 LEU 74 7.67 +/- 0.60 0.211% * 0.2330% (0.11 0.02 7.52) = 0.001% HG3 LYS+ 78 - HB2 LEU 74 9.24 +/- 0.82 0.056% * 0.4993% (0.24 0.02 0.02) = 0.000% HG LEU 17 - HB2 LEU 43 10.10 +/- 0.95 0.037% * 0.3211% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 74 13.48 +/- 1.37 0.007% * 0.9661% (0.46 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LEU 43 13.79 +/- 0.87 0.005% * 0.6882% (0.33 0.02 0.02) = 0.000% HG LEU 43 - HB2 LEU 74 13.04 +/- 0.96 0.008% * 0.2330% (0.11 0.02 0.02) = 0.000% HB ILE 68 - HB2 LEU 43 14.04 +/- 1.19 0.005% * 0.3211% (0.15 0.02 0.02) = 0.000% HB ILE 19 - HB2 LEU 74 15.29 +/- 0.83 0.003% * 0.2633% (0.13 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 LEU 43 15.36 +/- 0.95 0.002% * 0.2829% (0.13 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 LEU 74 15.66 +/- 0.69 0.003% * 0.2053% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LEU 74 21.36 +/- 0.82 0.000% * 1.1113% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LEU 74 22.95 +/- 1.10 0.000% * 1.2840% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 43 23.29 +/- 2.25 0.000% * 1.3315% (0.63 0.02 0.02) = 0.000% HB VAL 122 - HB2 LEU 43 19.20 +/- 1.88 0.001% * 0.3211% (0.15 0.02 0.02) = 0.000% HG LEU 17 - HB2 LEU 74 18.00 +/- 0.85 0.001% * 0.2330% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3334 (0.46, 1.29, 41.94 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 5.27, residual support = 123.7: O QD2 LEU 74 - HB3 LEU 74 2.81 +/- 0.42 99.962% * 99.7659% (0.69 5.27 123.71) = 100.000% kept QD2 LEU 43 - HB3 LEU 74 11.56 +/- 1.54 0.038% * 0.2341% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3335 (-0.04, 1.29, 41.94 ppm): 1 chemical-shift based assignment, quality = 0.675, support = 4.97, residual support = 123.7: O QD1 LEU 74 - HB3 LEU 74 2.62 +/- 0.46 100.000% *100.0000% (0.68 4.97 123.71) = 100.000% kept Distance limit 5.50 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 = 4.77, residual support = 43.6: QD PHE 21 - HB ILE 29 3.30 +/- 0.71 98.512% * 98.7107% (0.51 4.77 43.60) = 99.998% kept QD PHE 21 - HB2 LEU 23 7.30 +/- 0.40 1.466% * 0.0972% (0.12 0.02 2.65) = 0.001% HD22 ASN 15 - HB ILE 29 15.31 +/- 0.89 0.017% * 0.6911% (0.85 0.02 0.02) = 0.000% HD22 ASN 15 - HB2 LEU 23 20.22 +/- 1.16 0.003% * 0.1624% (0.20 0.02 0.02) = 0.000% HD21 ASN 119 - HB ILE 29 26.37 +/- 3.08 0.001% * 0.2742% (0.34 0.02 0.02) = 0.000% HD21 ASN 119 - HB2 LEU 23 25.89 +/- 2.89 0.001% * 0.0644% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.28, residual support = 42.0: O HA PHE 21 - HB3 PHE 21 2.47 +/- 0.07 100.000% *100.0000% (0.14 3.28 42.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3338 (5.29, 2.97, 39.90 ppm): 1 chemical-shift based assignment, quality = 0.102, support = 3.17, residual support = 42.0: O HA PHE 21 - HB2 PHE 21 3.06 +/- 0.01 100.000% *100.0000% (0.10 3.17 42.03) = 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): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN THR 61 - HG3 GLU- 64 2.52 +/- 0.59 38.998% * 27.2929% (0.09 2.20 9.25) = 45.414% HN THR 61 - HG2 GLU- 64 3.20 +/- 0.86 14.285% * 62.7678% (0.21 2.15 9.25) = 38.258% HN GLU- 64 - HG3 GLU- 64 2.52 +/- 0.60 38.876% * 9.8196% (0.02 3.85 20.15) = 16.288% HN GLU- 64 - HG2 GLU- 64 3.53 +/- 0.58 7.841% * 0.1197% (0.04 0.02 20.15) = 0.040% Peak unassigned. Peak 3340 (7.42, 2.02, 31.82 ppm): 2 chemical-shift based assignments, quality = 0.234, support = 0.0126, residual support = 0.0126: HN THR 61 - HB3 GLU- 75 12.39 +/- 0.96 31.347% * 78.7327% (0.37 0.02 0.02) = 62.830% kept HN GLU- 64 - HB3 GLU- 75 10.78 +/- 0.74 68.653% * 21.2673% (0.10 0.02 0.02) = 37.170% Distance limit 5.50 A violated in 20 structures by 6.89 A, eliminated. Peak unassigned. Peak 3341 (8.09, 1.96, 31.75 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 VAL 122 - HB VAL 73 5.42 +/- 0.87 25.241% * 22.3190% (0.92 0.02 0.02) = 40.322% HN CYS 121 - HB VAL 73 6.50 +/- 1.55 17.051% * 16.7936% (0.69 0.02 0.02) = 20.496% HN CYS 121 - HB2 GLU- 75 5.34 +/- 1.32 33.410% * 8.2362% (0.34 0.02 0.02) = 19.696% HN VAL 122 - HB2 GLU- 75 5.76 +/- 1.26 22.746% * 10.9461% (0.45 0.02 0.02) = 17.821% HN LYS+ 110 - HB VAL 73 8.82 +/- 0.84 1.237% * 16.7936% (0.69 0.02 0.02) = 1.487% HN LYS+ 110 - HB2 GLU- 75 11.14 +/- 0.88 0.291% * 8.2362% (0.34 0.02 0.02) = 0.172% HN SER 88 - HB VAL 73 20.44 +/- 0.86 0.006% * 7.1381% (0.29 0.02 0.02) = 0.003% HN GLY 26 - HB VAL 73 19.99 +/- 0.86 0.007% * 4.0502% (0.17 0.02 0.02) = 0.002% HN SER 88 - HB2 GLU- 75 21.60 +/- 1.09 0.005% * 3.5008% (0.14 0.02 0.02) = 0.001% HN GLY 26 - HB2 GLU- 75 21.58 +/- 1.25 0.005% * 1.9864% (0.08 0.02 0.02) = 0.001% Peak unassigned. Peak 3342 (4.24, 2.02, 30.22 ppm): 68 chemical-shift based assignments, quality = 0.382, support = 3.69, residual support = 12.5: O HA GLU- 10 - HB3 GLU- 10 2.69 +/- 0.22 34.086% * 82.3676% (0.41 3.97 13.49) = 92.961% kept O T HA GLU- 75 - HB3 GLU- 75 2.63 +/- 0.14 37.504% * 5.5666% (0.03 3.19 10.64) = 6.913% O T HA GLU- 107 - HB3 GLU- 107 2.81 +/- 0.21 25.833% * 0.1266% (0.13 0.02 1.24) = 0.108% HA ALA 11 - HB3 GLU- 10 5.06 +/- 0.62 1.002% * 0.2852% (0.28 0.02 5.60) = 0.009% T HA LYS+ 108 - HB3 GLU- 107 5.35 +/- 0.42 0.667% * 0.2236% (0.22 0.02 4.30) = 0.005% HA ASN 76 - HB3 GLU- 75 5.69 +/- 0.28 0.401% * 0.0762% (0.08 0.02 0.02) = 0.001% T HA GLU- 12 - HB2 HIS+ 14 6.62 +/- 0.65 0.176% * 0.1280% (0.13 0.02 0.63) = 0.001% HA GLU- 109 - HB3 GLU- 107 7.47 +/- 1.12 0.133% * 0.1624% (0.16 0.02 0.02) = 0.001% HA GLU- 12 - HB3 GLU- 10 7.93 +/- 0.92 0.074% * 0.1707% (0.17 0.02 0.02) = 0.000% HA GLU- 18 - HB2 HIS+ 14 9.11 +/- 0.57 0.023% * 0.2701% (0.27 0.02 0.02) = 0.000% HA ALA 11 - HB2 HIS+ 14 9.99 +/- 0.76 0.013% * 0.2139% (0.21 0.02 0.02) = 0.000% T HA GLU- 10 - HB2 HIS+ 14 11.12 +/- 1.25 0.009% * 0.3114% (0.31 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 9.60 +/- 1.37 0.026% * 0.0711% (0.07 0.02 0.02) = 0.000% T HA GLU- 64 - HB3 GLU- 75 8.57 +/- 0.49 0.033% * 0.0313% (0.03 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 10 13.49 +/- 1.09 0.002% * 0.3601% (0.36 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 GLU- 75 12.49 +/- 1.75 0.005% * 0.1256% (0.12 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 75 11.84 +/- 0.90 0.005% * 0.0912% (0.09 0.02 0.02) = 0.000% T HA PRO 59 - HB3 GLU- 107 15.04 +/- 2.14 0.002% * 0.2005% (0.20 0.02 0.02) = 0.000% T HA PRO 59 - HB3 GLU- 75 15.52 +/- 1.76 0.001% * 0.1127% (0.11 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 107 18.44 +/- 2.78 0.001% * 0.2236% (0.22 0.02 0.02) = 0.000% T HA GLU- 107 - HB3 GLU- 75 15.77 +/- 1.98 0.001% * 0.0711% (0.07 0.02 0.02) = 0.000% HA ALA 42 - HB2 HIS+ 14 18.69 +/- 1.02 0.000% * 0.2946% (0.29 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 75 17.25 +/- 1.09 0.001% * 0.1188% (0.12 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 107 20.94 +/- 3.70 0.000% * 0.1266% (0.13 0.02 0.02) = 0.000% T HA GLU- 64 - HB3 GLU- 107 17.33 +/- 2.63 0.001% * 0.0558% (0.06 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 75 18.25 +/- 1.09 0.000% * 0.1127% (0.11 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 107 21.02 +/- 1.49 0.000% * 0.2005% (0.20 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 10 24.30 +/- 2.24 0.000% * 0.3927% (0.39 0.02 0.02) = 0.000% T HA GLU- 75 - HB3 GLU- 107 18.01 +/- 1.86 0.000% * 0.0622% (0.06 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 107 20.81 +/- 2.20 0.000% * 0.1356% (0.13 0.02 0.02) = 0.000% T HA SER 49 - HB2 HIS+ 14 23.52 +/- 1.04 0.000% * 0.2793% (0.28 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 20.80 +/- 0.91 0.000% * 0.1256% (0.12 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 75 19.41 +/- 1.33 0.000% * 0.0516% (0.05 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 75 21.84 +/- 0.73 0.000% * 0.1090% (0.11 0.02 0.02) = 0.000% T HA GLU- 56 - HB3 GLU- 107 22.90 +/- 2.01 0.000% * 0.1176% (0.12 0.02 0.02) = 0.000% HA GLU- 54 - HB2 HIS+ 14 26.98 +/- 1.15 0.000% * 0.3114% (0.31 0.02 0.02) = 0.000% T HB3 SER 49 - HB2 HIS+ 14 23.67 +/- 1.01 0.000% * 0.1280% (0.13 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 107 22.96 +/- 1.47 0.000% * 0.0919% (0.09 0.02 0.02) = 0.000% T HA GLU- 56 - HB2 HIS+ 14 25.76 +/- 2.28 0.000% * 0.1638% (0.16 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 107 27.55 +/- 1.81 0.000% * 0.2115% (0.21 0.02 0.02) = 0.000% T HA PRO 59 - HB2 HIS+ 14 29.31 +/- 0.93 0.000% * 0.2793% (0.28 0.02 0.02) = 0.000% T HA GLU- 56 - HB3 GLU- 75 23.24 +/- 1.28 0.000% * 0.0661% (0.07 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 10 31.90 +/- 1.46 0.000% * 0.3723% (0.37 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 10 31.10 +/- 2.14 0.000% * 0.2518% (0.25 0.02 0.02) = 0.000% HA ASN 76 - HB2 HIS+ 14 30.98 +/- 1.36 0.000% * 0.1889% (0.19 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 10 35.43 +/- 1.31 0.000% * 0.4151% (0.41 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 107 32.25 +/- 2.50 0.000% * 0.1940% (0.19 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 10 30.10 +/- 1.90 0.000% * 0.1154% (0.11 0.02 0.02) = 0.000% T HA PRO 59 - HB3 GLU- 10 36.32 +/- 1.39 0.000% * 0.3723% (0.37 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 10 32.21 +/- 1.63 0.000% * 0.1707% (0.17 0.02 0.02) = 0.000% T HA GLU- 75 - HB2 HIS+ 14 28.68 +/- 1.00 0.000% * 0.0866% (0.09 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 GLU- 75 31.51 +/- 1.31 0.000% * 0.1256% (0.12 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 10 35.43 +/- 2.14 0.000% * 0.2184% (0.22 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 10 35.90 +/- 2.79 0.000% * 0.2350% (0.23 0.02 0.02) = 0.000% T HA GLU- 64 - HB2 HIS+ 14 29.66 +/- 0.95 0.000% * 0.0776% (0.08 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 HIS+ 14 38.65 +/- 2.42 0.000% * 0.3114% (0.31 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 31.86 +/- 1.71 0.000% * 0.0863% (0.09 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 10 41.64 +/- 2.60 0.000% * 0.4151% (0.41 0.02 0.02) = 0.000% HA GLU- 109 - HB2 HIS+ 14 38.28 +/- 2.65 0.000% * 0.2261% (0.22 0.02 0.02) = 0.000% HA ASN 119 - HB2 HIS+ 14 36.34 +/- 2.20 0.000% * 0.1763% (0.17 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 10 33.53 +/- 2.05 0.000% * 0.1035% (0.10 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 GLU- 75 30.20 +/- 2.12 0.000% * 0.0516% (0.05 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 10 40.92 +/- 2.54 0.000% * 0.3014% (0.30 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 HIS+ 14 40.81 +/- 2.04 0.000% * 0.1763% (0.17 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 GLU- 107 42.93 +/- 2.72 0.000% * 0.2236% (0.22 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 10 44.59 +/- 2.45 0.000% * 0.2350% (0.23 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 107 43.44 +/- 2.86 0.000% * 0.1536% (0.15 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 GLU- 107 41.15 +/- 2.78 0.000% * 0.0919% (0.09 0.02 0.02) = 0.000% Distance limit 4.76 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 = 26.6: O HA THR 61 - HB THR 61 2.35 +/- 0.05 99.996% * 97.3182% (0.86 3.44 26.56) = 100.000% kept HA VAL 99 - HB THR 61 14.75 +/- 0.86 0.002% * 0.4827% (0.73 0.02 0.02) = 0.000% HA THR 39 - HB THR 61 15.53 +/- 0.87 0.001% * 0.6192% (0.94 0.02 0.02) = 0.000% HA LYS+ 20 - HB THR 61 18.04 +/- 1.04 0.001% * 0.5665% (0.86 0.02 0.02) = 0.000% HA2 GLY 30 - HB THR 61 20.65 +/- 1.14 0.000% * 0.6303% (0.96 0.02 0.02) = 0.000% HA GLN 16 - HB THR 61 29.18 +/- 0.86 0.000% * 0.3831% (0.58 0.02 0.02) = 0.000% Distance limit 4.39 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 = 4.89, residual support = 25.3: HN VAL 62 - HB THR 61 2.71 +/- 0.30 99.998% * 98.7076% (0.66 4.89 25.34) = 100.000% kept HN PHE 34 - HB THR 61 21.69 +/- 0.91 0.000% * 0.5101% (0.83 0.02 0.02) = 0.000% HN SER 69 - HB THR 61 20.35 +/- 0.63 0.001% * 0.3329% (0.54 0.02 0.02) = 0.000% HN THR 95 - HB THR 61 22.10 +/- 0.94 0.000% * 0.4494% (0.73 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 3346 (1.46, 0.39, 29.23 ppm): 10 chemical-shift based assignments, quality = 0.949, support = 5.22, residual support = 174.7: O T HG13 ILE 48 - HG12 ILE 48 1.75 +/- 0.00 98.859% * 98.3691% (0.95 5.22 174.67) = 99.998% kept HB3 LYS+ 44 - HG12 ILE 48 4.42 +/- 1.03 1.056% * 0.1166% (0.29 0.02 0.02) = 0.001% HG3 LYS+ 60 - HG12 ILE 48 7.22 +/- 1.66 0.076% * 0.3647% (0.92 0.02 0.02) = 0.000% HG2 PRO 59 - HG12 ILE 48 9.60 +/- 1.63 0.007% * 0.3647% (0.92 0.02 0.02) = 0.000% HB3 LEU 67 - HG12 ILE 48 11.93 +/- 1.63 0.001% * 0.3157% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 113 - HG12 ILE 48 18.97 +/- 3.68 0.000% * 0.0841% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 55 - HG12 ILE 48 16.48 +/- 0.99 0.000% * 0.0662% (0.17 0.02 0.02) = 0.000% QB ALA 70 - HG12 ILE 48 18.87 +/- 1.32 0.000% * 0.1051% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG12 ILE 48 19.15 +/- 3.48 0.000% * 0.0583% (0.15 0.02 0.02) = 0.000% HG LEU 90 - HG12 ILE 48 25.12 +/- 2.01 0.000% * 0.1554% (0.39 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 3347 (3.04, 3.04, 29.47 ppm): 1 diagonal assignment: HB3 TRP 51 - HB3 TRP 51 (0.17) kept Peak 3348 (2.15, 3.08, 67.42 ppm): 14 chemical-shift based assignments, quality = 0.852, support = 3.95, residual support = 99.2: O HB VAL 47 - HA VAL 47 2.74 +/- 0.30 98.324% * 96.0428% (0.85 3.95 99.24) = 99.997% kept HA1 GLY 58 - HA VAL 47 6.14 +/- 1.09 1.457% * 0.1380% (0.24 0.02 0.02) = 0.002% HG2 GLU- 45 - HA VAL 47 9.04 +/- 0.36 0.093% * 0.2567% (0.45 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 47 11.11 +/- 1.40 0.037% * 0.5269% (0.92 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 47 11.39 +/- 1.21 0.028% * 0.4223% (0.74 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 47 11.83 +/- 0.84 0.019% * 0.4223% (0.74 0.02 0.02) = 0.000% HG2 GLN 102 - HA VAL 47 11.26 +/- 1.22 0.030% * 0.0714% (0.12 0.02 0.02) = 0.000% HB3 GLU- 75 - HA VAL 47 15.50 +/- 0.70 0.003% * 0.3559% (0.62 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 47 17.88 +/- 0.81 0.002% * 0.4912% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 47 18.73 +/- 0.85 0.001% * 0.5227% (0.91 0.02 0.02) = 0.000% HG2 PRO 104 - HA VAL 47 17.00 +/- 0.89 0.002% * 0.2567% (0.45 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 47 17.88 +/- 1.56 0.002% * 0.1628% (0.28 0.02 0.02) = 0.000% HB3 PRO 35 - HA VAL 47 20.08 +/- 0.76 0.001% * 0.2590% (0.45 0.02 0.02) = 0.000% HB VAL 87 - HA VAL 47 20.46 +/- 1.67 0.001% * 0.0714% (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): 22 chemical-shift based assignments, quality = 0.79, support = 3.44, residual support = 39.7: O QG2 VAL 62 - HA VAL 62 2.38 +/- 0.05 96.033% * 92.0610% (0.79 3.44 39.73) = 99.990% kept QG2 VAL 80 - HA VAL 40 4.54 +/- 0.91 3.697% * 0.2083% (0.31 0.02 0.02) = 0.009% QG2 VAL 62 - HA VAL 40 7.53 +/- 0.75 0.121% * 0.3656% (0.54 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 40 8.70 +/- 0.54 0.043% * 0.3822% (0.56 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 40 9.73 +/- 0.82 0.024% * 0.3171% (0.47 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 40 9.14 +/- 0.51 0.032% * 0.1628% (0.24 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 62 10.40 +/- 1.04 0.017% * 0.2384% (0.35 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 62 11.94 +/- 0.76 0.007% * 0.4643% (0.68 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 62 11.43 +/- 0.98 0.009% * 0.3051% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA VAL 40 13.75 +/- 1.82 0.005% * 0.3656% (0.54 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 62 14.20 +/- 0.77 0.002% * 0.4843% (0.71 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 62 14.81 +/- 0.99 0.002% * 0.4211% (0.62 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 62 16.27 +/- 1.43 0.001% * 0.5684% (0.84 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 62 16.84 +/- 1.98 0.001% * 0.5485% (0.81 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 62 15.94 +/- 0.64 0.001% * 0.5596% (0.83 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 40 14.75 +/- 0.78 0.002% * 0.3308% (0.49 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 40 14.70 +/- 1.11 0.002% * 0.2876% (0.42 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA VAL 62 19.69 +/- 1.39 0.000% * 0.5353% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 62 20.32 +/- 2.30 0.000% * 0.3751% (0.55 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 40 21.09 +/- 1.13 0.000% * 0.3882% (0.57 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 40 21.69 +/- 1.82 0.000% * 0.3746% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 40 22.90 +/- 2.22 0.000% * 0.2562% (0.38 0.02 0.02) = 0.000% Distance limit 4.14 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): 5 chemical-shift based assignments, quality = 0.944, support = 2.52, residual support = 17.7: O HA SER 69 - HB3 SER 69 2.64 +/- 0.25 96.172% * 98.1404% (0.94 2.52 17.72) = 99.977% kept HA ILE 68 - HB3 SER 69 4.80 +/- 0.47 3.519% * 0.5667% (0.69 0.02 8.78) = 0.021% HA MET 97 - HB3 SER 69 7.29 +/- 0.66 0.307% * 0.4734% (0.57 0.02 0.02) = 0.002% HA PRO 31 - HB3 SER 69 18.00 +/- 0.88 0.001% * 0.6249% (0.76 0.02 0.02) = 0.000% HA ALA 33 - HB3 SER 69 19.06 +/- 0.92 0.001% * 0.1946% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3353 (8.81, 3.71, 65.41 ppm): 5 chemical-shift based assignments, quality = 0.355, support = 2.58, residual support = 17.7: O HN SER 69 - HB3 SER 69 3.11 +/- 0.33 99.971% * 95.7329% (0.35 2.58 17.72) = 100.000% kept HN THR 95 - HB3 SER 69 13.18 +/- 0.92 0.023% * 0.4401% (0.21 0.02 0.02) = 0.000% HN LYS+ 32 - HB3 SER 69 18.26 +/- 0.87 0.003% * 1.3579% (0.65 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 SER 69 19.38 +/- 1.49 0.002% * 0.8863% (0.42 0.02 0.02) = 0.000% HN ASN 57 - HB3 SER 69 24.92 +/- 1.04 0.000% * 1.5829% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3354 (8.81, 3.54, 65.41 ppm): 4 chemical-shift based assignments, quality = 0.126, support = 2.58, residual support = 17.7: O HN SER 69 - HB2 SER 69 2.88 +/- 0.47 99.995% * 88.0529% (0.13 2.58 17.72) = 100.000% kept HN LYS+ 32 - HB2 SER 69 18.66 +/- 1.43 0.003% * 4.1837% (0.77 0.02 0.02) = 0.000% HN LYS+ 60 - HB2 SER 69 19.39 +/- 1.31 0.002% * 3.3799% (0.62 0.02 0.02) = 0.000% HN ASN 57 - HB2 SER 69 25.00 +/- 1.16 0.000% * 4.3835% (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 = 7.25, residual support = 174.6: O HN ILE 48 - HA ILE 48 2.75 +/- 0.04 96.729% * 93.1210% (0.14 7.26 174.67) = 99.957% kept HN VAL 47 - HA ILE 48 5.11 +/- 0.10 2.333% * 1.2516% (0.68 0.02 21.74) = 0.032% HZ2 TRP 51 - HA ILE 48 6.43 +/- 1.12 0.909% * 1.0384% (0.57 0.02 0.02) = 0.010% QE PHE 34 - HA ILE 48 12.43 +/- 0.76 0.012% * 1.0384% (0.57 0.02 0.02) = 0.000% HZ PHE 34 - HA ILE 48 13.25 +/- 0.96 0.009% * 1.0384% (0.57 0.02 0.02) = 0.000% QD PHE 34 - HA ILE 48 13.84 +/- 0.65 0.006% * 1.2854% (0.70 0.02 0.02) = 0.000% HN ARG+ 84 - HA ILE 48 19.47 +/- 1.15 0.001% * 1.2268% (0.67 0.02 0.02) = 0.000% Distance limit 5.46 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 = 4.04, residual support = 39.7: O HN VAL 62 - HA VAL 62 2.75 +/- 0.02 99.920% * 98.2765% (0.86 4.04 39.73) = 100.000% kept HN PHE 34 - HA VAL 40 10.25 +/- 0.68 0.042% * 0.1491% (0.26 0.02 0.02) = 0.000% HN VAL 62 - HA VAL 40 11.09 +/- 0.77 0.026% * 0.1841% (0.32 0.02 0.02) = 0.000% HN ILE 101 - HA VAL 62 14.34 +/- 1.06 0.006% * 0.3723% (0.66 0.02 0.02) = 0.000% HN GLU- 56 - HA VAL 62 15.87 +/- 0.80 0.003% * 0.3507% (0.62 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 62 18.14 +/- 0.95 0.001% * 0.3936% (0.69 0.02 0.02) = 0.000% HN ILE 101 - HA VAL 40 17.02 +/- 0.64 0.002% * 0.1410% (0.25 0.02 0.02) = 0.000% HN GLU- 56 - HA VAL 40 20.69 +/- 0.74 0.001% * 0.1328% (0.23 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 3358 (0.56, 1.63, 27.60 ppm): 3 chemical-shift based assignments, quality = 0.936, support = 5.3, residual support = 141.4: O T QD1 ILE 101 - HG12 ILE 101 2.15 +/- 0.01 96.649% * 99.8278% (0.94 5.30 141.45) = 99.998% kept T QD1 LEU 23 - HG12 ILE 101 4.27 +/- 0.92 3.351% * 0.0665% (0.17 0.02 0.02) = 0.002% QG2 VAL 122 - HG12 ILE 101 16.20 +/- 1.13 0.001% * 0.1056% (0.26 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 3359 (8.01, 3.84, 64.57 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 LYS+ 111 - HB3 SER 77 15.14 +/- 0.98 19.898% * 16.1916% (0.09 0.02 0.02) = 42.817% HN MET 126 - HB3 SER 77 17.90 +/- 4.09 15.401% * 12.4016% (0.07 0.02 0.02) = 25.383% HN LEU 43 - HB3 SER 77 12.86 +/- 1.03 49.965% * 2.8420% (0.02 0.02 0.02) = 18.872% HN LEU 43 - HB3 SER 88 17.53 +/- 2.30 10.722% * 3.1252% (0.02 0.02 0.02) = 4.453% HN MET 126 - HB3 SER 88 27.48 +/- 6.77 1.600% * 13.6375% (0.08 0.02 0.02) = 2.900% HN SER 27 - HB3 SER 88 24.92 +/- 2.85 1.181% * 17.8052% (0.10 0.02 0.02) = 2.794% HN LYS+ 111 - HB3 SER 88 27.08 +/- 2.08 0.594% * 17.8052% (0.10 0.02 0.02) = 1.405% HN SER 27 - HB3 SER 77 26.61 +/- 1.20 0.639% * 16.1916% (0.09 0.02 0.02) = 1.376% 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 = 4.58, residual support = 99.2: O QG1 VAL 47 - QG2 VAL 47 2.05 +/- 0.05 99.437% * 97.3928% (0.19 4.58 99.24) = 99.998% kept QG2 VAL 40 - QG2 VAL 47 5.23 +/- 0.57 0.462% * 0.4488% (0.20 0.02 0.02) = 0.002% QD1 LEU 67 - QG2 VAL 47 7.69 +/- 0.44 0.038% * 0.3963% (0.18 0.02 0.02) = 0.000% QG1 VAL 80 - QG2 VAL 47 9.41 +/- 1.04 0.014% * 0.4578% (0.20 0.02 0.02) = 0.000% QG2 ILE 100 - QG2 VAL 47 8.11 +/- 0.44 0.028% * 0.0732% (0.03 0.02 0.02) = 0.000% QG2 VAL 80 - QG2 VAL 47 9.04 +/- 0.92 0.017% * 0.0939% (0.04 0.02 0.02) = 0.000% QG2 VAL 87 - QG2 VAL 47 11.70 +/- 1.14 0.003% * 0.4488% (0.20 0.02 0.02) = 0.000% QG2 VAL 125 - QG2 VAL 47 15.98 +/- 1.67 0.001% * 0.3259% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 117 - QG2 VAL 47 19.95 +/- 3.59 0.000% * 0.3626% (0.16 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3363 (2.14, 0.11, 22.78 ppm): 14 chemical-shift based assignments, quality = 0.153, support = 4.29, residual support = 99.2: O T HB VAL 47 - QG2 VAL 47 2.12 +/- 0.01 99.227% * 95.1756% (0.15 4.29 99.24) = 99.998% kept HG2 GLU- 45 - QG2 VAL 47 6.70 +/- 0.54 0.115% * 0.4439% (0.15 0.02 0.02) = 0.001% HG3 GLU- 64 - QG2 VAL 47 8.65 +/- 1.48 0.072% * 0.6060% (0.21 0.02 0.02) = 0.000% HB3 LEU 43 - QG2 VAL 47 5.76 +/- 0.90 0.440% * 0.0827% (0.03 0.02 0.02) = 0.000% HG2 GLU- 64 - QG2 VAL 47 8.90 +/- 1.19 0.032% * 0.4581% (0.16 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 47 7.19 +/- 0.95 0.092% * 0.1548% (0.05 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 47 10.40 +/- 1.23 0.009% * 0.5899% (0.20 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 47 11.03 +/- 0.93 0.006% * 0.4500% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 47 13.08 +/- 0.91 0.002% * 0.5627% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG2 VAL 47 13.04 +/- 0.80 0.002% * 0.5303% (0.18 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 VAL 47 15.03 +/- 0.74 0.001% * 0.2844% (0.10 0.02 0.02) = 0.000% HB VAL 105 - QG2 VAL 47 15.68 +/- 1.12 0.001% * 0.3216% (0.11 0.02 0.02) = 0.000% HB VAL 87 - QG2 VAL 47 15.19 +/- 1.53 0.001% * 0.1700% (0.06 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 47 15.31 +/- 1.20 0.001% * 0.1700% (0.06 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 3364 (3.08, 0.11, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.119, support = 4.26, residual support = 99.2: O T HA VAL 47 - QG2 VAL 47 2.83 +/- 0.34 91.390% * 99.4076% (0.12 4.26 99.24) = 99.971% kept HB3 TRP 51 - QG2 VAL 47 4.28 +/- 0.58 7.885% * 0.3091% (0.08 0.02 7.36) = 0.027% HA1 GLY 58 - QG2 VAL 47 7.19 +/- 0.95 0.725% * 0.2833% (0.07 0.02 0.02) = 0.002% Distance limit 4.57 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 = 2.92, residual support = 12.6: HA LYS+ 44 - QG2 VAL 47 2.15 +/- 0.28 99.977% * 99.2828% (0.17 2.92 12.61) = 100.000% kept HA1 GLY 26 - QG2 VAL 47 11.35 +/- 1.05 0.007% * 0.5492% (0.14 0.02 0.02) = 0.000% HA1 GLY 30 - QG2 VAL 47 10.25 +/- 1.03 0.016% * 0.1680% (0.04 0.02 0.02) = 0.000% Distance limit 5.49 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 = 2.85, residual support = 16.0: QD PHE 21 - QG2 VAL 47 3.30 +/- 0.58 61.147% * 98.4745% (0.17 2.85 16.05) = 99.751% kept HZ PHE 21 - QG2 VAL 47 3.58 +/- 0.65 38.839% * 0.3865% (0.09 0.02 16.05) = 0.249% HD21 ASN 119 - QG2 VAL 47 16.90 +/- 3.09 0.010% * 0.8155% (0.20 0.02 0.02) = 0.000% HD22 ASN 15 - QG2 VAL 47 16.80 +/- 1.05 0.004% * 0.3235% (0.08 0.02 0.02) = 0.000% Distance limit 5.26 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 = 5.07, residual support = 99.2: HN VAL 47 - QG2 VAL 47 1.92 +/- 0.15 99.610% * 97.9826% (0.18 5.07 99.24) = 99.998% kept HZ2 TRP 51 - QG2 VAL 47 5.12 +/- 0.39 0.316% * 0.4113% (0.19 0.02 7.36) = 0.001% QE PHE 34 - QG2 VAL 47 7.56 +/- 0.80 0.034% * 0.4113% (0.19 0.02 0.02) = 0.000% HZ PHE 34 - QG2 VAL 47 8.04 +/- 1.02 0.025% * 0.4113% (0.19 0.02 0.02) = 0.000% QD PHE 34 - QG2 VAL 47 8.69 +/- 0.71 0.014% * 0.4113% (0.19 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 VAL 47 13.17 +/- 0.73 0.001% * 0.3722% (0.18 0.02 0.02) = 0.000% Distance limit 4.44 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 = 2.96, residual support = 16.1: T QE PHE 21 - QG2 VAL 47 2.90 +/- 0.46 99.877% * 98.3637% (0.08 2.96 16.05) = 99.998% kept QD TYR 83 - QG2 VAL 47 9.54 +/- 0.37 0.123% * 1.6363% (0.19 0.02 0.02) = 0.002% Distance limit 5.50 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 = 7.36: HE3 TRP 51 - QG2 VAL 47 4.07 +/- 0.84 99.872% * 97.0175% (0.11 0.75 7.36) = 99.996% kept HN ASP- 82 - QG2 VAL 47 13.67 +/- 0.61 0.128% * 2.9825% (0.13 0.02 0.02) = 0.004% 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): 11 chemical-shift based assignments, quality = 0.647, support = 3.55, residual support = 35.0: QG2 VAL 99 - QD1 LEU 23 2.41 +/- 0.39 95.391% * 94.0362% (0.65 3.55 35.03) = 99.960% kept QG2 ILE 29 - QD1 LEU 23 4.71 +/- 0.68 4.463% * 0.7908% (0.97 0.02 2.02) = 0.039% HG12 ILE 68 - QD1 LEU 23 8.98 +/- 0.97 0.057% * 0.3989% (0.49 0.02 0.02) = 0.000% QG2 VAL 62 - QD1 LEU 23 10.08 +/- 0.75 0.024% * 0.8194% (1.00 0.02 0.02) = 0.000% QG2 VAL 73 - QD1 LEU 23 11.09 +/- 1.23 0.017% * 0.8032% (0.98 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 LEU 23 11.93 +/- 1.59 0.011% * 0.6844% (0.84 0.02 0.02) = 0.000% QD1 LEU 17 - QD1 LEU 23 11.59 +/- 0.67 0.011% * 0.6561% (0.80 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 LEU 23 12.35 +/- 1.60 0.009% * 0.6262% (0.76 0.02 0.02) = 0.000% QG2 VAL 80 - QD1 LEU 23 11.89 +/- 1.04 0.010% * 0.2529% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 23 14.79 +/- 2.71 0.005% * 0.3369% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 84 - QD1 LEU 23 15.14 +/- 1.21 0.002% * 0.5950% (0.73 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3372 (1.64, 0.59, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 3.87, residual support = 150.4: O HG LEU 23 - QD1 LEU 23 2.12 +/- 0.01 95.543% * 97.1639% (0.84 3.87 150.41) = 99.979% kept T HG12 ILE 101 - QD1 LEU 23 4.27 +/- 0.92 2.983% * 0.4599% (0.76 0.02 0.02) = 0.015% HB3 ARG+ 22 - QD1 LEU 23 4.35 +/- 0.20 1.319% * 0.4370% (0.73 0.02 5.63) = 0.006% HB ILE 68 - QD1 LEU 23 7.87 +/- 0.56 0.040% * 0.4370% (0.73 0.02 0.02) = 0.000% HB ILE 100 - QD1 LEU 23 6.89 +/- 0.59 0.091% * 0.1191% (0.20 0.02 0.02) = 0.000% HG LEU 43 - QD1 LEU 23 9.50 +/- 0.92 0.014% * 0.4370% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 66 - QD1 LEU 23 10.53 +/- 0.76 0.007% * 0.1340% (0.22 0.02 0.02) = 0.000% HB VAL 122 - QD1 LEU 23 15.92 +/- 0.92 0.001% * 0.4370% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 23 14.49 +/- 2.48 0.002% * 0.1054% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 23 18.14 +/- 0.80 0.000% * 0.2698% (0.45 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 3373 (1.91, 0.59, 22.78 ppm): 13 chemical-shift based assignments, quality = 0.8, support = 5.31, residual support = 150.3: O T HB2 LEU 23 - QD1 LEU 23 3.05 +/- 0.21 82.983% * 96.5242% (0.80 5.31 150.41) = 99.933% kept T HB ILE 29 - QD1 LEU 23 4.40 +/- 0.51 10.523% * 0.2752% (0.61 0.02 2.02) = 0.036% HB3 ARG+ 53 - QD1 LEU 23 4.92 +/- 0.55 6.336% * 0.3790% (0.84 0.02 0.02) = 0.030% HB3 GLN 102 - QD1 LEU 23 9.54 +/- 0.63 0.107% * 0.4497% (0.99 0.02 0.02) = 0.001% HB3 GLU- 56 - QD1 LEU 23 13.09 +/- 0.68 0.015% * 0.3790% (0.84 0.02 0.02) = 0.000% HG2 GLU- 18 - QD1 LEU 23 13.40 +/- 0.52 0.012% * 0.2034% (0.45 0.02 0.02) = 0.000% HB2 PRO 112 - QD1 LEU 23 15.63 +/- 1.00 0.005% * 0.4438% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD1 LEU 23 17.06 +/- 1.14 0.003% * 0.4447% (0.98 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 14.03 +/- 0.89 0.010% * 0.1338% (0.29 0.02 0.02) = 0.000% HB3 GLN 16 - QD1 LEU 23 17.50 +/- 0.37 0.002% * 0.2034% (0.45 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 LEU 23 19.96 +/- 1.31 0.001% * 0.3116% (0.69 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 LEU 23 21.16 +/- 3.16 0.001% * 0.1261% (0.28 0.02 0.02) = 0.000% HB2 GLU- 10 - QD1 LEU 23 22.70 +/- 1.46 0.001% * 0.1261% (0.28 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 3374 (2.18, 0.59, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 4.86, residual support = 35.0: T HB VAL 99 - QD1 LEU 23 2.07 +/- 0.29 99.937% * 96.2275% (1.00 4.86 35.03) = 100.000% kept T HG2 GLN 102 - QD1 LEU 23 9.07 +/- 1.19 0.017% * 0.3443% (0.87 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 23 8.30 +/- 0.51 0.034% * 0.1268% (0.32 0.02 0.02) = 0.000% HG2 GLU- 64 - QD1 LEU 23 12.31 +/- 1.11 0.003% * 0.3957% (1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - QD1 LEU 23 12.41 +/- 1.31 0.003% * 0.3476% (0.88 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 14.03 +/- 0.89 0.001% * 0.3901% (0.98 0.02 0.02) = 0.000% HB3 PRO 104 - QD1 LEU 23 15.34 +/- 0.70 0.001% * 0.3934% (0.99 0.02 0.02) = 0.000% HB3 GLU- 75 - QD1 LEU 23 12.63 +/- 0.82 0.002% * 0.1198% (0.30 0.02 0.02) = 0.000% HG2 PRO 104 - QD1 LEU 23 14.82 +/- 0.70 0.001% * 0.1632% (0.41 0.02 0.02) = 0.000% T HG2 GLN 16 - QD1 LEU 23 18.80 +/- 0.97 0.000% * 0.3890% (0.98 0.02 0.02) = 0.000% HB2 ASP- 82 - QD1 LEU 23 18.03 +/- 1.07 0.000% * 0.3559% (0.90 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 LEU 23 18.55 +/- 0.45 0.000% * 0.2621% (0.66 0.02 0.02) = 0.000% T HG3 GLN 16 - QD1 LEU 23 18.63 +/- 1.11 0.000% * 0.1354% (0.34 0.02 0.02) = 0.000% T HG2 MET 126 - QD1 LEU 23 25.48 +/- 1.91 0.000% * 0.2882% (0.73 0.02 0.02) = 0.000% T HG3 MET 126 - QD1 LEU 23 25.35 +/- 1.77 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 3375 (2.76, 0.59, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 2.28, residual support = 3.76: HE3 LYS+ 20 - QD1 LEU 23 4.43 +/- 0.47 97.043% * 98.0268% (0.61 2.29 3.77) = 99.960% kept HA1 GLY 58 - QD1 LEU 23 8.30 +/- 0.51 2.927% * 1.3058% (0.92 0.02 0.02) = 0.040% HB2 ASN 119 - QD1 LEU 23 19.83 +/- 1.94 0.016% * 0.3526% (0.25 0.02 0.02) = 0.000% HB3 ASP- 115 - QD1 LEU 23 20.75 +/- 2.08 0.015% * 0.3148% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3376 (4.79, 0.59, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.63, residual support = 150.4: HA LEU 23 - QD1 LEU 23 2.30 +/- 0.44 99.996% * 99.5460% (0.80 5.63 150.41) = 100.000% kept HA ASN 15 - QD1 LEU 23 14.85 +/- 0.43 0.003% * 0.3034% (0.69 0.02 0.02) = 0.000% HB THR 39 - QD1 LEU 23 15.46 +/- 0.51 0.002% * 0.1507% (0.34 0.02 0.02) = 0.000% Distance limit 4.73 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 = 39.0: HZ3 TRP 51 - QD1 LEU 23 1.96 +/- 0.37 99.995% * 98.9575% (0.38 3.87 39.02) = 100.000% kept QE TYR 83 - QD1 LEU 23 11.50 +/- 0.61 0.005% * 1.0425% (0.76 0.02 0.02) = 0.000% Distance limit 5.26 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 = 4.97, residual support = 39.0: HH2 TRP 51 - QD1 LEU 23 2.68 +/- 0.62 99.445% * 99.7769% (0.95 4.97 39.02) = 99.999% kept HN TRP 51 - QD1 LEU 23 7.72 +/- 0.47 0.555% * 0.2231% (0.53 0.02 39.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3379 (2.93, 0.59, 22.78 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 HIS+ 98 - QD1 LEU 23 7.34 +/- 0.43 47.827% * 15.4059% (0.57 0.02 0.02) = 40.546% HE3 LYS+ 60 - QD1 LEU 23 9.10 +/- 2.24 24.402% * 26.2610% (0.97 0.02 0.02) = 35.264% HA1 GLY 58 - QD1 LEU 23 8.30 +/- 0.51 23.573% * 17.0811% (0.63 0.02 0.02) = 22.157% HB3 ASN 57 - QD1 LEU 23 11.29 +/- 0.74 3.805% * 7.5658% (0.28 0.02 0.02) = 1.584% HB2 CYS 121 - QD1 LEU 23 17.18 +/- 1.00 0.298% * 24.4041% (0.90 0.02 0.02) = 0.400% HE3 LYS+ 81 - QD1 LEU 23 20.98 +/- 1.23 0.095% * 9.2821% (0.34 0.02 0.02) = 0.049% Peak unassigned. Peak 3380 (7.35, 0.59, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 3.25, residual support = 39.0: HZ2 TRP 51 - QD1 LEU 23 4.54 +/- 0.76 93.737% * 97.9222% (0.53 3.25 39.02) = 99.958% kept HE22 GLN 102 - QD1 LEU 23 8.34 +/- 0.89 3.575% * 0.6951% (0.61 0.02 0.02) = 0.027% QE PHE 34 - QD1 LEU 23 9.91 +/- 0.52 1.301% * 0.6029% (0.53 0.02 0.02) = 0.009% HZ PHE 34 - QD1 LEU 23 10.79 +/- 0.71 0.777% * 0.6029% (0.53 0.02 0.02) = 0.005% QD PHE 34 - QD1 LEU 23 11.17 +/- 0.42 0.611% * 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 = 39.0: HE3 TRP 51 - QD1 LEU 23 3.45 +/- 0.64 99.990% * 99.4378% (0.76 1.74 39.02) = 100.000% kept HN ASP- 82 - QD1 LEU 23 17.05 +/- 0.64 0.010% * 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 = 5.62, residual support = 150.4: HN LEU 23 - QD1 LEU 23 2.81 +/- 0.47 95.104% * 99.3490% (0.49 5.62 150.41) = 99.966% kept HN ILE 29 - QD1 LEU 23 4.81 +/- 0.55 4.896% * 0.6510% (0.90 0.02 2.02) = 0.034% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 3383 (7.56, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3384 (7.33, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3385 (7.91, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3386 (8.24, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3387 (1.64, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3388 (1.59, 0.85, 23.55 ppm): 8 chemical-shift based assignments, quality = 0.0986, support = 0.0188, residual support = 0.0188: T HG LEU 17 - QD2 LEU 90 4.67 +/- 1.52 95.774% * 10.9108% (0.10 0.02 0.02) = 94.216% kept HB3 LYS+ 32 - QD2 LEU 90 11.46 +/- 1.22 1.036% * 26.4809% (0.25 0.02 0.02) = 2.473% HB ILE 19 - QD2 LEU 90 10.03 +/- 1.32 1.830% * 11.8986% (0.11 0.02 0.02) = 1.963% HD3 LYS+ 32 - QD2 LEU 90 13.37 +/- 1.27 0.431% * 19.2719% (0.18 0.02 0.02) = 0.748% HD3 LYS+ 81 - QD2 LEU 90 13.18 +/- 2.51 0.835% * 7.3791% (0.07 0.02 0.02) = 0.556% HG3 LYS+ 78 - QD2 LEU 90 17.39 +/- 2.33 0.077% * 4.0950% (0.04 0.02 0.02) = 0.028% HG2 LYS+ 110 - QD2 LEU 90 26.89 +/- 2.70 0.008% * 10.9108% (0.10 0.02 0.02) = 0.008% HD3 LYS+ 60 - QD2 LEU 90 23.93 +/- 2.97 0.009% * 9.0529% (0.09 0.02 0.02) = 0.008% Distance limit 3.80 A violated in 13 structures by 1.11 A, eliminated. Peak unassigned. Peak 3389 (0.85, 0.85, 23.55 ppm): 8 chemical-shift based assignments, quality = 0.134, support = 1.49, residual support = 14.5: O QD1 LEU 90 - QD2 LEU 90 2.05 +/- 0.06 96.395% * 91.0099% (0.13 1.49 14.54) = 99.972% kept T QD2 LEU 17 - QD2 LEU 90 4.64 +/- 1.22 2.749% * 0.3591% (0.04 0.02 0.02) = 0.011% T QG2 VAL 13 - QD2 LEU 90 7.62 +/- 1.87 0.382% * 2.2812% (0.25 0.02 0.02) = 0.010% T QG1 VAL 13 - QD2 LEU 90 6.29 +/- 1.31 0.432% * 1.3176% (0.14 0.02 0.02) = 0.006% T QG1 VAL 94 - QD2 LEU 90 8.09 +/- 0.97 0.041% * 0.7183% (0.08 0.02 0.02) = 0.000% T QD1 ILE 29 - QD2 LEU 90 14.94 +/- 1.16 0.001% * 1.3176% (0.14 0.02 0.02) = 0.000% QG2 ILE 100 - QD2 LEU 90 19.33 +/- 1.37 0.000% * 1.1328% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 117 - QD2 LEU 90 29.75 +/- 4.23 0.000% * 1.8635% (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 = 0.141, support = 0.0161, residual support = 0.807: HA2 GLY 92 - QD2 LEU 90 6.78 +/- 1.31 84.863% * 15.4260% (0.17 0.02 1.00) = 80.689% kept HD3 PRO 86 - QD2 LEU 90 11.10 +/- 2.16 14.458% * 20.7306% (0.23 0.02 0.02) = 18.474% HB3 SER 41 - QD2 LEU 90 17.30 +/- 1.61 0.519% * 21.6727% (0.25 0.02 0.02) = 0.694% HD3 PRO 112 - QD2 LEU 90 23.33 +/- 2.10 0.085% * 18.7578% (0.21 0.02 0.02) = 0.099% HD3 PRO 116 - QD2 LEU 90 29.48 +/- 3.25 0.027% * 19.4800% (0.22 0.02 0.02) = 0.033% HA LYS+ 117 - QD2 LEU 90 28.47 +/- 4.13 0.047% * 3.9329% (0.04 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 15 structures by 1.48 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 = 149.7: O T QD1 LEU 23 - QD2 LEU 23 2.07 +/- 0.05 47.866% * 98.4572% (0.92 4.97 150.41) = 99.545% kept O QG2 VAL 122 - QG1 VAL 122 2.05 +/- 0.05 50.215% * 0.4261% (0.99 0.02 0.02) = 0.452% QD1 ILE 101 - QD2 LEU 23 3.76 +/- 0.62 1.910% * 0.0799% (0.19 0.02 0.02) = 0.003% QG2 ILE 48 - QD2 LEU 23 8.99 +/- 0.44 0.007% * 0.0636% (0.15 0.02 0.02) = 0.000% T QD1 LEU 23 - QG1 VAL 122 14.08 +/- 0.97 0.001% * 0.4186% (0.97 0.02 0.02) = 0.000% QG2 VAL 122 - QD2 LEU 23 16.08 +/- 0.64 0.000% * 0.4029% (0.94 0.02 0.02) = 0.000% QD1 ILE 101 - QG1 VAL 122 14.66 +/- 0.89 0.000% * 0.0845% (0.20 0.02 0.02) = 0.000% QG2 ILE 48 - QG1 VAL 122 16.45 +/- 1.60 0.000% * 0.0672% (0.16 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3392 (2.17, 0.29, 23.82 ppm): 30 chemical-shift based assignments, quality = 0.511, support = 0.848, residual support = 9.24: HG2 PRO 112 - QG1 VAL 122 4.97 +/- 0.91 33.256% * 53.3015% (0.96 1.60 17.43) = 53.022% kept HB VAL 99 - QD2 LEU 23 4.58 +/- 0.33 45.797% * 34.1572% (0.68 1.46 35.03) = 46.791% HB VAL 47 - QD2 LEU 23 6.25 +/- 0.93 9.506% * 0.2890% (0.42 0.02 0.02) = 0.082% HB3 GLU- 75 - QG1 VAL 122 6.67 +/- 0.96 5.484% * 0.2873% (0.42 0.02 0.02) = 0.047% HB2 ASP- 82 - QG1 VAL 122 10.75 +/- 2.50 0.808% * 0.6352% (0.92 0.02 0.02) = 0.015% HA1 GLY 58 - QD2 LEU 23 7.59 +/- 0.63 2.478% * 0.1927% (0.28 0.02 0.02) = 0.014% HB3 LYS+ 78 - QG1 VAL 122 9.85 +/- 2.35 1.375% * 0.2124% (0.31 0.02 0.02) = 0.009% HG2 GLN 102 - QD2 LEU 23 10.40 +/- 1.17 0.387% * 0.6098% (0.88 0.02 0.02) = 0.007% HG3 GLU- 64 - QD2 LEU 23 13.27 +/- 1.30 0.101% * 0.6118% (0.89 0.02 0.02) = 0.002% HG2 GLU- 64 - QD2 LEU 23 13.24 +/- 1.13 0.087% * 0.6200% (0.90 0.02 0.02) = 0.002% HG2 GLN 102 - QG1 VAL 122 13.36 +/- 1.44 0.077% * 0.6509% (0.94 0.02 0.02) = 0.002% HG2 MET 126 - QG1 VAL 122 10.92 +/- 1.10 0.280% * 0.1716% (0.25 0.02 0.02) = 0.001% HG2 GLU- 64 - QG1 VAL 122 14.65 +/- 1.76 0.050% * 0.6618% (0.96 0.02 0.02) = 0.001% HG3 GLU- 64 - QG1 VAL 122 15.12 +/- 1.49 0.038% * 0.6530% (0.94 0.02 0.02) = 0.001% HG2 PRO 104 - QD2 LEU 23 14.84 +/- 0.71 0.040% * 0.5781% (0.84 0.02 0.02) = 0.001% HB VAL 99 - QG1 VAL 122 14.94 +/- 1.03 0.039% * 0.4997% (0.72 0.02 0.02) = 0.001% HB3 PRO 104 - QD2 LEU 23 15.55 +/- 0.63 0.030% * 0.4927% (0.71 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 23 16.28 +/- 0.79 0.022% * 0.6246% (0.90 0.02 0.02) = 0.000% HG2 PRO 104 - QG1 VAL 122 20.33 +/- 3.96 0.020% * 0.6171% (0.89 0.02 0.02) = 0.000% HB3 GLU- 75 - QD2 LEU 23 14.78 +/- 0.74 0.040% * 0.2691% (0.39 0.02 0.02) = 0.000% HB3 PRO 104 - QG1 VAL 122 19.58 +/- 3.44 0.016% * 0.5259% (0.76 0.02 0.02) = 0.000% HB VAL 47 - QG1 VAL 122 16.52 +/- 1.37 0.022% * 0.3085% (0.45 0.02 0.02) = 0.000% HG2 GLN 16 - QD2 LEU 23 19.29 +/- 0.93 0.009% * 0.5162% (0.75 0.02 0.02) = 0.000% HB2 ASP- 82 - QD2 LEU 23 20.02 +/- 1.07 0.007% * 0.5951% (0.86 0.02 0.02) = 0.000% HB3 PRO 35 - QD2 LEU 23 19.09 +/- 0.53 0.008% * 0.3881% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 78 - QD2 LEU 23 18.43 +/- 0.90 0.011% * 0.1990% (0.29 0.02 0.02) = 0.000% HA1 GLY 58 - QG1 VAL 122 19.76 +/- 1.36 0.007% * 0.2057% (0.30 0.02 0.02) = 0.000% HB3 PRO 35 - QG1 VAL 122 23.52 +/- 2.48 0.003% * 0.4143% (0.60 0.02 0.02) = 0.000% HG2 GLN 16 - QG1 VAL 122 25.65 +/- 2.52 0.002% * 0.5510% (0.80 0.02 0.02) = 0.000% HG2 MET 126 - QD2 LEU 23 27.60 +/- 2.17 0.001% * 0.1607% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.13 A, kept. Peak 3393 (2.76, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.489, support = 0.747, residual support = 3.75: T HE3 LYS+ 20 - QD2 LEU 23 4.46 +/- 0.15 87.979% * 85.0588% (0.49 0.75 3.77) = 99.650% kept HA1 GLY 58 - QD2 LEU 23 7.59 +/- 0.63 4.080% * 3.9702% (0.86 0.02 0.02) = 0.216% HB2 ASN 119 - QG1 VAL 122 8.59 +/- 1.82 5.847% * 1.4204% (0.31 0.02 0.02) = 0.111% T HB3 ASP- 115 - QG1 VAL 122 11.31 +/- 2.71 2.051% * 0.8059% (0.17 0.02 0.02) = 0.022% HA1 GLY 58 - QG1 VAL 122 19.76 +/- 1.36 0.013% * 4.2379% (0.92 0.02 0.02) = 0.001% T HE3 LYS+ 20 - QG1 VAL 122 19.52 +/- 1.42 0.014% * 2.4212% (0.52 0.02 0.02) = 0.000% HB2 ASN 119 - QD2 LEU 23 21.90 +/- 2.08 0.009% * 1.3307% (0.29 0.02 0.02) = 0.000% T HB3 ASP- 115 - QD2 LEU 23 22.56 +/- 2.14 0.007% * 0.7550% (0.16 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): 12 chemical-shift based assignments, quality = 0.508, support = 0.0168, residual support = 0.0168: HB2 CYS 121 - QG1 VAL 122 4.61 +/- 1.04 85.263% * 6.6922% (0.60 0.02 0.02) = 84.057% kept HA1 GLY 58 - QD2 LEU 23 7.59 +/- 0.63 7.450% * 6.9448% (0.63 0.02 0.02) = 7.622% HE3 LYS+ 60 - QD2 LEU 23 9.98 +/- 2.14 3.022% * 5.0314% (0.45 0.02 0.02) = 2.240% HB2 HIS+ 98 - QD2 LEU 23 9.83 +/- 0.48 1.417% * 9.5419% (0.86 0.02 0.02) = 1.991% HB3 ASN 57 - QD2 LEU 23 10.11 +/- 0.81 1.237% * 10.2451% (0.92 0.02 0.02) = 1.866% HB2 HIS+ 98 - QG1 VAL 122 10.92 +/- 1.56 1.197% * 10.1853% (0.92 0.02 0.02) = 1.797% HE3 LYS+ 60 - QG1 VAL 122 15.03 +/- 2.34 0.258% * 5.3706% (0.48 0.02 0.02) = 0.204% HE3 LYS+ 81 - QG1 VAL 122 17.08 +/- 3.07 0.085% * 11.0336% (1.00 0.02 0.02) = 0.138% HA1 GLY 58 - QG1 VAL 122 19.76 +/- 1.36 0.026% * 7.4131% (0.67 0.02 0.02) = 0.028% HB2 CYS 121 - QD2 LEU 23 19.51 +/- 0.95 0.024% * 6.2695% (0.57 0.02 0.02) = 0.022% HB3 ASN 57 - QG1 VAL 122 22.68 +/- 1.64 0.012% * 10.9359% (0.99 0.02 0.02) = 0.019% HE3 LYS+ 81 - QD2 LEU 23 22.60 +/- 1.41 0.010% * 10.3366% (0.93 0.02 0.02) = 0.015% 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 3395 (3.26, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.232, support = 0.02, residual support = 0.02: HD3 ARG+ 53 - QD2 LEU 23 4.51 +/- 1.22 99.839% * 22.8692% (0.23 0.02 0.02) = 99.817% kept HE3 LYS+ 63 - QG1 VAL 122 17.63 +/- 2.46 0.065% * 27.2195% (0.28 0.02 0.02) = 0.077% HE3 LYS+ 63 - QD2 LEU 23 18.65 +/- 0.85 0.055% * 25.5001% (0.26 0.02 0.02) = 0.061% HD3 ARG+ 53 - QG1 VAL 122 19.61 +/- 1.17 0.042% * 24.4112% (0.25 0.02 0.02) = 0.044% Distance limit 5.50 A violated in 4 structures by 0.18 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3396 (3.72, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.488, support = 0.707, residual support = 38.8: HB2 TRP 51 - QD2 LEU 23 4.00 +/- 0.60 90.845% * 80.2619% (0.49 0.71 39.02) = 99.523% kept HB3 SER 69 - QG1 VAL 122 8.10 +/- 2.31 8.493% * 3.9783% (0.86 0.02 0.02) = 0.461% HA LEU 43 - QD2 LEU 23 10.51 +/- 0.66 0.347% * 1.4656% (0.32 0.02 0.02) = 0.007% HA LYS+ 81 - QG1 VAL 122 14.61 +/- 2.73 0.108% * 2.7817% (0.60 0.02 0.02) = 0.004% HB3 SER 69 - QD2 LEU 23 14.57 +/- 0.74 0.052% * 3.7270% (0.81 0.02 0.02) = 0.003% HD3 PRO 104 - QD2 LEU 23 12.94 +/- 0.70 0.103% * 0.5815% (0.13 0.02 0.02) = 0.001% HA LEU 43 - QG1 VAL 122 18.60 +/- 1.86 0.015% * 1.5644% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 23 19.57 +/- 0.76 0.009% * 2.6060% (0.57 0.02 0.02) = 0.000% HB2 TRP 51 - QG1 VAL 122 20.76 +/- 1.07 0.006% * 2.4129% (0.52 0.02 0.02) = 0.000% HD3 PRO 104 - QG1 VAL 122 19.13 +/- 3.12 0.022% * 0.6207% (0.13 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 = 0.24, support = 0.0137, residual support = 0.0137: HB3 SER 27 - QD2 LEU 23 5.35 +/- 1.03 77.402% * 3.6604% (0.35 0.02 0.02) = 68.547% kept HA2 GLY 114 - QG1 VAL 122 9.51 +/- 2.54 10.342% * 6.3143% (0.60 0.02 0.02) = 15.799% HB3 SER 77 - QG1 VAL 122 10.16 +/- 2.20 5.253% * 6.3143% (0.60 0.02 0.02) = 8.026% HA LYS+ 117 - QG1 VAL 122 13.13 +/- 2.77 1.272% * 9.6101% (0.92 0.02 0.02) = 2.957% HA GLU- 45 - QD2 LEU 23 10.56 +/- 0.42 1.913% * 3.3268% (0.32 0.02 0.02) = 1.540% HB2 SER 85 - QG1 VAL 122 13.93 +/- 2.30 0.576% * 6.7346% (0.64 0.02 0.02) = 0.938% HD3 PRO 86 - QG1 VAL 122 12.59 +/- 2.51 1.319% * 1.8232% (0.17 0.02 0.02) = 0.582% HD3 PRO 116 - QG1 VAL 122 12.49 +/- 2.98 0.842% * 2.3177% (0.22 0.02 0.02) = 0.472% HB2 SER 85 - QD2 LEU 23 16.32 +/- 1.40 0.183% * 6.3092% (0.60 0.02 0.02) = 0.279% HB3 SER 88 - QG1 VAL 122 18.37 +/- 2.73 0.095% * 7.1510% (0.68 0.02 0.02) = 0.164% HB3 SER 77 - QD2 LEU 23 17.41 +/- 1.07 0.104% * 5.9154% (0.57 0.02 0.02) = 0.149% HD3 PRO 86 - QD2 LEU 23 15.04 +/- 1.99 0.359% * 1.7080% (0.16 0.02 0.02) = 0.148% HB3 SER 88 - QD2 LEU 23 18.09 +/- 1.99 0.075% * 6.6993% (0.64 0.02 0.02) = 0.122% HA2 GLY 114 - QD2 LEU 23 20.18 +/- 2.37 0.055% * 5.9154% (0.57 0.02 0.02) = 0.079% HA2 GLY 92 - QD2 LEU 23 17.66 +/- 0.41 0.087% * 3.6604% (0.35 0.02 0.02) = 0.077% HA GLU- 45 - QG1 VAL 122 18.99 +/- 1.80 0.054% * 3.5511% (0.34 0.02 0.02) = 0.046% HA LYS+ 117 - QD2 LEU 23 23.87 +/- 2.92 0.017% * 9.0031% (0.86 0.02 0.02) = 0.037% HD3 PRO 116 - QD2 LEU 23 22.44 +/- 2.77 0.027% * 2.1713% (0.21 0.02 0.02) = 0.014% HB3 SER 27 - QG1 VAL 122 23.89 +/- 1.01 0.014% * 3.9072% (0.37 0.02 0.02) = 0.013% HA2 GLY 92 - QG1 VAL 122 25.38 +/- 2.39 0.012% * 3.9072% (0.37 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 9 structures by 0.39 A, eliminated. Peak unassigned. Peak 3398 (4.35, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.457, support = 0.0186, residual support = 0.0186: HA2 GLY 26 - QD2 LEU 23 3.47 +/- 1.19 85.341% * 18.7426% (0.49 0.02 0.02) = 93.204% kept HA TRP 51 - QD2 LEU 23 5.78 +/- 0.63 14.416% * 7.9312% (0.21 0.02 39.02) = 6.663% HA LYS+ 60 - QD2 LEU 23 11.36 +/- 0.97 0.148% * 7.0500% (0.18 0.02 0.02) = 0.061% HB THR 61 - QD2 LEU 23 12.98 +/- 0.79 0.061% * 14.6455% (0.38 0.02 0.02) = 0.052% HA LYS+ 60 - QG1 VAL 122 17.00 +/- 2.03 0.021% * 7.5253% (0.20 0.02 0.02) = 0.009% HB THR 61 - QG1 VAL 122 18.76 +/- 1.63 0.008% * 15.6330% (0.41 0.02 0.02) = 0.008% HA2 GLY 26 - QG1 VAL 122 21.37 +/- 0.96 0.002% * 20.0064% (0.52 0.02 0.02) = 0.003% HA TRP 51 - QG1 VAL 122 22.33 +/- 1.12 0.002% * 8.4659% (0.22 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.08 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3399 (7.33, 0.29, 23.82 ppm): 12 chemical-shift based assignments, quality = 0.929, support = 3.25, residual support = 39.0: HZ2 TRP 51 - QD2 LEU 23 4.50 +/- 0.39 85.683% * 94.5768% (0.93 3.25 39.02) = 99.930% kept HN VAL 47 - QD2 LEU 23 6.79 +/- 0.38 8.318% * 0.3768% (0.60 0.02 0.02) = 0.039% HN ARG+ 84 - QG1 VAL 122 9.06 +/- 2.44 4.274% * 0.3782% (0.60 0.02 0.02) = 0.020% QE PHE 34 - QD2 LEU 23 10.05 +/- 0.33 0.746% * 0.5825% (0.93 0.02 0.02) = 0.005% HZ PHE 34 - QD2 LEU 23 10.72 +/- 0.49 0.507% * 0.5825% (0.93 0.02 0.02) = 0.004% QD PHE 34 - QD2 LEU 23 11.53 +/- 0.38 0.329% * 0.4230% (0.67 0.02 0.02) = 0.002% HZ2 TRP 51 - QG1 VAL 122 17.39 +/- 1.13 0.032% * 0.6236% (0.99 0.02 0.02) = 0.000% QE PHE 34 - QG1 VAL 122 18.87 +/- 1.92 0.020% * 0.6236% (0.99 0.02 0.02) = 0.000% HN ARG+ 84 - QD2 LEU 23 16.85 +/- 0.85 0.035% * 0.3533% (0.56 0.02 0.02) = 0.000% HN VAL 47 - QG1 VAL 122 18.00 +/- 1.42 0.025% * 0.4034% (0.64 0.02 0.02) = 0.000% QD PHE 34 - QG1 VAL 122 18.68 +/- 1.94 0.021% * 0.4528% (0.72 0.02 0.02) = 0.000% HZ PHE 34 - QG1 VAL 122 21.48 +/- 2.20 0.009% * 0.6236% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.31, residual support = 39.0: HH2 TRP 51 - QD2 LEU 23 3.54 +/- 0.47 95.603% * 98.8893% (0.92 4.31 39.02) = 99.986% kept HN TRP 51 - QD2 LEU 23 6.59 +/- 0.56 4.379% * 0.2993% (0.60 0.02 39.02) = 0.014% HH2 TRP 51 - QG1 VAL 122 16.44 +/- 1.06 0.015% * 0.4910% (0.99 0.02 0.02) = 0.000% HN TRP 51 - QG1 VAL 122 21.17 +/- 1.30 0.003% * 0.3204% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.24, residual support = 39.0: HZ3 TRP 51 - QD2 LEU 23 2.49 +/- 0.75 96.879% * 98.0992% (0.88 3.24 39.02) = 99.979% kept QE TYR 83 - QG1 VAL 122 7.39 +/- 2.11 3.105% * 0.6478% (0.94 0.02 0.02) = 0.021% QE TYR 83 - QD2 LEU 23 13.27 +/- 0.68 0.013% * 0.6052% (0.88 0.02 0.02) = 0.000% HZ3 TRP 51 - QG1 VAL 122 17.21 +/- 1.13 0.004% * 0.6478% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3402 (3.70, 3.71, 65.41 ppm): 1 diagonal assignment: HB3 SER 69 - HB3 SER 69 (0.65) kept Peak 3404 (2.22, 3.71, 65.41 ppm): 18 chemical-shift based assignments, quality = 0.543, support = 0.0137, residual support = 0.0137: HG3 MET 97 - HB3 SER 69 7.97 +/- 1.28 71.355% * 6.5342% (0.79 0.02 0.02) = 68.725% kept HG2 PRO 112 - HB3 SER 69 10.00 +/- 0.92 22.229% * 7.8212% (0.95 0.02 0.02) = 25.627% HG3 GLN 102 - HB3 SER 69 16.16 +/- 1.31 1.224% * 7.8054% (0.94 0.02 0.02) = 1.409% HG3 GLU- 109 - HB3 SER 69 18.84 +/- 2.75 1.108% * 7.7536% (0.94 0.02 0.02) = 1.267% HG2 GLU- 64 - HB3 SER 69 18.23 +/- 1.47 0.598% * 6.6945% (0.81 0.02 0.02) = 0.590% HG3 MET 126 - HB3 SER 69 20.13 +/- 4.21 0.652% * 5.6805% (0.69 0.02 0.02) = 0.546% HG3 GLU- 18 - HB3 SER 69 19.29 +/- 0.90 0.409% * 7.5495% (0.91 0.02 0.02) = 0.455% HG3 GLU- 64 - HB3 SER 69 18.51 +/- 1.03 0.528% * 4.1891% (0.51 0.02 0.02) = 0.326% HB2 GLU- 50 - HB3 SER 69 21.57 +/- 1.00 0.207% * 7.2214% (0.87 0.02 0.02) = 0.221% HB3 PRO 35 - HB3 SER 69 21.42 +/- 1.30 0.219% * 6.5050% (0.79 0.02 0.02) = 0.210% HB3 ASN 15 - HB3 SER 69 21.46 +/- 1.15 0.223% * 3.2160% (0.39 0.02 0.02) = 0.106% HG3 GLN 16 - HB3 SER 69 21.86 +/- 1.20 0.204% * 3.5072% (0.42 0.02 0.02) = 0.105% HG2 MET 126 - HB3 SER 69 20.36 +/- 3.90 0.557% * 1.2070% (0.15 0.02 0.02) = 0.099% HA1 GLY 58 - HB3 SER 69 21.20 +/- 1.05 0.219% * 3.0422% (0.37 0.02 0.02) = 0.098% HB3 PRO 52 - HB3 SER 69 25.36 +/- 1.06 0.085% * 7.6679% (0.93 0.02 0.02) = 0.096% HG3 GLU- 10 - HB3 SER 69 24.64 +/- 2.55 0.105% * 4.4289% (0.54 0.02 0.02) = 0.068% HG3 GLU- 56 - HB3 SER 69 28.72 +/- 1.42 0.039% * 5.0606% (0.61 0.02 0.02) = 0.029% HG2 GLU- 56 - HB3 SER 69 28.75 +/- 1.46 0.039% * 4.1157% (0.50 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 20 structures by 2.47 A, eliminated. Peak unassigned. Peak 3405 (1.67, 3.71, 65.41 ppm): 9 chemical-shift based assignments, quality = 0.895, support = 2.96, residual support = 5.67: HG3 ARG+ 84 - HB3 SER 69 3.47 +/- 0.47 99.013% * 95.6488% (0.89 2.96 5.67) = 99.993% kept HB3 MET 97 - HB3 SER 69 8.88 +/- 0.76 0.523% * 0.6841% (0.95 0.02 0.02) = 0.004% HB3 LYS+ 66 - HB3 SER 69 10.06 +/- 0.68 0.217% * 0.6602% (0.91 0.02 0.02) = 0.002% HB ILE 100 - HB3 SER 69 11.99 +/- 0.71 0.077% * 0.6705% (0.93 0.02 0.02) = 0.001% HB3 ARG+ 22 - HB3 SER 69 12.32 +/- 1.12 0.069% * 0.3330% (0.46 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 SER 69 12.38 +/- 1.15 0.068% * 0.3067% (0.42 0.02 0.02) = 0.000% T HB3 LYS+ 81 - HB3 SER 69 14.11 +/- 0.79 0.028% * 0.6315% (0.87 0.02 0.02) = 0.000% HB3 MET 126 - HB3 SER 69 19.88 +/- 3.89 0.005% * 0.6780% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 SER 69 29.07 +/- 1.48 0.000% * 0.3873% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3406 (0.86, 3.71, 65.41 ppm): 7 chemical-shift based assignments, quality = 0.435, support = 0.0115, residual support = 0.0115: QG2 ILE 100 - HB3 SER 69 11.42 +/- 0.75 33.898% * 21.8441% (0.76 0.02 0.02) = 57.484% kept QG2 VAL 125 - HB3 SER 69 11.36 +/- 3.48 50.536% * 6.0735% (0.21 0.02 0.02) = 23.827% QD1 LEU 90 - HB3 SER 69 16.29 +/- 1.95 6.861% * 22.7861% (0.79 0.02 0.02) = 12.137% QD1 ILE 29 - HB3 SER 69 15.90 +/- 0.89 5.526% * 7.5848% (0.26 0.02 0.02) = 3.254% HG2 LYS+ 117 - HB3 SER 69 22.20 +/- 2.97 1.443% * 13.2786% (0.46 0.02 0.02) = 1.487% QG2 VAL 13 - HB3 SER 69 21.96 +/- 1.29 0.766% * 20.8481% (0.72 0.02 0.02) = 1.239% QG1 VAL 13 - HB3 SER 69 21.22 +/- 1.22 0.970% * 7.5848% (0.26 0.02 0.02) = 0.571% Distance limit 5.50 A violated in 20 structures by 5.92 A, eliminated. Peak unassigned. Peak 3407 (0.46, 3.71, 65.41 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 3.34, residual support = 35.5: T QD2 LEU 74 - HB3 SER 69 2.62 +/- 0.71 99.951% * 99.7713% (0.93 3.34 35.54) = 100.000% kept T QD2 LEU 43 - HB3 SER 69 11.35 +/- 1.76 0.049% * 0.2287% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.03, residual support = 35.5: T QD1 LEU 74 - HB3 SER 69 2.91 +/- 0.41 100.000% *100.0000% (0.82 4.03 35.54) = 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): 18 chemical-shift based assignments, quality = 0.381, support = 0.0117, residual support = 0.0117: HG3 MET 97 - HB2 SER 69 8.29 +/- 1.93 61.682% * 6.5342% (0.65 0.02 0.02) = 58.352% kept HG2 PRO 112 - HB2 SER 69 9.71 +/- 0.97 31.361% * 7.8212% (0.78 0.02 0.02) = 35.512% HG3 GLN 102 - HB2 SER 69 15.97 +/- 1.34 1.490% * 7.8054% (0.78 0.02 0.02) = 1.684% HG3 GLU- 109 - HB2 SER 69 18.47 +/- 2.70 1.435% * 7.7536% (0.78 0.02 0.02) = 1.611% HG2 GLU- 64 - HB2 SER 69 18.19 +/- 1.22 0.631% * 6.6945% (0.67 0.02 0.02) = 0.611% HG3 MET 126 - HB2 SER 69 19.73 +/- 4.14 0.687% * 5.6805% (0.57 0.02 0.02) = 0.565% HG3 GLU- 18 - HB2 SER 69 19.74 +/- 1.46 0.339% * 7.5495% (0.76 0.02 0.02) = 0.371% HG3 GLU- 64 - HB2 SER 69 18.51 +/- 0.83 0.547% * 4.1891% (0.42 0.02 0.02) = 0.332% HB2 GLU- 50 - HB2 SER 69 21.80 +/- 1.35 0.193% * 7.2214% (0.72 0.02 0.02) = 0.202% HB3 PRO 35 - HB2 SER 69 21.88 +/- 1.93 0.188% * 6.5050% (0.65 0.02 0.02) = 0.177% HG2 MET 126 - HB2 SER 69 20.00 +/- 3.82 0.610% * 1.2070% (0.12 0.02 0.02) = 0.107% HA1 GLY 58 - HB2 SER 69 21.25 +/- 1.09 0.219% * 3.0422% (0.30 0.02 0.02) = 0.096% HB3 PRO 52 - HB2 SER 69 25.53 +/- 1.11 0.083% * 7.6679% (0.77 0.02 0.02) = 0.092% HB3 ASN 15 - HB2 SER 69 21.92 +/- 1.56 0.189% * 3.2160% (0.32 0.02 0.02) = 0.088% HG3 GLN 16 - HB2 SER 69 22.35 +/- 1.70 0.173% * 3.5072% (0.35 0.02 0.02) = 0.088% HG3 GLU- 10 - HB2 SER 69 25.19 +/- 3.10 0.097% * 4.4289% (0.44 0.02 0.02) = 0.062% HG3 GLU- 56 - HB2 SER 69 28.84 +/- 1.55 0.038% * 5.0606% (0.51 0.02 0.02) = 0.028% HG2 GLU- 56 - HB2 SER 69 28.87 +/- 1.74 0.037% * 4.1157% (0.41 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 17 structures by 2.89 A, eliminated. Peak unassigned. Peak 3410 (1.67, 3.54, 65.47 ppm): 9 chemical-shift based assignments, quality = 0.775, support = 0.75, residual support = 5.67: HG3 ARG+ 84 - HB2 SER 69 3.98 +/- 0.59 97.369% * 85.6712% (0.78 0.75 5.67) = 99.941% kept HB3 MET 97 - HB2 SER 69 9.24 +/- 1.30 1.509% * 2.0672% (0.70 0.02 0.02) = 0.037% HB3 LYS+ 66 - HB2 SER 69 9.94 +/- 0.67 0.562% * 1.7616% (0.60 0.02 0.02) = 0.012% HB ILE 100 - HB2 SER 69 11.88 +/- 0.69 0.188% * 1.8457% (0.63 0.02 0.02) = 0.004% HG13 ILE 19 - HB2 SER 69 12.84 +/- 1.57 0.146% * 1.6738% (0.57 0.02 0.02) = 0.003% HB3 LYS+ 81 - HB2 SER 69 14.45 +/- 1.26 0.055% * 2.2999% (0.78 0.02 0.02) = 0.002% HB3 ARG+ 22 - HB2 SER 69 12.52 +/- 1.25 0.158% * 0.5748% (0.20 0.02 0.02) = 0.001% HB3 MET 126 - HB2 SER 69 19.50 +/- 3.81 0.011% * 2.1805% (0.74 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB2 SER 69 29.12 +/- 1.56 0.001% * 1.9253% (0.65 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 = 3.34, residual support = 35.5: QD2 LEU 74 - HB2 SER 69 2.54 +/- 0.52 99.958% * 99.8692% (0.63 3.34 35.54) = 100.000% kept QD2 LEU 43 - HB2 SER 69 11.66 +/- 2.01 0.042% * 0.1308% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.03, residual support = 35.5: T QD1 LEU 74 - HB2 SER 69 2.70 +/- 0.60 100.000% *100.0000% (0.78 4.03 35.54) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3413 (0.91, 3.43, 65.93 ppm): 14 chemical-shift based assignments, quality = 0.293, support = 4.68, residual support = 21.7: QG1 VAL 47 - HA ILE 48 4.10 +/- 0.20 98.532% * 96.4983% (0.29 4.68 21.74) = 99.995% kept QG2 VAL 40 - HA ILE 48 9.24 +/- 0.68 0.853% * 0.3774% (0.27 0.02 0.02) = 0.003% QD1 LEU 67 - HA ILE 48 11.59 +/- 0.85 0.213% * 0.4429% (0.31 0.02 0.02) = 0.001% QG2 VAL 80 - HA ILE 48 13.79 +/- 0.90 0.078% * 0.3774% (0.27 0.02 0.02) = 0.000% HG12 ILE 68 - HA ILE 48 14.86 +/- 1.91 0.062% * 0.2796% (0.20 0.02 0.02) = 0.000% QG1 VAL 80 - HA ILE 48 14.31 +/- 1.21 0.064% * 0.2030% (0.14 0.02 0.02) = 0.000% QG2 VAL 105 - HA ILE 48 14.93 +/- 1.87 0.069% * 0.1524% (0.11 0.02 0.02) = 0.000% QG1 VAL 105 - HA ILE 48 14.45 +/- 1.15 0.060% * 0.1231% (0.09 0.02 0.02) = 0.000% QG2 VAL 87 - HA ILE 48 18.35 +/- 1.20 0.014% * 0.3774% (0.27 0.02 0.02) = 0.000% QD1 LEU 17 - HA ILE 48 16.58 +/- 0.69 0.024% * 0.1373% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA ILE 48 22.86 +/- 4.51 0.007% * 0.4671% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA ILE 48 20.33 +/- 2.67 0.010% * 0.3195% (0.23 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA ILE 48 21.72 +/- 1.62 0.005% * 0.1684% (0.12 0.02 0.02) = 0.000% QG2 VAL 125 - HA ILE 48 20.48 +/- 2.46 0.010% * 0.0762% (0.05 0.02 0.02) = 0.000% Distance limit 5.35 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 = 0.2, support = 3.68, residual support = 101.8: T QD1 ILE 48 - HA ILE 48 2.71 +/- 0.72 57.029% * 51.2818% (0.34 6.31 174.67) = 58.281% kept O HG12 ILE 48 - HA ILE 48 2.94 +/- 0.46 42.971% * 48.7182% (0.34 6.00 174.67) = 41.719% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 3415 (1.73, 3.43, 65.83 ppm): 5 chemical-shift based assignments, quality = 0.416, support = 6.31, residual support = 174.7: O T HB ILE 48 - HA ILE 48 2.94 +/- 0.09 99.975% * 99.0742% (0.42 6.31 174.67) = 100.000% kept HB3 LEU 23 - HA ILE 48 11.91 +/- 0.62 0.024% * 0.2404% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 117 - HA ILE 48 23.08 +/- 3.81 0.001% * 0.2224% (0.29 0.02 0.02) = 0.000% HB2 GLN 16 - HA ILE 48 25.14 +/- 0.69 0.000% * 0.3491% (0.46 0.02 0.02) = 0.000% HB2 LEU 17 - HA ILE 48 21.94 +/- 0.65 0.001% * 0.1139% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.619, support = 2.69, residual support = 19.2: QE PHE 34 - HG3 LYS+ 32 4.49 +/- 0.64 47.583% * 63.1488% (0.94 4.10 29.21) = 65.592% kept HZ PHE 34 - HG3 LYS+ 32 4.72 +/- 1.10 43.734% * 36.0022% (0.94 2.34 29.21) = 34.370% QD PHE 34 - HG3 LYS+ 32 6.09 +/- 0.49 8.433% * 0.2012% (0.62 0.02 29.21) = 0.037% HN VAL 47 - HG3 LYS+ 32 11.38 +/- 1.05 0.220% * 0.1761% (0.54 0.02 0.02) = 0.001% HZ2 TRP 51 - HG3 LYS+ 32 16.18 +/- 0.91 0.026% * 0.3082% (0.94 0.02 0.02) = 0.000% HN ARG+ 84 - HG3 LYS+ 32 21.56 +/- 1.37 0.005% * 0.1636% (0.50 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. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN VAL 94 - HG3 LYS+ 32 10.12 +/- 0.55 39.280% * 7.0955% (0.50 0.02 0.02) = 46.050% HN SER 49 - HG3 LYS+ 32 13.77 +/- 1.00 6.926% * 13.2193% (0.93 0.02 0.02) = 15.129% HN GLU- 12 - HG3 LYS+ 32 14.08 +/- 0.75 5.595% * 12.0950% (0.85 0.02 0.02) = 11.182% HN GLU- 45 - HG3 LYS+ 32 11.84 +/- 1.06 17.392% * 3.7497% (0.26 0.02 0.02) = 10.775% HN GLN 16 - HG3 LYS+ 32 11.01 +/- 0.71 24.859% * 2.0809% (0.15 0.02 0.02) = 8.547% HN GLY 58 - HG3 LYS+ 32 18.55 +/- 1.57 1.192% * 13.4564% (0.95 0.02 0.02) = 2.649% HN ALA 11 - HG3 LYS+ 32 15.42 +/- 0.52 3.154% * 4.6003% (0.32 0.02 0.02) = 2.397% HN LYS+ 81 - HG3 LYS+ 32 19.45 +/- 1.33 0.847% * 13.0153% (0.92 0.02 0.02) = 1.822% HN LEU 67 - HG3 LYS+ 32 20.35 +/- 0.84 0.605% * 13.0153% (0.92 0.02 0.02) = 1.300% HN VAL 105 - HG3 LYS+ 32 29.21 +/- 1.37 0.070% * 6.5645% (0.46 0.02 0.02) = 0.076% HN THR 106 - HG3 LYS+ 32 32.62 +/- 1.66 0.038% * 6.0464% (0.43 0.02 0.02) = 0.038% HN ASP- 115 - HG3 LYS+ 32 32.09 +/- 2.63 0.043% * 5.0616% (0.36 0.02 0.02) = 0.036% Peak unassigned. Peak 3418 (7.97, 1.48, 24.80 ppm): 4 chemical-shift based assignments, quality = 0.15, support = 4.9, residual support = 36.9: HN LYS+ 72 - HG3 LYS+ 72 3.85 +/- 0.63 99.906% * 99.0946% (0.15 4.90 36.90) = 100.000% kept HN LEU 43 - HG3 LYS+ 60 13.83 +/- 1.12 0.071% * 0.2584% (0.10 0.02 0.02) = 0.000% HN LYS+ 72 - HG3 LYS+ 60 17.50 +/- 1.57 0.019% * 0.3135% (0.12 0.02 0.02) = 0.000% HN LEU 43 - HG3 LYS+ 72 21.56 +/- 1.26 0.004% * 0.3334% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.0749, support = 4.74, residual support = 26.5: HN SER 41 - QG2 VAL 40 4.17 +/- 0.19 94.220% * 96.8778% (0.07 4.75 26.50) = 99.917% kept HN SER 77 - QG2 VAL 40 6.95 +/- 0.92 5.551% * 1.3340% (0.25 0.02 0.02) = 0.081% HN SER 88 - QG2 VAL 40 12.16 +/- 1.25 0.194% * 0.7034% (0.13 0.02 0.02) = 0.001% HN GLY 26 - QG2 VAL 40 15.71 +/- 0.83 0.035% * 1.0849% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3420 (7.60, 0.90, 24.44 ppm): 4 chemical-shift based assignments, quality = 0.18, support = 0.0195, residual support = 0.0195: HN LYS+ 78 - QG2 VAL 40 6.16 +/- 0.97 98.477% * 18.8452% (0.18 0.02 0.02) = 97.664% kept HN ASP- 25 - QG2 VAL 40 15.10 +/- 0.79 0.705% * 35.7396% (0.35 0.02 0.02) = 1.325% HD21 ASN 15 - QG2 VAL 40 16.68 +/- 1.07 0.542% * 25.0457% (0.25 0.02 0.02) = 0.714% HD21 ASN 57 - QG2 VAL 40 17.44 +/- 1.21 0.276% * 20.3695% (0.20 0.02 0.02) = 0.296% Distance limit 5.50 A violated in 15 structures by 0.77 A, eliminated. Peak unassigned. Peak 3421 (7.07, 0.90, 24.44 ppm): 2 chemical-shift based assignments, quality = 0.259, support = 0.747, residual support = 1.49: T QD TYR 83 - QG2 VAL 40 3.91 +/- 0.30 64.185% * 99.3247% (0.26 0.75 1.50) = 99.622% kept T QE PHE 21 - QG2 VAL 40 4.52 +/- 0.76 35.815% * 0.6753% (0.07 0.02 0.02) = 0.378% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3422 (3.17, 0.82, 25.69 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 0.02, residual support = 0.252: HB3 PHE 34 - QD2 LEU 17 4.17 +/- 0.27 99.698% * 36.6212% (0.95 0.02 0.25) = 99.770% kept HD3 ARG+ 84 - QD2 LEU 17 13.07 +/- 1.90 0.202% * 37.9467% (0.98 0.02 0.02) = 0.209% HB3 HIS+ 98 - QD2 LEU 17 14.12 +/- 0.69 0.073% * 6.7799% (0.18 0.02 0.02) = 0.014% HD2 ARG+ 53 - QD2 LEU 17 18.36 +/- 1.36 0.015% * 10.7637% (0.28 0.02 0.02) = 0.004% HA1 GLY 58 - QD2 LEU 17 19.02 +/- 0.82 0.012% * 7.8885% (0.20 0.02 0.02) = 0.003% 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 3423 (3.98, 0.82, 25.69 ppm): 3 chemical-shift based assignments, quality = 0.372, support = 0.429, residual support = 0.672: HB THR 95 - QD2 LEU 17 4.42 +/- 0.54 88.134% * 87.4217% (0.38 0.43 0.68) = 99.057% kept HA1 GLY 92 - QD2 LEU 17 7.07 +/- 0.40 5.764% * 10.1820% (0.95 0.02 0.75) = 0.754% HA THR 38 - QD2 LEU 17 7.52 +/- 0.82 6.103% * 2.3964% (0.22 0.02 0.02) = 0.188% 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 3424 (4.29, 0.82, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.986, support = 1.36, residual support = 3.37: HA ASP- 36 - QD2 LEU 17 3.83 +/- 0.83 59.390% * 90.2472% (0.99 1.37 3.39) = 99.449% kept HA LEU 90 - QD2 LEU 17 4.66 +/- 0.70 20.160% * 0.9164% (0.69 0.02 0.02) = 0.343% HA VAL 94 - QD2 LEU 17 4.95 +/- 0.79 18.717% * 0.5485% (0.41 0.02 0.17) = 0.190% HA ALA 93 - QD2 LEU 17 7.65 +/- 0.68 0.972% * 0.5485% (0.41 0.02 0.02) = 0.010% HA SER 85 - QD2 LEU 17 8.90 +/- 1.35 0.589% * 0.5007% (0.38 0.02 0.02) = 0.005% HA ARG+ 84 - QD2 LEU 17 11.11 +/- 1.15 0.102% * 0.5007% (0.38 0.02 0.02) = 0.001% HA ILE 29 - QD2 LEU 17 12.91 +/- 0.83 0.040% * 0.8092% (0.61 0.02 0.02) = 0.001% HA VAL 65 - QD2 LEU 17 15.64 +/- 1.05 0.012% * 0.4118% (0.31 0.02 0.02) = 0.000% HA CYS 121 - QD2 LEU 17 19.24 +/- 1.21 0.003% * 1.2875% (0.97 0.02 0.02) = 0.000% HB3 CYS 121 - QD2 LEU 17 19.77 +/- 1.07 0.003% * 1.1572% (0.87 0.02 0.02) = 0.000% HA PRO 52 - QD2 LEU 17 18.30 +/- 0.72 0.005% * 0.5007% (0.38 0.02 0.02) = 0.000% HD3 PRO 59 - QD2 LEU 17 18.43 +/- 1.03 0.005% * 0.5007% (0.38 0.02 0.02) = 0.000% HA VAL 122 - QD2 LEU 17 20.32 +/- 1.31 0.002% * 0.8092% (0.61 0.02 0.02) = 0.000% HA THR 106 - QD2 LEU 17 28.12 +/- 1.14 0.000% * 1.2620% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3425 (4.54, 0.82, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.78, residual support = 128.9: HA LEU 17 - QD2 LEU 17 3.05 +/- 0.64 99.938% * 98.9376% (0.73 4.78 128.87) = 100.000% kept HB THR 46 - QD2 LEU 17 11.36 +/- 1.01 0.060% * 0.2777% (0.49 0.02 0.02) = 0.000% HA ALA 103 - QD2 LEU 17 23.62 +/- 0.83 0.001% * 0.5706% (1.00 0.02 0.02) = 0.000% HA LYS+ 55 - QD2 LEU 17 21.20 +/- 0.80 0.001% * 0.2141% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3426 (1.59, 0.82, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 3.93, residual support = 128.9: O T HG LEU 17 - QD2 LEU 17 2.10 +/- 0.01 99.147% * 94.7870% (0.31 3.93 128.87) = 99.994% kept HB ILE 19 - QD2 LEU 17 4.92 +/- 0.67 0.757% * 0.5328% (0.34 0.02 0.15) = 0.004% HB3 LYS+ 32 - QD2 LEU 17 7.24 +/- 0.85 0.073% * 1.5074% (0.97 0.02 0.02) = 0.001% HD3 LYS+ 32 - QD2 LEU 17 9.23 +/- 0.81 0.016% * 1.3047% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 81 - QD2 LEU 17 11.72 +/- 1.81 0.006% * 0.3091% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 17 14.62 +/- 0.84 0.001% * 0.3477% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD2 LEU 17 19.07 +/- 1.63 0.000% * 0.3895% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 17 23.45 +/- 2.08 0.000% * 0.8218% (0.53 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 3427 (1.68, 0.82, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 0.148, residual support = 0.148: HG13 ILE 19 - QD2 LEU 17 3.77 +/- 0.74 98.301% * 63.9778% (1.00 0.15 0.15) = 99.872% kept HB3 MET 97 - QD2 LEU 17 8.34 +/- 0.54 1.165% * 4.2012% (0.49 0.02 0.02) = 0.078% HB3 LYS+ 81 - QD2 LEU 17 11.48 +/- 1.17 0.314% * 6.2675% (0.73 0.02 0.02) = 0.031% HG3 ARG+ 84 - QD2 LEU 17 12.30 +/- 1.47 0.176% * 5.9288% (0.69 0.02 0.02) = 0.017% HB3 LYS+ 66 - QD2 LEU 17 16.45 +/- 0.68 0.022% * 2.9441% (0.34 0.02 0.02) = 0.001% HB ILE 100 - QD2 LEU 17 17.42 +/- 0.50 0.015% * 3.2393% (0.38 0.02 0.02) = 0.001% HD3 LYS+ 55 - QD2 LEU 17 23.75 +/- 1.40 0.003% * 8.5547% (0.99 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 17 26.19 +/- 4.89 0.003% * 4.8865% (0.57 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 2 structures by 0.08 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3428 (1.37, 0.82, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.09, residual support = 128.9: O HB3 LEU 17 - QD2 LEU 17 2.88 +/- 0.39 99.019% * 97.1508% (0.80 5.09 128.87) = 99.996% kept QB ALA 11 - QD2 LEU 17 8.45 +/- 0.92 0.352% * 0.4597% (0.97 0.02 0.02) = 0.002% HB3 LYS+ 20 - QD2 LEU 17 8.02 +/- 0.77 0.301% * 0.4506% (0.95 0.02 0.02) = 0.001% QG2 THR 39 - QD2 LEU 17 8.84 +/- 0.53 0.166% * 0.3979% (0.84 0.02 0.02) = 0.001% HG3 LYS+ 81 - QD2 LEU 17 11.10 +/- 1.50 0.069% * 0.3272% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD2 LEU 17 10.22 +/- 0.92 0.068% * 0.1188% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 78 - QD2 LEU 17 14.09 +/- 1.02 0.010% * 0.4597% (0.97 0.02 0.02) = 0.000% HG3 ARG+ 22 - QD2 LEU 17 14.13 +/- 1.31 0.011% * 0.3272% (0.69 0.02 0.02) = 0.000% HG13 ILE 68 - QD2 LEU 17 15.85 +/- 1.05 0.004% * 0.3081% (0.65 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 3429 (0.82, 0.82, 25.69 ppm): 1 diagonal assignment: QD2 LEU 17 - QD2 LEU 17 (0.99) kept Peak 3430 (3.70, 1.34, 25.00 ppm): 4 chemical-shift based assignments, quality = 0.289, support = 3.2, residual support = 63.8: O HA LYS+ 81 - HG3 LYS+ 81 3.28 +/- 0.41 99.987% * 98.4351% (0.29 3.20 63.82) = 100.000% kept HB3 SER 69 - HG3 LYS+ 81 15.35 +/- 1.01 0.012% * 0.5182% (0.24 0.02 0.02) = 0.000% HB2 TRP 51 - HG3 LYS+ 81 24.61 +/- 1.37 0.001% * 0.6204% (0.29 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 81 27.16 +/- 1.51 0.000% * 0.4262% (0.20 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): 8 chemical-shift based assignments, quality = 0.543, support = 3.2, residual support = 63.8: O HA LYS+ 81 - HG2 LYS+ 81 2.40 +/- 0.33 99.950% * 96.1369% (0.54 3.20 63.82) = 100.000% kept HB2 TRP 51 - HG2 LYS+ 32 10.42 +/- 0.81 0.023% * 0.6645% (0.60 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 32 10.60 +/- 1.01 0.023% * 0.4565% (0.41 0.02 0.02) = 0.000% HB3 SER 69 - HG2 LYS+ 81 14.53 +/- 0.89 0.003% * 0.5061% (0.46 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 LYS+ 32 20.33 +/- 1.12 0.000% * 0.6587% (0.60 0.02 0.02) = 0.000% HB3 SER 69 - HG2 LYS+ 32 21.11 +/- 0.98 0.000% * 0.5551% (0.50 0.02 0.02) = 0.000% HB2 TRP 51 - HG2 LYS+ 81 24.22 +/- 1.31 0.000% * 0.6060% (0.55 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 81 26.76 +/- 1.33 0.000% * 0.4162% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3432 (4.99, 1.77, 25.40 ppm): 10 chemical-shift based assignments, quality = 0.584, support = 4.23, residual support = 30.0: O HA PRO 31 - HG2 PRO 31 3.94 +/- 0.04 98.198% * 96.6521% (0.58 4.23 29.99) = 99.997% kept HA ALA 33 - HG2 PRO 31 8.01 +/- 0.67 1.617% * 0.1218% (0.16 0.02 0.02) = 0.002% HA MET 97 - HG2 PRO 31 11.82 +/- 0.43 0.138% * 0.3097% (0.40 0.02 0.02) = 0.000% HA SER 69 - HG2 PRO 31 16.94 +/- 0.91 0.017% * 0.5422% (0.69 0.02 0.02) = 0.000% HA ILE 68 - HG3 LYS+ 63 18.56 +/- 1.15 0.010% * 0.4424% (0.57 0.02 0.02) = 0.000% HA ILE 68 - HG2 PRO 31 19.01 +/- 0.69 0.008% * 0.4180% (0.53 0.02 0.02) = 0.000% HA SER 69 - HG3 LYS+ 63 21.70 +/- 1.13 0.004% * 0.5737% (0.73 0.02 0.02) = 0.000% HA MET 97 - HG3 LYS+ 63 21.58 +/- 1.42 0.004% * 0.3277% (0.42 0.02 0.02) = 0.000% HA PRO 31 - HG3 LYS+ 63 23.26 +/- 1.06 0.002% * 0.4835% (0.62 0.02 0.02) = 0.000% HA ALA 33 - HG3 LYS+ 63 25.44 +/- 1.38 0.001% * 0.1289% (0.16 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): 5 chemical-shift based assignments, quality = 0.805, support = 3.31, residual support = 30.0: O HA PRO 31 - HG3 PRO 31 3.91 +/- 0.04 98.786% * 98.1941% (0.81 3.31 29.99) = 99.997% kept HA ALA 33 - HG3 PRO 31 8.44 +/- 0.22 0.999% * 0.1580% (0.21 0.02 0.02) = 0.002% HA MET 97 - HG3 PRO 31 11.31 +/- 0.98 0.187% * 0.4019% (0.55 0.02 0.02) = 0.001% HA SER 69 - HG3 PRO 31 16.46 +/- 1.06 0.019% * 0.7035% (0.96 0.02 0.02) = 0.000% HA ILE 68 - HG3 PRO 31 18.46 +/- 1.09 0.009% * 0.5425% (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): 8 chemical-shift based assignments, quality = 0.85, support = 3.87, residual support = 30.0: O T HG2 PRO 31 - HG3 PRO 31 1.75 +/- 0.00 99.811% * 97.5821% (0.85 3.87 29.99) = 99.999% kept HB3 GLU- 18 - HG3 PRO 31 5.09 +/- 0.37 0.188% * 0.4078% (0.69 0.02 0.02) = 0.001% HG3 ARG+ 53 - HG3 PRO 31 16.01 +/- 1.11 0.000% * 0.4992% (0.84 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 PRO 31 19.87 +/- 1.77 0.000% * 0.1737% (0.29 0.02 0.02) = 0.000% T HG3 LYS+ 63 - HG3 PRO 31 26.24 +/- 1.24 0.000% * 0.5082% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 63 - HG3 PRO 31 25.07 +/- 0.97 0.000% * 0.3698% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 108 - HG3 PRO 31 29.51 +/- 3.24 0.000% * 0.3698% (0.62 0.02 0.02) = 0.000% HB2 GLU- 109 - HG3 PRO 31 28.99 +/- 3.43 0.000% * 0.0892% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3435 (2.11, 1.62, 25.80 ppm): 16 chemical-shift based assignments, quality = 0.687, support = 5.27, residual support = 166.9: O T HB3 LEU 43 - HG LEU 43 2.78 +/- 0.19 99.591% * 96.7929% (0.69 5.27 166.92) = 99.999% kept HG2 GLU- 45 - HG LEU 43 8.47 +/- 0.94 0.193% * 0.2666% (0.50 0.02 0.02) = 0.001% HB VAL 65 - HG LEU 43 9.25 +/- 1.19 0.155% * 0.2197% (0.41 0.02 0.02) = 0.000% T HB3 PRO 35 - HG LEU 43 11.93 +/- 1.19 0.021% * 0.1412% (0.26 0.02 0.02) = 0.000% HG3 GLU- 64 - HG LEU 43 14.39 +/- 1.19 0.007% * 0.3425% (0.64 0.02 0.02) = 0.000% T HB VAL 87 - HG LEU 43 15.00 +/- 1.47 0.005% * 0.3873% (0.72 0.02 0.02) = 0.000% HB3 GLU- 75 - HG LEU 43 14.86 +/- 1.05 0.005% * 0.3653% (0.68 0.02 0.02) = 0.000% HG2 GLU- 64 - HG LEU 43 14.88 +/- 1.27 0.006% * 0.2010% (0.38 0.02 0.02) = 0.000% HB2 ASP- 28 - HG LEU 43 14.52 +/- 1.04 0.005% * 0.1457% (0.27 0.02 0.02) = 0.000% HG2 PRO 112 - HG LEU 43 17.20 +/- 0.91 0.002% * 0.3368% (0.63 0.02 0.02) = 0.000% HA1 GLY 58 - HG LEU 43 14.88 +/- 1.52 0.006% * 0.0853% (0.16 0.02 0.02) = 0.000% T HB VAL 105 - HG LEU 43 24.63 +/- 1.68 0.000% * 0.3367% (0.63 0.02 0.02) = 0.000% T HB2 MET 118 - HG LEU 43 22.96 +/- 3.23 0.001% * 0.1457% (0.27 0.02 0.02) = 0.000% T HB VAL 125 - HG LEU 43 24.14 +/- 4.39 0.001% * 0.0968% (0.18 0.02 0.02) = 0.000% T HB2 LYS+ 110 - HG LEU 43 21.95 +/- 2.42 0.001% * 0.0768% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 110 - HG LEU 43 22.60 +/- 2.45 0.001% * 0.0599% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.14, residual support = 34.3: HA VAL 40 - HG LEU 43 3.18 +/- 0.75 98.886% * 97.8969% (0.33 5.14 34.31) = 99.994% kept HA VAL 62 - HG LEU 43 9.83 +/- 1.24 0.300% * 0.7623% (0.65 0.02 0.02) = 0.002% HA ILE 48 - HG LEU 43 10.65 +/- 1.23 0.221% * 0.8425% (0.72 0.02 0.02) = 0.002% HA VAL 80 - HG LEU 43 8.20 +/- 0.82 0.524% * 0.3494% (0.30 0.02 0.02) = 0.002% HD3 PRO 31 - HG LEU 43 12.78 +/- 0.83 0.068% * 0.1489% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3437 (4.98, 0.45, 25.58 ppm): 12 chemical-shift based assignments, quality = 0.29, support = 3.88, residual support = 7.51: HA ILE 68 - QD2 LEU 74 2.16 +/- 0.36 91.911% * 93.9493% (0.29 3.88 7.52) = 99.892% kept HA SER 69 - QD2 LEU 74 3.52 +/- 0.30 7.645% * 1.1849% (0.71 0.02 35.54) = 0.105% HA MET 97 - QD2 LEU 74 6.93 +/- 0.60 0.108% * 1.3419% (0.81 0.02 0.02) = 0.002% HA MET 97 - QD2 LEU 43 8.50 +/- 1.36 0.065% * 0.4666% (0.28 0.02 0.02) = 0.000% HA HIS+ 98 - QD2 LEU 74 7.52 +/- 0.44 0.064% * 0.3944% (0.24 0.02 0.02) = 0.000% HA PRO 31 - QD2 LEU 43 7.54 +/- 0.96 0.105% * 0.2028% (0.12 0.02 0.02) = 0.000% HA ALA 33 - QD2 LEU 43 8.16 +/- 1.26 0.062% * 0.2992% (0.18 0.02 0.02) = 0.000% HA SER 69 - QD2 LEU 43 11.01 +/- 1.78 0.012% * 0.4120% (0.25 0.02 0.02) = 0.000% HA HIS+ 98 - QD2 LEU 43 10.53 +/- 1.41 0.016% * 0.1371% (0.08 0.02 0.02) = 0.000% HA ILE 68 - QD2 LEU 43 11.25 +/- 1.78 0.011% * 0.1682% (0.10 0.02 0.02) = 0.000% HA PRO 31 - QD2 LEU 74 15.40 +/- 0.41 0.001% * 0.5832% (0.35 0.02 0.02) = 0.000% HA ALA 33 - QD2 LEU 74 16.75 +/- 0.52 0.001% * 0.8604% (0.52 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 3438 (4.19, 0.45, 25.58 ppm): 8 chemical-shift based assignments, quality = 0.516, support = 3.55, residual support = 14.6: HA VAL 73 - QD2 LEU 74 3.18 +/- 0.76 98.761% * 97.6100% (0.52 3.55 14.56) = 99.993% kept HA ASP- 82 - QD2 LEU 74 9.12 +/- 0.89 0.919% * 0.6592% (0.62 0.02 0.02) = 0.006% HA ASP- 82 - QD2 LEU 43 11.64 +/- 1.23 0.118% * 0.2292% (0.21 0.02 0.02) = 0.000% HB3 SER 49 - QD2 LEU 43 11.57 +/- 0.79 0.098% * 0.2502% (0.23 0.02 0.02) = 0.000% HA VAL 73 - QD2 LEU 43 13.40 +/- 1.75 0.054% * 0.1914% (0.18 0.02 0.02) = 0.000% HB3 SER 49 - QD2 LEU 74 17.76 +/- 0.93 0.007% * 0.7197% (0.67 0.02 0.02) = 0.000% HA GLU- 12 - QD2 LEU 43 13.58 +/- 2.23 0.041% * 0.0878% (0.08 0.02 0.02) = 0.000% HA GLU- 12 - QD2 LEU 74 21.56 +/- 1.43 0.002% * 0.2524% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3439 (3.94, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 5.27, residual support = 123.7: HA LEU 74 - QD2 LEU 74 3.55 +/- 0.33 99.488% * 99.1171% (0.84 5.27 123.71) = 99.999% kept HA1 GLY 114 - QD2 LEU 74 12.05 +/- 1.43 0.107% * 0.3587% (0.81 0.02 0.02) = 0.000% HB THR 96 - QD2 LEU 74 10.31 +/- 0.82 0.189% * 0.1995% (0.45 0.02 0.02) = 0.000% HB THR 96 - QD2 LEU 43 11.05 +/- 1.00 0.156% * 0.0694% (0.16 0.02 0.02) = 0.000% HA LEU 74 - QD2 LEU 43 13.28 +/- 1.58 0.053% * 0.1307% (0.29 0.02 0.02) = 0.000% HA1 GLY 114 - QD2 LEU 43 18.49 +/- 2.41 0.008% * 0.1247% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3440 (2.28, 0.45, 25.58 ppm): Eliminated by volume filter. No tentative assignment possible. 28 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 PRO 112 - QD2 LEU 74 5.65 +/- 0.66 21.765% * 63.4053% (0.81 1.73 2.49) = 49.824% HB2 LYS+ 44 - QD2 LEU 43 4.82 +/- 1.11 48.230% * 28.5291% (0.28 2.27 12.37) = 49.677% HG3 GLU- 75 - QD2 LEU 74 6.43 +/- 0.81 11.670% * 0.6122% (0.68 0.02 0.97) = 0.258% HB3 PRO 112 - QD2 LEU 74 7.23 +/- 0.71 4.708% * 0.7094% (0.79 0.02 2.49) = 0.121% HB VAL 80 - QD2 LEU 43 6.42 +/- 1.22 9.111% * 0.1930% (0.21 0.02 0.02) = 0.063% HB2 PRO 86 - QD2 LEU 74 9.55 +/- 1.43 0.923% * 0.4329% (0.48 0.02 0.02) = 0.014% HB2 LYS+ 44 - QD2 LEU 74 10.59 +/- 0.99 0.412% * 0.7233% (0.81 0.02 0.02) = 0.011% HB3 PRO 35 - QD2 LEU 43 9.54 +/- 1.22 1.105% * 0.2606% (0.29 0.02 0.02) = 0.010% HB VAL 80 - QD2 LEU 74 10.26 +/- 0.96 0.474% * 0.5552% (0.62 0.02 0.02) = 0.010% HB2 PRO 86 - QD2 LEU 43 11.89 +/- 1.82 0.358% * 0.1505% (0.17 0.02 0.02) = 0.002% HB3 PRO 116 - QD2 LEU 74 14.54 +/- 2.69 0.156% * 0.2870% (0.32 0.02 0.02) = 0.002% HG2 GLU- 64 - QD2 LEU 74 12.54 +/- 0.85 0.147% * 0.2826% (0.31 0.02 0.02) = 0.002% HG3 GLU- 75 - QD2 LEU 43 12.13 +/- 1.55 0.165% * 0.2129% (0.24 0.02 0.02) = 0.001% HB3 LYS+ 117 - QD2 LEU 74 15.51 +/- 1.78 0.051% * 0.6122% (0.68 0.02 0.02) = 0.001% HA1 GLY 58 - QD2 LEU 43 12.78 +/- 1.05 0.125% * 0.1307% (0.15 0.02 0.02) = 0.001% HG3 GLU- 64 - QD2 LEU 74 12.85 +/- 0.40 0.118% * 0.1195% (0.13 0.02 0.02) = 0.001% HG2 PRO 112 - QD2 LEU 43 14.62 +/- 1.42 0.049% * 0.2544% (0.28 0.02 0.02) = 0.000% HA1 GLY 58 - QD2 LEU 74 15.87 +/- 0.60 0.033% * 0.3760% (0.42 0.02 0.02) = 0.000% HB3 PRO 35 - QD2 LEU 74 18.33 +/- 1.20 0.014% * 0.7494% (0.83 0.02 0.02) = 0.000% HG2 GLU- 64 - QD2 LEU 43 12.78 +/- 1.12 0.106% * 0.0983% (0.11 0.02 0.02) = 0.000% HB3 PRO 112 - QD2 LEU 43 16.29 +/- 1.45 0.026% * 0.2466% (0.27 0.02 0.02) = 0.000% HG3 GLU- 64 - QD2 LEU 43 12.33 +/- 1.03 0.140% * 0.0416% (0.05 0.02 0.02) = 0.000% HG3 GLU- 107 - QD2 LEU 74 17.19 +/- 1.69 0.023% * 0.2360% (0.26 0.02 0.02) = 0.000% HG3 GLU- 54 - QD2 LEU 74 17.79 +/- 1.12 0.017% * 0.2870% (0.32 0.02 0.02) = 0.000% HG3 GLU- 54 - QD2 LEU 43 15.47 +/- 1.19 0.037% * 0.0998% (0.11 0.02 0.02) = 0.000% HB3 PRO 116 - QD2 LEU 43 19.12 +/- 3.62 0.022% * 0.0998% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD2 LEU 43 20.78 +/- 2.86 0.009% * 0.2129% (0.24 0.02 0.02) = 0.000% HG3 GLU- 107 - QD2 LEU 43 22.96 +/- 2.13 0.004% * 0.0820% (0.09 0.02 0.02) = 0.000% Peak unassigned. Peak 3441 (7.97, 3.44, 66.51 ppm): 4 chemical-shift based assignments, quality = 0.19, support = 3.75, residual support = 34.3: HN LEU 43 - HA VAL 40 2.96 +/- 0.12 99.763% * 96.0722% (0.19 3.75 34.31) = 99.997% kept HN LEU 43 - HA VAL 62 8.35 +/- 0.63 0.231% * 1.3531% (0.50 0.02 0.02) = 0.003% HN LYS+ 72 - HA VAL 62 18.91 +/- 0.70 0.002% * 1.8675% (0.69 0.02 0.02) = 0.000% HN LYS+ 72 - HA VAL 40 16.49 +/- 0.97 0.004% * 0.7072% (0.26 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 = 0.342, support = 3.81, residual support = 11.2: HN LYS+ 44 - HA VAL 40 3.88 +/- 0.42 89.707% * 94.3999% (0.34 3.81 11.17) = 99.893% kept HN LYS+ 44 - HA VAL 62 6.43 +/- 0.49 5.889% * 1.3073% (0.90 0.02 0.02) = 0.091% HN THR 38 - HA VAL 40 6.76 +/- 0.46 4.217% * 0.2963% (0.20 0.02 0.02) = 0.015% HD22 ASN 89 - HA VAL 40 15.29 +/- 3.53 0.121% * 0.3595% (0.25 0.02 0.02) = 0.001% HN THR 38 - HA VAL 62 15.18 +/- 0.71 0.029% * 0.7824% (0.54 0.02 0.02) = 0.000% HN LEU 90 - HA VAL 40 15.53 +/- 1.25 0.032% * 0.5233% (0.36 0.02 0.02) = 0.000% HD22 ASN 89 - HA VAL 62 23.85 +/- 3.80 0.004% * 0.9493% (0.66 0.02 0.02) = 0.000% HN LEU 90 - HA VAL 62 24.29 +/- 1.26 0.002% * 1.3820% (0.96 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 = 2.24: T QD TYR 83 - HA VAL 80 2.75 +/- 0.50 99.932% * 99.0601% (0.85 0.75 2.24) = 99.999% kept QE PHE 21 - HA VAL 80 9.85 +/- 0.49 0.068% * 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 = 2.24: HN TYR 83 - HA VAL 80 4.81 +/- 0.32 97.061% * 99.3380% (0.98 0.75 2.24) = 99.980% kept HD21 ASN 89 - HA VAL 80 12.47 +/- 3.74 2.939% * 0.6620% (0.25 0.02 0.02) = 0.020% 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 = 4.5, residual support = 29.1: O HN VAL 80 - HA VAL 80 2.76 +/- 0.01 99.786% * 98.9493% (0.93 4.50 29.08) = 99.999% kept HN THR 39 - HA VAL 80 8.10 +/- 0.83 0.195% * 0.4288% (0.91 0.02 0.02) = 0.001% HN LYS+ 20 - HA VAL 80 12.30 +/- 1.02 0.015% * 0.1584% (0.34 0.02 0.02) = 0.000% HN VAL 73 - HA VAL 80 15.56 +/- 0.76 0.003% * 0.4635% (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 = 0.807, support = 0.959, residual support = 16.0: QD PHE 21 - HA VAL 47 4.86 +/- 0.58 83.039% * 95.9484% (0.81 0.96 16.05) = 99.838% kept HZ PHE 21 - HA VAL 47 6.49 +/- 0.50 16.927% * 0.7598% (0.31 0.02 16.05) = 0.161% HD21 ASN 119 - HA VAL 47 22.72 +/- 3.80 0.019% * 2.2076% (0.89 0.02 0.02) = 0.001% HD22 ASN 15 - HA VAL 47 20.71 +/- 0.86 0.016% * 1.0842% (0.44 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 = 0.934, residual support = 0.934: HN GLU- 50 - HA VAL 47 5.35 +/- 0.53 99.407% * 73.2290% (0.18 0.93 0.93) = 99.948% kept HN ALA 103 - HA VAL 47 13.63 +/- 0.67 0.431% * 6.0507% (0.69 0.02 0.02) = 0.036% HN GLY 71 - HA VAL 47 18.11 +/- 1.47 0.098% * 7.6409% (0.87 0.02 0.02) = 0.010% HN LYS+ 108 - HA VAL 47 21.06 +/- 1.55 0.030% * 7.6409% (0.87 0.02 0.02) = 0.003% HN GLU- 109 - HA VAL 47 20.60 +/- 1.61 0.034% * 5.4385% (0.62 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 7 structures by 0.15 A, kept. Not enough quality. Peak unassigned. Peak 3448 (4.56, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3449 (7.60, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3450 (7.61, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3451 (9.26, 0.91, 26.07 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: HN ILE 100 - QD1 LEU 67 7.74 +/- 0.29 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.24 A, eliminated. Peak unassigned. Peak 3452 (4.77, 1.41, 25.08 ppm): 1 chemical-shift based assignment, quality = 0.489, support = 0.02, residual support = 0.02: HA ASN 15 - HG3 LYS+ 113 34.54 +/- 2.18 100.000% *100.0000% (0.49 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 29.04 A, eliminated. Peak unassigned. Peak 3453 (8.23, 1.27, 24.84 ppm): 24 chemical-shift based assignments, quality = 0.788, support = 4.97, residual support = 63.8: HN LYS+ 81 - HG2 LYS+ 81 3.62 +/- 0.91 98.925% * 94.0359% (0.79 4.97 63.82) = 99.998% kept HN VAL 94 - HG2 LYS+ 32 9.99 +/- 0.49 0.428% * 0.2438% (0.51 0.02 0.02) = 0.001% HN SER 49 - HG2 LYS+ 32 13.45 +/- 0.98 0.069% * 0.4541% (0.95 0.02 0.02) = 0.000% HN GLU- 45 - HG2 LYS+ 32 11.58 +/- 1.31 0.186% * 0.1288% (0.27 0.02 0.02) = 0.000% HN GLU- 12 - HG2 LYS+ 32 14.29 +/- 0.90 0.049% * 0.4155% (0.87 0.02 0.02) = 0.000% HN GLN 16 - HG2 LYS+ 32 11.15 +/- 0.53 0.220% * 0.0715% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 81 15.96 +/- 0.61 0.022% * 0.3783% (0.79 0.02 0.02) = 0.000% HN GLY 58 - HG2 LYS+ 32 18.23 +/- 1.53 0.011% * 0.4623% (0.96 0.02 0.02) = 0.000% HN ALA 11 - HG2 LYS+ 32 15.60 +/- 0.60 0.028% * 0.1580% (0.33 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 32 19.33 +/- 1.06 0.007% * 0.4471% (0.93 0.02 0.02) = 0.000% HN GLU- 12 - HG2 LYS+ 81 19.82 +/- 3.29 0.008% * 0.3516% (0.73 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 32 19.99 +/- 1.04 0.006% * 0.4471% (0.93 0.02 0.02) = 0.000% HN GLU- 45 - HG2 LYS+ 81 17.10 +/- 1.24 0.013% * 0.1090% (0.23 0.02 0.02) = 0.000% HN VAL 94 - HG2 LYS+ 81 20.14 +/- 1.84 0.005% * 0.2063% (0.43 0.02 0.02) = 0.000% HN ALA 11 - HG2 LYS+ 81 19.40 +/- 2.12 0.007% * 0.1337% (0.28 0.02 0.02) = 0.000% HN SER 49 - HG2 LYS+ 81 23.25 +/- 1.18 0.002% * 0.3843% (0.80 0.02 0.02) = 0.000% HN ASP- 115 - HG2 LYS+ 81 23.58 +/- 2.41 0.003% * 0.1471% (0.31 0.02 0.02) = 0.000% HN GLN 16 - HG2 LYS+ 81 19.85 +/- 1.95 0.006% * 0.0605% (0.13 0.02 0.02) = 0.000% HN GLY 58 - HG2 LYS+ 81 28.19 +/- 1.48 0.001% * 0.3912% (0.81 0.02 0.02) = 0.000% HN VAL 105 - HG2 LYS+ 32 28.79 +/- 1.07 0.001% * 0.2255% (0.47 0.02 0.02) = 0.000% HN ASP- 115 - HG2 LYS+ 32 31.75 +/- 2.87 0.000% * 0.1739% (0.36 0.02 0.02) = 0.000% HN THR 106 - HG2 LYS+ 32 32.19 +/- 1.28 0.000% * 0.2077% (0.43 0.02 0.02) = 0.000% HN VAL 105 - HG2 LYS+ 81 32.68 +/- 1.50 0.000% * 0.1908% (0.40 0.02 0.02) = 0.000% HN THR 106 - HG2 LYS+ 81 35.09 +/- 2.42 0.000% * 0.1758% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.599, support = 2.77, residual support = 18.3: QE PHE 34 - HG2 LYS+ 32 4.30 +/- 0.58 49.969% * 57.7499% (0.96 4.42 29.21) = 62.600% kept HZ PHE 34 - HG2 LYS+ 32 4.51 +/- 0.76 42.561% * 40.4785% (0.96 3.10 29.21) = 37.373% QD PHE 34 - HG2 LYS+ 32 6.02 +/- 0.45 6.600% * 0.1706% (0.62 0.02 29.21) = 0.024% HN ARG+ 84 - HG2 LYS+ 81 9.88 +/- 0.87 0.457% * 0.1174% (0.43 0.02 0.02) = 0.001% HN VAL 47 - HG2 LYS+ 32 11.03 +/- 1.19 0.193% * 0.1493% (0.55 0.02 0.02) = 0.001% QD PHE 34 - HG2 LYS+ 81 13.11 +/- 1.65 0.117% * 0.1444% (0.53 0.02 0.02) = 0.000% QE PHE 34 - HG2 LYS+ 81 14.84 +/- 1.65 0.051% * 0.2212% (0.81 0.02 0.02) = 0.000% HZ2 TRP 51 - HG2 LYS+ 32 15.81 +/- 0.95 0.022% * 0.2614% (0.96 0.02 0.02) = 0.000% HZ PHE 34 - HG2 LYS+ 81 17.66 +/- 1.84 0.017% * 0.2212% (0.81 0.02 0.02) = 0.000% HN VAL 47 - HG2 LYS+ 81 19.81 +/- 1.17 0.007% * 0.1263% (0.46 0.02 0.02) = 0.000% HN ARG+ 84 - HG2 LYS+ 32 21.31 +/- 1.26 0.004% * 0.1387% (0.51 0.02 0.02) = 0.000% HZ2 TRP 51 - HG2 LYS+ 81 24.49 +/- 1.13 0.002% * 0.2212% (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): 16 chemical-shift based assignments, quality = 0.963, support = 3.62, residual support = 38.3: O HA LYS+ 32 - HG2 LYS+ 32 2.95 +/- 0.33 98.717% * 95.1486% (0.96 3.62 38.33) = 99.998% kept HB THR 79 - HG2 LYS+ 81 7.02 +/- 0.92 1.209% * 0.1674% (0.31 0.02 7.85) = 0.002% HA MET 126 - HG2 LYS+ 81 22.53 +/- 8.36 0.022% * 0.4117% (0.75 0.02 0.02) = 0.000% HA SER 77 - HG2 LYS+ 81 13.27 +/- 0.66 0.016% * 0.3238% (0.59 0.02 0.02) = 0.000% HA GLU- 50 - HG2 LYS+ 32 12.20 +/- 0.93 0.029% * 0.1314% (0.24 0.02 0.02) = 0.000% HA ILE 100 - HG2 LYS+ 32 19.57 +/- 0.89 0.002% * 0.4028% (0.74 0.02 0.02) = 0.000% HA LYS+ 32 - HG2 LYS+ 81 20.21 +/- 1.89 0.001% * 0.4450% (0.81 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 81 20.18 +/- 2.59 0.002% * 0.3238% (0.59 0.02 0.02) = 0.000% HA SER 77 - HG2 LYS+ 32 21.75 +/- 1.61 0.001% * 0.3827% (0.70 0.02 0.02) = 0.000% HB THR 79 - HG2 LYS+ 32 20.41 +/- 1.00 0.001% * 0.1978% (0.36 0.02 0.02) = 0.000% HA GLN 102 - HG2 LYS+ 32 23.68 +/- 0.92 0.000% * 0.4028% (0.74 0.02 0.02) = 0.000% HA ILE 100 - HG2 LYS+ 81 24.27 +/- 0.80 0.000% * 0.3408% (0.62 0.02 0.02) = 0.000% HA GLN 102 - HG2 LYS+ 81 27.91 +/- 1.09 0.000% * 0.3408% (0.62 0.02 0.02) = 0.000% HA GLU- 50 - HG2 LYS+ 81 25.60 +/- 1.36 0.000% * 0.1112% (0.20 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 32 31.96 +/- 2.11 0.000% * 0.3827% (0.70 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 32 36.44 +/- 5.11 0.000% * 0.4865% (0.89 0.02 0.02) = 0.000% Distance limit 5.29 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 5.09 +/- 0.05 99.990% * 99.5998% (0.95 0.99 1.97) = 100.000% kept HA1 GLY 71 - HG3 LYS+ 32 23.94 +/- 0.96 0.010% * 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 4.86 +/- 0.06 99.972% * 97.6028% (0.96 0.99 1.97) = 100.000% kept HA1 GLY 30 - HG2 LYS+ 81 24.60 +/- 1.81 0.007% * 1.6732% (0.81 0.02 0.02) = 0.000% HA1 GLY 71 - HG2 LYS+ 81 21.60 +/- 0.85 0.013% * 0.3319% (0.16 0.02 0.02) = 0.000% HA1 GLY 71 - HG2 LYS+ 32 23.56 +/- 0.94 0.008% * 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): 8 chemical-shift based assignments, quality = 0.131, support = 0.0146, residual support = 0.185: HB3 PHE 34 - QD1 LEU 17 5.49 +/- 1.17 78.322% * 16.5374% (0.18 0.02 0.25) = 73.245% kept HB3 PHE 34 - QG2 VAL 40 8.07 +/- 0.56 10.855% * 21.3065% (0.23 0.02 0.02) = 13.078% T HD3 ARG+ 84 - QG2 VAL 40 10.13 +/- 1.90 8.392% * 25.4519% (0.27 0.02 0.02) = 12.079% T HD3 ARG+ 84 - QD1 LEU 17 12.22 +/- 1.93 1.119% * 19.7549% (0.21 0.02 0.02) = 1.250% HA1 GLY 58 - QG2 VAL 40 12.99 +/- 0.86 0.664% * 5.0754% (0.05 0.02 0.02) = 0.190% T HD2 ARG+ 53 - QG2 VAL 40 13.75 +/- 1.45 0.508% * 4.4673% (0.05 0.02 0.02) = 0.128% T HD2 ARG+ 53 - QD1 LEU 17 18.59 +/- 1.24 0.082% * 3.4674% (0.04 0.02 0.02) = 0.016% HA1 GLY 58 - QD1 LEU 17 19.47 +/- 1.08 0.059% * 3.9393% (0.04 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 11 structures by 0.48 A, eliminated. Peak unassigned. Peak 3459 (8.98, 0.93, 24.65 ppm): 6 chemical-shift based assignments, quality = 0.0593, support = 6.29, residual support = 128.3: HN LEU 17 - QD1 LEU 17 4.28 +/- 0.34 65.043% * 95.7845% (0.06 6.32 128.87) = 99.583% kept HN ILE 19 - QD1 LEU 17 5.04 +/- 0.92 30.355% * 0.6977% (0.14 0.02 0.15) = 0.339% HN ILE 19 - QG2 VAL 40 8.35 +/- 0.89 1.867% * 1.4792% (0.29 0.02 0.02) = 0.044% HN MET 97 - QG2 VAL 40 8.30 +/- 0.81 1.741% * 0.9484% (0.19 0.02 0.02) = 0.026% HN MET 97 - QD1 LEU 17 8.97 +/- 0.97 0.863% * 0.4474% (0.09 0.02 0.02) = 0.006% HN LEU 17 - QG2 VAL 40 12.50 +/- 0.79 0.131% * 0.6428% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 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 = 3.5, residual support = 47.8: HN LYS+ 20 - HG3 LYS+ 20 4.30 +/- 0.57 99.909% * 99.3919% (0.71 3.50 47.76) = 100.000% kept HN SER 85 - HG3 LYS+ 20 16.75 +/- 1.40 0.033% * 0.3505% (0.44 0.02 0.02) = 0.000% HN THR 39 - HG3 LYS+ 20 17.11 +/- 1.02 0.031% * 0.1369% (0.17 0.02 0.02) = 0.000% HN VAL 80 - HG3 LYS+ 20 17.43 +/- 1.12 0.027% * 0.1206% (0.15 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): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ALA 93 - HG2 LYS+ 32 12.88 +/- 0.51 68.608% * 7.7551% (0.09 0.02 0.02) = 48.363% HN LYS+ 55 - HG2 LYS+ 32 16.85 +/- 0.99 14.647% * 19.0744% (0.22 0.02 0.02) = 25.395% HN LYS+ 63 - HG2 LYS+ 32 20.61 +/- 1.16 4.379% * 39.1872% (0.46 0.02 0.02) = 15.599% HN LYS+ 63 - HG2 LYS+ 81 20.87 +/- 1.17 4.043% * 20.1723% (0.24 0.02 0.02) = 7.414% HN ALA 93 - HG2 LYS+ 81 19.18 +/- 1.98 7.929% * 3.9921% (0.05 0.02 0.02) = 2.877% HN LYS+ 55 - HG2 LYS+ 81 30.59 +/- 1.24 0.393% * 9.8189% (0.12 0.02 0.02) = 0.351% Peak unassigned. Peak 3462 (4.78, 1.28, 25.06 ppm): 4 chemical-shift based assignments, quality = 0.457, support = 0.0199, residual support = 0.0199: HA ASN 15 - HG2 LYS+ 32 7.84 +/- 0.54 97.947% * 50.4465% (0.46 0.02 0.02) = 99.279% kept HA LEU 23 - HG2 LYS+ 32 16.08 +/- 0.63 1.501% * 15.5702% (0.14 0.02 0.02) = 0.469% HA ASN 15 - HG2 LYS+ 81 20.20 +/- 1.96 0.451% * 25.9683% (0.24 0.02 0.02) = 0.236% HA LEU 23 - HG2 LYS+ 81 25.13 +/- 1.10 0.101% * 8.0150% (0.07 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 20 structures by 2.34 A, eliminated. Peak unassigned. Peak 3463 (4.51, 1.40, 25.25 ppm): 5 chemical-shift based assignments, quality = 0.0227, support = 0.0107, residual support = 0.0107: HA CYS 123 - HG3 LYS+ 113 10.82 +/- 3.11 54.667% * 13.2512% (0.04 0.02 0.02) = 53.448% kept HA SER 77 - HG3 LYS+ 113 13.05 +/- 2.77 29.728% * 13.2512% (0.04 0.02 0.02) = 29.065% HA ALA 103 - HG3 LYS+ 113 16.10 +/- 3.40 13.582% * 13.2512% (0.04 0.02 0.02) = 13.280% HB THR 79 - HG3 LYS+ 113 20.28 +/- 2.96 1.445% * 25.6383% (0.08 0.02 0.02) = 2.733% HB THR 46 - HG3 LYS+ 113 23.73 +/- 2.68 0.577% * 34.6081% (0.11 0.02 0.02) = 1.474% Distance limit 5.50 A violated in 19 structures by 5.34 A, eliminated. Peak unassigned. Peak 3464 (4.10, 1.40, 25.25 ppm): 6 chemical-shift based assignments, quality = 0.0813, support = 0.0145, residual support = 0.0145: HA LYS+ 63 - HG3 LYS+ 113 14.95 +/- 3.34 68.346% * 21.9427% (0.11 0.02 0.02) = 72.388% kept HA ALA 70 - HG3 LYS+ 113 20.21 +/- 1.02 14.842% * 21.7002% (0.11 0.02 0.02) = 15.546% HA THR 24 - HG3 LYS+ 113 24.08 +/- 2.22 5.027% * 19.8546% (0.10 0.02 0.02) = 4.818% HB3 SER 49 - HG3 LYS+ 113 23.37 +/- 3.18 4.705% * 17.0106% (0.09 0.02 0.02) = 3.863% HA THR 46 - HG3 LYS+ 113 24.22 +/- 2.91 3.628% * 16.0759% (0.08 0.02 0.02) = 2.815% HA ARG+ 53 - HG3 LYS+ 113 24.87 +/- 2.87 3.452% * 3.4159% (0.02 0.02 0.02) = 0.569% Distance limit 5.50 A violated in 20 structures by 9.45 A, eliminated. Peak unassigned. Peak 3465 (2.23, 1.46, 27.63 ppm): 19 chemical-shift based assignments, quality = 0.0989, support = 2.06, residual support = 4.58: HA1 GLY 58 - HG2 PRO 59 4.23 +/- 0.04 70.767% * 77.1468% (0.10 2.06 4.60) = 99.656% kept HG3 GLU- 54 - HG2 PRO 59 5.96 +/- 1.57 22.179% * 0.3688% (0.05 0.02 0.02) = 0.149% HG3 GLN 102 - HG2 PRO 59 7.43 +/- 1.12 4.412% * 1.6163% (0.21 0.02 0.58) = 0.130% HG2 GLU- 64 - HG2 PRO 59 9.18 +/- 1.37 0.976% * 1.4920% (0.20 0.02 0.02) = 0.027% HG3 GLU- 64 - HG2 PRO 59 9.62 +/- 1.01 0.683% * 0.8847% (0.12 0.02 0.02) = 0.011% HG2 GLU- 56 - HG2 PRO 59 11.94 +/- 1.31 0.241% * 1.4920% (0.20 0.02 0.02) = 0.007% HG3 GLU- 56 - HG2 PRO 59 12.02 +/- 1.28 0.211% * 1.6711% (0.22 0.02 0.02) = 0.006% HB3 PRO 52 - HG2 PRO 59 11.92 +/- 1.15 0.150% * 1.7982% (0.24 0.02 0.02) = 0.005% HB2 GLU- 50 - HG2 PRO 59 11.84 +/- 1.23 0.192% * 1.2799% (0.17 0.02 0.02) = 0.004% HG3 GLU- 109 - HG2 PRO 59 16.43 +/- 2.86 0.041% * 1.7626% (0.23 0.02 0.02) = 0.001% HG3 MET 97 - HG2 PRO 59 14.49 +/- 2.03 0.067% * 1.0549% (0.14 0.02 0.02) = 0.001% HG2 PRO 112 - HG2 PRO 59 16.49 +/- 1.98 0.028% * 1.8605% (0.25 0.02 0.02) = 0.001% HG3 GLU- 107 - HG2 PRO 59 16.03 +/- 2.28 0.044% * 0.4646% (0.06 0.02 0.02) = 0.000% HG3 GLU- 18 - HG2 PRO 59 23.17 +/- 2.20 0.003% * 1.4240% (0.19 0.02 0.02) = 0.000% HB3 PRO 35 - HG2 PRO 59 26.76 +/- 2.08 0.001% * 1.5969% (0.21 0.02 0.02) = 0.000% HB3 ASN 15 - HG2 PRO 59 26.88 +/- 2.39 0.001% * 1.2799% (0.17 0.02 0.02) = 0.000% HG3 MET 126 - HG2 PRO 59 30.42 +/- 3.75 0.001% * 0.8354% (0.11 0.02 0.02) = 0.000% HG3 GLU- 10 - HG2 PRO 59 34.29 +/- 3.49 0.000% * 1.5564% (0.21 0.02 0.02) = 0.000% HG3 GLN 16 - HG2 PRO 59 29.66 +/- 2.61 0.001% * 0.4148% (0.06 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 3466 (2.23, 1.68, 27.63 ppm): 18 chemical-shift based assignments, quality = 0.381, support = 0.0114, residual support = 0.0114: HG3 MET 97 - HG3 ARG+ 84 9.46 +/- 1.82 62.592% * 5.7062% (0.67 0.02 0.02) = 56.997% kept HG2 PRO 112 - HG3 ARG+ 84 11.18 +/- 0.98 26.427% * 7.8533% (0.92 0.02 0.02) = 33.120% HG3 MET 126 - HG3 ARG+ 84 19.33 +/- 5.00 2.731% * 4.7662% (0.56 0.02 0.02) = 2.077% HG3 GLN 102 - HG3 ARG+ 84 18.35 +/- 1.35 1.313% * 7.5837% (0.89 0.02 0.02) = 1.589% HG3 GLU- 109 - HG3 ARG+ 84 21.11 +/- 2.46 0.907% * 7.8407% (0.92 0.02 0.02) = 1.135% HG3 GLU- 18 - HG3 ARG+ 84 19.49 +/- 1.59 0.910% * 7.0474% (0.83 0.02 0.02) = 1.024% HG2 GLU- 64 - HG3 ARG+ 84 19.30 +/- 1.48 0.968% * 6.5453% (0.77 0.02 0.02) = 1.011% HB3 PRO 35 - HG3 ARG+ 84 20.12 +/- 1.63 0.739% * 6.6216% (0.78 0.02 0.02) = 0.781% HG3 GLU- 64 - HG3 ARG+ 84 19.48 +/- 1.23 0.893% * 4.0016% (0.47 0.02 0.02) = 0.570% HB2 GLU- 50 - HG3 ARG+ 84 22.52 +/- 1.43 0.361% * 6.5637% (0.77 0.02 0.02) = 0.378% HB3 ASN 15 - HG3 ARG+ 84 21.64 +/- 1.76 0.515% * 4.1344% (0.48 0.02 0.02) = 0.340% HG3 GLU- 10 - HG3 ARG+ 84 23.60 +/- 2.42 0.324% * 5.3978% (0.63 0.02 0.02) = 0.279% HG3 GLN 16 - HG3 ARG+ 84 21.25 +/- 1.72 0.577% * 2.6805% (0.31 0.02 0.02) = 0.247% HB3 PRO 52 - HG3 ARG+ 84 27.24 +/- 1.41 0.125% * 7.8582% (0.92 0.02 0.02) = 0.157% HA1 GLY 58 - HG3 ARG+ 84 23.07 +/- 1.40 0.302% * 3.0980% (0.36 0.02 0.02) = 0.149% HG3 GLU- 56 - HG3 ARG+ 84 30.46 +/- 1.74 0.061% * 6.0054% (0.70 0.02 0.02) = 0.059% HG2 GLU- 56 - HG3 ARG+ 84 30.45 +/- 1.77 0.062% * 5.0835% (0.60 0.02 0.02) = 0.050% HG3 GLU- 107 - HG3 ARG+ 84 25.54 +/- 2.02 0.192% * 1.2125% (0.14 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 20 structures by 3.96 A, eliminated. Peak unassigned. Peak 3467 (0.28, 1.63, 27.60 ppm): 2 chemical-shift based assignments, quality = 0.818, support = 0.02, residual support = 0.02: T QD2 LEU 23 - HG12 ILE 101 5.15 +/- 0.87 99.815% * 51.9989% (0.82 0.02 0.02) = 99.830% kept T QG1 VAL 122 - HG12 ILE 101 16.24 +/- 1.09 0.185% * 48.0011% (0.76 0.02 0.02) = 0.170% Distance limit 5.44 A violated in 2 structures by 0.17 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3469 (0.28, 1.46, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.236, support = 0.0198, residual support = 0.0198: QD2 LEU 23 - HG2 PRO 59 7.55 +/- 1.80 98.791% * 51.1109% (0.24 0.02 0.02) = 98.843% kept QG1 VAL 122 - HG2 PRO 59 17.64 +/- 2.13 1.209% * 48.8891% (0.23 0.02 0.02) = 1.157% Distance limit 5.50 A violated in 19 structures by 2.05 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 = 13.0: T HB THR 95 - HG12 ILE 19 3.65 +/- 0.58 99.284% * 97.1736% (0.80 1.50 13.03) = 99.992% kept HA THR 38 - HG12 ILE 19 9.40 +/- 0.65 0.560% * 1.0036% (0.62 0.02 0.02) = 0.006% HA1 GLY 92 - HG12 ILE 19 11.54 +/- 0.88 0.131% * 1.3914% (0.86 0.02 0.02) = 0.002% HA VAL 13 - HG12 ILE 19 15.54 +/- 1.14 0.025% * 0.4314% (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 = 4.02, residual support = 88.3: O HA ILE 19 - HG12 ILE 19 3.04 +/- 0.42 99.429% * 99.4590% (0.83 4.02 88.31) = 99.999% kept HA THR 96 - HG12 ILE 19 7.44 +/- 0.48 0.571% * 0.1947% (0.33 0.02 0.02) = 0.001% HA ASP- 115 - HG12 ILE 19 26.32 +/- 2.48 0.000% * 0.3463% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3472 (0.92, 0.73, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3473 (1.39, 0.73, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3475 (4.17, 1.38, 28.44 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 2.75, residual support = 16.8: HA VAL 73 - HG13 ILE 68 4.35 +/- 0.60 99.860% * 97.2763% (0.65 2.75 16.81) = 99.999% kept HA VAL 105 - HG13 ILE 68 17.66 +/- 1.17 0.029% * 0.7073% (0.65 0.02 0.02) = 0.000% HB3 SER 49 - HG13 ILE 68 18.90 +/- 1.47 0.022% * 0.7694% (0.71 0.02 0.02) = 0.000% HA VAL 87 - HG13 ILE 68 16.86 +/- 1.29 0.042% * 0.3969% (0.37 0.02 0.02) = 0.000% HB THR 106 - HG13 ILE 68 18.92 +/- 1.62 0.021% * 0.7073% (0.65 0.02 0.02) = 0.000% HB2 SER 88 - HG13 ILE 68 18.53 +/- 1.71 0.025% * 0.1428% (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 = 6.19, residual support = 86.9: O HA ILE 100 - HG13 ILE 100 3.66 +/- 0.16 94.452% * 97.6328% (0.78 6.19 86.88) = 99.991% kept HA ILE 100 - HG13 ILE 68 6.44 +/- 0.63 3.986% * 0.1156% (0.29 0.02 0.02) = 0.005% HA GLN 102 - HG13 ILE 100 7.77 +/- 0.43 1.095% * 0.3154% (0.78 0.02 0.02) = 0.004% HA GLN 102 - HG13 ILE 68 10.54 +/- 0.91 0.199% * 0.1156% (0.29 0.02 0.02) = 0.000% HA SER 77 - HG13 ILE 68 11.58 +/- 1.18 0.128% * 0.0659% (0.16 0.02 0.02) = 0.000% HA SER 77 - HG13 ILE 100 14.26 +/- 1.35 0.036% * 0.1798% (0.45 0.02 0.02) = 0.000% HA CYS 123 - HG13 ILE 68 14.17 +/- 1.37 0.043% * 0.0659% (0.16 0.02 0.02) = 0.000% HA CYS 123 - HG13 ILE 100 16.65 +/- 1.54 0.015% * 0.1798% (0.45 0.02 0.02) = 0.000% HA GLU- 50 - HG13 ILE 100 19.48 +/- 0.79 0.004% * 0.1405% (0.35 0.02 0.02) = 0.000% HA MET 126 - HG13 ILE 100 23.17 +/- 1.90 0.002% * 0.3410% (0.85 0.02 0.02) = 0.000% HA LYS+ 32 - HG13 ILE 100 22.70 +/- 0.85 0.002% * 0.3298% (0.82 0.02 0.02) = 0.000% HA MET 118 - HG13 ILE 100 19.99 +/- 2.40 0.005% * 0.0852% (0.21 0.02 0.02) = 0.000% HA MET 126 - HG13 ILE 68 20.98 +/- 1.85 0.003% * 0.1250% (0.31 0.02 0.02) = 0.000% HA MET 118 - HG13 ILE 68 17.87 +/- 2.25 0.010% * 0.0312% (0.08 0.02 0.02) = 0.000% HA LYS+ 32 - HG13 ILE 68 21.70 +/- 1.11 0.002% * 0.1209% (0.30 0.02 0.02) = 0.000% HB THR 79 - HG13 ILE 100 20.27 +/- 1.13 0.004% * 0.0761% (0.19 0.02 0.02) = 0.000% HB THR 79 - HG13 ILE 68 17.25 +/- 1.11 0.010% * 0.0279% (0.07 0.02 0.02) = 0.000% HA GLU- 50 - HG13 ILE 68 20.02 +/- 1.16 0.004% * 0.0515% (0.13 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 3477 (3.29, 1.68, 27.61 ppm): 2 chemical-shift based assignments, quality = 0.406, support = 0.0106, residual support = 0.0106: HD3 ARG+ 53 - HG3 ARG+ 84 22.20 +/- 1.39 52.052% * 51.1665% (0.76 0.02 0.02) = 53.216% kept HE3 LYS+ 63 - HG3 ARG+ 84 22.52 +/- 1.81 47.948% * 48.8335% (0.73 0.02 0.02) = 46.784% Distance limit 5.50 A violated in 20 structures by 16.70 A, eliminated. Peak unassigned. Peak 3478 (3.14, 1.77, 27.51 ppm): 7 chemical-shift based assignments, quality = 0.478, support = 1.66, residual support = 36.1: O T HD2 ARG+ 53 - HG3 ARG+ 53 2.74 +/- 0.21 84.869% * 93.8667% (0.48 1.66 36.16) = 99.927% kept T HA1 GLY 58 - HG3 ARG+ 53 4.05 +/- 0.65 14.752% * 0.3906% (0.16 0.02 0.62) = 0.072% HB3 ASP- 25 - HG3 ARG+ 53 7.37 +/- 1.37 0.374% * 0.2406% (0.10 0.02 0.02) = 0.001% HB3 HIS+ 98 - HG3 ARG+ 53 14.88 +/- 0.80 0.004% * 1.3526% (0.57 0.02 0.02) = 0.000% HE3 LYS+ 108 - HG3 ARG+ 53 21.44 +/- 3.81 0.001% * 1.3984% (0.59 0.02 0.02) = 0.000% HE3 LYS+ 72 - HG3 ARG+ 53 25.76 +/- 1.17 0.000% * 1.3526% (0.57 0.02 0.02) = 0.000% HE3 LYS+ 117 - HG3 ARG+ 53 29.50 +/- 4.37 0.000% * 1.3984% (0.59 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 3479 (3.13, 1.56, 27.31 ppm): 7 chemical-shift based assignments, quality = 0.117, support = 0.0122, residual support = 0.0122: HB3 HIS+ 98 - HG LEU 17 17.86 +/- 0.68 55.313% * 16.1769% (0.19 0.02 0.02) = 61.027% kept HE3 LYS+ 72 - HG LEU 17 23.09 +/- 1.30 12.599% * 20.0238% (0.24 0.02 0.02) = 17.206% HD2 ARG+ 53 - HG LEU 17 23.26 +/- 1.41 11.965% * 12.8389% (0.15 0.02 0.02) = 10.477% HA1 GLY 58 - HG LEU 17 24.01 +/- 1.15 9.577% * 5.3912% (0.06 0.02 0.02) = 3.521% HE3 LYS+ 117 - HG LEU 17 33.05 +/- 4.42 2.351% * 20.4283% (0.24 0.02 0.02) = 3.276% HE3 LYS+ 108 - HG LEU 17 33.24 +/- 3.92 1.734% * 20.4283% (0.24 0.02 0.02) = 2.416% HB3 ASP- 25 - HG LEU 17 25.62 +/- 0.93 6.461% * 4.7127% (0.06 0.02 0.02) = 2.077% Distance limit 5.50 A violated in 20 structures by 12.36 A, eliminated. Peak unassigned. Peak 3480 (4.55, 1.56, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.248, support = 5.96, residual support = 128.9: O HA LEU 17 - HG LEU 17 3.83 +/- 0.07 99.955% * 99.3304% (0.25 5.96 128.87) = 100.000% kept HB THR 46 - HG LEU 17 14.82 +/- 0.96 0.032% * 0.0589% (0.04 0.02 0.02) = 0.000% HA LYS+ 78 - HG LEU 17 17.63 +/- 1.25 0.012% * 0.0839% (0.06 0.02 0.02) = 0.000% HA LYS+ 55 - HG LEU 17 26.72 +/- 1.20 0.001% * 0.2572% (0.19 0.02 0.02) = 0.000% HA ALA 103 - HG LEU 17 29.44 +/- 0.98 0.000% * 0.2695% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3481 (4.85, 2.04, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.37, support = 2.94, residual support = 12.6: HA ASP- 115 - HG2 PRO 116 4.42 +/- 0.07 84.321% * 97.3367% (0.37 2.94 12.63) = 99.950% kept HA THR 96 - HG3 PRO 86 8.33 +/- 3.13 6.410% * 0.4837% (0.27 0.02 0.02) = 0.038% HA THR 96 - HG2 PRO 86 8.46 +/- 3.21 7.043% * 0.0874% (0.05 0.02 0.02) = 0.007% HA ASP- 115 - HG2 PRO 112 11.06 +/- 1.78 0.672% * 0.2806% (0.16 0.02 0.02) = 0.002% HA ASP- 115 - HG3 PRO 112 10.03 +/- 1.81 1.517% * 0.1078% (0.06 0.02 0.02) = 0.002% HA THR 96 - HG2 PRO 112 18.42 +/- 0.86 0.017% * 0.3228% (0.18 0.02 0.02) = 0.000% HA THR 96 - HG3 PRO 112 18.99 +/- 1.05 0.014% * 0.1240% (0.07 0.02 0.02) = 0.000% HA THR 96 - HG2 PRO 116 28.69 +/- 3.45 0.002% * 0.7605% (0.43 0.02 0.02) = 0.000% HA ASP- 115 - HG3 PRO 86 26.23 +/- 2.72 0.002% * 0.4205% (0.24 0.02 0.02) = 0.000% HA ASP- 115 - HG2 PRO 86 25.78 +/- 2.51 0.003% * 0.0760% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.229, support = 0.0185, residual support = 0.0185: HA LYS+ 44 - QD2 LEU 67 8.20 +/- 1.00 95.868% * 22.0705% (0.25 0.02 0.02) = 92.433% kept HA1 GLY 30 - QD2 LEU 67 15.87 +/- 0.67 2.307% * 64.2726% (0.72 0.02 0.02) = 6.477% HA1 GLY 26 - QD2 LEU 67 16.56 +/- 0.69 1.825% * 13.6569% (0.15 0.02 0.02) = 1.089% Distance limit 5.50 A violated in 20 structures by 2.70 A, eliminated. Peak unassigned. Peak 3483 (5.57, 0.81, 27.87 ppm): 1 chemical-shift based assignment, quality = 0.959, support = 4.39, residual support = 75.8: HA LEU 67 - QD2 LEU 67 3.53 +/- 0.40 100.000% *100.0000% (0.96 4.39 75.77) = 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 = 0.99, support = 0.75, residual support = 5.0: QD TYR 83 - QD2 LEU 67 3.65 +/- 0.59 96.670% * 98.3005% (0.99 0.75 5.01) = 99.940% kept QE PHE 21 - QD2 LEU 67 6.85 +/- 0.44 3.330% * 1.6995% (0.64 0.02 0.02) = 0.060% 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 6.78 +/- 1.21 100.000% *100.0000% (0.37 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 16 structures by 1.28 A, eliminated. Peak unassigned. Peak 3486 (8.27, 0.81, 27.87 ppm): 8 chemical-shift based assignments, quality = 0.197, support = 4.68, residual support = 75.8: HN LEU 67 - QD2 LEU 67 3.66 +/- 0.82 98.701% * 91.8028% (0.20 4.68 75.77) = 99.991% kept HN LYS+ 81 - QD2 LEU 67 8.86 +/- 0.80 0.986% * 0.3925% (0.20 0.02 0.02) = 0.004% HN ASN 89 - QD2 LEU 67 11.90 +/- 1.40 0.204% * 1.5155% (0.76 0.02 0.02) = 0.003% HN ASP- 115 - QD2 LEU 67 13.66 +/- 1.64 0.059% * 1.5879% (0.80 0.02 0.02) = 0.001% HN GLN 16 - QD2 LEU 67 17.59 +/- 0.80 0.014% * 1.9656% (0.98 0.02 0.02) = 0.000% HN ASP- 28 - QD2 LEU 67 15.92 +/- 0.80 0.024% * 0.7443% (0.37 0.02 0.02) = 0.000% HN THR 106 - QD2 LEU 67 19.36 +/- 1.52 0.007% * 1.4400% (0.72 0.02 0.02) = 0.000% HN GLU- 12 - QD2 LEU 67 19.93 +/- 1.36 0.006% * 0.5514% (0.28 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): 6 chemical-shift based assignments, quality = 0.933, support = 2.75, residual support = 16.8: T HA VAL 73 - HG12 ILE 68 3.88 +/- 0.85 99.906% * 98.3511% (0.93 2.75 16.81) = 100.000% kept T HB3 SER 49 - HG12 ILE 68 19.68 +/- 1.69 0.013% * 0.6402% (0.84 0.02 0.02) = 0.000% T HA VAL 105 - HG12 ILE 68 17.66 +/- 1.00 0.019% * 0.3512% (0.46 0.02 0.02) = 0.000% HB THR 106 - HG12 ILE 68 18.75 +/- 1.70 0.014% * 0.3512% (0.46 0.02 0.02) = 0.000% HA ASP- 82 - HG12 ILE 68 16.53 +/- 0.99 0.024% * 0.1799% (0.23 0.02 0.02) = 0.000% T HA VAL 87 - HG12 ILE 68 16.93 +/- 1.36 0.024% * 0.1264% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 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 = 6.79, residual support = 111.6: HN ILE 68 - HG12 ILE 68 4.18 +/- 0.46 99.996% * 99.7377% (0.84 6.79 111.60) = 100.000% kept HN ASP- 36 - HG12 ILE 68 23.41 +/- 1.07 0.004% * 0.2623% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 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 = 6.41, residual support = 111.6: HN ILE 68 - HG13 ILE 68 3.60 +/- 0.68 99.998% * 99.7222% (0.81 6.41 111.60) = 100.000% kept HN ASP- 36 - HG13 ILE 68 22.82 +/- 1.31 0.002% * 0.2778% (0.72 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 3490 (9.25, 1.40, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.908, support = 5.38, residual support = 86.9: HN ILE 100 - HG13 ILE 100 4.19 +/- 0.48 74.403% * 99.9284% (0.91 5.38 86.88) = 99.975% kept HN ILE 100 - HG13 ILE 68 5.27 +/- 0.82 25.597% * 0.0716% (0.17 0.02 0.02) = 0.025% 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: Peak unassigned. Peak 3492 (9.09, 1.78, 27.37 ppm): 2 chemical-shift based assignments, quality = 0.602, support = 6.27, residual support = 39.3: HN GLU- 54 - HG3 ARG+ 53 2.18 +/- 0.42 99.994% * 99.6195% (0.60 6.27 39.26) = 100.000% kept HN LYS+ 66 - HG3 ARG+ 53 12.59 +/- 0.85 0.006% * 0.3805% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3494 (7.33, 1.77, 27.63 ppm): 7 chemical-shift based assignments, quality = 0.291, support = 0.987, residual support = 5.64: HZ2 TRP 51 - HG3 ARG+ 53 4.13 +/- 0.52 95.968% * 90.1574% (0.29 0.99 5.64) = 99.948% kept HN VAL 47 - HG3 ARG+ 53 8.50 +/- 0.53 1.865% * 1.9439% (0.31 0.02 0.02) = 0.042% HN ILE 48 - HG3 ARG+ 53 8.38 +/- 0.42 2.029% * 0.3249% (0.05 0.02 0.02) = 0.008% QE PHE 34 - HG3 ARG+ 53 14.74 +/- 0.79 0.060% * 1.8266% (0.29 0.02 0.02) = 0.001% HZ PHE 34 - HG3 ARG+ 53 15.55 +/- 0.99 0.045% * 1.8266% (0.29 0.02 0.02) = 0.001% QD PHE 34 - HG3 ARG+ 53 16.59 +/- 0.71 0.029% * 2.0322% (0.32 0.02 0.02) = 0.001% HN ARG+ 84 - HG3 ARG+ 53 23.23 +/- 0.88 0.004% * 1.8885% (0.30 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): 14 chemical-shift based assignments, quality = 0.633, support = 2.39, residual support = 21.1: HN ARG+ 84 - HG3 ARG+ 84 2.31 +/- 0.39 85.632% * 93.8637% (0.63 2.39 21.13) = 99.942% kept HZ2 TRP 51 - HG12 ILE 101 3.82 +/- 0.94 14.309% * 0.3236% (0.26 0.02 5.71) = 0.058% HN VAL 47 - HG12 ILE 101 9.63 +/- 0.79 0.026% * 0.3444% (0.28 0.02 0.02) = 0.000% QD PHE 34 - HG3 ARG+ 84 15.50 +/- 1.27 0.002% * 0.8454% (0.68 0.02 0.02) = 0.000% HN ILE 48 - HG12 ILE 101 9.90 +/- 1.11 0.024% * 0.0576% (0.05 0.02 0.02) = 0.000% QE PHE 34 - HG3 ARG+ 84 16.24 +/- 1.32 0.001% * 0.7599% (0.61 0.02 0.02) = 0.000% HN VAL 47 - HG3 ARG+ 84 17.82 +/- 1.33 0.001% * 0.8087% (0.65 0.02 0.02) = 0.000% HZ PHE 34 - HG3 ARG+ 84 18.99 +/- 1.53 0.001% * 0.7599% (0.61 0.02 0.02) = 0.000% QE PHE 34 - HG12 ILE 101 15.52 +/- 0.67 0.001% * 0.3236% (0.26 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 ARG+ 84 19.41 +/- 1.21 0.000% * 0.7599% (0.61 0.02 0.02) = 0.000% QD PHE 34 - HG12 ILE 101 17.00 +/- 0.61 0.001% * 0.3600% (0.29 0.02 0.02) = 0.000% HZ PHE 34 - HG12 ILE 101 16.81 +/- 0.88 0.001% * 0.3236% (0.26 0.02 0.02) = 0.000% HN ARG+ 84 - HG12 ILE 101 19.38 +/- 0.82 0.000% * 0.3346% (0.27 0.02 0.02) = 0.000% HN ILE 48 - HG3 ARG+ 84 18.99 +/- 1.35 0.001% * 0.1352% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.709, support = 0.017, residual support = 0.017: HN ILE 29 - HG LEU 17 15.80 +/- 0.80 73.511% * 67.0156% (0.84 0.02 0.02) = 84.936% kept HN LEU 23 - HG LEU 17 18.74 +/- 0.44 26.489% * 32.9844% (0.41 0.02 0.02) = 15.064% Distance limit 5.50 A violated in 20 structures by 10.30 A, eliminated. Peak unassigned. Peak 3499 (8.50, 1.58, 27.31 ppm): 3 chemical-shift based assignments, quality = 0.105, support = 7.01, residual support = 53.2: HN GLU- 18 - HG LEU 17 4.76 +/- 0.23 99.547% * 99.3749% (0.10 7.01 53.21) = 99.998% kept HN GLU- 10 - HG LEU 17 12.61 +/- 1.56 0.450% * 0.4093% (0.15 0.02 0.02) = 0.002% HN LYS+ 113 - HG LEU 17 27.50 +/- 1.11 0.003% * 0.2158% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3500 (8.98, 1.58, 27.31 ppm): 3 chemical-shift based assignments, quality = 0.072, support = 6.88, residual support = 128.8: HN LEU 17 - HG LEU 17 4.48 +/- 0.36 91.919% * 98.7408% (0.07 6.88 128.87) = 99.929% kept HN ILE 19 - HG LEU 17 6.76 +/- 0.60 7.847% * 0.8066% (0.20 0.02 0.15) = 0.070% HN MET 97 - HG LEU 17 12.26 +/- 0.24 0.234% * 0.4526% (0.11 0.02 0.02) = 0.001% 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): 6 chemical-shift based assignments, quality = 0.749, support = 3.85, residual support = 21.2: O HN GLU- 54 - HB3 GLU- 54 3.09 +/- 0.34 99.895% * 99.0871% (0.75 3.85 21.21) = 100.000% kept HN LYS+ 66 - HB3 GLU- 54 14.86 +/- 1.34 0.009% * 0.5532% (0.81 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 GLU- 45 12.88 +/- 1.13 0.026% * 0.1444% (0.21 0.02 0.02) = 0.000% HN GLU- 54 - HB3 GLU- 45 13.03 +/- 0.57 0.021% * 0.1342% (0.20 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 GLU- 45 12.26 +/- 1.17 0.036% * 0.0420% (0.06 0.02 0.02) = 0.000% HN GLU- 54 - HB2 GLU- 45 13.93 +/- 0.60 0.014% * 0.0391% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3503 (4.25, 2.01, 28.93 ppm): 69 chemical-shift based assignments, quality = 0.707, support = 1.34, residual support = 20.0: O HA GLU- 54 - HB3 GLU- 54 2.76 +/- 0.24 57.658% * 73.7773% (0.75 1.42 21.21) = 94.407% kept HA ALA 42 - HB2 GLU- 45 3.21 +/- 0.76 34.624% * 7.1794% (0.05 2.25 9.98) = 5.517% HA PRO 59 - HB3 GLU- 54 6.67 +/- 1.37 1.174% * 1.1568% (0.84 0.02 0.02) = 0.030% HA GLU- 56 - HB3 GLU- 54 6.06 +/- 0.73 0.738% * 0.9263% (0.67 0.02 0.02) = 0.015% HA ALA 42 - HB3 GLU- 45 4.54 +/- 0.65 2.803% * 0.2192% (0.16 0.02 9.98) = 0.014% HA SER 49 - HB3 GLU- 54 6.91 +/- 1.26 0.425% * 0.7484% (0.54 0.02 0.02) = 0.007% HD3 PRO 59 - HB3 GLU- 54 6.11 +/- 1.72 1.449% * 0.2026% (0.15 0.02 0.02) = 0.007% HA PRO 52 - HB3 GLU- 54 6.24 +/- 0.45 0.530% * 0.2026% (0.15 0.02 1.19) = 0.002% HB3 SER 49 - HB3 GLU- 45 6.95 +/- 0.25 0.231% * 0.1075% (0.08 0.02 0.02) = 0.001% HB3 SER 49 - HB3 GLU- 54 9.38 +/- 1.32 0.052% * 0.4119% (0.30 0.02 0.02) = 0.000% HA SER 49 - HB3 GLU- 45 8.21 +/- 0.15 0.084% * 0.1953% (0.14 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 45 8.38 +/- 0.25 0.073% * 0.0313% (0.02 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 45 9.33 +/- 0.13 0.039% * 0.0569% (0.04 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 45 12.73 +/- 1.58 0.006% * 0.2418% (0.17 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 45 13.65 +/- 0.82 0.005% * 0.3019% (0.22 0.02 0.02) = 0.000% HA VAL 65 - HB3 GLU- 54 14.43 +/- 1.72 0.004% * 0.2575% (0.19 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 54 16.64 +/- 1.71 0.002% * 0.5631% (0.41 0.02 0.02) = 0.000% HA VAL 65 - HB3 GLU- 45 11.49 +/- 1.10 0.011% * 0.0672% (0.05 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 GLU- 45 11.57 +/- 1.28 0.012% * 0.0529% (0.04 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 45 14.12 +/- 0.69 0.003% * 0.1831% (0.13 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 54 18.35 +/- 1.32 0.001% * 0.8400% (0.61 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 54 19.78 +/- 1.76 0.001% * 0.9663% (0.70 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 45 13.64 +/- 0.76 0.004% * 0.1470% (0.11 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 54 19.81 +/- 1.91 0.001% * 1.0375% (0.75 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 45 11.66 +/- 0.28 0.010% * 0.0529% (0.04 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 45 15.84 +/- 0.60 0.002% * 0.2708% (0.20 0.02 0.02) = 0.000% HA GLU- 18 - HB2 GLU- 45 12.91 +/- 0.69 0.006% * 0.0533% (0.04 0.02 0.02) = 0.000% HA VAL 65 - HB2 GLU- 45 10.98 +/- 1.19 0.015% * 0.0196% (0.01 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 45 14.36 +/- 0.77 0.003% * 0.0879% (0.06 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 54 20.38 +/- 2.59 0.001% * 0.5186% (0.37 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 45 14.12 +/- 1.56 0.003% * 0.0704% (0.05 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 54 20.14 +/- 1.14 0.000% * 0.6086% (0.44 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 45 13.29 +/- 0.86 0.004% * 0.0428% (0.03 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 45 16.91 +/- 0.98 0.001% * 0.1589% (0.11 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 45 19.57 +/- 1.53 0.001% * 0.2619% (0.19 0.02 0.02) = 0.000% HD3 PRO 59 - HB2 GLU- 45 12.14 +/- 1.32 0.009% * 0.0154% (0.01 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 54 24.22 +/- 1.43 0.000% * 1.0035% (0.72 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 54 23.06 +/- 1.01 0.000% * 0.7016% (0.51 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 45 12.73 +/- 0.24 0.006% * 0.0154% (0.01 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 45 16.70 +/- 0.62 0.001% * 0.0788% (0.06 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 54 27.68 +/- 2.81 0.000% * 0.9663% (0.70 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 15.93 +/- 1.01 0.002% * 0.0463% (0.03 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 45 18.46 +/- 1.55 0.001% * 0.0763% (0.06 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 45 16.85 +/- 0.62 0.001% * 0.0466% (0.03 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 45 24.00 +/- 1.56 0.000% * 0.2787% (0.20 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 45 24.51 +/- 2.45 0.000% * 0.2522% (0.18 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 45 25.12 +/- 1.26 0.000% * 0.2708% (0.20 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 54 23.34 +/- 1.07 0.000% * 0.1785% (0.13 0.02 0.02) = 0.000% HA VAL 94 - HB2 GLU- 45 15.72 +/- 0.60 0.002% * 0.0136% (0.01 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 45 26.05 +/- 1.74 0.000% * 0.2708% (0.20 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 45 20.77 +/- 1.78 0.000% * 0.0598% (0.04 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 45 20.07 +/- 1.13 0.000% * 0.0529% (0.04 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 45 22.81 +/- 1.63 0.000% * 0.0812% (0.06 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 54 34.40 +/- 1.41 0.000% * 1.0679% (0.77 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 45 27.54 +/- 1.37 0.000% * 0.2522% (0.18 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 54 26.37 +/- 2.26 0.000% * 0.2026% (0.15 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 54 34.65 +/- 1.38 0.000% * 1.0375% (0.75 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 45 23.55 +/- 2.33 0.000% * 0.0734% (0.05 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 45 21.61 +/- 1.11 0.000% * 0.0529% (0.04 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 45 26.16 +/- 1.77 0.000% * 0.1354% (0.10 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 45 23.87 +/- 1.25 0.000% * 0.0788% (0.06 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 54 28.11 +/- 1.24 0.000% * 0.2026% (0.15 0.02 0.02) = 0.000% HA GLU- 12 - HB2 GLU- 45 19.70 +/- 1.89 0.001% * 0.0174% (0.01 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 45 18.53 +/- 1.08 0.001% * 0.0154% (0.01 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 45 25.82 +/- 1.75 0.000% * 0.0788% (0.06 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 54 31.15 +/- 1.50 0.000% * 0.2289% (0.17 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 45 20.02 +/- 1.11 0.000% * 0.0154% (0.01 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 45 27.53 +/- 1.37 0.000% * 0.0734% (0.05 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 45 25.86 +/- 1.73 0.000% * 0.0394% (0.03 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 3504 (4.25, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3505 (8.35, 2.39, 29.25 ppm): 6 chemical-shift based assignments, quality = 0.353, support = 3.51, residual support = 25.9: O HN GLU- 50 - HB3 GLU- 50 3.31 +/- 0.03 99.995% * 95.8236% (0.35 3.51 25.92) = 100.000% kept HN ALA 103 - HB3 GLU- 50 18.91 +/- 0.60 0.003% * 1.1114% (0.72 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLU- 50 23.22 +/- 1.38 0.001% * 0.7703% (0.50 0.02 0.02) = 0.000% HN GLU- 109 - HB3 GLU- 50 26.31 +/- 1.38 0.000% * 1.0822% (0.70 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLU- 50 26.65 +/- 1.37 0.000% * 1.0608% (0.69 0.02 0.02) = 0.000% HN GLY 114 - HB3 GLU- 50 25.62 +/- 2.32 0.001% * 0.1518% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3506 (7.13, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3507 (8.46, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3508 (1.57, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3509 (2.88, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3510 (4.21, 1.90, 30.28 ppm): 32 chemical-shift based assignments, quality = 0.161, support = 0.0133, residual support = 0.0133: HA SER 49 - HB3 ARG+ 53 6.16 +/- 0.76 43.721% * 2.9889% (0.24 0.02 0.02) = 66.604% kept HB3 SER 49 - HB3 ARG+ 53 9.05 +/- 0.74 3.950% * 8.2864% (0.67 0.02 0.02) = 16.681% T HA GLU- 12 - HB2 GLU- 10 7.98 +/- 0.77 10.514% * 1.8832% (0.15 0.02 0.02) = 10.092% HA VAL 73 - HB2 GLU- 75 6.26 +/- 0.37 38.588% * 0.1431% (0.01 0.02 0.02) = 2.815% HB3 SER 49 - HD3 LYS+ 63 13.67 +/- 1.37 0.396% * 7.8470% (0.63 0.02 0.02) = 1.583% HA ALA 42 - HD3 LYS+ 63 13.81 +/- 1.66 0.444% * 2.2463% (0.18 0.02 0.02) = 0.508% HA SER 49 - HD3 LYS+ 63 14.78 +/- 0.91 0.220% * 2.8304% (0.23 0.02 0.02) = 0.318% HA ALA 42 - HB3 ARG+ 53 14.95 +/- 0.69 0.193% * 2.3721% (0.19 0.02 0.02) = 0.234% HA ASP- 82 - HD3 LYS+ 63 21.39 +/- 2.26 0.030% * 11.3509% (0.92 0.02 0.02) = 0.175% T HA GLU- 18 - HB2 GLU- 10 13.64 +/- 1.39 0.424% * 0.7211% (0.06 0.02 0.02) = 0.156% HA GLU- 18 - HB3 ARG+ 53 17.43 +/- 0.75 0.080% * 3.3327% (0.27 0.02 0.02) = 0.136% T HA ASP- 82 - HB2 GLU- 75 13.79 +/- 0.65 0.334% * 0.7233% (0.06 0.02 0.02) = 0.123% HA GLU- 109 - HB3 ARG+ 53 20.46 +/- 2.82 0.048% * 4.9278% (0.40 0.02 0.02) = 0.120% HA GLU- 109 - HB2 GLU- 75 12.39 +/- 0.77 0.673% * 0.2974% (0.02 0.02 0.02) = 0.102% HA VAL 73 - HB3 ARG+ 53 18.38 +/- 0.97 0.060% * 2.3721% (0.19 0.02 0.02) = 0.072% HA GLU- 109 - HD3 LYS+ 63 21.03 +/- 1.46 0.027% * 4.6665% (0.38 0.02 0.02) = 0.065% HA VAL 73 - HD3 LYS+ 63 19.40 +/- 1.33 0.047% * 2.2463% (0.18 0.02 0.02) = 0.054% HA ASP- 82 - HB3 ARG+ 53 25.32 +/- 0.87 0.009% * 11.9865% (0.97 0.02 0.02) = 0.052% HA GLU- 12 - HB3 ARG+ 53 25.72 +/- 1.16 0.008% * 8.7040% (0.70 0.02 0.02) = 0.034% T HA ASP- 82 - HB2 GLU- 10 23.40 +/- 2.67 0.017% * 2.5935% (0.21 0.02 0.02) = 0.023% HA GLU- 18 - HD3 LYS+ 63 25.64 +/- 1.51 0.008% * 3.1560% (0.26 0.02 0.02) = 0.013% HB3 SER 49 - HB2 GLU- 75 20.05 +/- 1.51 0.037% * 0.5000% (0.04 0.02 0.02) = 0.009% HA GLU- 12 - HD3 LYS+ 63 32.91 +/- 2.58 0.002% * 8.2424% (0.67 0.02 0.02) = 0.008% HA ALA 42 - HB2 GLU- 75 17.58 +/- 1.25 0.081% * 0.1431% (0.01 0.02 0.02) = 0.006% HA SER 49 - HB2 GLU- 75 19.07 +/- 1.32 0.049% * 0.1804% (0.01 0.02 0.02) = 0.005% HA ALA 42 - HB2 GLU- 10 24.56 +/- 2.24 0.012% * 0.5132% (0.04 0.02 0.02) = 0.003% HB3 SER 49 - HB2 GLU- 10 32.37 +/- 1.65 0.002% * 1.7929% (0.15 0.02 0.02) = 0.002% T HA GLU- 18 - HB2 GLU- 75 22.69 +/- 1.01 0.017% * 0.2011% (0.02 0.02 0.02) = 0.002% T HA GLU- 12 - HB2 GLU- 75 30.89 +/- 2.26 0.003% * 0.5252% (0.04 0.02 0.02) = 0.001% HA VAL 73 - HB2 GLU- 10 30.97 +/- 2.24 0.003% * 0.5132% (0.04 0.02 0.02) = 0.001% HA SER 49 - HB2 GLU- 10 32.04 +/- 1.55 0.002% * 0.6467% (0.05 0.02 0.02) = 0.001% HA GLU- 109 - HB2 GLU- 10 41.17 +/- 3.01 0.001% * 1.0662% (0.09 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 20 structures by 1.68 A, eliminated. Peak unassigned. Peak 3511 (2.25, 1.90, 30.28 ppm): 76 chemical-shift based assignments, quality = 0.175, support = 1.99, residual support = 13.4: O HG3 GLU- 10 - HB2 GLU- 10 2.42 +/- 0.14 54.935% * 42.4662% (0.18 2.00 13.49) = 99.694% kept HG2 PRO 112 - HB2 GLU- 75 3.15 +/- 0.83 22.335% * 0.1403% (0.06 0.02 5.24) = 0.134% HG3 GLU- 54 - HB3 ARG+ 53 5.84 +/- 1.02 0.866% * 1.9627% (0.81 0.02 39.26) = 0.073% O HG3 GLU- 75 - HB2 GLU- 75 2.93 +/- 0.15 17.701% * 0.0583% (0.02 0.02 10.64) = 0.044% HA1 GLY 58 - HB3 ARG+ 53 5.65 +/- 0.82 0.619% * 1.0210% (0.42 0.02 0.62) = 0.027% HG2 GLU- 64 - HD3 LYS+ 63 7.34 +/- 1.03 0.125% * 1.4228% (0.59 0.02 21.35) = 0.008% HG3 GLU- 64 - HD3 LYS+ 63 6.49 +/- 0.85 0.235% * 0.7384% (0.30 0.02 21.35) = 0.007% HB3 PRO 112 - HB2 GLU- 75 4.33 +/- 0.98 2.933% * 0.0428% (0.02 0.02 5.24) = 0.005% HB3 PRO 52 - HB3 ARG+ 53 6.57 +/- 0.27 0.143% * 0.8015% (0.33 0.02 5.70) = 0.005% HG2 GLU- 56 - HB3 ARG+ 53 10.45 +/- 0.87 0.010% * 2.0383% (0.84 0.02 0.02) = 0.001% HG3 GLU- 56 - HB3 ARG+ 53 10.20 +/- 0.91 0.011% * 1.7958% (0.74 0.02 0.02) = 0.001% HB3 ASN 15 - HB2 GLU- 10 10.58 +/- 1.60 0.014% * 0.4809% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD3 LYS+ 63 15.99 +/- 5.31 0.005% * 0.9148% (0.38 0.02 0.02) = 0.000% HG3 GLU- 75 - HD3 LYS+ 63 12.82 +/- 1.82 0.003% * 0.9148% (0.38 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 ARG+ 53 13.85 +/- 1.31 0.002% * 1.5025% (0.62 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 ARG+ 53 12.49 +/- 0.95 0.003% * 0.5231% (0.22 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 ARG+ 53 13.81 +/- 1.37 0.002% * 0.7798% (0.32 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 GLU- 10 13.85 +/- 2.55 0.003% * 0.4651% (0.19 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 LYS+ 63 16.95 +/- 1.49 0.001% * 2.2017% (0.91 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 63 14.87 +/- 0.88 0.001% * 0.9668% (0.40 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 GLU- 75 10.62 +/- 1.30 0.011% * 0.0907% (0.04 0.02 0.02) = 0.000% HG3 GLN 102 - HD3 LYS+ 63 14.86 +/- 1.76 0.002% * 0.4954% (0.20 0.02 0.02) = 0.000% HG3 GLU- 54 - HD3 LYS+ 63 18.98 +/- 1.88 0.000% * 1.8586% (0.77 0.02 0.02) = 0.000% HG3 GLU- 107 - HD3 LYS+ 63 22.30 +/- 3.78 0.000% * 1.9956% (0.82 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLU- 75 10.43 +/- 1.54 0.015% * 0.0316% (0.01 0.02 0.02) = 0.000% HG2 GLU- 56 - HD3 LYS+ 63 19.57 +/- 1.69 0.000% * 1.9302% (0.80 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 ARG+ 53 20.73 +/- 2.66 0.000% * 2.1074% (0.87 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ARG+ 53 19.97 +/- 0.94 0.000% * 2.3250% (0.96 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 ARG+ 53 17.43 +/- 1.53 0.000% * 0.9660% (0.40 0.02 0.02) = 0.000% HG3 GLU- 56 - HD3 LYS+ 63 20.14 +/- 2.15 0.000% * 1.7005% (0.70 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 GLU- 75 11.15 +/- 0.94 0.007% * 0.0471% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 GLU- 75 12.92 +/- 2.32 0.005% * 0.0583% (0.02 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 LYS+ 63 17.68 +/- 1.33 0.000% * 0.6710% (0.28 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 ARG+ 53 22.01 +/- 0.92 0.000% * 2.2228% (0.92 0.02 0.02) = 0.000% HB VAL 80 - HD3 LYS+ 63 19.83 +/- 2.10 0.000% * 1.0831% (0.45 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 GLU- 10 12.82 +/- 1.10 0.003% * 0.0784% (0.03 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 ARG+ 53 20.97 +/- 3.53 0.000% * 0.7253% (0.30 0.02 0.02) = 0.000% HB VAL 80 - HB3 ARG+ 53 20.73 +/- 1.41 0.000% * 1.1438% (0.47 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 ARG+ 53 23.97 +/- 0.79 0.000% * 2.1494% (0.89 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 75 13.43 +/- 1.49 0.003% * 0.0438% (0.02 0.02 0.02) = 0.000% HB VAL 80 - HB2 GLU- 10 18.95 +/- 2.98 0.000% * 0.2475% (0.10 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 ARG+ 53 18.55 +/- 0.79 0.000% * 0.3626% (0.15 0.02 0.02) = 0.000% HG3 GLU- 109 - HD3 LYS+ 63 21.64 +/- 2.15 0.000% * 0.6868% (0.28 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 GLU- 75 17.34 +/- 2.31 0.001% * 0.1272% (0.05 0.02 0.02) = 0.000% HB3 PRO 35 - HD3 LYS+ 63 25.46 +/- 1.96 0.000% * 2.0354% (0.84 0.02 0.02) = 0.000% HB VAL 80 - HB2 GLU- 75 15.72 +/- 1.20 0.001% * 0.0690% (0.03 0.02 0.02) = 0.000% HB3 PRO 112 - HB3 ARG+ 53 21.99 +/- 0.98 0.000% * 0.7086% (0.29 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 63 22.49 +/- 0.99 0.000% * 0.7590% (0.31 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 ARG+ 53 30.39 +/- 2.01 0.000% * 1.9627% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 ARG+ 53 28.38 +/- 3.66 0.000% * 0.9660% (0.40 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 75 17.77 +/- 1.00 0.000% * 0.0616% (0.03 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 GLU- 75 20.58 +/- 1.62 0.000% * 0.1184% (0.05 0.02 0.02) = 0.000% HB3 ASN 15 - HD3 LYS+ 63 32.61 +/- 1.51 0.000% * 2.1049% (0.87 0.02 0.02) = 0.000% HG3 GLU- 10 - HD3 LYS+ 63 36.83 +/- 3.03 0.000% * 1.8586% (0.77 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 LYS+ 63 28.22 +/- 1.40 0.000% * 0.3433% (0.14 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 GLU- 75 25.34 +/- 1.45 0.000% * 0.1297% (0.05 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 GLU- 75 25.73 +/- 1.39 0.000% * 0.1230% (0.05 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 GLU- 75 25.90 +/- 1.28 0.000% * 0.1084% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 10 33.70 +/- 2.09 0.000% * 0.5030% (0.21 0.02 0.02) = 0.000% HB3 ASN 15 - HB2 GLU- 75 28.98 +/- 1.11 0.000% * 0.1341% (0.06 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 75 25.10 +/- 1.02 0.000% * 0.0484% (0.02 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 GLU- 10 35.95 +/- 1.84 0.000% * 0.4247% (0.18 0.02 0.02) = 0.000% HG3 GLU- 75 - HB2 GLU- 10 32.38 +/- 2.14 0.000% * 0.2090% (0.09 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 GLU- 10 37.08 +/- 2.64 0.000% * 0.4410% (0.18 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 10 31.77 +/- 1.72 0.000% * 0.1734% (0.07 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 GLU- 10 36.96 +/- 2.87 0.000% * 0.3885% (0.16 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 GLU- 10 35.36 +/- 1.99 0.000% * 0.3251% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 10 34.06 +/- 1.66 0.000% * 0.2209% (0.09 0.02 0.02) = 0.000% HG3 GLU- 10 - HB2 GLU- 75 32.68 +/- 2.62 0.000% * 0.1184% (0.05 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 GLU- 10 34.89 +/- 2.16 0.000% * 0.1687% (0.07 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 GLU- 75 25.60 +/- 1.02 0.000% * 0.0219% (0.01 0.02 0.02) = 0.000% HB3 PRO 112 - HB2 GLU- 10 35.46 +/- 2.10 0.000% * 0.1533% (0.06 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 GLU- 10 44.91 +/- 3.12 0.000% * 0.4560% (0.19 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLU- 10 36.30 +/- 2.07 0.000% * 0.1132% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 GLU- 10 41.41 +/- 3.16 0.000% * 0.2090% (0.09 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 10 41.98 +/- 3.74 0.000% * 0.1569% (0.06 0.02 0.02) = 0.000% Distance limit 3.35 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): 15 chemical-shift based assignments, quality = 0.585, support = 2.61, residual support = 34.1: HA ILE 101 - HB3 GLN 102 4.55 +/- 0.07 77.788% * 98.4289% (0.59 2.61 34.08) = 99.987% kept HA ALA 33 - HB3 GLN 16 5.70 +/- 0.41 21.514% * 0.0427% (0.03 0.02 1.50) = 0.012% HA HIS+ 98 - HB3 GLN 102 13.45 +/- 0.61 0.126% * 0.4419% (0.34 0.02 0.02) = 0.001% HA ILE 101 - HB2 GLU- 75 13.50 +/- 1.01 0.130% * 0.1349% (0.10 0.02 0.02) = 0.000% HA ILE 101 - HB3 GLU- 56 14.26 +/- 1.31 0.107% * 0.1430% (0.11 0.02 0.02) = 0.000% HA HIS+ 98 - HB2 GLU- 75 13.88 +/- 0.70 0.101% * 0.0792% (0.06 0.02 0.02) = 0.000% HA ALA 33 - HB2 GLU- 10 12.64 +/- 1.11 0.204% * 0.0144% (0.01 0.02 0.02) = 0.000% HA HIS+ 98 - HB3 GLN 16 20.41 +/- 0.21 0.010% * 0.1092% (0.08 0.02 0.02) = 0.000% HA HIS+ 98 - HB3 GLU- 56 21.86 +/- 0.89 0.007% * 0.0839% (0.07 0.02 0.02) = 0.000% HA ALA 33 - HB3 GLN 102 25.71 +/- 1.14 0.003% * 0.1726% (0.13 0.02 0.02) = 0.000% HA ILE 101 - HB3 GLN 16 27.10 +/- 0.39 0.002% * 0.1862% (0.14 0.02 0.02) = 0.000% HA ALA 33 - HB2 GLU- 75 24.73 +/- 1.06 0.003% * 0.0309% (0.02 0.02 0.02) = 0.000% HA ALA 33 - HB3 GLU- 56 25.31 +/- 1.75 0.003% * 0.0328% (0.03 0.02 0.02) = 0.000% HA HIS+ 98 - HB2 GLU- 10 25.98 +/- 1.87 0.003% * 0.0368% (0.03 0.02 0.02) = 0.000% HA ILE 101 - HB2 GLU- 10 33.38 +/- 1.71 0.001% * 0.0627% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3514 (8.50, 2.03, 31.51 ppm): 6 chemical-shift based assignments, quality = 0.0638, support = 5.98, residual support = 45.4: O HN GLU- 18 - HB2 GLU- 18 2.99 +/- 0.13 96.985% * 95.7367% (0.06 5.98 45.37) = 99.973% kept HN LYS+ 113 - HB3 GLU- 75 6.24 +/- 1.16 3.004% * 0.8263% (0.16 0.02 0.02) = 0.027% HN GLU- 10 - HB2 GLU- 18 14.78 +/- 1.57 0.010% * 0.4724% (0.09 0.02 0.02) = 0.000% HN GLU- 18 - HB3 GLU- 75 22.32 +/- 0.72 0.001% * 1.1006% (0.22 0.02 0.02) = 0.000% HN GLU- 10 - HB3 GLU- 75 33.56 +/- 1.67 0.000% * 1.6237% (0.32 0.02 0.02) = 0.000% HN LYS+ 113 - HB2 GLU- 18 28.30 +/- 1.04 0.000% * 0.2404% (0.05 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 3516 (8.18, 2.49, 31.14 ppm): 5 chemical-shift based assignments, quality = 0.724, support = 3.74, residual support = 26.5: HN SER 41 - HB VAL 40 3.49 +/- 0.34 98.963% * 98.7138% (0.72 3.74 26.50) = 99.998% kept HN SER 77 - HB VAL 40 7.77 +/- 0.96 0.995% * 0.1811% (0.25 0.02 0.02) = 0.002% HN ASN 119 - HB VAL 40 16.75 +/- 2.93 0.017% * 0.4988% (0.68 0.02 0.02) = 0.000% HN ALA 33 - HB VAL 40 15.89 +/- 0.78 0.014% * 0.3821% (0.52 0.02 0.02) = 0.000% HN LYS+ 117 - HB VAL 40 18.68 +/- 3.59 0.011% * 0.2241% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3517 (4.81, 2.03, 31.51 ppm): 6 chemical-shift based assignments, quality = 0.0427, support = 2.48, residual support = 9.91: HA ASN 15 - HB2 GLU- 18 4.66 +/- 0.13 99.731% * 79.6384% (0.04 2.48 9.91) = 99.984% kept HA LEU 23 - HB3 GLU- 75 15.88 +/- 1.00 0.070% * 7.6430% (0.51 0.02 0.02) = 0.007% HB THR 39 - HB3 GLU- 75 16.13 +/- 1.30 0.074% * 6.1747% (0.41 0.02 0.02) = 0.006% HA LEU 23 - HB2 GLU- 18 15.54 +/- 0.21 0.075% * 2.5561% (0.17 0.02 0.02) = 0.002% HB THR 39 - HB2 GLU- 18 16.80 +/- 0.38 0.047% * 2.0650% (0.14 0.02 0.02) = 0.001% HA ASN 15 - HB3 GLU- 75 26.94 +/- 0.69 0.003% * 1.9228% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 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 3519 (0.71, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3520 (0.72, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3521 (1.35, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3522 (1.34, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3523 (1.64, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3524 (1.65, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3525 (4.93, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3526 (4.93, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3527 (5.19, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3528 (5.19, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3529 (8.96, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3530 (8.96, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3531 (8.97, 1.72, 31.20 ppm): 4 chemical-shift based assignments, quality = 0.443, support = 4.44, residual support = 37.0: HN LEU 17 - HB2 GLN 16 3.00 +/- 0.28 99.916% * 98.2755% (0.44 4.44 37.04) = 99.999% kept HN ILE 19 - HB2 GLN 16 9.95 +/- 0.33 0.078% * 0.9525% (0.95 0.02 0.02) = 0.001% HN MET 97 - HB2 GLN 16 16.57 +/- 0.34 0.004% * 0.6385% (0.64 0.02 0.02) = 0.000% HN ARG+ 22 - HB2 GLN 16 19.03 +/- 0.34 0.002% * 0.1336% (0.13 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): 20 chemical-shift based assignments, quality = 0.216, support = 2.8, residual support = 10.7: HN ALA 103 - HB3 GLN 102 3.89 +/- 0.04 99.187% * 91.2895% (0.22 2.80 10.70) = 99.993% kept HN LYS+ 108 - HB3 GLN 102 11.67 +/- 1.52 0.234% * 1.1599% (0.38 0.02 0.02) = 0.003% HN GLU- 109 - HB3 GLN 102 11.29 +/- 1.33 0.212% * 0.5317% (0.18 0.02 0.02) = 0.001% HN GLY 71 - HB2 GLU- 75 12.79 +/- 0.58 0.082% * 1.0736% (0.36 0.02 0.02) = 0.001% HN LYS+ 108 - HB2 GLU- 75 14.67 +/- 2.00 0.079% * 0.7261% (0.24 0.02 0.02) = 0.001% HN GLY 71 - HB3 GLN 102 17.03 +/- 1.83 0.019% * 1.7151% (0.57 0.02 0.02) = 0.000% HN GLU- 109 - HB2 GLU- 75 12.70 +/- 1.02 0.093% * 0.3329% (0.11 0.02 0.02) = 0.000% HN ALA 103 - HB2 GLU- 75 14.73 +/- 1.62 0.049% * 0.4084% (0.14 0.02 0.02) = 0.000% HN ALA 103 - HB3 GLU- 56 16.03 +/- 2.17 0.037% * 0.2148% (0.07 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLU- 56 25.07 +/- 2.55 0.002% * 0.3819% (0.13 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLN 16 23.31 +/- 0.77 0.002% * 0.2733% (0.09 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLU- 56 28.38 +/- 1.47 0.001% * 0.5647% (0.19 0.02 0.02) = 0.000% HN GLY 71 - HB2 GLU- 10 27.79 +/- 2.20 0.001% * 0.3294% (0.11 0.02 0.02) = 0.000% HN GLU- 109 - HB3 GLU- 56 25.59 +/- 2.66 0.002% * 0.1751% (0.06 0.02 0.02) = 0.000% HN ALA 103 - HB3 GLN 16 33.18 +/- 0.56 0.000% * 0.1039% (0.03 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLN 16 37.43 +/- 2.17 0.000% * 0.1848% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HB3 GLN 16 36.18 +/- 1.95 0.000% * 0.0847% (0.03 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 GLU- 10 42.97 +/- 2.87 0.000% * 0.2228% (0.07 0.02 0.02) = 0.000% HN ALA 103 - HB2 GLU- 10 39.38 +/- 1.78 0.000% * 0.1253% (0.04 0.02 0.02) = 0.000% HN GLU- 109 - HB2 GLU- 10 41.66 +/- 2.75 0.000% * 0.1021% (0.03 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 3533 (8.79, 1.72, 31.20 ppm): 4 chemical-shift based assignments, quality = 0.159, support = 0.0144, residual support = 0.0144: HN PHE 34 - HB2 GLN 16 6.96 +/- 0.25 91.207% * 9.8297% (0.22 0.02 0.02) = 72.045% kept HN THR 95 - HB2 GLN 16 10.32 +/- 0.31 8.718% * 39.5967% (0.89 0.02 0.02) = 27.741% HN SER 69 - HB2 GLN 16 23.91 +/- 0.76 0.058% * 43.7611% (0.98 0.02 0.02) = 0.205% HN ASN 57 - HB2 GLN 16 29.28 +/- 1.18 0.017% * 6.8124% (0.15 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 20 structures by 1.46 A, eliminated. Peak unassigned. Peak 3534 (8.50, 1.77, 31.52 ppm): 4 chemical-shift based assignments, quality = 0.15, support = 5.89, residual support = 45.4: O HN GLU- 18 - HB3 GLU- 18 3.78 +/- 0.32 98.859% * 99.1742% (0.15 5.89 45.37) = 99.999% kept HN GLY 92 - HB3 GLU- 18 8.01 +/- 0.52 1.108% * 0.1042% (0.05 0.02 0.02) = 0.001% HN GLU- 10 - HB3 GLU- 18 15.04 +/- 1.48 0.032% * 0.4548% (0.20 0.02 0.02) = 0.000% HN LYS+ 113 - HB3 GLU- 18 28.52 +/- 1.03 0.001% * 0.2668% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3535 (3.88, 2.58, 32.91 ppm): 10 chemical-shift based assignments, quality = 0.131, support = 1.0, residual support = 1.0: O T HD3 PRO 35 - HB3 PRO 35 3.62 +/- 0.21 99.927% * 90.7911% (0.13 1.00 1.00) = 99.999% kept T HD2 PRO 86 - HB3 PRO 35 16.76 +/- 1.62 0.015% * 1.8815% (0.14 0.02 0.02) = 0.000% T HA GLU- 45 - HB3 PRO 35 16.81 +/- 1.03 0.012% * 1.2172% (0.09 0.02 0.02) = 0.000% HB3 SER 88 - HB3 PRO 35 15.73 +/- 2.16 0.024% * 0.5807% (0.04 0.02 0.02) = 0.000% HB2 SER 85 - HB3 PRO 35 16.30 +/- 1.54 0.015% * 0.6418% (0.05 0.02 0.02) = 0.000% HB3 SER 77 - HB3 PRO 35 21.25 +/- 1.29 0.003% * 0.7062% (0.05 0.02 0.02) = 0.000% HB2 SER 77 - HB3 PRO 35 21.92 +/- 1.15 0.002% * 0.4692% (0.03 0.02 0.02) = 0.000% HB3 SER 27 - HB3 PRO 35 25.69 +/- 0.74 0.001% * 1.1412% (0.08 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 PRO 35 32.43 +/- 3.64 0.000% * 1.8649% (0.13 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 PRO 35 31.53 +/- 2.71 0.000% * 0.7062% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3536 (2.90, 2.91, 31.92 ppm): 1 diagonal assignment: HB2 HIS+ 98 - HB2 HIS+ 98 (0.62) kept Peak 3537 (1.63, 2.91, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.616, support = 3.98, residual support = 33.0: HB ILE 68 - HB2 HIS+ 98 2.47 +/- 0.36 99.355% * 97.1873% (0.62 3.98 33.03) = 99.998% kept HB3 ARG+ 22 - HB2 HIS+ 98 6.68 +/- 1.05 0.554% * 0.2866% (0.36 0.02 0.02) = 0.002% HG LEU 23 - HB2 HIS+ 98 10.46 +/- 0.62 0.027% * 0.5257% (0.66 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 HIS+ 98 10.47 +/- 0.88 0.024% * 0.5028% (0.63 0.02 0.02) = 0.000% HB VAL 122 - HB2 HIS+ 98 12.24 +/- 1.53 0.012% * 0.4885% (0.62 0.02 0.02) = 0.000% HG LEU 43 - HB2 HIS+ 98 12.76 +/- 1.21 0.009% * 0.4885% (0.62 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 HIS+ 98 12.86 +/- 3.13 0.019% * 0.1681% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 HIS+ 98 17.18 +/- 1.06 0.001% * 0.3524% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3538 (1.36, 2.91, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.282, support = 2.95, residual support = 33.0: HG13 ILE 68 - HB2 HIS+ 98 4.59 +/- 0.47 93.254% * 90.8023% (0.28 2.96 33.03) = 99.893% kept HG3 ARG+ 22 - HB2 HIS+ 98 7.82 +/- 1.08 6.350% * 1.3402% (0.62 0.02 0.02) = 0.100% HB3 LYS+ 20 - HB2 HIS+ 98 12.68 +/- 0.36 0.238% * 1.4910% (0.69 0.02 0.02) = 0.004% QG2 THR 39 - HB2 HIS+ 98 16.18 +/- 0.99 0.061% * 0.9064% (0.42 0.02 0.02) = 0.001% HG2 LYS+ 78 - HB2 HIS+ 98 17.36 +/- 1.03 0.039% * 1.1966% (0.55 0.02 0.02) = 0.001% HB3 LEU 17 - HB2 HIS+ 98 17.96 +/- 0.65 0.031% * 1.4422% (0.66 0.02 0.02) = 0.001% HG3 LYS+ 81 - HB2 HIS+ 98 19.91 +/- 1.57 0.019% * 1.3402% (0.62 0.02 0.02) = 0.000% QB ALA 11 - HB2 HIS+ 98 22.81 +/- 1.13 0.007% * 1.4811% (0.68 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): 7 chemical-shift based assignments, quality = 0.574, support = 2.94, residual support = 33.0: QD1 ILE 68 - HB2 HIS+ 98 4.70 +/- 0.26 92.239% * 97.2438% (0.57 2.94 33.03) = 99.961% kept HG3 LYS+ 66 - HB2 HIS+ 98 9.78 +/- 1.59 1.863% * 0.7928% (0.69 0.02 0.02) = 0.016% HG LEU 74 - HB2 HIS+ 98 8.21 +/- 0.85 3.876% * 0.2975% (0.26 0.02 0.02) = 0.013% QG1 VAL 40 - HB2 HIS+ 98 10.64 +/- 1.12 0.865% * 0.6348% (0.55 0.02 0.02) = 0.006% HG3 LYS+ 44 - HB2 HIS+ 98 11.40 +/- 0.82 0.506% * 0.3259% (0.28 0.02 0.02) = 0.002% QG2 ILE 101 - HB2 HIS+ 98 11.21 +/- 0.49 0.562% * 0.2612% (0.23 0.02 0.02) = 0.002% QG2 ILE 48 - HB2 HIS+ 98 15.21 +/- 0.88 0.090% * 0.4439% (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 = 3.98, residual support = 33.0: HB ILE 68 - HB3 HIS+ 98 2.30 +/- 0.30 99.012% * 94.8330% (0.29 3.98 33.03) = 99.993% kept HB3 ARG+ 22 - HB3 HIS+ 98 6.56 +/- 0.99 0.379% * 1.0047% (0.61 0.02 0.02) = 0.004% HB ILE 100 - HB3 HIS+ 98 6.45 +/- 0.70 0.330% * 0.4366% (0.26 0.02 1.00) = 0.002% HB3 MET 97 - HB3 HIS+ 98 7.22 +/- 0.49 0.181% * 0.3278% (0.20 0.02 4.41) = 0.001% HB3 LYS+ 66 - HB3 HIS+ 98 9.05 +/- 0.61 0.031% * 0.4762% (0.29 0.02 0.02) = 0.000% HG LEU 23 - HB3 HIS+ 98 10.05 +/- 0.68 0.019% * 0.6013% (0.36 0.02 0.02) = 0.000% HG12 ILE 101 - HB3 HIS+ 98 9.84 +/- 0.99 0.020% * 0.5170% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 HIS+ 98 10.42 +/- 1.15 0.018% * 0.1860% (0.11 0.02 0.02) = 0.000% HB VAL 122 - HB3 HIS+ 98 12.36 +/- 1.36 0.005% * 0.4762% (0.29 0.02 0.02) = 0.000% HG LEU 43 - HB3 HIS+ 98 13.10 +/- 0.89 0.004% * 0.4762% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 HIS+ 98 17.71 +/- 0.93 0.001% * 0.2365% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB3 HIS+ 98 19.41 +/- 0.80 0.000% * 0.1639% (0.10 0.02 0.02) = 0.000% HB3 MET 126 - HB3 HIS+ 98 24.14 +/- 2.20 0.000% * 0.2648% (0.16 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): 8 chemical-shift based assignments, quality = 0.263, support = 2.95, residual support = 33.0: HG13 ILE 68 - HB3 HIS+ 98 4.22 +/- 0.47 94.758% * 90.7984% (0.26 2.95 33.03) = 99.918% kept HG3 ARG+ 22 - HB3 HIS+ 98 7.46 +/- 0.92 5.017% * 1.3408% (0.57 0.02 0.02) = 0.078% HB3 LYS+ 20 - HB3 HIS+ 98 12.98 +/- 0.38 0.140% * 1.4917% (0.64 0.02 0.02) = 0.002% QG2 THR 39 - HB3 HIS+ 98 16.54 +/- 0.90 0.034% * 0.9068% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB3 HIS+ 98 17.89 +/- 0.80 0.020% * 1.1971% (0.51 0.02 0.02) = 0.000% HB3 LEU 17 - HB3 HIS+ 98 18.66 +/- 0.68 0.017% * 1.4428% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 81 - HB3 HIS+ 98 20.64 +/- 1.20 0.009% * 1.3408% (0.57 0.02 0.02) = 0.000% QB ALA 11 - HB3 HIS+ 98 23.31 +/- 1.28 0.005% * 1.4818% (0.63 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): 7 chemical-shift based assignments, quality = 0.535, support = 2.94, residual support = 33.0: QD1 ILE 68 - HB3 HIS+ 98 4.55 +/- 0.26 93.983% * 97.2457% (0.53 2.94 33.03) = 99.968% kept HG3 LYS+ 66 - HB3 HIS+ 98 9.52 +/- 1.58 1.939% * 0.7922% (0.64 0.02 0.02) = 0.017% HG LEU 74 - HB3 HIS+ 98 8.70 +/- 0.76 2.378% * 0.2973% (0.24 0.02 0.02) = 0.008% QG1 VAL 40 - HB3 HIS+ 98 11.02 +/- 1.01 0.588% * 0.6344% (0.51 0.02 0.02) = 0.004% QG2 ILE 101 - HB3 HIS+ 98 10.62 +/- 0.61 0.626% * 0.2610% (0.21 0.02 0.02) = 0.002% HG3 LYS+ 44 - HB3 HIS+ 98 11.55 +/- 0.80 0.407% * 0.3257% (0.26 0.02 0.02) = 0.001% QG2 ILE 48 - HB3 HIS+ 98 15.08 +/- 0.85 0.078% * 0.4436% (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): 2 chemical-shift based assignments, quality = 0.127, support = 3.31, residual support = 26.6: O HA HIS+ 98 - HB3 HIS+ 98 2.75 +/- 0.17 99.963% * 98.6506% (0.13 3.31 26.56) = 99.999% kept HA ILE 101 - HB3 HIS+ 98 10.29 +/- 0.57 0.037% * 1.3494% (0.29 0.02 0.02) = 0.001% Distance limit 5.50 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 3.79 +/- 0.41 99.796% * 98.4821% (0.57 3.64 20.06) = 99.999% kept HN ASN 76 - HB3 HIS+ 98 11.89 +/- 0.43 0.127% * 0.3418% (0.36 0.02 0.02) = 0.000% HN ASP- 28 - HB3 HIS+ 98 15.25 +/- 0.78 0.028% * 0.2707% (0.29 0.02 0.02) = 0.000% HN ALA 91 - HB3 HIS+ 98 19.15 +/- 0.58 0.008% * 0.5415% (0.57 0.02 0.02) = 0.000% HN GLY 114 - HB3 HIS+ 98 17.35 +/- 1.46 0.015% * 0.2707% (0.29 0.02 0.02) = 0.000% HN ASN 89 - HB3 HIS+ 98 16.72 +/- 1.74 0.025% * 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 = 2.97, residual support = 26.6: O HN HIS+ 98 - HB3 HIS+ 98 3.16 +/- 0.52 100.000% *100.0000% (0.49 2.97 26.56) = 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): 2 chemical-shift based assignments, quality = 0.136, support = 3.31, residual support = 26.6: O HA HIS+ 98 - HB2 HIS+ 98 2.89 +/- 0.17 99.966% * 98.6506% (0.14 3.31 26.56) = 100.000% kept HA ILE 101 - HB2 HIS+ 98 10.95 +/- 0.57 0.034% * 1.3494% (0.31 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 = 0.616, support = 4.65, residual support = 20.1: HN VAL 99 - HB2 HIS+ 98 4.26 +/- 0.40 99.513% * 98.8094% (0.62 4.65 20.06) = 99.999% kept HN ASN 76 - HB2 HIS+ 98 11.58 +/- 0.87 0.340% * 0.2681% (0.39 0.02 0.02) = 0.001% HN ASP- 28 - HB2 HIS+ 98 15.48 +/- 0.73 0.049% * 0.2123% (0.31 0.02 0.02) = 0.000% HN ALA 91 - HB2 HIS+ 98 18.46 +/- 0.77 0.019% * 0.4247% (0.62 0.02 0.02) = 0.000% HN GLY 114 - HB2 HIS+ 98 17.58 +/- 1.47 0.026% * 0.2123% (0.31 0.02 0.02) = 0.000% HN ASN 89 - HB2 HIS+ 98 15.89 +/- 1.67 0.053% * 0.0731% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3549 (9.47, 2.91, 31.92 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.97, residual support = 26.6: O HN HIS+ 98 - HB2 HIS+ 98 2.53 +/- 0.58 96.814% * 99.8502% (0.69 2.97 26.56) = 99.995% kept HN ALA 70 - HB2 HIS+ 98 4.91 +/- 0.85 3.186% * 0.1498% (0.15 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3550 (6.97, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3551 (4.57, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3552 (4.36, 3.04, 29.47 ppm): 7 chemical-shift based assignments, quality = 0.214, support = 4.0, residual support = 86.4: O HA TRP 51 - HB3 TRP 51 2.54 +/- 0.13 99.922% * 97.2175% (0.21 4.00 86.42) = 99.999% kept HA2 GLY 26 - HB3 TRP 51 9.82 +/- 1.22 0.042% * 0.8019% (0.35 0.02 0.02) = 0.000% HB THR 61 - HB3 TRP 51 11.64 +/- 0.72 0.013% * 0.7065% (0.31 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 TRP 51 11.73 +/- 0.62 0.012% * 0.4500% (0.20 0.02 0.02) = 0.000% HA SER 27 - HB3 TRP 51 11.77 +/- 0.73 0.011% * 0.3153% (0.14 0.02 0.02) = 0.000% HA ALA 37 - HB3 TRP 51 19.52 +/- 1.00 0.001% * 0.3470% (0.15 0.02 0.02) = 0.000% HA ALA 91 - HB3 TRP 51 23.30 +/- 0.39 0.000% * 0.1619% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3553 (7.50, 3.04, 29.47 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 3.94, residual support = 86.4: O HE3 TRP 51 - HB3 TRP 51 3.14 +/- 0.27 99.999% * 99.8592% (0.36 3.94 86.42) = 100.000% kept HN ASP- 82 - HB3 TRP 51 20.98 +/- 0.69 0.001% * 0.1408% (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 = 3.95, residual support = 86.4: O HE3 TRP 51 - HB2 TRP 51 2.66 +/- 0.28 100.000% * 99.3308% (0.33 3.95 86.42) = 100.000% kept HN ASP- 82 - HB2 TRP 51 22.15 +/- 0.79 0.000% * 0.6692% (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 = 4.0, residual support = 86.4: O T HA TRP 51 - HB2 TRP 51 2.33 +/- 0.05 99.904% * 97.1673% (0.63 4.00 86.42) = 100.000% kept HA2 GLY 26 - HB2 TRP 51 8.30 +/- 1.23 0.070% * 0.5162% (0.67 0.02 0.02) = 0.000% HA SER 27 - HB2 TRP 51 10.18 +/- 0.76 0.017% * 0.4024% (0.52 0.02 0.02) = 0.000% T HA LYS+ 60 - HB2 TRP 51 12.57 +/- 0.69 0.005% * 0.4723% (0.61 0.02 0.02) = 0.000% HB THR 61 - HB2 TRP 51 12.96 +/- 0.71 0.004% * 0.5266% (0.68 0.02 0.02) = 0.000% HA ALA 37 - HB2 TRP 51 20.73 +/- 1.07 0.000% * 0.4217% (0.54 0.02 0.02) = 0.000% HA SER 88 - HB2 TRP 51 21.92 +/- 1.39 0.000% * 0.2165% (0.28 0.02 0.02) = 0.000% HA ALA 91 - HB2 TRP 51 23.36 +/- 0.46 0.000% * 0.2771% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3556 (8.23, 2.24, 29.25 ppm): 11 chemical-shift based assignments, quality = 0.532, support = 2.26, residual support = 8.0: HN SER 49 - HB2 GLU- 50 3.36 +/- 0.10 96.418% * 94.4433% (0.53 2.26 8.00) = 99.978% kept HN GLU- 45 - HB2 GLU- 50 5.97 +/- 0.14 3.132% * 0.5494% (0.35 0.02 2.71) = 0.019% HN GLY 58 - HB2 GLU- 50 8.78 +/- 1.14 0.433% * 0.7253% (0.46 0.02 0.02) = 0.003% HN LEU 67 - HB2 GLU- 50 16.51 +/- 0.82 0.007% * 0.6222% (0.40 0.02 0.02) = 0.000% HN VAL 94 - HB2 GLU- 50 18.74 +/- 0.53 0.003% * 0.7857% (0.50 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 GLU- 50 19.79 +/- 0.65 0.002% * 0.6222% (0.40 0.02 0.02) = 0.000% HN VAL 105 - HB2 GLU- 50 21.07 +/- 0.87 0.002% * 0.7566% (0.48 0.02 0.02) = 0.000% HN GLU- 12 - HB2 GLU- 50 23.90 +/- 1.27 0.001% * 0.5128% (0.33 0.02 0.02) = 0.000% HN ALA 11 - HB2 GLU- 50 25.28 +/- 1.05 0.001% * 0.6222% (0.40 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 50 26.37 +/- 3.86 0.001% * 0.2017% (0.13 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 50 24.76 +/- 1.49 0.001% * 0.1586% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3557 (7.79, 2.24, 29.25 ppm): 4 chemical-shift based assignments, quality = 0.545, support = 1.89, residual support = 8.66: HN THR 46 - HB2 GLU- 50 4.09 +/- 0.10 99.582% * 97.5830% (0.55 1.89 8.66) = 99.998% kept HN LYS+ 55 - HB2 GLU- 50 10.28 +/- 0.45 0.410% * 0.4894% (0.26 0.02 0.02) = 0.002% HN VAL 87 - HB2 GLU- 50 22.64 +/- 1.34 0.004% * 1.0535% (0.56 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 50 22.15 +/- 0.47 0.004% * 0.8741% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3558 (7.79, 2.04, 29.25 ppm): 12 chemical-shift based assignments, quality = 0.484, support = 2.01, residual support = 12.1: HN THR 46 - HB2 GLU- 45 3.06 +/- 0.25 53.278% * 43.5438% (0.81 3.37 20.42) = 59.504% kept HN THR 46 - HB3 GLU- 45 3.40 +/- 0.22 28.695% * 55.0016% (0.83 4.15 20.42) = 40.481% HN LYS+ 55 - HB3 GLU- 54 3.78 +/- 0.40 18.007% * 0.0327% (0.10 0.02 11.52) = 0.015% HN LYS+ 55 - HB3 GLU- 45 13.72 +/- 0.42 0.006% * 0.1256% (0.40 0.02 0.02) = 0.000% HN THR 46 - HB3 GLU- 54 13.63 +/- 1.12 0.008% * 0.0689% (0.22 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 GLU- 45 14.79 +/- 0.45 0.004% * 0.1223% (0.39 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 45 20.00 +/- 1.46 0.001% * 0.2633% (0.83 0.02 0.02) = 0.000% HN VAL 87 - HB3 GLU- 45 21.49 +/- 1.50 0.001% * 0.2703% (0.85 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 45 20.46 +/- 0.63 0.001% * 0.2185% (0.69 0.02 0.02) = 0.000% HN ALA 93 - HB3 GLU- 45 21.63 +/- 0.64 0.000% * 0.2243% (0.71 0.02 0.02) = 0.000% HN VAL 87 - HB3 GLU- 54 27.28 +/- 1.81 0.000% * 0.0703% (0.22 0.02 0.02) = 0.000% HN ALA 93 - HB3 GLU- 54 28.11 +/- 1.09 0.000% * 0.0584% (0.18 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): 51 chemical-shift based assignments, quality = 0.678, support = 1.78, residual support = 7.89: HA ALA 42 - HB2 GLU- 45 3.21 +/- 0.76 35.088% * 73.3761% (0.86 2.25 9.98) = 79.098% kept O HA GLU- 54 - HB3 GLU- 54 2.76 +/- 0.24 59.118% * 11.4679% (0.21 1.42 21.21) = 20.829% HA ALA 42 - HB3 GLU- 45 4.54 +/- 0.65 2.858% * 0.6699% (0.88 0.02 9.98) = 0.059% T HA PRO 59 - HB3 GLU- 54 6.67 +/- 1.37 1.207% * 0.1200% (0.16 0.02 0.02) = 0.004% T HA SER 49 - HB3 GLU- 54 6.91 +/- 1.26 0.438% * 0.1743% (0.23 0.02 0.02) = 0.002% T HB3 SER 49 - HB3 GLU- 45 6.95 +/- 0.25 0.237% * 0.3095% (0.41 0.02 0.02) = 0.002% T HA SER 49 - HB3 GLU- 45 8.21 +/- 0.15 0.086% * 0.6699% (0.88 0.02 0.02) = 0.002% HA GLU- 56 - HB3 GLU- 54 6.06 +/- 0.73 0.757% * 0.0539% (0.07 0.02 0.02) = 0.001% T HA SER 49 - HB2 GLU- 45 9.33 +/- 0.13 0.040% * 0.6525% (0.86 0.02 0.02) = 0.001% T HB3 SER 49 - HB2 GLU- 45 8.38 +/- 0.25 0.075% * 0.3015% (0.40 0.02 0.02) = 0.001% T HB3 SER 49 - HB3 GLU- 54 9.38 +/- 1.32 0.054% * 0.0805% (0.11 0.02 0.02) = 0.000% HA GLU- 18 - HB2 GLU- 45 12.91 +/- 0.69 0.006% * 0.6482% (0.85 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 45 14.12 +/- 0.69 0.003% * 0.6654% (0.87 0.02 0.02) = 0.000% T HA PRO 59 - HB3 GLU- 45 13.65 +/- 0.82 0.005% * 0.4612% (0.61 0.02 0.02) = 0.000% T HA PRO 59 - HB2 GLU- 45 14.36 +/- 0.77 0.003% * 0.4492% (0.59 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 45 12.73 +/- 1.58 0.007% * 0.2072% (0.27 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 45 15.84 +/- 0.60 0.002% * 0.6197% (0.81 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 45 16.70 +/- 0.62 0.001% * 0.6037% (0.79 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 45 14.12 +/- 1.56 0.004% * 0.2018% (0.27 0.02 0.02) = 0.000% HA GLU- 12 - HB2 GLU- 45 19.70 +/- 1.89 0.001% * 0.4230% (0.56 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 45 18.46 +/- 1.55 0.001% * 0.2454% (0.32 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 45 20.77 +/- 1.78 0.000% * 0.4343% (0.57 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 45 19.57 +/- 1.53 0.001% * 0.2520% (0.33 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 15.93 +/- 1.01 0.002% * 0.0885% (0.12 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 54 18.35 +/- 1.32 0.001% * 0.1743% (0.23 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 45 16.91 +/- 0.98 0.001% * 0.0909% (0.12 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 45 23.87 +/- 1.25 0.000% * 0.6037% (0.79 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 54 20.38 +/- 2.59 0.001% * 0.1613% (0.21 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 54 19.81 +/- 1.91 0.001% * 0.1613% (0.21 0.02 0.02) = 0.000% HA ASP- 82 - HB2 GLU- 45 19.15 +/- 0.70 0.000% * 0.1456% (0.19 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 45 25.12 +/- 1.26 0.000% * 0.6197% (0.81 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 45 22.81 +/- 1.63 0.000% * 0.2932% (0.39 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 45 25.86 +/- 1.73 0.000% * 0.6037% (0.79 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 45 26.16 +/- 1.77 0.000% * 0.6197% (0.81 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 45 25.82 +/- 1.75 0.000% * 0.6037% (0.79 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 45 26.05 +/- 1.74 0.000% * 0.6197% (0.81 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 45 24.00 +/- 1.56 0.000% * 0.3010% (0.40 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLU- 45 20.78 +/- 0.68 0.000% * 0.1495% (0.20 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 45 23.55 +/- 2.33 0.000% * 0.2231% (0.29 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 45 24.51 +/- 2.45 0.000% * 0.2290% (0.30 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 54 19.78 +/- 1.76 0.001% * 0.0596% (0.08 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 54 23.06 +/- 1.01 0.000% * 0.1731% (0.23 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 45 27.54 +/- 1.37 0.000% * 0.2290% (0.30 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 45 27.53 +/- 1.37 0.000% * 0.2231% (0.29 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 54 20.14 +/- 1.14 0.000% * 0.0236% (0.03 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 54 24.22 +/- 1.43 0.000% * 0.0656% (0.09 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 54 27.68 +/- 2.81 0.000% * 0.0596% (0.08 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 54 31.15 +/- 1.50 0.000% * 0.1130% (0.15 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 54 34.65 +/- 1.38 0.000% * 0.1613% (0.21 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLU- 54 29.46 +/- 1.20 0.000% * 0.0389% (0.05 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 54 34.40 +/- 1.41 0.000% * 0.0783% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3560 (3.85, 2.04, 29.25 ppm): 30 chemical-shift based assignments, quality = 0.272, support = 2.55, residual support = 42.7: O T HA GLU- 45 - HB3 GLU- 45 2.75 +/- 0.09 60.697% * 45.5269% (0.46 4.36 72.83) = 58.568% kept O T HA GLU- 45 - HB2 GLU- 45 2.97 +/- 0.06 39.255% * 49.7984% (0.45 4.90 72.83) = 41.432% T HD3 PRO 35 - HB2 GLU- 45 11.33 +/- 1.00 0.015% * 0.0765% (0.17 0.02 0.02) = 0.000% HB3 SER 77 - HB2 GLU- 45 15.49 +/- 1.59 0.002% * 0.3096% (0.69 0.02 0.02) = 0.000% HB3 SER 27 - HB3 GLU- 54 12.81 +/- 2.18 0.012% * 0.0585% (0.13 0.02 0.02) = 0.000% T HD3 PRO 35 - HB3 GLU- 45 12.58 +/- 1.02 0.008% * 0.0786% (0.17 0.02 0.02) = 0.000% HB3 SER 77 - HB3 GLU- 45 16.53 +/- 1.59 0.002% * 0.3179% (0.71 0.02 0.02) = 0.000% T HA GLU- 45 - HB3 GLU- 54 13.86 +/- 1.26 0.004% * 0.0543% (0.12 0.02 0.02) = 0.000% HB3 SER 27 - HB3 GLU- 45 17.64 +/- 1.33 0.001% * 0.2247% (0.50 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 45 17.90 +/- 1.33 0.001% * 0.2189% (0.49 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 45 19.25 +/- 1.56 0.001% * 0.3230% (0.72 0.02 0.02) = 0.000% HB2 SER 85 - HB3 GLU- 45 20.81 +/- 1.61 0.000% * 0.3316% (0.74 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 45 21.52 +/- 2.41 0.000% * 0.3354% (0.75 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 45 23.37 +/- 3.25 0.000% * 0.3096% (0.69 0.02 0.02) = 0.000% HB3 SER 88 - HB3 GLU- 45 23.04 +/- 2.45 0.000% * 0.3443% (0.77 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 45 23.91 +/- 3.38 0.000% * 0.3179% (0.71 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 45 24.70 +/- 4.59 0.000% * 0.2955% (0.66 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 GLU- 45 25.38 +/- 4.64 0.000% * 0.3034% (0.67 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 GLU- 45 22.06 +/- 0.69 0.000% * 0.0861% (0.19 0.02 0.02) = 0.000% HB3 SER 77 - HB3 GLU- 54 22.88 +/- 1.56 0.000% * 0.0827% (0.18 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 54 23.88 +/- 3.34 0.000% * 0.0827% (0.18 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 GLU- 45 23.16 +/- 0.69 0.000% * 0.0884% (0.20 0.02 0.02) = 0.000% T HD2 PRO 116 - HB2 GLU- 45 24.29 +/- 3.80 0.000% * 0.0597% (0.13 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 GLU- 45 24.75 +/- 3.93 0.000% * 0.0612% (0.14 0.02 0.02) = 0.000% HB2 SER 85 - HB3 GLU- 54 27.47 +/- 2.21 0.000% * 0.0863% (0.19 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 GLU- 54 28.42 +/- 3.89 0.000% * 0.0789% (0.18 0.02 0.02) = 0.000% HB3 SER 88 - HB3 GLU- 54 30.32 +/- 2.17 0.000% * 0.0896% (0.20 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 GLU- 54 25.50 +/- 3.96 0.000% * 0.0159% (0.04 0.02 0.02) = 0.000% T HD3 PRO 35 - HB3 GLU- 54 25.59 +/- 1.15 0.000% * 0.0204% (0.05 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 GLU- 54 30.13 +/- 1.07 0.000% * 0.0230% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3561 (4.24, 2.24, 29.25 ppm): 22 chemical-shift based assignments, quality = 0.234, support = 1.64, residual support = 4.47: HA SER 49 - HB2 GLU- 50 5.45 +/- 0.12 27.823% * 68.6610% (0.42 2.94 8.00) = 55.919% kept HB3 SER 49 - HB2 GLU- 50 4.74 +/- 0.22 62.920% * 23.8853% (0.21 2.00 8.00) = 43.991% HA ALA 42 - HB2 GLU- 50 8.03 +/- 0.72 3.075% * 0.5149% (0.46 0.02 0.02) = 0.046% HA GLU- 56 - HB2 GLU- 50 9.37 +/- 1.67 1.693% * 0.4670% (0.42 0.02 0.02) = 0.023% HA PRO 52 - HB2 GLU- 50 8.10 +/- 0.12 2.539% * 0.0870% (0.08 0.02 0.02) = 0.006% HA PRO 59 - HB2 GLU- 50 11.93 +/- 0.69 0.272% * 0.6374% (0.57 0.02 0.02) = 0.005% HA GLU- 54 - HB2 GLU- 50 12.69 +/- 0.61 0.182% * 0.6083% (0.55 0.02 0.02) = 0.003% HD3 PRO 59 - HB2 GLU- 50 9.70 +/- 1.20 1.069% * 0.0870% (0.08 0.02 0.02) = 0.003% HA GLU- 18 - HB2 GLU- 50 15.08 +/- 0.48 0.063% * 0.4417% (0.40 0.02 0.02) = 0.001% HA VAL 65 - HB2 GLU- 50 12.26 +/- 0.83 0.228% * 0.1126% (0.10 0.02 0.02) = 0.001% HA GLU- 64 - HB2 GLU- 50 14.76 +/- 0.61 0.070% * 0.2644% (0.24 0.02 0.02) = 0.001% HA GLU- 75 - HB2 GLU- 50 18.21 +/- 0.83 0.021% * 0.2883% (0.26 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 50 21.41 +/- 1.47 0.009% * 0.5149% (0.46 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 50 25.45 +/- 1.63 0.003% * 0.6083% (0.55 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 50 25.47 +/- 1.32 0.003% * 0.5578% (0.50 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 50 26.21 +/- 2.49 0.003% * 0.4914% (0.44 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 50 26.43 +/- 1.06 0.002% * 0.6083% (0.55 0.02 0.02) = 0.000% HA GLU- 12 - HB2 GLU- 50 22.05 +/- 1.53 0.007% * 0.1604% (0.14 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 50 26.62 +/- 1.18 0.002% * 0.4914% (0.44 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 50 25.67 +/- 2.05 0.003% * 0.3383% (0.30 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 50 21.58 +/- 1.10 0.008% * 0.0870% (0.08 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 50 23.41 +/- 1.00 0.005% * 0.0870% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3562 (3.86, 2.24, 29.25 ppm): 10 chemical-shift based assignments, quality = 0.532, support = 1.6, residual support = 2.71: HA GLU- 45 - HB2 GLU- 50 4.71 +/- 0.15 99.696% * 91.6667% (0.53 1.60 2.71) = 99.997% kept HB3 SER 27 - HB2 GLU- 50 14.90 +/- 1.38 0.124% * 1.1734% (0.55 0.02 0.02) = 0.002% HD3 PRO 35 - HB2 GLU- 50 14.93 +/- 0.84 0.105% * 0.7023% (0.33 0.02 0.02) = 0.001% HB3 SER 77 - HB2 GLU- 50 18.70 +/- 1.56 0.029% * 1.2377% (0.57 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 50 22.31 +/- 1.52 0.010% * 1.2295% (0.57 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 50 24.83 +/- 3.48 0.007% * 1.2377% (0.57 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 50 24.40 +/- 2.30 0.007% * 1.2159% (0.56 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 50 21.45 +/- 1.77 0.012% * 0.5100% (0.24 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 GLU- 50 25.90 +/- 4.02 0.005% * 0.6038% (0.28 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 50 27.10 +/- 4.57 0.004% * 0.4231% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.65, residual support = 25.1: HN THR 39 - HB THR 38 4.41 +/- 0.19 93.662% * 98.6539% (0.63 3.65 25.11) = 99.963% kept HN VAL 80 - HB THR 38 7.18 +/- 0.60 5.941% * 0.5609% (0.65 0.02 2.80) = 0.036% HN LYS+ 20 - HB THR 38 11.19 +/- 0.79 0.391% * 0.1612% (0.19 0.02 0.02) = 0.001% HN VAL 73 - HB THR 38 22.22 +/- 1.03 0.006% * 0.6240% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3564 (0.69, 3.92, 69.47 ppm): 9 chemical-shift based assignments, quality = 0.695, support = 2.38, residual support = 26.1: O T QG2 THR 96 - HB THR 96 2.16 +/- 0.01 99.694% * 93.7584% (0.70 2.38 26.10) = 99.997% kept T QG2 VAL 94 - HB THR 96 6.25 +/- 1.00 0.249% * 0.8944% (0.79 0.02 0.02) = 0.002% QG2 ILE 68 - HB THR 96 8.69 +/- 0.51 0.025% * 0.8944% (0.79 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 96 9.51 +/- 0.28 0.014% * 0.9518% (0.84 0.02 0.02) = 0.000% HG12 ILE 19 - HB THR 96 9.53 +/- 0.54 0.015% * 0.8613% (0.76 0.02 0.02) = 0.000% QG2 ILE 101 - HB THR 96 14.96 +/- 0.57 0.001% * 0.9930% (0.88 0.02 0.02) = 0.000% HG LEU 74 - HB THR 96 13.78 +/- 1.33 0.002% * 0.2867% (0.25 0.02 0.02) = 0.000% QG2 ILE 48 - HB THR 96 17.76 +/- 0.72 0.000% * 1.0083% (0.89 0.02 0.02) = 0.000% QG1 VAL 62 - HB THR 96 18.81 +/- 1.59 0.000% * 0.3517% (0.31 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 3565 (2.73, 1.38, 29.95 ppm): 4 chemical-shift based assignments, quality = 0.652, support = 3.89, residual support = 47.8: O HE3 LYS+ 20 - HD3 LYS+ 20 2.94 +/- 0.18 99.534% * 98.1217% (0.65 3.90 47.76) = 99.997% kept HB3 PHE 21 - HD3 LYS+ 20 7.30 +/- 0.31 0.463% * 0.5912% (0.76 0.02 25.48) = 0.003% HA1 GLY 58 - HD3 LYS+ 20 16.92 +/- 0.87 0.003% * 0.6278% (0.81 0.02 0.02) = 0.000% HB3 ASP- 115 - HD3 LYS+ 20 30.76 +/- 2.34 0.000% * 0.6593% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3567 (2.74, 1.41, 29.99 ppm): 8 chemical-shift based assignments, quality = 0.795, support = 3.89, residual support = 47.8: O HE3 LYS+ 20 - HD3 LYS+ 20 2.94 +/- 0.18 98.655% * 98.5088% (0.79 3.90 47.76) = 99.998% kept HB3 PHE 21 - HD3 LYS+ 20 7.30 +/- 0.31 0.459% * 0.2098% (0.33 0.02 25.48) = 0.001% T HB3 ASP- 115 - HD3 LYS+ 113 8.07 +/- 2.02 0.881% * 0.1025% (0.16 0.02 0.02) = 0.001% HA1 GLY 58 - HD3 LYS+ 20 16.92 +/- 0.87 0.003% * 0.4790% (0.75 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 113 20.60 +/- 2.90 0.001% * 0.1401% (0.22 0.02 0.02) = 0.000% HB3 PHE 21 - HD3 LYS+ 113 21.98 +/- 2.17 0.001% * 0.0614% (0.10 0.02 0.02) = 0.000% HB3 ASP- 115 - HD3 LYS+ 20 30.76 +/- 2.34 0.000% * 0.3506% (0.55 0.02 0.02) = 0.000% T HE3 LYS+ 20 - HD3 LYS+ 113 26.75 +/- 2.10 0.000% * 0.1479% (0.23 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): 4 chemical-shift based assignments, quality = 0.185, support = 0.0198, residual support = 0.0198: HE1 TRP 51 - HB3 LYS+ 55 9.19 +/- 0.61 96.765% * 46.9605% (0.19 0.02 0.02) = 99.068% kept HE1 TRP 51 - HB2 GLU- 75 17.48 +/- 1.44 2.472% * 12.0771% (0.05 0.02 0.02) = 0.651% HE1 TRP 51 - HB2 PRO 116 23.85 +/- 4.33 0.630% * 14.9634% (0.06 0.02 0.02) = 0.206% HE1 TRP 51 - HB VAL 13 28.06 +/- 0.85 0.133% * 25.9990% (0.10 0.02 0.02) = 0.076% Distance limit 5.50 A violated in 20 structures by 3.69 A, eliminated. Peak unassigned. 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 13.34 +/- 1.62 97.682% * 64.7972% (0.10 0.02 0.02) = 98.727% kept HE1 TRP 51 - HB2 LYS+ 117 26.57 +/- 3.57 2.318% * 35.2028% (0.05 0.02 0.02) = 1.273% Distance limit 5.50 A violated in 20 structures by 7.84 A, eliminated. Peak unassigned. Peak 3570 (7.41, 1.79, 32.50 ppm): 2 chemical-shift based assignments, quality = 0.499, support = 3.84, residual support = 21.3: HN GLU- 64 - HB3 LYS+ 63 3.38 +/- 0.56 86.407% * 99.4453% (0.50 3.84 21.35) = 99.912% kept HN THR 61 - HB3 LYS+ 63 4.71 +/- 0.42 13.593% * 0.5547% (0.54 0.02 6.93) = 0.088% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 3571 (7.92, 2.28, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3572 (8.24, 1.83, 32.48 ppm): 36 chemical-shift based assignments, quality = 0.0385, support = 1.94, residual support = 7.27: O HN VAL 105 - HB2 PRO 104 4.12 +/- 0.60 82.587% * 10.4215% (0.06 3.19 11.96) = 60.766% kept HN GLY 58 - HB2 PRO 59 6.51 +/- 0.40 6.858% * 80.7551% (0.89 1.76 4.60) = 39.099% HN THR 106 - HB2 PRO 104 6.30 +/- 0.38 7.289% * 0.0837% (0.08 0.02 0.02) = 0.043% HN SER 49 - HB2 PRO 59 9.64 +/- 0.56 0.627% * 0.8708% (0.84 0.02 0.02) = 0.039% HN VAL 105 - HB2 PRO 59 9.30 +/- 1.37 1.067% * 0.3785% (0.37 0.02 0.02) = 0.029% HN LEU 67 - HB2 PRO 59 13.95 +/- 1.87 0.081% * 0.9125% (0.88 0.02 0.02) = 0.005% HN THR 106 - HB2 PRO 59 13.15 +/- 1.68 0.118% * 0.4843% (0.47 0.02 0.02) = 0.004% HN ASP- 115 - HB3 LYS+ 63 14.39 +/- 3.86 0.460% * 0.1098% (0.11 0.02 0.02) = 0.004% HN SER 49 - HB3 LYS+ 63 11.62 +/- 0.63 0.199% * 0.2316% (0.22 0.02 0.02) = 0.003% HN GLY 58 - HB3 LYS+ 63 12.61 +/- 0.95 0.130% * 0.2443% (0.24 0.02 0.02) = 0.002% HN LEU 67 - HB3 LYS+ 63 13.11 +/- 0.50 0.097% * 0.2427% (0.24 0.02 0.02) = 0.002% HN GLY 58 - HB2 PRO 104 13.96 +/- 1.88 0.102% * 0.1587% (0.15 0.02 0.02) = 0.001% HN GLU- 45 - HB2 PRO 59 14.13 +/- 0.90 0.065% * 0.2050% (0.20 0.02 0.02) = 0.001% HN ASP- 115 - HB2 PRO 59 19.14 +/- 3.50 0.025% * 0.4127% (0.40 0.02 0.02) = 0.001% HN GLU- 45 - HB3 LYS+ 63 11.86 +/- 0.58 0.181% * 0.0545% (0.05 0.02 0.02) = 0.001% HN VAL 105 - HB3 LYS+ 63 16.22 +/- 2.25 0.036% * 0.1006% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 63 19.08 +/- 1.28 0.011% * 0.2427% (0.24 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PRO 59 24.35 +/- 1.60 0.002% * 0.9125% (0.88 0.02 0.02) = 0.000% HN SER 49 - HB2 PRO 104 18.50 +/- 1.40 0.014% * 0.1505% (0.15 0.02 0.02) = 0.000% HN THR 106 - HB3 LYS+ 63 18.98 +/- 3.47 0.014% * 0.1288% (0.12 0.02 0.02) = 0.000% HN ASP- 115 - HB2 PRO 104 19.81 +/- 4.35 0.018% * 0.0713% (0.07 0.02 0.02) = 0.000% HN LEU 67 - HB2 PRO 104 19.79 +/- 2.17 0.008% * 0.1577% (0.15 0.02 0.02) = 0.000% HN VAL 94 - HB2 PRO 59 24.43 +/- 1.77 0.003% * 0.4127% (0.40 0.02 0.02) = 0.000% HN GLU- 12 - HB2 PRO 59 33.40 +/- 1.71 0.000% * 0.8708% (0.84 0.02 0.02) = 0.000% HN GLU- 45 - HB2 PRO 104 22.92 +/- 1.69 0.004% * 0.0354% (0.03 0.02 0.02) = 0.000% HN GLN 16 - HB2 PRO 59 30.00 +/- 1.51 0.001% * 0.1822% (0.18 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 63 27.68 +/- 1.02 0.001% * 0.1098% (0.11 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LYS+ 63 32.94 +/- 1.97 0.000% * 0.2316% (0.22 0.02 0.02) = 0.000% HN ALA 11 - HB2 PRO 59 34.04 +/- 1.39 0.000% * 0.2560% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PRO 104 31.48 +/- 2.37 0.000% * 0.1577% (0.15 0.02 0.02) = 0.000% HN VAL 94 - HB2 PRO 104 32.90 +/- 0.65 0.000% * 0.0713% (0.07 0.02 0.02) = 0.000% HN GLN 16 - HB3 LYS+ 63 31.03 +/- 1.00 0.001% * 0.0484% (0.05 0.02 0.02) = 0.000% HN ALA 11 - HB3 LYS+ 63 33.80 +/- 1.45 0.000% * 0.0681% (0.07 0.02 0.02) = 0.000% HN GLU- 12 - HB2 PRO 104 42.35 +/- 1.19 0.000% * 0.1505% (0.15 0.02 0.02) = 0.000% HN GLN 16 - HB2 PRO 104 38.91 +/- 0.82 0.000% * 0.0315% (0.03 0.02 0.02) = 0.000% HN ALA 11 - HB2 PRO 104 42.89 +/- 1.13 0.000% * 0.0442% (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): 15 chemical-shift based assignments, quality = 0.476, support = 0.0168, residual support = 0.0168: HN ARG+ 53 - HB2 PRO 59 9.17 +/- 1.01 76.028% * 11.4777% (0.57 0.02 0.02) = 83.868% kept HN GLU- 75 - HB3 LYS+ 63 14.38 +/- 0.50 5.487% * 10.1679% (0.50 0.02 0.02) = 5.362% HN GLU- 75 - HB2 PRO 59 16.18 +/- 2.16 3.425% * 11.8667% (0.59 0.02 0.02) = 3.906% HN ARG+ 53 - HB3 LYS+ 63 16.73 +/- 1.01 2.496% * 9.8346% (0.49 0.02 0.02) = 2.359% HN CYS 123 - HB3 LYS+ 63 19.75 +/- 2.74 1.845% * 10.1679% (0.50 0.02 0.02) = 1.803% HN LEU 74 - HB2 PRO 59 16.68 +/- 2.36 2.878% * 2.9459% (0.15 0.02 0.02) = 0.815% HN CYS 123 - HB2 PRO 59 22.00 +/- 2.85 0.652% * 11.8667% (0.59 0.02 0.02) = 0.744% HN LEU 74 - HB3 LYS+ 63 16.39 +/- 0.46 2.506% * 2.5241% (0.12 0.02 0.02) = 0.608% HN ARG+ 53 - HB2 PRO 104 17.49 +/- 1.29 1.778% * 1.0355% (0.05 0.02 0.02) = 0.177% HN CYS 123 - HB2 PRO 104 23.84 +/- 4.19 0.989% * 1.0706% (0.05 0.02 0.02) = 0.102% HN GLU- 75 - HB2 PRO 104 20.98 +/- 2.67 0.908% * 1.0706% (0.05 0.02 0.02) = 0.093% HN HIS+ 14 - HB2 PRO 59 30.44 +/- 1.29 0.059% * 13.2025% (0.65 0.02 0.02) = 0.075% HN HIS+ 14 - HB3 LYS+ 63 30.70 +/- 1.13 0.059% * 11.3124% (0.56 0.02 0.02) = 0.064% HN LEU 74 - HB2 PRO 104 21.14 +/- 2.62 0.878% * 0.2658% (0.01 0.02 0.02) = 0.022% HN HIS+ 14 - HB2 PRO 104 39.57 +/- 1.03 0.012% * 1.1911% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 3.67 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): 20 chemical-shift based assignments, quality = 0.12, support = 0.0142, residual support = 1.43: HA GLN 16 - HB VAL 13 6.00 +/- 0.99 52.748% * 3.6324% (0.17 0.02 2.01) = 71.011% kept HA LYS+ 120 - HB2 GLU- 75 6.77 +/- 1.58 37.741% * 1.5615% (0.07 0.02 0.02) = 21.841% HA LYS+ 120 - HB2 PRO 116 11.01 +/- 2.45 5.783% * 1.3770% (0.06 0.02 0.02) = 2.951% HA TYR 83 - HB2 GLU- 75 10.83 +/- 0.58 1.716% * 3.0959% (0.14 0.02 0.02) = 1.968% HA ASN 89 - HB VAL 13 14.03 +/- 1.16 0.339% * 12.9488% (0.60 0.02 0.02) = 1.628% HA VAL 99 - HB2 GLU- 75 11.48 +/- 1.07 1.393% * 0.5618% (0.03 0.02 0.02) = 0.290% HA TYR 83 - HB2 PRO 116 19.36 +/- 4.24 0.101% * 2.7302% (0.13 0.02 0.02) = 0.102% HA VAL 99 - HB3 LYS+ 55 17.74 +/- 0.71 0.082% * 2.7018% (0.13 0.02 0.02) = 0.083% HA TYR 83 - HB VAL 13 25.83 +/- 1.64 0.008% * 12.6080% (0.58 0.02 0.02) = 0.038% HA ASN 89 - HB2 GLU- 75 22.81 +/- 1.99 0.018% * 3.1796% (0.15 0.02 0.02) = 0.022% HA TYR 83 - HB3 LYS+ 55 30.10 +/- 0.57 0.003% * 14.8884% (0.69 0.02 0.02) = 0.019% HA ASN 89 - HB3 LYS+ 55 31.88 +/- 2.01 0.002% * 15.2908% (0.71 0.02 0.02) = 0.013% HA LYS+ 120 - HB3 LYS+ 55 31.19 +/- 1.27 0.003% * 7.5093% (0.35 0.02 0.02) = 0.008% HA VAL 99 - HB2 PRO 116 21.20 +/- 3.45 0.042% * 0.4955% (0.02 0.02 0.02) = 0.008% HA VAL 99 - HB VAL 13 26.40 +/- 0.89 0.007% * 2.2880% (0.11 0.02 0.02) = 0.006% HA GLN 16 - HB3 LYS+ 55 31.47 +/- 0.94 0.003% * 4.2894% (0.20 0.02 0.02) = 0.004% HA ASN 89 - HB2 PRO 116 31.63 +/- 4.28 0.003% * 2.8040% (0.13 0.02 0.02) = 0.004% HA LYS+ 120 - HB VAL 13 36.44 +/- 2.65 0.001% * 6.3591% (0.29 0.02 0.02) = 0.003% HA GLN 16 - HB2 GLU- 75 28.75 +/- 0.95 0.005% * 0.8919% (0.04 0.02 0.02) = 0.002% HA GLN 16 - HB2 PRO 116 37.39 +/- 4.25 0.001% * 0.7866% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 0.73 A, eliminated. Peak unassigned. Peak 3576 (3.85, 1.95, 32.81 ppm): 44 chemical-shift based assignments, quality = 0.0292, support = 2.43, residual support = 19.4: O HD2 PRO 116 - HB2 PRO 116 4.03 +/- 0.13 55.162% * 26.5525% (0.03 2.49 19.84) = 97.748% kept HA LYS+ 117 - HB2 PRO 116 4.47 +/- 0.32 32.015% * 0.7401% (0.10 0.02 0.02) = 1.581% HB3 SER 77 - HB2 PRO 116 12.28 +/- 5.19 3.098% * 0.9346% (0.13 0.02 0.02) = 0.193% HA2 GLY 114 - HB2 GLU- 75 8.20 +/- 1.73 2.009% * 0.9981% (0.14 0.02 0.02) = 0.134% HB3 SER 77 - HB2 GLU- 75 7.36 +/- 0.56 1.667% * 0.9981% (0.14 0.02 0.02) = 0.111% HA2 GLY 92 - HB VAL 13 7.49 +/- 1.20 2.185% * 0.7333% (0.10 0.02 0.02) = 0.107% HD2 PRO 116 - HB2 GLU- 75 11.31 +/- 2.60 2.908% * 0.2277% (0.03 0.02 0.02) = 0.044% HA2 GLY 114 - HB2 PRO 116 8.79 +/- 0.60 0.539% * 0.9346% (0.13 0.02 0.02) = 0.034% HB3 SER 27 - HB3 LYS+ 55 13.13 +/- 1.96 0.100% * 3.4477% (0.48 0.02 0.02) = 0.023% HA LYS+ 117 - HB2 GLU- 75 12.50 +/- 2.54 0.156% * 0.7903% (0.11 0.02 0.02) = 0.008% HD3 PRO 35 - HB VAL 13 13.00 +/- 1.21 0.068% * 1.0441% (0.15 0.02 0.02) = 0.005% HB3 SER 88 - HB VAL 13 16.20 +/- 1.38 0.015% * 3.8652% (0.54 0.02 0.02) = 0.004% HA GLU- 45 - HB3 LYS+ 55 16.11 +/- 0.66 0.014% * 3.2325% (0.45 0.02 0.02) = 0.003% HB2 SER 85 - HB VAL 13 19.87 +/- 2.31 0.005% * 3.7552% (0.53 0.02 0.02) = 0.001% HB2 SER 85 - HB2 GLU- 75 17.37 +/- 0.80 0.009% * 1.0319% (0.14 0.02 0.02) = 0.001% HA GLU- 45 - HB2 GLU- 75 16.71 +/- 1.40 0.013% * 0.6979% (0.10 0.02 0.02) = 0.001% HB3 SER 27 - HB VAL 13 24.04 +/- 1.19 0.001% * 2.7087% (0.38 0.02 0.02) = 0.000% HA GLU- 45 - HB2 PRO 116 21.91 +/- 4.92 0.005% * 0.6535% (0.09 0.02 0.02) = 0.000% HD2 PRO 86 - HB VAL 13 19.93 +/- 2.01 0.005% * 0.6461% (0.09 0.02 0.02) = 0.000% HB3 SER 77 - HB3 LYS+ 55 26.81 +/- 1.44 0.001% * 4.6230% (0.65 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 LYS+ 55 28.28 +/- 3.55 0.001% * 4.6230% (0.65 0.02 0.02) = 0.000% HA GLU- 45 - HB VAL 13 24.80 +/- 1.10 0.001% * 2.5396% (0.36 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 75 22.73 +/- 1.58 0.002% * 1.0621% (0.15 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 75 17.02 +/- 1.38 0.011% * 0.1775% (0.02 0.02 0.02) = 0.000% HB2 SER 85 - HB3 LYS+ 55 30.67 +/- 1.76 0.000% * 4.7797% (0.67 0.02 0.02) = 0.000% HB3 SER 88 - HB3 LYS+ 55 32.97 +/- 2.07 0.000% * 4.9198% (0.69 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 LYS+ 55 32.59 +/- 3.96 0.000% * 3.6609% (0.51 0.02 0.02) = 0.000% HB3 SER 77 - HB VAL 13 31.36 +/- 1.44 0.000% * 3.6320% (0.51 0.02 0.02) = 0.000% HB2 SER 85 - HB2 PRO 116 26.62 +/- 4.11 0.001% * 0.9663% (0.14 0.02 0.02) = 0.000% HD3 PRO 35 - HB3 LYS+ 55 26.98 +/- 1.09 0.001% * 1.3289% (0.19 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 75 25.28 +/- 1.52 0.001% * 0.7443% (0.10 0.02 0.02) = 0.000% HD2 PRO 116 - HB3 LYS+ 55 29.79 +/- 4.18 0.001% * 1.0547% (0.15 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 GLU- 75 24.29 +/- 1.27 0.001% * 0.2869% (0.04 0.02 0.02) = 0.000% HD2 PRO 86 - HB3 LYS+ 55 29.32 +/- 2.60 0.000% * 0.8223% (0.12 0.02 0.02) = 0.000% HB3 SER 88 - HB2 PRO 116 31.80 +/- 3.99 0.000% * 0.9946% (0.14 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 LYS+ 55 31.39 +/- 1.10 0.000% * 0.9334% (0.13 0.02 0.02) = 0.000% HA2 GLY 114 - HB VAL 13 40.23 +/- 2.71 0.000% * 3.6320% (0.51 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 PRO 116 26.52 +/- 3.96 0.001% * 0.1662% (0.02 0.02 0.02) = 0.000% HA LYS+ 117 - HB VAL 13 41.32 +/- 4.01 0.000% * 2.8762% (0.40 0.02 0.02) = 0.000% HB3 SER 27 - HB2 PRO 116 33.66 +/- 4.10 0.000% * 0.6970% (0.10 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 PRO 116 30.80 +/- 4.93 0.000% * 0.2687% (0.04 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 GLU- 75 29.64 +/- 0.90 0.000% * 0.2015% (0.03 0.02 0.02) = 0.000% HD2 PRO 116 - HB VAL 13 41.95 +/- 3.02 0.000% * 0.8286% (0.12 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 PRO 116 38.76 +/- 4.10 0.000% * 0.1887% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3577 (8.27, 2.26, 32.16 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 ASP- 115 - HB3 PRO 112 8.14 +/- 1.63 42.864% * 4.4717% (0.26 0.02 0.02) = 38.124% HN ASN 89 - HB VAL 80 11.06 +/- 1.76 10.484% * 14.0638% (0.81 0.02 0.02) = 29.328% HN ASN 89 - HB2 PRO 86 8.34 +/- 2.13 36.852% * 3.7114% (0.21 0.02 0.02) = 27.204% HN ALA 91 - HB VAL 80 14.42 +/- 1.51 1.859% * 3.9452% (0.23 0.02 0.02) = 1.458% HN GLN 16 - HB VAL 80 16.86 +/- 1.23 0.602% * 10.8439% (0.63 0.02 0.02) = 1.297% HN ALA 91 - HB2 PRO 86 11.30 +/- 1.86 5.499% * 1.0411% (0.06 0.02 0.02) = 1.139% HN THR 106 - HB3 PRO 112 18.57 +/- 2.09 0.535% * 3.7434% (0.22 0.02 0.02) = 0.398% HN GLN 16 - HB2 PRO 86 16.04 +/- 2.07 0.646% * 2.8617% (0.17 0.02 0.02) = 0.368% HN ASP- 28 - HB VAL 80 22.67 +/- 1.39 0.085% * 10.3036% (0.60 0.02 0.02) = 0.174% HN ASP- 28 - HB2 PRO 86 19.63 +/- 2.03 0.271% * 2.7191% (0.16 0.02 0.02) = 0.146% HN ASP- 115 - HB VAL 80 22.13 +/- 2.66 0.115% * 6.3615% (0.37 0.02 0.02) = 0.146% HN ASN 89 - HB3 PRO 112 24.30 +/- 1.37 0.057% * 9.8858% (0.57 0.02 0.02) = 0.112% HN ASP- 28 - HB3 PRO 112 26.99 +/- 0.95 0.030% * 7.2427% (0.42 0.02 0.02) = 0.044% HN GLN 16 - HB3 PRO 112 32.20 +/- 0.96 0.011% * 7.6225% (0.44 0.02 0.02) = 0.016% HN THR 106 - HB VAL 80 31.16 +/- 1.97 0.014% * 5.3254% (0.31 0.02 0.02) = 0.015% HN ASP- 115 - HB2 PRO 86 26.02 +/- 2.21 0.037% * 1.6788% (0.10 0.02 0.02) = 0.013% HN ALA 91 - HB3 PRO 112 28.55 +/- 0.98 0.022% * 2.7732% (0.16 0.02 0.02) = 0.012% HN THR 106 - HB2 PRO 86 31.01 +/- 3.10 0.017% * 1.4054% (0.08 0.02 0.02) = 0.005% Peak unassigned. Peak 3578 (0.72, 2.35, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3579 (0.91, 2.35, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3580 (2.07, 2.06, 32.18 ppm): 2 diagonal assignments: HB3 GLU- 75 - HB3 GLU- 75 (0.47) kept HB VAL 62 - HB VAL 62 (0.27) Peak 3581 (0.96, 2.06, 32.18 ppm): 16 chemical-shift based assignments, quality = 0.164, support = 2.86, residual support = 39.7: O QG2 VAL 62 - HB VAL 62 2.13 +/- 0.01 98.994% * 89.0867% (0.16 2.86 39.73) = 99.985% kept QG2 VAL 73 - HB3 GLU- 75 4.70 +/- 0.44 0.983% * 1.3208% (0.35 0.02 0.02) = 0.015% QG2 VAL 99 - HB3 GLU- 75 10.47 +/- 0.73 0.008% * 1.9058% (0.50 0.02 0.02) = 0.000% QG2 VAL 99 - HB VAL 62 12.08 +/- 1.20 0.004% * 1.0911% (0.29 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 GLU- 75 12.36 +/- 0.72 0.003% * 1.0886% (0.29 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 62 12.97 +/- 0.91 0.002% * 0.7994% (0.21 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 GLU- 75 16.07 +/- 0.64 0.001% * 1.3963% (0.37 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 GLU- 75 14.19 +/- 1.25 0.001% * 0.4795% (0.13 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 GLU- 75 13.65 +/- 1.00 0.002% * 0.3368% (0.09 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 GLU- 75 14.92 +/- 1.91 0.001% * 0.3805% (0.10 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 62 15.83 +/- 0.73 0.001% * 0.7562% (0.20 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 GLU- 75 17.40 +/- 0.74 0.000% * 0.4281% (0.11 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 62 16.27 +/- 0.97 0.001% * 0.2451% (0.06 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 62 18.04 +/- 1.60 0.000% * 0.2745% (0.07 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 62 18.59 +/- 2.22 0.000% * 0.2179% (0.06 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB VAL 62 20.81 +/- 1.40 0.000% * 0.1928% (0.05 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3582 (0.75, 2.06, 32.18 ppm): 12 chemical-shift based assignments, quality = 0.21, support = 0.265, residual support = 0.19: HG3 LYS+ 66 - HB3 GLU- 75 4.46 +/- 0.94 40.226% * 46.4613% (0.41 0.51 0.37) = 51.866% kept QD1 ILE 68 - HB3 GLU- 75 4.36 +/- 0.07 37.893% * 45.3914% (0.23 0.89 0.95) = 47.733% QG2 ILE 48 - HB VAL 62 5.34 +/- 0.76 15.077% * 0.5805% (0.13 0.02 16.15) = 0.243% HG3 LYS+ 44 - HB VAL 62 7.57 +/- 1.22 3.378% * 1.0401% (0.23 0.02 0.02) = 0.098% QG1 VAL 40 - HB VAL 62 8.03 +/- 1.63 2.599% * 0.5340% (0.12 0.02 0.02) = 0.039% QG1 VAL 40 - HB3 GLU- 75 9.75 +/- 1.17 0.382% * 0.9328% (0.21 0.02 0.02) = 0.010% HG3 LYS+ 44 - HB3 GLU- 75 11.66 +/- 1.04 0.110% * 1.8168% (0.41 0.02 0.02) = 0.006% HG3 LYS+ 66 - HB VAL 62 11.41 +/- 1.26 0.136% * 1.0401% (0.23 0.02 0.02) = 0.004% QG2 ILE 48 - HB3 GLU- 75 13.88 +/- 1.35 0.042% * 1.0139% (0.23 0.02 0.02) = 0.001% QG2 ILE 101 - HB3 GLU- 75 12.63 +/- 0.68 0.070% * 0.3858% (0.09 0.02 0.02) = 0.001% QD1 ILE 68 - HB VAL 62 13.32 +/- 0.75 0.044% * 0.5824% (0.13 0.02 0.02) = 0.001% QG2 ILE 101 - HB VAL 62 13.56 +/- 0.76 0.043% * 0.2209% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.05 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3583 (1.19, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3584 (0.72, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3585 (0.55, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3586 (0.55, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3587 (0.36, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3588 (0.36, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3589 (1.19, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3590 (1.63, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3591 (1.63, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3592 (1.44, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3593 (4.27, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3594 (1.46, 1.61, 31.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3595 (4.29, 1.61, 31.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3596 (4.59, 1.71, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3597 (1.45, 1.70, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3598 (3.61, 2.18, 32.19 ppm): 6 chemical-shift based assignments, quality = 0.267, support = 4.65, residual support = 47.3: O HD2 PRO 104 - HB3 PRO 104 3.99 +/- 0.15 29.272% * 98.5740% (0.27 4.67 47.50) = 99.540% kept T HD2 PRO 112 - HB3 GLU- 75 3.36 +/- 0.52 70.660% * 0.1880% (0.12 0.02 5.24) = 0.458% HD2 PRO 112 - HB3 PRO 104 16.33 +/- 2.96 0.047% * 0.8600% (0.55 0.02 0.02) = 0.001% T HD2 PRO 104 - HB3 GLU- 75 17.53 +/- 2.83 0.020% * 0.0923% (0.06 0.02 0.02) = 0.000% HD2 PRO 31 - HB3 PRO 104 27.68 +/- 0.69 0.000% * 0.2344% (0.15 0.02 0.02) = 0.000% T HD2 PRO 31 - HB3 GLU- 75 23.05 +/- 0.62 0.001% * 0.0512% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3599 (3.76, 1.85, 32.26 ppm): 4 chemical-shift based assignments, quality = 0.501, support = 4.07, residual support = 47.5: O HD3 PRO 104 - HB2 PRO 104 4.10 +/- 0.08 91.864% * 99.5829% (0.50 4.07 47.50) = 99.989% kept HD3 PRO 104 - HB2 PRO 59 7.00 +/- 1.52 8.112% * 0.1187% (0.12 0.02 0.02) = 0.011% HA LEU 43 - HB2 PRO 59 16.60 +/- 1.14 0.023% * 0.0583% (0.06 0.02 0.02) = 0.000% HA LEU 43 - HB2 PRO 104 25.60 +/- 1.48 0.002% * 0.2401% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3600 (7.34, 7.37, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3601 (7.34, 7.31, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3602 (2.58, 2.58, 32.91 ppm): 4 chemical-shift based assignments, quality = 0.0236, support = 0.02, residual support = 1.55: T HB2 PHE 34 - HB3 PRO 35 6.06 +/- 0.47 99.957% * 10.9208% (0.02 0.02 1.56) = 99.860% kept T HA1 GLY 58 - HB3 PRO 35 25.60 +/- 1.47 0.020% * 61.1673% (0.13 0.02 0.02) = 0.112% HG2 PRO 112 - HB3 PRO 35 27.07 +/- 1.27 0.014% * 12.3629% (0.03 0.02 0.02) = 0.016% HG2 MET 118 - HB3 PRO 35 30.26 +/- 4.46 0.009% * 15.5490% (0.03 0.02 0.02) = 0.012% Distance limit 3.69 A violated in 20 structures by 2.37 A, eliminated. Peak unassigned. Peak 3603 (1.96, 2.58, 32.91 ppm): 11 chemical-shift based assignments, quality = 0.0825, support = 0.0122, residual support = 0.0122: HB VAL 13 - HB3 PRO 35 13.39 +/- 1.38 42.745% * 13.2343% (0.13 0.02 0.02) = 61.107% kept T HB2 GLU- 10 - HB3 PRO 35 13.85 +/- 2.55 40.707% * 4.5244% (0.05 0.02 0.02) = 19.895% HG3 PRO 31 - HB3 PRO 35 16.65 +/- 0.26 12.260% * 11.5053% (0.12 0.02 0.02) = 15.236% T HB2 GLU- 75 - HB3 PRO 35 25.34 +/- 1.45 1.169% * 8.5804% (0.09 0.02 0.02) = 1.084% HG3 PRO 116 - HB3 PRO 35 32.68 +/- 4.69 0.435% * 13.2637% (0.14 0.02 0.02) = 0.623% HB VAL 73 - HB3 PRO 35 27.56 +/- 1.41 0.671% * 8.0449% (0.08 0.02 0.02) = 0.583% HG2 PRO 112 - HB3 PRO 35 27.07 +/- 1.27 0.735% * 5.4651% (0.06 0.02 0.02) = 0.434% HB3 LYS+ 55 - HB3 PRO 35 30.39 +/- 1.02 0.344% * 11.0788% (0.11 0.02 0.02) = 0.411% T HB2 PRO 116 - HB3 PRO 35 31.54 +/- 5.14 0.637% * 4.5244% (0.05 0.02 0.02) = 0.311% T HB3 GLU- 109 - HB3 PRO 35 35.26 +/- 2.00 0.146% * 12.8004% (0.13 0.02 0.02) = 0.202% HG3 PRO 104 - HB3 PRO 35 35.24 +/- 2.26 0.151% * 6.9783% (0.07 0.02 0.02) = 0.114% Distance limit 4.27 A violated in 20 structures by 9.11 A, eliminated. Peak unassigned. Peak 3604 (2.36, 2.36, 31.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3605 (2.32, 2.32, 32.16 ppm): 3 diagonal assignments: HB3 PRO 86 - HB3 PRO 86 (0.83) kept HB2 PRO 86 - HB2 PRO 86 (0.11) HB3 PRO 116 - HB3 PRO 116 (0.08) Peak 3606 (1.96, 1.95, 32.25 ppm): 2 diagonal assignments: HB2 GLU- 75 - HB2 GLU- 75 (0.31) kept HB2 PRO 116 - HB2 PRO 116 (0.13) Peak 3607 (1.96, 2.32, 32.25 ppm): 33 chemical-shift based assignments, quality = 0.0866, support = 2.22, residual support = 15.7: O T HB2 PRO 116 - HB3 PRO 116 1.75 +/- 0.00 89.827% * 24.6654% (0.11 2.81 19.84) = 79.045% kept O HG3 PRO 116 - HB3 PRO 116 2.63 +/- 0.32 10.141% * 57.9194% (0.32 2.25 19.84) = 20.954% T HB2 GLU- 75 - HB3 PRO 116 11.30 +/- 3.42 0.027% * 0.3331% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 116 12.58 +/- 2.90 0.003% * 0.2121% (0.13 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 86 15.37 +/- 1.51 0.000% * 1.1327% (0.71 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 116 14.65 +/- 3.12 0.001% * 0.3123% (0.19 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 86 15.55 +/- 2.41 0.000% * 0.7920% (0.49 0.02 0.02) = 0.000% HG3 PRO 31 - HB2 PRO 86 14.56 +/- 1.59 0.000% * 0.5039% (0.31 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 116 16.73 +/- 2.71 0.000% * 0.4969% (0.31 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB3 PRO 86 17.22 +/- 1.59 0.000% * 0.8447% (0.53 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 86 16.69 +/- 1.88 0.000% * 0.5380% (0.34 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 116 21.26 +/- 4.78 0.000% * 0.2709% (0.17 0.02 0.02) = 0.000% HB VAL 73 - HB2 PRO 86 16.91 +/- 2.25 0.000% * 0.3523% (0.22 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 PRO 86 19.66 +/- 3.64 0.000% * 0.4454% (0.28 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 86 21.47 +/- 2.63 0.000% * 1.3029% (0.81 0.02 0.02) = 0.000% HB2 GLU- 10 - HB2 PRO 86 18.50 +/- 3.56 0.000% * 0.1981% (0.12 0.02 0.02) = 0.000% HB VAL 13 - HB2 PRO 86 20.30 +/- 2.48 0.000% * 0.5796% (0.36 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 86 23.84 +/- 3.87 0.000% * 1.2602% (0.79 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB2 PRO 86 18.59 +/- 1.50 0.000% * 0.3758% (0.23 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 86 18.10 +/- 1.75 0.000% * 0.2393% (0.15 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 PRO 86 27.59 +/- 3.79 0.000% * 1.3058% (0.81 0.02 0.02) = 0.000% HB3 GLU- 109 - HB2 PRO 86 24.98 +/- 3.79 0.000% * 0.5606% (0.35 0.02 0.02) = 0.000% T HB2 PRO 116 - HB3 PRO 86 27.00 +/- 3.95 0.000% * 0.4454% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 29.54 +/- 1.95 0.000% * 1.0907% (0.68 0.02 0.02) = 0.000% HG3 PRO 116 - HB2 PRO 86 28.97 +/- 3.76 0.000% * 0.5809% (0.36 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 86 29.59 +/- 3.06 0.000% * 0.6870% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 116 29.52 +/- 4.41 0.000% * 0.4300% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 PRO 86 29.73 +/- 2.09 0.000% * 0.4852% (0.30 0.02 0.02) = 0.000% T HB2 PRO 116 - HB2 PRO 86 28.36 +/- 3.91 0.000% * 0.1981% (0.12 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 116 32.27 +/- 3.54 0.000% * 0.4466% (0.28 0.02 0.02) = 0.000% HG3 PRO 104 - HB2 PRO 86 30.42 +/- 3.09 0.000% * 0.3056% (0.19 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 116 40.98 +/- 4.14 0.000% * 0.5137% (0.32 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 PRO 116 40.48 +/- 3.98 0.000% * 0.1756% (0.11 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3608 (2.36, 2.36, 34.32 ppm): 1 diagonal assignment: HB2 LYS+ 78 - HB2 LYS+ 78 (0.10) kept Peak 3609 (9.04, 2.40, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.669, support = 4.79, residual support = 35.1: HN THR 79 - HB2 LYS+ 78 2.85 +/- 0.75 99.999% * 99.6055% (0.67 4.79 35.11) = 100.000% kept HN GLY 30 - HB2 LYS+ 78 24.47 +/- 1.13 0.001% * 0.3945% (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 = 5.44, residual support = 29.7: O HN LYS+ 78 - HB2 LYS+ 78 2.87 +/- 0.32 99.856% * 99.1140% (0.63 5.44 29.74) = 100.000% kept HD22 ASN 119 - HB2 LYS+ 78 11.10 +/- 2.56 0.098% * 0.1013% (0.18 0.02 0.02) = 0.000% HN VAL 65 - HB2 LYS+ 78 10.89 +/- 1.54 0.045% * 0.1013% (0.18 0.02 0.02) = 0.000% HD21 ASN 15 - HB2 LYS+ 78 27.24 +/- 1.27 0.000% * 0.3983% (0.69 0.02 0.02) = 0.000% HN ASP- 25 - HB2 LYS+ 78 24.62 +/- 0.97 0.000% * 0.2138% (0.37 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 LYS+ 78 27.07 +/- 1.73 0.000% * 0.0712% (0.12 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 = 1.37, residual support = 5.12: T QE TYR 83 - HB2 LYS+ 78 4.01 +/- 0.45 100.000% *100.0000% (0.20 1.37 5.12) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3612 (4.56, 2.40, 34.10 ppm): 5 chemical-shift based assignments, quality = 0.514, support = 3.08, residual support = 29.7: O HA LYS+ 78 - HB2 LYS+ 78 2.85 +/- 0.14 99.993% * 97.9735% (0.51 3.08 29.74) = 100.000% kept HA LYS+ 72 - HB2 LYS+ 78 14.79 +/- 1.02 0.006% * 0.2184% (0.18 0.02 0.02) = 0.000% HA LEU 17 - HB2 LYS+ 78 19.69 +/- 1.20 0.001% * 0.6695% (0.54 0.02 0.02) = 0.000% HA ALA 103 - HB2 LYS+ 78 23.61 +/- 1.99 0.000% * 0.2704% (0.22 0.02 0.02) = 0.000% HA LYS+ 55 - HB2 LYS+ 78 28.88 +/- 1.02 0.000% * 0.8683% (0.70 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 = 2.01, residual support = 36.9: O HE22 GLN 102 - HG3 GLN 102 3.90 +/- 0.26 97.980% * 97.2318% (0.65 2.01 36.85) = 99.997% kept HZ2 TRP 51 - HG3 GLN 102 9.15 +/- 0.71 0.716% * 0.2339% (0.16 0.02 0.02) = 0.002% QE PHE 34 - HG3 GLN 16 11.37 +/- 1.70 0.354% * 0.1075% (0.07 0.02 0.02) = 0.000% QE PHE 34 - HG3 MET 97 9.83 +/- 0.57 0.416% * 0.0545% (0.04 0.02 0.02) = 0.000% HE22 GLN 102 - HG3 MET 97 13.36 +/- 1.35 0.068% * 0.2262% (0.15 0.02 0.02) = 0.000% HZ PHE 34 - HG3 GLN 16 13.67 +/- 2.05 0.116% * 0.1075% (0.07 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 MET 97 11.64 +/- 1.30 0.175% * 0.0545% (0.04 0.02 0.02) = 0.000% HZ PHE 34 - HG3 MET 97 11.62 +/- 0.75 0.158% * 0.0545% (0.04 0.02 0.02) = 0.000% QE PHE 34 - HG3 GLN 102 19.52 +/- 1.12 0.007% * 0.2339% (0.16 0.02 0.02) = 0.000% HE22 GLN 102 - HG3 MET 126 25.50 +/- 2.84 0.002% * 0.5272% (0.35 0.02 0.02) = 0.000% HZ PHE 34 - HG3 GLN 102 21.49 +/- 1.32 0.004% * 0.2339% (0.16 0.02 0.02) = 0.000% HE22 GLN 102 - HG3 GLN 16 30.69 +/- 1.74 0.000% * 0.4456% (0.30 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 GLN 16 26.06 +/- 1.32 0.001% * 0.1075% (0.07 0.02 0.02) = 0.000% QE PHE 34 - HG3 MET 126 30.15 +/- 5.01 0.001% * 0.1272% (0.09 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 MET 126 30.44 +/- 2.96 0.001% * 0.1272% (0.09 0.02 0.02) = 0.000% HZ PHE 34 - HG3 MET 126 34.30 +/- 5.48 0.000% * 0.1272% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3615 (8.19, 2.24, 33.78 ppm): 24 chemical-shift based assignments, quality = 0.0626, support = 0.663, residual support = 1.26: HN ALA 11 - HG3 GLN 16 3.75 +/- 1.60 83.099% * 29.7806% (0.06 0.68 1.29) = 97.509% kept HN ALA 33 - HG3 GLN 16 8.75 +/- 2.06 15.960% * 3.8376% (0.28 0.02 1.50) = 2.413% HN LYS+ 117 - HG3 MET 126 19.91 +/- 5.41 0.175% * 3.3859% (0.25 0.02 0.02) = 0.023% HN LYS+ 117 - HG3 GLN 102 17.17 +/- 2.96 0.052% * 6.2284% (0.46 0.02 0.02) = 0.013% HN ASN 119 - HG3 GLN 102 17.45 +/- 2.07 0.029% * 9.2916% (0.68 0.02 0.02) = 0.011% HN SER 41 - HG3 MET 97 11.11 +/- 1.28 0.309% * 0.8426% (0.06 0.02 0.02) = 0.010% HN GLU- 45 - HG3 MET 97 11.05 +/- 0.84 0.218% * 0.5598% (0.04 0.02 0.02) = 0.005% HN ASN 119 - HG3 MET 126 18.28 +/- 3.38 0.023% * 5.0511% (0.37 0.02 0.02) = 0.005% HN ALA 33 - HG3 MET 97 14.90 +/- 0.52 0.035% * 1.9475% (0.14 0.02 0.02) = 0.003% HN GLU- 45 - HG3 GLN 102 16.06 +/- 1.25 0.028% * 2.4007% (0.18 0.02 0.02) = 0.003% HN SER 41 - HG3 GLN 102 17.58 +/- 1.30 0.018% * 3.6135% (0.26 0.02 0.02) = 0.003% HN ASN 119 - HG3 MET 97 19.79 +/- 2.13 0.009% * 2.1667% (0.16 0.02 0.02) = 0.001% HN SER 41 - HG3 GLN 16 20.14 +/- 1.43 0.010% * 1.6604% (0.12 0.02 0.02) = 0.001% HN SER 41 - HG3 MET 126 26.37 +/- 5.75 0.008% * 1.9644% (0.14 0.02 0.02) = 0.001% HN GLU- 45 - HG3 GLN 16 20.34 +/- 1.79 0.012% * 1.1032% (0.08 0.02 0.02) = 0.001% HN ALA 33 - HG3 GLN 102 26.70 +/- 1.00 0.001% * 8.3515% (0.61 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 MET 97 22.30 +/- 2.67 0.004% * 1.4524% (0.11 0.02 0.02) = 0.000% HN GLU- 45 - HG3 MET 126 30.25 +/- 4.98 0.002% * 1.3051% (0.10 0.02 0.02) = 0.000% HN ALA 11 - HG3 MET 97 20.57 +/- 0.92 0.005% * 0.4443% (0.03 0.02 0.02) = 0.000% HN ALA 33 - HG3 MET 126 37.61 +/- 5.86 0.000% * 4.5401% (0.33 0.02 0.02) = 0.000% HN ASN 119 - HG3 GLN 16 34.04 +/- 2.87 0.000% * 4.2696% (0.31 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLN 16 36.98 +/- 3.09 0.000% * 2.8620% (0.21 0.02 0.02) = 0.000% HN ALA 11 - HG3 GLN 102 34.49 +/- 1.00 0.000% * 1.9054% (0.14 0.02 0.02) = 0.000% HN ALA 11 - HG3 MET 126 39.56 +/- 7.42 0.000% * 1.0358% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.20 A, kept. Not enough quality. Peak unassigned. Peak 3616 (7.36, 2.11, 33.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3617 (8.19, 2.11, 33.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3618 (8.92, 2.11, 33.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3619 (9.07, 1.85, 34.49 ppm): 6 chemical-shift based assignments, quality = 0.954, support = 2.81, residual support = 19.7: O HN LYS+ 66 - HB2 LYS+ 66 2.88 +/- 0.20 98.515% * 97.8752% (0.95 2.81 19.68) = 99.991% kept HN LYS+ 66 - HB3 LYS+ 60 6.24 +/- 0.93 1.400% * 0.6143% (0.84 0.02 0.02) = 0.009% HN GLU- 54 - HB3 LYS+ 60 11.37 +/- 1.61 0.070% * 0.6021% (0.82 0.02 0.02) = 0.000% HN GLU- 54 - HB2 LYS+ 66 16.15 +/- 1.03 0.003% * 0.6838% (0.94 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 LYS+ 72 13.24 +/- 0.42 0.012% * 0.1134% (0.16 0.02 0.02) = 0.000% HN GLU- 54 - HB3 LYS+ 72 24.53 +/- 0.89 0.000% * 0.1112% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3620 (6.65, 2.11, 33.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3621 (6.66, 2.24, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.344, support = 1.88, residual support = 36.9: O HE21 GLN 102 - HG3 GLN 102 3.06 +/- 0.53 99.978% * 98.7023% (0.34 1.88 36.85) = 100.000% kept HE21 GLN 102 - HG3 MET 97 13.15 +/- 0.53 0.021% * 0.2448% (0.08 0.02 0.02) = 0.000% HE21 GLN 102 - HG3 MET 126 25.85 +/- 2.77 0.001% * 0.5706% (0.19 0.02 0.02) = 0.000% HE21 GLN 102 - HG3 GLN 16 30.39 +/- 1.14 0.000% * 0.4823% (0.16 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 = 0.978, residual support = 2.34: T QD1 LEU 74 - HB3 LYS+ 72 3.28 +/- 0.60 99.989% * 97.6937% (0.84 0.98 2.34) = 100.000% kept T QD1 LEU 74 - HB VAL 94 16.35 +/- 0.81 0.011% * 2.3063% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3623 (0.01, 2.21, 34.10 ppm): 8 chemical-shift based assignments, quality = 0.749, support = 0.75, residual support = 1.49: QG2 ILE 19 - HG3 MET 97 4.17 +/- 0.24 97.064% * 93.6777% (0.75 0.75 1.49) = 99.974% kept QG2 ILE 19 - HB VAL 99 7.89 +/- 0.46 2.378% * 0.8907% (0.27 0.02 0.02) = 0.023% QG2 ILE 19 - HG3 GLN 16 11.98 +/- 0.88 0.215% * 0.6194% (0.19 0.02 0.02) = 0.001% T QG2 ILE 19 - HG3 GLN 102 14.69 +/- 0.75 0.057% * 1.2460% (0.37 0.02 0.02) = 0.001% QG2 ILE 19 - HG2 GLN 16 12.08 +/- 0.71 0.199% * 0.1949% (0.06 0.02 0.02) = 0.000% QG2 ILE 19 - HG2 GLN 102 14.09 +/- 1.02 0.079% * 0.2952% (0.09 0.02 0.02) = 0.000% QG2 ILE 19 - HG3 MET 126 24.20 +/- 3.82 0.004% * 1.7811% (0.53 0.02 0.02) = 0.000% QG2 ILE 19 - HG2 MET 126 24.32 +/- 3.61 0.004% * 1.2950% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3624 (0.02, 2.28, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3625 (7.53, 1.67, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 3.74, residual support = 23.7: HN ASP- 82 - HB3 LYS+ 81 2.86 +/- 0.21 100.000% *100.0000% (0.89 3.74 23.67) = 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): 9 chemical-shift based assignments, quality = 0.681, support = 6.04, residual support = 63.8: O HN LYS+ 81 - HB3 LYS+ 81 2.67 +/- 0.15 99.988% * 97.6715% (0.68 6.04 63.82) = 100.000% kept HN LEU 67 - HB3 LYS+ 81 14.62 +/- 0.53 0.004% * 0.3237% (0.68 0.02 0.02) = 0.000% HN ASN 89 - HB3 LYS+ 81 14.33 +/- 2.00 0.006% * 0.0838% (0.18 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LYS+ 81 21.46 +/- 2.21 0.001% * 0.3909% (0.82 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LYS+ 81 21.69 +/- 2.96 0.001% * 0.3674% (0.77 0.02 0.02) = 0.000% HN GLN 16 - HB3 LYS+ 81 21.54 +/- 1.54 0.000% * 0.2740% (0.58 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 81 22.40 +/- 0.64 0.000% * 0.2061% (0.43 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 81 27.12 +/- 1.04 0.000% * 0.2740% (0.58 0.02 0.02) = 0.000% HN THR 106 - HB3 LYS+ 81 33.50 +/- 2.54 0.000% * 0.4087% (0.86 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 3627 (3.68, 1.67, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.434, support = 4.3, residual support = 63.8: O HA LYS+ 81 - HB3 LYS+ 81 3.02 +/- 0.01 99.989% * 98.3139% (0.43 4.30 63.82) = 100.000% kept HB3 SER 69 - HB3 LYS+ 81 14.11 +/- 0.79 0.010% * 0.2341% (0.22 0.02 0.02) = 0.000% HB2 TRP 51 - HB3 LYS+ 81 23.86 +/- 0.88 0.000% * 0.5316% (0.50 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LYS+ 81 26.52 +/- 1.02 0.000% * 0.9203% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.13, support = 1.83, residual support = 1.83: HN ALA 37 - HB3 PRO 35 4.81 +/- 1.49 98.183% * 97.3206% (0.13 1.83 1.83) = 99.997% kept HN ALA 42 - HB3 PRO 35 11.68 +/- 0.84 1.387% * 0.1489% (0.02 0.02 0.02) = 0.002% HN THR 46 - HB3 PRO 35 15.47 +/- 0.77 0.298% * 0.2178% (0.03 0.02 0.02) = 0.001% HN VAL 87 - HB3 PRO 35 17.25 +/- 1.65 0.119% * 0.1927% (0.02 0.02 0.02) = 0.000% HN VAL 125 - HB3 PRO 35 30.64 +/- 5.31 0.007% * 1.0411% (0.13 0.02 0.02) = 0.000% HN SER 124 - HB3 PRO 35 30.89 +/- 3.27 0.006% * 1.0788% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.39 A, kept. Not enough quality. Peak unassigned. Peak 3630 (8.47, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3631 (8.85, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3632 (7.79, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3633 (8.82, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3634 (8.60, 1.37, 36.77 ppm): 5 chemical-shift based assignments, quality = 0.952, support = 4.31, residual support = 47.8: O HN LYS+ 20 - HB3 LYS+ 20 3.13 +/- 0.19 99.981% * 99.4099% (0.95 4.31 47.76) = 100.000% kept HN THR 39 - HB3 LYS+ 20 15.98 +/- 0.72 0.006% * 0.1966% (0.41 0.02 0.02) = 0.000% HN VAL 80 - HB3 LYS+ 20 16.48 +/- 1.09 0.005% * 0.1795% (0.37 0.02 0.02) = 0.000% HN SER 85 - HB3 LYS+ 20 15.96 +/- 0.85 0.006% * 0.0947% (0.20 0.02 0.02) = 0.000% HN VAL 73 - HB3 LYS+ 20 21.00 +/- 0.54 0.001% * 0.1193% (0.25 0.02 0.02) = 0.000% Distance limit 5.47 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 = 0.489, support = 0.0102, residual support = 0.0102: HA ALA 33 - HB3 LYS+ 20 8.58 +/- 0.20 45.889% * 29.0469% (0.96 0.02 0.02) = 50.904% kept HA MET 97 - HB3 LYS+ 20 8.87 +/- 0.27 37.707% * 25.4210% (0.84 0.02 1.80) = 36.607% HA HIS+ 98 - HB3 LYS+ 20 10.62 +/- 0.36 12.888% * 22.3966% (0.74 0.02 0.02) = 11.023% HA SER 69 - HB3 LYS+ 20 14.08 +/- 0.75 2.488% * 9.9966% (0.33 0.02 0.02) = 0.950% HA ILE 101 - HB3 LYS+ 20 16.21 +/- 0.48 1.029% * 13.1389% (0.43 0.02 0.02) = 0.516% Distance limit 5.50 A violated in 20 structures by 3.08 A, eliminated. Peak unassigned. Peak 3636 (3.48, 1.37, 36.77 ppm): 5 chemical-shift based assignments, quality = 0.665, support = 2.24, residual support = 14.3: T HD3 PRO 31 - HB3 LYS+ 20 4.69 +/- 0.09 85.154% * 97.3706% (0.67 2.24 14.32) = 99.882% kept HA1 GLY 30 - HB3 LYS+ 20 6.65 +/- 0.80 14.484% * 0.6658% (0.51 0.02 0.02) = 0.116% HA VAL 40 - HB3 LYS+ 20 12.53 +/- 0.75 0.247% * 0.4317% (0.33 0.02 0.02) = 0.001% HA VAL 80 - HB3 LYS+ 20 15.20 +/- 1.06 0.080% * 0.4750% (0.36 0.02 0.02) = 0.000% HA1 GLY 71 - HB3 LYS+ 20 17.29 +/- 0.71 0.035% * 1.0570% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3637 (1.95, 1.37, 36.77 ppm): 12 chemical-shift based assignments, quality = 0.96, support = 2.25, residual support = 14.3: HG3 PRO 31 - HB3 LYS+ 20 2.63 +/- 1.11 90.345% * 94.1490% (0.96 2.25 14.32) = 99.976% kept HB ILE 29 - HB3 LYS+ 20 6.32 +/- 0.99 9.634% * 0.2105% (0.24 0.02 9.49) = 0.024% HB VAL 13 - HB3 LYS+ 20 15.46 +/- 0.81 0.010% * 0.7572% (0.87 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HB3 LYS+ 20 20.23 +/- 1.03 0.003% * 0.8276% (0.95 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 LYS+ 20 18.68 +/- 1.55 0.003% * 0.4780% (0.55 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB3 LYS+ 20 21.55 +/- 1.00 0.002% * 0.7324% (0.84 0.02 0.02) = 0.000% HB VAL 73 - HB3 LYS+ 20 21.22 +/- 0.72 0.002% * 0.3169% (0.36 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 LYS+ 20 26.41 +/- 2.65 0.001% * 0.6761% (0.78 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LYS+ 20 22.10 +/- 0.76 0.001% * 0.3341% (0.38 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 LYS+ 20 31.11 +/- 3.86 0.000% * 0.7794% (0.89 0.02 0.02) = 0.000% T HB2 PRO 116 - HB3 LYS+ 20 30.72 +/- 3.99 0.000% * 0.4780% (0.55 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 LYS+ 20 26.20 +/- 0.85 0.000% * 0.2606% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3638 (2.73, 1.37, 36.77 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 4.58, residual support = 47.7: HE3 LYS+ 20 - HB3 LYS+ 20 4.55 +/- 0.29 95.177% * 98.3972% (0.74 4.58 47.76) = 99.974% kept HB3 PHE 21 - HB3 LYS+ 20 7.54 +/- 0.08 4.787% * 0.5045% (0.87 0.02 25.48) = 0.026% HA1 GLY 58 - HB3 LYS+ 20 17.16 +/- 0.92 0.035% * 0.5357% (0.92 0.02 0.02) = 0.000% HB3 ASP- 115 - HB3 LYS+ 20 30.60 +/- 2.43 0.001% * 0.5626% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3639 (1.14, 1.89, 37.09 ppm): 5 chemical-shift based assignments, quality = 0.771, support = 1.4, residual support = 2.4: QB ALA 33 - HG2 GLU- 18 3.24 +/- 0.67 98.244% * 95.5773% (0.77 1.40 2.40) = 99.969% kept HG3 LYS+ 32 - HG2 GLU- 18 7.60 +/- 0.77 1.752% * 1.6429% (0.93 0.02 2.75) = 0.031% QG2 THR 61 - HG2 GLU- 18 21.34 +/- 0.82 0.002% * 0.8286% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 GLU- 18 26.35 +/- 1.37 0.001% * 1.5267% (0.86 0.02 0.02) = 0.000% HG3 PRO 59 - HG2 GLU- 18 23.05 +/- 2.09 0.002% * 0.4245% (0.24 0.02 0.02) = 0.000% Distance limit 5.24 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 = 0.406, support = 1.61, residual support = 23.9: QG1 VAL 94 - HG2 GLU- 18 4.38 +/- 0.29 41.459% * 61.7799% (0.66 2.62 39.00) = 61.324% kept QD2 LEU 17 - HG2 GLU- 18 4.46 +/- 0.96 45.938% * 35.0513% (0.43 2.28 53.21) = 38.552% T QG1 VAL 13 - HG2 GLU- 18 7.06 +/- 0.97 3.521% * 0.6343% (0.89 0.02 0.02) = 0.053% QG2 VAL 13 - HG2 GLU- 18 7.23 +/- 0.99 2.757% * 0.6163% (0.86 0.02 0.02) = 0.041% QD2 LEU 90 - HG2 GLU- 18 6.99 +/- 1.08 3.629% * 0.2344% (0.33 0.02 0.02) = 0.020% QD1 LEU 90 - HG2 GLU- 18 7.63 +/- 1.27 2.547% * 0.1360% (0.19 0.02 0.02) = 0.008% T QD1 ILE 29 - HG2 GLU- 18 11.99 +/- 0.83 0.109% * 0.6343% (0.89 0.02 0.02) = 0.002% QD2 LEU 67 - HG2 GLU- 18 14.14 +/- 0.73 0.036% * 0.1060% (0.15 0.02 0.02) = 0.000% QG2 ILE 100 - HG2 GLU- 18 19.88 +/- 0.37 0.005% * 0.1203% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG2 GLU- 18 35.37 +/- 4.09 0.000% * 0.6872% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3641 (0.68, 1.89, 37.09 ppm): 8 chemical-shift based assignments, quality = 0.45, support = 0.957, residual support = 21.0: QG2 VAL 94 - HG2 GLU- 18 5.08 +/- 0.94 54.546% * 41.5241% (0.84 1.77 39.00) = 53.927% kept QD1 ILE 19 - HG2 GLU- 18 5.61 +/- 0.51 34.453% * 56.0232% (0.77 2.59 4.60) = 45.956% HG12 ILE 19 - HG2 GLU- 18 7.45 +/- 0.88 9.828% * 0.4838% (0.86 0.02 4.60) = 0.113% QG2 THR 96 - HG2 GLU- 18 10.08 +/- 0.90 1.053% * 0.1068% (0.19 0.02 0.02) = 0.003% QG2 ILE 48 - HG2 GLU- 18 17.58 +/- 0.78 0.035% * 0.5370% (0.96 0.02 0.02) = 0.000% QG2 ILE 68 - HG2 GLU- 18 17.09 +/- 0.30 0.040% * 0.4680% (0.84 0.02 0.02) = 0.000% QG1 VAL 62 - HG2 GLU- 18 18.57 +/- 1.40 0.029% * 0.4980% (0.89 0.02 0.02) = 0.000% QG2 ILE 101 - HG2 GLU- 18 20.06 +/- 0.43 0.015% * 0.3592% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.15 A, kept. Peak 3642 (0.39, 2.13, 36.88 ppm): 2 chemical-shift based assignments, quality = 0.541, support = 0.799, residual support = 9.15: HG12 ILE 48 - HG2 GLU- 45 5.20 +/- 1.27 39.405% * 65.7354% (0.97 1.44 16.49) = 55.508% kept QD1 ILE 48 - HG2 GLU- 45 4.43 +/- 0.72 60.595% * 34.2646% (0.97 0.75 16.49) = 44.492% Distance limit 5.50 A violated in 7 structures by 0.43 A, kept. Peak 3643 (4.23, 2.13, 36.90 ppm): 16 chemical-shift based assignments, quality = 0.961, support = 2.09, residual support = 9.97: HA ALA 42 - HG2 GLU- 45 3.36 +/- 0.94 97.363% * 91.8718% (0.96 2.09 9.98) = 99.984% kept T HB3 SER 49 - HG2 GLU- 45 7.89 +/- 0.82 1.889% * 0.4425% (0.48 0.02 0.02) = 0.009% HA SER 49 - HG2 GLU- 45 9.38 +/- 0.67 0.578% * 0.9010% (0.99 0.02 0.02) = 0.006% HA PRO 59 - HG2 GLU- 45 13.77 +/- 1.06 0.063% * 0.5147% (0.56 0.02 0.02) = 0.000% HA GLU- 18 - HG2 GLU- 45 15.26 +/- 1.09 0.018% * 0.9071% (0.99 0.02 0.02) = 0.000% HA GLU- 54 - HG2 GLU- 45 17.25 +/- 0.90 0.013% * 0.7593% (0.83 0.02 0.02) = 0.000% HA GLU- 56 - HG2 GLU- 45 14.30 +/- 1.55 0.044% * 0.2024% (0.22 0.02 0.02) = 0.000% HA ASN 76 - HG2 GLU- 45 17.87 +/- 1.62 0.015% * 0.2528% (0.28 0.02 0.02) = 0.000% HA GLU- 12 - HG2 GLU- 45 21.85 +/- 2.21 0.002% * 0.6947% (0.76 0.02 0.02) = 0.000% HA ASP- 82 - HG2 GLU- 45 19.40 +/- 0.99 0.005% * 0.2806% (0.31 0.02 0.02) = 0.000% HA LYS+ 108 - HG2 GLU- 45 25.40 +/- 1.97 0.001% * 0.7593% (0.83 0.02 0.02) = 0.000% HA GLU- 109 - HG2 GLU- 45 25.51 +/- 1.61 0.001% * 0.8911% (0.98 0.02 0.02) = 0.000% HA GLU- 10 - HG2 GLU- 45 26.02 +/- 1.46 0.001% * 0.7593% (0.83 0.02 0.02) = 0.000% HA ASN 119 - HG2 GLU- 45 22.73 +/- 2.64 0.003% * 0.2267% (0.25 0.02 0.02) = 0.000% HA ALA 11 - HG2 GLU- 45 24.87 +/- 2.06 0.001% * 0.3101% (0.34 0.02 0.02) = 0.000% HA GLU- 107 - HG2 GLU- 45 26.98 +/- 1.64 0.001% * 0.2267% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3644 (4.23, 2.46, 36.90 ppm): 16 chemical-shift based assignments, quality = 0.961, support = 2.1, residual support = 9.97: T HA ALA 42 - HG3 GLU- 45 3.03 +/- 0.72 98.576% * 91.8944% (0.96 2.10 9.98) = 99.992% kept HB3 SER 49 - HG3 GLU- 45 8.11 +/- 0.75 1.033% * 0.4413% (0.48 0.02 0.02) = 0.005% HA SER 49 - HG3 GLU- 45 9.57 +/- 0.64 0.299% * 0.8985% (0.99 0.02 0.02) = 0.003% HA PRO 59 - HG3 GLU- 45 13.93 +/- 1.02 0.027% * 0.5132% (0.56 0.02 0.02) = 0.000% T HA GLU- 18 - HG3 GLU- 45 15.10 +/- 0.79 0.010% * 0.9045% (0.99 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 45 14.50 +/- 1.75 0.033% * 0.2018% (0.22 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 45 17.42 +/- 0.96 0.007% * 0.7572% (0.83 0.02 0.02) = 0.000% T HA ASN 76 - HG3 GLU- 45 17.76 +/- 1.66 0.007% * 0.2521% (0.28 0.02 0.02) = 0.000% HA GLU- 12 - HG3 GLU- 45 21.69 +/- 1.94 0.001% * 0.6928% (0.76 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 45 19.21 +/- 0.86 0.003% * 0.2798% (0.31 0.02 0.02) = 0.000% T HA LYS+ 108 - HG3 GLU- 45 25.48 +/- 2.02 0.001% * 0.7572% (0.83 0.02 0.02) = 0.000% T HA GLU- 109 - HG3 GLU- 45 25.59 +/- 1.65 0.001% * 0.8886% (0.98 0.02 0.02) = 0.000% T HA ASN 119 - HG3 GLU- 45 22.62 +/- 2.53 0.002% * 0.2260% (0.25 0.02 0.02) = 0.000% T HA GLU- 10 - HG3 GLU- 45 25.82 +/- 1.44 0.000% * 0.7572% (0.83 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 45 24.69 +/- 1.76 0.001% * 0.3092% (0.34 0.02 0.02) = 0.000% T HA GLU- 107 - HG3 GLU- 45 27.08 +/- 1.79 0.000% * 0.2260% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 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 = 72.8: O HA GLU- 45 - HG3 GLU- 45 2.66 +/- 0.46 99.973% * 96.9932% (0.98 4.31 72.83) = 100.000% kept HD3 PRO 35 - HG3 GLU- 45 12.84 +/- 1.24 0.015% * 0.4115% (0.89 0.02 0.02) = 0.000% HB3 SER 77 - HG3 GLU- 45 14.44 +/- 1.56 0.007% * 0.3674% (0.80 0.02 0.02) = 0.000% HB3 SER 27 - HG3 GLU- 45 19.77 +/- 1.46 0.001% * 0.4428% (0.96 0.02 0.02) = 0.000% HD2 PRO 86 - HG3 GLU- 45 20.05 +/- 1.33 0.001% * 0.3506% (0.76 0.02 0.02) = 0.000% HD2 PRO 116 - HG3 GLU- 45 22.88 +/- 4.05 0.001% * 0.3832% (0.83 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 45 22.31 +/- 3.39 0.001% * 0.3674% (0.80 0.02 0.02) = 0.000% HB2 SER 85 - HG3 GLU- 45 20.50 +/- 1.42 0.001% * 0.3506% (0.76 0.02 0.02) = 0.000% HB3 SER 88 - HG3 GLU- 45 23.11 +/- 2.32 0.000% * 0.3332% (0.72 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 3646 (0.96, 2.46, 36.90 ppm): 7 chemical-shift based assignments, quality = 0.447, support = 2.25, residual support = 16.6: QG2 VAL 62 - HG3 GLU- 45 3.26 +/- 0.61 99.739% * 95.1270% (0.45 2.25 16.57) = 99.997% kept QG2 ILE 29 - HG3 GLU- 45 10.24 +/- 0.55 0.156% * 1.1441% (0.60 0.02 0.02) = 0.002% QG2 VAL 99 - HG3 GLU- 45 11.66 +/- 0.65 0.071% * 1.7843% (0.94 0.02 0.02) = 0.001% QD1 LEU 17 - HG3 GLU- 45 14.20 +/- 0.74 0.024% * 0.2910% (0.15 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 GLU- 45 18.37 +/- 1.05 0.004% * 1.0679% (0.56 0.02 0.02) = 0.000% QG1 VAL 105 - HG3 GLU- 45 20.19 +/- 1.40 0.003% * 0.3303% (0.17 0.02 0.02) = 0.000% QG2 VAL 105 - HG3 GLU- 45 20.69 +/- 1.94 0.003% * 0.2553% (0.13 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 3647 (2.12, 2.46, 36.90 ppm): 14 chemical-shift based assignments, quality = 0.962, support = 3.87, residual support = 72.8: O T HG2 GLU- 45 - HG3 GLU- 45 1.75 +/- 0.00 99.964% * 95.9489% (0.96 3.87 72.83) = 100.000% kept HB3 LEU 43 - HG3 GLU- 45 8.03 +/- 0.69 0.013% * 0.3327% (0.64 0.02 0.02) = 0.000% HB VAL 65 - HG3 GLU- 45 8.86 +/- 1.37 0.010% * 0.1283% (0.25 0.02 0.02) = 0.000% HB VAL 47 - HG3 GLU- 45 8.49 +/- 0.75 0.009% * 0.0901% (0.17 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 GLU- 45 11.31 +/- 0.82 0.002% * 0.4807% (0.93 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 45 12.25 +/- 0.98 0.001% * 0.3095% (0.60 0.02 0.02) = 0.000% T HA1 GLY 58 - HG3 GLU- 45 12.27 +/- 1.34 0.001% * 0.1191% (0.23 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 45 17.42 +/- 1.25 0.000% * 0.4529% (0.88 0.02 0.02) = 0.000% HB3 PRO 35 - HG3 GLU- 45 15.34 +/- 1.24 0.000% * 0.2052% (0.40 0.02 0.02) = 0.000% HB2 ASP- 28 - HG3 GLU- 45 18.90 +/- 0.57 0.000% * 0.3735% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 78 - HG3 GLU- 45 16.31 +/- 0.92 0.000% * 0.1430% (0.28 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 45 20.15 +/- 1.26 0.000% * 0.4567% (0.88 0.02 0.02) = 0.000% HB VAL 87 - HG3 GLU- 45 22.99 +/- 1.50 0.000% * 0.4461% (0.86 0.02 0.02) = 0.000% HB VAL 105 - HG3 GLU- 45 23.88 +/- 1.58 0.000% * 0.5132% (0.99 0.02 0.02) = 0.000% Distance limit 3.78 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): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ILE 101 - HG3 GLU- 109 13.98 +/- 3.12 35.246% * 14.1008% (0.15 0.02 0.02) = 44.160% HA ILE 101 - HG3 GLU- 56 14.92 +/- 0.69 19.855% * 8.8257% (0.09 0.02 0.02) = 15.570% HA HIS+ 98 - HG3 GLU- 18 16.75 +/- 0.25 9.439% * 17.5886% (0.19 0.02 0.02) = 14.750% HA ILE 101 - HG2 GLU- 56 15.00 +/- 0.76 19.636% * 7.2349% (0.08 0.02 0.02) = 12.622% HA HIS+ 98 - HG3 GLU- 109 17.46 +/- 3.65 10.557% * 6.4496% (0.07 0.02 0.02) = 6.049% HA ILE 101 - HG3 GLU- 18 22.41 +/- 0.45 1.659% * 38.4544% (0.41 0.02 0.02) = 5.668% HA HIS+ 98 - HG3 GLU- 56 22.08 +/- 0.98 1.845% * 4.0368% (0.04 0.02 0.02) = 0.662% HA HIS+ 98 - HG2 GLU- 56 22.29 +/- 1.07 1.764% * 3.3092% (0.04 0.02 0.02) = 0.519% Peak unassigned. Peak 3651 (4.47, 2.21, 36.97 ppm): 32 chemical-shift based assignments, quality = 0.61, support = 0.749, residual support = 2.75: HA LYS+ 32 - HG3 GLU- 18 3.74 +/- 0.24 87.868% * 75.5107% (0.61 0.75 2.75) = 99.912% kept HA GLU- 50 - HG2 GLU- 56 8.14 +/- 2.58 5.777% * 0.3789% (0.11 0.02 0.02) = 0.033% HA GLU- 50 - HG3 GLU- 56 8.33 +/- 2.73 4.632% * 0.4622% (0.14 0.02 0.02) = 0.032% HA GLN 102 - HG3 GLU- 109 10.92 +/- 3.07 0.985% * 1.0078% (0.31 0.02 0.02) = 0.015% HA ILE 100 - HG3 GLU- 109 13.16 +/- 3.60 0.286% * 1.0078% (0.31 0.02 0.02) = 0.004% HA MET 118 - HG3 GLU- 109 19.07 +/- 4.11 0.363% * 0.5350% (0.16 0.02 0.02) = 0.003% HA GLU- 50 - HG3 GLU- 18 18.00 +/- 0.62 0.008% * 2.0136% (0.61 0.02 0.02) = 0.000% HA GLN 102 - HG3 GLU- 56 16.97 +/- 1.27 0.013% * 0.6308% (0.19 0.02 0.02) = 0.000% HA ILE 100 - HG3 GLU- 18 21.41 +/- 0.41 0.003% * 2.7485% (0.83 0.02 0.02) = 0.000% HA GLN 102 - HG2 GLU- 56 17.01 +/- 1.27 0.013% * 0.5171% (0.16 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 109 16.49 +/- 2.38 0.017% * 0.2536% (0.08 0.02 0.02) = 0.000% HA ILE 100 - HG3 GLU- 56 18.46 +/- 0.70 0.007% * 0.6308% (0.19 0.02 0.02) = 0.000% HA MET 126 - HG3 GLU- 109 22.59 +/- 4.49 0.004% * 0.9119% (0.28 0.02 0.02) = 0.000% HA ILE 100 - HG2 GLU- 56 18.63 +/- 0.71 0.006% * 0.5171% (0.16 0.02 0.02) = 0.000% HA GLN 102 - HG3 GLU- 18 26.56 +/- 0.46 0.001% * 2.7485% (0.83 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 18 22.25 +/- 1.22 0.002% * 0.6915% (0.21 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 109 19.10 +/- 2.03 0.006% * 0.2536% (0.08 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 56 21.83 +/- 2.93 0.003% * 0.4622% (0.14 0.02 0.02) = 0.000% HA LYS+ 32 - HG2 GLU- 56 21.99 +/- 2.71 0.003% * 0.3789% (0.11 0.02 0.02) = 0.000% HA GLU- 50 - HG3 GLU- 109 27.05 +/- 3.08 0.001% * 0.7384% (0.22 0.02 0.02) = 0.000% HA MET 126 - HG3 GLU- 18 35.08 +/- 5.71 0.000% * 2.4869% (0.75 0.02 0.02) = 0.000% HA MET 118 - HG3 GLU- 18 32.40 +/- 3.47 0.000% * 1.4590% (0.44 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 18 31.23 +/- 2.17 0.000% * 0.6915% (0.21 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 56 25.17 +/- 2.16 0.001% * 0.1587% (0.05 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 109 32.96 +/- 3.38 0.000% * 0.7384% (0.22 0.02 0.02) = 0.000% HA SER 77 - HG2 GLU- 56 24.89 +/- 2.37 0.001% * 0.1301% (0.04 0.02 0.02) = 0.000% HA MET 118 - HG3 GLU- 56 32.78 +/- 3.22 0.000% * 0.3348% (0.10 0.02 0.02) = 0.000% HA MET 118 - HG2 GLU- 56 32.47 +/- 3.38 0.000% * 0.2745% (0.08 0.02 0.02) = 0.000% HA MET 126 - HG3 GLU- 56 39.88 +/- 4.62 0.000% * 0.5708% (0.17 0.02 0.02) = 0.000% HA MET 126 - HG2 GLU- 56 39.74 +/- 4.41 0.000% * 0.4679% (0.14 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 56 34.41 +/- 2.28 0.000% * 0.1587% (0.05 0.02 0.02) = 0.000% HA CYS 123 - HG2 GLU- 56 34.26 +/- 2.47 0.000% * 0.1301% (0.04 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 3652 (4.93, 1.89, 37.06 ppm): 2 chemical-shift based assignments, quality = 0.165, support = 0.0151, residual support = 0.0151: HA HIS+ 98 - HG2 GLU- 18 16.38 +/- 0.37 87.044% * 31.3841% (0.22 0.02 0.02) = 75.448% kept HA ILE 101 - HG2 GLU- 18 22.53 +/- 0.54 12.956% * 68.6159% (0.48 0.02 0.02) = 24.552% Distance limit 5.50 A violated in 20 structures by 10.88 A, eliminated. Peak unassigned. Peak 3653 (4.46, 1.89, 37.06 ppm): 8 chemical-shift based assignments, quality = 0.439, support = 2.0, residual support = 2.75: HA LYS+ 32 - HG2 GLU- 18 5.01 +/- 0.62 99.908% * 91.0730% (0.44 2.00 2.75) = 99.999% kept HA GLU- 50 - HG2 GLU- 18 18.83 +/- 0.77 0.039% * 1.9220% (0.93 0.02 0.02) = 0.001% HA ILE 100 - HG2 GLU- 18 21.33 +/- 0.48 0.020% * 1.6971% (0.82 0.02 0.02) = 0.000% HA GLN 102 - HG2 GLU- 18 26.63 +/- 0.54 0.005% * 1.6971% (0.82 0.02 0.02) = 0.000% HB THR 24 - HG2 GLU- 18 21.63 +/- 1.21 0.019% * 0.3558% (0.17 0.02 0.02) = 0.000% HA MET 118 - HG2 GLU- 18 31.84 +/- 3.42 0.002% * 1.6270% (0.78 0.02 0.02) = 0.000% HA MET 126 - HG2 GLU- 18 34.35 +/- 5.67 0.002% * 1.3144% (0.63 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 GLU- 18 27.38 +/- 1.45 0.004% * 0.3135% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3654 (1.28, 1.59, 36.44 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 3.44, residual support = 38.3: O T HG2 LYS+ 32 - HB3 LYS+ 32 2.70 +/- 0.28 99.996% * 97.7671% (0.92 3.44 38.33) = 100.000% kept T HG2 LYS+ 81 - HB3 LYS+ 32 19.01 +/- 1.88 0.001% * 0.5949% (0.96 0.02 0.02) = 0.000% HG13 ILE 101 - HB3 LYS+ 32 19.02 +/- 0.72 0.001% * 0.5691% (0.92 0.02 0.02) = 0.000% HB3 LEU 74 - HB3 LYS+ 32 21.95 +/- 0.99 0.000% * 0.6151% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB3 LYS+ 32 21.16 +/- 1.02 0.001% * 0.3001% (0.48 0.02 0.02) = 0.000% QB ALA 103 - HB3 LYS+ 32 21.87 +/- 0.95 0.000% * 0.1537% (0.25 0.02 0.02) = 0.000% Distance limit 4.47 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 = 3.19, residual support = 38.3: O HG3 LYS+ 32 - HB3 LYS+ 32 2.78 +/- 0.31 96.772% * 98.4472% (0.97 3.19 38.33) = 99.989% kept QB ALA 33 - HB3 LYS+ 32 5.03 +/- 0.13 3.222% * 0.3314% (0.52 0.02 18.38) = 0.011% QG2 THR 61 - HB3 LYS+ 32 17.38 +/- 0.75 0.002% * 0.4813% (0.76 0.02 0.02) = 0.000% QG2 THR 79 - HB3 LYS+ 32 15.86 +/- 0.79 0.003% * 0.1103% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB3 LYS+ 32 24.89 +/- 1.09 0.000% * 0.6298% (0.99 0.02 0.02) = 0.000% Distance limit 4.69 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 = 0.312, support = 1.93, residual support = 14.3: HA LYS+ 20 - HB3 PRO 31 2.96 +/- 0.72 95.041% * 91.9825% (0.31 1.93 14.32) = 99.942% kept HA2 GLY 30 - HB3 PRO 31 5.33 +/- 0.40 4.064% * 1.1399% (0.37 0.02 2.96) = 0.053% HA VAL 99 - HB ILE 101 7.80 +/- 0.51 0.719% * 0.4600% (0.15 0.02 0.33) = 0.004% HA GLN 16 - HB3 PRO 31 11.33 +/- 0.48 0.086% * 0.7847% (0.26 0.02 0.02) = 0.001% HA VAL 99 - HB3 PRO 31 12.92 +/- 0.62 0.022% * 0.9542% (0.31 0.02 0.02) = 0.000% HA THR 61 - HB ILE 101 13.03 +/- 1.00 0.035% * 0.5209% (0.17 0.02 0.02) = 0.000% HA THR 39 - HB3 PRO 31 15.47 +/- 0.60 0.009% * 1.1399% (0.37 0.02 0.02) = 0.000% HA LYS+ 20 - HB ILE 101 14.78 +/- 0.52 0.014% * 0.4600% (0.15 0.02 0.02) = 0.000% HA THR 61 - HB3 PRO 31 18.40 +/- 0.75 0.003% * 1.0807% (0.35 0.02 0.02) = 0.000% HA2 GLY 30 - HB ILE 101 17.53 +/- 0.53 0.005% * 0.5495% (0.18 0.02 0.02) = 0.000% HA THR 39 - HB ILE 101 21.97 +/- 0.87 0.001% * 0.5495% (0.18 0.02 0.02) = 0.000% HA GLN 16 - HB ILE 101 28.12 +/- 0.52 0.000% * 0.3783% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3657 (4.47, 2.05, 35.94 ppm): 18 chemical-shift based assignments, quality = 0.173, support = 4.09, residual support = 21.0: HA ILE 100 - HB ILE 101 4.44 +/- 0.14 58.527% * 92.2660% (0.17 4.11 21.11) = 99.529% kept HA LYS+ 32 - HB3 PRO 31 5.52 +/- 0.02 15.677% * 0.8914% (0.35 0.02 1.02) = 0.258% HA GLN 102 - HB ILE 101 5.12 +/- 0.18 25.631% * 0.4492% (0.17 0.02 34.08) = 0.212% HA ILE 100 - HB3 PRO 31 16.05 +/- 0.72 0.027% * 0.9319% (0.36 0.02 0.02) = 0.000% HA GLU- 50 - HB3 PRO 31 14.52 +/- 0.66 0.049% * 0.4700% (0.18 0.02 0.02) = 0.000% HA GLU- 50 - HB ILE 101 15.13 +/- 0.55 0.038% * 0.2266% (0.09 0.02 0.02) = 0.000% HA GLN 102 - HB3 PRO 31 21.24 +/- 0.68 0.005% * 0.9319% (0.36 0.02 0.02) = 0.000% HA SER 77 - HB3 PRO 31 19.89 +/- 1.36 0.008% * 0.4329% (0.17 0.02 0.02) = 0.000% HA SER 77 - HB ILE 101 18.21 +/- 1.45 0.013% * 0.2087% (0.08 0.02 0.02) = 0.000% HA LYS+ 32 - HB ILE 101 21.88 +/- 0.52 0.004% * 0.4297% (0.17 0.02 0.02) = 0.000% HB THR 79 - HB3 PRO 31 19.51 +/- 1.02 0.009% * 0.1691% (0.07 0.02 0.02) = 0.000% HA CYS 123 - HB ILE 101 23.08 +/- 1.56 0.003% * 0.2087% (0.08 0.02 0.02) = 0.000% HA MET 126 - HB3 PRO 31 33.08 +/- 4.61 0.001% * 0.9635% (0.37 0.02 0.02) = 0.000% HA CYS 123 - HB3 PRO 31 28.50 +/- 1.87 0.001% * 0.4329% (0.17 0.02 0.02) = 0.000% HA MET 126 - HB ILE 101 29.20 +/- 2.33 0.001% * 0.4644% (0.18 0.02 0.02) = 0.000% HA MET 118 - HB ILE 101 24.70 +/- 2.40 0.002% * 0.1437% (0.06 0.02 0.02) = 0.000% HA MET 118 - HB3 PRO 31 29.99 +/- 2.96 0.001% * 0.2980% (0.12 0.02 0.02) = 0.000% HB THR 79 - HB ILE 101 23.79 +/- 0.70 0.002% * 0.0815% (0.03 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 = 0.0925, support = 0.0103, residual support = 0.0103: HA1 GLY 26 - HB ILE 101 9.13 +/- 0.85 63.461% * 13.5674% (0.18 0.02 0.02) = 51.408% kept HA LYS+ 44 - HB3 PRO 31 11.21 +/- 1.14 21.326% * 26.6829% (0.35 0.02 0.02) = 33.975% HA LYS+ 44 - HB ILE 101 13.22 +/- 0.94 8.394% * 12.8627% (0.17 0.02 0.02) = 6.447% HA1 GLY 26 - HB3 PRO 31 14.65 +/- 0.73 3.826% * 28.1446% (0.37 0.02 0.02) = 6.430% HB2 SER 69 - HB3 PRO 31 17.06 +/- 1.33 1.664% * 12.6462% (0.17 0.02 0.02) = 1.256% HB2 SER 69 - HB ILE 101 17.44 +/- 0.67 1.330% * 6.0962% (0.08 0.02 0.02) = 0.484% Distance limit 5.50 A violated in 20 structures by 3.63 A, eliminated. Peak unassigned. Peak 3659 (4.73, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3660 (3.49, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3661 (1.78, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3662 (1.78, 2.04, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.169, support = 3.66, residual support = 30.0: O HG2 PRO 31 - HB3 PRO 31 2.76 +/- 0.30 87.246% * 97.4287% (0.17 3.66 29.99) = 99.916% kept T HB3 GLU- 18 - HB3 PRO 31 3.88 +/- 0.36 12.715% * 0.5613% (0.18 0.02 0.02) = 0.084% HB2 LEU 17 - HB3 PRO 31 10.42 +/- 0.30 0.033% * 0.1321% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 PRO 31 15.29 +/- 0.84 0.004% * 0.5882% (0.19 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 PRO 31 18.22 +/- 1.98 0.001% * 0.1174% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB3 PRO 31 24.17 +/- 1.16 0.000% * 0.5478% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB3 PRO 31 23.08 +/- 0.86 0.000% * 0.3122% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 PRO 31 28.41 +/- 3.03 0.000% * 0.3122% (0.10 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 3663 (1.36, 2.04, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.183, support = 3.82, residual support = 14.3: HB3 LYS+ 20 - HB3 PRO 31 1.95 +/- 0.12 99.989% * 97.1771% (0.18 3.82 14.32) = 100.000% kept HG3 ARG+ 22 - HB3 PRO 31 10.85 +/- 0.97 0.005% * 0.5086% (0.18 0.02 0.02) = 0.000% HB3 LEU 17 - HB3 PRO 31 10.48 +/- 0.38 0.004% * 0.5259% (0.19 0.02 0.02) = 0.000% QB ALA 11 - HB3 PRO 31 14.26 +/- 1.09 0.001% * 0.4986% (0.18 0.02 0.02) = 0.000% QG2 THR 39 - HB3 PRO 31 14.23 +/- 0.85 0.001% * 0.2565% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 81 - HB3 PRO 31 20.53 +/- 1.65 0.000% * 0.5086% (0.18 0.02 0.02) = 0.000% HG13 ILE 68 - HB3 PRO 31 17.01 +/- 1.05 0.000% * 0.1627% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB3 PRO 31 21.74 +/- 0.95 0.000% * 0.3620% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3664 (1.36, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3665 (0.69, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3666 (0.70, 2.04, 35.72 ppm): 9 chemical-shift based assignments, quality = 0.137, support = 0.744, residual support = 2.73: T QG2 VAL 94 - HB3 PRO 31 2.98 +/- 0.53 95.669% * 82.6061% (0.14 0.75 2.74) = 99.867% kept QD1 ILE 19 - HB3 PRO 31 6.12 +/- 0.41 2.208% * 2.4449% (0.15 0.02 0.02) = 0.068% T QG2 THR 96 - HB3 PRO 31 6.99 +/- 0.88 1.064% * 2.7383% (0.17 0.02 0.02) = 0.037% HG12 ILE 19 - HB3 PRO 31 7.01 +/- 0.51 1.017% * 2.0973% (0.13 0.02 0.02) = 0.027% QG2 ILE 48 - HB3 PRO 31 14.28 +/- 0.72 0.013% * 2.9289% (0.18 0.02 0.02) = 0.000% QG2 ILE 68 - HB3 PRO 31 14.18 +/- 0.45 0.013% * 2.2172% (0.14 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 PRO 31 15.24 +/- 0.44 0.008% * 3.0323% (0.19 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 PRO 31 16.33 +/- 1.34 0.007% * 0.6798% (0.04 0.02 0.02) = 0.000% HG LEU 74 - HB3 PRO 31 18.88 +/- 1.13 0.003% * 1.2553% (0.08 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3667 (4.25, 2.87, 38.31 ppm): 22 chemical-shift based assignments, quality = 0.29, support = 0.999, residual support = 0.972: O HA ASN 76 - HB3 ASN 76 2.93 +/- 0.22 96.070% * 79.7708% (0.29 1.00 0.97) = 99.939% kept HA GLU- 75 - HB3 ASN 76 5.44 +/- 0.33 2.894% * 1.1356% (0.21 0.02 0.02) = 0.043% HA ASN 119 - HB3 ASN 76 8.61 +/- 1.96 0.790% * 1.5638% (0.28 0.02 0.02) = 0.016% HA GLU- 64 - HB3 ASN 76 10.96 +/- 1.29 0.067% * 1.0694% (0.19 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 ASN 76 10.45 +/- 1.67 0.079% * 0.4596% (0.08 0.02 0.02) = 0.000% HA VAL 65 - HB3 ASN 76 10.88 +/- 1.29 0.059% * 0.5639% (0.10 0.02 0.02) = 0.000% HA SER 85 - HB3 ASN 76 12.55 +/- 1.83 0.024% * 0.4596% (0.08 0.02 0.02) = 0.000% HA ALA 42 - HB3 ASN 76 16.15 +/- 1.46 0.005% * 0.9359% (0.17 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 ASN 76 18.82 +/- 2.28 0.002% * 1.2634% (0.23 0.02 0.02) = 0.000% HA PRO 59 - HB3 ASN 76 20.18 +/- 1.59 0.001% * 1.5954% (0.29 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ASN 76 18.08 +/- 1.89 0.003% * 0.5102% (0.09 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ASN 76 22.06 +/- 2.36 0.001% * 1.5638% (0.28 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 ASN 76 19.12 +/- 1.44 0.002% * 0.4596% (0.08 0.02 0.02) = 0.000% HA GLU- 18 - HB3 ASN 76 20.66 +/- 1.17 0.001% * 0.7412% (0.13 0.02 0.02) = 0.000% HA SER 49 - HB3 ASN 76 21.31 +/- 1.32 0.001% * 0.8047% (0.15 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASN 76 21.79 +/- 1.55 0.001% * 0.5397% (0.10 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASN 76 25.54 +/- 1.24 0.000% * 1.2634% (0.23 0.02 0.02) = 0.000% HA VAL 94 - HB3 ASN 76 21.27 +/- 1.19 0.001% * 0.4122% (0.08 0.02 0.02) = 0.000% HA GLU- 56 - HB3 ASN 76 26.82 +/- 1.69 0.000% * 1.5261% (0.28 0.02 0.02) = 0.000% HA ALA 11 - HB3 ASN 76 29.03 +/- 1.84 0.000% * 1.6385% (0.30 0.02 0.02) = 0.000% HA GLU- 10 - HB3 ASN 76 28.81 +/- 1.96 0.000% * 1.2634% (0.23 0.02 0.02) = 0.000% HA PRO 52 - HB3 ASN 76 25.41 +/- 1.34 0.000% * 0.4596% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.133, support = 0.0102, residual support = 0.0102: HD3 PRO 112 - HB3 ASN 76 9.94 +/- 1.20 43.448% * 19.8001% (0.26 0.02 0.02) = 50.860% kept HB3 SER 41 - HB3 ASN 76 12.21 +/- 1.60 18.245% * 22.3742% (0.29 0.02 0.02) = 24.134% HD3 PRO 86 - HB3 ASN 76 13.42 +/- 1.82 9.618% * 20.4712% (0.27 0.02 0.02) = 11.641% HD3 PRO 116 - HB3 ASN 76 14.01 +/- 3.07 7.966% * 19.0661% (0.25 0.02 0.02) = 8.980% HA LYS+ 117 - HB3 ASN 76 12.88 +/- 3.73 20.617% * 3.5220% (0.05 0.02 0.02) = 4.293% HA2 GLY 92 - HB3 ASN 76 27.42 +/- 1.24 0.106% * 14.7664% (0.19 0.02 0.02) = 0.093% Distance limit 5.50 A violated in 20 structures by 4.44 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 19.58 +/- 1.24 100.000% *100.0000% (0.08 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 14.08 A, eliminated. Peak unassigned. Peak 3670 (2.87, 2.87, 38.31 ppm): 1 diagonal assignment: HB3 ASN 76 - HB3 ASN 76 (0.04) kept Peak 3671 (4.65, 2.33, 39.07 ppm): 3 chemical-shift based assignments, quality = 0.179, support = 3.63, residual support = 70.1: O HA TYR 83 - HB2 TYR 83 2.99 +/- 0.05 99.924% * 98.5506% (0.18 3.63 70.15) = 100.000% kept HA LYS+ 120 - HB2 TYR 83 13.73 +/- 2.99 0.029% * 1.1470% (0.38 0.02 0.02) = 0.000% HA ASN 89 - HB2 TYR 83 12.12 +/- 2.13 0.047% * 0.3023% (0.10 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): 3 chemical-shift based assignments, quality = 0.178, support = 3.63, residual support = 70.1: O HA TYR 83 - HB3 TYR 83 2.82 +/- 0.08 99.934% * 98.5506% (0.18 3.63 70.15) = 100.000% kept HA LYS+ 120 - HB3 TYR 83 13.60 +/- 2.92 0.024% * 1.1470% (0.38 0.02 0.02) = 0.000% HA ASN 89 - HB3 TYR 83 11.72 +/- 2.06 0.042% * 0.3023% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.74, residual support = 16.5: HA GLU- 45 - HB ILE 48 2.42 +/- 0.32 99.992% * 95.3479% (0.66 2.74 16.49) = 100.000% kept HB3 SER 77 - HB ILE 48 14.88 +/- 1.59 0.003% * 0.5684% (0.54 0.02 0.02) = 0.000% HD3 PRO 35 - HB ILE 48 16.19 +/- 0.87 0.002% * 0.6367% (0.61 0.02 0.02) = 0.000% HB3 SER 27 - HB ILE 48 16.97 +/- 1.52 0.001% * 0.6851% (0.65 0.02 0.02) = 0.000% HA2 GLY 114 - HB ILE 48 20.76 +/- 3.80 0.001% * 0.5684% (0.54 0.02 0.02) = 0.000% HD2 PRO 116 - HB ILE 48 21.77 +/- 4.21 0.000% * 0.5930% (0.56 0.02 0.02) = 0.000% HD2 PRO 86 - HB ILE 48 20.52 +/- 2.06 0.000% * 0.5425% (0.52 0.02 0.02) = 0.000% HB2 SER 85 - HB ILE 48 21.30 +/- 1.80 0.000% * 0.5425% (0.52 0.02 0.02) = 0.000% HB3 SER 88 - HB ILE 48 24.26 +/- 2.30 0.000% * 0.5155% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.651, support = 6.31, residual support = 174.7: O T HA ILE 48 - HB ILE 48 2.94 +/- 0.09 96.882% * 99.6211% (0.65 6.31 174.67) = 99.993% kept HA VAL 62 - HB ILE 48 5.64 +/- 0.75 3.056% * 0.2246% (0.46 0.02 16.15) = 0.007% HA VAL 40 - HB ILE 48 10.23 +/- 0.71 0.058% * 0.0815% (0.17 0.02 0.02) = 0.000% HA VAL 80 - HB ILE 48 15.92 +/- 0.81 0.004% * 0.0728% (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 = 0.394, support = 3.04, residual support = 89.0: O HG12 ILE 48 - HB ILE 48 2.66 +/- 0.29 51.032% * 49.9020% (0.77 5.98 174.67) = 50.934% kept O T QD1 ILE 48 - HB ILE 48 2.68 +/- 0.49 48.968% * 50.0980% (0.77 6.00 174.67) = 49.066% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 3676 (7.07, 3.35, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 3.74, residual support = 70.1: O T QD TYR 83 - HB3 TYR 83 2.72 +/- 0.13 99.965% * 99.8638% (0.30 3.74 70.15) = 100.000% kept QE PHE 21 - HB3 TYR 83 10.36 +/- 0.50 0.035% * 0.1362% (0.08 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 3677 (7.68, 3.35, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 4.82, residual support = 70.1: O HN TYR 83 - HB3 TYR 83 3.63 +/- 0.16 100.000% *100.0000% (0.30 4.82 70.15) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3678 (7.68, 2.33, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 4.82, residual support = 70.1: O HN TYR 83 - HB2 TYR 83 2.82 +/- 0.20 100.000% *100.0000% (0.30 4.82 70.15) = 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 = 3.31, residual support = 42.0: O QD PHE 21 - HB3 PHE 21 2.50 +/- 0.13 99.999% * 98.9416% (0.25 3.31 42.03) = 100.000% kept HD22 ASN 15 - HB3 PHE 21 17.68 +/- 0.79 0.001% * 0.5292% (0.22 0.02 0.02) = 0.000% HD21 ASN 119 - HB3 PHE 21 21.98 +/- 2.95 0.000% * 0.5292% (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 = 0.0369, support = 1.52, residual support = 2.97: HN ARG+ 22 - HB3 PHE 21 3.57 +/- 0.18 47.700% * 51.4687% (0.07 2.87 5.61) = 52.896% kept O HN PHE 21 - HB3 PHE 21 3.56 +/- 0.03 48.532% * 44.9608% (0.04 4.52 42.03) = 47.014% HN MET 97 - HB3 PHE 21 5.57 +/- 0.39 3.523% * 1.1189% (0.22 0.02 0.28) = 0.085% HN ILE 19 - HB3 PHE 21 9.59 +/- 0.30 0.131% * 1.2784% (0.25 0.02 3.56) = 0.004% HN THR 96 - HB3 PHE 21 9.86 +/- 0.39 0.109% * 0.2872% (0.06 0.02 0.02) = 0.001% HN LEU 17 - HB3 PHE 21 16.60 +/- 0.23 0.005% * 0.8860% (0.17 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 3681 (6.89, 2.97, 39.90 ppm): 3 chemical-shift based assignments, quality = 0.324, support = 3.72, residual support = 42.0: O QD PHE 21 - HB2 PHE 21 2.40 +/- 0.15 99.999% * 99.0574% (0.32 3.72 42.03) = 100.000% kept HD22 ASN 15 - HB2 PHE 21 16.65 +/- 0.85 0.001% * 0.4713% (0.29 0.02 0.02) = 0.000% HD21 ASN 119 - HB2 PHE 21 23.52 +/- 3.01 0.000% * 0.4713% (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 = 0.1, support = 0.0162, residual support = 0.229: HN MET 97 - HB2 PHE 21 6.26 +/- 0.34 89.451% * 27.5524% (0.12 0.02 0.28) = 80.968% kept HN ILE 19 - HB2 PHE 21 9.06 +/- 0.27 10.234% * 56.1036% (0.25 0.02 3.56) = 18.863% HN LEU 17 - HB2 PHE 21 16.15 +/- 0.20 0.315% * 16.3441% (0.07 0.02 0.02) = 0.169% Distance limit 5.50 A violated in 20 structures by 0.76 A, eliminated. Peak unassigned. Peak 3683 (7.63, 2.62, 40.25 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 3.03, residual support = 23.3: O HN ASP- 25 - HB2 ASP- 25 2.38 +/- 0.34 99.997% * 97.6547% (0.45 3.03 23.33) = 100.000% kept HD21 ASN 57 - HB2 ASP- 25 14.48 +/- 1.94 0.003% * 1.2468% (0.87 0.02 0.02) = 0.000% HD21 ASN 89 - HB2 ASP- 25 28.64 +/- 3.53 0.000% * 1.0985% (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): 6 chemical-shift based assignments, quality = 0.923, support = 2.0, residual support = 23.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 99.995% * 97.5034% (0.92 2.00 23.33) = 100.000% kept T HA1 GLY 58 - HB2 ASP- 25 10.90 +/- 1.23 0.002% * 0.2997% (0.28 0.02 0.02) = 0.000% HA VAL 47 - HB2 ASP- 25 11.57 +/- 1.21 0.002% * 0.3603% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 ASP- 25 18.74 +/- 5.22 0.001% * 0.5980% (0.57 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 23.15 +/- 1.26 0.000% * 0.6406% (0.61 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 31.72 +/- 3.89 0.000% * 0.5980% (0.57 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.291, support = 0.0188, residual support = 0.0188: HD21 ASN 57 - HB3 ASP- 25 13.68 +/- 1.85 95.796% * 24.7920% (0.31 0.02 0.02) = 93.832% kept HD21 ASN 89 - HB3 ASP- 25 29.07 +/- 3.35 2.059% * 60.1709% (0.75 0.02 0.02) = 4.894% HN TYR 83 - HB3 ASP- 25 26.87 +/- 0.84 2.146% * 15.0371% (0.19 0.02 0.02) = 1.275% Distance limit 5.50 A violated in 20 structures by 8.18 A, eliminated. Peak unassigned. Peak 3688 (8.89, 2.64, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 3.08, residual support = 17.5: O HN ASP- 36 - HB3 ASP- 36 3.16 +/- 0.44 99.962% * 98.8475% (0.53 3.08 17.55) = 100.000% kept HN ASP- 36 - HB3 ASP- 82 15.18 +/- 1.26 0.013% * 0.1895% (0.16 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 82 13.72 +/- 0.75 0.020% * 0.0403% (0.03 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 36 18.66 +/- 1.13 0.003% * 0.1364% (0.11 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 82 22.24 +/- 1.11 0.001% * 0.1793% (0.15 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 36 27.28 +/- 1.00 0.000% * 0.6071% (0.50 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 = 3.25, residual support = 17.5: O HN ASP- 36 - HB2 ASP- 36 2.62 +/- 0.58 99.998% * 99.2918% (0.64 3.25 17.55) = 100.000% kept HN ILE 68 - HB2 ASP- 36 19.15 +/- 1.19 0.002% * 0.1299% (0.14 0.02 0.02) = 0.000% HN GLN 102 - HB2 ASP- 36 27.66 +/- 1.06 0.000% * 0.5783% (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 = 3.92, residual support = 22.4: HN ALA 37 - HB2 ASP- 36 3.59 +/- 0.63 99.938% * 98.6388% (0.71 3.92 22.39) = 100.000% kept HN ALA 42 - HB2 ASP- 36 13.11 +/- 0.45 0.059% * 0.3558% (0.50 0.02 0.02) = 0.000% HN VAL 125 - HB2 ASP- 36 27.17 +/- 5.90 0.002% * 0.5250% (0.74 0.02 0.02) = 0.000% HN SER 124 - HB2 ASP- 36 27.55 +/- 3.57 0.001% * 0.4803% (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 = 2.76, residual support = 22.4: HN ALA 37 - HB3 ASP- 36 3.46 +/- 0.78 99.196% * 97.3256% (0.58 2.76 22.39) = 99.998% kept HN VAL 125 - HB3 ASP- 82 15.23 +/- 5.88 0.464% * 0.2169% (0.18 0.02 0.02) = 0.001% HN ALA 42 - HB3 ASP- 36 12.82 +/- 0.54 0.061% * 0.4978% (0.41 0.02 0.02) = 0.000% HN ALA 37 - HB3 ASP- 82 12.59 +/- 1.73 0.128% * 0.2079% (0.17 0.02 0.02) = 0.000% HN ALA 42 - HB3 ASP- 82 12.51 +/- 0.91 0.092% * 0.1470% (0.12 0.02 0.02) = 0.000% HN SER 124 - HB3 ASP- 82 15.00 +/- 3.29 0.056% * 0.1984% (0.16 0.02 0.02) = 0.000% HN VAL 125 - HB3 ASP- 36 26.47 +/- 5.86 0.002% * 0.7344% (0.61 0.02 0.02) = 0.000% HN SER 124 - HB3 ASP- 36 26.82 +/- 3.50 0.001% * 0.6719% (0.55 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 = 3.63, residual support = 43.6: HN PHE 21 - HB ILE 29 3.36 +/- 1.05 91.081% * 95.2899% (0.51 3.63 43.60) = 99.961% kept HN ARG+ 22 - HB ILE 29 6.48 +/- 0.77 2.540% * 0.7089% (0.69 0.02 0.81) = 0.021% HN ARG+ 22 - HB2 LEU 23 6.57 +/- 0.16 3.664% * 0.1666% (0.16 0.02 5.63) = 0.007% HN MET 97 - HB ILE 29 8.40 +/- 1.01 0.520% * 0.8775% (0.85 0.02 0.02) = 0.005% HN ILE 19 - HB ILE 29 9.17 +/- 0.75 0.346% * 0.5626% (0.55 0.02 0.02) = 0.002% HN PHE 21 - HB2 LEU 23 7.74 +/- 0.40 1.362% * 0.1234% (0.12 0.02 2.65) = 0.002% HN MET 97 - HB2 LEU 23 9.94 +/- 0.39 0.298% * 0.2063% (0.20 0.02 0.02) = 0.001% HN THR 96 - HB ILE 29 11.55 +/- 0.87 0.093% * 0.6372% (0.62 0.02 0.02) = 0.001% HN LEU 17 - HB ILE 29 16.02 +/- 0.74 0.014% * 0.9276% (0.90 0.02 0.02) = 0.000% HN THR 96 - HB2 LEU 23 13.63 +/- 0.46 0.048% * 0.1498% (0.15 0.02 0.02) = 0.000% HN ILE 19 - HB2 LEU 23 14.59 +/- 0.37 0.032% * 0.1322% (0.13 0.02 0.02) = 0.000% HN LEU 17 - HB2 LEU 23 21.35 +/- 0.40 0.003% * 0.2180% (0.21 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 = 6.97, residual support = 166.9: O HN LEU 43 - HB2 LEU 43 2.15 +/- 0.21 99.929% * 99.2012% (0.63 6.97 166.92) = 100.000% kept HN LYS+ 72 - HB2 LEU 74 7.64 +/- 0.45 0.068% * 0.2573% (0.57 0.02 2.34) = 0.000% HN LEU 43 - HB2 LEU 74 14.23 +/- 0.93 0.002% * 0.2744% (0.61 0.02 0.02) = 0.000% HN LYS+ 72 - HB2 LEU 43 17.53 +/- 1.22 0.001% * 0.2670% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.75, residual support = 21.2: QE PHE 21 - HB2 LEU 43 5.02 +/- 0.49 99.418% * 99.4890% (0.15 3.75 21.18) = 99.997% kept QE PHE 21 - HB2 LEU 74 12.02 +/- 0.73 0.582% * 0.5110% (0.15 0.02 0.02) = 0.003% 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 = 2.95, residual support = 21.1: HZ PHE 21 - HB2 LEU 43 4.66 +/- 0.61 89.617% * 88.7703% (0.27 2.96 21.18) = 99.736% kept QD PHE 21 - HB2 LEU 43 7.18 +/- 0.56 7.020% * 2.0427% (0.92 0.02 21.18) = 0.180% HD21 ASN 119 - HB2 LEU 74 10.13 +/- 2.17 2.835% * 2.0806% (0.94 0.02 0.02) = 0.074% QD PHE 21 - HB2 LEU 74 12.18 +/- 0.59 0.339% * 1.9681% (0.89 0.02 0.02) = 0.008% HZ PHE 21 - HB2 LEU 74 14.21 +/- 1.20 0.121% * 0.5785% (0.26 0.02 0.02) = 0.001% HD21 ASN 119 - HB2 LEU 43 20.42 +/- 3.37 0.029% * 2.1594% (0.98 0.02 0.02) = 0.001% HD22 ASN 15 - HB2 LEU 43 17.75 +/- 0.94 0.036% * 1.2225% (0.55 0.02 0.02) = 0.001% HD22 ASN 15 - HB2 LEU 74 26.78 +/- 1.42 0.003% * 1.1779% (0.53 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 = 6.89, residual support = 166.9: O HN LEU 43 - HB3 LEU 43 3.33 +/- 0.14 99.994% * 99.7285% (0.64 6.89 166.92) = 100.000% kept HN LYS+ 72 - HB3 LEU 43 17.57 +/- 1.62 0.006% * 0.2715% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.76, residual support = 21.2: QE PHE 21 - HB3 LEU 43 4.14 +/- 0.93 100.000% *100.0000% (0.25 3.76 21.18) = 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 = 2.95, residual support = 21.1: HZ PHE 21 - HB3 LEU 43 3.58 +/- 0.95 95.878% * 90.5923% (0.17 2.96 21.18) = 99.835% kept QD PHE 21 - HB3 LEU 43 6.27 +/- 0.92 4.092% * 3.4908% (0.99 0.02 21.18) = 0.164% HD22 ASN 15 - HB3 LEU 43 16.53 +/- 0.92 0.024% * 2.5405% (0.72 0.02 0.02) = 0.001% HD21 ASN 119 - HB3 LEU 43 21.45 +/- 3.39 0.006% * 3.3764% (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 = 33.0: HN HIS+ 98 - HB ILE 68 4.16 +/- 0.43 100.000% *100.0000% (0.83 4.00 33.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3702 (9.34, 1.74, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.0671, support = 4.97, residual support = 23.2: HN THR 24 - HB3 LEU 23 3.28 +/- 0.61 100.000% *100.0000% (0.07 4.97 23.18) = 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 = 9.96: HN THR 79 - HB3 ASP- 82 2.39 +/- 0.23 99.991% * 97.9978% (0.35 4.00 9.96) = 100.000% kept HN LYS+ 66 - HB3 ASP- 82 14.25 +/- 1.14 0.003% * 0.4900% (0.35 0.02 0.02) = 0.000% HN THR 79 - HB3 ASP- 36 12.94 +/- 1.47 0.006% * 0.1150% (0.08 0.02 0.02) = 0.000% HN GLU- 54 - HB3 ASP- 82 26.82 +/- 0.78 0.000% * 0.6355% (0.46 0.02 0.02) = 0.000% HN GLY 30 - HB3 ASP- 82 25.11 +/- 1.05 0.000% * 0.4030% (0.29 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 ASP- 36 20.74 +/- 1.10 0.000% * 0.1150% (0.08 0.02 0.02) = 0.000% HN GLY 30 - HB3 ASP- 36 20.72 +/- 0.72 0.000% * 0.0946% (0.07 0.02 0.02) = 0.000% HN GLU- 54 - HB3 ASP- 36 27.76 +/- 0.72 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 = 2.96, residual support = 9.96: HN THR 79 - HB2 ASP- 82 3.72 +/- 0.39 99.966% * 97.9339% (0.33 2.96 9.96) = 100.000% kept HN LYS+ 66 - HB2 ASP- 82 14.64 +/- 1.36 0.032% * 0.6624% (0.33 0.02 0.02) = 0.000% HN GLU- 54 - HB2 ASP- 82 27.50 +/- 1.17 0.001% * 0.8591% (0.43 0.02 0.02) = 0.000% HN GLY 30 - HB2 ASP- 82 25.93 +/- 1.12 0.001% * 0.5447% (0.27 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): 10 chemical-shift based assignments, quality = 0.467, support = 2.29, residual support = 19.1: O HN ASP- 115 - HB3 ASP- 115 3.53 +/- 0.41 99.952% * 96.1725% (0.47 2.29 19.06) = 100.000% kept HN LEU 67 - HB3 ASP- 115 14.97 +/- 1.89 0.029% * 0.3799% (0.21 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 115 19.73 +/- 4.30 0.012% * 0.8177% (0.45 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 ASP- 115 22.08 +/- 2.79 0.003% * 0.3799% (0.21 0.02 0.02) = 0.000% HN GLY 58 - HB3 ASP- 115 24.55 +/- 3.46 0.002% * 0.2890% (0.16 0.02 0.02) = 0.000% HN SER 49 - HB3 ASP- 115 24.43 +/- 3.19 0.002% * 0.1886% (0.10 0.02 0.02) = 0.000% HN ASN 89 - HB3 ASP- 115 30.93 +/- 2.19 0.000% * 0.3799% (0.21 0.02 0.02) = 0.000% HN GLN 16 - HB3 ASP- 115 38.19 +/- 2.43 0.000% * 0.7821% (0.44 0.02 0.02) = 0.000% HN GLU- 12 - HB3 ASP- 115 40.22 +/- 2.96 0.000% * 0.4797% (0.27 0.02 0.02) = 0.000% HN ASP- 28 - HB3 ASP- 115 32.89 +/- 2.60 0.000% * 0.1307% (0.07 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): 10 chemical-shift based assignments, quality = 0.513, support = 2.29, residual support = 19.1: O HN ASP- 115 - HB2 ASP- 115 3.03 +/- 0.52 99.975% * 96.1725% (0.51 2.29 19.06) = 100.000% kept HN THR 106 - HB2 ASP- 115 19.43 +/- 4.20 0.007% * 0.8177% (0.50 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASP- 115 14.73 +/- 1.64 0.014% * 0.3799% (0.23 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 ASP- 115 22.12 +/- 2.47 0.002% * 0.3799% (0.23 0.02 0.02) = 0.000% HN GLY 58 - HB2 ASP- 115 24.50 +/- 3.30 0.001% * 0.2890% (0.18 0.02 0.02) = 0.000% HN SER 49 - HB2 ASP- 115 24.43 +/- 3.03 0.001% * 0.1886% (0.12 0.02 0.02) = 0.000% HN ASN 89 - HB2 ASP- 115 30.77 +/- 1.98 0.000% * 0.3799% (0.23 0.02 0.02) = 0.000% HN GLN 16 - HB2 ASP- 115 38.07 +/- 2.14 0.000% * 0.7821% (0.48 0.02 0.02) = 0.000% HN GLU- 12 - HB2 ASP- 115 40.17 +/- 2.97 0.000% * 0.4797% (0.29 0.02 0.02) = 0.000% HN ASP- 28 - HB2 ASP- 115 32.65 +/- 2.40 0.000% * 0.1307% (0.08 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 2.82 +/- 0.23 100.000% * 99.1900% (0.52 2.95 19.06) = 100.000% kept HA THR 96 - HB2 ASP- 115 27.49 +/- 2.01 0.000% * 0.6225% (0.48 0.02 0.02) = 0.000% HA ILE 19 - HB2 ASP- 115 28.11 +/- 2.10 0.000% * 0.1875% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 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 2.72 +/- 0.23 100.000% * 99.1900% (0.47 2.95 19.06) = 100.000% kept HA THR 96 - HB3 ASP- 115 27.76 +/- 2.23 0.000% * 0.6225% (0.44 0.02 0.02) = 0.000% HA ILE 19 - HB3 ASP- 115 28.28 +/- 2.38 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): 2 chemical-shift based assignments, quality = 0.391, support = 2.73, residual support = 47.4: O HA PHE 34 - HB2 PHE 34 2.84 +/- 0.27 99.999% * 99.1042% (0.39 2.73 47.44) = 100.000% kept HA PHE 34 - HA1 GLY 58 21.91 +/- 1.43 0.001% * 0.8958% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3710 (7.33, 3.17, 42.79 ppm): 18 chemical-shift based assignments, quality = 0.579, support = 3.63, residual support = 47.4: O QD PHE 34 - HB3 PHE 34 2.47 +/- 0.16 92.773% * 95.7214% (0.58 3.63 47.44) = 99.965% kept QE PHE 34 - HB3 PHE 34 4.48 +/- 0.04 2.730% * 0.7258% (0.80 0.02 47.44) = 0.022% HZ2 TRP 51 - HA1 GLY 58 4.82 +/- 1.04 3.836% * 0.1937% (0.21 0.02 3.50) = 0.008% HZ PHE 34 - HB3 PHE 34 5.84 +/- 0.00 0.561% * 0.7258% (0.80 0.02 47.44) = 0.005% HN VAL 47 - HA1 GLY 58 8.34 +/- 1.06 0.086% * 0.1253% (0.14 0.02 0.02) = 0.000% HN VAL 47 - HB3 PHE 34 12.38 +/- 0.69 0.006% * 0.4695% (0.52 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 PHE 34 15.80 +/- 1.47 0.002% * 0.4402% (0.48 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 PHE 34 18.43 +/- 0.66 0.001% * 0.7258% (0.80 0.02 0.02) = 0.000% QE PHE 34 - HA1 GLY 58 15.41 +/- 1.27 0.002% * 0.1937% (0.21 0.02 0.02) = 0.000% HZ PHE 34 - HA1 GLY 58 16.35 +/- 1.54 0.001% * 0.1937% (0.21 0.02 0.02) = 0.000% QD PHE 34 - HA1 GLY 58 17.14 +/- 1.17 0.001% * 0.1406% (0.15 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 108 19.24 +/- 3.73 0.001% * 0.0456% (0.05 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 23.14 +/- 1.12 0.000% * 0.1175% (0.13 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 108 23.63 +/- 3.70 0.000% * 0.0295% (0.03 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 108 23.51 +/- 3.49 0.000% * 0.0277% (0.03 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 108 27.63 +/- 3.44 0.000% * 0.0456% (0.05 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 108 28.41 +/- 3.45 0.000% * 0.0331% (0.04 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 108 30.76 +/- 3.83 0.000% * 0.0456% (0.05 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 3711 (8.77, 3.17, 42.79 ppm): 12 chemical-shift based assignments, quality = 0.639, support = 4.07, residual support = 47.4: O HN PHE 34 - HB3 PHE 34 3.15 +/- 0.61 99.568% * 98.1692% (0.64 4.07 47.44) = 99.999% kept HN THR 95 - HB3 PHE 34 8.91 +/- 1.00 0.208% * 0.5028% (0.67 0.02 0.02) = 0.001% HN VAL 62 - HA1 GLY 58 9.68 +/- 0.75 0.196% * 0.0974% (0.13 0.02 0.02) = 0.000% HN VAL 62 - HB3 PHE 34 17.03 +/- 0.95 0.007% * 0.3651% (0.48 0.02 0.02) = 0.000% HN SER 69 - HB3 PHE 34 19.01 +/- 1.24 0.003% * 0.3894% (0.52 0.02 0.02) = 0.000% HN SER 69 - HA1 GLY 58 19.52 +/- 0.80 0.003% * 0.1039% (0.14 0.02 0.02) = 0.000% HN THR 95 - HA1 GLY 58 20.35 +/- 0.79 0.002% * 0.1342% (0.18 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 108 17.69 +/- 3.29 0.009% * 0.0245% (0.03 0.02 0.02) = 0.000% HN PHE 34 - HA1 GLY 58 21.98 +/- 1.26 0.001% * 0.1286% (0.17 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 108 22.47 +/- 3.85 0.002% * 0.0229% (0.03 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 108 29.22 +/- 4.36 0.000% * 0.0316% (0.04 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 108 33.77 +/- 3.98 0.000% * 0.0303% (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): 8 chemical-shift based assignments, quality = 0.391, support = 4.07, residual support = 47.4: O HN PHE 34 - HB2 PHE 34 3.01 +/- 0.56 99.642% * 94.6687% (0.39 4.07 47.44) = 99.997% kept HN THR 95 - HB2 PHE 34 8.68 +/- 0.83 0.194% * 0.9531% (0.80 0.02 0.02) = 0.002% HN VAL 62 - HA1 GLY 58 9.68 +/- 0.75 0.151% * 0.3638% (0.31 0.02 0.02) = 0.001% HN SER 69 - HA1 GLY 58 19.52 +/- 0.80 0.002% * 1.0881% (0.91 0.02 0.02) = 0.000% HN SER 69 - HB2 PHE 34 18.88 +/- 1.02 0.002% * 0.8817% (0.74 0.02 0.02) = 0.000% HN THR 95 - HA1 GLY 58 20.35 +/- 0.79 0.002% * 1.1761% (0.99 0.02 0.02) = 0.000% HN VAL 62 - HB2 PHE 34 17.07 +/- 1.09 0.006% * 0.2948% (0.25 0.02 0.02) = 0.000% HN PHE 34 - HA1 GLY 58 21.98 +/- 1.26 0.001% * 0.5737% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3713 (5.08, 3.17, 42.79 ppm): 3 chemical-shift based assignments, quality = 0.178, support = 2.73, residual support = 47.4: O HA PHE 34 - HB3 PHE 34 2.78 +/- 0.25 99.999% * 99.7593% (0.18 2.73 47.44) = 100.000% kept HA PHE 34 - HA1 GLY 58 21.91 +/- 1.43 0.001% * 0.1949% (0.05 0.02 0.02) = 0.000% HA PHE 34 - HE3 LYS+ 108 34.68 +/- 3.88 0.000% * 0.0459% (0.01 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): 3 chemical-shift based assignments, quality = 0.699, support = 5.31, residual support = 150.4: O HA LEU 23 - HB3 LEU 23 2.35 +/- 0.12 100.000% * 99.5191% (0.70 5.31 150.41) = 100.000% kept HA ASN 15 - HB3 LEU 23 20.36 +/- 0.48 0.000% * 0.3213% (0.60 0.02 0.02) = 0.000% HB THR 39 - HB3 LEU 23 21.45 +/- 0.80 0.000% * 0.1596% (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): 6 chemical-shift based assignments, quality = 0.699, support = 5.31, residual support = 150.4: O HA LEU 23 - HB2 LEU 23 2.97 +/- 0.07 99.654% * 99.2002% (0.70 5.31 150.41) = 100.000% kept HA LEU 23 - HB ILE 29 7.80 +/- 0.48 0.333% * 0.1400% (0.26 0.02 2.02) = 0.000% HA ASN 15 - HB ILE 29 13.99 +/- 0.55 0.009% * 0.1201% (0.22 0.02 0.02) = 0.000% HA ASN 15 - HB2 LEU 23 19.42 +/- 0.51 0.001% * 0.3208% (0.60 0.02 0.02) = 0.000% HB THR 39 - HB ILE 29 17.87 +/- 0.98 0.002% * 0.0596% (0.11 0.02 0.02) = 0.000% HB THR 39 - HB2 LEU 23 21.90 +/- 0.59 0.001% * 0.1593% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3717 (2.72, 1.93, 41.57 ppm): 10 chemical-shift based assignments, quality = 0.0904, support = 4.95, residual support = 9.44: HE3 LYS+ 20 - HB ILE 29 3.63 +/- 0.41 76.386% * 85.2268% (0.09 4.97 9.49) = 99.513% kept HB3 PHE 21 - HB ILE 29 4.94 +/- 0.77 17.969% * 1.1380% (0.30 0.02 43.60) = 0.313% HB3 PHE 21 - HB2 LEU 23 6.39 +/- 0.44 2.771% * 3.0408% (0.81 0.02 2.65) = 0.129% HE3 LYS+ 20 - HB2 LEU 23 6.58 +/- 0.56 2.631% * 0.9159% (0.24 0.02 3.77) = 0.037% HA1 GLY 58 - HB2 LEU 23 10.57 +/- 0.55 0.140% * 3.1766% (0.84 0.02 0.02) = 0.007% HA1 GLY 58 - HB ILE 29 11.47 +/- 0.92 0.100% * 1.1889% (0.31 0.02 0.02) = 0.002% HB3 ASP- 115 - HB2 LEU 23 27.42 +/- 2.59 0.001% * 2.2627% (0.60 0.02 0.02) = 0.000% HE3 LYS+ 120 - HB2 LEU 23 26.87 +/- 2.24 0.001% * 1.6034% (0.42 0.02 0.02) = 0.000% HB3 ASP- 115 - HB ILE 29 28.67 +/- 2.65 0.000% * 0.8468% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 120 - HB ILE 29 27.46 +/- 2.62 0.001% * 0.6001% (0.16 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 = 5.39, residual support = 150.4: O QD2 LEU 23 - HB3 LEU 23 2.79 +/- 0.23 99.998% * 99.6587% (0.76 5.39 150.41) = 100.000% kept QG1 VAL 122 - HB3 LEU 23 18.11 +/- 1.17 0.002% * 0.3413% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.3, residual support = 150.4: O T QD2 LEU 23 - HB2 LEU 23 2.08 +/- 0.10 92.555% * 99.3764% (0.83 5.31 150.41) = 99.988% kept T QD2 LEU 23 - HB ILE 29 3.37 +/- 0.47 7.445% * 0.1444% (0.32 0.02 2.02) = 0.012% T QG1 VAL 122 - HB2 LEU 23 19.19 +/- 1.00 0.000% * 0.3458% (0.76 0.02 0.02) = 0.000% T QG1 VAL 122 - HB ILE 29 20.25 +/- 1.39 0.000% * 0.1333% (0.29 0.02 0.02) = 0.000% Distance limit 5.47 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 = 150.4: O T QD1 LEU 23 - HB2 LEU 23 3.05 +/- 0.21 88.555% * 99.1260% (0.43 5.31 150.41) = 99.981% kept T QD1 LEU 23 - HB ILE 29 4.40 +/- 0.51 11.376% * 0.1438% (0.16 0.02 2.02) = 0.019% QG2 ILE 48 - HB2 LEU 23 12.67 +/- 0.49 0.019% * 0.2702% (0.31 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 29 10.95 +/- 0.62 0.047% * 0.1041% (0.12 0.02 0.02) = 0.000% QG2 VAL 122 - HB2 LEU 23 19.26 +/- 0.88 0.002% * 0.2568% (0.29 0.02 0.02) = 0.000% QG2 VAL 122 - HB ILE 29 20.34 +/- 0.98 0.001% * 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 12.19 +/- 0.45 100.000% *100.0000% (0.40 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.69 A, eliminated. Peak unassigned. Peak 3722 (4.58, 2.66, 41.22 ppm): 8 chemical-shift based assignments, quality = 0.506, support = 1.5, residual support = 6.46: HA LYS+ 78 - HB3 ASP- 82 4.57 +/- 0.05 99.867% * 94.9970% (0.51 1.50 6.46) = 99.999% kept HA LYS+ 72 - HB3 ASP- 82 16.48 +/- 1.02 0.050% * 1.9536% (0.78 0.02 0.02) = 0.001% HA LYS+ 78 - HB3 ASP- 36 15.64 +/- 1.43 0.073% * 0.3776% (0.15 0.02 0.02) = 0.000% HA LYS+ 72 - HB3 ASP- 36 23.97 +/- 1.47 0.005% * 0.5824% (0.23 0.02 0.02) = 0.000% HA ASP- 25 - HB3 ASP- 82 29.20 +/- 0.77 0.002% * 1.2666% (0.51 0.02 0.02) = 0.000% HA ASP- 25 - HB3 ASP- 36 30.40 +/- 0.74 0.001% * 0.3776% (0.15 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 ASP- 82 30.62 +/- 0.88 0.001% * 0.3429% (0.14 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 ASP- 36 30.39 +/- 0.86 0.001% * 0.1022% (0.04 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 = 5.61, residual support = 166.9: O T QD1 LEU 43 - HB3 LEU 43 2.19 +/- 0.26 100.000% *100.0000% (0.12 5.61 166.92) = 100.000% kept Distance limit 5.50 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 = 5.62, residual support = 166.9: O HA LEU 43 - HB3 LEU 43 2.38 +/- 0.23 100.000% * 99.5460% (0.66 5.62 166.92) = 100.000% kept HD3 PRO 104 - HB3 LEU 43 22.53 +/- 1.63 0.000% * 0.4540% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.75, residual support = 34.3: HA VAL 40 - HB3 LEU 43 3.99 +/- 0.41 98.822% * 96.3490% (0.29 3.75 34.31) = 99.992% kept HA VAL 80 - HB3 LEU 43 9.07 +/- 0.68 0.785% * 0.5654% (0.32 0.02 0.02) = 0.005% HD3 PRO 31 - HB3 LEU 43 12.20 +/- 0.75 0.180% * 1.0348% (0.59 0.02 0.02) = 0.002% HA1 GLY 30 - HB3 LEU 43 12.11 +/- 0.94 0.199% * 0.7926% (0.45 0.02 0.02) = 0.002% HA1 GLY 71 - HB3 LEU 43 18.39 +/- 1.72 0.014% * 1.2583% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3727 (3.49, 1.16, 41.79 ppm): 6 chemical-shift based assignments, quality = 0.109, support = 0.0101, residual support = 0.0101: HA1 GLY 71 - HB2 LEU 74 10.06 +/- 0.56 71.535% * 9.1491% (0.21 0.02 0.02) = 50.624% kept HA1 GLY 30 - HB2 LEU 43 13.55 +/- 1.05 13.196% * 37.2405% (0.87 0.02 0.02) = 38.010% HD3 PRO 31 - HB2 LEU 43 13.65 +/- 0.94 12.272% * 8.5911% (0.20 0.02 0.02) = 8.155% HA1 GLY 71 - HB2 LEU 43 18.57 +/- 1.28 1.967% * 13.1628% (0.31 0.02 0.02) = 2.003% HA1 GLY 30 - HB2 LEU 74 23.32 +/- 0.84 0.476% * 25.8849% (0.61 0.02 0.02) = 0.952% HD3 PRO 31 - HB2 LEU 74 22.71 +/- 0.74 0.555% * 5.9715% (0.14 0.02 0.02) = 0.256% Distance limit 5.50 A violated in 20 structures by 4.56 A, eliminated. Peak unassigned. Peak 3728 (3.49, 3.48, 42.75 ppm): 1 diagonal assignment: HA1 GLY 30 - HA1 GLY 30 (0.83) kept Peak 3729 (3.16, 3.16, 43.82 ppm): 2 diagonal assignments: HD3 ARG+ 84 - HD3 ARG+ 84 (0.57) kept HD2 ARG+ 53 - HD2 ARG+ 53 (0.12) Peak 3730 (3.71, 3.16, 43.82 ppm): 10 chemical-shift based assignments, quality = 0.72, support = 0.986, residual support = 5.67: HB3 SER 69 - HD3 ARG+ 84 4.04 +/- 0.45 85.659% * 94.9284% (0.72 0.99 5.67) = 99.947% kept HB2 TRP 51 - HD2 ARG+ 53 6.62 +/- 1.47 11.441% * 0.3251% (0.12 0.02 5.64) = 0.046% HA LYS+ 81 - HD3 ARG+ 84 11.70 +/- 0.73 0.203% * 1.4319% (0.54 0.02 0.02) = 0.004% HD2 PRO 52 - HD2 ARG+ 53 7.67 +/- 1.07 2.586% * 0.0939% (0.04 0.02 5.70) = 0.003% HA LEU 43 - HD3 ARG+ 84 18.03 +/- 2.49 0.060% * 0.5796% (0.22 0.02 0.02) = 0.000% HB2 TRP 51 - HD3 ARG+ 84 22.20 +/- 2.12 0.006% * 1.2643% (0.47 0.02 0.02) = 0.000% HA LEU 43 - HD2 ARG+ 53 15.12 +/- 1.37 0.036% * 0.1490% (0.06 0.02 0.02) = 0.000% HB3 SER 69 - HD2 ARG+ 53 20.25 +/- 1.26 0.006% * 0.4947% (0.19 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 ARG+ 84 25.00 +/- 2.07 0.002% * 0.3651% (0.14 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 53 26.45 +/- 1.24 0.001% * 0.3681% (0.14 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): 16 chemical-shift based assignments, quality = 0.643, support = 2.96, residual support = 6.46: HG3 LYS+ 78 - HB3 ASP- 82 2.65 +/- 0.66 99.872% * 93.2581% (0.64 2.96 6.46) = 99.999% kept HB VAL 122 - HB3 ASP- 82 13.40 +/- 2.86 0.058% * 0.8744% (0.89 0.02 0.02) = 0.001% HG LEU 43 - HB3 ASP- 82 13.19 +/- 0.75 0.017% * 0.8744% (0.89 0.02 0.02) = 0.000% HG LEU 43 - HB3 ASP- 36 12.01 +/- 1.25 0.029% * 0.2166% (0.22 0.02 0.02) = 0.000% HB ILE 68 - HB3 ASP- 82 15.84 +/- 0.75 0.007% * 0.8744% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 ASP- 36 15.19 +/- 1.25 0.009% * 0.1562% (0.16 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB3 ASP- 82 21.00 +/- 1.17 0.001% * 0.5130% (0.52 0.02 0.02) = 0.000% HG12 ILE 101 - HB3 ASP- 82 22.40 +/- 0.82 0.001% * 0.9000% (0.92 0.02 0.02) = 0.000% HG LEU 23 - HB3 ASP- 82 22.86 +/- 0.97 0.001% * 0.9410% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 ASP- 82 22.17 +/- 1.57 0.001% * 0.3009% (0.31 0.02 0.02) = 0.000% HB ILE 68 - HB3 ASP- 36 20.84 +/- 1.17 0.001% * 0.2166% (0.22 0.02 0.02) = 0.000% HB VAL 122 - HB3 ASP- 36 23.88 +/- 2.92 0.001% * 0.2166% (0.22 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB3 ASP- 36 21.00 +/- 1.13 0.001% * 0.1271% (0.13 0.02 0.02) = 0.000% HG LEU 23 - HB3 ASP- 36 23.34 +/- 0.84 0.001% * 0.2331% (0.24 0.02 0.02) = 0.000% HG12 ILE 101 - HB3 ASP- 36 25.51 +/- 0.80 0.000% * 0.2230% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 ASP- 36 30.59 +/- 2.48 0.000% * 0.0745% (0.08 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 3736 (1.64, 2.17, 41.26 ppm): 11 chemical-shift based assignments, quality = 0.304, support = 2.0, residual support = 6.46: HG3 LYS+ 78 - HB2 ASP- 82 2.97 +/- 0.92 98.803% * 87.2899% (0.30 2.00 6.46) = 99.991% kept HB3 MET 126 - HB2 ASP- 82 18.22 +/- 6.62 0.923% * 0.3948% (0.14 0.02 0.02) = 0.004% HB VAL 122 - HB2 ASP- 82 12.67 +/- 2.65 0.174% * 1.5521% (0.54 0.02 0.02) = 0.003% HG LEU 43 - HB2 ASP- 82 14.17 +/- 0.84 0.024% * 1.5521% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB2 ASP- 82 13.52 +/- 1.27 0.036% * 0.7898% (0.27 0.02 0.02) = 0.000% HB ILE 68 - HB2 ASP- 82 15.74 +/- 1.18 0.015% * 1.5521% (0.54 0.02 0.02) = 0.000% HB3 MET 97 - HB2 ASP- 82 15.42 +/- 1.29 0.015% * 0.5064% (0.18 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB2 ASP- 82 21.23 +/- 1.40 0.002% * 2.1375% (0.74 0.02 0.02) = 0.000% HB ILE 100 - HB2 ASP- 82 19.04 +/- 1.26 0.004% * 0.7115% (0.25 0.02 0.02) = 0.000% HG LEU 23 - HB2 ASP- 82 23.33 +/- 1.38 0.001% * 1.8582% (0.65 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 ASP- 82 22.78 +/- 1.28 0.001% * 1.6554% (0.58 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): 4 chemical-shift based assignments, quality = 0.197, support = 0.749, residual support = 3.76: T QD2 LEU 23 - HE3 LYS+ 20 4.46 +/- 0.15 96.657% * 89.1229% (0.20 0.75 3.77) = 99.837% kept T QG1 VAL 122 - HB3 ASP- 115 11.31 +/- 2.71 3.320% * 4.2063% (0.35 0.02 0.02) = 0.162% T QG1 VAL 122 - HE3 LYS+ 20 19.52 +/- 1.42 0.016% * 2.2733% (0.19 0.02 0.02) = 0.000% T QD2 LEU 23 - HB3 ASP- 115 22.56 +/- 2.14 0.007% * 4.3975% (0.37 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 3739 (0.28, 1.93, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.24, support = 5.31, residual support = 150.4: O T QD2 LEU 23 - HB2 LEU 23 2.08 +/- 0.10 100.000% * 99.6407% (0.24 5.31 150.41) = 100.000% kept T QG1 VAL 122 - HB2 LEU 23 19.19 +/- 1.00 0.000% * 0.3593% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3740 (0.28, 1.74, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.259, support = 5.39, residual support = 150.4: O QD2 LEU 23 - HB3 LEU 23 2.79 +/- 0.23 99.998% * 99.6464% (0.26 5.39 150.41) = 100.000% kept QG1 VAL 122 - HB3 LEU 23 18.11 +/- 1.17 0.002% * 0.3536% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3741 (1.93, 1.74, 41.87 ppm): 14 chemical-shift based assignments, quality = 0.247, support = 4.97, residual support = 150.4: O T HB2 LEU 23 - HB3 LEU 23 1.75 +/- 0.00 99.810% * 96.8789% (0.25 4.97 150.41) = 100.000% kept HB3 ARG+ 53 - HB3 LEU 23 5.69 +/- 0.82 0.166% * 0.1052% (0.07 0.02 0.02) = 0.000% T HB ILE 29 - HB3 LEU 23 7.34 +/- 0.60 0.021% * 0.4210% (0.27 0.02 2.02) = 0.000% HB3 GLN 102 - HB3 LEU 23 11.14 +/- 0.92 0.002% * 0.2054% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 LEU 23 12.74 +/- 1.14 0.001% * 0.1584% (0.10 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 LEU 23 14.99 +/- 1.12 0.000% * 0.3784% (0.24 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 LEU 23 13.19 +/- 1.12 0.001% * 0.1439% (0.09 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 LEU 23 18.04 +/- 1.12 0.000% * 0.2389% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LEU 23 18.13 +/- 1.22 0.000% * 0.1406% (0.09 0.02 0.02) = 0.000% HB2 PRO 112 - HB3 LEU 23 19.99 +/- 1.38 0.000% * 0.2425% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB3 LEU 23 21.81 +/- 1.29 0.000% * 0.2898% (0.18 0.02 0.02) = 0.000% HB2 PRO 116 - HB3 LEU 23 26.56 +/- 3.63 0.000% * 0.3660% (0.23 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 LEU 23 30.02 +/- 1.76 0.000% * 0.3660% (0.23 0.02 0.02) = 0.000% HB3 CYS 123 - HB3 LEU 23 25.28 +/- 1.50 0.000% * 0.0651% (0.04 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 3742 (1.75, 1.74, 41.87 ppm): 1 diagonal assignment: HB3 LEU 23 - HB3 LEU 23 (0.26) kept Peak 3743 (1.93, 1.93, 41.87 ppm): 1 diagonal assignment: HB2 LEU 23 - HB2 LEU 23 (0.23) kept Peak 3744 (1.75, 1.93, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.244, support = 4.97, residual support = 150.4: O T HB3 LEU 23 - HB2 LEU 23 1.75 +/- 0.00 99.999% * 98.7619% (0.24 4.97 150.41) = 100.000% kept HB ILE 48 - HB2 LEU 23 13.99 +/- 0.47 0.000% * 0.3633% (0.22 0.02 0.02) = 0.000% HB3 GLU- 18 - HB2 LEU 23 15.74 +/- 0.48 0.000% * 0.0902% (0.06 0.02 0.02) = 0.000% HB2 LEU 17 - HB2 LEU 23 21.67 +/- 0.33 0.000% * 0.3832% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB2 LEU 23 30.06 +/- 2.76 0.000% * 0.4015% (0.25 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 3745 (0.93, 1.62, 41.87 ppm): 15 chemical-shift based assignments, quality = 0.992, support = 5.28, residual support = 111.6: O HG12 ILE 68 - HB ILE 68 2.63 +/- 0.26 97.080% * 97.0617% (0.99 5.28 111.60) = 99.996% kept QG2 VAL 73 - HB ILE 68 6.19 +/- 1.01 1.274% * 0.1380% (0.37 0.02 16.81) = 0.002% QD1 LEU 67 - HB ILE 68 5.53 +/- 0.34 1.349% * 0.1135% (0.31 0.02 28.71) = 0.002% HG3 LYS+ 110 - HB ILE 68 11.75 +/- 2.72 0.027% * 0.3644% (0.98 0.02 0.02) = 0.000% QG1 VAL 47 - HB ILE 68 8.70 +/- 0.96 0.100% * 0.0917% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB ILE 68 11.32 +/- 1.07 0.022% * 0.3394% (0.92 0.02 0.02) = 0.000% QG2 VAL 40 - HB ILE 68 9.08 +/- 0.80 0.079% * 0.0728% (0.20 0.02 0.02) = 0.000% QG2 VAL 80 - HB ILE 68 12.46 +/- 1.35 0.012% * 0.3478% (0.94 0.02 0.02) = 0.000% QG2 VAL 87 - HB ILE 68 11.11 +/- 1.05 0.025% * 0.0728% (0.20 0.02 0.02) = 0.000% QG2 ILE 29 - HB ILE 68 11.95 +/- 0.60 0.013% * 0.1254% (0.34 0.02 0.02) = 0.000% QG1 VAL 105 - HB ILE 68 14.53 +/- 1.53 0.005% * 0.3071% (0.83 0.02 0.02) = 0.000% QD1 LEU 17 - HB ILE 68 14.09 +/- 0.70 0.005% * 0.3189% (0.86 0.02 0.02) = 0.000% QG2 VAL 105 - HB ILE 68 15.23 +/- 1.34 0.004% * 0.3297% (0.89 0.02 0.02) = 0.000% QG2 VAL 62 - HB ILE 68 13.96 +/- 0.83 0.005% * 0.1790% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB ILE 68 21.96 +/- 2.36 0.000% * 0.1380% (0.37 0.02 0.02) = 0.000% Distance limit 4.98 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 = 3.16, residual support = 37.1: O HN ASP- 28 - HB2 ASP- 28 3.52 +/- 0.30 99.766% * 97.8531% (0.71 3.16 37.15) = 99.999% kept HN VAL 99 - HB2 ASP- 28 10.24 +/- 0.90 0.215% * 0.5513% (0.63 0.02 0.02) = 0.001% HN ALA 91 - HB2 ASP- 28 16.63 +/- 0.69 0.010% * 0.8522% (0.98 0.02 0.02) = 0.000% HN ASN 89 - HB2 ASP- 28 18.46 +/- 1.62 0.006% * 0.2907% (0.33 0.02 0.02) = 0.000% HN ASN 76 - HB2 ASP- 28 22.79 +/- 1.26 0.002% * 0.2630% (0.30 0.02 0.02) = 0.000% HN GLY 114 - HB2 ASP- 28 28.59 +/- 2.04 0.000% * 0.1897% (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 = 4.47, residual support = 30.0: HN ILE 29 - HB2 ASP- 28 3.48 +/- 0.14 87.985% * 99.7579% (0.88 4.47 30.05) = 99.967% kept HN LEU 23 - HB2 ASP- 28 5.14 +/- 0.76 12.015% * 0.2421% (0.48 0.02 0.02) = 0.033% 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 = 5.64, residual support = 30.0: HN ILE 29 - HB3 ASP- 28 2.84 +/- 0.31 98.633% * 99.8081% (0.88 5.64 30.05) = 99.997% kept HN LEU 23 - HB3 ASP- 28 6.06 +/- 0.57 1.367% * 0.1919% (0.48 0.02 0.02) = 0.003% 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 = 0.147, support = 7.08, residual support = 53.2: HN GLU- 18 - HB3 LEU 17 4.21 +/- 0.06 99.423% * 99.4935% (0.15 7.08 53.21) = 99.997% kept HN GLU- 10 - HB3 LEU 17 10.78 +/- 1.52 0.577% * 0.5065% (0.27 0.02 0.02) = 0.003% 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: 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 = 2.6, residual support = 15.9: O HN ALA 93 - HA1 GLY 92 3.46 +/- 0.01 99.967% * 95.1044% (0.15 2.60 15.89) = 100.000% kept HN LYS+ 63 - HA1 GLY 114 15.59 +/- 3.50 0.032% * 0.3821% (0.08 0.02 0.02) = 0.000% HN LYS+ 63 - HA1 GLY 92 29.15 +/- 0.95 0.000% * 2.5751% (0.54 0.02 0.02) = 0.000% HN LYS+ 55 - HA1 GLY 92 27.32 +/- 0.97 0.000% * 1.5935% (0.34 0.02 0.02) = 0.000% HN LYS+ 55 - HA1 GLY 114 26.44 +/- 3.15 0.001% * 0.2365% (0.05 0.02 0.02) = 0.000% HN ALA 93 - HA1 GLY 114 33.73 +/- 2.18 0.000% * 0.1084% (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 = 2.6, residual support = 15.9: O HN ALA 93 - HA2 GLY 92 3.24 +/- 0.01 100.000% * 95.8009% (0.18 2.60 15.89) = 100.000% kept HN LYS+ 63 - HA2 GLY 92 30.46 +/- 0.95 0.000% * 2.5940% (0.62 0.02 0.02) = 0.000% HN LYS+ 55 - HA2 GLY 92 28.17 +/- 0.98 0.000% * 1.6051% (0.38 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 2.89 +/- 0.02 97.126% * 96.9315% (0.55 2.21 8.85) = 99.992% kept HN GLU- 10 - HA2 GLY 92 9.11 +/- 2.51 2.423% * 0.2518% (0.16 0.02 0.02) = 0.006% HN GLU- 18 - HA2 GLY 92 7.08 +/- 0.18 0.451% * 0.4151% (0.26 0.02 0.02) = 0.002% HN LEU 74 - HA2 GLY 92 26.16 +/- 0.86 0.000% * 0.7331% (0.46 0.02 0.02) = 0.000% HN ARG+ 53 - HA2 GLY 92 25.13 +/- 0.89 0.000% * 0.1366% (0.09 0.02 0.02) = 0.000% HN LYS+ 113 - HA2 GLY 92 34.25 +/- 1.04 0.000% * 0.5312% (0.33 0.02 0.02) = 0.000% HN GLU- 107 - HA2 GLY 92 39.01 +/- 1.83 0.000% * 1.0007% (0.63 0.02 0.02) = 0.000% Distance limit 5.31 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 = 14.6: O HN LYS+ 72 - HA1 GLY 71 3.09 +/- 0.10 99.998% * 99.4829% (0.38 3.61 14.61) = 100.000% kept HN LEU 43 - HA1 GLY 71 19.88 +/- 1.17 0.002% * 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): 9 chemical-shift based assignments, quality = 0.45, support = 5.16, residual support = 75.8: O HN LEU 67 - HB2 LEU 67 3.10 +/- 0.34 99.906% * 96.3825% (0.45 5.16 75.77) = 100.000% kept HN LYS+ 81 - HB2 LEU 67 11.49 +/- 0.61 0.046% * 0.3735% (0.45 0.02 0.02) = 0.000% HN ASP- 115 - HB2 LEU 67 15.90 +/- 2.12 0.008% * 0.7099% (0.86 0.02 0.02) = 0.000% HN SER 49 - HB2 LEU 67 13.41 +/- 0.89 0.020% * 0.1974% (0.24 0.02 0.02) = 0.000% HN ASN 89 - HB2 LEU 67 15.77 +/- 1.26 0.010% * 0.2664% (0.32 0.02 0.02) = 0.000% HN GLY 58 - HB2 LEU 67 16.46 +/- 0.78 0.005% * 0.2918% (0.35 0.02 0.02) = 0.000% HN THR 106 - HB2 LEU 67 21.64 +/- 1.49 0.002% * 0.7036% (0.85 0.02 0.02) = 0.000% HN GLN 16 - HB2 LEU 67 21.52 +/- 0.75 0.001% * 0.6158% (0.74 0.02 0.02) = 0.000% HN GLU- 12 - HB2 LEU 67 24.43 +/- 1.72 0.001% * 0.4592% (0.55 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 = 4.83, residual support = 28.7: HN ILE 68 - HB2 LEU 67 3.93 +/- 0.40 99.983% * 99.6028% (0.74 4.83 28.71) = 100.000% kept HN ASP- 36 - HB2 LEU 67 17.24 +/- 0.86 0.017% * 0.3972% (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): 9 chemical-shift based assignments, quality = 0.465, support = 4.68, residual support = 75.8: O HN LEU 67 - HB3 LEU 67 3.71 +/- 0.32 99.784% * 96.0238% (0.46 4.68 75.77) = 99.999% kept HN LYS+ 81 - HB3 LEU 67 11.80 +/- 0.59 0.109% * 0.4105% (0.46 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LEU 67 16.63 +/- 1.87 0.018% * 0.7802% (0.88 0.02 0.02) = 0.000% HN SER 49 - HB3 LEU 67 13.98 +/- 1.04 0.042% * 0.2169% (0.25 0.02 0.02) = 0.000% HN ASN 89 - HB3 LEU 67 15.04 +/- 1.06 0.027% * 0.2928% (0.33 0.02 0.02) = 0.000% HN GLY 58 - HB3 LEU 67 16.97 +/- 0.96 0.013% * 0.3208% (0.36 0.02 0.02) = 0.000% HN GLN 16 - HB3 LEU 67 20.96 +/- 0.78 0.004% * 0.6768% (0.77 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 67 21.84 +/- 1.61 0.003% * 0.7733% (0.88 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LEU 67 24.02 +/- 1.66 0.002% * 0.5047% (0.57 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): 51 chemical-shift based assignments, quality = 0.358, support = 4.43, residual support = 28.4: O T HG2 PRO 112 - HD2 PRO 112 2.84 +/- 0.12 84.144% * 90.7414% (0.36 4.43 28.41) = 99.920% kept O HB3 PRO 112 - HD2 PRO 112 3.99 +/- 0.08 11.212% * 0.3795% (0.33 0.02 28.41) = 0.056% HG3 GLU- 75 - HD2 PRO 112 4.88 +/- 0.58 4.263% * 0.4120% (0.36 0.02 5.24) = 0.023% HG3 GLU- 54 - HD2 PRO 104 9.76 +/- 1.72 0.108% * 0.3692% (0.32 0.02 0.02) = 0.001% HG3 GLU- 107 - HD2 PRO 104 11.30 +/- 1.86 0.039% * 0.3408% (0.30 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 104 10.61 +/- 0.88 0.036% * 0.1986% (0.17 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 112 11.03 +/- 1.31 0.034% * 0.2023% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 112 14.00 +/- 1.90 0.010% * 0.4120% (0.36 0.02 0.02) = 0.000% HG3 GLU- 75 - HD2 PRO 104 17.26 +/- 3.10 0.009% * 0.4172% (0.37 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 104 12.67 +/- 1.80 0.017% * 0.2049% (0.18 0.02 0.02) = 0.000% HG3 GLU- 107 - HD2 PRO 112 14.09 +/- 1.78 0.009% * 0.3365% (0.29 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 104 18.60 +/- 3.02 0.005% * 0.4144% (0.36 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 112 11.81 +/- 0.93 0.019% * 0.0933% (0.08 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 31 10.34 +/- 0.41 0.038% * 0.0329% (0.03 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 104 13.41 +/- 1.87 0.011% * 0.0944% (0.08 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 104 19.66 +/- 2.97 0.003% * 0.3844% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 112 14.72 +/- 1.04 0.005% * 0.2046% (0.18 0.02 0.02) = 0.000% HG2 GLU- 56 - HD2 PRO 104 15.69 +/- 2.52 0.006% * 0.1061% (0.09 0.02 0.02) = 0.000% HB VAL 80 - HD2 PRO 112 18.61 +/- 1.14 0.001% * 0.4194% (0.37 0.02 0.02) = 0.000% HG3 GLU- 56 - HD2 PRO 104 15.67 +/- 2.58 0.006% * 0.0745% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 112 17.24 +/- 0.96 0.002% * 0.1961% (0.17 0.02 0.02) = 0.000% HG3 GLU- 54 - HD2 PRO 112 19.42 +/- 1.49 0.001% * 0.3646% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 104 19.33 +/- 1.91 0.001% * 0.2072% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 104 24.52 +/- 4.31 0.000% * 0.4172% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 31 15.52 +/- 0.71 0.003% * 0.0469% (0.04 0.02 0.02) = 0.000% HB VAL 80 - HD2 PRO 31 17.97 +/- 1.17 0.001% * 0.0962% (0.08 0.02 0.02) = 0.000% HG3 GLU- 54 - HD2 PRO 31 17.59 +/- 1.28 0.002% * 0.0836% (0.07 0.02 0.02) = 0.000% HB3 PRO 35 - HD2 PRO 31 17.66 +/- 0.18 0.001% * 0.0923% (0.08 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 31 16.99 +/- 0.95 0.002% * 0.0450% (0.04 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 112 19.58 +/- 1.99 0.001% * 0.0648% (0.06 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 31 16.31 +/- 1.54 0.003% * 0.0149% (0.01 0.02 0.02) = 0.000% HB VAL 80 - HD2 PRO 104 28.30 +/- 1.92 0.000% * 0.4247% (0.37 0.02 0.02) = 0.000% HB3 PRO 35 - HD2 PRO 112 28.06 +/- 1.26 0.000% * 0.4022% (0.35 0.02 0.02) = 0.000% HG3 GLU- 75 - HD2 PRO 31 22.94 +/- 1.21 0.000% * 0.0945% (0.08 0.02 0.02) = 0.000% HG2 GLU- 56 - HD2 PRO 31 19.48 +/- 2.34 0.001% * 0.0240% (0.02 0.02 0.02) = 0.000% HG3 GLU- 56 - HD2 PRO 31 19.13 +/- 2.58 0.001% * 0.0169% (0.01 0.02 0.02) = 0.000% T HG2 PRO 112 - HD2 PRO 31 24.89 +/- 0.75 0.000% * 0.0939% (0.08 0.02 0.02) = 0.000% HG2 GLU- 56 - HD2 PRO 112 25.43 +/- 1.07 0.000% * 0.1048% (0.09 0.02 0.02) = 0.000% HG3 GLU- 10 - HD2 PRO 31 20.01 +/- 1.89 0.001% * 0.0215% (0.02 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 31 22.65 +/- 1.03 0.000% * 0.0464% (0.04 0.02 0.02) = 0.000% HG3 GLU- 56 - HD2 PRO 112 25.54 +/- 1.22 0.000% * 0.0736% (0.06 0.02 0.02) = 0.000% HB3 PRO 35 - HD2 PRO 104 34.39 +/- 1.85 0.000% * 0.4073% (0.36 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 31 27.12 +/- 0.83 0.000% * 0.0871% (0.08 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 112 30.32 +/- 1.20 0.000% * 0.1434% (0.13 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 31 22.38 +/- 1.06 0.000% * 0.0214% (0.02 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 104 28.81 +/- 3.06 0.000% * 0.0657% (0.06 0.02 0.02) = 0.000% HG3 GLU- 107 - HD2 PRO 31 30.24 +/- 3.27 0.000% * 0.0772% (0.07 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 104 34.21 +/- 0.87 0.000% * 0.1452% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 31 34.65 +/- 2.90 0.000% * 0.0945% (0.08 0.02 0.02) = 0.000% HG3 GLU- 10 - HD2 PRO 112 34.79 +/- 2.72 0.000% * 0.0936% (0.08 0.02 0.02) = 0.000% HG3 GLU- 10 - HD2 PRO 104 41.64 +/- 2.43 0.000% * 0.0948% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3768 (1.36, 3.46, 50.99 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 2.24, residual support = 14.3: HB3 LYS+ 20 - HD3 PRO 31 4.69 +/- 0.09 99.280% * 95.2698% (0.91 2.24 14.32) = 99.994% kept HG3 ARG+ 22 - HD3 PRO 31 12.42 +/- 0.76 0.319% * 0.7921% (0.85 0.02 0.02) = 0.003% HB3 LEU 17 - HD3 PRO 31 13.18 +/- 0.25 0.202% * 0.8411% (0.90 0.02 0.02) = 0.002% QB ALA 11 - HD3 PRO 31 14.83 +/- 1.19 0.121% * 0.8411% (0.90 0.02 0.02) = 0.001% QG2 THR 39 - HD3 PRO 31 16.75 +/- 0.92 0.051% * 0.4858% (0.52 0.02 0.02) = 0.000% HG13 ILE 68 - HD3 PRO 31 20.09 +/- 0.97 0.017% * 0.3221% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 81 - HD3 PRO 31 24.18 +/- 1.68 0.006% * 0.7921% (0.85 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 31 25.53 +/- 0.89 0.004% * 0.6558% (0.70 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 3769 (1.36, 3.58, 50.95 ppm): 16 chemical-shift based assignments, quality = 0.959, support = 2.24, residual support = 14.3: HB3 LYS+ 20 - HD2 PRO 31 3.72 +/- 0.14 99.676% * 94.2279% (0.96 2.24 14.32) = 99.998% kept HG3 ARG+ 22 - HD2 PRO 31 10.80 +/- 0.73 0.193% * 0.7835% (0.89 0.02 0.02) = 0.002% HB3 LEU 17 - HD2 PRO 31 13.60 +/- 0.28 0.042% * 0.8319% (0.95 0.02 0.02) = 0.000% QB ALA 11 - HD2 PRO 31 15.83 +/- 1.20 0.020% * 0.8319% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HD2 PRO 31 16.51 +/- 0.93 0.014% * 0.4805% (0.55 0.02 0.02) = 0.000% HG13 ILE 68 - HD2 PRO 31 18.54 +/- 0.95 0.007% * 0.3185% (0.36 0.02 0.02) = 0.000% HG13 ILE 68 - HD2 PRO 104 16.50 +/- 2.23 0.033% * 0.0631% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 81 - HD2 PRO 31 23.90 +/- 1.65 0.002% * 0.7835% (0.89 0.02 0.02) = 0.000% HG3 ARG+ 22 - HD2 PRO 104 19.08 +/- 1.61 0.006% * 0.1552% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD2 PRO 31 24.81 +/- 0.89 0.001% * 0.6486% (0.74 0.02 0.02) = 0.000% QG2 THR 39 - HD2 PRO 104 23.19 +/- 2.00 0.002% * 0.0952% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 20 - HD2 PRO 104 24.62 +/- 0.78 0.001% * 0.1667% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD2 PRO 104 27.94 +/- 2.59 0.001% * 0.1285% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 81 - HD2 PRO 104 33.10 +/- 2.40 0.000% * 0.1552% (0.18 0.02 0.02) = 0.000% HB3 LEU 17 - HD2 PRO 104 33.26 +/- 1.25 0.000% * 0.1648% (0.19 0.02 0.02) = 0.000% QB ALA 11 - HD2 PRO 104 34.70 +/- 1.38 0.000% * 0.1648% (0.19 0.02 0.02) = 0.000% Distance limit 5.34 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 = 0.151, support = 0.0195, residual support = 0.0195: HA LEU 43 - HD3 PRO 31 12.31 +/- 0.50 98.882% * 30.6236% (0.15 0.02 0.02) = 97.502% kept HD3 PRO 104 - HD3 PRO 31 26.17 +/- 0.64 1.118% * 69.3764% (0.35 0.02 0.02) = 2.498% Distance limit 4.47 A violated in 20 structures by 7.84 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 = 2.83, residual support = 5.71: HH2 TRP 51 - QD1 ILE 101 2.45 +/- 0.36 99.747% * 98.9848% (0.63 2.83 5.71) = 99.997% kept HN TRP 51 - QD1 ILE 101 7.10 +/- 0.23 0.253% * 1.0152% (0.91 0.02 5.71) = 0.003% 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 = 0.447, support = 0.0185, residual support = 0.0185: HN VAL 65 - QD1 ILE 101 10.83 +/- 1.43 91.635% * 37.7594% (0.48 0.02 0.02) = 92.725% kept HD22 ASN 119 - QD1 ILE 101 19.18 +/- 2.52 5.020% * 37.7594% (0.48 0.02 0.02) = 5.080% HN ASP- 82 - QD1 ILE 101 19.20 +/- 0.76 3.346% * 24.4811% (0.31 0.02 0.02) = 2.195% Distance limit 5.50 A violated in 20 structures by 5.33 A, eliminated. Peak unassigned. Peak 3777 (8.74, 0.55, 10.88 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 6.52, residual support = 141.4: HN ILE 101 - QD1 ILE 101 4.04 +/- 0.22 97.293% * 99.4335% (0.91 6.52 141.45) = 99.992% kept HN GLU- 56 - QD1 ILE 101 7.78 +/- 0.62 2.293% * 0.3030% (0.91 0.02 0.02) = 0.007% HN VAL 62 - QD1 ILE 101 10.56 +/- 0.92 0.363% * 0.1371% (0.41 0.02 0.02) = 0.001% HN VAL 40 - QD1 ILE 101 15.11 +/- 0.71 0.037% * 0.0414% (0.12 0.02 0.02) = 0.000% HN PHE 34 - QD1 ILE 101 17.71 +/- 0.51 0.014% * 0.0850% (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 = 4.76, residual support = 34.1: HN GLN 102 - QD1 ILE 101 3.91 +/- 0.32 99.996% * 99.8952% (0.92 4.76 34.08) = 100.000% kept HN ASP- 36 - QD1 ILE 101 21.16 +/- 0.57 0.004% * 0.1048% (0.23 0.02 0.02) = 0.000% Distance limit 5.38 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 = 0.242, support = 0.019, residual support = 0.019: HN GLU- 54 - QD1 ILE 101 4.64 +/- 0.10 96.178% * 42.5557% (0.25 0.02 0.02) = 94.909% kept HN LYS+ 66 - QD1 ILE 101 8.43 +/- 1.00 3.822% * 57.4443% (0.34 0.02 0.02) = 5.091% 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 3780 (8.82, 4.39, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.755, support = 2.86, residual support = 18.4: O HN ASN 57 - HA ASN 57 2.72 +/- 0.23 99.744% * 98.4561% (0.75 2.86 18.37) = 99.998% kept HN LYS+ 60 - HA ASN 57 7.66 +/- 0.79 0.255% * 0.7925% (0.87 0.02 0.02) = 0.002% HN LYS+ 32 - HA ASN 57 19.68 +/- 1.95 0.001% * 0.7514% (0.82 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3781 (8.23, 4.39, 54.16 ppm): 12 chemical-shift based assignments, quality = 0.755, support = 2.58, residual support = 16.2: O HN GLY 58 - HA ASN 57 2.83 +/- 0.51 99.306% * 94.5808% (0.75 2.58 16.18) = 99.994% kept HN SER 49 - HA ASN 57 7.15 +/- 1.34 0.666% * 0.8158% (0.84 0.02 0.02) = 0.006% HN VAL 105 - HA ASN 57 15.11 +/- 1.66 0.010% * 0.6460% (0.66 0.02 0.02) = 0.000% HN GLU- 45 - HA ASN 57 13.44 +/- 1.33 0.013% * 0.4447% (0.46 0.02 0.02) = 0.000% HN LEU 67 - HA ASN 57 19.06 +/- 0.71 0.002% * 0.6460% (0.66 0.02 0.02) = 0.000% HN THR 106 - HA ASN 57 18.79 +/- 2.06 0.003% * 0.1882% (0.19 0.02 0.02) = 0.000% HN VAL 94 - HA ASN 57 25.12 +/- 1.77 0.000% * 0.6769% (0.70 0.02 0.02) = 0.000% HN LYS+ 81 - HA ASN 57 26.52 +/- 1.04 0.000% * 0.6460% (0.66 0.02 0.02) = 0.000% HN ASP- 115 - HA ASN 57 24.88 +/- 3.86 0.001% * 0.1480% (0.15 0.02 0.02) = 0.000% HN LYS+ 117 - HA ASN 57 26.61 +/- 3.92 0.000% * 0.1480% (0.15 0.02 0.02) = 0.000% HN GLU- 12 - HA ASN 57 32.40 +/- 2.39 0.000% * 0.5468% (0.56 0.02 0.02) = 0.000% HN ALA 11 - HA ASN 57 33.61 +/- 2.08 0.000% * 0.5127% (0.53 0.02 0.02) = 0.000% Distance limit 4.67 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): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA2 GLY 71 - QD1 ILE 100 7.22 +/- 0.84 45.618% * 12.5280% (0.79 0.02 0.02) = 49.461% HA LYS+ 110 - QD1 ILE 100 8.93 +/- 2.28 25.379% * 13.5714% (0.85 0.02 0.02) = 29.808% HD2 PRO 59 - QD1 ILE 100 10.14 +/- 0.99 6.799% * 14.8001% (0.93 0.02 0.02) = 8.709% HA ALA 70 - QD1 ILE 100 8.52 +/- 0.74 15.549% * 3.9013% (0.25 0.02 0.02) = 5.250% HA ARG+ 53 - QD1 ILE 100 11.21 +/- 0.61 3.415% * 15.6108% (0.98 0.02 0.02) = 4.614% HA THR 46 - QD1 ILE 100 13.67 +/- 0.83 1.076% * 8.8578% (0.56 0.02 0.02) = 0.825% HB3 SER 49 - QD1 ILE 100 15.04 +/- 0.76 0.537% * 14.9064% (0.94 0.02 0.02) = 0.693% HB2 SER 88 - QD1 ILE 100 16.81 +/- 1.75 0.323% * 8.8578% (0.56 0.02 0.02) = 0.247% HA LYS+ 63 - QD1 ILE 100 14.87 +/- 1.65 0.792% * 3.4832% (0.22 0.02 0.02) = 0.239% HA VAL 87 - QD1 ILE 100 15.40 +/- 1.50 0.512% * 3.4832% (0.22 0.02 0.02) = 0.154% Peak unassigned. Peak 3784 (4.79, 0.80, 12.73 ppm): 3 chemical-shift based assignments, quality = 0.786, support = 0.02, residual support = 0.02: HA LEU 23 - QD1 ILE 100 5.68 +/- 0.88 99.529% * 43.7860% (0.79 0.02 0.02) = 99.760% kept HB THR 39 - QD1 ILE 100 17.02 +/- 1.22 0.381% * 18.6525% (0.34 0.02 0.02) = 0.163% HA ASN 15 - QD1 ILE 100 19.52 +/- 0.49 0.090% * 37.5615% (0.68 0.02 0.02) = 0.078% Distance limit 5.50 A violated in 10 structures by 0.44 A, eliminated. Peak unassigned. Peak 3785 (8.34, 0.80, 12.73 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 5.1, residual support = 25.9: HN VAL 99 - QD1 ILE 100 3.61 +/- 0.43 95.207% * 90.3821% (0.15 5.11 25.88) = 99.941% kept HN GLU- 109 - QD1 ILE 100 10.04 +/- 2.34 0.993% * 1.9164% (0.82 0.02 0.02) = 0.022% HN GLY 71 - QD1 ILE 100 7.12 +/- 0.90 2.362% * 0.5108% (0.22 0.02 0.02) = 0.014% HN ALA 103 - QD1 ILE 100 9.01 +/- 0.40 0.553% * 1.7534% (0.75 0.02 0.02) = 0.011% HN LYS+ 108 - QD1 ILE 100 10.97 +/- 2.41 0.497% * 1.1168% (0.48 0.02 0.02) = 0.006% HN ASN 76 - QD1 ILE 100 10.80 +/- 1.16 0.281% * 0.9432% (0.40 0.02 0.02) = 0.003% HN GLU- 50 - QD1 ILE 100 14.24 +/- 0.74 0.040% * 2.1703% (0.93 0.02 0.02) = 0.001% HN GLY 114 - QD1 ILE 100 13.30 +/- 1.47 0.067% * 1.2071% (0.52 0.02 0.02) = 0.001% 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 = 3.74, residual support = 21.1: HN ILE 101 - QD1 ILE 100 4.10 +/- 0.51 99.808% * 98.6530% (0.82 3.74 21.11) = 99.999% kept HN VAL 62 - QD1 ILE 100 13.91 +/- 1.21 0.122% * 0.4830% (0.75 0.02 0.02) = 0.001% HN GLU- 56 - QD1 ILE 100 15.19 +/- 0.80 0.050% * 0.5061% (0.79 0.02 0.02) = 0.000% HN PHE 34 - QD1 ILE 100 18.03 +/- 0.78 0.020% * 0.3578% (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 5.21 +/- 0.94 99.965% * 58.4191% (0.95 0.02 0.02) = 99.975% kept HN ASP- 36 - QD1 ILE 100 20.51 +/- 0.98 0.035% * 41.5809% (0.68 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 7 structures by 0.25 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3789 (9.28, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.746, support = 0.0189, residual support = 0.0189: HN LEU 23 - QD1 ILE 100 7.77 +/- 0.76 89.381% * 68.0871% (0.79 0.02 0.02) = 94.725% kept HN ILE 29 - QD1 ILE 100 11.14 +/- 0.51 10.619% * 31.9129% (0.37 0.02 0.02) = 5.275% Distance limit 5.50 A violated in 20 structures by 2.27 A, eliminated. Peak unassigned. Peak 3790 (8.24, 0.40, 14.05 ppm): 12 chemical-shift based assignments, quality = 0.911, support = 6.04, residual support = 53.0: HN SER 49 - QD1 ILE 48 4.64 +/- 0.21 43.415% * 97.7376% (0.91 6.05 53.02) = 99.877% kept HN GLU- 45 - QD1 ILE 48 4.52 +/- 0.67 51.753% * 0.0693% (0.20 0.02 16.49) = 0.084% HN GLY 58 - QD1 ILE 48 7.68 +/- 1.01 3.716% * 0.3471% (0.98 0.02 0.02) = 0.030% HN LEU 67 - QD1 ILE 48 9.52 +/- 1.35 0.880% * 0.3494% (0.99 0.02 0.02) = 0.007% HN LYS+ 81 - QD1 ILE 48 13.87 +/- 0.87 0.061% * 0.3494% (0.99 0.02 0.02) = 0.001% HN ASP- 115 - QD1 ILE 48 15.38 +/- 3.03 0.071% * 0.1704% (0.48 0.02 0.02) = 0.000% HN VAL 105 - QD1 ILE 48 14.48 +/- 1.47 0.057% * 0.1314% (0.37 0.02 0.02) = 0.000% HN THR 106 - QD1 ILE 48 17.39 +/- 2.06 0.022% * 0.1982% (0.56 0.02 0.02) = 0.000% HN VAL 94 - QD1 ILE 48 17.88 +/- 0.65 0.013% * 0.1440% (0.41 0.02 0.02) = 0.000% HN GLU- 12 - QD1 ILE 48 22.53 +/- 1.33 0.004% * 0.3379% (0.95 0.02 0.02) = 0.000% HN GLN 16 - QD1 ILE 48 20.68 +/- 0.75 0.005% * 0.0780% (0.22 0.02 0.02) = 0.000% HN ALA 11 - QD1 ILE 48 23.32 +/- 0.95 0.003% * 0.0873% (0.25 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): 8 chemical-shift based assignments, quality = 0.273, support = 2.94, residual support = 33.0: T HB3 HIS+ 98 - QD1 ILE 68 4.55 +/- 0.26 93.308% * 97.1119% (0.27 2.94 33.03) = 99.977% kept HD3 ARG+ 84 - QD1 ILE 68 8.66 +/- 0.86 2.480% * 0.5374% (0.22 0.02 0.02) = 0.015% HE3 LYS+ 72 - QD1 ILE 68 8.43 +/- 0.87 2.942% * 0.1382% (0.06 0.02 7.58) = 0.004% HD2 ARG+ 53 - QD1 ILE 68 13.08 +/- 1.23 0.204% * 0.8180% (0.34 0.02 0.02) = 0.002% HE3 LYS+ 108 - QD1 ILE 68 11.93 +/- 2.76 0.817% * 0.1576% (0.07 0.02 0.02) = 0.001% HA1 GLY 58 - QD1 ILE 68 13.45 +/- 1.08 0.161% * 0.2259% (0.09 0.02 0.02) = 0.000% HB3 PHE 34 - QD1 ILE 68 16.76 +/- 0.86 0.041% * 0.8532% (0.35 0.02 0.02) = 0.000% HE3 LYS+ 117 - QD1 ILE 68 17.51 +/- 2.22 0.046% * 0.1576% (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): 8 chemical-shift based assignments, quality = 0.792, support = 2.23, residual support = 40.3: HB3 PHE 34 - QD1 ILE 19 3.52 +/- 0.79 98.437% * 98.3848% (0.79 2.23 40.32) = 99.996% kept HD3 ARG+ 84 - QD1 ILE 19 12.26 +/- 2.01 0.265% * 1.0910% (0.98 0.02 0.02) = 0.003% HD3 ARG+ 84 - QD1 ILE 68 8.66 +/- 0.86 1.087% * 0.0632% (0.06 0.02 0.02) = 0.001% HA1 GLY 58 - QD1 ILE 19 15.86 +/- 0.81 0.021% * 0.2177% (0.20 0.02 0.02) = 0.000% HD2 ARG+ 53 - QD1 ILE 19 15.50 +/- 1.07 0.023% * 0.1698% (0.15 0.02 0.02) = 0.000% HD2 ARG+ 53 - QD1 ILE 68 13.08 +/- 1.23 0.087% * 0.0098% (0.01 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 ILE 68 13.45 +/- 1.08 0.067% * 0.0126% (0.01 0.02 0.02) = 0.000% HB3 PHE 34 - QD1 ILE 68 16.76 +/- 0.86 0.013% * 0.0510% (0.05 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): 12 chemical-shift based assignments, quality = 0.826, support = 2.23, residual support = 40.3: HB2 PHE 34 - QD1 ILE 19 3.32 +/- 0.63 83.617% * 95.8355% (0.83 2.23 40.32) = 99.994% kept T HE2 LYS+ 20 - QD1 ILE 19 9.23 +/- 0.67 0.317% * 1.0257% (0.99 0.02 24.55) = 0.004% HG2 PRO 112 - QD1 ILE 68 4.75 +/- 0.62 15.904% * 0.0083% (0.01 0.02 0.02) = 0.002% HA1 GLY 58 - QD1 ILE 19 15.86 +/- 0.81 0.009% * 1.0252% (0.99 0.02 0.02) = 0.000% HB2 ASP- 25 - QD1 ILE 19 17.63 +/- 0.95 0.006% * 0.9489% (0.91 0.02 0.02) = 0.000% HE2 LYS+ 20 - QD1 ILE 68 12.54 +/- 1.05 0.044% * 0.0594% (0.06 0.02 0.02) = 0.000% HB2 ASP- 25 - QD1 ILE 68 12.65 +/- 0.86 0.042% * 0.0549% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 ILE 68 13.45 +/- 1.08 0.026% * 0.0594% (0.06 0.02 0.02) = 0.000% HG2 MET 118 - QD1 ILE 19 21.80 +/- 2.64 0.002% * 0.7464% (0.72 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 19 16.73 +/- 0.81 0.007% * 0.1434% (0.14 0.02 0.02) = 0.000% HG2 MET 118 - QD1 ILE 68 14.21 +/- 1.48 0.021% * 0.0432% (0.04 0.02 0.02) = 0.000% HB2 PHE 34 - QD1 ILE 68 16.66 +/- 0.81 0.006% * 0.0497% (0.05 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): 32 chemical-shift based assignments, quality = 0.623, support = 0.0129, residual support = 0.0129: HB VAL 80 - QD1 ILE 19 6.19 +/- 1.06 15.045% * 9.0277% (0.97 0.02 0.02) = 64.295% kept HG2 PRO 112 - QD1 ILE 68 4.75 +/- 0.62 48.241% * 0.5204% (0.06 0.02 0.02) = 11.884% HB3 PRO 35 - QD1 ILE 19 7.85 +/- 0.47 2.704% * 8.7750% (0.94 0.02 0.02) = 11.232% HG3 GLU- 75 - QD1 ILE 68 5.57 +/- 0.92 22.194% * 0.5045% (0.05 0.02 0.95) = 5.300% HB2 LYS+ 44 - QD1 ILE 19 8.58 +/- 0.69 1.631% * 3.7864% (0.41 0.02 0.02) = 2.923% HB3 ASN 15 - QD1 ILE 19 9.21 +/- 0.61 0.904% * 3.7864% (0.41 0.02 0.02) = 1.620% HB3 PRO 112 - QD1 ILE 68 6.50 +/- 0.74 6.929% * 0.4506% (0.05 0.02 0.02) = 1.478% HG3 GLU- 10 - QD1 ILE 19 13.02 +/- 1.98 0.295% * 2.5607% (0.27 0.02 0.02) = 0.357% HG3 GLU- 75 - QD1 ILE 19 14.85 +/- 1.09 0.056% * 8.7124% (0.94 0.02 0.02) = 0.230% HG2 PRO 112 - QD1 ILE 19 16.73 +/- 0.81 0.025% * 8.9877% (0.96 0.02 0.02) = 0.106% HA1 GLY 58 - QD1 ILE 19 15.86 +/- 0.81 0.036% * 4.2628% (0.46 0.02 0.02) = 0.073% HG3 GLU- 54 - QD1 ILE 19 18.10 +/- 0.98 0.017% * 8.5020% (0.91 0.02 0.02) = 0.068% HG2 GLU- 64 - QD1 ILE 19 16.43 +/- 0.88 0.029% * 4.6002% (0.49 0.02 0.02) = 0.063% HB2 LYS+ 44 - QD1 ILE 68 10.71 +/- 1.09 0.545% * 0.2192% (0.02 0.02 0.02) = 0.057% HG2 GLU- 64 - QD1 ILE 68 10.71 +/- 1.11 0.437% * 0.2664% (0.03 0.02 0.02) = 0.055% HB3 PRO 112 - QD1 ILE 19 18.42 +/- 0.95 0.014% * 7.7813% (0.84 0.02 0.02) = 0.052% HG3 GLU- 64 - QD1 ILE 19 16.07 +/- 0.81 0.034% * 2.1496% (0.23 0.02 0.02) = 0.034% HB VAL 80 - QD1 ILE 68 13.09 +/- 0.83 0.123% * 0.5227% (0.06 0.02 0.02) = 0.030% HG3 GLU- 107 - QD1 ILE 68 13.71 +/- 1.63 0.101% * 0.4626% (0.05 0.02 0.02) = 0.022% HG3 GLU- 64 - QD1 ILE 68 11.19 +/- 0.74 0.331% * 0.1245% (0.01 0.02 0.02) = 0.020% HB3 LYS+ 117 - QD1 ILE 19 23.54 +/- 2.72 0.004% * 8.7124% (0.94 0.02 0.02) = 0.018% HG3 GLU- 54 - QD1 ILE 68 14.94 +/- 1.37 0.069% * 0.4923% (0.05 0.02 0.02) = 0.016% HG2 GLU- 56 - QD1 ILE 19 19.61 +/- 1.81 0.011% * 2.8427% (0.31 0.02 0.02) = 0.015% HA1 GLY 58 - QD1 ILE 68 13.45 +/- 1.08 0.122% * 0.2468% (0.03 0.02 0.02) = 0.014% HG3 GLU- 56 - QD1 ILE 19 19.60 +/- 1.97 0.012% * 2.0505% (0.22 0.02 0.02) = 0.012% HB3 LYS+ 117 - QD1 ILE 68 15.35 +/- 1.78 0.051% * 0.5045% (0.05 0.02 0.02) = 0.012% HG3 GLU- 107 - QD1 ILE 19 25.55 +/- 1.87 0.002% * 7.9891% (0.86 0.02 0.02) = 0.008% HB3 PRO 35 - QD1 ILE 68 20.63 +/- 1.03 0.008% * 0.5081% (0.05 0.02 0.02) = 0.002% HG2 GLU- 56 - QD1 ILE 68 20.23 +/- 1.23 0.010% * 0.1646% (0.02 0.02 0.02) = 0.001% HB3 ASN 15 - QD1 ILE 68 20.91 +/- 0.46 0.007% * 0.2192% (0.02 0.02 0.02) = 0.001% HG3 GLU- 56 - QD1 ILE 68 20.21 +/- 1.34 0.010% * 0.1187% (0.01 0.02 0.02) = 0.001% HG3 GLU- 10 - QD1 ILE 68 25.01 +/- 2.17 0.003% * 0.1483% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 16 structures by 0.88 A, eliminated. Peak unassigned. Peak 3795 (2.77, 0.73, 14.31 ppm): 3 chemical-shift based assignments, quality = 0.186, support = 0.0122, residual support = 0.0122: HB2 ASN 119 - QD1 ILE 68 11.55 +/- 1.78 51.685% * 40.1636% (0.31 0.02 0.02) = 60.840% kept HA1 GLY 58 - QD1 ILE 68 13.45 +/- 1.08 21.455% * 50.1499% (0.38 0.02 0.02) = 31.535% T HE3 LYS+ 20 - QD1 ILE 68 12.89 +/- 0.93 26.860% * 9.6866% (0.07 0.02 0.02) = 7.625% Distance limit 5.50 A violated in 20 structures by 6.05 A, eliminated. Peak unassigned. Peak 3796 (1.38, 0.73, 14.31 ppm): 13 chemical-shift based assignments, quality = 0.423, support = 4.18, residual support = 111.6: O HG13 ILE 68 - QD1 ILE 68 2.14 +/- 0.01 94.379% * 97.3000% (0.42 4.18 111.60) = 99.991% kept HG13 ILE 100 - QD1 ILE 68 4.17 +/- 0.97 5.106% * 0.1465% (0.13 0.02 0.02) = 0.008% HG LEU 67 - QD1 ILE 68 5.49 +/- 0.71 0.498% * 0.1320% (0.12 0.02 28.71) = 0.001% HG3 ARG+ 22 - QD1 ILE 68 10.37 +/- 0.85 0.008% * 0.1320% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 78 - QD1 ILE 68 12.65 +/- 0.55 0.002% * 0.4257% (0.39 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 68 13.19 +/- 0.81 0.002% * 0.4704% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD1 ILE 68 13.85 +/- 0.90 0.001% * 0.3070% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD1 ILE 68 14.24 +/- 0.52 0.001% * 0.2687% (0.24 0.02 0.02) = 0.000% QB ALA 93 - QD1 ILE 68 14.85 +/- 0.41 0.001% * 0.1465% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 81 - QD1 ILE 68 16.39 +/- 0.82 0.000% * 0.1320% (0.12 0.02 0.02) = 0.000% QB ALA 37 - QD1 ILE 68 15.51 +/- 1.15 0.001% * 0.0732% (0.07 0.02 0.02) = 0.000% HB3 LEU 17 - QD1 ILE 68 17.84 +/- 0.45 0.000% * 0.1781% (0.16 0.02 0.02) = 0.000% QB ALA 11 - QD1 ILE 68 21.59 +/- 0.89 0.000% * 0.2879% (0.26 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3797 (1.63, 0.73, 14.31 ppm): 9 chemical-shift based assignments, quality = 0.408, support = 4.62, residual support = 111.6: O HB ILE 68 - QD1 ILE 68 2.91 +/- 0.41 97.029% * 97.5247% (0.41 4.63 111.60) = 99.990% kept HB VAL 122 - QD1 ILE 68 6.55 +/- 0.83 1.407% * 0.4217% (0.41 0.02 0.02) = 0.006% HG2 LYS+ 110 - QD1 ILE 68 7.58 +/- 1.81 1.254% * 0.1673% (0.16 0.02 0.02) = 0.002% HG12 ILE 101 - QD1 ILE 68 9.18 +/- 0.87 0.113% * 0.4302% (0.42 0.02 0.02) = 0.001% HB3 ARG+ 22 - QD1 ILE 68 9.63 +/- 0.91 0.105% * 0.1999% (0.19 0.02 0.02) = 0.000% HG LEU 23 - QD1 ILE 68 10.97 +/- 1.05 0.040% * 0.4419% (0.43 0.02 0.02) = 0.000% HG LEU 43 - QD1 ILE 68 11.76 +/- 1.06 0.028% * 0.4217% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 ILE 68 12.34 +/- 0.63 0.024% * 0.3237% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 68 19.10 +/- 0.93 0.001% * 0.0688% (0.07 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3798 (2.20, 0.83, 15.60 ppm): 40 chemical-shift based assignments, quality = 0.551, support = 0.831, residual support = 1.31: HG3 GLN 16 - QG1 VAL 13 4.21 +/- 0.61 33.763% * 58.3102% (0.85 1.28 2.01) = 65.176% kept HG2 GLN 16 - QG1 VAL 13 3.98 +/- 0.94 50.507% * 20.7318% (0.51 0.75 2.01) = 34.665% HB VAL 99 - QD1 ILE 29 6.93 +/- 0.47 1.876% * 0.6459% (0.60 0.02 0.02) = 0.040% HB2 GLU- 50 - QD1 ILE 29 6.77 +/- 0.82 2.798% * 0.3996% (0.37 0.02 0.02) = 0.037% HB3 PRO 52 - QD1 ILE 29 5.84 +/- 0.83 7.618% * 0.1441% (0.13 0.02 0.02) = 0.036% HG3 GLU- 18 - QG1 VAL 13 7.11 +/- 1.01 1.724% * 0.3254% (0.30 0.02 0.02) = 0.019% HA1 GLY 58 - QD1 ILE 29 8.15 +/- 0.74 0.743% * 0.3645% (0.34 0.02 0.02) = 0.009% HG3 MET 97 - QD1 ILE 29 9.69 +/- 1.56 0.448% * 0.5183% (0.48 0.02 0.02) = 0.008% HB3 PRO 35 - QG1 VAL 13 10.80 +/- 0.90 0.196% * 0.7610% (0.70 0.02 0.02) = 0.005% HG3 GLU- 18 - QD1 ILE 29 11.45 +/- 0.76 0.099% * 0.3287% (0.30 0.02 0.02) = 0.001% HG2 GLU- 64 - QD1 ILE 29 13.99 +/- 0.96 0.029% * 1.0545% (0.98 0.02 0.02) = 0.001% HG3 GLU- 64 - QD1 ILE 29 13.79 +/- 1.21 0.033% * 0.8213% (0.76 0.02 0.02) = 0.001% HG2 GLN 102 - QD1 ILE 29 12.68 +/- 1.03 0.056% * 0.3632% (0.34 0.02 0.02) = 0.001% HB3 PRO 35 - QD1 ILE 29 16.86 +/- 1.25 0.011% * 0.7686% (0.71 0.02 0.02) = 0.000% HG3 GLN 102 - QD1 ILE 29 13.50 +/- 0.51 0.033% * 0.2371% (0.22 0.02 0.02) = 0.000% HG3 GLN 16 - QD1 ILE 29 17.36 +/- 1.16 0.008% * 0.9237% (0.85 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 29 18.10 +/- 0.79 0.006% * 1.0577% (0.98 0.02 0.02) = 0.000% HB3 PRO 104 - QD1 ILE 29 17.47 +/- 0.82 0.008% * 0.6029% (0.56 0.02 0.02) = 0.000% HG2 GLN 16 - QD1 ILE 29 17.51 +/- 1.12 0.007% * 0.5602% (0.52 0.02 0.02) = 0.000% HG3 MET 97 - QG1 VAL 13 17.44 +/- 0.97 0.007% * 0.5132% (0.47 0.02 0.02) = 0.000% HB3 GLU- 75 - QD1 ILE 29 16.35 +/- 0.82 0.010% * 0.2140% (0.20 0.02 0.02) = 0.000% HB VAL 99 - QG1 VAL 13 20.92 +/- 1.21 0.002% * 0.6394% (0.59 0.02 0.02) = 0.000% HB2 ASP- 82 - QD1 ILE 29 20.13 +/- 1.32 0.003% * 0.3996% (0.37 0.02 0.02) = 0.000% HB2 GLU- 50 - QG1 VAL 13 19.94 +/- 0.79 0.003% * 0.3957% (0.37 0.02 0.02) = 0.000% HG3 GLU- 109 - QD1 ILE 29 20.44 +/- 3.09 0.005% * 0.1643% (0.15 0.02 0.02) = 0.000% HB2 ASP- 82 - QG1 VAL 13 22.42 +/- 1.27 0.002% * 0.3957% (0.37 0.02 0.02) = 0.000% HG2 GLU- 64 - QG1 VAL 13 27.82 +/- 0.99 0.000% * 1.0440% (0.97 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 13 28.02 +/- 1.10 0.000% * 1.0472% (0.97 0.02 0.02) = 0.000% HG2 MET 126 - QD1 ILE 29 29.08 +/- 2.60 0.000% * 1.0554% (0.98 0.02 0.02) = 0.000% HG3 GLU- 64 - QG1 VAL 13 27.42 +/- 1.04 0.000% * 0.8132% (0.75 0.02 0.02) = 0.000% HA1 GLY 58 - QG1 VAL 13 25.44 +/- 1.28 0.001% * 0.3609% (0.33 0.02 0.02) = 0.000% HG3 MET 126 - QD1 ILE 29 28.98 +/- 2.46 0.000% * 0.6459% (0.60 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 13 22.48 +/- 1.47 0.002% * 0.1427% (0.13 0.02 0.02) = 0.000% HG2 MET 126 - QG1 VAL 13 34.83 +/- 5.35 0.000% * 1.0449% (0.97 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 13 27.97 +/- 1.49 0.000% * 0.3596% (0.33 0.02 0.02) = 0.000% HG3 MET 126 - QG1 VAL 13 34.72 +/- 5.62 0.000% * 0.6394% (0.59 0.02 0.02) = 0.000% HB3 GLU- 75 - QG1 VAL 13 26.64 +/- 1.00 0.001% * 0.2119% (0.20 0.02 0.02) = 0.000% HG3 GLN 102 - QG1 VAL 13 28.63 +/- 1.23 0.000% * 0.2347% (0.22 0.02 0.02) = 0.000% HB3 PRO 104 - QG1 VAL 13 34.52 +/- 1.11 0.000% * 0.5969% (0.55 0.02 0.02) = 0.000% HG3 GLU- 109 - QG1 VAL 13 34.16 +/- 3.16 0.000% * 0.1627% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3799 (2.39, 0.83, 15.60 ppm): 12 chemical-shift based assignments, quality = 0.963, support = 3.58, residual support = 30.0: HB3 ASP- 28 - QD1 ILE 29 5.52 +/- 0.92 54.326% * 95.5961% (0.97 3.59 30.05) = 99.738% kept HB3 GLU- 50 - QD1 ILE 29 5.80 +/- 0.90 40.733% * 0.2860% (0.52 0.02 0.02) = 0.224% HA1 GLY 58 - QD1 ILE 29 8.15 +/- 0.74 3.961% * 0.3899% (0.71 0.02 0.02) = 0.030% HB3 PRO 35 - QG1 VAL 13 10.80 +/- 0.90 0.771% * 0.4394% (0.80 0.02 0.02) = 0.007% HB3 ASP- 28 - QG1 VAL 13 16.03 +/- 1.42 0.069% * 0.5275% (0.96 0.02 0.02) = 0.001% HB3 PRO 35 - QD1 ILE 29 16.86 +/- 1.25 0.050% * 0.4438% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 78 - QD1 ILE 29 18.55 +/- 1.26 0.027% * 0.4541% (0.82 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 29 18.10 +/- 0.79 0.029% * 0.3742% (0.68 0.02 0.02) = 0.000% HB3 GLU- 50 - QG1 VAL 13 19.01 +/- 0.80 0.022% * 0.2832% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 78 - QG1 VAL 13 23.01 +/- 1.20 0.007% * 0.4495% (0.81 0.02 0.02) = 0.000% HA1 GLY 58 - QG1 VAL 13 25.44 +/- 1.28 0.004% * 0.3860% (0.70 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 13 28.02 +/- 1.10 0.002% * 0.3704% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.44 A, kept. Peak 3800 (2.76, 0.83, 15.60 ppm): 6 chemical-shift based assignments, quality = 0.336, support = 2.09, residual support = 9.48: HE3 LYS+ 20 - QD1 ILE 29 4.71 +/- 0.18 95.816% * 91.9547% (0.34 2.10 9.49) = 99.890% kept HA1 GLY 58 - QD1 ILE 29 8.15 +/- 0.74 4.101% * 2.3535% (0.90 0.02 0.02) = 0.109% HE3 LYS+ 20 - QG1 VAL 13 16.15 +/- 1.30 0.069% * 0.8691% (0.33 0.02 0.02) = 0.001% HB2 ASN 119 - QD1 ILE 29 23.09 +/- 1.93 0.008% * 1.2526% (0.48 0.02 0.02) = 0.000% HA1 GLY 58 - QG1 VAL 13 25.44 +/- 1.28 0.004% * 2.3301% (0.89 0.02 0.02) = 0.000% HB2 ASN 119 - QG1 VAL 13 30.99 +/- 2.04 0.001% * 1.2401% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3801 (7.21, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.934, support = 2.48, residual support = 11.1: HN TRP 51 - QD1 ILE 29 4.80 +/- 0.41 73.020% * 97.8919% (0.94 2.49 11.12) = 99.733% kept HH2 TRP 51 - QD1 ILE 29 5.84 +/- 0.47 26.961% * 0.7081% (0.84 0.02 11.12) = 0.266% HN TRP 51 - QG1 VAL 13 20.86 +/- 0.83 0.011% * 0.7373% (0.88 0.02 0.02) = 0.000% HH2 TRP 51 - QG1 VAL 13 22.12 +/- 1.09 0.008% * 0.6627% (0.79 0.02 0.02) = 0.000% 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 = 2.42, residual support = 43.6: QD PHE 21 - QD1 ILE 29 3.48 +/- 0.97 83.487% * 96.1966% (0.90 2.42 43.60) = 99.917% kept HD22 ASN 15 - QG1 VAL 13 5.96 +/- 1.25 14.387% * 0.4245% (0.48 0.02 4.27) = 0.076% HZ PHE 21 - QD1 ILE 29 6.48 +/- 1.08 2.045% * 0.2661% (0.30 0.02 43.60) = 0.007% QD PHE 21 - QG1 VAL 13 15.08 +/- 0.90 0.024% * 0.7448% (0.84 0.02 0.02) = 0.000% HD22 ASN 15 - QD1 ILE 29 14.00 +/- 0.79 0.038% * 0.4536% (0.51 0.02 0.02) = 0.000% HZ PHE 21 - QG1 VAL 13 16.14 +/- 0.99 0.014% * 0.2490% (0.28 0.02 0.02) = 0.000% HD21 ASN 119 - QD1 ILE 29 22.42 +/- 2.60 0.004% * 0.8602% (0.97 0.02 0.02) = 0.000% HD21 ASN 119 - QG1 VAL 13 30.24 +/- 2.47 0.000% * 0.8051% (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 = 1.43, residual support = 11.1: HZ3 TRP 51 - QD1 ILE 29 4.28 +/- 0.56 99.846% * 95.7879% (0.84 1.43 11.12) = 99.998% kept QE TYR 83 - QD1 ILE 29 13.59 +/- 0.92 0.128% * 1.5289% (0.96 0.02 0.02) = 0.002% QE TYR 83 - QG1 VAL 13 19.07 +/- 1.17 0.016% * 1.4309% (0.90 0.02 0.02) = 0.000% HZ3 TRP 51 - QG1 VAL 13 20.29 +/- 1.07 0.011% * 1.2523% (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 = 4.92, residual support = 67.7: HN ILE 29 - QD1 ILE 29 3.50 +/- 0.64 94.566% * 99.3061% (0.67 4.92 67.76) = 99.991% kept HN LEU 23 - QD1 ILE 29 5.89 +/- 0.92 5.416% * 0.1633% (0.27 0.02 2.02) = 0.009% HN ILE 29 - QG1 VAL 13 16.50 +/- 1.25 0.013% * 0.3777% (0.62 0.02 0.02) = 0.000% HN LEU 23 - QG1 VAL 13 19.87 +/- 1.36 0.004% * 0.1529% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.74, residual support = 16.5: HA GLU- 45 - QG2 ILE 48 3.34 +/- 0.36 99.870% * 95.2615% (0.81 2.74 16.49) = 99.999% kept HB3 SER 77 - QG2 ILE 48 12.86 +/- 1.81 0.061% * 0.5868% (0.68 0.02 0.02) = 0.000% HB3 SER 27 - QG2 ILE 48 15.15 +/- 1.39 0.014% * 0.6886% (0.80 0.02 0.02) = 0.000% HD3 PRO 35 - QG2 ILE 48 15.01 +/- 0.85 0.015% * 0.6094% (0.71 0.02 0.02) = 0.000% HA2 GLY 114 - QG2 ILE 48 17.17 +/- 3.11 0.014% * 0.5868% (0.68 0.02 0.02) = 0.000% HD2 PRO 116 - QG2 ILE 48 17.77 +/- 3.40 0.009% * 0.5625% (0.65 0.02 0.02) = 0.000% HD2 PRO 86 - QG2 ILE 48 18.81 +/- 1.66 0.004% * 0.5101% (0.59 0.02 0.02) = 0.000% HB2 SER 85 - QG2 ILE 48 19.45 +/- 1.45 0.003% * 0.5625% (0.65 0.02 0.02) = 0.000% HB3 SER 88 - QG2 ILE 48 22.02 +/- 1.95 0.002% * 0.5369% (0.62 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 ILE 48 18.96 +/- 3.83 0.008% * 0.0951% (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 = 0.408, support = 1.86, residual support = 27.9: HB2 SER 49 - QG2 ILE 48 3.28 +/- 0.60 33.924% * 67.7361% (0.77 3.54 53.02) = 52.712% kept T HB3 SER 49 - QG2 ILE 48 2.79 +/- 0.38 66.069% * 31.2009% (0.34 3.75 53.02) = 47.288% HB THR 38 - QG2 ILE 48 13.60 +/- 0.53 0.005% * 0.4041% (0.82 0.02 0.02) = 0.000% HA VAL 125 - QG2 ILE 48 23.85 +/- 3.35 0.000% * 0.3970% (0.80 0.02 0.02) = 0.000% HB3 SER 85 - QG2 ILE 48 19.53 +/- 1.61 0.001% * 0.2620% (0.53 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 = 0.911, support = 1.09, residual support = 3.56: T QE PHE 21 - QG2 ILE 19 2.55 +/- 0.54 99.304% * 98.4642% (0.91 1.09 3.56) = 99.989% kept QD TYR 83 - QG2 ILE 19 7.64 +/- 0.90 0.696% * 1.5358% (0.77 0.02 0.02) = 0.011% Distance limit 5.50 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 = 0.959, support = 1.66, residual support = 3.55: QD PHE 21 - QG2 ILE 19 3.41 +/- 0.42 48.997% * 97.7971% (0.96 1.66 3.56) = 99.780% kept HZ PHE 21 - QG2 ILE 19 3.40 +/- 0.54 50.967% * 0.2067% (0.17 0.02 3.56) = 0.219% HD22 ASN 15 - QG2 ILE 19 11.93 +/- 0.56 0.033% * 0.8571% (0.70 0.02 0.02) = 0.001% HD21 ASN 119 - QG2 ILE 19 18.10 +/- 2.39 0.003% * 1.1391% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.96, residual support = 13.0: HB THR 95 - QG2 ILE 19 4.07 +/- 0.41 98.364% * 98.4510% (0.73 2.96 13.03) = 99.991% kept HA THR 38 - QG2 ILE 19 8.82 +/- 0.63 1.301% * 0.4825% (0.53 0.02 0.02) = 0.006% HA1 GLY 92 - QG2 ILE 19 11.05 +/- 0.15 0.274% * 0.8850% (0.96 0.02 0.02) = 0.002% HA VAL 13 - QG2 ILE 19 14.39 +/- 0.67 0.062% * 0.1815% (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): 3 chemical-shift based assignments, quality = 0.797, support = 0.0169, residual support = 0.0169: HA LEU 23 - QB ALA 70 13.19 +/- 0.84 77.138% * 47.5311% (0.94 0.02 0.02) = 84.574% kept HB THR 39 - QB ALA 70 18.06 +/- 1.26 13.523% * 42.7221% (0.85 0.02 0.02) = 13.326% HA ASN 15 - QB ALA 70 18.84 +/- 0.82 9.339% * 9.7468% (0.19 0.02 0.02) = 2.100% Distance limit 5.50 A violated in 20 structures by 7.69 A, eliminated. Peak unassigned. Peak 3811 (4.99, 1.48, 17.39 ppm): 5 chemical-shift based assignments, quality = 0.968, support = 2.38, residual support = 2.36: HA SER 69 - QB ALA 70 4.01 +/- 0.06 92.493% * 98.0175% (0.97 2.38 2.36) = 99.952% kept HA ILE 68 - QB ALA 70 6.55 +/- 0.13 4.900% * 0.6344% (0.75 0.02 0.02) = 0.034% HA MET 97 - QB ALA 70 7.47 +/- 0.68 2.577% * 0.4700% (0.55 0.02 0.02) = 0.013% HA PRO 31 - QB ALA 70 16.78 +/- 0.66 0.018% * 0.6933% (0.82 0.02 0.02) = 0.000% HA ALA 33 - QB ALA 70 17.90 +/- 0.75 0.012% * 0.1848% (0.22 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 = 2.12, residual support = 2.12: HN LYS+ 72 - QB ALA 70 3.62 +/- 0.18 99.953% * 97.9423% (0.44 2.12 2.12) = 100.000% kept HN LEU 43 - QB ALA 70 16.68 +/- 0.95 0.012% * 1.6500% (0.78 0.02 0.02) = 0.000% HN MET 126 - QB ALA 70 16.00 +/- 3.80 0.036% * 0.4078% (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 = 3.76, residual support = 15.7: HN GLY 71 - QB ALA 70 3.17 +/- 0.76 99.978% * 99.2393% (0.90 3.76 15.73) = 100.000% kept HN LYS+ 108 - QB ALA 70 17.63 +/- 1.83 0.006% * 0.3698% (0.63 0.02 0.02) = 0.000% HN GLU- 109 - QB ALA 70 16.12 +/- 1.69 0.011% * 0.1764% (0.30 0.02 0.02) = 0.000% HN ALA 103 - QB ALA 70 18.36 +/- 0.67 0.005% * 0.2145% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3814 (9.51, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 2.95, residual support = 14.5: O HN ALA 70 - QB ALA 70 2.80 +/- 0.09 99.999% * 98.6398% (0.37 2.95 14.52) = 100.000% kept HE1 TRP 51 - QB ALA 70 18.63 +/- 0.74 0.001% * 1.3602% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 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 7.66 +/- 0.51 100.000% *100.0000% (0.67 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.16 A, eliminated. Peak unassigned. Peak 3816 (4.73, 0.94, 17.30 ppm): 5 chemical-shift based assignments, quality = 0.846, support = 0.947, residual support = 9.47: HA LYS+ 20 - QG2 ILE 29 2.81 +/- 0.67 85.655% * 96.2230% (0.85 0.95 9.49) = 99.772% kept HA2 GLY 30 - QG2 ILE 29 4.11 +/- 0.22 14.179% * 1.3227% (0.55 0.02 10.04) = 0.227% HA VAL 99 - QG2 ILE 29 8.83 +/- 0.55 0.134% * 0.5201% (0.22 0.02 0.02) = 0.001% HA THR 61 - QG2 ILE 29 11.89 +/- 0.52 0.021% * 0.7969% (0.33 0.02 0.02) = 0.000% HA THR 39 - QG2 ILE 29 12.96 +/- 0.77 0.011% * 1.1372% (0.48 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 = 86.9: HN ILE 100 - QG2 ILE 100 3.76 +/- 0.13 100.000% *100.0000% (0.40 4.51 86.88) = 100.000% kept Distance limit 5.50 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 = 2.31, residual support = 12.5: HN SER 41 - QB ALA 42 4.29 +/- 0.08 99.276% * 99.0121% (0.96 2.31 12.46) = 99.998% kept HN ALA 33 - QB ALA 42 10.50 +/- 0.72 0.512% * 0.1946% (0.22 0.02 0.02) = 0.001% HN SER 77 - QB ALA 42 12.29 +/- 0.82 0.195% * 0.4950% (0.55 0.02 0.02) = 0.001% HN ASN 119 - QB ALA 42 19.20 +/- 2.51 0.017% * 0.2982% (0.33 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 = 0.489, support = 0.0164, residual support = 0.0164: HB THR 95 - QB ALA 91 6.94 +/- 0.44 75.937% * 21.9976% (0.60 0.02 0.02) = 81.988% kept HA VAL 13 - QB ALA 91 10.86 +/- 0.90 6.103% * 36.2678% (0.98 0.02 0.02) = 10.863% HB3 SER 85 - QB ALA 91 9.56 +/- 1.80 17.143% * 7.1774% (0.19 0.02 0.02) = 6.039% T HA THR 38 - QB ALA 91 15.00 +/- 0.52 0.769% * 29.0410% (0.79 0.02 0.02) = 1.096% HB3 SER 49 - QB ALA 91 23.81 +/- 0.59 0.048% * 5.5162% (0.15 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 20 structures by 1.44 A, eliminated. Peak unassigned. Peak 3821 (7.36, 1.14, 19.89 ppm): 1 chemical-shift based assignment, quality = 0.311, support = 0.02, residual support = 0.02: HE22 GLN 102 - QB ALA 33 22.83 +/- 1.36 100.000% *100.0000% (0.31 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 17.33 A, eliminated. Peak unassigned. Peak 3822 (4.12, 0.91, 20.89 ppm): 20 chemical-shift based assignments, quality = 0.223, support = 1.93, residual support = 28.5: O T HA LYS+ 110 - HG3 LYS+ 110 2.85 +/- 0.55 82.903% * 84.6980% (0.22 1.93 28.50) = 99.916% kept HB2 SER 88 - QG2 VAL 87 4.28 +/- 0.74 16.747% * 0.3395% (0.09 0.02 14.58) = 0.081% HA ALA 70 - QG2 VAL 87 8.25 +/- 1.35 0.272% * 0.6423% (0.16 0.02 0.02) = 0.002% HA2 GLY 71 - HG3 LYS+ 110 11.75 +/- 2.59 0.028% * 0.7534% (0.19 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 87 11.85 +/- 1.40 0.026% * 0.5943% (0.15 0.02 0.02) = 0.000% HA ALA 70 - HG3 LYS+ 110 15.47 +/- 2.51 0.004% * 0.8144% (0.21 0.02 0.02) = 0.000% HD2 PRO 59 - HG3 LYS+ 110 18.43 +/- 2.78 0.003% * 1.0632% (0.27 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 87 16.95 +/- 1.01 0.002% * 1.0590% (0.27 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 87 18.47 +/- 1.15 0.001% * 1.0198% (0.26 0.02 0.02) = 0.000% HA THR 24 - QG2 VAL 87 15.42 +/- 1.35 0.005% * 0.2416% (0.06 0.02 0.02) = 0.000% HA ARG+ 53 - HG3 LYS+ 110 22.08 +/- 2.97 0.001% * 1.2929% (0.33 0.02 0.02) = 0.000% HA THR 24 - HG3 LYS+ 110 17.97 +/- 3.28 0.003% * 0.3063% (0.08 0.02 0.02) = 0.000% HA LYS+ 63 - HG3 LYS+ 110 20.77 +/- 2.10 0.001% * 0.7534% (0.19 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 87 19.78 +/- 1.43 0.001% * 0.8386% (0.21 0.02 0.02) = 0.000% T HB3 SER 49 - QG2 VAL 87 21.20 +/- 1.02 0.001% * 1.1133% (0.28 0.02 0.02) = 0.000% T HA LYS+ 110 - QG2 VAL 87 20.26 +/- 1.92 0.001% * 0.6912% (0.18 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 LYS+ 110 24.81 +/- 2.74 0.000% * 1.4114% (0.36 0.02 0.02) = 0.000% HA THR 46 - HG3 LYS+ 110 24.78 +/- 2.61 0.000% * 1.3427% (0.34 0.02 0.02) = 0.000% HA LYS+ 63 - QG2 VAL 87 20.91 +/- 1.29 0.001% * 0.5943% (0.15 0.02 0.02) = 0.000% HB2 SER 88 - HG3 LYS+ 110 27.29 +/- 3.08 0.000% * 0.4304% (0.11 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 3823 (7.39, 0.70, 21.22 ppm): 2 chemical-shift based assignments, quality = 0.122, support = 0.0146, residual support = 0.0146: HE22 GLN 102 - QG2 THR 96 13.74 +/- 1.08 82.056% * 37.4412% (0.17 0.02 0.02) = 73.239% kept HN GLU- 64 - QG2 THR 96 17.86 +/- 1.06 17.944% * 62.5588% (0.28 0.02 0.02) = 26.761% Distance limit 5.50 A violated in 20 structures by 8.24 A, eliminated. Peak unassigned. Peak 3824 (4.21, 0.70, 21.22 ppm): 8 chemical-shift based assignments, quality = 0.0584, support = 0.0116, residual support = 0.0116: T HA GLU- 18 - QG2 THR 96 9.65 +/- 0.66 66.664% * 6.8695% (0.10 0.02 0.02) = 57.957% kept T HA VAL 73 - QG2 THR 96 12.63 +/- 1.21 16.945% * 6.1335% (0.09 0.02 0.02) = 13.153% HA ASP- 82 - QG2 THR 96 16.53 +/- 0.96 2.867% * 27.4882% (0.40 0.02 0.02) = 9.975% HA GLU- 12 - QG2 THR 96 16.19 +/- 1.19 3.076% * 18.9239% (0.28 0.02 0.02) = 7.368% T HB3 SER 49 - QG2 THR 96 17.59 +/- 0.71 1.854% * 19.2871% (0.28 0.02 0.02) = 4.526% T HA SER 49 - QG2 THR 96 15.81 +/- 0.72 3.547% * 6.1335% (0.09 0.02 0.02) = 2.753% T HA GLU- 109 - QG2 THR 96 18.97 +/- 2.58 1.699% * 10.3396% (0.15 0.02 0.02) = 2.223% HA ALA 42 - QG2 THR 96 15.90 +/- 0.60 3.348% * 4.8247% (0.07 0.02 0.02) = 2.044% Distance limit 5.05 A violated in 20 structures by 4.60 A, eliminated. Peak unassigned. Peak 3825 (4.38, 1.08, 21.52 ppm): 30 chemical-shift based assignments, quality = 0.379, support = 1.68, residual support = 17.0: O HA THR 95 - QG2 THR 95 2.82 +/- 0.18 16.085% * 78.4490% (0.68 3.00 30.20) = 56.140% kept O T HB THR 61 - QG2 THR 61 2.17 +/- 0.01 71.437% * 13.7750% (0.10 3.74 26.56) = 43.781% HA LYS+ 60 - QG2 THR 61 3.01 +/- 0.29 11.582% * 0.1157% (0.15 0.02 18.83) = 0.060% HA SER 88 - QG2 THR 95 6.22 +/- 1.15 0.462% * 0.7546% (0.98 0.02 0.02) = 0.015% HA PRO 86 - QG2 THR 95 6.01 +/- 1.07 0.332% * 0.1899% (0.25 0.02 0.02) = 0.003% T HA ALA 37 - QG2 THR 95 10.34 +/- 1.25 0.010% * 0.6604% (0.85 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 95 9.72 +/- 0.26 0.009% * 0.7597% (0.98 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 61 7.62 +/- 1.19 0.058% * 0.1100% (0.14 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 95 14.07 +/- 0.54 0.001% * 0.6828% (0.88 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 13.67 +/- 0.70 0.001% * 0.5529% (0.71 0.02 0.02) = 0.000% HA PRO 104 - QG2 THR 61 10.96 +/- 1.84 0.008% * 0.0857% (0.11 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 61 11.36 +/- 0.80 0.004% * 0.1100% (0.14 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 14.33 +/- 0.55 0.001% * 0.2858% (0.37 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 95 12.43 +/- 0.52 0.002% * 0.1175% (0.15 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 95 17.25 +/- 1.46 0.000% * 0.5819% (0.75 0.02 0.02) = 0.000% HA PRO 116 - QG2 THR 61 14.29 +/- 3.82 0.004% * 0.0467% (0.06 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 17.49 +/- 0.87 0.000% * 0.3706% (0.48 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 19.30 +/- 1.20 0.000% * 0.5529% (0.71 0.02 0.02) = 0.000% HA PRO 112 - QG2 THR 95 17.44 +/- 0.75 0.000% * 0.2858% (0.37 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 61 15.49 +/- 1.46 0.001% * 0.0568% (0.07 0.02 0.02) = 0.000% HA PRO 112 - QG2 THR 61 15.70 +/- 1.22 0.001% * 0.0568% (0.07 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 61 18.45 +/- 1.13 0.000% * 0.1358% (0.18 0.02 0.02) = 0.000% HA PRO 116 - QG2 THR 95 21.14 +/- 2.49 0.000% * 0.2350% (0.30 0.02 0.02) = 0.000% HA PRO 104 - QG2 THR 95 22.47 +/- 0.53 0.000% * 0.4311% (0.56 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 61 19.10 +/- 0.71 0.000% * 0.1314% (0.17 0.02 0.02) = 0.000% HA THR 95 - QG2 THR 61 20.44 +/- 0.89 0.000% * 0.1040% (0.13 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 23.80 +/- 1.38 0.000% * 0.1501% (0.19 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 61 27.10 +/- 0.86 0.000% * 0.1511% (0.20 0.02 0.02) = 0.000% HA PRO 86 - QG2 THR 61 22.06 +/- 1.39 0.000% * 0.0378% (0.05 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 61 23.27 +/- 0.82 0.000% * 0.0234% (0.03 0.02 0.02) = 0.000% Distance limit 4.78 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 = 0.635, support = 1.99, residual support = 13.0: HA ILE 19 - QG2 THR 95 3.23 +/- 0.54 74.800% * 97.2799% (0.64 2.00 13.03) = 99.707% kept HA THR 96 - QG2 THR 95 3.98 +/- 0.13 25.140% * 0.8514% (0.56 0.02 14.01) = 0.293% HA ASP- 115 - QG2 THR 61 14.54 +/- 3.69 0.052% * 0.2498% (0.16 0.02 0.02) = 0.000% HA ASP- 115 - QG2 THR 95 21.75 +/- 1.86 0.001% * 1.2561% (0.82 0.02 0.02) = 0.000% HA ILE 19 - QG2 THR 61 17.49 +/- 0.85 0.004% * 0.1935% (0.13 0.02 0.02) = 0.000% HA THR 96 - QG2 THR 61 18.22 +/- 0.86 0.003% * 0.1693% (0.11 0.02 0.02) = 0.000% Distance limit 5.23 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 = 0.02, residual support = 0.75: HA THR 79 - QG2 THR 39 5.44 +/- 0.90 100.000% *100.0000% (0.75 0.02 0.75) = 100.000% kept Distance limit 5.50 A violated in 8 structures by 0.34 A, eliminated. Peak unassigned. Peak 3829 (4.74, 1.10, 22.26 ppm): 4 chemical-shift based assignments, quality = 0.251, support = 0.0199, residual support = 0.746: HA THR 39 - QG2 THR 79 5.30 +/- 0.73 99.592% * 19.6746% (0.25 0.02 0.75) = 99.433% kept HA LYS+ 20 - QG2 THR 79 15.75 +/- 0.89 0.179% * 43.7865% (0.56 0.02 0.02) = 0.397% HA THR 61 - QG2 THR 79 15.40 +/- 1.12 0.188% * 12.6149% (0.16 0.02 0.02) = 0.120% HA2 GLY 30 - QG2 THR 79 20.11 +/- 0.88 0.041% * 23.9240% (0.31 0.02 0.02) = 0.050% Distance limit 4.33 A violated in 16 structures by 1.00 A, eliminated. Peak unassigned. Peak 3830 (3.47, -0.11, 21.88 ppm): 6 chemical-shift based assignments, quality = 0.706, support = 5.14, residual support = 34.3: HA VAL 40 - QD1 LEU 43 3.68 +/- 0.72 95.428% * 98.3041% (0.71 5.14 34.31) = 99.983% kept HA VAL 80 - QD1 LEU 43 7.05 +/- 0.95 2.424% * 0.4027% (0.74 0.02 0.02) = 0.010% HD3 PRO 31 - QD1 LEU 43 9.43 +/- 0.86 0.750% * 0.5165% (0.95 0.02 0.02) = 0.004% HA VAL 62 - QD1 LEU 43 9.46 +/- 0.81 0.636% * 0.1465% (0.27 0.02 0.02) = 0.001% HA1 GLY 30 - QD1 LEU 43 9.67 +/- 1.07 0.719% * 0.1043% (0.19 0.02 0.02) = 0.001% HA1 GLY 71 - QD1 LEU 43 14.31 +/- 1.06 0.043% * 0.5258% (0.97 0.02 0.02) = 0.000% 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 = 1.5, residual support = 5.23: HB2 PHE 34 - QD1 LEU 43 4.97 +/- 0.23 94.556% * 94.9309% (0.47 1.50 5.23) = 99.963% kept HE2 LYS+ 20 - QD1 LEU 43 8.44 +/- 0.81 4.899% * 0.4554% (0.17 0.02 0.02) = 0.025% HA1 GLY 58 - QD1 LEU 43 12.93 +/- 0.97 0.370% * 2.5660% (0.96 0.02 0.02) = 0.011% HG2 PRO 112 - QD1 LEU 43 14.90 +/- 0.86 0.143% * 0.4704% (0.18 0.02 0.02) = 0.001% HG2 MET 118 - QD1 LEU 43 20.30 +/- 2.69 0.031% * 1.5772% (0.59 0.02 0.02) = 0.001% 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): 24 chemical-shift based assignments, quality = 0.969, support = 4.11, residual support = 69.9: HN VAL 94 - QG2 VAL 94 2.01 +/- 0.10 99.780% * 96.2064% (0.97 4.11 69.95) = 100.000% kept HN VAL 94 - QG2 THR 96 6.63 +/- 0.95 0.127% * 0.1453% (0.30 0.02 0.02) = 0.000% HN ALA 33 - QG2 VAL 94 7.49 +/- 1.03 0.076% * 0.1303% (0.27 0.02 0.02) = 0.000% HN ALA 11 - QG2 VAL 94 11.89 +/- 0.99 0.003% * 0.4433% (0.92 0.02 0.02) = 0.000% HN GLU- 45 - QG2 VAL 94 13.00 +/- 0.63 0.002% * 0.4202% (0.87 0.02 0.02) = 0.000% HN GLU- 12 - QG2 VAL 94 12.09 +/- 1.37 0.003% * 0.1303% (0.27 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 94 14.71 +/- 0.41 0.001% * 0.3031% (0.63 0.02 0.02) = 0.000% HN GLU- 45 - QG2 THR 96 13.95 +/- 0.70 0.001% * 0.1303% (0.27 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 96 12.16 +/- 0.96 0.002% * 0.0545% (0.11 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 94 15.15 +/- 0.95 0.001% * 0.1759% (0.36 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 94 15.76 +/- 1.00 0.000% * 0.1759% (0.36 0.02 0.02) = 0.000% HN ALA 33 - QG2 THR 96 12.64 +/- 0.90 0.002% * 0.0404% (0.08 0.02 0.02) = 0.000% HN SER 49 - QG2 THR 96 15.05 +/- 0.71 0.001% * 0.0940% (0.19 0.02 0.02) = 0.000% HN GLY 58 - QG2 VAL 94 17.86 +/- 1.03 0.000% * 0.2281% (0.47 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 96 16.42 +/- 1.01 0.000% * 0.1375% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 THR 96 15.90 +/- 0.82 0.000% * 0.0545% (0.11 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 96 17.17 +/- 0.87 0.000% * 0.0707% (0.15 0.02 0.02) = 0.000% HN VAL 105 - QG2 VAL 94 23.76 +/- 1.26 0.000% * 0.4675% (0.97 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 96 20.35 +/- 1.10 0.000% * 0.1450% (0.30 0.02 0.02) = 0.000% HN GLU- 12 - QG2 THR 96 17.00 +/- 1.32 0.000% * 0.0404% (0.08 0.02 0.02) = 0.000% HN LYS+ 117 - QG2 VAL 94 26.96 +/- 2.51 0.000% * 0.2281% (0.47 0.02 0.02) = 0.000% HN LYS+ 117 - QG2 THR 96 24.12 +/- 2.31 0.000% * 0.0707% (0.15 0.02 0.02) = 0.000% HN ASN 119 - QG2 VAL 94 24.88 +/- 2.24 0.000% * 0.0821% (0.17 0.02 0.02) = 0.000% HN ASN 119 - QG2 THR 96 21.87 +/- 1.88 0.000% * 0.0254% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3834 (4.26, 0.70, 21.72 ppm): 50 chemical-shift based assignments, quality = 0.418, support = 3.97, residual support = 69.9: O HA VAL 94 - QG2 VAL 94 3.03 +/- 0.32 95.375% * 83.6689% (0.42 3.97 69.95) = 99.990% kept HA VAL 94 - QG2 THR 96 6.99 +/- 0.78 0.950% * 0.3402% (0.34 0.02 0.02) = 0.004% HA GLU- 18 - QG2 VAL 94 5.48 +/- 0.70 2.812% * 0.0882% (0.09 0.02 39.00) = 0.003% HA LEU 90 - QG2 VAL 94 8.21 +/- 0.90 0.292% * 0.2447% (0.24 0.02 0.02) = 0.001% HA SER 85 - QG2 THR 96 9.90 +/- 1.48 0.135% * 0.3612% (0.36 0.02 0.02) = 0.001% HA SER 85 - QG2 VAL 94 11.66 +/- 1.50 0.051% * 0.4478% (0.44 0.02 0.02) = 0.000% HA ARG+ 84 - QG2 THR 96 12.44 +/- 1.21 0.030% * 0.3612% (0.36 0.02 0.02) = 0.000% HA ALA 11 - QG2 VAL 94 12.97 +/- 1.30 0.018% * 0.5445% (0.54 0.02 0.02) = 0.000% HA LEU 90 - QG2 THR 96 11.41 +/- 0.96 0.043% * 0.1974% (0.20 0.02 0.02) = 0.000% HA GLU- 18 - QG2 THR 96 9.65 +/- 0.66 0.111% * 0.0712% (0.07 0.02 0.02) = 0.000% HA GLU- 10 - QG2 VAL 94 12.28 +/- 1.35 0.028% * 0.2224% (0.22 0.02 0.02) = 0.000% HA GLU- 75 - QG2 THR 96 14.61 +/- 0.94 0.010% * 0.5212% (0.52 0.02 0.02) = 0.000% HA ARG+ 84 - QG2 VAL 94 14.47 +/- 1.08 0.011% * 0.4478% (0.44 0.02 0.02) = 0.000% HA VAL 65 - QG2 THR 96 14.38 +/- 0.87 0.011% * 0.4019% (0.40 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 94 14.80 +/- 0.77 0.009% * 0.4478% (0.44 0.02 0.02) = 0.000% HD3 PRO 59 - QG2 THR 96 14.89 +/- 1.03 0.008% * 0.3612% (0.36 0.02 0.02) = 0.000% HA VAL 65 - QG2 VAL 94 16.27 +/- 0.93 0.005% * 0.4982% (0.49 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 96 15.19 +/- 0.73 0.007% * 0.3612% (0.36 0.02 0.02) = 0.000% HA GLU- 75 - QG2 VAL 94 17.50 +/- 0.97 0.003% * 0.6461% (0.64 0.02 0.02) = 0.000% HD3 PRO 59 - QG2 VAL 94 16.41 +/- 0.92 0.005% * 0.4478% (0.44 0.02 0.02) = 0.000% HA ASN 76 - QG2 THR 96 17.47 +/- 1.18 0.004% * 0.4716% (0.47 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 94 18.28 +/- 1.38 0.002% * 0.6166% (0.61 0.02 0.02) = 0.000% HA GLU- 64 - QG2 THR 96 17.89 +/- 0.88 0.003% * 0.5154% (0.51 0.02 0.02) = 0.000% HA ALA 11 - QG2 THR 96 17.60 +/- 1.25 0.003% * 0.4392% (0.44 0.02 0.02) = 0.000% HA ALA 42 - QG2 VAL 94 14.45 +/- 0.54 0.009% * 0.1290% (0.13 0.02 0.02) = 0.000% HA GLU- 54 - QG2 THR 96 15.59 +/- 0.72 0.006% * 0.1794% (0.18 0.02 0.02) = 0.000% HA PRO 59 - QG2 THR 96 17.27 +/- 1.12 0.003% * 0.3189% (0.32 0.02 0.02) = 0.000% HA GLU- 56 - QG2 THR 96 18.53 +/- 1.30 0.002% * 0.4974% (0.49 0.02 0.02) = 0.000% HA GLU- 64 - QG2 VAL 94 19.75 +/- 0.90 0.002% * 0.6390% (0.63 0.02 0.02) = 0.000% HA GLU- 54 - QG2 VAL 94 16.86 +/- 0.80 0.004% * 0.2224% (0.22 0.02 0.02) = 0.000% HA GLU- 10 - QG2 THR 96 16.56 +/- 1.50 0.005% * 0.1794% (0.18 0.02 0.02) = 0.000% HA VAL 122 - QG2 THR 96 17.58 +/- 1.69 0.004% * 0.2358% (0.23 0.02 0.02) = 0.000% HA ASN 76 - QG2 VAL 94 20.09 +/- 1.15 0.002% * 0.5846% (0.58 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 94 19.03 +/- 0.75 0.002% * 0.3954% (0.39 0.02 0.02) = 0.000% HB3 SER 49 - QG2 VAL 94 17.11 +/- 0.35 0.003% * 0.1646% (0.16 0.02 0.02) = 0.000% HA GLU- 107 - QG2 THR 96 21.77 +/- 2.59 0.001% * 0.4854% (0.48 0.02 0.02) = 0.000% HA SER 49 - QG2 VAL 94 15.85 +/- 0.43 0.006% * 0.1006% (0.10 0.02 0.02) = 0.000% HA ALA 42 - QG2 THR 96 15.90 +/- 0.60 0.005% * 0.1041% (0.10 0.02 0.02) = 0.000% HA ASN 119 - QG2 THR 96 21.31 +/- 1.58 0.001% * 0.4854% (0.48 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 THR 96 19.54 +/- 2.74 0.003% * 0.1794% (0.18 0.02 0.02) = 0.000% HA SER 49 - QG2 THR 96 15.81 +/- 0.72 0.005% * 0.0811% (0.08 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 96 17.59 +/- 0.71 0.003% * 0.1327% (0.13 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 THR 96 18.13 +/- 1.52 0.003% * 0.1171% (0.12 0.02 0.02) = 0.000% HA VAL 122 - QG2 VAL 94 21.59 +/- 1.45 0.001% * 0.2922% (0.29 0.02 0.02) = 0.000% HA ASN 119 - QG2 VAL 94 24.38 +/- 1.73 0.000% * 0.6017% (0.60 0.02 0.02) = 0.000% HA GLU- 107 - QG2 VAL 94 26.10 +/- 2.60 0.000% * 0.6017% (0.60 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 VAL 94 24.08 +/- 2.61 0.001% * 0.2224% (0.22 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 VAL 94 21.69 +/- 0.91 0.001% * 0.1451% (0.14 0.02 0.02) = 0.000% HA THR 106 - QG2 THR 96 22.28 +/- 1.51 0.001% * 0.0811% (0.08 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 94 26.14 +/- 1.46 0.000% * 0.1006% (0.10 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 3835 (4.80, 0.92, 21.14 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 ASN 15 - QG2 VAL 87 11.00 +/- 1.64 54.090% * 5.7098% (0.20 0.02 0.02) = 31.962% HA LEU 23 - QG2 VAL 87 13.86 +/- 1.14 14.686% * 18.4993% (0.66 0.02 0.02) = 28.116% HA LEU 23 - HG3 LYS+ 110 16.69 +/- 3.21 8.260% * 26.2610% (0.94 0.02 0.02) = 22.448% HB THR 39 - QG2 VAL 87 15.48 +/- 1.22 7.081% * 13.4333% (0.48 0.02 0.02) = 9.845% HA LEU 23 - QG2 VAL 105 13.97 +/- 1.99 14.810% * 4.3846% (0.16 0.02 0.02) = 6.720% HB THR 39 - HG3 LYS+ 110 26.18 +/- 2.36 0.329% * 19.0694% (0.68 0.02 0.02) = 0.650% HB THR 39 - QG2 VAL 105 24.30 +/- 2.16 0.525% * 3.1839% (0.11 0.02 0.02) = 0.173% HA ASN 15 - HG3 LYS+ 110 32.94 +/- 2.79 0.077% * 8.1054% (0.29 0.02 0.02) = 0.065% HA ASN 15 - QG2 VAL 105 29.38 +/- 1.54 0.140% * 1.3533% (0.05 0.02 0.02) = 0.020% Peak unassigned. Peak 3836 (7.99, 1.42, 21.50 ppm): 8 chemical-shift based assignments, quality = 0.812, support = 1.5, residual support = 3.67: HN LEU 43 - QG2 THR 38 3.70 +/- 0.26 89.042% * 94.6630% (0.81 1.50 3.68) = 99.821% kept HN LEU 43 - HD3 LYS+ 44 5.88 +/- 1.03 10.921% * 1.3811% (0.89 0.02 12.37) = 0.179% HN LYS+ 111 - HD3 LYS+ 44 16.76 +/- 1.51 0.013% * 0.4618% (0.30 0.02 0.02) = 0.000% HN SER 27 - HD3 LYS+ 44 17.34 +/- 1.52 0.011% * 0.4618% (0.30 0.02 0.02) = 0.000% HN MET 126 - QG2 THR 38 23.92 +/- 4.49 0.003% * 1.0449% (0.67 0.02 0.02) = 0.000% HN SER 27 - QG2 THR 38 18.48 +/- 1.03 0.006% * 0.4220% (0.27 0.02 0.02) = 0.000% HN MET 126 - HD3 LYS+ 44 24.45 +/- 3.16 0.002% * 1.1434% (0.74 0.02 0.02) = 0.000% HN LYS+ 111 - QG2 THR 38 21.15 +/- 1.08 0.003% * 0.4220% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.848, support = 3.52, residual support = 25.5: HN THR 38 - QG2 THR 38 3.52 +/- 0.38 58.844% * 96.7240% (0.85 3.53 25.56) = 99.766% kept HN LYS+ 44 - HD3 LYS+ 44 4.05 +/- 0.81 36.855% * 0.3270% (0.51 0.02 18.04) = 0.211% HN LYS+ 44 - QG2 THR 38 5.66 +/- 0.41 4.122% * 0.2988% (0.46 0.02 0.02) = 0.022% HD22 ASN 89 - QG2 THR 38 12.07 +/- 2.34 0.073% * 0.5667% (0.88 0.02 0.02) = 0.001% HN THR 38 - HD3 LYS+ 44 11.82 +/- 1.32 0.047% * 0.5997% (0.93 0.02 0.02) = 0.000% HN LEU 90 - QG2 THR 38 11.67 +/- 1.05 0.052% * 0.4124% (0.64 0.02 0.02) = 0.000% HD22 ASN 89 - HD3 LYS+ 44 18.62 +/- 3.62 0.005% * 0.6201% (0.96 0.02 0.02) = 0.000% HN LEU 90 - HD3 LYS+ 44 18.88 +/- 1.56 0.003% * 0.4513% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.878, support = 2.65, residual support = 3.46: HN ALA 42 - QG2 THR 38 4.17 +/- 0.31 78.242% * 97.5115% (0.88 2.65 3.47) = 99.910% kept HN ALA 42 - HD3 LYS+ 44 7.07 +/- 1.08 4.643% * 0.8046% (0.96 0.02 0.02) = 0.049% HN ALA 37 - QG2 THR 38 5.51 +/- 0.54 16.927% * 0.1838% (0.22 0.02 4.74) = 0.041% HN VAL 13 - QG2 THR 38 12.74 +/- 0.62 0.103% * 0.2514% (0.30 0.02 0.02) = 0.000% HN ALA 37 - HD3 LYS+ 44 14.46 +/- 1.77 0.053% * 0.2011% (0.24 0.02 0.02) = 0.000% HN VAL 125 - QG2 THR 38 21.50 +/- 3.98 0.009% * 0.2049% (0.24 0.02 0.02) = 0.000% HN VAL 125 - HD3 LYS+ 44 21.22 +/- 2.99 0.008% * 0.2242% (0.27 0.02 0.02) = 0.000% HN SER 124 - HD3 LYS+ 44 20.71 +/- 2.14 0.007% * 0.1795% (0.21 0.02 0.02) = 0.000% HN VAL 13 - HD3 LYS+ 44 22.35 +/- 1.67 0.004% * 0.2751% (0.33 0.02 0.02) = 0.000% HN SER 124 - QG2 THR 38 21.55 +/- 2.47 0.005% * 0.1641% (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 = 1.5, residual support = 8.66: HN GLU- 50 - QG2 THR 46 4.66 +/- 0.09 99.837% * 84.1683% (0.25 1.50 8.66) = 99.992% kept HN ALA 103 - QG2 THR 46 15.19 +/- 0.52 0.085% * 3.7634% (0.83 0.02 0.02) = 0.004% HN GLY 71 - QG2 THR 46 16.72 +/- 1.16 0.052% * 4.1592% (0.92 0.02 0.02) = 0.003% HN LYS+ 108 - QG2 THR 46 21.13 +/- 1.56 0.012% * 4.4657% (0.99 0.02 0.02) = 0.001% HN GLU- 109 - QG2 THR 46 20.73 +/- 1.48 0.014% * 3.4433% (0.76 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3840 (8.24, 1.32, 21.76 ppm): 12 chemical-shift based assignments, quality = 0.892, support = 0.972, residual support = 0.662: HN SER 49 - QG2 THR 46 4.87 +/- 0.24 59.437% * 87.1417% (0.89 0.98 0.66) = 99.639% kept HN GLU- 45 - QG2 THR 46 5.35 +/- 1.00 37.378% * 0.3488% (0.17 0.02 20.42) = 0.251% HN GLY 58 - QG2 THR 46 8.88 +/- 1.16 2.538% * 1.9521% (0.98 0.02 0.02) = 0.095% HN LEU 67 - QG2 THR 46 12.54 +/- 0.57 0.191% * 1.9915% (1.00 0.02 0.02) = 0.007% HN VAL 94 - QG2 THR 46 11.95 +/- 0.49 0.257% * 0.7474% (0.37 0.02 0.02) = 0.004% HN LYS+ 81 - QG2 THR 46 15.36 +/- 0.99 0.051% * 1.9915% (1.00 0.02 0.02) = 0.002% HN GLU- 12 - QG2 THR 46 17.50 +/- 0.99 0.025% * 1.9521% (0.98 0.02 0.02) = 0.001% HN GLN 16 - QG2 THR 46 14.91 +/- 0.48 0.062% * 0.4966% (0.25 0.02 0.02) = 0.001% HN VAL 105 - QG2 THR 46 17.88 +/- 0.86 0.023% * 0.6793% (0.34 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 46 20.85 +/- 1.05 0.010% * 1.2079% (0.61 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 46 21.35 +/- 2.57 0.010% * 1.0478% (0.53 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 46 18.40 +/- 0.67 0.018% * 0.4434% (0.22 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 = 2.65, residual support = 7.85: HN LYS+ 81 - QG2 THR 79 2.18 +/- 0.68 96.839% * 76.2774% (0.12 2.65 7.85) = 99.936% kept HN SER 49 - QG2 THR 61 6.85 +/- 0.77 1.451% * 1.8328% (0.38 0.02 0.02) = 0.036% HN GLY 58 - QG2 THR 61 6.71 +/- 0.98 0.907% * 1.7376% (0.36 0.02 0.02) = 0.021% HN VAL 94 - QG2 THR 95 6.81 +/- 0.12 0.427% * 0.5901% (0.12 0.02 25.71) = 0.003% HN GLU- 45 - QG2 THR 61 9.24 +/- 0.58 0.118% * 0.7551% (0.16 0.02 0.02) = 0.001% HN LEU 67 - QG2 THR 61 11.87 +/- 0.45 0.019% * 1.5933% (0.33 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 THR 95 10.23 +/- 1.04 0.039% * 0.7451% (0.16 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 61 11.97 +/- 1.53 0.023% * 1.1883% (0.25 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 95 10.24 +/- 0.63 0.036% * 0.7451% (0.16 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 61 14.72 +/- 2.34 0.029% * 0.5669% (0.12 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 79 10.89 +/- 0.37 0.028% * 0.5757% (0.12 0.02 0.02) = 0.000% HN GLU- 45 - QG2 THR 95 11.27 +/- 0.56 0.020% * 0.3532% (0.07 0.02 0.02) = 0.000% HN GLU- 45 - QG2 THR 79 12.03 +/- 0.71 0.025% * 0.2729% (0.06 0.02 0.02) = 0.000% HN SER 49 - QG2 THR 95 14.42 +/- 0.51 0.005% * 0.8571% (0.18 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 61 14.51 +/- 3.63 0.008% * 0.4580% (0.10 0.02 0.02) = 0.000% HN GLU- 12 - QG2 THR 95 13.85 +/- 1.11 0.005% * 0.6565% (0.14 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 95 13.30 +/- 0.58 0.008% * 0.4181% (0.09 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 THR 61 17.81 +/- 0.95 0.001% * 1.5933% (0.33 0.02 0.02) = 0.000% HN SER 49 - QG2 THR 79 16.96 +/- 0.72 0.003% * 0.6623% (0.14 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 95 17.82 +/- 0.81 0.001% * 0.8126% (0.17 0.02 0.02) = 0.000% HN VAL 94 - QG2 THR 61 22.07 +/- 0.88 0.000% * 1.2617% (0.26 0.02 0.02) = 0.000% HN VAL 94 - QG2 THR 79 17.97 +/- 1.10 0.001% * 0.4559% (0.10 0.02 0.02) = 0.000% HN GLU- 12 - QG2 THR 79 18.81 +/- 2.33 0.001% * 0.5072% (0.11 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 79 20.81 +/- 0.93 0.001% * 0.6279% (0.13 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 79 16.31 +/- 1.86 0.002% * 0.1655% (0.03 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 79 18.80 +/- 1.47 0.001% * 0.3231% (0.07 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 95 21.94 +/- 0.63 0.000% * 0.5557% (0.12 0.02 0.02) = 0.000% HN GLU- 12 - QG2 THR 61 27.16 +/- 1.37 0.000% * 1.4038% (0.29 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 79 24.23 +/- 1.40 0.000% * 0.4294% (0.09 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 95 24.18 +/- 1.15 0.000% * 0.2651% (0.06 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 79 26.22 +/- 2.31 0.000% * 0.2049% (0.04 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 61 28.00 +/- 1.01 0.000% * 0.8941% (0.19 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 95 20.66 +/- 1.67 0.000% * 0.2142% (0.04 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 = 3.69, residual support = 6.93: HN LYS+ 63 - QG2 THR 61 3.94 +/- 0.47 97.958% * 98.8199% (0.38 3.69 6.93) = 99.998% kept HN ALA 93 - QG2 THR 95 8.01 +/- 0.12 1.625% * 0.0559% (0.04 0.02 0.02) = 0.001% HN LYS+ 55 - QG2 THR 61 11.24 +/- 1.07 0.290% * 0.2826% (0.20 0.02 0.02) = 0.001% HN LYS+ 63 - QG2 THR 79 13.72 +/- 1.19 0.074% * 0.1937% (0.14 0.02 0.02) = 0.000% HN LYS+ 63 - QG2 THR 95 16.86 +/- 0.86 0.020% * 0.2507% (0.18 0.02 0.02) = 0.000% HN LYS+ 55 - QG2 THR 95 17.90 +/- 0.67 0.013% * 0.1322% (0.09 0.02 0.02) = 0.000% HN ALA 93 - QG2 THR 79 17.97 +/- 1.27 0.015% * 0.0432% (0.03 0.02 0.02) = 0.000% HN LYS+ 55 - QG2 THR 79 23.40 +/- 0.69 0.003% * 0.1021% (0.07 0.02 0.02) = 0.000% HN ALA 93 - QG2 THR 61 24.78 +/- 0.85 0.002% * 0.1196% (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 = 3.2, residual support = 35.0: HN VAL 99 - QD1 LEU 23 3.89 +/- 0.50 99.018% * 96.5650% (0.15 3.20 35.03) = 99.993% kept HN GLU- 50 - QD1 LEU 23 9.61 +/- 0.55 0.652% * 0.8314% (0.20 0.02 0.02) = 0.006% HN ALA 103 - QD1 LEU 23 11.08 +/- 0.66 0.208% * 0.2482% (0.06 0.02 0.02) = 0.001% HN ASN 76 - QD1 LEU 23 13.94 +/- 0.92 0.051% * 0.9189% (0.22 0.02 0.02) = 0.000% HN GLY 114 - QD1 LEU 23 17.80 +/- 1.81 0.014% * 0.9757% (0.23 0.02 0.02) = 0.000% HN GLU- 109 - QD1 LEU 23 15.54 +/- 2.19 0.032% * 0.3072% (0.07 0.02 0.02) = 0.000% HN ALA 91 - QD1 LEU 23 16.23 +/- 0.36 0.025% * 0.1536% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3844 (-0.03, -0.02, 22.27 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (0.82) kept Peak 3845 (-0.11, 1.42, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.472, support = 0.555, residual support = 2.08: T QD1 LEU 43 - QG2 THR 38 3.81 +/- 0.96 73.777% * 31.7404% (0.83 0.98 3.68) = 56.676% kept T QD1 LEU 43 - HD3 LYS+ 44 5.18 +/- 1.11 26.223% * 68.2596% (0.92 1.91 12.37) = 43.324% Distance limit 5.07 A violated in 3 structures by 0.10 A, kept. Peak 3846 (2.23, 1.32, 21.79 ppm): 18 chemical-shift based assignments, quality = 0.856, support = 3.38, residual support = 8.66: HB2 GLU- 50 - QG2 THR 46 3.73 +/- 0.21 95.565% * 92.5155% (0.86 3.39 8.66) = 99.976% kept HB3 PRO 52 - QG2 THR 46 7.67 +/- 0.74 1.670% * 0.6287% (0.99 0.02 0.02) = 0.012% HG3 MET 97 - QG2 THR 46 9.34 +/- 1.14 0.620% * 0.4815% (0.75 0.02 0.02) = 0.003% HA1 GLY 58 - QG2 THR 46 8.34 +/- 0.90 1.025% * 0.2473% (0.39 0.02 0.02) = 0.003% HG3 GLU- 56 - QG2 THR 46 10.81 +/- 1.93 0.291% * 0.4575% (0.72 0.02 0.02) = 0.002% HG2 GLU- 56 - QG2 THR 46 10.84 +/- 1.82 0.324% * 0.3822% (0.60 0.02 0.02) = 0.001% HG3 GLU- 18 - QG2 THR 46 10.59 +/- 0.42 0.193% * 0.5816% (0.91 0.02 0.02) = 0.001% HG2 GLU- 64 - QG2 THR 46 12.62 +/- 0.60 0.070% * 0.5297% (0.83 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 THR 46 12.23 +/- 0.72 0.089% * 0.3263% (0.51 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 THR 46 13.90 +/- 0.72 0.040% * 0.6176% (0.97 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 THR 46 13.92 +/- 1.14 0.039% * 0.5286% (0.83 0.02 0.02) = 0.000% HB3 ASN 15 - QG2 THR 46 14.07 +/- 0.52 0.036% * 0.3067% (0.48 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 THR 46 17.60 +/- 0.65 0.009% * 0.6298% (0.99 0.02 0.02) = 0.000% HG3 GLN 16 - QG2 THR 46 16.22 +/- 1.29 0.018% * 0.2365% (0.37 0.02 0.02) = 0.000% HG3 GLU- 109 - QG2 THR 46 21.25 +/- 2.59 0.004% * 0.6301% (0.99 0.02 0.02) = 0.000% HG3 GLU- 10 - QG2 THR 46 20.44 +/- 1.71 0.004% * 0.4076% (0.64 0.02 0.02) = 0.000% HG3 MET 126 - QG2 THR 46 28.17 +/- 3.34 0.001% * 0.4076% (0.64 0.02 0.02) = 0.000% HG3 GLU- 107 - QG2 THR 46 21.86 +/- 2.00 0.003% * 0.0853% (0.13 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 3847 (1.67, 1.08, 21.47 ppm): 18 chemical-shift based assignments, quality = 0.965, support = 0.32, residual support = 0.549: T HB3 MET 97 - QG2 THR 95 3.18 +/- 0.19 49.058% * 68.1222% (0.99 0.33 0.56) = 97.440% kept HG13 ILE 19 - QG2 THR 95 3.20 +/- 0.52 50.251% * 1.7079% (0.41 0.02 13.03) = 2.502% HG3 ARG+ 84 - QG2 THR 95 8.26 +/- 1.28 0.290% * 3.8349% (0.92 0.02 0.02) = 0.032% HB3 ARG+ 22 - QG2 THR 95 7.78 +/- 0.48 0.269% * 2.1857% (0.52 0.02 0.02) = 0.017% HB3 LYS+ 81 - QG2 THR 95 12.12 +/- 1.10 0.020% * 3.7257% (0.89 0.02 0.02) = 0.002% T HB3 LYS+ 66 - QG2 THR 95 12.37 +/- 0.59 0.016% * 4.0721% (0.97 0.02 0.02) = 0.002% HB ILE 100 - QG2 THR 95 12.47 +/- 0.30 0.014% * 4.1176% (0.98 0.02 0.02) = 0.002% T HB3 LYS+ 66 - QG2 THR 61 10.84 +/- 0.63 0.038% * 0.8099% (0.19 0.02 0.02) = 0.001% HB ILE 100 - QG2 THR 61 11.77 +/- 0.80 0.023% * 0.8189% (0.20 0.02 0.02) = 0.001% T HB3 MET 97 - QG2 THR 61 15.63 +/- 0.95 0.004% * 0.8244% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 55 - QG2 THR 61 14.55 +/- 1.50 0.008% * 0.4347% (0.10 0.02 0.02) = 0.000% HB3 MET 126 - QG2 THR 95 22.87 +/- 3.99 0.001% * 4.0721% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 55 - QG2 THR 95 21.58 +/- 1.40 0.001% * 2.1857% (0.52 0.02 0.02) = 0.000% HB3 ARG+ 22 - QG2 THR 61 16.83 +/- 1.03 0.003% * 0.4347% (0.10 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 THR 61 19.01 +/- 0.96 0.001% * 0.7627% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 81 - QG2 THR 61 19.26 +/- 1.05 0.001% * 0.7410% (0.18 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 THR 61 17.40 +/- 0.82 0.002% * 0.3397% (0.08 0.02 0.02) = 0.000% HB3 MET 126 - QG2 THR 61 25.11 +/- 4.10 0.001% * 0.8099% (0.19 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3848 (1.83, 0.82, 21.38 ppm): 12 chemical-shift based assignments, quality = 0.168, support = 4.36, residual support = 69.9: O T HB VAL 94 - QG1 VAL 94 2.10 +/- 0.01 99.995% * 89.1502% (0.17 4.36 69.95) = 100.000% kept HB2 LYS+ 66 - QG1 VAL 94 15.39 +/- 0.66 0.001% * 1.5354% (0.63 0.02 0.02) = 0.000% HB3 ARG+ 84 - QG1 VAL 94 13.39 +/- 1.63 0.002% * 0.4092% (0.17 0.02 0.02) = 0.000% HB2 PRO 59 - QG1 VAL 94 17.21 +/- 1.42 0.000% * 1.8382% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 60 - QG1 VAL 94 16.48 +/- 1.31 0.001% * 0.8948% (0.37 0.02 0.02) = 0.000% T HB3 LYS+ 72 - QG1 VAL 94 16.21 +/- 0.86 0.001% * 0.8241% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 72 - QG1 VAL 94 17.69 +/- 1.05 0.000% * 0.9671% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 108 - QG1 VAL 94 23.66 +/- 3.17 0.000% * 1.2627% (0.52 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 94 18.23 +/- 0.67 0.000% * 0.2720% (0.11 0.02 0.02) = 0.000% HB2 GLU- 109 - QG1 VAL 94 22.91 +/- 2.51 0.000% * 0.7557% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 117 - QG1 VAL 94 27.56 +/- 2.72 0.000% * 1.3348% (0.55 0.02 0.02) = 0.000% HB2 PRO 104 - QG1 VAL 94 24.47 +/- 0.58 0.000% * 0.7557% (0.31 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3849 (1.99, 0.82, 21.38 ppm): 12 chemical-shift based assignments, quality = 0.339, support = 5.64, residual support = 39.0: HB2 GLU- 18 - QG1 VAL 94 2.12 +/- 0.31 99.930% * 95.9870% (0.34 5.64 39.00) = 100.000% kept HG2 PRO 86 - QG1 VAL 94 9.11 +/- 1.84 0.055% * 0.4908% (0.49 0.02 0.02) = 0.000% HB2 HIS+ 14 - QG1 VAL 94 9.74 +/- 0.54 0.014% * 0.4295% (0.43 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 94 18.23 +/- 0.67 0.000% * 0.3890% (0.39 0.02 0.02) = 0.000% HB VAL 73 - QG1 VAL 94 17.57 +/- 0.58 0.000% * 0.3119% (0.31 0.02 0.02) = 0.000% HG3 PRO 112 - QG1 VAL 94 18.54 +/- 0.84 0.000% * 0.3693% (0.37 0.02 0.02) = 0.000% HB3 GLU- 75 - QG1 VAL 94 16.84 +/- 0.59 0.001% * 0.1478% (0.15 0.02 0.02) = 0.000% T HB2 LYS+ 108 - QG1 VAL 94 23.78 +/- 2.38 0.000% * 0.7177% (0.72 0.02 0.02) = 0.000% HG3 PRO 104 - QG1 VAL 94 23.05 +/- 0.78 0.000% * 0.3693% (0.37 0.02 0.02) = 0.000% T HB3 MET 118 - QG1 VAL 94 25.20 +/- 2.27 0.000% * 0.4295% (0.43 0.02 0.02) = 0.000% HB3 GLU- 107 - QG1 VAL 94 24.28 +/- 2.41 0.000% * 0.1689% (0.17 0.02 0.02) = 0.000% HG2 PRO 116 - QG1 VAL 94 25.71 +/- 3.12 0.000% * 0.1892% (0.19 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3850 (4.01, 0.82, 21.38 ppm): 4 chemical-shift based assignments, quality = 0.678, support = 3.18, residual support = 25.7: HB THR 95 - QG1 VAL 94 3.63 +/- 0.09 98.703% * 98.5051% (0.68 3.18 25.71) = 99.996% kept HA1 GLY 92 - QG1 VAL 94 7.70 +/- 0.14 1.096% * 0.2129% (0.23 0.02 0.02) = 0.002% HA THR 38 - QG1 VAL 94 11.50 +/- 0.52 0.103% * 0.6837% (0.75 0.02 0.02) = 0.001% T HA VAL 13 - QG1 VAL 94 11.62 +/- 0.49 0.098% * 0.5983% (0.66 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 3851 (3.89, 0.92, 21.03 ppm): 20 chemical-shift based assignments, quality = 0.43, support = 1.56, residual support = 3.09: HD2 PRO 86 - QG2 VAL 87 3.87 +/- 1.21 48.031% * 85.5003% (0.43 1.56 3.10) = 99.720% kept T HB2 SER 85 - QG2 VAL 87 3.88 +/- 0.80 33.431% * 0.2293% (0.09 0.02 2.46) = 0.186% HB3 SER 88 - QG2 VAL 87 4.79 +/- 0.74 18.389% * 0.2030% (0.08 0.02 14.58) = 0.091% HD2 PRO 116 - HG3 LYS+ 110 16.21 +/- 3.23 0.030% * 1.8948% (0.75 0.02 0.02) = 0.001% HA2 GLY 114 - HG3 LYS+ 110 12.60 +/- 2.07 0.071% * 0.4704% (0.18 0.02 0.02) = 0.001% HD3 PRO 35 - QG2 VAL 87 13.87 +/- 1.44 0.014% * 0.9680% (0.38 0.02 0.02) = 0.000% HB2 SER 77 - HG3 LYS+ 110 17.27 +/- 1.92 0.008% * 0.8686% (0.34 0.02 0.02) = 0.000% T HB3 SER 27 - QG2 VAL 87 16.86 +/- 1.22 0.004% * 0.4764% (0.19 0.02 0.02) = 0.000% HB3 SER 77 - HG3 LYS+ 110 18.32 +/- 1.84 0.004% * 0.4704% (0.18 0.02 0.02) = 0.000% HB2 SER 77 - QG2 VAL 87 17.19 +/- 0.96 0.004% * 0.4764% (0.19 0.02 0.02) = 0.000% HA GLU- 45 - QG2 VAL 87 17.45 +/- 1.22 0.004% * 0.5196% (0.20 0.02 0.02) = 0.000% HD2 PRO 86 - HG3 LYS+ 110 22.35 +/- 2.42 0.001% * 1.9986% (0.79 0.02 0.02) = 0.000% HB3 SER 77 - QG2 VAL 87 17.31 +/- 1.11 0.004% * 0.2580% (0.10 0.02 0.02) = 0.000% HA GLU- 45 - HG3 LYS+ 110 23.78 +/- 2.53 0.001% * 0.9472% (0.37 0.02 0.02) = 0.000% T HB3 SER 27 - HG3 LYS+ 110 25.20 +/- 3.27 0.001% * 0.8686% (0.34 0.02 0.02) = 0.000% HD2 PRO 116 - QG2 VAL 87 24.81 +/- 2.24 0.001% * 1.0393% (0.41 0.02 0.02) = 0.000% HA2 GLY 114 - QG2 VAL 87 22.50 +/- 1.98 0.001% * 0.2580% (0.10 0.02 0.02) = 0.000% T HB2 SER 85 - HG3 LYS+ 110 23.28 +/- 2.03 0.001% * 0.4181% (0.16 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 LYS+ 110 32.37 +/- 2.58 0.000% * 1.7648% (0.69 0.02 0.02) = 0.000% HB3 SER 88 - HG3 LYS+ 110 28.04 +/- 2.78 0.000% * 0.3700% (0.15 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 5 structures by 0.16 A, kept. Peak 3852 (1.86, 0.68, 21.81 ppm): 16 chemical-shift based assignments, quality = 0.706, support = 3.97, residual support = 69.9: O HB VAL 94 - QG2 VAL 94 2.12 +/- 0.02 99.723% * 97.5885% (0.71 3.97 69.95) = 100.000% kept HB VAL 94 - QG2 THR 96 6.50 +/- 1.24 0.270% * 0.0753% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 72 - QG2 THR 96 12.85 +/- 1.33 0.003% * 0.0696% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 72 - QG2 VAL 94 17.32 +/- 1.25 0.000% * 0.4550% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 60 - QG2 VAL 94 18.20 +/- 1.53 0.000% * 0.4421% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG2 VAL 94 17.08 +/- 1.11 0.000% * 0.2791% (0.40 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG2 THR 96 14.04 +/- 1.06 0.001% * 0.0427% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 60 - QG2 THR 96 16.48 +/- 1.36 0.001% * 0.0677% (0.10 0.02 0.02) = 0.000% HB2 PRO 59 - QG2 VAL 94 18.46 +/- 1.38 0.000% * 0.1229% (0.18 0.02 0.02) = 0.000% HB2 PRO 104 - QG2 VAL 94 25.54 +/- 0.79 0.000% * 0.4663% (0.67 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 94 19.78 +/- 1.00 0.000% * 0.0925% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 120 - QG2 VAL 94 23.61 +/- 2.78 0.000% * 0.1681% (0.24 0.02 0.02) = 0.000% HB2 PRO 59 - QG2 THR 96 16.30 +/- 1.87 0.001% * 0.0188% (0.03 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 THR 96 15.86 +/- 1.10 0.001% * 0.0142% (0.02 0.02 0.02) = 0.000% HB2 PRO 104 - QG2 THR 96 22.52 +/- 0.98 0.000% * 0.0714% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 120 - QG2 THR 96 20.37 +/- 2.57 0.000% * 0.0257% (0.04 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3853 (1.36, 0.68, 21.81 ppm): 16 chemical-shift based assignments, quality = 0.653, support = 2.28, residual support = 8.41: HB3 LYS+ 20 - QG2 VAL 94 2.54 +/- 0.44 87.506% * 94.5566% (0.65 2.29 8.41) = 99.977% kept HG3 ARG+ 22 - QG2 THR 96 4.57 +/- 1.10 10.129% * 0.1360% (0.11 0.02 0.02) = 0.017% HB3 LYS+ 20 - QG2 THR 96 5.62 +/- 1.05 2.046% * 0.1266% (0.10 0.02 0.75) = 0.003% HB3 LEU 17 - QG2 VAL 94 8.20 +/- 0.52 0.161% * 0.8944% (0.71 0.02 0.17) = 0.002% HG3 ARG+ 22 - QG2 VAL 94 8.80 +/- 1.36 0.063% * 0.8885% (0.70 0.02 0.02) = 0.001% QB ALA 11 - QG2 VAL 94 11.20 +/- 1.34 0.031% * 0.8039% (0.63 0.02 0.02) = 0.000% QG2 THR 39 - QG2 VAL 94 13.48 +/- 0.68 0.007% * 0.3685% (0.29 0.02 0.02) = 0.000% HB3 LEU 17 - QG2 THR 96 11.53 +/- 0.60 0.015% * 0.1369% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 81 - QG2 VAL 94 17.79 +/- 1.40 0.001% * 0.8885% (0.70 0.02 0.02) = 0.000% HG13 ILE 68 - QG2 THR 96 10.30 +/- 1.05 0.028% * 0.0342% (0.03 0.02 0.02) = 0.000% HG13 ILE 68 - QG2 VAL 94 14.65 +/- 1.17 0.003% * 0.2235% (0.18 0.02 0.02) = 0.000% QB ALA 11 - QG2 THR 96 15.11 +/- 1.15 0.003% * 0.1230% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 78 - QG2 VAL 94 19.16 +/- 0.97 0.001% * 0.5437% (0.43 0.02 0.02) = 0.000% QG2 THR 39 - QG2 THR 96 14.59 +/- 0.62 0.004% * 0.0564% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 81 - QG2 THR 96 18.20 +/- 1.17 0.001% * 0.1360% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 78 - QG2 THR 96 18.19 +/- 0.95 0.001% * 0.0832% (0.07 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3854 (1.98, 0.68, 21.81 ppm): 26 chemical-shift based assignments, quality = 0.176, support = 4.34, residual support = 39.0: HB2 GLU- 18 - QG2 VAL 94 3.17 +/- 0.79 94.391% * 90.3615% (0.18 4.34 39.00) = 99.989% kept HG2 PRO 86 - QG2 THR 96 7.84 +/- 3.01 4.155% * 0.1050% (0.04 0.02 0.02) = 0.005% HG2 PRO 86 - QG2 VAL 94 10.07 +/- 2.39 0.456% * 0.6860% (0.29 0.02 0.02) = 0.004% HB2 HIS+ 14 - QG2 VAL 94 9.82 +/- 0.99 0.138% * 0.5692% (0.24 0.02 0.02) = 0.001% HB2 GLU- 18 - QG2 THR 96 8.08 +/- 0.79 0.683% * 0.0637% (0.03 0.02 0.02) = 0.001% HB VAL 13 - QG2 VAL 94 11.31 +/- 1.06 0.068% * 0.2922% (0.12 0.02 0.02) = 0.000% HB VAL 73 - QG2 VAL 94 18.90 +/- 1.02 0.004% * 1.0795% (0.46 0.02 0.02) = 0.000% HB VAL 73 - QG2 THR 96 14.55 +/- 1.23 0.021% * 0.1652% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 94 19.78 +/- 1.00 0.003% * 0.8260% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 108 - QG2 VAL 94 24.79 +/- 2.80 0.001% * 1.6650% (0.71 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 THR 96 15.86 +/- 1.10 0.011% * 0.1264% (0.05 0.02 0.02) = 0.000% HG3 PRO 112 - QG2 VAL 94 20.16 +/- 1.15 0.003% * 0.4639% (0.20 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 VAL 94 18.52 +/- 0.95 0.005% * 0.2677% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 108 - QG2 THR 96 20.32 +/- 2.94 0.004% * 0.2548% (0.11 0.02 0.02) = 0.000% HG3 PRO 104 - QG2 VAL 94 24.09 +/- 0.88 0.001% * 1.2117% (0.51 0.02 0.02) = 0.000% HB2 HIS+ 14 - QG2 THR 96 15.47 +/- 0.98 0.012% * 0.0871% (0.04 0.02 0.02) = 0.000% HG3 PRO 112 - QG2 THR 96 16.42 +/- 1.31 0.010% * 0.0710% (0.03 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG2 THR 96 15.07 +/- 0.89 0.016% * 0.0410% (0.02 0.02 0.02) = 0.000% HB3 GLU- 109 - QG2 VAL 94 23.59 +/- 2.39 0.001% * 0.4161% (0.18 0.02 0.02) = 0.000% HB VAL 13 - QG2 THR 96 16.62 +/- 1.06 0.008% * 0.0447% (0.02 0.02 0.02) = 0.000% HG3 PRO 104 - QG2 THR 96 21.36 +/- 1.20 0.002% * 0.1854% (0.08 0.02 0.02) = 0.000% HB3 MET 118 - QG2 VAL 94 27.14 +/- 2.41 0.001% * 0.5692% (0.24 0.02 0.02) = 0.000% HB3 GLU- 109 - QG2 THR 96 18.93 +/- 2.22 0.005% * 0.0637% (0.03 0.02 0.02) = 0.000% HG3 PRO 116 - QG2 VAL 94 27.72 +/- 3.32 0.001% * 0.2575% (0.11 0.02 0.02) = 0.000% HB3 MET 118 - QG2 THR 96 24.31 +/- 1.88 0.001% * 0.0871% (0.04 0.02 0.02) = 0.000% HG3 PRO 116 - QG2 THR 96 24.82 +/- 3.11 0.001% * 0.0394% (0.02 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 3855 (1.45, 0.70, 21.32 ppm): Eliminated by volume filter. No tentative assignment possible. 22 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB ALA 91 - QG2 VAL 94 6.58 +/- 0.31 57.507% * 0.8802% (0.05 0.02 0.02) = 24.379% HB3 LEU 67 - QG2 THR 96 9.54 +/- 1.07 7.955% * 6.3109% (0.33 0.02 0.02) = 24.180% QB ALA 91 - QG2 THR 96 8.56 +/- 0.72 13.267% * 3.2329% (0.17 0.02 0.02) = 20.658% HG LEU 90 - QG2 VAL 94 10.72 +/- 1.27 4.617% * 2.6977% (0.14 0.02 0.02) = 5.998% HG LEU 90 - QG2 THR 96 13.98 +/- 1.36 0.846% * 9.9085% (0.52 0.02 0.02) = 4.035% QG2 THR 38 - QG2 THR 96 11.69 +/- 0.84 2.007% * 4.0017% (0.21 0.02 0.02) = 3.869% HG2 PRO 59 - QG2 THR 96 14.80 +/- 2.04 0.574% * 12.2647% (0.64 0.02 0.02) = 3.391% QG2 THR 38 - QG2 VAL 94 9.80 +/- 0.83 5.936% * 1.0895% (0.06 0.02 0.02) = 3.115% HG3 LYS+ 60 - QG2 THR 96 15.31 +/- 1.26 0.421% * 12.2647% (0.64 0.02 0.02) = 2.486% HD3 LYS+ 44 - QG2 THR 96 11.57 +/- 1.02 2.240% * 2.2706% (0.12 0.02 0.02) = 2.450% HG13 ILE 48 - QG2 THR 96 15.71 +/- 1.15 0.343% * 10.3818% (0.54 0.02 0.02) = 1.715% HB3 LEU 67 - QG2 VAL 94 12.22 +/- 1.04 1.591% * 1.7182% (0.09 0.02 0.02) = 1.316% HD3 LYS+ 44 - QG2 VAL 94 12.38 +/- 1.22 1.542% * 0.6182% (0.03 0.02 0.02) = 0.459% HG13 ILE 48 - QG2 VAL 94 15.91 +/- 0.78 0.295% * 2.8266% (0.15 0.02 0.02) = 0.401% HG3 LYS+ 55 - QG2 THR 96 18.28 +/- 1.37 0.139% * 5.8128% (0.30 0.02 0.02) = 0.389% HG2 PRO 59 - QG2 VAL 94 16.89 +/- 1.76 0.240% * 3.3392% (0.17 0.02 0.02) = 0.386% HG3 LYS+ 60 - QG2 VAL 94 17.31 +/- 1.14 0.195% * 3.3392% (0.17 0.02 0.02) = 0.313% HG3 LYS+ 113 - QG2 THR 96 20.99 +/- 1.51 0.061% * 6.8214% (0.36 0.02 0.02) = 0.199% HD3 LYS+ 113 - QG2 THR 96 21.94 +/- 1.54 0.048% * 5.3302% (0.28 0.02 0.02) = 0.122% HG3 LYS+ 55 - QG2 VAL 94 18.42 +/- 1.44 0.136% * 1.5826% (0.08 0.02 0.02) = 0.103% HG3 LYS+ 113 - QG2 VAL 94 24.72 +/- 1.82 0.023% * 1.8572% (0.10 0.02 0.02) = 0.020% HD3 LYS+ 113 - QG2 VAL 94 25.56 +/- 1.81 0.019% * 1.4512% (0.08 0.02 0.02) = 0.013% Peak unassigned. Peak 3856 (8.18, 0.73, 22.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3857 (8.73, 0.73, 22.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3858 (4.27, 0.68, 21.70 ppm): 42 chemical-shift based assignments, quality = 0.917, support = 3.97, residual support = 69.9: O HA VAL 94 - QG2 VAL 94 3.03 +/- 0.32 98.272% * 91.4909% (0.92 3.97 69.95) = 99.996% kept HA VAL 94 - QG2 THR 96 6.99 +/- 0.78 0.978% * 0.1430% (0.28 0.02 0.02) = 0.002% HA LEU 90 - QG2 VAL 94 8.21 +/- 0.90 0.300% * 0.3540% (0.70 0.02 0.02) = 0.001% HA SER 85 - QG2 VAL 94 11.66 +/- 1.50 0.052% * 0.4704% (0.94 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 96 9.90 +/- 1.48 0.139% * 0.1459% (0.29 0.02 0.02) = 0.000% HA ARG+ 84 - QG2 VAL 94 14.47 +/- 1.08 0.011% * 0.4704% (0.94 0.02 0.02) = 0.000% HA LEU 90 - QG2 THR 96 11.41 +/- 0.96 0.044% * 0.1098% (0.22 0.02 0.02) = 0.000% HA ARG+ 84 - QG2 THR 96 12.44 +/- 1.21 0.031% * 0.1459% (0.29 0.02 0.02) = 0.000% HA ALA 11 - QG2 VAL 94 12.97 +/- 1.30 0.018% * 0.2373% (0.47 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 94 14.80 +/- 0.77 0.009% * 0.4704% (0.94 0.02 0.02) = 0.000% HA ASP- 36 - QG2 VAL 94 11.55 +/- 0.45 0.034% * 0.0965% (0.19 0.02 0.02) = 0.000% HA VAL 65 - QG2 VAL 94 16.27 +/- 0.93 0.005% * 0.4831% (0.96 0.02 0.02) = 0.000% HD3 PRO 59 - QG2 VAL 94 16.41 +/- 0.92 0.005% * 0.4704% (0.94 0.02 0.02) = 0.000% HA VAL 65 - QG2 THR 96 14.38 +/- 0.87 0.011% * 0.1498% (0.30 0.02 0.02) = 0.000% HA GLU- 75 - QG2 VAL 94 17.50 +/- 0.97 0.004% * 0.4372% (0.87 0.02 0.02) = 0.000% HA GLU- 75 - QG2 THR 96 14.61 +/- 0.94 0.010% * 0.1356% (0.27 0.02 0.02) = 0.000% HD3 PRO 59 - QG2 THR 96 14.89 +/- 1.03 0.008% * 0.1459% (0.29 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 96 15.19 +/- 0.73 0.007% * 0.1459% (0.29 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 94 18.28 +/- 1.38 0.002% * 0.3153% (0.63 0.02 0.02) = 0.000% HA GLU- 64 - QG2 VAL 94 19.75 +/- 0.90 0.002% * 0.4500% (0.89 0.02 0.02) = 0.000% HA VAL 122 - QG2 THR 96 17.58 +/- 1.69 0.004% * 0.1210% (0.24 0.02 0.02) = 0.000% HA ASN 76 - QG2 VAL 94 20.09 +/- 1.15 0.002% * 0.2760% (0.55 0.02 0.02) = 0.000% HA VAL 122 - QG2 VAL 94 21.59 +/- 1.45 0.001% * 0.3903% (0.78 0.02 0.02) = 0.000% HA GLU- 64 - QG2 THR 96 17.89 +/- 0.88 0.003% * 0.1395% (0.28 0.02 0.02) = 0.000% HA ASP- 36 - QG2 THR 96 14.07 +/- 0.64 0.012% * 0.0299% (0.06 0.02 0.02) = 0.000% HB3 SER 49 - QG2 VAL 94 17.11 +/- 0.35 0.004% * 0.0978% (0.19 0.02 0.02) = 0.000% HA ASN 76 - QG2 THR 96 17.47 +/- 1.18 0.004% * 0.0856% (0.17 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 94 19.03 +/- 0.75 0.002% * 0.1355% (0.27 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 THR 96 18.13 +/- 1.52 0.003% * 0.0795% (0.16 0.02 0.02) = 0.000% HA CYS 121 - QG2 THR 96 17.09 +/- 1.38 0.004% * 0.0567% (0.11 0.02 0.02) = 0.000% HA ALA 11 - QG2 THR 96 17.60 +/- 1.25 0.003% * 0.0736% (0.15 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 VAL 94 21.69 +/- 0.91 0.001% * 0.2565% (0.51 0.02 0.02) = 0.000% HA CYS 121 - QG2 VAL 94 20.80 +/- 1.19 0.001% * 0.1829% (0.36 0.02 0.02) = 0.000% HA GLU- 56 - QG2 THR 96 18.53 +/- 1.30 0.002% * 0.0978% (0.19 0.02 0.02) = 0.000% HA ASN 119 - QG2 VAL 94 24.38 +/- 1.73 0.000% * 0.2957% (0.59 0.02 0.02) = 0.000% HA PRO 59 - QG2 THR 96 17.27 +/- 1.12 0.003% * 0.0420% (0.08 0.02 0.02) = 0.000% HA GLU- 107 - QG2 VAL 94 26.10 +/- 2.60 0.000% * 0.2957% (0.59 0.02 0.02) = 0.000% HA GLU- 107 - QG2 THR 96 21.77 +/- 2.59 0.001% * 0.0917% (0.18 0.02 0.02) = 0.000% HA ASN 119 - QG2 THR 96 21.31 +/- 1.58 0.001% * 0.0917% (0.18 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 96 17.59 +/- 0.71 0.003% * 0.0303% (0.06 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 94 26.14 +/- 1.46 0.000% * 0.2004% (0.40 0.02 0.02) = 0.000% HA THR 106 - QG2 THR 96 22.28 +/- 1.51 0.001% * 0.0621% (0.12 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 3859 (2.75, 0.58, 22.45 ppm): 4 chemical-shift based assignments, quality = 0.0613, support = 1.13, residual support = 2.08: HB3 PHE 21 - QD1 LEU 23 2.48 +/- 0.33 94.611% * 16.8080% (0.08 1.44 2.65) = 78.508% kept HE3 LYS+ 20 - QD1 LEU 23 4.43 +/- 0.47 5.305% * 82.0526% (0.24 2.29 3.77) = 21.489% HA1 GLY 58 - QD1 LEU 23 8.30 +/- 0.51 0.083% * 0.7098% (0.24 0.02 0.02) = 0.003% HB3 ASP- 115 - QD1 LEU 23 20.75 +/- 2.08 0.000% * 0.4297% (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): 3 chemical-shift based assignments, quality = 0.0863, support = 1.44, residual support = 2.65: HB2 PHE 21 - QD1 LEU 23 2.62 +/- 0.51 99.503% * 97.1822% (0.09 1.44 2.65) = 99.994% kept HA1 GLY 58 - QD1 LEU 23 8.30 +/- 0.51 0.183% * 2.2812% (0.15 0.02 0.02) = 0.004% HE3 LYS+ 60 - QD1 LEU 23 9.10 +/- 2.24 0.315% * 0.5367% (0.03 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3861 (9.37, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3862 (8.18, 1.38, 22.40 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 2.51, residual support = 5.02: HN SER 41 - QG2 THR 39 3.75 +/- 0.66 98.264% * 94.8828% (0.41 2.51 5.02) = 99.991% kept HN GLU- 45 - QG2 THR 39 7.61 +/- 1.18 1.619% * 0.4090% (0.22 0.02 0.02) = 0.007% HN ALA 33 - QG2 THR 39 13.13 +/- 0.83 0.065% * 1.5345% (0.83 0.02 0.02) = 0.001% HN ASN 119 - QG2 THR 39 17.11 +/- 2.51 0.022% * 1.7378% (0.94 0.02 0.02) = 0.000% HN LYS+ 117 - QG2 THR 39 18.23 +/- 2.97 0.018% * 1.1142% (0.60 0.02 0.02) = 0.000% HN ALA 11 - QG2 THR 39 17.59 +/- 1.07 0.013% * 0.3217% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3863 (8.08, -0.03, 22.30 ppm): 5 chemical-shift based assignments, quality = 0.346, support = 1.18, residual support = 6.74: HN VAL 122 - QD1 LEU 74 5.22 +/- 1.21 63.002% * 44.3957% (0.59 2.02 11.54) = 58.411% kept HN CYS 121 - QD1 LEU 74 6.26 +/- 1.76 36.638% * 54.3520% (0.97 1.50 5.56) = 41.586% HN LYS+ 110 - QD1 LEU 74 12.67 +/- 0.83 0.171% * 0.7247% (0.97 0.02 0.02) = 0.003% HN MET 118 - QD1 LEU 74 13.15 +/- 2.00 0.181% * 0.3256% (0.44 0.02 0.02) = 0.001% HN ASN 15 - QD1 LEU 74 21.82 +/- 0.99 0.007% * 0.2019% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.42 A, kept. Peak 3864 (6.74, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.957, support = 3.3, residual support = 18.9: QE TYR 83 - QD1 LEU 74 3.99 +/- 0.57 99.937% * 99.4480% (0.96 3.30 18.92) = 100.000% kept HZ3 TRP 51 - QD1 LEU 74 14.17 +/- 0.85 0.063% * 0.5520% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.513, support = 2.69, residual support = 35.5: HA SER 69 - QD1 LEU 74 4.68 +/- 0.12 95.402% * 96.0638% (0.51 2.69 35.54) = 99.944% kept HA MET 97 - QD1 LEU 74 8.58 +/- 0.69 2.963% * 1.3321% (0.96 0.02 0.02) = 0.043% HA HIS+ 98 - QD1 LEU 74 9.51 +/- 0.51 1.421% * 0.7694% (0.55 0.02 0.02) = 0.012% HA ILE 101 - QD1 LEU 74 13.97 +/- 0.59 0.138% * 0.3779% (0.27 0.02 0.02) = 0.001% HA ALA 33 - QD1 LEU 74 17.89 +/- 1.01 0.033% * 1.2188% (0.88 0.02 0.02) = 0.000% HA PRO 31 - QD1 LEU 74 17.11 +/- 0.84 0.042% * 0.2380% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.172, support = 0.0106, residual support = 0.0106: HB2 LEU 43 - QG2 VAL 47 6.16 +/- 0.66 53.202% * 22.8193% (0.32 0.02 0.02) = 53.151% kept HG3 PRO 59 - QG2 VAL 47 6.75 +/- 1.41 41.187% * 24.7198% (0.35 0.02 0.02) = 44.575% HB2 LEU 74 - QG2 VAL 47 11.31 +/- 0.78 1.521% * 13.0056% (0.18 0.02 0.02) = 0.866% QB ALA 33 - QG2 VAL 47 11.80 +/- 0.83 1.178% * 14.9933% (0.21 0.02 0.02) = 0.774% HG3 LYS+ 32 - QG2 VAL 47 10.46 +/- 1.16 2.710% * 3.8141% (0.05 0.02 0.02) = 0.453% QG2 THR 106 - QG2 VAL 47 16.12 +/- 1.19 0.201% * 20.6477% (0.29 0.02 0.02) = 0.182% Distance limit 5.50 A violated in 16 structures by 0.74 A, eliminated. Peak unassigned. Peak 3867 (2.65, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3868 (3.92, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3869 (1.15, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3870 (0.72, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3871 (2.15, 0.89, 22.12 ppm): 14 chemical-shift based assignments, quality = 0.851, support = 4.24, residual support = 99.2: O T HB VAL 47 - QG1 VAL 47 2.12 +/- 0.02 98.765% * 96.3051% (0.85 4.24 99.24) = 99.997% kept HA1 GLY 58 - QG1 VAL 47 5.30 +/- 0.97 0.831% * 0.1289% (0.24 0.02 0.02) = 0.001% HG3 GLU- 64 - QG1 VAL 47 8.00 +/- 1.56 0.203% * 0.4919% (0.92 0.02 0.02) = 0.001% HG2 GLU- 64 - QG1 VAL 47 8.07 +/- 1.29 0.065% * 0.3943% (0.74 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 47 7.36 +/- 1.11 0.087% * 0.0666% (0.12 0.02 0.02) = 0.000% HG2 GLU- 45 - QG1 VAL 47 8.52 +/- 0.31 0.024% * 0.2397% (0.45 0.02 0.02) = 0.000% HB2 ASP- 28 - QG1 VAL 47 10.23 +/- 0.98 0.010% * 0.3943% (0.74 0.02 0.02) = 0.000% T HB3 GLU- 75 - QG1 VAL 47 10.66 +/- 0.58 0.006% * 0.3323% (0.62 0.02 0.02) = 0.000% T HG2 PRO 112 - QG1 VAL 47 12.59 +/- 0.69 0.002% * 0.4587% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG1 VAL 47 14.15 +/- 0.76 0.001% * 0.4881% (0.91 0.02 0.02) = 0.000% HG2 PRO 104 - QG1 VAL 47 13.19 +/- 0.88 0.002% * 0.2397% (0.45 0.02 0.02) = 0.000% HB VAL 105 - QG1 VAL 47 13.51 +/- 1.38 0.002% * 0.1520% (0.28 0.02 0.02) = 0.000% T HB3 PRO 35 - QG1 VAL 47 17.42 +/- 0.77 0.000% * 0.2418% (0.45 0.02 0.02) = 0.000% T HB VAL 87 - QG1 VAL 47 16.16 +/- 1.66 0.001% * 0.0666% (0.12 0.02 0.02) = 0.000% Distance limit 4.38 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): 36 chemical-shift based assignments, quality = 0.121, support = 2.3, residual support = 27.0: O T HB VAL 73 - QG2 VAL 73 2.13 +/- 0.01 78.860% * 53.8766% (0.13 2.55 30.03) = 89.873% kept T HG2 PRO 112 - QG2 VAL 73 3.19 +/- 0.89 20.497% * 23.3393% (0.11 1.33 2.55) = 10.119% T HB2 GLU- 75 - QG2 VAL 73 5.34 +/- 0.68 0.386% * 0.6624% (0.21 0.02 0.02) = 0.005% HB ILE 29 - QG1 VAL 47 6.47 +/- 0.82 0.175% * 0.2020% (0.06 0.02 0.02) = 0.001% HB3 GLU- 109 - QG2 VAL 73 8.35 +/- 1.10 0.033% * 0.7774% (0.25 0.02 0.02) = 0.001% HG3 PRO 116 - QG2 VAL 73 13.27 +/- 2.82 0.008% * 0.8496% (0.27 0.02 0.02) = 0.000% HG3 PRO 31 - QG1 VAL 47 11.65 +/- 1.41 0.004% * 1.0911% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG1 VAL 47 11.10 +/- 0.54 0.004% * 1.0648% (0.34 0.02 0.02) = 0.000% HB2 GLU- 75 - QG1 VAL 47 11.55 +/- 0.86 0.004% * 0.8815% (0.28 0.02 0.02) = 0.000% HG3 PRO 116 - QG2 VAL 62 16.41 +/- 4.24 0.002% * 0.9616% (0.31 0.02 0.02) = 0.000% T HB2 GLU- 75 - QG2 VAL 62 12.58 +/- 1.01 0.002% * 0.7497% (0.24 0.02 0.02) = 0.000% HG3 PRO 104 - QG2 VAL 73 16.50 +/- 3.24 0.004% * 0.3563% (0.11 0.02 0.02) = 0.000% HB2 PRO 116 - QG2 VAL 73 13.49 +/- 2.51 0.003% * 0.3886% (0.12 0.02 0.02) = 0.000% HB VAL 73 - QG1 VAL 47 12.52 +/- 0.97 0.002% * 0.5614% (0.18 0.02 0.02) = 0.000% HB3 GLU- 109 - QG1 VAL 47 14.89 +/- 1.93 0.001% * 1.0344% (0.33 0.02 0.02) = 0.000% T HG2 PRO 112 - QG1 VAL 47 12.59 +/- 0.69 0.002% * 0.4658% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - QG1 VAL 47 12.74 +/- 1.04 0.002% * 0.4742% (0.15 0.02 0.02) = 0.000% HB2 PRO 116 - QG2 VAL 62 16.04 +/- 4.27 0.002% * 0.4398% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG2 VAL 62 14.79 +/- 0.82 0.001% * 0.9056% (0.29 0.02 0.02) = 0.000% HG3 PRO 116 - QG1 VAL 47 17.90 +/- 3.41 0.001% * 1.1306% (0.36 0.02 0.02) = 0.000% T HB ILE 29 - QG2 VAL 62 12.15 +/- 0.75 0.003% * 0.1718% (0.05 0.02 0.02) = 0.000% HG3 PRO 31 - QG2 VAL 62 16.01 +/- 0.90 0.000% * 0.9280% (0.30 0.02 0.02) = 0.000% T HG2 PRO 112 - QG2 VAL 62 14.66 +/- 0.71 0.001% * 0.3961% (0.13 0.02 0.02) = 0.000% HB2 PRO 116 - QG1 VAL 47 17.90 +/- 3.49 0.001% * 0.5171% (0.17 0.02 0.02) = 0.000% T HB VAL 73 - QG2 VAL 62 15.68 +/- 1.16 0.001% * 0.4775% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - QG2 VAL 62 15.88 +/- 1.84 0.001% * 0.4033% (0.13 0.02 0.02) = 0.000% HB3 GLU- 109 - QG2 VAL 62 18.83 +/- 1.84 0.000% * 0.8798% (0.28 0.02 0.02) = 0.000% HG3 PRO 31 - QG2 VAL 73 19.98 +/- 1.52 0.000% * 0.8200% (0.26 0.02 0.02) = 0.000% HB VAL 13 - QG1 VAL 47 21.70 +/- 1.11 0.000% * 1.1131% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG2 VAL 73 22.06 +/- 1.46 0.000% * 0.8002% (0.26 0.02 0.02) = 0.000% HB VAL 13 - QG2 VAL 62 22.77 +/- 1.16 0.000% * 0.9467% (0.30 0.02 0.02) = 0.000% T HB ILE 29 - QG2 VAL 73 17.22 +/- 1.30 0.000% * 0.1518% (0.05 0.02 0.02) = 0.000% HB2 GLU- 10 - QG1 VAL 47 23.84 +/- 1.40 0.000% * 0.5171% (0.17 0.02 0.02) = 0.000% HB2 GLU- 10 - QG2 VAL 62 24.58 +/- 1.99 0.000% * 0.4398% (0.14 0.02 0.02) = 0.000% HB VAL 13 - QG2 VAL 73 28.57 +/- 1.23 0.000% * 0.8365% (0.27 0.02 0.02) = 0.000% HB2 GLU- 10 - QG2 VAL 73 28.12 +/- 1.76 0.000% * 0.3886% (0.12 0.02 0.02) = 0.000% Distance limit 3.77 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): 8 chemical-shift based assignments, quality = 0.0495, support = 3.59, residual support = 25.3: T HB THR 61 - QG2 VAL 62 4.01 +/- 0.21 96.770% * 96.7462% (0.05 3.59 25.34) = 99.991% kept HA LYS+ 60 - QG2 VAL 62 7.39 +/- 0.17 2.593% * 0.2593% (0.02 0.02 0.02) = 0.007% HA TRP 51 - QG2 VAL 62 10.06 +/- 0.62 0.481% * 0.2917% (0.03 0.02 0.02) = 0.001% HA LYS+ 60 - QG2 VAL 73 14.14 +/- 1.75 0.075% * 0.2935% (0.03 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 VAL 62 15.82 +/- 1.21 0.031% * 0.6894% (0.06 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 VAL 73 17.38 +/- 1.63 0.019% * 0.7802% (0.07 0.02 0.02) = 0.000% T HB THR 61 - QG2 VAL 73 16.73 +/- 0.97 0.021% * 0.6096% (0.06 0.02 0.02) = 0.000% HA TRP 51 - QG2 VAL 73 19.28 +/- 1.41 0.009% * 0.3301% (0.03 0.02 0.02) = 0.000% Distance limit 5.26 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 = 0.134, support = 0.0143, residual support = 0.0143: QD TYR 83 - QG2 VAL 73 9.03 +/- 0.45 71.240% * 50.0937% (0.19 0.02 0.02) = 71.317% kept QD TYR 83 - QG2 VAL 62 10.63 +/- 0.85 28.760% * 49.9063% (0.19 0.02 0.02) = 28.683% Distance limit 5.50 A violated in 20 structures by 3.53 A, eliminated. Peak unassigned. Peak 3878 (6.87, 1.32, 21.79 ppm): 4 chemical-shift based assignments, quality = 0.791, support = 2.28, residual support = 7.7: QD PHE 21 - QG2 THR 46 3.65 +/- 0.80 67.571% * 98.1055% (0.79 2.29 7.72) = 99.766% kept HZ PHE 21 - QG2 THR 46 4.28 +/- 0.60 32.405% * 0.4800% (0.44 0.02 7.72) = 0.234% HD22 ASN 15 - QG2 THR 46 14.12 +/- 0.64 0.021% * 0.4018% (0.37 0.02 0.02) = 0.000% HD21 ASN 119 - QG2 THR 46 21.19 +/- 3.07 0.003% * 1.0127% (0.94 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 3879 (3.18, 1.42, 21.49 ppm): 10 chemical-shift based assignments, quality = 0.81, support = 1.47, residual support = 5.44: HB3 PHE 34 - QG2 THR 38 3.24 +/- 0.74 99.453% * 93.9888% (0.81 1.47 5.44) = 99.996% kept HB3 PHE 34 - HD3 LYS+ 44 11.89 +/- 1.38 0.167% * 1.3854% (0.88 0.02 0.02) = 0.002% HD3 ARG+ 84 - HD3 LYS+ 44 14.51 +/- 1.97 0.023% * 1.5413% (0.98 0.02 0.02) = 0.000% HD2 ARG+ 53 - HD3 LYS+ 44 13.19 +/- 2.13 0.096% * 0.3439% (0.22 0.02 0.02) = 0.000% HD3 ARG+ 84 - QG2 THR 38 14.62 +/- 2.01 0.022% * 1.4228% (0.90 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 44 11.98 +/- 1.25 0.083% * 0.3111% (0.20 0.02 0.02) = 0.000% HB3 HIS+ 98 - HD3 LYS+ 44 10.99 +/- 1.29 0.110% * 0.2091% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 THR 38 15.83 +/- 0.87 0.015% * 0.2871% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 53 - QG2 THR 38 16.73 +/- 0.98 0.012% * 0.3175% (0.20 0.02 0.02) = 0.000% HB3 HIS+ 98 - QG2 THR 38 14.84 +/- 0.97 0.018% * 0.1930% (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): Eliminated by volume filter. No tentative assignment possible. 28 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLN 102 - HA VAL 105 8.49 +/- 0.57 45.494% * 2.2452% (0.25 0.02 0.02) = 27.999% HA CYS 123 - HA VAL 73 10.47 +/- 0.82 14.155% * 6.2929% (0.71 0.02 0.02) = 24.417% HA SER 77 - HA VAL 73 10.66 +/- 0.60 12.108% * 6.2929% (0.71 0.02 0.02) = 20.886% HA ILE 100 - HA VAL 73 10.33 +/- 0.64 14.611% * 3.5866% (0.41 0.02 0.02) = 14.364% HA GLN 102 - HA VAL 73 13.28 +/- 0.93 3.561% * 3.5866% (0.41 0.02 0.02) = 3.501% HA GLN 102 - HB3 SER 49 15.12 +/- 0.87 1.540% * 3.1495% (0.36 0.02 0.02) = 1.329% HA ILE 100 - HA VAL 105 14.27 +/- 1.10 2.095% * 2.2452% (0.25 0.02 0.02) = 1.289% HA ILE 100 - HB3 SER 49 15.84 +/- 0.78 1.148% * 3.1495% (0.36 0.02 0.02) = 0.991% HB THR 79 - HA VAL 73 16.52 +/- 0.80 0.850% * 4.1347% (0.47 0.02 0.02) = 0.963% HA SER 77 - HB3 SER 49 18.05 +/- 2.03 0.595% * 5.5260% (0.62 0.02 0.02) = 0.902% HA MET 126 - HA VAL 73 17.84 +/- 1.42 0.592% * 4.9501% (0.56 0.02 0.02) = 0.804% HA LYS+ 32 - HB3 SER 49 18.24 +/- 0.71 0.469% * 5.3686% (0.61 0.02 0.02) = 0.690% HA LYS+ 32 - HA VAL 87 17.61 +/- 0.90 0.588% * 2.1795% (0.25 0.02 0.02) = 0.351% HB THR 79 - HB3 SER 49 20.63 +/- 1.03 0.231% * 3.6308% (0.41 0.02 0.02) = 0.230% HA SER 77 - HA VAL 105 22.80 +/- 2.79 0.176% * 3.9393% (0.45 0.02 0.02) = 0.190% HA SER 77 - HA VAL 87 19.66 +/- 0.76 0.300% * 2.2434% (0.25 0.02 0.02) = 0.184% HB THR 79 - HA VAL 87 18.52 +/- 0.78 0.437% * 1.4740% (0.17 0.02 0.02) = 0.176% HA LYS+ 32 - HA VAL 73 24.43 +/- 0.56 0.079% * 6.1137% (0.69 0.02 0.02) = 0.132% HA CYS 123 - HA VAL 105 24.53 +/- 2.97 0.116% * 3.9393% (0.45 0.02 0.02) = 0.125% HA CYS 123 - HA VAL 87 22.82 +/- 2.41 0.175% * 2.2434% (0.25 0.02 0.02) = 0.107% HA MET 126 - HA VAL 87 25.73 +/- 6.28 0.204% * 1.7647% (0.20 0.02 0.02) = 0.099% HA ILE 100 - HA VAL 87 20.32 +/- 1.58 0.277% * 1.2786% (0.14 0.02 0.02) = 0.097% HA CYS 123 - HB3 SER 49 28.57 +/- 2.39 0.038% * 5.5260% (0.62 0.02 0.02) = 0.058% HA MET 126 - HA VAL 105 30.35 +/- 4.71 0.043% * 3.0988% (0.35 0.02 0.02) = 0.037% HA MET 126 - HB3 SER 49 34.09 +/- 4.66 0.021% * 4.3469% (0.49 0.02 0.02) = 0.025% HA GLN 102 - HA VAL 87 26.30 +/- 1.62 0.056% * 1.2786% (0.14 0.02 0.02) = 0.020% HB THR 79 - HA VAL 105 29.83 +/- 2.31 0.027% * 2.5883% (0.29 0.02 0.02) = 0.019% HA LYS+ 32 - HA VAL 105 32.78 +/- 1.11 0.013% * 3.8272% (0.43 0.02 0.02) = 0.014% Peak unassigned. Peak 3883 (4.18, 4.18, 62.74 ppm): 4 diagonal assignments: HA VAL 73 - HA VAL 73 (0.77) kept HB3 SER 49 - HB3 SER 49 (0.61) 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): 39 chemical-shift based assignments, quality = 0.331, support = 4.41, residual support = 47.2: O HG3 PRO 104 - HA PRO 104 3.89 +/- 0.03 25.745% * 91.4541% (0.33 4.44 47.50) = 99.355% kept O HG2 PRO 112 - HA PRO 112 3.88 +/- 0.02 26.079% * 0.2267% (0.18 0.02 28.41) = 0.249% HB VAL 73 - HA PRO 112 5.00 +/- 1.11 14.247% * 0.2963% (0.24 0.02 2.55) = 0.178% O HG3 PRO 112 - HA PRO 112 3.97 +/- 0.02 23.062% * 0.1273% (0.10 0.02 28.41) = 0.124% HG2 PRO 86 - HA THR 95 7.16 +/- 2.67 5.446% * 0.2831% (0.23 0.02 0.02) = 0.065% HB2 GLU- 18 - HA THR 95 6.41 +/- 0.11 1.303% * 0.1717% (0.14 0.02 3.93) = 0.009% T HB3 GLU- 75 - HA PRO 112 5.95 +/- 0.39 2.339% * 0.0735% (0.06 0.02 5.24) = 0.007% HB2 LYS+ 108 - HA PRO 112 11.04 +/- 2.27 0.188% * 0.4570% (0.37 0.02 0.02) = 0.004% HG3 PRO 116 - HA PRO 112 12.15 +/- 2.56 0.904% * 0.0707% (0.06 0.02 0.02) = 0.003% HB2 LYS+ 108 - HA PRO 104 11.21 +/- 1.74 0.078% * 0.5662% (0.46 0.02 0.02) = 0.002% HB3 GLU- 109 - HA PRO 104 11.94 +/- 2.67 0.310% * 0.1415% (0.11 0.02 0.02) = 0.002% HB3 GLU- 109 - HA PRO 112 9.32 +/- 1.02 0.164% * 0.1142% (0.09 0.02 0.02) = 0.001% HB3 MET 118 - HA PRO 112 12.17 +/- 2.06 0.066% * 0.1562% (0.13 0.02 0.02) = 0.000% HG3 PRO 104 - HA PRO 112 19.46 +/- 3.68 0.017% * 0.3326% (0.27 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA THR 95 15.29 +/- 0.34 0.007% * 0.2349% (0.19 0.02 0.02) = 0.000% HB VAL 73 - HA PRO 104 17.71 +/- 2.06 0.004% * 0.3671% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HA PRO 104 17.51 +/- 1.98 0.005% * 0.2809% (0.23 0.02 0.02) = 0.000% HG3 PRO 112 - HA PRO 104 16.73 +/- 2.07 0.007% * 0.1578% (0.13 0.02 0.02) = 0.000% HB VAL 73 - HA THR 95 19.18 +/- 0.84 0.002% * 0.4455% (0.36 0.02 0.02) = 0.000% HB VAL 13 - HA THR 95 15.70 +/- 0.93 0.007% * 0.1206% (0.10 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 104 16.63 +/- 1.94 0.006% * 0.0910% (0.07 0.02 0.02) = 0.000% HG3 PRO 116 - HA PRO 104 18.91 +/- 3.91 0.006% * 0.0876% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 95 20.26 +/- 0.98 0.001% * 0.3409% (0.28 0.02 0.02) = 0.000% HG2 PRO 86 - HA PRO 112 19.98 +/- 2.19 0.002% * 0.1883% (0.15 0.02 0.02) = 0.000% HG3 PRO 112 - HA THR 95 20.92 +/- 1.14 0.001% * 0.1915% (0.15 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA THR 95 19.10 +/- 0.80 0.002% * 0.1105% (0.09 0.02 0.02) = 0.000% HB3 MET 118 - HA PRO 104 23.86 +/- 3.98 0.001% * 0.1936% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA THR 95 27.96 +/- 2.94 0.000% * 0.6872% (0.56 0.02 0.02) = 0.000% HG3 PRO 104 - HA THR 95 29.26 +/- 1.29 0.000% * 0.5001% (0.40 0.02 0.02) = 0.000% HB3 GLU- 109 - HA THR 95 26.21 +/- 2.61 0.000% * 0.1717% (0.14 0.02 0.02) = 0.000% HG2 PRO 86 - HA PRO 104 28.33 +/- 2.70 0.000% * 0.2333% (0.19 0.02 0.02) = 0.000% HB3 MET 118 - HA THR 95 28.94 +/- 2.71 0.000% * 0.2349% (0.19 0.02 0.02) = 0.000% HB2 GLU- 18 - HA PRO 112 27.67 +/- 0.85 0.000% * 0.1142% (0.09 0.02 0.02) = 0.000% HG3 PRO 116 - HA THR 95 30.50 +/- 3.62 0.000% * 0.1063% (0.09 0.02 0.02) = 0.000% HB2 GLU- 18 - HA PRO 104 30.41 +/- 0.66 0.000% * 0.1415% (0.11 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA PRO 104 37.20 +/- 0.88 0.000% * 0.1936% (0.16 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA PRO 112 35.97 +/- 1.07 0.000% * 0.1562% (0.13 0.02 0.02) = 0.000% HB VAL 13 - HA PRO 112 37.81 +/- 1.16 0.000% * 0.0802% (0.06 0.02 0.02) = 0.000% HB VAL 13 - HA PRO 104 41.12 +/- 1.05 0.000% * 0.0994% (0.08 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 3885 (1.84, 4.38, 63.05 ppm): 33 chemical-shift based assignments, quality = 0.278, support = 4.0, residual support = 47.5: O T HB2 PRO 104 - HA PRO 104 2.73 +/- 0.00 87.355% * 87.4086% (0.28 4.00 47.50) = 99.978% kept O HG2 PRO 112 - HA PRO 112 3.88 +/- 0.02 10.590% * 0.0904% (0.06 0.02 28.41) = 0.013% HB VAL 94 - HA THR 95 5.71 +/- 0.44 1.221% * 0.3282% (0.21 0.02 25.71) = 0.005% HG3 LYS+ 108 - HA PRO 112 10.69 +/- 2.95 0.256% * 0.2831% (0.18 0.02 0.02) = 0.001% T HB2 PRO 59 - HA PRO 104 9.05 +/- 1.01 0.085% * 0.6816% (0.43 0.02 0.02) = 0.001% HB2 LYS+ 66 - HA PRO 112 8.80 +/- 0.80 0.095% * 0.5613% (0.36 0.02 0.02) = 0.001% HB2 GLU- 109 - HA PRO 104 11.93 +/- 2.92 0.160% * 0.1797% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA PRO 112 9.91 +/- 1.08 0.050% * 0.3762% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA PRO 104 11.40 +/- 1.80 0.030% * 0.4950% (0.32 0.02 0.02) = 0.000% HB2 GLU- 109 - HA PRO 112 9.58 +/- 1.16 0.065% * 0.1450% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA PRO 112 10.84 +/- 1.62 0.042% * 0.1984% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA PRO 104 12.12 +/- 1.88 0.021% * 0.3507% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA PRO 104 14.27 +/- 1.64 0.006% * 0.6954% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA PRO 112 14.44 +/- 2.05 0.007% * 0.3060% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA PRO 112 15.30 +/- 1.39 0.003% * 0.3995% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA THR 95 16.31 +/- 1.12 0.002% * 0.5657% (0.36 0.02 0.02) = 0.000% T HB2 PRO 104 - HA PRO 112 18.89 +/- 3.26 0.003% * 0.3528% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA THR 95 18.27 +/- 0.94 0.001% * 0.8440% (0.54 0.02 0.02) = 0.000% T HB2 PRO 59 - HA PRO 112 17.82 +/- 2.15 0.001% * 0.5502% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA THR 95 17.75 +/- 1.42 0.001% * 0.2983% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA PRO 104 23.57 +/- 4.33 0.001% * 0.3791% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA THR 95 21.47 +/- 1.45 0.000% * 0.6007% (0.38 0.02 0.02) = 0.000% T HB2 PRO 59 - HA THR 95 22.64 +/- 1.92 0.000% * 0.8273% (0.53 0.02 0.02) = 0.000% HG2 PRO 112 - HA PRO 104 17.51 +/- 1.98 0.002% * 0.1120% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA PRO 104 23.05 +/- 1.64 0.000% * 0.4661% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 95 20.26 +/- 0.98 0.001% * 0.1359% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA THR 95 27.69 +/- 3.80 0.000% * 0.4257% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA PRO 104 24.86 +/- 2.13 0.000% * 0.2458% (0.16 0.02 0.02) = 0.000% HB2 GLU- 109 - HA THR 95 26.65 +/- 2.96 0.000% * 0.2181% (0.14 0.02 0.02) = 0.000% T HB2 PRO 104 - HA THR 95 30.69 +/- 0.91 0.000% * 0.5304% (0.34 0.02 0.02) = 0.000% HB VAL 94 - HA PRO 112 27.23 +/- 0.90 0.000% * 0.2183% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA THR 95 32.22 +/- 3.06 0.000% * 0.4601% (0.29 0.02 0.02) = 0.000% HB VAL 94 - HA PRO 104 29.67 +/- 0.65 0.000% * 0.2704% (0.17 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 3886 (0.10, 1.31, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.128, support = 3.84, residual support = 27.4: QG2 VAL 47 - QG2 THR 46 3.66 +/- 0.63 100.000% *100.0000% (0.13 3.84 27.43) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1897 with diagonal assignment : 212 without assignment possibility : 381 with one assignment possibility : 53 with multiple assignment possibilities : 1251 with given assignment possibilities : 0 with unique volume contribution : 1253 with multiple volume contributions : 0 eliminated by violation filter : 225 Peaks: selected : 1897 without assignment : 648 with assignment : 1249 with unique assignment : 1249 with multiple assignment : 0 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1249 Atoms with eliminated volume contribution > 2.5: HA ASN 15 5.0 HG LEU 17 3.4 QD1 LEU 17 2.9 QD2 LEU 17 3.0 HB3 GLU- 18 2.9 HA LEU 23 2.8 QD2 LEU 23 5.6 QB ALA 33 3.2 HB3 PHE 34 2.7 HB3 PRO 35 4.3 QG2 VAL 47 2.5 HD3 ARG+ 53 4.2 HA1 GLY 58 2.7 HG2 PRO 59 2.7 HD3 LYS+ 60 3.1 QD1 LEU 67 4.1 QD2 LEU 67 3.3 HB3 GLU- 75 3.5 QG2 VAL 87 3.0 QD2 LEU 90 2.7 QG2 THR 95 3.0 QG2 THR 96 3.3 QG1 VAL 99 3.5 QD1 ILE 100 4.8 QD1 ILE 101 4.3 HG3 LYS+ 113 6.0 QG2 VAL 125 3.6 Peak 2 (7.92, 7.88, 143.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (4.80, 7.84, 143.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (4.79, 7.77, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 5 (4.81, 7.66, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 6 (4.79, 7.41, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 7 (4.80, 7.34, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (4.80, 7.20, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (4.81, 7.15, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (4.81, 7.08, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 11 (4.81, 7.03, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (4.80, 6.94, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (4.80, 6.89, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.80, 6.82, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 15 (4.79, 6.75, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (4.80, 6.71, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (4.79, 6.65, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (4.81, 6.61, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.81, 6.52, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (4.81, 6.40, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.81, 6.32, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (4.81, 6.24, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (4.81, 6.18, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (4.80, 6.01, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 25 (4.80, 5.96, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 26 (4.81, 5.83, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 27 (4.81, 5.79, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.81, 5.73, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (4.81, 5.65, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 30 (4.81, 5.52, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (4.81, 5.47, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.81, 5.39, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.81, 5.32, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (4.81, 5.12, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (4.74, 13.02, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (4.75, 12.95, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (4.75, 12.89, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (4.76, 12.72, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 39 (4.68, 5.69, 143.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (4.62, 5.13, 143.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (-0.72, 5.12, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 42 (-0.77, 5.16, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.98, 13.02, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 44 (2.98, 12.94, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.97, 12.84, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (2.98, 12.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (2.98, 12.58, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 48 (2.98, 12.49, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 49 (2.98, 12.37, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 50 (2.98, 12.26, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 51 (2.97, 12.11, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 52 (2.98, 12.06, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (2.98, 12.00, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 54 (2.99, 11.73, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (2.98, 11.67, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 56 (2.98, 11.56, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (2.99, 10.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 58 (2.99, 10.04, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.99, 9.53, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 60 (2.99, 7.66, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (2.98, 6.93, 141.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 62 (2.98, 6.87, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 63 (2.98, 6.79, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (2.99, 6.68, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (2.98, 6.61, 141.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (2.98, 6.53, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (2.98, 6.46, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 68 (2.99, 6.40, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (2.98, 6.29, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (2.99, 6.20, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (2.99, 6.08, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.98, 6.01, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 73 (2.98, 5.93, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (2.98, 5.87, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (2.98, 5.81, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (2.98, 5.70, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (2.98, 5.63, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (2.98, 5.53, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (2.98, 5.50, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (2.98, 5.42, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (2.98, 5.36, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (2.98, 5.29, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (2.98, 5.24, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 84 (2.98, 5.21, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 85 (2.98, 5.12, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (2.97, 12.33, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (7.92, 7.88, 140.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.71, 7.67, 138.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (3.44, 7.05, 133.69 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 0.75, residual support = 2.24: T HA VAL 80 - QD TYR 83 2.75 +/- 0.50 98.095% * 87.7530% (0.55 0.75 2.24) = 99.944% kept HA VAL 40 - QD TYR 83 6.27 +/- 0.55 1.837% * 2.5070% (0.58 0.02 1.50) = 0.053% HA VAL 62 - QD TYR 83 11.51 +/- 0.79 0.032% * 4.0514% (0.95 0.02 0.02) = 0.001% HA ILE 48 - QD TYR 83 14.32 +/- 0.64 0.009% * 3.8155% (0.89 0.02 0.02) = 0.000% HA1 GLY 71 - QD TYR 83 11.82 +/- 0.47 0.026% * 0.7239% (0.17 0.02 0.02) = 0.000% HD3 PRO 31 - QD TYR 83 18.21 +/- 0.89 0.002% * 1.1492% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 259 (7.68, 7.05, 133.65 ppm): 1 chemical-shift based assignment, quality = 0.717, support = 5.6, residual support = 70.1: * HN TYR 83 - QD TYR 83 4.13 +/- 0.33 100.000% *100.0000% (0.72 5.60 70.15) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 272 (4.67, 7.06, 133.71 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 4.6, residual support = 70.1: * HA TYR 83 - QD TYR 83 1.98 +/- 0.06 99.969% * 99.2469% (0.93 4.60 70.15) = 100.000% kept HA LYS+ 120 - QD TYR 83 10.26 +/- 2.70 0.028% * 0.2791% (0.60 0.02 0.02) = 0.000% HA ASN 89 - QD TYR 83 12.28 +/- 1.81 0.003% * 0.3983% (0.86 0.02 0.02) = 0.000% HA GLN 16 - QD TYR 83 17.86 +/- 1.28 0.000% * 0.0756% (0.16 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 273 (3.35, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.945, support = 3.74, residual support = 70.1: O T HB3 TYR 83 - QD TYR 83 2.72 +/- 0.13 100.000% *100.0000% (0.95 3.74 70.15) = 100.000% kept Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 274 (7.33, 7.32, 133.43 ppm): 1 diagonal assignment: * QD PHE 34 - QD PHE 34 (0.75) kept Peak 280 (7.05, 7.05, 133.60 ppm): 1 diagonal assignment: * QD TYR 83 - QD TYR 83 (0.94) kept Peak 286 (3.16, 7.32, 133.39 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 3.63, residual support = 47.4: O T HB3 PHE 34 - QD PHE 34 2.47 +/- 0.16 99.994% * 98.6495% (0.86 3.63 47.44) = 100.000% kept HD3 ARG+ 84 - QD PHE 34 16.64 +/- 2.08 0.003% * 0.3545% (0.56 0.02 0.02) = 0.000% HB3 HIS+ 98 - QD PHE 34 15.72 +/- 0.54 0.002% * 0.3798% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 53 - QD PHE 34 17.11 +/- 1.36 0.001% * 0.4785% (0.76 0.02 0.02) = 0.000% T HA1 GLY 58 - QD PHE 34 17.14 +/- 1.17 0.001% * 0.1377% (0.22 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 288 (2.61, 7.32, 133.37 ppm): 6 chemical-shift based assignments, quality = 0.971, support = 3.63, residual support = 47.4: * O T HB2 PHE 34 - QD PHE 34 2.40 +/- 0.13 99.986% * 98.0545% (0.97 3.63 47.44) = 100.000% kept HE2 LYS+ 20 - QD PHE 34 11.04 +/- 0.61 0.012% * 0.4523% (0.81 0.02 0.02) = 0.000% T HA1 GLY 58 - QD PHE 34 17.14 +/- 1.17 0.001% * 0.5388% (0.97 0.02 0.02) = 0.000% HB2 ASP- 25 - QD PHE 34 20.09 +/- 1.00 0.000% * 0.3503% (0.63 0.02 0.02) = 0.000% HG2 MET 118 - QD PHE 34 25.59 +/- 3.02 0.000% * 0.5225% (0.94 0.02 0.02) = 0.000% HG2 PRO 112 - QD PHE 34 20.68 +/- 0.65 0.000% * 0.0817% (0.15 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 289 (1.57, 7.32, 133.45 ppm): 11 chemical-shift based assignments, quality = 0.957, support = 3.84, residual support = 40.2: T HB ILE 19 - QD PHE 34 3.51 +/- 0.48 55.456% * 96.8530% (0.96 3.85 40.32) = 99.742% kept T HB3 LYS+ 32 - QD PHE 34 3.89 +/- 0.34 27.324% * 0.2877% (0.55 0.02 29.21) = 0.146% HG LEU 17 - QD PHE 34 5.74 +/- 1.00 6.737% * 0.4981% (0.95 0.02 0.25) = 0.062% QB ALA 42 - QD PHE 34 5.26 +/- 0.81 7.294% * 0.3287% (0.63 0.02 0.02) = 0.045% T HD3 LYS+ 32 - QD PHE 34 5.53 +/- 0.36 2.942% * 0.0784% (0.15 0.02 29.21) = 0.004% T HB3 LEU 90 - QD PHE 34 10.10 +/- 0.97 0.095% * 0.2877% (0.55 0.02 0.02) = 0.001% HG12 ILE 29 - QD PHE 34 10.35 +/- 0.64 0.074% * 0.3287% (0.63 0.02 0.02) = 0.000% HG13 ILE 29 - QD PHE 34 10.86 +/- 0.70 0.056% * 0.2278% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 81 - QD PHE 34 14.38 +/- 1.77 0.015% * 0.4557% (0.87 0.02 0.02) = 0.000% T HD3 LYS+ 60 - QD PHE 34 17.81 +/- 1.97 0.003% * 0.4807% (0.92 0.02 0.02) = 0.000% QG2 THR 24 - QD PHE 34 16.52 +/- 0.64 0.004% * 0.1733% (0.33 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.41, 7.32, 133.40 ppm): 12 chemical-shift based assignments, quality = 0.721, support = 1.47, residual support = 5.44: QG2 THR 38 - QD PHE 34 3.23 +/- 0.56 98.430% * 87.6995% (0.72 1.47 5.44) = 99.976% kept QB ALA 37 - QD PHE 34 7.69 +/- 0.39 0.723% * 1.5859% (0.96 0.02 0.02) = 0.013% HD3 LYS+ 44 - QD PHE 34 10.04 +/- 1.17 0.219% * 1.4738% (0.89 0.02 0.02) = 0.004% QB ALA 93 - QD PHE 34 9.76 +/- 0.21 0.180% * 1.3159% (0.80 0.02 0.02) = 0.003% QB ALA 91 - QD PHE 34 10.30 +/- 0.60 0.144% * 1.3159% (0.80 0.02 0.02) = 0.002% HD3 LYS+ 20 - QD PHE 34 10.59 +/- 0.49 0.121% * 0.7367% (0.45 0.02 0.02) = 0.001% HG LEU 90 - QD PHE 34 10.63 +/- 1.54 0.139% * 0.4569% (0.28 0.02 0.02) = 0.001% HG LEU 67 - QD PHE 34 12.76 +/- 1.22 0.037% * 1.3726% (0.83 0.02 0.02) = 0.001% HG13 ILE 100 - QD PHE 34 18.72 +/- 0.94 0.004% * 1.3159% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD PHE 34 20.92 +/- 1.22 0.002% * 0.9304% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD PHE 34 25.85 +/- 2.44 0.001% * 0.9967% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD PHE 34 25.26 +/- 2.29 0.001% * 0.7999% (0.48 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 291 (0.69, 7.32, 133.42 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 6.13, residual support = 40.3: T QD1 ILE 19 - QD PHE 34 2.47 +/- 0.55 92.584% * 98.1027% (1.00 6.13 40.32) = 99.974% kept HG12 ILE 19 - QD PHE 34 4.75 +/- 0.85 6.946% * 0.3137% (0.98 0.02 40.32) = 0.024% QG2 VAL 94 - QD PHE 34 7.31 +/- 0.61 0.404% * 0.3172% (0.99 0.02 0.02) = 0.001% T QG2 ILE 48 - QD PHE 34 11.61 +/- 0.64 0.018% * 0.3186% (1.00 0.02 0.02) = 0.000% QG2 THR 96 - QD PHE 34 10.57 +/- 0.61 0.026% * 0.1684% (0.53 0.02 0.02) = 0.000% QG1 VAL 62 - QD PHE 34 11.89 +/- 1.24 0.015% * 0.1812% (0.57 0.02 0.02) = 0.000% QG2 ILE 68 - QD PHE 34 14.67 +/- 0.59 0.004% * 0.3172% (0.99 0.02 0.02) = 0.000% QG2 ILE 101 - QD PHE 34 16.22 +/- 0.47 0.002% * 0.2810% (0.88 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.92, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.305, support = 4.66, residual support = 42.0: * HN PHE 21 - QD PHE 21 2.55 +/- 0.31 95.831% * 98.3619% (0.31 4.66 42.03) = 99.989% kept HN ARG+ 22 - QD PHE 21 4.57 +/- 0.19 4.039% * 0.2394% (0.17 0.02 5.61) = 0.010% HN THR 96 - QD PHE 21 8.41 +/- 0.52 0.109% * 0.3043% (0.22 0.02 0.02) = 0.000% HN GLN 102 - QD PHE 21 10.72 +/- 0.69 0.021% * 1.0944% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.02, 6.88, 131.81 ppm): 1 chemical-shift based assignment, quality = 0.441, support = 2.51, residual support = 42.0: O T QE PHE 21 - QD PHE 21 2.23 +/- 0.00 100.000% *100.0000% (0.44 2.51 42.03) = 100.000% kept Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 298 (6.89, 6.88, 131.83 ppm): 1 diagonal assignment: * QD PHE 21 - QD PHE 21 (0.98) kept Peak 299 (2.96, 6.88, 131.80 ppm): 5 chemical-shift based assignments, quality = 0.646, support = 3.72, residual support = 42.0: O T HB2 PHE 21 - QD PHE 21 2.40 +/- 0.15 99.970% * 98.8947% (0.65 3.72 42.03) = 100.000% kept HA1 GLY 58 - QD PHE 21 10.00 +/- 0.94 0.028% * 0.4313% (0.52 0.02 0.02) = 0.000% HE3 LYS+ 55 - QD PHE 21 16.01 +/- 1.41 0.002% * 0.1194% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 113 - QD PHE 21 20.29 +/- 2.73 0.000% * 0.2905% (0.35 0.02 0.02) = 0.000% HE2 LYS+ 117 - QD PHE 21 25.76 +/- 3.44 0.000% * 0.2640% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 300 (2.76, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.81, residual support = 25.5: HE3 LYS+ 20 - QD PHE 21 4.64 +/- 0.15 98.709% * 98.9391% (0.69 3.81 25.48) = 99.991% kept HA1 GLY 58 - QD PHE 21 10.00 +/- 0.94 1.262% * 0.7007% (0.93 0.02 0.02) = 0.009% T HB2 ASN 119 - QD PHE 21 20.27 +/- 2.05 0.018% * 0.1498% (0.20 0.02 0.02) = 0.000% HB3 ASP- 115 - QD PHE 21 22.04 +/- 2.19 0.011% * 0.2104% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.94, 6.89, 131.81 ppm): 15 chemical-shift based assignments, quality = 0.717, support = 4.77, residual support = 43.6: T HB ILE 29 - QD PHE 21 3.30 +/- 0.71 96.843% * 95.7407% (0.72 4.77 43.60) = 99.988% kept HG3 PRO 31 - QD PHE 21 7.53 +/- 1.15 1.532% * 0.4222% (0.75 0.02 0.02) = 0.007% T HB2 LEU 23 - QD PHE 21 7.30 +/- 0.40 1.431% * 0.2906% (0.52 0.02 2.65) = 0.004% HB2 GLU- 75 - QD PHE 21 14.07 +/- 0.90 0.027% * 0.5226% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 55 - QD PHE 21 14.37 +/- 0.57 0.024% * 0.4424% (0.79 0.02 0.02) = 0.000% HB3 GLU- 56 - QD PHE 21 14.72 +/- 0.76 0.021% * 0.2689% (0.48 0.02 0.02) = 0.000% HB3 GLN 102 - QD PHE 21 12.26 +/- 0.80 0.061% * 0.0852% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - QD PHE 21 14.88 +/- 0.72 0.018% * 0.1995% (0.36 0.02 0.02) = 0.000% HB2 GLU- 10 - QD PHE 21 20.76 +/- 1.42 0.003% * 0.5415% (0.97 0.02 0.02) = 0.000% HB2 PRO 116 - QD PHE 21 22.11 +/- 3.65 0.003% * 0.5415% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD PHE 21 17.08 +/- 1.24 0.010% * 0.1536% (0.27 0.02 0.02) = 0.000% HB2 PRO 112 - QD PHE 21 16.61 +/- 0.85 0.010% * 0.1460% (0.26 0.02 0.02) = 0.000% HB3 GLU- 109 - QD PHE 21 18.77 +/- 2.20 0.008% * 0.1705% (0.30 0.02 0.02) = 0.000% HB VAL 13 - QD PHE 21 18.41 +/- 0.73 0.006% * 0.2271% (0.41 0.02 0.02) = 0.000% HG3 PRO 116 - QD PHE 21 22.34 +/- 3.60 0.003% * 0.2477% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.66, 6.88, 131.76 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 0.0182, residual support = 0.258: HB3 MET 97 - QD PHE 21 4.21 +/- 0.68 86.082% * 14.0414% (0.88 0.02 0.28) = 91.226% kept HB3 ARG+ 22 - QD PHE 21 6.64 +/- 0.31 6.774% * 10.1961% (0.64 0.02 5.61) = 5.213% HG13 ILE 19 - QD PHE 21 7.03 +/- 0.51 5.391% * 4.1271% (0.26 0.02 3.56) = 1.679% HB ILE 100 - QD PHE 21 9.39 +/- 0.56 1.101% * 14.7122% (0.92 0.02 0.02) = 1.222% HB3 LYS+ 66 - QD PHE 21 10.80 +/- 0.55 0.446% * 14.8106% (0.93 0.02 0.02) = 0.498% HG3 ARG+ 84 - QD PHE 21 12.95 +/- 1.20 0.126% * 11.8858% (0.74 0.02 0.02) = 0.113% HB3 LYS+ 81 - QD PHE 21 16.53 +/- 0.66 0.032% * 11.3438% (0.71 0.02 0.02) = 0.027% HD3 LYS+ 55 - QD PHE 21 15.39 +/- 1.34 0.047% * 5.5709% (0.35 0.02 0.02) = 0.020% HB3 MET 126 - QD PHE 21 26.55 +/- 2.78 0.002% * 13.3121% (0.83 0.02 0.02) = 0.002% 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 303 (0.94, 6.88, 131.84 ppm): 11 chemical-shift based assignments, quality = 0.834, support = 4.42, residual support = 43.5: QG2 ILE 29 - QD PHE 21 2.29 +/- 0.50 63.929% * 95.9684% (0.84 4.43 43.60) = 99.863% kept QG2 VAL 99 - QD PHE 21 2.61 +/- 0.53 35.905% * 0.2325% (0.45 0.02 18.58) = 0.136% QG2 VAL 62 - QD PHE 21 8.89 +/- 0.90 0.082% * 0.4906% (0.95 0.02 0.02) = 0.001% QD1 LEU 17 - QD PHE 21 9.13 +/- 0.64 0.026% * 0.4906% (0.95 0.02 0.02) = 0.000% QG2 VAL 80 - QD PHE 21 9.29 +/- 1.11 0.033% * 0.2525% (0.49 0.02 0.02) = 0.000% HG12 ILE 68 - QD PHE 21 10.37 +/- 1.00 0.013% * 0.3563% (0.69 0.02 0.02) = 0.000% QG2 VAL 73 - QD PHE 21 12.36 +/- 1.05 0.004% * 0.4499% (0.87 0.02 0.02) = 0.000% HB2 ARG+ 84 - QD PHE 21 13.92 +/- 1.48 0.004% * 0.4652% (0.90 0.02 0.02) = 0.000% QG1 VAL 105 - QD PHE 21 15.46 +/- 1.52 0.002% * 0.5006% (0.97 0.02 0.02) = 0.000% QG2 VAL 105 - QD PHE 21 15.92 +/- 1.43 0.001% * 0.4788% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD PHE 21 17.99 +/- 2.61 0.000% * 0.3146% (0.61 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.33, 7.33, 131.44 ppm): 1 diagonal assignment: * QE PHE 34 - QE PHE 34 (1.00) kept Peak 313 (1.58, 7.34, 131.42 ppm): 10 chemical-shift based assignments, quality = 0.899, support = 4.84, residual support = 29.2: T HB3 LYS+ 32 - QE PHE 34 2.53 +/- 0.42 66.163% * 98.3726% (0.90 4.85 29.21) = 99.864% kept T HB ILE 19 - QE PHE 34 3.37 +/- 0.76 23.771% * 0.2948% (0.65 0.02 40.32) = 0.108% T HD3 LYS+ 32 - QE PHE 34 3.81 +/- 0.38 7.561% * 0.2089% (0.46 0.02 29.21) = 0.024% QB ALA 42 - QE PHE 34 5.28 +/- 1.10 2.168% * 0.1070% (0.24 0.02 0.02) = 0.004% HG LEU 17 - QE PHE 34 7.77 +/- 1.11 0.250% * 0.2776% (0.62 0.02 0.25) = 0.001% HG12 ILE 29 - QE PHE 34 8.36 +/- 0.65 0.076% * 0.1070% (0.24 0.02 0.02) = 0.000% T HB3 LEU 90 - QE PHE 34 11.75 +/- 1.06 0.009% * 0.0849% (0.19 0.02 0.02) = 0.000% T HD3 LYS+ 60 - QE PHE 34 16.53 +/- 2.01 0.001% * 0.2429% (0.54 0.02 0.02) = 0.000% HD3 LYS+ 81 - QE PHE 34 16.07 +/- 1.68 0.001% * 0.2089% (0.46 0.02 0.02) = 0.000% HG2 LYS+ 110 - QE PHE 34 24.65 +/- 2.13 0.000% * 0.0955% (0.21 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 314 (1.40, 7.35, 131.45 ppm): 11 chemical-shift based assignments, quality = 0.159, support = 1.49, residual support = 5.42: QG2 THR 38 - QE PHE 34 4.41 +/- 0.59 90.859% * 69.8654% (0.16 1.50 5.44) = 99.608% kept HD3 LYS+ 20 - QE PHE 34 9.39 +/- 0.69 1.383% * 4.5428% (0.78 0.02 0.02) = 0.099% QG2 THR 39 - QE PHE 34 8.32 +/- 1.22 3.142% * 1.9352% (0.33 0.02 0.02) = 0.095% QB ALA 37 - QE PHE 34 9.37 +/- 0.46 1.118% * 3.5974% (0.62 0.02 0.02) = 0.063% QB ALA 93 - QE PHE 34 10.05 +/- 0.57 0.899% * 4.4528% (0.76 0.02 0.02) = 0.063% HD3 LYS+ 44 - QE PHE 34 9.45 +/- 1.24 1.751% * 1.6057% (0.28 0.02 0.02) = 0.044% HG LEU 67 - QE PHE 34 12.91 +/- 1.30 0.202% * 4.3453% (0.75 0.02 0.02) = 0.014% QB ALA 91 - QE PHE 34 11.22 +/- 0.87 0.538% * 1.1738% (0.20 0.02 0.02) = 0.010% HG13 ILE 68 - QE PHE 34 16.68 +/- 1.24 0.042% * 2.8551% (0.49 0.02 0.02) = 0.002% HG13 ILE 100 - QE PHE 34 17.88 +/- 0.86 0.025% * 4.4528% (0.76 0.02 0.02) = 0.002% HG2 LYS+ 78 - QE PHE 34 16.58 +/- 0.69 0.040% * 1.1738% (0.20 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 318 (0.69, 7.34, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.89, support = 5.59, residual support = 40.3: T QD1 ILE 19 - QE PHE 34 3.60 +/- 0.70 87.002% * 97.8299% (0.89 5.59 40.32) = 99.951% kept HG12 ILE 19 - QE PHE 34 5.55 +/- 1.04 9.533% * 0.3250% (0.83 0.02 40.32) = 0.036% QG2 VAL 94 - QE PHE 34 6.84 +/- 0.60 2.671% * 0.3345% (0.85 0.02 0.02) = 0.010% T QG2 ILE 48 - QE PHE 34 10.42 +/- 0.75 0.307% * 0.3570% (0.91 0.02 0.02) = 0.001% QG2 THR 96 - QE PHE 34 10.08 +/- 0.89 0.233% * 0.2489% (0.63 0.02 0.02) = 0.001% QG1 VAL 62 - QE PHE 34 11.40 +/- 1.23 0.187% * 0.1490% (0.38 0.02 0.02) = 0.000% QG2 ILE 68 - QE PHE 34 14.44 +/- 0.66 0.029% * 0.3345% (0.85 0.02 0.02) = 0.000% QG2 ILE 101 - QE PHE 34 14.91 +/- 0.51 0.028% * 0.3405% (0.87 0.02 0.02) = 0.000% HG LEU 74 - QE PHE 34 17.23 +/- 1.22 0.011% * 0.0807% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 320 (7.34, 7.04, 130.49 ppm): 7 chemical-shift based assignments, quality = 0.258, support = 1.48, residual support = 15.8: HN VAL 47 - QE PHE 21 3.81 +/- 0.65 68.601% * 86.9711% (0.26 1.50 16.05) = 98.470% kept QE PHE 34 - QE PHE 21 5.29 +/- 0.68 15.297% * 3.1382% (0.71 0.02 0.02) = 0.792% HZ PHE 34 - QE PHE 21 5.69 +/- 1.01 11.640% * 3.1382% (0.71 0.02 0.02) = 0.603% QD PHE 34 - QE PHE 21 6.56 +/- 0.48 3.198% * 1.4101% (0.32 0.02 0.02) = 0.074% HZ2 TRP 51 - QE PHE 21 8.00 +/- 0.78 1.114% * 3.1382% (0.71 0.02 0.02) = 0.058% HE22 GLN 102 - QE PHE 21 12.78 +/- 1.70 0.087% * 1.1596% (0.26 0.02 0.02) = 0.002% HN ARG+ 84 - QE PHE 21 12.56 +/- 0.97 0.064% * 1.0446% (0.24 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 321 (7.05, 7.04, 130.39 ppm): 1 diagonal assignment: * QE PHE 21 - QE PHE 21 (0.94) kept Peak 322 (0.92, 7.04, 130.39 ppm): 15 chemical-shift based assignments, quality = 0.271, support = 1.36, residual support = 43.3: QG2 ILE 29 - QE PHE 21 3.11 +/- 0.69 72.094% * 68.8634% (0.27 1.37 43.60) = 99.386% kept QG1 VAL 47 - QE PHE 21 4.59 +/- 0.67 12.183% * 1.1188% (0.30 0.02 16.05) = 0.273% QG2 VAL 40 - QE PHE 21 4.52 +/- 0.76 13.387% * 0.9039% (0.24 0.02 0.02) = 0.242% QG2 VAL 80 - QE PHE 21 7.88 +/- 1.05 0.487% * 3.5531% (0.96 0.02 0.02) = 0.035% QG2 VAL 62 - QE PHE 21 7.65 +/- 0.95 1.042% * 1.4902% (0.40 0.02 0.02) = 0.031% QD1 LEU 17 - QE PHE 21 8.32 +/- 0.60 0.281% * 2.9026% (0.78 0.02 0.02) = 0.016% QD1 LEU 67 - QE PHE 21 8.05 +/- 0.46 0.322% * 1.3604% (0.37 0.02 0.02) = 0.009% HG12 ILE 68 - QE PHE 21 11.46 +/- 0.99 0.041% * 3.5928% (0.97 0.02 0.02) = 0.003% QG2 VAL 87 - QE PHE 21 10.02 +/- 0.94 0.102% * 0.9039% (0.24 0.02 0.02) = 0.002% HB2 ARG+ 84 - QE PHE 21 13.79 +/- 1.68 0.029% * 3.1443% (0.85 0.02 0.02) = 0.002% QG2 VAL 73 - QE PHE 21 12.94 +/- 0.95 0.019% * 1.1188% (0.30 0.02 0.02) = 0.000% QG1 VAL 105 - QE PHE 21 16.45 +/- 1.47 0.005% * 2.7702% (0.75 0.02 0.02) = 0.000% QG2 VAL 105 - QE PHE 21 16.92 +/- 1.45 0.004% * 3.0277% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 110 - QE PHE 21 19.08 +/- 2.57 0.002% * 3.6249% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 117 - QE PHE 21 23.25 +/- 3.65 0.001% * 1.6251% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 323 (6.89, 7.04, 130.37 ppm): 3 chemical-shift based assignments, quality = 0.975, support = 2.51, residual support = 42.0: O QD PHE 21 - QE PHE 21 2.23 +/- 0.00 99.998% * 98.6273% (0.97 2.51 42.03) = 100.000% kept HD22 ASN 15 - QE PHE 21 14.46 +/- 0.63 0.001% * 0.6620% (0.82 0.02 0.02) = 0.000% HD21 ASN 119 - QE PHE 21 19.14 +/- 2.83 0.000% * 0.7108% (0.88 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 324 (7.29, 7.27, 129.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 326 (6.87, 6.85, 129.44 ppm): 1 diagonal assignment: * HZ PHE 21 - HZ PHE 21 (0.78) kept Peak 328 (7.34, 7.33, 128.64 ppm): 1 diagonal assignment: * HZ PHE 34 - HZ PHE 34 (0.94) kept Peak 332 (1.59, 7.33, 128.62 ppm): 8 chemical-shift based assignments, quality = 0.929, support = 3.94, residual support = 29.2: T HB3 LYS+ 32 - HZ PHE 34 2.94 +/- 0.63 71.952% * 98.6108% (0.93 3.94 29.21) = 99.859% kept T HD3 LYS+ 32 - HZ PHE 34 4.03 +/- 0.87 19.835% * 0.4328% (0.81 0.02 29.21) = 0.121% T HB ILE 19 - HZ PHE 34 5.16 +/- 0.85 8.107% * 0.1767% (0.33 0.02 40.32) = 0.020% HG LEU 17 - HZ PHE 34 9.92 +/- 1.14 0.099% * 0.1599% (0.30 0.02 0.25) = 0.000% T HD3 LYS+ 60 - HZ PHE 34 17.94 +/- 2.25 0.003% * 0.1292% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 81 - HZ PHE 34 19.03 +/- 1.83 0.002% * 0.1025% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 78 - HZ PHE 34 20.13 +/- 0.80 0.001% * 0.1154% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 110 - HZ PHE 34 27.56 +/- 2.48 0.000% * 0.2726% (0.51 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 333 (1.32, 7.33, 128.67 ppm): 3 chemical-shift based assignments, quality = 0.919, support = 0.02, residual support = 0.02: T QG2 THR 46 - HZ PHE 34 5.53 +/- 0.98 99.891% * 61.3100% (0.92 0.02 0.02) = 99.966% kept QB ALA 103 - HZ PHE 34 20.21 +/- 1.09 0.054% * 26.1176% (0.39 0.02 0.02) = 0.023% HB2 LYS+ 55 - HZ PHE 34 20.09 +/- 0.98 0.055% * 12.5723% (0.19 0.02 0.02) = 0.011% Distance limit 5.25 A violated in 13 structures by 0.51 A, eliminated. Peak unassigned. Peak 334 (9.49, 7.15, 128.31 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 1.37, residual support = 86.4: * O HE1 TRP 51 - HD1 TRP 51 2.64 +/- 0.00 99.997% * 98.0773% (0.87 1.37 86.42) = 100.000% kept HN ALA 70 - HD1 TRP 51 20.30 +/- 0.88 0.001% * 1.6339% (0.99 0.02 0.02) = 0.000% HN HIS+ 98 - HD1 TRP 51 15.37 +/- 0.50 0.003% * 0.2887% (0.17 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.16, 7.15, 128.32 ppm): 1 diagonal assignment: * HD1 TRP 51 - HD1 TRP 51 (0.95) kept Peak 341 (3.04, 7.15, 128.34 ppm): 3 chemical-shift based assignments, quality = 0.437, support = 3.2, residual support = 86.3: O HB3 TRP 51 - HD1 TRP 51 3.48 +/- 0.16 77.969% * 98.3860% (0.44 3.20 86.42) = 99.837% kept HA1 GLY 58 - HD1 TRP 51 4.72 +/- 1.20 22.030% * 0.5673% (0.40 0.02 3.50) = 0.163% HB3 HIS+ 14 - HD1 TRP 51 21.38 +/- 0.45 0.002% * 1.0468% (0.75 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 342 (1.79, 7.15, 128.34 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 0.987, residual support = 5.64: HG3 ARG+ 53 - HD1 TRP 51 4.37 +/- 0.54 99.687% * 89.7220% (0.92 0.99 5.64) = 99.994% kept HB3 LYS+ 63 - HD1 TRP 51 14.33 +/- 1.25 0.110% * 1.6449% (0.83 0.02 0.02) = 0.002% HG2 PRO 31 - HD1 TRP 51 15.12 +/- 0.52 0.078% * 1.9649% (0.99 0.02 0.02) = 0.002% HG3 LYS+ 63 - HD1 TRP 51 16.26 +/- 1.44 0.051% * 1.9518% (0.98 0.02 0.02) = 0.001% HB3 GLU- 18 - HD1 TRP 51 16.35 +/- 0.61 0.045% * 1.3527% (0.68 0.02 0.02) = 0.001% HB3 LYS+ 108 - HD1 TRP 51 22.28 +/- 2.51 0.009% * 1.6449% (0.83 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD1 TRP 51 23.60 +/- 2.01 0.006% * 0.8829% (0.45 0.02 0.02) = 0.000% HB2 GLU- 109 - HD1 TRP 51 22.04 +/- 2.94 0.010% * 0.4910% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 72 - HD1 TRP 51 25.49 +/- 1.19 0.003% * 0.3449% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 346 (7.22, 7.22, 127.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 350 (7.34, 7.20, 125.23 ppm): 6 chemical-shift based assignments, quality = 0.988, support = 1.76, residual support = 86.4: * O HZ2 TRP 51 - HH2 TRP 51 2.52 +/- 0.00 99.744% * 95.9124% (0.99 1.76 86.42) = 99.998% kept HN VAL 47 - HH2 TRP 51 6.95 +/- 0.36 0.243% * 0.6218% (0.56 0.02 7.36) = 0.002% QE PHE 34 - HH2 TRP 51 12.95 +/- 0.54 0.006% * 1.0886% (0.99 0.02 0.02) = 0.000% HZ PHE 34 - HH2 TRP 51 13.94 +/- 0.78 0.004% * 1.0886% (0.99 0.02 0.02) = 0.000% QD PHE 34 - HH2 TRP 51 14.47 +/- 0.50 0.003% * 0.7105% (0.64 0.02 0.02) = 0.000% HN ARG+ 84 - HH2 TRP 51 18.15 +/- 0.88 0.001% * 0.5779% (0.52 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 351 (6.74, 7.20, 125.26 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 2.0, residual support = 86.4: * O HZ3 TRP 51 - HH2 TRP 51 2.44 +/- 0.00 99.996% * 99.2056% (0.99 2.00 86.42) = 100.000% kept QE TYR 83 - HH2 TRP 51 13.39 +/- 0.85 0.004% * 0.7944% (0.79 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 352 (0.58, 7.19, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.876, support = 4.97, residual support = 39.0: T QD1 LEU 23 - HH2 TRP 51 2.68 +/- 0.62 43.008% * 99.3898% (0.88 4.97 39.02) = 99.840% kept T QD1 ILE 101 - HH2 TRP 51 2.45 +/- 0.36 56.966% * 0.1204% (0.26 0.02 5.71) = 0.160% QG2 ILE 48 - HH2 TRP 51 9.00 +/- 0.51 0.026% * 0.0609% (0.13 0.02 0.02) = 0.000% QG2 VAL 122 - HH2 TRP 51 16.41 +/- 0.91 0.001% * 0.4290% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 353 (7.20, 7.43, 125.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 354 (7.21, 7.20, 125.10 ppm): 2 diagonal assignments: HH2 TRP 51 - HH2 TRP 51 (0.69) kept HN TRP 51 - HN TRP 51 (0.25) Peak 355 (7.47, 7.21, 124.95 ppm): 2 chemical-shift based assignments, quality = 0.131, support = 2.17, residual support = 46.1: HE3 TRP 51 - HN TRP 51 5.31 +/- 0.33 23.854% * 78.4875% (0.25 4.06 86.42) = 53.335% kept O HE3 TRP 51 - HH2 TRP 51 4.34 +/- 0.00 76.146% * 21.5125% (0.09 2.99 86.42) = 46.665% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 356 (6.93, 6.87, 124.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 357 (1.44, 12.99, 124.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 358 (7.37, 7.48, 122.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 359 (7.37, 7.41, 122.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 360 (7.37, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 361 (7.37, 7.32, 122.61 ppm): 2 chemical-shift based assignments, quality = 0.201, support = 0.013, residual support = 0.013: HE22 GLN 102 - HN VAL 47 13.48 +/- 1.86 23.073% * 86.2158% (0.31 0.02 0.02) = 65.230% kept HN GLU- 64 - HN VAL 47 10.52 +/- 0.60 76.927% * 13.7842% (0.05 0.02 0.02) = 34.770% Distance limit 5.07 A violated in 20 structures by 8.41 A, eliminated. Peak unassigned. Peak 362 (7.37, 7.28, 122.66 ppm): 2 chemical-shift based assignments, quality = 0.0202, support = 0.0117, residual support = 0.0117: HE22 GLN 102 - HN VAL 47 13.48 +/- 1.86 23.073% * 82.3465% (0.03 0.02 0.02) = 58.318% kept HN GLU- 64 - HN VAL 47 10.52 +/- 0.60 76.927% * 17.6535% (0.01 0.02 0.02) = 41.682% Distance limit 5.50 A violated in 20 structures by 7.98 A, eliminated. Peak unassigned. Peak 363 (7.27, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (7.37, 7.25, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (7.51, 6.72, 122.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 366 (7.20, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.15, 7.14, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 368 (6.73, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 369 (1.01, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 370 (0.89, 6.73, 122.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 371 (0.57, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 372 (7.10, 7.08, 121.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 373 (7.03, 6.99, 121.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 374 (6.99, 6.97, 121.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 375 (7.31, 7.30, 121.18 ppm): 1 diagonal assignment: HN ARG+ 84 - HN ARG+ 84 (0.44) kept Peak 376 (6.93, 6.91, 121.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 377 (7.66, 7.65, 120.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 378 (7.50, 7.49, 120.20 ppm): 1 diagonal assignment: * HE3 TRP 51 - HE3 TRP 51 (0.92) kept Peak 379 (6.72, 7.49, 120.23 ppm): 2 chemical-shift based assignments, quality = 0.361, support = 2.85, residual support = 86.4: O HZ3 TRP 51 - HE3 TRP 51 2.49 +/- 0.00 99.997% * 98.5888% (0.36 2.85 86.42) = 100.000% kept QE TYR 83 - HE3 TRP 51 14.25 +/- 0.93 0.003% * 1.4112% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 380 (0.89, 7.49, 120.17 ppm): 10 chemical-shift based assignments, quality = 0.817, support = 2.23, residual support = 7.36: QG1 VAL 47 - HE3 TRP 51 3.57 +/- 0.31 99.281% * 94.4021% (0.82 2.23 7.36) = 99.995% kept QG2 VAL 40 - HE3 TRP 51 9.82 +/- 0.91 0.311% * 0.9082% (0.88 0.02 0.02) = 0.003% QD1 LEU 67 - HE3 TRP 51 12.26 +/- 0.71 0.073% * 0.7740% (0.75 0.02 0.02) = 0.001% QG2 ILE 100 - HE3 TRP 51 10.02 +/- 0.43 0.232% * 0.2004% (0.19 0.02 0.02) = 0.000% QG1 VAL 80 - HE3 TRP 51 14.29 +/- 1.00 0.032% * 1.0038% (0.97 0.02 0.02) = 0.000% QG2 VAL 87 - HE3 TRP 51 14.72 +/- 1.03 0.024% * 0.9082% (0.88 0.02 0.02) = 0.000% QG2 VAL 80 - HE3 TRP 51 13.89 +/- 1.37 0.038% * 0.1563% (0.15 0.02 0.02) = 0.000% QG2 VAL 125 - HE3 TRP 51 21.75 +/- 1.53 0.002% * 0.7740% (0.75 0.02 0.02) = 0.000% QD1 LEU 90 - HE3 TRP 51 19.22 +/- 1.32 0.005% * 0.1774% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE3 TRP 51 28.04 +/- 3.88 0.001% * 0.6957% (0.67 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 411 (7.00, 5.54, 120.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 446 (3.07, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 447 (3.04, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 448 (2.97, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 452 (6.93, 12.85, 119.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 460 (6.92, 7.26, 119.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.17, 6.73, 118.66 ppm): 15 chemical-shift based assignments, quality = 0.324, support = 1.49, residual support = 5.08: HB3 LYS+ 78 - QE TYR 83 4.17 +/- 0.53 77.380% * 72.2410% (0.33 1.50 5.12) = 99.147% kept HB2 ASP- 82 - QE TYR 83 6.04 +/- 0.90 12.379% * 2.5324% (0.86 0.02 21.31) = 0.556% HB3 GLU- 75 - QE TYR 83 6.54 +/- 0.50 6.936% * 1.2061% (0.41 0.02 0.02) = 0.148% HG2 PRO 112 - QE TYR 83 7.76 +/- 0.56 2.355% * 2.7325% (0.93 0.02 0.02) = 0.114% HG3 GLU- 64 - QE TYR 83 11.98 +/- 0.97 0.180% * 2.6923% (0.91 0.02 0.02) = 0.009% HG2 GLU- 64 - QE TYR 83 12.05 +/- 1.18 0.169% * 2.7039% (0.92 0.02 0.02) = 0.008% HB VAL 47 - QE TYR 83 11.02 +/- 0.65 0.275% * 1.3745% (0.47 0.02 0.02) = 0.007% HB VAL 99 - QE TYR 83 12.20 +/- 0.60 0.139% * 1.9397% (0.66 0.02 0.02) = 0.005% HG2 GLN 102 - QE TYR 83 13.42 +/- 1.00 0.084% * 2.6067% (0.89 0.02 0.02) = 0.004% HB3 PRO 35 - QE TYR 83 15.64 +/- 0.95 0.031% * 1.6873% (0.57 0.02 0.02) = 0.001% HG2 MET 126 - QE TYR 83 17.60 +/- 3.98 0.030% * 0.6287% (0.21 0.02 0.02) = 0.000% HA1 GLY 58 - QE TYR 83 16.61 +/- 0.65 0.021% * 0.8397% (0.29 0.02 0.02) = 0.000% HG2 PRO 104 - QE TYR 83 21.63 +/- 2.61 0.006% * 2.6067% (0.89 0.02 0.02) = 0.000% HG2 GLN 16 - QE TYR 83 19.82 +/- 1.23 0.007% * 2.1580% (0.73 0.02 0.02) = 0.000% HB3 PRO 104 - QE TYR 83 21.08 +/- 2.20 0.006% * 2.0505% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 475 (7.06, 6.73, 118.61 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.5, residual support = 70.1: * O T QD TYR 83 - QE TYR 83 2.26 +/- 0.00 99.968% * 99.6968% (0.87 2.50 70.15) = 100.000% kept QE PHE 21 - QE TYR 83 8.81 +/- 0.71 0.032% * 0.3032% (0.33 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 477 (6.74, 6.73, 118.64 ppm): 1 diagonal assignment: * QE TYR 83 - QE TYR 83 (0.94) kept Peak 479 (2.39, 6.73, 118.60 ppm): 7 chemical-shift based assignments, quality = 0.845, support = 1.37, residual support = 5.12: T HB2 LYS+ 78 - QE TYR 83 4.01 +/- 0.45 97.344% * 94.0143% (0.85 1.37 5.12) = 99.970% kept HG2 PRO 112 - QE TYR 83 7.76 +/- 0.56 2.548% * 1.0385% (0.64 0.02 0.02) = 0.029% HB3 PRO 35 - QE TYR 83 15.64 +/- 0.95 0.031% * 1.2330% (0.76 0.02 0.02) = 0.000% HB3 GLU- 50 - QE TYR 83 16.11 +/- 0.51 0.027% * 0.9636% (0.59 0.02 0.02) = 0.000% HA1 GLY 58 - QE TYR 83 16.61 +/- 0.65 0.023% * 1.0596% (0.65 0.02 0.02) = 0.000% HB3 ASP- 28 - QE TYR 83 18.34 +/- 1.13 0.013% * 1.4895% (0.92 0.02 0.02) = 0.000% HG3 GLU- 50 - QE TYR 83 17.74 +/- 0.64 0.015% * 0.2016% (0.12 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 480 (0.90, 6.73, 118.58 ppm): 10 chemical-shift based assignments, quality = 0.904, support = 0.748, residual support = 5.0: QD1 LEU 67 - QE TYR 83 2.13 +/- 0.28 91.755% * 85.7286% (0.91 0.75 5.01) = 99.771% kept QG2 VAL 40 - QE TYR 83 3.56 +/- 0.27 7.044% * 2.3688% (0.94 0.02 1.50) = 0.212% QG2 VAL 80 - QE TYR 83 5.56 +/- 0.84 0.807% * 0.8080% (0.32 0.02 2.24) = 0.008% QG1 VAL 80 - QE TYR 83 5.93 +/- 0.80 0.277% * 1.9786% (0.78 0.02 2.24) = 0.007% QG2 VAL 125 - QE TYR 83 10.36 +/- 2.91 0.074% * 1.1530% (0.46 0.02 0.02) = 0.001% QG1 VAL 47 - QE TYR 83 9.66 +/- 0.40 0.012% * 2.3479% (0.93 0.02 0.02) = 0.000% QG2 VAL 87 - QE TYR 83 10.89 +/- 0.53 0.007% * 2.3688% (0.94 0.02 0.02) = 0.000% HG12 ILE 68 - QE TYR 83 9.11 +/- 0.50 0.021% * 0.4688% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 117 - QE TYR 83 15.53 +/- 3.11 0.002% * 2.1867% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 110 - QE TYR 83 15.44 +/- 1.41 0.001% * 0.5907% (0.23 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.09, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (6.79, 6.79, 118.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 495 (7.92, 7.89, 116.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 497 (7.48, 7.61, 114.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 498 (7.47, 7.46, 114.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 499 (7.34, 7.47, 114.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 500 (7.34, 7.33, 114.77 ppm): 1 diagonal assignment: * HZ2 TRP 51 - HZ2 TRP 51 (0.92) kept Peak 502 (7.21, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 503 (7.20, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 1.76, residual support = 86.4: * O HH2 TRP 51 - HZ2 TRP 51 2.52 +/- 0.00 97.064% * 98.7006% (0.96 1.76 86.42) = 99.993% kept HN TRP 51 - HN ILE 48 4.68 +/- 0.25 2.536% * 0.1385% (0.12 0.02 0.02) = 0.004% HN TRP 51 - HZ2 TRP 51 6.75 +/- 0.37 0.278% * 1.0069% (0.87 0.02 86.42) = 0.003% HH2 TRP 51 - HN ILE 48 7.72 +/- 0.31 0.122% * 0.1540% (0.13 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 504 (7.92, 7.87, 113.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 505 (7.92, 7.95, 111.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 506 (7.93, 7.89, 112.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 507 (7.88, 7.83, 111.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 508 (8.02, 7.98, 111.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 509 (7.92, 7.89, 111.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 510 (4.81, 5.49, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 511 (4.81, 5.39, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 512 (4.83, 5.33, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.82, 5.23, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (4.82, 5.18, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.81, 5.13, 111.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.59, 5.13, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (5.03, 7.32, 133.43 ppm): 1 chemical-shift based assignment, quality = 0.173, support = 0.02, residual support = 0.02: HA ILE 68 - QD PHE 34 16.44 +/- 0.75 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Reference assignment not found: HA PHE 34 - QD PHE 34 Distance limit 5.50 A violated in 20 structures by 10.94 A, eliminated. Peak unassigned. Peak 518 (7.04, 6.85, 129.44 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 1.0, residual support = 42.0: * O QE PHE 21 - HZ PHE 21 2.18 +/- 0.00 99.990% * 98.9495% (0.97 1.00 42.03) = 100.000% kept QD TYR 83 - HZ PHE 21 10.46 +/- 0.93 0.010% * 1.0505% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 519 (6.74, 7.05, 133.60 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 2.5, residual support = 70.1: * O QE TYR 83 - QD TYR 83 2.26 +/- 0.00 99.998% * 99.0538% (0.81 2.50 70.15) = 100.000% kept HZ3 TRP 51 - QD TYR 83 14.21 +/- 0.98 0.002% * 0.9462% (0.97 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 522 (2.98, 7.08, 133.60 ppm): 5 chemical-shift based assignments, quality = 0.185, support = 0.0105, residual support = 0.0105: HB2 PHE 21 - QD TYR 83 13.50 +/- 0.59 52.457% * 21.1598% (0.35 0.02 0.02) = 52.406% kept HE3 LYS+ 113 - QD TYR 83 16.52 +/- 2.73 23.652% * 23.5416% (0.39 0.02 0.02) = 26.289% HE2 LYS+ 117 - QD TYR 83 18.94 +/- 3.47 13.680% * 23.3852% (0.39 0.02 0.02) = 15.104% HA1 GLY 58 - QD TYR 83 18.14 +/- 0.67 9.320% * 12.2061% (0.20 0.02 0.02) = 5.371% HE3 LYS+ 55 - QD TYR 83 26.80 +/- 1.31 0.891% * 19.7073% (0.33 0.02 0.02) = 0.829% Distance limit 5.50 A violated in 20 structures by 8.00 A, eliminated. Peak unassigned. Peak 523 (3.86, 7.32, 133.43 ppm): 10 chemical-shift based assignments, quality = 0.37, support = 1.56, residual support = 1.56: HD3 PRO 35 - QD PHE 34 3.44 +/- 0.44 99.565% * 81.6833% (0.37 1.56 1.56) = 99.989% kept HA GLU- 45 - QD PHE 34 10.49 +/- 0.81 0.165% * 2.1369% (0.75 0.02 0.02) = 0.004% HB2 SER 85 - QD PHE 34 12.40 +/- 1.57 0.083% * 2.7408% (0.97 0.02 0.02) = 0.003% HB3 SER 88 - QD PHE 34 12.70 +/- 1.75 0.067% * 2.7715% (0.98 0.02 0.02) = 0.002% HD2 PRO 86 - QD PHE 34 12.15 +/- 1.30 0.095% * 0.6972% (0.25 0.02 0.02) = 0.001% HB3 SER 27 - QD PHE 34 16.32 +/- 0.68 0.012% * 2.2390% (0.79 0.02 0.02) = 0.000% HB3 SER 77 - QD PHE 34 16.98 +/- 0.98 0.010% * 2.6985% (0.95 0.02 0.02) = 0.000% HA2 GLY 114 - QD PHE 34 25.09 +/- 2.52 0.001% * 2.6985% (0.95 0.02 0.02) = 0.000% HA LYS+ 117 - QD PHE 34 26.04 +/- 3.80 0.001% * 1.4711% (0.52 0.02 0.02) = 0.000% HD2 PRO 116 - QD PHE 34 26.36 +/- 2.96 0.001% * 0.8630% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 524 (8.75, 7.32, 133.43 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 3.07, residual support = 47.4: * HN PHE 34 - QD PHE 34 2.95 +/- 0.38 99.988% * 97.7124% (0.64 3.07 47.44) = 100.000% kept HN VAL 62 - QD PHE 34 14.56 +/- 0.85 0.009% * 0.8216% (0.82 0.02 0.02) = 0.000% HN ILE 101 - QD PHE 34 18.60 +/- 0.55 0.002% * 0.7517% (0.75 0.02 0.02) = 0.000% HN GLU- 56 - QD PHE 34 19.46 +/- 1.04 0.002% * 0.7143% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 525 (3.69, 7.15, 128.34 ppm): 4 chemical-shift based assignments, quality = 0.745, support = 3.31, residual support = 86.3: O HB2 TRP 51 - HD1 TRP 51 3.76 +/- 0.17 82.463% * 98.3800% (0.75 3.32 86.42) = 99.834% kept HD2 PRO 52 - HD1 TRP 51 5.15 +/- 0.84 17.532% * 0.7686% (0.97 0.02 0.02) = 0.166% HB3 SER 69 - HD1 TRP 51 20.64 +/- 0.75 0.003% * 0.3188% (0.40 0.02 0.02) = 0.000% HA LYS+ 81 - HD1 TRP 51 24.06 +/- 0.88 0.001% * 0.5327% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 526 (9.50, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.2, residual support = 86.4: * O HE1 TRP 51 - HZ2 TRP 51 2.85 +/- 0.00 98.088% * 98.0663% (0.98 1.20 86.42) = 99.995% kept HE1 TRP 51 - HN ILE 48 5.80 +/- 1.10 1.908% * 0.2286% (0.14 0.02 0.02) = 0.005% HN ALA 70 - HZ2 TRP 51 16.78 +/- 0.93 0.003% * 1.4959% (0.90 0.02 0.02) = 0.000% HN ALA 70 - HN ILE 48 18.52 +/- 1.05 0.001% * 0.2092% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 527 (1.96, 7.33, 114.77 ppm): Eliminated by volume filter. No tentative assignment possible. 20 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LYS+ 55 - HZ2 TRP 51 10.90 +/- 0.57 36.048% * 6.4967% (0.49 0.02 0.02) = 39.717% HG3 PRO 104 - HZ2 TRP 51 13.30 +/- 1.02 11.824% * 11.5776% (0.87 0.02 0.02) = 23.215% HB3 GLU- 109 - HZ2 TRP 51 17.23 +/- 2.46 3.792% * 12.6257% (0.94 0.02 0.02) = 8.119% HB VAL 73 - HZ2 TRP 51 16.28 +/- 1.08 3.482% * 12.3209% (0.92 0.02 0.02) = 7.276% HG3 PRO 31 - HZ2 TRP 51 15.30 +/- 1.08 5.088% * 7.0222% (0.53 0.02 0.02) = 6.060% HB2 GLU- 75 - HZ2 TRP 51 15.68 +/- 1.27 4.487% * 4.1195% (0.31 0.02 0.02) = 3.135% HG2 PRO 112 - HZ2 TRP 51 16.58 +/- 1.01 3.067% * 5.8348% (0.44 0.02 0.02) = 3.035% HB2 LYS+ 108 - HZ2 TRP 51 17.83 +/- 2.55 3.247% * 5.0093% (0.37 0.02 0.02) = 2.758% HG3 PRO 116 - HZ2 TRP 51 22.66 +/- 3.97 0.774% * 11.1484% (0.83 0.02 0.02) = 1.463% HB3 LYS+ 55 - HN ILE 48 13.72 +/- 0.49 8.905% * 0.9084% (0.07 0.02 0.02) = 1.372% HG3 PRO 31 - HN ILE 48 15.14 +/- 1.07 5.246% * 0.9819% (0.07 0.02 0.02) = 0.874% HG3 PRO 104 - HN ILE 48 17.08 +/- 1.73 2.933% * 1.6189% (0.12 0.02 0.02) = 0.805% HB VAL 73 - HN ILE 48 18.16 +/- 1.31 1.800% * 1.7228% (0.13 0.02 0.02) = 0.526% HB2 GLU- 75 - HN ILE 48 15.80 +/- 1.25 4.194% * 0.5760% (0.04 0.02 0.02) = 0.410% HG3 PRO 116 - HN ILE 48 22.07 +/- 4.56 1.183% * 1.5588% (0.12 0.02 0.02) = 0.313% HG2 PRO 112 - HN ILE 48 17.67 +/- 1.14 2.086% * 0.8159% (0.06 0.02 0.02) = 0.289% HB VAL 13 - HZ2 TRP 51 28.08 +/- 0.93 0.126% * 11.5776% (0.87 0.02 0.02) = 0.247% HB3 GLU- 109 - HN ILE 48 21.26 +/- 2.25 0.825% * 1.7654% (0.13 0.02 0.02) = 0.247% HB2 LYS+ 108 - HN ILE 48 21.86 +/- 2.27 0.669% * 0.7004% (0.05 0.02 0.02) = 0.079% HB VAL 13 - HN ILE 48 25.43 +/- 0.95 0.226% * 1.6189% (0.12 0.02 0.02) = 0.062% Peak unassigned. Peak 528 (0.58, 7.33, 114.77 ppm): 6 chemical-shift based assignments, quality = 0.41, support = 1.5, residual support = 5.7: QD1 ILE 101 - HZ2 TRP 51 2.15 +/- 0.43 93.645% * 93.8447% (0.41 1.50 5.71) = 99.827% kept QD1 LEU 23 - HZ2 TRP 51 4.54 +/- 0.76 6.236% * 2.4371% (0.80 0.02 39.02) = 0.173% QD1 LEU 23 - HN ILE 48 8.01 +/- 0.42 0.046% * 0.3408% (0.11 0.02 0.02) = 0.000% QD1 ILE 101 - HN ILE 48 7.51 +/- 0.57 0.071% * 0.1750% (0.06 0.02 0.02) = 0.000% QG2 VAL 122 - HZ2 TRP 51 17.28 +/- 0.99 0.001% * 2.8096% (0.92 0.02 0.02) = 0.000% QG2 VAL 122 - HN ILE 48 18.02 +/- 1.32 0.000% * 0.3929% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.39, 7.15, 128.34 ppm): 15 chemical-shift based assignments, quality = 0.553, support = 3.07, residual support = 86.3: * HA TRP 51 - HD1 TRP 51 3.82 +/- 0.27 89.798% * 90.9665% (0.55 3.08 86.42) = 99.895% kept HA ASN 57 - HD1 TRP 51 6.50 +/- 1.37 8.804% * 0.9056% (0.85 0.02 0.02) = 0.098% HA LYS+ 60 - HD1 TRP 51 9.76 +/- 1.04 0.434% * 0.6332% (0.59 0.02 0.02) = 0.003% HA2 GLY 26 - HD1 TRP 51 9.73 +/- 1.76 0.496% * 0.2603% (0.24 0.02 0.02) = 0.002% HB THR 61 - HD1 TRP 51 10.20 +/- 1.22 0.357% * 0.3561% (0.33 0.02 0.02) = 0.002% HA SER 27 - HD1 TRP 51 12.56 +/- 1.11 0.073% * 0.7979% (0.75 0.02 0.02) = 0.001% HA PRO 104 - HD1 TRP 51 16.65 +/- 1.06 0.016% * 0.7581% (0.71 0.02 0.02) = 0.000% HA THR 95 - HD1 TRP 51 18.65 +/- 0.34 0.007% * 0.8721% (0.82 0.02 0.02) = 0.000% HA ALA 37 - HD1 TRP 51 22.04 +/- 1.08 0.003% * 0.7581% (0.71 0.02 0.02) = 0.000% HA SER 88 - HD1 TRP 51 24.43 +/- 1.37 0.001% * 1.0348% (0.97 0.02 0.02) = 0.000% HA PRO 112 - HD1 TRP 51 22.84 +/- 1.01 0.002% * 0.5493% (0.51 0.02 0.02) = 0.000% HA PRO 116 - HD1 TRP 51 24.70 +/- 3.73 0.002% * 0.4681% (0.44 0.02 0.02) = 0.000% HA HIS+ 14 - HD1 TRP 51 21.23 +/- 0.57 0.003% * 0.2603% (0.24 0.02 0.02) = 0.000% HA ALA 91 - HD1 TRP 51 26.47 +/- 0.30 0.001% * 0.9876% (0.92 0.02 0.02) = 0.000% HA PRO 86 - HD1 TRP 51 23.25 +/- 1.46 0.002% * 0.3918% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 530 (3.04, 7.49, 120.17 ppm): 3 chemical-shift based assignments, quality = 0.514, support = 3.94, residual support = 86.4: O T HB3 TRP 51 - HE3 TRP 51 3.14 +/- 0.27 99.551% * 98.9535% (0.51 3.94 86.42) = 99.998% kept HA1 GLY 58 - HE3 TRP 51 8.00 +/- 0.93 0.447% * 0.3915% (0.40 0.02 3.50) = 0.002% HB3 HIS+ 14 - HE3 TRP 51 18.79 +/- 0.49 0.002% * 0.6551% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.69, 7.49, 120.17 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 3.95, residual support = 86.4: O HB2 TRP 51 - HE3 TRP 51 2.66 +/- 0.28 98.626% * 98.6332% (0.75 3.95 86.42) = 99.991% kept HD2 PRO 52 - HE3 TRP 51 5.50 +/- 0.54 1.372% * 0.6484% (0.97 0.02 0.02) = 0.009% HB3 SER 69 - HE3 TRP 51 17.05 +/- 0.98 0.002% * 0.2690% (0.40 0.02 0.02) = 0.000% HA LYS+ 81 - HE3 TRP 51 21.48 +/- 0.89 0.000% * 0.4494% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.40, 7.49, 120.17 ppm): 14 chemical-shift based assignments, quality = 0.171, support = 3.94, residual support = 86.3: HA TRP 51 - HE3 TRP 51 4.90 +/- 0.12 95.456% * 79.8510% (0.17 3.94 86.42) = 99.921% kept HA ASN 57 - HE3 TRP 51 10.98 +/- 1.56 1.555% * 2.2309% (0.94 0.02 0.02) = 0.045% HA SER 27 - HE3 TRP 51 9.78 +/- 1.04 1.836% * 0.7135% (0.30 0.02 0.02) = 0.017% HA THR 95 - HE3 TRP 51 14.18 +/- 0.43 0.167% * 2.2659% (0.96 0.02 0.02) = 0.005% HA LYS+ 66 - HE3 TRP 51 13.34 +/- 0.96 0.275% * 1.0364% (0.44 0.02 0.02) = 0.004% HA LYS+ 60 - HE3 TRP 51 11.99 +/- 0.91 0.532% * 0.4575% (0.19 0.02 0.02) = 0.003% HA PRO 104 - HE3 TRP 51 18.21 +/- 0.65 0.038% * 2.3117% (0.98 0.02 0.02) = 0.001% HA PRO 86 - HE3 TRP 51 19.07 +/- 1.40 0.033% * 1.9309% (0.82 0.02 0.02) = 0.001% HA HIS+ 14 - HE3 TRP 51 18.75 +/- 0.50 0.031% * 1.5879% (0.67 0.02 0.02) = 0.001% HA PRO 112 - HE3 TRP 51 21.44 +/- 0.89 0.014% * 2.1868% (0.92 0.02 0.02) = 0.000% HA SER 88 - HE3 TRP 51 20.33 +/- 1.32 0.021% * 1.4954% (0.63 0.02 0.02) = 0.000% HA PRO 116 - HE3 TRP 51 24.66 +/- 3.57 0.009% * 2.0732% (0.88 0.02 0.02) = 0.000% HA ALA 37 - HE3 TRP 51 19.91 +/- 1.15 0.023% * 0.6427% (0.27 0.02 0.02) = 0.000% HA ALA 91 - HE3 TRP 51 22.38 +/- 0.41 0.011% * 1.2162% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 533 (6.92, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 534 (7.01, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 535 (7.09, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 536 (8.10, 6.73, 118.61 ppm): 5 chemical-shift based assignments, quality = 0.692, support = 0.0146, residual support = 0.0146: HN VAL 122 - QE TYR 83 7.70 +/- 1.66 55.528% * 34.7795% (0.95 0.02 0.02) = 73.056% kept HN CYS 121 - QE TYR 83 7.97 +/- 1.37 42.557% * 15.9077% (0.43 0.02 0.02) = 25.610% HN SER 88 - QE TYR 83 14.03 +/- 1.15 1.238% * 20.0883% (0.55 0.02 0.02) = 0.941% HN LYS+ 110 - QE TYR 83 15.58 +/- 0.82 0.530% * 15.9077% (0.43 0.02 0.02) = 0.319% HN GLY 26 - QE TYR 83 19.34 +/- 0.61 0.147% * 13.3168% (0.36 0.02 0.02) = 0.074% Distance limit 5.50 A violated in 19 structures by 2.22 A, eliminated. Peak unassigned. Peak 537 (2.45, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 538 (0.92, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (7.48, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 540 (0.69, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 541 (1.23, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 542 (1.64, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 543 (3.12, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.98, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (6.94, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (3.95, 6.73, 118.60 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 1.5, residual support = 18.9: HA LEU 74 - QE TYR 83 4.94 +/- 0.30 99.117% * 98.2424% (0.87 1.50 18.92) = 99.990% kept HA1 GLY 114 - QE TYR 83 12.96 +/- 1.85 0.602% * 1.3726% (0.91 0.02 0.02) = 0.008% HB THR 96 - QE TYR 83 13.63 +/- 1.10 0.281% * 0.3850% (0.25 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 547 (4.70, 6.73, 118.60 ppm): 8 chemical-shift based assignments, quality = 0.282, support = 1.88, residual support = 70.1: HA TYR 83 - QE TYR 83 4.22 +/- 0.05 93.273% * 87.4833% (0.28 1.89 70.15) = 99.864% kept HA THR 39 - QE TYR 83 7.07 +/- 0.86 5.856% * 1.5805% (0.48 0.02 0.02) = 0.113% HA VAL 99 - QE TYR 83 10.06 +/- 0.49 0.531% * 2.5092% (0.77 0.02 0.02) = 0.016% HA THR 61 - QE TYR 83 12.88 +/- 0.80 0.125% * 2.0635% (0.63 0.02 0.02) = 0.003% HA ASN 89 - QE TYR 83 14.20 +/- 1.81 0.094% * 1.5805% (0.48 0.02 0.02) = 0.002% HA LYS+ 20 - QE TYR 83 13.51 +/- 1.08 0.098% * 0.5945% (0.18 0.02 0.02) = 0.001% HA GLN 16 - QE TYR 83 19.46 +/- 1.21 0.010% * 2.8417% (0.87 0.02 0.02) = 0.000% HA2 GLY 30 - QE TYR 83 18.80 +/- 0.94 0.012% * 1.3468% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 548 (0.46, 6.73, 118.58 ppm): 2 chemical-shift based assignments, quality = 0.937, support = 2.96, residual support = 18.9: QD2 LEU 74 - QE TYR 83 3.87 +/- 0.56 94.250% * 99.6446% (0.94 2.96 18.92) = 99.978% kept QD2 LEU 43 - QE TYR 83 6.97 +/- 1.35 5.750% * 0.3554% (0.49 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 549 (-0.05, 6.73, 118.58 ppm): 1 chemical-shift based assignment, quality = 0.569, support = 3.3, residual support = 18.9: T QD1 LEU 74 - QE TYR 83 3.99 +/- 0.57 100.000% *100.0000% (0.57 3.30 18.92) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 550 (2.32, 7.06, 133.69 ppm): 8 chemical-shift based assignments, quality = 0.662, support = 3.74, residual support = 70.1: O T HB2 TYR 83 - QD TYR 83 2.41 +/- 0.16 99.914% * 96.5371% (0.66 3.74 70.15) = 99.999% kept HB3 PRO 86 - QD TYR 83 9.70 +/- 0.68 0.030% * 0.7452% (0.96 0.02 0.02) = 0.000% HG2 PRO 112 - QD TYR 83 9.53 +/- 0.58 0.031% * 0.6708% (0.86 0.02 0.02) = 0.000% HB2 PRO 86 - QD TYR 83 10.75 +/- 0.56 0.015% * 0.3091% (0.40 0.02 0.02) = 0.000% HB3 PRO 35 - QD TYR 83 14.43 +/- 0.92 0.003% * 0.7501% (0.96 0.02 0.02) = 0.000% HB3 PRO 116 - QD TYR 83 16.18 +/- 3.59 0.004% * 0.4560% (0.58 0.02 0.02) = 0.000% HG2 GLU- 64 - QD TYR 83 14.17 +/- 1.18 0.003% * 0.1082% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - QD TYR 83 18.14 +/- 0.67 0.001% * 0.4234% (0.54 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.68, 7.06, 133.69 ppm): 8 chemical-shift based assignments, quality = 0.864, support = 3.13, residual support = 12.2: HG3 ARG+ 84 - QD TYR 83 4.24 +/- 0.55 88.695% * 96.2460% (0.86 3.14 12.22) = 99.924% kept HB3 LYS+ 81 - QD TYR 83 6.80 +/- 0.31 6.562% * 0.6318% (0.89 0.02 0.02) = 0.049% HG13 ILE 19 - QD TYR 83 9.49 +/- 1.34 1.359% * 0.6138% (0.86 0.02 0.02) = 0.010% HB3 MET 97 - QD TYR 83 8.91 +/- 0.84 1.570% * 0.4970% (0.70 0.02 0.02) = 0.009% HB3 LYS+ 66 - QD TYR 83 8.76 +/- 0.50 1.522% * 0.3875% (0.55 0.02 0.02) = 0.007% HB3 MET 126 - QD TYR 83 17.64 +/- 4.47 0.142% * 0.5481% (0.77 0.02 0.02) = 0.001% HB ILE 100 - QD TYR 83 12.76 +/- 0.50 0.148% * 0.4151% (0.58 0.02 0.02) = 0.001% HD3 LYS+ 55 - QD TYR 83 26.09 +/- 1.10 0.002% * 0.6606% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 552 (0.90, 7.06, 133.69 ppm): 11 chemical-shift based assignments, quality = 0.958, support = 1.99, residual support = 4.97: QD1 LEU 67 - QD TYR 83 3.27 +/- 0.33 50.653% * 94.1036% (0.96 2.00 5.01) = 99.322% kept QG2 VAL 40 - QD TYR 83 3.91 +/- 0.30 17.999% * 0.9082% (0.93 0.02 1.50) = 0.341% QG2 VAL 80 - QD TYR 83 4.18 +/- 0.66 17.681% * 0.4581% (0.47 0.02 2.24) = 0.169% QG1 VAL 80 - QD TYR 83 4.46 +/- 0.64 11.712% * 0.6465% (0.66 0.02 2.24) = 0.158% QG2 VAL 125 - QD TYR 83 10.63 +/- 3.64 0.660% * 0.3210% (0.33 0.02 0.02) = 0.004% HB2 ARG+ 84 - QD TYR 83 6.26 +/- 0.48 1.105% * 0.1452% (0.15 0.02 12.22) = 0.003% QG2 VAL 87 - QD TYR 83 9.52 +/- 0.62 0.086% * 0.9082% (0.93 0.02 0.02) = 0.002% QG1 VAL 47 - QD TYR 83 10.70 +/- 0.36 0.040% * 0.9328% (0.96 0.02 0.02) = 0.001% HG12 ILE 68 - QD TYR 83 10.11 +/- 0.63 0.056% * 0.2905% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD TYR 83 17.11 +/- 3.18 0.005% * 0.9328% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD TYR 83 16.83 +/- 1.47 0.003% * 0.3532% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 553 (0.46, 7.06, 133.69 ppm): 2 chemical-shift based assignments, quality = 0.962, support = 2.0, residual support = 18.9: QD2 LEU 74 - QD TYR 83 4.20 +/- 0.85 90.252% * 99.4755% (0.96 2.00 18.92) = 99.943% kept QD2 LEU 43 - QD TYR 83 6.89 +/- 1.37 9.748% * 0.5245% (0.51 0.02 0.02) = 0.057% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 554 (-0.05, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.585, support = 2.94, residual support = 18.9: T QD1 LEU 74 - QD TYR 83 3.85 +/- 0.54 100.000% *100.0000% (0.58 2.94 18.92) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 555 (7.20, 7.20, 125.23 ppm): 1 diagonal assignment: * HH2 TRP 51 - HH2 TRP 51 (1.00) kept Peak 556 (6.75, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.76, residual support = 86.4: O HZ3 TRP 51 - HZ2 TRP 51 4.30 +/- 0.00 95.756% * 98.9503% (0.98 1.76 86.42) = 99.993% kept HZ3 TRP 51 - HN ILE 48 7.57 +/- 0.68 3.978% * 0.1544% (0.13 0.02 0.02) = 0.006% QE TYR 83 - HZ2 TRP 51 14.27 +/- 0.71 0.076% * 0.7871% (0.69 0.02 0.02) = 0.001% QE TYR 83 - HN ILE 48 12.19 +/- 0.50 0.190% * 0.1082% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.63, 7.19, 125.29 ppm): 9 chemical-shift based assignments, quality = 0.573, support = 0.907, residual support = 23.6: HG LEU 23 - HH2 TRP 51 3.80 +/- 1.36 43.103% * 63.9005% (0.95 1.50 39.02) = 60.494% kept HG12 ILE 101 - HH2 TRP 51 3.23 +/- 0.88 56.288% * 31.9502% (0.95 0.75 5.71) = 39.499% HB ILE 68 - HH2 TRP 51 9.97 +/- 0.87 0.167% * 0.8463% (0.94 0.02 0.02) = 0.003% HB3 ARG+ 22 - HH2 TRP 51 8.46 +/- 0.49 0.362% * 0.2913% (0.32 0.02 0.02) = 0.002% HG LEU 43 - HH2 TRP 51 11.67 +/- 1.37 0.067% * 0.8463% (0.94 0.02 0.02) = 0.001% HB VAL 122 - HH2 TRP 51 18.43 +/- 1.19 0.003% * 0.8463% (0.94 0.02 0.02) = 0.000% HG2 LYS+ 110 - HH2 TRP 51 16.43 +/- 2.74 0.005% * 0.4156% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 32 - HH2 TRP 51 16.08 +/- 1.17 0.005% * 0.1901% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 78 - HH2 TRP 51 21.15 +/- 1.06 0.001% * 0.7132% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 558 (1.00, 7.19, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.877, support = 0.02, residual support = 0.02: QG1 VAL 99 - HH2 TRP 51 2.47 +/- 0.45 100.000% *100.0000% (0.88 0.02 0.02) = 100.000% kept 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 560 (7.11, 7.32, 133.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (0.01, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 3.52, residual support = 40.3: T QG2 ILE 19 - QE PHE 34 4.43 +/- 0.46 100.000% *100.0000% (0.80 3.52 40.32) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 562 (-0.11, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 1.49, residual support = 5.23: T QD1 LEU 43 - QE PHE 34 3.69 +/- 0.75 100.000% *100.0000% (0.80 1.49 5.23) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 563 (0.01, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.0, residual support = 40.3: T QG2 ILE 19 - QD PHE 34 4.78 +/- 0.28 100.000% *100.0000% (0.87 4.00 40.32) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 564 (-0.12, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.5, residual support = 5.23: T QD1 LEU 43 - QD PHE 34 3.79 +/- 0.50 100.000% *100.0000% (0.41 1.50 5.23) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 565 (3.16, 7.34, 131.42 ppm): 5 chemical-shift based assignments, quality = 0.9, support = 2.73, residual support = 47.4: T HB3 PHE 34 - QE PHE 34 4.48 +/- 0.04 99.727% * 98.4494% (0.90 2.73 47.44) = 99.999% kept HD2 ARG+ 53 - QE PHE 34 15.30 +/- 1.41 0.081% * 0.4925% (0.62 0.02 0.02) = 0.000% HD3 ARG+ 84 - QE PHE 34 17.35 +/- 2.14 0.057% * 0.5230% (0.65 0.02 0.02) = 0.000% HB3 HIS+ 98 - QE PHE 34 15.20 +/- 0.62 0.068% * 0.3706% (0.46 0.02 0.02) = 0.000% T HA1 GLY 58 - QE PHE 34 15.41 +/- 1.27 0.067% * 0.1645% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 566 (2.61, 7.34, 131.42 ppm): 6 chemical-shift based assignments, quality = 0.853, support = 2.74, residual support = 47.4: T HB2 PHE 34 - QE PHE 34 4.46 +/- 0.03 98.746% * 97.0059% (0.85 2.74 47.44) = 99.990% kept HE2 LYS+ 20 - QE PHE 34 9.70 +/- 0.90 1.154% * 0.7749% (0.93 0.02 0.02) = 0.009% T HA1 GLY 58 - QE PHE 34 15.41 +/- 1.27 0.065% * 0.7880% (0.95 0.02 0.02) = 0.001% HB2 ASP- 25 - QE PHE 34 18.43 +/- 1.05 0.021% * 0.6857% (0.83 0.02 0.02) = 0.000% HG2 MET 118 - QE PHE 34 25.93 +/- 2.84 0.003% * 0.6330% (0.76 0.02 0.02) = 0.000% HG2 PRO 112 - QE PHE 34 20.57 +/- 0.75 0.011% * 0.1125% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 567 (2.80, 7.34, 131.42 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 3.24, residual support = 29.2: T HE3 LYS+ 32 - QE PHE 34 4.40 +/- 0.40 99.573% * 97.4058% (0.94 3.24 29.21) = 99.998% kept HB3 ASN 89 - QE PHE 34 13.06 +/- 2.07 0.252% * 0.4635% (0.73 0.02 0.02) = 0.001% HA2 GLY 58 - QE PHE 34 14.93 +/- 1.02 0.083% * 0.6051% (0.95 0.02 0.02) = 0.001% T HA1 GLY 58 - QE PHE 34 15.41 +/- 1.27 0.071% * 0.5226% (0.82 0.02 0.02) = 0.000% T HE3 LYS+ 111 - QE PHE 34 21.08 +/- 1.74 0.010% * 0.5439% (0.85 0.02 0.02) = 0.000% HB2 ASN 119 - QE PHE 34 24.03 +/- 2.08 0.006% * 0.2719% (0.43 0.02 0.02) = 0.000% HB3 ASN 119 - QE PHE 34 23.95 +/- 1.92 0.006% * 0.1872% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.32, 7.35, 131.45 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 0.02, residual support = 0.02: T QG2 THR 46 - QE PHE 34 5.71 +/- 0.76 99.818% * 63.2156% (0.76 0.02 0.02) = 99.946% kept QB ALA 103 - QE PHE 34 18.57 +/- 0.93 0.096% * 25.0809% (0.30 0.02 0.02) = 0.038% HB2 LYS+ 55 - QE PHE 34 18.93 +/- 0.80 0.085% * 11.7035% (0.14 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 12 structures by 0.42 A, eliminated. Peak unassigned. Peak 570 (1.32, 7.04, 130.39 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 2.96, residual support = 7.72: T QG2 THR 46 - QE PHE 21 3.01 +/- 0.67 99.964% * 99.6080% (0.93 2.96 7.72) = 100.000% kept QB ALA 103 - QE PHE 21 13.73 +/- 0.71 0.025% * 0.2673% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 55 - QE PHE 21 15.14 +/- 0.62 0.011% * 0.1247% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 571 (1.63, 7.04, 130.39 ppm): 9 chemical-shift based assignments, quality = 0.818, support = 2.25, residual support = 21.2: HG LEU 43 - QE PHE 21 3.78 +/- 1.01 93.535% * 94.9120% (0.82 2.25 21.18) = 99.943% kept HG LEU 23 - QE PHE 21 7.79 +/- 0.53 2.846% * 0.9324% (0.90 0.02 2.65) = 0.030% HB3 ARG+ 22 - QE PHE 21 8.68 +/- 0.31 1.393% * 0.6126% (0.59 0.02 5.61) = 0.010% HG12 ILE 101 - QE PHE 21 9.66 +/- 0.71 0.916% * 0.8761% (0.85 0.02 0.02) = 0.009% HB ILE 68 - QE PHE 21 9.92 +/- 0.71 0.751% * 0.8437% (0.82 0.02 0.02) = 0.007% HB3 LYS+ 66 - QE PHE 21 10.90 +/- 0.73 0.462% * 0.1558% (0.15 0.02 0.02) = 0.001% HG3 LYS+ 78 - QE PHE 21 15.20 +/- 0.67 0.045% * 0.5718% (0.55 0.02 0.02) = 0.000% HB VAL 122 - QE PHE 21 16.79 +/- 1.23 0.027% * 0.8437% (0.82 0.02 0.02) = 0.000% HG2 LYS+ 110 - QE PHE 21 18.62 +/- 2.30 0.025% * 0.2519% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 572 (0.10, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 2.96, residual support = 16.1: T QG2 VAL 47 - QE PHE 21 2.90 +/- 0.46 100.000% *100.0000% (0.63 2.96 16.05) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 575 (0.01, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.749, support = 1.09, residual support = 3.56: T QG2 ILE 19 - QE PHE 21 2.55 +/- 0.54 100.000% *100.0000% (0.75 1.09 3.56) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 78 with multiple volume contributions : 0 eliminated by violation filter : 8 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 83 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 57 Atoms with eliminated volume contribution > 2.5: Peak 1 (4.09, 9.49, 134.56 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 2.0, residual support = 14.5: * O HA ALA 70 - HN ALA 70 2.22 +/- 0.01 99.997% * 94.7339% (0.57 2.00 14.52) = 100.000% kept HA THR 24 - HN ALA 70 14.87 +/- 1.11 0.001% * 1.5446% (0.92 0.02 0.02) = 0.000% HA VAL 125 - HN ALA 70 18.46 +/- 3.64 0.001% * 0.4172% (0.25 0.02 0.02) = 0.000% HA LYS+ 63 - HN ALA 70 21.61 +/- 1.07 0.000% * 1.0149% (0.61 0.02 0.02) = 0.000% HB THR 38 - HN ALA 70 17.95 +/- 1.32 0.000% * 0.2582% (0.15 0.02 0.02) = 0.000% HA THR 46 - HN ALA 70 20.21 +/- 0.88 0.000% * 0.4172% (0.25 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 70 23.78 +/- 1.10 0.000% * 1.0974% (0.66 0.02 0.02) = 0.000% HB2 SER 49 - HN ALA 70 23.67 +/- 1.00 0.000% * 0.5165% (0.31 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 = 0.558, support = 0.0127, residual support = 0.0127: HA HIS+ 98 - HN ALA 70 6.72 +/- 0.80 30.370% * 33.4214% (0.88 0.02 0.02) = 63.462% kept HA MET 97 - HN ALA 70 5.81 +/- 0.75 69.365% * 8.2967% (0.22 0.02 0.02) = 35.983% HA ILE 101 - HN ALA 70 15.66 +/- 0.69 0.203% * 37.1834% (0.98 0.02 0.02) = 0.471% HA ALA 33 - HN ALA 70 19.01 +/- 0.76 0.063% * 21.0984% (0.55 0.02 0.02) = 0.084% Distance limit 5.50 A violated in 19 structures by 1.25 A, eliminated. Peak unassigned. Peak 6 (9.24, 9.25, 131.84 ppm): 1 diagonal assignment: * HN ILE 100 - HN ILE 100 (0.83) kept Peak 7 (4.68, 9.25, 131.84 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 3.29, residual support = 25.9: * O HA VAL 99 - HN ILE 100 2.25 +/- 0.04 99.992% * 95.5314% (0.37 3.29 25.88) = 100.000% kept HA THR 61 - HN ILE 100 11.78 +/- 0.76 0.006% * 0.3856% (0.25 0.02 0.02) = 0.000% HA TYR 83 - HN ILE 100 15.14 +/- 0.62 0.001% * 1.1819% (0.76 0.02 0.02) = 0.000% HA ASN 89 - HN ILE 100 20.72 +/- 2.46 0.000% * 1.4630% (0.94 0.02 0.02) = 0.000% HA LYS+ 120 - HN ILE 100 16.56 +/- 1.21 0.001% * 0.3856% (0.25 0.02 0.02) = 0.000% HA THR 39 - HN ILE 100 16.94 +/- 0.61 0.001% * 0.2386% (0.15 0.02 0.02) = 0.000% HA GLN 16 - HN ILE 100 24.31 +/- 0.28 0.000% * 0.8137% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 8 (0.90, 9.25, 131.84 ppm): 11 chemical-shift based assignments, quality = 0.787, support = 0.016, residual support = 0.016: QG1 VAL 47 - HN ILE 100 4.93 +/- 0.48 63.233% * 13.6419% (0.99 0.02 0.02) = 79.771% kept HG12 ILE 68 - HN ILE 100 5.89 +/- 1.06 29.281% * 4.2481% (0.31 0.02 0.02) = 11.503% QD1 LEU 67 - HN ILE 100 7.74 +/- 0.29 4.784% * 13.7638% (1.00 0.02 0.02) = 6.089% QG2 VAL 40 - HN ILE 100 9.27 +/- 0.58 1.562% * 13.2830% (0.96 0.02 0.02) = 1.919% HG3 LYS+ 110 - HN ILE 100 12.59 +/- 2.84 0.552% * 5.1657% (0.37 0.02 0.02) = 0.264% QG2 VAL 87 - HN ILE 100 14.00 +/- 1.17 0.136% * 13.2830% (0.96 0.02 0.02) = 0.167% QG1 VAL 80 - HN ILE 100 14.10 +/- 1.06 0.146% * 9.4544% (0.68 0.02 0.02) = 0.128% QG2 VAL 80 - HN ILE 100 13.74 +/- 1.24 0.168% * 6.6995% (0.48 0.02 0.02) = 0.104% QG2 VAL 125 - HN ILE 100 15.91 +/- 1.06 0.063% * 4.6949% (0.34 0.02 0.02) = 0.028% HG3 LYS+ 117 - HN ILE 100 22.37 +/- 2.94 0.012% * 13.6419% (0.99 0.02 0.02) = 0.016% HB2 ARG+ 84 - HN ILE 100 16.04 +/- 1.34 0.061% * 2.1237% (0.15 0.02 0.02) = 0.012% Reference assignment not found: HG LEU 74 - HN ILE 100 Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 9 (1.64, 9.25, 131.84 ppm): 11 chemical-shift based assignments, quality = 0.248, support = 4.91, residual support = 86.8: * O HB ILE 100 - HN ILE 100 2.66 +/- 0.23 94.618% * 92.2379% (0.25 4.91 86.88) = 99.940% kept HG12 ILE 101 - HN ILE 100 4.91 +/- 0.59 2.790% * 1.0340% (0.68 0.02 21.11) = 0.033% HB ILE 68 - HN ILE 100 5.62 +/- 0.70 1.757% * 0.9738% (0.64 0.02 0.02) = 0.020% HG LEU 23 - HN ILE 100 7.28 +/- 0.91 0.312% * 1.1504% (0.76 0.02 0.02) = 0.004% HB3 ARG+ 22 - HN ILE 100 8.32 +/- 0.67 0.125% * 1.2054% (0.80 0.02 0.02) = 0.002% HB3 LYS+ 66 - HN ILE 100 7.18 +/- 0.69 0.290% * 0.4185% (0.28 0.02 0.02) = 0.001% HB3 MET 97 - HN ILE 100 9.24 +/- 0.16 0.063% * 0.2636% (0.17 0.02 0.02) = 0.000% HG LEU 43 - HN ILE 100 12.22 +/- 1.29 0.016% * 0.9738% (0.64 0.02 0.02) = 0.000% HB VAL 122 - HN ILE 100 13.87 +/- 0.91 0.006% * 0.9738% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 100 12.20 +/- 2.61 0.022% * 0.2037% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ILE 100 18.39 +/- 0.73 0.001% * 0.5650% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.29, residual support = 25.9: QG1 VAL 99 - HN ILE 100 2.53 +/- 0.46 99.982% * 99.5285% (0.72 3.29 25.88) = 100.000% kept HG3 LYS+ 20 - HN ILE 100 12.33 +/- 0.80 0.018% * 0.4715% (0.56 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 74 - HN ILE 100 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 = 0.888, support = 0.0193, residual support = 0.0193: * T HN LYS+ 66 - HN ILE 100 6.30 +/- 1.00 96.877% * 48.5004% (0.92 0.02 0.02) = 96.690% kept HN GLU- 54 - HN ILE 100 11.80 +/- 0.56 3.123% * 51.4996% (0.98 0.02 0.02) = 3.310% Distance limit 5.50 A violated in 16 structures by 0.96 A, eliminated. Peak unassigned. Peak 12 (4.46, 9.25, 131.84 ppm): 8 chemical-shift based assignments, quality = 0.863, support = 5.94, residual support = 86.9: * O HA ILE 100 - HN ILE 100 2.93 +/- 0.01 99.425% * 98.4646% (0.86 5.94 86.88) = 99.999% kept HA GLN 102 - HN ILE 100 7.57 +/- 0.28 0.345% * 0.3315% (0.86 0.02 0.02) = 0.001% HB THR 24 - HN ILE 100 9.35 +/- 1.28 0.144% * 0.0590% (0.15 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 100 10.07 +/- 1.19 0.079% * 0.0517% (0.13 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 100 15.49 +/- 0.47 0.005% * 0.3528% (0.92 0.02 0.02) = 0.000% HA MET 118 - HN ILE 100 20.43 +/- 2.42 0.001% * 0.2920% (0.76 0.02 0.02) = 0.000% HA LYS+ 32 - HN ILE 100 19.36 +/- 0.56 0.001% * 0.1860% (0.48 0.02 0.02) = 0.000% HA MET 126 - HN ILE 100 24.88 +/- 1.82 0.000% * 0.2625% (0.68 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 = 4.53, residual support = 86.9: QD1 ILE 100 - HN ILE 100 3.17 +/- 0.61 93.489% * 97.1551% (0.20 4.53 86.88) = 99.966% kept HG3 LYS+ 66 - HN ILE 100 6.63 +/- 1.81 5.992% * 0.3792% (0.17 0.02 0.02) = 0.025% HG3 LYS+ 44 - HN ILE 100 8.79 +/- 0.92 0.424% * 1.8783% (0.86 0.02 0.02) = 0.009% QG2 ILE 48 - HN ILE 100 11.05 +/- 0.82 0.095% * 0.5874% (0.27 0.02 0.02) = 0.001% Reference assignment not found: HG12 ILE 100 - HN ILE 100 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 14 (9.28, 9.29, 130.07 ppm): 1 diagonal assignment: * HN LEU 23 - HN LEU 23 (0.90) kept Peak 15 (5.17, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.646, support = 2.82, residual support = 5.63: * O HA ARG+ 22 - HN LEU 23 2.24 +/- 0.02 100.000% *100.0000% (0.65 2.82 5.63) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 16 (1.63, 9.29, 130.07 ppm): 8 chemical-shift based assignments, quality = 0.963, support = 4.42, residual support = 150.3: * HG LEU 23 - HN LEU 23 3.42 +/- 0.94 71.997% * 97.6704% (0.96 4.43 150.41) = 99.900% kept HB3 ARG+ 22 - HN LEU 23 4.38 +/- 0.17 26.276% * 0.2405% (0.53 0.02 5.63) = 0.090% HG12 ILE 101 - HN LEU 23 7.70 +/- 1.17 1.589% * 0.4220% (0.92 0.02 0.02) = 0.010% HB ILE 68 - HN LEU 23 11.15 +/- 0.65 0.099% * 0.4100% (0.90 0.02 0.02) = 0.001% HG LEU 43 - HN LEU 23 13.87 +/- 1.01 0.030% * 0.4100% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LEU 23 19.03 +/- 3.08 0.006% * 0.1411% (0.31 0.02 0.02) = 0.000% HB VAL 122 - HN LEU 23 21.28 +/- 0.92 0.002% * 0.4100% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LEU 23 24.48 +/- 0.98 0.001% * 0.2958% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 17 (1.92, 9.29, 130.07 ppm): 16 chemical-shift based assignments, quality = 0.999, support = 5.95, residual support = 150.4: * O HB2 LEU 23 - HN LEU 23 2.83 +/- 0.37 98.304% * 97.4689% (1.00 5.95 150.41) = 99.995% kept HB ILE 29 - HN LEU 23 6.04 +/- 0.57 1.331% * 0.3101% (0.94 0.02 2.02) = 0.004% HB3 ARG+ 53 - HN LEU 23 7.89 +/- 0.98 0.272% * 0.1470% (0.45 0.02 0.02) = 0.000% HG3 PRO 31 - HN LEU 23 10.22 +/- 0.97 0.069% * 0.0574% (0.17 0.02 0.02) = 0.000% HB3 GLN 102 - HN LEU 23 14.28 +/- 0.73 0.007% * 0.2380% (0.73 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LEU 23 17.39 +/- 1.09 0.002% * 0.3271% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LEU 23 15.20 +/- 1.27 0.005% * 0.0649% (0.20 0.02 0.02) = 0.000% HG2 GLU- 18 - HN LEU 23 16.10 +/- 0.60 0.004% * 0.0506% (0.15 0.02 0.02) = 0.000% HB2 PRO 112 - HN LEU 23 21.33 +/- 1.05 0.001% * 0.2499% (0.76 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 23 19.32 +/- 0.89 0.001% * 0.1044% (0.32 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LEU 23 19.35 +/- 1.12 0.001% * 0.1118% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 23 24.05 +/- 1.32 0.000% * 0.2940% (0.90 0.02 0.02) = 0.000% HB2 GLU- 10 - HN LEU 23 27.10 +/- 1.76 0.000% * 0.2121% (0.65 0.02 0.02) = 0.000% HB3 GLN 16 - HN LEU 23 21.19 +/- 0.35 0.001% * 0.0506% (0.15 0.02 0.02) = 0.000% HB2 PRO 116 - HN LEU 23 28.50 +/- 3.45 0.000% * 0.2121% (0.65 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 23 26.07 +/- 1.55 0.000% * 0.1012% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 18 (0.27, 9.29, 130.07 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 5.63, residual support = 150.4: * QD2 LEU 23 - HN LEU 23 3.22 +/- 0.63 99.995% * 99.7112% (0.34 5.63 150.41) = 100.000% kept QG1 VAL 122 - HN LEU 23 18.61 +/- 1.02 0.005% * 0.2888% (0.28 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): 2 chemical-shift based assignments, quality = 0.977, support = 0.02, residual support = 0.02: HD3 ARG+ 53 - HN LEU 23 8.39 +/- 1.58 99.764% * 49.7222% (0.98 0.02 0.02) = 99.761% kept HE3 LYS+ 63 - HN LEU 23 24.99 +/- 1.16 0.236% * 50.2778% (0.99 0.02 0.02) = 0.239% Reference assignment not found: HA LEU 23 - HN LEU 23 Distance limit 5.50 A violated in 20 structures by 2.89 A, eliminated. Peak unassigned. Peak 20 (1.38, 9.29, 130.07 ppm): 12 chemical-shift based assignments, quality = 0.447, support = 2.81, residual support = 5.63: * HG3 ARG+ 22 - HN LEU 23 3.82 +/- 0.91 91.046% * 90.8312% (0.45 2.82 5.63) = 99.925% kept HD3 LYS+ 20 - HN LEU 23 6.77 +/- 0.47 7.192% * 0.6452% (0.45 0.02 3.77) = 0.056% HB3 LYS+ 20 - HN LEU 23 8.90 +/- 0.29 1.076% * 1.0998% (0.76 0.02 3.77) = 0.014% HG13 ILE 68 - HN LEU 23 12.29 +/- 0.88 0.174% * 1.2483% (0.87 0.02 0.02) = 0.003% HG13 ILE 100 - HN LEU 23 10.95 +/- 0.62 0.318% * 0.2520% (0.17 0.02 0.02) = 0.001% QB ALA 93 - HN LEU 23 12.84 +/- 0.43 0.113% * 0.2520% (0.17 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 23 18.52 +/- 0.98 0.015% * 1.4106% (0.98 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 23 14.65 +/- 0.63 0.048% * 0.2220% (0.15 0.02 0.02) = 0.000% HB3 LEU 17 - HN LEU 23 19.28 +/- 0.32 0.010% * 0.8148% (0.57 0.02 0.02) = 0.000% QB ALA 11 - HN LEU 23 22.32 +/- 1.43 0.005% * 1.1524% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN LEU 23 24.27 +/- 0.88 0.002% * 1.4264% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN LEU 23 25.83 +/- 1.33 0.002% * 0.6452% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 21 (1.74, 9.29, 130.07 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 6.05, residual support = 150.4: O HB3 LEU 23 - HN LEU 23 3.73 +/- 0.10 99.930% * 98.9705% (1.00 6.05 150.41) = 100.000% kept HB ILE 48 - HN LEU 23 14.99 +/- 0.71 0.025% * 0.3214% (0.98 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LEU 23 13.93 +/- 0.29 0.038% * 0.0444% (0.14 0.02 0.02) = 0.000% HB2 LEU 17 - HN LEU 23 19.68 +/- 0.27 0.005% * 0.2739% (0.83 0.02 0.02) = 0.000% HB2 GLN 16 - HN LEU 23 21.77 +/- 0.43 0.003% * 0.0649% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LEU 23 30.32 +/- 2.47 0.000% * 0.3250% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 22 (9.07, 9.08, 129.85 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (0.92) kept Peak 23 (4.18, 9.08, 129.85 ppm): 6 chemical-shift based assignments, quality = 0.859, support = 0.0174, residual support = 0.0174: HA VAL 73 - HN LYS+ 66 9.16 +/- 0.40 81.173% * 30.2503% (0.99 0.02 0.02) = 86.776% kept HB3 SER 49 - HN LYS+ 66 13.29 +/- 1.21 10.342% * 27.0825% (0.89 0.02 0.02) = 9.898% HA VAL 105 - HN LYS+ 66 16.71 +/- 1.74 2.833% * 14.8559% (0.49 0.02 0.02) = 1.487% HA ASP- 82 - HN LYS+ 66 15.77 +/- 0.96 3.411% * 7.6103% (0.25 0.02 0.02) = 0.917% HB THR 106 - HN LYS+ 66 18.53 +/- 1.97 1.482% * 14.8559% (0.49 0.02 0.02) = 0.778% HA VAL 87 - HN LYS+ 66 20.34 +/- 1.37 0.759% * 5.3451% (0.17 0.02 0.02) = 0.143% Distance limit 5.34 A violated in 20 structures by 3.81 A, eliminated. Peak unassigned. Peak 24 (0.72, 9.08, 129.85 ppm): 7 chemical-shift based assignments, quality = 0.525, support = 2.81, residual support = 19.7: * HG3 LYS+ 66 - HN LYS+ 66 3.39 +/- 0.62 90.729% * 94.0073% (0.53 2.82 19.68) = 99.881% kept QD1 ILE 68 - HN LYS+ 66 6.01 +/- 0.65 6.295% * 1.1007% (0.87 0.02 0.02) = 0.081% QG1 VAL 40 - HN LYS+ 66 7.79 +/- 1.45 1.876% * 1.1380% (0.90 0.02 0.02) = 0.025% QG2 ILE 48 - HN LYS+ 66 8.93 +/- 1.34 0.540% * 0.9578% (0.75 0.02 0.02) = 0.006% QG2 ILE 101 - HN LYS+ 66 9.20 +/- 0.60 0.350% * 0.9040% (0.71 0.02 0.02) = 0.004% HG LEU 74 - HN LYS+ 66 10.21 +/- 0.55 0.173% * 1.2246% (0.96 0.02 0.02) = 0.002% QG2 THR 96 - HN LYS+ 66 13.28 +/- 0.86 0.038% * 0.6676% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.29, residual support = 19.7: O HB3 LYS+ 66 - HN LYS+ 66 3.78 +/- 0.05 92.721% * 94.7769% (0.53 3.29 19.68) = 99.958% kept HB ILE 100 - HN LYS+ 66 6.79 +/- 1.20 5.250% * 0.5329% (0.49 0.02 0.02) = 0.032% HB ILE 68 - HN LYS+ 66 8.48 +/- 0.38 0.748% * 0.4109% (0.37 0.02 0.02) = 0.003% * HG12 ILE 101 - HN LYS+ 66 9.42 +/- 0.80 0.437% * 0.4501% (0.41 0.02 0.02) = 0.002% HG LEU 43 - HN LYS+ 66 10.69 +/- 1.37 0.284% * 0.4109% (0.37 0.02 0.02) = 0.001% HG LEU 23 - HN LYS+ 66 12.01 +/- 1.41 0.125% * 0.5329% (0.49 0.02 0.02) = 0.001% HB3 MET 97 - HN LYS+ 66 11.12 +/- 0.71 0.156% * 0.4109% (0.37 0.02 0.02) = 0.001% HB3 ARG+ 22 - HN LYS+ 66 13.37 +/- 1.31 0.058% * 1.0732% (0.98 0.02 0.02) = 0.001% HB VAL 122 - HN LYS+ 66 12.05 +/- 1.01 0.103% * 0.4109% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN LYS+ 66 13.31 +/- 1.05 0.057% * 0.2438% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 66 13.76 +/- 0.95 0.046% * 0.1918% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN LYS+ 66 16.99 +/- 1.05 0.013% * 0.2167% (0.20 0.02 0.02) = 0.000% HB3 MET 126 - HN LYS+ 66 23.37 +/- 2.88 0.003% * 0.3379% (0.31 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 26 (1.84, 9.08, 129.85 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 2.81, residual support = 19.7: * O HB2 LYS+ 66 - HN LYS+ 66 2.88 +/- 0.20 98.344% * 96.5479% (1.00 2.81 19.68) = 99.991% kept HB3 LYS+ 60 - HN LYS+ 66 6.24 +/- 0.93 1.397% * 0.5748% (0.83 0.02 0.02) = 0.008% HB2 PRO 59 - HN LYS+ 66 10.26 +/- 1.54 0.077% * 0.5748% (0.83 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 66 8.96 +/- 0.78 0.132% * 0.1111% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 66 13.24 +/- 0.42 0.012% * 0.5510% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 66 15.36 +/- 3.26 0.011% * 0.2347% (0.34 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 66 16.70 +/- 1.79 0.004% * 0.5259% (0.76 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 66 14.54 +/- 2.32 0.015% * 0.1062% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 66 15.45 +/- 1.12 0.005% * 0.1532% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 66 18.88 +/- 3.16 0.002% * 0.2583% (0.37 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 66 18.94 +/- 0.75 0.001% * 0.3620% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.2, residual support = 19.7: * O HA LYS+ 66 - HN LYS+ 66 2.94 +/- 0.00 99.789% * 96.8644% (0.94 3.20 19.68) = 99.999% kept HA LYS+ 111 - HN LYS+ 66 9.62 +/- 1.37 0.125% * 0.5554% (0.87 0.02 0.02) = 0.001% HA PRO 112 - HN LYS+ 66 11.49 +/- 0.87 0.032% * 0.2871% (0.45 0.02 0.02) = 0.000% HA PRO 116 - HN LYS+ 66 14.16 +/- 3.09 0.020% * 0.3369% (0.53 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 66 15.54 +/- 1.63 0.006% * 0.5348% (0.83 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 66 14.65 +/- 1.41 0.008% * 0.1780% (0.28 0.02 0.02) = 0.000% HA PRO 86 - HN LYS+ 66 17.45 +/- 1.70 0.003% * 0.3884% (0.61 0.02 0.02) = 0.000% HA MET 118 - HN LYS+ 66 15.84 +/- 2.80 0.009% * 0.1267% (0.20 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 66 15.07 +/- 0.77 0.006% * 0.1121% (0.17 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 66 17.15 +/- 0.83 0.003% * 0.1267% (0.20 0.02 0.02) = 0.000% HA HIS+ 14 - HN LYS+ 66 24.91 +/- 0.83 0.000% * 0.4894% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 28 (0.54, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.02, residual support = 0.02: QD1 ILE 101 - HN LYS+ 66 8.43 +/- 1.00 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.93 A, eliminated. Peak unassigned. Peak 29 (9.24, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 0.02, residual support = 0.02: * T HN ILE 100 - HN LYS+ 66 6.30 +/- 1.00 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 16 structures by 0.96 A, eliminated. Peak unassigned. Peak 30 (4.17, 8.45, 129.16 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.2, residual support = 14.6: * O HA VAL 73 - HN LEU 74 2.21 +/- 0.03 99.998% * 97.7448% (0.76 4.20 14.56) = 100.000% kept HA VAL 87 - HN LEU 74 16.77 +/- 0.98 0.001% * 0.3692% (0.61 0.02 0.02) = 0.000% HA VAL 105 - HN LEU 74 20.15 +/- 1.64 0.000% * 0.5758% (0.95 0.02 0.02) = 0.000% HB THR 106 - HN LEU 74 20.69 +/- 1.72 0.000% * 0.5758% (0.95 0.02 0.02) = 0.000% HB3 SER 49 - HN LEU 74 21.07 +/- 1.18 0.000% * 0.5826% (0.96 0.02 0.02) = 0.000% HB2 SER 88 - HN LEU 74 18.29 +/- 1.88 0.000% * 0.1518% (0.25 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 31 (0.91, 8.45, 129.16 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 3.1, residual support = 34.8: QD1 LEU 67 - HN LEU 74 3.35 +/- 0.22 89.486% * 95.0858% (0.87 3.10 34.78) = 99.947% kept HG12 ILE 68 - HN LEU 74 5.06 +/- 0.61 9.779% * 0.4289% (0.61 0.02 7.52) = 0.049% QG2 VAL 40 - HN LEU 74 9.07 +/- 0.64 0.251% * 0.5135% (0.73 0.02 0.02) = 0.002% HG3 LYS+ 110 - HN LEU 74 11.20 +/- 1.65 0.119% * 0.4858% (0.69 0.02 0.02) = 0.001% QG1 VAL 47 - HN LEU 74 11.15 +/- 0.60 0.072% * 0.5663% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LEU 74 10.33 +/- 0.91 0.128% * 0.2654% (0.38 0.02 1.08) = 0.000% QG2 VAL 80 - HN LEU 74 11.92 +/- 1.23 0.056% * 0.5663% (0.80 0.02 0.02) = 0.000% QG2 VAL 87 - HN LEU 74 13.27 +/- 0.81 0.026% * 0.5135% (0.73 0.02 0.02) = 0.000% QG1 VAL 80 - HN LEU 74 12.12 +/- 0.74 0.044% * 0.2654% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LEU 74 17.18 +/- 2.28 0.010% * 0.6528% (0.92 0.02 0.02) = 0.000% QG2 VAL 105 - HN LEU 74 16.39 +/- 1.60 0.009% * 0.2412% (0.34 0.02 0.02) = 0.000% QD1 LEU 17 - HN LEU 74 15.64 +/- 0.67 0.010% * 0.2183% (0.31 0.02 0.02) = 0.000% QG1 VAL 105 - HN LEU 74 15.67 +/- 1.12 0.010% * 0.1966% (0.28 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 74 - HN LEU 74 Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 32 (0.71, 8.45, 129.16 ppm): 10 chemical-shift based assignments, quality = 0.724, support = 5.82, residual support = 123.3: HG LEU 74 - HN LEU 74 3.40 +/- 0.64 26.788% * 97.6260% (0.73 5.84 123.71) = 99.637% kept * QD1 ILE 68 - HN LEU 74 2.73 +/- 0.44 70.603% * 0.1280% (0.28 0.02 7.52) = 0.344% QG2 ILE 68 - HN LEU 74 4.72 +/- 0.40 2.540% * 0.1893% (0.41 0.02 7.52) = 0.018% QG1 VAL 40 - HN LEU 74 9.54 +/- 0.84 0.046% * 0.1421% (0.31 0.02 0.02) = 0.000% QG2 THR 96 - HN LEU 74 12.90 +/- 1.11 0.008% * 0.4594% (1.00 0.02 0.02) = 0.000% QG2 ILE 101 - HN LEU 74 13.45 +/- 0.50 0.005% * 0.4516% (0.98 0.02 0.02) = 0.000% QG2 ILE 48 - HN LEU 74 15.45 +/- 1.17 0.002% * 0.4175% (0.91 0.02 0.02) = 0.000% QD1 ILE 19 - HN LEU 74 13.91 +/- 0.74 0.004% * 0.2241% (0.49 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 74 15.32 +/- 0.88 0.002% * 0.1728% (0.38 0.02 0.02) = 0.000% QG2 VAL 94 - HN LEU 74 16.74 +/- 1.03 0.001% * 0.1893% (0.41 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 33 (8.45, 8.45, 129.16 ppm): 1 diagonal assignment: * HN LEU 74 - HN LEU 74 (1.00) kept Peak 35 (0.45, 8.45, 129.16 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 6.25, residual support = 123.7: * QD2 LEU 74 - HN LEU 74 2.34 +/- 0.55 99.985% * 99.9301% (0.80 6.25 123.71) = 100.000% kept QD2 LEU 43 - HN LEU 74 12.25 +/- 1.70 0.015% * 0.0699% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.0888, support = 0.0103, residual support = 18.2: HA SER 69 - HN LEU 74 6.94 +/- 0.45 82.664% * 5.1208% (0.17 0.02 35.54) = 51.267% kept HA HIS+ 98 - HN LEU 74 10.27 +/- 0.52 8.180% * 27.6599% (0.94 0.02 0.02) = 27.402% HA MET 97 - HN LEU 74 10.58 +/- 0.80 7.170% * 18.9155% (0.64 0.02 0.02) = 16.425% HA ILE 101 - HN LEU 74 13.21 +/- 0.60 1.909% * 20.0852% (0.68 0.02 0.02) = 4.645% HA ALA 33 - HN LEU 74 22.44 +/- 0.61 0.076% * 28.2186% (0.95 0.02 0.02) = 0.261% Distance limit 5.50 A violated in 20 structures by 1.44 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): 1 chemical-shift based assignment, quality = 0.174, support = 3.85, residual support = 34.1: O HA ILE 101 - HN GLN 102 2.19 +/- 0.01 100.000% *100.0000% (0.17 3.85 34.08) = 100.000% kept Reference assignment not found: HA GLN 102 - HN GLN 102 Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 40 (0.70, 8.91, 128.65 ppm): 10 chemical-shift based assignments, quality = 0.988, support = 4.19, residual support = 34.1: * QG2 ILE 101 - HN GLN 102 2.79 +/- 0.20 99.728% * 97.6418% (0.99 4.19 34.08) = 99.999% kept QG2 ILE 48 - HN GLN 102 9.80 +/- 1.02 0.071% * 0.4324% (0.92 0.02 0.02) = 0.000% QD1 ILE 68 - HN GLN 102 9.00 +/- 1.01 0.137% * 0.1045% (0.22 0.02 0.02) = 0.000% QG2 ILE 68 - HN GLN 102 10.76 +/- 0.75 0.041% * 0.2284% (0.48 0.02 0.02) = 0.000% QG2 THR 96 - HN GLN 102 14.41 +/- 0.61 0.006% * 0.4681% (0.99 0.02 0.02) = 0.000% QG1 VAL 40 - HN GLN 102 13.91 +/- 1.19 0.008% * 0.1170% (0.25 0.02 0.02) = 0.000% HG LEU 74 - HN GLN 102 16.18 +/- 0.96 0.003% * 0.3035% (0.64 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLN 102 16.61 +/- 0.71 0.003% * 0.2656% (0.56 0.02 0.02) = 0.000% QG2 VAL 94 - HN GLN 102 17.36 +/- 0.65 0.002% * 0.2284% (0.48 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 102 18.90 +/- 0.87 0.001% * 0.2103% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.65, residual support = 36.9: * O HB3 GLN 102 - HN GLN 102 2.53 +/- 0.22 99.877% * 96.7880% (0.92 4.65 36.85) = 100.000% kept HB3 ARG+ 53 - HN GLN 102 8.83 +/- 0.91 0.072% * 0.4500% (0.99 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLN 102 10.30 +/- 0.96 0.026% * 0.2195% (0.48 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLN 102 14.88 +/- 1.24 0.004% * 0.4412% (0.97 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLN 102 14.25 +/- 1.57 0.005% * 0.2373% (0.52 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLN 102 13.64 +/- 1.02 0.007% * 0.1248% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLN 102 15.43 +/- 1.09 0.002% * 0.3447% (0.76 0.02 0.02) = 0.000% HB ILE 29 - HN GLN 102 13.63 +/- 0.65 0.005% * 0.1392% (0.31 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLN 102 21.10 +/- 2.28 0.000% * 0.4267% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLN 102 19.47 +/- 1.50 0.001% * 0.1392% (0.31 0.02 0.02) = 0.000% HG2 GLU- 18 - HN GLN 102 24.32 +/- 0.63 0.000% * 0.3447% (0.76 0.02 0.02) = 0.000% HB3 GLN 16 - HN GLN 102 28.78 +/- 0.58 0.000% * 0.3447% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.46, 8.91, 128.65 ppm): 8 chemical-shift based assignments, quality = 0.797, support = 3.78, residual support = 36.9: O HA GLN 102 - HN GLN 102 2.90 +/- 0.03 98.593% * 97.4332% (0.80 3.78 36.85) = 99.993% kept HA ILE 100 - HN GLN 102 5.94 +/- 0.12 1.339% * 0.5149% (0.80 0.02 0.02) = 0.007% HB THR 24 - HN GLN 102 11.55 +/- 1.41 0.032% * 0.1273% (0.20 0.02 0.02) = 0.000% HA GLU- 50 - HN GLN 102 14.66 +/- 0.63 0.006% * 0.6206% (0.96 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLN 102 11.55 +/- 0.93 0.029% * 0.1126% (0.17 0.02 1.50) = 0.000% HA MET 118 - HN GLN 102 21.54 +/- 2.62 0.001% * 0.5371% (0.83 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLN 102 22.96 +/- 0.78 0.000% * 0.2644% (0.41 0.02 0.02) = 0.000% HA MET 126 - HN GLN 102 27.35 +/- 3.05 0.000% * 0.3900% (0.60 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 101 - HN GLN 102 Distance limit 5.50 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 = 4.76, residual support = 34.1: * QD1 ILE 101 - HN GLN 102 3.91 +/- 0.32 100.000% *100.0000% (0.20 4.76 34.08) = 100.000% kept Distance limit 5.50 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. 14 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 GLU- 64 - HN GLN 102 8.70 +/- 1.34 15.907% * 8.5580% (0.74 0.02 0.02) = 23.892% HA1 GLY 58 - HN GLN 102 7.08 +/- 0.61 42.866% * 2.9113% (0.25 0.02 0.02) = 21.902% HG3 GLU- 64 - HN GLN 102 9.35 +/- 1.25 9.949% * 11.4331% (0.98 0.02 0.02) = 19.964% HB VAL 47 - HN GLN 102 9.32 +/- 0.85 9.046% * 7.9389% (0.68 0.02 0.02) = 12.605% HB VAL 105 - HN GLN 102 9.41 +/- 1.38 9.310% * 6.5433% (0.56 0.02 0.02) = 10.692% HG2 PRO 104 - HN GLN 102 9.59 +/- 0.77 8.667% * 2.8819% (0.25 0.02 0.02) = 4.384% * HB3 GLU- 75 - HN GLN 102 12.04 +/- 0.99 2.188% * 8.6240% (0.74 0.02 0.02) = 3.312% HG2 PRO 112 - HN GLN 102 13.64 +/- 1.02 1.011% * 10.6167% (0.91 0.02 0.02) = 1.883% HG2 GLU- 45 - HN GLN 102 15.80 +/- 0.90 0.372% * 8.8325% (0.76 0.02 0.02) = 0.576% HB2 ASP- 28 - HN GLN 102 16.65 +/- 0.95 0.257% * 11.3285% (0.98 0.02 0.02) = 0.510% HB3 LYS+ 78 - HN GLN 102 19.87 +/- 1.01 0.092% * 9.6535% (0.83 0.02 0.02) = 0.156% HB3 LEU 43 - HN GLN 102 16.54 +/- 1.50 0.288% * 1.7832% (0.15 0.02 0.02) = 0.090% HB VAL 87 - HN GLN 102 23.76 +/- 2.00 0.035% * 3.5672% (0.31 0.02 0.02) = 0.022% HB3 PRO 35 - HN GLN 102 27.73 +/- 1.19 0.012% * 5.3281% (0.46 0.02 0.02) = 0.011% Reference assignment eliminated. Peak unassigned. Peak 45 (4.24, 8.91, 128.65 ppm): 17 chemical-shift based assignments, quality = 0.886, support = 0.745, residual support = 0.573: HA PRO 59 - HN GLN 102 5.66 +/- 1.96 76.401% * 75.7987% (0.89 0.75 0.58) = 99.309% kept HA GLU- 54 - HN GLN 102 9.50 +/- 1.14 9.990% * 2.2538% (1.00 0.02 0.02) = 0.386% HA SER 49 - HN GLN 102 10.18 +/- 0.74 2.425% * 2.0213% (0.89 0.02 0.02) = 0.084% HA GLU- 109 - HN GLN 102 12.53 +/- 2.29 2.616% * 1.6366% (0.72 0.02 0.02) = 0.073% HA LYS+ 108 - HN GLN 102 12.23 +/- 1.82 1.152% * 2.2538% (1.00 0.02 0.02) = 0.045% HA GLU- 64 - HN GLN 102 10.88 +/- 1.25 3.873% * 0.5620% (0.25 0.02 0.02) = 0.037% HA GLU- 107 - HN GLN 102 13.29 +/- 1.59 1.050% * 1.2760% (0.56 0.02 0.02) = 0.023% HA GLU- 56 - HN GLN 102 13.33 +/- 0.80 0.582% * 1.1858% (0.52 0.02 0.02) = 0.012% HB3 SER 49 - HN GLN 102 12.49 +/- 0.87 0.707% * 0.9266% (0.41 0.02 0.02) = 0.011% * HA GLU- 75 - HN GLN 102 12.72 +/- 0.97 0.828% * 0.6266% (0.28 0.02 0.02) = 0.009% HA ALA 42 - HN GLN 102 17.36 +/- 0.93 0.108% * 2.1320% (0.94 0.02 0.02) = 0.004% HA ASN 76 - HN GLN 102 16.86 +/- 1.14 0.144% * 1.3670% (0.60 0.02 0.02) = 0.003% HA ASN 119 - HN GLN 102 19.98 +/- 2.52 0.089% * 1.2760% (0.56 0.02 0.02) = 0.002% HA GLU- 18 - HN GLN 102 22.23 +/- 0.62 0.027% * 1.9550% (0.86 0.02 0.02) = 0.001% HA GLU- 10 - HN GLN 102 33.71 +/- 1.24 0.002% * 2.2538% (1.00 0.02 0.02) = 0.000% HA GLU- 12 - HN GLN 102 31.17 +/- 1.50 0.004% * 0.9266% (0.41 0.02 0.02) = 0.000% HA ALA 11 - HN GLN 102 33.85 +/- 1.12 0.002% * 1.5482% (0.68 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 7 structures by 0.87 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 49 (8.73, 8.74, 127.82 ppm): 1 diagonal assignment: * HN ILE 101 - HN ILE 101 (0.90) kept Peak 50 (4.46, 8.74, 127.82 ppm): 8 chemical-shift based assignments, quality = 0.866, support = 5.65, residual support = 21.1: * O HA ILE 100 - HN ILE 101 2.22 +/- 0.04 99.116% * 98.3861% (0.87 5.65 21.11) = 99.997% kept HA GLN 102 - HN ILE 101 5.03 +/- 0.09 0.729% * 0.3484% (0.87 0.02 34.08) = 0.003% HB THR 24 - HN ILE 101 7.32 +/- 1.39 0.149% * 0.0620% (0.15 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 101 11.51 +/- 0.95 0.006% * 0.0544% (0.14 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 101 16.08 +/- 0.39 0.001% * 0.3708% (0.92 0.02 0.02) = 0.000% HA MET 118 - HN ILE 101 23.12 +/- 2.34 0.000% * 0.3070% (0.76 0.02 0.02) = 0.000% HA LYS+ 32 - HN ILE 101 21.67 +/- 0.51 0.000% * 0.1955% (0.49 0.02 0.02) = 0.000% HA MET 126 - HN ILE 101 27.33 +/- 2.04 0.000% * 0.2759% (0.69 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 51 (2.06, 8.74, 127.82 ppm): 15 chemical-shift based assignments, quality = 0.8, support = 7.27, residual support = 141.5: O HB ILE 101 - HN ILE 101 2.35 +/- 0.09 99.897% * 97.9747% (0.80 7.27 141.45) = 100.000% kept HD3 LYS+ 110 - HN ILE 101 12.08 +/- 3.43 0.022% * 0.0840% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN ILE 101 11.35 +/- 2.48 0.018% * 0.0840% (0.25 0.02 0.02) = 0.000% HA1 GLY 58 - HN ILE 101 9.60 +/- 0.63 0.025% * 0.0533% (0.16 0.02 0.02) = 0.000% * HB3 GLU- 75 - HN ILE 101 12.61 +/- 0.63 0.004% * 0.2828% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ILE 101 11.36 +/- 2.65 0.018% * 0.0667% (0.20 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ILE 101 12.94 +/- 1.28 0.004% * 0.1458% (0.43 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 101 13.80 +/- 0.66 0.003% * 0.2438% (0.72 0.02 0.02) = 0.000% HG2 GLU- 64 - HN ILE 101 12.34 +/- 1.32 0.006% * 0.0470% (0.14 0.02 0.02) = 0.000% HB VAL 62 - HN ILE 101 16.75 +/- 1.04 0.001% * 0.3021% (0.90 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ILE 101 17.13 +/- 0.62 0.001% * 0.2446% (0.73 0.02 0.02) = 0.000% HG3 PRO 86 - HN ILE 101 18.52 +/- 3.42 0.001% * 0.1510% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN ILE 101 19.20 +/- 1.53 0.000% * 0.2043% (0.61 0.02 0.02) = 0.000% HB VAL 125 - HN ILE 101 23.13 +/- 1.70 0.000% * 0.0520% (0.15 0.02 0.02) = 0.000% HB3 PRO 35 - HN ILE 101 27.50 +/- 0.88 0.000% * 0.0640% (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 52 (0.85, 8.74, 127.82 ppm): 7 chemical-shift based assignments, quality = 0.763, support = 4.64, residual support = 21.1: QG2 ILE 100 - HN ILE 101 2.59 +/- 0.36 99.954% * 98.3682% (0.76 4.64 21.11) = 100.000% kept QD1 ILE 29 - HN ILE 101 9.95 +/- 0.53 0.043% * 0.1712% (0.31 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 101 17.90 +/- 1.46 0.001% * 0.1097% (0.20 0.02 0.02) = 0.000% QD1 LEU 90 - HN ILE 101 23.86 +/- 1.46 0.000% * 0.4440% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 101 24.97 +/- 2.86 0.000% * 0.2917% (0.53 0.02 0.02) = 0.000% QG2 VAL 13 - HN ILE 101 25.48 +/- 0.87 0.000% * 0.4440% (0.80 0.02 0.02) = 0.000% QG1 VAL 13 - HN ILE 101 25.62 +/- 1.10 0.000% * 0.1712% (0.31 0.02 0.02) = 0.000% Reference assignment not found: HB ILE 101 - HN ILE 101 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 53 (1.61, 8.74, 127.82 ppm): 9 chemical-shift based assignments, quality = 0.646, support = 5.87, residual support = 141.4: * HG12 ILE 101 - HN ILE 101 2.99 +/- 0.64 97.777% * 97.1489% (0.65 5.87 141.45) = 99.993% kept HG LEU 23 - HN ILE 101 7.02 +/- 1.33 1.682% * 0.2897% (0.57 0.02 0.02) = 0.005% HB ILE 68 - HN ILE 101 8.89 +/- 0.60 0.378% * 0.3515% (0.69 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN ILE 101 12.20 +/- 2.78 0.138% * 0.5015% (0.98 0.02 0.02) = 0.001% HG LEU 43 - HN ILE 101 15.79 +/- 1.26 0.012% * 0.3515% (0.69 0.02 0.02) = 0.000% HB VAL 122 - HN ILE 101 16.62 +/- 1.16 0.009% * 0.3515% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN ILE 101 21.23 +/- 1.11 0.001% * 0.3910% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ILE 101 22.44 +/- 0.69 0.001% * 0.4723% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN ILE 101 20.77 +/- 0.65 0.002% * 0.1423% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 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 = 141.5: HG13 ILE 101 - HN ILE 101 3.49 +/- 0.33 99.980% * 98.1217% (0.28 5.99 141.45) = 100.000% kept HB3 LEU 74 - HN ILE 101 15.43 +/- 1.09 0.016% * 0.6202% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ILE 101 20.09 +/- 0.79 0.003% * 0.8560% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN ILE 101 25.89 +/- 0.83 0.001% * 0.4021% (0.34 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 74 - HN ILE 101 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.71, 8.74, 127.82 ppm): 11 chemical-shift based assignments, quality = 0.877, support = 6.47, residual support = 141.4: * QG2 ILE 101 - HN ILE 101 3.63 +/- 0.22 97.506% * 98.3441% (0.88 6.47 141.45) = 99.996% kept QD1 ILE 68 - HN ILE 101 7.93 +/- 0.86 1.120% * 0.1959% (0.57 0.02 0.02) = 0.002% HG3 LYS+ 66 - HN ILE 101 9.67 +/- 1.71 0.467% * 0.0863% (0.25 0.02 0.02) = 0.000% QG2 ILE 68 - HN ILE 101 8.60 +/- 0.62 0.627% * 0.0606% (0.17 0.02 0.02) = 0.000% QG2 THR 96 - HN ILE 101 11.55 +/- 0.72 0.106% * 0.2890% (0.83 0.02 0.02) = 0.000% QG2 ILE 48 - HN ILE 101 12.10 +/- 0.86 0.079% * 0.2896% (0.84 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 101 15.11 +/- 0.71 0.020% * 0.3339% (0.96 0.02 0.02) = 0.000% QG1 VAL 40 - HN ILE 101 14.17 +/- 0.98 0.031% * 0.2098% (0.61 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 101 15.21 +/- 0.76 0.020% * 0.0606% (0.17 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 101 15.75 +/- 0.44 0.015% * 0.0770% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 101 17.53 +/- 0.69 0.008% * 0.0534% (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 = 6.52, residual support = 141.5: * QD1 ILE 101 - HN ILE 101 4.04 +/- 0.22 100.000% *100.0000% (0.49 6.52 141.45) = 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 2.39 +/- 0.02 99.960% * 96.5168% (0.96 2.44 10.70) = 100.000% kept HA ILE 100 - HN ALA 103 8.89 +/- 0.20 0.039% * 0.7921% (0.96 0.02 0.02) = 0.000% HA GLU- 50 - HN ALA 103 18.27 +/- 0.71 0.001% * 0.6176% (0.75 0.02 0.02) = 0.000% HA SER 77 - HN ALA 103 18.31 +/- 1.85 0.001% * 0.1799% (0.22 0.02 0.02) = 0.000% HA MET 118 - HN ALA 103 22.33 +/- 3.05 0.000% * 0.4575% (0.55 0.02 0.02) = 0.000% HA MET 126 - HN ALA 103 27.94 +/- 3.91 0.000% * 0.7010% (0.85 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 103 21.66 +/- 2.44 0.000% * 0.1799% (0.22 0.02 0.02) = 0.000% HA LYS+ 32 - HN ALA 103 27.38 +/- 0.70 0.000% * 0.5551% (0.67 0.02 0.02) = 0.000% Distance limit 4.36 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 = 2.95, residual support = 8.7: * O QB ALA 103 - HN ALA 103 2.62 +/- 0.24 99.909% * 97.4847% (0.87 2.95 8.70) = 100.000% kept HG13 ILE 101 - HN ALA 103 8.65 +/- 0.46 0.083% * 0.5359% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN ALA 103 15.02 +/- 1.25 0.003% * 0.7380% (0.97 0.02 0.02) = 0.000% QG2 THR 46 - HN ALA 103 15.19 +/- 0.52 0.003% * 0.2278% (0.30 0.02 0.02) = 0.000% HB3 LEU 74 - HN ALA 103 18.40 +/- 1.20 0.001% * 0.3309% (0.44 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ALA 103 25.46 +/- 0.96 0.000% * 0.2052% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN ALA 103 29.74 +/- 1.33 0.000% * 0.4774% (0.63 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.89, 8.35, 127.86 ppm): 9 chemical-shift based assignments, quality = 0.437, support = 2.8, residual support = 10.7: * HB3 GLN 102 - HN ALA 103 3.89 +/- 0.04 99.796% * 91.8414% (0.44 2.80 10.70) = 99.998% kept HB3 ARG+ 53 - HN ALA 103 12.51 +/- 0.93 0.101% * 1.0630% (0.71 0.02 0.02) = 0.001% HB2 PRO 112 - HN ALA 103 15.67 +/- 1.53 0.031% * 0.9810% (0.65 0.02 0.02) = 0.000% HG2 PRO 112 - HN ALA 103 14.85 +/- 1.39 0.043% * 0.3640% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ALA 103 20.40 +/- 2.02 0.006% * 1.1721% (0.78 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ALA 103 16.95 +/- 1.45 0.017% * 0.4070% (0.27 0.02 0.02) = 0.000% HB3 CYS 123 - HN ALA 103 21.67 +/- 2.90 0.005% * 1.2698% (0.85 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ALA 103 28.72 +/- 0.57 0.001% * 1.4509% (0.97 0.02 0.02) = 0.000% HB3 GLN 16 - HN ALA 103 33.18 +/- 0.56 0.000% * 1.4509% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 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 30.73 +/- 0.47 100.000% *100.0000% (0.51 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 25.23 A, eliminated. Peak unassigned. Peak 62 (2.14, 8.35, 127.86 ppm): 13 chemical-shift based assignments, quality = 0.276, support = 0.0138, residual support = 0.917: HB VAL 105 - HN ALA 103 5.53 +/- 1.52 68.982% * 4.8896% (0.40 0.02 1.33) = 68.784% kept HG2 PRO 104 - HN ALA 103 6.41 +/- 0.81 26.696% * 4.4638% (0.37 0.02 14.82) = 24.301% HG2 GLU- 64 - HN ALA 103 10.54 +/- 1.29 1.357% * 9.2228% (0.76 0.02 0.02) = 2.553% HG3 GLU- 64 - HN ALA 103 11.41 +/- 1.28 0.936% * 11.8473% (0.97 0.02 0.02) = 2.261% HA1 GLY 58 - HN ALA 103 10.08 +/- 0.84 1.397% * 3.0626% (0.25 0.02 0.02) = 0.872% HB VAL 47 - HN ALA 103 13.73 +/- 0.89 0.207% * 9.9343% (0.81 0.02 0.02) = 0.418% HB3 GLU- 75 - HN ALA 103 13.84 +/- 1.36 0.225% * 8.3944% (0.69 0.02 0.02) = 0.386% HG2 PRO 112 - HN ALA 103 14.85 +/- 1.39 0.143% * 11.0141% (0.90 0.02 0.02) = 0.322% HB2 ASP- 28 - HN ALA 103 20.33 +/- 0.87 0.020% * 10.6664% (0.87 0.02 0.02) = 0.043% HG2 GLU- 45 - HN ALA 103 19.65 +/- 1.09 0.022% * 7.2138% (0.59 0.02 0.02) = 0.033% HB3 LYS+ 78 - HN ALA 103 22.76 +/- 1.38 0.010% * 11.2508% (0.92 0.02 0.02) = 0.022% HB VAL 87 - HN ALA 103 27.38 +/- 2.11 0.003% * 2.3537% (0.19 0.02 0.02) = 0.002% HB3 PRO 35 - HN ALA 103 32.08 +/- 1.35 0.001% * 5.6866% (0.47 0.02 0.02) = 0.001% Reference assignment not found: HG3 GLN 102 - HN ALA 103 Distance limit 5.50 A violated in 7 structures by 0.56 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 63 (8.90, 8.35, 127.86 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 2.67, residual support = 10.7: * HN GLN 102 - HN ALA 103 4.55 +/- 0.06 99.999% * 99.7396% (0.96 2.67 10.70) = 100.000% kept HN ASP- 36 - HN ALA 103 31.48 +/- 1.03 0.001% * 0.2604% (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): 3 chemical-shift based assignments, quality = 0.764, support = 1.94, residual support = 5.18: * O HA THR 96 - HN MET 97 2.15 +/- 0.00 99.999% * 99.0179% (0.76 1.94 5.18) = 100.000% kept HB THR 39 - HN MET 97 16.68 +/- 0.59 0.000% * 0.3327% (0.25 0.02 0.02) = 0.000% HA ASP- 115 - HN MET 97 25.32 +/- 2.20 0.000% * 0.6494% (0.49 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.66, 8.96, 127.54 ppm): 10 chemical-shift based assignments, quality = 0.8, support = 1.6, residual support = 4.79: * O HB3 MET 97 - HN MET 97 2.60 +/- 0.12 95.426% * 92.5915% (0.80 1.60 4.80) = 99.939% kept HB3 ARG+ 22 - HN MET 97 4.58 +/- 0.53 4.202% * 1.2558% (0.87 0.02 0.02) = 0.060% HG13 ILE 19 - HN MET 97 7.12 +/- 0.46 0.256% * 0.2234% (0.15 0.02 1.49) = 0.001% HG LEU 23 - HN MET 97 8.85 +/- 1.02 0.083% * 0.2234% (0.15 0.02 0.02) = 0.000% HB ILE 100 - HN MET 97 11.48 +/- 0.36 0.014% * 1.2983% (0.90 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN MET 97 12.01 +/- 1.31 0.012% * 0.8781% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN MET 97 13.36 +/- 0.62 0.006% * 1.3364% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN MET 97 18.32 +/- 0.96 0.001% * 0.8196% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN MET 97 21.85 +/- 1.75 0.000% * 0.3223% (0.22 0.02 0.02) = 0.000% HB3 MET 126 - HN MET 97 28.40 +/- 3.34 0.000% * 1.0512% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.69, 8.96, 127.54 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 2.15, residual support = 5.18: QG2 THR 96 - HN MET 97 3.28 +/- 0.36 93.990% * 90.3895% (0.57 2.16 5.18) = 99.898% kept QG2 VAL 94 - HN MET 97 6.11 +/- 0.96 3.629% * 1.4510% (0.98 0.02 0.02) = 0.062% * HG12 ILE 19 - HN MET 97 7.23 +/- 0.50 1.040% * 1.4286% (0.97 0.02 1.49) = 0.017% QD1 ILE 19 - HN MET 97 7.58 +/- 0.31 0.731% * 1.4770% (1.00 0.02 1.49) = 0.013% QG2 ILE 68 - HN MET 97 8.04 +/- 0.40 0.507% * 1.4510% (0.98 0.02 0.02) = 0.009% QG2 ILE 101 - HN MET 97 12.56 +/- 0.34 0.035% * 1.3251% (0.90 0.02 0.02) = 0.001% QG2 ILE 48 - HN MET 97 14.38 +/- 0.64 0.016% * 1.4705% (0.99 0.02 0.02) = 0.000% QG1 VAL 62 - HN MET 97 15.54 +/- 1.56 0.013% * 0.7788% (0.53 0.02 0.02) = 0.000% HG LEU 74 - HN MET 97 12.51 +/- 1.06 0.040% * 0.2284% (0.15 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 70 (4.69, 8.96, 127.54 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 0.0162, residual support = 0.0162: HA VAL 99 - HN MET 97 7.22 +/- 0.17 83.352% * 12.8192% (0.45 0.02 0.02) = 80.789% kept HA ASN 89 - HN MET 97 12.62 +/- 2.62 6.351% * 25.6432% (0.90 0.02 0.02) = 12.313% HA TYR 83 - HN MET 97 13.64 +/- 0.90 2.012% * 19.6409% (0.69 0.02 0.02) = 2.987% HA2 GLY 30 - HN MET 97 11.35 +/- 0.36 5.657% * 4.4118% (0.15 0.02 0.02) = 1.887% HA GLN 16 - HN MET 97 15.44 +/- 0.26 0.881% * 17.3426% (0.61 0.02 0.02) = 1.155% HA THR 39 - HN MET 97 15.06 +/- 0.56 1.046% * 5.6585% (0.20 0.02 0.02) = 0.447% HA THR 61 - HN MET 97 17.15 +/- 0.95 0.504% * 8.8252% (0.31 0.02 0.02) = 0.336% HA LYS+ 120 - HN MET 97 20.71 +/- 2.21 0.197% * 5.6585% (0.20 0.02 0.02) = 0.084% Distance limit 5.50 A violated in 20 structures by 1.72 A, eliminated. Peak unassigned. Peak 71 (4.94, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 1.22, residual support = 4.41: * HA HIS+ 98 - HN MET 97 4.95 +/- 0.07 99.327% * 97.0259% (0.69 1.22 4.41) = 99.990% kept HA ILE 101 - HN MET 97 13.09 +/- 0.23 0.294% * 2.1859% (0.95 0.02 0.02) = 0.007% HA ALA 33 - HN MET 97 12.58 +/- 0.40 0.380% * 0.7882% (0.34 0.02 0.02) = 0.003% Distance limit 5.50 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 = 0.283, residual support = 0.283: HA PHE 21 - HN MET 97 3.26 +/- 0.35 100.000% *100.0000% (0.76 0.28 0.28) = 100.000% kept 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 73 (8.58, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.27, residual support = 1.8: * T HN LYS+ 20 - HN MET 97 4.10 +/- 0.22 99.862% * 90.5633% (0.45 1.27 1.80) = 99.995% kept HN VAL 80 - HN MET 97 14.43 +/- 0.90 0.061% * 3.1572% (0.99 0.02 0.02) = 0.002% HN VAL 73 - HN MET 97 14.93 +/- 0.54 0.047% * 3.1572% (0.99 0.02 0.02) = 0.002% HN THR 39 - HN MET 97 16.04 +/- 0.55 0.030% * 3.1223% (0.98 0.02 0.02) = 0.001% 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): 5 chemical-shift based assignments, quality = 0.548, support = 0.013, residual support = 0.013: HA VAL 73 - HN MET 126 16.38 +/- 1.43 47.717% * 31.9130% (0.84 0.02 0.02) = 65.134% kept HA ASP- 82 - HN MET 126 17.94 +/- 6.91 39.657% * 16.4943% (0.43 0.02 0.02) = 27.978% HB THR 106 - HN MET 126 27.51 +/- 5.33 6.824% * 10.2291% (0.27 0.02 0.02) = 2.986% HB3 SER 49 - HN MET 126 33.06 +/- 4.07 1.524% * 31.1346% (0.82 0.02 0.02) = 2.030% HA VAL 105 - HN MET 126 28.74 +/- 4.78 4.278% * 10.2291% (0.27 0.02 0.02) = 1.872% Distance limit 5.50 A violated in 20 structures by 10.88 A, eliminated. Peak unassigned. Peak 80 (1.61, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (8.34, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.85, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (4.66, 8.88, 126.48 ppm): 3 chemical-shift based assignments, quality = 0.407, support = 0.0182, residual support = 0.0182: HA ASN 89 - HN ASP- 36 9.17 +/- 1.71 94.003% * 21.0186% (0.45 0.02 0.02) = 90.819% kept HA TYR 83 - HN ASP- 36 15.70 +/- 1.15 5.544% * 32.2035% (0.69 0.02 0.02) = 8.207% HA LYS+ 120 - HN ASP- 36 26.23 +/- 2.83 0.453% * 46.7778% (1.00 0.02 0.02) = 0.974% Reference assignment not found: HA ASP- 36 - HN ASP- 36 Distance limit 5.50 A violated in 20 structures by 3.67 A, eliminated. Peak unassigned. Peak 84 (2.64, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 3.08, residual support = 17.5: * O HB3 ASP- 36 - HN ASP- 36 3.16 +/- 0.44 99.983% * 97.5334% (0.73 3.08 17.55) = 100.000% kept HB3 ASP- 82 - HN ASP- 36 15.18 +/- 1.26 0.013% * 0.7284% (0.83 0.02 0.02) = 0.000% HE2 LYS+ 20 - HN ASP- 36 18.43 +/- 0.57 0.003% * 0.2692% (0.31 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 36 25.91 +/- 1.17 0.000% * 0.8720% (1.00 0.02 0.02) = 0.000% HE2 LYS+ 120 - HN ASP- 36 27.14 +/- 4.73 0.001% * 0.1726% (0.20 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 36 28.91 +/- 1.03 0.000% * 0.4245% (0.49 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): 6 chemical-shift based assignments, quality = 0.969, support = 3.15, residual support = 17.0: * O HB2 ASP- 36 - HN ASP- 36 2.62 +/- 0.58 87.160% * 81.5500% (1.00 3.25 17.55) = 96.987% kept O HB3 PRO 35 - HN ASP- 36 3.90 +/- 0.19 12.840% * 17.1966% (0.27 2.52 2.52) = 3.013% HA1 GLY 58 - HN ASP- 36 25.91 +/- 1.17 0.000% * 0.4679% (0.93 0.02 0.02) = 0.000% HB3 PRO 59 - HN ASP- 36 27.14 +/- 1.47 0.000% * 0.2843% (0.57 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 36 25.35 +/- 1.08 0.000% * 0.1563% (0.31 0.02 0.02) = 0.000% HB2 ASP- 115 - HN ASP- 36 31.55 +/- 2.26 0.000% * 0.3449% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 87 (4.28, 8.88, 126.48 ppm): 20 chemical-shift based assignments, quality = 0.525, support = 3.08, residual support = 17.5: O HA ASP- 36 - HN ASP- 36 2.62 +/- 0.16 99.826% * 86.7496% (0.53 3.08 17.55) = 99.999% kept HA LEU 90 - HN ASP- 36 8.67 +/- 0.48 0.086% * 1.0610% (0.99 0.02 0.02) = 0.001% HA VAL 94 - HN ASP- 36 11.53 +/- 0.26 0.015% * 1.0127% (0.94 0.02 0.02) = 0.000% HA ALA 11 - HN ASP- 36 10.31 +/- 2.23 0.061% * 0.1875% (0.17 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 36 13.72 +/- 1.31 0.007% * 0.9882% (0.92 0.02 0.02) = 0.000% HA ARG+ 84 - HN ASP- 36 15.31 +/- 1.22 0.003% * 0.9882% (0.92 0.02 0.02) = 0.000% HA VAL 65 - HN ASP- 36 21.01 +/- 1.23 0.000% * 0.9286% (0.87 0.02 0.02) = 0.000% HA GLU- 75 - HN ASP- 36 21.24 +/- 1.05 0.000% * 0.5632% (0.53 0.02 0.02) = 0.000% HD3 PRO 59 - HN ASP- 36 25.25 +/- 1.46 0.000% * 0.9882% (0.92 0.02 0.02) = 0.000% HB3 CYS 121 - HN ASP- 36 25.52 +/- 1.73 0.000% * 0.9601% (0.90 0.02 0.02) = 0.000% HA GLU- 64 - HN ASP- 36 23.56 +/- 1.11 0.000% * 0.6061% (0.57 0.02 0.02) = 0.000% HA PRO 52 - HN ASP- 36 25.36 +/- 0.66 0.000% * 0.9882% (0.92 0.02 0.02) = 0.000% HA CYS 121 - HN ASP- 36 25.15 +/- 1.32 0.000% * 0.8181% (0.76 0.02 0.02) = 0.000% HA VAL 122 - HN ASP- 36 26.55 +/- 1.78 0.000% * 1.0705% (1.00 0.02 0.02) = 0.000% HA ASN 76 - HN ASP- 36 21.97 +/- 1.07 0.000% * 0.2383% (0.22 0.02 0.02) = 0.000% HB3 SER 49 - HN ASP- 36 23.49 +/- 0.62 0.000% * 0.1628% (0.15 0.02 0.02) = 0.000% HA ASN 119 - HN ASP- 36 27.11 +/- 2.44 0.000% * 0.2669% (0.25 0.02 0.02) = 0.000% HA GLU- 56 - HN ASP- 36 28.15 +/- 1.74 0.000% * 0.2976% (0.28 0.02 0.02) = 0.000% HA THR 106 - HN ASP- 36 36.93 +/- 1.58 0.000% * 0.8572% (0.80 0.02 0.02) = 0.000% HA GLU- 107 - HN ASP- 36 37.13 +/- 1.68 0.000% * 0.2669% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 88 (7.76, 8.88, 126.48 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 4.62, residual support = 22.4: * T HN ALA 37 - HN ASP- 36 3.45 +/- 0.77 99.906% * 99.0595% (1.00 4.62 22.39) = 100.000% kept HN ALA 42 - HN ASP- 36 12.37 +/- 0.47 0.092% * 0.0850% (0.20 0.02 0.02) = 0.000% HN VAL 125 - HN ASP- 36 28.47 +/- 5.56 0.001% * 0.4258% (0.99 0.02 0.02) = 0.000% HN SER 124 - HN ASP- 36 28.83 +/- 3.35 0.001% * 0.4296% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 89 (1.92, 8.88, 126.48 ppm): 14 chemical-shift based assignments, quality = 0.592, support = 0.0155, residual support = 0.0155: HB2 GLU- 10 - HN ASP- 36 11.90 +/- 2.67 68.425% * 9.0897% (0.76 0.02 0.02) = 77.612% kept HB ILE 29 - HN ASP- 36 18.94 +/- 0.92 5.909% * 11.7887% (0.99 0.02 0.02) = 8.692% HG3 PRO 31 - HN ASP- 36 15.61 +/- 0.27 16.927% * 2.9658% (0.25 0.02 0.02) = 6.264% HB2 LEU 23 - HN ASP- 36 24.24 +/- 0.51 1.191% * 11.6585% (0.98 0.02 0.02) = 1.732% HD3 LYS+ 63 - HN ASP- 36 26.14 +/- 1.95 0.842% * 9.5240% (0.80 0.02 0.02) = 1.001% HB2 GLU- 75 - HN ASP- 36 23.93 +/- 1.16 1.418% * 5.3324% (0.45 0.02 0.02) = 0.943% HB3 ARG+ 53 - HN ASP- 36 23.89 +/- 0.69 1.368% * 4.0571% (0.34 0.02 0.02) = 0.693% HB2 PRO 112 - HN ASP- 36 26.74 +/- 1.12 0.684% * 7.9706% (0.67 0.02 0.02) = 0.680% HB2 PRO 116 - HN ASP- 36 30.91 +/- 4.69 0.550% * 9.0897% (0.76 0.02 0.02) = 0.624% HB3 GLU- 56 - HN ASP- 36 29.99 +/- 1.44 0.365% * 11.4785% (0.96 0.02 0.02) = 0.523% HG2 PRO 112 - HN ASP- 36 25.35 +/- 1.08 0.986% * 3.8760% (0.33 0.02 0.02) = 0.477% HB3 GLN 102 - HN ASP- 36 28.14 +/- 1.26 0.516% * 7.2141% (0.61 0.02 0.02) = 0.465% HB3 CYS 123 - HN ASP- 36 28.94 +/- 3.64 0.539% * 2.6480% (0.22 0.02 0.02) = 0.178% HB3 LYS+ 55 - HN ASP- 36 31.01 +/- 0.80 0.279% * 3.3070% (0.28 0.02 0.02) = 0.115% Reference assignment not found: HB3 PRO 35 - HN ASP- 36 Distance limit 5.50 A violated in 20 structures by 6.40 A, eliminated. Peak unassigned. Peak 90 (2.10, 8.88, 126.48 ppm): 16 chemical-shift based assignments, quality = 0.326, support = 2.52, residual support = 2.52: O HB3 PRO 35 - HN ASP- 36 3.90 +/- 0.19 99.633% * 81.7328% (0.33 2.52 2.52) = 99.992% kept HB3 LEU 43 - HN ASP- 36 11.11 +/- 1.51 0.272% * 1.8775% (0.94 0.02 0.02) = 0.006% HB VAL 87 - HN ASP- 36 15.08 +/- 1.86 0.057% * 1.5168% (0.76 0.02 0.02) = 0.001% HB VAL 65 - HN ASP- 36 19.35 +/- 1.39 0.008% * 1.8322% (0.92 0.02 0.02) = 0.000% HG2 GLU- 45 - HN ASP- 36 16.90 +/- 1.29 0.018% * 0.6126% (0.31 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASP- 36 23.55 +/- 1.03 0.002% * 1.9550% (0.98 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ASP- 36 24.82 +/- 0.92 0.002% * 1.6099% (0.81 0.02 0.02) = 0.000% HB VAL 125 - HN ASP- 36 28.91 +/- 6.70 0.002% * 1.2038% (0.61 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 36 25.35 +/- 1.08 0.001% * 1.6746% (0.84 0.02 0.02) = 0.000% HB2 MET 118 - HN ASP- 36 28.82 +/- 3.78 0.001% * 1.5168% (0.76 0.02 0.02) = 0.000% HG2 GLU- 64 - HN ASP- 36 25.39 +/- 1.02 0.001% * 0.8500% (0.43 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 36 25.91 +/- 1.17 0.001% * 0.4117% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASP- 36 31.27 +/- 2.46 0.000% * 1.0442% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN ASP- 36 26.11 +/- 2.52 0.001% * 0.3062% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASP- 36 31.63 +/- 2.16 0.000% * 0.8898% (0.45 0.02 0.02) = 0.000% HB VAL 105 - HN ASP- 36 35.68 +/- 1.10 0.000% * 0.9661% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 91 (4.26, 8.78, 126.61 ppm): 23 chemical-shift based assignments, quality = 0.76, support = 4.48, residual support = 25.7: O HA VAL 94 - HN THR 95 2.33 +/- 0.01 99.825% * 92.7470% (0.76 4.48 25.71) = 99.999% kept HA LEU 90 - HN THR 95 7.37 +/- 1.00 0.140% * 0.2638% (0.48 0.02 0.02) = 0.000% HA SER 85 - HN THR 95 10.00 +/- 1.51 0.024% * 0.4339% (0.80 0.02 0.02) = 0.000% HA ARG+ 84 - HN THR 95 13.28 +/- 1.06 0.003% * 0.4339% (0.80 0.02 0.02) = 0.000% HA ALA 11 - HN THR 95 14.55 +/- 1.03 0.002% * 0.3935% (0.72 0.02 0.02) = 0.000% HA GLU- 10 - HN THR 95 13.79 +/- 1.32 0.003% * 0.1351% (0.25 0.02 0.02) = 0.000% HA VAL 65 - HN THR 95 17.50 +/- 0.97 0.001% * 0.4701% (0.86 0.02 0.02) = 0.000% HA GLU- 75 - HN THR 95 18.05 +/- 0.81 0.000% * 0.5407% (0.99 0.02 0.02) = 0.000% HA PRO 52 - HN THR 95 19.27 +/- 0.72 0.000% * 0.4339% (0.80 0.02 0.02) = 0.000% HD3 PRO 59 - HN THR 95 19.56 +/- 1.19 0.000% * 0.4339% (0.80 0.02 0.02) = 0.000% HA ASN 76 - HN THR 95 20.64 +/- 1.07 0.000% * 0.4339% (0.80 0.02 0.02) = 0.000% HA GLU- 64 - HN THR 95 21.44 +/- 0.82 0.000% * 0.5419% (1.00 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 95 23.09 +/- 1.66 0.000% * 0.4701% (0.86 0.02 0.02) = 0.000% HA VAL 122 - HN THR 95 22.89 +/- 1.51 0.000% * 0.3068% (0.56 0.02 0.02) = 0.000% HA PRO 59 - HN THR 95 22.59 +/- 0.89 0.000% * 0.2638% (0.48 0.02 0.02) = 0.000% HB3 SER 49 - HN THR 95 20.44 +/- 0.36 0.000% * 0.1269% (0.23 0.02 0.02) = 0.000% HA ASN 119 - HN THR 95 25.88 +/- 1.90 0.000% * 0.4526% (0.83 0.02 0.02) = 0.000% HA GLU- 54 - HN THR 95 21.64 +/- 0.71 0.000% * 0.1351% (0.25 0.02 0.02) = 0.000% HB3 CYS 121 - HN THR 95 22.81 +/- 0.93 0.000% * 0.1673% (0.31 0.02 0.02) = 0.000% HA CYS 121 - HN THR 95 21.86 +/- 1.20 0.000% * 0.1072% (0.20 0.02 0.02) = 0.000% HA GLU- 107 - HN THR 95 30.50 +/- 2.41 0.000% * 0.4526% (0.83 0.02 0.02) = 0.000% HA LYS+ 108 - HN THR 95 27.72 +/- 2.58 0.000% * 0.1351% (0.25 0.02 0.02) = 0.000% HA THR 106 - HN THR 95 30.67 +/- 1.16 0.000% * 0.1206% (0.22 0.02 0.02) = 0.000% Distance limit 4.80 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 = 4.27, residual support = 30.2: * O HB THR 95 - HN THR 95 2.10 +/- 0.06 99.978% * 98.8757% (0.56 4.27 30.20) = 100.000% kept HA1 GLY 92 - HN THR 95 8.68 +/- 0.07 0.020% * 0.8175% (1.00 0.02 0.02) = 0.000% HA THR 38 - HN THR 95 13.23 +/- 0.60 0.002% * 0.3068% (0.37 0.02 0.02) = 0.000% Distance limit 5.42 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 = 0.407, support = 4.38, residual support = 25.6: * QG2 VAL 94 - HN THR 95 3.82 +/- 0.19 51.715% * 96.3127% (0.41 4.40 25.71) = 99.583% kept HG12 ILE 19 - HN THR 95 4.39 +/- 0.69 29.003% * 0.4776% (0.45 0.02 13.03) = 0.277% QD1 ILE 19 - HN THR 95 4.59 +/- 0.35 19.215% * 0.3634% (0.34 0.02 13.03) = 0.140% QG2 ILE 68 - HN THR 95 12.51 +/- 0.38 0.043% * 0.4379% (0.41 0.02 0.02) = 0.000% QG2 ILE 48 - HN THR 95 16.29 +/- 0.56 0.009% * 1.0098% (0.94 0.02 0.02) = 0.000% QG1 VAL 62 - HN THR 95 17.01 +/- 1.56 0.009% * 0.9833% (0.92 0.02 0.02) = 0.000% QG2 ILE 101 - HN THR 95 17.06 +/- 0.34 0.007% * 0.4153% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.3, residual support = 30.2: * QG2 THR 95 - HN THR 95 3.29 +/- 0.28 100.000% *100.0000% (0.60 4.30 30.20) = 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 = 2.26, residual support = 13.0: HA ILE 19 - HN THR 95 2.36 +/- 0.14 99.107% * 97.3586% (0.52 2.26 13.03) = 99.990% kept * HA THR 96 - HN THR 95 5.21 +/- 0.06 0.893% * 1.1269% (0.68 0.02 14.01) = 0.010% HA ASP- 115 - HN THR 95 29.32 +/- 2.33 0.000% * 1.5144% (0.92 0.02 0.02) = 0.000% Reference assignment eliminated. 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 = 4.22, residual support = 30.2: * O HA THR 95 - HN THR 95 2.90 +/- 0.01 99.551% * 96.3449% (0.99 4.22 30.20) = 99.999% kept HA SER 88 - HN THR 95 8.57 +/- 1.10 0.238% * 0.3325% (0.72 0.02 0.02) = 0.001% HA PRO 86 - HN THR 95 10.18 +/- 1.33 0.085% * 0.3500% (0.76 0.02 0.02) = 0.000% HA ALA 91 - HN THR 95 9.67 +/- 0.12 0.072% * 0.2778% (0.60 0.02 0.02) = 0.000% HA HIS+ 14 - HN THR 95 11.53 +/- 0.35 0.026% * 0.2778% (0.60 0.02 0.02) = 0.000% HA ALA 37 - HN THR 95 13.25 +/- 1.34 0.016% * 0.1562% (0.34 0.02 0.02) = 0.000% HA SER 27 - HN THR 95 15.86 +/- 0.53 0.004% * 0.1719% (0.37 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 95 16.80 +/- 0.73 0.003% * 0.1719% (0.37 0.02 0.02) = 0.000% HA TRP 51 - HN THR 95 15.51 +/- 0.66 0.004% * 0.1020% (0.22 0.02 0.02) = 0.000% HA ASN 57 - HN THR 95 23.27 +/- 1.57 0.000% * 0.4539% (0.99 0.02 0.02) = 0.000% HA PRO 112 - HN THR 95 24.43 +/- 0.86 0.000% * 0.4107% (0.89 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 95 22.17 +/- 1.55 0.001% * 0.1142% (0.25 0.02 0.02) = 0.000% HA PRO 116 - HN THR 95 28.53 +/- 3.12 0.000% * 0.3825% (0.83 0.02 0.02) = 0.000% HA PRO 104 - HN THR 95 28.81 +/- 0.58 0.000% * 0.4539% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 98 (1.84, 8.78, 126.61 ppm): 10 chemical-shift based assignments, quality = 0.563, support = 4.61, residual support = 25.7: HB VAL 94 - HN THR 95 3.99 +/- 0.13 99.949% * 96.0917% (0.56 4.61 25.71) = 100.000% kept HB2 LYS+ 66 - HN THR 95 18.29 +/- 0.78 0.012% * 0.7340% (0.99 0.02 0.02) = 0.000% * HB3 LYS+ 72 - HN THR 95 17.97 +/- 1.04 0.013% * 0.6145% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN THR 95 20.59 +/- 1.48 0.006% * 0.6381% (0.86 0.02 0.02) = 0.000% HB2 PRO 59 - HN THR 95 21.97 +/- 1.76 0.004% * 0.5891% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN THR 95 19.57 +/- 1.32 0.008% * 0.1456% (0.20 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 95 21.02 +/- 0.85 0.005% * 0.1200% (0.16 0.02 0.02) = 0.000% HB2 PRO 104 - HN THR 95 30.46 +/- 0.86 0.001% * 0.5891% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN THR 95 28.45 +/- 3.72 0.001% * 0.2271% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN THR 95 32.30 +/- 3.23 0.000% * 0.2509% (0.34 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 99 (4.05, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 100 (0.86, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 101 (8.33, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 102 (7.86, 7.85, 126.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 104 (4.06, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 105 (8.30, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (1.78, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 107 (0.84, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 108 (4.37, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 109 (1.39, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 110 (4.12, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 111 (8.47, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (7.76, 7.75, 125.98 ppm): 2 diagonal assignments: HN VAL 125 - HN VAL 125 (0.81) kept HN SER 124 - HN SER 124 (0.79) 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: HA2 GLY 114 - HN SER 124 12.17 +/- 3.12 25.332% * 3.8495% (0.43 0.02 0.02) = 26.192% HD2 PRO 116 - HN SER 124 15.24 +/- 3.55 7.447% * 7.2520% (0.80 0.02 0.02) = 14.505% HA2 GLY 114 - HN VAL 125 14.13 +/- 3.67 10.987% * 4.0469% (0.45 0.02 0.02) = 11.943% HB3 SER 77 - HN SER 124 13.48 +/- 2.98 10.510% * 3.8495% (0.43 0.02 0.02) = 10.867% HB3 SER 77 - HN VAL 125 14.75 +/- 4.00 8.591% * 4.0469% (0.45 0.02 0.02) = 9.338% HD2 PRO 86 - HN VAL 125 19.93 +/- 4.69 3.300% * 7.4232% (0.82 0.02 0.02) = 6.580% HD2 PRO 116 - HN VAL 125 17.57 +/- 4.09 2.127% * 7.6238% (0.84 0.02 0.02) = 4.356% HB2 SER 77 - HN SER 124 12.81 +/- 3.04 14.099% * 1.1289% (0.12 0.02 0.02) = 4.275% HB2 SER 85 - HN VAL 125 19.75 +/- 4.91 3.560% * 3.7441% (0.41 0.02 0.02) = 3.580% HB2 SER 77 - HN VAL 125 14.19 +/- 3.93 10.294% * 1.1868% (0.13 0.02 0.02) = 3.281% HD2 PRO 86 - HN SER 124 20.50 +/- 2.79 1.124% * 7.0612% (0.78 0.02 0.02) = 2.132% HB2 SER 85 - HN SER 124 20.32 +/- 3.08 1.198% * 3.5615% (0.39 0.02 0.02) = 1.146% HB3 SER 88 - HN VAL 125 24.88 +/- 5.49 0.546% * 3.4485% (0.38 0.02 0.02) = 0.505% HA GLU- 45 - HN VAL 125 26.51 +/- 3.66 0.178% * 6.1592% (0.68 0.02 0.02) = 0.295% HA GLU- 45 - HN SER 124 26.07 +/- 2.88 0.179% * 5.8588% (0.65 0.02 0.02) = 0.282% HB3 SER 88 - HN SER 124 25.68 +/- 3.38 0.263% * 3.2803% (0.36 0.02 0.02) = 0.232% HD3 PRO 35 - HN VAL 125 30.58 +/- 4.97 0.103% * 7.6919% (0.85 0.02 0.02) = 0.212% HD3 PRO 35 - HN SER 124 30.79 +/- 3.14 0.071% * 7.3168% (0.81 0.02 0.02) = 0.140% HB3 SER 27 - HN VAL 125 33.34 +/- 1.58 0.048% * 5.8784% (0.65 0.02 0.02) = 0.075% HB3 SER 27 - HN SER 124 33.68 +/- 1.86 0.041% * 5.5917% (0.62 0.02 0.02) = 0.061% 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): 16 chemical-shift based assignments, quality = 0.666, support = 1.0, residual support = 0.999: O HA CYS 123 - HN SER 124 2.27 +/- 0.02 98.982% * 80.2636% (0.67 1.00 1.00) = 99.979% kept HA MET 126 - HN VAL 125 5.42 +/- 0.41 0.595% * 1.6459% (0.68 0.02 0.02) = 0.012% HA CYS 123 - HN VAL 125 5.96 +/- 0.10 0.307% * 1.5194% (0.63 0.02 0.02) = 0.006% HA MET 126 - HN SER 124 8.42 +/- 0.36 0.040% * 1.7390% (0.72 0.02 0.02) = 0.001% HA SER 77 - HN SER 124 13.77 +/- 3.18 0.037% * 1.6053% (0.67 0.02 0.02) = 0.001% HA SER 77 - HN VAL 125 14.89 +/- 4.07 0.036% * 1.5194% (0.63 0.02 0.02) = 0.001% HB THR 79 - HN VAL 125 18.79 +/- 5.31 0.002% * 0.8507% (0.35 0.02 0.02) = 0.000% HB THR 79 - HN SER 124 18.46 +/- 3.10 0.001% * 0.8988% (0.37 0.02 0.02) = 0.000% HA GLN 102 - HN SER 124 22.21 +/- 2.32 0.000% * 1.3771% (0.57 0.02 0.02) = 0.000% HA ILE 100 - HN SER 124 21.30 +/- 1.46 0.000% * 1.3771% (0.57 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 125 21.55 +/- 1.23 0.000% * 1.3034% (0.54 0.02 0.02) = 0.000% HA GLN 102 - HN VAL 125 22.77 +/- 2.45 0.000% * 1.3034% (0.54 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 125 32.80 +/- 3.87 0.000% * 1.8599% (0.77 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 124 33.18 +/- 2.57 0.000% * 1.9650% (0.82 0.02 0.02) = 0.000% HA GLU- 50 - HN SER 124 31.99 +/- 2.57 0.000% * 0.3967% (0.16 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 125 32.23 +/- 3.00 0.000% * 0.3755% (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 = 0.919, support = 4.52, residual support = 24.5: * O HA ILE 19 - HN LYS+ 20 2.19 +/- 0.01 94.776% * 95.0289% (0.92 4.54 24.55) = 99.726% kept HA THR 96 - HN LYS+ 20 3.74 +/- 0.45 5.224% * 4.7323% (0.28 0.75 0.75) = 0.274% HA ASP- 115 - HN LYS+ 20 27.61 +/- 2.37 0.000% * 0.2388% (0.53 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 125 (0.00, 8.60, 125.48 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 5.5, residual support = 24.6: * QG2 ILE 19 - HN LYS+ 20 2.68 +/- 0.15 100.000% *100.0000% (0.49 5.50 24.55) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 126 (0.67, 8.60, 125.48 ppm): 7 chemical-shift based assignments, quality = 0.377, support = 2.58, residual support = 14.3: * HG12 ILE 19 - HN LYS+ 20 4.84 +/- 0.29 19.576% * 81.2691% (0.65 4.42 24.55) = 58.318% kept QG2 VAL 94 - HN LYS+ 20 3.88 +/- 0.50 67.943% * 16.6815% (0.61 0.97 8.41) = 41.545% QD1 ILE 19 - HN LYS+ 20 5.17 +/- 0.13 12.284% * 0.2991% (0.53 0.02 24.55) = 0.135% QG2 ILE 68 - HN LYS+ 20 11.25 +/- 0.43 0.117% * 0.3448% (0.61 0.02 0.02) = 0.001% QG2 ILE 48 - HN LYS+ 20 14.03 +/- 0.54 0.031% * 0.5536% (0.97 0.02 0.02) = 0.001% QG1 VAL 62 - HN LYS+ 20 15.34 +/- 1.49 0.022% * 0.5673% (1.00 0.02 0.02) = 0.000% QG2 ILE 101 - HN LYS+ 20 14.29 +/- 0.35 0.027% * 0.2846% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.31, residual support = 47.8: * O HB3 LYS+ 20 - HN LYS+ 20 3.13 +/- 0.19 99.527% * 97.4379% (0.73 4.31 47.76) = 99.997% kept HG3 ARG+ 22 - HN LYS+ 20 9.07 +/- 1.12 0.336% * 0.6013% (0.96 0.02 0.02) = 0.002% HB3 LEU 17 - HN LYS+ 20 9.95 +/- 0.14 0.102% * 0.5588% (0.90 0.02 0.02) = 0.001% QB ALA 11 - HN LYS+ 20 15.24 +/- 1.13 0.010% * 0.4280% (0.69 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 20 13.23 +/- 0.74 0.020% * 0.1387% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN LYS+ 20 18.21 +/- 1.54 0.003% * 0.6013% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN LYS+ 20 18.92 +/- 1.04 0.002% * 0.2339% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.83, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.249, support = 0.75, residual support = 0.75: HA THR 96 - HN LYS+ 20 3.74 +/- 0.45 99.782% * 89.7072% (0.25 0.75 0.75) = 99.991% kept HA LEU 23 - HN LYS+ 20 10.97 +/- 0.15 0.190% * 2.9610% (0.31 0.02 3.77) = 0.006% HB THR 39 - HN LYS+ 20 15.37 +/- 0.54 0.027% * 7.3317% (0.76 0.02 0.02) = 0.002% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 129 (1.02, 8.60, 125.48 ppm): 2 chemical-shift based assignments, quality = 0.525, support = 3.5, residual support = 47.7: * HG3 LYS+ 20 - HN LYS+ 20 4.30 +/- 0.57 97.670% * 99.1771% (0.53 3.50 47.76) = 99.980% kept QG1 VAL 99 - HN LYS+ 20 8.32 +/- 0.38 2.330% * 0.8229% (0.76 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.65, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.0984, support = 0.0128, residual support = 0.0128: HA ASN 89 - HN LYS+ 20 11.06 +/- 2.27 79.986% * 11.8852% (0.15 0.02 0.02) = 63.862% kept HA TYR 83 - HN LYS+ 20 14.90 +/- 1.02 18.482% * 23.7748% (0.31 0.02 0.02) = 29.518% HA LYS+ 120 - HN LYS+ 20 23.15 +/- 2.30 1.532% * 64.3400% (0.83 0.02 0.02) = 6.620% Reference assignment not found: HA LYS+ 20 - HN LYS+ 20 Distance limit 5.50 A violated in 20 structures by 5.56 A, eliminated. Peak unassigned. Peak 131 (7.94, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (4.52, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 133 (5.25, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 2.31, residual support = 5.61: * O HA PHE 21 - HN ARG+ 22 2.21 +/- 0.01 100.000% *100.0000% (0.41 2.31 5.61) = 100.000% kept Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 134 (1.20, 8.94, 125.29 ppm): 3 chemical-shift based assignments, quality = 0.434, support = 0.01, residual support = 0.01: HB2 LEU 67 - HN ARG+ 22 9.85 +/- 1.03 31.744% * 57.7833% (0.87 0.02 0.02) = 50.081% kept HG12 ILE 100 - HN ARG+ 22 8.60 +/- 0.79 64.997% * 27.3860% (0.41 0.02 0.02) = 48.599% HB2 LEU 74 - HN ARG+ 22 14.24 +/- 0.80 3.259% * 14.8307% (0.22 0.02 0.02) = 1.319% Distance limit 5.50 A violated in 20 structures by 4.35 A, eliminated. Peak unassigned. Peak 135 (0.94, 8.94, 125.29 ppm): 11 chemical-shift based assignments, quality = 0.341, support = 4.94, residual support = 21.4: * QG2 VAL 99 - HN ARG+ 22 2.39 +/- 0.26 99.200% * 90.9046% (0.34 4.94 21.39) = 99.993% kept QG2 ILE 29 - HN ARG+ 22 5.96 +/- 0.75 0.748% * 0.7839% (0.73 0.02 0.81) = 0.006% HG12 ILE 68 - HN ARG+ 22 10.36 +/- 1.08 0.020% * 0.8644% (0.80 0.02 0.02) = 0.000% QD1 LEU 17 - HN ARG+ 22 11.44 +/- 0.91 0.010% * 1.0700% (0.99 0.02 0.02) = 0.000% QG2 VAL 62 - HN ARG+ 22 13.57 +/- 0.97 0.005% * 0.9364% (0.87 0.02 0.02) = 0.000% QG2 VAL 80 - HN ARG+ 22 12.68 +/- 1.27 0.007% * 0.6548% (0.61 0.02 0.02) = 0.000% QG2 VAL 73 - HN ARG+ 22 13.01 +/- 1.32 0.005% * 0.8250% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN ARG+ 22 15.18 +/- 1.50 0.002% * 1.0418% (0.97 0.02 0.02) = 0.000% QG1 VAL 105 - HN ARG+ 22 16.81 +/- 1.98 0.001% * 1.0771% (1.00 0.02 0.02) = 0.000% QG2 VAL 105 - HN ARG+ 22 17.34 +/- 1.65 0.001% * 1.0581% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ARG+ 22 18.48 +/- 3.14 0.001% * 0.7839% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 136 (0.72, 8.94, 125.29 ppm): 7 chemical-shift based assignments, quality = 0.425, support = 0.0189, residual support = 0.0189: QG2 THR 96 - HN ARG+ 22 4.21 +/- 0.64 97.064% * 8.5467% (0.45 0.02 0.02) = 94.742% kept QD1 ILE 68 - HN ARG+ 22 9.40 +/- 0.68 1.196% * 17.5976% (0.92 0.02 0.02) = 2.404% QG2 ILE 101 - HN ARG+ 22 10.08 +/- 0.38 0.777% * 12.6923% (0.67 0.02 0.02) = 1.126% QG1 VAL 40 - HN ARG+ 22 11.28 +/- 1.10 0.468% * 18.0331% (0.95 0.02 0.02) = 0.964% HG3 LYS+ 66 - HN ARG+ 22 12.98 +/- 1.91 0.253% * 11.5625% (0.61 0.02 0.02) = 0.335% HG LEU 74 - HN ARG+ 22 13.93 +/- 1.14 0.108% * 17.5976% (0.92 0.02 0.02) = 0.216% QG2 ILE 48 - HN ARG+ 22 13.31 +/- 0.54 0.133% * 13.9702% (0.73 0.02 0.02) = 0.213% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 137 (5.14, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 2.68, residual support = 7.31: * O HA ARG+ 22 - HN ARG+ 22 2.87 +/- 0.01 100.000% *100.0000% (0.61 2.68 7.31) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 138 (8.29, 8.94, 125.29 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.24, residual support = 21.4: HN VAL 99 - HN ARG+ 22 4.01 +/- 0.47 98.823% * 92.7127% (0.22 3.24 21.39) = 99.968% kept HN ASP- 28 - HN ARG+ 22 9.01 +/- 0.57 1.094% * 2.5700% (1.00 0.02 0.02) = 0.031% HN ASN 89 - HN ARG+ 22 15.66 +/- 1.54 0.038% * 2.0579% (0.80 0.02 0.02) = 0.001% HN ALA 91 - HN ARG+ 22 16.04 +/- 0.38 0.030% * 1.8662% (0.73 0.02 0.02) = 0.001% HN GLN 16 - HN ARG+ 22 17.94 +/- 0.33 0.015% * 0.7932% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 139 (1.67, 8.94, 125.29 ppm): 9 chemical-shift based assignments, quality = 0.526, support = 1.98, residual support = 7.31: * O HB3 ARG+ 22 - HN ARG+ 22 2.42 +/- 0.28 98.640% * 88.6190% (0.53 1.99 7.31) = 99.974% kept HB3 MET 97 - HN ARG+ 22 5.21 +/- 0.37 1.292% * 1.6932% (1.00 0.02 0.02) = 0.025% HB ILE 100 - HN ARG+ 22 9.77 +/- 0.50 0.031% * 1.6820% (0.99 0.02 0.02) = 0.001% HG13 ILE 19 - HN ARG+ 22 9.77 +/- 0.39 0.029% * 0.6977% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ARG+ 22 13.13 +/- 0.94 0.005% * 1.6634% (0.98 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN ARG+ 22 14.39 +/- 1.32 0.003% * 1.5665% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ARG+ 22 18.79 +/- 1.75 0.001% * 0.8928% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ARG+ 22 20.83 +/- 0.91 0.000% * 1.5219% (0.90 0.02 0.02) = 0.000% HB3 MET 126 - HN ARG+ 22 29.56 +/- 2.54 0.000% * 1.6634% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.34, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.68, residual support = 7.31: * HG3 ARG+ 22 - HN ARG+ 22 3.95 +/- 0.66 94.391% * 97.5617% (0.45 2.68 7.31) = 99.977% kept HB3 LYS+ 20 - HN ARG+ 22 6.94 +/- 0.22 4.232% * 0.3209% (0.20 0.02 0.02) = 0.015% QG2 THR 46 - HN ARG+ 22 8.51 +/- 0.83 1.334% * 0.5532% (0.34 0.02 0.02) = 0.008% HB3 LEU 17 - HN ARG+ 22 15.79 +/- 0.23 0.030% * 0.5532% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ARG+ 22 21.64 +/- 1.32 0.005% * 0.7270% (0.45 0.02 0.02) = 0.000% QB ALA 11 - HN ARG+ 22 20.12 +/- 1.25 0.008% * 0.2840% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.76, residual support = 9.86: * O QB ALA 33 - HN ALA 33 2.08 +/- 0.07 99.143% * 97.9174% (0.69 3.76 9.86) = 99.993% kept HG3 LYS+ 32 - HN ALA 33 4.70 +/- 0.40 0.857% * 0.7571% (1.00 0.02 18.38) = 0.007% QG2 THR 61 - HN ALA 33 20.26 +/- 0.73 0.000% * 0.4602% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 33 27.48 +/- 1.10 0.000% * 0.7323% (0.96 0.02 0.02) = 0.000% HG3 PRO 59 - HN ALA 33 22.75 +/- 1.97 0.000% * 0.1329% (0.17 0.02 0.02) = 0.000% Distance limit 4.77 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 = 3.62, residual support = 18.4: * O HA LYS+ 32 - HN ALA 33 2.41 +/- 0.03 99.999% * 96.8847% (0.80 3.62 18.38) = 100.000% kept HA GLU- 50 - HN ALA 33 16.36 +/- 0.78 0.001% * 0.4326% (0.65 0.02 0.02) = 0.000% HA ILE 100 - HN ALA 33 22.56 +/- 0.66 0.000% * 0.6687% (1.00 0.02 0.02) = 0.000% HA GLN 102 - HN ALA 33 27.12 +/- 0.73 0.000% * 0.6687% (1.00 0.02 0.02) = 0.000% HA SER 77 - HN ALA 33 22.48 +/- 1.40 0.000% * 0.2064% (0.31 0.02 0.02) = 0.000% HA MET 126 - HN ALA 33 36.43 +/- 5.88 0.000% * 0.6326% (0.94 0.02 0.02) = 0.000% HA MET 118 - HN ALA 33 32.84 +/- 3.39 0.000% * 0.2998% (0.45 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 33 32.51 +/- 2.18 0.000% * 0.2064% (0.31 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.58, 8.19, 125.39 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 3.9, residual support = 18.4: * HB3 LYS+ 32 - HN ALA 33 3.63 +/- 0.14 86.596% * 96.2032% (0.73 3.90 18.38) = 99.964% kept HD3 LYS+ 32 - HN ALA 33 5.29 +/- 0.47 11.403% * 0.1695% (0.25 0.02 18.38) = 0.023% HB ILE 19 - HN ALA 33 7.89 +/- 0.28 0.857% * 0.6276% (0.92 0.02 0.02) = 0.006% HG LEU 17 - HN ALA 33 8.40 +/- 0.75 0.673% * 0.6097% (0.90 0.02 4.13) = 0.005% QB ALA 42 - HN ALA 33 10.50 +/- 0.72 0.174% * 0.3309% (0.49 0.02 0.02) = 0.001% HB3 LEU 90 - HN ALA 33 10.56 +/- 1.13 0.169% * 0.2795% (0.41 0.02 0.02) = 0.001% HG12 ILE 29 - HN ALA 33 12.36 +/- 0.96 0.067% * 0.3309% (0.49 0.02 0.02) = 0.000% HG13 ILE 29 - HN ALA 33 12.55 +/- 0.35 0.052% * 0.2098% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ALA 33 20.59 +/- 2.23 0.003% * 0.5196% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 33 23.60 +/- 2.10 0.001% * 0.5679% (0.83 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 33 19.70 +/- 0.71 0.003% * 0.1514% (0.22 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 144 (8.19, 8.19, 125.39 ppm): 1 diagonal assignment: * HN ALA 33 - HN ALA 33 (0.94) kept Peak 145 (4.92, 8.19, 125.39 ppm): 2 chemical-shift based assignments, quality = 0.0778, support = 0.0115, residual support = 0.0115: HA HIS+ 98 - HN ALA 33 18.66 +/- 0.38 77.365% * 28.4053% (0.14 0.02 0.02) = 57.557% kept HA ILE 101 - HN ALA 33 22.92 +/- 0.67 22.635% * 71.5947% (0.34 0.02 0.02) = 42.443% Reference assignment not found: HA ALA 33 - HN ALA 33 Distance limit 5.50 A violated in 20 structures by 13.16 A, eliminated. Peak unassigned. Peak 146 (1.28, 8.19, 125.39 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 3.2, residual support = 18.4: * HG2 LYS+ 32 - HN ALA 33 4.85 +/- 0.26 99.930% * 96.1724% (0.65 3.20 18.38) = 99.999% kept HG2 LYS+ 81 - HN ALA 33 19.10 +/- 1.91 0.036% * 0.8969% (0.96 0.02 0.02) = 0.000% HG13 ILE 101 - HN ALA 33 21.83 +/- 0.69 0.013% * 0.9212% (0.99 0.02 0.02) = 0.000% HB3 LEU 74 - HN ALA 33 23.52 +/- 0.89 0.008% * 0.7763% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN ALA 33 24.32 +/- 1.00 0.007% * 0.7442% (0.80 0.02 0.02) = 0.000% QB ALA 103 - HN ALA 33 24.47 +/- 0.86 0.007% * 0.4890% (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 = 2.23, residual support = 8.89: * HN PHE 34 - HN ALA 33 4.53 +/- 0.05 98.483% * 96.0583% (0.49 2.23 8.89) = 99.972% kept HN THR 95 - HN ALA 33 9.14 +/- 0.27 1.499% * 1.7640% (1.00 0.02 0.02) = 0.028% HN SER 69 - HN ALA 33 22.53 +/- 0.75 0.007% * 1.6320% (0.92 0.02 0.02) = 0.000% HN VAL 62 - HN ALA 33 20.79 +/- 0.88 0.011% * 0.5457% (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): 21 chemical-shift based assignments, quality = 0.82, support = 3.63, residual support = 16.0: * O HA LEU 90 - HN ALA 91 2.18 +/- 0.01 99.732% * 92.6423% (0.82 3.63 15.96) = 99.999% kept HA VAL 94 - HN ALA 91 6.13 +/- 0.37 0.216% * 0.5690% (0.91 0.02 0.02) = 0.001% HA ALA 11 - HN ALA 91 9.17 +/- 1.50 0.038% * 0.1756% (0.28 0.02 0.02) = 0.000% HA ASP- 36 - HN ALA 91 10.16 +/- 0.30 0.010% * 0.1941% (0.31 0.02 0.02) = 0.000% HA SER 85 - HN ALA 91 12.72 +/- 1.35 0.003% * 0.5677% (0.91 0.02 0.02) = 0.000% HA ARG+ 84 - HN ALA 91 15.59 +/- 1.39 0.001% * 0.5677% (0.91 0.02 0.02) = 0.000% HA VAL 65 - HN ALA 91 24.05 +/- 1.12 0.000% * 0.5577% (0.90 0.02 0.02) = 0.000% HA GLU- 75 - HN ALA 91 23.76 +/- 0.86 0.000% * 0.4132% (0.66 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 25.74 +/- 0.78 0.000% * 0.5677% (0.91 0.02 0.02) = 0.000% HD3 PRO 59 - HN ALA 91 26.66 +/- 1.30 0.000% * 0.5677% (0.91 0.02 0.02) = 0.000% HA VAL 122 - HN ALA 91 27.77 +/- 1.88 0.000% * 0.5382% (0.86 0.02 0.02) = 0.000% HB3 CYS 121 - HN ALA 91 27.48 +/- 1.01 0.000% * 0.4132% (0.66 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 91 27.69 +/- 0.88 0.000% * 0.4348% (0.70 0.02 0.02) = 0.000% HA CYS 121 - HN ALA 91 26.80 +/- 1.33 0.000% * 0.3221% (0.52 0.02 0.02) = 0.000% HA ASN 76 - HN ALA 91 25.51 +/- 1.00 0.000% * 0.2135% (0.34 0.02 0.02) = 0.000% HA GLU- 56 - HN ALA 91 29.59 +/- 1.77 0.000% * 0.2551% (0.41 0.02 0.02) = 0.000% HA ASN 119 - HN ALA 91 30.55 +/- 2.18 0.000% * 0.2339% (0.38 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 91 26.82 +/- 0.41 0.000% * 0.0996% (0.16 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 91 29.68 +/- 0.91 0.000% * 0.0878% (0.14 0.02 0.02) = 0.000% HA THR 106 - HN ALA 91 37.58 +/- 1.18 0.000% * 0.3451% (0.55 0.02 0.02) = 0.000% HA GLU- 107 - HN ALA 91 37.18 +/- 2.34 0.000% * 0.2339% (0.38 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 154 (1.37, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 0.749, residual support = 0.742: HB3 LEU 17 - HN ALA 91 4.13 +/- 0.05 96.573% * 85.0312% (0.82 0.75 0.74) = 99.898% kept QB ALA 11 - HN ALA 91 8.20 +/- 1.26 3.001% * 2.5252% (0.91 0.02 0.02) = 0.092% HB3 LYS+ 20 - HN ALA 91 11.22 +/- 0.42 0.249% * 2.5084% (0.91 0.02 0.02) = 0.008% QG2 THR 39 - HN ALA 91 16.16 +/- 0.42 0.027% * 1.8377% (0.66 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN ALA 91 13.04 +/- 0.64 0.104% * 0.4432% (0.16 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN ALA 91 17.93 +/- 1.92 0.020% * 2.0265% (0.73 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 91 17.95 +/- 1.35 0.017% * 2.0265% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 91 22.17 +/- 1.58 0.005% * 2.2697% (0.82 0.02 0.02) = 0.000% HG13 ILE 68 - HN ALA 91 22.06 +/- 0.81 0.004% * 1.3315% (0.48 0.02 0.02) = 0.000% Reference assignment not found: QB ALA 91 - HN ALA 91 Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 155 (1.55, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.844, support = 2.75, residual support = 16.0: * HB3 LEU 90 - HN ALA 91 3.67 +/- 0.20 96.596% * 95.6919% (0.84 2.75 15.96) = 99.987% kept HG LEU 17 - HN ALA 91 6.55 +/- 0.24 3.217% * 0.3384% (0.41 0.02 0.74) = 0.012% HB ILE 19 - HN ALA 91 10.98 +/- 0.24 0.143% * 0.3103% (0.38 0.02 0.02) = 0.000% QB ALA 42 - HN ALA 91 15.51 +/- 0.50 0.018% * 0.6548% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ALA 91 18.41 +/- 2.57 0.010% * 0.4578% (0.55 0.02 0.02) = 0.000% HG12 ILE 29 - HN ALA 91 18.34 +/- 0.77 0.007% * 0.6548% (0.79 0.02 0.02) = 0.000% HG13 ILE 29 - HN ALA 91 18.79 +/- 0.61 0.006% * 0.7399% (0.90 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 91 20.34 +/- 1.09 0.004% * 0.7549% (0.91 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 91 27.78 +/- 2.22 0.001% * 0.3972% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.164, support = 1.19, residual support = 8.4: * QD1 LEU 90 - HN ALA 91 4.49 +/- 0.85 37.951% * 54.3253% (0.31 2.27 15.96) = 52.637% kept QD2 LEU 90 - HN ALA 91 4.19 +/- 0.70 46.980% * 39.2932% (0.18 2.82 15.96) = 47.130% QD2 LEU 17 - HN ALA 91 5.65 +/- 0.60 9.909% * 0.3909% (0.25 0.02 0.74) = 0.099% QG1 VAL 13 - HN ALA 91 7.29 +/- 0.91 2.528% * 1.0744% (0.70 0.02 0.02) = 0.069% QG2 VAL 13 - HN ALA 91 8.29 +/- 1.23 1.063% * 1.3935% (0.91 0.02 0.02) = 0.038% QG1 VAL 94 - HN ALA 91 7.44 +/- 0.30 1.551% * 0.6843% (0.44 0.02 0.02) = 0.027% QD1 ILE 29 - HN ALA 91 16.10 +/- 0.74 0.015% * 1.0744% (0.70 0.02 0.02) = 0.000% QG2 ILE 100 - HN ALA 91 21.66 +/- 0.49 0.002% * 0.4339% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ALA 91 36.47 +/- 3.98 0.000% * 1.3299% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 157 (8.24, 8.24, 124.61 ppm): 1 diagonal assignment: * HN ALA 11 - HN ALA 11 (0.06) kept Peak 158 (2.06, 8.24, 124.61 ppm): 14 chemical-shift based assignments, quality = 0.0302, support = 0.0111, residual support = 0.0111: HB3 PRO 35 - HN ALA 11 12.05 +/- 1.54 81.141% * 2.7786% (0.05 0.02 0.02) = 55.260% kept HG3 PRO 86 - HN ALA 11 17.90 +/- 2.80 13.084% * 10.1231% (0.20 0.02 0.02) = 32.464% HB2 GLU- 45 - HN ALA 11 22.71 +/- 1.21 1.896% * 14.0341% (0.28 0.02 0.02) = 6.522% HB VAL 62 - HN ALA 11 28.23 +/- 1.55 0.533% * 11.3632% (0.22 0.02 0.02) = 1.484% HB3 GLU- 45 - HN ALA 11 23.93 +/- 1.23 1.405% * 2.7405% (0.05 0.02 0.02) = 0.944% HB3 GLU- 75 - HN ALA 11 31.09 +/- 0.97 0.295% * 12.4331% (0.24 0.02 0.02) = 0.898% HB ILE 101 - HN ALA 11 32.12 +/- 0.82 0.266% * 9.4913% (0.19 0.02 0.02) = 0.618% HG2 PRO 112 - HN ALA 11 32.59 +/- 1.00 0.225% * 11.0966% (0.22 0.02 0.02) = 0.612% HB3 LYS+ 120 - HN ALA 11 33.80 +/- 2.83 0.219% * 6.4333% (0.13 0.02 0.02) = 0.345% HG3 GLU- 64 - HN ALA 11 32.99 +/- 1.16 0.208% * 6.1420% (0.12 0.02 0.02) = 0.313% HB3 LYS+ 110 - HN ALA 11 37.25 +/- 2.56 0.120% * 6.4333% (0.13 0.02 0.02) = 0.190% HA1 GLY 58 - HN ALA 11 31.69 +/- 1.16 0.278% * 2.3985% (0.05 0.02 0.02) = 0.164% HB3 GLU- 54 - HN ALA 11 33.80 +/- 1.10 0.194% * 2.4145% (0.05 0.02 0.02) = 0.115% HD3 LYS+ 110 - HN ALA 11 37.19 +/- 2.71 0.136% * 2.1178% (0.04 0.02 0.02) = 0.071% Reference assignment not found: HB3 GLU- 10 - HN ALA 11 Distance limit 5.50 A violated in 20 structures by 6.55 A, eliminated. Peak unassigned. Peak 161 (4.79, 8.97, 124.78 ppm): 9 chemical-shift based assignments, quality = 0.273, support = 3.17, residual support = 2.9: HA ASN 15 - HN LEU 17 4.70 +/- 0.10 91.197% * 93.6022% (0.27 3.17 2.90) = 99.851% kept HA ASN 15 - HN ILE 19 7.08 +/- 0.08 7.811% * 1.5364% (0.71 0.02 0.02) = 0.140% HA ASN 15 - HN THR 96 11.83 +/- 0.22 0.361% * 0.6941% (0.32 0.02 0.02) = 0.003% HA LEU 23 - HN THR 96 12.29 +/- 0.35 0.292% * 0.7305% (0.34 0.02 0.02) = 0.002% HA LEU 23 - HN ILE 19 14.56 +/- 0.20 0.104% * 1.6169% (0.75 0.02 0.02) = 0.002% HB THR 39 - HN ILE 19 13.70 +/- 0.35 0.151% * 0.6530% (0.30 0.02 0.02) = 0.001% HB THR 39 - HN LEU 17 16.69 +/- 0.43 0.047% * 0.2508% (0.12 0.02 0.02) = 0.000% HB THR 39 - HN THR 96 18.40 +/- 0.65 0.026% * 0.2950% (0.14 0.02 0.02) = 0.000% HA LEU 23 - HN LEU 17 21.20 +/- 0.14 0.011% * 0.6211% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 162 (1.57, 8.97, 124.78 ppm): 30 chemical-shift based assignments, quality = 0.97, support = 4.63, residual support = 88.2: O HB ILE 19 - HN ILE 19 2.59 +/- 0.06 86.817% * 89.0184% (0.97 4.63 88.31) = 99.881% kept HB3 LYS+ 32 - HN ILE 19 5.24 +/- 0.15 1.282% * 5.9756% (0.40 0.75 1.83) = 0.099% HB3 LEU 90 - HN LEU 17 4.57 +/- 1.17 7.314% * 0.1081% (0.27 0.02 0.02) = 0.010% HG LEU 17 - HN LEU 17 4.48 +/- 0.36 3.871% * 0.1485% (0.38 0.02 128.87) = 0.007% HG LEU 17 - HN ILE 19 6.76 +/- 0.60 0.340% * 0.3867% (0.98 0.02 0.15) = 0.002% QB ALA 42 - HN ILE 19 9.25 +/- 0.58 0.046% * 0.3104% (0.78 0.02 0.02) = 0.000% HG12 ILE 29 - HN ILE 19 9.61 +/- 0.72 0.039% * 0.3104% (0.78 0.02 0.02) = 0.000% * HB ILE 19 - HN THR 96 8.57 +/- 0.26 0.068% * 0.1736% (0.44 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 17 8.95 +/- 0.17 0.052% * 0.1476% (0.37 0.02 0.15) = 0.000% HG13 ILE 29 - HN ILE 19 10.17 +/- 0.70 0.027% * 0.2351% (0.59 0.02 0.02) = 0.000% HB3 LEU 90 - HN ILE 19 10.58 +/- 0.96 0.021% * 0.2815% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LEU 17 8.93 +/- 0.39 0.056% * 0.0612% (0.15 0.02 0.02) = 0.000% HG LEU 17 - HN THR 96 10.55 +/- 0.27 0.019% * 0.1747% (0.44 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 96 12.24 +/- 1.05 0.009% * 0.1271% (0.32 0.02 0.02) = 0.000% QB ALA 42 - HN LEU 17 12.50 +/- 0.50 0.007% * 0.1192% (0.30 0.02 0.02) = 0.000% HG12 ILE 29 - HN THR 96 13.33 +/- 0.77 0.005% * 0.1402% (0.35 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 96 12.74 +/- 1.17 0.008% * 0.0852% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ILE 19 17.83 +/- 1.97 0.001% * 0.3799% (0.96 0.02 0.02) = 0.000% HG13 ILE 29 - HN THR 96 13.94 +/- 0.74 0.004% * 0.1062% (0.27 0.02 0.02) = 0.000% QB ALA 42 - HN THR 96 14.66 +/- 0.60 0.003% * 0.1402% (0.35 0.02 0.02) = 0.000% QG2 THR 24 - HN ILE 19 15.68 +/- 0.73 0.002% * 0.1887% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 96 13.39 +/- 0.27 0.005% * 0.0720% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ILE 19 19.41 +/- 2.07 0.001% * 0.3867% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LEU 17 17.65 +/- 2.57 0.001% * 0.1459% (0.37 0.02 0.02) = 0.000% HG12 ILE 29 - HN LEU 17 16.40 +/- 0.77 0.001% * 0.1192% (0.30 0.02 0.02) = 0.000% HG13 ILE 29 - HN LEU 17 16.81 +/- 0.62 0.001% * 0.0903% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN THR 96 19.21 +/- 1.65 0.001% * 0.1716% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 96 20.71 +/- 1.94 0.000% * 0.1747% (0.44 0.02 0.02) = 0.000% QG2 THR 24 - HN LEU 17 20.97 +/- 0.91 0.000% * 0.0725% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LEU 17 26.30 +/- 2.14 0.000% * 0.1485% (0.38 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 163 (4.88, 8.97, 124.78 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 4.52, residual support = 79.9: O HA ILE 19 - HN ILE 19 2.94 +/- 0.00 45.902% * 90.8867% (0.90 4.99 88.31) = 90.482% kept O HA THR 96 - HN THR 96 2.87 +/- 0.03 53.003% * 8.2765% (0.12 3.34 26.10) = 9.514% HA ILE 19 - HN THR 96 5.71 +/- 0.24 0.885% * 0.1644% (0.41 0.02 0.02) = 0.003% HA THR 96 - HN ILE 19 7.90 +/- 0.35 0.127% * 0.1096% (0.27 0.02 0.02) = 0.000% HA ILE 19 - HN LEU 17 8.53 +/- 0.07 0.076% * 0.1398% (0.35 0.02 0.15) = 0.000% HA THR 96 - HN LEU 17 12.81 +/- 0.13 0.007% * 0.0421% (0.10 0.02 0.02) = 0.000% HA ASP- 115 - HN ILE 19 29.34 +/- 2.57 0.000% * 0.2074% (0.52 0.02 0.02) = 0.000% HA ASP- 115 - HN THR 96 28.47 +/- 2.16 0.000% * 0.0937% (0.23 0.02 0.02) = 0.000% HA ASP- 115 - HN LEU 17 34.48 +/- 2.44 0.000% * 0.0797% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 164 (8.97, 8.97, 124.78 ppm): 3 diagonal assignments: * HN ILE 19 - HN ILE 19 (0.98) kept HN LEU 17 - HN LEU 17 (0.23) HN THR 96 - HN THR 96 (0.08) Peak 165 (0.89, 8.97, 124.78 ppm): 27 chemical-shift based assignments, quality = 0.381, support = 0.679, residual support = 1.34: QG2 VAL 87 - HN THR 96 4.32 +/- 1.10 61.054% * 55.2951% (0.38 0.69 1.35) = 99.101% kept QD1 LEU 90 - HN LEU 17 5.16 +/- 1.24 30.344% * 0.3130% (0.07 0.02 0.02) = 0.279% QG2 VAL 40 - HN ILE 19 8.35 +/- 0.89 1.827% * 3.5715% (0.85 0.02 0.02) = 0.192% QG2 VAL 87 - HN ILE 19 9.00 +/- 1.24 1.106% * 3.5715% (0.85 0.02 0.02) = 0.116% QG1 VAL 80 - HN ILE 19 8.96 +/- 1.20 0.945% * 4.1082% (0.98 0.02 0.02) = 0.114% QG2 VAL 87 - HN LEU 17 9.53 +/- 1.66 1.406% * 1.3718% (0.33 0.02 0.02) = 0.057% QG1 VAL 47 - HN ILE 19 10.88 +/- 0.80 0.262% * 3.2969% (0.78 0.02 0.02) = 0.025% QG2 VAL 40 - HN THR 96 10.27 +/- 0.88 0.510% * 1.6135% (0.38 0.02 0.02) = 0.024% QG1 VAL 80 - HN LEU 17 10.31 +/- 1.19 0.468% * 1.5779% (0.38 0.02 0.02) = 0.022% QG1 VAL 80 - HN THR 96 10.97 +/- 1.35 0.276% * 1.8559% (0.44 0.02 0.02) = 0.015% QD1 LEU 90 - HN ILE 19 10.12 +/- 1.18 0.525% * 0.8148% (0.19 0.02 0.02) = 0.013% QD1 LEU 67 - HN ILE 19 12.72 +/- 0.64 0.128% * 2.9898% (0.71 0.02 0.02) = 0.011% QD1 LEU 67 - HN THR 96 11.28 +/- 0.87 0.273% * 1.3507% (0.32 0.02 0.02) = 0.011% QG1 VAL 47 - HN THR 96 12.16 +/- 0.81 0.138% * 1.4894% (0.35 0.02 0.02) = 0.006% QG2 VAL 40 - HN LEU 17 12.50 +/- 0.79 0.139% * 1.3718% (0.33 0.02 0.02) = 0.006% QD1 LEU 90 - HN THR 96 11.37 +/- 1.41 0.434% * 0.3681% (0.09 0.02 0.02) = 0.005% QD1 LEU 67 - HN LEU 17 16.63 +/- 0.73 0.025% * 1.1484% (0.27 0.02 0.02) = 0.001% QG2 ILE 100 - HN THR 96 14.18 +/- 0.37 0.063% * 0.4141% (0.10 0.02 0.02) = 0.001% QG2 VAL 125 - HN THR 96 19.49 +/- 3.41 0.017% * 1.4894% (0.35 0.02 0.02) = 0.001% QG1 VAL 47 - HN LEU 17 16.80 +/- 0.80 0.020% * 1.2663% (0.30 0.02 0.02) = 0.001% QG2 ILE 100 - HN ILE 19 16.42 +/- 0.35 0.024% * 0.9167% (0.22 0.02 0.02) = 0.001% QG2 VAL 125 - HN ILE 19 22.54 +/- 3.20 0.006% * 3.2969% (0.78 0.02 0.02) = 0.001% QG2 VAL 125 - HN LEU 17 25.46 +/- 4.15 0.003% * 1.2663% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 19 31.08 +/- 3.74 0.001% * 2.6635% (0.63 0.02 0.02) = 0.000% QG2 ILE 100 - HN LEU 17 21.90 +/- 0.34 0.004% * 0.3521% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN THR 96 30.73 +/- 3.00 0.001% * 1.2033% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LEU 17 35.49 +/- 3.85 0.000% * 1.0231% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 166 (1.12, 8.97, 124.78 ppm): 15 chemical-shift based assignments, quality = 0.0743, support = 2.21, residual support = 4.12: QB ALA 33 - HN LEU 17 3.11 +/- 0.28 95.451% * 59.4215% (0.07 2.21 4.13) = 99.778% kept HG3 LYS+ 32 - HN ILE 19 6.37 +/- 0.57 1.792% * 4.8528% (0.67 0.02 1.83) = 0.153% QB ALA 33 - HN ILE 19 5.79 +/- 0.25 2.578% * 1.3981% (0.19 0.02 0.02) = 0.063% HG3 LYS+ 32 - HN LEU 17 10.26 +/- 0.42 0.082% * 1.8640% (0.26 0.02 0.02) = 0.003% QG2 THR 79 - HN ILE 19 13.95 +/- 0.94 0.014% * 3.4388% (0.48 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN THR 96 13.69 +/- 0.60 0.015% * 2.1923% (0.30 0.02 0.02) = 0.001% QB ALA 33 - HN THR 96 11.29 +/- 0.38 0.045% * 0.6316% (0.09 0.02 0.02) = 0.000% QG2 THR 61 - HN ILE 19 17.54 +/- 0.78 0.003% * 7.0491% (0.98 0.02 0.02) = 0.000% QG2 THR 79 - HN THR 96 15.57 +/- 1.03 0.007% * 1.5535% (0.22 0.02 0.02) = 0.000% QG2 THR 79 - HN LEU 17 15.30 +/- 1.16 0.008% * 1.3208% (0.18 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 96 20.10 +/- 0.88 0.001% * 3.1845% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ILE 19 22.06 +/- 1.21 0.001% * 5.6570% (0.78 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN THR 96 19.80 +/- 1.44 0.002% * 2.5556% (0.35 0.02 0.02) = 0.000% QG2 THR 61 - HN LEU 17 22.92 +/- 0.79 0.001% * 2.7075% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LEU 17 28.31 +/- 1.28 0.000% * 2.1728% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.67, 8.97, 124.78 ppm): 21 chemical-shift based assignments, quality = 0.367, support = 4.77, residual support = 88.1: QD1 ILE 19 - HN ILE 19 3.01 +/- 0.44 70.473% * 92.6662% (0.37 4.78 88.31) = 99.807% kept HG12 ILE 19 - HN ILE 19 4.14 +/- 0.61 17.794% * 0.5031% (0.48 0.02 88.31) = 0.137% QG2 VAL 94 - HN ILE 19 4.91 +/- 0.52 4.963% * 0.4634% (0.44 0.02 0.02) = 0.035% QG2 VAL 94 - HN THR 96 4.91 +/- 0.87 4.822% * 0.2093% (0.20 0.02 0.02) = 0.015% QD1 ILE 19 - HN LEU 17 6.29 +/- 0.49 0.789% * 0.1490% (0.14 0.02 0.15) = 0.002% HG12 ILE 19 - HN THR 96 7.48 +/- 0.54 0.362% * 0.2273% (0.22 0.02 0.02) = 0.001% QG2 VAL 94 - HN LEU 17 7.73 +/- 0.80 0.332% * 0.1780% (0.17 0.02 0.17) = 0.001% QD1 ILE 19 - HN THR 96 7.71 +/- 0.26 0.239% * 0.1752% (0.17 0.02 0.02) = 0.001% HG12 ILE 19 - HN LEU 17 8.62 +/- 0.83 0.149% * 0.1932% (0.18 0.02 0.15) = 0.000% QG2 ILE 68 - HN THR 96 10.04 +/- 0.46 0.049% * 0.2093% (0.20 0.02 0.02) = 0.000% QG2 ILE 48 - HN ILE 19 13.93 +/- 0.57 0.007% * 0.9858% (0.93 0.02 0.02) = 0.000% QG1 VAL 62 - HN ILE 19 15.01 +/- 1.39 0.005% * 0.9777% (0.93 0.02 0.02) = 0.000% QG2 ILE 68 - HN ILE 19 14.29 +/- 0.44 0.006% * 0.4634% (0.44 0.02 0.02) = 0.000% QG2 ILE 101 - HN ILE 19 16.52 +/- 0.31 0.002% * 0.4249% (0.40 0.02 0.02) = 0.000% QG2 ILE 48 - HN THR 96 17.62 +/- 0.63 0.002% * 0.4453% (0.42 0.02 0.02) = 0.000% QG1 VAL 62 - HN THR 96 18.41 +/- 1.65 0.001% * 0.4417% (0.42 0.02 0.02) = 0.000% QG2 ILE 101 - HN THR 96 16.19 +/- 0.36 0.003% * 0.1920% (0.18 0.02 0.02) = 0.000% QG2 ILE 48 - HN LEU 17 19.22 +/- 0.60 0.001% * 0.3786% (0.36 0.02 0.02) = 0.000% QG1 VAL 62 - HN LEU 17 19.50 +/- 1.49 0.001% * 0.3755% (0.36 0.02 0.02) = 0.000% QG2 ILE 68 - HN LEU 17 18.50 +/- 0.42 0.001% * 0.1780% (0.17 0.02 0.02) = 0.000% QG2 ILE 101 - HN LEU 17 22.47 +/- 0.32 0.000% * 0.1632% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.02, 8.97, 124.78 ppm): 48 chemical-shift based assignments, quality = 0.901, support = 2.63, residual support = 4.58: HB2 GLU- 18 - HN ILE 19 3.36 +/- 0.13 54.884% * 86.0312% (0.90 2.64 4.60) = 99.562% kept HB3 PRO 31 - HN ILE 19 3.83 +/- 0.40 27.663% * 0.6510% (0.90 0.02 0.02) = 0.380% HG2 PRO 86 - HN THR 96 6.98 +/- 3.13 5.163% * 0.2435% (0.34 0.02 0.02) = 0.027% HG3 PRO 86 - HN THR 96 6.69 +/- 3.03 9.107% * 0.0709% (0.10 0.02 0.02) = 0.014% HB2 GLU- 18 - HN LEU 17 6.03 +/- 0.14 1.663% * 0.2500% (0.35 0.02 53.21) = 0.009% HB2 GLU- 18 - HN THR 96 7.77 +/- 0.16 0.360% * 0.2941% (0.41 0.02 0.02) = 0.002% HB3 PRO 31 - HN THR 96 7.97 +/- 0.33 0.327% * 0.2941% (0.41 0.02 0.02) = 0.002% HB2 HIS+ 14 - HN LEU 17 7.97 +/- 0.43 0.324% * 0.2263% (0.31 0.02 0.02) = 0.002% HB3 GLU- 10 - HN LEU 17 9.09 +/- 1.06 0.185% * 0.2350% (0.33 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN ILE 19 10.61 +/- 0.64 0.060% * 0.5890% (0.82 0.02 0.02) = 0.001% HB3 PRO 31 - HN LEU 17 9.59 +/- 0.37 0.104% * 0.2500% (0.35 0.02 0.02) = 0.001% HG2 PRO 86 - HN ILE 19 12.06 +/- 1.76 0.036% * 0.5389% (0.75 0.02 0.02) = 0.000% HB3 GLU- 45 - HN ILE 19 12.50 +/- 0.63 0.022% * 0.5121% (0.71 0.02 0.02) = 0.000% HG3 PRO 86 - HN ILE 19 11.99 +/- 1.79 0.037% * 0.1570% (0.22 0.02 0.02) = 0.000% HB3 GLU- 10 - HN ILE 19 15.83 +/- 1.09 0.006% * 0.6117% (0.85 0.02 0.02) = 0.000% HG2 PRO 86 - HN LEU 17 14.03 +/- 2.08 0.016% * 0.2070% (0.29 0.02 0.02) = 0.000% HG3 PRO 86 - HN LEU 17 13.79 +/- 2.02 0.017% * 0.0603% (0.08 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN THR 96 16.83 +/- 0.38 0.003% * 0.2661% (0.37 0.02 0.02) = 0.000% HB3 GLU- 10 - HN THR 96 17.96 +/- 1.42 0.003% * 0.2764% (0.38 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ILE 19 20.68 +/- 1.02 0.001% * 0.5389% (0.75 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LEU 17 18.15 +/- 0.73 0.002% * 0.1967% (0.27 0.02 0.02) = 0.000% HB3 GLU- 45 - HN THR 96 18.65 +/- 0.63 0.002% * 0.2313% (0.32 0.02 0.02) = 0.000% HG3 PRO 112 - HN ILE 19 22.29 +/- 0.97 0.001% * 0.6325% (0.88 0.02 0.02) = 0.000% HG3 PRO 112 - HN THR 96 20.03 +/- 1.14 0.001% * 0.2857% (0.40 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ILE 19 20.14 +/- 0.71 0.001% * 0.2744% (0.38 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 96 19.33 +/- 0.99 0.002% * 0.1874% (0.26 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 19 22.07 +/- 0.77 0.001% * 0.4148% (0.58 0.02 0.02) = 0.000% HB3 GLU- 75 - HN THR 96 18.30 +/- 0.74 0.002% * 0.1240% (0.17 0.02 0.02) = 0.000% HB3 GLU- 54 - HN THR 96 22.38 +/- 1.19 0.001% * 0.2435% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN THR 96 21.87 +/- 2.81 0.001% * 0.1310% (0.18 0.02 0.02) = 0.000% HG2 PRO 116 - HN ILE 19 30.10 +/- 3.94 0.000% * 0.7052% (0.98 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ILE 19 20.59 +/- 1.03 0.001% * 0.1041% (0.14 0.02 0.02) = 0.000% HB3 MET 118 - HN ILE 19 29.50 +/- 2.96 0.000% * 0.5890% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN ILE 19 25.78 +/- 2.46 0.000% * 0.2899% (0.40 0.02 0.02) = 0.000% HB3 GLU- 107 - HN ILE 19 30.00 +/- 2.52 0.000% * 0.7037% (0.98 0.02 0.02) = 0.000% HB3 GLU- 107 - HN THR 96 27.54 +/- 3.17 0.000% * 0.3179% (0.44 0.02 0.02) = 0.000% HG2 PRO 116 - HN THR 96 29.89 +/- 3.47 0.000% * 0.3186% (0.44 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 96 28.60 +/- 2.52 0.000% * 0.2661% (0.37 0.02 0.02) = 0.000% HG3 PRO 112 - HN LEU 17 27.49 +/- 0.97 0.000% * 0.2429% (0.34 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LEU 17 27.78 +/- 1.02 0.000% * 0.2070% (0.29 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 17 27.11 +/- 0.85 0.000% * 0.1593% (0.22 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LEU 17 25.44 +/- 0.78 0.000% * 0.1054% (0.15 0.02 0.02) = 0.000% HG3 GLU- 64 - HN THR 96 22.51 +/- 1.20 0.001% * 0.0470% (0.07 0.02 0.02) = 0.000% HB3 MET 118 - HN LEU 17 33.52 +/- 3.33 0.000% * 0.2263% (0.31 0.02 0.02) = 0.000% HG2 PRO 116 - HN LEU 17 35.18 +/- 3.95 0.000% * 0.2709% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN LEU 17 31.62 +/- 2.46 0.000% * 0.1114% (0.15 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LEU 17 36.60 +/- 2.54 0.000% * 0.2703% (0.38 0.02 0.02) = 0.000% HG3 GLU- 64 - HN LEU 17 26.90 +/- 0.98 0.000% * 0.0400% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 169 (7.20, 7.21, 124.79 ppm): 1 diagonal assignment: * HN TRP 51 - HN TRP 51 (0.92) kept Peak 170 (3.69, 7.21, 124.79 ppm): 4 chemical-shift based assignments, quality = 0.683, support = 4.06, residual support = 86.3: O HB2 TRP 51 - HN TRP 51 3.63 +/- 0.07 87.052% * 98.6234% (0.68 4.06 86.42) = 99.894% kept * HD2 PRO 52 - HN TRP 51 4.99 +/- 0.06 12.944% * 0.7068% (1.00 0.02 0.02) = 0.106% HB3 SER 69 - HN TRP 51 20.84 +/- 0.87 0.003% * 0.2411% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN TRP 51 23.20 +/- 0.53 0.001% * 0.4287% (0.60 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 171 (3.02, 7.21, 124.79 ppm): 2 chemical-shift based assignments, quality = 0.435, support = 0.0199, residual support = 3.49: HA1 GLY 58 - HN TRP 51 6.25 +/- 1.06 99.848% * 30.6589% (0.44 0.02 3.50) = 99.657% kept HB3 HIS+ 14 - HN TRP 51 19.96 +/- 0.49 0.152% * 69.3411% (0.99 0.02 0.02) = 0.343% Reference assignment not found: HB2 TRP 51 - HN TRP 51 Distance limit 5.11 A violated in 20 structures by 1.14 A, eliminated. Peak unassigned. Peak 172 (8.33, 7.21, 124.79 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 4.14, residual support = 11.5: * T HN GLU- 50 - HN TRP 51 2.77 +/- 0.30 99.986% * 98.4543% (0.96 4.14 11.50) = 100.000% kept HN VAL 99 - HN TRP 51 13.39 +/- 0.38 0.009% * 0.2025% (0.41 0.02 0.02) = 0.000% HN ALA 103 - HN TRP 51 15.64 +/- 0.57 0.003% * 0.2025% (0.41 0.02 0.02) = 0.000% HN ASN 76 - HN TRP 51 19.73 +/- 1.01 0.001% * 0.3764% (0.76 0.02 0.02) = 0.000% HN GLY 114 - HN TRP 51 23.74 +/- 2.36 0.000% * 0.4272% (0.86 0.02 0.02) = 0.000% HN GLU- 109 - HN TRP 51 23.47 +/- 1.51 0.000% * 0.2397% (0.48 0.02 0.02) = 0.000% HN LYS+ 108 - HN TRP 51 23.68 +/- 1.46 0.000% * 0.0975% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 173 (4.38, 7.21, 124.79 ppm): 14 chemical-shift based assignments, quality = 0.76, support = 4.06, residual support = 86.4: * O HA TRP 51 - HN TRP 51 2.91 +/- 0.03 97.934% * 94.9590% (0.76 4.06 86.42) = 99.991% kept HA ASN 57 - HN TRP 51 7.32 +/- 1.77 1.903% * 0.4202% (0.68 0.02 0.02) = 0.009% HA LYS+ 60 - HN TRP 51 10.58 +/- 0.40 0.044% * 0.4899% (0.80 0.02 0.02) = 0.000% HB THR 61 - HN TRP 51 10.05 +/- 0.65 0.064% * 0.3219% (0.52 0.02 0.02) = 0.000% HA2 GLY 26 - HN TRP 51 11.15 +/- 1.29 0.039% * 0.2515% (0.41 0.02 0.02) = 0.000% HA SER 27 - HN TRP 51 13.51 +/- 0.82 0.011% * 0.5648% (0.92 0.02 0.02) = 0.000% HA THR 95 - HN TRP 51 18.25 +/- 0.33 0.002% * 0.3958% (0.64 0.02 0.02) = 0.000% HA PRO 104 - HN TRP 51 18.26 +/- 1.03 0.002% * 0.3219% (0.52 0.02 0.02) = 0.000% HA ALA 37 - HN TRP 51 20.71 +/- 0.77 0.001% * 0.5487% (0.89 0.02 0.02) = 0.000% HA SER 88 - HN TRP 51 23.87 +/- 1.48 0.000% * 0.5997% (0.98 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 51 25.63 +/- 0.29 0.000% * 0.6118% (1.00 0.02 0.02) = 0.000% HA PRO 112 - HN TRP 51 23.69 +/- 0.97 0.000% * 0.2087% (0.34 0.02 0.02) = 0.000% HA PRO 116 - HN TRP 51 25.10 +/- 3.84 0.000% * 0.1701% (0.28 0.02 0.02) = 0.000% HA PRO 86 - HN TRP 51 23.07 +/- 1.62 0.000% * 0.1362% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.372, support = 3.44, residual support = 11.5: * HG3 GLU- 50 - HN TRP 51 5.12 +/- 0.09 72.033% * 94.9176% (0.37 3.45 11.50) = 99.636% kept HA1 GLY 58 - HN TRP 51 6.25 +/- 1.06 27.902% * 0.8926% (0.61 0.02 3.50) = 0.363% HB3 PRO 35 - HN TRP 51 20.55 +/- 0.69 0.018% * 1.4238% (0.97 0.02 0.02) = 0.000% HB2 TYR 83 - HN TRP 51 20.08 +/- 0.38 0.020% * 1.1726% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN TRP 51 21.29 +/- 0.97 0.015% * 1.2283% (0.83 0.02 0.02) = 0.000% HB3 PRO 86 - HN TRP 51 22.16 +/- 1.68 0.013% * 0.3651% (0.25 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 = 4.06, residual support = 86.4: * HE3 TRP 51 - HN TRP 51 5.31 +/- 0.33 100.000% *100.0000% (0.37 4.06 86.42) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 176 (3.40, 7.21, 124.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 TRP 51 - HN TRP 51 Peak unassigned. Peak 178 (4.94, 9.47, 124.72 ppm): 4 chemical-shift based assignments, quality = 0.596, support = 2.11, residual support = 17.9: * O HA HIS+ 98 - HN HIS+ 98 2.86 +/- 0.03 24.237% * 85.6978% (0.89 3.14 26.56) = 67.254% kept O HA MET 97 - HN HIS+ 98 2.36 +/- 0.14 75.757% * 13.3490% (0.22 1.97 4.41) = 32.746% HA ILE 101 - HN HIS+ 98 11.75 +/- 0.18 0.005% * 0.6081% (0.99 0.02 0.02) = 0.000% HA ALA 33 - HN HIS+ 98 16.15 +/- 0.38 0.001% * 0.3451% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 179 (2.91, 9.47, 124.72 ppm): 6 chemical-shift based assignments, quality = 0.919, support = 2.97, residual support = 26.6: * O HB2 HIS+ 98 - HN HIS+ 98 2.53 +/- 0.58 99.978% * 97.3317% (0.92 2.97 26.56) = 100.000% kept HE3 LYS+ 60 - HN HIS+ 98 13.87 +/- 2.54 0.011% * 0.3458% (0.48 0.02 0.02) = 0.000% HB2 CYS 121 - HN HIS+ 98 14.83 +/- 0.82 0.006% * 0.4309% (0.60 0.02 0.02) = 0.000% HA1 GLY 58 - HN HIS+ 98 16.47 +/- 0.65 0.003% * 0.4773% (0.67 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN HIS+ 98 19.77 +/- 1.15 0.001% * 0.7104% (1.00 0.02 0.02) = 0.000% HB3 ASN 57 - HN HIS+ 98 20.41 +/- 0.90 0.001% * 0.7041% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.273, support = 2.67, residual support = 22.0: HB ILE 68 - HN HIS+ 98 4.16 +/- 0.43 48.352% * 60.8949% (0.41 4.00 33.03) = 66.654% kept * HB3 MET 97 - HN HIS+ 98 4.27 +/- 0.24 41.031% * 35.7384% (0.34 2.83 4.41) = 33.195% HB3 ARG+ 22 - HN HIS+ 98 5.94 +/- 0.90 8.475% * 0.7147% (0.96 0.02 0.02) = 0.137% HB ILE 100 - HN HIS+ 98 8.61 +/- 0.38 0.624% * 0.3320% (0.45 0.02 1.00) = 0.005% HG LEU 23 - HN HIS+ 98 10.09 +/- 0.57 0.251% * 0.3897% (0.52 0.02 0.02) = 0.002% HB3 LYS+ 66 - HN HIS+ 98 9.99 +/- 0.56 0.259% * 0.3605% (0.48 0.02 0.02) = 0.002% HG3 ARG+ 84 - HN HIS+ 98 9.18 +/- 1.12 0.595% * 0.1466% (0.20 0.02 0.02) = 0.002% HG LEU 43 - HN HIS+ 98 10.82 +/- 0.88 0.188% * 0.3045% (0.41 0.02 0.02) = 0.001% HG12 ILE 101 - HN HIS+ 98 11.03 +/- 0.75 0.147% * 0.3320% (0.45 0.02 0.02) = 0.001% HB VAL 122 - HN HIS+ 98 13.47 +/- 1.58 0.054% * 0.3045% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN HIS+ 98 16.54 +/- 0.86 0.013% * 0.1466% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN HIS+ 98 17.39 +/- 0.81 0.010% * 0.1297% (0.17 0.02 0.02) = 0.000% HB3 MET 126 - HN HIS+ 98 24.78 +/- 2.90 0.002% * 0.2059% (0.28 0.02 0.02) = 0.000% Reference assignment eliminated. 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 = 1.43, residual support = 33.0: T HN ILE 68 - HN HIS+ 98 3.84 +/- 0.47 99.990% * 98.9387% (0.94 1.43 33.03) = 100.000% kept HN ASP- 36 - HN HIS+ 98 18.44 +/- 0.61 0.010% * 1.0613% (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): 7 chemical-shift based assignments, quality = 0.644, support = 2.97, residual support = 26.6: * O HB3 HIS+ 98 - HN HIS+ 98 3.16 +/- 0.52 99.916% * 95.9615% (0.64 2.97 26.56) = 99.999% kept HE3 LYS+ 72 - HN HIS+ 98 12.58 +/- 1.13 0.044% * 0.9905% (0.99 0.02 0.02) = 0.000% HD2 ARG+ 53 - HN HIS+ 98 14.57 +/- 1.05 0.014% * 0.4865% (0.48 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN HIS+ 98 19.99 +/- 4.29 0.007% * 0.9972% (0.99 0.02 0.02) = 0.000% HB3 ASP- 25 - HN HIS+ 98 14.90 +/- 0.80 0.012% * 0.3085% (0.31 0.02 0.02) = 0.000% HA1 GLY 58 - HN HIS+ 98 16.47 +/- 0.65 0.007% * 0.2588% (0.26 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN HIS+ 98 26.55 +/- 3.15 0.001% * 0.9972% (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): 3 chemical-shift based assignments, quality = 0.97, support = 0.0195, residual support = 0.0195: HA LEU 23 - HN HIS+ 98 8.86 +/- 0.44 96.045% * 48.9097% (0.99 0.02 0.02) = 97.680% kept HB THR 39 - HN HIS+ 98 16.79 +/- 0.93 2.420% * 37.4613% (0.76 0.02 0.02) = 1.885% HA ASN 15 - HN HIS+ 98 17.75 +/- 0.24 1.534% * 13.6290% (0.28 0.02 0.02) = 0.435% Reference assignment not found: HA MET 97 - HN HIS+ 98 Distance limit 5.50 A violated in 20 structures by 3.36 A, eliminated. Peak unassigned. Peak 184 (0.70, 9.47, 124.72 ppm): 9 chemical-shift based assignments, quality = 0.793, support = 1.49, residual support = 32.9: QG2 ILE 68 - HN HIS+ 98 4.36 +/- 0.45 72.518% * 91.1416% (0.80 1.50 33.03) = 99.492% kept QG2 THR 96 - HN HIS+ 98 5.57 +/- 0.93 23.867% * 1.2676% (0.83 0.02 0.02) = 0.455% * HG12 ILE 19 - HN HIS+ 98 9.62 +/- 0.77 0.722% * 1.1598% (0.76 0.02 0.02) = 0.013% QD1 ILE 19 - HN HIS+ 98 9.61 +/- 0.39 0.618% * 1.3164% (0.86 0.02 0.02) = 0.012% QG2 VAL 94 - HN HIS+ 98 9.76 +/- 0.96 0.636% * 1.2152% (0.80 0.02 0.02) = 0.012% HG LEU 74 - HN HIS+ 98 8.67 +/- 0.83 1.352% * 0.5177% (0.34 0.02 0.02) = 0.011% QG2 ILE 101 - HN HIS+ 98 11.87 +/- 0.28 0.172% * 1.4887% (0.98 0.02 0.02) = 0.004% QG2 ILE 48 - HN HIS+ 98 14.66 +/- 0.78 0.052% * 1.4709% (0.96 0.02 0.02) = 0.001% QG1 VAL 62 - HN HIS+ 98 15.07 +/- 1.62 0.063% * 0.4220% (0.28 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 186 (3.91, 8.93, 124.84 ppm): 8 chemical-shift based assignments, quality = 0.519, support = 3.0, residual support = 26.1: * O HB THR 96 - HN THR 96 2.79 +/- 0.41 98.290% * 98.3286% (0.52 3.00 26.10) = 99.996% kept HD2 PRO 86 - HN THR 96 7.31 +/- 2.60 1.683% * 0.2005% (0.16 0.02 0.02) = 0.003% HB2 SER 77 - HN THR 96 20.48 +/- 1.49 0.001% * 1.0044% (0.79 0.02 0.02) = 0.000% HB THR 96 - HN LEU 17 14.34 +/- 0.36 0.007% * 0.1008% (0.08 0.02 0.02) = 0.000% HD2 PRO 86 - HN LEU 17 13.21 +/- 1.49 0.020% * 0.0308% (0.02 0.02 0.02) = 0.000% HB2 SER 77 - HN LEU 17 24.63 +/- 1.17 0.000% * 0.1545% (0.12 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 96 29.21 +/- 2.65 0.000% * 0.1564% (0.12 0.02 0.02) = 0.000% HD2 PRO 116 - HN LEU 17 34.92 +/- 3.00 0.000% * 0.0240% (0.02 0.02 0.02) = 0.000% Distance limit 5.37 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 = 3.98, residual support = 14.0: * QG2 THR 95 - HN THR 96 3.17 +/- 0.31 99.700% * 99.7429% (0.79 3.98 14.01) = 100.000% kept QG2 THR 95 - HN LEU 17 8.76 +/- 0.27 0.281% * 0.0771% (0.12 0.02 0.68) = 0.000% QG2 THR 79 - HN THR 96 15.57 +/- 1.03 0.009% * 0.1561% (0.25 0.02 0.02) = 0.000% QG2 THR 79 - HN LEU 17 15.30 +/- 1.16 0.010% * 0.0240% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.34, residual support = 26.1: * O HA THR 96 - HN THR 96 2.87 +/- 0.03 98.197% * 98.3736% (0.52 3.34 26.10) = 99.991% kept HA ILE 19 - HN THR 96 5.71 +/- 0.24 1.649% * 0.5152% (0.45 0.02 0.02) = 0.009% HA ILE 19 - HN LEU 17 8.53 +/- 0.07 0.142% * 0.0792% (0.07 0.02 0.15) = 0.000% HA THR 96 - HN LEU 17 12.81 +/- 0.13 0.012% * 0.0905% (0.08 0.02 0.02) = 0.000% HA ASP- 115 - HN THR 96 28.47 +/- 2.16 0.000% * 0.8160% (0.72 0.02 0.02) = 0.000% HA ASP- 115 - HN LEU 17 34.48 +/- 2.44 0.000% * 0.1255% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 190 (0.71, 8.93, 124.84 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 3.42, residual support = 26.1: QG2 THR 96 - HN THR 96 3.39 +/- 0.44 80.583% * 96.6817% (0.80 3.42 26.10) = 99.947% kept * QG2 VAL 94 - HN THR 96 4.91 +/- 0.87 13.658% * 0.2536% (0.36 0.02 0.02) = 0.044% HG12 ILE 19 - HN THR 96 7.48 +/- 0.54 0.925% * 0.2326% (0.33 0.02 0.02) = 0.003% QD1 ILE 19 - HN THR 96 7.71 +/- 0.26 0.685% * 0.2976% (0.42 0.02 0.02) = 0.003% QD1 ILE 19 - HN LEU 17 6.29 +/- 0.49 2.392% * 0.0458% (0.06 0.02 0.15) = 0.001% QG2 VAL 94 - HN LEU 17 7.73 +/- 0.80 0.966% * 0.0390% (0.06 0.02 0.17) = 0.000% QG2 ILE 68 - HN THR 96 10.04 +/- 0.46 0.144% * 0.2536% (0.36 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 17 8.62 +/- 0.83 0.409% * 0.0358% (0.05 0.02 0.15) = 0.000% QG1 VAL 40 - HN THR 96 11.65 +/- 1.36 0.074% * 0.1573% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HN THR 96 14.19 +/- 1.39 0.021% * 0.3886% (0.55 0.02 0.02) = 0.000% QD1 ILE 68 - HN THR 96 12.02 +/- 0.44 0.048% * 0.1411% (0.20 0.02 0.02) = 0.000% QG2 ILE 101 - HN THR 96 16.19 +/- 0.36 0.008% * 0.5588% (0.79 0.02 0.02) = 0.000% QG2 THR 96 - HN LEU 17 12.25 +/- 0.67 0.038% * 0.0870% (0.12 0.02 0.02) = 0.000% QG2 ILE 48 - HN THR 96 17.62 +/- 0.63 0.005% * 0.5173% (0.73 0.02 0.02) = 0.000% QG1 VAL 40 - HN LEU 17 13.11 +/- 1.46 0.034% * 0.0242% (0.03 0.02 0.02) = 0.000% QG2 ILE 48 - HN LEU 17 19.22 +/- 0.60 0.003% * 0.0796% (0.11 0.02 0.02) = 0.000% QG2 ILE 68 - HN LEU 17 18.50 +/- 0.42 0.004% * 0.0390% (0.06 0.02 0.02) = 0.000% QG2 ILE 101 - HN LEU 17 22.47 +/- 0.32 0.001% * 0.0859% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HN LEU 17 21.68 +/- 1.42 0.001% * 0.0598% (0.08 0.02 0.02) = 0.000% QD1 ILE 68 - HN LEU 17 19.44 +/- 0.39 0.003% * 0.0217% (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 191 (1.65, 8.93, 124.84 ppm): 26 chemical-shift based assignments, quality = 0.229, support = 0.0139, residual support = 3.59: HB3 MET 97 - HN THR 96 5.59 +/- 0.04 80.893% * 6.7116% (0.33 0.02 5.18) = 69.348% kept HB3 ARG+ 22 - HN THR 96 7.67 +/- 0.55 13.205% * 16.1811% (0.79 0.02 0.02) = 27.292% HB ILE 68 - HN THR 96 11.43 +/- 0.53 1.161% * 5.5688% (0.27 0.02 0.02) = 0.826% HG LEU 43 - HN THR 96 11.78 +/- 0.62 0.972% * 5.5688% (0.27 0.02 0.02) = 0.691% HG LEU 23 - HN THR 96 12.84 +/- 1.21 0.666% * 7.3193% (0.36 0.02 0.02) = 0.623% HG3 ARG+ 84 - HN THR 96 12.28 +/- 1.61 0.955% * 4.0708% (0.20 0.02 0.02) = 0.497% HB ILE 100 - HN THR 96 15.53 +/- 0.35 0.178% * 8.5892% (0.42 0.02 0.02) = 0.195% HB3 LYS+ 66 - HN THR 96 16.87 +/- 0.74 0.112% * 9.2428% (0.45 0.02 0.02) = 0.132% HG12 ILE 101 - HN THR 96 16.10 +/- 0.95 0.149% * 6.1272% (0.30 0.02 0.02) = 0.117% HG LEU 43 - HN LEU 17 12.70 +/- 1.17 0.710% * 0.8564% (0.04 0.02 0.02) = 0.078% HB3 MET 97 - HN LEU 17 13.34 +/- 0.27 0.445% * 1.0322% (0.05 0.02 0.02) = 0.059% HB VAL 122 - HN THR 96 19.66 +/- 2.10 0.054% * 5.5688% (0.27 0.02 0.02) = 0.038% HB3 LYS+ 81 - HN THR 96 18.49 +/- 1.27 0.069% * 3.6346% (0.18 0.02 0.02) = 0.032% HB3 ARG+ 22 - HN LEU 17 17.67 +/- 0.53 0.082% * 2.4885% (0.12 0.02 0.02) = 0.026% HG3 LYS+ 78 - HN THR 96 19.93 +/- 1.33 0.043% * 2.5190% (0.12 0.02 0.02) = 0.014% HB3 LYS+ 81 - HN LEU 17 17.74 +/- 1.55 0.094% * 0.5590% (0.03 0.02 0.02) = 0.007% HG LEU 23 - HN LEU 17 20.18 +/- 1.14 0.039% * 1.1256% (0.06 0.02 0.02) = 0.006% HG3 ARG+ 84 - HN LEU 17 18.78 +/- 1.56 0.065% * 0.6261% (0.03 0.02 0.02) = 0.005% HB3 MET 126 - HN THR 96 29.40 +/- 4.37 0.006% * 5.5688% (0.27 0.02 0.02) = 0.004% HB ILE 68 - HN LEU 17 21.06 +/- 0.47 0.029% * 0.8564% (0.04 0.02 0.02) = 0.003% HB3 LYS+ 66 - HN LEU 17 23.93 +/- 0.63 0.013% * 1.4215% (0.07 0.02 0.02) = 0.002% HB ILE 100 - HN LEU 17 24.42 +/- 0.37 0.012% * 1.3210% (0.06 0.02 0.02) = 0.002% HG12 ILE 101 - HN LEU 17 23.88 +/- 0.66 0.013% * 0.9423% (0.05 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN LEU 17 21.92 +/- 1.05 0.023% * 0.3874% (0.02 0.02 0.02) = 0.001% HB VAL 122 - HN LEU 17 27.40 +/- 2.40 0.007% * 0.8564% (0.04 0.02 0.02) = 0.001% HB3 MET 126 - HN LEU 17 35.38 +/- 6.12 0.003% * 0.8564% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 8 structures by 0.09 A, eliminated. Peak unassigned. Peak 192 (8.48, 8.96, 124.52 ppm): 15 chemical-shift based assignments, quality = 0.997, support = 6.64, residual support = 53.1: HN GLU- 18 - HN LEU 17 4.19 +/- 0.05 44.156% * 98.4324% (1.00 6.65 53.21) = 99.810% kept HN GLY 92 - HN LEU 17 4.68 +/- 0.19 23.388% * 0.2148% (0.73 0.02 0.75) = 0.115% HN GLU- 18 - HN ILE 19 4.46 +/- 0.02 30.402% * 0.1015% (0.34 0.02 4.60) = 0.071% HN GLU- 10 - HN LEU 17 10.07 +/- 0.88 0.294% * 0.2799% (0.94 0.02 0.02) = 0.002% HN GLU- 18 - HN THR 96 7.61 +/- 0.16 1.241% * 0.0528% (0.18 0.02 0.02) = 0.002% HN GLY 92 - HN ILE 19 9.59 +/- 0.14 0.310% * 0.0737% (0.25 0.02 0.02) = 0.001% HN GLY 92 - HN THR 96 10.46 +/- 0.19 0.184% * 0.0384% (0.13 0.02 0.02) = 0.000% HN GLU- 10 - HN ILE 19 16.72 +/- 1.28 0.013% * 0.0961% (0.32 0.02 0.02) = 0.000% HN GLU- 10 - HN THR 96 18.83 +/- 2.22 0.009% * 0.0500% (0.17 0.02 0.02) = 0.000% HN LYS+ 113 - HN ILE 19 25.97 +/- 1.09 0.001% * 0.0995% (0.34 0.02 0.02) = 0.000% HN LYS+ 113 - HN LEU 17 31.20 +/- 1.06 0.000% * 0.2900% (0.98 0.02 0.02) = 0.000% HN LYS+ 113 - HN THR 96 23.55 +/- 1.13 0.001% * 0.0518% (0.17 0.02 0.02) = 0.000% HN GLU- 107 - HN ILE 19 30.14 +/- 1.27 0.000% * 0.0494% (0.17 0.02 0.02) = 0.000% HN GLU- 107 - HN LEU 17 36.73 +/- 1.31 0.000% * 0.1440% (0.49 0.02 0.02) = 0.000% HN GLU- 107 - HN THR 96 28.04 +/- 2.00 0.001% * 0.0257% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 193 (4.21, 8.22, 124.48 ppm): 10 chemical-shift based assignments, quality = 0.241, support = 2.02, residual support = 5.59: O HA GLU- 10 - HN ALA 11 2.25 +/- 0.04 98.538% * 83.2109% (0.24 2.02 5.60) = 99.944% kept HA GLU- 12 - HN ALA 11 4.80 +/- 0.61 1.455% * 3.1255% (0.92 0.02 4.10) = 0.055% HA GLU- 18 - HN ALA 11 11.09 +/- 0.55 0.007% * 1.7383% (0.51 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 11 22.98 +/- 1.60 0.000% * 2.9632% (0.87 0.02 0.02) = 0.000% HA ALA 42 - HN ALA 11 22.39 +/- 1.31 0.000% * 1.3583% (0.40 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 11 29.86 +/- 0.99 0.000% * 2.0782% (0.61 0.02 0.02) = 0.000% HA SER 49 - HN ALA 11 29.55 +/- 0.83 0.000% * 1.6082% (0.47 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 11 33.12 +/- 0.94 0.000% * 0.8239% (0.24 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 11 39.82 +/- 2.45 0.000% * 2.2696% (0.67 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 11 40.49 +/- 2.36 0.000% * 0.8239% (0.24 0.02 0.02) = 0.000% Reference assignment not found: HA ALA 11 - HN ALA 11 Distance limit 4.64 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 = 0.263, support = 0.0195, residual support = 0.0195: HB3 LEU 17 - HN ALA 11 7.84 +/- 0.70 97.465% * 17.4420% (0.27 0.02 0.02) = 97.551% kept QG2 THR 46 - HN ALA 11 18.40 +/- 0.67 0.634% * 25.7902% (0.40 0.02 0.02) = 0.939% HB3 LYS+ 20 - HN ALA 11 16.30 +/- 0.67 1.330% * 9.6793% (0.15 0.02 0.02) = 0.739% HG3 LYS+ 81 - HN ALA 11 20.19 +/- 2.15 0.452% * 23.5443% (0.36 0.02 0.02) = 0.610% HG3 ARG+ 22 - HN ALA 11 24.36 +/- 1.48 0.119% * 23.5443% (0.36 0.02 0.02) = 0.161% Reference assignment not found: QB ALA 11 - HN ALA 11 Distance limit 5.02 A violated in 20 structures by 2.82 A, eliminated. Peak unassigned. Peak 196 (4.78, 8.22, 124.48 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 0.02, residual support = 0.02: HA ASN 15 - HN ALA 11 8.64 +/- 0.61 99.889% * 79.8991% (0.96 0.02 0.02) = 99.972% kept HA LEU 23 - HN ALA 11 26.99 +/- 0.72 0.111% * 20.1009% (0.24 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 20 structures by 3.14 A, eliminated. Peak unassigned. Peak 197 (1.99, 8.22, 124.48 ppm): 13 chemical-shift based assignments, quality = 0.324, support = 0.0149, residual support = 0.0149: HB2 HIS+ 14 - HN ALA 11 9.81 +/- 0.82 70.477% * 8.2286% (0.43 0.02 0.02) = 74.714% kept HB2 GLU- 18 - HN ALA 11 11.73 +/- 0.63 25.908% * 6.2606% (0.33 0.02 0.02) = 20.897% HG2 PRO 86 - HN ALA 11 18.23 +/- 2.86 3.275% * 9.6563% (0.51 0.02 0.02) = 4.075% HB VAL 73 - HN ALA 11 32.15 +/- 1.01 0.060% * 9.6563% (0.51 0.02 0.02) = 0.075% HG2 PRO 112 - HN ALA 11 32.59 +/- 1.00 0.056% * 9.2478% (0.49 0.02 0.02) = 0.067% HG3 PRO 112 - HN ALA 11 33.07 +/- 1.09 0.052% * 6.8884% (0.36 0.02 0.02) = 0.046% HB2 LYS+ 108 - HN ALA 11 41.43 +/- 2.53 0.014% * 18.1914% (0.96 0.02 0.02) = 0.033% HB3 GLU- 75 - HN ALA 11 31.09 +/- 0.97 0.075% * 3.2492% (0.17 0.02 0.02) = 0.031% HB3 MET 118 - HN ALA 11 38.40 +/- 3.43 0.023% * 8.2286% (0.43 0.02 0.02) = 0.025% HG3 PRO 104 - HN ALA 11 41.18 +/- 1.37 0.014% * 11.1321% (0.59 0.02 0.02) = 0.020% HG2 PRO 116 - HN ALA 11 40.59 +/- 3.81 0.017% * 3.2143% (0.17 0.02 0.02) = 0.007% HB3 GLU- 109 - HN ALA 11 39.88 +/- 2.38 0.016% * 3.2143% (0.17 0.02 0.02) = 0.007% HB3 GLU- 107 - HN ALA 11 42.52 +/- 2.58 0.012% * 2.8319% (0.15 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 20 structures by 4.31 A, eliminated. Peak unassigned. Peak 198 (3.96, 8.22, 124.48 ppm): 3 chemical-shift based assignments, quality = 0.215, support = 0.02, residual support = 0.02: HA1 GLY 92 - HN ALA 11 6.43 +/- 1.13 99.981% * 15.9519% (0.22 0.02 0.02) = 99.953% kept HA LEU 74 - HN ALA 11 29.44 +/- 0.99 0.016% * 37.6969% (0.51 0.02 0.02) = 0.037% HA1 GLY 114 - HN ALA 11 38.64 +/- 2.48 0.003% * 46.3511% (0.63 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 15 structures by 1.12 A, eliminated. Peak unassigned. Peak 199 (4.54, 8.49, 124.44 ppm): 12 chemical-shift based assignments, quality = 0.67, support = 6.96, residual support = 53.2: * O HA LEU 17 - HN GLU- 18 2.18 +/- 0.00 99.975% * 98.1920% (0.67 6.96 53.21) = 100.000% kept HA LEU 17 - HN GLU- 10 11.33 +/- 1.48 0.011% * 0.3066% (0.73 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 107 9.93 +/- 0.84 0.013% * 0.0742% (0.18 0.02 0.02) = 0.000% HB THR 46 - HN GLU- 18 13.64 +/- 0.76 0.002% * 0.1268% (0.30 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 18 24.26 +/- 0.95 0.000% * 0.1645% (0.39 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 18 28.09 +/- 0.53 0.000% * 0.3312% (0.79 0.02 0.02) = 0.000% HB THR 46 - HN GLU- 10 25.27 +/- 1.30 0.000% * 0.1377% (0.33 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 107 23.21 +/- 1.61 0.000% * 0.0368% (0.09 0.02 0.02) = 0.000% HB THR 46 - HN GLU- 107 24.58 +/- 1.07 0.000% * 0.0284% (0.07 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 10 35.57 +/- 2.08 0.000% * 0.1786% (0.42 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 10 40.54 +/- 1.75 0.000% * 0.3598% (0.85 0.02 0.02) = 0.000% HA LEU 17 - HN GLU- 107 34.75 +/- 1.42 0.000% * 0.0632% (0.15 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.74, 8.49, 124.44 ppm): 15 chemical-shift based assignments, quality = 0.582, support = 6.97, residual support = 53.2: * HB2 LEU 17 - HN GLU- 18 4.58 +/- 0.03 87.727% * 96.8160% (0.58 6.97 53.21) = 99.982% kept HB2 GLN 16 - HN GLU- 18 6.84 +/- 0.18 7.965% * 0.1064% (0.22 0.02 0.02) = 0.010% HB2 GLN 16 - HN GLU- 10 8.04 +/- 0.55 3.373% * 0.1156% (0.24 0.02 0.02) = 0.005% HB2 LEU 17 - HN GLU- 10 10.74 +/- 1.32 0.743% * 0.3019% (0.63 0.02 0.02) = 0.003% HB2 LYS+ 117 - HN GLU- 107 20.41 +/- 4.20 0.110% * 0.0811% (0.17 0.02 0.02) = 0.000% HB3 LEU 23 - HN GLU- 18 18.19 +/- 0.40 0.023% * 0.3694% (0.77 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 18 18.77 +/- 0.61 0.019% * 0.3828% (0.80 0.02 0.02) = 0.000% HB3 LEU 23 - HN GLU- 107 18.77 +/- 2.49 0.028% * 0.0828% (0.17 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 107 21.91 +/- 1.17 0.008% * 0.0858% (0.18 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 10 30.14 +/- 1.06 0.001% * 0.4157% (0.87 0.02 0.02) = 0.000% HB3 LEU 23 - HN GLU- 10 30.59 +/- 2.04 0.001% * 0.4012% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 18 32.83 +/- 3.05 0.001% * 0.3621% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 10 42.30 +/- 3.35 0.000% * 0.3933% (0.82 0.02 0.02) = 0.000% HB2 LEU 17 - HN GLU- 107 35.88 +/- 1.23 0.000% * 0.0623% (0.13 0.02 0.02) = 0.000% HB2 GLN 16 - HN GLU- 107 39.61 +/- 1.30 0.000% * 0.0238% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 201 (0.91, 8.49, 124.44 ppm): 39 chemical-shift based assignments, quality = 0.273, support = 6.46, residual support = 53.2: * QD1 LEU 17 - HN GLU- 18 3.09 +/- 0.99 76.551% * 86.0871% (0.27 6.46 53.21) = 99.945% kept QG2 VAL 87 - HN GLU- 18 7.06 +/- 1.51 4.136% * 0.5367% (0.55 0.02 0.02) = 0.034% QG1 VAL 105 - HN GLU- 107 4.74 +/- 0.95 11.093% * 0.0540% (0.06 0.02 0.02) = 0.009% QG2 VAL 105 - HN GLU- 107 5.30 +/- 0.86 7.405% * 0.0657% (0.07 0.02 0.02) = 0.007% QG2 VAL 80 - HN GLU- 18 9.54 +/- 1.09 0.213% * 0.6526% (0.67 0.02 0.02) = 0.002% QG1 VAL 80 - HN GLU- 18 9.46 +/- 1.31 0.210% * 0.2665% (0.27 0.02 0.02) = 0.001% QG2 VAL 40 - HN GLU- 18 10.53 +/- 0.83 0.091% * 0.5367% (0.55 0.02 0.02) = 0.001% QD1 LEU 17 - HN GLU- 10 11.04 +/- 1.38 0.070% * 0.2895% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 107 9.94 +/- 1.40 0.120% * 0.1271% (0.13 0.02 0.02) = 0.000% QG2 VAL 87 - HN GLU- 10 14.37 +/- 2.24 0.021% * 0.5829% (0.60 0.02 0.02) = 0.000% QD1 LEU 67 - HN GLU- 18 14.14 +/- 0.73 0.014% * 0.6526% (0.67 0.02 0.02) = 0.000% QG1 VAL 47 - HN GLU- 18 14.11 +/- 0.81 0.014% * 0.5971% (0.61 0.02 0.02) = 0.000% QG2 VAL 80 - HN GLU- 10 16.61 +/- 1.57 0.006% * 0.7088% (0.73 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 18 15.26 +/- 1.58 0.009% * 0.3212% (0.33 0.02 0.02) = 0.000% QG1 VAL 80 - HN GLU- 10 16.48 +/- 1.89 0.006% * 0.2895% (0.30 0.02 0.02) = 0.000% QG1 VAL 47 - HN GLU- 107 15.35 +/- 1.09 0.009% * 0.1338% (0.14 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLU- 107 15.44 +/- 1.48 0.010% * 0.1132% (0.12 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLU- 10 19.80 +/- 1.32 0.002% * 0.5829% (0.60 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLU- 18 19.55 +/- 0.66 0.002% * 0.5055% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 107 20.51 +/- 4.52 0.006% * 0.1570% (0.16 0.02 0.02) = 0.000% QD1 LEU 67 - HN GLU- 107 16.35 +/- 0.92 0.006% * 0.1462% (0.15 0.02 0.02) = 0.000% QD1 LEU 67 - HN GLU- 10 23.28 +/- 1.48 0.001% * 0.7088% (0.73 0.02 0.02) = 0.000% QG1 VAL 47 - HN GLU- 10 24.51 +/- 1.29 0.000% * 0.6485% (0.67 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLU- 107 19.71 +/- 1.20 0.002% * 0.1202% (0.12 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 10 23.56 +/- 2.08 0.001% * 0.3489% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 18 28.62 +/- 2.65 0.000% * 0.5674% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 18 33.27 +/- 3.52 0.000% * 0.7007% (0.72 0.02 0.02) = 0.000% QG2 VAL 80 - HN GLU- 107 24.04 +/- 1.54 0.001% * 0.1462% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 18 26.43 +/- 1.60 0.000% * 0.2412% (0.25 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLU- 18 26.94 +/- 1.42 0.000% * 0.2932% (0.30 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLU- 10 31.32 +/- 2.00 0.000% * 0.5490% (0.56 0.02 0.02) = 0.000% QG2 VAL 87 - HN GLU- 107 25.34 +/- 1.44 0.000% * 0.1202% (0.12 0.02 0.02) = 0.000% QG1 VAL 80 - HN GLU- 107 24.48 +/- 1.40 0.000% * 0.0597% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 10 42.75 +/- 3.61 0.000% * 0.7610% (0.78 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 107 26.96 +/- 1.31 0.000% * 0.0720% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 10 40.17 +/- 3.49 0.000% * 0.6162% (0.63 0.02 0.02) = 0.000% QD1 LEU 17 - HN GLU- 107 27.44 +/- 1.02 0.000% * 0.0597% (0.06 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLU- 10 37.22 +/- 1.92 0.000% * 0.3185% (0.33 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 10 36.71 +/- 2.06 0.000% * 0.2619% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.99, 8.49, 124.44 ppm): 36 chemical-shift based assignments, quality = 0.248, support = 5.98, residual support = 45.4: * O HB2 GLU- 18 - HN GLU- 18 2.99 +/- 0.13 91.399% * 88.7567% (0.25 5.98 45.37) = 99.980% kept HB2 LYS+ 108 - HN GLU- 107 5.11 +/- 0.82 6.923% * 0.2150% (0.18 0.02 4.30) = 0.018% HB3 GLU- 109 - HN GLU- 107 7.04 +/- 1.22 1.398% * 0.0426% (0.04 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 18 11.09 +/- 1.82 0.066% * 0.4682% (0.39 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 18 10.10 +/- 0.37 0.063% * 0.3954% (0.33 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 10 12.80 +/- 1.86 0.026% * 0.4294% (0.36 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 107 10.60 +/- 1.04 0.062% * 0.1394% (0.12 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 10 14.78 +/- 1.57 0.009% * 0.3224% (0.27 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 10 20.09 +/- 3.23 0.002% * 0.5084% (0.42 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 107 14.90 +/- 1.24 0.007% * 0.1220% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 107 14.88 +/- 1.32 0.007% * 0.1079% (0.09 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 107 14.38 +/- 1.50 0.009% * 0.0735% (0.06 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 17.07 +/- 4.27 0.016% * 0.0332% (0.03 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 107 21.04 +/- 4.29 0.004% * 0.0886% (0.07 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 15.05 +/- 1.57 0.007% * 0.0369% (0.03 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 18 23.30 +/- 0.71 0.000% * 0.5445% (0.45 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 18 23.91 +/- 0.80 0.000% * 0.4818% (0.40 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 18 24.34 +/- 1.02 0.000% * 0.3281% (0.27 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 18 22.32 +/- 0.72 0.001% * 0.1648% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 18 31.93 +/- 2.63 0.000% * 0.9596% (0.80 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 18 31.68 +/- 1.22 0.000% * 0.6222% (0.52 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 18 31.30 +/- 2.97 0.000% * 0.3954% (0.33 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 10 34.42 +/- 2.19 0.000% * 0.5914% (0.49 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 10 34.90 +/- 1.84 0.000% * 0.5232% (0.44 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 107 27.77 +/- 3.48 0.000% * 0.1049% (0.09 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 18 30.38 +/- 2.45 0.000% * 0.1903% (0.16 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 10 35.45 +/- 1.72 0.000% * 0.3563% (0.30 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 32.70 +/- 3.79 0.000% * 0.1484% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 10 43.86 +/- 3.00 0.000% * 1.0422% (0.87 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 33.56 +/- 1.67 0.000% * 0.1790% (0.15 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 10 40.54 +/- 3.57 0.000% * 0.4294% (0.36 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 10 44.02 +/- 1.92 0.000% * 0.6757% (0.56 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 32.24 +/- 1.59 0.000% * 0.0665% (0.06 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 10 42.28 +/- 3.05 0.000% * 0.2067% (0.17 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 10 43.00 +/- 3.76 0.000% * 0.1612% (0.13 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 107 39.93 +/- 1.43 0.000% * 0.0886% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.58, 8.49, 124.44 ppm): 33 chemical-shift based assignments, quality = 0.612, support = 7.0, residual support = 53.1: * HG LEU 17 - HN GLU- 18 4.76 +/- 0.23 62.828% * 95.7986% (0.61 7.01 53.21) = 99.889% kept HB ILE 19 - HN GLU- 18 6.21 +/- 0.12 13.170% * 0.2865% (0.64 0.02 4.60) = 0.063% HB3 LEU 90 - HN GLU- 18 6.58 +/- 0.88 12.011% * 0.0995% (0.22 0.02 0.02) = 0.020% HB3 LEU 90 - HN GLU- 10 8.18 +/- 1.92 7.202% * 0.1080% (0.24 0.02 0.02) = 0.013% HB3 LYS+ 32 - HN GLU- 18 8.36 +/- 0.24 2.205% * 0.3104% (0.70 0.02 2.75) = 0.011% HG LEU 17 - HN GLU- 10 12.61 +/- 1.56 0.261% * 0.2970% (0.67 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN GLU- 18 10.72 +/- 0.26 0.493% * 0.1343% (0.30 0.02 2.75) = 0.001% QB ALA 42 - HN GLU- 18 11.99 +/- 0.54 0.266% * 0.1221% (0.27 0.02 0.02) = 0.001% HG12 ILE 29 - HN GLU- 18 13.60 +/- 0.72 0.124% * 0.1221% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 107 10.15 +/- 1.44 1.072% * 0.0124% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN GLU- 18 17.54 +/- 2.32 0.039% * 0.2170% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN GLU- 10 17.80 +/- 1.06 0.025% * 0.3371% (0.76 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 18 14.09 +/- 0.66 0.099% * 0.0708% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 107 14.18 +/- 1.72 0.121% * 0.0551% (0.12 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 10 18.44 +/- 1.31 0.020% * 0.3112% (0.70 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN GLU- 10 22.53 +/- 3.53 0.010% * 0.2357% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN GLU- 10 19.48 +/- 1.28 0.015% * 0.1459% (0.33 0.02 0.02) = 0.000% QB ALA 42 - HN GLU- 10 19.63 +/- 1.24 0.014% * 0.1326% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 18 23.27 +/- 2.07 0.006% * 0.2458% (0.55 0.02 0.02) = 0.000% HG12 ILE 29 - HN GLU- 10 25.47 +/- 1.70 0.003% * 0.1326% (0.30 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 10 25.69 +/- 1.71 0.003% * 0.0769% (0.17 0.02 0.02) = 0.000% QB ALA 42 - HN GLU- 107 24.00 +/- 1.07 0.004% * 0.0273% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 10 35.55 +/- 2.41 0.000% * 0.2669% (0.60 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 18 28.09 +/- 2.67 0.002% * 0.0552% (0.12 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 107 28.22 +/- 1.17 0.002% * 0.0642% (0.14 0.02 0.02) = 0.000% HG12 ILE 29 - HN GLU- 107 25.11 +/- 1.92 0.003% * 0.0273% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN GLU- 107 32.35 +/- 0.97 0.001% * 0.0695% (0.16 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 107 25.70 +/- 1.73 0.003% * 0.0159% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN GLU- 107 32.91 +/- 2.00 0.001% * 0.0486% (0.11 0.02 0.02) = 0.000% HG LEU 17 - HN GLU- 107 34.01 +/- 1.27 0.000% * 0.0613% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN GLU- 107 32.71 +/- 1.70 0.001% * 0.0301% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 10 39.65 +/- 3.67 0.000% * 0.0600% (0.13 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLU- 107 38.35 +/- 1.65 0.000% * 0.0223% (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 = 0.273, support = 7.07, residual support = 53.1: * HB3 LEU 17 - HN GLU- 18 4.21 +/- 0.06 58.813% * 96.6634% (0.27 7.08 53.21) = 99.888% kept QB ALA 11 - HN GLU- 10 4.55 +/- 0.15 37.442% * 0.1523% (0.15 0.02 5.60) = 0.100% HB3 LYS+ 20 - HN GLU- 18 7.03 +/- 0.19 2.745% * 0.1584% (0.16 0.02 0.02) = 0.008% HB3 LEU 17 - HN GLU- 10 10.78 +/- 1.52 0.345% * 0.2966% (0.30 0.02 0.02) = 0.002% QB ALA 11 - HN GLU- 18 10.13 +/- 1.01 0.418% * 0.1402% (0.14 0.02 0.02) = 0.001% QG2 THR 46 - HN GLU- 18 11.42 +/- 0.44 0.152% * 0.2731% (0.27 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN GLU- 18 14.85 +/- 1.19 0.038% * 0.3589% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 18 16.88 +/- 1.80 0.019% * 0.3589% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 10 22.05 +/- 2.90 0.004% * 0.3898% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLU- 10 19.17 +/- 1.87 0.009% * 0.1721% (0.17 0.02 0.02) = 0.000% QG2 THR 46 - HN GLU- 10 21.08 +/- 1.13 0.004% * 0.2966% (0.30 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 10 26.73 +/- 2.46 0.001% * 0.3898% (0.39 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 107 21.92 +/- 2.63 0.004% * 0.0804% (0.08 0.02 0.02) = 0.000% QG2 THR 46 - HN GLU- 107 20.89 +/- 0.98 0.004% * 0.0612% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLU- 107 28.51 +/- 1.81 0.001% * 0.0355% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 107 32.81 +/- 1.98 0.000% * 0.0804% (0.08 0.02 0.02) = 0.000% HB3 LEU 17 - HN GLU- 107 35.48 +/- 1.35 0.000% * 0.0612% (0.06 0.02 0.02) = 0.000% QB ALA 11 - HN GLU- 107 37.26 +/- 1.33 0.000% * 0.0314% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.67, 8.49, 124.44 ppm): 21 chemical-shift based assignments, quality = 0.419, support = 3.75, residual support = 4.56: QD1 ILE 19 - HN GLU- 18 4.57 +/- 0.53 46.435% * 90.2813% (0.42 3.78 4.60) = 99.287% kept * QG2 VAL 94 - HN GLU- 18 4.84 +/- 0.55 33.591% * 0.5511% (0.49 0.02 39.00) = 0.438% HG12 ILE 19 - HN GLU- 18 5.70 +/- 0.85 19.417% * 0.5878% (0.52 0.02 4.60) = 0.270% QG2 VAL 94 - HN GLU- 10 14.10 +/- 1.91 0.084% * 0.5985% (0.53 0.02 0.02) = 0.001% QD1 ILE 19 - HN GLU- 10 14.09 +/- 1.16 0.054% * 0.5192% (0.46 0.02 0.02) = 0.001% QG2 ILE 101 - HN GLU- 107 11.18 +/- 1.35 0.263% * 0.1019% (0.09 0.02 0.02) = 0.001% QG2 ILE 68 - HN GLU- 18 15.31 +/- 0.40 0.030% * 0.5511% (0.49 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 18 18.10 +/- 1.52 0.013% * 0.9066% (0.80 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLU- 18 17.52 +/- 0.57 0.013% * 0.8847% (0.78 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLU- 10 17.70 +/- 1.50 0.014% * 0.6383% (0.56 0.02 0.02) = 0.000% QG2 ILE 68 - HN GLU- 107 14.72 +/- 1.22 0.043% * 0.1235% (0.11 0.02 0.02) = 0.000% QG2 ILE 101 - HN GLU- 18 19.48 +/- 0.32 0.007% * 0.4548% (0.40 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLU- 107 17.79 +/- 1.40 0.014% * 0.1982% (0.17 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 107 18.34 +/- 1.67 0.012% * 0.2031% (0.18 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 10 26.81 +/- 1.94 0.001% * 0.9846% (0.87 0.02 0.02) = 0.000% QG2 ILE 68 - HN GLU- 10 24.82 +/- 1.83 0.002% * 0.5985% (0.53 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLU- 10 26.87 +/- 0.93 0.001% * 0.9608% (0.85 0.02 0.02) = 0.000% QG2 ILE 101 - HN GLU- 10 29.91 +/- 1.49 0.001% * 0.4939% (0.44 0.02 0.02) = 0.000% QG2 VAL 94 - HN GLU- 107 25.65 +/- 1.93 0.002% * 0.1235% (0.11 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLU- 107 24.66 +/- 1.00 0.002% * 0.1071% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLU- 107 28.41 +/- 1.38 0.001% * 0.1317% (0.12 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 207 (4.69, 8.96, 124.53 ppm): 24 chemical-shift based assignments, quality = 0.686, support = 4.96, residual support = 37.0: O HA GLN 16 - HN LEU 17 3.61 +/- 0.02 95.975% * 97.1850% (0.69 4.96 37.04) = 99.993% kept HA ASN 89 - HN LEU 17 8.03 +/- 0.61 0.884% * 0.4762% (0.83 0.02 0.02) = 0.005% HA ASN 89 - HN THR 96 9.57 +/- 2.69 1.533% * 0.0903% (0.16 0.02 0.02) = 0.001% HA ASN 89 - HN ILE 19 10.49 +/- 1.55 0.251% * 0.1710% (0.30 0.02 0.02) = 0.000% HA GLN 16 - HN ILE 19 9.89 +/- 0.05 0.229% * 0.1406% (0.25 0.02 0.02) = 0.000% HA2 GLY 30 - HN ILE 19 8.28 +/- 0.25 0.679% * 0.0405% (0.07 0.02 0.02) = 0.000% HA VAL 99 - HN THR 96 11.49 +/- 0.12 0.093% * 0.0569% (0.10 0.02 0.02) = 0.000% * HA GLN 16 - HN THR 96 12.40 +/- 0.28 0.059% * 0.0743% (0.13 0.02 0.02) = 0.000% HA2 GLY 30 - HN LEU 17 13.30 +/- 0.27 0.039% * 0.1128% (0.20 0.02 0.02) = 0.000% HA VAL 99 - HN ILE 19 13.50 +/- 0.37 0.036% * 0.1077% (0.19 0.02 0.02) = 0.000% HA THR 39 - HN ILE 19 12.21 +/- 0.48 0.067% * 0.0510% (0.09 0.02 0.02) = 0.000% HA THR 39 - HN LEU 17 14.95 +/- 0.57 0.020% * 0.1422% (0.25 0.02 0.02) = 0.000% HA TYR 83 - HN LEU 17 18.59 +/- 1.25 0.006% * 0.3458% (0.61 0.02 0.02) = 0.000% HA TYR 83 - HN THR 96 14.29 +/- 1.28 0.029% * 0.0656% (0.11 0.02 0.02) = 0.000% HA TYR 83 - HN ILE 19 16.04 +/- 1.00 0.014% * 0.1242% (0.22 0.02 0.02) = 0.000% HA2 GLY 30 - HN THR 96 12.51 +/- 0.57 0.058% * 0.0214% (0.04 0.02 0.02) = 0.000% HA VAL 99 - HN LEU 17 20.02 +/- 0.30 0.003% * 0.3000% (0.53 0.02 0.02) = 0.000% HA THR 61 - HN ILE 19 17.89 +/- 0.77 0.007% * 0.0768% (0.13 0.02 0.02) = 0.000% HA THR 39 - HN THR 96 16.44 +/- 0.73 0.011% * 0.0270% (0.05 0.02 0.02) = 0.000% HA THR 61 - HN LEU 17 24.35 +/- 0.82 0.001% * 0.2140% (0.37 0.02 0.02) = 0.000% HA THR 61 - HN THR 96 21.22 +/- 0.95 0.002% * 0.0406% (0.07 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 17 29.20 +/- 2.73 0.000% * 0.0880% (0.15 0.02 0.02) = 0.000% HA LYS+ 120 - HN ILE 19 25.07 +/- 2.44 0.001% * 0.0316% (0.06 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 96 22.88 +/- 2.53 0.002% * 0.0167% (0.03 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 208 (1.72, 8.96, 124.53 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 4.44, residual support = 37.0: HB2 GLN 16 - HN LEU 17 3.00 +/- 0.28 99.879% * 99.3339% (1.00 4.44 37.04) = 100.000% kept HB2 GLN 16 - HN ILE 19 9.95 +/- 0.33 0.078% * 0.1606% (0.36 0.02 0.02) = 0.000% * HB2 GLN 16 - HN THR 96 14.04 +/- 0.28 0.010% * 0.0848% (0.19 0.02 0.02) = 0.000% HB ILE 48 - HN ILE 19 14.48 +/- 0.57 0.009% * 0.0446% (0.10 0.02 0.02) = 0.000% HB3 LEU 23 - HN ILE 19 15.12 +/- 0.45 0.007% * 0.0281% (0.06 0.02 0.02) = 0.000% HB3 LEU 23 - HN THR 96 13.94 +/- 0.50 0.012% * 0.0149% (0.03 0.02 0.02) = 0.000% HB ILE 48 - HN LEU 17 20.89 +/- 0.61 0.001% * 0.1244% (0.28 0.02 0.02) = 0.000% HB3 LEU 23 - HN LEU 17 21.99 +/- 0.45 0.001% * 0.0783% (0.17 0.02 0.02) = 0.000% HB ILE 48 - HN THR 96 18.97 +/- 0.76 0.002% * 0.0236% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LEU 17 35.10 +/- 3.36 0.000% * 0.0690% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ILE 19 30.78 +/- 3.16 0.000% * 0.0248% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN THR 96 30.13 +/- 2.68 0.000% * 0.0131% (0.03 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.48 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): 15 chemical-shift based assignments, quality = 0.996, support = 6.66, residual support = 128.9: O HA LEU 17 - HN LEU 17 2.94 +/- 0.00 98.759% * 98.9165% (1.00 6.66 128.87) = 99.999% kept HA LEU 17 - HN ILE 19 6.33 +/- 0.03 0.982% * 0.1066% (0.36 0.02 0.15) = 0.001% * HA LEU 17 - HN THR 96 8.93 +/- 0.19 0.126% * 0.0563% (0.19 0.02 0.02) = 0.000% HB THR 46 - HN ILE 19 9.24 +/- 0.76 0.115% * 0.0165% (0.06 0.02 0.02) = 0.000% HB THR 46 - HN LEU 17 15.99 +/- 0.72 0.004% * 0.0459% (0.15 0.02 0.02) = 0.000% HA LYS+ 55 - HN ILE 19 20.24 +/- 0.90 0.001% * 0.0856% (0.29 0.02 0.02) = 0.000% HB THR 46 - HN THR 96 14.34 +/- 0.94 0.008% * 0.0087% (0.03 0.02 0.02) = 0.000% HA LYS+ 78 - HN LEU 17 21.81 +/- 1.13 0.001% * 0.0827% (0.28 0.02 0.02) = 0.000% HA LYS+ 78 - HN ILE 19 18.58 +/- 1.04 0.002% * 0.0297% (0.10 0.02 0.02) = 0.000% HA LYS+ 55 - HN LEU 17 26.93 +/- 0.99 0.000% * 0.2383% (0.80 0.02 0.02) = 0.000% HA ALA 103 - HN ILE 19 24.43 +/- 0.66 0.000% * 0.0817% (0.27 0.02 0.02) = 0.000% HA LYS+ 55 - HN THR 96 23.04 +/- 0.87 0.000% * 0.0452% (0.15 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 96 19.72 +/- 1.09 0.001% * 0.0157% (0.05 0.02 0.02) = 0.000% HA ALA 103 - HN LEU 17 31.52 +/- 0.69 0.000% * 0.2274% (0.76 0.02 0.02) = 0.000% HA ALA 103 - HN THR 96 24.29 +/- 0.31 0.000% * 0.0431% (0.14 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.89, 8.96, 124.53 ppm): 27 chemical-shift based assignments, quality = 0.978, support = 5.5, residual support = 37.0: HB3 GLN 16 - HN LEU 17 1.97 +/- 0.14 96.297% * 97.0819% (0.98 5.50 37.04) = 99.988% kept HG2 GLU- 18 - HN LEU 17 3.70 +/- 0.58 2.989% * 0.3531% (0.98 0.02 53.21) = 0.011% HG2 GLU- 18 - HN ILE 19 4.77 +/- 0.36 0.695% * 0.1268% (0.35 0.02 4.60) = 0.001% HB3 GLN 16 - HN ILE 19 9.18 +/- 0.13 0.010% * 0.1268% (0.35 0.02 0.02) = 0.000% HG2 GLU- 18 - HN THR 96 9.72 +/- 0.48 0.008% * 0.0670% (0.19 0.02 0.02) = 0.000% * HB3 GLN 16 - HN THR 96 13.06 +/- 0.20 0.001% * 0.0670% (0.19 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ILE 19 15.03 +/- 0.76 0.001% * 0.0888% (0.25 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN THR 96 16.76 +/- 0.81 0.000% * 0.0469% (0.13 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LEU 17 22.14 +/- 0.77 0.000% * 0.2475% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LEU 17 30.01 +/- 3.73 0.000% * 0.3009% (0.83 0.02 0.02) = 0.000% HB3 GLN 102 - HN ILE 19 21.44 +/- 0.92 0.000% * 0.0532% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ILE 19 25.92 +/- 3.16 0.000% * 0.1080% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN THR 96 23.97 +/- 3.37 0.000% * 0.0571% (0.16 0.02 0.02) = 0.000% HB2 PRO 112 - HN THR 96 21.38 +/- 0.91 0.000% * 0.0436% (0.12 0.02 0.02) = 0.000% HB2 PRO 112 - HN ILE 19 23.92 +/- 0.89 0.000% * 0.0826% (0.23 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 96 24.08 +/- 2.89 0.000% * 0.0571% (0.16 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 17 31.33 +/- 3.29 0.000% * 0.3009% (0.83 0.02 0.02) = 0.000% HB2 PRO 112 - HN LEU 17 28.86 +/- 0.82 0.000% * 0.2300% (0.64 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 96 19.33 +/- 0.99 0.000% * 0.0168% (0.05 0.02 0.02) = 0.000% HB3 GLN 102 - HN THR 96 21.01 +/- 0.62 0.000% * 0.0281% (0.08 0.02 0.02) = 0.000% HB3 CYS 123 - HN ILE 19 27.53 +/- 2.71 0.000% * 0.1080% (0.30 0.02 0.02) = 0.000% HB3 GLN 102 - HN LEU 17 28.36 +/- 0.93 0.000% * 0.1481% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 19 22.07 +/- 0.77 0.000% * 0.0319% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 17 27.11 +/- 0.85 0.000% * 0.0888% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 19 23.95 +/- 1.44 0.000% * 0.0323% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 17 29.49 +/- 1.62 0.000% * 0.0898% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 96 26.92 +/- 1.58 0.000% * 0.0170% (0.05 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 6.77, residual support = 128.8: O HB3 LEU 17 - HN LEU 17 3.38 +/- 0.08 85.069% * 97.9803% (0.49 6.78 128.87) = 99.987% kept HB3 LYS+ 20 - HN ILE 19 4.88 +/- 0.22 10.024% * 0.0658% (0.11 0.02 24.55) = 0.008% QB ALA 11 - HN LEU 17 7.19 +/- 0.81 1.321% * 0.1652% (0.28 0.02 0.02) = 0.003% HB3 LEU 17 - HN ILE 19 7.74 +/- 0.10 0.600% * 0.1038% (0.17 0.02 0.15) = 0.001% HB3 LYS+ 20 - HN THR 96 6.83 +/- 0.56 1.424% * 0.0348% (0.06 0.02 0.75) = 0.001% HG3 ARG+ 22 - HN THR 96 8.97 +/- 1.40 0.562% * 0.0683% (0.11 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 19 7.75 +/- 0.46 0.640% * 0.0475% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LEU 17 10.62 +/- 0.20 0.090% * 0.1834% (0.31 0.02 0.02) = 0.000% HB3 LEU 17 - HN THR 96 10.28 +/- 0.30 0.112% * 0.0548% (0.09 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ILE 19 13.13 +/- 1.06 0.029% * 0.1294% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 17 13.36 +/- 0.51 0.023% * 0.1323% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN LEU 17 16.94 +/- 1.83 0.007% * 0.3604% (0.61 0.02 0.02) = 0.000% QB ALA 11 - HN ILE 19 12.78 +/- 0.94 0.033% * 0.0593% (0.10 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LEU 17 18.95 +/- 1.16 0.003% * 0.3604% (0.61 0.02 0.02) = 0.000% QG2 THR 46 - HN THR 96 12.09 +/- 0.62 0.043% * 0.0251% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ILE 19 17.03 +/- 1.71 0.007% * 0.1294% (0.22 0.02 0.02) = 0.000% QB ALA 11 - HN THR 96 15.61 +/- 1.25 0.011% * 0.0313% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN THR 96 18.79 +/- 1.56 0.003% * 0.0683% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 213 (0.90, 8.97, 124.53 ppm): 30 chemical-shift based assignments, quality = 0.115, support = 0.671, residual support = 1.32: QG2 VAL 87 - HN THR 96 4.32 +/- 1.10 82.655% * 29.2283% (0.12 0.69 1.35) = 97.908% kept QG2 VAL 87 - HN LEU 17 9.53 +/- 1.66 2.202% * 6.2250% (0.86 0.02 0.02) = 0.556% QG2 VAL 40 - HN ILE 19 8.35 +/- 0.89 3.303% * 3.2517% (0.45 0.02 0.02) = 0.435% QG1 VAL 80 - HN ILE 19 8.96 +/- 1.20 2.043% * 2.8269% (0.39 0.02 0.02) = 0.234% QG1 VAL 80 - HN LEU 17 10.31 +/- 1.19 1.031% * 5.4118% (0.75 0.02 0.02) = 0.226% QG2 VAL 87 - HN ILE 19 9.00 +/- 1.24 1.691% * 3.2517% (0.45 0.02 0.02) = 0.223% QG2 VAL 80 - HN ILE 19 8.84 +/- 1.08 2.152% * 1.0059% (0.14 0.02 0.02) = 0.088% QG1 VAL 47 - HN ILE 19 10.88 +/- 0.80 0.545% * 3.1944% (0.44 0.02 0.02) = 0.071% QG2 VAL 40 - HN LEU 17 12.50 +/- 0.79 0.258% * 6.2250% (0.86 0.02 0.02) = 0.065% QG2 VAL 80 - HN LEU 17 10.45 +/- 0.93 0.731% * 1.9256% (0.27 0.02 0.02) = 0.057% QG2 VAL 40 - HN THR 96 10.27 +/- 0.88 0.896% * 0.8528% (0.12 0.02 0.02) = 0.031% QD1 LEU 67 - HN ILE 19 12.72 +/- 0.64 0.243% * 3.0829% (0.42 0.02 0.02) = 0.030% QG1 VAL 80 - HN THR 96 10.97 +/- 1.35 0.611% * 0.7414% (0.10 0.02 0.02) = 0.018% QD1 LEU 67 - HN THR 96 11.28 +/- 0.87 0.530% * 0.8086% (0.11 0.02 0.02) = 0.017% QD1 LEU 67 - HN LEU 17 16.63 +/- 0.73 0.046% * 5.9017% (0.81 0.02 0.02) = 0.011% QG1 VAL 47 - HN LEU 17 16.80 +/- 0.80 0.039% * 6.1153% (0.84 0.02 0.02) = 0.010% QG1 VAL 47 - HN THR 96 12.16 +/- 0.81 0.266% * 0.8378% (0.12 0.02 0.02) = 0.009% QG2 VAL 80 - HN THR 96 11.02 +/- 1.32 0.512% * 0.2638% (0.04 0.02 0.02) = 0.005% QG2 VAL 125 - HN LEU 17 25.46 +/- 4.15 0.007% * 3.2824% (0.45 0.02 0.02) = 0.001% HG12 ILE 68 - HN THR 96 13.84 +/- 0.68 0.138% * 0.1497% (0.02 0.02 0.02) = 0.001% QG2 VAL 125 - HN ILE 19 22.54 +/- 3.20 0.012% * 1.7146% (0.24 0.02 0.02) = 0.001% HG12 ILE 68 - HN ILE 19 17.71 +/- 0.88 0.032% * 0.5707% (0.08 0.02 0.02) = 0.001% QG2 VAL 125 - HN THR 96 19.49 +/- 3.41 0.031% * 0.4497% (0.06 0.02 0.02) = 0.001% HG12 ILE 68 - HN LEU 17 23.31 +/- 0.70 0.006% * 1.0926% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 19 31.08 +/- 3.74 0.001% * 2.9227% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LEU 17 35.49 +/- 3.85 0.001% * 5.5952% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 19 26.67 +/- 2.68 0.004% * 0.7256% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 96 22.59 +/- 2.96 0.011% * 0.1903% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LEU 17 32.40 +/- 2.60 0.001% * 1.3890% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN THR 96 30.73 +/- 3.00 0.001% * 0.7666% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 214 (1.60, 8.96, 124.53 ppm): 27 chemical-shift based assignments, quality = 0.2, support = 0.739, residual support = 1.81: HB3 LYS+ 32 - HN ILE 19 5.24 +/- 0.15 70.628% * 50.8726% (0.20 0.75 1.83) = 98.578% kept HD3 LYS+ 32 - HN ILE 19 7.50 +/- 0.40 8.529% * 2.3487% (0.35 0.02 1.83) = 0.550% HG LEU 43 - HN ILE 19 7.15 +/- 0.83 13.875% * 0.8993% (0.13 0.02 0.02) = 0.342% HB3 LYS+ 32 - HN LEU 17 8.93 +/- 0.39 2.986% * 3.7787% (0.57 0.02 0.02) = 0.310% HD3 LYS+ 32 - HN LEU 17 11.10 +/- 0.41 0.803% * 6.5421% (0.98 0.02 0.02) = 0.144% HG LEU 43 - HN LEU 17 12.70 +/- 1.17 0.413% * 2.5049% (0.37 0.02 0.02) = 0.028% HB ILE 68 - HN THR 96 11.43 +/- 0.53 0.679% * 0.4750% (0.07 0.02 0.02) = 0.009% HG LEU 43 - HN THR 96 11.78 +/- 0.62 0.572% * 0.4750% (0.07 0.02 0.02) = 0.007% HG LEU 23 - HN ILE 19 13.25 +/- 0.96 0.306% * 0.6662% (0.10 0.02 0.02) = 0.006% HB3 LYS+ 32 - HN THR 96 13.39 +/- 0.27 0.255% * 0.7165% (0.11 0.02 0.02) = 0.005% HG LEU 23 - HN THR 96 12.84 +/- 1.21 0.395% * 0.3519% (0.05 0.02 0.02) = 0.004% HD3 LYS+ 32 - HN THR 96 15.39 +/- 0.56 0.112% * 1.2405% (0.19 0.02 0.02) = 0.004% HB ILE 68 - HN ILE 19 15.54 +/- 0.55 0.108% * 0.8993% (0.13 0.02 0.02) = 0.003% HG3 LYS+ 78 - HN LEU 17 21.92 +/- 1.05 0.014% * 4.3176% (0.65 0.02 0.02) = 0.002% HG12 ILE 101 - HN ILE 19 16.82 +/- 0.61 0.066% * 0.8174% (0.12 0.02 0.02) = 0.001% HG LEU 23 - HN LEU 17 20.18 +/- 1.14 0.023% * 1.8557% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN ILE 19 19.49 +/- 0.95 0.028% * 1.5501% (0.23 0.02 0.02) = 0.001% HB ILE 68 - HN LEU 17 21.06 +/- 0.47 0.017% * 2.5049% (0.37 0.02 0.02) = 0.001% HG12 ILE 101 - HN THR 96 16.10 +/- 0.95 0.088% * 0.4317% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN THR 96 22.11 +/- 3.10 0.018% * 1.1972% (0.18 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN THR 96 19.93 +/- 1.33 0.025% * 0.8187% (0.12 0.02 0.02) = 0.001% HG12 ILE 101 - HN LEU 17 23.88 +/- 0.66 0.008% * 2.2766% (0.34 0.02 0.02) = 0.000% HB VAL 122 - HN THR 96 19.66 +/- 2.10 0.031% * 0.4750% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 19 26.15 +/- 2.60 0.005% * 2.2667% (0.34 0.02 0.02) = 0.000% HB VAL 122 - HN LEU 17 27.40 +/- 2.40 0.004% * 2.5049% (0.37 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LEU 17 31.85 +/- 2.61 0.002% * 6.3136% (0.94 0.02 0.02) = 0.000% HB VAL 122 - HN ILE 19 23.11 +/- 1.92 0.011% * 0.8993% (0.13 0.02 0.02) = 0.000% Reference assignment not found: HB3 LEU 17 - HN THR 96 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 215 (0.93, 8.58, 124.50 ppm): 14 chemical-shift based assignments, quality = 0.484, support = 4.28, residual support = 30.0: * QG2 VAL 73 - HN VAL 73 2.50 +/- 0.45 98.267% * 92.4690% (0.48 4.28 30.03) = 99.986% kept HG12 ILE 68 - HN VAL 73 5.92 +/- 1.03 1.171% * 0.8692% (0.98 0.02 16.81) = 0.011% HG3 LYS+ 110 - HN VAL 73 9.40 +/- 1.81 0.148% * 0.8388% (0.94 0.02 0.02) = 0.001% QD1 LEU 67 - HN VAL 73 6.88 +/- 0.24 0.364% * 0.1974% (0.22 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN VAL 73 11.31 +/- 0.96 0.018% * 0.8692% (0.98 0.02 0.02) = 0.000% QG2 VAL 80 - HN VAL 73 14.95 +/- 1.24 0.003% * 0.7692% (0.86 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 73 11.53 +/- 0.51 0.016% * 0.1368% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - HN VAL 73 16.01 +/- 1.14 0.002% * 0.8186% (0.92 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 73 16.72 +/- 1.54 0.002% * 0.8558% (0.96 0.02 0.02) = 0.000% QD1 LEU 17 - HN VAL 73 17.86 +/- 0.77 0.001% * 0.8388% (0.94 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 73 13.85 +/- 0.78 0.005% * 0.1553% (0.17 0.02 0.02) = 0.000% QG2 VAL 62 - HN VAL 73 17.47 +/- 0.75 0.001% * 0.5378% (0.60 0.02 0.02) = 0.000% QG2 ILE 29 - HN VAL 73 17.82 +/- 0.70 0.001% * 0.3976% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 73 18.77 +/- 2.53 0.001% * 0.2465% (0.28 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 216 (4.57, 8.58, 124.50 ppm): 5 chemical-shift based assignments, quality = 0.644, support = 4.66, residual support = 21.5: * O HA LYS+ 72 - HN VAL 73 2.29 +/- 0.04 99.998% * 98.5736% (0.64 4.66 21.52) = 100.000% kept HA LYS+ 78 - HN VAL 73 15.33 +/- 0.97 0.001% * 0.6529% (0.99 0.02 0.02) = 0.000% HA LEU 17 - HN VAL 73 23.59 +/- 0.75 0.000% * 0.2232% (0.34 0.02 0.02) = 0.000% HA ASP- 25 - HN VAL 73 20.89 +/- 0.86 0.000% * 0.1010% (0.15 0.02 0.02) = 0.000% HA LYS+ 55 - HN VAL 73 27.58 +/- 0.93 0.000% * 0.4494% (0.68 0.02 0.02) = 0.000% Distance limit 4.77 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 = 3.29, residual support = 30.0: * O HB VAL 73 - HN VAL 73 3.27 +/- 0.55 91.933% * 83.6994% (0.25 3.29 30.03) = 99.908% kept HG2 PRO 112 - HN VAL 73 5.51 +/- 0.68 7.340% * 0.7845% (0.38 0.02 2.55) = 0.075% HB2 GLU- 75 - HN VAL 73 8.02 +/- 0.62 0.632% * 1.9672% (0.96 0.02 0.02) = 0.016% HB3 GLU- 109 - HN VAL 73 12.24 +/- 1.38 0.068% * 1.3186% (0.64 0.02 0.02) = 0.001% HG3 PRO 116 - HN VAL 73 17.84 +/- 3.30 0.008% * 1.6322% (0.80 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 73 17.91 +/- 3.14 0.007% * 1.4802% (0.72 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 73 22.27 +/- 3.47 0.005% * 0.4034% (0.20 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 73 23.45 +/- 1.09 0.001% * 2.0204% (0.99 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 73 18.99 +/- 0.88 0.003% * 0.4538% (0.22 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 73 20.97 +/- 0.95 0.002% * 0.7650% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 73 28.12 +/- 0.78 0.000% * 2.0339% (0.99 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 73 32.17 +/- 2.17 0.000% * 1.4802% (0.72 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 73 33.14 +/- 1.14 0.000% * 1.5578% (0.76 0.02 0.02) = 0.000% HB3 GLU- 56 - HN VAL 73 28.96 +/- 1.31 0.000% * 0.4034% (0.20 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 219 (1.82, 8.58, 124.50 ppm): 12 chemical-shift based assignments, quality = 0.0894, support = 2.63, residual support = 11.0: HB3 LYS+ 72 - HN VAL 73 3.26 +/- 0.31 79.963% * 20.1690% (0.17 5.12 21.52) = 51.310% kept * HD3 LYS+ 72 - HN VAL 73 4.77 +/- 1.09 19.761% * 77.4462% (0.86 3.97 21.52) = 48.688% HB2 LYS+ 66 - HN VAL 73 9.94 +/- 0.58 0.106% * 0.2188% (0.48 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN VAL 73 10.98 +/- 1.13 0.074% * 0.2365% (0.52 0.02 0.02) = 0.001% HB2 GLU- 109 - HN VAL 73 12.74 +/- 1.67 0.046% * 0.3435% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN VAL 73 14.18 +/- 2.18 0.018% * 0.4338% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN VAL 73 13.73 +/- 1.57 0.020% * 0.0890% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 73 19.64 +/- 2.42 0.003% * 0.4406% (0.98 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 73 19.11 +/- 2.66 0.003% * 0.3754% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN VAL 73 17.28 +/- 1.13 0.004% * 0.0890% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN VAL 73 20.23 +/- 0.56 0.001% * 0.0890% (0.20 0.02 0.02) = 0.000% HB2 PRO 104 - HN VAL 73 22.30 +/- 2.83 0.001% * 0.0694% (0.15 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 220 (4.17, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 4.12, residual support = 30.0: * O HA VAL 73 - HN VAL 73 2.90 +/- 0.02 99.994% * 97.6997% (0.76 4.12 30.03) = 100.000% kept HA VAL 87 - HN VAL 73 17.49 +/- 1.10 0.002% * 0.3766% (0.60 0.02 0.02) = 0.000% HB THR 106 - HN VAL 73 20.74 +/- 1.72 0.001% * 0.5873% (0.94 0.02 0.02) = 0.000% HA VAL 105 - HN VAL 73 20.77 +/- 1.52 0.001% * 0.5873% (0.94 0.02 0.02) = 0.000% HB2 SER 88 - HN VAL 73 19.62 +/- 1.64 0.001% * 0.1548% (0.25 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 73 24.73 +/- 1.31 0.000% * 0.5942% (0.95 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 = 0.313, support = 2.71, residual support = 12.9: * HG3 LYS+ 72 - HN VAL 73 4.08 +/- 0.79 55.696% * 53.9969% (0.52 4.54 21.52) = 59.844% kept HB2 LYS+ 72 - HN VAL 73 4.26 +/- 0.14 44.208% * 45.6480% (0.41 4.91 21.52) = 40.156% HD3 LYS+ 108 - HN VAL 73 14.51 +/- 2.33 0.047% * 0.1397% (0.31 0.02 0.02) = 0.000% QG2 THR 24 - HN VAL 73 13.62 +/- 1.13 0.047% * 0.1258% (0.28 0.02 0.02) = 0.000% HG13 ILE 29 - HN VAL 73 23.17 +/- 1.25 0.002% * 0.0896% (0.20 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 = 0.507, support = 0.0168, residual support = 0.0168: HA VAL 99 - HN VAL 73 11.53 +/- 0.67 88.239% * 13.0659% (0.60 0.02 0.02) = 83.933% kept HA THR 39 - HN VAL 73 19.73 +/- 1.07 3.896% * 19.3196% (0.89 0.02 0.02) = 5.479% HA LYS+ 20 - HN VAL 73 19.82 +/- 0.56 3.496% * 21.1155% (0.98 0.02 0.02) = 5.374% HA THR 61 - HN VAL 73 20.20 +/- 0.87 3.166% * 16.4631% (0.76 0.02 0.02) = 3.795% HA2 GLY 30 - HN VAL 73 25.69 +/- 0.57 0.735% * 20.3779% (0.94 0.02 0.02) = 1.090% HA GLN 16 - HN VAL 73 27.86 +/- 0.80 0.468% * 9.6580% (0.45 0.02 0.02) = 0.329% Distance limit 5.50 A violated in 20 structures by 6.03 A, eliminated. Peak unassigned. Peak 225 (8.73, 8.74, 124.39 ppm): 1 diagonal assignment: * HN GLU- 56 - HN GLU- 56 (0.87) kept Peak 226 (4.51, 8.74, 124.39 ppm): 6 chemical-shift based assignments, quality = 0.635, support = 0.0147, residual support = 0.0147: HB THR 46 - HN GLU- 56 12.72 +/- 1.17 42.326% * 26.4985% (0.87 0.02 0.02) = 73.295% kept HA ALA 103 - HN GLU- 56 12.13 +/- 1.65 53.975% * 6.8011% (0.22 0.02 0.02) = 23.989% HA SER 77 - HN GLU- 56 23.60 +/- 1.92 1.014% * 17.2951% (0.57 0.02 0.02) = 1.147% HB THR 79 - HN GLU- 56 27.32 +/- 0.94 0.402% * 27.3967% (0.90 0.02 0.02) = 0.719% HA LYS+ 32 - HN GLU- 56 21.29 +/- 1.41 2.104% * 4.7135% (0.15 0.02 0.02) = 0.648% HA CYS 123 - HN GLU- 56 32.11 +/- 2.24 0.179% * 17.2951% (0.57 0.02 0.02) = 0.202% Reference assignment not found: HA LYS+ 55 - HN GLU- 56 Distance limit 5.28 A violated in 20 structures by 7.44 A, eliminated. Peak unassigned. Peak 227 (1.96, 8.74, 124.39 ppm): 12 chemical-shift based assignments, quality = 0.646, support = 2.93, residual support = 9.76: * HB3 LYS+ 55 - HN GLU- 56 2.94 +/- 0.85 99.913% * 93.4475% (0.65 2.93 9.76) = 99.999% kept HG3 PRO 104 - HN GLU- 56 13.63 +/- 2.49 0.076% * 0.7164% (0.73 0.02 0.02) = 0.001% HG3 PRO 31 - HN GLU- 56 19.86 +/- 1.33 0.004% * 0.6777% (0.69 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 56 23.57 +/- 2.51 0.001% * 0.9843% (1.00 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 56 24.89 +/- 1.47 0.001% * 0.7899% (0.80 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 56 28.20 +/- 4.49 0.001% * 0.9332% (0.94 0.02 0.02) = 0.000% HB2 GLU- 75 - HN GLU- 56 23.73 +/- 1.01 0.001% * 0.4423% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 56 23.49 +/- 2.78 0.002% * 0.2460% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 56 24.94 +/- 0.99 0.001% * 0.4202% (0.43 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 56 31.84 +/- 1.46 0.000% * 0.9521% (0.96 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 56 28.56 +/- 4.39 0.000% * 0.1952% (0.20 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 56 36.24 +/- 1.79 0.000% * 0.1952% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 228 (2.32, 8.74, 124.39 ppm): 7 chemical-shift based assignments, quality = 0.576, support = 0.02, residual support = 0.02: HA1 GLY 58 - HN GLU- 56 6.24 +/- 0.49 99.887% * 12.1673% (0.58 0.02 0.02) = 99.867% kept HG2 PRO 112 - HN GLU- 56 24.94 +/- 0.99 0.027% * 18.4822% (0.88 0.02 0.02) = 0.041% HB2 TYR 83 - HN GLU- 56 26.97 +/- 0.79 0.016% * 19.4562% (0.92 0.02 0.02) = 0.026% HB3 PRO 35 - HN GLU- 56 28.41 +/- 1.29 0.014% * 20.9292% (0.99 0.02 0.02) = 0.024% HB3 PRO 86 - HN GLU- 56 28.24 +/- 1.86 0.015% * 17.6047% (0.83 0.02 0.02) = 0.021% HB3 PRO 116 - HN GLU- 56 27.58 +/- 4.35 0.028% * 7.1894% (0.34 0.02 0.02) = 0.017% HB2 PRO 86 - HN GLU- 56 28.50 +/- 1.91 0.013% * 4.1710% (0.20 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 18 structures by 0.75 A, eliminated. Peak unassigned. Peak 229 (2.11, 8.74, 124.39 ppm): 16 chemical-shift based assignments, quality = 0.199, support = 0.0185, residual support = 0.0185: HA1 GLY 58 - HN GLU- 56 6.24 +/- 0.49 97.353% * 2.2975% (0.21 0.02 0.02) = 92.740% kept HG3 GLU- 64 - HN GLU- 56 15.56 +/- 1.12 0.433% * 9.1476% (0.85 0.02 0.02) = 1.642% HG2 GLU- 45 - HN GLU- 56 15.57 +/- 0.83 0.473% * 5.6261% (0.53 0.02 0.02) = 1.102% HB VAL 105 - HN GLU- 56 16.81 +/- 2.16 0.335% * 7.7651% (0.73 0.02 0.02) = 1.080% HB VAL 65 - HN GLU- 56 17.06 +/- 1.68 0.290% * 7.7651% (0.73 0.02 0.02) = 0.932% HG2 GLU- 64 - HN GLU- 56 15.72 +/- 1.48 0.422% * 5.1471% (0.48 0.02 0.02) = 0.900% HB3 LEU 43 - HN GLU- 56 18.81 +/- 1.07 0.171% * 10.6698% (1.00 0.02 0.02) = 0.755% HB2 ASP- 28 - HN GLU- 56 16.70 +/- 1.21 0.339% * 2.6664% (0.25 0.02 0.02) = 0.374% HB3 GLU- 75 - HN GLU- 56 22.80 +/- 0.95 0.044% * 10.2874% (0.96 0.02 0.02) = 0.187% HG2 PRO 112 - HN GLU- 56 24.94 +/- 0.99 0.026% * 9.1785% (0.86 0.02 0.02) = 0.099% HB2 LYS+ 110 - HN GLU- 56 23.87 +/- 2.07 0.038% * 3.3005% (0.31 0.02 0.02) = 0.051% HD3 LYS+ 110 - HN GLU- 56 24.72 +/- 3.24 0.041% * 2.6664% (0.25 0.02 0.02) = 0.046% HB VAL 87 - HN GLU- 56 29.50 +/- 1.57 0.010% * 10.1156% (0.94 0.02 0.02) = 0.044% HB3 PRO 35 - HN GLU- 56 28.41 +/- 1.29 0.013% * 3.7274% (0.35 0.02 0.02) = 0.021% HB2 MET 118 - HN GLU- 56 31.79 +/- 3.26 0.008% * 5.6261% (0.53 0.02 0.02) = 0.019% HB VAL 125 - HN GLU- 56 34.08 +/- 2.91 0.005% * 4.0134% (0.37 0.02 0.02) = 0.008% Reference assignment not found: HG3 GLU- 56 - HN GLU- 56 Distance limit 5.50 A violated in 18 structures by 0.75 A, eliminated. Peak unassigned. Peak 230 (4.25, 8.74, 124.39 ppm): 24 chemical-shift based assignments, quality = 0.996, support = 1.49, residual support = 1.47: * O HA GLU- 56 - HN GLU- 56 2.72 +/- 0.22 90.306% * 85.3012% (1.00 1.49 1.47) = 99.930% kept HA PRO 52 - HN GLU- 56 4.66 +/- 0.77 5.252% * 0.5140% (0.45 0.02 0.02) = 0.035% HA GLU- 54 - HN GLU- 56 5.16 +/- 0.75 3.500% * 0.6491% (0.57 0.02 0.02) = 0.029% HA SER 49 - HN GLU- 56 6.62 +/- 0.49 0.500% * 0.3539% (0.31 0.02 0.02) = 0.002% HA PRO 59 - HN GLU- 56 9.02 +/- 1.11 0.162% * 0.9576% (0.83 0.02 0.02) = 0.002% HD3 PRO 59 - HN GLU- 56 8.36 +/- 0.68 0.141% * 0.5140% (0.45 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 56 8.26 +/- 0.68 0.133% * 0.3341% (0.29 0.02 0.02) = 0.001% HA VAL 65 - HN GLU- 56 16.38 +/- 0.99 0.002% * 0.6032% (0.53 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 56 18.43 +/- 0.85 0.001% * 0.9576% (0.83 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 56 18.07 +/- 0.88 0.001% * 0.4303% (0.37 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 56 23.15 +/- 1.98 0.000% * 1.1465% (1.00 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 56 22.55 +/- 0.84 0.000% * 0.9945% (0.87 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 56 23.34 +/- 2.03 0.000% * 0.6491% (0.57 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 56 26.46 +/- 1.30 0.000% * 1.1439% (1.00 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 56 23.96 +/- 1.15 0.000% * 0.4713% (0.41 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 56 23.22 +/- 1.14 0.000% * 0.3188% (0.28 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 56 30.19 +/- 2.82 0.000% * 1.1465% (1.00 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 56 23.93 +/- 2.34 0.000% * 0.2008% (0.17 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 56 28.18 +/- 1.48 0.000% * 0.5140% (0.45 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 56 30.07 +/- 1.24 0.000% * 0.5140% (0.45 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 56 34.13 +/- 1.51 0.000% * 1.1238% (0.98 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 56 28.75 +/- 1.50 0.000% * 0.2859% (0.25 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 56 34.65 +/- 1.75 0.000% * 0.6491% (0.57 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 56 30.00 +/- 1.21 0.000% * 0.2269% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 231 (7.81, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 2.31, residual support = 9.76: * T HN LYS+ 55 - HN GLU- 56 2.99 +/- 0.54 99.975% * 98.2629% (0.99 2.31 9.76) = 100.000% kept HN THR 46 - HN GLU- 56 13.50 +/- 0.64 0.018% * 0.2927% (0.34 0.02 0.02) = 0.000% T HN LYS+ 63 - HN GLU- 56 16.33 +/- 0.81 0.006% * 0.3528% (0.41 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 56 28.73 +/- 1.23 0.000% * 0.7695% (0.90 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 56 28.98 +/- 1.43 0.000% * 0.3220% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.31, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 2.21, residual support = 9.76: * HB2 LYS+ 55 - HN GLU- 56 3.61 +/- 0.56 98.865% * 97.3229% (0.73 2.21 9.76) = 99.990% kept QB ALA 103 - HN GLU- 56 10.28 +/- 1.28 0.421% * 1.1455% (0.94 0.02 0.02) = 0.005% QG2 THR 46 - HN GLU- 56 10.06 +/- 0.83 0.460% * 0.9254% (0.76 0.02 0.02) = 0.004% HG13 ILE 101 - HN GLU- 56 10.98 +/- 0.90 0.254% * 0.3367% (0.28 0.02 0.02) = 0.001% HG2 LYS+ 81 - HN GLU- 56 31.77 +/- 1.28 0.000% * 0.2696% (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 = 17.0: O QB ALA 42 - HN ALA 42 2.18 +/- 0.05 99.975% * 96.4856% (0.69 3.63 17.01) = 100.000% kept HB ILE 19 - HN ALA 42 9.44 +/- 0.50 0.016% * 0.1928% (0.25 0.02 0.02) = 0.000% HG12 ILE 29 - HN ALA 42 13.66 +/- 1.14 0.002% * 0.5312% (0.69 0.02 0.02) = 0.000% HG13 ILE 29 - HN ALA 42 14.55 +/- 1.15 0.001% * 0.6709% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ALA 42 14.00 +/- 1.37 0.002% * 0.3179% (0.41 0.02 0.02) = 0.000% HG LEU 17 - HN ALA 42 12.94 +/- 0.66 0.002% * 0.2150% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 42 14.84 +/- 2.10 0.002% * 0.2638% (0.34 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 42 18.77 +/- 0.72 0.000% * 0.7316% (0.94 0.02 0.02) = 0.000% HB3 LEU 90 - HN ALA 42 18.50 +/- 1.18 0.000% * 0.5910% (0.76 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 43 - HN ALA 42 Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 234 (7.72, 7.73, 124.20 ppm): 1 diagonal assignment: * HN ALA 42 - HN ALA 42 (0.92) kept Peak 235 (3.81, 7.73, 124.20 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 1.84, residual support = 12.5: * HB3 SER 41 - HN ALA 42 3.58 +/- 0.42 99.972% * 96.8403% (1.00 1.84 12.46) = 100.000% kept HD3 PRO 86 - HN ALA 42 15.80 +/- 1.20 0.017% * 0.8436% (0.80 0.02 0.02) = 0.000% HD3 PRO 112 - HN ALA 42 19.22 +/- 1.17 0.006% * 0.9966% (0.94 0.02 0.02) = 0.000% HD3 PRO 116 - HN ALA 42 22.57 +/- 3.87 0.003% * 0.7651% (0.73 0.02 0.02) = 0.000% HA2 GLY 92 - HN ALA 42 21.62 +/- 0.43 0.003% * 0.5543% (0.53 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.22, 7.73, 124.20 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 3.25, residual support = 17.0: * O HA ALA 42 - HN ALA 42 2.87 +/- 0.01 99.953% * 94.7136% (0.73 3.25 17.01) = 100.000% kept HA GLU- 18 - HN ALA 42 12.59 +/- 0.51 0.014% * 0.6708% (0.83 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 42 13.05 +/- 0.58 0.012% * 0.4475% (0.56 0.02 0.02) = 0.000% HA SER 49 - HN ALA 42 13.80 +/- 0.36 0.008% * 0.6431% (0.80 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 42 14.26 +/- 0.80 0.007% * 0.4871% (0.61 0.02 0.02) = 0.000% HA GLU- 12 - HN ALA 42 19.01 +/- 2.18 0.001% * 0.7872% (0.98 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 42 17.25 +/- 0.77 0.002% * 0.2233% (0.28 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 42 20.79 +/- 0.69 0.001% * 0.4225% (0.53 0.02 0.02) = 0.000% HA GLU- 10 - HN ALA 42 22.45 +/- 1.44 0.000% * 0.4225% (0.53 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 42 25.65 +/- 1.46 0.000% * 0.7597% (0.94 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 42 25.86 +/- 1.89 0.000% * 0.4225% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 237 (8.16, 7.73, 124.20 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 3.0, residual support = 12.5: * T HN SER 41 - HN ALA 42 2.64 +/- 0.07 99.983% * 99.2703% (1.00 3.00 12.46) = 100.000% kept HN SER 77 - HN ALA 42 12.14 +/- 0.99 0.012% * 0.4291% (0.65 0.02 0.02) = 0.000% HN ALA 33 - HN ALA 42 14.12 +/- 0.61 0.004% * 0.1162% (0.17 0.02 0.02) = 0.000% HN ASN 119 - HN ALA 42 20.52 +/- 2.97 0.001% * 0.1844% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.38, 7.73, 124.20 ppm): 13 chemical-shift based assignments, quality = 0.945, support = 2.3, residual support = 13.3: QG2 THR 39 - HN ALA 42 3.67 +/- 1.11 98.106% * 95.1120% (0.94 2.30 13.34) = 99.994% kept QB ALA 37 - HN ALA 42 8.90 +/- 0.21 1.046% * 0.1945% (0.22 0.02 0.02) = 0.002% HG2 LYS+ 78 - HN ALA 42 12.00 +/- 0.96 0.179% * 0.6997% (0.80 0.02 0.02) = 0.001% HG LEU 67 - HN ALA 42 11.40 +/- 1.45 0.342% * 0.3279% (0.37 0.02 0.02) = 0.001% HG13 ILE 68 - HN ALA 42 16.80 +/- 1.35 0.029% * 0.8738% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ALA 42 13.00 +/- 1.61 0.135% * 0.1729% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 42 14.88 +/- 0.64 0.046% * 0.3917% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 42 17.05 +/- 0.61 0.020% * 0.6678% (0.76 0.02 0.02) = 0.000% HB3 LEU 17 - HN ALA 42 15.37 +/- 0.50 0.042% * 0.2429% (0.28 0.02 0.02) = 0.000% QB ALA 93 - HN ALA 42 17.20 +/- 0.41 0.020% * 0.3592% (0.41 0.02 0.02) = 0.000% QB ALA 11 - HN ALA 42 19.06 +/- 1.39 0.012% * 0.4253% (0.49 0.02 0.02) = 0.000% HG13 ILE 100 - HN ALA 42 18.71 +/- 1.24 0.012% * 0.3592% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 42 19.19 +/- 1.14 0.010% * 0.1729% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.94, residual support = 20.9: * T HN LEU 43 - HN ALA 42 2.40 +/- 0.06 100.000% * 99.5924% (0.80 3.94 20.87) = 100.000% kept HN LYS+ 72 - HN ALA 42 19.99 +/- 1.08 0.000% * 0.2828% (0.45 0.02 0.02) = 0.000% HN MET 126 - HN ALA 42 27.18 +/- 4.87 0.000% * 0.1248% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.93, residual support = 13.3: * T HN THR 39 - HN ALA 42 4.43 +/- 0.27 94.728% * 98.3297% (0.99 2.93 13.34) = 99.962% kept HN VAL 80 - HN ALA 42 7.65 +/- 0.87 5.106% * 0.6762% (1.00 0.02 0.02) = 0.037% HN LYS+ 20 - HN ALA 42 13.16 +/- 0.57 0.156% * 0.3299% (0.49 0.02 0.02) = 0.001% HN VAL 73 - HN ALA 42 20.70 +/- 0.93 0.010% * 0.6642% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 241 (8.45, 8.47, 124.23 ppm): 2 diagonal assignments: * HN GLU- 107 - HN GLU- 107 (0.80) kept HN GLU- 18 - HN GLU- 18 (0.07) Peak 242 (4.29, 8.47, 124.23 ppm): 48 chemical-shift based assignments, quality = 0.984, support = 1.17, residual support = 3.69: * O HA THR 106 - HN GLU- 107 2.17 +/- 0.04 65.034% * 78.0913% (0.99 1.17 3.70) = 99.816% kept HA VAL 94 - HN GLU- 18 2.43 +/- 0.10 34.008% * 0.2661% (0.20 0.02 39.00) = 0.178% HA LEU 90 - HN GLU- 18 4.97 +/- 0.72 0.615% * 0.4051% (0.30 0.02 0.02) = 0.005% HA ALA 93 - HN GLU- 18 5.40 +/- 0.13 0.281% * 0.1561% (0.12 0.02 0.02) = 0.001% HA LEU 90 - HN GLU- 10 9.84 +/- 1.98 0.028% * 0.4958% (0.37 0.02 0.02) = 0.000% HA ASP- 36 - HN GLU- 18 8.59 +/- 0.17 0.017% * 0.4785% (0.35 0.02 0.02) = 0.000% HA ALA 93 - HN GLU- 10 13.11 +/- 2.40 0.005% * 0.1911% (0.14 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 18 11.85 +/- 1.29 0.003% * 0.2462% (0.18 0.02 0.02) = 0.000% HA ASP- 36 - HN GLU- 10 14.47 +/- 2.08 0.001% * 0.5858% (0.43 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 10 14.63 +/- 1.83 0.001% * 0.3258% (0.24 0.02 0.02) = 0.000% HA CYS 121 - HN GLU- 107 17.76 +/- 2.02 0.000% * 1.3398% (0.99 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 107 17.46 +/- 2.13 0.000% * 0.9751% (0.72 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 107 16.09 +/- 1.32 0.000% * 0.6536% (0.48 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 18 13.51 +/- 0.49 0.001% * 0.2462% (0.18 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 107 16.37 +/- 1.88 0.000% * 0.5520% (0.41 0.02 0.02) = 0.000% HB3 CYS 121 - HN GLU- 107 18.99 +/- 2.26 0.000% * 1.2702% (0.94 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 18 14.95 +/- 1.12 0.001% * 0.2462% (0.18 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 107 15.94 +/- 2.21 0.001% * 0.2352% (0.17 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 17.05 +/- 1.67 0.000% * 0.2072% (0.15 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 10 20.63 +/- 2.14 0.000% * 0.3014% (0.22 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 107 23.23 +/- 1.43 0.000% * 0.6536% (0.48 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 18 19.89 +/- 0.98 0.000% * 0.2080% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 18 20.96 +/- 0.77 0.000% * 0.2462% (0.18 0.02 0.02) = 0.000% HA CYS 121 - HN GLU- 18 24.51 +/- 1.14 0.000% * 0.5047% (0.37 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 10 22.95 +/- 1.89 0.000% * 0.3014% (0.22 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 18 21.99 +/- 1.26 0.000% * 0.2462% (0.18 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 107 26.65 +/- 1.85 0.000% * 0.6536% (0.48 0.02 0.02) = 0.000% HB3 CYS 121 - HN GLU- 18 25.33 +/- 1.06 0.000% * 0.4785% (0.35 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 107 27.77 +/- 2.00 0.000% * 0.6536% (0.48 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 107 27.61 +/- 1.31 0.000% * 0.6536% (0.48 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 10 24.93 +/- 1.84 0.000% * 0.3014% (0.22 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 18 25.62 +/- 1.58 0.000% * 0.3673% (0.27 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 20.61 +/- 0.79 0.000% * 0.0781% (0.06 0.02 0.02) = 0.000% HA ASP- 36 - HN GLU- 107 34.20 +/- 1.58 0.000% * 1.2702% (0.94 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 107 31.84 +/- 1.67 0.000% * 0.7065% (0.52 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 18 23.63 +/- 0.80 0.000% * 0.0886% (0.07 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 107 36.49 +/- 1.60 0.000% * 1.0752% (0.80 0.02 0.02) = 0.000% HA CYS 121 - HN GLU- 10 34.70 +/- 2.34 0.000% * 0.6178% (0.46 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 18 33.77 +/- 1.04 0.000% * 0.5014% (0.37 0.02 0.02) = 0.000% HB3 CYS 121 - HN GLU- 10 35.17 +/- 2.42 0.000% * 0.5858% (0.43 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 10 32.38 +/- 1.89 0.000% * 0.3014% (0.22 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 10 31.73 +/- 1.35 0.000% * 0.2546% (0.19 0.02 0.02) = 0.000% HA ALA 93 - HN GLU- 107 35.03 +/- 1.99 0.000% * 0.4145% (0.31 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 10 35.78 +/- 2.82 0.000% * 0.4496% (0.33 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 10 34.33 +/- 1.97 0.000% * 0.3014% (0.22 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 10 31.66 +/- 1.59 0.000% * 0.0955% (0.07 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 10 46.03 +/- 1.78 0.000% * 0.6137% (0.45 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 10 34.99 +/- 1.45 0.000% * 0.1084% (0.08 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.88, 8.47, 124.23 ppm): 30 chemical-shift based assignments, quality = 0.336, support = 6.19, residual support = 45.4: HG2 GLU- 18 - HN GLU- 18 2.80 +/- 0.58 90.061% * 91.6701% (0.34 6.19 45.37) = 99.986% kept HB VAL 94 - HN GLU- 18 4.60 +/- 0.50 8.112% * 0.0735% (0.08 0.02 39.00) = 0.007% HB3 GLN 16 - HN GLU- 18 5.89 +/- 0.08 1.518% * 0.2960% (0.34 0.02 0.02) = 0.005% HB3 GLN 16 - HN GLU- 10 8.45 +/- 0.83 0.181% * 0.3623% (0.41 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLU- 107 10.43 +/- 1.31 0.078% * 0.2436% (0.28 0.02 0.02) = 0.000% HG2 GLU- 18 - HN GLU- 10 12.61 +/- 1.38 0.016% * 0.3623% (0.41 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 107 14.81 +/- 1.65 0.008% * 0.4481% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 107 19.07 +/- 3.63 0.004% * 0.8287% (0.94 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 107 14.88 +/- 1.32 0.007% * 0.2088% (0.24 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 107 19.91 +/- 3.53 0.002% * 0.6018% (0.68 0.02 0.02) = 0.000% HB VAL 94 - HN GLU- 10 16.07 +/- 1.96 0.006% * 0.0899% (0.10 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLU- 107 19.93 +/- 1.44 0.001% * 0.4609% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 107 19.61 +/- 3.05 0.002% * 0.1352% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLU- 18 18.95 +/- 0.77 0.001% * 0.1736% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 18 27.43 +/- 3.53 0.000% * 0.3122% (0.35 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 18 28.52 +/- 3.09 0.000% * 0.2267% (0.26 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 18 25.78 +/- 0.83 0.000% * 0.1688% (0.19 0.02 0.02) = 0.000% HG2 GLU- 18 - HN GLU- 107 34.46 +/- 1.50 0.000% * 0.7857% (0.89 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 18 23.91 +/- 0.80 0.000% * 0.0787% (0.09 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 18 24.92 +/- 0.79 0.000% * 0.0918% (0.10 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLU- 10 31.12 +/- 2.02 0.000% * 0.2125% (0.24 0.02 0.02) = 0.000% HB3 GLN 16 - HN GLU- 107 38.51 +/- 1.31 0.000% * 0.7857% (0.89 0.02 0.02) = 0.000% HB VAL 94 - HN GLU- 107 31.37 +/- 1.74 0.000% * 0.1950% (0.22 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 10 37.88 +/- 4.55 0.000% * 0.2775% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 10 37.12 +/- 3.95 0.000% * 0.3821% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 18 27.58 +/- 1.56 0.000% * 0.0509% (0.06 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 10 36.53 +/- 2.09 0.000% * 0.2066% (0.23 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 10 34.90 +/- 1.84 0.000% * 0.0963% (0.11 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 10 37.36 +/- 1.76 0.000% * 0.1123% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 10 38.20 +/- 2.22 0.000% * 0.0623% (0.07 0.02 0.02) = 0.000% Reference assignment not found: HB2 GLU- 10 - HN GLU- 10 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.81, 8.47, 124.23 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 LEU 23 - HN GLU- 107 18.95 +/- 2.46 20.228% * 25.0338% (0.83 0.02 0.02) = 36.615% HB THR 39 - HN GLU- 18 16.07 +/- 0.42 43.916% * 11.0671% (0.37 0.02 0.02) = 35.143% HA LEU 23 - HN GLU- 18 17.24 +/- 0.17 28.854% * 9.4308% (0.31 0.02 0.02) = 19.676% HB THR 39 - HN GLU- 10 24.46 +/- 1.88 4.056% * 13.5470% (0.45 0.02 0.02) = 3.973% HB THR 39 - HN GLU- 107 28.32 +/- 1.91 1.655% * 29.3774% (0.98 0.02 0.02) = 3.516% HA LEU 23 - HN GLU- 10 29.62 +/- 2.02 1.291% * 11.5440% (0.38 0.02 0.02) = 1.077% Reference assignment not found: HA GLU- 107 - HN GLU- 107 Peak unassigned. Peak 245 (2.22, 8.47, 124.23 ppm): 54 chemical-shift based assignments, quality = 0.373, support = 5.86, residual support = 45.2: HG3 GLU- 18 - HN GLU- 18 3.94 +/- 0.34 36.365% * 82.9342% (0.37 5.89 45.37) = 99.635% kept HG3 GLU- 10 - HN GLU- 10 3.69 +/- 0.62 51.691% * 0.1298% (0.17 0.02 13.49) = 0.222% HG3 GLU- 109 - HN GLU- 107 7.34 +/- 2.14 4.658% * 0.6724% (0.89 0.02 0.02) = 0.103% HG3 GLN 16 - HN GLU- 10 6.99 +/- 1.55 2.455% * 0.2237% (0.30 0.02 0.02) = 0.018% HB3 ASN 15 - HN GLU- 18 5.98 +/- 0.36 3.039% * 0.0704% (0.09 0.02 9.91) = 0.007% HG3 GLN 16 - HN GLU- 18 7.36 +/- 0.80 1.069% * 0.1827% (0.24 0.02 0.02) = 0.006% HG3 GLN 102 - HN GLU- 107 9.64 +/- 1.42 0.200% * 0.7236% (0.96 0.02 0.02) = 0.005% HG3 MET 97 - HN GLU- 18 11.10 +/- 0.47 0.074% * 0.2726% (0.36 0.02 0.02) = 0.001% HB3 ASN 15 - HN GLU- 10 10.65 +/- 1.88 0.179% * 0.0862% (0.11 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 107 14.32 +/- 1.71 0.022% * 0.6680% (0.89 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 18 11.46 +/- 0.27 0.057% * 0.2295% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 107 14.88 +/- 1.32 0.014% * 0.7498% (0.99 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 18 12.15 +/- 2.02 0.094% * 0.1060% (0.14 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 10 13.28 +/- 1.30 0.027% * 0.3450% (0.46 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 107 15.29 +/- 1.97 0.014% * 0.4347% (0.58 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 10 14.99 +/- 1.83 0.016% * 0.2809% (0.37 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 107 17.48 +/- 1.23 0.005% * 0.2850% (0.38 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 18 17.61 +/- 0.47 0.005% * 0.2818% (0.37 0.02 0.02) = 0.000% HG3 MET 97 - HN GLU- 107 22.59 +/- 1.68 0.001% * 0.7236% (0.96 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 107 25.86 +/- 5.07 0.001% * 0.6724% (0.89 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 107 25.05 +/- 0.82 0.001% * 0.7481% (0.99 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 107 25.16 +/- 1.71 0.001% * 0.6504% (0.86 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 18 21.09 +/- 1.20 0.001% * 0.2450% (0.33 0.02 0.02) = 0.000% HG3 MET 97 - HN GLU- 10 23.26 +/- 1.83 0.001% * 0.3337% (0.44 0.02 0.02) = 0.000% HG3 GLU- 56 - HN GLU- 107 24.10 +/- 2.08 0.001% * 0.3362% (0.45 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 107 24.07 +/- 2.17 0.001% * 0.2558% (0.34 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 18 23.91 +/- 0.80 0.001% * 0.2825% (0.37 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 107 25.95 +/- 5.23 0.001% * 0.2085% (0.28 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 18 24.82 +/- 0.73 0.001% * 0.2726% (0.36 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 18 24.65 +/- 0.92 0.001% * 0.2516% (0.33 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 18 22.59 +/- 0.93 0.001% * 0.1073% (0.14 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 18 24.32 +/- 0.99 0.001% * 0.1638% (0.22 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 10 28.53 +/- 1.14 0.000% * 0.3450% (0.46 0.02 0.02) = 0.000% HG3 GLU- 56 - HN GLU- 18 26.35 +/- 2.46 0.000% * 0.1266% (0.17 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 107 34.57 +/- 1.38 0.000% * 0.7481% (0.99 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 18 33.26 +/- 5.80 0.000% * 0.2533% (0.34 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 18 31.16 +/- 3.33 0.000% * 0.2533% (0.34 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 18 26.50 +/- 2.26 0.000% * 0.0963% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 10 32.11 +/- 2.32 0.000% * 0.2999% (0.40 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 107 37.20 +/- 1.55 0.000% * 0.6092% (0.81 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 10 34.90 +/- 1.84 0.000% * 0.3457% (0.46 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 10 41.06 +/- 8.09 0.000% * 0.3101% (0.41 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 10 36.42 +/- 1.22 0.000% * 0.3080% (0.41 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 10 37.22 +/- 1.85 0.000% * 0.3337% (0.44 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLU- 107 40.09 +/- 1.87 0.000% * 0.4850% (0.64 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 18 33.42 +/- 5.45 0.000% * 0.0785% (0.10 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 10 35.96 +/- 1.53 0.000% * 0.2005% (0.27 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 10 34.76 +/- 1.79 0.000% * 0.1314% (0.17 0.02 0.02) = 0.000% HG3 GLU- 56 - HN GLU- 10 37.42 +/- 3.38 0.000% * 0.1550% (0.21 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 107 37.83 +/- 1.71 0.000% * 0.1870% (0.25 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 10 43.02 +/- 3.56 0.000% * 0.3101% (0.41 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 10 41.21 +/- 7.76 0.000% * 0.0961% (0.13 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 10 37.56 +/- 3.10 0.000% * 0.1179% (0.16 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 107 44.02 +/- 2.65 0.000% * 0.2814% (0.37 0.02 0.02) = 0.000% Reference assignment not found: HG3 GLU- 107 - HN GLU- 107 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 246 (4.68, 8.47, 124.23 ppm): Eliminated by volume filter. No tentative assignment possible. 18 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ASN 89 - HN GLU- 18 7.29 +/- 1.26 26.488% * 6.5255% (0.37 0.02 0.02) = 42.155% HA GLN 16 - HN GLU- 18 6.01 +/- 0.07 54.918% * 2.9847% (0.17 0.02 0.02) = 39.975% HA GLN 16 - HN GLU- 10 7.95 +/- 1.31 16.842% * 3.6535% (0.21 0.02 0.02) = 15.007% HA ASN 89 - HN GLU- 10 12.99 +/- 2.47 1.112% * 7.9877% (0.45 0.02 0.02) = 2.166% HA TYR 83 - HN GLU- 18 16.40 +/- 1.25 0.152% * 5.5607% (0.31 0.02 0.02) = 0.206% HA VAL 99 - HN GLU- 107 17.26 +/- 1.72 0.122% * 5.4543% (0.31 0.02 0.02) = 0.163% HA LYS+ 120 - HN GLU- 107 18.82 +/- 2.54 0.088% * 5.4543% (0.31 0.02 0.02) = 0.117% HA VAL 99 - HN GLU- 18 16.21 +/- 0.29 0.144% * 2.0548% (0.12 0.02 0.02) = 0.072% HA THR 61 - HN GLU- 107 18.69 +/- 1.54 0.070% * 3.4972% (0.20 0.02 0.02) = 0.059% HA TYR 83 - HN GLU- 107 25.26 +/- 1.55 0.011% * 14.7607% (0.83 0.02 0.02) = 0.038% HA TYR 83 - HN GLU- 10 25.24 +/- 1.83 0.011% * 6.8067% (0.38 0.02 0.02) = 0.018% HA THR 61 - HN GLU- 18 22.00 +/- 0.81 0.023% * 1.3175% (0.07 0.02 0.02) = 0.008% HA ASN 89 - HN GLU- 107 34.64 +/- 2.69 0.002% * 17.3218% (0.98 0.02 0.02) = 0.007% HA LYS+ 120 - HN GLU- 18 26.54 +/- 2.60 0.009% * 2.0548% (0.12 0.02 0.02) = 0.005% HA VAL 99 - HN GLU- 10 28.73 +/- 1.87 0.005% * 2.5152% (0.14 0.02 0.02) = 0.003% HA GLN 16 - HN GLU- 107 39.01 +/- 1.51 0.001% * 7.9228% (0.45 0.02 0.02) = 0.001% HA LYS+ 120 - HN GLU- 10 36.34 +/- 2.97 0.001% * 2.5152% (0.14 0.02 0.02) = 0.001% HA THR 61 - HN GLU- 10 33.57 +/- 1.32 0.002% * 1.6127% (0.09 0.02 0.02) = 0.001% Peak unassigned. Peak 247 (2.03, 8.47, 124.23 ppm): 51 chemical-shift based assignments, quality = 0.0743, support = 3.48, residual support = 26.4: O HB2 GLU- 18 - HN GLU- 18 2.99 +/- 0.13 36.682% * 39.1216% (0.13 5.98 45.37) = 58.147% kept * O HB3 GLU- 107 - HN GLU- 107 3.28 +/- 0.31 23.492% * 43.2812% (0.60 1.40 1.24) = 41.197% O HB3 GLU- 10 - HN GLU- 10 3.01 +/- 0.44 39.221% * 0.4073% (0.40 0.02 13.49) = 0.647% HB3 PRO 31 - HN GLU- 18 6.41 +/- 0.38 0.412% * 0.3072% (0.30 0.02 0.02) = 0.005% HB3 LYS+ 110 - HN GLU- 107 9.40 +/- 1.31 0.066% * 0.9827% (0.96 0.02 0.02) = 0.003% HG3 PRO 86 - HN GLU- 18 10.84 +/- 1.84 0.028% * 0.3072% (0.30 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 17.07 +/- 4.27 0.006% * 0.5765% (0.56 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 18 12.14 +/- 1.06 0.009% * 0.3327% (0.33 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 18 10.10 +/- 0.37 0.025% * 0.0956% (0.09 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 107 14.88 +/- 1.32 0.003% * 0.6486% (0.63 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 18 11.09 +/- 1.82 0.023% * 0.0759% (0.07 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 15.05 +/- 1.57 0.003% * 0.5587% (0.55 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 10 12.80 +/- 1.86 0.011% * 0.1171% (0.11 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 107 14.38 +/- 1.50 0.004% * 0.3143% (0.31 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 107 18.22 +/- 1.44 0.001% * 0.9632% (0.94 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 107 15.29 +/- 1.97 0.003% * 0.2317% (0.23 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 10 14.78 +/- 1.57 0.004% * 0.1602% (0.16 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 18 16.74 +/- 0.66 0.001% * 0.3702% (0.36 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 18 15.49 +/- 0.64 0.002% * 0.2018% (0.20 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 10 18.38 +/- 1.70 0.001% * 0.3760% (0.37 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 107 21.04 +/- 4.29 0.001% * 0.2539% (0.25 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 10 19.71 +/- 3.42 0.001% * 0.3760% (0.37 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 107 25.98 +/- 1.12 0.000% * 0.9827% (0.96 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 107 28.11 +/- 3.67 0.000% * 0.8153% (0.80 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 10 20.09 +/- 3.23 0.001% * 0.0929% (0.09 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 18 22.32 +/- 0.72 0.000% * 0.2105% (0.21 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 107 26.05 +/- 1.14 0.000% * 0.5357% (0.52 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 18 24.71 +/- 1.03 0.000% * 0.3629% (0.35 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 18 23.91 +/- 0.80 0.000% * 0.2443% (0.24 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 107 29.45 +/- 1.49 0.000% * 0.8153% (0.80 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 10 27.19 +/- 1.28 0.000% * 0.4531% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 18 27.84 +/- 2.48 0.000% * 0.3702% (0.36 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 10 25.96 +/- 1.27 0.000% * 0.2470% (0.24 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 18 24.34 +/- 1.02 0.000% * 0.1184% (0.12 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 107 27.77 +/- 3.48 0.000% * 0.2015% (0.20 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 18 24.32 +/- 0.99 0.000% * 0.0873% (0.09 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 32.24 +/- 1.59 0.000% * 0.3473% (0.34 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 32.70 +/- 3.79 0.000% * 0.2172% (0.21 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 18 32.87 +/- 2.67 0.000% * 0.2327% (0.23 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 10 36.77 +/- 1.84 0.000% * 0.4442% (0.43 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 33.56 +/- 1.67 0.000% * 0.2576% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 10 34.90 +/- 1.84 0.000% * 0.2991% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 10 39.54 +/- 3.25 0.000% * 0.4531% (0.44 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 18 31.30 +/- 2.97 0.000% * 0.0956% (0.09 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 107 44.08 +/- 1.97 0.000% * 0.8832% (0.86 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 10 35.45 +/- 1.72 0.000% * 0.1449% (0.14 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 107 39.93 +/- 1.43 0.000% * 0.2539% (0.25 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 10 43.00 +/- 3.76 0.000% * 0.2658% (0.26 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 10 35.96 +/- 1.53 0.000% * 0.1069% (0.10 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 10 45.04 +/- 3.01 0.000% * 0.2848% (0.28 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 10 40.54 +/- 3.57 0.000% * 0.1171% (0.11 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 248 (8.16, 8.47, 124.23 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN SER 41 - HN GLU- 18 15.43 +/- 0.56 52.071% * 10.2716% (0.37 0.02 0.02) = 48.300% HN SER 77 - HN GLU- 107 19.89 +/- 1.87 12.772% * 22.2738% (0.80 0.02 0.02) = 25.690% HN SER 77 - HN GLU- 18 20.26 +/- 0.90 10.434% * 8.3910% (0.30 0.02 0.02) = 7.907% HN ASN 119 - HN GLU- 107 19.85 +/- 3.04 16.374% * 4.8715% (0.17 0.02 0.02) = 7.203% HN SER 41 - HN GLU- 107 25.53 +/- 1.70 2.596% * 27.2658% (0.98 0.02 0.02) = 6.392% HN SER 41 - HN GLU- 10 25.25 +/- 1.59 2.937% * 12.5733% (0.45 0.02 0.02) = 3.335% HN SER 77 - HN GLU- 10 30.57 +/- 1.90 0.916% * 10.2713% (0.37 0.02 0.02) = 0.850% HN ASN 119 - HN GLU- 18 28.72 +/- 2.72 1.633% * 1.8352% (0.07 0.02 0.02) = 0.271% HN ASN 119 - HN GLU- 10 38.21 +/- 3.08 0.267% * 2.2464% (0.08 0.02 0.02) = 0.054% Peak unassigned. Peak 249 (8.21, 8.22, 124.30 ppm): 1 diagonal assignment: * HN ALA 11 - HN ALA 11 (0.64) kept Peak 250 (2.05, 8.22, 124.30 ppm): 16 chemical-shift based assignments, quality = 0.197, support = 1.63, residual support = 5.6: * HB3 GLU- 10 - HN ALA 11 3.84 +/- 0.41 99.777% * 78.8265% (0.20 1.63 5.60) = 99.998% kept HB3 PRO 35 - HN ALA 11 12.05 +/- 1.54 0.166% * 0.4897% (0.10 0.02 0.02) = 0.001% HG3 PRO 86 - HN ALA 11 17.90 +/- 2.80 0.018% * 2.9599% (0.60 0.02 0.02) = 0.001% HB3 PRO 31 - HN ALA 11 15.36 +/- 0.65 0.030% * 0.7802% (0.16 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ALA 11 22.71 +/- 1.21 0.003% * 3.1013% (0.63 0.02 0.02) = 0.000% HB3 GLU- 45 - HN ALA 11 23.93 +/- 1.23 0.002% * 1.4028% (0.29 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ALA 11 31.09 +/- 0.97 0.000% * 2.2084% (0.45 0.02 0.02) = 0.000% HB VAL 62 - HN ALA 11 28.23 +/- 1.55 0.001% * 1.1743% (0.24 0.02 0.02) = 0.000% HG2 PRO 112 - HN ALA 11 32.59 +/- 1.00 0.000% * 2.1349% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN ALA 11 37.25 +/- 2.56 0.000% * 2.3912% (0.49 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ALA 11 33.80 +/- 1.10 0.000% * 1.2863% (0.26 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ALA 11 32.99 +/- 1.16 0.000% * 1.0158% (0.21 0.02 0.02) = 0.000% HB ILE 101 - HN ALA 11 32.12 +/- 0.82 0.000% * 0.8700% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HN ALA 11 31.69 +/- 1.16 0.000% * 0.4523% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN ALA 11 33.80 +/- 2.83 0.000% * 0.4828% (0.10 0.02 0.02) = 0.000% HB3 GLU- 107 - HN ALA 11 42.52 +/- 2.58 0.000% * 0.4235% (0.09 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 = 2.02, residual support = 5.59: O HA GLU- 10 - HN ALA 11 2.25 +/- 0.04 98.538% * 77.8080% (0.10 2.02 5.60) = 99.921% kept HA GLU- 12 - HN ALA 11 4.80 +/- 0.61 1.455% * 4.1704% (0.53 0.02 4.10) = 0.079% HA GLU- 18 - HN ALA 11 11.09 +/- 0.55 0.007% * 1.8739% (0.24 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 11 22.98 +/- 1.60 0.000% * 4.8940% (0.63 0.02 0.02) = 0.000% HA ALA 42 - HN ALA 11 22.39 +/- 1.31 0.000% * 1.3882% (0.18 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 11 29.86 +/- 0.99 0.000% * 3.3190% (0.42 0.02 0.02) = 0.000% HA SER 49 - HN ALA 11 29.55 +/- 0.83 0.000% * 1.7031% (0.22 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 11 29.86 +/- 0.98 0.000% * 0.6757% (0.09 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 11 39.82 +/- 2.45 0.000% * 2.6269% (0.34 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 11 33.12 +/- 0.94 0.000% * 0.7704% (0.10 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 11 40.49 +/- 2.36 0.000% * 0.7704% (0.10 0.02 0.02) = 0.000% Reference assignment not found: HA ALA 11 - HN ALA 11 Distance limit 4.96 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 = 2.15, residual support = 5.98: * O QB ALA 11 - HN ALA 11 2.86 +/- 0.11 99.721% * 94.4697% (0.39 2.15 5.98) = 99.996% kept HB3 LEU 17 - HN ALA 11 7.84 +/- 0.70 0.272% * 1.2117% (0.53 0.02 0.02) = 0.004% HB3 LYS+ 20 - HN ALA 11 16.30 +/- 0.67 0.003% * 0.9385% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ALA 11 20.19 +/- 2.15 0.001% * 1.3392% (0.59 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 11 17.59 +/- 1.07 0.002% * 0.2541% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 11 24.36 +/- 1.48 0.000% * 1.3392% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 11 25.73 +/- 1.63 0.000% * 0.4478% (0.20 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 253 (1.52, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 254 (4.73, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 255 (1.66, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (4.24, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 257 (1.76, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 258 (3.05, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 259 (0.84, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.53, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 261 (8.29, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 262 (4.58, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 263 (4.74, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 264 (1.79, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 265 (4.23, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 266 (8.03, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 267 (1.36, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 268 (9.07, 8.43, 123.73 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 4.84, residual support = 39.3: * T HN GLU- 54 - HN ARG+ 53 2.52 +/- 0.10 99.992% * 98.8184% (0.98 4.84 39.26) = 100.000% kept HN LYS+ 66 - HN CYS 123 14.20 +/- 1.53 0.005% * 0.3866% (0.93 0.02 0.02) = 0.000% HN LYS+ 66 - HN ARG+ 53 13.93 +/- 0.81 0.004% * 0.3899% (0.94 0.02 0.02) = 0.000% T HN GLU- 54 - HN CYS 123 27.21 +/- 1.43 0.000% * 0.4051% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 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): 18 chemical-shift based assignments, quality = 0.83, support = 4.45, residual support = 36.2: HG3 ARG+ 53 - HN ARG+ 53 2.74 +/- 0.74 99.425% * 95.7308% (0.83 4.45 36.16) = 99.999% kept HB3 LEU 23 - HN ARG+ 53 7.73 +/- 0.80 0.482% * 0.1018% (0.20 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN CYS 123 14.16 +/- 2.60 0.041% * 0.1136% (0.22 0.02 0.02) = 0.000% HG2 PRO 31 - HN ARG+ 53 15.06 +/- 0.96 0.010% * 0.3329% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN CYS 123 15.33 +/- 2.61 0.018% * 0.1419% (0.27 0.02 0.02) = 0.000% HB3 GLU- 18 - HN ARG+ 53 17.07 +/- 0.89 0.004% * 0.5101% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN CYS 123 19.97 +/- 3.03 0.005% * 0.3505% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ARG+ 53 18.78 +/- 1.12 0.002% * 0.3535% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 53 16.73 +/- 1.01 0.005% * 0.1431% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN CYS 123 19.75 +/- 2.74 0.005% * 0.1419% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN CYS 123 25.43 +/- 1.45 0.000% * 0.4262% (0.82 0.02 0.02) = 0.000% HB2 LEU 17 - HN ARG+ 53 23.10 +/- 0.67 0.001% * 0.2307% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 53 22.41 +/- 2.73 0.001% * 0.1431% (0.28 0.02 0.02) = 0.000% HB3 GLU- 18 - HN CYS 123 28.10 +/- 1.92 0.000% * 0.5057% (0.98 0.02 0.02) = 0.000% HB3 LEU 23 - HN CYS 123 23.12 +/- 1.21 0.001% * 0.1010% (0.19 0.02 0.02) = 0.000% HG2 PRO 31 - HN CYS 123 29.07 +/- 1.65 0.000% * 0.3301% (0.64 0.02 0.02) = 0.000% HB2 LEU 17 - HN CYS 123 28.07 +/- 2.41 0.000% * 0.2288% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 53 30.02 +/- 3.54 0.000% * 0.1146% (0.22 0.02 0.02) = 0.000% Reference assignment not found: HB3 ARG+ 53 - HN ARG+ 53 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 271 (2.23, 8.43, 123.73 ppm): 36 chemical-shift based assignments, quality = 0.99, support = 3.25, residual support = 5.68: * O HB3 PRO 52 - HN ARG+ 53 4.56 +/- 0.16 55.747% * 87.0061% (0.99 3.26 5.70) = 99.695% kept HG2 PRO 112 - HN CYS 123 6.29 +/- 1.25 13.394% * 0.5289% (0.98 0.02 0.02) = 0.146% HA1 GLY 58 - HN ARG+ 53 5.52 +/- 0.90 24.237% * 0.2104% (0.39 0.02 0.62) = 0.105% HG3 GLU- 56 - HN ARG+ 53 8.31 +/- 1.22 2.270% * 0.4079% (0.76 0.02 0.02) = 0.019% HB2 GLU- 50 - HN ARG+ 53 8.16 +/- 0.22 1.855% * 0.4459% (0.83 0.02 0.02) = 0.017% HG2 GLU- 56 - HN ARG+ 53 8.56 +/- 1.09 1.693% * 0.3453% (0.64 0.02 0.02) = 0.012% HG3 MET 126 - HN CYS 123 11.72 +/- 1.11 0.242% * 0.3210% (0.60 0.02 0.02) = 0.002% HG3 GLU- 109 - HN CYS 123 14.81 +/- 2.50 0.089% * 0.5281% (0.98 0.02 0.02) = 0.001% HG3 GLN 102 - HN ARG+ 53 14.07 +/- 0.90 0.068% * 0.5151% (0.96 0.02 0.02) = 0.001% HG3 GLN 102 - HN CYS 123 15.85 +/- 2.14 0.055% * 0.5108% (0.95 0.02 0.02) = 0.001% HG3 MET 97 - HN ARG+ 53 14.85 +/- 1.61 0.067% * 0.3876% (0.72 0.02 0.02) = 0.001% HG2 GLU- 64 - HN ARG+ 53 14.63 +/- 1.34 0.056% * 0.4446% (0.83 0.02 0.02) = 0.001% HG2 GLU- 64 - HN CYS 123 17.43 +/- 2.69 0.044% * 0.4408% (0.82 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ARG+ 53 14.48 +/- 1.24 0.063% * 0.2718% (0.51 0.02 0.02) = 0.000% HG3 MET 97 - HN CYS 123 17.55 +/- 1.93 0.025% * 0.3843% (0.72 0.02 0.02) = 0.000% HG3 GLU- 64 - HN CYS 123 18.07 +/- 2.51 0.032% * 0.2695% (0.50 0.02 0.02) = 0.000% HG3 GLU- 18 - HN ARG+ 53 19.01 +/- 0.83 0.012% * 0.4787% (0.89 0.02 0.02) = 0.000% HG3 GLU- 109 - HN ARG+ 53 22.75 +/- 3.53 0.006% * 0.5326% (0.99 0.02 0.02) = 0.000% HG2 PRO 112 - HN ARG+ 53 21.84 +/- 0.78 0.005% * 0.5335% (0.99 0.02 0.02) = 0.000% HG3 GLU- 107 - HN CYS 123 19.65 +/- 2.87 0.016% * 0.0817% (0.15 0.02 0.02) = 0.000% HB3 PRO 35 - HN ARG+ 53 24.22 +/- 0.80 0.003% * 0.4498% (0.84 0.02 0.02) = 0.000% HB3 ASN 15 - HN ARG+ 53 22.54 +/- 0.92 0.004% * 0.2808% (0.52 0.02 0.02) = 0.000% HB2 GLU- 50 - HN CYS 123 27.10 +/- 1.80 0.002% * 0.4421% (0.82 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 123 24.35 +/- 1.81 0.003% * 0.2087% (0.39 0.02 0.02) = 0.000% HG3 GLU- 107 - HN ARG+ 53 22.19 +/- 2.55 0.007% * 0.0824% (0.15 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 123 29.62 +/- 2.50 0.001% * 0.4460% (0.83 0.02 0.02) = 0.000% HG3 GLU- 18 - HN CYS 123 29.86 +/- 2.06 0.001% * 0.4746% (0.88 0.02 0.02) = 0.000% HG3 GLN 16 - HN ARG+ 53 26.04 +/- 1.55 0.002% * 0.1821% (0.34 0.02 0.02) = 0.000% HB3 PRO 52 - HN CYS 123 31.42 +/- 1.30 0.001% * 0.5292% (0.98 0.02 0.02) = 0.000% HG3 GLU- 10 - HN ARG+ 53 31.04 +/- 2.05 0.001% * 0.3667% (0.68 0.02 0.02) = 0.000% HG3 GLU- 56 - HN CYS 123 32.64 +/- 2.04 0.000% * 0.4045% (0.75 0.02 0.02) = 0.000% HG2 GLU- 56 - HN CYS 123 32.52 +/- 2.14 0.000% * 0.3424% (0.64 0.02 0.02) = 0.000% HG3 GLU- 10 - HN CYS 123 35.19 +/- 4.46 0.000% * 0.3635% (0.68 0.02 0.02) = 0.000% HB3 ASN 15 - HN CYS 123 32.58 +/- 2.27 0.000% * 0.2784% (0.52 0.02 0.02) = 0.000% HG3 MET 126 - HN ARG+ 53 35.46 +/- 3.06 0.000% * 0.3238% (0.60 0.02 0.02) = 0.000% HG3 GLN 16 - HN CYS 123 32.50 +/- 2.78 0.000% * 0.1805% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.70, 8.34, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.207, support = 0.0183, residual support = 0.0183: HG13 ILE 19 - HN ASN 76 15.94 +/- 1.17 92.020% * 33.2118% (0.23 0.02 0.02) = 91.590% kept HB2 GLN 16 - HN ASN 76 26.10 +/- 0.65 4.939% * 40.8364% (0.28 0.02 0.02) = 6.045% HD3 LYS+ 55 - HN ASN 76 28.62 +/- 1.34 3.041% * 25.9518% (0.18 0.02 0.02) = 2.365% Distance limit 5.50 A violated in 20 structures by 10.44 A, eliminated. Peak unassigned. Peak 273 (8.29, 8.34, 123.66 ppm): 1 diagonal assignment: * HN ASN 76 - HN ASN 76 (0.07) kept Peak 274 (4.42, 8.24, 123.72 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 2.89, residual support = 6.14: * O HA LYS+ 66 - HN LEU 67 2.35 +/- 0.03 99.904% * 95.6819% (0.97 2.89 6.14) = 100.000% kept HA LYS+ 111 - HN LEU 67 8.37 +/- 1.02 0.063% * 0.3611% (0.53 0.02 0.02) = 0.000% HA PRO 112 - HN LEU 67 9.81 +/- 0.65 0.021% * 0.5496% (0.80 0.02 0.02) = 0.000% HA PRO 116 - HN LEU 67 14.15 +/- 2.80 0.006% * 0.5954% (0.87 0.02 0.02) = 0.000% HA PRO 86 - HN LEU 67 13.99 +/- 1.42 0.003% * 0.6336% (0.92 0.02 0.02) = 0.000% HA THR 95 - HN LEU 67 15.26 +/- 0.81 0.001% * 0.3341% (0.49 0.02 0.02) = 0.000% HB THR 24 - HN LEU 67 15.97 +/- 1.27 0.001% * 0.3341% (0.49 0.02 0.02) = 0.000% HA PRO 104 - HN LEU 67 17.72 +/- 1.48 0.001% * 0.4163% (0.61 0.02 0.02) = 0.000% HA ASN 57 - HN LEU 67 19.06 +/- 0.71 0.000% * 0.3077% (0.45 0.02 0.02) = 0.000% HA SER 88 - HN LEU 67 17.72 +/- 1.15 0.001% * 0.1059% (0.15 0.02 0.02) = 0.000% HA HIS+ 14 - HN LEU 67 24.74 +/- 0.66 0.000% * 0.6803% (0.99 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 275 (1.17, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 1.54, residual support = 34.8: HB2 LEU 74 - HN LEU 67 4.36 +/- 0.53 99.108% * 96.4626% (0.97 1.54 34.78) = 99.990% kept HB2 LEU 43 - HN LEU 67 11.50 +/- 1.11 0.433% * 1.1647% (0.90 0.02 0.02) = 0.005% HG3 PRO 59 - HN LEU 67 11.84 +/- 1.68 0.403% * 0.8920% (0.69 0.02 0.02) = 0.004% QG2 THR 106 - HN LEU 67 17.15 +/- 1.62 0.035% * 1.2533% (0.97 0.02 0.02) = 0.000% QB ALA 33 - HN LEU 67 18.52 +/- 0.59 0.021% * 0.2274% (0.18 0.02 0.02) = 0.000% Reference assignment not found: HB3 LYS+ 66 - HN LEU 67 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.46, 8.24, 123.72 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.68, residual support = 75.8: * O HB3 LEU 67 - HN LEU 67 3.71 +/- 0.32 98.588% * 98.3769% (0.98 4.68 75.77) = 99.996% kept HB3 LYS+ 44 - HN LEU 67 9.01 +/- 1.22 0.710% * 0.2257% (0.53 0.02 0.02) = 0.002% HG3 LYS+ 60 - HN LEU 67 10.64 +/- 1.22 0.229% * 0.3436% (0.80 0.02 0.02) = 0.001% HG13 ILE 48 - HN LEU 67 11.86 +/- 1.71 0.148% * 0.4059% (0.95 0.02 0.02) = 0.001% QB ALA 70 - HN LEU 67 10.17 +/- 0.15 0.253% * 0.2088% (0.49 0.02 0.02) = 0.001% HG2 PRO 59 - HN LEU 67 13.17 +/- 1.76 0.069% * 0.3436% (0.80 0.02 0.02) = 0.000% HG LEU 90 - HN LEU 67 22.70 +/- 2.08 0.002% * 0.0955% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.76, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.117, support = 1.8, residual support = 15.1: QD1 ILE 68 - HN LEU 67 3.73 +/- 0.33 65.519% * 34.1411% (0.22 3.42 28.71) = 52.561% kept * HG3 LYS+ 66 - HN LEU 67 4.27 +/- 0.43 31.300% * 64.4676% (0.53 2.73 6.14) = 47.413% HG3 LYS+ 44 - HN LEU 67 8.17 +/- 0.84 0.771% * 0.8791% (0.98 0.02 0.02) = 0.016% QG1 VAL 40 - HN LEU 67 7.00 +/- 0.97 2.347% * 0.1775% (0.20 0.02 0.02) = 0.010% QG2 ILE 48 - HN LEU 67 12.09 +/- 1.14 0.064% * 0.3348% (0.37 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 278 (0.90, 8.24, 123.72 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 5.65, residual support = 75.8: * QD1 LEU 67 - HN LEU 67 1.96 +/- 0.22 99.615% * 97.7705% (1.00 5.65 75.77) = 99.999% kept QG2 VAL 40 - HN LEU 67 6.29 +/- 0.65 0.170% * 0.3278% (0.95 0.02 0.02) = 0.001% HG12 ILE 68 - HN LEU 67 5.98 +/- 0.50 0.159% * 0.1182% (0.34 0.02 28.71) = 0.000% QG1 VAL 47 - HN LEU 67 8.17 +/- 0.54 0.029% * 0.3397% (0.98 0.02 0.02) = 0.000% QG2 VAL 80 - HN LEU 67 10.10 +/- 1.14 0.010% * 0.1823% (0.53 0.02 0.02) = 0.000% QG1 VAL 80 - HN LEU 67 10.45 +/- 0.88 0.006% * 0.2242% (0.65 0.02 0.02) = 0.000% QG2 VAL 87 - HN LEU 67 13.10 +/- 0.79 0.001% * 0.3278% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LEU 67 13.22 +/- 1.87 0.002% * 0.1425% (0.41 0.02 0.02) = 0.000% QG2 VAL 125 - HN LEU 67 12.11 +/- 1.62 0.003% * 0.1070% (0.31 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LEU 67 11.60 +/- 1.14 0.003% * 0.0607% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LEU 67 17.45 +/- 2.89 0.001% * 0.3458% (1.00 0.02 0.02) = 0.000% QG2 VAL 105 - HN LEU 67 15.84 +/- 1.50 0.001% * 0.0535% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 10.24 +/- 0.63 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Reference assignment not found: HG LEU 74 - HN LEU 67 Distance limit 5.50 A violated in 20 structures by 4.74 A, eliminated. Peak unassigned. Peak 280 (5.55, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 5.21, residual support = 75.8: * O HA LEU 67 - HN LEU 67 2.92 +/- 0.01 100.000% *100.0000% (0.34 5.21 75.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 281 (2.03, 8.24, 123.72 ppm): 17 chemical-shift based assignments, quality = 0.485, support = 1.42, residual support = 6.6: HB3 GLU- 75 - HN LEU 67 4.25 +/- 0.55 83.403% * 76.8110% (0.49 1.42 6.63) = 99.675% kept HG2 PRO 112 - HN LEU 67 6.44 +/- 0.75 7.317% * 1.3750% (0.62 0.02 0.02) = 0.157% HG3 PRO 112 - HN LEU 67 6.46 +/- 0.78 7.934% * 1.1692% (0.53 0.02 0.02) = 0.144% HB3 LYS+ 110 - HN LEU 67 12.36 +/- 1.65 0.288% * 1.7795% (0.80 0.02 0.02) = 0.008% HG2 PRO 116 - HN LEU 67 16.19 +/- 3.23 0.112% * 1.7795% (0.80 0.02 0.02) = 0.003% HG3 PRO 86 - HN LEU 67 13.41 +/- 2.34 0.156% * 1.2582% (0.57 0.02 0.02) = 0.003% HG3 GLU- 64 - HN LEU 67 10.78 +/- 0.41 0.374% * 0.4329% (0.19 0.02 0.02) = 0.003% HG2 PRO 86 - HN LEU 67 13.02 +/- 2.10 0.168% * 0.8341% (0.38 0.02 0.02) = 0.002% HB3 GLU- 45 - HN LEU 67 15.53 +/- 0.98 0.046% * 2.2027% (0.99 0.02 0.02) = 0.002% HB3 PRO 31 - HN LEU 67 16.95 +/- 0.61 0.026% * 2.1447% (0.97 0.02 0.02) = 0.001% HB3 MET 118 - HN LEU 67 15.88 +/- 1.87 0.049% * 0.9964% (0.45 0.02 0.02) = 0.001% HB2 GLU- 45 - HN LEU 67 14.53 +/- 0.99 0.070% * 0.6859% (0.31 0.02 0.02) = 0.001% HB3 GLU- 107 - HN LEU 67 17.91 +/- 1.74 0.020% * 1.8563% (0.84 0.02 0.02) = 0.001% HB3 GLU- 54 - HN LEU 67 18.40 +/- 1.20 0.017% * 2.2174% (1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HN LEU 67 18.40 +/- 0.68 0.016% * 1.2582% (0.57 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LEU 67 28.30 +/- 1.75 0.001% * 2.2027% (0.99 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN LEU 67 26.38 +/- 0.91 0.002% * 0.9964% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 284 (4.43, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 285 (2.93, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 286 (0.90, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 287 (8.11, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 288 (1.98, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (7.80, 7.80, 123.35 ppm): 1 diagonal assignment: * HN ALA 93 - HN ALA 93 (0.96) kept Peak 290 (1.37, 7.80, 123.35 ppm): 11 chemical-shift based assignments, quality = 0.135, support = 2.51, residual support = 11.1: O QB ALA 93 - HN ALA 93 2.28 +/- 0.06 99.705% * 71.8565% (0.13 2.51 11.12) = 99.988% kept HB3 LEU 17 - HN ALA 93 6.43 +/- 0.16 0.202% * 2.7340% (0.64 0.02 0.02) = 0.008% QB ALA 11 - HN ALA 93 9.31 +/- 1.56 0.065% * 3.6660% (0.86 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN ALA 93 9.67 +/- 0.20 0.018% * 3.5301% (0.83 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN ALA 93 11.08 +/- 0.61 0.008% * 1.5862% (0.37 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 93 17.42 +/- 0.40 0.001% * 3.9979% (0.94 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 93 16.23 +/- 1.17 0.001% * 2.2235% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ALA 93 20.22 +/- 1.88 0.000% * 2.2235% (0.52 0.02 0.02) = 0.000% HG13 ILE 68 - HN ALA 93 21.68 +/- 0.78 0.000% * 3.3841% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 93 23.82 +/- 1.50 0.000% * 4.2263% (1.00 0.02 0.02) = 0.000% HG13 ILE 100 - HN ALA 93 23.38 +/- 0.59 0.000% * 0.5720% (0.13 0.02 0.02) = 0.000% Reference assignment not found: QB ALA 91 - HN ALA 93 Distance limit 4.84 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 = 11.1: O HA ALA 93 - HN ALA 93 2.94 +/- 0.00 95.095% * 96.9562% (0.80 3.27 11.12) = 99.988% kept * HA LEU 90 - HN ALA 93 4.97 +/- 0.49 4.884% * 0.2285% (0.31 0.02 0.02) = 0.012% HA ASP- 36 - HN ALA 93 12.35 +/- 0.23 0.017% * 0.6421% (0.86 0.02 0.02) = 0.000% HA ILE 29 - HN ALA 93 16.27 +/- 0.44 0.003% * 0.7003% (0.94 0.02 0.02) = 0.000% HA CYS 121 - HN ALA 93 27.38 +/- 1.39 0.000% * 0.4789% (0.64 0.02 0.02) = 0.000% HB3 CYS 121 - HN ALA 93 28.19 +/- 0.96 0.000% * 0.3603% (0.48 0.02 0.02) = 0.000% HA VAL 122 - HN ALA 93 28.28 +/- 1.83 0.000% * 0.1846% (0.25 0.02 0.02) = 0.000% HA THR 106 - HN ALA 93 36.87 +/- 1.35 0.000% * 0.4490% (0.60 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 292 (8.46, 7.80, 123.35 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 2.74, residual support = 15.9: * T HN GLY 92 - HN ALA 93 2.73 +/- 0.08 97.459% * 97.6426% (0.92 2.74 15.89) = 99.990% kept HN GLU- 18 - HN ALA 93 5.11 +/- 0.11 2.277% * 0.3764% (0.48 0.02 0.02) = 0.009% HN GLU- 10 - HN ALA 93 11.20 +/- 2.39 0.263% * 0.2386% (0.31 0.02 0.02) = 0.001% HN LEU 74 - HN ALA 93 23.04 +/- 0.90 0.000% * 0.5002% (0.64 0.02 0.02) = 0.000% HN LYS+ 113 - HN ALA 93 31.17 +/- 1.07 0.000% * 0.4690% (0.60 0.02 0.02) = 0.000% HN GLU- 107 - HN ALA 93 36.08 +/- 1.86 0.000% * 0.7732% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.6, residual support = 15.9: O HA1 GLY 92 - HN ALA 93 3.46 +/- 0.01 99.999% * 96.1107% (0.22 2.60 15.89) = 100.000% kept HA LEU 74 - HN ALA 93 24.12 +/- 1.14 0.001% * 1.7444% (0.52 0.02 0.02) = 0.000% HA1 GLY 114 - HN ALA 93 33.73 +/- 2.18 0.000% * 2.1449% (0.64 0.02 0.02) = 0.000% Reference assignment not found: HA ALA 93 - HN ALA 93 Distance limit 5.50 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 = 0.604, support = 2.6, residual support = 15.9: * O HA2 GLY 92 - HN ALA 93 3.24 +/- 0.01 99.969% * 95.6909% (0.60 2.60 15.89) = 100.000% kept HD3 PRO 86 - HN ALA 93 13.25 +/- 1.64 0.029% * 1.0511% (0.86 0.02 0.02) = 0.000% HB3 SER 41 - HN ALA 93 22.70 +/- 0.59 0.001% * 1.2010% (0.99 0.02 0.02) = 0.000% HD3 PRO 112 - HN ALA 93 27.32 +/- 1.22 0.000% * 1.0867% (0.89 0.02 0.02) = 0.000% HD3 PRO 116 - HN ALA 93 36.30 +/- 2.89 0.000% * 0.9703% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.23, 7.80, 123.35 ppm): 11 chemical-shift based assignments, quality = 0.863, support = 3.01, residual support = 9.03: * HN VAL 94 - HN ALA 93 4.53 +/- 0.01 96.805% * 95.4743% (0.86 3.01 9.03) = 99.983% kept HN ALA 11 - HN ALA 93 9.09 +/- 1.13 2.282% * 0.5022% (0.68 0.02 0.02) = 0.012% HN GLU- 12 - HN ALA 93 10.47 +/- 1.31 0.860% * 0.4139% (0.56 0.02 0.02) = 0.004% HN LYS+ 81 - HN ALA 93 18.80 +/- 1.49 0.022% * 0.5022% (0.68 0.02 0.02) = 0.000% T HN GLU- 45 - HN ALA 93 19.95 +/- 0.73 0.014% * 0.4434% (0.60 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 93 21.76 +/- 0.77 0.008% * 0.5022% (0.68 0.02 0.02) = 0.000% HN SER 49 - HN ALA 93 23.44 +/- 0.38 0.005% * 0.6749% (0.92 0.02 0.02) = 0.000% HN GLY 58 - HN ALA 93 27.77 +/- 1.09 0.002% * 0.5854% (0.80 0.02 0.02) = 0.000% HN VAL 105 - HN ALA 93 34.45 +/- 0.96 0.001% * 0.6107% (0.83 0.02 0.02) = 0.000% HN LYS+ 117 - HN ALA 93 35.25 +/- 2.88 0.001% * 0.1628% (0.22 0.02 0.02) = 0.000% HN THR 106 - HN ALA 93 37.17 +/- 1.59 0.000% * 0.1280% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.20, 7.80, 123.35 ppm): 4 chemical-shift based assignments, quality = 0.32, support = 0.0189, residual support = 0.0189: HA GLU- 12 - HN ALA 93 10.16 +/- 0.85 97.241% * 13.9538% (0.34 0.02 0.02) = 94.307% kept HA ASP- 82 - HN ALA 93 20.80 +/- 1.64 1.687% * 32.7559% (0.80 0.02 0.02) = 3.840% HA VAL 73 - HN ALA 93 23.50 +/- 0.81 0.722% * 21.5222% (0.52 0.02 0.02) = 1.080% HB3 SER 49 - HN ALA 93 26.33 +/- 0.35 0.350% * 31.7682% (0.77 0.02 0.02) = 0.773% Distance limit 5.50 A violated in 20 structures by 4.66 A, eliminated. Peak unassigned. Peak 297 (7.58, 7.59, 122.90 ppm): 1 diagonal assignment: * HN LYS+ 78 - HN LYS+ 78 (0.92) kept Peak 298 (8.15, 7.59, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 3.9, residual support = 13.2: * T HN SER 77 - HN LYS+ 78 2.88 +/- 0.45 99.701% * 99.6141% (0.90 3.90 13.19) = 99.999% kept HN SER 41 - HN LYS+ 78 8.12 +/- 1.07 0.299% * 0.2947% (0.52 0.02 0.02) = 0.001% T HN GLY 26 - HN LYS+ 78 23.98 +/- 1.18 0.000% * 0.0912% (0.16 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.38, 7.59, 122.90 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 5.44, residual support = 29.7: * O HB2 LYS+ 78 - HN LYS+ 78 2.87 +/- 0.32 99.914% * 98.4317% (0.92 5.44 29.74) = 100.000% kept HG2 PRO 112 - HN LYS+ 78 10.11 +/- 0.68 0.081% * 0.2588% (0.66 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 78 18.56 +/- 1.09 0.002% * 0.3076% (0.78 0.02 0.02) = 0.000% HB3 GLU- 50 - HN LYS+ 78 19.38 +/- 1.06 0.001% * 0.3140% (0.80 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 78 19.57 +/- 1.09 0.001% * 0.2532% (0.65 0.02 0.02) = 0.000% HB3 ASP- 28 - HN LYS+ 78 23.10 +/- 1.26 0.000% * 0.3341% (0.85 0.02 0.02) = 0.000% HG3 GLU- 50 - HN LYS+ 78 20.87 +/- 1.24 0.001% * 0.1006% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 300 (4.53, 7.59, 122.90 ppm): 5 chemical-shift based assignments, quality = 0.227, support = 0.0197, residual support = 34.6: HB THR 79 - HN LYS+ 78 6.12 +/- 0.26 99.491% * 10.0427% (0.23 0.02 35.11) = 98.563% kept HB THR 46 - HN LYS+ 78 16.43 +/- 1.27 0.312% * 32.2498% (0.74 0.02 0.02) = 0.992% HA ALA 103 - HN LYS+ 78 21.20 +/- 1.93 0.077% * 34.9357% (0.80 0.02 0.02) = 0.265% HA LEU 17 - HN LYS+ 78 19.59 +/- 1.38 0.104% * 16.5576% (0.38 0.02 0.02) = 0.169% HA LYS+ 55 - HN LYS+ 78 26.54 +/- 1.11 0.016% * 6.2142% (0.14 0.02 0.02) = 0.010% Reference assignment not found: HA LYS+ 78 - HN LYS+ 78 Distance limit 5.50 A violated in 19 structures by 0.62 A, eliminated. Peak unassigned. Peak 301 (1.62, 7.59, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.915, support = 3.34, residual support = 29.7: * HG3 LYS+ 78 - HN LYS+ 78 4.77 +/- 0.18 96.697% * 96.5084% (0.91 3.34 29.74) = 99.981% kept HB VAL 122 - HN LYS+ 78 10.76 +/- 2.40 2.248% * 0.5509% (0.87 0.02 0.02) = 0.013% HG LEU 43 - HN LYS+ 78 11.39 +/- 1.15 0.624% * 0.5509% (0.87 0.02 0.02) = 0.004% HB ILE 68 - HN LYS+ 78 12.63 +/- 0.77 0.290% * 0.5509% (0.87 0.02 0.02) = 0.002% HG12 ILE 101 - HN LYS+ 78 18.05 +/- 1.03 0.036% * 0.5376% (0.85 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LYS+ 78 18.27 +/- 1.26 0.034% * 0.4451% (0.71 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 78 19.28 +/- 1.36 0.025% * 0.5052% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 78 21.42 +/- 1.59 0.013% * 0.2611% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN LYS+ 78 18.44 +/- 1.50 0.033% * 0.0899% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.15, 7.59, 122.90 ppm): 16 chemical-shift based assignments, quality = 0.852, support = 4.23, residual support = 29.7: * O HB3 LYS+ 78 - HN LYS+ 78 2.91 +/- 0.29 97.353% * 96.1232% (0.85 4.23 29.74) = 99.995% kept HB2 ASP- 82 - HN LYS+ 78 5.94 +/- 0.92 2.260% * 0.1520% (0.28 0.02 6.46) = 0.004% HB3 GLU- 75 - HN LYS+ 78 8.38 +/- 0.42 0.238% * 0.2908% (0.55 0.02 0.02) = 0.001% HG2 PRO 112 - HN LYS+ 78 10.11 +/- 0.68 0.082% * 0.4652% (0.87 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 78 13.07 +/- 1.62 0.020% * 0.4250% (0.80 0.02 0.02) = 0.000% HG3 GLU- 64 - HN LYS+ 78 12.95 +/- 1.44 0.016% * 0.4910% (0.92 0.02 0.02) = 0.000% HB VAL 47 - HN LYS+ 78 13.94 +/- 1.29 0.010% * 0.4880% (0.91 0.02 0.02) = 0.000% HG2 GLU- 45 - HN LYS+ 78 14.44 +/- 1.29 0.008% * 0.1096% (0.21 0.02 0.02) = 0.000% HG2 GLN 102 - HN LYS+ 78 16.02 +/- 1.20 0.004% * 0.1679% (0.31 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 78 18.56 +/- 1.09 0.002% * 0.2590% (0.49 0.02 0.02) = 0.000% HB VAL 99 - HN LYS+ 78 15.93 +/- 1.14 0.004% * 0.0760% (0.14 0.02 0.02) = 0.000% HG2 PRO 104 - HN LYS+ 78 24.86 +/- 3.07 0.001% * 0.3943% (0.74 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 78 19.57 +/- 1.09 0.001% * 0.1346% (0.25 0.02 0.02) = 0.000% HB2 ASP- 28 - HN LYS+ 78 23.17 +/- 1.26 0.000% * 0.2397% (0.45 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 78 24.03 +/- 2.56 0.001% * 0.0862% (0.16 0.02 0.02) = 0.000% HG2 GLN 16 - HN LYS+ 78 24.17 +/- 1.33 0.000% * 0.0974% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.37, 7.59, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.905, support = 4.29, residual support = 29.7: * HG2 LYS+ 78 - HN LYS+ 78 4.63 +/- 0.18 96.292% * 97.3344% (0.90 4.29 29.74) = 99.985% kept QG2 THR 39 - HN LYS+ 78 8.84 +/- 0.90 2.652% * 0.4015% (0.80 0.02 0.02) = 0.011% HG3 LYS+ 81 - HN LYS+ 78 10.90 +/- 0.59 0.618% * 0.2994% (0.60 0.02 0.02) = 0.002% HG13 ILE 68 - HN LYS+ 78 12.27 +/- 1.15 0.357% * 0.3179% (0.63 0.02 0.02) = 0.001% HB3 LEU 17 - HN LYS+ 78 18.97 +/- 1.35 0.024% * 0.3537% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LYS+ 78 19.45 +/- 1.26 0.020% * 0.4272% (0.85 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LYS+ 78 19.88 +/- 1.47 0.017% * 0.2994% (0.60 0.02 0.02) = 0.000% QB ALA 11 - HN LYS+ 78 23.41 +/- 1.66 0.007% * 0.4378% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 78 20.65 +/- 1.47 0.014% * 0.1287% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 304 (6.73, 7.59, 122.90 ppm): 2 chemical-shift based assignments, quality = 0.828, support = 1.37, residual support = 5.12: * QE TYR 83 - HN LYS+ 78 2.82 +/- 0.70 99.996% * 99.1493% (0.83 1.37 5.12) = 100.000% kept HZ3 TRP 51 - HN LYS+ 78 17.05 +/- 1.36 0.004% * 0.8507% (0.49 0.02 0.02) = 0.000% 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 = 3.05, residual support = 25.5: O HA LYS+ 20 - HN PHE 21 2.26 +/- 0.09 99.831% * 93.4825% (0.45 3.05 25.48) = 99.998% kept * HA2 GLY 30 - HN PHE 21 6.96 +/- 0.28 0.125% * 1.0436% (0.76 0.02 0.02) = 0.001% HA VAL 99 - HN PHE 21 8.46 +/- 0.30 0.038% * 1.3625% (1.00 0.02 18.58) = 0.001% HA THR 61 - HN PHE 21 14.78 +/- 0.92 0.001% * 1.2918% (0.94 0.02 0.02) = 0.000% HA THR 39 - HN PHE 21 15.14 +/- 0.46 0.001% * 1.1406% (0.83 0.02 0.02) = 0.000% HA GLN 16 - HN PHE 21 15.84 +/- 0.20 0.001% * 1.3385% (0.98 0.02 0.02) = 0.000% HA ASN 89 - HN PHE 21 15.30 +/- 2.27 0.002% * 0.3405% (0.25 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 4.31, residual support = 25.5: * HB3 LYS+ 20 - HN PHE 21 4.18 +/- 0.15 78.857% * 97.0009% (0.41 4.32 25.48) = 99.932% kept QG2 THR 46 - HN PHE 21 5.50 +/- 0.74 18.501% * 0.1687% (0.15 0.02 7.72) = 0.041% HG3 ARG+ 22 - HN PHE 21 7.56 +/- 0.63 2.559% * 0.7940% (0.73 0.02 5.61) = 0.027% HB3 LEU 17 - HN PHE 21 13.97 +/- 0.15 0.058% * 0.6632% (0.61 0.02 0.02) = 0.001% QB ALA 11 - HN PHE 21 18.05 +/- 1.13 0.013% * 0.4104% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN PHE 21 20.94 +/- 1.36 0.006% * 0.7940% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN PHE 21 20.47 +/- 0.86 0.006% * 0.1687% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.31, residual support = 43.6: * T HN ILE 29 - HN PHE 21 3.65 +/- 0.62 95.111% * 98.8801% (0.76 2.31 43.60) = 99.942% kept HN LEU 23 - HN PHE 21 6.30 +/- 0.28 4.889% * 1.1199% (1.00 0.02 2.65) = 0.058% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 315 (2.74, 8.94, 123.00 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 5.31, residual support = 25.4: HE3 LYS+ 20 - HN PHE 21 2.97 +/- 0.27 73.531% * 98.9436% (0.92 5.31 25.48) = 99.894% kept * O HB3 PHE 21 - HN PHE 21 3.56 +/- 0.03 26.458% * 0.2929% (0.73 0.02 42.03) = 0.106% HA1 GLY 58 - HN PHE 21 13.17 +/- 0.81 0.010% * 0.3820% (0.95 0.02 0.02) = 0.000% HB3 ASP- 115 - HN PHE 21 27.48 +/- 2.46 0.000% * 0.3815% (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 316 (6.89, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 4.66, residual support = 42.0: * QD PHE 21 - HN PHE 21 2.55 +/- 0.31 99.996% * 99.2466% (0.98 4.66 42.03) = 100.000% kept HD22 ASN 15 - HN PHE 21 14.22 +/- 0.78 0.004% * 0.3767% (0.87 0.02 0.02) = 0.000% HD21 ASN 119 - HN PHE 21 24.52 +/- 2.92 0.000% * 0.3767% (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 = 3.54, residual support = 18.6: QG2 VAL 99 - HN PHE 21 4.47 +/- 0.18 85.003% * 99.3741% (0.25 3.54 18.58) = 99.889% kept QG1 VAL 99 - HN PHE 21 6.00 +/- 0.37 14.997% * 0.6259% (0.28 0.02 18.58) = 0.111% 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 = 4.15, residual support = 42.0: * O HA PHE 21 - HN PHE 21 2.92 +/- 0.01 100.000% *100.0000% (0.87 4.15 42.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 319 (1.80, 8.20, 122.83 ppm): 11 chemical-shift based assignments, quality = 0.0519, support = 1.27, residual support = 13.8: HD3 LYS+ 117 - HN LYS+ 117 4.65 +/- 0.81 95.716% * 72.6522% (0.05 1.27 13.79) = 99.784% kept HB3 LYS+ 108 - HN LYS+ 117 17.31 +/- 4.36 1.779% * 4.1208% (0.19 0.02 0.02) = 0.105% HB3 LYS+ 63 - HN LYS+ 117 14.96 +/- 4.17 0.844% * 4.1208% (0.19 0.02 0.02) = 0.050% HG3 LYS+ 63 - HN LYS+ 117 14.56 +/- 4.39 0.790% * 3.1493% (0.14 0.02 0.02) = 0.036% HB2 GLU- 109 - HN LYS+ 117 17.28 +/- 3.36 0.485% * 2.3330% (0.11 0.02 0.02) = 0.016% HG3 LYS+ 108 - HN LYS+ 117 17.30 +/- 4.63 0.295% * 1.2719% (0.06 0.02 0.02) = 0.005% HB3 ARG+ 84 - HN LYS+ 117 20.66 +/- 3.24 0.031% * 3.2997% (0.15 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 117 18.79 +/- 2.72 0.052% * 1.8475% (0.08 0.02 0.02) = 0.001% HG3 ARG+ 53 - HN LYS+ 117 26.15 +/- 3.46 0.005% * 2.4994% (0.11 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 33.32 +/- 2.91 0.001% * 3.2997% (0.15 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 31.90 +/- 3.03 0.002% * 1.4056% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 320 (8.21, 8.20, 122.83 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.17) kept Peak 321 (0.86, 8.20, 122.83 ppm): 7 chemical-shift based assignments, quality = 0.0638, support = 2.0, residual support = 13.8: HG2 LYS+ 117 - HN LYS+ 117 4.39 +/- 0.68 98.156% * 91.5044% (0.06 2.00 13.79) = 99.980% kept QG2 VAL 125 - HN LYS+ 117 13.99 +/- 3.98 1.767% * 0.9150% (0.06 0.02 0.02) = 0.018% QG2 ILE 100 - HN LYS+ 117 16.46 +/- 2.27 0.067% * 2.4763% (0.17 0.02 0.02) = 0.002% QD1 LEU 90 - HN LYS+ 117 29.09 +/- 3.41 0.002% * 2.5376% (0.18 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 23.95 +/- 2.71 0.007% * 0.4698% (0.03 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 117 34.31 +/- 2.86 0.001% * 1.6271% (0.11 0.02 0.02) = 0.000% QG1 VAL 13 - HN LYS+ 117 33.61 +/- 2.75 0.001% * 0.4698% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 322 (1.75, 8.36, 122.79 ppm): 5 chemical-shift based assignments, quality = 0.485, support = 0.0105, residual support = 0.0105: HB3 LEU 23 - HN LYS+ 108 18.29 +/- 3.03 51.712% * 23.2546% (0.92 0.02 0.02) = 52.520% kept HB2 LYS+ 117 - HN LYS+ 108 20.33 +/- 4.54 35.077% * 23.8300% (0.95 0.02 0.02) = 36.506% HB ILE 48 - HN LYS+ 108 22.93 +/- 1.56 10.814% * 20.1717% (0.80 0.02 0.02) = 9.527% HB2 LEU 17 - HN LYS+ 108 34.83 +/- 2.03 0.844% * 24.9685% (0.99 0.02 0.02) = 0.921% HB3 GLU- 18 - HN LYS+ 108 31.58 +/- 2.19 1.552% * 7.7753% (0.31 0.02 0.02) = 0.527% Distance limit 5.50 A violated in 20 structures by 12.79 A, eliminated. Peak unassigned. Peak 323 (4.25, 8.36, 122.79 ppm): 23 chemical-shift based assignments, quality = 0.669, support = 2.33, residual support = 7.94: * O HA LYS+ 108 - HN LYS+ 108 2.55 +/- 0.31 61.129% * 63.4655% (0.87 3.02 10.29) = 77.117% kept O HA GLU- 107 - HN LYS+ 108 2.84 +/- 0.35 37.103% * 31.0170% (0.87 1.48 4.30) = 22.876% HA GLU- 109 - HN LYS+ 108 5.10 +/- 0.75 1.760% * 0.1993% (0.41 0.02 4.28) = 0.007% HA PRO 59 - HN LYS+ 108 16.35 +/- 2.31 0.001% * 0.4837% (1.00 0.02 0.02) = 0.000% HA ASN 119 - HN LYS+ 108 18.77 +/- 3.75 0.001% * 0.4205% (0.87 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 108 16.34 +/- 1.81 0.001% * 0.2745% (0.57 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 108 16.93 +/- 2.44 0.001% * 0.2551% (0.53 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 108 18.90 +/- 2.25 0.000% * 0.4348% (0.90 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 108 19.99 +/- 2.23 0.000% * 0.4205% (0.87 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 108 16.79 +/- 2.08 0.001% * 0.1209% (0.25 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 108 17.32 +/- 1.55 0.001% * 0.0959% (0.20 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 108 22.05 +/- 1.39 0.000% * 0.2940% (0.61 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 108 24.53 +/- 1.87 0.000% * 0.4049% (0.84 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 108 23.99 +/- 1.59 0.000% * 0.1690% (0.35 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 108 27.38 +/- 1.66 0.000% * 0.3330% (0.69 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 108 24.21 +/- 1.74 0.000% * 0.0959% (0.20 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 108 25.98 +/- 2.35 0.000% * 0.0959% (0.20 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 108 25.78 +/- 1.68 0.000% * 0.0959% (0.20 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 108 31.54 +/- 2.08 0.000% * 0.2745% (0.57 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 108 30.62 +/- 2.55 0.000% * 0.0849% (0.18 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 108 41.86 +/- 2.39 0.000% * 0.4205% (0.87 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 108 42.49 +/- 2.56 0.000% * 0.4586% (0.95 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 108 40.43 +/- 2.25 0.000% * 0.0849% (0.18 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.74, 8.36, 122.79 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 61 - HN LYS+ 108 20.10 +/- 1.88 67.654% * 11.6994% (0.15 0.02 0.02) = 41.996% HA LYS+ 20 - HN LYS+ 108 25.96 +/- 2.36 16.647% * 45.9902% (0.61 0.02 0.02) = 40.623% HA THR 39 - HN LYS+ 108 28.17 +/- 1.80 8.857% * 18.9071% (0.25 0.02 0.02) = 8.885% HA2 GLY 30 - HN LYS+ 108 30.07 +/- 2.40 6.842% * 23.4032% (0.31 0.02 0.02) = 8.496% Peak unassigned. Peak 325 (1.42, 8.36, 122.79 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+ 113 - HN LYS+ 108 11.66 +/- 2.58 29.884% * 8.9651% (0.76 0.02 0.02) = 32.979% HD3 LYS+ 113 - HN LYS+ 108 12.29 +/- 2.79 26.107% * 10.1757% (0.87 0.02 0.02) = 32.701% HG13 ILE 100 - HN LYS+ 108 11.99 +/- 3.00 40.908% * 6.1719% (0.53 0.02 0.02) = 31.079% HD3 LYS+ 44 - HN LYS+ 108 21.09 +/- 1.67 0.724% * 11.7309% (1.00 0.02 0.02) = 1.045% HG LEU 67 - HN LYS+ 108 19.57 +/- 1.74 1.162% * 6.6415% (0.57 0.02 0.02) = 0.950% HG3 LYS+ 55 - HN LYS+ 108 24.70 +/- 2.87 0.354% * 9.7985% (0.84 0.02 0.02) = 0.427% QG2 THR 38 - HN LYS+ 108 25.07 +/- 1.37 0.246% * 11.0970% (0.95 0.02 0.02) = 0.336% QB ALA 91 - HN LYS+ 108 29.19 +/- 2.40 0.109% * 11.4986% (0.98 0.02 0.02) = 0.154% QB ALA 37 - HN LYS+ 108 28.83 +/- 1.57 0.111% * 8.9651% (0.76 0.02 0.02) = 0.123% QB ALA 93 - HN LYS+ 108 27.50 +/- 2.55 0.158% * 6.1719% (0.53 0.02 0.02) = 0.120% HD3 LYS+ 20 - HN LYS+ 108 26.33 +/- 2.96 0.214% * 2.6117% (0.22 0.02 0.02) = 0.069% HG LEU 90 - HN LYS+ 108 37.43 +/- 2.32 0.023% * 6.1719% (0.53 0.02 0.02) = 0.017% Reference assignment not found: HG3 LYS+ 108 - HN LYS+ 108 Peak unassigned. Peak 326 (8.34, 8.36, 122.79 ppm): 1 diagonal assignment: * HN LYS+ 108 - HN LYS+ 108 (0.61) kept Peak 327 (2.00, 8.36, 122.79 ppm): 14 chemical-shift based assignments, quality = 0.228, support = 1.3, residual support = 5.24: * O HB2 LYS+ 108 - HN LYS+ 108 3.17 +/- 0.57 62.160% * 36.6024% (0.45 2.55 10.29) = 50.877% kept HB3 GLU- 107 - HN LYS+ 108 3.53 +/- 0.37 37.745% * 58.1994% (0.73 2.51 4.30) = 49.122% HG3 PRO 112 - HN LYS+ 108 13.31 +/- 1.72 0.028% * 0.6170% (0.97 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 108 17.61 +/- 4.70 0.024% * 0.4886% (0.76 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 108 13.48 +/- 1.55 0.021% * 0.3547% (0.55 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 108 14.13 +/- 1.74 0.016% * 0.1878% (0.29 0.02 0.02) = 0.000% HB3 MET 118 - HN LYS+ 108 20.67 +/- 4.37 0.002% * 0.6337% (0.99 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LYS+ 108 19.61 +/- 1.83 0.002% * 0.2181% (0.34 0.02 0.02) = 0.000% HG2 PRO 86 - HN LYS+ 108 25.87 +/- 3.95 0.000% * 0.6394% (1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 108 31.25 +/- 2.46 0.000% * 0.6048% (0.95 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 108 28.66 +/- 2.35 0.000% * 0.3364% (0.53 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 108 26.78 +/- 1.49 0.000% * 0.1973% (0.31 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN LYS+ 108 39.37 +/- 2.30 0.000% * 0.6337% (0.99 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 108 42.73 +/- 2.46 0.000% * 0.2866% (0.45 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 332 (8.10, 8.11, 122.55 ppm): 2 diagonal assignments: HN VAL 122 - HN VAL 122 (0.73) kept HN CYS 121 - HN CYS 121 (0.19) Peak 333 (1.95, 8.11, 122.55 ppm): 22 chemical-shift based assignments, quality = 0.245, support = 1.89, residual support = 14.3: HG2 PRO 112 - HN VAL 122 4.43 +/- 0.69 31.224% * 62.7934% (0.30 2.30 17.43) = 82.146% kept HG2 PRO 112 - HN CYS 121 5.05 +/- 0.97 17.082% * 23.1295% (0.14 1.82 3.11) = 16.554% HB VAL 73 - HN VAL 122 5.42 +/- 0.87 13.865% * 0.7569% (0.41 0.02 0.02) = 0.440% HB2 GLU- 75 - HN VAL 122 5.76 +/- 1.26 9.697% * 0.9183% (0.50 0.02 0.02) = 0.373% HB2 GLU- 75 - HN CYS 121 5.34 +/- 1.32 19.545% * 0.4267% (0.23 0.02 0.02) = 0.349% HB VAL 73 - HN CYS 121 6.50 +/- 1.55 7.791% * 0.3517% (0.19 0.02 0.02) = 0.115% HG3 PRO 116 - HN VAL 122 14.65 +/- 3.07 0.210% * 1.3339% (0.73 0.02 0.02) = 0.012% HG3 PRO 116 - HN CYS 121 12.72 +/- 2.16 0.128% * 0.6198% (0.34 0.02 0.02) = 0.003% HB2 PRO 116 - HN VAL 122 14.47 +/- 2.99 0.136% * 0.5017% (0.27 0.02 0.02) = 0.003% HB2 PRO 116 - HN CYS 121 12.29 +/- 2.34 0.252% * 0.2331% (0.13 0.02 0.02) = 0.002% HB3 GLU- 109 - HN VAL 122 14.08 +/- 1.40 0.031% * 1.2646% (0.69 0.02 0.02) = 0.002% HB3 GLU- 109 - HN CYS 121 14.21 +/- 1.68 0.029% * 0.5876% (0.32 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 122 23.51 +/- 3.97 0.006% * 0.6507% (0.36 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 23.28 +/- 3.34 0.003% * 0.3023% (0.17 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 26.37 +/- 1.61 0.001% * 1.1989% (0.65 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 26.99 +/- 1.57 0.001% * 0.5571% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 30.25 +/- 0.97 0.000% * 1.1596% (0.63 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 122 34.83 +/- 1.88 0.000% * 1.3250% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 30.11 +/- 0.98 0.000% * 0.5388% (0.29 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 122 33.37 +/- 2.89 0.000% * 0.5017% (0.27 0.02 0.02) = 0.000% HB VAL 13 - HN CYS 121 35.35 +/- 1.86 0.000% * 0.6156% (0.34 0.02 0.02) = 0.000% HB2 GLU- 10 - HN CYS 121 33.95 +/- 2.48 0.000% * 0.2331% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 334 (0.88, 8.11, 122.55 ppm): 18 chemical-shift based assignments, quality = 0.39, support = 0.0107, residual support = 0.0107: QG2 VAL 125 - HN VAL 122 7.01 +/- 0.39 25.779% * 13.4564% (0.73 0.02 0.02) = 53.512% kept QD1 LEU 67 - HN VAL 122 6.99 +/- 1.08 34.829% * 5.0616% (0.27 0.02 0.02) = 27.195% QD1 LEU 67 - HN CYS 121 7.36 +/- 1.08 28.849% * 2.3518% (0.13 0.02 0.02) = 10.466% QG2 VAL 125 - HN CYS 121 9.75 +/- 0.70 3.774% * 6.2523% (0.34 0.02 0.02) = 3.640% QG2 ILE 100 - HN VAL 122 12.10 +/- 0.62 0.975% * 7.0955% (0.38 0.02 0.02) = 1.068% QG2 VAL 40 - HN VAL 122 12.44 +/- 1.33 0.941% * 7.0955% (0.38 0.02 0.02) = 1.030% QG1 VAL 80 - HN VAL 122 14.55 +/- 1.40 0.366% * 11.6985% (0.63 0.02 0.02) = 0.661% QG2 VAL 40 - HN CYS 121 12.40 +/- 1.14 0.977% * 3.2968% (0.18 0.02 0.02) = 0.497% QG2 ILE 100 - HN CYS 121 12.52 +/- 1.02 0.905% * 3.2968% (0.18 0.02 0.02) = 0.460% QG1 VAL 80 - HN CYS 121 14.64 +/- 1.41 0.366% * 5.4355% (0.29 0.02 0.02) = 0.307% HG3 LYS+ 117 - HN CYS 121 12.59 +/- 1.45 1.025% * 1.9341% (0.10 0.02 0.02) = 0.306% HG3 LYS+ 117 - HN VAL 122 15.02 +/- 1.93 0.379% * 4.1625% (0.23 0.02 0.02) = 0.243% QG1 VAL 47 - HN VAL 122 15.27 +/- 0.90 0.244% * 6.0464% (0.33 0.02 0.02) = 0.227% QG2 VAL 87 - HN VAL 122 16.47 +/- 1.18 0.163% * 7.0955% (0.38 0.02 0.02) = 0.178% QG1 VAL 47 - HN CYS 121 15.30 +/- 0.79 0.243% * 2.8094% (0.15 0.02 0.02) = 0.105% QG2 VAL 87 - HN CYS 121 17.42 +/- 1.81 0.138% * 3.2968% (0.18 0.02 0.02) = 0.070% QD1 LEU 90 - HN VAL 122 23.22 +/- 2.08 0.022% * 6.5645% (0.36 0.02 0.02) = 0.022% QD1 LEU 90 - HN CYS 121 23.76 +/- 2.69 0.026% * 3.0501% (0.17 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 20 structures by 1.51 A, eliminated. Peak unassigned. Peak 335 (3.93, 8.11, 122.55 ppm): 8 chemical-shift based assignments, quality = 0.43, support = 1.45, residual support = 8.9: HA LEU 74 - HN VAL 122 3.71 +/- 1.31 62.023% * 63.4633% (0.56 1.88 11.54) = 77.165% kept HA LEU 74 - HN CYS 121 4.80 +/- 1.82 34.005% * 34.2117% (0.26 2.18 5.56) = 22.807% HA1 GLY 114 - HN VAL 122 10.03 +/- 2.10 1.510% * 0.5729% (0.47 0.02 0.02) = 0.017% HB2 SER 77 - HN VAL 122 9.41 +/- 2.07 1.184% * 0.2462% (0.20 0.02 0.02) = 0.006% HA1 GLY 114 - HN CYS 121 8.90 +/- 2.49 1.005% * 0.2662% (0.22 0.02 0.02) = 0.005% HB2 SER 77 - HN CYS 121 8.47 +/- 1.53 0.271% * 0.1144% (0.09 0.02 0.02) = 0.001% HB THR 96 - HN VAL 122 19.54 +/- 1.25 0.001% * 0.7682% (0.63 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 20.67 +/- 2.20 0.001% * 0.3569% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.09 A, kept. Peak 336 (2.36, 8.11, 122.55 ppm): 14 chemical-shift based assignments, quality = 0.469, support = 1.87, residual support = 14.2: HG2 PRO 112 - HN VAL 122 4.43 +/- 0.69 60.505% * 70.2305% (0.58 2.30 17.43) = 81.377% kept HG2 PRO 112 - HN CYS 121 5.05 +/- 0.97 37.585% * 25.8689% (0.27 1.82 3.11) = 18.619% HB2 LYS+ 78 - HN VAL 122 10.38 +/- 2.11 0.552% * 0.1727% (0.16 0.02 0.02) = 0.002% HB2 LYS+ 78 - HN CYS 121 10.05 +/- 1.49 1.030% * 0.0802% (0.08 0.02 0.02) = 0.002% HB2 TYR 83 - HN VAL 122 12.65 +/- 1.73 0.131% * 0.1197% (0.11 0.02 0.02) = 0.000% HB2 TYR 83 - HN CYS 121 12.95 +/- 1.75 0.182% * 0.0556% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 22.74 +/- 1.08 0.003% * 0.5025% (0.47 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 22.47 +/- 0.84 0.004% * 0.2335% (0.22 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 27.58 +/- 1.54 0.001% * 0.7687% (0.72 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 27.38 +/- 1.82 0.001% * 0.7222% (0.68 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 122 25.83 +/- 1.37 0.002% * 0.3775% (0.36 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 27.33 +/- 1.98 0.001% * 0.3355% (0.32 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 27.21 +/- 1.14 0.001% * 0.3572% (0.34 0.02 0.02) = 0.000% HB3 GLU- 50 - HN CYS 121 25.59 +/- 0.91 0.002% * 0.1754% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 337 (2.18, 8.11, 122.55 ppm): 30 chemical-shift based assignments, quality = 0.579, support = 1.87, residual support = 14.2: HG2 PRO 112 - HN VAL 122 4.43 +/- 0.69 50.406% * 66.9565% (0.71 2.30 17.43) = 81.440% kept HG2 PRO 112 - HN CYS 121 5.05 +/- 0.97 31.064% * 24.6630% (0.33 1.82 3.11) = 18.487% HB3 GLU- 75 - HN VAL 122 6.22 +/- 1.03 7.873% * 0.2219% (0.27 0.02 0.02) = 0.042% HB3 GLU- 75 - HN CYS 121 6.21 +/- 0.80 8.363% * 0.1031% (0.13 0.02 0.02) = 0.021% HB2 ASP- 82 - HN VAL 122 11.92 +/- 2.04 0.203% * 0.5972% (0.73 0.02 0.02) = 0.003% HB2 ASP- 82 - HN CYS 121 11.83 +/- 2.09 0.294% * 0.2775% (0.34 0.02 0.02) = 0.002% HB3 LYS+ 78 - HN CYS 121 10.13 +/- 1.84 1.097% * 0.0487% (0.06 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN VAL 122 10.49 +/- 1.80 0.368% * 0.1048% (0.13 0.02 0.02) = 0.001% HG2 GLN 102 - HN VAL 122 15.16 +/- 1.30 0.034% * 0.5985% (0.73 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 122 16.08 +/- 1.77 0.027% * 0.5865% (0.72 0.02 0.02) = 0.000% HG2 GLU- 64 - HN CYS 121 15.17 +/- 1.91 0.045% * 0.2725% (0.33 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 122 14.38 +/- 1.09 0.046% * 0.2461% (0.30 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 122 16.60 +/- 1.25 0.020% * 0.5531% (0.67 0.02 0.02) = 0.000% HG2 GLN 102 - HN CYS 121 15.09 +/- 1.09 0.032% * 0.2781% (0.34 0.02 0.02) = 0.000% HG3 GLU- 64 - HN CYS 121 15.65 +/- 1.50 0.032% * 0.2570% (0.31 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 122 17.44 +/- 0.56 0.013% * 0.5368% (0.65 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 122 23.75 +/- 4.02 0.008% * 0.4346% (0.53 0.02 0.02) = 0.000% HB VAL 99 - HN CYS 121 17.96 +/- 1.38 0.014% * 0.2494% (0.30 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 122 22.82 +/- 3.31 0.005% * 0.5525% (0.67 0.02 0.02) = 0.000% HG2 MET 126 - HN CYS 121 16.79 +/- 1.74 0.019% * 0.1143% (0.14 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 122 18.80 +/- 1.25 0.008% * 0.1664% (0.20 0.02 0.02) = 0.000% HG2 PRO 104 - HN CYS 121 23.48 +/- 3.47 0.005% * 0.2019% (0.25 0.02 0.02) = 0.000% HB3 PRO 104 - HN CYS 121 22.51 +/- 2.77 0.004% * 0.2567% (0.31 0.02 0.02) = 0.000% HB VAL 47 - HN CYS 121 18.75 +/- 0.95 0.010% * 0.0773% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 22.74 +/- 1.08 0.003% * 0.1836% (0.22 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 27.38 +/- 1.82 0.001% * 0.3738% (0.46 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 22.47 +/- 0.84 0.003% * 0.0853% (0.10 0.02 0.02) = 0.000% HG2 GLN 16 - HN VAL 122 30.49 +/- 1.66 0.000% * 0.5662% (0.69 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 27.33 +/- 1.98 0.001% * 0.1737% (0.21 0.02 0.02) = 0.000% HG2 GLN 16 - HN CYS 121 31.08 +/- 1.86 0.001% * 0.2631% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 338 (4.42, 8.11, 122.55 ppm): 20 chemical-shift based assignments, quality = 0.246, support = 0.416, residual support = 9.67: HA PRO 112 - HN VAL 122 5.82 +/- 0.96 40.630% * 47.8286% (0.44 0.75 17.43) = 55.487% kept HA PRO 112 - HN CYS 121 5.79 +/- 1.29 44.739% * 34.4417% (0.21 1.16 3.11) = 43.996% HA LYS+ 111 - HN VAL 122 7.83 +/- 0.80 5.378% * 1.5270% (0.53 0.02 0.02) = 0.234% HA LYS+ 66 - HN VAL 122 9.67 +/- 1.18 1.601% * 2.0982% (0.73 0.02 0.02) = 0.096% HA LYS+ 111 - HN CYS 121 8.41 +/- 1.11 3.198% * 0.7095% (0.25 0.02 0.02) = 0.065% HA LYS+ 66 - HN CYS 121 9.47 +/- 0.82 1.684% * 0.9749% (0.34 0.02 0.02) = 0.047% HA PRO 116 - HN VAL 122 12.35 +/- 2.54 0.906% * 1.4444% (0.50 0.02 0.02) = 0.037% HA PRO 116 - HN CYS 121 10.29 +/- 1.87 1.675% * 0.6711% (0.23 0.02 0.02) = 0.032% HA PRO 86 - HN VAL 122 16.52 +/- 1.24 0.055% * 1.6070% (0.56 0.02 0.02) = 0.003% HA PRO 86 - HN CYS 121 17.78 +/- 2.64 0.056% * 0.7467% (0.26 0.02 0.02) = 0.001% HB THR 24 - HN VAL 122 21.44 +/- 1.36 0.011% * 1.4444% (0.50 0.02 0.02) = 0.000% HA PRO 104 - HN VAL 122 21.36 +/- 2.38 0.014% * 0.8645% (0.30 0.02 0.02) = 0.000% HA THR 95 - HN VAL 122 20.97 +/- 1.34 0.012% * 0.6490% (0.23 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 22.32 +/- 1.60 0.009% * 0.6711% (0.23 0.02 0.02) = 0.000% HA PRO 104 - HN CYS 121 21.05 +/- 2.11 0.014% * 0.4017% (0.14 0.02 0.02) = 0.000% HA THR 95 - HN CYS 121 21.89 +/- 2.14 0.011% * 0.3016% (0.10 0.02 0.02) = 0.000% HA HIS+ 14 - HN VAL 122 31.85 +/- 1.38 0.001% * 1.8859% (0.65 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 122 26.66 +/- 1.15 0.003% * 0.5847% (0.20 0.02 0.02) = 0.000% HA ASN 57 - HN CYS 121 26.28 +/- 0.86 0.003% * 0.2717% (0.09 0.02 0.02) = 0.000% HA HIS+ 14 - HN CYS 121 32.20 +/- 1.59 0.001% * 0.8762% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.58 A, eliminated. Peak unassigned. Peak 339 (1.18, 8.11, 122.55 ppm): 10 chemical-shift based assignments, quality = 0.537, support = 1.42, residual support = 8.66: HB2 LEU 74 - HN VAL 122 6.14 +/- 1.41 60.447% * 64.3963% (0.72 1.89 11.54) = 75.070% kept HB2 LEU 74 - HN CYS 121 6.78 +/- 1.55 39.238% * 32.9416% (0.33 2.08 5.56) = 24.928% QG2 THR 106 - HN VAL 122 18.04 +/- 2.08 0.061% * 0.6576% (0.69 0.02 0.02) = 0.001% QG2 THR 106 - HN CYS 121 17.72 +/- 2.30 0.079% * 0.3055% (0.32 0.02 0.02) = 0.000% HB2 LEU 43 - HN VAL 122 19.18 +/- 1.55 0.038% * 0.6030% (0.63 0.02 0.02) = 0.000% HG3 PRO 59 - HN VAL 122 19.01 +/- 1.92 0.041% * 0.4497% (0.47 0.02 0.02) = 0.000% HB2 LEU 43 - HN CYS 121 19.10 +/- 1.60 0.038% * 0.2802% (0.29 0.02 0.02) = 0.000% HG3 PRO 59 - HN CYS 121 18.77 +/- 1.67 0.042% * 0.2089% (0.22 0.02 0.02) = 0.000% QB ALA 33 - HN VAL 122 24.32 +/- 1.30 0.008% * 0.1073% (0.11 0.02 0.02) = 0.000% QB ALA 33 - HN CYS 121 24.60 +/- 1.25 0.007% * 0.0498% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.84 A, kept. Peak 340 (8.18, 8.18, 122.72 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.09) kept Peak 341 (0.87, 8.18, 122.72 ppm): 7 chemical-shift based assignments, quality = 0.0911, support = 0.0107, residual support = 0.0107: QG2 VAL 125 - HN LYS+ 117 13.99 +/- 3.98 45.350% * 21.3732% (0.17 0.02 0.02) = 53.739% kept QG2 ILE 100 - HN LYS+ 117 16.46 +/- 2.27 23.983% * 26.4557% (0.21 0.02 0.02) = 35.177% QG2 VAL 40 - HN LYS+ 117 16.30 +/- 2.78 20.631% * 4.3152% (0.03 0.02 0.02) = 4.936% QG1 VAL 80 - HN LYS+ 117 18.80 +/- 3.10 7.695% * 11.4976% (0.09 0.02 0.02) = 4.905% QD1 LEU 90 - HN LYS+ 117 29.09 +/- 3.41 0.554% * 25.8168% (0.20 0.02 0.02) = 0.794% QG2 VAL 87 - HN LYS+ 117 24.03 +/- 2.36 1.578% * 4.3152% (0.03 0.02 0.02) = 0.378% QG2 VAL 13 - HN LYS+ 117 34.31 +/- 2.86 0.209% * 6.2264% (0.05 0.02 0.02) = 0.072% Distance limit 5.50 A violated in 20 structures by 8.49 A, eliminated. Peak unassigned. Peak 342 (4.67, 8.11, 122.75 ppm): 8 chemical-shift based assignments, quality = 0.143, support = 0.999, residual support = 0.985: O HA LYS+ 120 - HN CYS 121 2.80 +/- 0.62 97.926% * 77.0196% (0.14 1.00 0.99) = 99.871% kept HA LYS+ 120 - HN VAL 122 6.21 +/- 0.85 1.892% * 4.6163% (0.43 0.02 0.02) = 0.116% HA TYR 83 - HN VAL 122 10.26 +/- 1.70 0.128% * 6.7055% (0.62 0.02 0.02) = 0.011% HA TYR 83 - HN CYS 121 10.77 +/- 1.94 0.053% * 2.2375% (0.21 0.02 0.02) = 0.002% HA ASN 89 - HN VAL 122 22.85 +/- 2.36 0.001% * 6.0270% (0.56 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 121 23.66 +/- 2.39 0.000% * 2.0111% (0.19 0.02 0.02) = 0.000% HA GLN 16 - HN VAL 122 29.71 +/- 1.55 0.000% * 1.0369% (0.10 0.02 0.02) = 0.000% HA GLN 16 - HN CYS 121 30.39 +/- 1.96 0.000% * 0.3460% (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 (8.10, 8.11, 122.75 ppm): 2 diagonal assignments: HN VAL 122 - HN VAL 122 (0.62) kept HN CYS 121 - HN CYS 121 (0.12) Peak 344 (0.89, 8.11, 122.75 ppm): Eliminated by volume filter. No tentative assignment possible. 18 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 125 - HN VAL 122 7.01 +/- 0.39 25.779% * 12.7060% (0.59 0.02 0.02) = 47.387% QD1 LEU 67 - HN VAL 122 6.99 +/- 1.08 34.829% * 7.0668% (0.33 0.02 0.02) = 35.608% QD1 LEU 67 - HN CYS 121 7.36 +/- 1.08 28.849% * 2.3581% (0.11 0.02 0.02) = 9.842% QG2 VAL 125 - HN CYS 121 9.75 +/- 0.70 3.774% * 4.2398% (0.20 0.02 0.02) = 2.315% QG2 VAL 40 - HN VAL 122 12.44 +/- 1.33 0.941% * 9.2265% (0.43 0.02 0.02) = 1.257% QG2 ILE 100 - HN VAL 122 12.10 +/- 0.62 0.975% * 5.0411% (0.23 0.02 0.02) = 0.711% QG1 VAL 80 - HN VAL 122 14.55 +/- 1.40 0.366% * 12.9627% (0.60 0.02 0.02) = 0.686% QG2 VAL 40 - HN CYS 121 12.40 +/- 1.14 0.977% * 3.0788% (0.14 0.02 0.02) = 0.435% HG3 LYS+ 117 - HN VAL 122 15.02 +/- 1.93 0.379% * 6.0219% (0.28 0.02 0.02) = 0.330% HG3 LYS+ 117 - HN CYS 121 12.59 +/- 1.45 1.025% * 2.0094% (0.09 0.02 0.02) = 0.298% QG1 VAL 47 - HN VAL 122 15.27 +/- 0.90 0.244% * 8.1468% (0.38 0.02 0.02) = 0.287% QG1 VAL 80 - HN CYS 121 14.64 +/- 1.41 0.366% * 4.3255% (0.20 0.02 0.02) = 0.229% QG2 ILE 100 - HN CYS 121 12.52 +/- 1.02 0.905% * 1.6822% (0.08 0.02 0.02) = 0.220% QG2 VAL 87 - HN VAL 122 16.47 +/- 1.18 0.163% * 9.2265% (0.43 0.02 0.02) = 0.217% QG1 VAL 47 - HN CYS 121 15.30 +/- 0.79 0.243% * 2.7185% (0.13 0.02 0.02) = 0.095% QG2 VAL 87 - HN CYS 121 17.42 +/- 1.81 0.138% * 3.0788% (0.14 0.02 0.02) = 0.061% QD1 LEU 90 - HN VAL 122 23.22 +/- 2.08 0.022% * 4.5817% (0.21 0.02 0.02) = 0.015% QD1 LEU 90 - HN CYS 121 23.76 +/- 2.69 0.026% * 1.5289% (0.07 0.02 0.02) = 0.006% Peak unassigned. Peak 345 (1.96, 8.11, 122.75 ppm): 24 chemical-shift based assignments, quality = 0.226, support = 1.98, residual support = 15.0: HG2 PRO 112 - HN VAL 122 4.43 +/- 0.69 31.212% * 68.5126% (0.26 2.30 17.43) = 86.314% kept HG2 PRO 112 - HN CYS 121 5.05 +/- 0.97 17.076% * 18.1238% (0.09 1.82 3.11) = 12.492% HB VAL 73 - HN VAL 122 5.42 +/- 0.87 13.860% * 1.0313% (0.45 0.02 0.02) = 0.577% HB2 GLU- 75 - HN VAL 122 5.76 +/- 1.26 9.693% * 0.7472% (0.33 0.02 0.02) = 0.292% HB2 GLU- 75 - HN CYS 121 5.34 +/- 1.32 19.537% * 0.2493% (0.11 0.02 0.02) = 0.197% HB VAL 73 - HN CYS 121 6.50 +/- 1.55 7.788% * 0.3441% (0.15 0.02 0.02) = 0.108% HG3 PRO 116 - HN VAL 122 14.65 +/- 3.07 0.210% * 1.3921% (0.61 0.02 0.02) = 0.012% HG3 PRO 116 - HN CYS 121 12.72 +/- 2.16 0.128% * 0.4645% (0.20 0.02 0.02) = 0.002% HB2 PRO 116 - HN VAL 122 14.47 +/- 2.99 0.135% * 0.3541% (0.16 0.02 0.02) = 0.002% HB3 GLU- 109 - HN VAL 122 14.08 +/- 1.40 0.031% * 1.4171% (0.62 0.02 0.02) = 0.002% HB2 PRO 116 - HN CYS 121 12.29 +/- 2.34 0.252% * 0.1182% (0.05 0.02 0.02) = 0.001% HB3 GLU- 109 - HN CYS 121 14.21 +/- 1.68 0.029% * 0.4729% (0.21 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 122 23.51 +/- 3.97 0.006% * 0.9187% (0.40 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN VAL 122 16.00 +/- 2.24 0.017% * 0.2811% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN CYS 121 15.99 +/- 2.53 0.021% * 0.0938% (0.04 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 23.28 +/- 3.34 0.003% * 0.3066% (0.13 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 26.37 +/- 1.61 0.001% * 1.0854% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 30.25 +/- 0.97 0.000% * 1.0313% (0.45 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 26.99 +/- 1.57 0.001% * 0.3622% (0.16 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 122 34.83 +/- 1.88 0.000% * 1.4076% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 30.11 +/- 0.98 0.000% * 0.3441% (0.15 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 122 33.37 +/- 2.89 0.000% * 0.3541% (0.16 0.02 0.02) = 0.000% HB VAL 13 - HN CYS 121 35.35 +/- 1.86 0.000% * 0.4697% (0.21 0.02 0.02) = 0.000% HB2 GLU- 10 - HN CYS 121 33.95 +/- 2.48 0.000% * 0.1182% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 346 (3.93, 8.11, 122.75 ppm): 8 chemical-shift based assignments, quality = 0.412, support = 1.55, residual support = 9.51: HA LEU 74 - HN VAL 122 3.71 +/- 1.31 62.023% * 70.4912% (0.50 1.88 11.54) = 82.467% kept HA LEU 74 - HN CYS 121 4.80 +/- 1.82 34.005% * 27.2906% (0.17 2.18 5.56) = 17.505% HA1 GLY 114 - HN VAL 122 10.03 +/- 2.10 1.510% * 0.6449% (0.43 0.02 0.02) = 0.018% HB2 SER 77 - HN VAL 122 9.41 +/- 2.07 1.184% * 0.2341% (0.16 0.02 0.02) = 0.005% HA1 GLY 114 - HN CYS 121 8.90 +/- 2.49 1.005% * 0.2152% (0.14 0.02 0.02) = 0.004% HB2 SER 77 - HN CYS 121 8.47 +/- 1.53 0.271% * 0.0781% (0.05 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 19.54 +/- 1.25 0.001% * 0.7842% (0.52 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 20.67 +/- 2.20 0.001% * 0.2617% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.09 A, kept. Peak 347 (2.19, 8.11, 122.75 ppm): 32 chemical-shift based assignments, quality = 0.528, support = 1.97, residual support = 15.0: HG2 PRO 112 - HN VAL 122 4.43 +/- 0.69 51.149% * 72.6074% (0.61 2.30 17.43) = 85.967% kept HG2 PRO 112 - HN CYS 121 5.05 +/- 0.97 31.445% * 19.2070% (0.21 1.82 3.11) = 13.981% HB3 GLU- 75 - HN VAL 122 6.22 +/- 1.03 7.965% * 0.1837% (0.18 0.02 0.02) = 0.034% HB3 GLU- 75 - HN CYS 121 6.21 +/- 0.80 8.478% * 0.0613% (0.06 0.02 0.02) = 0.012% HB2 ASP- 82 - HN VAL 122 11.92 +/- 2.04 0.206% * 0.5367% (0.52 0.02 0.02) = 0.003% HB2 ASP- 82 - HN CYS 121 11.83 +/- 2.09 0.304% * 0.1791% (0.17 0.02 0.02) = 0.001% HG2 MET 126 - HN VAL 122 14.38 +/- 1.09 0.047% * 0.5145% (0.50 0.02 0.02) = 0.001% HG2 GLN 102 - HN VAL 122 15.16 +/- 1.30 0.035% * 0.5145% (0.50 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 122 16.08 +/- 1.77 0.027% * 0.6418% (0.62 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 122 16.60 +/- 1.25 0.020% * 0.5541% (0.54 0.02 0.02) = 0.000% HG2 GLU- 64 - HN CYS 121 15.17 +/- 1.91 0.046% * 0.2142% (0.21 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 122 17.44 +/- 0.56 0.014% * 0.6298% (0.61 0.02 0.02) = 0.000% HG3 GLU- 64 - HN CYS 121 15.65 +/- 1.50 0.032% * 0.1849% (0.18 0.02 0.02) = 0.000% HG2 GLN 102 - HN CYS 121 15.09 +/- 1.09 0.033% * 0.1717% (0.17 0.02 0.02) = 0.000% HG3 MET 126 - HN VAL 122 14.20 +/- 1.29 0.044% * 0.1272% (0.12 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 122 22.82 +/- 3.31 0.006% * 0.6201% (0.60 0.02 0.02) = 0.000% HG2 MET 126 - HN CYS 121 16.79 +/- 1.74 0.019% * 0.1717% (0.17 0.02 0.02) = 0.000% HB VAL 99 - HN CYS 121 17.96 +/- 1.38 0.015% * 0.2102% (0.20 0.02 0.02) = 0.000% HG3 MET 97 - HN VAL 122 15.18 +/- 1.66 0.033% * 0.0870% (0.08 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 122 23.75 +/- 4.02 0.008% * 0.2192% (0.21 0.02 0.02) = 0.000% HG3 MET 97 - HN CYS 121 15.77 +/- 1.85 0.038% * 0.0290% (0.03 0.02 0.02) = 0.000% HB3 PRO 104 - HN CYS 121 22.51 +/- 2.77 0.004% * 0.2069% (0.20 0.02 0.02) = 0.000% HG3 MET 126 - HN CYS 121 16.72 +/- 1.94 0.018% * 0.0424% (0.04 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 22.74 +/- 1.08 0.003% * 0.2073% (0.20 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 27.38 +/- 1.82 0.001% * 0.4300% (0.42 0.02 0.02) = 0.000% HG2 PRO 104 - HN CYS 121 23.48 +/- 3.47 0.005% * 0.0731% (0.07 0.02 0.02) = 0.000% HG2 GLN 16 - HN VAL 122 30.49 +/- 1.66 0.000% * 0.6078% (0.59 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 22.47 +/- 0.84 0.003% * 0.0692% (0.07 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 27.33 +/- 1.98 0.001% * 0.1435% (0.14 0.02 0.02) = 0.000% HG3 GLN 16 - HN VAL 122 30.40 +/- 1.98 0.001% * 0.2641% (0.26 0.02 0.02) = 0.000% HG2 GLN 16 - HN CYS 121 31.08 +/- 1.86 0.001% * 0.2028% (0.20 0.02 0.02) = 0.000% HG3 GLN 16 - HN CYS 121 31.02 +/- 1.71 0.001% * 0.0881% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 348 (1.19, 8.11, 122.75 ppm): 8 chemical-shift based assignments, quality = 0.346, support = 1.53, residual support = 9.31: HB2 LEU 74 - HN VAL 122 6.14 +/- 1.41 59.414% * 72.0197% (0.43 1.89 11.54) = 80.705% kept HB2 LEU 74 - HN CYS 121 6.78 +/- 1.55 38.645% * 26.4583% (0.14 2.08 5.56) = 19.285% HB2 LEU 67 - HN VAL 122 11.27 +/- 1.12 0.968% * 0.4164% (0.23 0.02 0.02) = 0.008% HB2 LEU 67 - HN CYS 121 11.56 +/- 1.19 0.761% * 0.1389% (0.08 0.02 0.02) = 0.002% QG2 THR 106 - HN VAL 122 18.04 +/- 2.08 0.060% * 0.4164% (0.23 0.02 0.02) = 0.000% HB2 LEU 43 - HN VAL 122 19.18 +/- 1.55 0.038% * 0.3085% (0.17 0.02 0.02) = 0.000% QG2 THR 106 - HN CYS 121 17.72 +/- 2.30 0.078% * 0.1389% (0.08 0.02 0.02) = 0.000% HB2 LEU 43 - HN CYS 121 19.10 +/- 1.60 0.037% * 0.1029% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.84 A, kept. Peak 349 (2.35, 8.11, 122.75 ppm): 12 chemical-shift based assignments, quality = 0.433, support = 1.97, residual support = 15.0: HG2 PRO 112 - HN VAL 122 4.43 +/- 0.69 61.458% * 76.4644% (0.50 2.30 17.43) = 85.877% kept HG2 PRO 112 - HN CYS 121 5.05 +/- 0.97 38.205% * 20.2273% (0.17 1.82 3.11) = 14.122% HB2 TYR 83 - HN VAL 122 12.65 +/- 1.73 0.133% * 0.2813% (0.21 0.02 0.02) = 0.001% HB2 TYR 83 - HN CYS 121 12.95 +/- 1.75 0.187% * 0.0939% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 22.74 +/- 1.08 0.004% * 0.5227% (0.40 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 27.38 +/- 1.82 0.001% * 0.7821% (0.59 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 27.58 +/- 1.54 0.001% * 0.6889% (0.52 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 22.47 +/- 0.84 0.004% * 0.1744% (0.13 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 27.33 +/- 1.98 0.001% * 0.2610% (0.20 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 122 25.83 +/- 1.37 0.002% * 0.2056% (0.16 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 27.21 +/- 1.14 0.001% * 0.2299% (0.17 0.02 0.02) = 0.000% HB3 GLU- 50 - HN CYS 121 25.59 +/- 0.91 0.002% * 0.0686% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 350 (0.85, 8.21, 122.47 ppm): 8 chemical-shift based assignments, quality = 0.736, support = 2.0, residual support = 13.8: HG2 LYS+ 117 - HN LYS+ 117 4.39 +/- 0.68 99.912% * 95.8070% (0.74 2.00 13.79) = 100.000% kept QG2 ILE 100 - HN LYS+ 117 16.46 +/- 2.27 0.067% * 0.5142% (0.39 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 23.95 +/- 2.71 0.007% * 0.6957% (0.53 0.02 0.02) = 0.000% QG1 VAL 94 - HN LYS+ 117 25.00 +/- 2.40 0.005% * 0.3913% (0.30 0.02 0.02) = 0.000% QD1 LEU 90 - HN LYS+ 117 29.09 +/- 3.41 0.002% * 0.5583% (0.43 0.02 0.02) = 0.000% QD2 LEU 17 - HN LYS+ 117 24.57 +/- 2.66 0.005% * 0.2009% (0.15 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 117 34.31 +/- 2.86 0.001% * 1.1369% (0.87 0.02 0.02) = 0.000% QG1 VAL 13 - HN LYS+ 117 33.61 +/- 2.75 0.001% * 0.6957% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 351 (8.21, 8.21, 122.47 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.61) kept Peak 352 (1.80, 8.21, 122.47 ppm): 11 chemical-shift based assignments, quality = 0.271, support = 1.27, residual support = 13.8: HD3 LYS+ 117 - HN LYS+ 117 4.65 +/- 0.81 95.716% * 74.6950% (0.27 1.27 13.79) = 99.806% kept HB3 LYS+ 108 - HN LYS+ 117 17.31 +/- 4.36 1.779% * 3.8080% (0.88 0.02 0.02) = 0.095% HB3 LYS+ 63 - HN LYS+ 117 14.96 +/- 4.17 0.844% * 3.8080% (0.88 0.02 0.02) = 0.045% HG3 LYS+ 63 - HN LYS+ 117 14.56 +/- 4.39 0.790% * 2.7714% (0.64 0.02 0.02) = 0.031% HB2 GLU- 109 - HN LYS+ 117 17.28 +/- 3.36 0.485% * 2.3148% (0.53 0.02 0.02) = 0.016% HG3 LYS+ 108 - HN LYS+ 117 17.30 +/- 4.63 0.295% * 1.3018% (0.30 0.02 0.02) = 0.005% HB3 ARG+ 84 - HN LYS+ 117 20.66 +/- 3.24 0.031% * 3.1878% (0.74 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 117 18.79 +/- 2.72 0.052% * 1.8577% (0.43 0.02 0.02) = 0.001% HG3 ARG+ 53 - HN LYS+ 117 26.15 +/- 3.46 0.005% * 2.1607% (0.50 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 33.32 +/- 2.91 0.001% * 2.9167% (0.67 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 31.90 +/- 3.03 0.002% * 1.1780% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 353 (1.37, 8.21, 122.47 ppm): 9 chemical-shift based assignments, quality = 0.51, support = 0.0116, residual support = 0.0116: HG2 LYS+ 78 - HN LYS+ 117 15.47 +/- 4.02 52.236% * 15.0957% (0.88 0.02 0.02) = 58.009% kept HG13 ILE 68 - HN LYS+ 117 18.06 +/- 2.32 21.513% * 11.5622% (0.67 0.02 0.02) = 18.299% QG2 THR 39 - HN LYS+ 117 18.23 +/- 2.97 17.198% * 13.9661% (0.81 0.02 0.02) = 17.669% HG3 LYS+ 81 - HN LYS+ 117 22.56 +/- 4.11 4.805% * 8.5655% (0.50 0.02 0.02) = 3.028% HG3 ARG+ 22 - HN LYS+ 117 27.82 +/- 2.42 1.609% * 8.5655% (0.50 0.02 0.02) = 1.014% HB3 LYS+ 20 - HN LYS+ 117 30.41 +/- 2.89 0.827% * 13.1236% (0.76 0.02 0.02) = 0.798% HB3 LEU 17 - HN LYS+ 117 31.83 +/- 3.10 0.600% * 10.3924% (0.61 0.02 0.02) = 0.459% QB ALA 11 - HN LYS+ 117 34.09 +/- 3.06 0.427% * 13.5684% (0.79 0.02 0.02) = 0.427% HD3 LYS+ 20 - HN LYS+ 117 30.80 +/- 2.78 0.785% * 5.1607% (0.30 0.02 0.02) = 0.298% Distance limit 5.50 A violated in 20 structures by 9.97 A, eliminated. Peak unassigned. Peak 354 (4.36, 8.21, 122.47 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 LYS+ 60 - HN LYS+ 117 18.19 +/- 4.12 46.252% * 13.9052% (0.61 0.02 0.02) = 43.015% HB THR 61 - HN LYS+ 117 19.17 +/- 4.24 33.098% * 18.6868% (0.81 0.02 0.02) = 41.367% HA ALA 37 - HN LYS+ 117 25.47 +/- 3.54 9.401% * 11.4608% (0.50 0.02 0.02) = 7.207% HA2 GLY 26 - HN LYS+ 117 30.38 +/- 3.10 2.316% * 19.8424% (0.86 0.02 0.02) = 3.074% HA TRP 51 - HN LYS+ 117 28.69 +/- 3.63 2.920% * 14.6996% (0.64 0.02 0.02) = 2.870% HA SER 88 - HN LYS+ 117 29.81 +/- 3.09 3.724% * 4.5068% (0.20 0.02 0.02) = 1.123% HA SER 27 - HN LYS+ 117 33.47 +/- 2.82 1.317% * 10.6504% (0.46 0.02 0.02) = 0.938% HA ALA 91 - HN LYS+ 117 36.46 +/- 2.97 0.973% * 6.2480% (0.27 0.02 0.02) = 0.407% Peak unassigned. Peak 355 (4.78, 8.21, 122.47 ppm): 2 chemical-shift based assignments, quality = 0.156, support = 0.0127, residual support = 0.0127: HA LEU 23 - HN LYS+ 117 26.32 +/- 2.60 86.216% * 21.7929% (0.24 0.02 0.02) = 63.542% kept HA ASN 15 - HN LYS+ 117 35.98 +/- 3.06 13.784% * 78.2071% (0.88 0.02 0.02) = 36.458% Distance limit 5.50 A violated in 20 structures by 20.82 A, eliminated. Peak unassigned. Peak 356 (3.93, 8.07, 122.58 ppm): 8 chemical-shift based assignments, quality = 0.345, support = 1.27, residual support = 3.26: HA LEU 74 - HN CYS 121 4.80 +/- 1.82 34.005% * 70.2830% (0.59 2.18 5.56) = 58.585% kept HA LEU 74 - HN VAL 122 3.71 +/- 1.31 62.023% * 27.2219% (0.26 1.88 11.54) = 41.387% HA1 GLY 114 - HN CYS 121 8.90 +/- 2.49 1.005% * 0.5325% (0.48 0.02 0.02) = 0.013% HA1 GLY 114 - HN VAL 122 10.03 +/- 2.10 1.510% * 0.2393% (0.22 0.02 0.02) = 0.009% HB2 SER 77 - HN VAL 122 9.41 +/- 2.07 1.184% * 0.1442% (0.13 0.02 0.02) = 0.004% HB2 SER 77 - HN CYS 121 8.47 +/- 1.53 0.271% * 0.3208% (0.29 0.02 0.02) = 0.002% HB THR 96 - HN CYS 121 20.67 +/- 2.20 0.001% * 0.8682% (0.79 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 19.54 +/- 1.25 0.001% * 0.3901% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 10 structures by 0.47 A, eliminated. Peak unassigned. Peak 357 (1.17, 8.07, 122.58 ppm): 10 chemical-shift based assignments, quality = 0.439, support = 1.28, residual support = 3.41: HB2 LEU 74 - HN CYS 121 6.78 +/- 1.55 39.238% * 68.4486% (0.72 2.08 5.56) = 61.393% kept HB2 LEU 74 - HN VAL 122 6.14 +/- 1.41 60.447% * 27.9384% (0.32 1.89 11.54) = 38.603% QG2 THR 106 - HN CYS 121 17.72 +/- 2.30 0.079% * 0.7859% (0.85 0.02 0.02) = 0.001% HB2 LEU 43 - HN CYS 121 19.10 +/- 1.60 0.038% * 0.7806% (0.85 0.02 0.02) = 0.001% HG3 PRO 59 - HN CYS 121 18.77 +/- 1.67 0.042% * 0.6832% (0.74 0.02 0.02) = 0.001% QG2 THR 106 - HN VAL 122 18.04 +/- 2.08 0.061% * 0.3531% (0.38 0.02 0.02) = 0.000% HB2 LEU 43 - HN VAL 122 19.18 +/- 1.55 0.038% * 0.3508% (0.38 0.02 0.02) = 0.000% HG3 PRO 59 - HN VAL 122 19.01 +/- 1.92 0.041% * 0.3070% (0.33 0.02 0.02) = 0.000% QB ALA 33 - HN CYS 121 24.60 +/- 1.25 0.007% * 0.2431% (0.26 0.02 0.02) = 0.000% QB ALA 33 - HN VAL 122 24.32 +/- 1.30 0.008% * 0.1092% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 12 structures by 1.47 A, eliminated. Peak unassigned. Peak 358 (4.42, 8.07, 122.58 ppm): 22 chemical-shift based assignments, quality = 0.303, support = 0.917, residual support = 2.45: HA PRO 112 - HN CYS 121 5.79 +/- 1.29 43.771% * 62.8924% (0.38 1.16 3.11) = 78.866% kept HA PRO 112 - HN VAL 122 5.82 +/- 0.96 39.322% * 18.2357% (0.17 0.75 17.43) = 20.543% HA LYS+ 111 - HN CYS 121 8.41 +/- 1.11 3.107% * 2.0937% (0.74 0.02 0.02) = 0.186% HA LYS+ 111 - HN VAL 122 7.83 +/- 0.80 5.211% * 0.9409% (0.33 0.02 0.02) = 0.140% HA LYS+ 66 - HN CYS 121 9.47 +/- 0.82 1.635% * 2.2833% (0.81 0.02 0.02) = 0.107% HA PRO 116 - HN CYS 121 10.29 +/- 1.87 1.634% * 1.2699% (0.45 0.02 0.02) = 0.059% HA LYS+ 66 - HN VAL 122 9.67 +/- 1.18 1.551% * 1.0260% (0.36 0.02 0.02) = 0.046% HA MET 118 - HN CYS 121 8.80 +/- 0.52 2.182% * 0.4777% (0.17 0.02 0.02) = 0.030% HA PRO 116 - HN VAL 122 12.35 +/- 2.54 0.873% * 0.5707% (0.20 0.02 0.02) = 0.014% HA MET 118 - HN VAL 122 11.65 +/- 1.44 0.530% * 0.2147% (0.08 0.02 0.02) = 0.003% HA PRO 86 - HN CYS 121 17.78 +/- 2.64 0.054% * 1.4640% (0.52 0.02 0.02) = 0.002% HA PRO 86 - HN VAL 122 16.52 +/- 1.24 0.053% * 0.6579% (0.23 0.02 0.02) = 0.001% HB THR 24 - HN CYS 121 22.32 +/- 1.60 0.008% * 2.0161% (0.72 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 21.44 +/- 1.36 0.011% * 0.9060% (0.32 0.02 0.02) = 0.000% HA PRO 104 - HN CYS 121 21.05 +/- 2.11 0.013% * 0.6711% (0.24 0.02 0.02) = 0.000% HA THR 95 - HN CYS 121 21.89 +/- 2.14 0.011% * 0.4777% (0.17 0.02 0.02) = 0.000% HA PRO 104 - HN VAL 122 21.36 +/- 2.38 0.014% * 0.3016% (0.11 0.02 0.02) = 0.000% HA THR 95 - HN VAL 122 20.97 +/- 1.34 0.012% * 0.2147% (0.08 0.02 0.02) = 0.000% HA HIS+ 14 - HN CYS 121 32.20 +/- 1.59 0.001% * 1.8446% (0.65 0.02 0.02) = 0.000% HA ASN 57 - HN CYS 121 26.28 +/- 0.86 0.003% * 0.4227% (0.15 0.02 0.02) = 0.000% HA HIS+ 14 - HN VAL 122 31.85 +/- 1.38 0.001% * 0.8289% (0.29 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 122 26.66 +/- 1.15 0.003% * 0.1900% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 10 structures by 0.72 A, eliminated. Peak unassigned. Peak 359 (1.95, 8.07, 122.58 ppm): Eliminated by volume filter. No tentative assignment possible. 26 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 PRO 112 - HN VAL 122 4.43 +/- 0.69 31.223% * 30.1811% (0.15 2.30 17.43) = 49.820% HG2 PRO 112 - HN CYS 121 5.05 +/- 0.97 17.081% * 53.2435% (0.34 1.82 3.11) = 48.082% HB2 GLU- 75 - HN CYS 121 5.34 +/- 1.32 19.544% * 1.3357% (0.77 0.02 0.02) = 1.380% HB2 GLU- 75 - HN VAL 122 5.76 +/- 1.26 9.696% * 0.6002% (0.35 0.02 0.02) = 0.308% HB VAL 73 - HN CYS 121 6.50 +/- 1.55 7.790% * 0.5080% (0.29 0.02 0.02) = 0.209% HB VAL 73 - HN VAL 122 5.42 +/- 0.87 13.864% * 0.2283% (0.13 0.02 0.02) = 0.167% HB2 PRO 116 - HN CYS 121 12.29 +/- 2.34 0.252% * 0.9033% (0.52 0.02 0.02) = 0.012% HG3 PRO 116 - HN CYS 121 12.72 +/- 2.16 0.128% * 1.3357% (0.77 0.02 0.02) = 0.009% HG3 PRO 116 - HN VAL 122 14.65 +/- 3.07 0.210% * 0.6002% (0.35 0.02 0.02) = 0.007% HB2 PRO 116 - HN VAL 122 14.47 +/- 2.99 0.136% * 0.4059% (0.23 0.02 0.02) = 0.003% HB3 GLU- 109 - HN CYS 121 14.21 +/- 1.68 0.029% * 1.1382% (0.65 0.02 0.02) = 0.002% HB3 GLU- 109 - HN VAL 122 14.08 +/- 1.40 0.031% * 0.5115% (0.29 0.02 0.02) = 0.001% HG3 PRO 104 - HN CYS 121 23.28 +/- 3.34 0.003% * 0.4141% (0.24 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 23.51 +/- 3.97 0.006% * 0.1861% (0.11 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 26.99 +/- 1.57 0.001% * 1.4860% (0.85 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 24.09 +/- 1.49 0.001% * 0.4141% (0.24 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 26.37 +/- 1.61 0.001% * 0.6678% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 30.11 +/- 0.98 0.000% * 1.4761% (0.85 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 121 23.19 +/- 1.39 0.001% * 0.2298% (0.13 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 23.73 +/- 0.83 0.001% * 0.1861% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 30.25 +/- 0.97 0.000% * 0.6633% (0.38 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 122 22.66 +/- 0.57 0.001% * 0.1033% (0.06 0.02 0.02) = 0.000% HB2 GLU- 10 - HN CYS 121 33.95 +/- 2.48 0.000% * 0.9033% (0.52 0.02 0.02) = 0.000% HB VAL 13 - HN CYS 121 35.35 +/- 1.86 0.000% * 1.2919% (0.74 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 122 34.83 +/- 1.88 0.000% * 0.5805% (0.33 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 122 33.37 +/- 2.89 0.000% * 0.4059% (0.23 0.02 0.02) = 0.000% Peak unassigned. Peak 360 (2.36, 8.07, 122.58 ppm): 14 chemical-shift based assignments, quality = 0.356, support = 0.951, residual support = 1.63: HG2 PRO 112 - HN CYS 121 5.05 +/- 0.97 37.585% * 61.2142% (0.68 1.82 3.11) = 52.284% kept HG2 PRO 112 - HN VAL 122 4.43 +/- 0.69 60.505% * 34.6993% (0.31 2.30 17.43) = 47.711% HB2 LYS+ 78 - HN CYS 121 10.05 +/- 1.49 1.030% * 0.1483% (0.15 0.02 0.02) = 0.003% HB2 LYS+ 78 - HN VAL 122 10.38 +/- 2.11 0.552% * 0.0666% (0.07 0.02 0.02) = 0.001% HB2 TYR 83 - HN CYS 121 12.95 +/- 1.75 0.182% * 0.1676% (0.17 0.02 0.02) = 0.001% HB2 TYR 83 - HN VAL 122 12.65 +/- 1.73 0.131% * 0.0753% (0.08 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 22.47 +/- 0.84 0.004% * 0.5452% (0.55 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 27.33 +/- 1.98 0.001% * 0.7929% (0.80 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 27.21 +/- 1.14 0.001% * 0.8173% (0.83 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 22.74 +/- 1.08 0.003% * 0.2450% (0.25 0.02 0.02) = 0.000% HB3 GLU- 50 - HN CYS 121 25.59 +/- 0.91 0.002% * 0.3482% (0.35 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 27.58 +/- 1.54 0.001% * 0.3673% (0.37 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 27.38 +/- 1.82 0.001% * 0.3563% (0.36 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 122 25.83 +/- 1.37 0.002% * 0.1565% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.20 A, kept. Peak 361 (8.08, 8.07, 122.58 ppm): 2 diagonal assignments: HN CYS 121 - HN CYS 121 (0.84) kept HN VAL 122 - HN VAL 122 (0.17) Peak 362 (0.88, 8.07, 122.58 ppm): Eliminated by volume filter. No tentative assignment possible. 18 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 125 - HN VAL 122 7.01 +/- 0.39 25.779% * 6.6842% (0.38 0.02 0.02) = 39.938% QD1 LEU 67 - HN CYS 121 7.36 +/- 1.08 28.849% * 3.7839% (0.21 0.02 0.02) = 25.301% QD1 LEU 67 - HN VAL 122 6.99 +/- 1.08 34.829% * 1.7004% (0.10 0.02 0.02) = 13.727% QG2 VAL 125 - HN CYS 121 9.75 +/- 0.70 3.774% * 14.8744% (0.84 0.02 0.02) = 13.011% QG2 ILE 100 - HN CYS 121 12.52 +/- 1.02 0.905% * 10.4237% (0.59 0.02 0.02) = 2.187% QG2 VAL 40 - HN CYS 121 12.40 +/- 1.14 0.977% * 5.6953% (0.32 0.02 0.02) = 1.289% QG2 ILE 100 - HN VAL 122 12.10 +/- 0.62 0.975% * 4.6842% (0.26 0.02 0.02) = 1.059% QG1 VAL 80 - HN CYS 121 14.64 +/- 1.41 0.366% * 11.0192% (0.62 0.02 0.02) = 0.935% HG3 LYS+ 117 - HN CYS 121 12.59 +/- 1.45 1.025% * 3.0031% (0.17 0.02 0.02) = 0.713% QG2 VAL 40 - HN VAL 122 12.44 +/- 1.33 0.941% * 2.5593% (0.14 0.02 0.02) = 0.558% QG1 VAL 80 - HN VAL 122 14.55 +/- 1.40 0.366% * 4.9517% (0.28 0.02 0.02) = 0.420% QG1 VAL 47 - HN CYS 121 15.30 +/- 0.79 0.243% * 4.6837% (0.26 0.02 0.02) = 0.263% QG2 VAL 87 - HN CYS 121 17.42 +/- 1.81 0.138% * 5.6953% (0.32 0.02 0.02) = 0.182% QG1 VAL 47 - HN VAL 122 15.27 +/- 0.90 0.244% * 2.1047% (0.12 0.02 0.02) = 0.119% HG3 LYS+ 117 - HN VAL 122 15.02 +/- 1.93 0.379% * 1.3495% (0.08 0.02 0.02) = 0.119% QG2 VAL 87 - HN VAL 122 16.47 +/- 1.18 0.163% * 2.5593% (0.14 0.02 0.02) = 0.097% QD1 LEU 90 - HN CYS 121 23.76 +/- 2.69 0.026% * 9.8167% (0.55 0.02 0.02) = 0.058% QD1 LEU 90 - HN VAL 122 23.22 +/- 2.08 0.022% * 4.4114% (0.25 0.02 0.02) = 0.023% Peak unassigned. Peak 363 (2.17, 8.07, 122.58 ppm): 30 chemical-shift based assignments, quality = 0.431, support = 0.947, residual support = 1.62: HG2 PRO 112 - HN CYS 121 5.05 +/- 0.97 31.064% * 58.1948% (0.83 1.82 3.11) = 52.029% kept HG2 PRO 112 - HN VAL 122 4.43 +/- 0.69 50.406% * 32.9878% (0.37 2.30 17.43) = 47.856% HB3 GLU- 75 - HN CYS 121 6.21 +/- 0.80 8.363% * 0.2823% (0.37 0.02 0.02) = 0.068% HB3 GLU- 75 - HN VAL 122 6.22 +/- 1.03 7.873% * 0.1269% (0.16 0.02 0.02) = 0.029% HB3 LYS+ 78 - HN CYS 121 10.13 +/- 1.84 1.097% * 0.2255% (0.29 0.02 0.02) = 0.007% HB2 ASP- 82 - HN CYS 121 11.83 +/- 2.09 0.294% * 0.5928% (0.77 0.02 0.02) = 0.005% HB2 ASP- 82 - HN VAL 122 11.92 +/- 2.04 0.203% * 0.2664% (0.35 0.02 0.02) = 0.002% HB3 LYS+ 78 - HN VAL 122 10.49 +/- 1.80 0.368% * 0.1013% (0.13 0.02 0.02) = 0.001% HG2 GLU- 64 - HN CYS 121 15.17 +/- 1.91 0.045% * 0.6329% (0.82 0.02 0.02) = 0.001% HG3 GLU- 64 - HN CYS 121 15.65 +/- 1.50 0.032% * 0.6302% (0.82 0.02 0.02) = 0.001% HG2 GLN 102 - HN CYS 121 15.09 +/- 1.09 0.032% * 0.6102% (0.79 0.02 0.02) = 0.001% HG2 GLN 102 - HN VAL 122 15.16 +/- 1.30 0.034% * 0.2742% (0.36 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 122 16.08 +/- 1.77 0.027% * 0.2844% (0.37 0.02 0.02) = 0.000% HB VAL 99 - HN CYS 121 17.96 +/- 1.38 0.014% * 0.4540% (0.59 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 122 16.60 +/- 1.25 0.020% * 0.2832% (0.37 0.02 0.02) = 0.000% HB VAL 47 - HN CYS 121 18.75 +/- 0.95 0.010% * 0.3217% (0.42 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 122 14.38 +/- 1.09 0.046% * 0.0661% (0.09 0.02 0.02) = 0.000% HG2 PRO 104 - HN CYS 121 23.48 +/- 3.47 0.005% * 0.6102% (0.79 0.02 0.02) = 0.000% HG2 MET 126 - HN CYS 121 16.79 +/- 1.74 0.019% * 0.1472% (0.19 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 122 17.44 +/- 0.56 0.013% * 0.2040% (0.26 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 122 23.75 +/- 4.02 0.008% * 0.2742% (0.36 0.02 0.02) = 0.000% HB3 PRO 104 - HN CYS 121 22.51 +/- 2.77 0.004% * 0.4800% (0.62 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 122 18.80 +/- 1.25 0.008% * 0.1446% (0.19 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 122 22.82 +/- 3.31 0.005% * 0.2157% (0.28 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 22.47 +/- 0.84 0.003% * 0.1966% (0.25 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 27.33 +/- 1.98 0.001% * 0.3950% (0.51 0.02 0.02) = 0.000% HG2 GLN 16 - HN CYS 121 31.08 +/- 1.86 0.001% * 0.5051% (0.65 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 22.74 +/- 1.08 0.003% * 0.0883% (0.11 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 27.38 +/- 1.82 0.001% * 0.1775% (0.23 0.02 0.02) = 0.000% HG2 GLN 16 - HN VAL 122 30.49 +/- 1.66 0.000% * 0.2270% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.20 A, kept. Peak 364 (0.86, 8.17, 122.42 ppm): 6 chemical-shift based assignments, quality = 0.0758, support = 2.0, residual support = 13.8: HG2 LYS+ 117 - HN LYS+ 117 4.39 +/- 0.68 98.126% * 90.1532% (0.08 2.00 13.79) = 99.971% kept QG2 VAL 125 - HN LYS+ 117 13.99 +/- 3.98 1.766% * 1.3330% (0.11 0.02 0.02) = 0.027% QG2 ILE 100 - HN LYS+ 117 16.46 +/- 2.27 0.067% * 3.1292% (0.26 0.02 0.02) = 0.002% QG1 VAL 80 - HN LYS+ 117 18.80 +/- 3.10 0.038% * 0.5003% (0.04 0.02 0.02) = 0.000% QD1 LEU 90 - HN LYS+ 117 29.09 +/- 3.41 0.002% * 3.1783% (0.27 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 117 34.31 +/- 2.86 0.001% * 1.7059% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 365 (1.78, 8.17, 122.42 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 LYS+ 63 - HN LYS+ 117 14.56 +/- 4.39 32.758% * 17.1564% (0.27 0.02 0.02) = 43.851% HB3 LYS+ 63 - HN LYS+ 117 14.96 +/- 4.17 24.933% * 13.1114% (0.21 0.02 0.02) = 25.508% HB3 LYS+ 108 - HN LYS+ 117 17.31 +/- 4.36 21.447% * 13.1114% (0.21 0.02 0.02) = 21.941% HB3 ARG+ 84 - HN LYS+ 117 20.66 +/- 3.24 8.286% * 6.4390% (0.10 0.02 0.02) = 4.163% HB2 GLU- 109 - HN LYS+ 117 17.28 +/- 3.36 11.331% * 3.3952% (0.05 0.02 0.02) = 3.002% HG3 ARG+ 53 - HN LYS+ 117 26.15 +/- 3.46 0.705% * 16.5571% (0.26 0.02 0.02) = 0.911% HB3 GLU- 18 - HN LYS+ 117 31.90 +/- 3.03 0.312% * 13.1114% (0.21 0.02 0.02) = 0.319% HG2 PRO 31 - HN LYS+ 117 33.32 +/- 2.91 0.229% * 17.1183% (0.27 0.02 0.02) = 0.306% Peak unassigned. Peak 366 (1.17, 8.07, 122.54 ppm): 10 chemical-shift based assignments, quality = 0.402, support = 1.18, residual support = 3.15: HB2 LEU 74 - HN CYS 121 6.78 +/- 1.55 39.238% * 64.0692% (0.71 2.08 5.56) = 56.634% kept HB2 LEU 74 - HN VAL 122 6.14 +/- 1.41 60.447% * 31.8435% (0.39 1.89 11.54) = 43.362% QG2 THR 106 - HN CYS 121 17.72 +/- 2.30 0.079% * 0.7898% (0.91 0.02 0.02) = 0.001% HG3 PRO 59 - HN CYS 121 18.77 +/- 1.67 0.042% * 0.7438% (0.86 0.02 0.02) = 0.001% HB2 LEU 43 - HN CYS 121 19.10 +/- 1.60 0.038% * 0.8057% (0.93 0.02 0.02) = 0.001% QG2 THR 106 - HN VAL 122 18.04 +/- 2.08 0.061% * 0.4322% (0.50 0.02 0.02) = 0.001% HB2 LEU 43 - HN VAL 122 19.18 +/- 1.55 0.038% * 0.4409% (0.51 0.02 0.02) = 0.000% HG3 PRO 59 - HN VAL 122 19.01 +/- 1.92 0.041% * 0.4070% (0.47 0.02 0.02) = 0.000% QB ALA 33 - HN CYS 121 24.60 +/- 1.25 0.007% * 0.3024% (0.35 0.02 0.02) = 0.000% QB ALA 33 - HN VAL 122 24.32 +/- 1.30 0.008% * 0.1655% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 12 structures by 1.47 A, eliminated. Peak unassigned. Peak 367 (3.93, 8.07, 122.54 ppm): 8 chemical-shift based assignments, quality = 0.303, support = 1.17, residual support = 2.99: HA LEU 74 - HN CYS 121 4.80 +/- 1.82 34.005% * 65.9929% (0.56 2.18 5.56) = 53.740% kept HA LEU 74 - HN VAL 122 3.71 +/- 1.31 62.023% * 31.1244% (0.31 1.88 11.54) = 46.229% HA1 GLY 114 - HN CYS 121 8.90 +/- 2.49 1.005% * 0.4868% (0.45 0.02 0.02) = 0.012% HA1 GLY 114 - HN VAL 122 10.03 +/- 2.10 1.510% * 0.2664% (0.25 0.02 0.02) = 0.010% HB2 SER 77 - HN VAL 122 9.41 +/- 2.07 1.184% * 0.2250% (0.21 0.02 0.02) = 0.006% HB2 SER 77 - HN CYS 121 8.47 +/- 1.53 0.271% * 0.4112% (0.38 0.02 0.02) = 0.003% HB THR 96 - HN CYS 121 20.67 +/- 2.20 0.001% * 0.9652% (0.90 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 19.54 +/- 1.25 0.001% * 0.5281% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 10 structures by 0.47 A, eliminated. Peak unassigned. Peak 368 (4.42, 8.07, 122.54 ppm): 20 chemical-shift based assignments, quality = 0.453, support = 0.877, residual support = 2.35: HA PRO 112 - HN CYS 121 5.79 +/- 1.29 44.739% * 62.6912% (0.60 1.16 3.11) = 75.433% kept HA PRO 112 - HN VAL 122 5.82 +/- 0.96 40.630% * 22.1343% (0.33 0.75 17.43) = 24.187% HA LYS+ 111 - HN CYS 121 8.41 +/- 1.11 3.198% * 1.1454% (0.64 0.02 0.02) = 0.099% HA LYS+ 111 - HN VAL 122 7.83 +/- 0.80 5.378% * 0.6267% (0.35 0.02 0.02) = 0.091% HA LYS+ 66 - HN CYS 121 9.47 +/- 0.82 1.684% * 1.6674% (0.93 0.02 0.02) = 0.076% HA PRO 116 - HN CYS 121 10.29 +/- 1.87 1.675% * 1.2108% (0.67 0.02 0.02) = 0.055% HA LYS+ 66 - HN VAL 122 9.67 +/- 1.18 1.601% * 0.9124% (0.51 0.02 0.02) = 0.039% HA PRO 116 - HN VAL 122 12.35 +/- 2.54 0.906% * 0.6626% (0.37 0.02 0.02) = 0.016% HA PRO 86 - HN CYS 121 17.78 +/- 2.64 0.056% * 1.3352% (0.74 0.02 0.02) = 0.002% HA PRO 86 - HN VAL 122 16.52 +/- 1.24 0.055% * 0.7306% (0.41 0.02 0.02) = 0.001% HA PRO 104 - HN CYS 121 21.05 +/- 2.11 0.014% * 0.7476% (0.42 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 22.32 +/- 1.60 0.009% * 1.0787% (0.60 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 21.44 +/- 1.36 0.011% * 0.5902% (0.33 0.02 0.02) = 0.000% HA THR 95 - HN CYS 121 21.89 +/- 2.14 0.011% * 0.5688% (0.32 0.02 0.02) = 0.000% HA PRO 104 - HN VAL 122 21.36 +/- 2.38 0.014% * 0.4091% (0.23 0.02 0.02) = 0.000% HA THR 95 - HN VAL 122 20.97 +/- 1.34 0.012% * 0.3112% (0.17 0.02 0.02) = 0.000% HA ASN 57 - HN CYS 121 26.28 +/- 0.86 0.003% * 0.5147% (0.29 0.02 0.02) = 0.000% HA HIS+ 14 - HN CYS 121 32.20 +/- 1.59 0.001% * 1.5392% (0.86 0.02 0.02) = 0.000% HA HIS+ 14 - HN VAL 122 31.85 +/- 1.38 0.001% * 0.8423% (0.47 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 122 26.66 +/- 1.15 0.003% * 0.2816% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 10 structures by 0.72 A, eliminated. Peak unassigned. Peak 369 (1.95, 8.07, 122.54 ppm): 24 chemical-shift based assignments, quality = 0.11, support = 1.26, residual support = 9.53: HG2 PRO 112 - HN VAL 122 4.43 +/- 0.69 31.223% * 34.2776% (0.20 2.30 17.43) = 54.693% kept HG2 PRO 112 - HN CYS 121 5.05 +/- 0.97 17.082% * 49.6601% (0.37 1.82 3.11) = 43.349% HB2 GLU- 75 - HN CYS 121 5.34 +/- 1.32 19.545% * 1.1967% (0.81 0.02 0.02) = 1.195% HB2 GLU- 75 - HN VAL 122 5.76 +/- 1.26 9.697% * 0.6548% (0.44 0.02 0.02) = 0.324% HB VAL 73 - HN CYS 121 6.50 +/- 1.55 7.791% * 0.5178% (0.35 0.02 0.02) = 0.206% HB VAL 73 - HN VAL 122 5.42 +/- 0.87 13.865% * 0.2833% (0.19 0.02 0.02) = 0.201% HB2 PRO 116 - HN CYS 121 12.29 +/- 2.34 0.252% * 0.7811% (0.53 0.02 0.02) = 0.010% HG3 PRO 116 - HN CYS 121 12.72 +/- 2.16 0.128% * 1.2735% (0.86 0.02 0.02) = 0.008% HG3 PRO 116 - HN VAL 122 14.65 +/- 3.07 0.210% * 0.6969% (0.47 0.02 0.02) = 0.007% HB2 PRO 116 - HN VAL 122 14.47 +/- 2.99 0.136% * 0.4274% (0.29 0.02 0.02) = 0.003% HB3 GLU- 109 - HN CYS 121 14.21 +/- 1.68 0.029% * 1.1047% (0.74 0.02 0.02) = 0.002% HB3 GLU- 109 - HN VAL 122 14.08 +/- 1.40 0.031% * 0.6045% (0.41 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 122 23.51 +/- 3.97 0.006% * 0.2330% (0.16 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 23.28 +/- 3.34 0.003% * 0.4258% (0.29 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 26.99 +/- 1.57 0.001% * 1.3674% (0.92 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 26.37 +/- 1.61 0.001% * 0.7482% (0.50 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 24.09 +/- 1.49 0.001% * 0.3440% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 30.11 +/- 0.98 0.000% * 1.3523% (0.91 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 23.73 +/- 0.83 0.001% * 0.1882% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 30.25 +/- 0.97 0.000% * 0.7400% (0.50 0.02 0.02) = 0.000% HB VAL 13 - HN CYS 121 35.35 +/- 1.86 0.000% * 1.2373% (0.83 0.02 0.02) = 0.000% HB2 GLU- 10 - HN CYS 121 33.95 +/- 2.48 0.000% * 0.7811% (0.53 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 122 34.83 +/- 1.88 0.000% * 0.6770% (0.46 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 122 33.37 +/- 2.89 0.000% * 0.4274% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 370 (8.08, 8.07, 122.54 ppm): 2 diagonal assignments: HN CYS 121 - HN CYS 121 (0.90) kept HN VAL 122 - HN VAL 122 (0.21) Peak 371 (2.36, 8.07, 122.54 ppm): 12 chemical-shift based assignments, quality = 0.21, support = 1.21, residual support = 9.17: HG2 PRO 112 - HN VAL 122 4.43 +/- 0.69 60.693% * 39.1576% (0.40 2.30 17.43) = 52.629% kept HG2 PRO 112 - HN CYS 121 5.05 +/- 0.97 37.702% * 56.7301% (0.73 1.82 3.11) = 47.365% HB2 LYS+ 78 - HN CYS 121 10.05 +/- 1.49 1.036% * 0.1977% (0.23 0.02 0.02) = 0.005% HB2 LYS+ 78 - HN VAL 122 10.38 +/- 2.11 0.554% * 0.1082% (0.13 0.02 0.02) = 0.001% HA1 GLY 58 - HN CYS 121 22.47 +/- 0.84 0.004% * 0.5153% (0.60 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 27.33 +/- 1.98 0.001% * 0.7363% (0.86 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 27.21 +/- 1.14 0.001% * 0.7913% (0.93 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 22.74 +/- 1.08 0.003% * 0.2820% (0.33 0.02 0.02) = 0.000% HB3 GLU- 50 - HN CYS 121 25.59 +/- 0.91 0.002% * 0.4172% (0.49 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 27.58 +/- 1.54 0.001% * 0.4330% (0.51 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 27.38 +/- 1.82 0.001% * 0.4029% (0.47 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 122 25.83 +/- 1.37 0.002% * 0.2283% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 372 (0.87, 8.07, 122.54 ppm): 16 chemical-shift based assignments, quality = 0.305, support = 0.0139, residual support = 0.0139: QG2 VAL 125 - HN VAL 122 7.01 +/- 0.39 73.094% * 7.9253% (0.44 0.02 0.02) = 69.252% kept QG2 VAL 125 - HN CYS 121 9.75 +/- 0.70 10.688% * 14.4834% (0.81 0.02 0.02) = 18.505% QG2 ILE 100 - HN CYS 121 12.52 +/- 1.02 2.689% * 14.4834% (0.81 0.02 0.02) = 4.655% QG2 ILE 100 - HN VAL 122 12.10 +/- 0.62 2.959% * 7.9253% (0.44 0.02 0.02) = 2.803% QG2 VAL 40 - HN CYS 121 12.40 +/- 1.14 3.112% * 3.7173% (0.21 0.02 0.02) = 1.383% QG1 VAL 80 - HN CYS 121 14.64 +/- 1.41 1.184% * 8.7846% (0.49 0.02 0.02) = 1.244% QG2 VAL 40 - HN VAL 122 12.44 +/- 1.33 2.699% * 2.0341% (0.11 0.02 0.02) = 0.656% QG1 VAL 80 - HN VAL 122 14.55 +/- 1.40 1.040% * 4.8069% (0.27 0.02 0.02) = 0.598% QG1 VAL 47 - HN CYS 121 15.30 +/- 0.79 0.743% * 2.9242% (0.16 0.02 0.02) = 0.260% QG2 VAL 87 - HN CYS 121 17.42 +/- 1.81 0.437% * 3.7173% (0.21 0.02 0.02) = 0.194% QG1 VAL 47 - HN VAL 122 15.27 +/- 0.90 0.723% * 1.6001% (0.09 0.02 0.02) = 0.138% QD1 LEU 90 - HN CYS 121 23.76 +/- 2.69 0.081% * 13.9465% (0.78 0.02 0.02) = 0.135% QG2 VAL 87 - HN VAL 122 16.47 +/- 1.18 0.458% * 2.0341% (0.11 0.02 0.02) = 0.111% QD1 LEU 90 - HN VAL 122 23.22 +/- 2.08 0.065% * 7.6315% (0.42 0.02 0.02) = 0.059% QG2 VAL 13 - HN CYS 121 29.61 +/- 1.64 0.015% * 2.5763% (0.14 0.02 0.02) = 0.005% QG2 VAL 13 - HN VAL 122 29.17 +/- 1.50 0.015% * 1.4097% (0.08 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 1.51 A, eliminated. Peak unassigned. Peak 373 (1.79, 8.20, 122.46 ppm): 11 chemical-shift based assignments, quality = 0.244, support = 1.27, residual support = 13.8: HD3 LYS+ 117 - HN LYS+ 117 4.65 +/- 0.81 95.716% * 70.4463% (0.24 1.27 13.79) = 99.760% kept HB3 LYS+ 108 - HN LYS+ 117 17.31 +/- 4.36 1.779% * 4.4455% (0.98 0.02 0.02) = 0.117% HB3 LYS+ 63 - HN LYS+ 117 14.96 +/- 4.17 0.844% * 4.4455% (0.98 0.02 0.02) = 0.055% HG3 LYS+ 63 - HN LYS+ 117 14.56 +/- 4.39 0.790% * 3.5676% (0.78 0.02 0.02) = 0.042% HB2 GLU- 109 - HN LYS+ 117 17.28 +/- 3.36 0.485% * 2.3441% (0.52 0.02 0.02) = 0.017% HG3 LYS+ 108 - HN LYS+ 117 17.30 +/- 4.63 0.295% * 1.2388% (0.27 0.02 0.02) = 0.005% HB3 ARG+ 84 - HN LYS+ 117 20.66 +/- 3.24 0.031% * 3.4049% (0.75 0.02 0.02) = 0.002% HD3 LYS+ 72 - HN LYS+ 117 18.79 +/- 2.72 0.052% * 1.8317% (0.40 0.02 0.02) = 0.001% HG3 ARG+ 53 - HN LYS+ 117 26.15 +/- 3.46 0.005% * 2.8822% (0.63 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 33.32 +/- 2.91 0.001% * 3.7214% (0.82 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 31.90 +/- 3.03 0.002% * 1.6721% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 374 (0.85, 8.20, 122.46 ppm): 7 chemical-shift based assignments, quality = 0.673, support = 2.0, residual support = 13.8: HG2 LYS+ 117 - HN LYS+ 117 4.39 +/- 0.68 99.918% * 95.4216% (0.67 2.00 13.79) = 99.999% kept QG2 ILE 100 - HN LYS+ 117 16.46 +/- 2.27 0.067% * 0.8426% (0.59 0.02 0.02) = 0.001% QD1 ILE 29 - HN LYS+ 117 23.95 +/- 2.71 0.007% * 0.6228% (0.44 0.02 0.02) = 0.000% QD1 LEU 90 - HN LYS+ 117 29.09 +/- 3.41 0.002% * 0.8986% (0.63 0.02 0.02) = 0.000% QG1 VAL 94 - HN LYS+ 117 25.00 +/- 2.40 0.005% * 0.3093% (0.22 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 117 34.31 +/- 2.86 0.001% * 1.2823% (0.90 0.02 0.02) = 0.000% QG1 VAL 13 - HN LYS+ 117 33.61 +/- 2.75 0.001% * 0.6228% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 375 (8.20, 8.20, 122.46 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.93) kept Peak 376 (1.37, 8.20, 122.46 ppm): 9 chemical-shift based assignments, quality = 0.568, support = 0.0117, residual support = 0.0117: HG2 LYS+ 78 - HN LYS+ 117 15.47 +/- 4.02 52.236% * 14.8333% (0.97 0.02 0.02) = 58.486% kept HG13 ILE 68 - HN LYS+ 117 18.06 +/- 2.32 21.513% * 10.8673% (0.71 0.02 0.02) = 17.647% QG2 THR 39 - HN LYS+ 117 18.23 +/- 2.97 17.198% * 13.4217% (0.88 0.02 0.02) = 17.423% HG3 LYS+ 81 - HN LYS+ 117 22.56 +/- 4.11 4.805% * 9.0772% (0.59 0.02 0.02) = 3.292% HG3 ARG+ 22 - HN LYS+ 117 27.82 +/- 2.42 1.609% * 9.0772% (0.59 0.02 0.02) = 1.103% HB3 LYS+ 20 - HN LYS+ 117 30.41 +/- 2.89 0.827% * 13.4217% (0.88 0.02 0.02) = 0.838% HB3 LEU 17 - HN LYS+ 117 31.83 +/- 3.10 0.600% * 10.8673% (0.71 0.02 0.02) = 0.493% QB ALA 11 - HN LYS+ 117 34.09 +/- 3.06 0.427% * 13.8151% (0.90 0.02 0.02) = 0.446% HD3 LYS+ 20 - HN LYS+ 117 30.80 +/- 2.78 0.785% * 4.6191% (0.30 0.02 0.02) = 0.274% Distance limit 5.50 A violated in 20 structures by 9.97 A, eliminated. Peak unassigned. Peak 377 (4.78, 8.20, 122.46 ppm): 2 chemical-shift based assignments, quality = 0.228, support = 0.0136, residual support = 0.0136: HA LEU 23 - HN LYS+ 117 26.32 +/- 2.60 86.216% * 25.4770% (0.33 0.02 0.02) = 68.135% kept HA ASN 15 - HN LYS+ 117 35.98 +/- 3.06 13.784% * 74.5230% (0.98 0.02 0.02) = 31.865% Distance limit 5.50 A violated in 20 structures by 20.82 A, eliminated. Peak unassigned. Peak 378 (4.36, 8.20, 122.46 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 LYS+ 60 - HN LYS+ 117 18.19 +/- 4.12 46.252% * 13.9052% (0.67 0.02 0.02) = 43.015% HB THR 61 - HN LYS+ 117 19.17 +/- 4.24 33.098% * 18.6868% (0.90 0.02 0.02) = 41.367% HA ALA 37 - HN LYS+ 117 25.47 +/- 3.54 9.401% * 11.4608% (0.55 0.02 0.02) = 7.207% HA2 GLY 26 - HN LYS+ 117 30.38 +/- 3.10 2.316% * 19.8424% (0.96 0.02 0.02) = 3.074% HA TRP 51 - HN LYS+ 117 28.69 +/- 3.63 2.920% * 14.6996% (0.71 0.02 0.02) = 2.870% HA SER 88 - HN LYS+ 117 29.81 +/- 3.09 3.724% * 4.5068% (0.22 0.02 0.02) = 1.123% HA SER 27 - HN LYS+ 117 33.47 +/- 2.82 1.317% * 10.6504% (0.52 0.02 0.02) = 0.938% HA ALA 91 - HN LYS+ 117 36.46 +/- 2.97 0.973% * 6.2480% (0.30 0.02 0.02) = 0.407% Peak unassigned. Peak 379 (8.70, 8.71, 122.58 ppm): 1 diagonal assignment: * HN VAL 40 - HN VAL 40 (0.86) kept Peak 380 (2.47, 8.71, 122.58 ppm): 7 chemical-shift based assignments, quality = 0.52, support = 4.26, residual support = 48.9: * O HB VAL 40 - HN VAL 40 2.55 +/- 0.42 99.865% * 97.0146% (0.52 4.26 48.91) = 99.999% kept HG3 GLU- 45 - HN VAL 40 9.51 +/- 0.70 0.080% * 0.7223% (0.83 0.02 0.02) = 0.001% HB3 PRO 35 - HN VAL 40 11.76 +/- 0.74 0.023% * 0.4172% (0.48 0.02 0.02) = 0.000% HG3 PRO 35 - HN VAL 40 11.22 +/- 0.63 0.024% * 0.3555% (0.41 0.02 0.02) = 0.000% HG3 MET 118 - HN VAL 40 19.66 +/- 3.94 0.004% * 0.3555% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 40 15.96 +/- 0.99 0.003% * 0.3953% (0.45 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 40 18.11 +/- 0.97 0.001% * 0.7396% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.441, support = 4.24, residual support = 48.7: QG2 VAL 40 - HN VAL 40 3.43 +/- 0.45 62.425% * 95.6452% (0.44 4.26 48.91) = 99.504% kept QG1 VAL 80 - HN VAL 40 4.25 +/- 1.41 36.800% * 0.8011% (0.79 0.02 0.02) = 0.491% QD1 LEU 67 - HN VAL 40 7.86 +/- 0.80 0.640% * 0.3088% (0.31 0.02 0.02) = 0.003% QG1 VAL 47 - HN VAL 40 10.78 +/- 0.46 0.072% * 0.3755% (0.37 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 40 12.78 +/- 1.19 0.030% * 0.4485% (0.44 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 40 17.39 +/- 3.66 0.009% * 0.9982% (0.99 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 40 14.45 +/- 1.47 0.013% * 0.5664% (0.56 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 40 15.59 +/- 0.61 0.008% * 0.6068% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 40 21.49 +/- 4.42 0.002% * 0.2495% (0.25 0.02 0.02) = 0.000% Reference assignment not found: QG1 VAL 40 - HN VAL 40 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.73, 8.71, 122.58 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 1.72, residual support = 1.72: O HA THR 39 - HN VAL 40 2.17 +/- 0.02 99.994% * 95.2499% (0.56 1.72 1.72) = 100.000% kept HA LYS+ 20 - HN VAL 40 13.26 +/- 0.84 0.002% * 1.8013% (0.91 0.02 0.02) = 0.000% HA THR 61 - HN VAL 40 13.36 +/- 0.79 0.002% * 0.8022% (0.41 0.02 0.02) = 0.000% HA VAL 99 - HN VAL 40 13.70 +/- 0.56 0.002% * 0.5425% (0.27 0.02 0.02) = 0.000% HA2 GLY 30 - HN VAL 40 18.18 +/- 0.74 0.000% * 1.2623% (0.64 0.02 0.02) = 0.000% HA GLN 16 - HN VAL 40 18.51 +/- 0.76 0.000% * 0.3417% (0.17 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 40 - HN VAL 40 Distance limit 5.50 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 = 4.15, residual support = 48.9: O HA VAL 40 - HN VAL 40 2.77 +/- 0.00 94.610% * 96.0118% (0.20 4.15 48.91) = 99.975% kept HA VAL 80 - HN VAL 40 4.99 +/- 0.92 5.323% * 0.4097% (0.17 0.02 0.02) = 0.024% HA VAL 62 - HN VAL 40 9.72 +/- 0.71 0.058% * 1.4189% (0.60 0.02 0.02) = 0.001% HA ILE 48 - HN VAL 40 13.06 +/- 0.50 0.009% * 2.1595% (0.91 0.02 0.02) = 0.000% Reference assignment not found: HA THR 39 - HN VAL 40 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 = 4.76, residual support = 26.5: * T HN SER 41 - HN VAL 40 2.68 +/- 0.01 99.933% * 99.5441% (0.99 4.76 26.50) = 100.000% kept HN SER 77 - HN VAL 40 9.41 +/- 0.87 0.062% * 0.2872% (0.68 0.02 0.02) = 0.000% HN ALA 33 - HN VAL 40 15.17 +/- 0.42 0.003% * 0.0645% (0.15 0.02 0.02) = 0.000% HN ASN 119 - HN VAL 40 17.99 +/- 2.95 0.002% * 0.1043% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 385 (0.71, 8.71, 122.58 ppm): 11 chemical-shift based assignments, quality = 0.52, support = 4.26, residual support = 48.9: QG1 VAL 40 - HN VAL 40 2.24 +/- 0.51 99.491% * 95.5761% (0.52 4.26 48.91) = 99.999% kept QD1 ILE 19 - HN VAL 40 6.84 +/- 0.68 0.359% * 0.2369% (0.27 0.02 0.02) = 0.001% HG12 ILE 19 - HN VAL 40 8.79 +/- 1.13 0.093% * 0.1686% (0.20 0.02 0.02) = 0.000% QG2 ILE 48 - HN VAL 40 11.32 +/- 0.63 0.018% * 0.7292% (0.85 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 40 12.76 +/- 1.60 0.008% * 0.7864% (0.91 0.02 0.02) = 0.000% QD1 ILE 68 - HN VAL 40 12.20 +/- 0.84 0.009% * 0.4147% (0.48 0.02 0.02) = 0.000% QG2 THR 96 - HN VAL 40 14.25 +/- 0.66 0.003% * 0.7640% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN VAL 40 12.89 +/- 0.84 0.008% * 0.1686% (0.20 0.02 0.02) = 0.000% QG2 ILE 101 - HN VAL 40 16.87 +/- 0.54 0.001% * 0.7762% (0.90 0.02 0.02) = 0.000% QG2 ILE 68 - HN VAL 40 13.45 +/- 0.83 0.004% * 0.1897% (0.22 0.02 0.02) = 0.000% QG2 VAL 94 - HN VAL 40 13.85 +/- 0.60 0.004% * 0.1897% (0.22 0.02 0.02) = 0.000% Reference assignment not found: QG2 VAL 40 - HN VAL 40 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 13.49 +/- 0.50 33.181% * 23.4785% (0.68 0.02 0.02) = 39.713% HA HIS+ 98 - HN VAL 40 15.42 +/- 0.71 14.570% * 32.9860% (0.95 0.02 0.02) = 24.500% HA MET 97 - HN VAL 40 12.79 +/- 0.92 45.527% * 10.5495% (0.31 0.02 0.02) = 24.483% HA ILE 101 - HN VAL 40 17.68 +/- 0.76 6.723% * 32.9860% (0.95 0.02 0.02) = 11.304% Peak unassigned. Peak 387 (8.25, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 388 (4.83, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (4.74, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 390 (8.42, 8.43, 122.24 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.89) kept Peak 391 (2.23, 8.43, 122.24 ppm): 19 chemical-shift based assignments, quality = 0.995, support = 1.64, residual support = 5.24: HG2 PRO 112 - HN GLU- 75 4.40 +/- 0.62 97.440% * 87.7002% (1.00 1.64 5.24) = 99.981% kept HG3 MET 97 - HN GLU- 75 10.07 +/- 1.26 1.174% * 0.5208% (0.49 0.02 0.02) = 0.007% HG3 GLN 102 - HN GLU- 75 11.38 +/- 1.35 0.549% * 0.8568% (0.80 0.02 0.02) = 0.005% HG2 GLU- 64 - HN GLU- 75 11.98 +/- 1.12 0.326% * 0.8389% (0.78 0.02 0.02) = 0.003% HG3 GLU- 64 - HN GLU- 75 12.35 +/- 0.56 0.244% * 0.4899% (0.46 0.02 0.02) = 0.001% HG3 GLU- 109 - HN GLU- 75 15.01 +/- 2.05 0.116% * 0.9597% (0.89 0.02 0.02) = 0.001% HG3 MET 126 - HN GLU- 75 18.43 +/- 2.63 0.033% * 0.4016% (0.37 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 75 17.68 +/- 0.72 0.030% * 0.4334% (0.40 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 75 19.28 +/- 0.95 0.019% * 0.6490% (0.61 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 75 19.11 +/- 2.05 0.024% * 0.3303% (0.31 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 75 22.84 +/- 1.38 0.007% * 0.9245% (0.86 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 75 22.62 +/- 0.76 0.007% * 0.7350% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 75 24.06 +/- 0.82 0.005% * 0.9878% (0.92 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 75 20.42 +/- 1.35 0.014% * 0.2668% (0.25 0.02 0.02) = 0.000% HG3 GLU- 56 - HN GLU- 75 25.71 +/- 1.22 0.003% * 1.0122% (0.94 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 75 25.59 +/- 1.26 0.003% * 0.9282% (0.87 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 75 25.83 +/- 0.79 0.003% * 0.8178% (0.76 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 75 29.47 +/- 2.87 0.002% * 0.9597% (0.89 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLU- 75 26.21 +/- 1.04 0.003% * 0.1874% (0.17 0.02 0.02) = 0.000% Reference assignment not found: HG3 GLU- 75 - HN GLU- 75 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 392 (1.55, 8.43, 122.24 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 THR 24 - HN GLU- 75 14.43 +/- 1.18 19.558% * 16.2567% (0.99 0.02 0.02) = 29.879% QB ALA 42 - HN GLU- 75 14.19 +/- 1.00 19.804% * 13.1335% (0.80 0.02 0.02) = 24.442% HD3 LYS+ 60 - HN GLU- 75 13.43 +/- 1.92 30.733% * 7.3535% (0.45 0.02 0.02) = 21.237% HD3 LYS+ 81 - HN GLU- 75 16.15 +/- 1.55 10.064% * 8.6294% (0.52 0.02 0.02) = 8.161% HB ILE 19 - HN GLU- 75 15.87 +/- 0.73 9.742% * 5.5948% (0.34 0.02 0.02) = 5.122% HG12 ILE 29 - HN GLU- 75 18.92 +/- 1.48 3.622% * 13.1335% (0.80 0.02 0.02) = 4.470% HG13 ILE 29 - HN GLU- 75 19.96 +/- 1.37 2.572% * 15.5155% (0.94 0.02 0.02) = 3.750% HG LEU 17 - HN GLU- 75 19.35 +/- 0.90 3.010% * 6.1558% (0.37 0.02 0.02) = 1.741% HB3 LEU 90 - HN GLU- 75 23.79 +/- 1.60 0.895% * 14.2274% (0.87 0.02 0.02) = 1.197% Reference assignment not found: HG LEU 74 - HN GLU- 75 Peak unassigned. Peak 393 (2.02, 8.43, 122.24 ppm): 16 chemical-shift based assignments, quality = 0.36, support = 2.62, residual support = 9.64: * O HB3 GLU- 75 - HN GLU- 75 2.96 +/- 0.19 83.752% * 49.4889% (0.40 2.90 10.64) = 90.542% kept HG2 PRO 112 - HN GLU- 75 4.40 +/- 0.62 10.292% * 41.6396% (0.59 1.64 5.24) = 9.361% HG3 PRO 112 - HN GLU- 75 4.70 +/- 0.46 5.819% * 0.7437% (0.87 0.02 5.24) = 0.095% HG2 PRO 116 - HN GLU- 75 15.14 +/- 3.15 0.050% * 0.8555% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN GLU- 75 12.00 +/- 1.58 0.030% * 0.3844% (0.45 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 75 13.74 +/- 1.98 0.013% * 0.6226% (0.72 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 75 14.11 +/- 1.69 0.009% * 0.6865% (0.80 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 75 14.15 +/- 2.19 0.011% * 0.2138% (0.25 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 75 12.35 +/- 0.56 0.017% * 0.1303% (0.15 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 75 18.33 +/- 1.74 0.002% * 0.8574% (1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 75 18.08 +/- 1.14 0.002% * 0.6552% (0.76 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 75 19.39 +/- 0.70 0.001% * 0.8111% (0.94 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 75 20.53 +/- 0.73 0.001% * 0.7689% (0.89 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 75 20.96 +/- 1.20 0.001% * 0.6865% (0.80 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 75 29.44 +/- 2.11 0.000% * 0.7689% (0.89 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 75 28.58 +/- 1.09 0.000% * 0.6865% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.40, 8.43, 122.24 ppm): 11 chemical-shift based assignments, quality = 0.825, support = 0.743, residual support = 6.56: HG LEU 67 - HN GLU- 75 5.20 +/- 0.86 70.038% * 84.9880% (0.83 0.75 6.63) = 99.064% kept HG13 ILE 68 - HN GLU- 75 6.54 +/- 0.84 24.320% * 1.9703% (0.72 0.02 0.95) = 0.797% HG13 ILE 100 - HN GLU- 75 9.61 +/- 1.31 2.278% * 2.3536% (0.87 0.02 0.02) = 0.089% HD3 LYS+ 44 - HN GLU- 75 9.89 +/- 1.39 1.884% * 0.6766% (0.25 0.02 0.02) = 0.021% HG2 LYS+ 78 - HN GLU- 75 10.70 +/- 0.58 1.000% * 0.9255% (0.34 0.02 0.02) = 0.015% QG2 THR 39 - HN GLU- 75 13.25 +/- 1.19 0.309% * 1.4275% (0.52 0.02 0.02) = 0.007% QB ALA 37 - HN GLU- 75 16.28 +/- 1.43 0.080% * 1.7553% (0.65 0.02 0.02) = 0.002% HD3 LYS+ 20 - HN GLU- 75 19.00 +/- 0.96 0.030% * 2.7073% (1.00 0.02 0.02) = 0.001% QB ALA 93 - HN GLU- 75 19.05 +/- 0.71 0.029% * 2.3536% (0.87 0.02 0.02) = 0.001% QB ALA 91 - HN GLU- 75 19.29 +/- 0.89 0.028% * 0.4752% (0.17 0.02 0.02) = 0.000% QB ALA 11 - HN GLU- 75 25.52 +/- 1.33 0.005% * 0.3672% (0.14 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 5.50 A violated in 5 structures by 0.21 A, kept. Peak 395 (1.89, 8.43, 122.24 ppm): 11 chemical-shift based assignments, quality = 0.252, support = 1.63, residual support = 5.2: HG2 PRO 112 - HN GLU- 75 4.40 +/- 0.62 81.316% * 76.2005% (0.25 1.64 5.24) = 99.182% kept HB2 PRO 112 - HN GLU- 75 6.06 +/- 0.66 15.148% * 2.7737% (0.76 0.02 5.24) = 0.673% HG3 LYS+ 120 - HN GLU- 75 9.71 +/- 1.96 2.798% * 2.4995% (0.69 0.02 0.02) = 0.112% HB3 CYS 123 - HN GLU- 75 11.25 +/- 1.55 0.419% * 3.4422% (0.94 0.02 0.02) = 0.023% * HB3 GLN 102 - HN GLU- 75 13.01 +/- 1.47 0.208% * 2.0601% (0.56 0.02 0.02) = 0.007% HD3 LYS+ 63 - HN GLU- 75 15.86 +/- 1.50 0.054% * 1.3657% (0.37 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN GLU- 75 18.06 +/- 0.93 0.022% * 3.0394% (0.83 0.02 0.02) = 0.001% HG2 GLU- 18 - HN GLU- 75 22.08 +/- 0.77 0.006% * 3.6307% (1.00 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 75 17.87 +/- 0.87 0.022% * 0.6373% (0.17 0.02 0.02) = 0.000% HB3 GLN 16 - HN GLU- 75 24.52 +/- 0.86 0.003% * 3.6307% (1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 25.24 +/- 1.11 0.003% * 0.7201% (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 396 (0.82, 8.43, 122.24 ppm): 9 chemical-shift based assignments, quality = 0.685, support = 1.53, residual support = 6.62: QD2 LEU 67 - HN GLU- 75 4.51 +/- 0.76 95.768% * 90.4484% (0.69 1.53 6.63) = 99.978% kept QD1 ILE 100 - HN GLU- 75 8.56 +/- 1.13 3.795% * 0.3401% (0.20 0.02 0.02) = 0.015% HG2 LYS+ 117 - HN GLU- 75 16.41 +/- 2.81 0.181% * 0.9730% (0.56 0.02 0.02) = 0.002% QG1 VAL 94 - HN GLU- 75 15.24 +/- 0.61 0.083% * 1.6846% (0.98 0.02 0.02) = 0.002% QD2 LEU 17 - HN GLU- 75 15.61 +/- 0.75 0.074% * 1.6846% (0.98 0.02 0.02) = 0.001% QD1 ILE 29 - HN GLU- 75 15.85 +/- 0.79 0.068% * 1.3762% (0.80 0.02 0.02) = 0.001% QD2 LEU 90 - HN GLU- 75 19.25 +/- 2.19 0.023% * 1.5865% (0.92 0.02 0.02) = 0.000% QG1 VAL 13 - HN GLU- 75 24.68 +/- 1.07 0.005% * 1.3762% (0.80 0.02 0.02) = 0.000% QG2 VAL 13 - HN GLU- 75 25.30 +/- 0.92 0.004% * 0.5304% (0.31 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 397 (8.48, 8.50, 122.19 ppm): 1 diagonal assignment: HN LYS+ 113 - HN LYS+ 113 (0.60) kept Peak 398 (4.72, 8.50, 122.19 ppm): 6 chemical-shift based assignments, quality = 0.187, support = 0.011, residual support = 0.011: HA VAL 99 - HN LYS+ 113 14.98 +/- 1.24 62.940% * 12.6230% (0.34 0.02 0.02) = 54.976% kept HA THR 61 - HN LYS+ 113 17.91 +/- 1.58 22.868% * 16.1902% (0.44 0.02 0.02) = 25.618% HA THR 39 - HN LYS+ 113 20.92 +/- 1.51 9.098% * 19.3402% (0.52 0.02 0.02) = 12.176% HA LYS+ 20 - HN LYS+ 113 24.14 +/- 1.08 3.554% * 22.0987% (0.60 0.02 0.02) = 5.435% HA2 GLY 30 - HN LYS+ 113 29.65 +/- 1.18 1.037% * 20.5818% (0.56 0.02 0.02) = 1.476% HA GLN 16 - HN LYS+ 113 33.59 +/- 1.08 0.503% * 9.1662% (0.25 0.02 0.02) = 0.319% Distance limit 5.50 A violated in 20 structures by 9.48 A, eliminated. Peak unassigned. Peak 399 (4.81, 8.50, 122.19 ppm): 2 chemical-shift based assignments, quality = 0.269, support = 0.0107, residual support = 0.0107: HA LEU 23 - HN LYS+ 113 20.05 +/- 1.44 57.428% * 46.0085% (0.50 0.02 0.02) = 53.478% kept HB THR 39 - HN LYS+ 113 21.19 +/- 1.67 42.572% * 53.9915% (0.59 0.02 0.02) = 46.522% Distance limit 5.50 A violated in 20 structures by 14.55 A, eliminated. Peak unassigned. Peak 400 (1.84, 8.50, 122.19 ppm): 11 chemical-shift based assignments, quality = 0.0929, support = 2.77, residual support = 6.44: HG2 PRO 112 - HN LYS+ 113 4.99 +/- 0.78 81.298% * 78.7591% (0.09 2.78 6.48) = 99.449% kept HB2 LYS+ 66 - HN LYS+ 113 8.76 +/- 1.28 3.668% * 3.5161% (0.58 0.02 0.02) = 0.200% HG3 LYS+ 108 - HN LYS+ 113 10.99 +/- 3.06 6.756% * 1.7734% (0.29 0.02 0.02) = 0.186% HB2 GLU- 109 - HN LYS+ 113 9.90 +/- 1.87 5.419% * 0.9085% (0.15 0.02 0.02) = 0.076% HB3 LYS+ 72 - HN LYS+ 113 11.51 +/- 1.28 0.878% * 2.3569% (0.39 0.02 0.02) = 0.032% HB2 PRO 104 - HN LYS+ 113 18.39 +/- 3.60 0.600% * 2.2098% (0.36 0.02 0.02) = 0.021% HD3 LYS+ 72 - HN LYS+ 113 12.53 +/- 1.76 0.817% * 1.2428% (0.21 0.02 0.02) = 0.016% HD3 LYS+ 117 - HN LYS+ 113 13.50 +/- 1.60 0.320% * 1.9169% (0.32 0.02 0.02) = 0.010% HB3 LYS+ 60 - HN LYS+ 113 14.68 +/- 1.74 0.177% * 2.5027% (0.41 0.02 0.02) = 0.007% HB2 PRO 59 - HN LYS+ 113 17.51 +/- 1.95 0.064% * 3.4465% (0.57 0.02 0.02) = 0.003% HB VAL 94 - HN LYS+ 113 27.96 +/- 1.02 0.003% * 1.3674% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.02 A, kept. Peak 401 (4.40, 8.50, 122.19 ppm): 14 chemical-shift based assignments, quality = 0.555, support = 1.0, residual support = 6.47: O HA PRO 112 - HN LYS+ 113 2.69 +/- 0.41 99.732% * 85.1984% (0.56 1.00 6.48) = 99.996% kept HA PRO 116 - HN LYS+ 113 9.40 +/- 1.50 0.138% * 1.6012% (0.52 0.02 0.02) = 0.003% HA LYS+ 66 - HN LYS+ 113 9.92 +/- 1.25 0.118% * 0.7589% (0.25 0.02 0.02) = 0.001% HA PRO 104 - HN LYS+ 113 16.47 +/- 2.55 0.006% * 1.8418% (0.60 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 113 16.10 +/- 1.87 0.004% * 0.4110% (0.13 0.02 0.02) = 0.000% HA PRO 86 - HN LYS+ 113 21.46 +/- 1.52 0.001% * 1.4781% (0.48 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 113 24.09 +/- 1.78 0.000% * 1.8093% (0.59 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 113 24.52 +/- 1.11 0.000% * 1.8296% (0.60 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 113 26.08 +/- 1.24 0.000% * 1.2680% (0.41 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 113 25.17 +/- 1.56 0.000% * 0.5697% (0.19 0.02 0.02) = 0.000% HA SER 27 - HN LYS+ 113 27.60 +/- 1.50 0.000% * 0.6296% (0.21 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 113 25.39 +/- 1.43 0.000% * 0.3653% (0.12 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 113 32.77 +/- 1.14 0.000% * 1.0451% (0.34 0.02 0.02) = 0.000% HA HIS+ 14 - HN LYS+ 113 34.74 +/- 1.14 0.000% * 1.1941% (0.39 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 402 (2.20, 8.50, 122.19 ppm): 20 chemical-shift based assignments, quality = 0.598, support = 2.78, residual support = 6.47: HG2 PRO 112 - HN LYS+ 113 4.99 +/- 0.78 72.636% * 93.4384% (0.60 2.78 6.48) = 99.940% kept HB3 GLU- 75 - HN LYS+ 113 6.24 +/- 1.16 22.122% * 0.1234% (0.11 0.02 0.02) = 0.040% HG3 GLU- 109 - HN LYS+ 113 10.25 +/- 1.69 2.396% * 0.1503% (0.13 0.02 0.02) = 0.005% HG2 GLU- 64 - HN LYS+ 113 12.98 +/- 2.00 0.457% * 0.6635% (0.59 0.02 0.02) = 0.004% HG3 GLN 102 - HN LYS+ 113 11.44 +/- 1.49 0.822% * 0.2084% (0.19 0.02 0.02) = 0.003% HG3 GLU- 64 - HN LYS+ 113 13.75 +/- 1.82 0.265% * 0.5039% (0.45 0.02 0.02) = 0.002% HB3 PRO 104 - HN LYS+ 113 18.01 +/- 3.28 0.308% * 0.3027% (0.27 0.02 0.02) = 0.001% HG2 MET 126 - HN LYS+ 113 16.62 +/- 2.84 0.139% * 0.6386% (0.57 0.02 0.02) = 0.001% HG2 GLN 102 - HN LYS+ 113 12.12 +/- 1.48 0.519% * 0.1683% (0.15 0.02 0.02) = 0.001% HG3 MET 126 - HN LYS+ 113 16.52 +/- 2.70 0.138% * 0.4902% (0.44 0.02 0.02) = 0.001% HG3 MET 97 - HN LYS+ 113 17.64 +/- 1.35 0.045% * 0.4095% (0.36 0.02 0.02) = 0.000% HB VAL 99 - HN LYS+ 113 17.60 +/- 1.23 0.046% * 0.3286% (0.29 0.02 0.02) = 0.000% HB2 ASP- 82 - HN LYS+ 113 16.56 +/- 1.51 0.073% * 0.1877% (0.17 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 113 20.44 +/- 1.60 0.020% * 0.2345% (0.21 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 113 24.52 +/- 1.58 0.006% * 0.3286% (0.29 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 113 30.60 +/- 1.30 0.002% * 0.4960% (0.44 0.02 0.02) = 0.000% HG3 GLN 16 - HN LYS+ 113 34.34 +/- 1.50 0.001% * 0.6386% (0.57 0.02 0.02) = 0.000% HG3 GLU- 18 - HN LYS+ 113 30.49 +/- 1.08 0.002% * 0.2775% (0.25 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 113 28.33 +/- 1.78 0.003% * 0.1336% (0.12 0.02 0.02) = 0.000% HG2 GLN 16 - HN LYS+ 113 34.43 +/- 1.13 0.001% * 0.2775% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.02 A, kept. Peak 403 (4.26, 8.50, 122.19 ppm): Eliminated by volume filter. No tentative assignment possible. 23 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA VAL 122 - HN LYS+ 113 6.09 +/- 1.89 42.939% * 4.0015% (0.34 0.02 0.02) = 49.943% HA ASN 119 - HN LYS+ 113 8.59 +/- 2.40 7.501% * 5.9036% (0.50 0.02 0.02) = 12.871% HA GLU- 75 - HN LYS+ 113 8.29 +/- 1.28 4.725% * 7.0522% (0.60 0.02 0.02) = 9.685% HA CYS 121 - HN LYS+ 113 6.32 +/- 1.42 23.489% * 1.3987% (0.12 0.02 0.02) = 9.550% HB3 CYS 121 - HN LYS+ 113 7.07 +/- 1.60 14.237% * 2.1815% (0.19 0.02 0.02) = 9.028% HA ASN 76 - HN LYS+ 113 8.68 +/- 1.65 3.060% * 5.6596% (0.48 0.02 0.02) = 5.033% HA LYS+ 108 - HN LYS+ 113 10.16 +/- 2.08 2.388% * 1.7624% (0.15 0.02 0.02) = 1.224% HA GLU- 64 - HN LYS+ 113 11.60 +/- 1.71 0.540% * 7.0679% (0.60 0.02 0.02) = 1.110% HA GLU- 107 - HN LYS+ 113 13.21 +/- 2.45 0.424% * 5.9036% (0.50 0.02 0.02) = 0.727% HA VAL 65 - HN LYS+ 113 12.56 +/- 1.39 0.301% * 6.1309% (0.52 0.02 0.02) = 0.536% HA THR 106 - HN LYS+ 113 14.26 +/- 2.43 0.271% * 1.5736% (0.13 0.02 0.02) = 0.124% HD3 PRO 59 - HN LYS+ 113 18.39 +/- 1.47 0.029% * 5.6596% (0.48 0.02 0.02) = 0.047% HA ARG+ 84 - HN LYS+ 113 18.10 +/- 1.40 0.027% * 5.6596% (0.48 0.02 0.02) = 0.044% HA PRO 59 - HN LYS+ 113 18.19 +/- 1.90 0.033% * 3.4403% (0.29 0.02 0.02) = 0.033% HA SER 85 - HN LYS+ 113 19.67 +/- 1.22 0.015% * 5.6596% (0.48 0.02 0.02) = 0.025% HA PRO 52 - HN LYS+ 113 26.22 +/- 1.80 0.003% * 5.6596% (0.48 0.02 0.02) = 0.005% HA GLU- 56 - HN LYS+ 113 26.91 +/- 1.67 0.003% * 6.1309% (0.52 0.02 0.02) = 0.005% HA VAL 94 - HN LYS+ 113 27.46 +/- 1.03 0.002% * 5.4015% (0.46 0.02 0.02) = 0.003% HB3 SER 49 - HN LYS+ 113 23.54 +/- 1.90 0.006% * 1.6558% (0.14 0.02 0.02) = 0.003% HA GLU- 54 - HN LYS+ 113 24.09 +/- 1.80 0.006% * 1.7624% (0.15 0.02 0.02) = 0.003% HA LEU 90 - HN LYS+ 113 30.17 +/- 1.33 0.001% * 3.4403% (0.29 0.02 0.02) = 0.001% HA ALA 11 - HN LYS+ 113 37.46 +/- 1.62 0.000% * 5.1324% (0.44 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 113 37.04 +/- 1.67 0.000% * 1.7624% (0.15 0.02 0.02) = 0.000% Peak unassigned. Peak 404 (4.79, 8.45, 122.40 ppm): 6 chemical-shift based assignments, quality = 0.186, support = 0.0104, residual support = 0.0104: HA LEU 23 - HN GLU- 75 15.63 +/- 0.89 34.124% * 26.6996% (0.36 0.02 0.02) = 52.114% kept HB THR 39 - HN GLU- 75 14.61 +/- 1.50 50.336% * 11.9969% (0.16 0.02 0.02) = 34.541% HA LEU 23 - HN LYS+ 113 20.05 +/- 1.44 7.870% * 18.2682% (0.24 0.02 0.02) = 8.224% HB THR 39 - HN LYS+ 113 21.19 +/- 1.67 5.342% * 8.2084% (0.11 0.02 0.02) = 2.508% HA ASN 15 - HN GLU- 75 24.84 +/- 0.74 1.952% * 20.6785% (0.28 0.02 0.02) = 2.309% HA ASN 15 - HN LYS+ 113 32.73 +/- 1.02 0.376% * 14.1485% (0.19 0.02 0.02) = 0.305% Distance limit 5.50 A violated in 20 structures by 10.13 A, eliminated. Peak unassigned. Peak 406 (0.83, 8.45, 122.40 ppm): 16 chemical-shift based assignments, quality = 0.208, support = 1.53, residual support = 6.62: QD2 LEU 67 - HN GLU- 75 4.51 +/- 0.76 98.604% * 78.7825% (0.21 1.53 6.63) = 99.979% kept QD2 LEU 67 - HN LYS+ 113 11.26 +/- 1.00 0.590% * 0.7036% (0.14 0.02 0.02) = 0.005% HG2 LYS+ 117 - HN LYS+ 113 13.08 +/- 1.65 0.296% * 1.1046% (0.22 0.02 0.02) = 0.004% HG2 LYS+ 117 - HN GLU- 75 16.41 +/- 2.81 0.197% * 1.6144% (0.33 0.02 0.02) = 0.004% QG1 VAL 94 - HN GLU- 75 15.24 +/- 0.61 0.087% * 2.0938% (0.42 0.02 0.02) = 0.002% QD1 ILE 29 - HN GLU- 75 15.85 +/- 0.79 0.072% * 1.9984% (0.40 0.02 0.02) = 0.002% QD2 LEU 17 - HN GLU- 75 15.61 +/- 0.75 0.077% * 1.8325% (0.37 0.02 0.02) = 0.002% QD2 LEU 90 - HN GLU- 75 19.25 +/- 2.19 0.023% * 1.6144% (0.33 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 113 20.53 +/- 1.25 0.017% * 1.3673% (0.28 0.02 0.02) = 0.000% QG1 VAL 94 - HN LYS+ 113 21.57 +/- 0.86 0.012% * 1.4326% (0.29 0.02 0.02) = 0.000% QD2 LEU 17 - HN LYS+ 113 22.42 +/- 1.01 0.010% * 1.2538% (0.25 0.02 0.02) = 0.000% QG1 VAL 13 - HN GLU- 75 24.68 +/- 1.07 0.005% * 1.9984% (0.40 0.02 0.02) = 0.000% QG2 VAL 13 - HN GLU- 75 25.30 +/- 0.92 0.004% * 1.0283% (0.21 0.02 0.02) = 0.000% QD2 LEU 90 - HN LYS+ 113 25.96 +/- 1.83 0.004% * 1.1046% (0.22 0.02 0.02) = 0.000% QG1 VAL 13 - HN LYS+ 113 31.46 +/- 1.07 0.001% * 1.3673% (0.28 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 113 32.01 +/- 1.36 0.001% * 0.7036% (0.14 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 407 (4.30, 8.45, 122.40 ppm): Eliminated by volume filter. No tentative assignment possible. 28 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA CYS 121 - HN GLU- 75 5.64 +/- 1.14 25.101% * 7.1238% (0.38 0.02 0.02) = 38.408% HA CYS 121 - HN LYS+ 113 6.32 +/- 1.42 16.878% * 4.8742% (0.26 0.02 0.02) = 17.670% HA VAL 122 - HN LYS+ 113 6.09 +/- 1.89 29.332% * 2.6454% (0.14 0.02 0.02) = 16.667% HB3 CYS 121 - HN GLU- 75 6.91 +/- 1.16 8.035% * 6.0705% (0.33 0.02 0.02) = 10.477% HB3 CYS 121 - HN LYS+ 113 7.07 +/- 1.60 11.165% * 4.1535% (0.22 0.02 0.02) = 9.960% HA VAL 122 - HN GLU- 75 7.03 +/- 0.90 6.709% * 3.8664% (0.21 0.02 0.02) = 5.572% HA VAL 65 - HN GLU- 75 8.47 +/- 0.63 1.680% * 1.7684% (0.09 0.02 0.02) = 0.638% HA ARG+ 84 - HN GLU- 75 11.00 +/- 1.09 0.385% * 2.2085% (0.12 0.02 0.02) = 0.183% HA THR 106 - HN LYS+ 113 14.26 +/- 2.43 0.167% * 4.7144% (0.25 0.02 0.02) = 0.169% HA SER 85 - HN GLU- 75 12.00 +/- 1.26 0.206% * 2.2085% (0.12 0.02 0.02) = 0.098% HA VAL 65 - HN LYS+ 113 12.56 +/- 1.39 0.188% * 1.2100% (0.06 0.02 0.02) = 0.049% HA ASP- 36 - HN GLU- 75 18.76 +/- 1.40 0.015% * 7.9256% (0.43 0.02 0.02) = 0.025% HA THR 106 - HN GLU- 75 18.71 +/- 1.68 0.014% * 6.8902% (0.37 0.02 0.02) = 0.021% HD3 PRO 59 - HN GLU- 75 15.63 +/- 1.07 0.042% * 2.2085% (0.12 0.02 0.02) = 0.020% HA ILE 29 - HN GLU- 75 20.93 +/- 0.98 0.007% * 5.7680% (0.31 0.02 0.02) = 0.009% HA ARG+ 84 - HN LYS+ 113 18.10 +/- 1.40 0.018% * 1.5111% (0.08 0.02 0.02) = 0.006% HD3 PRO 59 - HN LYS+ 113 18.39 +/- 1.47 0.018% * 1.5111% (0.08 0.02 0.02) = 0.006% HA VAL 94 - HN GLU- 75 19.65 +/- 0.76 0.010% * 2.4517% (0.13 0.02 0.02) = 0.005% HA LEU 90 - HN GLU- 75 22.09 +/- 1.31 0.005% * 4.4971% (0.24 0.02 0.02) = 0.005% HA SER 85 - HN LYS+ 113 19.67 +/- 1.22 0.010% * 1.5111% (0.08 0.02 0.02) = 0.003% HA ALA 93 - HN GLU- 75 23.45 +/- 0.79 0.003% * 4.1791% (0.22 0.02 0.02) = 0.003% HA PRO 52 - HN GLU- 75 22.17 +/- 0.81 0.005% * 2.2085% (0.12 0.02 0.02) = 0.002% HA ASP- 36 - HN LYS+ 113 26.77 +/- 1.34 0.002% * 5.4228% (0.29 0.02 0.02) = 0.002% HA ILE 29 - HN LYS+ 113 26.91 +/- 1.38 0.002% * 3.9465% (0.21 0.02 0.02) = 0.001% HA PRO 52 - HN LYS+ 113 26.22 +/- 1.80 0.002% * 1.5111% (0.08 0.02 0.02) = 0.001% HA LEU 90 - HN LYS+ 113 30.17 +/- 1.33 0.001% * 3.0770% (0.17 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 113 27.46 +/- 1.03 0.001% * 1.6775% (0.09 0.02 0.02) = 0.000% HA ALA 93 - HN LYS+ 113 31.11 +/- 1.06 0.001% * 2.8594% (0.15 0.02 0.02) = 0.000% Peak unassigned. Peak 408 (4.25, 8.43, 122.17 ppm): 23 chemical-shift based assignments, quality = 0.69, support = 1.72, residual support = 10.6: * O HA GLU- 75 - HN GLU- 75 2.25 +/- 0.19 98.844% * 83.0912% (0.69 1.72 10.64) = 99.985% kept HA ASN 76 - HN GLU- 75 5.19 +/- 0.20 0.836% * 1.3060% (0.93 0.02 0.02) = 0.013% HA VAL 122 - HN GLU- 75 7.03 +/- 0.90 0.222% * 0.2056% (0.15 0.02 0.02) = 0.001% HA ASN 119 - HN GLU- 75 10.26 +/- 1.24 0.023% * 1.2859% (0.92 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 75 8.47 +/- 0.63 0.037% * 0.5001% (0.36 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 75 9.83 +/- 0.45 0.015% * 0.9152% (0.65 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 75 11.00 +/- 1.09 0.008% * 0.4112% (0.29 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 75 14.78 +/- 1.76 0.002% * 0.9675% (0.69 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 75 12.00 +/- 1.26 0.005% * 0.4112% (0.29 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 75 14.00 +/- 1.25 0.003% * 0.3705% (0.26 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 75 18.18 +/- 1.89 0.001% * 1.2859% (0.92 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 75 16.84 +/- 1.69 0.001% * 1.2604% (0.90 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 75 16.26 +/- 1.17 0.001% * 0.7010% (0.50 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 75 15.63 +/- 1.07 0.001% * 0.4112% (0.29 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 75 18.63 +/- 0.99 0.000% * 0.5974% (0.43 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 75 21.52 +/- 0.96 0.000% * 0.9675% (0.69 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 75 19.72 +/- 0.77 0.000% * 0.5478% (0.39 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 75 23.83 +/- 1.28 0.000% * 1.2604% (0.90 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 75 19.75 +/- 1.25 0.000% * 0.4254% (0.30 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 75 19.65 +/- 0.76 0.000% * 0.3705% (0.26 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 75 22.17 +/- 0.81 0.000% * 0.4112% (0.29 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 75 29.38 +/- 1.65 0.000% * 1.3294% (0.95 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 75 28.96 +/- 1.59 0.000% * 0.9675% (0.69 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 409 (8.42, 8.43, 122.17 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.79) kept Peak 412 (7.81, 7.81, 122.18 ppm): 1 diagonal assignment: * HN LYS+ 55 - HN LYS+ 55 (0.96) kept Peak 413 (1.76, 7.81, 122.18 ppm): 8 chemical-shift based assignments, quality = 0.307, support = 1.42, residual support = 1.42: HG3 ARG+ 53 - HN LYS+ 55 4.13 +/- 0.37 98.991% * 85.1615% (0.31 1.42 1.42) = 99.971% kept HB3 LEU 23 - HN LYS+ 55 9.77 +/- 0.95 0.717% * 2.6652% (0.68 0.02 0.02) = 0.023% HB ILE 48 - HN LYS+ 55 11.50 +/- 0.38 0.254% * 2.0414% (0.52 0.02 0.02) = 0.006% HB3 GLU- 18 - HN LYS+ 55 20.22 +/- 0.95 0.008% * 2.1967% (0.56 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 55 17.98 +/- 1.02 0.017% * 0.6795% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN LYS+ 55 20.07 +/- 1.18 0.009% * 0.7679% (0.20 0.02 0.02) = 0.000% HB2 LEU 17 - HN LYS+ 55 26.38 +/- 0.73 0.002% * 3.6704% (0.94 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LYS+ 55 31.64 +/- 3.54 0.001% * 2.8175% (0.72 0.02 0.02) = 0.000% Reference assignment not found: HB3 ARG+ 53 - HN LYS+ 55 Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 414 (9.06, 7.81, 122.18 ppm): 2 chemical-shift based assignments, quality = 0.831, support = 3.48, residual support = 11.5: * T HN GLU- 54 - HN LYS+ 55 2.17 +/- 0.18 99.999% * 99.5032% (0.83 3.48 11.52) = 100.000% kept HN LYS+ 66 - HN LYS+ 55 16.25 +/- 0.71 0.001% * 0.4968% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 415 (1.93, 7.81, 122.18 ppm): 15 chemical-shift based assignments, quality = 0.603, support = 3.1, residual support = 10.8: * O HB3 LYS+ 55 - HN LYS+ 55 3.73 +/- 0.23 92.515% * 92.3131% (0.60 3.10 10.80) = 99.941% kept HB3 GLU- 56 - HN LYS+ 55 5.82 +/- 0.33 6.786% * 0.6745% (0.68 0.02 9.76) = 0.054% HB2 LEU 23 - HN LYS+ 55 9.68 +/- 0.92 0.414% * 0.7130% (0.72 0.02 0.02) = 0.003% HB ILE 29 - HN LYS+ 55 10.65 +/- 1.00 0.207% * 0.8806% (0.89 0.02 0.02) = 0.002% HB3 GLN 102 - HN LYS+ 55 13.13 +/- 1.05 0.056% * 0.2730% (0.28 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 55 17.50 +/- 1.04 0.010% * 0.5559% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 55 20.33 +/- 0.94 0.004% * 0.4402% (0.45 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 55 22.93 +/- 1.03 0.002% * 0.7863% (0.80 0.02 0.02) = 0.000% HB2 PRO 116 - HN LYS+ 55 28.68 +/- 4.25 0.001% * 0.9732% (0.99 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 55 23.96 +/- 0.69 0.001% * 0.3421% (0.35 0.02 0.02) = 0.000% HB3 GLU- 109 - HN LYS+ 55 22.82 +/- 2.58 0.002% * 0.1720% (0.17 0.02 0.02) = 0.000% HB2 PRO 112 - HN LYS+ 55 25.36 +/- 1.07 0.001% * 0.3850% (0.39 0.02 0.02) = 0.000% HG3 PRO 116 - HN LYS+ 55 28.36 +/- 4.39 0.001% * 0.2730% (0.28 0.02 0.02) = 0.000% HB2 GLU- 10 - HN LYS+ 55 34.34 +/- 1.51 0.000% * 0.9732% (0.99 0.02 0.02) = 0.000% HB VAL 13 - HN LYS+ 55 29.98 +/- 1.14 0.000% * 0.2448% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 416 (4.50, 7.81, 122.18 ppm): 6 chemical-shift based assignments, quality = 0.609, support = 0.0189, residual support = 0.0189: HB THR 46 - HN LYS+ 55 11.34 +/- 1.02 93.288% * 17.3436% (0.64 0.02 0.02) = 94.608% kept HA SER 77 - HN LYS+ 55 22.90 +/- 1.71 1.652% * 21.4678% (0.80 0.02 0.02) = 2.074% HA LYS+ 32 - HN LYS+ 55 19.49 +/- 0.95 4.039% * 8.2749% (0.31 0.02 0.02) = 1.954% HB THR 79 - HN LYS+ 55 26.55 +/- 0.85 0.630% * 26.7506% (0.99 0.02 0.02) = 0.986% HA CYS 123 - HN LYS+ 55 31.20 +/- 1.77 0.276% * 21.4678% (0.80 0.02 0.02) = 0.346% HA MET 126 - HN LYS+ 55 36.90 +/- 3.07 0.115% * 4.6953% (0.17 0.02 0.02) = 0.031% Reference assignment not found: HA LYS+ 55 - HN LYS+ 55 Distance limit 5.50 A violated in 20 structures by 5.84 A, eliminated. Peak unassigned. Peak 417 (4.23, 7.81, 122.18 ppm): 16 chemical-shift based assignments, quality = 0.891, support = 2.36, residual support = 11.5: * O HA GLU- 54 - HN LYS+ 55 3.44 +/- 0.12 76.591% * 91.8225% (0.89 2.36 11.52) = 99.900% kept HA GLU- 56 - HN LYS+ 55 4.48 +/- 0.57 20.822% * 0.2411% (0.28 0.02 9.76) = 0.071% HA SER 49 - HN LYS+ 55 6.48 +/- 0.54 1.999% * 0.8673% (1.00 0.02 0.02) = 0.025% HA PRO 59 - HN LYS+ 55 9.26 +/- 0.92 0.278% * 0.5611% (0.64 0.02 0.02) = 0.002% HB3 SER 49 - HN LYS+ 55 8.82 +/- 0.63 0.300% * 0.4072% (0.47 0.02 0.02) = 0.002% HA ALA 42 - HN LYS+ 55 17.60 +/- 0.63 0.004% * 0.8596% (0.99 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 55 21.33 +/- 0.78 0.001% * 0.8654% (0.99 0.02 0.02) = 0.000% HA GLU- 109 - HN LYS+ 55 23.18 +/- 2.76 0.001% * 0.8204% (0.94 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 55 22.70 +/- 1.89 0.001% * 0.7778% (0.89 0.02 0.02) = 0.000% HA GLU- 107 - HN LYS+ 55 22.82 +/- 1.93 0.001% * 0.2677% (0.31 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 55 25.73 +/- 1.23 0.000% * 0.2958% (0.34 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 55 28.96 +/- 1.23 0.000% * 0.5957% (0.68 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 55 32.71 +/- 1.41 0.000% * 0.7778% (0.89 0.02 0.02) = 0.000% HA ASN 119 - HN LYS+ 55 29.64 +/- 2.69 0.000% * 0.2677% (0.31 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 55 32.35 +/- 1.25 0.000% * 0.3566% (0.41 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 55 29.84 +/- 0.57 0.000% * 0.2163% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 418 (2.19, 7.81, 122.18 ppm): 17 chemical-shift based assignments, quality = 0.293, support = 0.0179, residual support = 0.0179: HA1 GLY 58 - HN LYS+ 55 6.07 +/- 0.61 91.537% * 3.1574% (0.33 0.02 0.02) = 89.472% kept HB VAL 99 - HN LYS+ 55 12.52 +/- 0.77 1.391% * 8.6036% (0.89 0.02 0.02) = 3.706% HB2 GLU- 50 - HN LYS+ 55 10.28 +/- 0.45 4.474% * 1.4802% (0.15 0.02 0.02) = 2.050% HG2 GLN 102 - HN LYS+ 55 14.25 +/- 0.87 0.659% * 6.2060% (0.64 0.02 0.02) = 1.266% HG2 GLU- 64 - HN LYS+ 55 15.88 +/- 1.38 0.334% * 9.5922% (0.99 0.02 0.02) = 0.992% HB3 PRO 104 - HN LYS+ 55 15.81 +/- 1.58 0.356% * 8.3215% (0.86 0.02 0.02) = 0.916% HG3 GLU- 64 - HN LYS+ 55 15.78 +/- 1.09 0.353% * 7.9989% (0.83 0.02 0.02) = 0.875% HG2 PRO 104 - HN LYS+ 55 14.68 +/- 1.76 0.589% * 2.1358% (0.22 0.02 0.02) = 0.390% HG3 MET 97 - HN LYS+ 55 18.06 +/- 1.65 0.184% * 2.1358% (0.22 0.02 0.02) = 0.122% HG2 PRO 112 - HN LYS+ 55 23.96 +/- 0.69 0.028% * 9.4776% (0.98 0.02 0.02) = 0.084% HB3 GLU- 75 - HN LYS+ 55 21.88 +/- 0.61 0.048% * 2.4503% (0.25 0.02 0.02) = 0.037% HB3 PRO 35 - HN LYS+ 55 27.27 +/- 0.90 0.013% * 6.5897% (0.68 0.02 0.02) = 0.026% HG2 GLN 16 - HN LYS+ 55 29.35 +/- 1.54 0.009% * 8.0130% (0.83 0.02 0.02) = 0.022% HB2 ASP- 82 - HN LYS+ 55 29.30 +/- 1.14 0.008% * 6.5897% (0.68 0.02 0.02) = 0.017% HG3 GLN 16 - HN LYS+ 55 29.18 +/- 1.62 0.010% * 5.4313% (0.56 0.02 0.02) = 0.016% HG2 MET 126 - HN LYS+ 55 37.60 +/- 3.59 0.003% * 8.8558% (0.92 0.02 0.02) = 0.007% HG3 MET 126 - HN LYS+ 55 37.52 +/- 3.30 0.002% * 2.9610% (0.31 0.02 0.02) = 0.002% Reference assignment not found: HG3 GLU- 54 - HN LYS+ 55 Distance limit 5.50 A violated in 17 structures by 0.65 A, eliminated. Peak unassigned. Peak 419 (1.28, 7.81, 122.18 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 2.71, residual support = 10.8: * O HB2 LYS+ 55 - HN LYS+ 55 3.55 +/- 0.34 99.214% * 96.2654% (0.76 2.71 10.80) = 99.994% kept HG13 ILE 101 - HN LYS+ 55 9.08 +/- 0.54 0.498% * 0.9272% (0.99 0.02 0.02) = 0.005% QB ALA 103 - HN LYS+ 55 10.15 +/- 0.74 0.275% * 0.4523% (0.48 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN LYS+ 55 16.85 +/- 0.99 0.011% * 0.6383% (0.68 0.02 0.02) = 0.000% HB3 LEU 74 - HN LYS+ 55 24.49 +/- 1.20 0.001% * 0.8060% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN LYS+ 55 30.59 +/- 1.24 0.000% * 0.9108% (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): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG12 ILE 101 - HN LYS+ 55 9.66 +/- 0.63 46.638% * 4.7357% (0.20 0.02 0.02) = 46.677% HG LEU 23 - HN LYS+ 55 9.73 +/- 1.29 47.137% * 3.6923% (0.15 0.02 0.02) = 36.782% HD3 LYS+ 32 - HN LYS+ 55 17.30 +/- 1.23 1.567% * 23.7183% (0.99 0.02 0.02) = 7.855% HB3 LYS+ 32 - HN LYS+ 55 18.26 +/- 0.99 1.057% * 18.2880% (0.76 0.02 0.02) = 4.085% HG LEU 43 - HN LYS+ 55 17.54 +/- 1.34 1.374% * 5.3277% (0.22 0.02 0.02) = 1.547% HG2 LYS+ 110 - HN LYS+ 55 23.61 +/- 2.38 0.277% * 19.1617% (0.80 0.02 0.02) = 1.122% HB ILE 68 - HN LYS+ 55 19.10 +/- 0.85 0.788% * 5.3277% (0.22 0.02 0.02) = 0.887% HB ILE 19 - HN LYS+ 55 18.37 +/- 0.71 0.992% * 3.6923% (0.15 0.02 0.02) = 0.774% HG3 LYS+ 78 - HN LYS+ 55 28.65 +/- 0.79 0.070% * 10.7286% (0.45 0.02 0.02) = 0.159% HB VAL 122 - HN LYS+ 55 27.00 +/- 1.01 0.100% * 5.3277% (0.22 0.02 0.02) = 0.112% Peak unassigned. Peak 421 (8.59, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 422 (8.44, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 423 (3.93, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 424 (1.95, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (4.42, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 426 (1.57, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 427 (2.35, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 428 (8.08, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 429 (0.87, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 430 (1.16, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 431 (7.31, 7.32, 122.31 ppm): 1 diagonal assignment: * HN VAL 47 - HN VAL 47 (0.87) kept Peak 432 (0.10, 7.32, 122.31 ppm): 1 chemical-shift based assignment, quality = 0.565, support = 5.07, residual support = 99.2: QG2 VAL 47 - HN VAL 47 1.92 +/- 0.15 100.000% *100.0000% (0.57 5.07 99.24) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 433 (2.14, 7.32, 122.31 ppm): 14 chemical-shift based assignments, quality = 0.686, support = 4.49, residual support = 99.2: * O HB VAL 47 - HN VAL 47 2.60 +/- 0.14 99.049% * 95.0896% (0.69 4.49 99.24) = 99.997% kept HG2 GLU- 45 - HN VAL 47 6.85 +/- 0.28 0.320% * 0.4711% (0.76 0.02 0.02) = 0.002% HB3 LEU 43 - HN VAL 47 6.87 +/- 0.90 0.462% * 0.0951% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 47 8.34 +/- 1.06 0.118% * 0.1553% (0.25 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 47 11.17 +/- 1.21 0.021% * 0.6098% (0.99 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 47 11.64 +/- 0.98 0.015% * 0.4565% (0.74 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 47 12.72 +/- 0.72 0.008% * 0.6043% (0.98 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 47 15.28 +/- 0.79 0.003% * 0.4600% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 47 17.01 +/- 0.83 0.001% * 0.5149% (0.83 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 47 17.80 +/- 0.87 0.001% * 0.5663% (0.92 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 47 17.47 +/- 0.78 0.001% * 0.2842% (0.46 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 47 19.96 +/- 1.44 0.001% * 0.3490% (0.57 0.02 0.02) = 0.000% HB VAL 87 - HN VAL 47 19.45 +/- 1.55 0.001% * 0.1903% (0.31 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 47 19.12 +/- 1.07 0.001% * 0.1537% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.50, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.686, support = 3.7, residual support = 27.4: * HB THR 46 - HN VAL 47 2.87 +/- 0.55 99.951% * 97.7303% (0.69 3.70 27.43) = 100.000% kept HA SER 77 - HN VAL 47 13.85 +/- 1.80 0.019% * 0.5876% (0.76 0.02 0.02) = 0.000% HB THR 79 - HN VAL 47 15.95 +/- 0.94 0.007% * 0.7621% (0.99 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 47 13.04 +/- 0.82 0.023% * 0.2138% (0.28 0.02 0.02) = 0.000% HA CYS 123 - HN VAL 47 24.32 +/- 1.86 0.000% * 0.5876% (0.76 0.02 0.02) = 0.000% HA MET 126 - HN VAL 47 29.92 +/- 3.85 0.000% * 0.1186% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 435 (7.78, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 4.8, residual support = 27.4: * T HN THR 46 - HN VAL 47 2.72 +/- 0.09 99.996% * 98.9611% (0.83 4.80 27.43) = 100.000% kept HN VAL 87 - HN VAL 47 18.38 +/- 1.32 0.001% * 0.3954% (0.80 0.02 0.02) = 0.000% HN ALA 37 - HN VAL 47 16.85 +/- 0.80 0.002% * 0.1684% (0.34 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 47 19.48 +/- 0.52 0.001% * 0.1373% (0.28 0.02 0.02) = 0.000% HN SER 124 - HN VAL 47 25.62 +/- 2.31 0.000% * 0.1853% (0.37 0.02 0.02) = 0.000% HN VAL 125 - HN VAL 47 25.88 +/- 2.75 0.000% * 0.1524% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.81, residual support = 99.2: * QG1 VAL 47 - HN VAL 47 3.68 +/- 0.02 97.575% * 97.1056% (0.73 4.81 99.24) = 99.989% kept QG2 VAL 40 - HN VAL 47 7.21 +/- 0.67 2.007% * 0.4451% (0.80 0.02 0.02) = 0.009% QG1 VAL 80 - HN VAL 47 11.87 +/- 1.10 0.107% * 0.5546% (1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HN VAL 47 10.88 +/- 0.50 0.154% * 0.3596% (0.65 0.02 0.02) = 0.001% QG2 ILE 100 - HN VAL 47 11.32 +/- 0.50 0.120% * 0.1545% (0.28 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 47 15.01 +/- 1.05 0.023% * 0.4451% (0.80 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 47 20.83 +/- 2.10 0.004% * 0.4822% (0.87 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 47 18.43 +/- 1.51 0.007% * 0.1386% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 47 25.36 +/- 4.21 0.002% * 0.3147% (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 = 5.27, residual support = 27.4: * QG2 THR 46 - HN VAL 47 3.28 +/- 0.07 99.743% * 95.8646% (0.34 5.27 27.43) = 99.998% kept HG13 ILE 101 - HN VAL 47 10.40 +/- 0.89 0.121% * 0.7331% (0.69 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN VAL 47 11.03 +/- 1.19 0.090% * 0.2661% (0.25 0.02 0.02) = 0.000% QB ALA 103 - HN VAL 47 13.44 +/- 0.86 0.024% * 0.9852% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN VAL 47 14.38 +/- 0.45 0.014% * 1.0649% (1.00 0.02 0.02) = 0.000% HB3 LEU 74 - HN VAL 47 16.29 +/- 0.95 0.007% * 0.4388% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN VAL 47 19.81 +/- 1.17 0.002% * 0.6473% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 438 (3.08, 7.32, 122.31 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 4.16, residual support = 99.2: * O HA VAL 47 - HN VAL 47 2.80 +/- 0.03 85.585% * 99.3133% (0.53 4.16 99.24) = 99.937% kept HB3 TRP 51 - HN VAL 47 3.86 +/- 0.38 14.261% * 0.3730% (0.41 0.02 7.36) = 0.063% HA1 GLY 58 - HN VAL 47 8.34 +/- 1.06 0.155% * 0.3136% (0.35 0.02 0.02) = 0.001% 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 440 (4.37, 8.48, 122.22 ppm): 9 chemical-shift based assignments, quality = 0.507, support = 0.0116, residual support = 0.0116: HA LYS+ 60 - HN LYS+ 113 16.10 +/- 1.87 55.094% * 13.9092% (0.88 0.02 0.02) = 57.914% kept HB THR 61 - HN LYS+ 113 18.84 +/- 1.68 20.981% * 15.0343% (0.95 0.02 0.02) = 23.838% HA2 GLY 26 - HN LYS+ 113 24.60 +/- 1.61 4.683% * 14.5414% (0.92 0.02 0.02) = 5.146% HA TRP 51 - HN LYS+ 113 25.39 +/- 1.43 3.666% * 14.2534% (0.90 0.02 0.02) = 3.949% HA ALA 37 - HN LYS+ 113 25.17 +/- 1.56 4.013% * 12.5856% (0.79 0.02 0.02) = 3.817% HA SER 27 - HN LYS+ 113 27.60 +/- 1.50 2.352% * 12.0653% (0.76 0.02 0.02) = 2.145% HA SER 88 - HN LYS+ 113 26.08 +/- 1.24 3.509% * 6.7553% (0.43 0.02 0.02) = 1.791% HA ASN 57 - HN LYS+ 113 24.09 +/- 1.78 4.852% * 2.3249% (0.15 0.02 0.02) = 0.853% HA ALA 91 - HN LYS+ 113 32.77 +/- 1.14 0.850% * 8.5306% (0.54 0.02 0.02) = 0.548% Distance limit 5.37 A violated in 20 structures by 10.74 A, eliminated. Peak unassigned. Peak 441 (4.78, 8.48, 122.22 ppm): 2 chemical-shift based assignments, quality = 0.311, support = 0.0175, residual support = 0.0175: HA LEU 23 - HN LYS+ 113 20.05 +/- 1.44 94.759% * 27.4659% (0.36 0.02 0.02) = 87.255% kept HA ASN 15 - HN LYS+ 113 32.73 +/- 1.02 5.241% * 72.5341% (0.94 0.02 0.02) = 12.745% Distance limit 5.50 A violated in 20 structures by 14.55 A, eliminated. Peak unassigned. Peak 442 (1.76, 8.48, 122.22 ppm): 8 chemical-shift based assignments, quality = 0.438, support = 0.0163, residual support = 0.0163: HB2 LYS+ 117 - HN LYS+ 113 12.02 +/- 1.33 74.553% * 13.9309% (0.54 0.02 0.02) = 81.525% kept HG3 LYS+ 63 - HN LYS+ 113 16.37 +/- 2.60 14.837% * 7.5946% (0.29 0.02 0.02) = 8.845% HB3 LEU 23 - HN LYS+ 113 20.74 +/- 1.68 3.641% * 12.9458% (0.50 0.02 0.02) = 3.700% HB ILE 48 - HN LYS+ 113 20.66 +/- 2.00 3.401% * 9.2350% (0.36 0.02 0.02) = 2.465% HG3 ARG+ 53 - HN LYS+ 113 21.95 +/- 1.67 2.313% * 11.0317% (0.43 0.02 0.02) = 2.003% HB3 GLU- 18 - HN LYS+ 113 28.52 +/- 1.03 0.463% * 17.8677% (0.69 0.02 0.02) = 0.650% HB2 LEU 17 - HN LYS+ 113 29.65 +/- 1.08 0.360% * 20.5528% (0.79 0.02 0.02) = 0.580% HG2 PRO 31 - HN LYS+ 113 29.00 +/- 1.12 0.432% * 6.8414% (0.26 0.02 0.02) = 0.232% Distance limit 5.50 A violated in 20 structures by 6.52 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): 8 chemical-shift based assignments, quality = 0.999, support = 4.38, residual support = 36.9: * O HB3 LYS+ 72 - HN LYS+ 72 3.36 +/- 0.29 99.540% * 97.9891% (1.00 4.38 36.90) = 99.999% kept HB2 LYS+ 66 - HN LYS+ 72 11.39 +/- 0.68 0.082% * 0.3583% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 72 9.03 +/- 0.67 0.312% * 0.0794% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LYS+ 72 14.55 +/- 2.88 0.054% * 0.0784% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN LYS+ 72 18.21 +/- 1.08 0.004% * 0.4465% (1.00 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 72 18.87 +/- 0.67 0.004% * 0.4013% (0.90 0.02 0.02) = 0.000% HB2 PRO 59 - HN LYS+ 72 19.55 +/- 2.63 0.003% * 0.2006% (0.45 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 72 24.03 +/- 2.25 0.001% * 0.4465% (1.00 0.02 0.02) = 0.000% Distance limit 5.12 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 = 3.79, residual support = 7.58: QG2 ILE 68 - HN LYS+ 72 2.53 +/- 0.23 99.988% * 96.0642% (0.49 3.79 7.58) = 100.000% kept QD1 ILE 19 - HN LYS+ 72 14.51 +/- 0.71 0.003% * 0.4279% (0.41 0.02 0.02) = 0.000% QG2 ILE 101 - HN LYS+ 72 14.75 +/- 0.64 0.003% * 0.4506% (0.43 0.02 0.02) = 0.000% * QG2 VAL 94 - HN LYS+ 72 15.31 +/- 1.17 0.002% * 0.5067% (0.49 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 72 15.61 +/- 0.99 0.002% * 0.5476% (0.53 0.02 0.02) = 0.000% QG1 VAL 62 - HN LYS+ 72 18.03 +/- 1.46 0.001% * 1.0045% (0.96 0.02 0.02) = 0.000% QG2 ILE 48 - HN LYS+ 72 18.71 +/- 1.23 0.001% * 0.9985% (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 446 (1.49, 7.96, 122.12 ppm): 7 chemical-shift based assignments, quality = 0.447, support = 4.0, residual support = 36.8: * O HB2 LYS+ 72 - HN LYS+ 72 2.52 +/- 0.15 79.566% * 96.2839% (0.45 4.00 36.90) = 99.827% kept QB ALA 70 - HN LYS+ 72 3.62 +/- 0.18 8.672% * 1.0352% (0.96 0.02 2.12) = 0.117% HG3 LYS+ 72 - HN LYS+ 72 3.85 +/- 0.63 11.713% * 0.3659% (0.34 0.02 36.90) = 0.056% HB3 LEU 67 - HN LYS+ 72 8.84 +/- 0.60 0.045% * 0.4809% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN LYS+ 72 17.12 +/- 3.20 0.002% * 0.6073% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 72 16.84 +/- 1.49 0.001% * 1.0147% (0.94 0.02 0.02) = 0.000% HG13 ILE 48 - HN LYS+ 72 19.94 +/- 1.99 0.000% * 0.2123% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 447 (8.79, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 0.987, residual support = 1.97: T HN SER 69 - HN LYS+ 72 2.80 +/- 0.27 99.996% * 97.2335% (0.87 0.99 1.97) = 100.000% kept HN THR 95 - HN LYS+ 72 16.06 +/- 0.67 0.003% * 1.5600% (0.69 0.02 0.02) = 0.000% HN LYS+ 32 - HN LYS+ 72 20.99 +/- 0.65 0.001% * 0.5056% (0.22 0.02 0.02) = 0.000% HN ASN 57 - HN LYS+ 72 24.96 +/- 0.97 0.000% * 0.7009% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.57, 7.96, 122.12 ppm): 5 chemical-shift based assignments, quality = 0.646, support = 4.66, residual support = 36.9: * O HA LYS+ 72 - HN LYS+ 72 2.93 +/- 0.01 99.994% * 98.5728% (0.65 4.66 36.90) = 100.000% kept HA LYS+ 78 - HN LYS+ 72 16.34 +/- 0.79 0.004% * 0.6532% (1.00 0.02 0.02) = 0.000% HA LEU 17 - HN LYS+ 72 20.17 +/- 0.72 0.001% * 0.2233% (0.34 0.02 0.02) = 0.000% HA ASP- 25 - HN LYS+ 72 19.18 +/- 0.88 0.001% * 0.1010% (0.15 0.02 0.02) = 0.000% HA LYS+ 55 - HN LYS+ 72 26.52 +/- 0.94 0.000% * 0.4497% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 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 = 14.6: * O HA1 GLY 71 - HN LYS+ 72 3.09 +/- 0.10 99.980% * 96.7137% (0.65 3.61 14.61) = 100.000% kept HA VAL 80 - HN LYS+ 72 14.37 +/- 0.74 0.010% * 0.8215% (0.99 0.02 0.02) = 0.000% HA VAL 40 - HN LYS+ 72 16.49 +/- 0.97 0.005% * 0.8270% (1.00 0.02 0.02) = 0.000% HA VAL 62 - HN LYS+ 72 18.91 +/- 0.70 0.002% * 0.6334% (0.76 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 72 19.59 +/- 1.50 0.002% * 0.3407% (0.41 0.02 0.02) = 0.000% HD3 PRO 31 - HN LYS+ 72 22.21 +/- 0.63 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): 9 chemical-shift based assignments, quality = 0.605, support = 3.6, residual support = 14.6: * O HA2 GLY 71 - HN LYS+ 72 3.54 +/- 0.05 80.164% * 95.4083% (0.61 3.61 14.61) = 99.907% kept HA ALA 70 - HN LYS+ 72 4.55 +/- 0.43 19.732% * 0.3585% (0.41 0.02 2.12) = 0.092% HA LYS+ 110 - HN LYS+ 72 11.99 +/- 1.93 0.084% * 0.5990% (0.69 0.02 0.02) = 0.001% HB2 SER 88 - HN LYS+ 72 16.15 +/- 1.55 0.010% * 0.3273% (0.37 0.02 0.02) = 0.000% HD2 PRO 59 - HN LYS+ 72 19.77 +/- 1.55 0.003% * 0.6983% (0.80 0.02 0.02) = 0.000% HA ARG+ 53 - HN LYS+ 72 21.23 +/- 1.12 0.002% * 0.8050% (0.92 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 72 21.72 +/- 0.92 0.002% * 0.6665% (0.76 0.02 0.02) = 0.000% HA LYS+ 63 - HN LYS+ 72 20.83 +/- 0.96 0.002% * 0.3273% (0.37 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 72 24.41 +/- 1.28 0.001% * 0.8097% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.0238, support = 0.0107, residual support = 0.0107: HA PRO 112 - HN GLU- 109 9.27 +/- 1.50 64.678% * 3.4376% (0.04 0.02 0.02) = 53.655% kept HA PRO 104 - HN GLU- 109 11.64 +/- 1.74 25.182% * 5.4213% (0.07 0.02 0.02) = 32.945% HA LYS+ 60 - HN GLU- 109 16.40 +/- 1.28 2.349% * 9.3030% (0.12 0.02 0.02) = 5.273% HA PRO 116 - HN GLU- 109 15.93 +/- 3.15 4.622% * 2.7772% (0.04 0.02 0.02) = 3.097% HA2 GLY 26 - HN GLU- 109 21.29 +/- 3.06 0.972% * 4.9934% (0.06 0.02 0.02) = 1.171% HA SER 27 - HN GLU- 109 24.56 +/- 3.09 0.369% * 10.5358% (0.14 0.02 0.02) = 0.937% HB THR 61 - HN GLU- 109 20.80 +/- 1.26 0.541% * 6.3057% (0.08 0.02 0.02) = 0.823% HA ASN 57 - HN GLU- 109 22.46 +/- 1.34 0.411% * 7.2050% (0.09 0.02 0.02) = 0.715% HA TRP 51 - HN GLU- 109 24.89 +/- 1.82 0.247% * 8.9184% (0.12 0.02 0.02) = 0.532% HA THR 95 - HN GLU- 109 26.65 +/- 2.45 0.184% * 6.7554% (0.09 0.02 0.02) = 0.300% HA SER 88 - HN GLU- 109 29.94 +/- 1.96 0.075% * 10.7487% (0.14 0.02 0.02) = 0.194% HA PRO 86 - HN GLU- 109 25.00 +/- 2.71 0.293% * 2.2041% (0.03 0.02 0.02) = 0.156% HA ALA 37 - HN GLU- 109 31.11 +/- 1.36 0.051% * 10.2814% (0.13 0.02 0.02) = 0.127% HA ALA 91 - HN GLU- 109 35.75 +/- 2.45 0.028% * 11.1130% (0.14 0.02 0.02) = 0.075% Distance limit 5.50 A violated in 20 structures by 3.77 A, eliminated. Peak unassigned. Peak 452 (1.81, 8.39, 122.01 ppm): 11 chemical-shift based assignments, quality = 0.143, support = 2.64, residual support = 13.5: O HB2 GLU- 109 - HN GLU- 109 3.18 +/- 0.57 60.911% * 95.8194% (0.14 2.65 13.53) = 99.681% kept HB3 LYS+ 108 - HN GLU- 109 3.87 +/- 0.90 27.809% * 0.4091% (0.08 0.02 4.28) = 0.194% HG3 LYS+ 108 - HN GLU- 109 4.59 +/- 0.92 11.118% * 0.6480% (0.13 0.02 4.28) = 0.123% HD3 LYS+ 117 - HN GLU- 109 19.66 +/- 4.81 0.126% * 0.6268% (0.12 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN GLU- 109 12.35 +/- 1.51 0.022% * 0.1115% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN GLU- 109 16.74 +/- 1.77 0.003% * 0.7083% (0.14 0.02 0.02) = 0.000% HB2 PRO 59 - HN GLU- 109 15.30 +/- 1.82 0.007% * 0.2971% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN GLU- 109 19.17 +/- 1.69 0.001% * 0.4091% (0.08 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 109 22.50 +/- 1.92 0.001% * 0.6670% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN GLU- 109 20.68 +/- 2.13 0.001% * 0.1430% (0.03 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 109 29.65 +/- 2.60 0.000% * 0.1609% (0.03 0.02 0.02) = 0.000% 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 = 4.76, residual support = 28.7: * O HA LEU 67 - HN ILE 68 2.39 +/- 0.03 100.000% *100.0000% (0.31 4.76 28.71) = 100.000% kept Distance limit 5.22 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 = 0.944, support = 4.31, residual support = 28.7: QD1 LEU 67 - HN ILE 68 3.88 +/- 0.34 57.806% * 97.1588% (0.94 4.32 28.71) = 99.914% kept HG12 ILE 68 - HN ILE 68 4.18 +/- 0.46 38.580% * 0.0833% (0.17 0.02 111.60) = 0.057% QG2 VAL 40 - HN ILE 68 7.00 +/- 0.81 2.023% * 0.4747% (1.00 0.02 0.02) = 0.017% QG1 VAL 47 - HN ILE 68 7.89 +/- 0.84 0.940% * 0.4663% (0.98 0.02 0.02) = 0.008% QG2 VAL 87 - HN ILE 68 10.45 +/- 0.90 0.183% * 0.4747% (1.00 0.02 0.02) = 0.002% QG1 VAL 80 - HN ILE 68 10.70 +/- 0.87 0.157% * 0.4127% (0.87 0.02 0.02) = 0.001% QG2 VAL 80 - HN ILE 68 10.45 +/- 1.31 0.196% * 0.1468% (0.31 0.02 0.02) = 0.001% QG2 VAL 125 - HN ILE 68 13.26 +/- 1.84 0.053% * 0.2503% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 68 13.38 +/- 2.47 0.060% * 0.1059% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 68 21.19 +/- 2.54 0.003% * 0.4266% (0.90 0.02 0.02) = 0.000% Reference assignment not found: HG13 ILE 68 - HN ILE 68 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.70, 8.87, 121.88 ppm): 10 chemical-shift based assignments, quality = 0.646, support = 6.03, residual support = 111.6: QG2 ILE 68 - HN ILE 68 3.72 +/- 0.14 92.558% * 97.1679% (0.65 6.03 111.60) = 99.979% kept HG LEU 74 - HN ILE 68 6.26 +/- 0.61 4.963% * 0.2423% (0.49 0.02 7.52) = 0.013% QG2 THR 96 - HN ILE 68 8.68 +/- 1.01 0.773% * 0.4709% (0.94 0.02 0.02) = 0.004% QG1 VAL 40 - HN ILE 68 8.21 +/- 0.89 1.030% * 0.0768% (0.15 0.02 0.02) = 0.001% QD1 ILE 19 - HN ILE 68 10.63 +/- 0.68 0.195% * 0.3615% (0.73 0.02 0.02) = 0.001% QG2 ILE 101 - HN ILE 68 11.14 +/- 0.38 0.131% * 0.4974% (1.00 0.02 0.02) = 0.001% HG12 ILE 19 - HN ILE 68 11.15 +/- 0.85 0.149% * 0.3019% (0.61 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 68 12.41 +/- 1.02 0.079% * 0.3220% (0.65 0.02 0.02) = 0.000% QG2 ILE 48 - HN ILE 68 13.39 +/- 1.17 0.051% * 0.4719% (0.95 0.02 0.02) = 0.000% QG1 VAL 62 - HN ILE 68 13.12 +/- 1.48 0.072% * 0.0872% (0.17 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 67 - HN ILE 68 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 457 (1.63, 8.87, 121.88 ppm): 9 chemical-shift based assignments, quality = 0.997, support = 6.49, residual support = 111.6: O HB ILE 68 - HN ILE 68 2.55 +/- 0.13 99.801% * 98.1997% (1.00 6.49 111.60) = 100.000% kept HB3 ARG+ 22 - HN ILE 68 8.89 +/- 1.14 0.094% * 0.0936% (0.31 0.02 0.02) = 0.000% HB VAL 122 - HN ILE 68 10.51 +/- 1.41 0.027% * 0.3025% (1.00 0.02 0.02) = 0.000% HG12 ILE 101 - HN ILE 68 10.53 +/- 0.64 0.023% * 0.3032% (1.00 0.02 0.02) = 0.000% HG LEU 43 - HN ILE 68 10.74 +/- 1.11 0.023% * 0.3025% (1.00 0.02 0.02) = 0.000% HG LEU 23 - HN ILE 68 11.19 +/- 0.64 0.016% * 0.3005% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 68 12.84 +/- 2.45 0.013% * 0.1595% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ILE 68 14.17 +/- 0.54 0.004% * 0.2630% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN ILE 68 19.30 +/- 0.93 0.001% * 0.0756% (0.25 0.02 0.02) = 0.000% Reference assignment not found: HB2 LEU 67 - HN ILE 68 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 458 (1.38, 8.87, 121.88 ppm): 13 chemical-shift based assignments, quality = 0.998, support = 6.41, residual support = 111.5: HG13 ILE 68 - HN ILE 68 3.60 +/- 0.68 65.246% * 98.3006% (1.00 6.41 111.60) = 99.937% kept HG LEU 67 - HN ILE 68 4.30 +/- 0.66 30.429% * 0.1151% (0.37 0.02 28.71) = 0.055% HG13 ILE 100 - HN ILE 68 6.61 +/- 1.01 4.036% * 0.1261% (0.41 0.02 0.02) = 0.008% HG3 ARG+ 22 - HN ILE 68 10.13 +/- 1.09 0.160% * 0.0607% (0.20 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 68 13.83 +/- 0.86 0.025% * 0.2902% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ILE 68 13.15 +/- 1.06 0.028% * 0.2344% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ILE 68 14.33 +/- 0.50 0.017% * 0.2456% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ILE 68 13.34 +/- 0.55 0.026% * 0.1375% (0.45 0.02 0.02) = 0.000% QB ALA 93 - HN ILE 68 14.76 +/- 0.59 0.014% * 0.1261% (0.41 0.02 0.02) = 0.000% QB ALA 37 - HN ILE 68 16.12 +/- 1.32 0.008% * 0.0683% (0.22 0.02 0.02) = 0.000% HB3 LEU 17 - HN ILE 68 17.61 +/- 0.55 0.005% * 0.0853% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ILE 68 17.56 +/- 0.94 0.005% * 0.0607% (0.20 0.02 0.02) = 0.000% QB ALA 11 - HN ILE 68 22.72 +/- 1.05 0.001% * 0.1493% (0.49 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): 5 chemical-shift based assignments, quality = 0.277, support = 4.82, residual support = 28.7: HB2 LEU 67 - HN ILE 68 3.93 +/- 0.40 92.685% * 97.3033% (0.28 4.83 28.71) = 99.909% kept HB2 LEU 74 - HN ILE 68 6.31 +/- 0.54 6.966% * 1.1605% (0.80 0.02 7.52) = 0.090% HB2 LEU 43 - HN ILE 68 11.72 +/- 1.17 0.189% * 0.5439% (0.37 0.02 0.02) = 0.001% HG3 PRO 59 - HN ILE 68 12.40 +/- 2.12 0.150% * 0.2868% (0.20 0.02 0.02) = 0.000% QG2 THR 106 - HN ILE 68 18.21 +/- 1.38 0.010% * 0.7055% (0.49 0.02 0.02) = 0.000% Reference assignment not found: HB ILE 68 - HN ILE 68 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 = 1.43, residual support = 33.0: T HN HIS+ 98 - HN ILE 68 3.84 +/- 0.47 100.000% *100.0000% (0.52 1.43 33.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 462 (8.26, 8.28, 122.04 ppm): 1 diagonal assignment: HN ASP- 115 - HN ASP- 115 (0.38) kept Peak 463 (8.25, 8.26, 122.13 ppm): 1 diagonal assignment: HN ASP- 115 - HN ASP- 115 (0.85) kept Peak 464 (3.90, 8.26, 122.13 ppm): 6 chemical-shift based assignments, quality = 0.516, support = 2.86, residual support = 12.6: HD2 PRO 116 - HN ASP- 115 4.34 +/- 0.37 99.109% * 97.1193% (0.52 2.86 12.63) = 99.991% kept HB2 SER 77 - HN ASP- 115 10.74 +/- 2.44 0.872% * 1.0332% (0.78 0.02 0.02) = 0.009% HD2 PRO 86 - HN ASP- 115 24.39 +/- 2.09 0.004% * 0.7826% (0.59 0.02 0.02) = 0.000% HA GLU- 45 - HN ASP- 115 21.60 +/- 3.49 0.011% * 0.1991% (0.15 0.02 0.02) = 0.000% HB THR 96 - HN ASP- 115 26.43 +/- 1.90 0.002% * 0.2873% (0.22 0.02 0.02) = 0.000% HD3 PRO 35 - HN ASP- 115 30.53 +/- 2.65 0.001% * 0.5785% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.152, support = 0.014, residual support = 0.014: HA LEU 23 - HN ASP- 115 23.78 +/- 2.31 91.060% * 18.5092% (0.22 0.02 0.02) = 69.820% kept HA ASN 15 - HN ASP- 115 35.13 +/- 2.34 8.940% * 81.4908% (0.96 0.02 0.02) = 30.180% Distance limit 5.50 A violated in 20 structures by 18.28 A, eliminated. Peak unassigned. Peak 466 (2.72, 8.26, 122.13 ppm): 5 chemical-shift based assignments, quality = 0.594, support = 2.29, residual support = 19.1: O HB3 ASP- 115 - HN ASP- 115 3.53 +/- 0.41 98.741% * 96.3621% (0.59 2.29 19.06) = 99.990% kept HE3 LYS+ 120 - HN ASP- 115 10.01 +/- 3.35 1.250% * 0.7854% (0.55 0.02 0.02) = 0.010% HA1 GLY 58 - HN ASP- 115 21.80 +/- 3.58 0.005% * 1.3402% (0.95 0.02 0.02) = 0.000% HB3 PHE 21 - HN ASP- 115 22.68 +/- 2.59 0.003% * 1.2034% (0.85 0.02 0.02) = 0.000% HE3 LYS+ 20 - HN ASP- 115 27.46 +/- 2.48 0.001% * 0.3089% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.78, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 468 (0.94, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (4.79, 8.26, 121.80 ppm): 6 chemical-shift based assignments, quality = 0.0356, support = 0.0198, residual support = 0.0198: HA ASN 15 - HN VAL 94 6.30 +/- 0.20 99.258% * 6.8560% (0.04 0.02 0.02) = 98.984% kept HA LEU 23 - HN VAL 94 15.34 +/- 0.31 0.488% * 7.2156% (0.04 0.02 0.02) = 0.512% HA LEU 23 - HN ASP- 115 23.78 +/- 2.31 0.044% * 35.2646% (0.18 0.02 0.02) = 0.226% HB THR 39 - HN ASP- 115 21.14 +/- 3.00 0.105% * 14.2422% (0.07 0.02 0.02) = 0.218% HB THR 39 - HN VAL 94 19.95 +/- 0.40 0.101% * 2.9141% (0.02 0.02 0.02) = 0.043% HA ASN 15 - HN ASP- 115 35.13 +/- 2.34 0.004% * 33.5074% (0.18 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 20 structures by 0.80 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 = 3.42, residual support = 13.5: O HB3 GLU- 109 - HN GLU- 109 2.94 +/- 0.60 98.480% * 82.3876% (0.16 3.42 13.53) = 99.993% kept HB2 LEU 23 - HN VAL 99 7.26 +/- 0.50 0.816% * 0.2312% (0.08 0.02 35.03) = 0.002% HB2 PRO 116 - HN GLU- 109 17.27 +/- 3.31 0.047% * 1.7185% (0.57 0.02 0.02) = 0.001% HG3 PRO 116 - HN GLU- 109 16.12 +/- 3.20 0.084% * 0.7128% (0.23 0.02 0.02) = 0.001% HB2 GLU- 75 - HN GLU- 109 12.70 +/- 1.02 0.034% * 1.6005% (0.53 0.02 0.02) = 0.001% HB2 PRO 112 - HN GLU- 109 11.37 +/- 1.35 0.104% * 0.4985% (0.16 0.02 0.02) = 0.001% HB ILE 29 - HN VAL 99 9.45 +/- 0.70 0.159% * 0.3121% (0.10 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 109 11.29 +/- 0.93 0.079% * 0.6218% (0.20 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLU- 109 11.29 +/- 1.33 0.046% * 0.3036% (0.10 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 99 13.04 +/- 1.26 0.030% * 0.2965% (0.10 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 99 13.72 +/- 0.82 0.016% * 0.3770% (0.12 0.02 0.02) = 0.000% HB3 GLN 102 - HN VAL 99 11.64 +/- 0.49 0.056% * 0.0715% (0.02 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 99 13.45 +/- 0.70 0.019% * 0.1464% (0.05 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 109 19.66 +/- 2.90 0.002% * 0.9816% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 109 20.79 +/- 2.28 0.002% * 0.5351% (0.18 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 99 15.88 +/- 2.73 0.009% * 0.1135% (0.04 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 99 15.52 +/- 0.84 0.008% * 0.1174% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 99 18.34 +/- 0.88 0.003% * 0.3121% (0.10 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 109 23.87 +/- 2.32 0.000% * 1.3250% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 109 24.36 +/- 2.12 0.000% * 1.3250% (0.44 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 99 23.64 +/- 3.28 0.001% * 0.4048% (0.13 0.02 0.02) = 0.000% HB3 GLU- 56 - HN VAL 99 19.83 +/- 0.89 0.002% * 0.2149% (0.07 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 109 25.59 +/- 2.66 0.000% * 0.9122% (0.30 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 109 28.98 +/- 2.37 0.000% * 1.2590% (0.41 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 99 23.58 +/- 3.39 0.001% * 0.1679% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN VAL 99 21.06 +/- 1.48 0.001% * 0.1260% (0.04 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 99 27.17 +/- 1.82 0.000% * 0.4048% (0.13 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 99 25.66 +/- 0.96 0.000% * 0.1533% (0.05 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 109 41.66 +/- 2.75 0.000% * 1.7185% (0.57 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 109 41.14 +/- 2.18 0.000% * 0.6507% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.34, 8.34, 121.70 ppm): 1 diagonal assignment: HN GLU- 109 - HN GLU- 109 (0.53) kept Peak 481 (4.21, 8.34, 121.70 ppm): 20 chemical-shift based assignments, quality = 0.263, support = 2.54, residual support = 9.63: O HA GLU- 109 - HN GLU- 109 2.66 +/- 0.31 41.541% * 74.9011% (0.37 3.57 13.53) = 71.164% kept O HA LYS+ 108 - HN GLU- 109 2.49 +/- 0.17 58.450% * 21.5707% (0.13 2.99 4.28) = 28.836% HA GLU- 109 - HN VAL 99 15.99 +/- 3.05 0.002% * 0.0988% (0.09 0.02 0.02) = 0.000% HA SER 49 - HN VAL 99 14.39 +/- 0.59 0.001% * 0.0684% (0.06 0.02 0.02) = 0.000% HA GLU- 18 - HN VAL 99 15.43 +/- 0.34 0.001% * 0.0743% (0.07 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 99 13.95 +/- 0.81 0.002% * 0.0340% (0.03 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 99 16.81 +/- 0.63 0.001% * 0.0974% (0.09 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 99 16.51 +/- 2.96 0.001% * 0.0340% (0.03 0.02 0.02) = 0.000% HA ASP- 82 - HN VAL 99 19.06 +/- 0.59 0.000% * 0.1409% (0.12 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 109 21.98 +/- 1.30 0.000% * 0.2906% (0.26 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 109 20.48 +/- 2.22 0.000% * 0.1443% (0.13 0.02 0.02) = 0.000% HA ALA 42 - HN VAL 99 16.93 +/- 0.52 0.001% * 0.0573% (0.05 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 109 23.88 +/- 1.30 0.000% * 0.4135% (0.36 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 109 25.42 +/- 1.23 0.000% * 0.5983% (0.53 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 109 26.41 +/- 1.08 0.000% * 0.2433% (0.21 0.02 0.02) = 0.000% HA GLU- 12 - HN VAL 99 24.39 +/- 1.33 0.000% * 0.1409% (0.12 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 109 30.44 +/- 1.91 0.000% * 0.3155% (0.28 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 109 39.29 +/- 2.12 0.000% * 0.5983% (0.53 0.02 0.02) = 0.000% HA GLU- 10 - HN VAL 99 25.78 +/- 1.35 0.000% * 0.0340% (0.03 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 109 40.59 +/- 2.29 0.000% * 0.1443% (0.13 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 482 (2.22, 8.34, 121.70 ppm): 36 chemical-shift based assignments, quality = 0.54, support = 3.42, residual support = 13.5: HG3 GLU- 109 - HN GLU- 109 3.71 +/- 0.75 91.986% * 91.6268% (0.54 3.42 13.53) = 99.983% kept HG3 MET 97 - HN VAL 99 6.54 +/- 0.86 6.414% * 0.1232% (0.12 0.02 0.02) = 0.009% HG3 GLN 102 - HN GLU- 109 9.51 +/- 1.32 0.702% * 0.5618% (0.57 0.02 0.02) = 0.005% HG2 PRO 112 - HN GLU- 109 11.29 +/- 0.93 0.226% * 0.5668% (0.57 0.02 0.02) = 0.002% HG3 GLN 102 - HN VAL 99 11.05 +/- 0.42 0.207% * 0.1323% (0.13 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 109 15.19 +/- 1.18 0.038% * 0.4972% (0.50 0.02 0.02) = 0.000% HG3 GLU- 109 - HN VAL 99 16.72 +/- 3.64 0.087% * 0.1263% (0.13 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 109 16.21 +/- 1.38 0.026% * 0.3185% (0.32 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 99 13.45 +/- 0.70 0.059% * 0.1335% (0.13 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 99 15.13 +/- 1.27 0.033% * 0.1171% (0.12 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 99 13.22 +/- 0.57 0.072% * 0.0512% (0.05 0.02 0.02) = 0.000% HG3 MET 97 - HN GLU- 109 20.06 +/- 2.09 0.007% * 0.5232% (0.53 0.02 0.02) = 0.000% HB2 GLU- 50 - HN VAL 99 15.57 +/- 0.45 0.025% * 0.1309% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 99 16.18 +/- 0.89 0.023% * 0.1232% (0.12 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 99 15.47 +/- 1.37 0.030% * 0.0750% (0.08 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 109 22.52 +/- 4.53 0.005% * 0.4734% (0.48 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 109 18.94 +/- 1.24 0.009% * 0.2174% (0.22 0.02 0.02) = 0.000% HG3 GLU- 18 - HN VAL 99 17.26 +/- 0.33 0.013% * 0.1332% (0.13 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 109 25.59 +/- 1.28 0.001% * 0.5556% (0.56 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 109 26.27 +/- 2.22 0.001% * 0.5232% (0.53 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 109 22.67 +/- 4.64 0.005% * 0.1262% (0.13 0.02 0.02) = 0.000% HG3 GLU- 56 - HN VAL 99 20.10 +/- 0.89 0.006% * 0.0702% (0.07 0.02 0.02) = 0.000% HG3 GLU- 56 - HN GLU- 109 26.40 +/- 1.98 0.001% * 0.2982% (0.30 0.02 0.02) = 0.000% HG2 GLU- 56 - HN VAL 99 20.30 +/- 0.99 0.006% * 0.0549% (0.06 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 109 26.44 +/- 1.98 0.001% * 0.2330% (0.23 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 99 22.96 +/- 0.74 0.002% * 0.1095% (0.11 0.02 0.02) = 0.000% HB3 ASN 15 - HN VAL 99 19.93 +/- 0.50 0.006% * 0.0412% (0.04 0.02 0.02) = 0.000% HG3 GLN 16 - HN VAL 99 22.72 +/- 0.89 0.003% * 0.0756% (0.08 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 109 32.75 +/- 2.09 0.000% * 0.5655% (0.57 0.02 0.02) = 0.000% HG3 MET 126 - HN VAL 99 26.93 +/- 2.26 0.001% * 0.1115% (0.11 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 109 35.50 +/- 1.48 0.000% * 0.4649% (0.47 0.02 0.02) = 0.000% HG3 GLU- 10 - HN VAL 99 26.92 +/- 2.46 0.001% * 0.0599% (0.06 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLU- 109 37.71 +/- 2.46 0.000% * 0.3209% (0.32 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 99 27.11 +/- 2.20 0.001% * 0.0297% (0.03 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 109 35.72 +/- 2.44 0.000% * 0.1749% (0.18 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 109 41.37 +/- 2.89 0.000% * 0.2541% (0.26 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 (7.88, 7.88, 121.81 ppm): 1 diagonal assignment: * HN LEU 90 - HN LEU 90 (0.92) kept Peak 491 (1.61, 7.88, 121.81 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG LEU 43 - HN LEU 90 15.08 +/- 1.69 32.564% * 9.8446% (0.57 0.02 0.02) = 33.127% HB3 LYS+ 32 - HN LEU 90 14.73 +/- 0.72 35.176% * 6.5261% (0.37 0.02 0.02) = 23.722% HD3 LYS+ 32 - HN LEU 90 17.13 +/- 0.74 14.316% * 15.0833% (0.87 0.02 0.02) = 22.314% HG3 LYS+ 78 - HN LEU 90 20.09 +/- 1.89 5.983% * 14.5241% (0.83 0.02 0.02) = 8.979% HB ILE 68 - HN LEU 90 20.26 +/- 1.79 5.552% * 9.8446% (0.57 0.02 0.02) = 5.648% HG LEU 23 - HN LEU 90 22.58 +/- 1.90 2.848% * 7.7958% (0.45 0.02 0.02) = 2.295% HB VAL 122 - HN LEU 90 25.10 +/- 2.87 1.772% * 9.8446% (0.57 0.02 0.02) = 1.803% HG12 ILE 101 - HN LEU 90 25.70 +/- 1.69 1.293% * 9.1485% (0.53 0.02 0.02) = 1.223% HG2 LYS+ 110 - HN LEU 90 30.72 +/- 2.60 0.496% * 17.3885% (1.00 0.02 0.02) = 0.891% Reference assignment not found: HB3 LEU 17 - HN LEU 90 Peak unassigned. Peak 492 (4.29, 7.88, 121.81 ppm): 16 chemical-shift based assignments, quality = 0.834, support = 3.44, residual support = 14.5: * O HA LEU 90 - HN LEU 90 2.87 +/- 0.05 99.520% * 94.1801% (0.83 3.44 14.54) = 99.998% kept HA ASP- 36 - HN LEU 90 8.41 +/- 1.02 0.201% * 0.6058% (0.92 0.02 0.02) = 0.001% HA VAL 94 - HN LEU 90 8.98 +/- 1.15 0.146% * 0.3715% (0.57 0.02 0.02) = 0.001% HA SER 85 - HN LEU 90 11.14 +/- 1.52 0.043% * 0.3453% (0.53 0.02 0.02) = 0.000% HA ALA 93 - HN LEU 90 9.81 +/- 0.73 0.071% * 0.1825% (0.28 0.02 0.02) = 0.000% HA ARG+ 84 - HN LEU 90 13.35 +/- 1.81 0.015% * 0.3453% (0.53 0.02 0.02) = 0.000% HA ILE 29 - HN LEU 90 20.61 +/- 1.25 0.001% * 0.2942% (0.45 0.02 0.02) = 0.000% HA CYS 121 - HN LEU 90 25.35 +/- 2.18 0.000% * 0.6562% (1.00 0.02 0.02) = 0.000% HB3 CYS 121 - HN LEU 90 25.83 +/- 2.15 0.000% * 0.6333% (0.96 0.02 0.02) = 0.000% HA VAL 65 - HN LEU 90 23.85 +/- 2.01 0.000% * 0.2942% (0.45 0.02 0.02) = 0.000% HA VAL 122 - HN LEU 90 26.37 +/- 2.48 0.000% * 0.5015% (0.76 0.02 0.02) = 0.000% HA GLU- 75 - HN LEU 90 22.73 +/- 1.78 0.000% * 0.1149% (0.17 0.02 0.02) = 0.000% HD3 PRO 59 - HN LEU 90 27.69 +/- 1.98 0.000% * 0.3453% (0.53 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 90 27.80 +/- 1.34 0.000% * 0.3453% (0.53 0.02 0.02) = 0.000% HA GLU- 64 - HN LEU 90 27.10 +/- 1.69 0.000% * 0.1299% (0.20 0.02 0.02) = 0.000% HA THR 106 - HN LEU 90 37.90 +/- 2.08 0.000% * 0.6548% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.68, 7.88, 121.81 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 2.29, residual support = 7.72: * O HA ASN 89 - HN LEU 90 3.06 +/- 0.48 98.913% * 98.3666% (1.00 2.29 7.72) = 99.997% kept HA GLN 16 - HN LEU 90 6.76 +/- 0.80 1.070% * 0.2652% (0.31 0.02 0.02) = 0.003% HA TYR 83 - HN LEU 90 15.94 +/- 1.88 0.014% * 0.8129% (0.94 0.02 0.02) = 0.000% HA VAL 99 - HN LEU 90 20.72 +/- 1.76 0.002% * 0.1701% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 90 27.16 +/- 3.32 0.001% * 0.3853% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 494 (8.29, 7.88, 121.81 ppm): 5 chemical-shift based assignments, quality = 0.507, support = 1.74, residual support = 5.13: * HN ASN 89 - HN LEU 90 3.81 +/- 0.81 67.762% * 47.5296% (0.76 2.61 7.72) = 66.416% kept HN ALA 91 - HN LEU 90 4.47 +/- 0.06 31.472% * 51.7445% (0.76 2.84 15.96) = 33.582% HN GLN 16 - HN LEU 90 8.80 +/- 0.73 0.761% * 0.1323% (0.28 0.02 0.02) = 0.002% HN ASP- 28 - HN LEU 90 22.65 +/- 1.44 0.002% * 0.4749% (1.00 0.02 0.02) = 0.000% HN VAL 99 - HN LEU 90 20.12 +/- 1.80 0.003% * 0.1187% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.87, 7.88, 121.81 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 1.87, residual support = 14.5: * QD1 LEU 90 - HN LEU 90 3.08 +/- 0.94 96.084% * 97.0264% (0.92 1.88 14.54) = 99.991% kept QG2 VAL 87 - HN LEU 90 6.94 +/- 0.99 3.203% * 0.1730% (0.15 0.02 0.02) = 0.006% QG1 VAL 80 - HN LEU 90 9.82 +/- 1.63 0.480% * 0.4609% (0.41 0.02 0.02) = 0.002% QG2 VAL 13 - HN LEU 90 10.60 +/- 1.41 0.188% * 0.2496% (0.22 0.02 0.02) = 0.001% QG2 VAL 40 - HN LEU 90 13.16 +/- 1.16 0.039% * 0.1730% (0.15 0.02 0.02) = 0.000% QG2 VAL 125 - HN LEU 90 22.98 +/- 4.91 0.004% * 0.8567% (0.76 0.02 0.02) = 0.000% QG2 ILE 100 - HN LEU 90 22.23 +/- 1.57 0.002% * 1.0605% (0.94 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): 7 chemical-shift based assignments, quality = 0.565, support = 2.68, residual support = 7.72: * HB3 ASN 89 - HN LEU 90 2.77 +/- 0.59 99.996% * 94.7159% (0.57 2.68 7.72) = 100.000% kept HE3 LYS+ 32 - HN LEU 90 17.63 +/- 1.05 0.003% * 1.1183% (0.90 0.02 0.02) = 0.000% HA2 GLY 58 - HN LEU 90 28.34 +/- 1.52 0.000% * 1.1511% (0.92 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN LEU 90 28.77 +/- 2.74 0.000% * 0.9055% (0.73 0.02 0.02) = 0.000% HA1 GLY 58 - HN LEU 90 28.60 +/- 1.63 0.000% * 1.0841% (0.87 0.02 0.02) = 0.000% HB2 ASN 119 - HN LEU 90 28.84 +/- 2.38 0.000% * 0.8067% (0.65 0.02 0.02) = 0.000% HB3 ASN 119 - HN LEU 90 28.81 +/- 2.57 0.000% * 0.2184% (0.17 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): 3 chemical-shift based assignments, quality = 0.184, support = 0.0165, residual support = 0.0165: HA ASN 15 - HN LEU 90 10.60 +/- 0.40 94.859% * 10.9236% (0.22 0.02 0.02) = 82.587% kept HB THR 39 - HN LEU 90 18.18 +/- 1.30 4.046% * 40.9827% (0.83 0.02 0.02) = 13.214% HA LEU 23 - HN LEU 90 22.81 +/- 1.69 1.095% * 48.0937% (0.98 0.02 0.02) = 4.198% Distance limit 5.50 A violated in 20 structures by 5.10 A, eliminated. Peak unassigned. Peak 500 (2.11, 9.30, 121.49 ppm): 16 chemical-shift based assignments, quality = 0.341, support = 4.47, residual support = 30.0: * HB2 ASP- 28 - HN ILE 29 3.48 +/- 0.14 99.815% * 89.5452% (0.34 4.47 30.05) = 99.998% kept HB3 LEU 43 - HN ILE 29 11.53 +/- 1.15 0.093% * 1.1327% (0.96 0.02 0.02) = 0.001% HB VAL 87 - HN ILE 29 16.62 +/- 1.29 0.010% * 1.1634% (0.99 0.02 0.02) = 0.000% HG2 GLU- 45 - HN ILE 29 15.56 +/- 0.55 0.013% * 0.7593% (0.65 0.02 0.02) = 0.000% HA1 GLY 58 - HN ILE 29 13.29 +/- 0.79 0.036% * 0.2566% (0.22 0.02 0.02) = 0.000% HB VAL 65 - HN ILE 29 16.03 +/- 1.14 0.012% * 0.7119% (0.61 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ILE 29 19.27 +/- 1.38 0.004% * 1.0281% (0.87 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ILE 29 20.15 +/- 0.86 0.003% * 1.1114% (0.95 0.02 0.02) = 0.000% HG2 GLU- 64 - HN ILE 29 19.39 +/- 1.28 0.004% * 0.5970% (0.51 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 29 21.94 +/- 0.91 0.002% * 1.0158% (0.86 0.02 0.02) = 0.000% HB VAL 105 - HN ILE 29 22.59 +/- 2.23 0.002% * 0.9804% (0.83 0.02 0.02) = 0.000% HB3 PRO 35 - HN ILE 29 20.11 +/- 0.54 0.003% * 0.4224% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ILE 29 22.44 +/- 2.88 0.002% * 0.2613% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ILE 29 22.82 +/- 3.38 0.002% * 0.2056% (0.17 0.02 0.02) = 0.000% HB2 MET 118 - HN ILE 29 30.56 +/- 2.77 0.000% * 0.4825% (0.41 0.02 0.02) = 0.000% HB VAL 125 - HN ILE 29 29.59 +/- 2.44 0.000% * 0.3263% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.502, support = 2.35, residual support = 34.0: * HG13 ILE 29 - HN ILE 29 4.41 +/- 0.16 52.550% * 46.5725% (1.00 4.67 67.76) = 50.231% kept HG12 ILE 29 - HN ILE 29 4.51 +/- 0.21 46.311% * 52.3570% (0.94 5.55 67.76) = 49.765% QG2 THR 24 - HN ILE 29 9.75 +/- 0.57 0.474% * 0.1953% (0.98 0.02 0.02) = 0.002% HB ILE 19 - HN ILE 29 9.59 +/- 0.40 0.526% * 0.1048% (0.53 0.02 0.02) = 0.001% QB ALA 42 - HN ILE 29 13.51 +/- 0.74 0.070% * 0.1885% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ILE 29 15.99 +/- 1.91 0.031% * 0.1289% (0.65 0.02 0.02) = 0.000% HG LEU 17 - HN ILE 29 15.80 +/- 0.80 0.027% * 0.1128% (0.57 0.02 0.02) = 0.000% HB3 LEU 90 - HN ILE 29 18.73 +/- 0.97 0.010% * 0.1953% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ILE 29 25.14 +/- 1.58 0.002% * 0.1447% (0.73 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): 11 chemical-shift based assignments, quality = 0.99, support = 6.14, residual support = 67.8: * QG2 ILE 29 - HN ILE 29 2.86 +/- 0.40 98.709% * 97.8972% (0.99 6.14 67.76) = 99.997% kept QG2 VAL 99 - HN ILE 29 6.34 +/- 0.35 1.235% * 0.2335% (0.73 0.02 0.02) = 0.003% QD1 LEU 17 - HN ILE 29 12.30 +/- 1.10 0.024% * 0.2335% (0.73 0.02 0.02) = 0.000% QG2 VAL 62 - HN ILE 29 13.91 +/- 0.77 0.011% * 0.3187% (0.99 0.02 0.02) = 0.000% QG2 VAL 73 - HN ILE 29 17.66 +/- 1.33 0.003% * 0.3208% (1.00 0.02 0.02) = 0.000% QG2 VAL 80 - HN ILE 29 14.70 +/- 1.33 0.008% * 0.0802% (0.25 0.02 0.02) = 0.000% HG12 ILE 68 - HN ILE 29 15.92 +/- 1.16 0.005% * 0.1322% (0.41 0.02 0.02) = 0.000% QG1 VAL 105 - HN ILE 29 18.86 +/- 1.97 0.002% * 0.2457% (0.76 0.02 0.02) = 0.000% QG2 VAL 105 - HN ILE 29 19.24 +/- 1.93 0.002% * 0.2208% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN ILE 29 20.16 +/- 1.91 0.001% * 0.2080% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 29 23.48 +/- 3.14 0.001% * 0.1097% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.31, residual support = 43.6: * T HN PHE 21 - HN ILE 29 3.65 +/- 0.62 94.338% * 98.0333% (0.73 2.31 43.60) = 99.962% kept HN ARG+ 22 - HN ILE 29 6.07 +/- 0.51 5.413% * 0.6148% (0.53 0.02 0.81) = 0.036% HN THR 96 - HN ILE 29 10.57 +/- 0.57 0.202% * 0.7087% (0.61 0.02 0.02) = 0.002% HN GLN 102 - HN ILE 29 14.87 +/- 0.71 0.028% * 0.4385% (0.37 0.02 0.02) = 0.000% HN LEU 17 - HN ILE 29 15.70 +/- 0.51 0.018% * 0.2046% (0.17 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): 5 chemical-shift based assignments, quality = 0.866, support = 3.3, residual support = 43.6: HB2 PHE 21 - HN ILE 29 4.29 +/- 0.46 99.815% * 98.6774% (0.87 3.30 43.60) = 99.999% kept HA1 GLY 58 - HN ILE 29 13.29 +/- 0.79 0.131% * 0.3774% (0.55 0.02 0.02) = 0.001% HE3 LYS+ 55 - HN ILE 29 16.25 +/- 1.80 0.051% * 0.1918% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 113 - HN ILE 29 27.61 +/- 2.95 0.002% * 0.3905% (0.57 0.02 0.02) = 0.000% HE2 LYS+ 117 - HN ILE 29 34.29 +/- 3.89 0.000% * 0.3629% (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): 9 chemical-shift based assignments, quality = 0.749, support = 0.746, residual support = 8.36: HB3 LYS+ 20 - HN VAL 94 5.45 +/- 0.23 69.687% * 84.9957% (0.75 0.75 8.41) = 99.438% kept HD3 LYS+ 20 - HN VAL 94 6.67 +/- 0.57 23.701% * 0.8913% (0.30 0.02 8.41) = 0.355% HB3 LEU 17 - HN VAL 94 8.52 +/- 0.16 4.717% * 1.7949% (0.60 0.02 0.17) = 0.142% QB ALA 11 - HN VAL 94 11.98 +/- 1.51 1.106% * 2.3434% (0.78 0.02 0.02) = 0.044% HG3 ARG+ 22 - HN VAL 94 12.41 +/- 1.07 0.634% * 1.4793% (0.49 0.02 0.02) = 0.016% QG2 THR 39 - HN VAL 94 16.77 +/- 0.57 0.082% * 2.4121% (0.80 0.02 0.02) = 0.003% HG13 ILE 68 - HN VAL 94 19.06 +/- 0.81 0.039% * 1.9969% (0.66 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN VAL 94 21.11 +/- 1.75 0.023% * 1.4793% (0.49 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN VAL 94 23.48 +/- 1.27 0.011% * 2.6072% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.08 A, kept. Peak 507 (4.27, 8.21, 121.57 ppm): 21 chemical-shift based assignments, quality = 0.859, support = 4.07, residual support = 69.9: O HA VAL 94 - HN VAL 94 2.86 +/- 0.01 99.728% * 93.7569% (0.86 4.07 69.95) = 99.999% kept HA LEU 90 - HN VAL 94 8.10 +/- 0.79 0.235% * 0.3645% (0.68 0.02 0.02) = 0.001% * HA SER 85 - HN VAL 94 13.83 +/- 1.67 0.010% * 0.4675% (0.87 0.02 0.02) = 0.000% HA ALA 11 - HN VAL 94 13.89 +/- 1.30 0.009% * 0.2138% (0.40 0.02 0.02) = 0.000% HA ARG+ 84 - HN VAL 94 17.23 +/- 1.20 0.002% * 0.4675% (0.87 0.02 0.02) = 0.000% HA ASP- 36 - HN VAL 94 13.36 +/- 0.23 0.010% * 0.1062% (0.20 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 94 20.19 +/- 0.90 0.001% * 0.4675% (0.87 0.02 0.02) = 0.000% HA VAL 65 - HN VAL 94 21.33 +/- 0.94 0.001% * 0.4759% (0.89 0.02 0.02) = 0.000% HD3 PRO 59 - HN VAL 94 22.02 +/- 1.18 0.001% * 0.4675% (0.87 0.02 0.02) = 0.000% HA GLU- 75 - HN VAL 94 22.29 +/- 0.83 0.000% * 0.4138% (0.77 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 94 25.43 +/- 0.84 0.000% * 0.4278% (0.80 0.02 0.02) = 0.000% HA GLU- 56 - HN VAL 94 24.34 +/- 1.73 0.000% * 0.2893% (0.54 0.02 0.02) = 0.000% HA VAL 122 - HN VAL 94 26.85 +/- 1.58 0.000% * 0.3984% (0.74 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 94 25.09 +/- 1.11 0.000% * 0.2510% (0.47 0.02 0.02) = 0.000% HB3 CYS 121 - HN VAL 94 26.95 +/- 0.95 0.000% * 0.2700% (0.50 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 94 22.73 +/- 0.38 0.000% * 0.0931% (0.17 0.02 0.02) = 0.000% HA CYS 121 - HN VAL 94 25.96 +/- 1.27 0.000% * 0.1961% (0.37 0.02 0.02) = 0.000% HA PRO 59 - HN VAL 94 25.12 +/- 0.86 0.000% * 0.1189% (0.22 0.02 0.02) = 0.000% HA ASN 119 - HN VAL 94 30.22 +/- 1.87 0.000% * 0.2700% (0.50 0.02 0.02) = 0.000% HA GLU- 107 - HN VAL 94 33.22 +/- 2.83 0.000% * 0.2700% (0.50 0.02 0.02) = 0.000% HA THR 106 - HN VAL 94 33.41 +/- 1.43 0.000% * 0.2138% (0.40 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.44 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 = 0.326, support = 4.41, residual support = 69.9: * QG1 VAL 94 - HN VAL 94 3.72 +/- 0.01 96.457% * 95.9863% (0.33 4.41 69.95) = 99.975% kept QD2 LEU 17 - HN VAL 94 7.22 +/- 0.75 2.251% * 0.7027% (0.53 0.02 0.17) = 0.017% QD2 LEU 90 - HN VAL 94 9.04 +/- 0.97 0.639% * 0.8413% (0.63 0.02 0.02) = 0.006% QG1 VAL 13 - HN VAL 94 9.68 +/- 1.42 0.471% * 0.2029% (0.15 0.02 0.02) = 0.001% QD2 LEU 67 - HN VAL 94 13.70 +/- 1.05 0.043% * 1.0960% (0.82 0.02 0.02) = 0.001% QD1 ILE 29 - HN VAL 94 11.40 +/- 0.51 0.121% * 0.2029% (0.15 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 94 15.60 +/- 0.46 0.018% * 0.9678% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 509 (8.21, 8.21, 121.57 ppm): 1 diagonal assignment: * HN VAL 94 - HN VAL 94 (0.80) kept Peak 510 (1.80, 8.21, 121.57 ppm): 11 chemical-shift based assignments, quality = 0.337, support = 0.378, residual support = 1.39: HG2 PRO 31 - HN VAL 94 4.90 +/- 0.21 63.462% * 34.5849% (0.66 0.75 2.74) = 50.793% kept HB3 GLU- 18 - HN VAL 94 5.38 +/- 0.39 36.477% * 58.2898% (0.27 3.11 39.00) = 49.206% HB3 ARG+ 84 - HN VAL 94 17.85 +/- 1.73 0.033% * 1.0146% (0.72 0.02 0.02) = 0.001% HG3 ARG+ 53 - HN VAL 94 20.18 +/- 0.92 0.013% * 0.6877% (0.49 0.02 0.02) = 0.000% * HD3 LYS+ 72 - HN VAL 94 22.94 +/- 1.39 0.006% * 0.5912% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN VAL 94 27.68 +/- 1.02 0.002% * 1.2120% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN VAL 94 31.06 +/- 3.36 0.001% * 1.2120% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN VAL 94 28.62 +/- 1.20 0.002% * 0.8820% (0.63 0.02 0.02) = 0.000% HB2 GLU- 109 - HN VAL 94 30.42 +/- 3.16 0.001% * 0.7367% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN VAL 94 31.36 +/- 4.04 0.001% * 0.4143% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 94 36.61 +/- 3.16 0.000% * 0.3749% (0.27 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 support, support cutoff is 0.50 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, 8.22, 121.46 ppm): 18 chemical-shift based assignments, quality = 0.882, support = 0.746, residual support = 8.37: HB3 LYS+ 20 - HN VAL 94 5.45 +/- 0.23 69.555% * 81.8587% (0.89 0.75 8.41) = 99.478% kept HD3 LYS+ 20 - HN VAL 94 6.67 +/- 0.57 23.657% * 0.7513% (0.31 0.02 8.41) = 0.311% HB3 LEU 17 - HN VAL 94 8.52 +/- 0.16 4.708% * 1.7675% (0.72 0.02 0.17) = 0.145% QB ALA 11 - HN VAL 94 11.98 +/- 1.51 1.104% * 2.2469% (0.91 0.02 0.02) = 0.043% HG3 ARG+ 22 - HN VAL 94 12.41 +/- 1.07 0.633% * 1.4763% (0.60 0.02 0.02) = 0.016% QG2 THR 39 - HN VAL 94 16.77 +/- 0.57 0.082% * 2.1829% (0.89 0.02 0.02) = 0.003% HG13 ILE 68 - HN VAL 94 19.06 +/- 0.81 0.039% * 1.7675% (0.72 0.02 0.02) = 0.001% HG13 ILE 68 - HN VAL 105 15.85 +/- 0.99 0.121% * 0.4412% (0.18 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN VAL 94 21.11 +/- 1.75 0.023% * 1.4763% (0.60 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN VAL 94 23.48 +/- 1.27 0.011% * 2.4125% (0.98 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN VAL 105 19.94 +/- 1.69 0.033% * 0.3686% (0.15 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 105 23.54 +/- 1.49 0.012% * 0.5450% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN VAL 105 25.96 +/- 1.16 0.006% * 0.5450% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN VAL 105 27.22 +/- 1.84 0.005% * 0.6023% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN VAL 105 24.88 +/- 1.28 0.008% * 0.1876% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN VAL 105 32.85 +/- 1.59 0.002% * 0.3686% (0.15 0.02 0.02) = 0.000% HB3 LEU 17 - HN VAL 105 34.03 +/- 0.71 0.001% * 0.4412% (0.18 0.02 0.02) = 0.000% QB ALA 11 - HN VAL 105 35.66 +/- 1.21 0.001% * 0.5609% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.08 A, kept. Peak 518 (1.86, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.979, support = 4.07, residual support = 69.9: O HB VAL 94 - HN VAL 94 2.55 +/- 0.08 90.644% * 97.6037% (0.98 4.07 69.95) = 99.989% kept O HB2 PRO 104 - HN VAL 105 4.12 +/- 0.60 9.282% * 0.1047% (0.21 0.02 11.96) = 0.011% HB2 PRO 59 - HN VAL 105 9.30 +/- 1.37 0.057% * 0.0211% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN VAL 105 12.11 +/- 1.38 0.011% * 0.0967% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 105 14.01 +/- 1.28 0.004% * 0.0541% (0.11 0.02 0.02) = 0.000% * HB3 LYS+ 72 - HN VAL 94 21.46 +/- 1.10 0.000% * 0.4038% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN VAL 94 23.91 +/- 1.61 0.000% * 0.3871% (0.79 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 94 22.15 +/- 0.88 0.000% * 0.2168% (0.44 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 105 16.93 +/- 1.60 0.001% * 0.0233% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN VAL 105 22.05 +/- 1.12 0.000% * 0.1008% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN VAL 105 21.83 +/- 2.88 0.000% * 0.0541% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN VAL 94 29.32 +/- 3.42 0.000% * 0.2168% (0.44 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 94 24.43 +/- 1.77 0.000% * 0.0847% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 94 24.97 +/- 0.90 0.000% * 0.0933% (0.19 0.02 0.02) = 0.000% HB2 PRO 104 - HN VAL 94 32.90 +/- 0.65 0.000% * 0.4194% (0.86 0.02 0.02) = 0.000% HB VAL 94 - HN VAL 105 29.08 +/- 1.10 0.000% * 0.1196% (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 519 (0.83, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.857, support = 4.41, residual support = 69.9: * QG1 VAL 94 - HN VAL 94 3.72 +/- 0.01 96.035% * 96.6615% (0.86 4.41 69.95) = 99.985% kept QD2 LEU 17 - HN VAL 94 7.22 +/- 0.75 2.241% * 0.3266% (0.64 0.02 0.17) = 0.008% QG1 VAL 13 - HN VAL 94 9.68 +/- 1.42 0.469% * 0.5037% (0.99 0.02 0.02) = 0.003% QD2 LEU 90 - HN VAL 94 9.04 +/- 0.97 0.636% * 0.2656% (0.52 0.02 0.02) = 0.002% QG2 VAL 13 - HN VAL 94 9.63 +/- 1.12 0.426% * 0.3666% (0.72 0.02 0.02) = 0.002% QD1 ILE 29 - HN VAL 94 11.40 +/- 0.51 0.121% * 0.5037% (0.99 0.02 0.02) = 0.001% QD2 LEU 67 - HN VAL 94 13.70 +/- 1.05 0.043% * 0.1404% (0.27 0.02 0.02) = 0.000% QD1 ILE 29 - HN VAL 105 16.93 +/- 1.12 0.012% * 0.1258% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 105 23.58 +/- 3.92 0.003% * 0.1192% (0.23 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 105 17.35 +/- 1.04 0.010% * 0.0350% (0.07 0.02 0.02) = 0.000% QG1 VAL 94 - HN VAL 105 22.73 +/- 0.82 0.002% * 0.1093% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 94 35.87 +/- 3.70 0.000% * 0.4775% (0.93 0.02 0.02) = 0.000% QD2 LEU 17 - HN VAL 105 26.21 +/- 0.72 0.001% * 0.0815% (0.16 0.02 0.02) = 0.000% QG1 VAL 13 - HN VAL 105 33.70 +/- 1.31 0.000% * 0.1258% (0.25 0.02 0.02) = 0.000% QD2 LEU 90 - HN VAL 105 30.72 +/- 1.66 0.000% * 0.0663% (0.13 0.02 0.02) = 0.000% QG2 VAL 13 - HN VAL 105 33.56 +/- 1.04 0.000% * 0.0915% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.21, 8.22, 121.46 ppm): 2 diagonal assignments: * HN VAL 94 - HN VAL 94 (0.93) kept HN VAL 105 - HN VAL 105 (0.24) Peak 521 (4.34, 8.22, 121.46 ppm): 8 chemical-shift based assignments, quality = 0.275, support = 3.01, residual support = 9.03: O HA ALA 93 - HN VAL 94 2.36 +/- 0.02 99.991% * 98.1416% (0.27 3.01 9.03) = 100.000% kept HA ILE 29 - HN VAL 94 11.91 +/- 0.44 0.006% * 0.3617% (0.15 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 17.08 +/- 0.73 0.001% * 0.5846% (0.25 0.02 0.02) = 0.000% HB THR 61 - HN VAL 105 16.31 +/- 1.62 0.001% * 0.1025% (0.04 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 17.52 +/- 2.24 0.001% * 0.1459% (0.06 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 25.39 +/- 0.92 0.000% * 0.4106% (0.17 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 105 22.91 +/- 1.47 0.000% * 0.0903% (0.04 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 105 33.03 +/- 1.14 0.000% * 0.1627% (0.07 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 94 - HN VAL 94 Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.55, 8.22, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.0807, support = 1.45, residual support = 0.973: HA ALA 103 - HN VAL 105 4.60 +/- 0.73 84.536% * 30.4437% (0.11 1.99 1.33) = 72.989% kept HA LEU 17 - HN VAL 94 6.31 +/- 0.14 15.393% * 61.8714% (0.89 0.50 0.17) = 27.010% HA LYS+ 55 - HN VAL 105 17.87 +/- 1.69 0.027% * 0.6764% (0.24 0.02 0.02) = 0.001% HA LYS+ 55 - HN VAL 94 23.09 +/- 1.05 0.007% * 2.7096% (0.98 0.02 0.02) = 0.001% HA LYS+ 78 - HN VAL 94 23.50 +/- 1.10 0.006% * 1.5477% (0.56 0.02 0.02) = 0.000% HA LYS+ 72 - HN VAL 94 22.06 +/- 0.72 0.008% * 0.4218% (0.15 0.02 0.02) = 0.000% HA ALA 103 - HN VAL 94 27.65 +/- 0.45 0.002% * 1.2256% (0.44 0.02 0.02) = 0.000% HA LYS+ 78 - HN VAL 105 24.96 +/- 1.95 0.005% * 0.3864% (0.14 0.02 0.02) = 0.000% HA LYS+ 72 - HN VAL 105 20.39 +/- 1.15 0.016% * 0.1053% (0.04 0.02 0.02) = 0.000% HA LEU 17 - HN VAL 105 33.08 +/- 0.70 0.001% * 0.6121% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.12 A, kept. Not enough quality. Peak unassigned. Peak 523 (2.88, 8.22, 121.46 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA1 GLY 58 - HN VAL 105 12.73 +/- 1.26 42.625% * 9.2117% (0.18 0.02 0.02) = 49.706% HB3 ASN 57 - HN VAL 105 13.80 +/- 2.52 32.658% * 4.8203% (0.09 0.02 0.02) = 19.928% HB2 HIS+ 98 - HN VAL 94 15.24 +/- 0.55 15.513% * 7.9378% (0.15 0.02 0.02) = 15.589% HA1 GLY 58 - HN VAL 94 22.52 +/- 0.84 1.528% * 36.8980% (0.71 0.02 0.02) = 7.136% HE3 LYS+ 81 - HN VAL 94 21.80 +/- 2.34 2.285% * 15.8785% (0.31 0.02 0.02) = 4.593% HB3 ASN 57 - HN VAL 94 25.56 +/- 1.44 0.760% * 19.3080% (0.37 0.02 0.02) = 1.857% HB2 HIS+ 98 - HN VAL 105 18.81 +/- 1.01 4.515% * 1.9817% (0.04 0.02 0.02) = 1.133% HE3 LYS+ 81 - HN VAL 105 34.62 +/- 1.50 0.116% * 3.9641% (0.08 0.02 0.02) = 0.058% Peak unassigned. Peak 524 (1.76, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.463, support = 2.77, residual support = 34.7: HB3 GLU- 18 - HN VAL 94 5.38 +/- 0.39 35.874% * 88.8547% (0.52 3.11 39.00) = 89.077% kept HG2 PRO 31 - HN VAL 94 4.90 +/- 0.21 62.346% * 6.2442% (0.15 0.75 2.74) = 10.879% HB2 LEU 17 - HN VAL 94 9.15 +/- 0.13 1.439% * 1.0483% (0.95 0.02 0.17) = 0.042% HB3 LEU 23 - HN VAL 94 16.42 +/- 0.48 0.043% * 0.7888% (0.72 0.02 0.02) = 0.001% HB3 LEU 23 - HN VAL 105 15.48 +/- 1.80 0.081% * 0.1969% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN VAL 105 14.09 +/- 1.28 0.124% * 0.0754% (0.07 0.02 0.02) = 0.000% HB ILE 48 - HN VAL 94 20.24 +/- 0.56 0.012% * 0.6150% (0.56 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN VAL 94 20.18 +/- 0.92 0.013% * 0.3020% (0.27 0.02 0.02) = 0.000% HB ILE 48 - HN VAL 105 18.40 +/- 1.21 0.024% * 0.1535% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN VAL 105 23.24 +/- 3.84 0.009% * 0.2072% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN VAL 105 18.40 +/- 2.11 0.029% * 0.0475% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN VAL 94 35.03 +/- 2.87 0.001% * 0.8301% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN VAL 94 28.62 +/- 1.20 0.002% * 0.1902% (0.17 0.02 0.02) = 0.000% HB3 GLU- 18 - HN VAL 105 29.92 +/- 0.88 0.001% * 0.1427% (0.13 0.02 0.02) = 0.000% HB2 LEU 17 - HN VAL 105 34.24 +/- 0.70 0.001% * 0.2617% (0.24 0.02 0.02) = 0.000% HG2 PRO 31 - HN VAL 105 28.42 +/- 1.37 0.002% * 0.0418% (0.04 0.02 0.02) = 0.000% Reference assignment not found: HB VAL 94 - HN VAL 94 Distance limit 5.50 A violated in 4 structures by 0.04 A, kept. Peak 525 (8.81, 8.82, 121.40 ppm): 1 diagonal assignment: * HN LYS+ 32 - HN LYS+ 32 (0.89) kept Peak 526 (4.96, 8.82, 121.40 ppm): 5 chemical-shift based assignments, quality = 0.96, support = 1.27, residual support = 18.4: HA ALA 33 - HN LYS+ 32 4.78 +/- 0.04 99.448% * 96.1343% (0.96 1.27 18.38) = 99.994% kept HA MET 97 - HN LYS+ 32 12.29 +/- 0.34 0.349% * 1.0187% (0.64 0.02 0.02) = 0.004% HA HIS+ 98 - HN LYS+ 32 14.62 +/- 0.39 0.123% * 1.4896% (0.94 0.02 0.02) = 0.002% HA ILE 101 - HN LYS+ 32 18.57 +/- 0.68 0.030% * 1.0817% (0.68 0.02 0.02) = 0.000% HA SER 69 - HN LYS+ 32 17.07 +/- 0.74 0.050% * 0.2758% (0.17 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 527 (1.98, 8.82, 121.40 ppm): 10 chemical-shift based assignments, quality = 0.125, support = 0.0143, residual support = 0.0143: HB2 HIS+ 14 - HN LYS+ 32 9.10 +/- 0.73 82.042% * 3.6216% (0.17 0.02 0.02) = 71.566% kept HB VAL 13 - HN LYS+ 32 12.94 +/- 0.74 11.085% * 7.0539% (0.34 0.02 0.02) = 18.834% HG2 PRO 86 - HN LYS+ 32 14.75 +/- 1.73 5.928% * 4.6039% (0.22 0.02 0.02) = 6.573% HB VAL 73 - HN LYS+ 32 23.70 +/- 0.81 0.285% * 17.9378% (0.86 0.02 0.02) = 1.229% HG2 PRO 112 - HN LYS+ 32 24.05 +/- 0.72 0.254% * 9.8721% (0.48 0.02 0.02) = 0.605% HG3 PRO 104 - HN LYS+ 32 27.95 +/- 1.21 0.112% * 19.0894% (0.92 0.02 0.02) = 0.514% HB2 LYS+ 108 - HN LYS+ 32 30.52 +/- 2.48 0.066% * 18.5458% (0.89 0.02 0.02) = 0.296% HB3 GLU- 109 - HN LYS+ 32 29.32 +/- 2.50 0.101% * 9.2712% (0.45 0.02 0.02) = 0.225% HG3 PRO 116 - HN LYS+ 32 31.67 +/- 4.02 0.070% * 6.3826% (0.31 0.02 0.02) = 0.108% HB3 MET 118 - HN LYS+ 32 31.38 +/- 2.82 0.058% * 3.6216% (0.17 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 20 structures by 3.60 A, eliminated. Peak unassigned. Peak 528 (1.58, 8.82, 121.40 ppm): 11 chemical-shift based assignments, quality = 0.76, support = 2.73, residual support = 38.3: * O HB3 LYS+ 32 - HN LYS+ 32 2.88 +/- 0.11 90.157% * 95.1507% (0.76 2.73 38.33) = 99.938% kept HB ILE 19 - HN LYS+ 32 4.75 +/- 0.29 4.736% * 0.8179% (0.89 0.02 1.83) = 0.045% HD3 LYS+ 32 - HN LYS+ 32 4.86 +/- 0.35 4.558% * 0.2536% (0.28 0.02 38.33) = 0.013% HG LEU 17 - HN LYS+ 32 8.91 +/- 0.79 0.128% * 0.7911% (0.86 0.02 0.02) = 0.001% HG12 ILE 29 - HN LYS+ 32 8.38 +/- 0.83 0.190% * 0.4089% (0.45 0.02 0.02) = 0.001% QB ALA 42 - HN LYS+ 32 9.40 +/- 0.71 0.084% * 0.4089% (0.45 0.02 0.02) = 0.000% HG13 ILE 29 - HN LYS+ 32 8.72 +/- 0.35 0.124% * 0.2536% (0.28 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 32 12.24 +/- 0.98 0.018% * 0.3423% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LYS+ 32 19.64 +/- 2.10 0.001% * 0.7303% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LYS+ 32 20.15 +/- 1.92 0.001% * 0.6623% (0.72 0.02 0.02) = 0.000% QG2 THR 24 - HN LYS+ 32 16.13 +/- 0.66 0.003% * 0.1805% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.95, residual support = 38.3: * O HA LYS+ 32 - HN LYS+ 32 2.92 +/- 0.01 99.985% * 94.2345% (0.48 2.95 38.33) = 100.000% kept HA GLU- 50 - HN LYS+ 32 13.48 +/- 0.70 0.011% * 1.2099% (0.92 0.02 0.02) = 0.000% HA ILE 100 - HN LYS+ 32 18.19 +/- 0.67 0.002% * 1.1370% (0.86 0.02 0.02) = 0.000% HA GLN 102 - HN LYS+ 32 22.79 +/- 0.72 0.000% * 1.1370% (0.86 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 32 19.09 +/- 0.83 0.001% * 0.2022% (0.15 0.02 0.02) = 0.000% HA MET 118 - HN LYS+ 32 30.07 +/- 3.20 0.000% * 1.0017% (0.76 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 32 33.88 +/- 5.15 0.000% * 0.9003% (0.68 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 32 25.08 +/- 1.26 0.000% * 0.1774% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.72, support = 1.24, residual support = 1.07: HA LYS+ 20 - HN LYS+ 32 5.26 +/- 0.26 73.571% * 97.8861% (0.72 1.24 1.07) = 99.675% kept HA2 GLY 30 - HN LYS+ 32 6.27 +/- 0.12 26.133% * 0.8915% (0.41 0.02 1.97) = 0.322% HA THR 39 - HN LYS+ 32 13.72 +/- 0.41 0.246% * 0.7397% (0.34 0.02 0.02) = 0.003% HA THR 61 - HN LYS+ 32 17.83 +/- 0.70 0.050% * 0.4828% (0.22 0.02 0.02) = 0.000% Reference assignment not found: HA PRO 31 - HN LYS+ 32 Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 531 (8.99, 8.82, 121.40 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 1.24, residual support = 1.83: HN ILE 19 - HN LYS+ 32 3.00 +/- 0.18 99.926% * 99.3703% (0.56 1.24 1.83) = 100.000% kept HN MET 97 - HN LYS+ 32 10.14 +/- 0.32 0.074% * 0.6297% (0.22 0.02 0.02) = 0.000% 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 = 0.407, support = 2.15, residual support = 29.0: * QE PHE 34 - HN LYS+ 32 2.76 +/- 0.40 68.508% * 91.5834% (0.41 2.16 29.21) = 99.447% kept HZ PHE 34 - HN LYS+ 32 3.81 +/- 0.98 22.772% * 0.8471% (0.41 0.02 29.21) = 0.306% QD PHE 34 - HN LYS+ 32 4.15 +/- 0.39 8.685% * 1.7873% (0.86 0.02 29.21) = 0.246% HN VAL 47 - HN LYS+ 32 10.51 +/- 0.84 0.025% * 1.9020% (0.92 0.02 0.02) = 0.001% HN ILE 48 - HN LYS+ 32 12.86 +/- 0.76 0.007% * 1.0840% (0.52 0.02 0.02) = 0.000% HZ2 TRP 51 - HN LYS+ 32 15.35 +/- 0.60 0.003% * 0.8471% (0.41 0.02 0.02) = 0.000% HN ARG+ 84 - HN LYS+ 32 18.37 +/- 1.14 0.001% * 1.9491% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 535 (0.94, 8.30, 121.53 ppm): 11 chemical-shift based assignments, quality = 0.359, support = 4.19, residual support = 37.4: * QG2 VAL 99 - HN VAL 99 2.52 +/- 0.33 99.377% * 92.0020% (0.36 4.19 37.43) = 99.995% kept HG12 ILE 68 - HN VAL 99 6.77 +/- 0.89 0.456% * 0.6733% (0.55 0.02 0.02) = 0.003% QG2 ILE 29 - HN VAL 99 8.66 +/- 0.77 0.094% * 0.8187% (0.67 0.02 0.02) = 0.001% QG2 VAL 73 - HN VAL 99 10.03 +/- 1.30 0.037% * 0.8502% (0.70 0.02 0.02) = 0.000% QD1 LEU 17 - HN VAL 99 13.55 +/- 0.90 0.006% * 0.9272% (0.76 0.02 0.02) = 0.000% QG1 VAL 105 - HN VAL 99 14.23 +/- 2.00 0.005% * 0.9459% (0.77 0.02 0.02) = 0.000% QG2 VAL 62 - HN VAL 99 13.49 +/- 0.94 0.005% * 0.9272% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN VAL 99 14.55 +/- 1.29 0.005% * 0.8790% (0.72 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN VAL 99 14.59 +/- 3.02 0.006% * 0.5945% (0.49 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 99 14.84 +/- 1.52 0.003% * 0.9048% (0.74 0.02 0.02) = 0.000% QG2 VAL 80 - HN VAL 99 13.39 +/- 1.35 0.006% * 0.4771% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 536 (2.16, 8.30, 121.53 ppm): 15 chemical-shift based assignments, quality = 0.309, support = 4.4, residual support = 37.4: * O HB VAL 99 - HN VAL 99 2.85 +/- 0.33 99.680% * 90.1783% (0.31 4.40 37.43) = 99.997% kept HB VAL 47 - HN VAL 99 9.12 +/- 0.92 0.152% * 0.8755% (0.66 0.02 0.02) = 0.001% HG2 GLN 102 - HN VAL 99 10.36 +/- 1.03 0.051% * 0.7073% (0.53 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 99 10.24 +/- 0.90 0.055% * 0.2434% (0.18 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 99 13.45 +/- 0.70 0.011% * 1.0463% (0.79 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 99 12.28 +/- 0.55 0.019% * 0.5545% (0.42 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 99 15.13 +/- 1.27 0.006% * 1.0016% (0.75 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 99 15.47 +/- 1.37 0.005% * 1.0735% (0.81 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 99 13.22 +/- 0.57 0.013% * 0.3118% (0.23 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 99 18.84 +/- 1.12 0.002% * 1.0836% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 99 17.49 +/- 0.87 0.002% * 0.7073% (0.53 0.02 0.02) = 0.000% HB2 ASP- 82 - HN VAL 99 19.12 +/- 1.19 0.001% * 0.6631% (0.50 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 99 19.21 +/- 0.88 0.001% * 0.4495% (0.34 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 99 22.96 +/- 0.74 0.000% * 0.6141% (0.46 0.02 0.02) = 0.000% HG2 GLN 16 - HN VAL 99 22.93 +/- 0.72 0.000% * 0.4902% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.92, 8.30, 121.53 ppm): 1 chemical-shift based assignment, quality = 0.247, support = 0.02, residual support = 0.335: HA ILE 101 - HN VAL 99 8.11 +/- 0.21 100.000% *100.0000% (0.25 0.02 0.33) = 100.000% kept Reference assignment not found: HA HIS+ 98 - HN VAL 99 Distance limit 5.37 A violated in 20 structures by 2.74 A, eliminated. Peak unassigned. Peak 538 (3.15, 8.30, 121.53 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.64, residual support = 20.1: * HB3 HIS+ 98 - HN VAL 99 3.79 +/- 0.41 99.360% * 98.1311% (0.70 3.64 20.06) = 99.997% kept HD2 ARG+ 53 - HN VAL 99 10.64 +/- 1.00 0.359% * 0.6003% (0.77 0.02 0.02) = 0.002% HE3 LYS+ 108 - HN VAL 99 18.30 +/- 4.71 0.085% * 0.1920% (0.25 0.02 0.02) = 0.000% HD3 ARG+ 84 - HN VAL 99 13.77 +/- 1.46 0.083% * 0.1920% (0.25 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 99 13.22 +/- 0.57 0.070% * 0.1424% (0.18 0.02 0.02) = 0.000% HB3 PHE 34 - HN VAL 99 17.45 +/- 0.89 0.014% * 0.3773% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 72 - HN VAL 99 15.28 +/- 1.14 0.028% * 0.1729% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN VAL 99 27.25 +/- 3.23 0.001% * 0.1920% (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): 4 chemical-shift based assignments, quality = 0.178, support = 4.65, residual support = 20.1: * HB2 HIS+ 98 - HN VAL 99 4.26 +/- 0.40 99.839% * 96.9866% (0.18 4.65 20.06) = 99.998% kept HA1 GLY 58 - HN VAL 99 13.22 +/- 0.57 0.128% * 1.3321% (0.57 0.02 0.02) = 0.002% HB3 ASN 57 - HN VAL 99 17.07 +/- 0.91 0.028% * 0.9115% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN VAL 99 23.46 +/- 1.18 0.004% * 0.7698% (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): 9 chemical-shift based assignments, quality = 0.596, support = 3.36, residual support = 21.4: HB3 ARG+ 22 - HN VAL 99 4.13 +/- 0.82 82.106% * 95.4375% (0.60 3.37 21.39) = 99.831% kept HB ILE 100 - HN VAL 99 6.11 +/- 0.28 11.064% * 0.7654% (0.81 0.02 25.88) = 0.108% HB3 MET 97 - HN VAL 99 6.74 +/- 0.15 6.064% * 0.7208% (0.76 0.02 0.02) = 0.056% HB3 LYS+ 66 - HN VAL 99 10.24 +/- 0.68 0.438% * 0.7740% (0.82 0.02 0.02) = 0.004% HG3 ARG+ 84 - HN VAL 99 13.28 +/- 1.02 0.136% * 0.5968% (0.63 0.02 0.02) = 0.001% HG13 ILE 19 - HN VAL 99 12.25 +/- 0.65 0.167% * 0.1947% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN VAL 99 19.27 +/- 1.64 0.016% * 0.2664% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN VAL 99 20.88 +/- 0.68 0.007% * 0.5670% (0.60 0.02 0.02) = 0.000% HB3 MET 126 - HN VAL 99 26.98 +/- 1.96 0.002% * 0.6774% (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 = 3.2, residual support = 35.0: QD1 LEU 23 - HN VAL 99 3.89 +/- 0.50 96.561% * 98.9115% (0.69 3.20 35.03) = 99.987% kept QD1 ILE 101 - HN VAL 99 7.18 +/- 0.66 3.369% * 0.3628% (0.41 0.02 0.33) = 0.013% QG2 VAL 122 - HN VAL 99 13.84 +/- 1.06 0.070% * 0.7257% (0.81 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 542 (4.98, 8.30, 121.53 ppm): 6 chemical-shift based assignments, quality = 0.127, support = 3.5, residual support = 20.1: O HA HIS+ 98 - HN VAL 99 2.19 +/- 0.02 99.657% * 89.0751% (0.13 3.50 20.06) = 99.990% kept HA MET 97 - HN VAL 99 5.93 +/- 0.12 0.257% * 2.6432% (0.66 0.02 0.02) = 0.008% HA SER 69 - HN VAL 99 8.35 +/- 0.57 0.037% * 3.1857% (0.79 0.02 0.02) = 0.001% HA ILE 68 - HN VAL 99 7.90 +/- 0.34 0.047% * 1.7367% (0.43 0.02 0.02) = 0.001% HA PRO 31 - HN VAL 99 13.16 +/- 0.50 0.002% * 2.0022% (0.50 0.02 0.02) = 0.000% HA ALA 33 - HN VAL 99 17.84 +/- 0.57 0.000% * 1.3571% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 543 (4.76, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.35, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (8.08, 8.09, 121.23 ppm): 1 diagonal assignment: HN LYS+ 110 - HN LYS+ 110 (0.86) kept Peak 546 (1.61, 8.09, 121.23 ppm): 9 chemical-shift based assignments, quality = 0.869, support = 3.92, residual support = 28.5: HG2 LYS+ 110 - HN LYS+ 110 3.94 +/- 0.81 99.176% * 97.7119% (0.87 3.92 28.50) = 99.998% kept HB VAL 122 - HN LYS+ 110 11.71 +/- 2.22 0.439% * 0.2626% (0.46 0.02 0.02) = 0.001% HB ILE 68 - HN LYS+ 110 12.42 +/- 2.09 0.276% * 0.2626% (0.46 0.02 0.02) = 0.001% HG12 ILE 101 - HN LYS+ 110 14.41 +/- 1.75 0.080% * 0.2429% (0.42 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 110 18.51 +/- 2.25 0.018% * 0.2052% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 110 22.10 +/- 1.04 0.005% * 0.3996% (0.70 0.02 0.02) = 0.000% HG LEU 43 - HN LYS+ 110 22.96 +/- 1.32 0.004% * 0.2626% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 110 31.07 +/- 2.11 0.001% * 0.4476% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 110 30.20 +/- 1.51 0.001% * 0.2052% (0.36 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): 18 chemical-shift based assignments, quality = 0.558, support = 2.9, residual support = 10.5: HG3 GLU- 109 - HN LYS+ 110 4.79 +/- 0.63 93.671% * 88.4252% (0.56 2.90 10.47) = 99.941% kept HG3 GLN 102 - HN LYS+ 110 9.05 +/- 1.02 3.066% * 0.7394% (0.68 0.02 0.02) = 0.027% HG2 PRO 112 - HN LYS+ 110 9.47 +/- 0.62 2.031% * 1.0750% (0.98 0.02 0.02) = 0.026% HG2 GLU- 64 - HN LYS+ 110 14.81 +/- 1.10 0.140% * 1.0155% (0.93 0.02 0.02) = 0.002% HB3 PRO 104 - HN LYS+ 110 14.23 +/- 2.41 0.722% * 0.1661% (0.15 0.02 0.02) = 0.001% HG3 GLU- 64 - HN LYS+ 110 15.79 +/- 1.17 0.098% * 0.7103% (0.65 0.02 0.02) = 0.001% HG3 MET 126 - HN LYS+ 110 21.32 +/- 4.08 0.038% * 1.0668% (0.98 0.02 0.02) = 0.000% HG3 MET 97 - HN LYS+ 110 18.60 +/- 1.90 0.039% * 1.0182% (0.93 0.02 0.02) = 0.000% HB VAL 99 - HN LYS+ 110 15.80 +/- 2.17 0.118% * 0.1885% (0.17 0.02 0.02) = 0.000% HG2 MET 126 - HN LYS+ 110 21.48 +/- 4.18 0.029% * 0.6528% (0.60 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 110 18.81 +/- 1.03 0.031% * 0.3922% (0.36 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 110 25.01 +/- 1.18 0.006% * 0.9337% (0.86 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 110 26.07 +/- 1.60 0.004% * 0.5663% (0.52 0.02 0.02) = 0.000% HG3 GLU- 18 - HN LYS+ 110 31.44 +/- 1.92 0.001% * 0.8619% (0.79 0.02 0.02) = 0.000% HG3 GLU- 56 - HN LYS+ 110 26.54 +/- 1.51 0.004% * 0.1885% (0.17 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 110 34.13 +/- 1.63 0.001% * 0.8359% (0.77 0.02 0.02) = 0.000% HG3 GLN 16 - HN LYS+ 110 36.21 +/- 2.22 0.001% * 1.0182% (0.93 0.02 0.02) = 0.000% HG2 GLN 16 - HN LYS+ 110 36.38 +/- 2.13 0.001% * 0.1457% (0.13 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): 11 chemical-shift based assignments, quality = 0.905, support = 2.75, residual support = 10.4: O HA GLU- 109 - HN LYS+ 110 3.22 +/- 0.27 40.704% * 95.3859% (0.91 2.76 10.47) = 99.447% kept HA LYS+ 108 - HN LYS+ 110 3.14 +/- 0.60 59.291% * 0.3643% (0.48 0.02 1.17) = 0.553% HA PRO 59 - HN LYS+ 110 16.53 +/- 2.16 0.003% * 0.1866% (0.25 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 21.69 +/- 1.22 0.000% * 0.5719% (0.75 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 110 20.56 +/- 1.66 0.001% * 0.3643% (0.48 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 110 23.69 +/- 1.12 0.000% * 0.4841% (0.64 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 23.60 +/- 1.36 0.000% * 0.4237% (0.56 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 25.45 +/- 1.22 0.000% * 0.5140% (0.68 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 110 29.08 +/- 1.76 0.000% * 0.5992% (0.79 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 110 37.90 +/- 1.90 0.000% * 0.7417% (0.98 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 110 39.05 +/- 2.25 0.000% * 0.3643% (0.48 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 550 (1.61, 8.08, 121.15 ppm): 9 chemical-shift based assignments, quality = 0.986, support = 3.92, residual support = 28.5: HG2 LYS+ 110 - HN LYS+ 110 3.94 +/- 0.81 99.176% * 97.6361% (0.99 3.92 28.50) = 99.998% kept HB VAL 122 - HN LYS+ 110 11.71 +/- 2.22 0.439% * 0.2817% (0.56 0.02 0.02) = 0.001% HB ILE 68 - HN LYS+ 110 12.42 +/- 2.09 0.276% * 0.2817% (0.56 0.02 0.02) = 0.001% HG12 ILE 101 - HN LYS+ 110 14.41 +/- 1.75 0.080% * 0.2618% (0.52 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 110 18.51 +/- 2.25 0.018% * 0.2231% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 110 22.10 +/- 1.04 0.005% * 0.4156% (0.82 0.02 0.02) = 0.000% HG LEU 43 - HN LYS+ 110 22.96 +/- 1.32 0.004% * 0.2817% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 110 31.07 +/- 2.11 0.001% * 0.4316% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 110 30.20 +/- 1.51 0.001% * 0.1867% (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 = 0.114, support = 0.0171, residual support = 0.0171: HA LYS+ 20 - HN LYS+ 110 23.97 +/- 1.98 88.244% * 43.5910% (0.13 0.02 0.02) = 85.296% kept HA ASN 15 - HN LYS+ 110 33.53 +/- 1.96 11.756% * 56.4090% (0.17 0.02 0.02) = 14.704% Distance limit 5.50 A violated in 20 structures by 18.47 A, eliminated. Peak unassigned. Peak 552 (4.45, 8.30, 121.27 ppm): 8 chemical-shift based assignments, quality = 0.27, support = 4.47, residual support = 25.9: * HA ILE 100 - HN VAL 99 4.85 +/- 0.04 89.836% * 96.6339% (0.27 4.47 25.88) = 99.953% kept HB THR 24 - HN VAL 99 7.51 +/- 1.06 9.101% * 0.3979% (0.25 0.02 0.02) = 0.042% HA GLN 102 - HN VAL 99 11.20 +/- 0.16 0.592% * 0.4320% (0.27 0.02 0.02) = 0.003% HA LYS+ 111 - HN VAL 99 12.68 +/- 1.39 0.360% * 0.3649% (0.23 0.02 0.02) = 0.002% HA GLU- 50 - HN VAL 99 16.75 +/- 0.43 0.053% * 0.8565% (0.54 0.02 0.02) = 0.001% HA MET 118 - HN VAL 99 23.08 +/- 2.35 0.010% * 0.8855% (0.55 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 99 17.28 +/- 0.51 0.044% * 0.1554% (0.10 0.02 0.02) = 0.000% HA MET 126 - HN VAL 99 25.99 +/- 2.18 0.004% * 0.2739% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 553 (8.30, 8.30, 121.27 ppm): 1 diagonal assignment: * HN VAL 99 - HN VAL 99 (0.42) kept Peak 554 (2.02, 8.22, 121.12 ppm): 32 chemical-shift based assignments, quality = 0.166, support = 4.35, residual support = 38.9: HB2 GLU- 18 - HN VAL 94 3.83 +/- 0.18 83.042% * 73.1249% (0.17 4.36 39.00) = 99.759% kept HB3 GLU- 107 - HN VAL 105 6.57 +/- 1.04 5.006% * 2.0053% (1.00 0.02 0.02) = 0.165% HB3 PRO 31 - HN VAL 94 5.61 +/- 0.67 10.950% * 0.3731% (0.19 0.02 2.74) = 0.067% HB3 LYS+ 110 - HN VAL 105 12.25 +/- 2.10 0.169% * 0.9783% (0.49 0.02 0.02) = 0.003% HB3 GLU- 54 - HN VAL 105 12.94 +/- 1.42 0.067% * 1.6787% (0.84 0.02 0.02) = 0.002% HG2 PRO 86 - HN VAL 94 11.98 +/- 2.40 0.214% * 0.2656% (0.13 0.02 0.02) = 0.001% HG2 PRO 116 - HN VAL 105 19.38 +/- 4.10 0.021% * 1.9920% (0.99 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN VAL 94 11.34 +/- 0.34 0.128% * 0.2955% (0.15 0.02 0.02) = 0.001% HG3 PRO 112 - HN VAL 105 16.29 +/- 1.70 0.018% * 1.6787% (0.84 0.02 0.02) = 0.001% HG3 PRO 86 - HN VAL 94 11.66 +/- 2.31 0.224% * 0.1075% (0.05 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 105 13.32 +/- 1.71 0.069% * 0.3142% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 105 16.93 +/- 1.60 0.014% * 1.1945% (0.59 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 105 16.24 +/- 1.59 0.018% * 0.8199% (0.41 0.02 0.02) = 0.000% HB3 GLU- 10 - HN VAL 94 14.57 +/- 1.42 0.039% * 0.3569% (0.18 0.02 0.02) = 0.000% HB3 MET 118 - HN VAL 105 23.86 +/- 3.90 0.003% * 1.5360% (0.76 0.02 0.02) = 0.000% HB3 GLU- 45 - HN VAL 105 22.60 +/- 1.05 0.002% * 1.6093% (0.80 0.02 0.02) = 0.000% HB3 GLU- 45 - HN VAL 94 18.79 +/- 0.63 0.006% * 0.3096% (0.15 0.02 0.02) = 0.000% HB3 PRO 31 - HN VAL 105 26.79 +/- 0.92 0.001% * 1.9396% (0.97 0.02 0.02) = 0.000% HG2 PRO 86 - HN VAL 105 27.53 +/- 2.85 0.001% * 1.3806% (0.69 0.02 0.02) = 0.000% HB2 GLU- 18 - HN VAL 105 29.94 +/- 0.95 0.000% * 1.7434% (0.87 0.02 0.02) = 0.000% HB3 GLU- 54 - HN VAL 94 23.85 +/- 1.10 0.001% * 0.3229% (0.16 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 105 27.85 +/- 3.01 0.001% * 0.5588% (0.28 0.02 0.02) = 0.000% HG3 PRO 112 - HN VAL 94 25.50 +/- 1.08 0.001% * 0.3229% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 94 24.97 +/- 0.90 0.001% * 0.2298% (0.11 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 94 23.58 +/- 0.74 0.002% * 0.1577% (0.08 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN VAL 105 37.01 +/- 0.83 0.000% * 1.5360% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 94 27.45 +/- 2.83 0.001% * 0.1882% (0.09 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 94 32.20 +/- 3.24 0.000% * 0.3858% (0.19 0.02 0.02) = 0.000% HB3 GLU- 10 - HN VAL 105 42.62 +/- 1.38 0.000% * 1.8553% (0.92 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 94 34.56 +/- 3.69 0.000% * 0.3832% (0.19 0.02 0.02) = 0.000% HB3 MET 118 - HN VAL 94 33.57 +/- 2.73 0.000% * 0.2955% (0.15 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 94 25.77 +/- 1.20 0.001% * 0.0604% (0.03 0.02 0.02) = 0.000% Reference assignment not found: HB VAL 105 - HN VAL 105 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.38, 8.22, 121.12 ppm): 28 chemical-shift based assignments, quality = 0.487, support = 3.72, residual support = 12.0: O HA PRO 104 - HN VAL 105 2.74 +/- 0.30 97.733% * 89.8472% (0.49 3.72 11.96) = 99.997% kept HA THR 95 - HN VAL 94 5.38 +/- 0.03 2.042% * 0.1159% (0.12 0.02 25.71) = 0.003% HA ALA 91 - HN VAL 94 8.60 +/- 0.05 0.123% * 0.1907% (0.19 0.02 0.02) = 0.000% HA LYS+ 60 - HN VAL 105 11.47 +/- 1.72 0.026% * 0.8299% (0.84 0.02 0.02) = 0.000% HA SER 88 - HN VAL 94 10.73 +/- 1.11 0.034% * 0.1844% (0.19 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 105 15.11 +/- 1.66 0.006% * 0.6427% (0.65 0.02 0.02) = 0.000% HB THR 61 - HN VAL 105 16.31 +/- 1.62 0.003% * 0.5625% (0.57 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 17.52 +/- 2.24 0.003% * 0.4454% (0.45 0.02 0.02) = 0.000% HA SER 27 - HN VAL 94 14.96 +/- 0.62 0.005% * 0.1808% (0.18 0.02 0.02) = 0.000% HA PRO 112 - HN VAL 105 16.25 +/- 1.80 0.003% * 0.3067% (0.31 0.02 0.02) = 0.000% HA SER 27 - HN VAL 105 21.53 +/- 2.18 0.001% * 0.9398% (0.95 0.02 0.02) = 0.000% HA TRP 51 - HN VAL 105 20.17 +/- 1.04 0.001% * 0.7956% (0.80 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 94 13.07 +/- 1.16 0.013% * 0.0378% (0.04 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 94 17.05 +/- 1.26 0.002% * 0.1764% (0.18 0.02 0.02) = 0.000% HA TRP 51 - HN VAL 94 16.70 +/- 0.66 0.002% * 0.1530% (0.15 0.02 0.02) = 0.000% HA PRO 116 - HN VAL 105 19.59 +/- 3.49 0.001% * 0.2477% (0.25 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 17.08 +/- 0.73 0.002% * 0.0857% (0.09 0.02 0.02) = 0.000% HA THR 95 - HN VAL 105 28.23 +/- 0.84 0.000% * 0.6026% (0.61 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 105 32.31 +/- 1.52 0.000% * 0.9171% (0.92 0.02 0.02) = 0.000% HA SER 88 - HN VAL 105 32.97 +/- 1.13 0.000% * 0.9588% (0.97 0.02 0.02) = 0.000% HA LYS+ 60 - HN VAL 94 25.30 +/- 1.47 0.000% * 0.1596% (0.16 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 94 25.12 +/- 1.77 0.000% * 0.1236% (0.12 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 25.39 +/- 0.92 0.000% * 0.1082% (0.11 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 105 37.53 +/- 0.84 0.000% * 0.9913% (1.00 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 105 28.97 +/- 1.68 0.000% * 0.1966% (0.20 0.02 0.02) = 0.000% HA PRO 112 - HN VAL 94 28.25 +/- 0.95 0.000% * 0.0590% (0.06 0.02 0.02) = 0.000% HA PRO 104 - HN VAL 94 31.40 +/- 0.43 0.000% * 0.0930% (0.09 0.02 0.02) = 0.000% HA PRO 116 - HN VAL 94 32.79 +/- 3.05 0.000% * 0.0477% (0.05 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.0998, support = 0.011, residual support = 0.011: QG2 VAL 87 - HN VAL 94 7.44 +/- 1.41 61.884% * 2.3874% (0.18 0.02 0.02) = 54.847% kept QG2 ILE 100 - HN VAL 105 8.85 +/- 0.90 23.538% * 2.0243% (0.15 0.02 0.02) = 17.689% QG1 VAL 47 - HN VAL 105 12.70 +/- 0.98 3.242% * 11.7662% (0.90 0.02 0.02) = 14.161% QD1 LEU 67 - HN VAL 105 16.59 +/- 0.92 0.615% * 10.9585% (0.84 0.02 0.02) = 2.501% QG1 VAL 80 - HN VAL 94 12.80 +/- 1.35 2.520% * 2.4356% (0.19 0.02 0.02) = 2.279% QG2 VAL 40 - HN VAL 94 12.80 +/- 0.93 2.405% * 2.3874% (0.18 0.02 0.02) = 2.132% QG2 VAL 125 - HN VAL 105 19.95 +/- 3.43 0.474% * 9.0121% (0.69 0.02 0.02) = 1.587% QG2 VAL 40 - HN VAL 105 18.68 +/- 1.11 0.310% * 12.4108% (0.95 0.02 0.02) = 1.428% QG1 VAL 47 - HN VAL 94 14.31 +/- 0.84 1.268% * 2.2634% (0.17 0.02 0.02) = 1.065% HG3 LYS+ 117 - HN VAL 105 23.18 +/- 3.97 0.161% * 10.0265% (0.76 0.02 0.02) = 0.598% QD1 LEU 67 - HN VAL 94 15.55 +/- 0.81 0.746% * 2.1080% (0.16 0.02 0.02) = 0.584% QG2 VAL 80 - HN VAL 94 12.86 +/- 1.18 2.234% * 0.4995% (0.04 0.02 0.02) = 0.414% QG1 VAL 80 - HN VAL 105 23.89 +/- 1.33 0.067% * 12.6615% (0.97 0.02 0.02) = 0.315% QG2 VAL 87 - HN VAL 105 24.90 +/- 1.12 0.049% * 12.4108% (0.95 0.02 0.02) = 0.226% QG2 VAL 80 - HN VAL 105 23.39 +/- 1.38 0.071% * 2.5964% (0.20 0.02 0.02) = 0.068% QG2 VAL 125 - HN VAL 94 24.23 +/- 3.40 0.087% * 1.7336% (0.13 0.02 0.02) = 0.056% QG2 ILE 100 - HN VAL 94 18.09 +/- 0.33 0.325% * 0.3894% (0.03 0.02 0.02) = 0.047% HG3 LYS+ 117 - HN VAL 94 35.48 +/- 3.29 0.006% * 1.9287% (0.15 0.02 0.02) = 0.004% Reference assignment not found: QG2 VAL 105 - HN VAL 105 Distance limit 5.50 A violated in 20 structures by 1.94 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): 30 chemical-shift based assignments, quality = 0.54, support = 1.32, residual support = 6.46: HG2 PRO 104 - HN VAL 105 4.87 +/- 0.48 38.852% * 60.4004% (1.00 2.44 11.96) = 54.040% kept * O HB3 PRO 104 - HN VAL 105 4.52 +/- 0.43 57.479% * 34.7059% (0.49 2.89 11.96) = 45.939% HG2 GLN 102 - HN VAL 105 8.38 +/- 0.77 1.879% * 0.3589% (0.73 0.02 0.02) = 0.016% HG2 GLU- 64 - HN VAL 105 12.45 +/- 1.51 0.212% * 0.4585% (0.93 0.02 0.02) = 0.002% HG3 GLU- 64 - HN VAL 105 13.32 +/- 1.71 0.136% * 0.4824% (0.98 0.02 0.02) = 0.002% HG2 GLN 16 - HN VAL 94 10.38 +/- 0.71 0.449% * 0.0500% (0.10 0.02 0.02) = 0.001% HA1 GLY 58 - HN VAL 105 12.73 +/- 1.26 0.146% * 0.1425% (0.29 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 105 16.93 +/- 1.60 0.025% * 0.4744% (0.96 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 94 9.95 +/- 0.63 0.593% * 0.0167% (0.03 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 105 17.10 +/- 1.37 0.025% * 0.3589% (0.73 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 105 16.24 +/- 1.59 0.033% * 0.2406% (0.49 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 105 16.05 +/- 1.12 0.034% * 0.2216% (0.45 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 94 14.88 +/- 0.55 0.049% * 0.0426% (0.09 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 94 16.47 +/- 1.26 0.028% * 0.0690% (0.14 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 94 16.08 +/- 0.25 0.029% * 0.0543% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 105 25.28 +/- 1.69 0.002% * 0.2798% (0.57 0.02 0.02) = 0.000% HB2 ASP- 82 - HN VAL 105 28.16 +/- 2.03 0.001% * 0.3395% (0.69 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 105 23.63 +/- 1.75 0.003% * 0.0866% (0.18 0.02 0.02) = 0.000% HB2 ASP- 82 - HN VAL 94 22.57 +/- 1.40 0.004% * 0.0653% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 94 22.54 +/- 1.65 0.004% * 0.0538% (0.11 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 94 24.97 +/- 0.90 0.002% * 0.0913% (0.18 0.02 0.02) = 0.000% HG2 GLN 102 - HN VAL 94 24.02 +/- 1.13 0.003% * 0.0690% (0.14 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 94 25.77 +/- 1.20 0.002% * 0.0928% (0.19 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 94 25.96 +/- 1.06 0.002% * 0.0882% (0.18 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 94 23.58 +/- 0.74 0.003% * 0.0463% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 94 22.52 +/- 0.84 0.004% * 0.0274% (0.06 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 105 35.31 +/- 1.40 0.000% * 0.2820% (0.57 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 94 31.62 +/- 0.86 0.001% * 0.0951% (0.19 0.02 0.02) = 0.000% HG2 GLN 16 - HN VAL 105 38.37 +/- 1.21 0.000% * 0.2600% (0.53 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 94 32.21 +/- 0.76 0.000% * 0.0463% (0.09 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 559 (1.37, 8.22, 121.12 ppm): 18 chemical-shift based assignments, quality = 0.177, support = 0.746, residual support = 8.37: HB3 LYS+ 20 - HN VAL 94 5.45 +/- 0.23 69.555% * 45.8687% (0.18 0.75 8.41) = 99.487% kept HD3 LYS+ 20 - HN VAL 94 6.67 +/- 0.57 23.657% * 0.3684% (0.05 0.02 8.41) = 0.272% HB3 LEU 17 - HN VAL 94 8.52 +/- 0.16 4.708% * 1.0126% (0.15 0.02 0.17) = 0.149% QB ALA 11 - HN VAL 94 11.98 +/- 1.51 1.104% * 1.2534% (0.18 0.02 0.02) = 0.043% HG13 ILE 68 - HN VAL 105 15.85 +/- 0.99 0.121% * 4.7315% (0.69 0.02 0.02) = 0.018% HG3 ARG+ 22 - HN VAL 94 12.41 +/- 1.07 0.633% * 0.8572% (0.12 0.02 0.02) = 0.017% HG3 ARG+ 22 - HN VAL 105 19.94 +/- 1.69 0.033% * 4.4560% (0.65 0.02 0.02) = 0.005% QG2 THR 39 - HN VAL 94 16.77 +/- 0.57 0.082% * 1.1494% (0.17 0.02 0.02) = 0.003% QG2 THR 39 - HN VAL 105 23.54 +/- 1.49 0.012% * 5.9750% (0.87 0.02 0.02) = 0.002% HB3 LYS+ 20 - HN VAL 105 25.96 +/- 1.16 0.006% * 6.3586% (0.92 0.02 0.02) = 0.001% HG13 ILE 68 - HN VAL 94 19.06 +/- 0.81 0.039% * 0.9102% (0.13 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN VAL 105 27.22 +/- 1.84 0.005% * 6.7518% (0.98 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN VAL 94 21.11 +/- 1.75 0.023% * 0.8572% (0.12 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN VAL 105 24.88 +/- 1.28 0.008% * 1.9152% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN VAL 94 23.48 +/- 1.27 0.011% * 1.2988% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN VAL 105 32.85 +/- 1.59 0.002% * 4.4560% (0.65 0.02 0.02) = 0.000% HB3 LEU 17 - HN VAL 105 34.03 +/- 0.71 0.001% * 5.2641% (0.76 0.02 0.02) = 0.000% QB ALA 11 - HN VAL 105 35.66 +/- 1.21 0.001% * 6.5159% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.08 A, kept. Peak 560 (4.10, 8.22, 121.12 ppm): Eliminated by volume filter. No tentative assignment possible. 14 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD2 PRO 59 - HN VAL 105 11.63 +/- 1.38 52.043% * 3.0246% (0.18 0.02 0.02) = 32.115% HA LYS+ 63 - HN VAL 105 18.12 +/- 1.88 4.393% * 16.9285% (0.98 0.02 0.02) = 15.171% HA THR 24 - HN VAL 105 17.67 +/- 2.10 5.510% * 12.5409% (0.73 0.02 0.02) = 14.097% HB3 SER 49 - HN VAL 105 18.06 +/- 0.99 4.010% * 13.9648% (0.81 0.02 0.02) = 11.426% HA ARG+ 53 - HN VAL 105 16.69 +/- 1.63 6.290% * 4.8018% (0.28 0.02 0.02) = 6.162% HA ALA 70 - HN VAL 94 16.04 +/- 0.94 7.814% * 3.2928% (0.19 0.02 0.02) = 5.249% HA THR 46 - HN VAL 105 20.79 +/- 0.99 1.657% * 15.4887% (0.90 0.02 0.02) = 5.235% HA THR 46 - HN VAL 94 17.03 +/- 0.54 5.567% * 2.9795% (0.17 0.02 0.02) = 3.384% HA THR 24 - HN VAL 94 16.81 +/- 0.69 5.796% * 2.4124% (0.14 0.02 0.02) = 2.853% HA ALA 70 - HN VAL 105 23.65 +/- 0.84 0.773% * 17.1176% (0.99 0.02 0.02) = 2.699% HA ARG+ 53 - HN VAL 94 18.37 +/- 0.92 3.524% * 0.9237% (0.05 0.02 0.02) = 0.664% HB3 SER 49 - HN VAL 94 22.73 +/- 0.38 0.977% * 2.6863% (0.16 0.02 0.02) = 0.535% HA LYS+ 63 - HN VAL 94 26.51 +/- 1.20 0.393% * 3.2564% (0.19 0.02 0.02) = 0.261% HD2 PRO 59 - HN VAL 94 22.28 +/- 1.52 1.254% * 0.5818% (0.03 0.02 0.02) = 0.149% Reference assignment not found: HA VAL 105 - HN VAL 105 Peak unassigned. Peak 561 (4.20, 8.06, 121.15 ppm): 8 chemical-shift based assignments, quality = 0.185, support = 2.76, residual support = 10.5: O HA GLU- 109 - HN LYS+ 110 3.22 +/- 0.27 99.867% * 93.6920% (0.18 2.76 10.47) = 99.999% kept HA VAL 73 - HN LYS+ 110 10.32 +/- 1.17 0.130% * 0.4960% (0.13 0.02 0.02) = 0.001% HA ASP- 82 - HN LYS+ 110 23.69 +/- 1.12 0.001% * 1.9716% (0.54 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 23.60 +/- 1.36 0.001% * 1.4100% (0.38 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 21.69 +/- 1.22 0.001% * 0.3937% (0.11 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 25.45 +/- 1.22 0.000% * 0.3069% (0.08 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 110 29.08 +/- 1.76 0.000% * 0.4429% (0.12 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 110 37.90 +/- 1.90 0.000% * 1.2869% (0.35 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 562 (1.95, 8.06, 121.15 ppm): 14 chemical-shift based assignments, quality = 0.372, support = 2.76, residual support = 10.5: HB3 GLU- 109 - HN LYS+ 110 3.75 +/- 0.23 98.349% * 92.6214% (0.37 2.76 10.47) = 99.993% kept HB VAL 73 - HN LYS+ 110 8.82 +/- 0.84 0.760% * 0.2715% (0.15 0.02 0.02) = 0.002% HG2 PRO 112 - HN LYS+ 110 9.47 +/- 0.62 0.431% * 0.3785% (0.21 0.02 0.02) = 0.002% HB2 GLU- 75 - HN LYS+ 110 11.14 +/- 0.88 0.173% * 0.9238% (0.51 0.02 0.02) = 0.002% HG3 PRO 116 - HN LYS+ 110 15.82 +/- 3.14 0.065% * 0.8157% (0.45 0.02 0.02) = 0.001% HG3 PRO 104 - HN LYS+ 110 15.04 +/- 2.71 0.176% * 0.2174% (0.12 0.02 0.02) = 0.000% HB2 PRO 116 - HN LYS+ 110 16.82 +/- 3.04 0.032% * 0.6708% (0.37 0.02 0.02) = 0.000% HB2 LEU 23 - HN LYS+ 110 19.05 +/- 2.43 0.008% * 0.1933% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LYS+ 110 24.60 +/- 1.53 0.001% * 0.9765% (0.54 0.02 0.02) = 0.000% HB ILE 29 - HN LYS+ 110 23.01 +/- 2.01 0.002% * 0.3331% (0.18 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 110 27.84 +/- 2.17 0.001% * 0.9744% (0.54 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 110 25.77 +/- 1.94 0.001% * 0.1710% (0.09 0.02 0.02) = 0.000% HB VAL 13 - HN LYS+ 110 39.77 +/- 2.03 0.000% * 0.7819% (0.43 0.02 0.02) = 0.000% HB2 GLU- 10 - HN LYS+ 110 40.09 +/- 2.64 0.000% * 0.6708% (0.37 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.06, 8.06, 121.15 ppm): 1 diagonal assignment: HN LYS+ 110 - HN LYS+ 110 (0.13) kept Peak 564 (0.82, 8.06, 121.15 ppm): 9 chemical-shift based assignments, quality = 0.0533, support = 0.0112, residual support = 0.0112: QD1 ILE 100 - HN LYS+ 110 8.99 +/- 2.13 82.871% * 2.7828% (0.09 0.02 0.02) = 56.234% kept QD2 LEU 67 - HN LYS+ 110 13.54 +/- 1.20 9.227% * 10.2793% (0.35 0.02 0.02) = 23.129% HG2 LYS+ 117 - HN LYS+ 110 18.80 +/- 3.57 5.975% * 9.6378% (0.33 0.02 0.02) = 14.041% QD1 ILE 29 - HN LYS+ 110 19.36 +/- 1.61 0.967% * 13.2724% (0.45 0.02 0.02) = 3.130% QG1 VAL 94 - HN LYS+ 110 21.80 +/- 1.74 0.469% * 15.7494% (0.54 0.02 0.02) = 1.802% QD2 LEU 17 - HN LYS+ 110 24.35 +/- 1.49 0.270% * 15.3350% (0.52 0.02 0.02) = 1.011% QD2 LEU 90 - HN LYS+ 110 28.06 +/- 2.25 0.127% * 14.2506% (0.49 0.02 0.02) = 0.440% QG1 VAL 13 - HN LYS+ 110 32.67 +/- 1.95 0.047% * 13.2724% (0.45 0.02 0.02) = 0.151% QG2 VAL 13 - HN LYS+ 110 32.93 +/- 1.81 0.046% * 5.4202% (0.18 0.02 0.02) = 0.061% Distance limit 5.50 A violated in 19 structures by 3.51 A, eliminated. Peak unassigned. Peak 565 (4.00, 8.06, 121.15 ppm): 4 chemical-shift based assignments, quality = 0.335, support = 0.0131, residual support = 0.0131: HB THR 95 - HN LYS+ 110 25.24 +/- 1.93 60.179% * 32.3733% (0.51 0.02 0.02) = 65.467% kept HA THR 38 - HN LYS+ 110 28.97 +/- 1.16 26.835% * 27.4034% (0.43 0.02 0.02) = 24.711% HA1 GLY 92 - HN LYS+ 110 34.54 +/- 2.13 9.070% * 26.1539% (0.41 0.02 0.02) = 7.971% HA VAL 13 - HN LYS+ 110 39.76 +/- 2.08 3.916% * 14.0694% (0.22 0.02 0.02) = 1.852% Distance limit 5.50 A violated in 20 structures by 19.74 A, eliminated. Peak unassigned. Peak 566 (1.70, 7.96, 121.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 568 (4.75, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (0.90, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (7.31, 7.32, 121.07 ppm): 1 diagonal assignment: * HN ARG+ 84 - HN ARG+ 84 (0.94) kept Peak 571 (7.66, 7.32, 121.07 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 3.09, residual support = 12.2: * T HN TYR 83 - HN ARG+ 84 4.05 +/- 0.33 99.746% * 99.7440% (0.94 3.09 12.22) = 99.999% kept HD21 ASN 89 - HN ARG+ 84 13.73 +/- 3.39 0.254% * 0.2560% (0.37 0.02 0.02) = 0.001% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 572 (1.77, 7.32, 121.07 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 LEU 17 - HN ARG+ 84 16.07 +/- 1.27 28.782% * 14.7919% (0.65 0.02 0.02) = 36.028% HB3 GLU- 18 - HN ARG+ 84 17.73 +/- 1.15 15.539% * 20.5066% (0.90 0.02 0.02) = 26.966% HB2 LYS+ 117 - HN ARG+ 84 20.09 +/- 3.23 11.194% * 8.5817% (0.37 0.02 0.02) = 8.129% HG2 PRO 31 - HN ARG+ 84 19.84 +/- 1.14 7.844% * 10.2514% (0.45 0.02 0.02) = 6.804% HG3 LYS+ 63 - HN ARG+ 84 20.65 +/- 1.52 6.885% * 11.1299% (0.49 0.02 0.02) = 6.485% HB3 LEU 23 - HN ARG+ 84 20.18 +/- 0.99 7.297% * 7.7997% (0.34 0.02 0.02) = 4.816% HG3 ARG+ 53 - HN ARG+ 84 23.23 +/- 0.88 3.053% * 14.7919% (0.65 0.02 0.02) = 3.821% HB ILE 48 - HN ARG+ 84 19.72 +/- 1.28 8.743% * 5.0907% (0.22 0.02 0.02) = 3.767% HB3 LYS+ 63 - HN ARG+ 84 20.56 +/- 1.09 6.641% * 3.5281% (0.15 0.02 0.02) = 1.983% HB3 LYS+ 108 - HN ARG+ 84 22.62 +/- 1.96 4.022% * 3.5281% (0.15 0.02 0.02) = 1.201% Reference assignment not found: HB2 ARG+ 84 - HN ARG+ 84 Peak unassigned. Peak 573 (4.27, 7.32, 121.07 ppm): 21 chemical-shift based assignments, quality = 0.979, support = 4.09, residual support = 21.1: * O HA ARG+ 84 - HN ARG+ 84 2.80 +/- 0.06 97.480% * 93.8788% (0.98 4.09 21.13) = 99.988% kept HA SER 85 - HN ARG+ 84 5.29 +/- 0.19 2.263% * 0.4589% (0.98 0.02 3.18) = 0.011% HA GLU- 75 - HN ARG+ 84 9.88 +/- 0.83 0.061% * 0.4061% (0.87 0.02 0.02) = 0.000% HA ASN 76 - HN ARG+ 84 9.93 +/- 1.03 0.060% * 0.2463% (0.53 0.02 0.02) = 0.000% HA VAL 122 - HN ARG+ 84 11.78 +/- 1.71 0.029% * 0.3911% (0.83 0.02 0.02) = 0.000% HB3 CYS 121 - HN ARG+ 84 11.41 +/- 1.20 0.028% * 0.2651% (0.57 0.02 0.02) = 0.000% HA CYS 121 - HN ARG+ 84 10.92 +/- 1.25 0.038% * 0.1925% (0.41 0.02 0.02) = 0.000% HA VAL 65 - HN ARG+ 84 14.53 +/- 1.29 0.006% * 0.4672% (1.00 0.02 0.02) = 0.000% HA ASN 119 - HN ARG+ 84 14.44 +/- 2.57 0.011% * 0.2651% (0.57 0.02 0.02) = 0.000% HA VAL 94 - HN ARG+ 84 15.85 +/- 1.18 0.003% * 0.4519% (0.96 0.02 0.02) = 0.000% HA ASP- 36 - HN ARG+ 84 13.42 +/- 1.60 0.014% * 0.1042% (0.22 0.02 0.02) = 0.000% HA LEU 90 - HN ARG+ 84 15.99 +/- 1.36 0.003% * 0.3578% (0.76 0.02 0.02) = 0.000% HA GLU- 64 - HN ARG+ 84 16.60 +/- 1.19 0.003% * 0.4199% (0.90 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 84 21.38 +/- 1.49 0.001% * 0.4589% (0.98 0.02 0.02) = 0.000% HA PRO 52 - HN ARG+ 84 25.92 +/- 0.99 0.000% * 0.4589% (0.98 0.02 0.02) = 0.000% HA ALA 11 - HN ARG+ 84 23.45 +/- 1.99 0.000% * 0.2099% (0.45 0.02 0.02) = 0.000% HA GLU- 107 - HN ARG+ 84 25.83 +/- 1.67 0.000% * 0.2651% (0.57 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 84 23.33 +/- 1.55 0.000% * 0.1168% (0.25 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 84 26.73 +/- 1.33 0.000% * 0.2099% (0.45 0.02 0.02) = 0.000% HA GLU- 56 - HN ARG+ 84 28.46 +/- 1.39 0.000% * 0.2840% (0.61 0.02 0.02) = 0.000% HB3 SER 49 - HN ARG+ 84 24.06 +/- 1.19 0.000% * 0.0914% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.87, 7.32, 121.07 ppm): 9 chemical-shift based assignments, quality = 0.395, support = 0.013, residual support = 0.013: HB3 LYS+ 72 - HN ARG+ 84 8.55 +/- 0.92 60.466% * 14.0217% (0.61 0.02 0.02) = 65.244% kept HG3 LYS+ 120 - HN ARG+ 84 13.59 +/- 4.47 21.197% * 15.8798% (0.69 0.02 0.02) = 25.903% HG2 PRO 112 - HN ARG+ 84 11.79 +/- 0.81 9.468% * 4.7087% (0.20 0.02 0.02) = 3.431% HB2 LYS+ 66 - HN ARG+ 84 12.98 +/- 0.83 5.727% * 5.7645% (0.25 0.02 0.02) = 2.540% HB VAL 94 - HN ARG+ 84 17.47 +/- 1.07 1.004% * 20.0531% (0.87 0.02 0.02) = 1.549% HB3 LYS+ 60 - HN ARG+ 84 19.13 +/- 1.31 0.615% * 13.0883% (0.57 0.02 0.02) = 0.619% HG2 GLU- 18 - HN ARG+ 84 18.13 +/- 1.20 0.839% * 5.7645% (0.25 0.02 0.02) = 0.372% HB3 GLN 16 - HN ARG+ 84 19.02 +/- 1.27 0.630% * 5.7645% (0.25 0.02 0.02) = 0.279% HB2 PRO 104 - HN ARG+ 84 28.77 +/- 2.36 0.054% * 14.9550% (0.65 0.02 0.02) = 0.062% Reference assignment not found: HB3 ARG+ 84 - HN ARG+ 84 Distance limit 5.50 A violated in 20 structures by 3.05 A, eliminated. Peak unassigned. Peak 575 (1.66, 7.32, 121.07 ppm): 10 chemical-shift based assignments, quality = 0.606, support = 2.39, residual support = 21.1: * HG3 ARG+ 84 - HN ARG+ 84 2.31 +/- 0.39 99.896% * 93.1705% (0.61 2.39 21.13) = 99.999% kept HB3 LYS+ 81 - HN ARG+ 84 9.41 +/- 0.65 0.047% * 0.7279% (0.57 0.02 0.02) = 0.000% HB3 MET 97 - HN ARG+ 84 10.68 +/- 0.70 0.024% * 1.0296% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ARG+ 84 11.77 +/- 0.79 0.013% * 1.1869% (0.92 0.02 0.02) = 0.000% HB ILE 100 - HN ARG+ 84 15.49 +/- 0.76 0.002% * 1.1531% (0.90 0.02 0.02) = 0.000% HG13 ILE 19 - HN ARG+ 84 11.99 +/- 1.39 0.013% * 0.1984% (0.15 0.02 0.02) = 0.000% HB3 MET 126 - HN ARG+ 84 19.15 +/- 5.30 0.003% * 0.9337% (0.73 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN ARG+ 84 15.88 +/- 1.14 0.002% * 1.1153% (0.87 0.02 0.02) = 0.000% HG LEU 23 - HN ARG+ 84 19.32 +/- 0.87 0.001% * 0.1984% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ARG+ 84 31.60 +/- 1.52 0.000% * 0.2863% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 576 (4.65, 7.32, 121.07 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 3.01, residual support = 12.2: * O HA TYR 83 - HN ARG+ 84 2.41 +/- 0.36 99.961% * 98.0097% (0.34 3.01 12.22) = 100.000% kept HA LYS+ 120 - HN ARG+ 84 12.54 +/- 3.25 0.025% * 1.6559% (0.87 0.02 0.02) = 0.000% HA ASN 89 - HN ARG+ 84 12.80 +/- 1.86 0.014% * 0.3343% (0.17 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): 4 chemical-shift based assignments, quality = 0.153, support = 0.983, residual support = 5.65: HB3 SER 69 - HN ARG+ 84 5.14 +/- 0.35 91.701% * 82.1989% (0.15 0.99 5.67) = 99.595% kept * HA LYS+ 81 - HN ARG+ 84 8.04 +/- 0.75 8.268% * 3.6822% (0.34 0.02 0.02) = 0.402% HD2 PRO 52 - HN ARG+ 84 24.05 +/- 1.08 0.010% * 9.6810% (0.90 0.02 0.02) = 0.001% HB2 TRP 51 - HN ARG+ 84 21.17 +/- 0.98 0.021% * 4.4378% (0.41 0.02 0.02) = 0.001% Reference assignment eliminated. 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 579 (4.75, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 580 (2.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 581 (4.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (8.62, 8.63, 120.72 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (0.92) kept Peak 583 (4.27, 8.63, 120.72 ppm): 21 chemical-shift based assignments, quality = 0.996, support = 1.86, residual support = 3.17: * O HA ARG+ 84 - HN SER 85 2.31 +/- 0.12 78.983% * 87.8583% (1.00 1.87 3.18) = 99.716% kept O HA SER 85 - HN SER 85 2.89 +/- 0.02 20.997% * 0.9395% (1.00 0.02 3.69) = 0.283% HA LEU 90 - HN SER 85 12.69 +/- 1.23 0.003% * 0.8150% (0.87 0.02 0.02) = 0.000% HA VAL 94 - HN SER 85 13.56 +/- 1.11 0.002% * 0.9375% (1.00 0.02 0.02) = 0.000% HA ASP- 36 - HN SER 85 11.99 +/- 1.28 0.005% * 0.2900% (0.31 0.02 0.02) = 0.000% HA GLU- 75 - HN SER 85 13.76 +/- 0.75 0.002% * 0.7180% (0.76 0.02 0.02) = 0.000% HA VAL 122 - HN SER 85 15.50 +/- 1.95 0.001% * 0.8673% (0.92 0.02 0.02) = 0.000% HB3 CYS 121 - HN SER 85 15.24 +/- 1.45 0.001% * 0.6454% (0.69 0.02 0.02) = 0.000% HA CYS 121 - HN SER 85 14.74 +/- 1.46 0.002% * 0.4943% (0.53 0.02 0.02) = 0.000% HA ASN 76 - HN SER 85 14.23 +/- 0.93 0.002% * 0.3863% (0.41 0.02 0.02) = 0.000% HA VAL 65 - HN SER 85 17.55 +/- 1.12 0.000% * 0.9312% (0.99 0.02 0.02) = 0.000% HA ASN 119 - HN SER 85 18.53 +/- 2.67 0.000% * 0.4212% (0.45 0.02 0.02) = 0.000% HA GLU- 64 - HN SER 85 20.16 +/- 0.98 0.000% * 0.7523% (0.80 0.02 0.02) = 0.000% HD3 PRO 59 - HN SER 85 23.51 +/- 1.35 0.000% * 0.9395% (1.00 0.02 0.02) = 0.000% HA ALA 11 - HN SER 85 20.52 +/- 1.82 0.000% * 0.3205% (0.34 0.02 0.02) = 0.000% HA PRO 52 - HN SER 85 26.92 +/- 0.78 0.000% * 0.9395% (1.00 0.02 0.02) = 0.000% HA GLU- 107 - HN SER 85 28.81 +/- 1.84 0.000% * 0.4212% (0.45 0.02 0.02) = 0.000% HA THR 106 - HN SER 85 29.84 +/- 1.33 0.000% * 0.5319% (0.57 0.02 0.02) = 0.000% HA GLU- 56 - HN SER 85 29.93 +/- 1.49 0.000% * 0.4573% (0.49 0.02 0.02) = 0.000% HA PRO 59 - HN SER 85 25.79 +/- 1.40 0.000% * 0.1645% (0.17 0.02 0.02) = 0.000% HB3 SER 49 - HN SER 85 25.91 +/- 0.92 0.000% * 0.1691% (0.18 0.02 0.02) = 0.000% Distance limit 5.20 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 = 1.4, residual support = 3.69: * O HB2 SER 85 - HN SER 85 3.28 +/- 0.48 98.707% * 92.0510% (0.76 1.40 3.69) = 99.981% kept HB3 SER 88 - HN SER 85 8.35 +/- 1.80 1.260% * 1.3807% (0.80 0.02 0.02) = 0.019% HB3 SER 77 - HN SER 85 15.76 +/- 1.40 0.016% * 1.2521% (0.73 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 85 17.70 +/- 1.44 0.006% * 0.4794% (0.28 0.02 0.02) = 0.000% HA LYS+ 117 - HN SER 85 23.88 +/- 3.93 0.001% * 1.4403% (0.83 0.02 0.02) = 0.000% HA GLU- 45 - HN SER 85 20.59 +/- 1.03 0.002% * 0.7731% (0.45 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 85 22.36 +/- 2.43 0.001% * 1.2521% (0.73 0.02 0.02) = 0.000% HD3 PRO 35 - HN SER 85 17.81 +/- 0.91 0.005% * 0.2661% (0.15 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 85 24.85 +/- 1.30 0.001% * 0.8393% (0.49 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 85 24.91 +/- 2.96 0.001% * 0.2661% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.84, 8.63, 120.72 ppm): 3 chemical-shift based assignments, quality = 0.469, support = 0.0166, residual support = 0.0166: HA THR 96 - HN SER 85 12.31 +/- 0.91 77.573% * 44.0274% (0.57 0.02 0.02) = 82.952% kept HB THR 39 - HN SER 85 15.73 +/- 1.22 20.534% * 31.9704% (0.41 0.02 0.02) = 15.945% HA ASP- 115 - HN SER 85 24.02 +/- 2.47 1.893% * 24.0022% (0.31 0.02 0.02) = 1.103% Distance limit 5.50 A violated in 20 structures by 6.81 A, eliminated. Peak unassigned. Peak 586 (4.04, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 1.4, residual support = 3.69: * O HB3 SER 85 - HN SER 85 2.65 +/- 0.46 99.981% * 96.9947% (1.00 1.40 3.69) = 100.000% kept HB THR 38 - HN SER 85 13.69 +/- 0.84 0.009% * 0.9538% (0.69 0.02 0.02) = 0.000% HA VAL 125 - HN SER 85 18.62 +/- 5.53 0.009% * 0.7305% (0.53 0.02 0.02) = 0.000% HB2 SER 49 - HN SER 85 26.23 +/- 0.96 0.000% * 0.6225% (0.45 0.02 0.02) = 0.000% HA VAL 13 - HN SER 85 22.78 +/- 1.42 0.000% * 0.2748% (0.20 0.02 0.02) = 0.000% HB3 SER 49 - HN SER 85 25.91 +/- 0.92 0.000% * 0.4237% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.765, support = 0.0154, residual support = 0.0154: HB2 LEU 17 - HN SER 85 13.59 +/- 1.16 62.475% * 24.4712% (1.00 0.02 0.02) = 76.767% kept HB3 GLU- 18 - HN SER 85 16.00 +/- 0.95 23.238% * 8.3659% (0.34 0.02 0.02) = 9.762% HB3 LEU 23 - HN SER 85 20.94 +/- 0.94 5.121% * 21.9954% (0.90 0.02 0.02) = 5.656% HB ILE 48 - HN SER 85 21.67 +/- 1.11 4.280% * 18.7432% (0.76 0.02 0.02) = 4.028% HB2 LYS+ 117 - HN SER 85 24.16 +/- 3.26 3.019% * 22.6401% (0.92 0.02 0.02) = 3.432% HG3 ARG+ 53 - HN SER 85 24.63 +/- 0.71 1.867% * 3.7842% (0.15 0.02 0.02) = 0.355% Reference assignment not found: HB2 ARG+ 84 - HN SER 85 Distance limit 5.50 A violated in 20 structures by 8.09 A, eliminated. Peak unassigned. Peak 588 (1.89, 8.63, 120.72 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 LYS+ 120 - HN SER 85 17.63 +/- 4.42 21.394% * 13.2974% (0.80 0.02 0.02) = 22.701% HB3 CYS 123 - HN SER 85 17.57 +/- 3.97 18.393% * 14.4049% (0.87 0.02 0.02) = 21.142% HG2 GLU- 18 - HN SER 85 15.92 +/- 1.16 15.660% * 16.4594% (0.99 0.02 0.02) = 20.568% HB3 GLN 16 - HN SER 85 16.23 +/- 1.24 14.335% * 16.4594% (0.99 0.02 0.02) = 18.828% HB2 PRO 112 - HN SER 85 17.04 +/- 1.24 9.592% * 11.1285% (0.67 0.02 0.02) = 8.518% HG2 PRO 112 - HN SER 85 15.51 +/- 1.01 16.538% * 4.1293% (0.25 0.02 0.02) = 5.449% HB3 ARG+ 53 - HN SER 85 23.15 +/- 0.95 1.565% * 12.0587% (0.73 0.02 0.02) = 1.506% HB3 GLN 102 - HN SER 85 23.09 +/- 1.51 1.586% * 7.4452% (0.45 0.02 0.02) = 0.942% HD3 LYS+ 63 - HN SER 85 25.33 +/- 1.79 0.937% * 4.6172% (0.28 0.02 0.02) = 0.345% Reference assignment not found: HB3 ARG+ 84 - HN SER 85 Peak unassigned. Peak 589 (4.70, 8.63, 120.72 ppm): 8 chemical-shift based assignments, quality = 0.112, support = 0.0146, residual support = 0.0146: HA TYR 83 - HN SER 85 6.08 +/- 0.29 86.676% * 2.9878% (0.15 0.02 0.02) = 72.796% kept HA ASN 89 - HN SER 85 9.31 +/- 1.68 11.427% * 5.9767% (0.31 0.02 0.02) = 19.198% HA THR 39 - HN SER 85 13.49 +/- 1.11 0.863% * 14.7986% (0.76 0.02 0.02) = 3.591% HA VAL 99 - HN SER 85 15.01 +/- 0.81 0.436% * 18.9807% (0.98 0.02 0.02) = 2.324% HA GLN 16 - HN SER 85 16.86 +/- 1.41 0.205% * 19.3211% (1.00 0.02 0.02) = 1.115% HA LYS+ 20 - HN SER 85 15.65 +/- 0.76 0.313% * 7.2676% (0.37 0.02 0.02) = 0.640% HA2 GLY 30 - HN SER 85 21.48 +/- 0.77 0.046% * 13.3013% (0.69 0.02 0.02) = 0.172% HA THR 61 - HN SER 85 22.75 +/- 0.96 0.033% * 17.3663% (0.90 0.02 0.02) = 0.163% Distance limit 5.50 A violated in 20 structures by 0.58 A, eliminated. Peak unassigned. Peak 590 (1.58, 7.98, 120.59 ppm): 10 chemical-shift based assignments, quality = 0.248, support = 4.65, residual support = 20.9: QB ALA 42 - HN LEU 43 2.73 +/- 0.14 99.555% * 92.8074% (0.25 4.65 20.87) = 99.995% kept HB ILE 19 - HN LEU 43 7.25 +/- 0.48 0.308% * 1.1005% (0.68 0.02 0.02) = 0.004% HB3 LYS+ 32 - HN LEU 43 9.88 +/- 0.68 0.050% * 1.5156% (0.94 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN LEU 43 10.81 +/- 1.01 0.032% * 0.7799% (0.48 0.02 0.02) = 0.000% HG LEU 17 - HN LEU 43 11.58 +/- 0.70 0.020% * 1.0365% (0.64 0.02 0.02) = 0.000% HG12 ILE 29 - HN LEU 43 11.63 +/- 1.22 0.020% * 0.3995% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LEU 43 14.35 +/- 2.22 0.009% * 0.9071% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LEU 43 14.55 +/- 1.22 0.005% * 0.7799% (0.48 0.02 0.02) = 0.000% HB3 LEU 90 - HN LEU 43 17.10 +/- 1.11 0.002% * 0.3171% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LEU 43 23.85 +/- 2.07 0.000% * 0.3567% (0.22 0.02 0.02) = 0.000% Distance limit 5.05 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 = 6.51, residual support = 166.9: * QD1 LEU 43 - HN LEU 43 4.09 +/- 0.55 100.000% *100.0000% (0.61 6.51 166.92) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 592 (2.09, 7.97, 120.59 ppm): 17 chemical-shift based assignments, quality = 0.5, support = 6.89, residual support = 166.9: * O HB3 LEU 43 - HN LEU 43 3.33 +/- 0.14 98.810% * 95.3203% (0.50 6.89 166.92) = 99.997% kept HB VAL 65 - HN LEU 43 8.68 +/- 1.27 0.459% * 0.4625% (0.83 0.02 0.02) = 0.002% HB VAL 62 - HN LEU 43 8.26 +/- 1.03 0.573% * 0.1088% (0.20 0.02 0.02) = 0.001% HB3 PRO 35 - HN LEU 43 11.45 +/- 0.89 0.069% * 0.1408% (0.25 0.02 0.02) = 0.000% HG3 GLU- 64 - HN LEU 43 13.49 +/- 0.84 0.025% * 0.3525% (0.64 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LEU 43 15.59 +/- 1.01 0.011% * 0.4888% (0.88 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LEU 43 14.17 +/- 0.91 0.018% * 0.1653% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 43 18.11 +/- 1.04 0.004% * 0.3988% (0.72 0.02 0.02) = 0.000% HA1 GLY 58 - HN LEU 43 14.99 +/- 1.07 0.014% * 0.0950% (0.17 0.02 0.02) = 0.000% HB VAL 87 - HN LEU 43 17.70 +/- 1.35 0.005% * 0.1668% (0.30 0.02 0.02) = 0.000% HB2 MET 118 - HN LEU 43 22.57 +/- 3.35 0.002% * 0.4889% (0.88 0.02 0.02) = 0.000% HB ILE 101 - HN LEU 43 18.11 +/- 0.88 0.004% * 0.1509% (0.27 0.02 0.02) = 0.000% HB VAL 125 - HN LEU 43 25.00 +/- 4.69 0.001% * 0.4718% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LEU 43 20.37 +/- 1.62 0.002% * 0.2380% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LEU 43 23.32 +/- 2.25 0.001% * 0.4513% (0.81 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LEU 43 24.04 +/- 2.27 0.001% * 0.4241% (0.77 0.02 0.02) = 0.000% HB VAL 105 - HN LEU 43 25.34 +/- 1.40 0.001% * 0.0754% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.43, 7.97, 120.59 ppm): 14 chemical-shift based assignments, quality = 0.79, support = 1.5, residual support = 3.67: QG2 THR 38 - HN LEU 43 3.70 +/- 0.26 87.709% * 90.3112% (0.79 1.50 3.68) = 99.862% kept HD3 LYS+ 44 - HN LEU 43 5.88 +/- 1.03 10.694% * 0.9750% (0.64 0.02 12.37) = 0.131% HG13 ILE 48 - HN LEU 43 8.36 +/- 0.99 0.849% * 0.2989% (0.20 0.02 0.02) = 0.003% QB ALA 37 - HN LEU 43 9.26 +/- 0.36 0.371% * 0.4144% (0.27 0.02 0.02) = 0.002% HG LEU 67 - HN LEU 43 10.52 +/- 1.34 0.261% * 0.2351% (0.15 0.02 0.02) = 0.001% HG3 LYS+ 60 - HN LEU 43 13.83 +/- 1.12 0.038% * 0.5039% (0.33 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 43 16.01 +/- 0.65 0.014% * 1.1215% (0.74 0.02 0.02) = 0.000% HG LEU 90 - HN LEU 43 17.33 +/- 1.78 0.010% * 1.2701% (0.83 0.02 0.02) = 0.000% HG2 PRO 59 - HN LEU 43 15.91 +/- 1.78 0.018% * 0.5039% (0.33 0.02 0.02) = 0.000% QB ALA 93 - HN LEU 43 15.46 +/- 0.39 0.017% * 0.2072% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN LEU 43 22.29 +/- 2.91 0.003% * 1.3397% (0.88 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LEU 43 22.74 +/- 2.85 0.003% * 1.2958% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN LEU 43 21.72 +/- 0.87 0.002% * 1.3161% (0.87 0.02 0.02) = 0.000% HG13 ILE 100 - HN LEU 43 17.43 +/- 1.24 0.010% * 0.2072% (0.14 0.02 0.02) = 0.000% Reference assignment not found: QB ALA 42 - HN LEU 43 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.70, 7.97, 120.59 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 TRP 51 - HN LEU 43 12.01 +/- 0.56 43.144% * 28.4276% (0.88 0.02 0.02) = 46.153% HA LYS+ 81 - HN LEU 43 12.69 +/- 0.67 32.042% * 28.4276% (0.88 0.02 0.02) = 34.277% HD2 PRO 52 - HN LEU 43 14.37 +/- 0.70 14.832% * 18.4309% (0.57 0.02 0.02) = 10.287% HB3 SER 69 - HN LEU 43 15.58 +/- 1.15 9.982% * 24.7138% (0.77 0.02 0.02) = 9.283% Peak unassigned. Peak 595 (3.43, 7.97, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.396, support = 3.75, residual support = 34.3: HA VAL 40 - HN LEU 43 2.96 +/- 0.12 99.553% * 97.1408% (0.40 3.75 34.31) = 99.996% kept HA VAL 62 - HN LEU 43 8.35 +/- 0.63 0.231% * 1.0364% (0.79 0.02 0.02) = 0.002% HA ILE 48 - HN LEU 43 10.12 +/- 0.26 0.064% * 1.1454% (0.87 0.02 0.02) = 0.001% HA VAL 80 - HN LEU 43 8.93 +/- 0.52 0.145% * 0.4751% (0.36 0.02 0.02) = 0.001% HD3 PRO 31 - HN LEU 43 14.85 +/- 0.55 0.007% * 0.2024% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.99, residual support = 166.9: * QD2 LEU 43 - HN LEU 43 3.01 +/- 0.57 99.959% * 99.7164% (0.79 5.99 166.92) = 100.000% kept QD2 LEU 74 - HN LEU 43 12.16 +/- 0.85 0.041% * 0.2836% (0.67 0.02 0.02) = 0.000% 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 = 3.94, residual support = 20.9: * T HN ALA 42 - HN LEU 43 2.40 +/- 0.06 99.980% * 98.8069% (0.67 3.94 20.87) = 100.000% kept HN ALA 37 - HN LEU 43 10.27 +/- 0.77 0.020% * 0.3977% (0.54 0.02 0.02) = 0.000% HN VAL 125 - HN LEU 43 24.32 +/- 4.05 0.000% * 0.4242% (0.57 0.02 0.02) = 0.000% HN SER 124 - HN LEU 43 24.10 +/- 2.73 0.000% * 0.3712% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 602 (8.29, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 607 (7.77, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 608 (1.98, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 609 (1.90, 8.25, 120.21 ppm): 36 chemical-shift based assignments, quality = 0.401, support = 3.11, residual support = 19.9: * O HB3 GLN 16 - HN GLN 16 3.74 +/- 0.26 63.059% * 81.6766% (0.40 3.13 20.03) = 99.452% kept HB3 GLN 16 - HN GLU- 12 5.15 +/- 1.49 23.436% * 0.9123% (0.70 0.02 0.02) = 0.413% HG2 GLU- 18 - HN GLN 16 5.00 +/- 0.57 12.524% * 0.5223% (0.40 0.02 0.02) = 0.126% HG2 GLU- 18 - HN GLU- 12 9.13 +/- 1.03 0.347% * 0.9123% (0.70 0.02 0.02) = 0.006% HB3 GLN 16 - HN ASN 89 9.09 +/- 1.02 0.398% * 0.2568% (0.20 0.02 0.02) = 0.002% HG2 GLU- 18 - HN ASN 89 10.11 +/- 0.93 0.207% * 0.2568% (0.20 0.02 0.02) = 0.001% HB ILE 29 - HN GLN 16 17.19 +/- 0.61 0.007% * 0.2453% (0.19 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 12 21.32 +/- 0.99 0.002% * 0.4285% (0.33 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLN 16 23.63 +/- 0.78 0.001% * 0.7128% (0.55 0.02 0.02) = 0.000% HB ILE 29 - HN ASN 89 18.50 +/- 1.39 0.005% * 0.1206% (0.09 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLN 16 22.41 +/- 0.59 0.001% * 0.3784% (0.29 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASN 89 25.51 +/- 4.10 0.002% * 0.3264% (0.25 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLU- 12 27.42 +/- 1.31 0.000% * 1.2452% (0.96 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ASN 89 23.91 +/- 1.18 0.001% * 0.3505% (0.27 0.02 0.02) = 0.000% HB2 LEU 23 - HN ASN 89 21.95 +/- 1.59 0.002% * 0.1860% (0.14 0.02 0.02) = 0.000% HB2 PRO 112 - HN ASN 89 24.27 +/- 1.20 0.001% * 0.3492% (0.27 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 12 26.84 +/- 0.93 0.000% * 0.6610% (0.51 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASN 89 27.26 +/- 1.63 0.000% * 0.3345% (0.26 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLN 16 30.76 +/- 0.86 0.000% * 0.6803% (0.52 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 89 22.58 +/- 1.30 0.001% * 0.0986% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ASN 89 25.19 +/- 4.01 0.001% * 0.0983% (0.08 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 12 34.20 +/- 1.59 0.000% * 1.1885% (0.92 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 12 34.62 +/- 1.84 0.000% * 1.2408% (0.96 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 12 34.39 +/- 2.54 0.000% * 1.0060% (0.78 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLN 16 32.02 +/- 0.87 0.000% * 0.7103% (0.55 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 12 36.75 +/- 4.01 0.000% * 1.1598% (0.89 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLN 16 34.45 +/- 3.28 0.000% * 0.6639% (0.51 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 12 33.42 +/- 2.05 0.000% * 0.7113% (0.55 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLN 16 30.40 +/- 1.78 0.000% * 0.4072% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLN 16 32.76 +/- 1.55 0.000% * 0.5759% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ASN 89 29.42 +/- 1.65 0.000% * 0.2831% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 12 32.99 +/- 1.88 0.000% * 0.3504% (0.27 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLN 16 30.17 +/- 0.87 0.000% * 0.2006% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 12 35.39 +/- 4.22 0.000% * 0.3493% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLN 16 33.38 +/- 3.72 0.000% * 0.2000% (0.15 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ASN 89 32.28 +/- 1.56 0.000% * 0.2002% (0.15 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 610 (4.22, 8.24, 120.21 ppm): 33 chemical-shift based assignments, quality = 0.995, support = 1.29, residual support = 1.28: O HA GLU- 12 - HN GLU- 12 2.48 +/- 0.30 95.592% * 87.5345% (1.00 1.30 1.28) = 99.974% kept HA GLU- 10 - HN GLU- 12 5.37 +/- 0.91 1.968% * 0.5557% (0.41 0.02 0.02) = 0.013% HA GLU- 12 - HN GLN 16 5.15 +/- 0.79 1.776% * 0.5266% (0.39 0.02 0.02) = 0.011% HA GLU- 10 - HN GLN 16 6.55 +/- 1.10 0.415% * 0.2165% (0.16 0.02 0.02) = 0.001% HA GLU- 18 - HN GLN 16 7.36 +/- 0.18 0.162% * 0.3824% (0.28 0.02 0.02) = 0.001% HA GLU- 18 - HN GLU- 12 10.72 +/- 1.06 0.018% * 0.9816% (0.72 0.02 0.02) = 0.000% HA GLU- 18 - HN ASN 89 9.85 +/- 0.84 0.041% * 0.1497% (0.11 0.02 0.02) = 0.000% HA GLU- 10 - HN ASN 89 11.79 +/- 1.82 0.016% * 0.0848% (0.06 0.02 0.02) = 0.000% HA GLU- 12 - HN ASN 89 13.36 +/- 1.63 0.006% * 0.2062% (0.15 0.02 0.02) = 0.000% HA ASP- 82 - HN ASN 89 13.94 +/- 1.93 0.004% * 0.1497% (0.11 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 12 21.19 +/- 1.87 0.000% * 0.8199% (0.60 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 12 23.64 +/- 2.74 0.000% * 0.9816% (0.72 0.02 0.02) = 0.000% HA ALA 42 - HN GLN 16 19.91 +/- 0.59 0.000% * 0.3194% (0.24 0.02 0.02) = 0.000% HA ASP- 82 - HN GLN 16 22.71 +/- 1.51 0.000% * 0.3824% (0.28 0.02 0.02) = 0.000% HA ALA 42 - HN ASN 89 19.35 +/- 1.01 0.001% * 0.1251% (0.09 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 12 28.40 +/- 1.13 0.000% * 0.9285% (0.68 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 12 28.52 +/- 1.31 0.000% * 0.7895% (0.58 0.02 0.02) = 0.000% HA SER 49 - HN GLN 16 25.48 +/- 0.45 0.000% * 0.3617% (0.27 0.02 0.02) = 0.000% HB3 SER 49 - HN GLN 16 26.07 +/- 0.46 0.000% * 0.3075% (0.23 0.02 0.02) = 0.000% HA SER 49 - HN ASN 89 25.93 +/- 1.02 0.000% * 0.1416% (0.10 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 12 32.31 +/- 1.25 0.000% * 0.5557% (0.41 0.02 0.02) = 0.000% HA GLU- 54 - HN GLN 16 28.46 +/- 0.79 0.000% * 0.2165% (0.16 0.02 0.02) = 0.000% HB3 SER 49 - HN ASN 89 26.84 +/- 1.04 0.000% * 0.1204% (0.09 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 12 40.12 +/- 3.15 0.000% * 1.1726% (0.86 0.02 0.02) = 0.000% HA GLU- 109 - HN ASN 89 30.36 +/- 2.07 0.000% * 0.1789% (0.13 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 12 33.49 +/- 1.28 0.000% * 0.2675% (0.20 0.02 0.02) = 0.000% HA GLU- 109 - HN GLN 16 36.55 +/- 2.71 0.000% * 0.4567% (0.34 0.02 0.02) = 0.000% HA GLU- 54 - HN ASN 89 28.95 +/- 1.20 0.000% * 0.0848% (0.06 0.02 0.02) = 0.000% HA PRO 59 - HN GLN 16 30.30 +/- 0.63 0.000% * 0.1042% (0.08 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 12 40.67 +/- 2.28 0.000% * 0.5557% (0.41 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 89 31.26 +/- 2.45 0.000% * 0.0848% (0.06 0.02 0.02) = 0.000% HA PRO 59 - HN ASN 89 28.66 +/- 1.66 0.000% * 0.0408% (0.03 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLN 16 37.14 +/- 2.50 0.000% * 0.2165% (0.16 0.02 0.02) = 0.000% Reference assignment not found: HA ALA 11 - HN GLU- 12 Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 611 (8.24, 8.25, 120.21 ppm): 2 diagonal assignments: * HN GLU- 12 - HN GLU- 12 (0.96) kept HN GLN 16 - HN GLN 16 (0.23) Peak 612 (1.34, 8.24, 120.21 ppm): 18 chemical-shift based assignments, quality = 0.174, support = 1.63, residual support = 4.09: * QB ALA 11 - HN GLU- 12 3.17 +/- 0.70 88.838% * 83.4504% (0.17 1.63 4.10) = 99.921% kept HB3 LEU 17 - HN ASN 89 5.79 +/- 0.95 5.657% * 0.3038% (0.05 0.02 0.02) = 0.023% HB3 LEU 17 - HN GLU- 12 8.66 +/- 1.52 0.829% * 1.9913% (0.34 0.02 0.02) = 0.022% HB3 LEU 17 - HN GLN 16 6.60 +/- 0.09 1.714% * 0.7757% (0.13 0.02 37.04) = 0.018% QB ALA 11 - HN GLN 16 6.19 +/- 0.92 2.701% * 0.3983% (0.07 0.02 1.29) = 0.014% HB3 LYS+ 20 - HN GLN 16 11.58 +/- 0.27 0.061% * 0.4500% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ASN 89 13.80 +/- 2.16 0.041% * 0.3993% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 12 20.50 +/- 3.30 0.005% * 2.6173% (0.45 0.02 0.02) = 0.000% QB ALA 11 - HN ASN 89 11.77 +/- 1.38 0.076% * 0.1560% (0.03 0.02 0.02) = 0.000% QG2 THR 46 - HN GLU- 12 17.50 +/- 0.99 0.006% * 1.9913% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLU- 12 16.16 +/- 0.99 0.009% * 1.1553% (0.20 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 16 14.91 +/- 0.48 0.013% * 0.7757% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ASN 89 13.08 +/- 1.25 0.031% * 0.1762% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLN 16 20.69 +/- 1.80 0.003% * 1.0195% (0.17 0.02 0.02) = 0.000% QG2 THR 46 - HN ASN 89 16.20 +/- 0.93 0.007% * 0.3038% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ASN 89 17.75 +/- 2.52 0.006% * 0.3993% (0.07 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLN 16 20.01 +/- 1.18 0.002% * 1.0195% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 12 24.69 +/- 1.39 0.001% * 2.6173% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 613 (2.20, 8.25, 120.21 ppm): 60 chemical-shift based assignments, quality = 0.531, support = 3.8, residual support = 19.9: HG3 GLN 16 - HN GLN 16 3.79 +/- 0.54 33.014% * 84.4995% (0.54 3.83 20.03) = 99.217% kept HG3 GLN 16 - HN GLU- 12 4.78 +/- 1.31 12.230% * 0.7704% (0.94 0.02 0.02) = 0.335% HG2 GLN 16 - HN GLU- 12 4.62 +/- 1.62 23.544% * 0.2996% (0.36 0.02 0.02) = 0.251% * HG2 GLN 16 - HN GLN 16 3.94 +/- 0.78 26.648% * 0.1715% (0.21 0.02 20.03) = 0.163% HG3 GLU- 18 - HN GLN 16 5.27 +/- 0.24 3.912% * 0.2049% (0.25 0.02 0.02) = 0.029% HB3 PRO 35 - HN GLU- 12 10.81 +/- 2.46 0.121% * 0.5899% (0.72 0.02 0.02) = 0.003% HG3 GLU- 18 - HN GLU- 12 9.39 +/- 0.87 0.114% * 0.3579% (0.43 0.02 0.02) = 0.001% HG3 GLN 16 - HN ASN 89 10.15 +/- 1.24 0.117% * 0.2168% (0.26 0.02 0.02) = 0.001% HG2 GLN 16 - HN ASN 89 10.17 +/- 1.46 0.161% * 0.0843% (0.10 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLN 16 12.28 +/- 0.56 0.023% * 0.3377% (0.41 0.02 0.02) = 0.000% HG3 MET 97 - HN ASN 89 12.51 +/- 1.85 0.033% * 0.1453% (0.18 0.02 0.02) = 0.000% HG3 GLU- 18 - HN ASN 89 11.35 +/- 0.73 0.045% * 0.1007% (0.12 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASN 89 13.80 +/- 1.62 0.015% * 0.1660% (0.20 0.02 0.02) = 0.000% HG3 MET 97 - HN GLN 16 17.34 +/- 0.47 0.003% * 0.2956% (0.36 0.02 0.02) = 0.000% HG3 MET 97 - HN GLU- 12 20.84 +/- 1.44 0.001% * 0.5164% (0.63 0.02 0.02) = 0.000% HB2 ASP- 82 - HN ASN 89 16.00 +/- 1.84 0.005% * 0.0560% (0.07 0.02 0.02) = 0.000% HB VAL 99 - HN ASN 89 18.77 +/- 1.57 0.002% * 0.1007% (0.12 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLN 16 21.49 +/- 0.54 0.001% * 0.2404% (0.29 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 12 23.90 +/- 1.27 0.001% * 0.4200% (0.51 0.02 0.02) = 0.000% HB VAL 99 - HN GLN 16 21.51 +/- 0.57 0.001% * 0.2049% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 89 22.58 +/- 1.30 0.001% * 0.2236% (0.27 0.02 0.02) = 0.000% HB VAL 99 - HN GLU- 12 25.60 +/- 1.29 0.000% * 0.3579% (0.43 0.02 0.02) = 0.000% HG3 MET 126 - HN ASN 89 29.41 +/- 7.39 0.000% * 0.1717% (0.21 0.02 0.02) = 0.000% HG2 MET 126 - HN ASN 89 29.59 +/- 6.97 0.000% * 0.2074% (0.25 0.02 0.02) = 0.000% HB2 GLU- 50 - HN ASN 89 23.07 +/- 0.98 0.001% * 0.1182% (0.14 0.02 0.02) = 0.000% HB2 ASP- 82 - HN GLU- 12 25.30 +/- 2.64 0.000% * 0.1990% (0.24 0.02 0.02) = 0.000% HG2 GLU- 64 - HN ASN 89 26.68 +/- 1.53 0.000% * 0.2202% (0.27 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 12 32.84 +/- 1.80 0.000% * 0.7822% (0.95 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLN 16 30.17 +/- 0.87 0.000% * 0.4549% (0.55 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 12 32.99 +/- 1.88 0.000% * 0.7946% (0.96 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLN 16 30.33 +/- 0.83 0.000% * 0.4478% (0.54 0.02 0.02) = 0.000% HB2 ASP- 82 - HN GLN 16 24.35 +/- 1.36 0.000% * 0.1139% (0.14 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 12 32.30 +/- 1.68 0.000% * 0.5892% (0.72 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ASN 89 26.49 +/- 1.18 0.000% * 0.1658% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLN 16 24.40 +/- 1.38 0.000% * 0.1017% (0.12 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLN 16 29.92 +/- 0.94 0.000% * 0.3373% (0.41 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 89 21.63 +/- 1.11 0.001% * 0.0398% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 12 27.91 +/- 1.58 0.000% * 0.1777% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLN 16 27.51 +/- 1.10 0.000% * 0.1595% (0.19 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 12 30.78 +/- 1.62 0.000% * 0.2786% (0.34 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 12 40.47 +/- 7.28 0.000% * 0.7369% (0.89 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 12 40.34 +/- 7.61 0.000% * 0.6100% (0.74 0.02 0.02) = 0.000% HG3 GLN 102 - HN ASN 89 26.54 +/- 1.70 0.000% * 0.0766% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 89 26.97 +/- 1.41 0.000% * 0.0784% (0.10 0.02 0.02) = 0.000% HG2 MET 126 - HN GLN 16 38.81 +/- 6.08 0.000% * 0.4218% (0.51 0.02 0.02) = 0.000% HG3 MET 126 - HN GLN 16 38.67 +/- 6.42 0.000% * 0.3492% (0.42 0.02 0.02) = 0.000% HG2 GLN 102 - HN ASN 89 26.02 +/- 1.81 0.000% * 0.0500% (0.06 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLN 16 30.84 +/- 0.77 0.000% * 0.1559% (0.19 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 12 34.30 +/- 1.60 0.000% * 0.2723% (0.33 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLN 16 28.57 +/- 0.75 0.000% * 0.0809% (0.10 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 12 31.31 +/- 1.92 0.000% * 0.1413% (0.17 0.02 0.02) = 0.000% HG2 GLN 102 - HN GLN 16 30.07 +/- 1.23 0.000% * 0.1017% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASN 89 27.29 +/- 1.42 0.000% * 0.0500% (0.06 0.02 0.02) = 0.000% HG2 GLN 102 - HN GLU- 12 33.57 +/- 1.74 0.000% * 0.1777% (0.22 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLU- 12 41.46 +/- 1.38 0.000% * 0.3282% (0.40 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLN 16 38.08 +/- 1.01 0.000% * 0.1879% (0.23 0.02 0.02) = 0.000% HG3 GLU- 109 - HN ASN 89 31.19 +/- 2.81 0.000% * 0.0560% (0.07 0.02 0.02) = 0.000% HB3 PRO 104 - HN ASN 89 35.20 +/- 2.11 0.000% * 0.0924% (0.11 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLN 16 37.32 +/- 3.48 0.000% * 0.1139% (0.14 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 12 40.90 +/- 3.87 0.000% * 0.1990% (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 614 (7.71, 8.24, 120.21 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 0.746, residual support = 0.742: HN VAL 13 - HN GLU- 12 3.29 +/- 0.53 65.483% * 97.0979% (1.00 0.75 0.75) = 99.456% kept HN VAL 13 - HN GLN 16 4.14 +/- 1.35 34.495% * 1.0086% (0.39 0.02 2.01) = 0.544% HN VAL 13 - HN ASN 89 13.83 +/- 1.25 0.014% * 0.3950% (0.15 0.02 0.02) = 0.000% HN ALA 42 - HN GLU- 12 20.48 +/- 1.92 0.002% * 0.9718% (0.37 0.02 0.02) = 0.000% HN ALA 42 - HN GLN 16 19.29 +/- 0.38 0.002% * 0.3785% (0.15 0.02 0.02) = 0.000% HN ALA 42 - HN ASN 89 17.43 +/- 1.05 0.004% * 0.1482% (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 617 (4.75, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 618 (8.25, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 619 (7.97, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 620 (0.89, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 621 (7.75, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 622 (1.14, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 623 (0.70, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 625 (8.06, 8.26, 120.16 ppm): 12 chemical-shift based assignments, quality = 0.881, support = 1.82, residual support = 4.6: * HN ASN 15 - HN GLN 16 2.61 +/- 0.51 98.896% * 93.6260% (0.88 1.82 4.60) = 99.992% kept HN ASN 15 - HN GLU- 12 6.01 +/- 0.69 1.094% * 0.6618% (0.57 0.02 1.06) = 0.008% HN ASN 15 - HN ASN 89 13.24 +/- 0.68 0.009% * 0.8068% (0.69 0.02 0.02) = 0.000% HN CYS 121 - HN ASN 89 23.02 +/- 2.08 0.000% * 0.3748% (0.32 0.02 0.02) = 0.000% HN MET 118 - HN ASN 89 29.22 +/- 3.27 0.000% * 0.8341% (0.71 0.02 0.02) = 0.000% HN LYS+ 110 - HN ASN 89 29.18 +/- 1.85 0.000% * 0.3748% (0.32 0.02 0.02) = 0.000% HN CYS 121 - HN GLN 16 31.35 +/- 1.89 0.000% * 0.4787% (0.41 0.02 0.02) = 0.000% HN MET 118 - HN GLN 16 36.77 +/- 3.36 0.000% * 1.0653% (0.91 0.02 0.02) = 0.000% HN MET 118 - HN GLU- 12 38.35 +/- 3.65 0.000% * 0.6842% (0.59 0.02 0.02) = 0.000% HN LYS+ 110 - HN GLN 16 35.53 +/- 2.00 0.000% * 0.4787% (0.41 0.02 0.02) = 0.000% HN CYS 121 - HN GLU- 12 33.68 +/- 2.35 0.000% * 0.3074% (0.26 0.02 0.02) = 0.000% HN LYS+ 110 - HN GLU- 12 39.05 +/- 2.18 0.000% * 0.3074% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 626 (0.95, 8.74, 120.07 ppm): 11 chemical-shift based assignments, quality = 0.774, support = 4.62, residual support = 39.7: * QG2 VAL 62 - HN VAL 62 1.94 +/- 0.09 99.993% * 97.2235% (0.77 4.62 39.73) = 100.000% kept QG2 VAL 99 - HN VAL 62 11.64 +/- 0.96 0.003% * 0.3082% (0.57 0.02 0.02) = 0.000% QG2 ILE 29 - HN VAL 62 12.49 +/- 0.61 0.002% * 0.4207% (0.77 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 62 15.88 +/- 0.79 0.000% * 0.4235% (0.78 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 62 16.75 +/- 2.10 0.000% * 0.2916% (0.54 0.02 0.02) = 0.000% QG2 VAL 80 - HN VAL 62 13.31 +/- 1.08 0.001% * 0.1058% (0.19 0.02 0.02) = 0.000% QG1 VAL 105 - HN VAL 62 16.22 +/- 1.38 0.000% * 0.3244% (0.60 0.02 0.02) = 0.000% QD1 LEU 17 - HN VAL 62 17.48 +/- 0.73 0.000% * 0.3082% (0.57 0.02 0.02) = 0.000% HG12 ILE 68 - HN VAL 62 16.76 +/- 0.92 0.000% * 0.1745% (0.32 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN VAL 62 22.25 +/- 1.43 0.000% * 0.2746% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN VAL 62 21.72 +/- 2.33 0.000% * 0.1448% (0.27 0.02 0.02) = 0.000% Distance limit 5.17 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 = 4.89, residual support = 25.3: * HB THR 61 - HN VAL 62 2.71 +/- 0.30 99.444% * 98.6791% (0.54 4.89 25.34) = 99.999% kept HA LYS+ 60 - HN VAL 62 6.67 +/- 0.10 0.538% * 0.2417% (0.32 0.02 0.02) = 0.001% HA TRP 51 - HN VAL 62 12.57 +/- 0.55 0.015% * 0.2636% (0.35 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 62 18.77 +/- 1.44 0.001% * 0.4707% (0.63 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 62 18.60 +/- 0.70 0.001% * 0.1814% (0.24 0.02 0.02) = 0.000% HA SER 27 - HN VAL 62 21.77 +/- 0.97 0.001% * 0.1634% (0.22 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 629 (2.05, 8.74, 120.07 ppm): 16 chemical-shift based assignments, quality = 0.266, support = 3.44, residual support = 39.7: * O HB VAL 62 - HN VAL 62 3.20 +/- 0.47 93.545% * 89.5730% (0.27 3.44 39.73) = 99.955% kept HG3 GLU- 64 - HN VAL 62 5.54 +/- 0.47 5.023% * 0.4848% (0.25 0.02 6.06) = 0.029% HB2 GLU- 45 - HN VAL 62 7.95 +/- 0.36 0.528% * 1.4965% (0.77 0.02 16.57) = 0.009% HB3 GLU- 45 - HN VAL 62 7.69 +/- 0.37 0.648% * 0.7432% (0.38 0.02 16.57) = 0.006% HA1 GLY 58 - HN VAL 62 9.68 +/- 0.75 0.178% * 0.2193% (0.11 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 62 14.19 +/- 0.66 0.016% * 1.0619% (0.54 0.02 0.02) = 0.000% HB3 GLU- 54 - HN VAL 62 13.96 +/- 1.56 0.021% * 0.6845% (0.35 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 62 16.89 +/- 0.75 0.006% * 1.0372% (0.53 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 62 15.16 +/- 1.00 0.011% * 0.3807% (0.19 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 62 18.02 +/- 4.96 0.015% * 0.2066% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 62 20.70 +/- 1.89 0.002% * 1.2225% (0.63 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 62 22.26 +/- 1.92 0.001% * 1.4734% (0.75 0.02 0.02) = 0.000% HB3 PRO 31 - HN VAL 62 18.69 +/- 0.82 0.003% * 0.4245% (0.22 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 62 20.70 +/- 1.05 0.002% * 0.2356% (0.12 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 62 21.29 +/- 2.08 0.002% * 0.2356% (0.12 0.02 0.02) = 0.000% HB3 GLU- 10 - HN VAL 62 31.55 +/- 2.19 0.000% * 0.5208% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 630 (4.69, 8.74, 120.07 ppm): 8 chemical-shift based assignments, quality = 0.321, support = 3.61, residual support = 25.3: * O HA THR 61 - HN VAL 62 2.59 +/- 0.02 99.986% * 95.7537% (0.32 3.61 25.34) = 100.000% kept HA VAL 99 - HN VAL 62 13.64 +/- 0.87 0.005% * 0.7296% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN VAL 62 12.94 +/- 0.78 0.007% * 0.3583% (0.22 0.02 0.02) = 0.000% HA TYR 83 - HN VAL 62 18.34 +/- 0.83 0.001% * 0.7296% (0.44 0.02 0.02) = 0.000% HA2 GLY 30 - HN VAL 62 19.53 +/- 1.05 0.001% * 0.2869% (0.17 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 62 24.54 +/- 1.85 0.000% * 1.0319% (0.63 0.02 0.02) = 0.000% HA LYS+ 120 - HN VAL 62 19.30 +/- 2.11 0.001% * 0.1744% (0.11 0.02 0.02) = 0.000% HA GLN 16 - HN VAL 62 27.04 +/- 0.88 0.000% * 0.9357% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 631 (7.82, 8.74, 120.07 ppm): 3 chemical-shift based assignments, quality = 0.739, support = 6.27, residual support = 26.5: * T HN LYS+ 63 - HN VAL 62 2.75 +/- 0.07 99.995% * 99.6547% (0.74 6.27 26.46) = 100.000% kept T HN LYS+ 55 - HN VAL 62 14.67 +/- 0.65 0.005% * 0.2307% (0.54 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 62 26.47 +/- 0.92 0.000% * 0.1146% (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 = 4.78, residual support = 25.3: * QG2 THR 61 - HN VAL 62 3.98 +/- 0.07 99.859% * 99.0304% (0.57 4.78 25.34) = 100.000% kept QG2 THR 79 - HN VAL 62 13.95 +/- 1.10 0.061% * 0.5396% (0.74 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 62 14.99 +/- 1.16 0.041% * 0.1761% (0.24 0.02 0.02) = 0.000% QG2 THR 95 - HN VAL 62 15.74 +/- 0.81 0.028% * 0.1270% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN VAL 62 18.44 +/- 1.12 0.011% * 0.1270% (0.17 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 = 4.04, residual support = 39.7: * O HA VAL 62 - HN VAL 62 2.75 +/- 0.02 94.486% * 98.9925% (0.63 4.04 39.73) = 99.964% kept HA ILE 48 - HN VAL 62 4.89 +/- 0.86 5.487% * 0.6102% (0.78 0.02 16.15) = 0.036% HA VAL 40 - HN VAL 62 11.09 +/- 0.77 0.024% * 0.2086% (0.27 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 62 15.92 +/- 0.84 0.003% * 0.1887% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 634 (8.42, 8.43, 120.11 ppm): 1 diagonal assignment: * HN HIS+ 14 - HN HIS+ 14 (0.71) kept Peak 635 (8.02, 8.43, 120.11 ppm): 3 chemical-shift based assignments, quality = 0.627, support = 0.0175, residual support = 0.0175: HN SER 27 - HN HIS+ 14 24.12 +/- 0.66 84.282% * 40.4213% (0.71 0.02 0.02) = 87.688% kept HN LYS+ 111 - HN HIS+ 14 35.68 +/- 1.56 8.334% * 40.4213% (0.71 0.02 0.02) = 8.670% HN MET 126 - HN HIS+ 14 39.01 +/- 5.76 7.384% * 19.1574% (0.34 0.02 0.02) = 3.641% Distance limit 5.50 A violated in 20 structures by 18.62 A, eliminated. Peak unassigned. Peak 636 (2.76, 8.43, 120.11 ppm): 4 chemical-shift based assignments, quality = 0.382, support = 0.0176, residual support = 0.0176: HE3 LYS+ 20 - HN HIS+ 14 17.50 +/- 0.51 91.402% * 27.2490% (0.43 0.02 0.02) = 88.183% kept HA1 GLY 58 - HN HIS+ 14 27.49 +/- 1.22 6.359% * 47.6950% (0.76 0.02 0.02) = 10.739% HB2 ASN 119 - HN HIS+ 14 35.52 +/- 2.31 1.468% * 15.9855% (0.25 0.02 0.02) = 0.831% HB3 ASP- 115 - HN HIS+ 14 39.25 +/- 2.44 0.771% * 9.0704% (0.14 0.02 0.02) = 0.247% Reference assignment not found: HB3 ASN 15 - HN HIS+ 14 Distance limit 5.50 A violated in 20 structures by 12.00 A, eliminated. Peak unassigned. Peak 637 (2.79, 8.28, 120.11 ppm): 18 chemical-shift based assignments, quality = 0.245, support = 2.72, residual support = 4.86: * O HB3 ASN 89 - HN ASN 89 3.60 +/- 0.27 99.569% * 83.8421% (0.24 2.72 4.86) = 99.998% kept HE3 LYS+ 32 - HN GLN 16 12.79 +/- 1.57 0.086% * 1.0120% (0.40 0.02 0.02) = 0.001% HB3 ASN 89 - HN GLN 16 10.45 +/- 0.45 0.189% * 0.4457% (0.18 0.02 0.02) = 0.001% HB3 ASN 89 - HN GLU- 12 12.08 +/- 1.76 0.119% * 0.0923% (0.04 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASN 89 18.12 +/- 0.96 0.007% * 1.3972% (0.56 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLU- 12 15.17 +/- 1.71 0.025% * 0.2096% (0.08 0.02 0.02) = 0.000% HB2 ASN 119 - HN ASN 89 26.08 +/- 2.43 0.001% * 2.3345% (0.93 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 89 26.97 +/- 1.41 0.001% * 2.1788% (0.87 0.02 0.02) = 0.000% HA2 GLY 58 - HN ASN 89 26.77 +/- 1.16 0.001% * 1.4969% (0.60 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLN 16 27.51 +/- 1.10 0.001% * 1.5781% (0.63 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN ASN 89 25.85 +/- 2.24 0.001% * 0.9262% (0.37 0.02 0.02) = 0.000% HA2 GLY 58 - HN GLN 16 27.32 +/- 0.71 0.001% * 1.0842% (0.43 0.02 0.02) = 0.000% HB2 ASN 119 - HN GLN 16 34.18 +/- 2.43 0.000% * 1.6909% (0.67 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLN 16 31.71 +/- 2.14 0.000% * 0.6709% (0.27 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 12 30.78 +/- 1.62 0.000% * 0.3269% (0.13 0.02 0.02) = 0.000% HA2 GLY 58 - HN GLU- 12 30.39 +/- 1.55 0.000% * 0.2246% (0.09 0.02 0.02) = 0.000% HB2 ASN 119 - HN GLU- 12 35.92 +/- 2.57 0.000% * 0.3502% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLU- 12 35.11 +/- 2.79 0.000% * 0.1390% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 639 (8.41, 8.42, 119.97 ppm): 1 diagonal assignment: * HN HIS+ 14 - HN HIS+ 14 (0.75) kept Peak 640 (1.79, 8.42, 119.97 ppm): 11 chemical-shift based assignments, quality = 0.378, support = 0.0153, residual support = 0.0153: HB3 GLU- 18 - HN HIS+ 14 8.50 +/- 0.33 85.168% * 7.8794% (0.50 0.02 0.02) = 76.328% kept HG2 PRO 31 - HN HIS+ 14 11.53 +/- 0.63 14.360% * 14.1671% (0.89 0.02 0.02) = 23.139% HB3 ARG+ 84 - HN HIS+ 14 23.95 +/- 1.94 0.210% * 9.0837% (0.57 0.02 0.02) = 0.217% HG3 ARG+ 53 - HN HIS+ 14 25.97 +/- 0.90 0.108% * 11.9922% (0.75 0.02 0.02) = 0.147% HB3 LYS+ 63 - HN HIS+ 14 30.70 +/- 1.13 0.039% * 14.1671% (0.89 0.02 0.02) = 0.063% HG3 LYS+ 63 - HN HIS+ 14 31.04 +/- 1.37 0.037% * 13.8250% (0.87 0.02 0.02) = 0.059% HD3 LYS+ 72 - HN HIS+ 14 31.08 +/- 1.18 0.037% * 4.1640% (0.26 0.02 0.02) = 0.018% HB3 LYS+ 108 - HN HIS+ 14 39.29 +/- 2.57 0.010% * 14.1671% (0.89 0.02 0.02) = 0.016% HB2 GLU- 109 - HN HIS+ 14 38.78 +/- 2.84 0.011% * 5.6208% (0.35 0.02 0.02) = 0.007% HG3 LYS+ 108 - HN HIS+ 14 39.54 +/- 3.40 0.010% * 2.6228% (0.16 0.02 0.02) = 0.003% HD3 LYS+ 117 - HN HIS+ 14 40.95 +/- 3.72 0.008% * 2.3108% (0.15 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 3.00 A, eliminated. Peak unassigned. Peak 641 (4.39, 8.42, 119.97 ppm): 16 chemical-shift based assignments, quality = 0.321, support = 1.0, residual support = 1.0: * O HA HIS+ 14 - HN HIS+ 14 2.31 +/- 0.23 99.986% * 65.4440% (0.32 1.00 1.00) = 99.999% kept HA ALA 91 - HN HIS+ 14 11.21 +/- 0.67 0.009% * 3.3284% (0.82 0.02 0.02) = 0.000% HA THR 95 - HN HIS+ 14 14.51 +/- 0.33 0.002% * 3.5421% (0.87 0.02 0.02) = 0.000% HA SER 88 - HN HIS+ 14 16.10 +/- 1.07 0.001% * 3.6298% (0.89 0.02 0.02) = 0.000% HA ALA 37 - HN HIS+ 14 15.70 +/- 0.94 0.001% * 2.3273% (0.57 0.02 0.02) = 0.000% HA PRO 86 - HN HIS+ 14 20.38 +/- 2.13 0.000% * 1.8677% (0.46 0.02 0.02) = 0.000% HA TRP 51 - HN HIS+ 14 20.36 +/- 0.78 0.000% * 1.7203% (0.42 0.02 0.02) = 0.000% HA SER 27 - HN HIS+ 14 23.19 +/- 0.50 0.000% * 2.4823% (0.61 0.02 0.02) = 0.000% HA ASN 57 - HN HIS+ 14 28.82 +/- 2.06 0.000% * 3.6298% (0.89 0.02 0.02) = 0.000% HA2 GLY 26 - HN HIS+ 14 25.00 +/- 0.80 0.000% * 0.6720% (0.16 0.02 0.02) = 0.000% HA LYS+ 60 - HN HIS+ 14 29.96 +/- 1.31 0.000% * 1.8677% (0.46 0.02 0.02) = 0.000% HB THR 61 - HN HIS+ 14 28.10 +/- 1.02 0.000% * 0.9568% (0.23 0.02 0.02) = 0.000% HA LYS+ 66 - HN HIS+ 14 26.71 +/- 0.83 0.000% * 0.6720% (0.16 0.02 0.02) = 0.000% HA PRO 112 - HN HIS+ 14 35.49 +/- 0.91 0.000% * 2.4823% (0.61 0.02 0.02) = 0.000% HA PRO 104 - HN HIS+ 14 38.16 +/- 0.96 0.000% * 3.2050% (0.79 0.02 0.02) = 0.000% HA PRO 116 - HN HIS+ 14 37.63 +/- 3.50 0.000% * 2.1724% (0.53 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 642 (4.79, 8.42, 119.97 ppm): 3 chemical-shift based assignments, quality = 0.786, support = 2.09, residual support = 4.27: * HA ASN 15 - HN HIS+ 14 5.07 +/- 0.06 99.962% * 99.0142% (0.79 2.09 4.27) = 100.000% kept HB THR 39 - HN HIS+ 14 19.83 +/- 0.91 0.029% * 0.2524% (0.21 0.02 0.02) = 0.000% HA LEU 23 - HN HIS+ 14 24.28 +/- 0.37 0.008% * 0.7334% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 643 (4.69, 8.42, 119.97 ppm): 7 chemical-shift based assignments, quality = 0.805, support = 0.0197, residual support = 0.0197: HA GLN 16 - HN HIS+ 14 6.29 +/- 0.54 97.526% * 21.8498% (0.82 0.02 0.02) = 98.573% kept HA ASN 89 - HN HIS+ 14 13.40 +/- 0.70 1.139% * 16.2950% (0.61 0.02 0.02) = 0.858% HA2 GLY 30 - HN HIS+ 14 13.67 +/- 0.35 1.071% * 8.5922% (0.32 0.02 0.02) = 0.426% HA THR 39 - HN HIS+ 14 18.57 +/- 0.63 0.171% * 10.3556% (0.39 0.02 0.02) = 0.082% HA VAL 99 - HN HIS+ 14 24.00 +/- 0.54 0.036% * 18.2910% (0.68 0.02 0.02) = 0.030% HA TYR 83 - HN HIS+ 14 23.93 +/- 1.12 0.038% * 10.3556% (0.39 0.02 0.02) = 0.018% HA THR 61 - HN HIS+ 14 26.74 +/- 0.96 0.020% * 14.2609% (0.53 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 18 structures by 0.80 A, eliminated. Peak unassigned. Peak 644 (4.21, 8.42, 119.97 ppm): 10 chemical-shift based assignments, quality = 0.869, support = 0.632, residual support = 0.632: HA GLU- 12 - HN HIS+ 14 3.37 +/- 0.39 98.988% * 87.4571% (0.87 0.63 0.63) = 99.988% kept HA GLU- 18 - HN HIS+ 14 8.49 +/- 0.38 0.448% * 1.4584% (0.46 0.02 0.02) = 0.008% HA GLU- 10 - HN HIS+ 14 8.26 +/- 0.83 0.557% * 0.6671% (0.21 0.02 0.02) = 0.004% HA ALA 42 - HN HIS+ 14 18.84 +/- 1.05 0.004% * 1.1245% (0.35 0.02 0.02) = 0.000% HA ASP- 82 - HN HIS+ 14 24.23 +/- 1.33 0.001% * 2.7658% (0.87 0.02 0.02) = 0.000% HB3 SER 49 - HN HIS+ 14 25.09 +/- 0.83 0.001% * 1.9114% (0.60 0.02 0.02) = 0.000% HA SER 49 - HN HIS+ 14 24.98 +/- 0.69 0.001% * 1.3433% (0.42 0.02 0.02) = 0.000% HA GLU- 54 - HN HIS+ 14 28.77 +/- 0.85 0.000% * 0.6671% (0.21 0.02 0.02) = 0.000% HA GLU- 109 - HN HIS+ 14 38.43 +/- 2.40 0.000% * 1.9383% (0.61 0.02 0.02) = 0.000% HA LYS+ 108 - HN HIS+ 14 38.89 +/- 2.11 0.000% * 0.6671% (0.21 0.02 0.02) = 0.000% Reference assignment not found: HB3 HIS+ 14 - HN HIS+ 14 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 645 (3.83, 8.42, 119.97 ppm): 7 chemical-shift based assignments, quality = 0.898, support = 0.0198, residual support = 0.0198: HA2 GLY 92 - HN HIS+ 14 8.59 +/- 0.49 96.275% * 23.7580% (0.91 0.02 0.02) = 98.866% kept HD3 PRO 86 - HN HIS+ 14 19.82 +/- 1.43 0.712% * 18.8137% (0.72 0.02 0.02) = 0.579% HB3 SER 88 - HN HIS+ 14 16.10 +/- 1.24 2.563% * 3.3317% (0.13 0.02 0.02) = 0.369% HB3 SER 41 - HN HIS+ 14 22.02 +/- 0.92 0.387% * 9.2394% (0.35 0.02 0.02) = 0.155% HA LYS+ 117 - HN HIS+ 14 38.62 +/- 4.11 0.015% * 18.8137% (0.72 0.02 0.02) = 0.012% HD3 PRO 116 - HN HIS+ 14 39.43 +/- 3.29 0.012% * 20.5626% (0.79 0.02 0.02) = 0.011% HD3 PRO 112 - HN HIS+ 14 32.57 +/- 1.03 0.035% * 5.4808% (0.21 0.02 0.02) = 0.008% Reference assignment not found: HA VAL 13 - HN HIS+ 14 Distance limit 5.50 A violated in 20 structures by 3.09 A, eliminated. Peak unassigned. Peak 646 (8.12, 8.42, 119.97 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 0.0181, residual support = 0.0181: HN SER 88 - HN HIS+ 14 16.75 +/- 1.00 86.937% * 38.4321% (0.79 0.02 0.02) = 90.530% kept HN GLY 26 - HN HIS+ 14 25.97 +/- 0.47 6.580% * 44.4043% (0.91 0.02 0.02) = 7.917% HN SER 77 - HN HIS+ 14 27.34 +/- 0.99 4.860% * 9.1056% (0.19 0.02 0.02) = 1.199% HN VAL 122 - HN HIS+ 14 32.74 +/- 1.50 1.622% * 8.0580% (0.16 0.02 0.02) = 0.354% Distance limit 5.50 A violated in 20 structures by 11.25 A, eliminated. Peak unassigned. Peak 649 (8.06, 8.06, 119.92 ppm): 2 diagonal assignments: * HN ASN 15 - HN ASN 15 (0.99) kept HN MET 118 - HN MET 118 (0.95) 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 = 0.98, support = 3.37, residual support = 29.1: * QG1 VAL 80 - HN VAL 80 2.82 +/- 0.72 88.861% * 97.0995% (0.98 3.37 29.08) = 99.938% kept QG2 VAL 40 - HN VAL 80 4.98 +/- 0.91 10.615% * 0.4811% (0.82 0.02 0.02) = 0.059% QD1 LEU 67 - HN VAL 80 7.92 +/- 0.59 0.424% * 0.3957% (0.67 0.02 0.02) = 0.002% QG2 VAL 87 - HN VAL 80 12.07 +/- 1.24 0.039% * 0.4811% (0.82 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 80 16.32 +/- 4.21 0.021% * 0.4811% (0.82 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 80 13.00 +/- 0.82 0.016% * 0.4402% (0.75 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 80 13.56 +/- 1.82 0.020% * 0.1282% (0.22 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 80 16.89 +/- 0.62 0.004% * 0.1436% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 80 21.43 +/- 4.47 0.001% * 0.3494% (0.59 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 657 (8.58, 8.59, 119.88 ppm): 1 diagonal assignment: * HN VAL 80 - HN VAL 80 (0.93) kept Peak 658 (5.35, 8.59, 119.88 ppm): 1 chemical-shift based assignment, quality = 0.439, support = 3.15, residual support = 19.8: O HA THR 79 - HN VAL 80 2.53 +/- 0.03 100.000% *100.0000% (0.44 3.15 19.81) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 659 (2.25, 8.59, 119.88 ppm): 19 chemical-shift based assignments, quality = 0.477, support = 4.42, residual support = 29.1: * O HB VAL 80 - HN VAL 80 2.67 +/- 0.57 99.938% * 91.0305% (0.48 4.42 29.08) = 100.000% kept HB3 PRO 35 - HN VAL 80 11.90 +/- 0.99 0.026% * 0.7736% (0.90 0.02 0.02) = 0.000% HG3 GLU- 75 - HN VAL 80 13.58 +/- 1.06 0.010% * 0.3477% (0.40 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 80 16.03 +/- 0.88 0.004% * 0.8368% (0.97 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 80 17.15 +/- 1.37 0.004% * 0.5408% (0.63 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 80 16.73 +/- 1.24 0.004% * 0.2807% (0.33 0.02 0.02) = 0.000% HB3 ASN 15 - HN VAL 80 19.81 +/- 1.32 0.001% * 0.8000% (0.93 0.02 0.02) = 0.000% HG3 GLU- 10 - HN VAL 80 20.93 +/- 3.26 0.001% * 0.7064% (0.82 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 80 17.50 +/- 0.93 0.002% * 0.2551% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN VAL 80 21.41 +/- 3.93 0.002% * 0.3477% (0.40 0.02 0.02) = 0.000% HG3 GLU- 18 - HN VAL 80 16.36 +/- 1.12 0.004% * 0.1305% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 80 21.12 +/- 0.90 0.001% * 0.3675% (0.43 0.02 0.02) = 0.000% HG3 GLU- 54 - HN VAL 80 24.79 +/- 1.41 0.000% * 0.7064% (0.82 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 80 20.37 +/- 1.31 0.001% * 0.1883% (0.22 0.02 0.02) = 0.000% HG2 GLU- 56 - HN VAL 80 26.90 +/- 1.77 0.000% * 0.7336% (0.85 0.02 0.02) = 0.000% HG3 GLU- 56 - HN VAL 80 27.10 +/- 1.94 0.000% * 0.6463% (0.75 0.02 0.02) = 0.000% HG3 GLU- 107 - HN VAL 80 29.54 +/- 2.24 0.000% * 0.7585% (0.88 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 80 24.79 +/- 0.85 0.000% * 0.2885% (0.33 0.02 0.02) = 0.000% HG3 GLU- 109 - HN VAL 80 26.16 +/- 2.35 0.000% * 0.2610% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 660 (4.49, 8.59, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 4.21, residual support = 19.8: HB THR 79 - HN VAL 80 3.68 +/- 0.45 99.295% * 97.5799% (0.78 4.21 19.81) = 99.996% kept HA SER 77 - HN VAL 80 8.78 +/- 0.36 0.626% * 0.5778% (0.98 0.02 0.02) = 0.004% HA CYS 123 - HN VAL 80 18.77 +/- 2.29 0.010% * 0.5778% (0.98 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 80 17.13 +/- 0.97 0.013% * 0.4205% (0.71 0.02 0.02) = 0.000% HA MET 126 - HN VAL 80 22.88 +/- 6.54 0.016% * 0.3047% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN VAL 80 14.72 +/- 1.28 0.033% * 0.1444% (0.24 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 80 19.43 +/- 0.66 0.006% * 0.1975% (0.33 0.02 0.02) = 0.000% HA GLN 102 - HN VAL 80 22.65 +/- 0.92 0.002% * 0.1975% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 661 (3.43, 8.59, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.334, support = 4.5, residual support = 29.1: O HA VAL 80 - HN VAL 80 2.76 +/- 0.01 98.369% * 97.2028% (0.33 4.50 29.08) = 99.992% kept HA VAL 40 - HN VAL 80 5.68 +/- 0.66 1.616% * 0.4749% (0.37 0.02 0.02) = 0.008% HA VAL 62 - HN VAL 80 12.60 +/- 0.97 0.012% * 1.0569% (0.82 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 80 16.18 +/- 0.76 0.003% * 1.2654% (0.98 0.02 0.02) = 0.000% Reference assignment not found: HB THR 79 - HN VAL 80 Distance limit 5.50 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 = 4.66, residual support = 19.8: * QG2 THR 79 - HN VAL 80 3.26 +/- 0.15 99.776% * 99.4180% (0.71 4.66 19.81) = 99.999% kept QG2 THR 95 - HN VAL 80 9.43 +/- 0.98 0.215% * 0.4912% (0.82 0.02 0.02) = 0.001% QG2 THR 61 - HN VAL 80 15.76 +/- 0.96 0.009% * 0.0907% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 663 (8.24, 8.59, 119.88 ppm): 11 chemical-shift based assignments, quality = 0.961, support = 5.89, residual support = 23.5: * T HN LYS+ 81 - HN VAL 80 2.72 +/- 0.04 99.973% * 97.9292% (0.96 5.89 23.47) = 100.000% kept HN LEU 67 - HN VAL 80 11.40 +/- 0.66 0.020% * 0.3328% (0.96 0.02 0.02) = 0.000% HN SER 49 - HN VAL 80 17.41 +/- 0.67 0.002% * 0.2718% (0.78 0.02 0.02) = 0.000% HN GLU- 12 - HN VAL 80 19.99 +/- 2.50 0.001% * 0.3395% (0.98 0.02 0.02) = 0.000% HN ASP- 115 - HN VAL 80 20.29 +/- 2.45 0.001% * 0.2196% (0.63 0.02 0.02) = 0.000% HN VAL 94 - HN VAL 80 18.02 +/- 1.14 0.001% * 0.0944% (0.27 0.02 0.02) = 0.000% HN GLY 58 - HN VAL 80 22.28 +/- 1.06 0.000% * 0.3134% (0.90 0.02 0.02) = 0.000% HN GLN 16 - HN VAL 80 19.10 +/- 1.08 0.001% * 0.1158% (0.33 0.02 0.02) = 0.000% HN ALA 11 - HN VAL 80 20.07 +/- 1.56 0.001% * 0.0524% (0.15 0.02 0.02) = 0.000% T HN THR 106 - HN VAL 80 30.08 +/- 2.16 0.000% * 0.2465% (0.71 0.02 0.02) = 0.000% HN VAL 105 - HN VAL 80 27.41 +/- 1.32 0.000% * 0.0847% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.13, residual support = 17.7: O HA SER 69 - HN SER 69 2.91 +/- 0.01 99.296% * 95.6192% (0.31 3.13 17.72) = 99.991% kept HA MET 97 - HN SER 69 7.57 +/- 0.66 0.378% * 1.3706% (0.69 0.02 0.02) = 0.005% HA HIS+ 98 - HN SER 69 7.69 +/- 0.50 0.317% * 1.0199% (0.51 0.02 0.02) = 0.003% HA ILE 101 - HN SER 69 14.00 +/- 0.64 0.008% * 0.5573% (0.28 0.02 0.02) = 0.000% HA ALA 33 - HN SER 69 20.56 +/- 0.80 0.001% * 1.4329% (0.72 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 666 (0.67, 8.80, 119.98 ppm): 7 chemical-shift based assignments, quality = 0.483, support = 3.7, residual support = 8.78: QG2 ILE 68 - HN SER 69 2.40 +/- 0.30 99.981% * 96.4522% (0.48 3.70 8.78) = 100.000% kept QD1 ILE 19 - HN SER 69 12.68 +/- 0.74 0.006% * 0.4563% (0.42 0.02 0.02) = 0.000% HG12 ILE 19 - HN SER 69 13.52 +/- 1.00 0.004% * 0.5537% (0.51 0.02 0.02) = 0.000% QG2 VAL 94 - HN SER 69 14.34 +/- 1.15 0.003% * 0.5214% (0.48 0.02 0.02) = 0.000% QG1 VAL 62 - HN SER 69 15.91 +/- 1.55 0.002% * 0.8060% (0.75 0.02 0.02) = 0.000% QG2 ILE 101 - HN SER 69 14.00 +/- 0.50 0.003% * 0.4222% (0.39 0.02 0.02) = 0.000% QG2 ILE 48 - HN SER 69 16.81 +/- 1.17 0.001% * 0.7882% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 667 (3.70, 8.80, 119.98 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 2.58, residual support = 17.7: O HB3 SER 69 - HN SER 69 3.11 +/- 0.33 99.986% * 98.0992% (0.72 2.58 17.72) = 100.000% kept HA LYS+ 81 - HN SER 69 15.03 +/- 0.89 0.010% * 0.7722% (0.73 0.02 0.02) = 0.000% HB2 TRP 51 - HN SER 69 18.59 +/- 0.79 0.003% * 0.7452% (0.71 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 69 21.44 +/- 1.03 0.001% * 0.3834% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 668 (0.91, 8.80, 119.98 ppm): 13 chemical-shift based assignments, quality = 0.479, support = 4.69, residual support = 8.71: HG12 ILE 68 - HN SER 69 4.84 +/- 0.66 40.765% * 95.4949% (0.48 4.72 8.78) = 99.233% kept QD1 LEU 67 - HN SER 69 4.54 +/- 0.44 54.650% * 0.5220% (0.62 0.02 0.02) = 0.727% HB2 ARG+ 84 - HN SER 69 7.94 +/- 0.96 2.326% * 0.2569% (0.31 0.02 5.67) = 0.015% QG2 VAL 40 - HN SER 69 9.34 +/- 0.87 0.788% * 0.4293% (0.51 0.02 0.02) = 0.009% QG2 VAL 87 - HN SER 69 10.28 +/- 0.96 0.455% * 0.4293% (0.51 0.02 0.02) = 0.005% QG2 VAL 80 - HN SER 69 11.62 +/- 1.39 0.252% * 0.5220% (0.62 0.02 0.02) = 0.003% HG3 LYS+ 110 - HN SER 69 12.70 +/- 2.09 0.237% * 0.4538% (0.54 0.02 0.02) = 0.003% QG1 VAL 47 - HN SER 69 11.53 +/- 0.82 0.224% * 0.4776% (0.57 0.02 0.02) = 0.003% QG1 VAL 80 - HN SER 69 11.73 +/- 0.83 0.186% * 0.2132% (0.25 0.02 0.02) = 0.001% QD1 LEU 17 - HN SER 69 13.80 +/- 0.84 0.073% * 0.2132% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN SER 69 20.99 +/- 2.26 0.008% * 0.5605% (0.67 0.02 0.02) = 0.000% QG1 VAL 105 - HN SER 69 17.10 +/- 1.26 0.020% * 0.1929% (0.23 0.02 0.02) = 0.000% QG2 VAL 105 - HN SER 69 17.81 +/- 1.33 0.016% * 0.2345% (0.28 0.02 0.02) = 0.000% Reference assignment not found: HG13 ILE 68 - HN SER 69 Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 669 (7.95, 8.80, 119.98 ppm): 1 chemical-shift based assignment, quality = 0.72, support = 0.987, residual support = 1.97: T HN LYS+ 72 - HN SER 69 2.80 +/- 0.27 100.000% *100.0000% (0.72 0.99 1.97) = 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 = 0.0779, support = 0.0135, residual support = 0.0135: HA LYS+ 44 - HN SER 69 14.25 +/- 1.03 92.149% * 15.1014% (0.12 0.02 0.02) = 67.614% kept HA1 GLY 30 - HN SER 69 21.83 +/- 0.76 7.851% * 84.8986% (0.65 0.02 0.02) = 32.386% Reference assignment not found: HB3 SER 69 - HN SER 69 Distance limit 5.50 A violated in 20 structures by 8.75 A, eliminated. Peak unassigned. Peak 671 (0.45, 8.80, 119.98 ppm): 2 chemical-shift based assignments, quality = 0.623, support = 3.87, residual support = 35.5: QD2 LEU 74 - HN SER 69 2.02 +/- 0.34 99.994% * 99.8776% (0.62 3.87 35.54) = 100.000% kept QD2 LEU 43 - HN SER 69 11.96 +/- 1.80 0.006% * 0.1224% (0.15 0.02 0.02) = 0.000% Reference assignment not found: QG2 ILE 68 - HN SER 69 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): 8 chemical-shift based assignments, quality = 0.523, support = 3.44, residual support = 19.2: * O HB3 LYS+ 63 - HN LYS+ 63 2.68 +/- 0.38 88.697% * 95.0588% (0.52 3.44 19.19) = 99.870% kept HG3 LYS+ 63 - HN LYS+ 63 3.94 +/- 0.43 11.297% * 0.9697% (0.92 0.02 19.19) = 0.130% HG3 ARG+ 53 - HN LYS+ 63 14.48 +/- 0.84 0.004% * 1.0412% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 63 20.32 +/- 2.75 0.001% * 0.5527% (0.52 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 63 22.16 +/- 1.02 0.000% * 0.9937% (0.94 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 63 23.25 +/- 0.81 0.000% * 0.9421% (0.89 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN LYS+ 63 21.50 +/- 1.67 0.000% * 0.2079% (0.20 0.02 0.02) = 0.000% HB2 LEU 17 - HN LYS+ 63 24.49 +/- 1.05 0.000% * 0.2339% (0.22 0.02 0.02) = 0.000% Distance limit 4.89 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 = 3.67, residual support = 19.2: * O HA LYS+ 63 - HN LYS+ 63 2.76 +/- 0.08 99.880% * 92.8571% (0.22 3.67 19.19) = 99.998% kept HB2 SER 49 - HN LYS+ 63 9.99 +/- 0.95 0.061% * 1.6513% (0.72 0.02 0.02) = 0.001% HB3 SER 49 - HN LYS+ 63 9.87 +/- 0.77 0.056% * 1.2671% (0.55 0.02 0.02) = 0.001% HB THR 38 - HN LYS+ 63 17.24 +/- 0.79 0.002% * 1.1069% (0.48 0.02 0.02) = 0.000% HA VAL 125 - HN LYS+ 63 24.44 +/- 4.06 0.001% * 1.4711% (0.64 0.02 0.02) = 0.000% HA THR 24 - HN LYS+ 63 22.72 +/- 1.20 0.000% * 1.1964% (0.52 0.02 0.02) = 0.000% HA ALA 70 - HN LYS+ 63 23.68 +/- 0.73 0.000% * 0.4500% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.81, residual support = 21.4: * T HN GLU- 64 - HN LYS+ 63 2.94 +/- 0.26 99.987% * 99.9262% (0.92 5.81 21.35) = 100.000% kept HE22 GLN 102 - HN LYS+ 63 14.95 +/- 1.91 0.013% * 0.0738% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.95, 7.83, 119.35 ppm): 11 chemical-shift based assignments, quality = 0.941, support = 4.48, residual support = 26.5: * QG2 VAL 62 - HN LYS+ 63 3.88 +/- 0.05 99.695% * 97.2917% (0.94 4.48 26.46) = 99.999% kept QG2 VAL 99 - HN LYS+ 63 12.86 +/- 1.08 0.089% * 0.3832% (0.83 0.02 0.02) = 0.000% QG2 ILE 29 - HN LYS+ 63 14.45 +/- 0.65 0.040% * 0.4578% (0.99 0.02 0.02) = 0.000% QG2 VAL 73 - HN LYS+ 63 15.37 +/- 0.67 0.027% * 0.4547% (0.99 0.02 0.02) = 0.000% QG2 VAL 105 - HN LYS+ 63 16.57 +/- 2.42 0.037% * 0.2597% (0.56 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 63 16.02 +/- 1.74 0.027% * 0.2968% (0.64 0.02 0.02) = 0.000% QG2 VAL 80 - HN LYS+ 63 13.91 +/- 1.07 0.053% * 0.0803% (0.17 0.02 0.02) = 0.000% QD1 LEU 17 - HN LYS+ 63 18.72 +/- 0.76 0.008% * 0.2783% (0.60 0.02 0.02) = 0.000% HG12 ILE 68 - HN LYS+ 63 16.91 +/- 0.77 0.015% * 0.1416% (0.31 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 63 22.46 +/- 1.34 0.003% * 0.2414% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LYS+ 63 21.11 +/- 2.18 0.005% * 0.1144% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.25, residual support = 6.92: * HB THR 61 - HN LYS+ 63 3.66 +/- 0.31 97.543% * 97.8155% (0.76 3.25 6.93) = 99.990% kept HA LYS+ 60 - HN LYS+ 63 6.95 +/- 0.27 2.422% * 0.3836% (0.48 0.02 0.02) = 0.010% HA TRP 51 - HN LYS+ 63 15.13 +/- 0.59 0.024% * 0.4146% (0.52 0.02 0.02) = 0.000% HA2 GLY 26 - HN LYS+ 63 20.67 +/- 1.50 0.004% * 0.6836% (0.86 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 63 19.38 +/- 0.87 0.005% * 0.2958% (0.37 0.02 0.02) = 0.000% HA SER 27 - HN LYS+ 63 23.84 +/- 1.10 0.002% * 0.2688% (0.34 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 63 30.59 +/- 0.98 0.000% * 0.1380% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 680 (2.04, 7.83, 119.35 ppm): 16 chemical-shift based assignments, quality = 0.256, support = 2.5, residual support = 21.3: HG3 GLU- 64 - HN LYS+ 63 4.32 +/- 0.39 97.627% * 79.5521% (0.26 2.50 21.35) = 99.955% kept HB3 GLU- 45 - HN LYS+ 63 10.19 +/- 0.48 0.691% * 2.0620% (0.83 0.02 0.02) = 0.018% HB2 GLU- 45 - HN LYS+ 63 10.27 +/- 0.52 0.654% * 1.7926% (0.72 0.02 0.02) = 0.015% HG2 PRO 116 - HN LYS+ 63 15.85 +/- 5.09 0.309% * 0.9265% (0.37 0.02 0.02) = 0.004% HB3 GLU- 75 - HN LYS+ 63 13.31 +/- 0.63 0.134% * 1.4843% (0.60 0.02 0.02) = 0.003% HB3 GLU- 54 - HN LYS+ 63 15.59 +/- 1.60 0.061% * 1.9768% (0.80 0.02 0.02) = 0.002% HA1 GLY 58 - HN LYS+ 63 11.36 +/- 0.60 0.355% * 0.3341% (0.13 0.02 0.02) = 0.002% HG2 PRO 112 - HN LYS+ 63 15.93 +/- 0.71 0.045% * 1.6100% (0.65 0.02 0.02) = 0.001% HG3 PRO 112 - HN LYS+ 63 14.82 +/- 1.03 0.074% * 0.4323% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN LYS+ 63 20.13 +/- 1.72 0.012% * 2.4632% (0.99 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 63 20.85 +/- 0.86 0.009% * 1.4973% (0.60 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 63 23.16 +/- 1.97 0.005% * 2.3353% (0.94 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 63 20.67 +/- 2.45 0.011% * 1.0149% (0.41 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 63 22.89 +/- 0.91 0.005% * 0.4886% (0.20 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 63 22.14 +/- 1.19 0.006% * 0.3341% (0.13 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 63 33.13 +/- 2.38 0.001% * 1.6958% (0.68 0.02 0.02) = 0.000% Reference assignment not found: HB VAL 62 - HN LYS+ 63 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.44, 7.83, 119.35 ppm): 11 chemical-shift based assignments, quality = 0.218, support = 0.0142, residual support = 0.0142: HG13 ILE 48 - HN LYS+ 63 5.83 +/- 0.85 81.518% * 4.1628% (0.31 0.02 0.02) = 70.942% kept HG3 LYS+ 60 - HN LYS+ 63 8.57 +/- 0.64 10.810% * 6.5650% (0.48 0.02 0.02) = 14.836% HD3 LYS+ 44 - HN LYS+ 63 9.86 +/- 1.17 4.118% * 8.1805% (0.60 0.02 0.02) = 7.043% QG2 THR 38 - HN LYS+ 63 12.86 +/- 0.74 0.908% * 10.7998% (0.80 0.02 0.02) = 2.050% HG3 LYS+ 113 - HN LYS+ 63 16.30 +/- 3.26 0.626% * 13.0162% (0.96 0.02 0.02) = 1.705% HG2 PRO 59 - HN LYS+ 63 12.13 +/- 0.65 1.189% * 6.5650% (0.48 0.02 0.02) = 1.632% HD3 LYS+ 113 - HN LYS+ 63 16.13 +/- 3.07 0.585% * 12.0958% (0.89 0.02 0.02) = 1.479% HG3 LYS+ 55 - HN LYS+ 63 20.18 +/- 0.93 0.059% * 12.4504% (0.92 0.02 0.02) = 0.153% QB ALA 37 - HN LYS+ 63 17.09 +/- 0.66 0.162% * 3.0027% (0.22 0.02 0.02) = 0.101% QB ALA 91 - HN LYS+ 63 24.58 +/- 1.19 0.017% * 9.7938% (0.72 0.02 0.02) = 0.036% HG LEU 90 - HN LYS+ 63 28.33 +/- 1.74 0.008% * 13.3680% (0.99 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 13 structures by 0.55 A, eliminated. Peak unassigned. Peak 682 (8.74, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 6.27, residual support = 26.5: * T HN VAL 62 - HN LYS+ 63 2.75 +/- 0.07 99.994% * 98.8945% (0.64 6.27 26.46) = 100.000% kept HN ILE 101 - HN LYS+ 63 15.94 +/- 0.95 0.003% * 0.4499% (0.92 0.02 0.02) = 0.000% T HN GLU- 56 - HN LYS+ 63 16.33 +/- 0.81 0.002% * 0.4371% (0.89 0.02 0.02) = 0.000% HN PHE 34 - HN LYS+ 63 21.34 +/- 1.03 0.000% * 0.2185% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.95, residual support = 26.5: * O HA VAL 62 - HN LYS+ 63 3.57 +/- 0.04 97.846% * 99.1619% (0.68 4.95 26.46) = 99.988% kept HA ILE 48 - HN LYS+ 63 7.04 +/- 0.75 2.078% * 0.5628% (0.96 0.02 0.02) = 0.012% HA VAL 40 - HN LYS+ 63 12.24 +/- 0.81 0.065% * 0.1454% (0.25 0.02 0.02) = 0.000% HA VAL 80 - HN LYS+ 63 16.32 +/- 0.91 0.011% * 0.1298% (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 = 3.07, residual support = 47.4: * QD PHE 34 - HN PHE 34 2.95 +/- 0.38 93.682% * 97.3541% (0.90 3.07 47.44) = 99.978% kept QE PHE 34 - HN PHE 34 4.86 +/- 0.35 5.193% * 0.3169% (0.45 0.02 47.44) = 0.018% HZ PHE 34 - HN PHE 34 6.39 +/- 0.42 1.104% * 0.3169% (0.45 0.02 47.44) = 0.004% HN VAL 47 - HN PHE 34 13.87 +/- 0.70 0.011% * 0.6687% (0.94 0.02 0.02) = 0.000% HN ARG+ 84 - HN PHE 34 16.86 +/- 1.23 0.004% * 0.6822% (0.96 0.02 0.02) = 0.000% HN ILE 48 - HN PHE 34 15.89 +/- 0.68 0.005% * 0.3441% (0.49 0.02 0.02) = 0.000% HZ2 TRP 51 - HN PHE 34 19.51 +/- 0.55 0.001% * 0.3169% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 686 (4.91, 8.76, 119.28 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 40.3: HA ILE 19 - HN PHE 34 7.08 +/- 0.27 100.000% *100.0000% (0.15 0.02 40.32) = 100.000% kept Reference assignment not found: HA ALA 33 - HN PHE 34 Distance limit 5.39 A violated in 20 structures by 1.69 A, eliminated. Peak unassigned. Peak 687 (2.60, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.8, support = 4.07, residual support = 47.4: * O HB2 PHE 34 - HN PHE 34 3.01 +/- 0.56 99.976% * 98.3616% (0.80 4.07 47.44) = 100.000% kept HE2 LYS+ 20 - HN PHE 34 13.45 +/- 0.59 0.021% * 0.2480% (0.41 0.02 0.02) = 0.000% HA1 GLY 58 - HN PHE 34 21.98 +/- 1.26 0.001% * 0.5977% (0.99 0.02 0.02) = 0.000% HG2 MET 118 - HN PHE 34 30.33 +/- 3.35 0.000% * 0.5410% (0.90 0.02 0.02) = 0.000% HB2 ASP- 25 - HN PHE 34 24.31 +/- 1.03 0.001% * 0.1504% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HN PHE 34 24.80 +/- 0.73 0.000% * 0.1012% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.33, residual support = 8.89: * QB ALA 33 - HN PHE 34 3.22 +/- 0.15 99.460% * 97.0489% (0.57 3.33 8.89) = 99.995% kept HG3 LYS+ 32 - HN PHE 34 7.86 +/- 0.29 0.513% * 1.0194% (0.99 0.02 29.21) = 0.005% QG2 THR 79 - HN PHE 34 13.18 +/- 0.93 0.024% * 0.1587% (0.15 0.02 0.02) = 0.000% QG2 THR 61 - HN PHE 34 19.50 +/- 0.78 0.002% * 0.7468% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN PHE 34 25.67 +/- 1.17 0.000% * 1.0262% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 689 (5.01, 8.76, 119.28 ppm): 3 chemical-shift based assignments, quality = 0.68, support = 0.0198, residual support = 0.0198: HA PRO 31 - HN PHE 34 7.90 +/- 0.31 98.746% * 39.7246% (0.69 0.02 0.02) = 99.185% kept HA ILE 68 - HN PHE 34 19.71 +/- 0.80 0.430% * 44.1962% (0.76 0.02 0.02) = 0.480% HA SER 69 - HN PHE 34 17.71 +/- 0.87 0.824% * 16.0792% (0.28 0.02 0.02) = 0.335% Reference assignment not found: HA PHE 34 - HN PHE 34 Distance limit 5.50 A violated in 20 structures by 2.40 A, eliminated. Peak unassigned. Peak 690 (3.15, 8.76, 119.28 ppm): 8 chemical-shift based assignments, quality = 0.606, support = 4.07, residual support = 47.4: * O HB3 PHE 34 - HN PHE 34 3.15 +/- 0.61 99.986% * 97.4245% (0.61 4.07 47.44) = 100.000% kept HB3 HIS+ 98 - HN PHE 34 18.84 +/- 0.65 0.003% * 0.6842% (0.87 0.02 0.02) = 0.000% HD3 ARG+ 84 - HN PHE 34 18.87 +/- 2.28 0.007% * 0.2434% (0.31 0.02 0.02) = 0.000% HD2 ARG+ 53 - HN PHE 34 21.43 +/- 1.54 0.002% * 0.7612% (0.96 0.02 0.02) = 0.000% HA1 GLY 58 - HN PHE 34 21.98 +/- 1.26 0.001% * 0.1806% (0.23 0.02 0.02) = 0.000% HE3 LYS+ 72 - HN PHE 34 25.76 +/- 1.36 0.001% * 0.2193% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN PHE 34 33.94 +/- 4.47 0.000% * 0.2434% (0.31 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN PHE 34 33.77 +/- 3.98 0.000% * 0.2434% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 691 (8.98, 8.76, 119.28 ppm): 3 chemical-shift based assignments, quality = 0.595, support = 0.595, residual support = 26.8: T HN ILE 19 - HN PHE 34 4.95 +/- 0.30 38.688% * 75.0740% (0.90 0.89 40.32) = 66.473% kept T HN LEU 17 - HN PHE 34 4.54 +/- 0.36 61.183% * 23.9412% (0.34 0.75 0.25) = 33.524% HN MET 97 - HN PHE 34 12.72 +/- 0.36 0.128% * 0.9847% (0.53 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 692 (4.73, 8.18, 119.35 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 THR 39 - HN ASN 119 19.20 +/- 2.97 34.460% * 19.1760% (0.62 0.02 0.02) = 42.649% HA THR 61 - HN ASN 119 20.11 +/- 3.03 27.349% * 14.6874% (0.48 0.02 0.02) = 25.926% HA VAL 99 - HN ASN 119 19.27 +/- 1.86 31.198% * 10.4773% (0.34 0.02 0.02) = 21.097% HA LYS+ 20 - HN ASN 119 26.50 +/- 2.40 4.489% * 27.3636% (0.89 0.02 0.02) = 7.929% HA2 GLY 30 - HN ASN 119 32.22 +/- 2.29 1.374% * 21.3345% (0.69 0.02 0.02) = 1.892% HA GLN 16 - HN ASN 119 33.70 +/- 2.94 1.130% * 6.9610% (0.23 0.02 0.02) = 0.508% Peak unassigned. Peak 693 (1.71, 8.18, 119.35 ppm): 3 chemical-shift based assignments, quality = 0.244, support = 0.0144, residual support = 0.0144: HG13 ILE 19 - HN ASN 119 24.11 +/- 2.91 78.096% * 25.8108% (0.34 0.02 0.02) = 71.946% kept HB2 GLN 16 - HN ASN 119 33.81 +/- 3.02 10.214% * 55.0681% (0.72 0.02 0.02) = 20.076% HD3 LYS+ 55 - HN ASN 119 34.26 +/- 2.86 11.690% * 19.1211% (0.25 0.02 0.02) = 7.978% Distance limit 5.50 A violated in 20 structures by 18.61 A, eliminated. Peak unassigned. Peak 694 (2.78, 8.18, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 2.46, residual support = 10.5: O HB2 ASN 119 - HN ASN 119 3.55 +/- 0.42 99.996% * 98.8499% (0.83 2.46 10.48) = 100.000% kept HA1 GLY 58 - HN ASN 119 24.56 +/- 2.45 0.002% * 0.7834% (0.81 0.02 0.02) = 0.000% HA2 GLY 58 - HN ASN 119 24.04 +/- 2.56 0.002% * 0.1941% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASN 119 31.15 +/- 2.71 0.000% * 0.1725% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 695 (4.65, 8.18, 119.35 ppm): 2 chemical-shift based assignments, quality = 0.621, support = 1.88, residual support = 4.09: HA LYS+ 120 - HN ASN 119 4.25 +/- 0.14 99.737% * 99.6940% (0.62 1.88 4.09) = 99.999% kept HA TYR 83 - HN ASN 119 13.89 +/- 3.32 0.263% * 0.3060% (0.18 0.02 0.02) = 0.001% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 696 (8.18, 8.18, 119.35 ppm): 1 diagonal assignment: HN ASN 119 - HN ASN 119 (0.62) kept Peak 697 (1.88, 8.18, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.903, support = 1.27, residual support = 4.08: HG3 LYS+ 120 - HN ASN 119 4.12 +/- 0.67 93.231% * 94.1884% (0.90 1.27 4.09) = 99.956% kept HB3 CYS 123 - HN ASN 119 11.62 +/- 2.38 3.143% * 0.7198% (0.44 0.02 0.02) = 0.026% HB2 PRO 112 - HN ASN 119 8.50 +/- 1.00 2.130% * 0.5388% (0.33 0.02 0.02) = 0.013% HG2 PRO 112 - HN ASN 119 9.77 +/- 1.09 1.290% * 0.3377% (0.21 0.02 0.02) = 0.005% HB3 LYS+ 72 - HN ASN 119 14.21 +/- 2.52 0.145% * 0.2590% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ASN 119 18.01 +/- 3.00 0.037% * 0.2282% (0.14 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASN 119 19.07 +/- 2.09 0.016% * 0.2282% (0.14 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ASN 119 26.43 +/- 2.33 0.002% * 0.5045% (0.31 0.02 0.02) = 0.000% HB2 PRO 104 - HN ASN 119 24.59 +/- 3.57 0.004% * 0.2927% (0.18 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ASN 119 30.70 +/- 2.75 0.001% * 1.0739% (0.66 0.02 0.02) = 0.000% HB3 GLN 16 - HN ASN 119 32.31 +/- 2.99 0.001% * 1.0739% (0.66 0.02 0.02) = 0.000% HB VAL 94 - HN ASN 119 29.76 +/- 2.47 0.001% * 0.5550% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.25, 8.18, 119.35 ppm): 20 chemical-shift based assignments, quality = 0.172, support = 0.0111, residual support = 0.0111: HB3 LYS+ 117 - HN ASN 119 6.59 +/- 1.04 61.776% * 3.0120% (0.31 0.02 0.02) = 55.683% kept HG2 PRO 112 - HN ASN 119 9.77 +/- 1.09 7.251% * 8.7491% (0.90 0.02 0.02) = 18.986% HB3 PRO 112 - HN ASN 119 8.59 +/- 0.95 15.412% * 2.1626% (0.22 0.02 0.02) = 9.974% HG3 GLU- 75 - HN ASN 119 9.97 +/- 1.95 9.671% * 3.0120% (0.31 0.02 0.02) = 8.717% HG3 GLU- 109 - HN ASN 119 17.57 +/- 3.43 3.398% * 3.3140% (0.34 0.02 0.02) = 3.370% HG2 GLU- 64 - HN ASN 119 15.92 +/- 3.23 1.017% * 5.8112% (0.59 0.02 0.02) = 1.768% HG3 GLU- 64 - HN ASN 119 16.27 +/- 3.15 0.794% * 3.0598% (0.31 0.02 0.02) = 0.727% HG3 GLN 102 - HN ASN 119 17.45 +/- 2.07 0.295% * 2.4551% (0.25 0.02 0.02) = 0.216% HB VAL 80 - HN ASN 119 19.22 +/- 3.31 0.186% * 3.6301% (0.37 0.02 0.02) = 0.202% HG3 GLU- 107 - HN ASN 119 21.62 +/- 3.82 0.089% * 7.3755% (0.75 0.02 0.02) = 0.197% HA1 GLY 58 - HN ASN 119 24.56 +/- 2.45 0.032% * 3.8037% (0.39 0.02 0.02) = 0.037% HG3 GLU- 54 - HN ASN 119 27.47 +/- 2.32 0.015% * 6.7482% (0.69 0.02 0.02) = 0.030% HB3 PRO 35 - HN ASN 119 28.92 +/- 3.52 0.012% * 8.0258% (0.82 0.02 0.02) = 0.030% HG2 GLU- 56 - HN ASN 119 32.00 +/- 2.55 0.006% * 8.1512% (0.83 0.02 0.02) = 0.016% HG3 GLU- 56 - HN ASN 119 32.28 +/- 2.36 0.006% * 7.3755% (0.75 0.02 0.02) = 0.012% HB3 ASN 15 - HN ASN 119 34.59 +/- 2.81 0.004% * 8.6552% (0.89 0.02 0.02) = 0.010% HB2 GLU- 50 - HN ASN 119 26.47 +/- 2.92 0.020% * 1.3624% (0.14 0.02 0.02) = 0.008% HG3 GLU- 10 - HN ASN 119 36.50 +/- 3.23 0.003% * 7.9190% (0.81 0.02 0.02) = 0.007% HB3 PRO 52 - HN ASN 119 32.13 +/- 2.49 0.006% * 3.6301% (0.37 0.02 0.02) = 0.006% HG3 GLU- 18 - HN ASN 119 31.31 +/- 2.75 0.007% * 1.7475% (0.18 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 17 structures by 1.22 A, eliminated. Peak unassigned. Peak 699 (2.08, 8.18, 119.35 ppm): 15 chemical-shift based assignments, quality = 0.438, support = 0.993, residual support = 0.765: HB2 MET 118 - HN ASN 119 3.31 +/- 0.87 92.019% * 74.2858% (0.44 1.00 0.77) = 99.655% kept HB3 LYS+ 120 - HN ASN 119 5.89 +/- 0.65 6.606% * 3.0648% (0.90 0.02 4.09) = 0.295% HB3 GLU- 75 - HN ASN 119 10.20 +/- 1.39 0.560% * 2.9019% (0.86 0.02 0.02) = 0.024% HG2 PRO 112 - HN ASN 119 9.77 +/- 1.09 0.610% * 2.3502% (0.69 0.02 0.02) = 0.021% HD3 LYS+ 110 - HN ASN 119 16.83 +/- 2.60 0.030% * 2.4541% (0.72 0.02 0.02) = 0.001% HB2 LYS+ 110 - HN ASN 119 16.32 +/- 2.29 0.032% * 2.2255% (0.66 0.02 0.02) = 0.001% HG3 GLU- 64 - HN ASN 119 16.27 +/- 3.15 0.029% * 1.7224% (0.51 0.02 0.02) = 0.001% HB VAL 125 - HN ASN 119 16.22 +/- 2.49 0.024% * 1.9826% (0.58 0.02 0.02) = 0.001% HB VAL 65 - HN ASN 119 15.64 +/- 2.70 0.032% * 0.9459% (0.28 0.02 0.02) = 0.000% HB VAL 62 - HN ASN 119 18.31 +/- 3.28 0.011% * 2.6585% (0.78 0.02 0.02) = 0.000% HG2 GLU- 64 - HN ASN 119 15.92 +/- 3.23 0.041% * 0.6606% (0.19 0.02 0.02) = 0.000% HB ILE 101 - HN ASN 119 23.35 +/- 1.64 0.002% * 2.8991% (0.85 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ASN 119 23.80 +/- 3.05 0.002% * 0.6065% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 119 24.56 +/- 2.45 0.001% * 0.5332% (0.16 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASN 119 28.92 +/- 3.52 0.001% * 0.7089% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 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. 20 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 110 - HN THR 106 13.04 +/- 1.13 28.080% * 5.1183% (0.48 0.02 0.02) = 34.629% HD2 PRO 59 - HN THR 106 15.48 +/- 1.68 12.122% * 6.3778% (0.60 0.02 0.02) = 18.628% HB2 SER 88 - HN LYS+ 81 13.83 +/- 2.76 29.460% * 1.5401% (0.14 0.02 0.02) = 10.932% HA LYS+ 63 - HN LYS+ 81 16.58 +/- 1.43 6.977% * 3.9164% (0.37 0.02 0.02) = 6.583% HA THR 46 - HN LYS+ 81 18.78 +/- 0.66 3.024% * 6.3857% (0.60 0.02 0.02) = 4.653% HA ARG+ 53 - HN THR 106 20.12 +/- 1.77 2.284% * 8.0360% (0.75 0.02 0.02) = 4.422% HA ALA 70 - HN LYS+ 81 17.99 +/- 1.00 3.887% * 4.1957% (0.39 0.02 0.02) = 3.929% HA LYS+ 63 - HN THR 106 20.83 +/- 3.11 2.132% * 5.9532% (0.56 0.02 0.02) = 3.059% HB3 SER 49 - HN THR 106 21.80 +/- 1.75 1.202% * 9.4628% (0.89 0.02 0.02) = 2.740% HA THR 24 - HN THR 106 19.99 +/- 2.84 3.394% * 2.6220% (0.25 0.02 0.02) = 2.144% HB3 SER 49 - HN LYS+ 81 22.41 +/- 0.70 1.022% * 6.2252% (0.58 0.02 0.02) = 1.532% HA THR 46 - HN THR 106 24.45 +/- 1.39 0.582% * 9.7068% (0.91 0.02 0.02) = 1.360% HA2 GLY 71 - HN THR 106 22.22 +/- 1.43 1.170% * 4.3229% (0.41 0.02 0.02) = 1.218% HA2 GLY 71 - HN LYS+ 81 20.52 +/- 0.81 1.728% * 2.8439% (0.27 0.02 0.02) = 1.184% HD2 PRO 59 - HN LYS+ 81 23.15 +/- 1.53 0.876% * 4.1957% (0.39 0.02 0.02) = 0.885% HA ALA 70 - HN THR 106 25.24 +/- 1.55 0.529% * 6.3778% (0.60 0.02 0.02) = 0.814% HA ARG+ 53 - HN LYS+ 81 25.42 +/- 0.97 0.480% * 5.2866% (0.50 0.02 0.02) = 0.611% HA LYS+ 110 - HN LYS+ 81 24.63 +/- 0.96 0.579% * 3.3671% (0.32 0.02 0.02) = 0.470% HA THR 24 - HN LYS+ 81 26.17 +/- 0.82 0.407% * 1.7249% (0.16 0.02 0.02) = 0.169% HB2 SER 88 - HN THR 106 35.52 +/- 1.94 0.067% * 2.3411% (0.22 0.02 0.02) = 0.038% Reference assignment not found: HA VAL 105 - HN THR 106 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 (4.28, 8.25, 118.98 ppm): 42 chemical-shift based assignments, quality = 0.824, support = 3.17, residual support = 20.4: * O HA THR 106 - HN THR 106 2.91 +/- 0.04 97.450% * 86.6262% (0.82 3.17 20.37) = 99.995% kept HA GLU- 107 - HN THR 106 5.61 +/- 0.30 2.006% * 0.1457% (0.22 0.02 3.70) = 0.003% HA ASP- 36 - HN LYS+ 81 8.66 +/- 1.41 0.269% * 0.2438% (0.37 0.02 0.02) = 0.001% HA ARG+ 84 - HN LYS+ 81 9.14 +/- 0.60 0.112% * 0.3862% (0.58 0.02 0.02) = 0.001% HA SER 85 - HN LYS+ 81 9.92 +/- 0.78 0.071% * 0.3862% (0.58 0.02 0.02) = 0.000% HD3 PRO 59 - HN THR 106 15.63 +/- 1.66 0.009% * 0.5870% (0.88 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 81 15.17 +/- 1.61 0.006% * 0.4296% (0.65 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 81 13.10 +/- 0.75 0.013% * 0.2096% (0.32 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 81 15.26 +/- 1.53 0.006% * 0.3597% (0.54 0.02 0.02) = 0.000% HB3 CYS 121 - HN LYS+ 81 16.28 +/- 2.24 0.005% * 0.3975% (0.60 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 81 12.41 +/- 0.95 0.019% * 0.0852% (0.13 0.02 0.02) = 0.000% HA GLU- 64 - HN THR 106 17.65 +/- 2.84 0.005% * 0.3444% (0.52 0.02 0.02) = 0.000% HA VAL 65 - HN THR 106 17.85 +/- 2.21 0.003% * 0.5467% (0.82 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 81 16.27 +/- 1.31 0.004% * 0.3975% (0.60 0.02 0.02) = 0.000% HA CYS 121 - HN LYS+ 81 16.16 +/- 1.30 0.004% * 0.3448% (0.52 0.02 0.02) = 0.000% HA VAL 122 - HN LYS+ 81 17.53 +/- 1.69 0.003% * 0.4296% (0.65 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 81 16.62 +/- 1.34 0.003% * 0.2265% (0.34 0.02 0.02) = 0.000% HA VAL 122 - HN THR 106 21.10 +/- 2.62 0.001% * 0.6531% (0.98 0.02 0.02) = 0.000% HA CYS 121 - HN THR 106 21.28 +/- 2.54 0.001% * 0.5241% (0.79 0.02 0.02) = 0.000% HA GLU- 75 - HN THR 106 19.79 +/- 2.34 0.002% * 0.3186% (0.48 0.02 0.02) = 0.000% HB3 CYS 121 - HN THR 106 22.53 +/- 2.68 0.001% * 0.6042% (0.91 0.02 0.02) = 0.000% HA PRO 52 - HN THR 106 21.89 +/- 1.35 0.001% * 0.5870% (0.88 0.02 0.02) = 0.000% HA ASN 119 - HN LYS+ 81 17.27 +/- 2.56 0.003% * 0.0959% (0.14 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 81 22.35 +/- 1.25 0.001% * 0.3862% (0.58 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 21.15 +/- 1.76 0.001% * 0.1632% (0.25 0.02 0.02) = 0.000% HA ASN 119 - HN THR 106 23.17 +/- 4.09 0.001% * 0.1457% (0.22 0.02 0.02) = 0.000% HA ASN 76 - HN THR 106 22.74 +/- 2.73 0.001% * 0.1295% (0.20 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 81 20.25 +/- 2.46 0.001% * 0.0664% (0.10 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 25.91 +/- 0.65 0.000% * 0.3862% (0.58 0.02 0.02) = 0.000% HB3 SER 49 - HN THR 106 21.80 +/- 1.75 0.001% * 0.0967% (0.15 0.02 0.02) = 0.000% HA SER 85 - HN THR 106 30.11 +/- 2.21 0.000% * 0.5870% (0.88 0.02 0.02) = 0.000% HA ARG+ 84 - HN THR 106 30.31 +/- 1.70 0.000% * 0.5870% (0.88 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 22.46 +/- 1.23 0.000% * 0.0664% (0.10 0.02 0.02) = 0.000% HA VAL 94 - HN THR 106 32.80 +/- 1.46 0.000% * 0.6042% (0.91 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 81 22.41 +/- 0.70 0.000% * 0.0636% (0.10 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 81 30.54 +/- 1.96 0.000% * 0.3597% (0.54 0.02 0.02) = 0.000% HA ILE 29 - HN THR 106 26.25 +/- 1.50 0.000% * 0.1010% (0.15 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 27.98 +/- 1.51 0.000% * 0.1074% (0.16 0.02 0.02) = 0.000% HA LEU 90 - HN THR 106 37.92 +/- 1.84 0.000% * 0.6531% (0.98 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 106 35.84 +/- 1.87 0.000% * 0.3706% (0.56 0.02 0.02) = 0.000% HA GLU- 107 - HN LYS+ 81 30.45 +/- 2.00 0.000% * 0.0959% (0.14 0.02 0.02) = 0.000% HA ALA 11 - HN THR 106 44.68 +/- 1.48 0.000% * 0.1010% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 705 (0.91, 8.25, 118.98 ppm): 28 chemical-shift based assignments, quality = 0.314, support = 3.44, residual support = 17.6: QG2 VAL 80 - HN LYS+ 81 3.43 +/- 0.92 23.754% * 73.8688% (0.42 4.60 23.47) = 74.823% kept * QG2 VAL 105 - HN THR 106 3.07 +/- 0.86 34.614% * 16.8276% (0.22 2.00 2.84) = 24.838% QG1 VAL 80 - HN LYS+ 81 3.32 +/- 0.71 18.681% * 0.2611% (0.34 0.02 23.47) = 0.208% QG1 VAL 105 - HN THR 106 3.21 +/- 0.70 22.750% * 0.1321% (0.17 0.02 2.84) = 0.128% QG2 VAL 40 - HN LYS+ 81 6.95 +/- 0.81 0.135% * 0.4305% (0.56 0.02 0.02) = 0.002% QD1 LEU 67 - HN LYS+ 81 8.96 +/- 0.50 0.023% * 0.4790% (0.63 0.02 0.02) = 0.000% QG2 VAL 87 - HN LYS+ 81 12.15 +/- 1.28 0.004% * 0.4305% (0.56 0.02 0.02) = 0.000% QD1 LEU 17 - HN LYS+ 81 9.63 +/- 1.45 0.018% * 0.0982% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 106 13.19 +/- 2.04 0.004% * 0.3969% (0.52 0.02 0.02) = 0.000% QG1 VAL 47 - HN THR 106 15.65 +/- 1.18 0.001% * 0.6964% (0.91 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 81 11.15 +/- 0.77 0.006% * 0.1238% (0.16 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 81 16.17 +/- 4.76 0.004% * 0.1105% (0.14 0.02 0.02) = 0.000% QG1 VAL 47 - HN LYS+ 81 15.05 +/- 0.75 0.001% * 0.4582% (0.60 0.02 0.02) = 0.000% QD1 LEU 67 - HN THR 106 18.46 +/- 1.43 0.001% * 0.7281% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN THR 106 23.66 +/- 4.70 0.000% * 0.7478% (0.98 0.02 0.02) = 0.000% HG12 ILE 68 - HN THR 106 17.79 +/- 1.29 0.001% * 0.3382% (0.44 0.02 0.02) = 0.000% QG2 VAL 40 - HN THR 106 21.12 +/- 1.81 0.000% * 0.6544% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LYS+ 81 21.99 +/- 4.42 0.000% * 0.4919% (0.64 0.02 0.02) = 0.000% HG12 ILE 68 - HN LYS+ 81 17.68 +/- 0.85 0.000% * 0.2225% (0.29 0.02 0.02) = 0.000% QG2 VAL 125 - HN THR 106 20.48 +/- 3.78 0.000% * 0.1680% (0.22 0.02 0.02) = 0.000% QG2 VAL 80 - HN THR 106 25.67 +/- 1.86 0.000% * 0.4881% (0.64 0.02 0.02) = 0.000% QG2 VAL 87 - HN THR 106 26.84 +/- 1.60 0.000% * 0.6544% (0.86 0.02 0.02) = 0.000% QG1 VAL 80 - HN THR 106 26.16 +/- 2.00 0.000% * 0.3969% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LYS+ 81 25.28 +/- 1.70 0.000% * 0.2611% (0.34 0.02 0.02) = 0.000% QG2 VAL 105 - HN LYS+ 81 26.08 +/- 1.93 0.000% * 0.1105% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN THR 106 29.66 +/- 1.48 0.000% * 0.1881% (0.25 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 81 25.43 +/- 1.21 0.000% * 0.0869% (0.11 0.02 0.02) = 0.000% QD1 LEU 17 - HN THR 106 28.64 +/- 1.07 0.000% * 0.1493% (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 706 (2.00, 8.25, 118.98 ppm): 32 chemical-shift based assignments, quality = 0.479, support = 1.69, residual support = 3.69: HB3 GLU- 107 - HN THR 106 4.80 +/- 0.40 88.201% * 76.3893% (0.48 1.70 3.70) = 99.840% kept HB2 LYS+ 108 - HN THR 106 8.54 +/- 1.27 6.004% * 1.2706% (0.68 0.02 0.02) = 0.113% HG3 PRO 104 - HN THR 106 8.35 +/- 0.55 4.153% * 0.4118% (0.22 0.02 0.02) = 0.025% HG2 PRO 86 - HN LYS+ 81 12.88 +/- 2.21 0.668% * 1.1233% (0.60 0.02 0.02) = 0.011% HG3 PRO 112 - HN THR 106 17.66 +/- 2.25 0.103% * 1.4812% (0.79 0.02 0.02) = 0.002% HG2 PRO 116 - HN THR 106 19.89 +/- 4.72 0.085% * 0.9732% (0.52 0.02 0.02) = 0.001% HB3 MET 118 - HN LYS+ 81 19.61 +/- 4.34 0.064% * 1.0556% (0.56 0.02 0.02) = 0.001% HG2 PRO 112 - HN THR 106 18.24 +/- 2.00 0.065% * 0.9928% (0.53 0.02 0.02) = 0.001% HB2 GLU- 18 - HN LYS+ 81 16.83 +/- 1.25 0.056% * 0.9300% (0.50 0.02 0.02) = 0.001% HG3 PRO 112 - HN LYS+ 81 17.13 +/- 0.83 0.049% * 0.9744% (0.52 0.02 0.02) = 0.001% HB3 GLU- 75 - HN THR 106 18.01 +/- 2.21 0.081% * 0.4590% (0.24 0.02 0.02) = 0.001% HG2 PRO 112 - HN LYS+ 81 16.98 +/- 0.78 0.050% * 0.6531% (0.35 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 81 15.48 +/- 0.79 0.091% * 0.3020% (0.16 0.02 0.02) = 0.000% HB3 GLU- 54 - HN THR 106 16.52 +/- 1.17 0.071% * 0.3240% (0.17 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 106 24.49 +/- 4.54 0.014% * 1.6045% (0.86 0.02 0.02) = 0.000% HB VAL 73 - HN THR 106 18.13 +/- 1.75 0.053% * 0.3240% (0.17 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 81 17.86 +/- 1.08 0.038% * 0.3756% (0.20 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN LYS+ 81 22.10 +/- 0.98 0.010% * 1.0556% (0.56 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 81 16.91 +/- 0.71 0.050% * 0.1878% (0.10 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 81 22.79 +/- 4.19 0.015% * 0.6402% (0.34 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 81 17.91 +/- 0.91 0.036% * 0.2131% (0.11 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 81 20.33 +/- 2.93 0.025% * 0.3034% (0.16 0.02 0.02) = 0.000% HG2 PRO 86 - HN THR 106 29.82 +/- 3.55 0.002% * 1.7075% (0.91 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN LYS+ 81 28.26 +/- 2.42 0.003% * 0.8359% (0.45 0.02 0.02) = 0.000% HB2 GLU- 18 - HN THR 106 32.99 +/- 1.36 0.001% * 1.4136% (0.75 0.02 0.02) = 0.000% HB3 GLU- 45 - HN THR 106 26.19 +/- 1.83 0.004% * 0.2854% (0.15 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 81 30.37 +/- 1.95 0.002% * 0.5923% (0.32 0.02 0.02) = 0.000% HB3 PRO 31 - HN THR 106 29.92 +/- 1.40 0.002% * 0.5709% (0.30 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LYS+ 81 27.54 +/- 1.33 0.003% * 0.2131% (0.11 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN THR 106 40.27 +/- 1.34 0.000% * 1.6045% (0.86 0.02 0.02) = 0.000% HG3 PRO 104 - HN LYS+ 81 30.54 +/- 2.54 0.002% * 0.2709% (0.14 0.02 0.02) = 0.000% HB3 GLU- 10 - HN THR 106 45.42 +/- 2.09 0.000% * 0.4612% (0.25 0.02 0.02) = 0.000% Reference assignment not found: HB VAL 105 - HN THR 106 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 707 (1.66, 8.24, 118.98 ppm): 18 chemical-shift based assignments, quality = 0.745, support = 6.04, residual support = 63.8: O HB3 LYS+ 81 - HN LYS+ 81 2.67 +/- 0.15 99.930% * 95.3583% (0.75 6.04 63.82) = 100.000% kept * HG3 ARG+ 84 - HN LYS+ 81 10.62 +/- 0.65 0.028% * 0.3282% (0.77 0.02 0.02) = 0.000% HB3 MET 97 - HN LYS+ 81 13.51 +/- 0.91 0.007% * 0.3708% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 81 11.56 +/- 1.29 0.018% * 0.1290% (0.30 0.02 0.02) = 0.000% HB ILE 100 - HN THR 106 14.61 +/- 1.42 0.005% * 0.3277% (0.77 0.02 0.02) = 0.000% HB3 MET 126 - HN LYS+ 81 23.15 +/- 6.94 0.003% * 0.3579% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LYS+ 81 15.31 +/- 0.62 0.003% * 0.3775% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN THR 106 17.23 +/- 1.90 0.002% * 0.3269% (0.77 0.02 0.02) = 0.000% HB ILE 100 - HN LYS+ 81 19.89 +/- 0.66 0.001% * 0.3783% (0.89 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN LYS+ 81 20.02 +/- 1.07 0.001% * 0.2295% (0.54 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN THR 106 21.21 +/- 2.01 0.000% * 0.1469% (0.35 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN THR 106 22.89 +/- 2.13 0.000% * 0.1987% (0.47 0.02 0.02) = 0.000% HB3 MET 97 - HN THR 106 25.32 +/- 1.36 0.000% * 0.3212% (0.76 0.02 0.02) = 0.000% HB3 MET 126 - HN THR 106 30.04 +/- 4.87 0.000% * 0.3099% (0.73 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN THR 106 27.40 +/- 1.46 0.000% * 0.2842% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN THR 106 33.50 +/- 2.54 0.000% * 0.2737% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HN THR 106 30.19 +/- 1.56 0.000% * 0.1118% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN LYS+ 81 32.38 +/- 1.37 0.000% * 0.1696% (0.40 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 4.8, residual support = 27.4: * HN VAL 47 - HN THR 46 2.72 +/- 0.09 86.226% * 98.4124% (0.92 4.80 27.43) = 99.962% kept HN ILE 48 - HN THR 46 3.76 +/- 0.08 12.702% * 0.2338% (0.53 0.02 0.02) = 0.035% HZ PHE 34 - HN THR 46 7.00 +/- 1.08 0.493% * 0.1827% (0.41 0.02 0.02) = 0.001% QE PHE 34 - HN THR 46 6.90 +/- 0.78 0.419% * 0.1827% (0.41 0.02 0.02) = 0.001% QD PHE 34 - HN THR 46 8.44 +/- 0.57 0.105% * 0.3854% (0.87 0.02 0.02) = 0.000% HZ2 TRP 51 - HN THR 46 9.33 +/- 0.26 0.054% * 0.1827% (0.41 0.02 0.02) = 0.000% HN ARG+ 84 - HN THR 46 18.06 +/- 1.19 0.001% * 0.4203% (0.94 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.51, 7.79, 118.77 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 4.19, residual support = 26.8: * O HB THR 46 - HN THR 46 2.56 +/- 0.54 99.964% * 98.5853% (0.83 4.19 26.85) = 100.000% kept HA SER 77 - HN THR 46 14.36 +/- 1.81 0.008% * 0.3420% (0.61 0.02 0.02) = 0.000% HB THR 79 - HN THR 46 15.23 +/- 0.87 0.005% * 0.5205% (0.92 0.02 0.02) = 0.000% HA LYS+ 32 - HN THR 46 11.90 +/- 0.75 0.021% * 0.0987% (0.17 0.02 0.02) = 0.000% HA ALA 103 - HN THR 46 17.40 +/- 1.00 0.003% * 0.1116% (0.20 0.02 0.02) = 0.000% HA CYS 123 - HN THR 46 25.60 +/- 1.98 0.000% * 0.3420% (0.61 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.21, 7.79, 118.77 ppm): 11 chemical-shift based assignments, quality = 0.99, support = 4.56, residual support = 20.4: * T HN GLU- 45 - HN THR 46 2.79 +/- 0.05 97.261% * 97.6916% (0.99 4.56 20.42) = 99.996% kept HN SER 49 - HN THR 46 5.09 +/- 0.14 2.675% * 0.1335% (0.31 0.02 0.66) = 0.004% HN GLY 58 - HN THR 46 10.85 +/- 1.16 0.038% * 0.0856% (0.20 0.02 0.02) = 0.000% HN ALA 33 - HN THR 46 12.89 +/- 0.76 0.011% * 0.2624% (0.61 0.02 0.02) = 0.000% HN VAL 94 - HN THR 46 16.11 +/- 0.50 0.003% * 0.3614% (0.83 0.02 0.02) = 0.000% HN LEU 67 - HN THR 46 13.37 +/- 0.83 0.009% * 0.0586% (0.14 0.02 0.02) = 0.000% HN VAL 105 - HN THR 46 21.22 +/- 0.97 0.001% * 0.3753% (0.87 0.02 0.02) = 0.000% HN LYS+ 81 - HN THR 46 16.01 +/- 0.65 0.003% * 0.0586% (0.14 0.02 0.02) = 0.000% HN ALA 11 - HN THR 46 22.62 +/- 0.98 0.000% * 0.4176% (0.96 0.02 0.02) = 0.000% HN LYS+ 117 - HN THR 46 24.31 +/- 3.55 0.000% * 0.3614% (0.83 0.02 0.02) = 0.000% HN ASN 119 - HN THR 46 23.78 +/- 2.83 0.000% * 0.1940% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.96, residual support = 26.8: * O HA THR 46 - HN THR 46 2.83 +/- 0.02 99.739% * 97.2632% (0.65 3.96 26.85) = 99.998% kept HB3 SER 49 - HN THR 46 7.74 +/- 0.27 0.245% * 0.5701% (0.75 0.02 0.66) = 0.001% HA LYS+ 63 - HN THR 46 12.71 +/- 0.60 0.013% * 0.7319% (0.96 0.02 0.02) = 0.000% HA THR 24 - HN THR 46 17.42 +/- 0.61 0.002% * 0.7174% (0.94 0.02 0.02) = 0.000% HA ALA 70 - HN THR 46 20.38 +/- 0.95 0.001% * 0.7174% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.07, 7.79, 118.77 ppm): 15 chemical-shift based assignments, quality = 0.308, support = 3.37, residual support = 20.4: * HB2 GLU- 45 - HN THR 46 3.06 +/- 0.25 99.340% * 86.7481% (0.31 3.37 20.42) = 99.993% kept HB VAL 62 - HN THR 46 8.70 +/- 0.75 0.285% * 1.6078% (0.96 0.02 0.02) = 0.005% HB VAL 65 - HN THR 46 9.16 +/- 0.94 0.200% * 0.3297% (0.20 0.02 0.02) = 0.001% HA1 GLY 58 - HN THR 46 10.23 +/- 1.12 0.098% * 0.2827% (0.17 0.02 0.02) = 0.000% HG3 GLU- 64 - HN THR 46 12.35 +/- 0.75 0.029% * 0.8775% (0.53 0.02 0.02) = 0.000% HB ILE 101 - HN THR 46 14.59 +/- 0.90 0.012% * 1.6623% (1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HN THR 46 16.85 +/- 0.94 0.004% * 1.5379% (0.92 0.02 0.02) = 0.000% HG2 GLU- 64 - HN THR 46 13.00 +/- 0.68 0.020% * 0.3215% (0.19 0.02 0.02) = 0.000% HB3 PRO 35 - HN THR 46 15.47 +/- 0.77 0.007% * 0.3662% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 46 19.45 +/- 0.97 0.002% * 1.2587% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN THR 46 22.80 +/- 1.40 0.001% * 1.6078% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN THR 46 22.74 +/- 2.54 0.001% * 0.9432% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN THR 46 23.52 +/- 2.86 0.001% * 1.0777% (0.65 0.02 0.02) = 0.000% HB2 MET 118 - HN THR 46 25.23 +/- 3.35 0.001% * 0.5683% (0.34 0.02 0.02) = 0.000% HB VAL 125 - HN THR 46 27.56 +/- 3.61 0.000% * 0.8109% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.22, 7.79, 118.77 ppm): 18 chemical-shift based assignments, quality = 0.996, support = 1.89, residual support = 8.66: HB2 GLU- 50 - HN THR 46 4.09 +/- 0.10 98.444% * 89.0524% (1.00 1.89 8.66) = 99.989% kept HG3 MET 97 - HN THR 46 10.95 +/- 0.92 0.331% * 0.9115% (0.96 0.02 0.02) = 0.003% HA1 GLY 58 - HN THR 46 10.23 +/- 1.12 0.469% * 0.3589% (0.38 0.02 0.02) = 0.002% HB3 PRO 52 - HN THR 46 11.91 +/- 0.43 0.164% * 0.8193% (0.87 0.02 0.02) = 0.002% HG2 GLU- 64 - HN THR 46 13.00 +/- 0.68 0.102% * 0.8415% (0.89 0.02 0.02) = 0.001% HG3 GLU- 64 - HN THR 46 12.35 +/- 0.75 0.145% * 0.5476% (0.58 0.02 0.02) = 0.001% HG3 GLU- 18 - HN THR 46 14.02 +/- 0.56 0.063% * 0.9424% (1.00 0.02 0.02) = 0.001% HG3 GLU- 56 - HN THR 46 14.27 +/- 2.23 0.086% * 0.4234% (0.45 0.02 0.02) = 0.000% HG2 GLU- 56 - HN THR 46 14.12 +/- 2.09 0.093% * 0.3222% (0.34 0.02 0.02) = 0.000% HG3 GLN 102 - HN THR 46 15.94 +/- 1.01 0.030% * 0.9115% (0.96 0.02 0.02) = 0.000% HB3 PRO 35 - HN THR 46 15.47 +/- 0.77 0.035% * 0.7674% (0.81 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 46 19.45 +/- 0.97 0.009% * 0.9445% (1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HN THR 46 20.08 +/- 1.65 0.009% * 0.6110% (0.65 0.02 0.02) = 0.000% HB3 ASN 15 - HN THR 46 18.45 +/- 0.78 0.012% * 0.2355% (0.25 0.02 0.02) = 0.000% HG3 GLU- 109 - HN THR 46 24.85 +/- 2.90 0.003% * 0.8470% (0.90 0.02 0.02) = 0.000% HG3 GLU- 10 - HN THR 46 24.86 +/- 2.28 0.002% * 0.3545% (0.37 0.02 0.02) = 0.000% HG3 MET 126 - HN THR 46 31.77 +/- 4.48 0.001% * 0.8470% (0.90 0.02 0.02) = 0.000% HG2 MET 126 - HN THR 46 31.82 +/- 4.52 0.001% * 0.2626% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 715 (1.31, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 4.65, residual support = 26.8: * QG2 THR 46 - HN THR 46 3.21 +/- 0.79 99.932% * 98.7912% (0.76 4.65 26.85) = 100.000% kept QB ALA 103 - HN THR 46 15.42 +/- 0.98 0.013% * 0.5263% (0.94 0.02 0.02) = 0.000% HG13 ILE 101 - HN THR 46 13.00 +/- 0.89 0.039% * 0.1547% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN THR 46 15.80 +/- 0.47 0.011% * 0.4040% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN THR 46 19.03 +/- 1.32 0.004% * 0.1239% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.34, residual support = 20.4: O HA GLU- 45 - HN THR 46 3.57 +/- 0.04 99.879% * 96.9051% (0.99 4.34 20.42) = 100.000% kept HD3 PRO 35 - HN THR 46 12.43 +/- 0.81 0.061% * 0.3271% (0.73 0.02 0.02) = 0.000% HB3 SER 27 - HN THR 46 15.05 +/- 1.30 0.021% * 0.4494% (1.00 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 46 15.89 +/- 1.33 0.015% * 0.4261% (0.95 0.02 0.02) = 0.000% HB2 SER 85 - HN THR 46 18.37 +/- 1.52 0.006% * 0.4158% (0.92 0.02 0.02) = 0.000% HD2 PRO 86 - HN THR 46 17.61 +/- 1.74 0.008% * 0.2550% (0.57 0.02 0.02) = 0.000% HB3 SER 88 - HN THR 46 20.71 +/- 2.32 0.004% * 0.4039% (0.90 0.02 0.02) = 0.000% HA2 GLY 114 - HN THR 46 22.86 +/- 3.12 0.002% * 0.4261% (0.95 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 46 24.20 +/- 3.58 0.002% * 0.2914% (0.65 0.02 0.02) = 0.000% HA LYS+ 117 - HN THR 46 25.02 +/- 4.35 0.002% * 0.1003% (0.22 0.02 0.02) = 0.000% Reference assignment not found: HA LYS+ 44 - HN THR 46 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 717 (3.70, 8.24, 118.99 ppm): 8 chemical-shift based assignments, quality = 0.884, support = 5.42, residual support = 63.8: * O HA LYS+ 81 - HN LYS+ 81 2.79 +/- 0.02 99.987% * 97.9979% (0.88 5.42 63.82) = 100.000% kept HB3 SER 69 - HN LYS+ 81 12.84 +/- 0.73 0.012% * 0.3241% (0.79 0.02 0.02) = 0.000% HB2 TRP 51 - HN LYS+ 81 21.30 +/- 0.85 0.001% * 0.3582% (0.88 0.02 0.02) = 0.000% HB2 TRP 51 - HN THR 106 22.64 +/- 1.20 0.000% * 0.3122% (0.76 0.02 0.02) = 0.000% HB3 SER 69 - HN THR 106 25.04 +/- 1.49 0.000% * 0.2825% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 81 23.94 +/- 1.01 0.000% * 0.2192% (0.54 0.02 0.02) = 0.000% HD2 PRO 52 - HN THR 106 24.16 +/- 1.29 0.000% * 0.1910% (0.47 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 106 33.64 +/- 2.27 0.000% * 0.3150% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.62, 8.24, 118.99 ppm): 18 chemical-shift based assignments, quality = 0.785, support = 0.0178, residual support = 0.0178: * HG3 LYS+ 78 - HN LYS+ 81 6.74 +/- 0.57 87.344% * 7.7018% (0.88 0.02 0.02) = 89.028% kept HG LEU 43 - HN LYS+ 81 10.65 +/- 1.02 7.496% * 7.1254% (0.82 0.02 0.02) = 7.069% HG2 LYS+ 110 - HN THR 106 13.45 +/- 2.01 1.983% * 5.3871% (0.62 0.02 0.02) = 1.414% HG12 ILE 101 - HN THR 106 15.09 +/- 1.20 0.845% * 6.0336% (0.69 0.02 0.02) = 0.674% HB VAL 122 - HN LYS+ 81 16.78 +/- 2.77 0.669% * 7.1254% (0.82 0.02 0.02) = 0.631% HB ILE 68 - HN LYS+ 81 16.64 +/- 0.65 0.442% * 7.1254% (0.82 0.02 0.02) = 0.417% HB ILE 68 - HN THR 106 19.49 +/- 1.37 0.176% * 6.2104% (0.71 0.02 0.02) = 0.144% HG LEU 23 - HN THR 106 19.84 +/- 2.02 0.193% * 5.6194% (0.64 0.02 0.02) = 0.143% HB VAL 122 - HN THR 106 21.17 +/- 2.63 0.143% * 6.2104% (0.71 0.02 0.02) = 0.117% HD3 LYS+ 32 - HN LYS+ 81 19.00 +/- 1.16 0.225% * 3.7572% (0.43 0.02 0.02) = 0.112% HG LEU 23 - HN LYS+ 81 21.88 +/- 0.89 0.086% * 6.4474% (0.74 0.02 0.02) = 0.074% HG12 ILE 101 - HN LYS+ 81 22.35 +/- 0.78 0.073% * 6.9225% (0.79 0.02 0.02) = 0.067% HG2 LYS+ 110 - HN LYS+ 81 24.67 +/- 1.53 0.043% * 6.1808% (0.71 0.02 0.02) = 0.035% HG LEU 43 - HN THR 106 26.86 +/- 2.29 0.028% * 6.2104% (0.71 0.02 0.02) = 0.023% HB3 ARG+ 22 - HN LYS+ 81 20.02 +/- 1.07 0.154% * 1.0446% (0.12 0.02 0.02) = 0.021% HG3 LYS+ 78 - HN THR 106 29.10 +/- 2.84 0.020% * 6.7128% (0.77 0.02 0.02) = 0.018% HB3 ARG+ 22 - HN THR 106 22.89 +/- 2.13 0.072% * 0.9105% (0.10 0.02 0.02) = 0.009% HD3 LYS+ 32 - HN THR 106 32.82 +/- 1.62 0.008% * 3.2747% (0.37 0.02 0.02) = 0.003% Distance limit 5.09 A violated in 20 structures by 1.64 A, eliminated. Peak unassigned. Peak 719 (7.54, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 4.47, residual support = 23.7: * T HN ASP- 82 - HN LYS+ 81 2.66 +/- 0.07 99.992% * 99.2327% (0.68 4.47 23.67) = 100.000% kept HN VAL 65 - HN LYS+ 81 14.67 +/- 1.28 0.004% * 0.1017% (0.15 0.02 0.02) = 0.000% HD22 ASN 119 - HN LYS+ 81 17.27 +/- 2.91 0.002% * 0.1017% (0.15 0.02 0.02) = 0.000% HN VAL 65 - HN THR 106 18.82 +/- 2.47 0.001% * 0.0886% (0.13 0.02 0.02) = 0.000% HD22 ASN 119 - HN THR 106 23.21 +/- 4.37 0.001% * 0.0886% (0.13 0.02 0.02) = 0.000% T HN ASP- 82 - HN THR 106 30.93 +/- 2.43 0.000% * 0.3867% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 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 = 5.89, residual support = 23.5: * T HN VAL 80 - HN LYS+ 81 2.72 +/- 0.04 99.691% * 98.2541% (0.50 5.89 23.47) = 99.999% kept HN THR 39 - HN LYS+ 81 7.83 +/- 1.12 0.307% * 0.3103% (0.46 0.02 0.02) = 0.001% HN VAL 73 - HN LYS+ 81 18.06 +/- 0.87 0.001% * 0.4282% (0.64 0.02 0.02) = 0.000% HN VAL 73 - HN THR 106 20.40 +/- 1.51 0.001% * 0.4023% (0.60 0.02 0.02) = 0.000% T HN VAL 80 - HN THR 106 30.08 +/- 2.16 0.000% * 0.3137% (0.47 0.02 0.02) = 0.000% HN THR 39 - HN THR 106 31.78 +/- 2.32 0.000% * 0.2915% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.14, residual support = 11.5: * HN TRP 51 - HN GLU- 50 2.77 +/- 0.30 99.947% * 99.5196% (0.91 4.14 11.50) = 100.000% kept HH2 TRP 51 - HN GLU- 50 9.85 +/- 0.49 0.053% * 0.4804% (0.91 0.02 11.50) = 0.000% Distance limit 5.50 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 = 0.617, support = 2.77, residual support = 17.1: * HG3 GLU- 50 - HN GLU- 50 3.58 +/- 0.23 38.719% * 74.3189% (0.94 4.20 25.92) = 65.930% kept O HB3 GLU- 50 - HN GLU- 50 3.31 +/- 0.03 60.315% * 24.6505% (0.37 3.51 25.92) = 34.065% HA1 GLY 58 - HN GLU- 50 7.02 +/- 1.17 0.962% * 0.2401% (0.63 0.02 0.02) = 0.005% HB3 PRO 35 - HN GLU- 50 19.98 +/- 0.84 0.001% * 0.3512% (0.93 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 50 21.57 +/- 1.16 0.001% * 0.2982% (0.79 0.02 0.02) = 0.000% HB2 TYR 83 - HN GLU- 50 20.05 +/- 0.57 0.001% * 0.0833% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN GLU- 50 20.87 +/- 1.03 0.001% * 0.0577% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.73, 8.34, 118.74 ppm): 5 chemical-shift based assignments, quality = 0.887, support = 1.13, residual support = 1.13: HB ILE 48 - HN GLU- 50 3.86 +/- 0.36 99.906% * 95.3685% (0.89 1.13 1.13) = 99.999% kept HB3 LEU 23 - HN GLU- 50 12.88 +/- 0.72 0.086% * 1.4360% (0.76 0.02 0.02) = 0.001% HB2 LEU 17 - HN GLU- 50 21.09 +/- 0.43 0.004% * 0.8424% (0.44 0.02 0.02) = 0.000% HB2 GLN 16 - HN GLU- 50 23.49 +/- 0.72 0.002% * 0.9886% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 50 27.70 +/- 4.02 0.001% * 1.3645% (0.72 0.02 0.02) = 0.000% Reference assignment not found: HB3 GLU- 50 - HN GLU- 50 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.22, 8.34, 118.74 ppm): 18 chemical-shift based assignments, quality = 0.989, support = 5.16, residual support = 25.9: * O HB2 GLU- 50 - HN GLU- 50 2.10 +/- 0.14 99.769% * 95.7321% (0.99 5.16 25.92) = 100.000% kept HA1 GLY 58 - HN GLU- 50 7.02 +/- 1.17 0.125% * 0.1404% (0.37 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 50 8.86 +/- 0.46 0.020% * 0.3101% (0.83 0.02 0.02) = 0.000% HG3 GLU- 56 - HN GLU- 50 9.54 +/- 2.13 0.033% * 0.1526% (0.41 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 50 9.28 +/- 2.03 0.042% * 0.1146% (0.31 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 50 12.50 +/- 0.74 0.003% * 0.3332% (0.89 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 50 11.82 +/- 0.59 0.004% * 0.2186% (0.58 0.02 0.02) = 0.000% HG3 MET 97 - HN GLU- 50 14.86 +/- 1.10 0.001% * 0.3639% (0.97 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 50 15.61 +/- 0.97 0.001% * 0.3512% (0.94 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 50 18.05 +/- 0.52 0.000% * 0.3680% (0.98 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 50 19.98 +/- 0.84 0.000% * 0.3002% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 50 21.57 +/- 1.16 0.000% * 0.3713% (0.99 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 50 24.93 +/- 2.98 0.000% * 0.3221% (0.86 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLU- 50 24.54 +/- 1.65 0.000% * 0.2550% (0.68 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 50 22.32 +/- 0.71 0.000% * 0.0827% (0.22 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 50 34.29 +/- 4.44 0.000% * 0.3427% (0.91 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 50 29.40 +/- 2.17 0.000% * 0.1266% (0.34 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 50 34.33 +/- 4.65 0.000% * 0.1146% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.2, residual support = 25.9: * O HA GLU- 50 - HN GLU- 50 2.70 +/- 0.08 99.989% * 98.1464% (0.95 4.20 25.92) = 100.000% kept HA ILE 100 - HN GLU- 50 15.06 +/- 0.59 0.004% * 0.3878% (0.79 0.02 0.02) = 0.000% HA GLN 102 - HN GLU- 50 15.55 +/- 0.73 0.003% * 0.3878% (0.79 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLU- 50 15.35 +/- 0.70 0.003% * 0.1991% (0.41 0.02 0.02) = 0.000% HB THR 24 - HN GLU- 50 18.56 +/- 0.97 0.001% * 0.0958% (0.20 0.02 0.02) = 0.000% HA MET 118 - HN GLU- 50 26.49 +/- 3.83 0.000% * 0.4045% (0.83 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLU- 50 21.58 +/- 1.29 0.000% * 0.0848% (0.17 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 50 33.62 +/- 4.29 0.000% * 0.2937% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 730 (3.96, 8.34, 118.74 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LEU 74 - HN GLU- 50 22.19 +/- 0.65 41.015% * 34.6865% (0.44 0.02 0.02) = 41.758% HA1 GLY 114 - HN GLU- 50 23.82 +/- 3.39 32.093% * 43.8022% (0.56 0.02 0.02) = 41.262% HA1 GLY 92 - HN GLU- 50 23.87 +/- 0.52 26.892% * 21.5112% (0.27 0.02 0.02) = 16.980% 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 = 0.471, support = 2.37, residual support = 7.97: HB3 SER 49 - HN GLU- 50 2.97 +/- 0.48 83.720% * 94.4658% (0.47 2.37 8.00) = 99.665% kept * HB2 SER 49 - HN GLU- 50 3.97 +/- 0.29 16.272% * 1.6314% (0.97 0.02 8.00) = 0.335% HB THR 38 - HN GLU- 50 16.00 +/- 0.57 0.005% * 1.3902% (0.83 0.02 0.02) = 0.000% HA THR 24 - HN GLU- 50 17.82 +/- 0.71 0.003% * 0.3705% (0.22 0.02 0.02) = 0.000% HB3 SER 85 - HN GLU- 50 23.41 +/- 1.78 0.001% * 0.5677% (0.34 0.02 0.02) = 0.000% HA VAL 125 - HN GLU- 50 30.96 +/- 3.15 0.000% * 1.5744% (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 = 0.3, support = 0.0165, residual support = 0.0165: HD3 LYS+ 108 - HN THR 106 10.20 +/- 1.69 86.934% * 10.6289% (0.36 0.02 0.02) = 82.257% kept HB2 LYS+ 72 - HN LYS+ 81 16.95 +/- 1.04 5.162% * 19.6786% (0.68 0.02 0.02) = 9.043% HG3 LYS+ 72 - HN LYS+ 81 18.62 +/- 1.42 2.935% * 22.3360% (0.77 0.02 0.02) = 5.837% HG3 LYS+ 72 - HN THR 106 23.67 +/- 1.56 0.894% * 14.2522% (0.49 0.02 0.02) = 1.134% HB2 LYS+ 72 - HN THR 106 23.84 +/- 1.31 0.826% * 12.5566% (0.43 0.02 0.02) = 0.924% HD3 LYS+ 108 - HN LYS+ 81 28.50 +/- 3.14 0.311% * 16.6576% (0.57 0.02 0.02) = 0.461% HB2 LYS+ 72 - HN GLU- 45 21.08 +/- 1.09 1.460% * 1.3047% (0.04 0.02 0.02) = 0.170% HG3 LYS+ 72 - HN GLU- 45 22.69 +/- 1.26 0.910% * 1.4809% (0.05 0.02 0.02) = 0.120% HD3 LYS+ 108 - HN GLU- 45 25.62 +/- 3.06 0.568% * 1.1044% (0.04 0.02 0.02) = 0.056% Reference assignment not found: QG2 VAL 80 - HN LYS+ 81 Distance limit 5.50 A violated in 20 structures by 4.70 A, eliminated. Peak unassigned. Peak 734 (4.50, 8.23, 118.79 ppm): 24 chemical-shift based assignments, quality = 0.791, support = 2.66, residual support = 7.85: HB THR 79 - HN LYS+ 81 4.20 +/- 0.53 72.102% * 94.9234% (0.79 2.66 7.85) = 99.983% kept * HB THR 46 - HN GLU- 45 5.15 +/- 0.62 26.307% * 0.0293% (0.03 0.02 20.42) = 0.011% HA SER 77 - HN LYS+ 81 10.22 +/- 0.30 0.377% * 0.7587% (0.84 0.02 0.02) = 0.004% HA GLN 102 - HN THR 106 9.63 +/- 0.98 0.614% * 0.0878% (0.10 0.02 0.02) = 0.001% HA MET 126 - HN LYS+ 81 22.18 +/- 7.37 0.068% * 0.2905% (0.32 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 45 12.36 +/- 1.80 0.153% * 0.0766% (0.08 0.02 0.02) = 0.000% HA CYS 123 - HN LYS+ 81 18.74 +/- 2.47 0.015% * 0.7587% (0.84 0.02 0.02) = 0.000% HB THR 79 - HN GLU- 45 12.82 +/- 0.90 0.113% * 0.0721% (0.08 0.02 0.02) = 0.000% HB THR 46 - HN LYS+ 81 17.22 +/- 1.32 0.018% * 0.2905% (0.32 0.02 0.02) = 0.000% HA LYS+ 32 - HN LYS+ 81 18.68 +/- 1.06 0.012% * 0.4382% (0.49 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLU- 45 13.20 +/- 0.93 0.098% * 0.0442% (0.05 0.02 0.02) = 0.000% HA ILE 100 - HN THR 106 15.07 +/- 1.65 0.045% * 0.0878% (0.10 0.02 0.02) = 0.000% HA SER 77 - HN THR 106 23.10 +/- 2.81 0.004% * 0.3866% (0.43 0.02 0.02) = 0.000% HA CYS 123 - HN THR 106 23.86 +/- 3.01 0.003% * 0.3866% (0.43 0.02 0.02) = 0.000% HA ILE 100 - HN LYS+ 81 21.38 +/- 0.59 0.005% * 0.1723% (0.19 0.02 0.02) = 0.000% HA ILE 100 - HN GLU- 45 15.27 +/- 0.67 0.037% * 0.0174% (0.02 0.02 0.02) = 0.000% HA GLN 102 - HN LYS+ 81 24.76 +/- 0.84 0.002% * 0.1723% (0.19 0.02 0.02) = 0.000% HA GLN 102 - HN GLU- 45 17.20 +/- 0.89 0.019% * 0.0174% (0.02 0.02 0.02) = 0.000% HB THR 46 - HN THR 106 24.74 +/- 1.28 0.002% * 0.1480% (0.16 0.02 0.02) = 0.000% HB THR 79 - HN THR 106 30.30 +/- 2.42 0.001% * 0.3641% (0.40 0.02 0.02) = 0.000% HA MET 126 - HN THR 106 29.64 +/- 4.77 0.001% * 0.1480% (0.16 0.02 0.02) = 0.000% HA CYS 123 - HN GLU- 45 24.16 +/- 2.20 0.003% * 0.0766% (0.08 0.02 0.02) = 0.000% HA LYS+ 32 - HN THR 106 34.09 +/- 1.28 0.000% * 0.2233% (0.25 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 45 29.43 +/- 4.89 0.001% * 0.0293% (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 735 (2.25, 8.24, 118.79 ppm): 60 chemical-shift based assignments, quality = 0.363, support = 4.89, residual support = 23.5: * HB VAL 80 - HN LYS+ 81 3.49 +/- 0.51 86.464% * 84.1850% (0.36 4.89 23.47) = 99.948% kept HG3 GLU- 107 - HN THR 106 5.68 +/- 0.91 7.943% * 0.4462% (0.47 0.02 3.70) = 0.049% HG3 GLU- 109 - HN THR 106 10.65 +/- 2.03 0.283% * 0.2005% (0.21 0.02 0.02) = 0.001% HB3 PRO 35 - HN LYS+ 81 12.36 +/- 1.01 0.061% * 0.7609% (0.80 0.02 0.02) = 0.001% HB2 GLU- 50 - HN GLU- 45 5.97 +/- 0.14 4.298% * 0.0086% (0.01 0.02 2.71) = 0.001% HG3 GLN 102 - HN THR 106 10.93 +/- 1.42 0.247% * 0.1485% (0.16 0.02 0.02) = 0.001% HG2 GLU- 64 - HN THR 106 15.38 +/- 2.45 0.028% * 0.3516% (0.37 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 81 16.98 +/- 0.78 0.008% * 0.8295% (0.88 0.02 0.02) = 0.000% HG3 GLU- 54 - HN THR 106 15.94 +/- 1.78 0.013% * 0.4082% (0.43 0.02 0.02) = 0.000% HG3 GLU- 75 - HN LYS+ 81 15.04 +/- 0.97 0.018% * 0.2856% (0.30 0.02 0.02) = 0.000% HG3 GLU- 64 - HN THR 106 16.25 +/- 2.78 0.023% * 0.1851% (0.20 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 106 18.24 +/- 2.00 0.007% * 0.5293% (0.56 0.02 0.02) = 0.000% HG3 GLU- 10 - HN LYS+ 81 20.46 +/- 3.32 0.004% * 0.7508% (0.79 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 106 16.60 +/- 1.53 0.011% * 0.2301% (0.24 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 45 12.14 +/- 0.73 0.069% * 0.0365% (0.04 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 45 11.84 +/- 1.19 0.109% * 0.0228% (0.02 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 81 19.38 +/- 1.42 0.004% * 0.5510% (0.58 0.02 0.02) = 0.000% HB3 ASN 15 - HN LYS+ 81 20.52 +/- 1.53 0.003% * 0.8206% (0.87 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 45 11.61 +/- 1.04 0.088% * 0.0239% (0.03 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 45 11.39 +/- 0.69 0.097% * 0.0192% (0.02 0.02 0.02) = 0.000% HG3 GLU- 75 - HN THR 106 18.07 +/- 2.66 0.010% * 0.1822% (0.19 0.02 0.02) = 0.000% HG3 GLU- 64 - HN LYS+ 81 19.01 +/- 1.23 0.004% * 0.2901% (0.31 0.02 0.02) = 0.000% HG3 GLU- 18 - HN LYS+ 81 17.48 +/- 1.28 0.007% * 0.1657% (0.17 0.02 0.02) = 0.000% HB3 PRO 112 - HN LYS+ 81 18.26 +/- 0.87 0.006% * 0.2050% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LYS+ 81 21.96 +/- 3.97 0.004% * 0.2856% (0.30 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 45 14.49 +/- 1.00 0.021% * 0.0505% (0.05 0.02 0.02) = 0.000% HG2 GLU- 56 - HN THR 106 22.14 +/- 2.31 0.002% * 0.4931% (0.52 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 45 15.94 +/- 1.95 0.017% * 0.0512% (0.05 0.02 0.02) = 0.000% HG3 GLU- 56 - HN THR 106 22.11 +/- 2.38 0.002% * 0.4462% (0.47 0.02 0.02) = 0.000% HB3 PRO 112 - HN THR 106 18.57 +/- 2.09 0.006% * 0.1308% (0.14 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 45 15.54 +/- 1.34 0.018% * 0.0424% (0.04 0.02 0.02) = 0.000% HG3 GLU- 56 - HN GLU- 45 16.19 +/- 2.07 0.015% * 0.0464% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN THR 106 22.93 +/- 4.59 0.004% * 0.1822% (0.19 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 45 14.56 +/- 1.44 0.026% * 0.0189% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 45 14.50 +/- 0.39 0.021% * 0.0228% (0.02 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 81 19.79 +/- 0.65 0.003% * 0.1292% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 81 23.69 +/- 0.80 0.001% * 0.3606% (0.38 0.02 0.02) = 0.000% HG3 GLN 102 - HN LYS+ 81 22.38 +/- 1.28 0.002% * 0.2328% (0.25 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 81 27.29 +/- 1.33 0.001% * 0.6398% (0.68 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 45 18.42 +/- 1.18 0.006% * 0.0550% (0.06 0.02 0.02) = 0.000% HG2 GLU- 56 - HN LYS+ 81 29.54 +/- 1.76 0.000% * 0.7728% (0.82 0.02 0.02) = 0.000% HB3 PRO 52 - HN THR 106 23.69 +/- 1.69 0.001% * 0.2196% (0.23 0.02 0.02) = 0.000% HG3 GLU- 56 - HN LYS+ 81 29.74 +/- 1.92 0.000% * 0.6993% (0.74 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 45 16.06 +/- 1.25 0.014% * 0.0154% (0.02 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 45 19.43 +/- 1.02 0.003% * 0.0544% (0.06 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 45 14.93 +/- 0.85 0.017% * 0.0110% (0.01 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 81 27.29 +/- 0.84 0.000% * 0.3442% (0.36 0.02 0.02) = 0.000% HG3 GLU- 109 - HN LYS+ 81 27.52 +/- 2.15 0.001% * 0.3142% (0.33 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 81 31.19 +/- 2.31 0.000% * 0.6993% (0.74 0.02 0.02) = 0.000% HB2 GLU- 50 - HN THR 106 24.76 +/- 1.49 0.001% * 0.0824% (0.09 0.02 0.02) = 0.000% HB VAL 80 - HN THR 106 31.16 +/- 1.97 0.000% * 0.2196% (0.23 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 45 24.83 +/- 2.50 0.001% * 0.0498% (0.05 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 20.34 +/- 1.24 0.003% * 0.0136% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 45 24.24 +/- 3.83 0.002% * 0.0189% (0.02 0.02 0.02) = 0.000% HB3 ASN 15 - HN THR 106 38.53 +/- 1.41 0.000% * 0.5236% (0.55 0.02 0.02) = 0.000% HB3 PRO 35 - HN THR 106 38.46 +/- 2.06 0.000% * 0.4855% (0.51 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 45 26.20 +/- 1.92 0.001% * 0.0464% (0.05 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 45 24.77 +/- 2.59 0.001% * 0.0208% (0.02 0.02 0.02) = 0.000% HG3 GLU- 10 - HN THR 106 45.34 +/- 2.67 0.000% * 0.4791% (0.51 0.02 0.02) = 0.000% HG3 GLU- 18 - HN THR 106 35.25 +/- 1.29 0.000% * 0.1057% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 737 (2.48, 8.24, 118.79 ppm): 21 chemical-shift based assignments, quality = 0.0308, support = 5.64, residual support = 72.7: HG3 GLU- 45 - HN GLU- 45 3.27 +/- 0.54 97.334% * 55.9836% (0.03 5.65 72.83) = 99.863% kept HB VAL 40 - HN LYS+ 81 7.37 +/- 0.92 1.410% * 4.7475% (0.74 0.02 0.02) = 0.123% HB VAL 40 - HN GLU- 45 7.71 +/- 0.65 0.974% * 0.3148% (0.05 0.02 0.02) = 0.006% HG3 PRO 35 - HN LYS+ 81 12.91 +/- 0.93 0.039% * 4.1272% (0.64 0.02 0.02) = 0.003% HB3 PRO 35 - HN LYS+ 81 12.36 +/- 1.01 0.053% * 2.5482% (0.40 0.02 0.02) = 0.002% HG3 MET 118 - HN LYS+ 81 18.95 +/- 4.77 0.010% * 4.1272% (0.64 0.02 0.02) = 0.001% HG3 GLU- 45 - HN LYS+ 81 15.40 +/- 0.99 0.011% * 2.9903% (0.46 0.02 0.02) = 0.001% HA1 GLY 58 - HN GLU- 45 11.61 +/- 1.04 0.077% * 0.3270% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 106 16.60 +/- 1.53 0.008% * 3.1474% (0.49 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 81 16.98 +/- 0.78 0.007% * 2.4687% (0.38 0.02 0.02) = 0.000% HG3 PRO 35 - HN GLU- 45 12.88 +/- 1.07 0.041% * 0.2736% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 106 18.24 +/- 2.00 0.006% * 1.5752% (0.24 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 81 23.69 +/- 0.80 0.001% * 4.9326% (0.77 0.02 0.02) = 0.000% HG3 MET 118 - HN THR 106 25.48 +/- 4.04 0.001% * 2.6335% (0.41 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 45 14.49 +/- 1.00 0.020% * 0.1690% (0.03 0.02 0.02) = 0.000% HB VAL 40 - HN THR 106 26.01 +/- 2.42 0.001% * 3.0293% (0.47 0.02 0.02) = 0.000% HG3 GLU- 45 - HN THR 106 26.00 +/- 2.33 0.001% * 1.9081% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 45 18.42 +/- 1.18 0.005% * 0.1637% (0.03 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 45 23.77 +/- 3.84 0.002% * 0.2736% (0.04 0.02 0.02) = 0.000% HG3 PRO 35 - HN THR 106 37.31 +/- 2.18 0.000% * 2.6335% (0.41 0.02 0.02) = 0.000% HB3 PRO 35 - HN THR 106 38.46 +/- 2.06 0.000% * 1.6260% (0.25 0.02 0.02) = 0.000% Reference assignment not found: HB3 LYS+ 81 - HN LYS+ 81 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 739 (0.94, 8.25, 118.79 ppm): 22 chemical-shift based assignments, quality = 0.388, support = 1.09, residual support = 1.55: QG2 VAL 105 - HN THR 106 3.07 +/- 0.86 43.360% * 40.1631% (0.71 2.00 2.84) = 54.418% kept QG2 VAL 80 - HN LYS+ 81 3.43 +/- 0.92 26.913% * 53.7548% (0.42 4.60 23.47) = 45.207% * QG1 VAL 105 - HN THR 106 3.21 +/- 0.70 29.653% * 0.4045% (0.72 0.02 2.84) = 0.375% QD1 LEU 17 - HN LYS+ 81 9.63 +/- 1.45 0.033% * 0.3604% (0.64 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 81 11.15 +/- 0.77 0.012% * 0.3540% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 106 13.19 +/- 2.04 0.009% * 0.3091% (0.55 0.02 0.02) = 0.000% QG2 VAL 73 - HN THR 106 14.89 +/- 1.45 0.005% * 0.2937% (0.52 0.02 0.02) = 0.000% QG2 VAL 62 - HN LYS+ 81 13.05 +/- 0.86 0.004% * 0.3017% (0.54 0.02 0.02) = 0.000% QG2 VAL 73 - HN LYS+ 81 15.76 +/- 0.78 0.002% * 0.2623% (0.47 0.02 0.02) = 0.000% HG12 ILE 68 - HN THR 106 17.79 +/- 1.29 0.001% * 0.3378% (0.60 0.02 0.02) = 0.000% QG2 VAL 99 - HN LYS+ 81 14.15 +/- 0.77 0.003% * 0.1115% (0.20 0.02 0.02) = 0.000% QG2 ILE 29 - HN LYS+ 81 15.81 +/- 1.03 0.002% * 0.2481% (0.44 0.02 0.02) = 0.000% HG12 ILE 68 - HN LYS+ 81 17.68 +/- 0.85 0.001% * 0.3017% (0.54 0.02 0.02) = 0.000% QG2 VAL 62 - HN THR 106 19.15 +/- 1.87 0.001% * 0.3378% (0.60 0.02 0.02) = 0.000% QG2 VAL 99 - HN THR 106 17.38 +/- 1.27 0.001% * 0.1248% (0.22 0.02 0.02) = 0.000% QG2 ILE 29 - HN THR 106 21.72 +/- 1.18 0.000% * 0.2778% (0.49 0.02 0.02) = 0.000% QG2 VAL 105 - HN LYS+ 81 26.08 +/- 1.93 0.000% * 0.3580% (0.64 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 81 25.43 +/- 1.21 0.000% * 0.3612% (0.64 0.02 0.02) = 0.000% QG2 VAL 80 - HN THR 106 25.67 +/- 1.86 0.000% * 0.2617% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LYS+ 81 25.28 +/- 1.70 0.000% * 0.2760% (0.49 0.02 0.02) = 0.000% QD1 LEU 17 - HN THR 106 28.64 +/- 1.07 0.000% * 0.4036% (0.72 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN THR 106 29.66 +/- 1.48 0.000% * 0.3965% (0.71 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 741 (7.56, 7.57, 118.56 ppm): 1 diagonal assignment: * HN VAL 65 - HN VAL 65 (0.94) kept Peak 742 (0.70, 7.57, 118.56 ppm): 10 chemical-shift based assignments, quality = 0.501, support = 0.0108, residual support = 0.0108: QG2 ILE 48 - HN VAL 65 8.19 +/- 1.10 28.426% * 15.2512% (0.93 0.02 0.02) = 54.063% kept QG1 VAL 40 - HN VAL 65 7.78 +/- 1.45 40.502% * 3.6561% (0.22 0.02 0.02) = 18.466% QG2 ILE 101 - HN VAL 65 11.50 +/- 1.10 4.870% * 16.3716% (1.00 0.02 0.02) = 9.942% QD1 ILE 68 - HN VAL 65 8.95 +/- 0.53 17.560% * 3.2499% (0.20 0.02 0.02) = 7.117% QG2 ILE 68 - HN VAL 65 11.75 +/- 0.25 3.279% * 8.6400% (0.53 0.02 0.02) = 3.533% HG LEU 74 - HN VAL 65 12.34 +/- 0.66 2.535% * 9.9605% (0.61 0.02 0.02) = 3.149% QD1 ILE 19 - HN VAL 65 13.48 +/- 0.80 1.476% * 9.9605% (0.61 0.02 0.02) = 1.834% QG2 THR 96 - HN VAL 65 16.27 +/- 0.96 0.509% * 16.2767% (0.99 0.02 0.02) = 1.034% HG12 ILE 19 - HN VAL 65 15.81 +/- 1.00 0.566% * 7.9935% (0.49 0.02 0.02) = 0.564% QG2 VAL 94 - HN VAL 65 17.99 +/- 0.89 0.277% * 8.6400% (0.53 0.02 0.02) = 0.298% Distance limit 5.50 A violated in 20 structures by 2.69 A, eliminated. Peak unassigned. Peak 743 (2.00, 7.57, 118.56 ppm): Eliminated by volume filter. No tentative assignment possible. 15 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 PRO 112 - HN VAL 65 9.57 +/- 0.98 17.045% * 10.0610% (0.76 0.02 0.02) = 32.004% HB3 GLU- 75 - HN VAL 65 7.87 +/- 0.70 52.696% * 3.1729% (0.24 0.02 0.02) = 31.202% HG2 PRO 112 - HN VAL 65 10.55 +/- 0.88 9.153% * 7.0264% (0.53 0.02 0.02) = 12.002% HG2 PRO 116 - HN VAL 65 13.79 +/- 4.28 8.550% * 6.4081% (0.49 0.02 0.02) = 10.225% HB3 MET 118 - HN VAL 65 15.47 +/- 3.20 3.889% * 10.9963% (0.83 0.02 0.02) = 7.980% HB VAL 73 - HN VAL 65 12.15 +/- 0.86 4.457% * 2.6053% (0.20 0.02 0.02) = 2.167% HB2 LYS+ 108 - HN VAL 65 17.18 +/- 2.73 0.843% * 9.5597% (0.73 0.02 0.02) = 1.503% HG2 PRO 86 - HN VAL 65 18.63 +/- 1.89 0.347% * 11.8067% (0.90 0.02 0.02) = 0.765% HB3 GLU- 107 - HN VAL 65 18.23 +/- 2.34 0.593% * 5.9023% (0.45 0.02 0.02) = 0.654% HG3 PRO 104 - HN VAL 65 16.93 +/- 2.26 0.938% * 3.2827% (0.25 0.02 0.02) = 0.575% HB3 GLU- 54 - HN VAL 65 16.54 +/- 1.91 1.003% * 2.0313% (0.15 0.02 0.02) = 0.380% HB2 GLU- 18 - HN VAL 65 21.17 +/- 0.76 0.155% * 9.5597% (0.73 0.02 0.02) = 0.277% HB3 PRO 31 - HN VAL 65 19.34 +/- 0.82 0.282% * 3.6603% (0.28 0.02 0.02) = 0.193% HB2 HIS+ 14 - HN VAL 65 27.60 +/- 1.02 0.031% * 10.9963% (0.83 0.02 0.02) = 0.064% HB3 GLU- 10 - HN VAL 65 31.28 +/- 2.04 0.016% * 2.9310% (0.22 0.02 0.02) = 0.009% Reference assignment not found: HG2 GLU- 64 - HN VAL 65 Peak unassigned. Peak 744 (7.39, 7.57, 118.56 ppm): 2 chemical-shift based assignments, quality = 0.922, support = 2.69, residual support = 10.6: * T HN GLU- 64 - HN VAL 65 3.48 +/- 0.61 99.885% * 99.8410% (0.92 2.69 10.64) = 100.000% kept HE22 GLN 102 - HN VAL 65 11.77 +/- 2.15 0.115% * 0.1590% (0.20 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 745 (4.19, 7.57, 118.56 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 VAL 73 - HN VAL 65 12.04 +/- 0.37 52.863% * 25.2353% (0.61 0.02 0.02) = 46.855% HB3 SER 49 - HN VAL 65 13.07 +/- 1.02 34.542% * 32.9845% (0.79 0.02 0.02) = 40.018% HA ASP- 82 - HN VAL 65 15.65 +/- 1.36 12.232% * 30.2122% (0.73 0.02 0.02) = 12.980% HA GLU- 12 - HN VAL 65 28.03 +/- 2.06 0.362% * 11.5680% (0.28 0.02 0.02) = 0.147% Reference assignment not found: HA GLU- 64 - HN VAL 65 Peak unassigned. Peak 746 (4.24, 7.57, 118.56 ppm): 17 chemical-shift based assignments, quality = 0.341, support = 2.63, residual support = 10.6: O HA GLU- 64 - HN VAL 65 2.41 +/- 0.31 99.623% * 79.5085% (0.34 2.63 10.64) = 99.996% kept HA GLU- 75 - HN VAL 65 6.57 +/- 0.57 0.263% * 0.6651% (0.37 0.02 0.02) = 0.002% HA ASN 76 - HN VAL 65 9.09 +/- 1.09 0.042% * 1.2868% (0.73 0.02 0.02) = 0.001% HA PRO 59 - HN VAL 65 11.53 +/- 0.89 0.020% * 1.7102% (0.96 0.02 0.02) = 0.000% HA ALA 42 - HN VAL 65 11.24 +/- 0.92 0.012% * 1.5372% (0.87 0.02 0.02) = 0.000% HA SER 49 - HN VAL 65 12.82 +/- 0.87 0.012% * 1.4190% (0.80 0.02 0.02) = 0.000% HA ASN 119 - HN VAL 65 13.34 +/- 2.67 0.010% * 1.2173% (0.69 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 65 13.07 +/- 1.02 0.008% * 0.6859% (0.39 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 65 17.87 +/- 1.81 0.003% * 1.7370% (0.98 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 65 16.45 +/- 1.33 0.003% * 1.0748% (0.61 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 65 16.44 +/- 2.17 0.002% * 1.7370% (0.98 0.02 0.02) = 0.000% HA GLU- 107 - HN VAL 65 18.52 +/- 2.13 0.001% * 1.2173% (0.69 0.02 0.02) = 0.000% HA GLU- 56 - HN VAL 65 18.16 +/- 0.96 0.001% * 1.1464% (0.65 0.02 0.02) = 0.000% HA GLU- 18 - HN VAL 65 19.94 +/- 0.72 0.001% * 1.3543% (0.76 0.02 0.02) = 0.000% HA GLU- 10 - HN VAL 65 30.64 +/- 1.32 0.000% * 1.7370% (0.98 0.02 0.02) = 0.000% HA ALA 11 - HN VAL 65 30.31 +/- 1.58 0.000% * 1.4190% (0.80 0.02 0.02) = 0.000% HA GLU- 12 - HN VAL 65 28.03 +/- 2.06 0.000% * 0.5470% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 747 (2.10, 7.57, 118.56 ppm): 17 chemical-shift based assignments, quality = 0.928, support = 0.929, residual support = 0.699: * O HB VAL 65 - HN VAL 65 3.09 +/- 0.47 85.091% * 46.1872% (1.00 1.00 0.75) = 92.913% kept HG2 GLU- 64 - HN VAL 65 5.03 +/- 0.34 6.395% * 45.9301% (0.38 2.63 10.64) = 6.944% HG3 GLU- 64 - HN VAL 65 4.80 +/- 0.31 7.614% * 0.7049% (0.76 0.02 10.64) = 0.127% HB3 GLU- 75 - HN VAL 65 7.87 +/- 0.70 0.512% * 0.9215% (1.00 0.02 0.02) = 0.011% HG2 PRO 112 - HN VAL 65 10.55 +/- 0.88 0.086% * 0.7655% (0.83 0.02 0.02) = 0.002% HB2 MET 118 - HN VAL 65 15.11 +/- 3.29 0.052% * 0.8738% (0.94 0.02 0.02) = 0.001% HB3 LEU 43 - HN VAL 65 12.42 +/- 0.96 0.031% * 0.7060% (0.76 0.02 0.02) = 0.001% HB3 LYS+ 120 - HN VAL 65 13.42 +/- 2.34 0.068% * 0.2851% (0.31 0.02 0.02) = 0.000% HG2 GLU- 45 - HN VAL 65 10.77 +/- 1.12 0.071% * 0.1425% (0.15 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 65 19.53 +/- 3.75 0.009% * 0.7716% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN VAL 65 15.60 +/- 1.75 0.009% * 0.7060% (0.76 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 65 12.45 +/- 0.89 0.029% * 0.1849% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN VAL 65 16.67 +/- 2.00 0.008% * 0.6345% (0.69 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 65 14.22 +/- 1.40 0.017% * 0.1618% (0.17 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 65 17.57 +/- 1.80 0.006% * 0.2568% (0.28 0.02 0.02) = 0.000% HB VAL 87 - HN VAL 65 22.23 +/- 1.57 0.001% * 0.4860% (0.53 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 65 21.71 +/- 1.14 0.001% * 0.2819% (0.30 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): 9 chemical-shift based assignments, quality = 0.176, support = 2.62, residual support = 10.6: HG2 GLU- 64 - HN VAL 65 5.03 +/- 0.34 82.369% * 80.5094% (0.18 2.63 10.64) = 99.584% kept HB2 LYS+ 44 - HN VAL 65 7.03 +/- 0.40 11.901% * 0.9599% (0.28 0.02 0.02) = 0.172% HB3 PRO 116 - HN VAL 65 12.67 +/- 4.51 3.734% * 2.9948% (0.87 0.02 0.02) = 0.168% HG2 PRO 112 - HN VAL 65 10.55 +/- 0.88 1.147% * 3.1309% (0.91 0.02 0.02) = 0.054% HA1 GLY 58 - HN VAL 65 12.45 +/- 0.89 0.459% * 1.8960% (0.55 0.02 0.02) = 0.013% HB2 TYR 83 - HN VAL 65 13.04 +/- 1.20 0.323% * 1.4194% (0.41 0.02 0.02) = 0.007% HB3 PRO 86 - HN VAL 65 19.47 +/- 1.78 0.032% * 3.2659% (0.94 0.02 0.02) = 0.002% HB2 PRO 86 - HN VAL 65 20.53 +/- 1.66 0.022% * 2.3715% (0.69 0.02 0.02) = 0.001% HB3 PRO 35 - HN VAL 65 21.71 +/- 1.14 0.013% * 3.4521% (1.00 0.02 0.02) = 0.001% Reference assignment not found: HG3 GLU- 64 - HN VAL 65 Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 749 (2.44, 8.21, 118.40 ppm): 4 chemical-shift based assignments, quality = 0.371, support = 5.65, residual support = 72.8: * HG3 GLU- 45 - HN GLU- 45 3.27 +/- 0.54 99.894% * 98.1785% (0.37 5.65 72.83) = 99.999% kept HA1 GLY 58 - HN GLU- 45 11.61 +/- 1.04 0.080% * 0.7457% (0.80 0.02 0.02) = 0.001% HB3 PRO 35 - HN GLU- 45 14.49 +/- 1.00 0.020% * 0.5702% (0.61 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 45 18.42 +/- 1.18 0.005% * 0.5056% (0.54 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 8.21, 118.40 ppm): 11 chemical-shift based assignments, quality = 0.857, support = 2.24, residual support = 16.6: QG2 VAL 62 - HN GLU- 45 4.21 +/- 0.32 95.324% * 92.4915% (0.86 2.24 16.57) = 99.969% kept QG2 ILE 29 - HN GLU- 45 8.09 +/- 0.61 2.311% * 0.6902% (0.72 0.02 0.02) = 0.018% QG2 VAL 80 - HN GLU- 45 9.44 +/- 0.85 0.955% * 0.5765% (0.60 0.02 0.02) = 0.006% QG2 VAL 99 - HN GLU- 45 9.17 +/- 0.62 1.103% * 0.3242% (0.34 0.02 0.02) = 0.004% QD1 LEU 17 - HN GLU- 45 12.13 +/- 0.61 0.195% * 0.9421% (0.98 0.02 0.02) = 0.002% HG12 ILE 68 - HN GLU- 45 16.41 +/- 1.41 0.037% * 0.7611% (0.79 0.02 0.02) = 0.000% QG2 VAL 73 - HN GLU- 45 16.63 +/- 1.03 0.031% * 0.7264% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 45 19.07 +/- 1.86 0.017% * 0.9173% (0.95 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLU- 45 19.85 +/- 1.72 0.012% * 0.9317% (0.97 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 45 19.33 +/- 1.22 0.012% * 0.9484% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 45 23.78 +/- 2.52 0.004% * 0.6902% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.26, 8.21, 118.40 ppm): 18 chemical-shift based assignments, quality = 0.152, support = 3.39, residual support = 20.1: HB2 LYS+ 44 - HN GLU- 45 3.62 +/- 0.37 99.362% * 71.1361% (0.15 3.39 20.14) = 99.987% kept HB VAL 80 - HN GLU- 45 11.84 +/- 1.19 0.120% * 1.9745% (0.72 0.02 0.02) = 0.003% * HA1 GLY 58 - HN GLU- 45 11.61 +/- 1.04 0.124% * 1.2120% (0.44 0.02 0.02) = 0.002% HG2 GLU- 64 - HN GLU- 45 12.14 +/- 0.73 0.087% * 1.5853% (0.58 0.02 0.02) = 0.002% HG3 GLU- 64 - HN GLU- 45 11.39 +/- 0.69 0.125% * 0.7884% (0.29 0.02 0.02) = 0.001% HB3 PRO 35 - HN GLU- 45 14.49 +/- 1.00 0.033% * 2.5318% (0.92 0.02 0.02) = 0.001% HG3 GLU- 54 - HN GLU- 45 15.54 +/- 1.34 0.023% * 2.6653% (0.97 0.02 0.02) = 0.001% HG3 GLU- 75 - HN GLU- 45 14.56 +/- 1.44 0.032% * 1.7590% (0.64 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 45 15.94 +/- 1.95 0.021% * 1.7590% (0.64 0.02 0.02) = 0.001% HG3 GLU- 56 - HN GLU- 45 16.19 +/- 2.07 0.022% * 1.4306% (0.52 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 45 18.42 +/- 1.18 0.007% * 2.6774% (0.97 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 45 14.50 +/- 0.39 0.029% * 0.4762% (0.17 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 45 19.43 +/- 1.02 0.005% * 2.0780% (0.76 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 20.34 +/- 1.24 0.004% * 1.3854% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 45 24.24 +/- 3.83 0.002% * 1.7590% (0.64 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 45 26.20 +/- 1.92 0.001% * 2.7131% (0.99 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 45 24.83 +/- 2.50 0.001% * 1.6492% (0.60 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 45 24.77 +/- 2.59 0.002% * 0.4195% (0.15 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 752 (1.49, 8.21, 118.40 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 3.39, residual support = 20.1: HB3 LYS+ 44 - HN GLU- 45 3.95 +/- 0.34 99.692% * 97.6606% (0.76 3.39 20.14) = 99.999% kept HB3 LEU 67 - HN GLU- 45 11.09 +/- 1.16 0.283% * 0.1879% (0.25 0.02 0.02) = 0.001% QB ALA 70 - HN GLU- 45 17.93 +/- 0.89 0.014% * 0.6035% (0.79 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN GLU- 45 21.08 +/- 1.09 0.005% * 0.5177% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN GLU- 45 22.69 +/- 1.26 0.004% * 0.4267% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN GLU- 45 25.62 +/- 3.06 0.002% * 0.6035% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 753 (7.79, 8.22, 118.40 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 4.56, residual support = 20.4: * T HN THR 46 - HN GLU- 45 2.79 +/- 0.05 99.993% * 99.1470% (0.94 4.56 20.42) = 100.000% kept HN LYS+ 55 - HN GLU- 45 14.77 +/- 0.38 0.005% * 0.1346% (0.29 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 45 18.57 +/- 1.50 0.001% * 0.4362% (0.94 0.02 0.02) = 0.000% T HN ALA 93 - HN GLU- 45 19.95 +/- 0.73 0.001% * 0.2822% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.90, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 4.99, residual support = 20.1: * T HN LYS+ 44 - HN GLU- 45 2.49 +/- 0.13 100.000% * 99.7106% (0.71 4.99 20.14) = 100.000% kept HN LEU 90 - HN GLU- 45 20.04 +/- 1.15 0.000% * 0.2894% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 755 (2.02, 8.21, 118.40 ppm): 17 chemical-shift based assignments, quality = 0.195, support = 5.07, residual support = 72.7: * O HB2 GLU- 45 - HN GLU- 45 2.16 +/- 0.11 93.975% * 81.8204% (0.20 5.08 72.83) = 99.882% kept O HB3 GLU- 45 - HN GLU- 45 3.42 +/- 0.10 6.012% * 1.5027% (0.91 0.02 72.83) = 0.117% HB3 PRO 31 - HN GLU- 45 12.42 +/- 0.96 0.003% * 1.6279% (0.99 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 45 14.20 +/- 0.77 0.001% * 1.1821% (0.72 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 45 11.39 +/- 0.69 0.005% * 0.2846% (0.17 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 45 15.45 +/- 1.19 0.001% * 1.5399% (0.93 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 45 15.75 +/- 1.15 0.001% * 0.7272% (0.44 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 45 17.92 +/- 1.30 0.000% * 1.1182% (0.68 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 17.48 +/- 1.69 0.000% * 0.8565% (0.52 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 45 22.69 +/- 4.46 0.000% * 1.5027% (0.91 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 45 18.42 +/- 1.18 0.000% * 0.9874% (0.60 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 45 18.65 +/- 1.12 0.000% * 0.9874% (0.60 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 17.77 +/- 1.69 0.000% * 0.6692% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 22.77 +/- 2.11 0.000% * 1.0531% (0.64 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 45 23.78 +/- 3.46 0.000% * 0.9874% (0.60 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 45 24.82 +/- 2.06 0.000% * 1.6135% (0.98 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 25.03 +/- 1.79 0.000% * 1.5399% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 758 (8.21, 8.22, 118.42 ppm): 1 diagonal assignment: * HN GLU- 45 - HN GLU- 45 (0.95) kept Peak 759 (2.43, 8.22, 118.42 ppm): 3 chemical-shift based assignments, quality = 0.583, support = 0.0155, residual support = 0.0155: HA1 GLY 58 - HN GLU- 45 11.61 +/- 1.04 73.765% * 38.8947% (0.75 0.02 0.02) = 77.462% kept HB3 PRO 35 - HN GLU- 45 14.49 +/- 1.00 21.104% * 32.6339% (0.63 0.02 0.02) = 18.594% HG2 PRO 112 - HN GLU- 45 18.42 +/- 1.18 5.131% * 28.4714% (0.55 0.02 0.02) = 3.944% Reference assignment not found: HG3 GLU- 45 - HN GLU- 45 Distance limit 5.50 A violated in 20 structures by 6.11 A, eliminated. Peak unassigned. Peak 761 (0.93, 8.22, 118.42 ppm): 12 chemical-shift based assignments, quality = 0.73, support = 2.24, residual support = 16.6: QG2 VAL 62 - HN GLU- 45 4.21 +/- 0.32 95.319% * 91.3448% (0.73 2.24 16.57) = 99.967% kept QG2 ILE 29 - HN GLU- 45 8.09 +/- 0.61 2.311% * 0.6463% (0.58 0.02 0.02) = 0.017% QG2 VAL 80 - HN GLU- 45 9.44 +/- 0.85 0.955% * 0.7737% (0.69 0.02 0.02) = 0.008% QG2 VAL 99 - HN GLU- 45 9.17 +/- 0.62 1.103% * 0.2657% (0.24 0.02 0.02) = 0.003% QD1 LEU 17 - HN GLU- 45 12.13 +/- 0.61 0.195% * 1.0632% (0.95 0.02 0.02) = 0.002% HG12 ILE 68 - HN GLU- 45 16.41 +/- 1.41 0.037% * 0.9556% (0.86 0.02 0.02) = 0.000% QG2 VAL 73 - HN GLU- 45 16.63 +/- 1.03 0.031% * 0.6893% (0.62 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 45 19.07 +/- 1.86 0.017% * 1.0632% (0.95 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLU- 45 19.85 +/- 1.72 0.012% * 1.0655% (0.96 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 45 19.33 +/- 1.22 0.012% * 1.0561% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 45 23.78 +/- 2.52 0.004% * 0.8900% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 45 24.25 +/- 4.66 0.005% * 0.1866% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.49, 8.22, 118.42 ppm): 7 chemical-shift based assignments, quality = 0.857, support = 3.39, residual support = 20.1: HB3 LYS+ 44 - HN GLU- 45 3.95 +/- 0.34 77.668% * 98.0420% (0.86 3.39 20.14) = 99.970% kept HG13 ILE 48 - HN GLU- 45 5.20 +/- 0.97 22.099% * 0.0995% (0.15 0.02 16.49) = 0.029% HB3 LEU 67 - HN GLU- 45 11.09 +/- 1.16 0.214% * 0.2420% (0.36 0.02 0.02) = 0.001% QB ALA 70 - HN GLU- 45 17.93 +/- 0.89 0.010% * 0.5952% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN GLU- 45 21.08 +/- 1.09 0.004% * 0.3392% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN GLU- 45 22.69 +/- 1.26 0.003% * 0.2651% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN GLU- 45 25.62 +/- 3.06 0.002% * 0.4171% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 763 (4.22, 8.22, 118.42 ppm): 11 chemical-shift based assignments, quality = 0.618, support = 2.24, residual support = 9.97: * HA ALA 42 - HN GLU- 45 3.44 +/- 0.21 99.262% * 92.1093% (0.62 2.24 9.98) = 99.994% kept HB3 SER 49 - HN GLU- 45 8.82 +/- 0.30 0.368% * 0.7302% (0.55 0.02 0.02) = 0.003% HA SER 49 - HN GLU- 45 9.28 +/- 0.12 0.269% * 0.9220% (0.69 0.02 0.02) = 0.003% HA GLU- 18 - HN GLU- 45 12.65 +/- 0.80 0.049% * 0.9703% (0.73 0.02 0.02) = 0.001% HA PRO 59 - HN GLU- 45 13.50 +/- 0.78 0.030% * 0.2827% (0.21 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 45 16.29 +/- 0.59 0.009% * 0.5692% (0.43 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 45 17.59 +/- 0.60 0.006% * 0.8722% (0.66 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 45 20.06 +/- 1.89 0.003% * 1.2669% (0.95 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 45 24.02 +/- 1.70 0.001% * 1.1387% (0.86 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 45 23.85 +/- 1.35 0.001% * 0.5692% (0.43 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 45 24.05 +/- 1.83 0.001% * 0.5692% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 764 (2.02, 8.22, 118.42 ppm): 17 chemical-shift based assignments, quality = 0.265, support = 5.08, residual support = 72.8: * O HB2 GLU- 45 - HN GLU- 45 2.16 +/- 0.11 93.975% * 86.7542% (0.27 5.08 72.83) = 99.911% kept O HB3 GLU- 45 - HN GLU- 45 3.42 +/- 0.10 6.012% * 1.2042% (0.94 0.02 72.83) = 0.089% HB3 PRO 31 - HN GLU- 45 12.42 +/- 0.96 0.003% * 1.2042% (0.94 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 45 11.39 +/- 0.69 0.005% * 0.2330% (0.18 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 45 15.45 +/- 1.19 0.001% * 1.2177% (0.95 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 45 14.20 +/- 0.77 0.001% * 0.7452% (0.58 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 45 15.75 +/- 1.15 0.001% * 0.5856% (0.46 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 45 17.92 +/- 1.30 0.000% * 0.6955% (0.54 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 17.77 +/- 1.69 0.000% * 0.6464% (0.50 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 17.48 +/- 1.69 0.000% * 0.5051% (0.39 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 45 22.69 +/- 4.46 0.000% * 1.0262% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 45 18.42 +/- 1.18 0.000% * 0.7564% (0.59 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 45 18.65 +/- 1.12 0.000% * 0.5980% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 22.77 +/- 2.11 0.000% * 0.9389% (0.73 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 45 24.82 +/- 2.06 0.000% * 1.2258% (0.95 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 45 23.78 +/- 3.46 0.000% * 0.5980% (0.47 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 25.03 +/- 1.79 0.000% * 1.0657% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 765 (2.25, 8.22, 118.42 ppm): Eliminated by volume filter. No tentative assignment possible. 17 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB VAL 80 - HN GLU- 45 11.84 +/- 1.19 18.205% * 6.0598% (0.62 0.02 0.02) = 21.885% * HA1 GLY 58 - HN GLU- 45 11.61 +/- 1.04 19.018% * 4.1403% (0.42 0.02 0.02) = 15.620% HG2 GLU- 64 - HN GLU- 45 12.14 +/- 0.73 13.676% * 5.6376% (0.58 0.02 0.02) = 15.295% HG3 GLU- 64 - HN GLU- 45 11.39 +/- 0.69 20.359% * 2.8436% (0.29 0.02 0.02) = 11.485% HB3 PRO 35 - HN GLU- 45 14.49 +/- 1.00 5.080% * 8.6726% (0.88 0.02 0.02) = 8.740% HG3 GLU- 54 - HN GLU- 45 15.54 +/- 1.34 3.695% * 8.8612% (0.90 0.02 0.02) = 6.494% HG3 GLU- 75 - HN GLU- 45 14.56 +/- 1.44 5.209% * 5.3034% (0.54 0.02 0.02) = 5.481% HG2 GLU- 56 - HN GLU- 45 15.94 +/- 1.95 3.469% * 6.8021% (0.69 0.02 0.02) = 4.681% HG3 GLU- 56 - HN GLU- 45 16.19 +/- 2.07 3.109% * 5.6816% (0.58 0.02 0.02) = 3.504% HG2 PRO 112 - HN GLU- 45 18.42 +/- 1.18 1.144% * 9.2395% (0.94 0.02 0.02) = 2.098% HB3 PRO 52 - HN GLU- 45 14.50 +/- 0.39 4.635% * 2.0855% (0.21 0.02 0.02) = 1.917% HB3 ASN 15 - HN GLU- 45 19.43 +/- 1.02 0.837% * 7.8243% (0.80 0.02 0.02) = 1.300% HB3 PRO 112 - HN GLU- 45 20.34 +/- 1.24 0.634% * 4.0746% (0.42 0.02 0.02) = 0.513% HB3 LYS+ 117 - HN GLU- 45 24.24 +/- 3.83 0.322% * 5.3034% (0.54 0.02 0.02) = 0.339% HG3 GLU- 10 - HN GLU- 45 24.83 +/- 2.50 0.223% * 6.4346% (0.66 0.02 0.02) = 0.284% HG3 GLU- 107 - HN GLU- 45 26.20 +/- 1.92 0.154% * 9.1819% (0.94 0.02 0.02) = 0.280% HG3 GLU- 109 - HN GLU- 45 24.77 +/- 2.59 0.232% * 1.8538% (0.19 0.02 0.02) = 0.085% Reference assignment eliminated. Peak unassigned. Peak 766 (4.14, 8.11, 118.45 ppm): 9 chemical-shift based assignments, quality = 0.434, support = 1.72, residual support = 8.37: O HA VAL 87 - HN SER 88 2.86 +/- 0.53 56.555% * 49.8230% (0.76 2.99 14.58) = 57.418% kept * O HB2 SER 88 - HN SER 88 3.07 +/- 0.61 43.442% * 48.1024% (0.94 2.31 14.93) = 42.582% HA2 GLY 71 - HN SER 88 16.24 +/- 1.18 0.002% * 0.3845% (0.87 0.02 0.02) = 0.000% HD2 PRO 59 - HN SER 88 26.09 +/- 2.31 0.000% * 0.3183% (0.72 0.02 0.02) = 0.000% HA LYS+ 110 - HN SER 88 26.38 +/- 2.26 0.000% * 0.3613% (0.82 0.02 0.02) = 0.000% HA ARG+ 53 - HN SER 88 24.68 +/- 1.14 0.000% * 0.2526% (0.57 0.02 0.02) = 0.000% HB3 SER 49 - HN SER 88 27.42 +/- 1.33 0.000% * 0.4154% (0.94 0.02 0.02) = 0.000% HA VAL 105 - HN SER 88 34.21 +/- 1.55 0.000% * 0.1712% (0.39 0.02 0.02) = 0.000% HB THR 106 - HN SER 88 35.89 +/- 1.83 0.000% * 0.1712% (0.39 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 3.26, residual support = 14.9: O HB3 SER 88 - HN SER 88 3.58 +/- 0.40 71.618% * 91.7259% (0.39 3.27 14.93) = 99.675% kept HB2 SER 85 - HN SER 88 5.11 +/- 1.49 22.772% * 0.6118% (0.42 0.02 0.02) = 0.211% HD2 PRO 86 - HN SER 88 5.93 +/- 1.38 5.597% * 1.3376% (0.92 0.02 0.02) = 0.114% HD3 PRO 35 - HN SER 88 16.80 +/- 1.49 0.008% * 1.3616% (0.94 0.02 0.02) = 0.000% HA GLU- 45 - HN SER 88 22.58 +/- 1.51 0.001% * 1.0429% (0.72 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 88 22.67 +/- 1.57 0.001% * 0.9909% (0.68 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 88 21.85 +/- 2.10 0.001% * 0.6643% (0.46 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 88 21.79 +/- 1.80 0.001% * 0.2390% (0.17 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 88 31.17 +/- 2.54 0.000% * 1.3616% (0.94 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 88 28.56 +/- 2.29 0.000% * 0.6643% (0.46 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 87 - HN SER 88 Distance limit 5.50 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 = 14.6: * T HN VAL 87 - HN SER 88 3.78 +/- 0.99 98.323% * 98.8177% (0.93 3.51 14.58) = 99.993% kept HN ALA 93 - HN SER 88 8.66 +/- 1.00 1.669% * 0.4124% (0.68 0.02 0.02) = 0.007% HN THR 46 - HN SER 88 20.22 +/- 1.25 0.007% * 0.5567% (0.92 0.02 0.02) = 0.000% HN LYS+ 55 - HN SER 88 28.36 +/- 1.02 0.001% * 0.2132% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.902, support = 0.0191, residual support = 0.0191: HA ASN 15 - HN SER 88 13.72 +/- 0.84 87.282% * 76.4148% (0.94 0.02 0.02) = 95.696% kept HA LEU 23 - HN SER 88 19.33 +/- 1.44 12.718% * 23.5852% (0.29 0.02 0.02) = 4.304% Distance limit 5.50 A violated in 20 structures by 8.22 A, eliminated. Peak unassigned. Peak 771 (4.39, 8.11, 118.45 ppm): 16 chemical-shift based assignments, quality = 0.87, support = 4.07, residual support = 14.9: * O HA SER 88 - HN SER 88 2.63 +/- 0.30 97.490% * 95.7085% (0.87 4.07 14.93) = 99.991% kept HA PRO 86 - HN SER 88 6.15 +/- 0.83 1.491% * 0.2683% (0.50 0.02 0.02) = 0.004% HA THR 95 - HN SER 88 6.66 +/- 1.10 0.804% * 0.4824% (0.89 0.02 0.02) = 0.004% HA ALA 91 - HN SER 88 8.34 +/- 1.24 0.206% * 0.4259% (0.79 0.02 0.02) = 0.001% HA ALA 37 - HN SER 88 14.45 +/- 1.97 0.005% * 0.2887% (0.53 0.02 0.02) = 0.000% HA HIS+ 14 - HN SER 88 16.91 +/- 1.02 0.002% * 0.1914% (0.35 0.02 0.02) = 0.000% HA SER 27 - HN SER 88 22.20 +/- 1.47 0.000% * 0.3093% (0.57 0.02 0.02) = 0.000% HA LYS+ 66 - HN SER 88 19.40 +/- 1.13 0.001% * 0.1009% (0.19 0.02 0.02) = 0.000% HA PRO 112 - HN SER 88 24.71 +/- 1.25 0.000% * 0.3503% (0.65 0.02 0.02) = 0.000% HA TRP 51 - HN SER 88 23.27 +/- 1.00 0.000% * 0.2096% (0.39 0.02 0.02) = 0.000% HA ASN 57 - HN SER 88 30.22 +/- 1.59 0.000% * 0.4921% (0.91 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 88 27.44 +/- 1.89 0.000% * 0.2286% (0.42 0.02 0.02) = 0.000% HA PRO 116 - HN SER 88 29.59 +/- 3.06 0.000% * 0.3093% (0.57 0.02 0.02) = 0.000% HA2 GLY 26 - HN SER 88 23.22 +/- 1.36 0.000% * 0.0787% (0.15 0.02 0.02) = 0.000% HA PRO 104 - HN SER 88 33.17 +/- 1.69 0.000% * 0.4423% (0.82 0.02 0.02) = 0.000% HB THR 61 - HN SER 88 27.69 +/- 1.13 0.000% * 0.1135% (0.21 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 10.14 +/- 0.95 100.000% *100.0000% (0.35 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 4.64 A, eliminated. Peak unassigned. Peak 773 (0.91, 8.11, 118.45 ppm): 14 chemical-shift based assignments, quality = 0.721, support = 3.89, residual support = 14.6: * QG2 VAL 87 - HN SER 88 2.61 +/- 0.68 98.153% * 95.4056% (0.72 3.89 14.58) = 99.996% kept QD1 LEU 17 - HN SER 88 6.66 +/- 1.40 1.553% * 0.1784% (0.26 0.02 0.02) = 0.003% QG2 VAL 80 - HN SER 88 10.46 +/- 1.49 0.075% * 0.4902% (0.72 0.02 0.02) = 0.000% QG1 VAL 80 - HN SER 88 10.06 +/- 2.19 0.090% * 0.2637% (0.39 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN SER 88 9.56 +/- 1.32 0.083% * 0.2188% (0.32 0.02 0.02) = 0.000% QG2 VAL 40 - HN SER 88 12.16 +/- 1.25 0.024% * 0.4902% (0.72 0.02 0.02) = 0.000% QD1 LEU 67 - HN SER 88 12.84 +/- 0.83 0.014% * 0.5753% (0.85 0.02 0.02) = 0.000% QG1 VAL 47 - HN SER 88 17.01 +/- 1.38 0.003% * 0.5358% (0.79 0.02 0.02) = 0.000% HG12 ILE 68 - HN SER 88 17.76 +/- 1.08 0.002% * 0.3632% (0.53 0.02 0.02) = 0.000% QG2 VAL 125 - HN SER 88 19.36 +/- 4.87 0.002% * 0.0990% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN SER 88 26.31 +/- 2.43 0.000% * 0.4150% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN SER 88 31.73 +/- 3.15 0.000% * 0.6068% (0.89 0.02 0.02) = 0.000% QG2 VAL 105 - HN SER 88 27.66 +/- 1.73 0.000% * 0.1980% (0.29 0.02 0.02) = 0.000% QG1 VAL 105 - HN SER 88 27.07 +/- 1.88 0.000% * 0.1600% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 774 (7.90, 7.90, 118.11 ppm): 1 diagonal assignment: * HN LYS+ 44 - HN LYS+ 44 (0.78) kept Peak 775 (0.76, 7.90, 118.11 ppm): 4 chemical-shift based assignments, quality = 0.904, support = 4.01, residual support = 18.0: * HG3 LYS+ 44 - HN LYS+ 44 3.67 +/- 0.67 96.686% * 99.5483% (0.90 4.01 18.04) = 99.994% kept QG2 ILE 48 - HN LYS+ 44 7.02 +/- 0.36 3.012% * 0.1708% (0.31 0.02 0.02) = 0.005% HG3 LYS+ 66 - HN LYS+ 44 11.58 +/- 1.08 0.166% * 0.2043% (0.37 0.02 0.02) = 0.000% QD1 ILE 68 - HN LYS+ 44 11.86 +/- 1.07 0.136% * 0.0767% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.26, 7.90, 118.11 ppm): 16 chemical-shift based assignments, quality = 0.308, support = 4.46, residual support = 18.0: O HB2 LYS+ 44 - HN LYS+ 44 2.31 +/- 0.30 99.936% * 88.3387% (0.31 4.46 18.04) = 99.999% kept HB VAL 80 - HN LYS+ 44 9.69 +/- 1.19 0.029% * 1.0993% (0.85 0.02 0.02) = 0.000% HG3 GLU- 75 - HN LYS+ 44 12.97 +/- 1.31 0.005% * 1.0422% (0.81 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 44 12.00 +/- 0.84 0.007% * 0.6017% (0.47 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 44 13.84 +/- 0.96 0.003% * 1.1020% (0.86 0.02 0.02) = 0.000% HG3 GLU- 64 - HN LYS+ 44 11.35 +/- 0.85 0.010% * 0.2851% (0.22 0.02 0.02) = 0.000% * HA1 GLY 58 - HN LYS+ 44 12.76 +/- 1.02 0.005% * 0.5334% (0.41 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 44 16.60 +/- 1.24 0.001% * 1.1215% (0.87 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 44 16.65 +/- 1.11 0.001% * 1.1365% (0.88 0.02 0.02) = 0.000% HB3 PRO 112 - HN LYS+ 44 18.58 +/- 1.17 0.000% * 0.9034% (0.70 0.02 0.02) = 0.000% HG2 GLU- 56 - HN LYS+ 44 17.92 +/- 1.84 0.001% * 0.4361% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LYS+ 44 22.91 +/- 3.76 0.000% * 1.0422% (0.81 0.02 0.02) = 0.000% HB3 ASN 15 - HN LYS+ 44 18.96 +/- 0.81 0.001% * 0.5656% (0.44 0.02 0.02) = 0.000% HG3 GLU- 56 - HN LYS+ 44 18.14 +/- 1.94 0.001% * 0.3231% (0.25 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 44 25.74 +/- 1.92 0.000% * 1.0727% (0.83 0.02 0.02) = 0.000% HG3 GLU- 10 - HN LYS+ 44 23.85 +/- 2.61 0.000% * 0.3964% (0.31 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 4.19, residual support = 18.0: O HA LYS+ 44 - HN LYS+ 44 2.86 +/- 0.04 99.992% * 99.4849% (0.69 4.19 18.04) = 100.000% kept HA1 GLY 30 - HN LYS+ 44 14.31 +/- 0.57 0.007% * 0.1383% (0.20 0.02 0.02) = 0.000% HA1 GLY 26 - HN LYS+ 44 18.78 +/- 0.84 0.001% * 0.3768% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.08, 7.90, 118.11 ppm): 15 chemical-shift based assignments, quality = 0.225, support = 4.98, residual support = 12.4: HB3 LEU 43 - HN LYS+ 44 4.10 +/- 0.38 86.484% * 86.6971% (0.23 4.99 12.37) = 99.855% kept HB VAL 65 - HN LYS+ 44 6.76 +/- 1.11 6.082% * 0.9013% (0.58 0.02 0.02) = 0.073% HB VAL 62 - HN LYS+ 44 6.85 +/- 0.93 6.736% * 0.7330% (0.48 0.02 0.02) = 0.066% HG3 GLU- 64 - HN LYS+ 44 11.35 +/- 0.85 0.220% * 0.8947% (0.58 0.02 0.02) = 0.003% HB3 GLU- 75 - HN LYS+ 44 14.04 +/- 1.09 0.059% * 1.3723% (0.89 0.02 0.02) = 0.001% HG2 GLU- 64 - HN LYS+ 44 12.00 +/- 0.84 0.158% * 0.3797% (0.25 0.02 0.02) = 0.001% HA1 GLY 58 - HN LYS+ 44 12.76 +/- 1.02 0.108% * 0.2562% (0.17 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 44 13.84 +/- 0.96 0.074% * 0.3604% (0.23 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 44 15.91 +/- 0.94 0.027% * 0.9013% (0.58 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 44 16.65 +/- 1.11 0.021% * 1.1030% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LYS+ 44 19.37 +/- 1.57 0.009% * 1.1637% (0.75 0.02 0.02) = 0.000% HB2 MET 118 - HN LYS+ 44 21.67 +/- 3.28 0.008% * 1.1637% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LYS+ 44 21.42 +/- 2.36 0.005% * 1.3656% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LYS+ 44 22.19 +/- 2.49 0.005% * 1.3901% (0.90 0.02 0.02) = 0.000% HB VAL 125 - HN LYS+ 44 24.29 +/- 4.20 0.004% * 1.3179% (0.85 0.02 0.02) = 0.000% Reference assignment not found: HB2 LEU 43 - HN LYS+ 44 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.20, 7.90, 118.11 ppm): 7 chemical-shift based assignments, quality = 0.621, support = 4.99, residual support = 20.1: * T HN GLU- 45 - HN LYS+ 44 2.49 +/- 0.13 99.993% * 97.5598% (0.62 4.99 20.14) = 100.000% kept HN ALA 33 - HN LYS+ 44 13.84 +/- 0.79 0.004% * 0.5490% (0.87 0.02 0.02) = 0.000% HN LYS+ 117 - HN LYS+ 44 21.18 +/- 3.55 0.001% * 0.5638% (0.90 0.02 0.02) = 0.000% HN VAL 94 - HN LYS+ 44 16.53 +/- 0.57 0.001% * 0.2339% (0.37 0.02 0.02) = 0.000% HN ASN 119 - HN LYS+ 44 20.21 +/- 2.87 0.001% * 0.4934% (0.78 0.02 0.02) = 0.000% HN ALA 11 - HN LYS+ 44 22.00 +/- 1.13 0.000% * 0.3450% (0.55 0.02 0.02) = 0.000% HN VAL 105 - HN LYS+ 44 21.79 +/- 1.20 0.000% * 0.2550% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.48, 7.90, 118.11 ppm): 9 chemical-shift based assignments, quality = 0.875, support = 4.19, residual support = 18.0: O HB3 LYS+ 44 - HN LYS+ 44 3.19 +/- 0.44 96.705% * 98.4876% (0.87 4.19 18.04) = 99.995% kept HG13 ILE 48 - HN LYS+ 44 6.24 +/- 0.90 2.882% * 0.1318% (0.25 0.02 0.02) = 0.004% * HB3 LEU 67 - HN LYS+ 44 9.08 +/- 1.13 0.306% * 0.2685% (0.50 0.02 0.02) = 0.001% HG3 LYS+ 60 - HN LYS+ 44 11.43 +/- 1.11 0.067% * 0.0732% (0.14 0.02 0.02) = 0.000% QB ALA 70 - HN LYS+ 44 16.23 +/- 0.96 0.007% * 0.4731% (0.88 0.02 0.02) = 0.000% HG2 PRO 59 - HN LYS+ 44 13.56 +/- 1.75 0.027% * 0.0732% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN LYS+ 44 18.98 +/- 1.13 0.003% * 0.1617% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN LYS+ 44 20.64 +/- 1.34 0.002% * 0.1182% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN LYS+ 44 24.77 +/- 3.13 0.001% * 0.2126% (0.40 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 781 (0.91, 7.90, 118.11 ppm): 14 chemical-shift based assignments, quality = 0.754, support = 2.25, residual support = 11.2: QG2 VAL 40 - HN LYS+ 44 3.97 +/- 0.51 89.517% * 93.0473% (0.75 2.25 11.17) = 99.907% kept QG1 VAL 47 - HN LYS+ 44 6.83 +/- 0.26 4.448% * 0.8869% (0.81 0.02 12.61) = 0.047% QG2 VAL 80 - HN LYS+ 44 7.67 +/- 0.93 2.880% * 0.6793% (0.62 0.02 0.02) = 0.023% QG1 VAL 80 - HN LYS+ 44 8.16 +/- 1.02 1.914% * 0.4814% (0.44 0.02 0.02) = 0.011% * QD1 LEU 67 - HN LYS+ 44 9.05 +/- 0.71 0.817% * 0.9355% (0.85 0.02 0.02) = 0.009% QD1 LEU 17 - HN LYS+ 44 10.93 +/- 0.53 0.255% * 0.2202% (0.20 0.02 0.02) = 0.001% QG2 VAL 87 - HN LYS+ 44 13.99 +/- 1.19 0.058% * 0.8260% (0.75 0.02 0.02) = 0.001% HG12 ILE 68 - HN LYS+ 44 14.85 +/- 1.35 0.046% * 0.4814% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LYS+ 44 22.95 +/- 4.52 0.008% * 0.9693% (0.89 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 44 16.72 +/- 1.89 0.023% * 0.2750% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LYS+ 44 22.54 +/- 2.47 0.005% * 0.5599% (0.51 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 44 19.24 +/- 2.87 0.011% * 0.1957% (0.18 0.02 0.02) = 0.000% QG2 VAL 105 - HN LYS+ 44 19.87 +/- 1.77 0.009% * 0.2466% (0.23 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 44 19.30 +/- 1.23 0.008% * 0.1957% (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 782 (1.80, 7.90, 118.11 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LYS+ 63 - HN LYS+ 44 12.02 +/- 0.80 28.159% * 14.4623% (0.90 0.02 0.02) = 38.692% HG3 LYS+ 63 - HN LYS+ 44 12.63 +/- 0.85 20.804% * 11.0525% (0.69 0.02 0.02) = 21.846% HG3 ARG+ 53 - HN LYS+ 44 13.65 +/- 0.45 12.703% * 8.7719% (0.55 0.02 0.02) = 10.586% HG2 PRO 31 - HN LYS+ 44 14.71 +/- 0.62 8.140% * 11.5805% (0.72 0.02 0.02) = 8.956% HB3 GLU- 18 - HN LYS+ 44 12.83 +/- 0.76 18.624% * 4.9332% (0.31 0.02 0.02) = 8.729% HB3 ARG+ 84 - HN LYS+ 44 16.14 +/- 2.33 7.907% * 11.5805% (0.72 0.02 0.02) = 8.700% HB3 LYS+ 108 - HN LYS+ 44 23.63 +/- 2.29 0.565% * 14.4623% (0.90 0.02 0.02) = 0.777% HD3 LYS+ 72 - HN LYS+ 44 20.73 +/- 1.61 1.134% * 6.4839% (0.41 0.02 0.02) = 0.698% HB2 GLU- 109 - HN LYS+ 44 23.26 +/- 2.17 0.600% * 8.1879% (0.51 0.02 0.02) = 0.467% HD3 LYS+ 117 - HN LYS+ 44 24.17 +/- 4.22 0.726% * 4.0211% (0.25 0.02 0.02) = 0.277% HG3 LYS+ 108 - HN LYS+ 44 23.91 +/- 3.22 0.639% * 4.4638% (0.28 0.02 0.02) = 0.271% Reference assignment not found: HB3 LYS+ 44 - HN LYS+ 44 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 17.14 +/- 1.22 100.000% *100.0000% (0.18 0.02 0.02) = 100.000% kept Reference assignment not found: HA LYS+ 44 - HN LYS+ 44 Distance limit 5.50 A violated in 20 structures by 11.64 A, eliminated. Peak unassigned. Peak 784 (8.82, 8.83, 118.01 ppm): 1 diagonal assignment: * HN LYS+ 60 - HN LYS+ 60 (0.89) kept Peak 785 (4.26, 8.83, 118.01 ppm): 25 chemical-shift based assignments, quality = 0.681, support = 2.72, residual support = 11.0: HD3 PRO 59 - HN LYS+ 60 2.98 +/- 0.89 65.858% * 87.3652% (0.68 2.73 11.07) = 99.674% kept * O HA PRO 59 - HN LYS+ 60 3.34 +/- 0.20 32.001% * 0.5661% (0.60 0.02 11.07) = 0.314% HA VAL 65 - HN LYS+ 60 7.24 +/- 0.89 0.359% * 0.7132% (0.76 0.02 0.02) = 0.004% HA SER 49 - HN LYS+ 60 6.11 +/- 1.05 1.142% * 0.1440% (0.15 0.02 0.02) = 0.003% HA GLU- 64 - HN LYS+ 60 8.73 +/- 0.69 0.121% * 0.9148% (0.98 0.02 0.67) = 0.002% HB3 SER 49 - HN LYS+ 60 7.48 +/- 1.15 0.372% * 0.2356% (0.25 0.02 0.02) = 0.002% HA GLU- 56 - HN LYS+ 60 10.42 +/- 1.04 0.039% * 0.8829% (0.94 0.02 0.02) = 0.001% HA PRO 52 - HN LYS+ 60 10.63 +/- 1.16 0.026% * 0.6411% (0.68 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 60 9.95 +/- 1.36 0.051% * 0.3184% (0.34 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 60 13.43 +/- 1.19 0.008% * 0.9250% (0.99 0.02 0.02) = 0.000% HA GLU- 107 - HN LYS+ 60 17.28 +/- 1.64 0.003% * 0.8615% (0.92 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 60 17.09 +/- 1.21 0.002% * 0.8370% (0.89 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 60 13.40 +/- 0.87 0.007% * 0.1847% (0.20 0.02 0.02) = 0.000% HA ASN 119 - HN LYS+ 60 20.57 +/- 3.04 0.001% * 0.8615% (0.92 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 60 16.52 +/- 1.93 0.003% * 0.3184% (0.34 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 60 15.10 +/- 1.34 0.005% * 0.1440% (0.15 0.02 0.02) = 0.000% HA VAL 122 - HN LYS+ 60 19.72 +/- 1.87 0.001% * 0.4184% (0.45 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 60 22.12 +/- 1.83 0.000% * 0.6411% (0.68 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 60 22.13 +/- 1.02 0.000% * 0.6037% (0.64 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 60 23.06 +/- 1.46 0.000% * 0.6411% (0.68 0.02 0.02) = 0.000% HB3 CYS 121 - HN LYS+ 60 19.97 +/- 2.11 0.001% * 0.2078% (0.22 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 60 21.23 +/- 0.98 0.000% * 0.1263% (0.13 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 60 27.16 +/- 1.50 0.000% * 0.3503% (0.37 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 60 32.62 +/- 1.59 0.000% * 0.7795% (0.83 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 60 32.99 +/- 1.16 0.000% * 0.3184% (0.34 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.17 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 = 4.01, residual support = 18.8: * T HN THR 61 - HN LYS+ 60 4.22 +/- 0.34 96.086% * 99.8979% (0.96 4.01 18.83) = 99.996% kept HN GLU- 64 - HN LYS+ 60 7.26 +/- 0.57 3.914% * 0.1021% (0.20 0.02 0.67) = 0.004% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 787 (1.84, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.681, support = 4.85, residual support = 44.5: O HB3 LYS+ 60 - HN LYS+ 60 3.73 +/- 0.21 65.188% * 96.9254% (0.68 4.86 44.64) = 99.699% kept * O HB2 PRO 59 - HN LYS+ 60 4.22 +/- 0.47 34.472% * 0.5489% (0.94 0.02 11.07) = 0.299% HB2 LYS+ 66 - HN LYS+ 60 9.95 +/- 1.24 0.227% * 0.5600% (0.96 0.02 0.02) = 0.002% HB2 PRO 104 - HN LYS+ 60 12.54 +/- 1.42 0.062% * 0.3520% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 60 17.37 +/- 3.42 0.017% * 0.2824% (0.48 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 60 16.81 +/- 2.31 0.013% * 0.1447% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 60 15.96 +/- 1.56 0.012% * 0.0902% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 60 20.64 +/- 1.41 0.002% * 0.3754% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 60 22.91 +/- 4.51 0.003% * 0.3053% (0.52 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 60 21.41 +/- 1.08 0.002% * 0.2178% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 60 22.89 +/- 1.74 0.001% * 0.1979% (0.34 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 788 (1.42, 8.83, 118.01 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 0.0116, residual support = 0.0116: HD3 LYS+ 44 - HN LYS+ 60 10.35 +/- 1.42 49.541% * 11.5645% (0.98 0.02 0.02) = 58.060% kept HG13 ILE 100 - HN LYS+ 60 12.43 +/- 1.01 16.307% * 7.6323% (0.64 0.02 0.02) = 12.613% HG3 LYS+ 55 - HN LYS+ 60 13.65 +/- 1.36 12.383% * 8.5672% (0.72 0.02 0.02) = 10.752% QG2 THR 38 - HN LYS+ 60 15.17 +/- 0.77 4.956% * 10.2340% (0.86 0.02 0.02) = 5.140% HG LEU 67 - HN LYS+ 60 14.67 +/- 1.15 6.025% * 8.1042% (0.68 0.02 0.02) = 4.948% HD3 LYS+ 113 - HN LYS+ 60 16.93 +/- 2.86 3.651% * 9.0164% (0.76 0.02 0.02) = 3.336% HG3 LYS+ 113 - HN LYS+ 60 16.81 +/- 2.94 3.738% * 7.6323% (0.64 0.02 0.02) = 2.891% QB ALA 37 - HN LYS+ 60 20.49 +/- 0.96 0.811% * 10.2340% (0.86 0.02 0.02) = 0.841% HD3 LYS+ 20 - HN LYS+ 60 18.35 +/- 1.07 1.630% * 3.6415% (0.31 0.02 0.02) = 0.602% QB ALA 93 - HN LYS+ 60 21.96 +/- 0.89 0.536% * 7.6323% (0.64 0.02 0.02) = 0.415% QB ALA 91 - HN LYS+ 60 23.97 +/- 0.95 0.319% * 10.8910% (0.92 0.02 0.02) = 0.352% HG LEU 90 - HN LYS+ 60 29.28 +/- 2.32 0.105% * 4.8503% (0.41 0.02 0.02) = 0.051% Reference assignment not found: HB3 LYS+ 60 - HN LYS+ 60 Distance limit 5.50 A violated in 20 structures by 4.85 A, eliminated. Peak unassigned. Peak 789 (4.37, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.993, support = 4.51, residual support = 44.6: * O HA LYS+ 60 - HN LYS+ 60 2.77 +/- 0.23 98.740% * 96.9711% (0.99 4.51 44.64) = 99.996% kept HB THR 61 - HN LYS+ 60 6.22 +/- 0.30 0.867% * 0.3738% (0.86 0.02 18.83) = 0.003% HA ASN 57 - HN LYS+ 60 7.66 +/- 0.79 0.311% * 0.1470% (0.34 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 60 10.99 +/- 0.84 0.032% * 0.4272% (0.99 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 60 11.03 +/- 1.32 0.039% * 0.0960% (0.22 0.02 0.02) = 0.000% HA2 GLY 26 - HN LYS+ 60 13.94 +/- 1.61 0.009% * 0.3294% (0.76 0.02 0.02) = 0.000% HA SER 27 - HN LYS+ 60 17.63 +/- 1.11 0.002% * 0.4224% (0.98 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 60 23.08 +/- 1.12 0.000% * 0.4272% (0.99 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 60 21.62 +/- 1.11 0.000% * 0.1330% (0.31 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 60 26.42 +/- 1.73 0.000% * 0.3130% (0.72 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 60 30.21 +/- 1.08 0.000% * 0.3600% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.75, residual support = 44.6: HD3 LYS+ 60 - HN LYS+ 60 2.88 +/- 0.70 99.867% * 97.3316% (0.96 4.75 44.64) = 100.000% kept HG12 ILE 29 - HN LYS+ 60 12.75 +/- 1.43 0.033% * 0.2918% (0.68 0.02 0.02) = 0.000% QB ALA 42 - HN LYS+ 60 13.08 +/- 0.68 0.024% * 0.2918% (0.68 0.02 0.02) = 0.000% QG2 THR 24 - HN LYS+ 60 12.48 +/- 1.40 0.041% * 0.1595% (0.37 0.02 0.02) = 0.000% HG13 ILE 29 - HN LYS+ 60 13.36 +/- 1.16 0.028% * 0.2068% (0.48 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 60 17.07 +/- 0.96 0.005% * 0.4239% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 60 19.39 +/- 1.09 0.002% * 0.2235% (0.52 0.02 0.02) = 0.000% HG LEU 17 - HN LYS+ 60 23.73 +/- 1.09 0.001% * 0.4211% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LYS+ 60 25.57 +/- 1.00 0.000% * 0.3922% (0.92 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 60 28.72 +/- 1.58 0.000% * 0.2577% (0.60 0.02 0.02) = 0.000% Reference assignment not found: HG3 LYS+ 60 - HN LYS+ 60 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.70, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.604, support = 0.395, residual support = 0.244: QG2 ILE 101 - HN LYS+ 60 6.12 +/- 0.98 31.284% * 68.6446% (1.00 0.65 0.40) = 60.711% kept QG2 ILE 48 - HN LYS+ 60 5.28 +/- 1.15 63.101% * 21.9850% (0.94 0.22 0.02) = 39.220% QG1 VAL 62 - HN LYS+ 60 8.47 +/- 0.47 3.714% * 0.3256% (0.15 0.02 0.02) = 0.034% QG2 ILE 68 - HN LYS+ 60 13.79 +/- 1.12 0.234% * 1.2798% (0.60 0.02 0.02) = 0.008% QD1 ILE 68 - HN LYS+ 60 11.62 +/- 1.50 0.898% * 0.3256% (0.15 0.02 0.02) = 0.008% QG2 THR 96 - HN LYS+ 60 16.21 +/- 1.07 0.087% * 2.0363% (0.96 0.02 0.02) = 0.005% QG1 VAL 40 - HN LYS+ 60 12.59 +/- 1.55 0.446% * 0.3695% (0.17 0.02 0.02) = 0.005% QD1 ILE 19 - HN LYS+ 60 15.61 +/- 0.93 0.101% * 1.4494% (0.68 0.02 0.02) = 0.004% QG2 VAL 94 - HN LYS+ 60 17.73 +/- 0.91 0.049% * 1.2798% (0.60 0.02 0.02) = 0.002% HG LEU 74 - HN LYS+ 60 18.08 +/- 1.42 0.050% * 1.1101% (0.52 0.02 0.02) = 0.002% HG12 ILE 19 - HN LYS+ 60 18.29 +/- 1.11 0.037% * 1.1946% (0.56 0.02 0.02) = 0.001% Reference assignment not found: HG2 PRO 59 - HN LYS+ 60 Distance limit 5.50 A violated in 14 structures by 0.63 A, eliminated. 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 2.66 +/- 0.14 99.999% * 99.2187% (0.86 4.53 12.18) = 100.000% kept HN SER 88 - HN ASP- 25 22.89 +/- 1.55 0.000% * 0.4953% (0.98 0.02 0.02) = 0.000% HN VAL 122 - HN ASP- 25 22.58 +/- 0.58 0.000% * 0.2861% (0.56 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 796 (2.62, 7.61, 117.98 ppm): 6 chemical-shift based assignments, quality = 0.919, support = 3.03, residual support = 23.3: * O HB2 ASP- 25 - HN ASP- 25 2.38 +/- 0.34 99.967% * 97.4259% (0.92 3.03 23.33) = 100.000% kept HE2 LYS+ 20 - HN ASP- 25 10.18 +/- 0.57 0.020% * 0.6949% (0.99 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 25 11.55 +/- 0.76 0.012% * 0.6946% (0.99 0.02 0.02) = 0.000% HB2 PHE 34 - HN ASP- 25 22.41 +/- 0.61 0.000% * 0.5817% (0.83 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 25 19.33 +/- 1.01 0.001% * 0.0971% (0.14 0.02 0.02) = 0.000% HG2 MET 118 - HN ASP- 25 29.61 +/- 2.53 0.000% * 0.5057% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 797 (9.35, 7.61, 117.98 ppm): 1 chemical-shift based assignment, quality = 0.76, support = 5.32, residual support = 10.3: * HN THR 24 - HN ASP- 25 2.47 +/- 0.14 100.000% *100.0000% (0.76 5.32 10.34) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.60, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.975, support = 3.62, residual support = 23.3: * O HA ASP- 25 - HN ASP- 25 2.88 +/- 0.02 99.998% * 99.4530% (0.98 3.62 23.33) = 100.000% kept HA LYS+ 72 - HN ASP- 25 18.17 +/- 0.92 0.002% * 0.4072% (0.72 0.02 0.02) = 0.000% HA LYS+ 78 - HN ASP- 25 25.15 +/- 0.94 0.000% * 0.1398% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 799 (3.09, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.409, support = 3.03, residual support = 23.3: * O HB3 ASP- 25 - HN ASP- 25 3.07 +/- 0.32 99.893% * 97.9724% (0.41 3.03 23.33) = 99.999% kept HA VAL 47 - HN ASP- 25 11.11 +/- 0.63 0.059% * 1.5177% (0.96 0.02 0.02) = 0.001% HA1 GLY 58 - HN ASP- 25 11.55 +/- 0.76 0.048% * 0.5099% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.234, support = 0.0169, residual support = 0.0169: HA SER 27 - HN ASP- 25 7.23 +/- 0.46 90.342% * 3.1497% (0.28 0.02 0.02) = 84.669% kept HA ASN 57 - HN ASP- 25 14.88 +/- 1.38 1.604% * 10.7161% (0.94 0.02 0.02) = 5.114% HA PRO 104 - HN ASP- 25 16.10 +/- 1.17 0.896% * 11.3032% (0.99 0.02 0.02) = 3.013% HA TRP 51 - HN ASP- 25 12.41 +/- 0.96 4.299% * 1.7479% (0.15 0.02 0.02) = 2.236% HA THR 95 - HN ASP- 25 17.45 +/- 0.57 0.482% * 10.9326% (0.96 0.02 0.02) = 1.567% HA LYS+ 66 - HN ASP- 25 16.59 +/- 0.85 0.706% * 5.5141% (0.48 0.02 0.02) = 1.159% HA LYS+ 60 - HN ASP- 25 15.46 +/- 0.94 1.068% * 1.9839% (0.17 0.02 0.02) = 0.630% HA PRO 112 - HN ASP- 25 20.98 +/- 1.14 0.170% * 10.9326% (0.96 0.02 0.02) = 0.554% HA PRO 86 - HN ASP- 25 21.13 +/- 1.71 0.181% * 9.8265% (0.86 0.02 0.02) = 0.529% HA SER 88 - HN ASP- 25 23.76 +/- 1.54 0.082% * 6.8710% (0.60 0.02 0.02) = 0.167% HA PRO 116 - HN ASP- 25 26.73 +/- 2.66 0.048% * 10.4574% (0.92 0.02 0.02) = 0.148% HA HIS+ 14 - HN ASP- 25 25.58 +/- 0.70 0.048% * 8.2261% (0.72 0.02 0.02) = 0.119% HA ALA 91 - HN ASP- 25 26.27 +/- 0.61 0.041% * 5.5141% (0.48 0.02 0.02) = 0.067% HA ALA 37 - HN ASP- 25 27.02 +/- 1.14 0.035% * 2.8247% (0.25 0.02 0.02) = 0.029% Reference assignment not found: HA THR 24 - HN ASP- 25 Distance limit 5.50 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 801 (1.73, 7.61, 117.98 ppm): 5 chemical-shift based assignments, quality = 0.446, support = 2.21, residual support = 4.43: HB3 LEU 23 - HN ASP- 25 3.21 +/- 0.41 99.992% * 96.0312% (0.45 2.21 4.43) = 100.000% kept HB ILE 48 - HN ASP- 25 16.26 +/- 0.67 0.007% * 1.1738% (0.60 0.02 0.02) = 0.000% HB2 GLN 16 - HN ASP- 25 26.99 +/- 0.58 0.000% * 1.6164% (0.83 0.02 0.02) = 0.000% HB2 LEU 17 - HN ASP- 25 24.74 +/- 0.47 0.001% * 0.3830% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ASP- 25 30.10 +/- 2.56 0.000% * 0.7956% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 802 (1.92, 7.61, 117.98 ppm): 16 chemical-shift based assignments, quality = 0.993, support = 2.21, residual support = 4.43: * HB2 LEU 23 - HN ASP- 25 3.62 +/- 0.40 98.235% * 93.4445% (0.99 2.21 4.43) = 99.991% kept HB3 ARG+ 53 - HN ASP- 25 7.91 +/- 0.85 1.290% * 0.4119% (0.48 0.02 0.02) = 0.006% HB ILE 29 - HN ASP- 25 10.00 +/- 0.72 0.265% * 0.7811% (0.92 0.02 0.02) = 0.002% HB3 GLN 102 - HN ASP- 25 11.96 +/- 0.92 0.096% * 0.6467% (0.76 0.02 0.02) = 0.001% HB3 GLU- 56 - HN ASP- 25 16.14 +/- 1.54 0.015% * 0.8462% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ASP- 25 13.20 +/- 1.52 0.057% * 0.1482% (0.17 0.02 0.02) = 0.000% HG3 PRO 31 - HN ASP- 25 15.34 +/- 0.97 0.022% * 0.1306% (0.15 0.02 0.02) = 0.000% HB2 PRO 112 - HN ASP- 25 21.14 +/- 1.17 0.003% * 0.6696% (0.79 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASP- 25 19.61 +/- 1.19 0.006% * 0.2612% (0.31 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 25 19.33 +/- 1.01 0.005% * 0.2675% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ASP- 25 23.96 +/- 1.20 0.001% * 0.7811% (0.92 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ASP- 25 21.28 +/- 0.81 0.003% * 0.1482% (0.17 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASP- 25 27.95 +/- 3.25 0.001% * 0.5132% (0.60 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASP- 25 26.28 +/- 1.42 0.001% * 0.2886% (0.34 0.02 0.02) = 0.000% HB2 GLU- 10 - HN ASP- 25 32.30 +/- 1.82 0.000% * 0.5132% (0.60 0.02 0.02) = 0.000% HB3 GLN 16 - HN ASP- 25 26.38 +/- 0.55 0.001% * 0.1482% (0.17 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 = 5.02, residual support = 10.3: * QG2 THR 24 - HN ASP- 25 2.94 +/- 0.77 99.738% * 98.0726% (0.98 5.02 10.34) = 99.999% kept HG12 ILE 29 - HN ASP- 25 11.43 +/- 1.04 0.125% * 0.3047% (0.76 0.02 0.02) = 0.000% HG13 ILE 29 - HN ASP- 25 11.51 +/- 1.03 0.101% * 0.3680% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ASP- 25 13.48 +/- 1.34 0.026% * 0.1639% (0.41 0.02 0.02) = 0.000% QB ALA 42 - HN ASP- 25 18.63 +/- 0.59 0.003% * 0.3047% (0.76 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 25 17.23 +/- 0.56 0.006% * 0.1231% (0.31 0.02 0.02) = 0.000% HB3 LEU 90 - HN ASP- 25 26.81 +/- 1.12 0.000% * 0.3330% (0.83 0.02 0.02) = 0.000% HG LEU 17 - HN ASP- 25 23.65 +/- 0.60 0.001% * 0.1360% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ASP- 25 29.88 +/- 0.78 0.000% * 0.1941% (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 = 25.1: O HA THR 38 - HN THR 39 2.20 +/- 0.06 99.997% * 98.8103% (0.83 4.25 25.11) = 100.000% kept HB THR 95 - HN THR 39 13.17 +/- 0.47 0.002% * 0.5366% (0.95 0.02 0.02) = 0.000% HA1 GLY 92 - HN THR 39 18.69 +/- 0.43 0.000% * 0.4038% (0.72 0.02 0.02) = 0.000% HA VAL 13 - HN THR 39 19.33 +/- 1.22 0.000% * 0.2493% (0.44 0.02 0.02) = 0.000% Reference assignment not found: HB THR 39 - HN THR 39 Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 806 (1.38, 8.59, 117.77 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 4.03, residual support = 11.6: * QG2 THR 39 - HN THR 39 2.19 +/- 0.29 99.941% * 97.2763% (0.99 4.03 11.61) = 100.000% kept HG3 LYS+ 81 - HN THR 39 9.91 +/- 2.04 0.042% * 0.1646% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN THR 39 11.25 +/- 0.99 0.007% * 0.4565% (0.94 0.02 0.02) = 0.000% HB3 LEU 17 - HN THR 39 13.28 +/- 0.46 0.003% * 0.2164% (0.44 0.02 0.02) = 0.000% HG LEU 67 - HN THR 39 12.86 +/- 1.47 0.004% * 0.1074% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 39 15.98 +/- 0.72 0.001% * 0.3122% (0.64 0.02 0.02) = 0.000% QB ALA 11 - HN THR 39 16.83 +/- 1.51 0.001% * 0.3315% (0.68 0.02 0.02) = 0.000% HG13 ILE 68 - HN THR 39 19.15 +/- 1.17 0.000% * 0.4565% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 39 18.48 +/- 0.68 0.000% * 0.2732% (0.56 0.02 0.02) = 0.000% QB ALA 93 - HN THR 39 16.72 +/- 0.39 0.001% * 0.1203% (0.25 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 39 21.35 +/- 1.15 0.000% * 0.1646% (0.34 0.02 0.02) = 0.000% HG13 ILE 100 - HN THR 39 21.56 +/- 1.30 0.000% * 0.1203% (0.25 0.02 0.02) = 0.000% Distance limit 5.02 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 = 2.59, residual support = 13.3: QB ALA 42 - HN THR 39 3.69 +/- 0.36 99.044% * 95.1259% (0.60 2.59 13.34) = 99.996% kept HD3 LYS+ 81 - HN THR 39 11.07 +/- 1.99 0.435% * 0.4125% (0.34 0.02 0.02) = 0.002% HB ILE 19 - HN THR 39 10.00 +/- 0.62 0.285% * 0.2393% (0.20 0.02 0.02) = 0.001% HG LEU 17 - HN THR 39 10.81 +/- 0.54 0.183% * 0.2692% (0.22 0.02 0.02) = 0.001% HB3 LEU 90 - HN THR 39 16.15 +/- 1.22 0.018% * 0.8306% (0.68 0.02 0.02) = 0.000% HG13 ILE 29 - HN THR 39 17.34 +/- 1.18 0.011% * 0.9683% (0.79 0.02 0.02) = 0.000% HG12 ILE 29 - HN THR 39 16.49 +/- 1.21 0.015% * 0.7334% (0.60 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 39 21.23 +/- 0.67 0.003% * 1.0845% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 39 18.95 +/- 2.22 0.007% * 0.3362% (0.27 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 43 - HN THR 39 Distance limit 5.50 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 = 11.6: O HA THR 39 - HN THR 39 2.82 +/- 0.06 99.993% * 96.9424% (0.17 2.57 11.61) = 100.000% kept HA LYS+ 20 - HN THR 39 14.49 +/- 0.73 0.006% * 2.0980% (0.48 0.02 0.02) = 0.000% HA2 GLY 30 - HN THR 39 18.28 +/- 0.81 0.001% * 0.9596% (0.22 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 40 - HN THR 39 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 = 0.405, support = 0.0156, residual support = 0.0156: HN PHE 34 - HN THR 39 10.14 +/- 0.52 83.028% * 17.8046% (0.52 0.02 0.02) = 77.776% kept HN VAL 62 - HN THR 39 13.54 +/- 0.77 15.745% * 24.5738% (0.72 0.02 0.02) = 20.357% HN ILE 101 - HN THR 39 22.26 +/- 0.71 0.755% * 29.3549% (0.86 0.02 0.02) = 1.165% HN GLU- 56 - HN THR 39 24.07 +/- 1.00 0.472% * 28.2666% (0.83 0.02 0.02) = 0.701% Distance limit 5.50 A violated in 20 structures by 4.64 A, eliminated. Peak unassigned. Peak 810 (7.72, 8.59, 117.77 ppm): 2 chemical-shift based assignments, quality = 0.6, support = 2.93, residual support = 13.3: * T HN ALA 42 - HN THR 39 4.43 +/- 0.27 99.977% * 98.9711% (0.60 2.93 13.34) = 100.000% kept HN VAL 13 - HN THR 39 18.08 +/- 0.72 0.023% * 1.0289% (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 = 3.73, residual support = 25.1: * T HN THR 38 - HN THR 39 4.48 +/- 0.09 95.385% * 97.8504% (0.64 3.73 25.11) = 99.964% kept HN LYS+ 44 - HN THR 39 7.61 +/- 0.53 4.460% * 0.7269% (0.89 0.02 0.02) = 0.035% HD22 ASN 89 - HN THR 39 15.91 +/- 3.03 0.104% * 0.6194% (0.76 0.02 0.02) = 0.001% HN LEU 90 - HN THR 39 15.95 +/- 1.07 0.052% * 0.8033% (0.98 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 = 0.512, support = 1.36, residual support = 3.88: * O HA2 GLY 26 - HN SER 27 2.92 +/- 0.40 37.773% * 69.0974% (0.87 2.31 6.59) = 58.937% kept O HA SER 27 - HN SER 27 2.62 +/- 0.26 62.205% * 29.2342% (0.36 2.34 5.74) = 41.063% HA TRP 51 - HN SER 27 10.28 +/- 1.03 0.021% * 0.3775% (0.55 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 27 18.43 +/- 1.53 0.001% * 0.3508% (0.51 0.02 0.02) = 0.000% HB THR 61 - HN SER 27 20.64 +/- 1.49 0.000% * 0.5340% (0.78 0.02 0.02) = 0.000% HA ALA 37 - HN SER 27 27.27 +/- 1.48 0.000% * 0.2741% (0.40 0.02 0.02) = 0.000% HA ALA 91 - HN SER 27 24.88 +/- 0.78 0.000% * 0.1320% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.121, support = 0.0162, residual support = 0.0162: HD3 PRO 104 - HN SER 27 18.03 +/- 1.69 81.030% * 50.0000% (0.15 0.02 0.02) = 81.030% kept HD3 PRO 112 - HN SER 27 23.10 +/- 1.07 18.970% * 50.0000% (0.15 0.02 0.02) = 18.970% Reference assignment not found: HB3 SER 27 - HN SER 27 Distance limit 5.50 A violated in 20 structures by 12.53 A, eliminated. Peak unassigned. Peak 815 (3.69, 8.02, 117.84 ppm): 4 chemical-shift based assignments, quality = 0.571, support = 0.0122, residual support = 0.0122: HD2 PRO 52 - HN SER 27 8.59 +/- 1.06 57.460% * 31.6279% (0.94 0.02 0.02) = 61.010% kept HB2 TRP 51 - HN SER 27 9.06 +/- 1.03 42.233% * 27.3741% (0.81 0.02 0.02) = 38.811% HB3 SER 69 - HN SER 27 21.82 +/- 1.12 0.260% * 15.9522% (0.47 0.02 0.02) = 0.139% HA LYS+ 81 - HN SER 27 28.58 +/- 1.16 0.048% * 25.0458% (0.74 0.02 0.02) = 0.040% Reference assignment not found: HA SER 27 - HN SER 27 Distance limit 5.50 A violated in 20 structures by 3.09 A, eliminated. Peak unassigned. Peak 816 (3.51, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.216, support = 2.61, residual support = 6.59: O HA1 GLY 26 - HN SER 27 2.52 +/- 0.29 99.978% * 96.8451% (0.22 2.61 6.59) = 100.000% kept HA1 GLY 30 - HN SER 27 11.09 +/- 0.64 0.019% * 2.0193% (0.59 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 27 15.92 +/- 1.03 0.003% * 1.1356% (0.33 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 48 - HN SER 27 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 = 5.74: O HB3 SER 27 - HN SER 27 3.19 +/- 0.61 99.989% * 93.0115% (0.67 2.24 5.74) = 100.000% kept HA GLU- 45 - HN SER 27 17.96 +/- 1.02 0.004% * 0.7813% (0.63 0.02 0.02) = 0.000% HB2 SER 85 - HN SER 27 23.58 +/- 1.70 0.001% * 1.1148% (0.89 0.02 0.02) = 0.000% HB3 SER 88 - HN SER 27 24.92 +/- 2.85 0.001% * 1.1424% (0.92 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 27 26.61 +/- 1.20 0.000% * 1.0831% (0.87 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 27 22.05 +/- 2.61 0.002% * 0.2115% (0.17 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 27 29.00 +/- 2.78 0.000% * 1.0831% (0.87 0.02 0.02) = 0.000% HD3 PRO 35 - HN SER 27 23.90 +/- 0.77 0.001% * 0.3358% (0.27 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 27 22.65 +/- 0.79 0.001% * 0.1863% (0.15 0.02 0.02) = 0.000% HA LYS+ 117 - HN SER 27 33.91 +/- 3.39 0.000% * 0.7813% (0.63 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 27 31.62 +/- 3.39 0.000% * 0.2689% (0.22 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 48 - HN SER 27 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 818 (1.71, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.228, support = 0.0169, residual support = 0.0169: HD3 LYS+ 55 - HN SER 27 11.69 +/- 2.18 89.486% * 19.1211% (0.27 0.02 0.02) = 84.545% kept HG13 ILE 19 - HN SER 27 18.03 +/- 0.62 9.099% * 25.8108% (0.36 0.02 0.02) = 11.604% HB2 GLN 16 - HN SER 27 24.70 +/- 0.79 1.415% * 55.0681% (0.78 0.02 0.02) = 3.851% Distance limit 5.50 A violated in 20 structures by 6.19 A, eliminated. Peak unassigned. Peak 819 (8.18, 8.02, 117.84 ppm): 6 chemical-shift based assignments, quality = 0.4, support = 0.0114, residual support = 0.0114: HN ALA 33 - HN SER 27 19.39 +/- 0.53 30.115% * 25.0735% (0.70 0.02 0.02) = 56.808% kept HN GLU- 45 - HN SER 27 17.92 +/- 1.03 48.074% * 5.3277% (0.15 0.02 0.02) = 19.270% HN SER 41 - HN SER 27 22.70 +/- 1.09 11.583% * 18.1667% (0.51 0.02 0.02) = 15.831% HN ASN 119 - HN SER 27 31.81 +/- 1.98 1.634% * 29.9518% (0.84 0.02 0.02) = 3.682% HN SER 77 - HN SER 27 24.76 +/- 1.13 7.074% * 4.6730% (0.13 0.02 0.02) = 2.487% HN LYS+ 117 - HN SER 27 32.68 +/- 3.04 1.520% * 16.8073% (0.47 0.02 0.02) = 1.921% Distance limit 5.50 A violated in 20 structures by 13.89 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 = 2.48, residual support = 6.53: O HA SER 27 - HN ASP- 28 3.15 +/- 0.46 95.125% * 93.6774% (0.53 2.49 6.53) = 99.924% kept HA2 GLY 26 - HN ASP- 28 5.79 +/- 0.54 4.692% * 1.4041% (0.98 0.02 0.02) = 0.074% HA TRP 51 - HN ASP- 28 9.53 +/- 0.71 0.176% * 1.0402% (0.73 0.02 0.02) = 0.002% HA LYS+ 60 - HN ASP- 28 19.58 +/- 1.20 0.002% * 0.9840% (0.69 0.02 0.02) = 0.000% HB THR 61 - HN ASP- 28 21.04 +/- 1.08 0.001% * 1.3223% (0.92 0.02 0.02) = 0.000% HA ALA 91 - HN ASP- 28 21.55 +/- 0.62 0.001% * 0.4421% (0.31 0.02 0.02) = 0.000% HA ALA 37 - HN ASP- 28 24.82 +/- 1.47 0.001% * 0.8110% (0.57 0.02 0.02) = 0.000% HA SER 88 - HN ASP- 28 21.59 +/- 1.45 0.001% * 0.3189% (0.22 0.02 0.02) = 0.000% Distance limit 4.93 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 = 2.49, residual support = 6.53: HB3 SER 27 - HN ASP- 28 2.34 +/- 0.66 99.994% * 91.0526% (0.37 2.49 6.53) = 100.000% kept HA GLU- 45 - HN ASP- 28 17.16 +/- 0.64 0.002% * 0.6658% (0.34 0.02 0.02) = 0.000% HB2 SER 85 - HN ASP- 28 21.52 +/- 1.81 0.001% * 1.2626% (0.65 0.02 0.02) = 0.000% HA2 GLY 92 - HN ASP- 28 19.06 +/- 0.64 0.001% * 0.7325% (0.37 0.02 0.02) = 0.000% HB3 SER 88 - HN ASP- 28 22.25 +/- 2.69 0.001% * 1.3407% (0.69 0.02 0.02) = 0.000% HD3 PRO 86 - HN ASP- 28 20.37 +/- 2.38 0.001% * 0.3418% (0.17 0.02 0.02) = 0.000% HB3 SER 77 - HN ASP- 28 26.26 +/- 1.14 0.000% * 1.1838% (0.61 0.02 0.02) = 0.000% HA LYS+ 117 - HN ASP- 28 34.35 +/- 3.48 0.000% * 1.8017% (0.92 0.02 0.02) = 0.000% HA2 GLY 114 - HN ASP- 28 30.00 +/- 2.72 0.000% * 1.1838% (0.61 0.02 0.02) = 0.000% HD3 PRO 116 - HN ASP- 28 32.82 +/- 3.35 0.000% * 0.4345% (0.22 0.02 0.02) = 0.000% Distance limit 5.47 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 = 0.728, support = 0.0163, residual support = 0.0163: HA LEU 43 - HN ASP- 28 15.78 +/- 0.91 82.837% * 47.3359% (0.90 0.02 0.02) = 81.267% kept HD3 PRO 104 - HN ASP- 28 20.70 +/- 1.17 17.163% * 52.6641% (1.00 0.02 0.02) = 18.733% Reference assignment not found: HB3 SER 27 - HN ASP- 28 Distance limit 5.50 A violated in 20 structures by 10.28 A, eliminated. Peak unassigned. Peak 828 (2.11, 8.29, 117.49 ppm): 16 chemical-shift based assignments, quality = 0.341, support = 3.16, residual support = 37.1: * O HB2 ASP- 28 - HN ASP- 28 3.52 +/- 0.30 99.934% * 85.8272% (0.34 3.16 37.15) = 99.999% kept HB3 LEU 43 - HN ASP- 28 15.80 +/- 1.22 0.017% * 1.5356% (0.96 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 28 14.46 +/- 0.68 0.023% * 0.3479% (0.22 0.02 0.02) = 0.000% HB VAL 87 - HN ASP- 28 19.69 +/- 1.48 0.004% * 1.5771% (0.99 0.02 0.02) = 0.000% HG2 GLU- 45 - HN ASP- 28 19.00 +/- 0.67 0.005% * 1.0293% (0.65 0.02 0.02) = 0.000% HB VAL 65 - HN ASP- 28 19.48 +/- 1.30 0.005% * 0.9651% (0.61 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ASP- 28 21.93 +/- 1.47 0.002% * 1.3938% (0.87 0.02 0.02) = 0.000% HB VAL 105 - HN ASP- 28 22.72 +/- 2.83 0.002% * 1.3291% (0.83 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASP- 28 23.21 +/- 0.88 0.001% * 1.5066% (0.95 0.02 0.02) = 0.000% HG2 GLU- 64 - HN ASP- 28 21.95 +/- 1.47 0.002% * 0.8093% (0.51 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 28 24.82 +/- 0.95 0.001% * 1.3770% (0.86 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASP- 28 24.11 +/- 0.53 0.001% * 0.5727% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASP- 28 23.98 +/- 2.89 0.001% * 0.3542% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASP- 28 24.30 +/- 3.53 0.002% * 0.2787% (0.17 0.02 0.02) = 0.000% HB2 MET 118 - HN ASP- 28 33.87 +/- 2.72 0.000% * 0.6541% (0.41 0.02 0.02) = 0.000% HB VAL 125 - HN ASP- 28 32.52 +/- 1.98 0.000% * 0.4424% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.64, residual support = 37.1: * O HB3 ASP- 28 - HN ASP- 28 3.55 +/- 0.13 99.914% * 94.0983% (0.41 3.64 37.15) = 99.999% kept HB3 GLU- 50 - HN ASP- 28 13.11 +/- 0.77 0.044% * 1.1604% (0.92 0.02 0.02) = 0.001% HA1 GLY 58 - HN ASP- 28 14.46 +/- 0.68 0.023% * 0.8446% (0.67 0.02 0.02) = 0.000% HG3 GLU- 50 - HN ASP- 28 15.43 +/- 0.83 0.016% * 1.0065% (0.80 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASP- 28 24.11 +/- 0.53 0.001% * 1.1273% (0.90 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 28 24.82 +/- 0.95 0.001% * 0.9497% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN ASP- 28 26.62 +/- 1.19 0.001% * 0.8132% (0.65 0.02 0.02) = 0.000% Distance limit 5.45 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 = 3.16, residual support = 37.2: * O HA ASP- 28 - HN ASP- 28 2.89 +/- 0.02 100.000% *100.0000% (0.49 3.16 37.15) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 831 (3.66, 8.29, 117.49 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 0.02, residual support = 0.02: HD2 PRO 52 - HN ASP- 28 7.90 +/- 0.93 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Reference assignment not found: HA SER 27 - HN ASP- 28 Distance limit 5.50 A violated in 20 structures by 2.40 A, eliminated. Peak unassigned. Peak 832 (2.65, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 833 (-0.75, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 834 (1.41, 7.75, 117.09 ppm): 12 chemical-shift based assignments, quality = 0.96, support = 2.78, residual support = 7.34: * O QB ALA 37 - HN ALA 37 2.43 +/- 0.36 98.426% * 94.8751% (0.96 2.78 7.34) = 99.991% kept QG2 THR 38 - HN ALA 37 5.51 +/- 0.54 1.505% * 0.5136% (0.72 0.02 4.74) = 0.008% HG LEU 90 - HN ALA 37 10.43 +/- 1.55 0.044% * 0.1966% (0.28 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 37 12.62 +/- 0.62 0.008% * 0.5663% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN ALA 37 14.46 +/- 1.77 0.006% * 0.6343% (0.89 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 37 15.09 +/- 1.81 0.005% * 0.5907% (0.83 0.02 0.02) = 0.000% QB ALA 93 - HN ALA 37 14.18 +/- 0.64 0.004% * 0.5663% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 37 18.55 +/- 1.07 0.001% * 0.3171% (0.45 0.02 0.02) = 0.000% HG13 ILE 100 - HN ALA 37 24.34 +/- 1.64 0.000% * 0.5663% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ALA 37 29.31 +/- 2.75 0.000% * 0.4290% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN ALA 37 28.67 +/- 2.67 0.000% * 0.3443% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ALA 37 30.70 +/- 1.27 0.000% * 0.4004% (0.56 0.02 0.02) = 0.000% Distance limit 4.75 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 = 7.34: * O HA ALA 37 - HN ALA 37 2.77 +/- 0.24 99.967% * 95.3881% (0.89 2.89 7.34) = 100.000% kept HA SER 88 - HN ALA 37 12.80 +/- 2.12 0.021% * 0.3875% (0.52 0.02 0.02) = 0.000% HA ALA 91 - HN ALA 37 14.94 +/- 0.72 0.004% * 0.4764% (0.64 0.02 0.02) = 0.000% HA THR 95 - HN ALA 37 14.16 +/- 1.09 0.006% * 0.1290% (0.17 0.02 0.02) = 0.000% HA TRP 51 - HN ALA 37 20.99 +/- 0.83 0.001% * 0.7219% (0.98 0.02 0.02) = 0.000% HB THR 61 - HN ALA 37 22.10 +/- 1.19 0.000% * 0.7219% (0.98 0.02 0.02) = 0.000% HA LYS+ 60 - HN ALA 37 24.47 +/- 1.55 0.000% * 0.7108% (0.96 0.02 0.02) = 0.000% HA2 GLY 26 - HN ALA 37 26.44 +/- 1.31 0.000% * 0.6799% (0.92 0.02 0.02) = 0.000% HA SER 27 - HN ALA 37 26.50 +/- 1.15 0.000% * 0.6389% (0.86 0.02 0.02) = 0.000% HA ASN 57 - HN ALA 37 27.05 +/- 1.48 0.000% * 0.1458% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 837 (2.52, 7.75, 117.09 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 3.92, residual support = 22.4: * HB2 ASP- 36 - HN ALA 37 3.59 +/- 0.63 72.603% * 98.5906% (0.99 3.92 22.39) = 99.946% kept HB3 PRO 35 - HN ALA 37 4.81 +/- 1.49 27.393% * 0.1411% (0.28 0.02 1.83) = 0.054% HA1 GLY 58 - HN ALA 37 24.93 +/- 1.31 0.001% * 0.4717% (0.92 0.02 0.02) = 0.000% HB3 PRO 59 - HN ALA 37 25.79 +/- 1.78 0.001% * 0.3283% (0.64 0.02 0.02) = 0.000% HG2 PRO 112 - HN ALA 37 23.36 +/- 1.69 0.002% * 0.1605% (0.31 0.02 0.02) = 0.000% HB2 ASP- 115 - HN ALA 37 29.01 +/- 2.58 0.001% * 0.3078% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 838 (8.88, 7.75, 117.09 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 4.62, residual support = 22.4: * T HN ASP- 36 - HN ALA 37 3.45 +/- 0.77 99.984% * 99.6655% (1.00 4.62 22.39) = 100.000% kept HN ILE 68 - HN ALA 37 18.20 +/- 1.48 0.015% * 0.2269% (0.52 0.02 0.02) = 0.000% HN GLN 102 - HN ALA 37 25.93 +/- 1.31 0.001% * 0.1075% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 839 (2.63, 7.75, 117.09 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 2.76, residual support = 22.4: * HB3 ASP- 36 - HN ALA 37 3.46 +/- 0.78 93.727% * 93.7741% (0.37 2.76 22.39) = 99.964% kept HB2 PHE 34 - HN ALA 37 6.45 +/- 0.60 6.157% * 0.5025% (0.28 0.02 0.02) = 0.035% HB3 ASP- 82 - HN ALA 37 12.59 +/- 1.73 0.106% * 0.8798% (0.48 0.02 0.02) = 0.001% HE2 LYS+ 20 - HN ALA 37 18.99 +/- 1.09 0.007% * 1.1692% (0.64 0.02 0.02) = 0.000% HA1 GLY 58 - HN ALA 37 24.93 +/- 1.31 0.001% * 1.8070% (0.99 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ALA 37 28.60 +/- 1.31 0.001% * 1.5097% (0.83 0.02 0.02) = 0.000% HG2 MET 118 - HN ALA 37 26.37 +/- 3.88 0.002% * 0.3577% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 840 (1.95, 7.75, 117.09 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 GLU- 10 - HN ALA 37 14.80 +/- 2.84 40.674% * 7.1478% (0.56 0.02 0.02) = 33.253% HB VAL 13 - HN ALA 37 15.84 +/- 1.35 23.759% * 11.3226% (0.89 0.02 0.02) = 30.769% HG3 PRO 31 - HN ALA 37 16.98 +/- 0.65 15.428% * 12.5134% (0.99 0.02 0.02) = 22.081% HB2 GLU- 75 - HN ALA 37 21.78 +/- 1.74 3.846% * 10.9514% (0.86 0.02 0.02) = 4.818% HB ILE 29 - HN ALA 37 19.19 +/- 1.37 8.409% * 3.1481% (0.25 0.02 0.02) = 3.028% HG2 PRO 112 - HN ALA 37 23.36 +/- 1.69 2.428% * 4.9949% (0.39 0.02 0.02) = 1.387% HG3 PRO 116 - HN ALA 37 29.46 +/- 4.39 0.950% * 11.6545% (0.92 0.02 0.02) = 1.267% HB2 PRO 116 - HN ALA 37 28.27 +/- 4.88 1.379% * 7.1478% (0.56 0.02 0.02) = 1.127% HB VAL 73 - HN ALA 37 23.92 +/- 1.68 2.069% * 4.7383% (0.37 0.02 0.02) = 1.121% HB3 LYS+ 55 - HN ALA 37 30.61 +/- 0.91 0.443% * 12.3751% (0.98 0.02 0.02) = 0.627% HB3 GLU- 109 - HN ALA 37 32.24 +/- 2.10 0.349% * 10.1094% (0.80 0.02 0.02) = 0.403% HG3 PRO 104 - HN ALA 37 33.75 +/- 2.15 0.267% * 3.8967% (0.31 0.02 0.02) = 0.119% Peak unassigned. Peak 841 (4.01, 7.75, 117.09 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 1.46, residual support = 4.74: HA THR 38 - HN ALA 37 4.78 +/- 0.27 99.055% * 97.2112% (0.99 1.46 4.74) = 99.989% kept HB THR 95 - HN ALA 37 11.40 +/- 1.09 0.696% * 1.2066% (0.89 0.02 0.02) = 0.009% HA VAL 13 - HN ALA 37 15.36 +/- 1.40 0.125% * 1.1670% (0.86 0.02 0.02) = 0.002% HA1 GLY 92 - HN ALA 37 14.65 +/- 0.41 0.124% * 0.4152% (0.31 0.02 0.02) = 0.001% Reference assignment not found: HB THR 38 - HN ALA 37 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 842 (8.25, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 843 (4.30, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 844 (8.05, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 845 (3.19, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 846 (8.10, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 847 (4.18, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 848 (4.41, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 849 (4.92, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 850 (4.74, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 851 (9.07, 9.07, 116.60 ppm): 1 diagonal assignment: * HN GLU- 54 - HN GLU- 54 (0.89) kept Peak 852 (4.23, 9.07, 116.60 ppm): 18 chemical-shift based assignments, quality = 0.96, support = 4.56, residual support = 21.2: * O HA GLU- 54 - HN GLU- 54 2.90 +/- 0.02 94.989% * 95.5721% (0.96 4.56 21.21) = 99.984% kept HA SER 49 - HN GLU- 54 5.69 +/- 0.76 2.331% * 0.4259% (0.98 0.02 0.02) = 0.011% HA GLU- 56 - HN GLU- 54 5.66 +/- 0.67 2.133% * 0.1631% (0.37 0.02 0.02) = 0.004% HA PRO 59 - HN GLU- 54 7.87 +/- 0.89 0.355% * 0.3320% (0.76 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 54 8.45 +/- 0.77 0.181% * 0.1930% (0.44 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 54 16.62 +/- 0.74 0.003% * 0.4335% (0.99 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 54 20.86 +/- 1.87 0.001% * 0.4193% (0.96 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 54 20.40 +/- 0.74 0.001% * 0.4193% (0.96 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 54 21.30 +/- 2.71 0.001% * 0.3769% (0.86 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 54 16.66 +/- 1.21 0.003% * 0.0670% (0.15 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 54 21.22 +/- 1.89 0.001% * 0.1786% (0.41 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 54 19.62 +/- 0.79 0.001% * 0.0761% (0.17 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 54 23.77 +/- 1.27 0.000% * 0.1948% (0.45 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 54 27.67 +/- 2.74 0.000% * 0.1786% (0.41 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 54 28.39 +/- 1.26 0.000% * 0.2460% (0.56 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 54 31.92 +/- 1.39 0.000% * 0.4193% (0.96 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 54 31.68 +/- 1.25 0.000% * 0.2286% (0.52 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 54 28.06 +/- 0.64 0.000% * 0.0761% (0.17 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 853 (7.80, 9.07, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.892, support = 3.48, residual support = 11.5: * T HN LYS+ 55 - HN GLU- 54 2.17 +/- 0.18 99.993% * 98.5281% (0.89 3.48 11.52) = 100.000% kept HN THR 46 - HN GLU- 54 11.50 +/- 0.54 0.006% * 0.3320% (0.52 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLU- 54 15.42 +/- 0.98 0.001% * 0.1573% (0.25 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 54 25.47 +/- 0.82 0.000% * 0.6254% (0.99 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 54 25.26 +/- 1.34 0.000% * 0.3572% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 854 (2.22, 9.07, 116.60 ppm): 18 chemical-shift based assignments, quality = 0.63, support = 1.63, residual support = 0.87: HB3 PRO 52 - HN GLU- 54 5.61 +/- 0.48 26.095% * 79.0834% (0.86 2.23 1.19) = 73.036% kept HA1 GLY 58 - HN GLU- 54 4.65 +/- 0.79 65.117% * 11.6475% (0.38 0.75 0.34) = 26.842% HG3 GLU- 56 - HN GLU- 54 7.63 +/- 0.66 4.359% * 0.3664% (0.45 0.02 0.02) = 0.057% HG2 GLU- 56 - HN GLU- 54 7.90 +/- 0.57 3.240% * 0.2788% (0.34 0.02 0.02) = 0.032% HB2 GLU- 50 - HN GLU- 54 9.84 +/- 0.60 0.797% * 0.8155% (0.99 0.02 0.02) = 0.023% HG3 GLN 102 - HN GLU- 54 13.22 +/- 0.85 0.131% * 0.7887% (0.96 0.02 0.02) = 0.004% HG2 GLU- 64 - HN GLU- 54 14.25 +/- 1.51 0.089% * 0.7281% (0.89 0.02 0.02) = 0.002% HG3 GLU- 64 - HN GLU- 54 14.21 +/- 1.31 0.092% * 0.4738% (0.58 0.02 0.02) = 0.002% HG3 MET 97 - HN GLU- 54 16.32 +/- 1.62 0.048% * 0.7887% (0.96 0.02 0.02) = 0.001% HG3 GLU- 109 - HN GLU- 54 21.73 +/- 3.38 0.010% * 0.7329% (0.89 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 54 21.39 +/- 0.83 0.007% * 0.8155% (0.99 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 54 21.89 +/- 0.83 0.006% * 0.8173% (0.99 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 54 26.43 +/- 0.90 0.002% * 0.6640% (0.81 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLU- 54 28.41 +/- 1.53 0.001% * 0.5287% (0.64 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 54 24.88 +/- 0.91 0.003% * 0.2038% (0.25 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 54 35.59 +/- 3.10 0.000% * 0.7329% (0.89 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 54 33.35 +/- 2.08 0.001% * 0.3067% (0.37 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 54 35.68 +/- 3.34 0.001% * 0.2272% (0.28 0.02 0.02) = 0.000% Reference assignment not found: HG3 GLU- 54 - HN GLU- 54 Distance limit 5.50 A violated in 9 structures by 0.27 A, eliminated. Peak unassigned. Peak 855 (2.05, 9.07, 116.60 ppm): 15 chemical-shift based assignments, quality = 0.272, support = 3.8, residual support = 20.9: O HB3 GLU- 54 - HN GLU- 54 3.09 +/- 0.34 86.724% * 81.9468% (0.28 3.85 21.21) = 98.467% kept HA1 GLY 58 - HN GLU- 54 4.65 +/- 0.79 12.976% * 8.5098% (0.15 0.75 0.34) = 1.530% HB ILE 101 - HN GLU- 54 8.43 +/- 0.49 0.245% * 0.6287% (0.41 0.02 0.02) = 0.002% HB2 GLU- 45 - HN GLU- 54 13.93 +/- 0.60 0.012% * 1.5157% (0.99 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 54 13.03 +/- 0.57 0.018% * 0.4720% (0.31 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 54 14.21 +/- 1.31 0.011% * 0.5413% (0.35 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 54 15.92 +/- 0.98 0.005% * 0.8046% (0.52 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 54 19.83 +/- 0.71 0.001% * 1.1411% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 54 20.79 +/- 2.20 0.001% * 0.9275% (0.60 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 54 16.22 +/- 0.84 0.005% * 0.2360% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 54 21.89 +/- 0.83 0.001% * 1.0617% (0.69 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 54 23.68 +/- 2.99 0.001% * 1.2774% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN GLU- 54 26.60 +/- 1.74 0.000% * 0.3813% (0.25 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 54 26.43 +/- 0.90 0.000% * 0.2533% (0.16 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 54 33.42 +/- 1.40 0.000% * 0.3026% (0.20 0.02 0.02) = 0.000% Reference assignment not found: HG3 ARG+ 53 - HN GLU- 54 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 856 (1.91, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.918, support = 4.25, residual support = 39.3: HB3 ARG+ 53 - HN GLU- 54 3.43 +/- 0.50 96.891% * 96.2689% (0.92 4.25 39.26) = 99.988% kept HB3 GLU- 56 - HN GLU- 54 7.14 +/- 0.62 1.865% * 0.3560% (0.72 0.02 0.02) = 0.007% HB2 LEU 23 - HN GLU- 54 8.32 +/- 0.78 0.826% * 0.3367% (0.68 0.02 0.02) = 0.003% HB ILE 29 - HN GLU- 54 9.71 +/- 0.95 0.274% * 0.2386% (0.48 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLU- 54 11.30 +/- 1.02 0.133% * 0.4891% (0.99 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN GLU- 54 19.11 +/- 1.04 0.004% * 0.4525% (0.92 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 54 23.31 +/- 1.21 0.001% * 0.4895% (0.99 0.02 0.02) = 0.000% HG2 GLU- 18 - HN GLU- 54 21.99 +/- 0.95 0.002% * 0.2775% (0.56 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 54 21.89 +/- 0.83 0.002% * 0.1412% (0.29 0.02 0.02) = 0.000% HB3 GLN 16 - HN GLU- 54 27.04 +/- 0.74 0.001% * 0.2775% (0.56 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 54 29.33 +/- 1.91 0.000% * 0.3925% (0.80 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 54 26.94 +/- 4.24 0.001% * 0.0970% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 54 27.20 +/- 1.66 0.001% * 0.0858% (0.17 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 54 33.51 +/- 1.52 0.000% * 0.0970% (0.20 0.02 0.02) = 0.000% Reference assignment not found: HB3 GLU- 54 - HN GLU- 54 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 857 (4.12, 9.07, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.722, support = 4.37, residual support = 39.2: * O HA ARG+ 53 - HN GLU- 54 3.62 +/- 0.02 83.821% * 96.9743% (0.72 4.38 39.26) = 99.929% kept HD2 PRO 59 - HN GLU- 54 5.48 +/- 1.11 15.222% * 0.3454% (0.56 0.02 0.02) = 0.065% HB3 SER 49 - HN GLU- 54 8.45 +/- 0.77 0.619% * 0.5453% (0.89 0.02 0.02) = 0.004% HA THR 46 - HN GLU- 54 9.54 +/- 0.58 0.272% * 0.5772% (0.94 0.02 0.02) = 0.002% HA THR 24 - HN GLU- 54 12.49 +/- 0.79 0.055% * 0.1696% (0.28 0.02 0.02) = 0.000% HA LYS+ 63 - HN GLU- 54 17.79 +/- 1.05 0.006% * 0.3701% (0.60 0.02 0.02) = 0.000% HA ALA 70 - HN GLU- 54 22.88 +/- 1.07 0.001% * 0.3947% (0.64 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 54 22.03 +/- 1.50 0.002% * 0.2736% (0.45 0.02 0.02) = 0.000% HA2 GLY 71 - HN GLU- 54 22.75 +/- 0.98 0.001% * 0.2290% (0.37 0.02 0.02) = 0.000% HB2 SER 88 - HN GLU- 54 27.52 +/- 1.98 0.000% * 0.1208% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 858 (8.43, 9.07, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 4.84, residual support = 39.3: * T HN ARG+ 53 - HN GLU- 54 2.52 +/- 0.10 99.999% * 98.6205% (0.99 4.84 39.26) = 100.000% kept HN GLU- 75 - HN GLU- 54 20.34 +/- 0.78 0.000% * 0.4050% (0.99 0.02 0.02) = 0.000% HN LEU 74 - HN GLU- 54 20.73 +/- 0.68 0.000% * 0.2150% (0.52 0.02 0.02) = 0.000% T HN CYS 123 - HN GLU- 54 27.21 +/- 1.43 0.000% * 0.4050% (0.99 0.02 0.02) = 0.000% HN HIS+ 14 - HN GLU- 54 26.58 +/- 0.96 0.000% * 0.3545% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.78, 9.07, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.96, support = 6.27, residual support = 39.3: HG3 ARG+ 53 - HN GLU- 54 2.18 +/- 0.42 99.997% * 98.6912% (0.96 6.27 39.26) = 100.000% kept HG2 PRO 31 - HN GLU- 54 17.33 +/- 0.97 0.001% * 0.2725% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN GLU- 54 16.60 +/- 1.20 0.001% * 0.1463% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN GLU- 54 18.79 +/- 1.32 0.000% * 0.2830% (0.86 0.02 0.02) = 0.000% HB3 GLU- 18 - HN GLU- 54 19.42 +/- 0.87 0.000% * 0.3198% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN GLU- 54 21.30 +/- 2.68 0.000% * 0.1463% (0.45 0.02 0.02) = 0.000% HB2 LEU 17 - HN GLU- 54 25.38 +/- 0.70 0.000% * 0.0907% (0.28 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 54 26.16 +/- 1.86 0.000% * 0.0503% (0.15 0.02 0.02) = 0.000% Reference assignment not found: HB3 ARG+ 53 - HN GLU- 54 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 = 4.15, residual support = 25.6: O HA THR 38 - HN THR 38 2.92 +/- 0.03 99.916% * 98.6764% (0.69 4.15 25.56) = 100.000% kept HB THR 95 - HN THR 38 10.40 +/- 0.65 0.054% * 0.3372% (0.49 0.02 0.02) = 0.000% HB3 SER 85 - HN THR 38 11.97 +/- 1.16 0.025% * 0.1926% (0.28 0.02 0.02) = 0.000% HA VAL 13 - HN THR 38 16.32 +/- 1.10 0.004% * 0.6791% (0.98 0.02 0.02) = 0.000% HB3 SER 49 - HN THR 38 19.99 +/- 0.51 0.001% * 0.1147% (0.17 0.02 0.02) = 0.000% Reference assignment not found: HB THR 38 - HN THR 38 Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 861 (7.86, 7.87, 116.41 ppm): 1 diagonal assignment: * HN THR 38 - HN THR 38 (0.76) kept Peak 862 (1.41, 7.87, 116.41 ppm): 13 chemical-shift based assignments, quality = 0.508, support = 1.22, residual support = 2.41: QB ALA 37 - HN THR 38 3.63 +/- 0.24 46.318% * 52.9277% (1.00 2.39 4.74) = 50.882% kept * QG2 THR 38 - HN THR 38 3.52 +/- 0.38 53.498% * 44.2351% (0.57 3.53 25.56) = 49.117% HD3 LYS+ 44 - HN THR 38 11.82 +/- 1.32 0.049% * 0.3384% (0.76 0.02 0.02) = 0.000% HG LEU 67 - HN THR 38 12.93 +/- 1.48 0.030% * 0.4188% (0.94 0.02 0.02) = 0.000% QB ALA 91 - HN THR 38 12.98 +/- 0.52 0.023% * 0.2864% (0.65 0.02 0.02) = 0.000% QB ALA 93 - HN THR 38 14.02 +/- 0.43 0.014% * 0.4087% (0.92 0.02 0.02) = 0.000% HG LEU 90 - HN THR 38 11.74 +/- 1.70 0.060% * 0.0775% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 38 17.08 +/- 0.87 0.004% * 0.2685% (0.61 0.02 0.02) = 0.000% HG13 ILE 100 - HN THR 38 22.04 +/- 1.44 0.001% * 0.4087% (0.92 0.02 0.02) = 0.000% HG13 ILE 68 - HN THR 38 19.39 +/- 1.35 0.002% * 0.0986% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN THR 38 27.06 +/- 2.78 0.000% * 0.1985% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN THR 38 26.46 +/- 2.78 0.000% * 0.1510% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN THR 38 28.43 +/- 1.27 0.000% * 0.1820% (0.41 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 23.55 +/- 1.28 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 18.05 A, eliminated. Peak unassigned. Peak 864 (0.90, 7.87, 116.41 ppm): 10 chemical-shift based assignments, quality = 0.478, support = 1.17, residual support = 1.85: QG1 VAL 80 - HN THR 38 3.83 +/- 0.73 44.860% * 65.6279% (0.73 1.77 2.80) = 65.869% kept QG2 VAL 80 - HN THR 38 3.69 +/- 0.83 53.830% * 28.3147% (0.45 1.24 2.80) = 34.102% QG2 VAL 40 - HN THR 38 7.12 +/- 0.56 1.176% * 1.0011% (0.98 0.02 0.02) = 0.026% QG2 VAL 87 - HN THR 38 11.77 +/- 1.19 0.067% * 1.0011% (0.98 0.02 0.02) = 0.001% QD1 LEU 67 - HN THR 38 11.86 +/- 0.79 0.045% * 1.0191% (1.00 0.02 0.02) = 0.001% QG1 VAL 47 - HN THR 38 14.19 +/- 0.72 0.016% * 1.0191% (1.00 0.02 0.02) = 0.000% QG2 VAL 125 - HN THR 38 20.75 +/- 4.33 0.004% * 0.3833% (0.37 0.02 0.02) = 0.000% HG12 ILE 68 - HN THR 38 20.04 +/- 1.12 0.002% * 0.2840% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN THR 38 27.02 +/- 4.30 0.001% * 1.0011% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 38 28.56 +/- 2.25 0.000% * 0.3484% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.09, residual support = 4.74: * O HA ALA 37 - HN THR 38 2.83 +/- 0.34 99.954% * 93.6740% (0.94 2.09 4.74) = 100.000% kept HA SER 88 - HN THR 38 12.91 +/- 2.24 0.027% * 0.5740% (0.61 0.02 0.02) = 0.000% HA ALA 91 - HN THR 38 15.72 +/- 0.55 0.004% * 0.6872% (0.73 0.02 0.02) = 0.000% HA THR 95 - HN THR 38 13.28 +/- 0.70 0.011% * 0.2107% (0.22 0.02 0.02) = 0.000% HA TRP 51 - HN THR 38 18.75 +/- 0.87 0.001% * 0.9443% (1.00 0.02 0.02) = 0.000% HB THR 61 - HN THR 38 19.51 +/- 0.79 0.001% * 0.8952% (0.94 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 38 21.80 +/- 1.15 0.001% * 0.9380% (0.99 0.02 0.02) = 0.000% HA SER 27 - HN THR 38 24.68 +/- 0.93 0.000% * 0.8736% (0.92 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 38 24.30 +/- 1.25 0.000% * 0.8209% (0.87 0.02 0.02) = 0.000% HA ASN 57 - HN THR 38 24.54 +/- 1.48 0.000% * 0.2360% (0.25 0.02 0.02) = 0.000% HA PRO 104 - HN THR 38 30.73 +/- 1.82 0.000% * 0.1460% (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 = 3.73, residual support = 25.1: * T HN THR 39 - HN THR 38 4.48 +/- 0.09 83.752% * 98.6821% (0.83 3.73 25.11) = 99.893% kept HN VAL 80 - HN THR 38 6.18 +/- 0.78 16.037% * 0.5491% (0.87 0.02 2.80) = 0.106% HN LYS+ 20 - HN THR 38 12.45 +/- 0.69 0.205% * 0.1579% (0.25 0.02 0.02) = 0.000% HN VAL 73 - HN THR 38 22.10 +/- 1.02 0.006% * 0.6109% (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): 19 chemical-shift based assignments, quality = 0.441, support = 1.04, residual support = 2.76: HB VAL 80 - HN THR 38 5.01 +/- 0.43 70.555% * 68.9592% (0.45 1.06 2.80) = 98.443% kept HB3 PRO 35 - HN THR 38 5.98 +/- 0.74 28.664% * 2.6491% (0.91 0.02 0.02) = 1.536% HG3 GLU- 10 - HN THR 38 16.25 +/- 3.11 0.134% * 2.5200% (0.87 0.02 0.02) = 0.007% HB3 ASN 15 - HN THR 38 15.46 +/- 0.56 0.090% * 2.8037% (0.96 0.02 0.02) = 0.005% HG3 GLU- 18 - HN THR 38 12.03 +/- 0.61 0.426% * 0.5088% (0.17 0.02 0.02) = 0.004% HG2 PRO 112 - HN THR 38 21.27 +/- 0.95 0.013% * 2.8766% (0.99 0.02 0.02) = 0.001% HG3 GLU- 75 - HN THR 38 18.67 +/- 1.02 0.030% * 1.0903% (0.37 0.02 0.02) = 0.001% HG2 GLU- 64 - HN THR 38 20.74 +/- 1.11 0.016% * 1.8848% (0.65 0.02 0.02) = 0.001% HG3 GLU- 64 - HN THR 38 20.14 +/- 0.86 0.018% * 0.9853% (0.34 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 38 22.34 +/- 1.26 0.010% * 1.2569% (0.43 0.02 0.02) = 0.000% HG2 GLU- 56 - HN THR 38 26.68 +/- 2.23 0.004% * 2.6055% (0.90 0.02 0.02) = 0.000% HG3 GLU- 54 - HN THR 38 25.77 +/- 1.33 0.004% * 2.3263% (0.80 0.02 0.02) = 0.000% HG3 GLU- 56 - HN THR 38 26.84 +/- 2.39 0.004% * 2.3263% (0.80 0.02 0.02) = 0.000% HB3 PRO 52 - HN THR 38 23.81 +/- 1.01 0.007% * 1.0903% (0.37 0.02 0.02) = 0.000% HB3 PRO 112 - HN THR 38 22.97 +/- 0.97 0.008% * 0.7912% (0.27 0.02 0.02) = 0.000% HG3 GLN 102 - HN THR 38 23.94 +/- 1.38 0.007% * 0.7244% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN THR 38 27.08 +/- 3.60 0.005% * 1.0903% (0.37 0.02 0.02) = 0.000% HG3 GLU- 107 - HN THR 38 33.54 +/- 1.95 0.001% * 2.5200% (0.87 0.02 0.02) = 0.000% HG3 GLU- 109 - HN THR 38 30.65 +/- 2.43 0.002% * 0.9910% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 868 (7.78, 7.79, 116.60 ppm): 1 diagonal assignment: * HN VAL 87 - HN VAL 87 (0.96) kept Peak 869 (0.90, 7.79, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.997, support = 4.21, residual support = 22.3: * QG2 VAL 87 - HN VAL 87 2.56 +/- 0.56 99.480% * 97.2565% (1.00 4.21 22.34) = 99.998% kept QG2 VAL 40 - HN VAL 87 10.41 +/- 1.13 0.116% * 0.4623% (1.00 0.02 0.02) = 0.001% QG1 VAL 80 - HN VAL 87 8.95 +/- 1.34 0.119% * 0.4019% (0.87 0.02 0.02) = 0.000% QG2 VAL 80 - HN VAL 87 9.29 +/- 1.29 0.208% * 0.1430% (0.31 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 87 10.38 +/- 0.63 0.058% * 0.4383% (0.94 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 87 15.31 +/- 1.33 0.007% * 0.4542% (0.98 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 87 16.79 +/- 4.55 0.005% * 0.2438% (0.53 0.02 0.02) = 0.000% HG12 ILE 68 - HN VAL 87 14.88 +/- 1.20 0.007% * 0.0812% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 87 28.83 +/- 3.28 0.000% * 0.4156% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN VAL 87 23.36 +/- 2.11 0.000% * 0.1032% (0.22 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.46, 7.79, 116.60 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 LYS+ 32 - HN VAL 87 16.57 +/- 0.99 30.053% * 11.2342% (0.57 0.02 0.02) = 31.873% HA ILE 100 - HN VAL 87 18.33 +/- 1.45 17.233% * 18.3175% (0.92 0.02 0.02) = 29.800% HA MET 126 - HN VAL 87 24.28 +/- 6.20 9.780% * 15.1646% (0.76 0.02 0.02) = 14.001% HA SER 77 - HN VAL 87 17.10 +/- 0.80 23.774% * 3.0617% (0.15 0.02 0.02) = 6.872% HA GLN 102 - HN VAL 87 24.12 +/- 1.47 3.165% * 18.3175% (0.92 0.02 0.02) = 5.473% HA MET 118 - HN VAL 87 24.94 +/- 3.43 3.865% * 13.6304% (0.69 0.02 0.02) = 4.974% HA GLU- 50 - HN VAL 87 24.83 +/- 1.31 2.621% * 17.2124% (0.87 0.02 0.02) = 4.259% HA CYS 123 - HN VAL 87 20.93 +/- 2.41 9.509% * 3.0617% (0.15 0.02 0.02) = 2.749% Reference assignment not found: HA PRO 86 - HN VAL 87 Peak unassigned. Peak 871 (4.15, 7.79, 116.60 ppm): 9 chemical-shift based assignments, quality = 0.895, support = 3.53, residual support = 22.3: O HA VAL 87 - HN VAL 87 2.82 +/- 0.15 94.576% * 96.4912% (0.90 3.54 22.34) = 99.965% kept * HB2 SER 88 - HN VAL 87 5.33 +/- 1.15 5.413% * 0.5966% (0.98 0.02 14.58) = 0.035% HA2 GLY 71 - HN VAL 87 13.63 +/- 1.27 0.010% * 0.5084% (0.83 0.02 0.02) = 0.000% HA LYS+ 110 - HN VAL 87 23.40 +/- 1.86 0.000% * 0.4651% (0.76 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 87 24.02 +/- 1.88 0.000% * 0.3937% (0.65 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 87 25.79 +/- 1.37 0.000% * 0.6084% (1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 87 23.26 +/- 1.47 0.000% * 0.2962% (0.49 0.02 0.02) = 0.000% HA VAL 105 - HN VAL 87 31.59 +/- 1.85 0.000% * 0.3202% (0.53 0.02 0.02) = 0.000% HB THR 106 - HN VAL 87 33.14 +/- 2.23 0.000% * 0.3202% (0.53 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 872 (2.11, 7.79, 116.60 ppm): 16 chemical-shift based assignments, quality = 0.834, support = 3.03, residual support = 22.3: * O HB VAL 87 - HN VAL 87 3.31 +/- 0.50 99.919% * 93.6221% (0.83 3.03 22.34) = 100.000% kept HB3 LEU 43 - HN VAL 87 14.01 +/- 1.43 0.029% * 0.7250% (0.98 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 87 20.94 +/- 5.95 0.012% * 0.3891% (0.53 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 87 17.74 +/- 1.00 0.006% * 0.7237% (0.98 0.02 0.02) = 0.000% HB VAL 65 - HN VAL 87 18.64 +/- 1.93 0.005% * 0.6416% (0.87 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 87 18.29 +/- 0.96 0.005% * 0.6277% (0.85 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 87 17.25 +/- 1.65 0.008% * 0.2469% (0.33 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 87 17.12 +/- 1.47 0.008% * 0.1141% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN VAL 87 22.61 +/- 2.23 0.002% * 0.3316% (0.45 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 87 24.06 +/- 1.57 0.001% * 0.6112% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN VAL 87 22.63 +/- 2.23 0.002% * 0.2776% (0.37 0.02 0.02) = 0.000% HG2 GLU- 45 - HN VAL 87 21.60 +/- 1.63 0.002% * 0.2776% (0.37 0.02 0.02) = 0.000% HB2 MET 118 - HN VAL 87 25.24 +/- 2.89 0.001% * 0.5081% (0.69 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 87 24.06 +/- 1.64 0.001% * 0.3297% (0.45 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 87 24.84 +/- 1.26 0.001% * 0.1552% (0.21 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 87 30.14 +/- 1.76 0.000% * 0.4188% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.645, support = 1.58, residual support = 2.46: HB2 SER 85 - HN VAL 87 3.04 +/- 0.91 80.209% * 92.2184% (0.65 1.58 2.46) = 99.877% kept HD3 PRO 86 - HN VAL 87 4.03 +/- 0.46 16.704% * 0.3160% (0.17 0.02 3.10) = 0.071% HB3 SER 88 - HN VAL 87 5.97 +/- 0.96 3.069% * 1.2395% (0.69 0.02 14.58) = 0.051% HA2 GLY 92 - HN VAL 87 13.67 +/- 1.17 0.014% * 0.6772% (0.37 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 87 19.16 +/- 1.29 0.002% * 1.0944% (0.61 0.02 0.02) = 0.000% HA GLU- 45 - HN VAL 87 20.95 +/- 1.48 0.001% * 0.6155% (0.34 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 87 21.99 +/- 1.53 0.001% * 0.6772% (0.37 0.02 0.02) = 0.000% HA2 GLY 114 - HN VAL 87 25.56 +/- 2.29 0.000% * 1.0944% (0.61 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 87 27.68 +/- 3.72 0.000% * 1.6657% (0.92 0.02 0.02) = 0.000% HD3 PRO 116 - HN VAL 87 28.34 +/- 2.88 0.000% * 0.4017% (0.22 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 87 - HN VAL 87 Distance limit 5.50 A violated in 1 structures by 0.03 A, kept. Peak 874 (8.11, 7.79, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 3.51, residual support = 14.6: * T HN SER 88 - HN VAL 87 3.78 +/- 0.99 99.955% * 98.9257% (0.92 3.51 14.58) = 100.000% kept HN VAL 122 - HN VAL 87 17.91 +/- 1.13 0.017% * 0.4194% (0.69 0.02 0.02) = 0.000% HN GLY 26 - HN VAL 87 21.44 +/- 1.55 0.006% * 0.4666% (0.76 0.02 0.02) = 0.000% HN CYS 121 - HN VAL 87 19.05 +/- 2.23 0.019% * 0.0942% (0.15 0.02 0.02) = 0.000% HN LYS+ 110 - HN VAL 87 24.52 +/- 1.76 0.003% * 0.0942% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.32, 7.79, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.489, support = 1.04, residual support = 1.89: O HB3 PRO 86 - HN VAL 87 4.43 +/- 0.31 27.308% * 77.2599% (0.80 1.71 3.10) = 61.090% kept * O HB2 PRO 86 - HN VAL 87 3.75 +/- 0.63 72.383% * 18.5608% (0.17 1.88 3.10) = 38.900% HB2 TYR 83 - HN VAL 87 9.96 +/- 0.53 0.289% * 1.0683% (0.94 0.02 0.02) = 0.009% HB3 PRO 35 - HN VAL 87 17.25 +/- 1.65 0.011% * 1.1204% (0.99 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 87 18.29 +/- 0.96 0.007% * 0.9878% (0.87 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 87 24.84 +/- 1.26 0.001% * 0.6542% (0.58 0.02 0.02) = 0.000% HB3 PRO 116 - HN VAL 87 27.69 +/- 3.91 0.001% * 0.3486% (0.31 0.02 0.02) = 0.000% Reference assignment eliminated. 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 = 3.09, residual support = 12.2: * HN ARG+ 84 - HN TYR 83 4.05 +/- 0.33 99.843% * 97.5965% (0.96 3.09 12.22) = 99.999% kept QD PHE 34 - HN TYR 83 14.04 +/- 0.77 0.070% * 0.5866% (0.90 0.02 0.02) = 0.000% QE PHE 34 - HN TYR 83 15.28 +/- 0.87 0.043% * 0.2933% (0.45 0.02 0.02) = 0.000% HN VAL 47 - HN TYR 83 18.14 +/- 0.56 0.014% * 0.6188% (0.94 0.02 0.02) = 0.000% HZ PHE 34 - HN TYR 83 18.02 +/- 1.01 0.016% * 0.2933% (0.45 0.02 0.02) = 0.000% HN ILE 48 - HN TYR 83 19.09 +/- 0.64 0.010% * 0.3184% (0.49 0.02 0.02) = 0.000% HZ2 TRP 51 - HN TYR 83 21.39 +/- 0.89 0.005% * 0.2933% (0.45 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 877 (7.66, 7.66, 116.50 ppm): 1 diagonal assignment: * HN TYR 83 - HN TYR 83 (0.92) kept Peak 878 (2.32, 7.66, 116.50 ppm): 7 chemical-shift based assignments, quality = 0.8, support = 4.82, residual support = 70.1: * O HB2 TYR 83 - HN TYR 83 2.82 +/- 0.20 99.927% * 97.8739% (0.80 4.82 70.15) = 100.000% kept HB3 PRO 86 - HN TYR 83 11.04 +/- 1.13 0.040% * 0.4797% (0.94 0.02 0.02) = 0.000% HG2 PRO 112 - HN TYR 83 14.04 +/- 0.81 0.008% * 0.4492% (0.88 0.02 0.02) = 0.000% HB2 PRO 86 - HN TYR 83 12.00 +/- 0.94 0.021% * 0.1565% (0.31 0.02 0.02) = 0.000% HB3 PRO 35 - HN TYR 83 16.45 +/- 1.12 0.003% * 0.5051% (0.99 0.02 0.02) = 0.000% HB3 PRO 116 - HN TYR 83 20.77 +/- 4.19 0.001% * 0.2468% (0.49 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 24.42 +/- 0.92 0.000% * 0.2887% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 879 (7.05, 7.66, 116.50 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 5.6, residual support = 70.1: * QD TYR 83 - HN TYR 83 4.13 +/- 0.33 99.908% * 99.6319% (0.87 5.60 70.15) = 100.000% kept QE PHE 21 - HN TYR 83 13.38 +/- 0.55 0.092% * 0.3681% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.36, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 4.82, residual support = 70.1: * O HB3 TYR 83 - HN TYR 83 3.63 +/- 0.16 100.000% *100.0000% (0.76 4.82 70.15) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 881 (4.21, 7.66, 116.50 ppm): 10 chemical-shift based assignments, quality = 0.896, support = 4.27, residual support = 21.3: * O HA ASP- 82 - HN TYR 83 2.53 +/- 0.27 99.993% * 97.7390% (0.90 4.27 21.31) = 100.000% kept HA GLU- 18 - HN TYR 83 16.11 +/- 1.15 0.003% * 0.2683% (0.53 0.02 0.02) = 0.000% HA ALA 42 - HN TYR 83 16.38 +/- 0.89 0.003% * 0.2096% (0.41 0.02 0.02) = 0.000% HA GLU- 12 - HN TYR 83 21.85 +/- 2.53 0.000% * 0.4824% (0.94 0.02 0.02) = 0.000% HA GLU- 109 - HN TYR 83 23.92 +/- 1.23 0.000% * 0.3503% (0.69 0.02 0.02) = 0.000% HB3 SER 49 - HN TYR 83 24.44 +/- 0.77 0.000% * 0.3207% (0.63 0.02 0.02) = 0.000% HA SER 49 - HN TYR 83 23.95 +/- 0.64 0.000% * 0.2482% (0.49 0.02 0.02) = 0.000% HA GLU- 10 - HN TYR 83 21.84 +/- 1.63 0.000% * 0.1272% (0.25 0.02 0.02) = 0.000% HA LYS+ 108 - HN TYR 83 24.84 +/- 1.93 0.000% * 0.1272% (0.25 0.02 0.02) = 0.000% HA GLU- 54 - HN TYR 83 28.30 +/- 0.85 0.000% * 0.1272% (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): 15 chemical-shift based assignments, quality = 0.725, support = 4.29, residual support = 21.3: * HB2 ASP- 82 - HN TYR 83 4.34 +/- 0.24 82.219% * 94.5835% (0.73 4.29 21.31) = 99.927% kept HB3 LYS+ 78 - HN TYR 83 6.06 +/- 1.05 17.480% * 0.3196% (0.53 0.02 5.12) = 0.072% HG2 PRO 112 - HN TYR 83 14.04 +/- 0.81 0.079% * 0.5839% (0.96 0.02 0.02) = 0.001% HB3 GLU- 75 - HN TYR 83 13.25 +/- 0.59 0.109% * 0.2895% (0.48 0.02 0.02) = 0.000% HB3 PRO 35 - HN TYR 83 16.45 +/- 1.12 0.031% * 0.3494% (0.57 0.02 0.02) = 0.000% HB VAL 47 - HN TYR 83 17.56 +/- 0.63 0.019% * 0.4173% (0.69 0.02 0.02) = 0.000% HG3 GLU- 64 - HN TYR 83 19.72 +/- 1.20 0.010% * 0.5909% (0.97 0.02 0.02) = 0.000% HG2 GLU- 64 - HN TYR 83 19.81 +/- 1.45 0.010% * 0.5668% (0.93 0.02 0.02) = 0.000% HB VAL 99 - HN TYR 83 18.05 +/- 0.66 0.016% * 0.2957% (0.49 0.02 0.02) = 0.000% HG2 GLN 16 - HN TYR 83 19.86 +/- 1.35 0.010% * 0.3439% (0.57 0.02 0.02) = 0.000% HG2 GLN 102 - HN TYR 83 21.00 +/- 1.28 0.007% * 0.4642% (0.76 0.02 0.02) = 0.000% HG2 PRO 104 - HN TYR 83 30.44 +/- 2.99 0.001% * 0.6061% (1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 24.42 +/- 0.92 0.003% * 0.1760% (0.29 0.02 0.02) = 0.000% HB2 ASP- 28 - HN TYR 83 23.16 +/- 1.27 0.004% * 0.0937% (0.15 0.02 0.02) = 0.000% HB3 PRO 104 - HN TYR 83 29.89 +/- 2.56 0.001% * 0.3196% (0.53 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): 6 chemical-shift based assignments, quality = 0.866, support = 4.29, residual support = 21.3: * HB3 ASP- 82 - HN TYR 83 4.48 +/- 0.47 96.589% * 98.5623% (0.87 4.29 21.31) = 99.994% kept HE2 LYS+ 120 - HN TYR 83 14.66 +/- 5.37 2.895% * 0.1180% (0.22 0.02 0.02) = 0.004% HB3 ASP- 36 - HN TYR 83 11.70 +/- 1.52 0.492% * 0.4050% (0.76 0.02 0.02) = 0.002% HE2 LYS+ 20 - HN TYR 83 19.49 +/- 1.16 0.017% * 0.1473% (0.28 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 24.42 +/- 0.92 0.004% * 0.5299% (1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HN TYR 83 26.23 +/- 1.07 0.003% * 0.2376% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 884 (7.53, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 4.29, residual support = 21.3: * T HN ASP- 82 - HN TYR 83 3.64 +/- 0.19 100.000% *100.0000% (0.96 4.29 21.31) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 885 (1.98, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (5.28, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 887 (7.39, 7.40, 116.14 ppm): 1 diagonal assignment: * HN GLU- 64 - HN GLU- 64 (0.96) kept Peak 888 (2.03, 7.40, 116.14 ppm): 17 chemical-shift based assignments, quality = 0.194, support = 3.85, residual support = 20.2: HG3 GLU- 64 - HN GLU- 64 2.52 +/- 0.60 99.665% * 77.7678% (0.19 3.85 20.15) = 99.995% kept HB3 GLU- 45 - HN GLU- 64 11.44 +/- 0.76 0.052% * 2.0543% (0.99 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 64 14.32 +/- 4.74 0.062% * 1.6597% (0.80 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 64 10.78 +/- 0.74 0.076% * 1.0089% (0.48 0.02 0.02) = 0.001% HB2 GLU- 45 - HN GLU- 64 11.31 +/- 0.85 0.069% * 0.6397% (0.31 0.02 0.02) = 0.001% HG3 PRO 112 - HN GLU- 64 12.25 +/- 1.03 0.037% * 1.0905% (0.52 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 64 13.35 +/- 0.81 0.018% * 1.2824% (0.62 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 64 15.16 +/- 1.76 0.006% * 2.0681% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 64 17.49 +/- 1.82 0.004% * 1.6597% (0.80 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 64 17.19 +/- 3.70 0.004% * 0.9292% (0.45 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 64 18.48 +/- 2.42 0.002% * 1.7312% (0.83 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 64 20.43 +/- 1.02 0.002% * 2.0003% (0.96 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 64 21.70 +/- 2.24 0.001% * 1.1734% (0.56 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 64 21.27 +/- 2.15 0.002% * 0.7779% (0.37 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 64 22.53 +/- 1.06 0.001% * 1.1734% (0.56 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 64 33.04 +/- 2.30 0.000% * 2.0543% (0.99 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 64 28.29 +/- 1.11 0.000% * 0.9292% (0.45 0.02 0.02) = 0.000% Reference assignment not found: HB VAL 62 - HN GLU- 64 Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 889 (2.30, 7.40, 116.14 ppm): 12 chemical-shift based assignments, quality = 0.226, support = 3.85, residual support = 20.1: HG2 GLU- 64 - HN GLU- 64 3.53 +/- 0.58 97.002% * 87.3685% (0.23 3.86 20.15) = 99.962% kept HB2 LYS+ 44 - HN GLU- 64 7.77 +/- 0.70 1.823% * 1.2084% (0.60 0.02 0.02) = 0.026% HB3 PRO 116 - HN GLU- 64 13.42 +/- 4.70 0.288% * 1.9878% (0.99 0.02 0.02) = 0.007% HG3 GLU- 75 - HN GLU- 64 9.06 +/- 1.15 0.582% * 0.2696% (0.13 0.02 0.02) = 0.002% HA1 GLY 58 - HN GLU- 64 10.98 +/- 0.66 0.144% * 1.0583% (0.53 0.02 0.02) = 0.002% HG2 PRO 112 - HN GLU- 64 13.35 +/- 0.81 0.062% * 1.8413% (0.92 0.02 0.02) = 0.001% HB3 PRO 112 - HN GLU- 64 14.62 +/- 0.92 0.035% * 0.4879% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 64 16.52 +/- 4.27 0.033% * 0.2696% (0.13 0.02 0.02) = 0.000% HB2 TYR 83 - HN GLU- 64 15.93 +/- 1.33 0.023% * 0.3074% (0.15 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 64 22.78 +/- 1.40 0.002% * 1.9896% (0.99 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 64 23.18 +/- 1.85 0.002% * 1.9227% (0.96 0.02 0.02) = 0.000% HB3 PRO 86 - HN GLU- 64 22.20 +/- 1.95 0.003% * 1.2888% (0.64 0.02 0.02) = 0.000% Reference assignment not found: HG3 GLU- 64 - HN GLU- 64 Distance limit 5.50 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 = 5.81, residual support = 21.4: * T HN LYS+ 63 - HN GLU- 64 2.94 +/- 0.26 99.996% * 99.6270% (0.94 5.81 21.35) = 100.000% kept HN LYS+ 55 - HN GLU- 64 16.63 +/- 0.83 0.004% * 0.2492% (0.68 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 64 27.61 +/- 1.13 0.000% * 0.1238% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 891 (7.57, 7.40, 116.14 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 2.69, residual support = 10.6: * T HN VAL 65 - HN GLU- 64 3.48 +/- 0.61 99.566% * 98.6601% (1.00 2.69 10.64) = 99.997% kept HD22 ASN 119 - HN GLU- 64 15.82 +/- 4.34 0.291% * 0.7330% (1.00 0.02 0.02) = 0.002% HN LYS+ 78 - HN GLU- 64 11.34 +/- 1.57 0.142% * 0.3568% (0.48 0.02 0.02) = 0.001% HD21 ASN 15 - HN GLU- 64 29.32 +/- 1.16 0.000% * 0.2500% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 892 (4.25, 7.40, 116.14 ppm): 23 chemical-shift based assignments, quality = 0.484, support = 3.85, residual support = 20.2: O HA GLU- 64 - HN GLU- 64 2.85 +/- 0.07 93.950% * 88.2059% (0.48 3.85 20.15) = 99.983% kept * HA VAL 65 - HN GLU- 64 4.59 +/- 0.29 5.693% * 0.2094% (0.22 0.02 10.64) = 0.014% HA PRO 59 - HN GLU- 64 9.87 +/- 0.96 0.075% * 0.9407% (1.00 0.02 0.02) = 0.001% HA GLU- 75 - HN GLU- 64 9.79 +/- 0.73 0.065% * 0.4949% (0.52 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 64 11.08 +/- 1.18 0.034% * 0.6831% (0.72 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 64 11.18 +/- 0.53 0.028% * 0.6085% (0.64 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 64 12.12 +/- 0.91 0.018% * 0.8160% (0.86 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 64 9.64 +/- 0.87 0.074% * 0.1647% (0.17 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 64 10.97 +/- 0.92 0.035% * 0.3350% (0.35 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 64 15.69 +/- 3.06 0.011% * 0.7857% (0.83 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 64 16.25 +/- 1.20 0.003% * 0.7532% (0.80 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 64 16.82 +/- 1.52 0.003% * 0.8436% (0.89 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 64 17.47 +/- 2.29 0.003% * 0.8436% (0.89 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 64 18.94 +/- 2.27 0.002% * 0.7857% (0.83 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 64 17.80 +/- 1.38 0.002% * 0.4217% (0.45 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 64 16.44 +/- 0.84 0.003% * 0.1647% (0.17 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 64 21.29 +/- 1.08 0.001% * 0.5706% (0.60 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 64 20.15 +/- 1.62 0.001% * 0.1647% (0.17 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 64 20.16 +/- 1.25 0.001% * 0.1647% (0.17 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 64 22.83 +/- 1.11 0.000% * 0.1451% (0.15 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 64 31.79 +/- 1.94 0.000% * 0.8684% (0.92 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 64 32.32 +/- 1.54 0.000% * 0.8436% (0.89 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 64 29.24 +/- 2.28 0.000% * 0.1862% (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 893 (1.80, 7.40, 116.14 ppm): 11 chemical-shift based assignments, quality = 0.918, support = 3.84, residual support = 21.3: * HB3 LYS+ 63 - HN GLU- 64 3.38 +/- 0.56 88.329% * 96.7103% (0.92 3.84 21.35) = 99.961% kept HG3 LYS+ 63 - HN GLU- 64 5.03 +/- 0.39 11.594% * 0.2870% (0.52 0.02 21.35) = 0.039% HG3 ARG+ 53 - HN GLU- 64 13.87 +/- 1.02 0.024% * 0.2047% (0.37 0.02 0.02) = 0.000% HB2 GLU- 109 - HN GLU- 64 17.84 +/- 2.19 0.011% * 0.4367% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN GLU- 64 17.85 +/- 2.70 0.008% * 0.5035% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN GLU- 64 18.17 +/- 3.31 0.012% * 0.2870% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN GLU- 64 17.83 +/- 4.63 0.012% * 0.2655% (0.48 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 64 19.79 +/- 1.85 0.005% * 0.5264% (0.96 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN GLU- 64 21.04 +/- 1.38 0.002% * 0.3747% (0.68 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 64 22.86 +/- 0.93 0.001% * 0.3088% (0.56 0.02 0.02) = 0.000% HB3 GLU- 18 - HN GLU- 64 21.98 +/- 1.09 0.002% * 0.0955% (0.17 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): 11 chemical-shift based assignments, quality = 0.133, support = 1.59, residual support = 5.98: * QG1 VAL 62 - HN GLU- 64 4.39 +/- 0.29 85.281% * 63.9270% (0.13 1.61 6.06) = 98.698% kept QG2 ILE 48 - HN GLU- 64 6.42 +/- 0.95 12.180% * 5.4784% (0.93 0.02 0.02) = 1.208% QG2 ILE 101 - HN GLU- 64 11.24 +/- 0.89 0.357% * 5.8521% (0.99 0.02 0.02) = 0.038% QG1 VAL 40 - HN GLU- 64 9.61 +/- 1.79 1.585% * 1.1590% (0.20 0.02 0.02) = 0.033% QD1 ILE 68 - HN GLU- 64 11.18 +/- 0.78 0.343% * 1.0257% (0.17 0.02 0.02) = 0.006% QG2 ILE 68 - HN GLU- 64 13.96 +/- 0.52 0.088% * 3.3157% (0.56 0.02 0.02) = 0.005% QD1 ILE 19 - HN GLU- 64 14.84 +/- 1.06 0.063% * 3.7887% (0.64 0.02 0.02) = 0.004% HG LEU 74 - HN GLU- 64 15.57 +/- 0.79 0.047% * 3.3157% (0.56 0.02 0.02) = 0.003% QG2 THR 96 - HN GLU- 64 17.86 +/- 1.06 0.021% * 5.7406% (0.98 0.02 0.02) = 0.002% HG12 ILE 19 - HN GLU- 64 17.63 +/- 1.32 0.023% * 3.0813% (0.52 0.02 0.02) = 0.001% QG2 VAL 94 - HN GLU- 64 19.19 +/- 0.98 0.014% * 3.3157% (0.56 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.17, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 896 (4.36, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 897 (7.79, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (7.76, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 899 (3.73, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 900 (2.24, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 901 (7.58, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 902 (3.88, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 903 (7.53, 7.53, 115.71 ppm): 1 diagonal assignment: * HN ASP- 82 - HN ASP- 82 (0.96) kept Peak 904 (2.63, 7.53, 115.71 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 5.0, residual support = 38.1: * O HB3 ASP- 82 - HN ASP- 82 2.30 +/- 0.15 99.983% * 98.2534% (0.63 5.00 38.14) = 100.000% kept HB3 ASP- 36 - HN ASP- 82 10.92 +/- 1.54 0.014% * 0.3196% (0.52 0.02 0.02) = 0.000% HB2 PHE 34 - HN ASP- 82 13.77 +/- 1.00 0.003% * 0.1064% (0.17 0.02 0.02) = 0.000% HE2 LYS+ 20 - HN ASP- 82 20.57 +/- 1.04 0.000% * 0.2957% (0.48 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 82 23.94 +/- 0.74 0.000% * 0.6075% (0.98 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 82 27.18 +/- 1.05 0.000% * 0.4173% (0.67 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.15, 7.53, 115.71 ppm): 16 chemical-shift based assignments, quality = 0.302, support = 3.85, residual support = 38.0: * O HB2 ASP- 82 - HN ASP- 82 3.32 +/- 0.20 84.086% * 87.5289% (0.30 3.86 38.14) = 99.708% kept HB3 LYS+ 78 - HN ASP- 82 4.71 +/- 0.92 15.850% * 1.3563% (0.90 0.02 6.46) = 0.291% HB3 GLU- 75 - HN ASP- 82 13.86 +/- 0.52 0.017% * 0.8679% (0.58 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 82 15.09 +/- 0.63 0.010% * 1.3883% (0.93 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASP- 82 14.91 +/- 1.03 0.012% * 0.7730% (0.52 0.02 0.02) = 0.000% HB VAL 47 - HN ASP- 82 17.21 +/- 0.73 0.005% * 1.4562% (0.97 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ASP- 82 18.60 +/- 1.27 0.003% * 1.4652% (0.98 0.02 0.02) = 0.000% HG2 GLU- 64 - HN ASP- 82 18.85 +/- 1.48 0.003% * 1.2681% (0.85 0.02 0.02) = 0.000% HG2 GLU- 45 - HN ASP- 82 16.81 +/- 0.99 0.006% * 0.3271% (0.22 0.02 0.02) = 0.000% HG2 GLN 102 - HN ASP- 82 21.37 +/- 1.12 0.001% * 0.5012% (0.33 0.02 0.02) = 0.000% HB VAL 99 - HN ASP- 82 18.98 +/- 0.65 0.003% * 0.2267% (0.15 0.02 0.02) = 0.000% HG2 GLN 16 - HN ASP- 82 20.22 +/- 1.31 0.002% * 0.2908% (0.19 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ASP- 82 24.22 +/- 1.15 0.001% * 0.7151% (0.48 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 82 23.94 +/- 0.74 0.001% * 0.4016% (0.27 0.02 0.02) = 0.000% HG2 PRO 104 - HN ASP- 82 30.45 +/- 2.89 0.000% * 1.1765% (0.78 0.02 0.02) = 0.000% HB3 PRO 104 - HN ASP- 82 29.80 +/- 2.43 0.000% * 0.2573% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 906 (4.19, 7.53, 115.71 ppm): 6 chemical-shift based assignments, quality = 0.516, support = 3.86, residual support = 38.1: * O HA ASP- 82 - HN ASP- 82 2.89 +/- 0.04 99.993% * 97.8495% (0.52 3.86 38.14) = 100.000% kept HA VAL 73 - HN ASP- 82 14.87 +/- 0.65 0.006% * 0.7715% (0.78 0.02 0.02) = 0.000% HB3 SER 49 - HN ASP- 82 23.20 +/- 0.77 0.000% * 0.8012% (0.82 0.02 0.02) = 0.000% HA GLU- 12 - HN ASP- 82 21.67 +/- 2.70 0.001% * 0.1487% (0.15 0.02 0.02) = 0.000% HA VAL 105 - HN ASP- 82 30.62 +/- 2.31 0.000% * 0.2145% (0.22 0.02 0.02) = 0.000% HB THR 106 - HN ASP- 82 31.62 +/- 2.60 0.000% * 0.2145% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.172, support = 3.74, residual support = 23.7: HB3 LYS+ 81 - HN ASP- 82 2.86 +/- 0.21 92.995% * 86.4687% (0.17 3.74 23.67) = 99.954% kept * HG3 LYS+ 78 - HN ASP- 82 4.63 +/- 0.60 6.834% * 0.5227% (0.19 0.02 6.46) = 0.044% HG3 ARG+ 84 - HN ASP- 82 9.11 +/- 0.49 0.104% * 0.5227% (0.19 0.02 0.02) = 0.001% HG LEU 43 - HN ASP- 82 11.89 +/- 0.94 0.025% * 1.0859% (0.40 0.02 0.02) = 0.000% HB VAL 122 - HN ASP- 82 14.60 +/- 2.79 0.009% * 1.0859% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 82 14.09 +/- 0.49 0.007% * 1.2857% (0.48 0.02 0.02) = 0.000% HB3 MET 126 - HN ASP- 82 20.85 +/- 6.84 0.011% * 0.7344% (0.27 0.02 0.02) = 0.000% HB3 MET 97 - HN ASP- 82 13.84 +/- 0.87 0.009% * 0.9010% (0.33 0.02 0.02) = 0.000% HB ILE 68 - HN ASP- 82 15.71 +/- 0.56 0.004% * 1.0859% (0.40 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN ASP- 82 20.09 +/- 1.10 0.001% * 2.5491% (0.95 0.02 0.02) = 0.000% HB ILE 100 - HN ASP- 82 19.09 +/- 0.63 0.001% * 1.1842% (0.44 0.02 0.02) = 0.000% HG LEU 23 - HN ASP- 82 22.14 +/- 0.86 0.000% * 1.3897% (0.52 0.02 0.02) = 0.000% HG12 ILE 101 - HN ASP- 82 22.17 +/- 0.69 0.000% * 1.1842% (0.44 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 908 (8.24, 7.53, 115.71 ppm): 11 chemical-shift based assignments, quality = 0.961, support = 4.47, residual support = 23.7: * T HN LYS+ 81 - HN ASP- 82 2.66 +/- 0.07 99.983% * 97.2930% (0.96 4.47 23.67) = 100.000% kept HN LEU 67 - HN ASP- 82 11.90 +/- 0.44 0.013% * 0.4350% (0.96 0.02 0.02) = 0.000% HN ASP- 115 - HN ASP- 82 19.31 +/- 2.09 0.001% * 0.2871% (0.63 0.02 0.02) = 0.000% HN GLU- 12 - HN ASP- 82 22.30 +/- 2.65 0.000% * 0.4438% (0.98 0.02 0.02) = 0.000% HN SER 49 - HN ASP- 82 20.84 +/- 0.63 0.000% * 0.3553% (0.78 0.02 0.02) = 0.000% HN VAL 94 - HN ASP- 82 20.24 +/- 1.30 0.001% * 0.1234% (0.27 0.02 0.02) = 0.000% HN GLN 16 - HN ASP- 82 21.50 +/- 1.35 0.000% * 0.1514% (0.33 0.02 0.02) = 0.000% HN GLY 58 - HN ASP- 82 25.26 +/- 0.99 0.000% * 0.4097% (0.90 0.02 0.02) = 0.000% HN ALA 11 - HN ASP- 82 21.96 +/- 1.57 0.000% * 0.0685% (0.15 0.02 0.02) = 0.000% T HN THR 106 - HN ASP- 82 30.93 +/- 2.43 0.000% * 0.3222% (0.71 0.02 0.02) = 0.000% HN VAL 105 - HN ASP- 82 28.62 +/- 1.52 0.000% * 0.1107% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 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 = 1.5, residual support = 9.96: * T HN THR 79 - HN ASP- 82 3.07 +/- 0.19 99.999% * 98.6726% (0.97 1.50 9.96) = 100.000% kept HN GLY 30 - HN ASP- 82 23.73 +/- 1.11 0.001% * 1.3274% (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 = 4.29, residual support = 21.3: * T HN TYR 83 - HN ASP- 82 3.64 +/- 0.19 99.998% * 99.6557% (0.37 4.29 21.31) = 100.000% kept HN VAL 13 - HN ASP- 82 22.95 +/- 1.48 0.002% * 0.3443% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 911 (8.11, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 912 (4.34, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 913 (9.02, 9.03, 115.09 ppm): 1 diagonal assignment: * HN GLY 30 - HN GLY 30 (0.89) kept Peak 914 (4.30, 9.03, 115.09 ppm): 14 chemical-shift based assignments, quality = 0.683, support = 2.06, residual support = 10.0: * O HA ILE 29 - HN GLY 30 2.24 +/- 0.07 99.969% * 90.9254% (0.68 2.06 10.04) = 100.000% kept HA PRO 52 - HN GLY 30 9.69 +/- 1.03 0.019% * 0.3964% (0.31 0.02 0.02) = 0.000% HA VAL 94 - HN GLY 30 11.39 +/- 0.33 0.006% * 0.4381% (0.34 0.02 0.02) = 0.000% HA ALA 93 - HN GLY 30 13.11 +/- 0.33 0.003% * 0.6252% (0.48 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLY 30 14.65 +/- 1.22 0.001% * 0.3964% (0.31 0.02 0.02) = 0.000% HA ASP- 36 - HN GLY 30 18.41 +/- 0.71 0.000% * 1.2844% (1.00 0.02 0.02) = 0.000% HA LEU 90 - HN GLY 30 17.60 +/- 0.80 0.000% * 0.7790% (0.60 0.02 0.02) = 0.000% HA VAL 65 - HN GLY 30 17.84 +/- 0.82 0.000% * 0.3203% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN GLY 30 20.22 +/- 1.46 0.000% * 0.3964% (0.31 0.02 0.02) = 0.000% HA CYS 121 - HN GLY 30 27.28 +/- 0.91 0.000% * 1.1857% (0.92 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLY 30 23.16 +/- 1.11 0.000% * 0.3964% (0.31 0.02 0.02) = 0.000% HA THR 106 - HN GLY 30 28.63 +/- 1.21 0.000% * 1.1519% (0.89 0.02 0.02) = 0.000% HB3 CYS 121 - HN GLY 30 28.49 +/- 1.23 0.000% * 1.0285% (0.80 0.02 0.02) = 0.000% HA VAL 122 - HN GLY 30 28.31 +/- 1.20 0.000% * 0.6758% (0.52 0.02 0.02) = 0.000% Distance limit 5.09 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 = 8.02: * O HA1 GLY 30 - HN GLY 30 2.36 +/- 0.20 98.584% * 88.6438% (0.25 2.19 8.02) = 99.950% kept HD3 PRO 31 - HN GLY 30 4.88 +/- 0.08 1.412% * 3.0691% (0.94 0.02 2.96) = 0.050% HA VAL 40 - HN GLY 30 15.22 +/- 0.88 0.002% * 2.0988% (0.64 0.02 0.02) = 0.000% HA VAL 80 - HN GLY 30 19.72 +/- 1.05 0.000% * 2.2286% (0.68 0.02 0.02) = 0.000% HA1 GLY 71 - HN GLY 30 21.62 +/- 0.85 0.000% * 3.2372% (0.99 0.02 0.02) = 0.000% HA VAL 62 - HN GLY 30 17.55 +/- 1.00 0.001% * 0.7223% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 916 (0.94, 9.03, 115.09 ppm): 11 chemical-shift based assignments, quality = 0.941, support = 2.96, residual support = 10.0: * QG2 ILE 29 - HN GLY 30 3.16 +/- 0.43 99.744% * 95.1372% (0.94 2.96 10.04) = 99.999% kept QG2 VAL 99 - HN GLY 30 9.36 +/- 0.39 0.188% * 0.4124% (0.60 0.02 0.02) = 0.001% QD1 LEU 17 - HN GLY 30 12.83 +/- 1.04 0.031% * 0.5679% (0.83 0.02 0.02) = 0.000% QG2 VAL 62 - HN GLY 30 13.91 +/- 0.81 0.018% * 0.6784% (0.99 0.02 0.02) = 0.000% QG2 VAL 80 - HN GLY 30 15.52 +/- 1.24 0.010% * 0.2319% (0.34 0.02 0.02) = 0.000% QG2 VAL 73 - HN GLY 30 20.75 +/- 1.20 0.002% * 0.6561% (0.96 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLY 30 21.20 +/- 1.81 0.002% * 0.5897% (0.86 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLY 30 19.73 +/- 1.11 0.002% * 0.3577% (0.52 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLY 30 21.53 +/- 1.90 0.001% * 0.5444% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLY 30 23.09 +/- 1.88 0.001% * 0.5196% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLY 30 27.32 +/- 3.12 0.000% * 0.3048% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 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 = 1.84, residual support = 8.02: * O HA2 GLY 30 - HN GLY 30 2.67 +/- 0.22 99.489% * 95.1353% (0.94 1.84 8.02) = 99.996% kept HA LYS+ 20 - HN GLY 30 6.52 +/- 0.47 0.502% * 0.7516% (0.68 0.02 0.02) = 0.004% HA VAL 99 - HN GLY 30 14.13 +/- 0.48 0.005% * 1.0350% (0.94 0.02 0.02) = 0.000% HA THR 61 - HN GLY 30 16.93 +/- 0.84 0.002% * 1.0917% (0.99 0.02 0.02) = 0.000% HA GLN 16 - HN GLY 30 16.92 +/- 0.27 0.002% * 0.9139% (0.83 0.02 0.02) = 0.000% HA THR 39 - HN GLY 30 18.84 +/- 0.76 0.001% * 1.0725% (0.98 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 = 0.686, support = 0.019, residual support = 1.87: HN LYS+ 32 - HN GLY 30 7.39 +/- 0.19 90.980% * 28.0672% (0.72 0.02 1.97) = 94.902% kept HN ASN 57 - HN GLY 30 14.01 +/- 1.27 2.384% * 32.2850% (0.83 0.02 0.02) = 2.860% HN THR 95 - HN GLY 30 11.75 +/- 0.36 5.699% * 7.6492% (0.20 0.02 0.02) = 1.620% HN LYS+ 60 - HN GLY 30 16.59 +/- 1.03 0.755% * 18.8140% (0.48 0.02 0.02) = 0.528% HN SER 69 - HN GLY 30 20.91 +/- 0.72 0.182% * 13.1846% (0.34 0.02 0.02) = 0.089% Distance limit 5.50 A violated in 20 structures by 1.89 A, eliminated. Peak unassigned. Peak 921 (4.06, 8.23, 114.86 ppm): 5 chemical-shift based assignments, quality = 0.237, support = 2.89, residual support = 9.72: O HB3 SER 49 - HN SER 49 3.16 +/- 0.13 70.261% * 33.4842% (0.43 5.30 17.81) = 54.599% kept * O HB2 SER 49 - HN SER 49 3.69 +/- 0.26 29.734% * 65.7931% (0.99 4.58 17.81) = 45.401% HB THR 38 - HN SER 49 15.96 +/- 0.55 0.004% * 0.2800% (0.96 0.02 0.02) = 0.000% HB3 SER 85 - HN SER 49 22.61 +/- 1.76 0.001% * 0.1526% (0.52 0.02 0.02) = 0.000% HA VAL 125 - HN SER 49 29.54 +/- 3.10 0.000% * 0.2901% (1.00 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 6.06, residual support = 53.0: * HB ILE 48 - HN SER 49 2.90 +/- 0.32 99.972% * 98.8835% (0.45 6.06 53.02) = 100.000% kept HB3 LEU 23 - HN SER 49 11.91 +/- 0.48 0.028% * 0.2248% (0.31 0.02 0.02) = 0.000% HB2 GLN 16 - HN SER 49 23.81 +/- 0.64 0.000% * 0.6891% (0.94 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN SER 49 26.32 +/- 3.90 0.000% * 0.2025% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 924 (4.22, 8.23, 114.86 ppm): 11 chemical-shift based assignments, quality = 0.501, support = 3.03, residual support = 12.3: * O HA SER 49 - HN SER 49 2.77 +/- 0.06 68.301% * 50.1127% (0.72 4.37 17.81) = 69.276% kept O HB3 SER 49 - HN SER 49 3.16 +/- 0.13 31.538% * 48.1303% (0.57 5.30 17.81) = 30.723% HA ALA 42 - HN SER 49 9.19 +/- 0.47 0.054% * 0.2044% (0.64 0.02 0.02) = 0.000% HA PRO 59 - HN SER 49 8.67 +/- 0.62 0.081% * 0.0703% (0.22 0.02 0.02) = 0.000% HA GLU- 54 - HN SER 49 10.61 +/- 0.84 0.024% * 0.1417% (0.45 0.02 0.02) = 0.000% HA GLU- 18 - HN SER 49 16.73 +/- 0.39 0.001% * 0.2415% (0.76 0.02 0.02) = 0.000% HA GLU- 109 - HN SER 49 22.75 +/- 2.09 0.000% * 0.2834% (0.89 0.02 0.02) = 0.000% HA GLU- 12 - HN SER 49 24.41 +/- 1.52 0.000% * 0.3153% (0.99 0.02 0.02) = 0.000% HA ASP- 82 - HN SER 49 23.02 +/- 0.56 0.000% * 0.2171% (0.68 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 49 22.45 +/- 1.63 0.000% * 0.1417% (0.45 0.02 0.02) = 0.000% HA GLU- 10 - HN SER 49 28.42 +/- 1.01 0.000% * 0.1417% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.71, 8.23, 114.86 ppm): 11 chemical-shift based assignments, quality = 0.87, support = 6.82, residual support = 53.0: * QG2 ILE 48 - HN SER 49 2.80 +/- 0.53 99.785% * 98.3790% (0.87 6.82 53.02) = 100.000% kept QG2 ILE 101 - HN SER 49 9.34 +/- 0.53 0.112% * 0.3100% (0.93 0.02 0.02) = 0.000% QG1 VAL 40 - HN SER 49 11.48 +/- 1.08 0.033% * 0.1479% (0.45 0.02 0.02) = 0.000% QD1 ILE 19 - HN SER 49 12.45 +/- 0.50 0.019% * 0.1125% (0.34 0.02 0.02) = 0.000% QG2 THR 96 - HN SER 49 15.05 +/- 0.71 0.007% * 0.3121% (0.94 0.02 0.02) = 0.000% QD1 ILE 68 - HN SER 49 14.21 +/- 1.24 0.011% * 0.1356% (0.41 0.02 0.02) = 0.000% QG2 VAL 94 - HN SER 49 14.71 +/- 0.41 0.008% * 0.0917% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN SER 49 13.64 +/- 1.39 0.012% * 0.0509% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HN SER 49 15.08 +/- 0.79 0.007% * 0.0823% (0.25 0.02 0.02) = 0.000% QG2 ILE 68 - HN SER 49 15.72 +/- 0.96 0.005% * 0.0917% (0.28 0.02 0.02) = 0.000% HG LEU 74 - HN SER 49 19.98 +/- 1.04 0.001% * 0.2862% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 926 (7.29, 8.23, 114.86 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 5.98, residual support = 53.0: * HN ILE 48 - HN SER 49 2.84 +/- 0.09 93.508% * 99.7559% (0.99 5.98 53.02) = 99.994% kept HN VAL 47 - HN SER 49 4.46 +/- 0.17 6.480% * 0.0839% (0.25 0.02 0.02) = 0.006% QD PHE 34 - HN SER 49 12.79 +/- 0.55 0.012% * 0.0666% (0.20 0.02 0.02) = 0.000% HN ARG+ 84 - HN SER 49 21.30 +/- 1.05 0.001% * 0.0936% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.96, 8.23, 114.86 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LEU 74 - HN SER 49 20.73 +/- 0.77 45.726% * 34.6865% (0.45 0.02 0.02) = 44.825% HA1 GLY 114 - HN SER 49 22.27 +/- 3.45 35.208% * 43.8022% (0.56 0.02 0.02) = 43.584% HA1 GLY 92 - HN SER 49 24.05 +/- 0.42 19.066% * 21.5112% (0.28 0.02 0.02) = 11.591% Reference assignment not found: HA ILE 48 - HN SER 49 Peak unassigned. Peak 928 (0.37, 8.23, 114.86 ppm): 2 chemical-shift based assignments, quality = 0.0803, support = 3.16, residual support = 27.7: QD1 ILE 48 - HN SER 49 4.64 +/- 0.21 53.921% * 48.3636% (0.15 6.05 53.02) = 52.290% kept HG12 ILE 48 - HN SER 49 4.79 +/- 0.41 46.079% * 51.6364% (0.15 6.46 53.02) = 47.710% Reference assignment not found: HG13 ILE 48 - HN SER 49 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.16, 8.16, 114.88 ppm): 1 diagonal assignment: * HN SER 41 - HN SER 41 (0.92) kept Peak 930 (3.81, 8.16, 114.88 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 2.95, residual support = 2.95: * O HB3 SER 41 - HN SER 41 2.76 +/- 0.52 99.983% * 98.0045% (1.00 2.95 2.95) = 100.000% kept HD3 PRO 86 - HN SER 41 14.60 +/- 1.31 0.010% * 0.5328% (0.80 0.02 0.02) = 0.000% HD3 PRO 112 - HN SER 41 17.25 +/- 1.20 0.003% * 0.6294% (0.94 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 41 20.55 +/- 3.74 0.003% * 0.4832% (0.73 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 41 22.38 +/- 0.55 0.001% * 0.3501% (0.53 0.02 0.02) = 0.000% Distance limit 5.25 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 = 0.781, support = 0.0165, residual support = 0.0165: HA ASN 15 - HN SER 41 18.82 +/- 0.48 46.909% * 84.3785% (0.94 0.02 0.02) = 82.676% kept HA LEU 23 - HN SER 41 18.44 +/- 0.49 53.091% * 15.6215% (0.17 0.02 0.02) = 17.324% Reference assignment not found: HA VAL 40 - HN SER 41 Distance limit 5.50 A violated in 20 structures by 13.32 A, eliminated. Peak unassigned. Peak 932 (7.72, 8.16, 114.88 ppm): 2 chemical-shift based assignments, quality = 0.896, support = 3.0, residual support = 12.5: * T HN ALA 42 - HN SER 41 2.64 +/- 0.07 100.000% * 99.5214% (0.90 3.00 12.46) = 100.000% kept HN VAL 13 - HN SER 41 21.47 +/- 0.79 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 = 4.76, residual support = 26.5: * T HN VAL 40 - HN SER 41 2.68 +/- 0.01 100.000% *100.0000% (0.76 4.76 26.50) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.23, 8.16, 114.88 ppm): 17 chemical-shift based assignments, quality = 0.996, support = 2.31, residual support = 12.5: * HA ALA 42 - HN SER 41 5.21 +/- 0.06 96.266% * 92.2768% (1.00 2.31 12.46) = 99.987% kept HA ASN 76 - HN SER 41 12.50 +/- 1.32 0.945% * 0.3004% (0.37 0.02 0.02) = 0.003% HA GLU- 18 - HN SER 41 13.63 +/- 0.52 0.311% * 0.7934% (0.99 0.02 0.02) = 0.003% HA SER 49 - HN SER 41 14.82 +/- 0.54 0.186% * 0.7987% (1.00 0.02 0.02) = 0.002% HA ASP- 82 - HN SER 41 12.12 +/- 0.91 0.693% * 0.1782% (0.22 0.02 0.02) = 0.001% HA GLU- 75 - HN SER 41 11.32 +/- 0.96 1.064% * 0.1083% (0.14 0.02 0.02) = 0.001% HB3 SER 49 - HN SER 41 14.31 +/- 0.75 0.237% * 0.3690% (0.46 0.02 0.02) = 0.001% HA PRO 59 - HN SER 41 17.30 +/- 0.90 0.076% * 0.5498% (0.69 0.02 0.02) = 0.000% HA ASN 119 - HN SER 41 17.86 +/- 2.24 0.080% * 0.2730% (0.34 0.02 0.02) = 0.000% HA GLU- 12 - HN SER 41 20.31 +/- 2.14 0.033% * 0.5178% (0.65 0.02 0.02) = 0.000% HA GLU- 54 - HN SER 41 21.46 +/- 0.72 0.020% * 0.7389% (0.92 0.02 0.02) = 0.000% HA GLU- 10 - HN SER 41 23.22 +/- 1.47 0.013% * 0.7389% (0.92 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 41 24.35 +/- 1.98 0.011% * 0.7389% (0.92 0.02 0.02) = 0.000% HA GLU- 109 - HN SER 41 24.09 +/- 1.34 0.011% * 0.7389% (0.92 0.02 0.02) = 0.000% HA GLU- 56 - HN SER 41 20.30 +/- 1.53 0.031% * 0.2471% (0.31 0.02 0.02) = 0.000% HA ALA 11 - HN SER 41 22.46 +/- 1.78 0.017% * 0.3589% (0.45 0.02 0.02) = 0.000% HA GLU- 107 - HN SER 41 26.78 +/- 1.83 0.006% * 0.2730% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 935 (2.48, 8.16, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.896, support = 3.74, residual support = 26.5: * HB VAL 40 - HN SER 41 3.49 +/- 0.34 98.125% * 97.7048% (0.90 3.74 26.50) = 99.995% kept HG3 GLU- 45 - HN SER 41 7.24 +/- 0.72 1.706% * 0.2609% (0.45 0.02 0.02) = 0.005% HG3 PRO 35 - HN SER 41 11.89 +/- 0.75 0.077% * 0.4660% (0.80 0.02 0.02) = 0.000% HB3 PRO 35 - HN SER 41 12.87 +/- 0.80 0.050% * 0.2560% (0.44 0.02 0.02) = 0.000% HA1 GLY 58 - HN SER 41 16.43 +/- 1.06 0.011% * 0.5069% (0.87 0.02 0.02) = 0.000% HG3 MET 118 - HN SER 41 19.69 +/- 3.94 0.008% * 0.4660% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN SER 41 16.22 +/- 1.12 0.012% * 0.2495% (0.43 0.02 0.02) = 0.000% HB3 PRO 59 - HN SER 41 16.56 +/- 1.44 0.011% * 0.0898% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 936 (0.74, 8.16, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.75, residual support = 26.5: QG1 VAL 40 - HN SER 41 3.31 +/- 0.67 96.957% * 98.2992% (0.90 4.75 26.50) = 99.995% kept HG3 LYS+ 44 - HN SER 41 6.79 +/- 0.94 2.560% * 0.1425% (0.31 0.02 0.02) = 0.004% QG2 ILE 48 - HN SER 41 9.42 +/- 0.68 0.318% * 0.2747% (0.59 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN SER 41 12.38 +/- 0.92 0.062% * 0.4526% (0.98 0.02 0.02) = 0.000% QD1 ILE 68 - HN SER 41 12.57 +/- 0.89 0.061% * 0.4262% (0.92 0.02 0.02) = 0.000% HG LEU 74 - HN SER 41 14.02 +/- 1.56 0.028% * 0.2247% (0.49 0.02 0.02) = 0.000% QG2 ILE 101 - HN SER 41 16.00 +/- 0.61 0.013% * 0.1800% (0.39 0.02 0.02) = 0.000% Reference assignment not found: QG2 VAL 40 - HN SER 41 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.37, 8.16, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.646, support = 2.51, residual support = 5.02: * QG2 THR 39 - HN SER 41 3.75 +/- 0.66 99.120% * 93.1653% (0.65 2.51 5.02) = 99.991% kept HG2 LYS+ 78 - HN SER 41 9.59 +/- 0.97 0.583% * 0.9575% (0.83 0.02 0.02) = 0.006% HG3 LYS+ 81 - HN SER 41 11.59 +/- 1.56 0.195% * 0.9944% (0.87 0.02 0.02) = 0.002% HB3 LYS+ 20 - HN SER 41 15.71 +/- 0.70 0.025% * 1.1463% (1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HN SER 41 15.80 +/- 0.64 0.026% * 1.0844% (0.94 0.02 0.02) = 0.000% HG13 ILE 68 - HN SER 41 15.36 +/- 1.36 0.037% * 0.5139% (0.45 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN SER 41 19.09 +/- 1.27 0.008% * 0.9944% (0.87 0.02 0.02) = 0.000% QB ALA 11 - HN SER 41 19.90 +/- 1.41 0.006% * 1.1438% (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 = 2.86, residual support = 18.4: * O HA ASN 57 - HN ASN 57 2.72 +/- 0.23 99.653% * 88.9321% (0.44 2.86 18.37) = 99.995% kept HA TRP 51 - HN ASN 57 7.87 +/- 0.88 0.231% * 1.3131% (0.93 0.02 0.02) = 0.003% HA LYS+ 60 - HN ASN 57 10.01 +/- 0.86 0.052% * 1.3396% (0.95 0.02 0.02) = 0.001% HB THR 61 - HN ASN 57 11.05 +/- 1.12 0.031% * 1.0608% (0.75 0.02 0.02) = 0.000% HA2 GLY 26 - HN ASN 57 11.75 +/- 1.53 0.022% * 0.8980% (0.63 0.02 0.02) = 0.000% HA SER 27 - HN ASN 57 15.03 +/- 1.42 0.004% * 1.3881% (0.98 0.02 0.02) = 0.000% HA PRO 104 - HN ASN 57 14.69 +/- 1.33 0.005% * 0.4284% (0.30 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 57 26.90 +/- 1.09 0.000% * 1.3850% (0.98 0.02 0.02) = 0.000% HA THR 95 - HN ASN 57 23.76 +/- 0.87 0.000% * 0.5707% (0.40 0.02 0.02) = 0.000% HA SER 88 - HN ASN 57 29.64 +/- 1.68 0.000% * 1.1595% (0.82 0.02 0.02) = 0.000% HA ALA 91 - HN ASN 57 31.66 +/- 0.98 0.000% * 1.2814% (0.90 0.02 0.02) = 0.000% HA PRO 112 - HN ASN 57 24.87 +/- 1.09 0.000% * 0.2431% (0.17 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 941 (2.11, 8.82, 115.02 ppm): 16 chemical-shift based assignments, quality = 0.215, support = 1.72, residual support = 16.2: HA1 GLY 58 - HN ASN 57 4.42 +/- 0.38 99.324% * 67.1227% (0.22 1.72 16.18) = 99.976% kept HG3 GLU- 64 - HN ASN 57 13.51 +/- 0.81 0.145% * 3.1147% (0.86 0.02 0.02) = 0.007% HG2 GLU- 45 - HN ASN 57 13.73 +/- 0.94 0.126% * 2.0448% (0.56 0.02 0.02) = 0.004% HG2 GLU- 64 - HN ASN 57 13.72 +/- 1.14 0.140% * 1.7711% (0.49 0.02 0.02) = 0.004% HB VAL 65 - HN ASN 57 15.06 +/- 1.69 0.086% * 2.4809% (0.68 0.02 0.02) = 0.003% HB VAL 105 - HN ASN 57 16.19 +/- 1.62 0.061% * 2.7601% (0.76 0.02 0.02) = 0.003% HB3 LEU 43 - HN ASN 57 17.29 +/- 1.18 0.035% * 3.5797% (0.99 0.02 0.02) = 0.002% HB2 ASP- 28 - HN ASN 57 16.62 +/- 1.23 0.049% * 1.0042% (0.28 0.02 0.02) = 0.001% HB3 GLU- 75 - HN ASN 57 21.06 +/- 0.91 0.009% * 3.4572% (0.95 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 57 23.28 +/- 1.11 0.005% * 3.1086% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASN 57 22.70 +/- 2.00 0.007% * 1.0042% (0.28 0.02 0.02) = 0.000% HB VAL 87 - HN ASN 57 28.47 +/- 1.67 0.002% * 3.4855% (0.96 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASN 57 23.61 +/- 3.12 0.007% * 0.8041% (0.22 0.02 0.02) = 0.000% HB2 MET 118 - HN ASN 57 29.91 +/- 3.32 0.002% * 1.7580% (0.48 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASN 57 27.06 +/- 1.19 0.002% * 1.2725% (0.35 0.02 0.02) = 0.000% HB VAL 125 - HN ASN 57 32.44 +/- 2.97 0.001% * 1.2320% (0.34 0.02 0.02) = 0.000% Reference assignment not found: HG3 GLU- 56 - HN ASN 57 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 942 (2.88, 8.82, 115.02 ppm): 3 chemical-shift based assignments, quality = 0.232, support = 2.72, residual support = 13.9: O HB3 ASN 57 - HN ASN 57 3.54 +/- 0.38 77.414% * 47.1790% (0.31 3.60 18.37) = 75.453% kept * HA1 GLY 58 - HN ASN 57 4.42 +/- 0.38 22.585% * 52.6095% (0.72 1.72 16.18) = 24.547% HE3 LYS+ 81 - HN ASN 57 31.98 +/- 1.67 0.000% * 0.2115% (0.25 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 943 (8.23, 8.82, 115.02 ppm): 12 chemical-shift based assignments, quality = 0.892, support = 2.99, residual support = 16.2: * T HN GLY 58 - HN ASN 57 3.31 +/- 0.85 97.641% * 95.4375% (0.89 2.99 16.18) = 99.983% kept HN SER 49 - HN ASN 57 7.30 +/- 0.67 2.281% * 0.6973% (0.98 0.02 0.02) = 0.017% HN GLU- 45 - HN ASN 57 13.73 +/- 0.70 0.042% * 0.3463% (0.48 0.02 0.02) = 0.000% HN VAL 105 - HN ASN 57 15.26 +/- 1.33 0.020% * 0.5166% (0.72 0.02 0.02) = 0.000% HN LEU 67 - HN ASN 57 19.11 +/- 0.68 0.005% * 0.5697% (0.80 0.02 0.02) = 0.000% HN THR 106 - HN ASN 57 18.94 +/- 1.42 0.005% * 0.1774% (0.25 0.02 0.02) = 0.000% HN VAL 94 - HN ASN 57 23.90 +/- 1.07 0.002% * 0.5437% (0.76 0.02 0.02) = 0.000% HN LYS+ 81 - HN ASN 57 26.80 +/- 0.78 0.001% * 0.5697% (0.80 0.02 0.02) = 0.000% HN ASP- 115 - HN ASN 57 25.75 +/- 3.70 0.002% * 0.1408% (0.20 0.02 0.02) = 0.000% HN GLU- 12 - HN ASN 57 31.69 +/- 1.51 0.000% * 0.4887% (0.68 0.02 0.02) = 0.000% HN LYS+ 117 - HN ASN 57 27.60 +/- 3.79 0.001% * 0.1098% (0.15 0.02 0.02) = 0.000% HN ALA 11 - HN ASN 57 32.85 +/- 1.22 0.000% * 0.4028% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 945 (1.96, 8.82, 115.02 ppm): 12 chemical-shift based assignments, quality = 0.797, support = 0.759, residual support = 0.759: * HB3 LYS+ 55 - HN ASN 57 4.85 +/- 0.33 99.442% * 81.6837% (0.80 0.76 0.76) = 99.989% kept HG3 PRO 104 - HN ASN 57 12.98 +/- 1.89 0.454% * 1.5207% (0.56 0.02 0.02) = 0.009% HG3 PRO 31 - HN ASN 57 19.40 +/- 1.30 0.027% * 2.2435% (0.83 0.02 0.02) = 0.001% HB3 GLU- 109 - HN ASN 57 22.45 +/- 2.24 0.013% * 2.6328% (0.98 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASN 57 21.95 +/- 1.11 0.012% * 1.6291% (0.60 0.02 0.02) = 0.000% HG3 PRO 116 - HN ASN 57 26.39 +/- 4.65 0.007% * 2.6800% (0.99 0.02 0.02) = 0.000% HB VAL 73 - HN ASN 57 23.38 +/- 1.31 0.009% * 1.7376% (0.64 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 57 23.28 +/- 1.11 0.009% * 1.1141% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN ASN 57 22.43 +/- 2.73 0.017% * 0.4144% (0.15 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASN 57 26.71 +/- 4.54 0.007% * 0.8290% (0.31 0.02 0.02) = 0.000% HB VAL 13 - HN ASN 57 31.25 +/- 1.28 0.002% * 2.6860% (1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - HN ASN 57 35.39 +/- 1.61 0.001% * 0.8290% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 946 (2.32, 8.82, 115.02 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.72, residual support = 16.2: * HA1 GLY 58 - HN ASN 57 4.42 +/- 0.38 99.980% * 91.7120% (0.57 1.72 16.18) = 100.000% kept HG2 PRO 112 - HN ASN 57 23.28 +/- 1.11 0.005% * 1.6595% (0.88 0.02 0.02) = 0.000% HB3 PRO 116 - HN ASN 57 25.73 +/- 4.48 0.005% * 0.9119% (0.48 0.02 0.02) = 0.000% HB2 TYR 83 - HN ASN 57 25.26 +/- 0.71 0.003% * 1.5001% (0.80 0.02 0.02) = 0.000% HB3 PRO 86 - HN ASN 57 27.04 +/- 1.87 0.002% * 1.7722% (0.94 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASN 57 27.06 +/- 1.19 0.002% * 1.8661% (0.99 0.02 0.02) = 0.000% HB2 PRO 86 - HN ASN 57 27.38 +/- 1.93 0.002% * 0.5782% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 947 (7.29, 7.30, 114.60 ppm): 1 diagonal assignment: * HN ILE 48 - HN ILE 48 (0.96) kept Peak 948 (0.38, 7.30, 114.60 ppm): 4 chemical-shift based assignments, quality = 0.183, support = 3.65, residual support = 93.7: HG12 ILE 48 - HN ILE 48 3.28 +/- 1.00 52.578% * 50.7413% (0.34 6.81 174.67) = 53.618% kept QD1 ILE 48 - HN ILE 48 3.22 +/- 0.65 46.884% * 49.2242% (0.34 6.60 174.67) = 46.382% QD1 ILE 48 - HZ2 TRP 51 7.59 +/- 0.91 0.312% * 0.0173% (0.04 0.02 0.02) = 0.000% HG12 ILE 48 - HZ2 TRP 51 8.72 +/- 1.11 0.225% * 0.0173% (0.04 0.02 0.02) = 0.000% Reference assignment not found: HG13 ILE 48 - HN ILE 48 Distance limit 5.50 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 = 6.59, residual support = 174.7: * O HB ILE 48 - HN ILE 48 2.20 +/- 0.20 98.390% * 98.8834% (0.49 6.59 174.67) = 100.000% kept HB3 LEU 23 - HZ2 TRP 51 5.85 +/- 0.95 1.569% * 0.0243% (0.04 0.02 39.02) = 0.000% HB ILE 48 - HZ2 TRP 51 8.49 +/- 0.84 0.036% * 0.0347% (0.06 0.02 0.02) = 0.000% HB3 LEU 23 - HN ILE 48 11.55 +/- 0.41 0.005% * 0.2103% (0.34 0.02 0.02) = 0.000% HB2 GLN 16 - HN ILE 48 22.52 +/- 0.66 0.000% * 0.5691% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ILE 48 24.35 +/- 3.71 0.000% * 0.1903% (0.31 0.02 0.02) = 0.000% HB2 GLN 16 - HZ2 TRP 51 25.31 +/- 0.60 0.000% * 0.0659% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 117 - HZ2 TRP 51 25.41 +/- 3.20 0.000% * 0.0220% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 950 (1.46, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.963, support = 6.22, residual support = 174.5: HG13 ILE 48 - HN ILE 48 3.44 +/- 0.42 34.267% * 98.2831% (0.96 6.23 174.67) = 99.913% kept HG2 PRO 59 - HZ2 TRP 51 4.20 +/- 2.49 50.320% * 0.0378% (0.12 0.02 0.96) = 0.056% HB3 LYS+ 44 - HN ILE 48 4.58 +/- 0.68 9.351% * 0.0728% (0.22 0.02 0.02) = 0.020% HG3 LYS+ 60 - HZ2 TRP 51 5.84 +/- 1.39 5.207% * 0.0378% (0.12 0.02 0.02) = 0.006% HG3 LYS+ 60 - HN ILE 48 7.47 +/- 0.65 0.311% * 0.3265% (1.00 0.02 0.02) = 0.003% HG2 PRO 59 - HN ILE 48 8.76 +/- 1.46 0.109% * 0.3265% (1.00 0.02 0.02) = 0.001% * HB3 LEU 67 - HN ILE 48 11.38 +/- 1.12 0.036% * 0.2376% (0.73 0.02 0.02) = 0.000% HG13 ILE 48 - HZ2 TRP 51 8.88 +/- 1.37 0.140% * 0.0365% (0.11 0.02 0.02) = 0.000% QG2 THR 38 - HN ILE 48 10.11 +/- 0.40 0.057% * 0.0505% (0.15 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 51 11.68 +/- 0.86 0.034% * 0.0275% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 44 - HZ2 TRP 51 9.31 +/- 0.90 0.098% * 0.0084% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ILE 48 14.54 +/- 0.84 0.007% * 0.0816% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 55 - HZ2 TRP 51 11.50 +/- 1.08 0.042% * 0.0094% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN ILE 48 20.38 +/- 2.87 0.001% * 0.1010% (0.31 0.02 0.02) = 0.000% QB ALA 70 - HN ILE 48 18.09 +/- 0.87 0.002% * 0.0647% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ILE 48 20.73 +/- 2.86 0.002% * 0.0728% (0.22 0.02 0.02) = 0.000% HG LEU 90 - HN ILE 48 23.64 +/- 1.92 0.000% * 0.1721% (0.53 0.02 0.02) = 0.000% QG2 THR 38 - HZ2 TRP 51 14.37 +/- 0.57 0.008% * 0.0058% (0.02 0.02 0.02) = 0.000% QB ALA 70 - HZ2 TRP 51 16.57 +/- 0.76 0.004% * 0.0075% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 113 - HZ2 TRP 51 19.25 +/- 2.37 0.002% * 0.0117% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 113 - HZ2 TRP 51 19.80 +/- 2.33 0.002% * 0.0084% (0.03 0.02 0.02) = 0.000% HG LEU 90 - HZ2 TRP 51 26.23 +/- 1.80 0.000% * 0.0199% (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 951 (8.23, 7.30, 114.60 ppm): 24 chemical-shift based assignments, quality = 0.945, support = 5.98, residual support = 53.0: * HN SER 49 - HN ILE 48 2.84 +/- 0.09 93.273% * 97.5413% (0.94 5.98 53.02) = 99.987% kept HN GLU- 45 - HN ILE 48 4.62 +/- 0.15 5.173% * 0.1952% (0.57 0.02 16.49) = 0.011% HN GLY 58 - HN ILE 48 7.88 +/- 1.00 0.333% * 0.2880% (0.83 0.02 0.02) = 0.001% HN GLY 58 - HZ2 TRP 51 6.75 +/- 0.70 0.669% * 0.0333% (0.10 0.02 3.50) = 0.000% HN SER 49 - HZ2 TRP 51 7.10 +/- 0.88 0.465% * 0.0377% (0.11 0.02 0.02) = 0.000% HN LEU 67 - HN ILE 48 12.14 +/- 0.90 0.017% * 0.2504% (0.73 0.02 0.02) = 0.000% HN GLU- 45 - HZ2 TRP 51 10.85 +/- 0.41 0.031% * 0.0226% (0.07 0.02 0.02) = 0.000% HN LEU 67 - HZ2 TRP 51 12.18 +/- 0.72 0.017% * 0.0290% (0.08 0.02 0.02) = 0.000% HN VAL 105 - HN ILE 48 17.76 +/- 1.03 0.002% * 0.2761% (0.80 0.02 0.02) = 0.000% HN LYS+ 81 - HN ILE 48 17.47 +/- 0.62 0.002% * 0.2504% (0.73 0.02 0.02) = 0.000% HN VAL 94 - HN ILE 48 18.59 +/- 0.51 0.001% * 0.2880% (0.83 0.02 0.02) = 0.000% HN VAL 105 - HZ2 TRP 51 13.38 +/- 1.03 0.010% * 0.0319% (0.09 0.02 0.02) = 0.000% HN ASP- 115 - HN ILE 48 21.02 +/- 3.40 0.001% * 0.0532% (0.15 0.02 0.02) = 0.000% HN LYS+ 117 - HN ILE 48 22.26 +/- 3.61 0.001% * 0.0682% (0.20 0.02 0.02) = 0.000% HN GLU- 12 - HN ILE 48 25.04 +/- 1.41 0.000% * 0.2091% (0.61 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 21.42 +/- 1.56 0.001% * 0.0682% (0.20 0.02 0.02) = 0.000% HN VAL 94 - HZ2 TRP 51 18.86 +/- 0.61 0.001% * 0.0333% (0.10 0.02 0.02) = 0.000% HN ALA 11 - HN ILE 48 26.01 +/- 0.91 0.000% * 0.2230% (0.65 0.02 0.02) = 0.000% HN THR 106 - HZ2 TRP 51 16.97 +/- 1.31 0.003% * 0.0079% (0.02 0.02 0.02) = 0.000% HN LYS+ 81 - HZ2 TRP 51 21.31 +/- 0.95 0.001% * 0.0290% (0.08 0.02 0.02) = 0.000% HN ASP- 115 - HZ2 TRP 51 21.05 +/- 2.94 0.001% * 0.0062% (0.02 0.02 0.02) = 0.000% HN LYS+ 117 - HZ2 TRP 51 23.23 +/- 3.26 0.000% * 0.0079% (0.02 0.02 0.02) = 0.000% HN GLU- 12 - HZ2 TRP 51 28.24 +/- 1.06 0.000% * 0.0242% (0.07 0.02 0.02) = 0.000% HN ALA 11 - HZ2 TRP 51 28.82 +/- 0.78 0.000% * 0.0258% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.71, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.826, support = 7.1, residual support = 174.6: * QG2 ILE 48 - HN ILE 48 3.50 +/- 0.23 70.753% * 98.1725% (0.83 7.10 174.67) = 99.984% kept QG2 ILE 101 - HZ2 TRP 51 4.19 +/- 0.42 27.229% * 0.0333% (0.10 0.02 5.71) = 0.013% QG1 VAL 40 - HN ILE 48 9.27 +/- 1.07 0.275% * 0.2162% (0.65 0.02 0.02) = 0.001% QG2 ILE 101 - HN ILE 48 9.37 +/- 0.51 0.202% * 0.2875% (0.86 0.02 0.02) = 0.001% QG2 ILE 48 - HZ2 TRP 51 7.65 +/- 0.91 0.769% * 0.0320% (0.10 0.02 0.02) = 0.000% QD1 ILE 68 - HN ILE 48 12.34 +/- 1.20 0.046% * 0.2027% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ILE 48 11.45 +/- 1.29 0.074% * 0.0929% (0.28 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 48 10.81 +/- 0.60 0.087% * 0.0662% (0.20 0.02 0.02) = 0.000% QG2 THR 96 - HN ILE 48 13.78 +/- 0.76 0.020% * 0.2677% (0.80 0.02 0.02) = 0.000% QD1 ILE 68 - HZ2 TRP 51 10.58 +/- 1.01 0.114% * 0.0235% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 48 17.36 +/- 1.05 0.005% * 0.3277% (0.98 0.02 0.02) = 0.000% QG2 THR 96 - HZ2 TRP 51 12.04 +/- 0.93 0.051% * 0.0310% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 66 - HZ2 TRP 51 10.71 +/- 1.71 0.137% * 0.0108% (0.03 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 48 13.01 +/- 0.95 0.030% * 0.0452% (0.14 0.02 0.02) = 0.000% QG1 VAL 40 - HZ2 TRP 51 12.40 +/- 1.12 0.043% * 0.0250% (0.07 0.02 0.02) = 0.000% QG2 ILE 68 - HN ILE 48 13.91 +/- 1.00 0.021% * 0.0516% (0.15 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 48 13.76 +/- 0.45 0.020% * 0.0516% (0.15 0.02 0.02) = 0.000% QG2 ILE 68 - HZ2 TRP 51 11.66 +/- 0.79 0.061% * 0.0060% (0.02 0.02 0.02) = 0.000% HG LEU 74 - HZ2 TRP 51 17.10 +/- 0.89 0.006% * 0.0379% (0.11 0.02 0.02) = 0.000% QD1 ILE 19 - HZ2 TRP 51 13.44 +/- 0.52 0.024% * 0.0077% (0.02 0.02 0.02) = 0.000% QG2 VAL 94 - HZ2 TRP 51 13.76 +/- 0.77 0.022% * 0.0060% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 51 15.38 +/- 0.66 0.011% * 0.0052% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 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 = 7.26, residual support = 174.7: * O HA ILE 48 - HN ILE 48 2.75 +/- 0.04 97.980% * 99.8433% (0.49 7.26 174.67) = 99.998% kept HA VAL 62 - HN ILE 48 6.16 +/- 0.66 1.056% * 0.1119% (0.20 0.02 16.15) = 0.001% HA ILE 48 - HZ2 TRP 51 6.43 +/- 1.12 0.922% * 0.0318% (0.06 0.02 0.02) = 0.000% HA VAL 62 - HZ2 TRP 51 10.73 +/- 1.34 0.042% * 0.0129% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 954 (2.13, 7.30, 114.60 ppm): 28 chemical-shift based assignments, quality = 0.486, support = 5.79, residual support = 21.7: * HB VAL 47 - HN ILE 48 3.48 +/- 0.59 67.412% * 93.8169% (0.49 5.80 21.74) = 99.945% kept HG2 GLU- 45 - HN ILE 48 5.81 +/- 0.46 3.755% * 0.6137% (0.92 0.02 16.49) = 0.036% HA1 GLY 58 - HZ2 TRP 51 4.82 +/- 1.04 20.398% * 0.0188% (0.03 0.02 3.50) = 0.006% HA1 GLY 58 - HN ILE 48 7.06 +/- 1.04 1.337% * 0.1629% (0.24 0.02 0.02) = 0.003% HB VAL 47 - HZ2 TRP 51 5.43 +/- 0.64 5.707% * 0.0374% (0.06 0.02 7.36) = 0.003% HG3 GLU- 64 - HN ILE 48 9.23 +/- 0.85 0.228% * 0.6489% (0.97 0.02 0.02) = 0.002% HB3 LEU 43 - HN ILE 48 8.54 +/- 0.78 0.386% * 0.1848% (0.28 0.02 0.02) = 0.001% HG2 GLU- 64 - HN ILE 48 9.80 +/- 0.76 0.143% * 0.4622% (0.69 0.02 0.02) = 0.001% HG3 GLU- 64 - HZ2 TRP 51 10.80 +/- 1.77 0.256% * 0.0751% (0.11 0.02 0.02) = 0.000% HG2 GLU- 64 - HZ2 TRP 51 10.71 +/- 1.61 0.157% * 0.0535% (0.08 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ILE 48 14.94 +/- 0.71 0.012% * 0.6590% (0.99 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ILE 48 15.05 +/- 1.03 0.013% * 0.5282% (0.79 0.02 0.02) = 0.000% HB2 ASP- 28 - HZ2 TRP 51 12.29 +/- 0.96 0.040% * 0.0763% (0.11 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 48 17.67 +/- 1.14 0.005% * 0.6042% (0.91 0.02 0.02) = 0.000% HG2 GLU- 45 - HZ2 TRP 51 12.54 +/- 0.70 0.035% * 0.0710% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN ILE 48 17.17 +/- 0.82 0.005% * 0.4301% (0.65 0.02 0.02) = 0.000% HB VAL 105 - HN ILE 48 18.99 +/- 1.32 0.003% * 0.5081% (0.76 0.02 0.02) = 0.000% HB VAL 105 - HZ2 TRP 51 14.17 +/- 1.56 0.017% * 0.0588% (0.09 0.02 0.02) = 0.000% HB3 GLU- 75 - HZ2 TRP 51 14.54 +/- 0.97 0.015% * 0.0611% (0.09 0.02 0.02) = 0.000% HB3 PRO 35 - HN ILE 48 18.81 +/- 0.82 0.003% * 0.2925% (0.44 0.02 0.02) = 0.000% HB3 LEU 43 - HZ2 TRP 51 12.77 +/- 1.19 0.036% * 0.0214% (0.03 0.02 0.02) = 0.000% HB VAL 87 - HN ILE 48 21.60 +/- 1.64 0.001% * 0.3236% (0.49 0.02 0.02) = 0.000% HG2 PRO 112 - HZ2 TRP 51 16.58 +/- 1.01 0.007% * 0.0699% (0.11 0.02 0.02) = 0.000% HG2 PRO 104 - HN ILE 48 17.76 +/- 1.35 0.005% * 0.0900% (0.14 0.02 0.02) = 0.000% HG2 PRO 104 - HZ2 TRP 51 13.74 +/- 0.87 0.021% * 0.0104% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 78 - HZ2 TRP 51 19.95 +/- 1.15 0.002% * 0.0498% (0.07 0.02 0.02) = 0.000% HB VAL 87 - HZ2 TRP 51 21.56 +/- 1.65 0.001% * 0.0374% (0.06 0.02 0.02) = 0.000% HB3 PRO 35 - HZ2 TRP 51 23.83 +/- 0.74 0.001% * 0.0338% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.61, residual support = 16.5: HA GLU- 45 - HN ILE 48 3.39 +/- 0.20 99.685% * 86.8863% (0.25 2.61 16.49) = 99.999% kept HB3 SER 77 - HN ILE 48 14.81 +/- 1.48 0.017% * 1.3018% (0.49 0.02 0.02) = 0.000% HB3 SER 27 - HN ILE 48 15.26 +/- 1.53 0.016% * 0.7436% (0.28 0.02 0.02) = 0.000% HA GLU- 45 - HZ2 TRP 51 10.14 +/- 0.61 0.152% * 0.0772% (0.03 0.02 0.02) = 0.000% HB3 SER 27 - HZ2 TRP 51 11.67 +/- 1.45 0.087% * 0.0861% (0.03 0.02 0.02) = 0.000% HA2 GLY 114 - HN ILE 48 20.43 +/- 3.34 0.005% * 1.3018% (0.49 0.02 0.02) = 0.000% HA LYS+ 117 - HN ILE 48 23.13 +/- 4.25 0.002% * 2.6216% (0.98 0.02 0.02) = 0.000% HB2 SER 85 - HN ILE 48 19.87 +/- 1.63 0.003% * 1.4071% (0.53 0.02 0.02) = 0.000% HD3 PRO 86 - HN ILE 48 18.59 +/- 1.69 0.005% * 0.6669% (0.25 0.02 0.02) = 0.000% HD3 PRO 116 - HN ILE 48 22.09 +/- 3.85 0.003% * 0.8255% (0.31 0.02 0.02) = 0.000% HB3 SER 88 - HN ILE 48 22.86 +/- 2.31 0.001% * 1.5142% (0.57 0.02 0.02) = 0.000% HA2 GLY 92 - HN ILE 48 24.01 +/- 0.52 0.001% * 1.3018% (0.49 0.02 0.02) = 0.000% HB3 SER 77 - HZ2 TRP 51 17.49 +/- 1.77 0.006% * 0.1507% (0.06 0.02 0.02) = 0.000% HA2 GLY 114 - HZ2 TRP 51 19.97 +/- 2.98 0.005% * 0.1507% (0.06 0.02 0.02) = 0.000% HB2 SER 85 - HZ2 TRP 51 20.86 +/- 1.60 0.002% * 0.1628% (0.06 0.02 0.02) = 0.000% HA LYS+ 117 - HZ2 TRP 51 24.47 +/- 3.69 0.001% * 0.3034% (0.11 0.02 0.02) = 0.000% HD3 PRO 86 - HZ2 TRP 51 19.12 +/- 2.23 0.004% * 0.0772% (0.03 0.02 0.02) = 0.000% HD3 PRO 116 - HZ2 TRP 51 22.44 +/- 3.41 0.002% * 0.0955% (0.04 0.02 0.02) = 0.000% HB3 SER 88 - HZ2 TRP 51 24.02 +/- 2.18 0.001% * 0.1752% (0.07 0.02 0.02) = 0.000% HA2 GLY 92 - HZ2 TRP 51 25.21 +/- 0.55 0.001% * 0.1507% (0.06 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 48 - HN ILE 48 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 956 (0.87, 7.30, 114.60 ppm): 16 chemical-shift based assignments, quality = 0.197, support = 6.29, residual support = 21.7: QG1 VAL 47 - HN ILE 48 3.95 +/- 0.13 14.812% * 93.6804% (0.20 6.31 21.74) = 99.777% kept QG1 VAL 47 - HZ2 TRP 51 2.80 +/- 0.57 84.424% * 0.0344% (0.02 0.02 7.36) = 0.209% QG2 VAL 40 - HN ILE 48 8.04 +/- 0.60 0.216% * 0.3744% (0.25 0.02 0.02) = 0.006% QG2 ILE 100 - HZ2 TRP 51 7.24 +/- 0.34 0.415% * 0.1451% (0.10 0.02 0.02) = 0.004% QG2 ILE 100 - HN ILE 48 11.43 +/- 0.53 0.028% * 1.2541% (0.83 0.02 0.02) = 0.003% QG1 VAL 80 - HN ILE 48 12.88 +/- 1.13 0.013% * 0.8500% (0.57 0.02 0.02) = 0.001% QD1 LEU 67 - HN ILE 48 11.35 +/- 0.62 0.030% * 0.2317% (0.15 0.02 0.02) = 0.001% QG2 VAL 40 - HZ2 TRP 51 10.84 +/- 0.92 0.031% * 0.0433% (0.03 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 48 20.91 +/- 2.31 0.001% * 1.3465% (0.90 0.02 0.02) = 0.000% QD1 LEU 90 - HN ILE 48 20.20 +/- 1.51 0.001% * 1.2022% (0.80 0.02 0.02) = 0.000% QG2 VAL 87 - HN ILE 48 16.84 +/- 1.09 0.003% * 0.3744% (0.25 0.02 0.02) = 0.000% QD1 LEU 67 - HZ2 TRP 51 11.82 +/- 0.54 0.019% * 0.0268% (0.02 0.02 0.02) = 0.000% QG1 VAL 80 - HZ2 TRP 51 15.96 +/- 1.24 0.003% * 0.0984% (0.07 0.02 0.02) = 0.000% QG2 VAL 125 - HZ2 TRP 51 20.26 +/- 1.54 0.001% * 0.1558% (0.10 0.02 0.02) = 0.000% QG2 VAL 87 - HZ2 TRP 51 16.95 +/- 1.07 0.003% * 0.0433% (0.03 0.02 0.02) = 0.000% QD1 LEU 90 - HZ2 TRP 51 22.35 +/- 1.43 0.001% * 0.1391% (0.09 0.02 0.02) = 0.000% Reference assignment not found: QG2 VAL 47 - HN ILE 48 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 957 (8.11, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 958 (4.36, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 959 (2.42, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 960 (2.89, 7.63, 113.99 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 1.8, residual support = 18.4: O HB3 ASN 57 - HD21 ASN 57 2.83 +/- 0.49 95.461% * 96.9483% (0.75 1.80 18.37) = 99.956% kept * HA1 GLY 58 - HD21 ASN 57 6.60 +/- 1.10 4.518% * 0.8967% (0.63 0.02 16.18) = 0.044% HE3 LYS+ 60 - HD21 ASN 57 12.48 +/- 1.75 0.020% * 0.1994% (0.14 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD21 ASN 57 22.19 +/- 1.58 0.001% * 0.6800% (0.48 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD21 ASN 57 33.91 +/- 2.18 0.000% * 0.9878% (0.69 0.02 0.02) = 0.000% HB2 CYS 121 - HD21 ASN 57 28.46 +/- 2.13 0.000% * 0.2878% (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 961 (6.96, 7.62, 113.99 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.0, residual support = 18.4: * O T HD22 ASN 57 - HD21 ASN 57 1.73 +/- 0.00 100.000% *100.0000% (0.99 1.00 18.37) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 962 (7.62, 7.62, 113.99 ppm): 1 diagonal assignment: * HD21 ASN 57 - HD21 ASN 57 (1.00) kept Peak 964 (2.90, 6.97, 113.99 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 1.8, residual support = 18.4: O HB3 ASN 57 - HD22 ASN 57 3.78 +/- 0.24 94.914% * 96.4927% (0.91 1.80 18.37) = 99.959% kept * HA1 GLY 58 - HD22 ASN 57 7.41 +/- 1.08 5.010% * 0.7370% (0.63 0.02 16.18) = 0.040% HE3 LYS+ 60 - HD22 ASN 57 13.18 +/- 1.69 0.074% * 0.3698% (0.31 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD22 ASN 57 23.03 +/- 1.53 0.002% * 0.8681% (0.74 0.02 0.02) = 0.000% HB2 CYS 121 - HD22 ASN 57 28.98 +/- 2.30 0.001% * 0.4861% (0.41 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD22 ASN 57 34.57 +/- 1.96 0.000% * 1.0463% (0.89 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 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 = 18.4: * O T HD21 ASN 57 - HD22 ASN 57 1.73 +/- 0.00 100.000% * 97.6265% (1.00 1.00 18.37) = 100.000% kept HN ASP- 25 - HD22 ASN 57 16.53 +/- 1.83 0.000% * 1.4210% (0.73 0.02 0.02) = 0.000% HD21 ASN 89 - HD22 ASN 57 34.88 +/- 3.47 0.000% * 0.9525% (0.49 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 966 (6.97, 6.97, 113.99 ppm): 1 diagonal assignment: * HD22 ASN 57 - HD22 ASN 57 (1.00) kept Peak 972 (8.27, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 973 (4.32, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 974 (7.61, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 975 (3.65, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 976 (7.58, 7.59, 112.73 ppm): 1 diagonal assignment: * HD21 ASN 15 - HD21 ASN 15 (0.90) kept Peak 977 (4.78, 7.59, 112.73 ppm): 2 chemical-shift based assignments, quality = 0.976, support = 2.17, residual support = 8.87: * HA ASN 15 - HD21 ASN 15 4.04 +/- 0.30 99.995% * 99.7436% (0.98 2.17 8.87) = 100.000% kept HA LEU 23 - HD21 ASN 15 21.00 +/- 0.98 0.005% * 0.2564% (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 = 8.87: * O HD22 ASN 15 - HD21 ASN 15 1.73 +/- 0.00 100.000% * 96.7460% (0.94 1.00 8.87) = 100.000% kept QD PHE 21 - HD21 ASN 15 14.63 +/- 0.80 0.000% * 1.7981% (0.88 0.02 0.02) = 0.000% HD21 ASN 119 - HD21 ASN 15 34.91 +/- 2.80 0.000% * 1.4559% (0.71 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.75, 7.59, 112.73 ppm): 4 chemical-shift based assignments, quality = 0.845, support = 0.0179, residual support = 0.0179: HE3 LYS+ 20 - HD21 ASN 15 14.23 +/- 0.97 77.679% * 33.8735% (0.94 0.02 0.02) = 89.493% kept HB3 PHE 21 - HD21 ASN 15 17.82 +/- 0.93 20.224% * 11.9727% (0.33 0.02 0.02) = 8.236% HA1 GLY 58 - HD21 ASN 15 26.58 +/- 1.40 1.915% * 32.8648% (0.92 0.02 0.02) = 2.140% HB3 ASP- 115 - HD21 ASN 15 39.49 +/- 2.85 0.182% * 21.2890% (0.59 0.02 0.02) = 0.132% Reference assignment not found: HB3 ASN 15 - HD21 ASN 15 Distance limit 5.50 A violated in 20 structures by 8.73 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 = 8.87: * O T HD21 ASN 15 - HD22 ASN 15 1.73 +/- 0.00 100.000% * 95.6982% (0.88 1.00 8.87) = 100.000% kept HN LYS+ 78 - HD22 ASN 15 27.07 +/- 1.17 0.000% * 1.9483% (0.90 0.02 0.02) = 0.000% HN ASP- 25 - HD22 ASN 15 23.33 +/- 1.33 0.000% * 0.6027% (0.28 0.02 0.02) = 0.000% HN VAL 65 - HD22 ASN 15 28.15 +/- 0.85 0.000% * 0.8754% (0.40 0.02 0.02) = 0.000% T HD22 ASN 119 - HD22 ASN 15 35.48 +/- 2.52 0.000% * 0.8754% (0.40 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 982 (2.79, 6.89, 112.68 ppm): 6 chemical-shift based assignments, quality = 0.42, support = 0.0165, residual support = 0.0165: HE3 LYS+ 32 - HD22 ASN 15 12.06 +/- 1.38 69.971% * 15.6130% (0.51 0.02 0.02) = 82.695% kept HB3 ASN 89 - HD22 ASN 15 14.30 +/- 1.24 28.270% * 6.8765% (0.22 0.02 0.02) = 14.715% HA1 GLY 58 - HD22 ASN 15 26.21 +/- 1.18 0.704% * 24.3470% (0.79 0.02 0.02) = 1.297% HA2 GLY 58 - HD22 ASN 15 26.25 +/- 0.83 0.701% * 16.7265% (0.54 0.02 0.02) = 0.887% HB2 ASN 119 - HD22 ASN 15 36.25 +/- 2.57 0.108% * 26.0870% (0.85 0.02 0.02) = 0.213% HE3 LYS+ 111 - HD22 ASN 15 31.84 +/- 2.44 0.247% * 10.3501% (0.34 0.02 0.02) = 0.193% Reference assignment not found: HB3 ASN 15 - HD22 ASN 15 Distance limit 5.50 A violated in 20 structures by 6.56 A, eliminated. Peak unassigned. Peak 983 (4.77, 6.89, 112.68 ppm): 1 chemical-shift based assignment, quality = 0.805, support = 2.17, residual support = 8.87: * HA ASN 15 - HD22 ASN 15 4.18 +/- 0.54 100.000% *100.0000% (0.81 2.17 8.87) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 986 (8.23, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 987 (4.02, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 988 (2.78, 7.64, 112.96 ppm): 5 chemical-shift based assignments, quality = 0.165, support = 0.0107, residual support = 0.0107: HE3 LYS+ 32 - HD21 ASN 89 19.18 +/- 1.66 68.992% * 11.3935% (0.31 0.02 0.02) = 53.418% kept HB2 ASN 119 - HD21 ASN 89 27.49 +/- 3.53 9.245% * 36.5875% (0.99 0.02 0.02) = 22.985% HA1 GLY 58 - HD21 ASN 89 28.82 +/- 3.21 6.258% * 32.9624% (0.89 0.02 0.02) = 14.019% HA2 GLY 58 - HD21 ASN 89 28.54 +/- 3.22 6.644% * 12.5917% (0.34 0.02 0.02) = 5.685% HE3 LYS+ 111 - HD21 ASN 89 27.98 +/- 4.20 8.861% * 6.4648% (0.18 0.02 0.02) = 3.893% Reference assignment not found: HB3 ASN 89 - HD21 ASN 89 Distance limit 5.50 A violated in 20 structures by 13.68 A, eliminated. Peak unassigned. Peak 989 (6.87, 7.64, 112.96 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD PHE 21 - HD21 ASN 89 15.83 +/- 2.67 33.817% * 26.6395% (0.61 0.02 0.02) = 44.529% HZ PHE 21 - HD21 ASN 89 17.00 +/- 3.00 23.103% * 28.4128% (0.65 0.02 0.02) = 32.446% HD22 ASN 15 - HD21 ASN 89 15.43 +/- 1.31 41.325% * 9.7784% (0.22 0.02 0.02) = 19.974% HD21 ASN 119 - HD21 ASN 89 26.56 +/- 4.52 1.755% * 35.1693% (0.80 0.02 0.02) = 3.051% Peak unassigned. Peak 990 (7.64, 7.64, 112.96 ppm): 1 diagonal assignment: * HD21 ASN 89 - HD21 ASN 89 (1.00) kept Peak 992 (2.79, 7.57, 112.23 ppm): 6 chemical-shift based assignments, quality = 0.922, support = 1.7, residual support = 10.5: O HB2 ASN 119 - HD22 ASN 119 3.58 +/- 0.43 99.848% * 96.5220% (0.92 1.70 10.48) = 99.999% kept HE3 LYS+ 111 - HD22 ASN 119 13.95 +/- 2.96 0.146% * 0.5063% (0.41 0.02 0.02) = 0.001% HA1 GLY 58 - HD22 ASN 119 24.17 +/- 3.73 0.002% * 1.0855% (0.88 0.02 0.02) = 0.000% HA2 GLY 58 - HD22 ASN 119 23.70 +/- 3.83 0.002% * 0.7967% (0.65 0.02 0.02) = 0.000% HB3 ASN 89 - HD22 ASN 119 27.01 +/- 3.42 0.001% * 0.3424% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 32 - HD22 ASN 119 30.44 +/- 3.45 0.000% * 0.7470% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 993 (6.88, 7.57, 112.23 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 2.29, residual support = 10.5: O HD21 ASN 119 - HD22 ASN 119 1.73 +/- 0.00 100.000% * 98.4313% (1.00 2.29 10.48) = 100.000% kept QD PHE 21 - HD22 ASN 119 19.75 +/- 2.27 0.000% * 0.8314% (0.96 0.02 0.02) = 0.000% HZ PHE 21 - HD22 ASN 119 21.99 +/- 2.95 0.000% * 0.2148% (0.25 0.02 0.02) = 0.000% HD22 ASN 15 - HD22 ASN 119 35.48 +/- 2.52 0.000% * 0.5225% (0.61 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 994 (7.57, 7.57, 112.23 ppm): 1 diagonal assignment: HD22 ASN 119 - HD22 ASN 119 (1.00) kept Peak 995 (4.68, 7.57, 112.23 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 0.935, residual support = 4.08: HA LYS+ 120 - HD22 ASN 119 5.11 +/- 0.39 99.028% * 79.4516% (0.25 0.94 4.09) = 99.948% kept HA TYR 83 - HD22 ASN 119 13.05 +/- 2.62 0.692% * 5.2081% (0.76 0.02 0.02) = 0.046% HA THR 61 - HD22 ASN 119 19.98 +/- 4.27 0.133% * 1.6993% (0.25 0.02 0.02) = 0.003% HA VAL 99 - HD22 ASN 119 18.25 +/- 2.10 0.059% * 2.5577% (0.37 0.02 0.02) = 0.002% HA THR 39 - HD22 ASN 119 18.87 +/- 3.19 0.079% * 1.0515% (0.15 0.02 0.02) = 0.001% HA ASN 89 - HD22 ASN 119 25.91 +/- 2.91 0.008% * 6.4465% (0.94 0.02 0.02) = 0.001% HA GLN 16 - HD22 ASN 119 32.54 +/- 2.59 0.002% * 3.5854% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 996 (7.59, 8.15, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.96, support = 3.9, residual support = 13.2: * T HN LYS+ 78 - HN SER 77 2.88 +/- 0.45 98.625% * 98.9012% (0.96 3.90 13.19) = 99.997% kept HN VAL 65 - HN SER 77 7.09 +/- 1.50 0.930% * 0.1791% (0.34 0.02 0.02) = 0.002% HD22 ASN 119 - HN SER 77 9.37 +/- 2.75 0.444% * 0.1791% (0.34 0.02 0.02) = 0.001% HN ASP- 25 - HN SER 77 21.19 +/- 0.99 0.001% * 0.2158% (0.41 0.02 0.02) = 0.000% HD21 ASN 15 - HN SER 77 27.86 +/- 0.89 0.000% * 0.5249% (1.00 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 997 (8.15, 8.15, 110.39 ppm): 1 diagonal assignment: * HN SER 77 - HN SER 77 (0.96) kept Peak 998 (4.49, 8.15, 110.39 ppm): 8 chemical-shift based assignments, quality = 0.941, support = 2.2, residual support = 3.99: * O HA SER 77 - HN SER 77 2.22 +/- 0.14 99.937% * 96.0617% (0.94 2.20 3.99) = 100.000% kept HA CYS 123 - HN SER 77 11.23 +/- 2.02 0.031% * 0.8715% (0.94 0.02 0.02) = 0.000% HB THR 79 - HN SER 77 8.85 +/- 0.25 0.028% * 0.5960% (0.64 0.02 0.02) = 0.000% HA MET 126 - HN SER 77 18.02 +/- 3.71 0.001% * 0.6328% (0.68 0.02 0.02) = 0.000% HA ILE 100 - HN SER 77 14.95 +/- 0.81 0.001% * 0.4484% (0.48 0.02 0.02) = 0.000% HA GLN 102 - HN SER 77 16.54 +/- 1.20 0.001% * 0.4484% (0.48 0.02 0.02) = 0.000% HB THR 46 - HN SER 77 16.61 +/- 1.32 0.001% * 0.1421% (0.15 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 77 22.94 +/- 0.84 0.000% * 0.7991% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 999 (2.83, 8.15, 110.39 ppm): 7 chemical-shift based assignments, quality = 0.797, support = 1.62, residual support = 1.62: HB3 ASN 76 - HN SER 77 3.11 +/- 0.51 99.696% * 95.8734% (0.80 1.62 1.62) = 99.996% kept HB3 ASN 119 - HN SER 77 9.48 +/- 2.07 0.235% * 1.3240% (0.89 0.02 0.02) = 0.003% HE3 LYS+ 111 - HN SER 77 12.04 +/- 1.60 0.058% * 0.4557% (0.31 0.02 0.02) = 0.000% HA1 GLY 58 - HN SER 77 18.39 +/- 0.93 0.004% * 1.1986% (0.81 0.02 0.02) = 0.000% HB3 ASN 89 - HN SER 77 20.83 +/- 2.43 0.002% * 0.6619% (0.45 0.02 0.02) = 0.000% HA2 GLY 58 - HN SER 77 17.76 +/- 1.02 0.004% * 0.2278% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN SER 77 22.49 +/- 1.30 0.001% * 0.2586% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 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 = 3.99: * O HB3 SER 77 - HN SER 77 3.86 +/- 0.28 98.127% * 93.0760% (0.99 1.79 3.99) = 99.989% kept HA LYS+ 117 - HN SER 77 13.04 +/- 3.98 1.044% * 0.3555% (0.34 0.02 0.02) = 0.004% HA2 GLY 114 - HN SER 77 11.74 +/- 2.08 0.288% * 1.0399% (0.99 0.02 0.02) = 0.003% HD2 PRO 116 - HN SER 77 13.60 +/- 3.14 0.408% * 0.5073% (0.48 0.02 0.02) = 0.002% HA GLU- 45 - HN SER 77 14.51 +/- 1.20 0.044% * 0.9621% (0.92 0.02 0.02) = 0.000% HB2 SER 85 - HN SER 77 14.77 +/- 0.96 0.037% * 1.0330% (0.99 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 77 14.77 +/- 1.22 0.038% * 0.4285% (0.41 0.02 0.02) = 0.000% HB3 SER 88 - HN SER 77 19.84 +/- 2.04 0.007% * 1.0216% (0.98 0.02 0.02) = 0.000% HD3 PRO 35 - HN SER 77 20.13 +/- 1.02 0.006% * 0.5901% (0.56 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 77 25.38 +/- 1.26 0.001% * 0.9859% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.783, support = 0.0166, residual support = 0.0166: HA LYS+ 63 - HN SER 77 10.64 +/- 1.40 81.334% * 22.6094% (0.94 0.02 0.02) = 83.171% kept HA ALA 70 - HN SER 77 15.42 +/- 0.71 11.117% * 22.0635% (0.92 0.02 0.02) = 11.094% HA THR 46 - HN SER 77 17.70 +/- 1.01 3.951% * 14.4967% (0.60 0.02 0.02) = 2.590% HB3 SER 49 - HN SER 77 19.18 +/- 1.25 2.540% * 17.7642% (0.74 0.02 0.02) = 2.041% HA THR 24 - HN SER 77 22.11 +/- 1.15 1.057% * 23.0662% (0.96 0.02 0.02) = 1.103% Distance limit 5.50 A violated in 20 structures by 5.14 A, eliminated. Peak unassigned. Peak 1002 (2.38, 8.15, 110.39 ppm): 7 chemical-shift based assignments, quality = 0.941, support = 2.91, residual support = 13.2: * HB2 LYS+ 78 - HN SER 77 4.87 +/- 0.53 89.426% * 96.8540% (0.94 2.92 13.19) = 99.937% kept HG2 PRO 112 - HN SER 77 7.50 +/- 0.76 10.472% * 0.5124% (0.73 0.02 0.02) = 0.062% HB3 GLU- 50 - HN SER 77 19.54 +/- 1.02 0.025% * 0.6884% (0.98 0.02 0.02) = 0.000% HA1 GLY 58 - HN SER 77 18.39 +/- 0.93 0.035% * 0.4844% (0.69 0.02 0.02) = 0.000% HB3 PRO 35 - HN SER 77 20.82 +/- 1.02 0.017% * 0.6092% (0.86 0.02 0.02) = 0.000% HG3 GLU- 50 - HN SER 77 21.04 +/- 1.20 0.016% * 0.3149% (0.45 0.02 0.02) = 0.000% HB3 ASP- 28 - HN SER 77 22.91 +/- 1.09 0.009% * 0.5367% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 1003 (2.17, 8.15, 110.39 ppm): 15 chemical-shift based assignments, quality = 0.481, support = 2.59, residual support = 13.1: * HB3 LYS+ 78 - HN SER 77 5.04 +/- 0.60 57.557% * 87.3073% (0.48 2.61 13.19) = 99.317% kept HB3 GLU- 75 - HN SER 77 5.68 +/- 0.44 29.081% * 0.6406% (0.46 0.02 0.02) = 0.368% HG2 PRO 112 - HN SER 77 7.50 +/- 0.76 6.477% * 1.3215% (0.96 0.02 0.02) = 0.169% HB2 ASP- 82 - HN SER 77 7.99 +/- 1.26 5.225% * 1.0493% (0.76 0.02 0.02) = 0.108% HG2 GLU- 64 - HN SER 77 11.45 +/- 1.50 0.618% * 1.2884% (0.93 0.02 0.02) = 0.016% HG3 GLU- 64 - HN SER 77 11.53 +/- 1.22 0.476% * 1.3307% (0.96 0.02 0.02) = 0.013% HG2 GLN 102 - HN SER 77 13.76 +/- 1.18 0.155% * 1.0994% (0.80 0.02 0.02) = 0.003% HB VAL 47 - HN SER 77 13.43 +/- 1.14 0.175% * 0.8882% (0.64 0.02 0.02) = 0.003% HB VAL 99 - HN SER 77 14.81 +/- 0.99 0.098% * 0.7223% (0.52 0.02 0.02) = 0.001% HG2 PRO 104 - HN SER 77 22.64 +/- 3.26 0.022% * 1.3608% (0.99 0.02 0.02) = 0.001% HG2 MET 126 - HN SER 77 18.80 +/- 3.77 0.065% * 0.1858% (0.13 0.02 0.02) = 0.000% HB3 PRO 104 - HN SER 77 21.77 +/- 2.64 0.014% * 0.7773% (0.56 0.02 0.02) = 0.000% HA1 GLY 58 - HN SER 77 18.39 +/- 0.93 0.025% * 0.3999% (0.29 0.02 0.02) = 0.000% HB3 PRO 35 - HN SER 77 20.82 +/- 1.02 0.012% * 0.7958% (0.58 0.02 0.02) = 0.000% HG2 GLN 16 - HN SER 77 25.91 +/- 0.88 0.003% * 0.8327% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.07 A, kept. Peak 1004 (6.64, 7.37, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 2.0, residual support = 36.9: * O T HE21 GLN 102 - HE22 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.43 2.00 36.85) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1005 (2.23, 7.37, 110.14 ppm): 19 chemical-shift based assignments, quality = 0.76, support = 2.0, residual support = 36.8: O HG3 GLN 102 - HE22 GLN 102 3.90 +/- 0.26 94.724% * 86.8287% (0.76 2.01 36.85) = 99.949% kept HG3 GLU- 109 - HE22 GLN 102 10.35 +/- 3.19 2.983% * 0.9830% (0.86 0.02 0.02) = 0.036% HG3 GLU- 107 - HE22 GLN 102 11.75 +/- 3.16 0.942% * 0.3866% (0.34 0.02 0.02) = 0.004% HG2 GLU- 64 - HE22 GLN 102 10.63 +/- 2.02 0.398% * 0.8788% (0.77 0.02 0.02) = 0.004% HG2 PRO 112 - HE22 GLN 102 11.39 +/- 0.93 0.184% * 1.1304% (0.99 0.02 0.02) = 0.003% HG3 GLU- 64 - HE22 GLN 102 11.46 +/- 1.85 0.227% * 0.5093% (0.45 0.02 0.02) = 0.001% HA1 GLY 58 - HE22 GLN 102 10.89 +/- 1.20 0.240% * 0.4611% (0.40 0.02 0.02) = 0.001% HG3 GLU- 54 - HE22 GLN 102 11.54 +/- 1.53 0.187% * 0.3151% (0.28 0.02 0.02) = 0.001% HG3 MET 97 - HE22 GLN 102 13.36 +/- 1.35 0.066% * 0.5081% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HE22 GLN 102 17.66 +/- 1.29 0.012% * 1.0163% (0.89 0.02 0.02) = 0.000% HB2 GLU- 50 - HE22 GLN 102 17.27 +/- 1.75 0.015% * 0.6416% (0.56 0.02 0.02) = 0.000% HG3 GLU- 56 - HE22 GLN 102 18.66 +/- 1.05 0.008% * 1.0937% (0.96 0.02 0.02) = 0.000% HG2 GLU- 56 - HE22 GLN 102 18.72 +/- 1.32 0.009% * 1.0163% (0.89 0.02 0.02) = 0.000% HG3 GLU- 18 - HE22 GLN 102 24.97 +/- 1.41 0.001% * 0.7331% (0.64 0.02 0.02) = 0.000% HG3 MET 126 - HE22 GLN 102 25.50 +/- 2.84 0.002% * 0.3866% (0.34 0.02 0.02) = 0.000% HB3 ASN 15 - HE22 GLN 102 28.20 +/- 1.38 0.001% * 0.9074% (0.80 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 102 28.75 +/- 1.89 0.001% * 0.9830% (0.86 0.02 0.02) = 0.000% HG3 GLU- 10 - HE22 GLN 102 34.92 +/- 2.62 0.000% * 1.0461% (0.92 0.02 0.02) = 0.000% HG3 GLN 16 - HE22 GLN 102 30.69 +/- 1.74 0.000% * 0.1749% (0.15 0.02 0.02) = 0.000% Reference assignment not found: HG3 GLU- 75 - HE22 GLN 102 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1006 (2.08, 7.37, 110.14 ppm): 15 chemical-shift based assignments, quality = 0.681, support = 3.43, residual support = 33.9: HB ILE 101 - HE22 GLN 102 5.46 +/- 0.19 63.834% * 92.8947% (0.68 3.45 34.08) = 99.603% kept HD3 LYS+ 110 - HE22 GLN 102 9.86 +/- 3.50 14.612% * 0.7781% (0.99 0.02 0.02) = 0.191% HB2 LYS+ 110 - HE22 GLN 102 8.82 +/- 2.40 8.832% * 0.7576% (0.96 0.02 0.02) = 0.112% HB VAL 65 - HE22 GLN 102 11.89 +/- 2.64 4.554% * 0.4761% (0.60 0.02 0.02) = 0.036% * HB3 GLU- 75 - HE22 GLN 102 10.41 +/- 1.14 1.695% * 0.7708% (0.98 0.02 0.02) = 0.022% HG3 GLU- 64 - HE22 GLN 102 11.46 +/- 1.85 1.179% * 0.4971% (0.63 0.02 0.02) = 0.010% HG2 PRO 112 - HE22 GLN 102 11.39 +/- 0.93 0.925% * 0.6194% (0.79 0.02 0.02) = 0.010% HG2 GLU- 64 - HE22 GLN 102 10.63 +/- 2.02 2.523% * 0.2087% (0.26 0.02 0.02) = 0.009% HA1 GLY 58 - HE22 GLN 102 10.89 +/- 1.20 1.492% * 0.1435% (0.18 0.02 0.02) = 0.004% HB3 LYS+ 120 - HE22 GLN 102 16.82 +/- 1.75 0.099% * 0.6809% (0.86 0.02 0.02) = 0.001% HB VAL 62 - HE22 GLN 102 16.28 +/- 2.01 0.114% * 0.4444% (0.56 0.02 0.02) = 0.001% HB2 MET 118 - HE22 GLN 102 20.77 +/- 3.15 0.039% * 0.6286% (0.80 0.02 0.02) = 0.000% HB VAL 125 - HE22 GLN 102 20.94 +/- 2.33 0.024% * 0.7247% (0.92 0.02 0.02) = 0.000% HB3 LEU 43 - HE22 GLN 102 17.67 +/- 2.35 0.074% * 0.1748% (0.22 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 102 28.75 +/- 1.89 0.003% * 0.2006% (0.25 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1007 (7.36, 7.37, 110.39 ppm): 1 diagonal assignment: * HE22 GLN 102 - HE22 GLN 102 (0.45) kept Peak 1008 (1.71, 7.37, 110.14 ppm): 3 chemical-shift based assignments, quality = 0.16, support = 0.0162, residual support = 0.0162: HB ILE 48 - HE22 GLN 102 14.63 +/- 2.09 83.427% * 14.6242% (0.20 0.02 0.02) = 81.140% kept HG13 ILE 19 - HE22 GLN 102 19.56 +/- 1.51 15.411% * 12.9417% (0.17 0.02 0.02) = 13.264% HB2 GLN 16 - HE22 GLN 102 30.20 +/- 1.50 1.162% * 72.4341% (0.98 0.02 0.02) = 5.596% Distance limit 5.50 A violated in 20 structures by 9.13 A, eliminated. Peak unassigned. Peak 1009 (8.32, 8.32, 110.11 ppm): 1 diagonal assignment: HN GLY 114 - HN GLY 114 (0.96) kept Peak 1010 (4.25, 8.32, 110.11 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ASN 119 - HN GLY 114 8.50 +/- 2.45 25.323% * 7.2502% (1.00 0.02 0.02) = 38.373% HA ASN 76 - HN GLY 114 9.58 +/- 1.72 10.429% * 7.2663% (1.00 0.02 0.02) = 15.838% HA GLU- 64 - HN GLY 114 10.61 +/- 2.25 9.729% * 5.8184% (0.80 0.02 0.02) = 11.832% HA VAL 122 - HN GLY 114 8.81 +/- 2.61 27.196% * 1.6177% (0.22 0.02 0.02) = 9.196% HA GLU- 75 - HN GLY 114 9.67 +/- 1.33 6.834% * 6.0693% (0.83 0.02 0.02) = 8.669% HA LYS+ 108 - HN GLY 114 11.36 +/- 2.66 8.546% * 4.4072% (0.61 0.02 0.02) = 7.872% HA GLU- 107 - HN GLY 114 13.65 +/- 3.22 2.759% * 7.2502% (1.00 0.02 0.02) = 4.181% HA GLU- 109 - HN GLY 114 10.93 +/- 2.30 6.502% * 1.4380% (0.20 0.02 0.02) = 1.954% HA VAL 65 - HN GLY 114 12.69 +/- 2.00 1.874% * 3.5369% (0.49 0.02 0.02) = 1.386% HA PRO 59 - HN GLY 114 17.87 +/- 2.64 0.272% * 6.3030% (0.87 0.02 0.02) = 0.358% HD3 PRO 59 - HN GLY 114 18.42 +/- 2.29 0.181% * 2.9873% (0.41 0.02 0.02) = 0.113% HA ARG+ 84 - HN GLY 114 20.28 +/- 1.99 0.067% * 2.9873% (0.41 0.02 0.02) = 0.042% HA SER 49 - HN GLY 114 22.24 +/- 2.63 0.059% * 2.4786% (0.34 0.02 0.02) = 0.031% HA ALA 42 - HN GLY 114 22.35 +/- 2.33 0.047% * 2.9873% (0.41 0.02 0.02) = 0.029% HA SER 85 - HN GLY 114 21.87 +/- 1.73 0.046% * 2.9873% (0.41 0.02 0.02) = 0.029% HA GLU- 54 - HN GLY 114 24.54 +/- 2.69 0.028% * 4.4072% (0.61 0.02 0.02) = 0.026% HA GLU- 56 - HN GLY 114 26.69 +/- 2.46 0.017% * 7.2020% (0.99 0.02 0.02) = 0.025% HB3 SER 49 - HN GLY 114 23.04 +/- 2.74 0.050% * 2.1671% (0.30 0.02 0.02) = 0.022% HA PRO 52 - HN GLY 114 26.51 +/- 2.67 0.017% * 2.9873% (0.41 0.02 0.02) = 0.011% HA VAL 94 - HN GLY 114 29.27 +/- 1.64 0.008% * 2.7271% (0.37 0.02 0.02) = 0.005% HA GLU- 18 - HN GLY 114 29.07 +/- 1.78 0.008% * 2.2427% (0.31 0.02 0.02) = 0.004% HA ALA 11 - HN GLY 114 38.89 +/- 2.14 0.001% * 7.2020% (0.99 0.02 0.02) = 0.002% HA GLU- 10 - HN GLY 114 38.70 +/- 2.17 0.001% * 4.4072% (0.61 0.02 0.02) = 0.001% HA LEU 90 - HN GLY 114 32.01 +/- 1.76 0.005% * 1.2726% (0.17 0.02 0.02) = 0.001% Peak unassigned. Peak 1011 (4.78, 8.32, 110.11 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 0.0163, residual support = 0.0163: HA LEU 23 - HN GLY 114 21.84 +/- 1.93 93.475% * 23.5852% (0.31 0.02 0.02) = 81.556% kept HA ASN 15 - HN GLY 114 34.24 +/- 1.75 6.525% * 76.4148% (1.00 0.02 0.02) = 18.444% Distance limit 5.50 A violated in 20 structures by 16.34 A, eliminated. Peak unassigned. Peak 1012 (3.89, 8.32, 110.11 ppm): 9 chemical-shift based assignments, quality = 0.154, support = 0.999, residual support = 0.983: O HA2 GLY 114 - HN GLY 114 2.64 +/- 0.26 99.247% * 66.6526% (0.15 1.00 0.98) = 99.927% kept HD2 PRO 116 - HN GLY 114 6.62 +/- 0.75 0.653% * 6.9181% (0.80 0.02 0.02) = 0.068% HB2 SER 77 - HN GLY 114 10.54 +/- 1.79 0.062% * 4.5455% (0.53 0.02 0.02) = 0.004% HB3 SER 77 - HN GLY 114 11.51 +/- 2.05 0.037% * 1.3331% (0.15 0.02 0.02) = 0.001% HD2 PRO 86 - HN GLY 114 23.58 +/- 1.88 0.000% * 7.4943% (0.87 0.02 0.02) = 0.000% HA GLU- 45 - HN GLY 114 20.93 +/- 2.31 0.001% * 2.9470% (0.34 0.02 0.02) = 0.000% HD3 PRO 35 - HN GLY 114 30.19 +/- 2.08 0.000% * 6.2737% (0.73 0.02 0.02) = 0.000% HB2 SER 85 - HN GLY 114 23.82 +/- 1.86 0.000% * 1.1692% (0.14 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 114 29.84 +/- 2.09 0.000% * 2.6666% (0.31 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 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 25.63 +/- 1.69 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 20.13 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): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLU- 12 - HN GLY 92 8.00 +/- 0.93 22.548% * 15.6114% (0.99 0.02 0.02) = 37.956% HA GLU- 10 - HN GLY 92 6.67 +/- 1.44 52.685% * 5.8722% (0.37 0.02 0.02) = 33.359% HA GLU- 18 - HN GLY 92 7.65 +/- 0.15 24.565% * 10.7474% (0.68 0.02 0.02) = 28.467% HA ASP- 82 - HN GLY 92 20.49 +/- 1.66 0.086% * 11.9572% (0.76 0.02 0.02) = 0.111% HA ALA 42 - HN GLY 92 20.57 +/- 0.44 0.065% * 8.8581% (0.56 0.02 0.02) = 0.062% HA SER 49 - HN GLY 92 26.09 +/- 0.41 0.016% * 10.1216% (0.64 0.02 0.02) = 0.017% HB3 SER 49 - HN GLY 92 26.95 +/- 0.37 0.013% * 9.2790% (0.59 0.02 0.02) = 0.013% HA GLU- 54 - HN GLY 92 28.66 +/- 0.85 0.009% * 5.8722% (0.37 0.02 0.02) = 0.006% HA GLU- 109 - HN GLY 92 34.56 +/- 2.70 0.003% * 13.0687% (0.83 0.02 0.02) = 0.005% HA PRO 59 - HN GLY 92 30.15 +/- 0.77 0.007% * 2.7401% (0.17 0.02 0.02) = 0.002% HA LYS+ 108 - HN GLY 92 35.28 +/- 2.62 0.003% * 5.8722% (0.37 0.02 0.02) = 0.002% 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 2.89 +/- 0.02 99.990% * 94.0406% (0.48 2.21 8.85) = 100.000% kept HD3 PRO 86 - HN GLY 92 14.03 +/- 1.44 0.010% * 1.3340% (0.76 0.02 0.02) = 0.000% HB3 SER 41 - HN GLY 92 22.48 +/- 0.56 0.000% * 1.7417% (0.99 0.02 0.02) = 0.000% HD3 PRO 112 - HN GLY 92 28.56 +/- 1.17 0.000% * 1.6846% (0.96 0.02 0.02) = 0.000% HD3 PRO 116 - HN GLY 92 36.96 +/- 2.94 0.000% * 1.1991% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 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 2.28 +/- 0.02 100.000% * 97.7676% (0.34 2.21 8.85) = 100.000% kept HA LEU 74 - HN GLY 92 25.00 +/- 1.09 0.000% * 0.9719% (0.37 0.02 0.02) = 0.000% HA1 GLY 114 - HN GLY 92 34.57 +/- 2.23 0.000% * 1.2605% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.74, residual support = 15.9: * T HN ALA 93 - HN GLY 92 2.73 +/- 0.08 99.978% * 98.3361% (0.99 2.74 15.89) = 100.000% kept HN VAL 87 - HN GLY 92 11.59 +/- 1.11 0.021% * 0.4949% (0.68 0.02 0.02) = 0.000% HN THR 46 - HN GLY 92 19.66 +/- 0.45 0.001% * 0.4660% (0.64 0.02 0.02) = 0.000% HN LYS+ 55 - HN GLY 92 27.80 +/- 0.94 0.000% * 0.5769% (0.80 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLY 92 28.59 +/- 0.97 0.000% * 0.1262% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1021 (1.36, 8.47, 109.53 ppm): 8 chemical-shift based assignments, quality = 0.983, support = 0.744, residual support = 0.743: HB3 LEU 17 - HN GLY 92 4.92 +/- 0.15 86.203% * 88.2583% (0.99 0.75 0.75) = 99.627% kept QB ALA 11 - HN GLY 92 7.34 +/- 1.25 13.030% * 2.0685% (0.86 0.02 0.02) = 0.353% HB3 LYS+ 20 - HN GLY 92 11.24 +/- 0.18 0.625% * 2.1386% (0.89 0.02 0.02) = 0.018% HG3 ARG+ 22 - HN GLY 92 18.46 +/- 1.19 0.035% * 2.3793% (0.99 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN GLY 92 19.20 +/- 1.92 0.033% * 2.3793% (0.99 0.02 0.02) = 0.001% QG2 THR 39 - HN GLY 92 16.77 +/- 0.37 0.057% * 0.8950% (0.37 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN GLY 92 23.49 +/- 1.49 0.008% * 1.3501% (0.56 0.02 0.02) = 0.000% HG13 ILE 68 - HN GLY 92 23.19 +/- 0.83 0.008% * 0.5309% (0.22 0.02 0.02) = 0.000% Reference assignment not found: QB ALA 91 - HN GLY 92 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 1022 (8.29, 8.47, 109.53 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 1.42, residual support = 1.42: * HN ALA 91 - HN GLY 92 1.80 +/- 0.07 99.083% * 96.7413% (0.92 1.42 1.42) = 99.998% kept HN GLN 16 - HN GLY 92 4.15 +/- 0.54 0.900% * 0.2276% (0.15 0.02 0.02) = 0.002% HN ASN 89 - HN GLY 92 7.80 +/- 0.55 0.017% * 0.8352% (0.56 0.02 0.02) = 0.000% HN ASP- 28 - HN GLY 92 19.42 +/- 0.66 0.000% * 1.3618% (0.92 0.02 0.02) = 0.000% HN VAL 99 - HN GLY 92 19.80 +/- 0.26 0.000% * 0.6065% (0.41 0.02 0.02) = 0.000% HN ASN 76 - HN GLY 92 24.74 +/- 0.77 0.000% * 0.2276% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.986, support = 0.02, residual support = 0.02: HA ASN 15 - HN GLY 92 6.08 +/- 0.26 99.946% * 79.8991% (0.99 0.02 0.02) = 99.987% kept HA LEU 23 - HN GLY 92 21.44 +/- 0.29 0.054% * 20.1009% (0.25 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 20 structures by 0.58 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 2.64 +/- 0.18 96.080% * 98.0903% (0.80 2.74 14.91) = 99.990% kept HA SER 27 - HN GLY 26 4.81 +/- 0.59 3.903% * 0.2489% (0.28 0.02 6.59) = 0.010% HA TRP 51 - HN GLY 26 11.77 +/- 0.74 0.014% * 0.4014% (0.45 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLY 26 16.99 +/- 0.91 0.002% * 0.3681% (0.41 0.02 0.02) = 0.000% HB THR 61 - HN GLY 26 19.98 +/- 0.88 0.001% * 0.6150% (0.68 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 26 27.23 +/- 1.36 0.000% * 0.2763% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 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 2.87 +/- 0.07 99.987% * 99.0226% (0.76 2.74 14.91) = 100.000% kept HA LYS+ 44 - HN GLY 26 15.54 +/- 0.51 0.004% * 0.8493% (0.89 0.02 0.02) = 0.000% HA1 GLY 30 - HN GLY 26 13.65 +/- 0.67 0.009% * 0.1282% (0.13 0.02 0.02) = 0.000% Distance limit 5.29 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 2.66 +/- 0.14 99.997% * 99.2120% (0.92 4.53 12.18) = 100.000% kept HD21 ASN 57 - HN GLY 26 16.22 +/- 1.38 0.002% * 0.2498% (0.52 0.02 0.02) = 0.000% HD21 ASN 15 - HN GLY 26 22.14 +/- 1.09 0.000% * 0.3071% (0.64 0.02 0.02) = 0.000% T HN LYS+ 78 - HN GLY 26 23.98 +/- 1.18 0.000% * 0.2311% (0.48 0.02 0.02) = 0.000% Distance limit 5.49 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 = 6.59: * HN SER 27 - HN GLY 26 4.09 +/- 0.59 99.980% * 94.9053% (0.28 2.61 6.59) = 100.000% kept HN LEU 43 - HN GLY 26 19.90 +/- 0.53 0.009% * 2.4713% (0.94 0.02 0.02) = 0.000% HN LYS+ 111 - HN GLY 26 19.93 +/- 1.52 0.011% * 0.7264% (0.28 0.02 0.02) = 0.000% HN MET 126 - HN GLY 26 32.53 +/- 1.78 0.001% * 1.8970% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1032 (4.58, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.446, support = 3.13, residual support = 12.2: * O HA ASP- 25 - HN GLY 26 3.10 +/- 0.10 99.951% * 97.0781% (0.45 3.13 12.18) = 100.000% kept HA LYS+ 55 - HN GLY 26 11.79 +/- 1.22 0.047% * 0.4276% (0.31 0.02 0.02) = 0.000% HA LYS+ 72 - HN GLY 26 19.95 +/- 0.92 0.001% * 1.3371% (0.96 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLY 26 26.44 +/- 1.03 0.000% * 1.1572% (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 = 3.95: QG2 THR 24 - HN GLY 26 4.50 +/- 0.39 97.816% * 89.3050% (0.56 2.21 3.95) = 99.972% kept HG12 ILE 29 - HN GLY 26 10.57 +/- 1.06 1.103% * 1.2362% (0.86 0.02 0.02) = 0.016% HG13 ILE 29 - HN GLY 26 10.45 +/- 0.91 0.906% * 0.9790% (0.68 0.02 0.02) = 0.010% HD3 LYS+ 60 - HN GLY 26 15.12 +/- 1.36 0.086% * 1.4220% (0.99 0.02 0.02) = 0.001% HB ILE 19 - HN GLY 26 16.93 +/- 0.31 0.039% * 1.3754% (0.96 0.02 0.02) = 0.001% QB ALA 42 - HN GLY 26 18.77 +/- 0.50 0.021% * 1.2362% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN GLY 26 18.96 +/- 0.51 0.020% * 0.4861% (0.34 0.02 0.02) = 0.000% HG LEU 17 - HN GLY 26 23.27 +/- 0.46 0.006% * 1.3969% (0.98 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLY 26 26.14 +/- 0.87 0.003% * 1.1412% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN GLY 26 30.57 +/- 0.98 0.001% * 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 = 1.74, residual support = 3.95: HA THR 24 - HN GLY 26 3.49 +/- 0.27 99.968% * 94.6494% (0.56 1.74 3.95) = 100.000% kept HB2 SER 49 - HN GLY 26 16.17 +/- 0.69 0.012% * 1.3221% (0.68 0.02 0.02) = 0.000% HB3 SER 49 - HN GLY 26 16.79 +/- 0.62 0.009% * 1.0897% (0.56 0.02 0.02) = 0.000% HA ALA 70 - HN GLY 26 17.49 +/- 1.12 0.008% * 0.4285% (0.22 0.02 0.02) = 0.000% HB THR 38 - HN GLY 26 23.51 +/- 0.72 0.001% * 0.8629% (0.45 0.02 0.02) = 0.000% HA LYS+ 63 - HN GLY 26 23.33 +/- 1.26 0.001% * 0.4799% (0.25 0.02 0.02) = 0.000% HA VAL 125 - HN GLY 26 30.72 +/- 1.60 0.000% * 1.1674% (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 = 4.01, residual support = 18.8: * T HN LYS+ 60 - HN THR 61 4.22 +/- 0.34 99.689% * 98.8321% (0.83 4.01 18.83) = 99.998% kept HN ASN 57 - HN THR 61 11.40 +/- 0.69 0.302% * 0.5898% (1.00 0.02 0.02) = 0.002% HN LYS+ 32 - HN THR 61 19.90 +/- 0.73 0.010% * 0.5781% (0.98 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1037 (1.84, 7.43, 108.50 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 4.57, residual support = 18.8: HB3 LYS+ 60 - HN THR 61 2.35 +/- 0.76 97.288% * 96.9239% (0.73 4.57 18.83) = 99.985% kept HB2 PRO 59 - HN THR 61 7.84 +/- 0.80 2.356% * 0.5387% (0.92 0.02 0.02) = 0.013% HB2 LYS+ 66 - HN THR 61 9.01 +/- 1.14 0.324% * 0.5720% (0.98 0.02 0.02) = 0.002% HB2 PRO 104 - HN THR 61 14.10 +/- 2.20 0.006% * 0.3775% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN THR 61 17.85 +/- 3.38 0.006% * 0.2616% (0.45 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 61 14.88 +/- 1.22 0.012% * 0.0916% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN THR 61 20.01 +/- 4.73 0.003% * 0.2840% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN THR 61 20.35 +/- 0.93 0.002% * 0.4008% (0.69 0.02 0.02) = 0.000% HB2 GLU- 109 - HN THR 61 17.46 +/- 2.13 0.002% * 0.1299% (0.22 0.02 0.02) = 0.000% HB VAL 94 - HN THR 61 22.79 +/- 0.84 0.001% * 0.2399% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN THR 61 22.49 +/- 1.50 0.001% * 0.1801% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.05, residual support = 26.6: * QG2 THR 61 - HN THR 61 2.18 +/- 0.22 99.991% * 98.6518% (0.61 4.05 26.56) = 100.000% kept HD3 LYS+ 111 - HN THR 61 11.71 +/- 1.25 0.007% * 0.1790% (0.22 0.02 0.02) = 0.000% QG2 THR 79 - HN THR 61 15.73 +/- 1.22 0.001% * 0.7969% (0.99 0.02 0.02) = 0.000% QG2 THR 95 - HN THR 61 16.58 +/- 0.91 0.001% * 0.2482% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 61 20.80 +/- 1.26 0.000% * 0.1241% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1039 (2.02, 7.43, 108.50 ppm): 16 chemical-shift based assignments, quality = 0.161, support = 2.2, residual support = 9.25: HG3 GLU- 64 - HN THR 61 2.52 +/- 0.59 99.886% * 61.2213% (0.16 2.20 9.25) = 99.995% kept HB3 GLU- 45 - HN THR 61 11.08 +/- 0.42 0.037% * 2.8959% (0.83 0.02 0.02) = 0.002% HB3 GLU- 54 - HN THR 61 12.06 +/- 1.50 0.020% * 3.0074% (0.87 0.02 0.02) = 0.001% HG2 PRO 116 - HN THR 61 16.07 +/- 4.68 0.013% * 3.3984% (0.98 0.02 0.02) = 0.001% HG3 PRO 112 - HN THR 61 13.81 +/- 1.41 0.012% * 2.7762% (0.80 0.02 0.02) = 0.001% HB3 GLU- 75 - HN THR 61 12.39 +/- 0.96 0.018% * 1.4474% (0.42 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 61 14.88 +/- 1.22 0.006% * 2.0711% (0.60 0.02 0.02) = 0.000% HB3 GLU- 107 - HN THR 61 17.30 +/- 1.95 0.003% * 3.4363% (0.99 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 61 19.63 +/- 3.64 0.001% * 2.5176% (0.73 0.02 0.02) = 0.000% HB3 PRO 31 - HN THR 61 20.12 +/- 0.80 0.001% * 3.3984% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN THR 61 17.42 +/- 1.99 0.002% * 1.8241% (0.53 0.02 0.02) = 0.000% HG2 PRO 86 - HN THR 61 22.39 +/- 2.23 0.001% * 2.2428% (0.65 0.02 0.02) = 0.000% HB2 GLU- 18 - HN THR 61 22.67 +/- 0.87 0.000% * 2.8959% (0.83 0.02 0.02) = 0.000% HG3 PRO 86 - HN THR 61 22.78 +/- 2.54 0.001% * 1.0701% (0.31 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN THR 61 28.33 +/- 0.93 0.000% * 2.5176% (0.73 0.02 0.02) = 0.000% HB3 GLU- 10 - HN THR 61 34.13 +/- 1.95 0.000% * 3.2796% (0.94 0.02 0.02) = 0.000% 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 = 0.436, support = 0.0179, residual support = 0.0179: HA ILE 29 - HN THR 61 17.80 +/- 0.92 92.465% * 41.4730% (0.49 0.02 0.02) = 89.687% kept HA ALA 93 - HN THR 61 27.08 +/- 0.91 7.535% * 58.5270% (0.69 0.02 0.02) = 10.313% Reference assignment not found: HB THR 61 - HN THR 61 Distance limit 5.50 A violated in 20 structures by 12.30 A, eliminated. Peak unassigned. Peak 1041 (4.68, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 3.37, residual support = 26.6: * O HA THR 61 - HN THR 61 2.94 +/- 0.00 99.970% * 93.3106% (0.25 3.37 26.56) = 100.000% kept HA VAL 99 - HN THR 61 12.33 +/- 0.89 0.022% * 0.8326% (0.37 0.02 0.02) = 0.000% HA TYR 83 - HN THR 61 18.95 +/- 1.01 0.001% * 1.6954% (0.76 0.02 0.02) = 0.000% HA THR 39 - HN THR 61 15.86 +/- 0.86 0.004% * 0.3423% (0.15 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 61 17.96 +/- 2.02 0.003% * 0.5532% (0.25 0.02 0.02) = 0.000% HA ASN 89 - HN THR 61 26.28 +/- 2.34 0.000% * 2.0986% (0.94 0.02 0.02) = 0.000% HA GLN 16 - HN THR 61 29.29 +/- 0.82 0.000% * 1.1672% (0.53 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): 12 chemical-shift based assignments, quality = 0.259, support = 2.15, residual support = 9.24: HG2 GLU- 64 - HN THR 61 3.20 +/- 0.86 97.475% * 80.5738% (0.26 2.15 9.25) = 99.944% kept HB2 LYS+ 44 - HN THR 61 8.76 +/- 0.69 0.826% * 2.3160% (0.80 0.02 0.02) = 0.024% HA1 GLY 58 - HN THR 61 8.02 +/- 0.43 1.148% * 1.5078% (0.52 0.02 0.02) = 0.022% HB3 PRO 116 - HN THR 61 15.38 +/- 4.55 0.133% * 2.6699% (0.92 0.02 0.02) = 0.005% HG3 GLU- 75 - HN THR 61 10.89 +/- 1.60 0.332% * 0.7212% (0.25 0.02 0.02) = 0.003% HG2 PRO 112 - HN THR 61 14.88 +/- 1.22 0.034% * 2.6991% (0.93 0.02 0.02) = 0.001% HB3 PRO 112 - HN THR 61 16.26 +/- 1.30 0.024% * 1.1552% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN THR 61 18.71 +/- 4.32 0.016% * 0.7212% (0.25 0.02 0.02) = 0.000% HB3 PRO 35 - HN THR 61 24.17 +/- 0.91 0.002% * 2.8809% (0.99 0.02 0.02) = 0.000% HB2 PRO 86 - HN THR 61 24.21 +/- 1.92 0.002% * 2.8859% (1.00 0.02 0.02) = 0.000% HB VAL 80 - HN THR 61 18.54 +/- 1.38 0.007% * 0.5724% (0.20 0.02 0.02) = 0.000% HB3 PRO 86 - HN THR 61 23.34 +/- 1.95 0.002% * 1.2967% (0.45 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): 11 chemical-shift based assignments, quality = 0.997, support = 3.73, residual support = 18.8: HG3 LYS+ 60 - HN THR 61 4.57 +/- 0.39 68.489% * 97.5904% (1.00 3.74 18.83) = 99.788% kept HG13 ILE 48 - HN THR 61 5.76 +/- 0.96 25.807% * 0.4938% (0.94 0.02 10.16) = 0.190% HG2 PRO 59 - HN THR 61 8.27 +/- 0.44 1.905% * 0.5220% (1.00 0.02 0.02) = 0.015% HB3 LYS+ 44 - HN THR 61 7.96 +/- 1.20 3.317% * 0.1033% (0.20 0.02 0.02) = 0.005% HB3 LEU 67 - HN THR 61 13.03 +/- 1.04 0.144% * 0.3586% (0.69 0.02 0.02) = 0.001% HG3 LYS+ 113 - HN THR 61 15.19 +/- 3.07 0.118% * 0.1781% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN THR 61 15.10 +/- 2.97 0.113% * 0.1302% (0.25 0.02 0.02) = 0.000% QG2 THR 38 - HN THR 61 14.31 +/- 0.70 0.071% * 0.0914% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN THR 61 17.24 +/- 0.90 0.023% * 0.1451% (0.28 0.02 0.02) = 0.000% QB ALA 70 - HN THR 61 19.34 +/- 0.70 0.012% * 0.0914% (0.17 0.02 0.02) = 0.000% HG LEU 90 - HN THR 61 29.20 +/- 2.19 0.001% * 0.2956% (0.57 0.02 0.02) = 0.000% Reference assignment not found: HB3 LYS+ 60 - HN THR 61 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 = 2.45, residual support = 10.1: * QD1 ILE 48 - HN THR 61 4.11 +/- 0.43 74.183% * 99.1939% (0.25 2.46 10.16) = 99.718% kept HG12 ILE 48 - HN THR 61 5.68 +/- 1.33 25.817% * 0.8061% (0.25 0.02 10.16) = 0.282% 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): 5 chemical-shift based assignments, quality = 0.308, support = 4.04, residual support = 35.1: O HA LYS+ 78 - HN THR 79 3.00 +/- 0.19 99.994% * 95.8517% (0.31 4.04 35.11) = 100.000% kept HA LEU 17 - HN THR 79 18.23 +/- 1.29 0.002% * 1.5383% (1.00 0.02 0.02) = 0.000% HB THR 46 - HN THR 79 17.60 +/- 1.23 0.003% * 0.2082% (0.14 0.02 0.02) = 0.000% HA ALA 103 - HN THR 79 24.80 +/- 1.76 0.000% * 1.1170% (0.73 0.02 0.02) = 0.000% HA LYS+ 55 - HN THR 79 28.81 +/- 0.90 0.000% * 1.2849% (0.83 0.02 0.02) = 0.000% Reference assignment not found: HA THR 79 - HN THR 79 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.14, 9.03, 108.30 ppm): 13 chemical-shift based assignments, quality = 0.896, support = 4.47, residual support = 35.1: * HB3 LYS+ 78 - HN THR 79 2.84 +/- 0.70 99.913% * 96.3627% (0.90 4.47 35.11) = 100.000% kept HB3 GLU- 75 - HN THR 79 12.22 +/- 0.54 0.033% * 0.3491% (0.73 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 79 13.72 +/- 0.72 0.016% * 0.4434% (0.92 0.02 0.02) = 0.000% HG2 GLU- 45 - HN THR 79 15.25 +/- 1.11 0.009% * 0.3302% (0.69 0.02 0.02) = 0.000% HG3 GLU- 64 - HN THR 79 16.13 +/- 1.42 0.006% * 0.4774% (0.99 0.02 0.02) = 0.000% HB VAL 47 - HN THR 79 16.06 +/- 0.99 0.006% * 0.3674% (0.76 0.02 0.02) = 0.000% HG2 GLU- 64 - HN THR 79 16.41 +/- 1.62 0.005% * 0.3645% (0.76 0.02 0.02) = 0.000% HB3 PRO 35 - HN THR 79 16.01 +/- 0.96 0.006% * 0.2257% (0.47 0.02 0.02) = 0.000% HB VAL 87 - HN THR 79 17.69 +/- 0.98 0.004% * 0.1199% (0.25 0.02 0.02) = 0.000% HB2 ASP- 28 - HN THR 79 24.49 +/- 1.14 0.000% * 0.4548% (0.94 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 79 22.30 +/- 0.85 0.001% * 0.1224% (0.25 0.02 0.02) = 0.000% HB VAL 105 - HN THR 79 27.86 +/- 1.90 0.000% * 0.2340% (0.49 0.02 0.02) = 0.000% HG2 PRO 104 - HN THR 79 28.48 +/- 2.99 0.000% * 0.1484% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1053 (2.36, 9.03, 108.30 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 4.79, residual support = 35.1: * HB2 LYS+ 78 - HN THR 79 2.85 +/- 0.75 99.970% * 93.8837% (0.25 4.79 35.11) = 100.000% kept HG2 PRO 112 - HN THR 79 13.72 +/- 0.72 0.018% * 1.2367% (0.79 0.02 0.02) = 0.000% HB3 PRO 35 - HN THR 79 16.01 +/- 0.96 0.008% * 1.4604% (0.93 0.02 0.02) = 0.000% HG3 GLU- 50 - HN THR 79 21.99 +/- 0.99 0.001% * 1.5694% (1.00 0.02 0.02) = 0.000% HB3 GLU- 50 - HN THR 79 20.52 +/- 0.77 0.002% * 0.8275% (0.53 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 79 22.30 +/- 0.85 0.001% * 1.0221% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.62, 9.03, 108.30 ppm): 9 chemical-shift based assignments, quality = 0.99, support = 4.17, residual support = 35.1: * HG3 LYS+ 78 - HN THR 79 2.98 +/- 0.29 99.928% * 97.3078% (0.99 4.17 35.11) = 100.000% kept HG LEU 43 - HN THR 79 11.65 +/- 0.74 0.036% * 0.3937% (0.83 0.02 0.02) = 0.000% HB VAL 122 - HN THR 79 13.73 +/- 2.57 0.025% * 0.3937% (0.83 0.02 0.02) = 0.000% HB ILE 68 - HN THR 79 15.39 +/- 0.46 0.006% * 0.3937% (0.83 0.02 0.02) = 0.000% HG12 ILE 101 - HN THR 79 21.06 +/- 0.78 0.001% * 0.3775% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN THR 79 21.87 +/- 1.46 0.001% * 0.4228% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN THR 79 21.10 +/- 1.20 0.001% * 0.2859% (0.61 0.02 0.02) = 0.000% HG LEU 23 - HN THR 79 21.59 +/- 1.02 0.001% * 0.3423% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 79 19.53 +/- 0.88 0.002% * 0.0826% (0.17 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 = 1.5, residual support = 9.96: * T HN ASP- 82 - HN THR 79 3.07 +/- 0.19 100.000% *100.0000% (0.96 1.50 9.96) = 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 = 4.81, residual support = 22.6: * QG2 THR 79 - HN THR 79 2.20 +/- 0.33 99.991% * 99.6256% (0.99 4.81 22.58) = 100.000% kept QG2 THR 95 - HN THR 79 11.84 +/- 1.04 0.008% * 0.1872% (0.45 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 79 15.84 +/- 1.19 0.001% * 0.1872% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1057 (1.36, 9.03, 108.30 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 6.0, residual support = 35.1: * HG2 LYS+ 78 - HN THR 79 2.06 +/- 0.12 99.850% * 97.4514% (0.73 6.00 35.11) = 99.999% kept HG3 LYS+ 81 - HN THR 79 7.04 +/- 0.55 0.072% * 0.4233% (0.94 0.02 7.85) = 0.000% QG2 THR 39 - HN THR 79 7.37 +/- 1.01 0.077% * 0.2354% (0.53 0.02 0.75) = 0.000% HB3 LEU 17 - HN THR 79 17.19 +/- 1.31 0.000% * 0.4435% (0.99 0.02 0.02) = 0.000% HG13 ILE 68 - HN THR 79 15.43 +/- 0.98 0.001% * 0.1526% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 79 19.91 +/- 1.05 0.000% * 0.4386% (0.98 0.02 0.02) = 0.000% QB ALA 11 - HN THR 79 21.50 +/- 1.82 0.000% * 0.4318% (0.96 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 79 21.85 +/- 1.32 0.000% * 0.4233% (0.94 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): 19 chemical-shift based assignments, quality = 0.357, support = 2.57, residual support = 10.8: * O HA1 GLY 58 - HN GLY 58 2.68 +/- 0.25 99.312% * 81.0083% (0.36 2.57 10.76) = 99.993% kept HB2 GLU- 50 - HN GLY 58 8.78 +/- 1.14 0.148% * 1.3996% (0.79 0.02 0.02) = 0.003% HB3 PRO 52 - HN GLY 58 8.92 +/- 1.58 0.171% * 0.7836% (0.44 0.02 0.02) = 0.002% HG3 GLU- 56 - HN GLY 58 7.64 +/- 0.92 0.260% * 0.2365% (0.13 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLY 58 11.03 +/- 1.05 0.030% * 1.6658% (0.94 0.02 0.02) = 0.001% HG3 GLU- 64 - HN GLY 58 10.80 +/- 0.91 0.035% * 1.1843% (0.67 0.02 0.02) = 0.001% HG3 GLN 102 - HN GLY 58 12.24 +/- 0.95 0.014% * 1.0601% (0.60 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLY 58 12.93 +/- 2.01 0.013% * 0.3459% (0.20 0.02 0.02) = 0.000% HB VAL 99 - HN GLY 58 12.56 +/- 0.97 0.011% * 0.3891% (0.22 0.02 0.02) = 0.000% HG3 MET 97 - HN GLY 58 17.32 +/- 1.48 0.002% * 1.5675% (0.89 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLY 58 20.89 +/- 1.04 0.001% * 1.7447% (0.99 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLY 58 21.25 +/- 2.77 0.001% * 0.8508% (0.48 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLY 58 23.23 +/- 1.23 0.000% * 1.2692% (0.72 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLY 58 18.64 +/- 0.78 0.001% * 0.2449% (0.14 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLY 58 26.21 +/- 1.44 0.000% * 1.3430% (0.76 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLY 58 29.98 +/- 1.97 0.000% * 1.7132% (0.97 0.02 0.02) = 0.000% HG3 MET 126 - HN GLY 58 34.12 +/- 4.08 0.000% * 1.6868% (0.95 0.02 0.02) = 0.000% HG2 MET 126 - HN GLY 58 34.16 +/- 4.40 0.000% * 1.2006% (0.68 0.02 0.02) = 0.000% HG2 GLN 16 - HN GLY 58 30.10 +/- 1.65 0.000% * 0.3061% (0.17 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1062 (2.78, 8.24, 106.55 ppm): 6 chemical-shift based assignments, quality = 0.876, support = 2.56, residual support = 10.7: O HA1 GLY 58 - HN GLY 58 2.68 +/- 0.25 44.600% * 98.1584% (0.88 2.57 10.76) = 99.555% kept O HA2 GLY 58 - HN GLY 58 2.59 +/- 0.26 55.399% * 0.3531% (0.41 0.02 10.76) = 0.445% HE3 LYS+ 32 - HN GLY 58 17.60 +/- 2.55 0.001% * 0.3223% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLY 58 16.77 +/- 1.44 0.001% * 0.1912% (0.22 0.02 0.02) = 0.000% HB2 ASN 119 - HN GLY 58 25.86 +/- 3.15 0.000% * 0.8588% (0.99 0.02 0.02) = 0.000% HB3 ASN 89 - HN GLY 58 29.68 +/- 2.47 0.000% * 0.1162% (0.13 0.02 0.02) = 0.000% Reference assignment not found: HB3 ASN 57 - HN GLY 58 Distance limit 5.50 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 = 2.58, residual support = 16.2: * O HA ASN 57 - HN GLY 58 2.83 +/- 0.51 98.919% * 88.5162% (0.48 2.58 16.18) = 99.985% kept HA LYS+ 60 - HN GLY 58 7.35 +/- 0.76 0.593% * 1.3336% (0.94 0.02 0.02) = 0.009% HA TRP 51 - HN GLY 58 8.48 +/- 1.34 0.241% * 1.3014% (0.91 0.02 3.50) = 0.004% HB THR 61 - HN GLY 58 8.65 +/- 0.97 0.175% * 1.0237% (0.72 0.02 0.02) = 0.002% HA2 GLY 26 - HN GLY 58 12.37 +/- 1.59 0.033% * 0.8551% (0.60 0.02 0.02) = 0.000% HA PRO 104 - HN GLY 58 13.10 +/- 1.69 0.030% * 0.4809% (0.34 0.02 0.02) = 0.000% HA SER 27 - HN GLY 58 15.97 +/- 1.25 0.006% * 1.4067% (0.99 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 58 25.47 +/- 1.18 0.000% * 1.3973% (0.98 0.02 0.02) = 0.000% HA THR 95 - HN GLY 58 23.06 +/- 1.00 0.001% * 0.6321% (0.44 0.02 0.02) = 0.000% HA SER 88 - HN GLY 58 28.61 +/- 1.51 0.000% * 1.2229% (0.86 0.02 0.02) = 0.000% HA PRO 116 - HN GLY 58 23.41 +/- 3.83 0.001% * 0.2175% (0.15 0.02 0.02) = 0.000% HA PRO 112 - HN GLY 58 22.45 +/- 1.16 0.001% * 0.2790% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN GLY 58 31.23 +/- 1.06 0.000% * 1.3336% (0.94 0.02 0.02) = 0.000% Distance limit 5.43 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 = 0.912, support = 2.99, residual support = 16.2: * T HN ASN 57 - HN GLY 58 3.31 +/- 0.85 87.678% * 98.7901% (0.91 2.99 16.18) = 99.938% kept HN LYS+ 60 - HN GLY 58 5.60 +/- 0.84 12.314% * 0.4339% (0.60 0.02 0.02) = 0.062% HN LYS+ 32 - HN GLY 58 18.70 +/- 1.31 0.006% * 0.5976% (0.83 0.02 0.02) = 0.000% HN SER 69 - HN GLY 58 21.51 +/- 0.81 0.002% * 0.1784% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1065 (1.73, 8.24, 106.55 ppm): 5 chemical-shift based assignments, quality = 0.708, support = 0.0179, residual support = 0.0179: * HB ILE 48 - HN GLY 58 8.02 +/- 1.03 87.207% * 26.3211% (0.79 0.02 0.02) = 89.435% kept HB3 LEU 23 - HN GLY 58 11.53 +/- 1.07 12.554% * 21.2645% (0.64 0.02 0.02) = 10.401% HB2 LYS+ 117 - HN GLY 58 27.10 +/- 3.91 0.125% * 19.9373% (0.60 0.02 0.02) = 0.097% HB2 GLN 16 - HN GLY 58 29.03 +/- 1.32 0.041% * 21.2645% (0.64 0.02 0.02) = 0.034% HB2 LEU 17 - HN GLY 58 26.46 +/- 1.14 0.073% * 11.2126% (0.34 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 20 structures by 2.52 A, eliminated. Peak unassigned. Peak 1066 (9.49, 8.24, 106.55 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 0.983, residual support = 3.5: HE1 TRP 51 - HN GLY 58 4.68 +/- 0.77 99.948% * 96.7878% (0.76 0.98 3.50) = 99.999% kept HN HIS+ 98 - HN GLY 58 18.42 +/- 0.94 0.042% * 0.6422% (0.25 0.02 0.02) = 0.000% HN ALA 70 - HN GLY 58 23.05 +/- 0.82 0.010% * 2.5699% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Peak 1067 (2.90, 8.24, 106.55 ppm): 6 chemical-shift based assignments, quality = 0.461, support = 1.99, residual support = 8.7: HB3 ASN 57 - HN GLY 58 3.16 +/- 0.94 39.108% * 63.9218% (0.86 3.70 16.18) = 53.749% kept * O HA1 GLY 58 - HN GLY 58 2.68 +/- 0.25 60.827% * 35.3649% (0.68 2.57 10.76) = 46.251% HE3 LYS+ 60 - HN GLY 58 9.42 +/- 1.32 0.064% * 0.0697% (0.17 0.02 0.02) = 0.000% HB2 HIS+ 98 - HN GLY 58 18.52 +/- 0.86 0.001% * 0.2254% (0.56 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN GLY 58 30.13 +/- 1.66 0.000% * 0.3188% (0.79 0.02 0.02) = 0.000% HB2 CYS 121 - HN GLY 58 25.19 +/- 1.70 0.000% * 0.0993% (0.25 0.02 0.02) = 0.000% Reference assignment eliminated. 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 = 13.5: * O HA1 GLY 71 - HN GLY 71 2.49 +/- 0.29 99.995% * 94.2894% (0.41 3.15 13.45) = 100.000% kept HA VAL 80 - HN GLY 71 15.03 +/- 0.72 0.003% * 1.2626% (0.86 0.02 0.02) = 0.000% HA VAL 40 - HN GLY 71 16.87 +/- 1.22 0.001% * 1.3054% (0.89 0.02 0.02) = 0.000% HA VAL 62 - HN GLY 71 19.76 +/- 0.66 0.000% * 1.3769% (0.94 0.02 0.02) = 0.000% HA ILE 48 - HN GLY 71 19.96 +/- 1.91 0.000% * 0.9416% (0.64 0.02 0.02) = 0.000% HD3 PRO 31 - HN GLY 71 20.94 +/- 1.15 0.000% * 0.8241% (0.56 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1072 (8.36, 8.37, 103.40 ppm): 1 diagonal assignment: * HN GLY 71 - HN GLY 71 (0.92) kept Peak 1073 (4.10, 8.37, 103.40 ppm): 7 chemical-shift based assignments, quality = 0.993, support = 2.74, residual support = 15.7: * O HA ALA 70 - HN GLY 71 3.07 +/- 0.46 99.984% * 97.2731% (0.99 2.74 15.73) = 100.000% kept HA THR 24 - HN GLY 71 14.65 +/- 1.48 0.010% * 0.5445% (0.76 0.02 0.02) = 0.000% HA LYS+ 63 - HN GLY 71 22.07 +/- 0.94 0.001% * 0.7062% (0.99 0.02 0.02) = 0.000% HA THR 46 - HN GLY 71 21.56 +/- 1.40 0.001% * 0.6180% (0.86 0.02 0.02) = 0.000% HB3 SER 49 - HN GLY 71 24.58 +/- 1.68 0.000% * 0.5705% (0.80 0.02 0.02) = 0.000% HA ARG+ 53 - HN GLY 71 20.55 +/- 1.33 0.001% * 0.1777% (0.25 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLY 71 19.90 +/- 2.00 0.002% * 0.1099% (0.15 0.02 0.02) = 0.000% Distance limit 5.03 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 = 2.03, residual support = 9.67: QG2 ILE 68 - HN GLY 71 3.02 +/- 0.61 99.948% * 90.3681% (0.25 2.03 9.67) = 99.999% kept * QG2 VAL 94 - HN GLY 71 14.14 +/- 1.37 0.015% * 0.8908% (0.25 0.02 0.02) = 0.000% QG2 ILE 101 - HN GLY 71 14.69 +/- 1.09 0.010% * 1.0439% (0.29 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLY 71 14.19 +/- 0.95 0.013% * 0.7070% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLY 71 15.13 +/- 1.19 0.009% * 0.9933% (0.28 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLY 71 18.80 +/- 1.38 0.003% * 2.7302% (0.76 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLY 71 19.06 +/- 1.53 0.002% * 3.2667% (0.91 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1075 (1.47, 8.37, 103.40 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 3.76, residual support = 15.7: * QB ALA 70 - HN GLY 71 3.17 +/- 0.76 99.587% * 96.9607% (0.64 3.76 15.73) = 99.997% kept HB3 LEU 67 - HN GLY 71 9.45 +/- 1.04 0.385% * 0.7952% (0.99 0.02 0.02) = 0.003% HB3 LYS+ 44 - HN GLY 71 17.34 +/- 1.86 0.010% * 0.5474% (0.68 0.02 0.02) = 0.000% HG2 PRO 59 - HN GLY 71 18.72 +/- 2.75 0.007% * 0.5155% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN GLY 71 18.07 +/- 1.90 0.007% * 0.5155% (0.64 0.02 0.02) = 0.000% HG13 ILE 48 - HN GLY 71 20.45 +/- 2.32 0.004% * 0.6656% (0.83 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 = 14.6: * HN LYS+ 72 - HN GLY 71 2.40 +/- 0.43 99.999% * 99.8776% (0.96 4.22 14.61) = 100.000% kept HN LEU 43 - HN GLY 71 19.09 +/- 1.37 0.001% * 0.1224% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1077 (9.50, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 2.74, residual support = 15.7: * HN ALA 70 - HN GLY 71 3.29 +/- 0.50 99.997% * 99.2745% (0.94 2.74 15.73) = 100.000% kept HE1 TRP 51 - HN GLY 71 19.60 +/- 1.41 0.003% * 0.7255% (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 15.01 +/- 1.02 100.000% *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 9.51 A, eliminated. Peak unassigned. Peak 1079 (-0.95, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1080 (10.50, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1081 (9.88, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1082 (5.92, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1083 (0.57, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1084 (-0.39, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1085 (1.38, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1086 (4.85, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1087 (0.84, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1088 (1.98, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (4.77, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1090 (9.35, 9.36, 115.05 ppm): 1 diagonal assignment: * HN THR 24 - HN THR 24 (0.88) kept Peak 1091 (4.78, 9.36, 115.05 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 4.53, residual support = 23.2: O HA LEU 23 - HN THR 24 2.31 +/- 0.12 100.000% * 98.9576% (0.40 4.53 23.18) = 100.000% kept HA ASN 15 - HN THR 24 21.59 +/- 0.60 0.000% * 1.0424% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 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 = 4.75, residual support = 31.8: * QG2 THR 24 - HN THR 24 2.16 +/- 0.18 99.985% * 98.4045% (0.82 4.75 31.80) = 100.000% kept HG13 ILE 29 - HN THR 24 11.63 +/- 0.86 0.006% * 0.3604% (0.71 0.02 0.02) = 0.000% HG12 ILE 29 - HN THR 24 11.38 +/- 0.99 0.006% * 0.2611% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 24 13.59 +/- 1.56 0.002% * 0.1105% (0.22 0.02 0.02) = 0.000% QB ALA 42 - HN THR 24 17.98 +/- 0.64 0.000% * 0.2611% (0.52 0.02 0.02) = 0.000% HB ILE 19 - HN THR 24 15.91 +/- 0.44 0.001% * 0.0766% (0.15 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 24 25.16 +/- 1.16 0.000% * 0.3010% (0.59 0.02 0.02) = 0.000% HG LEU 17 - HN THR 24 22.06 +/- 0.55 0.000% * 0.0869% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN THR 24 28.08 +/- 0.81 0.000% * 0.1380% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1093 (1.72, 9.36, 115.05 ppm): 3 chemical-shift based assignments, quality = 0.151, support = 4.97, residual support = 23.2: HB3 LEU 23 - HN THR 24 3.28 +/- 0.61 99.990% * 96.8476% (0.15 4.97 23.18) = 100.000% kept HB ILE 48 - HN THR 24 16.23 +/- 1.00 0.009% * 0.6303% (0.24 0.02 0.02) = 0.000% HB2 GLN 16 - HN THR 24 25.64 +/- 0.52 0.001% * 2.5221% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1094 (4.09, 9.36, 115.05 ppm): 8 chemical-shift based assignments, quality = 0.879, support = 3.94, residual support = 31.8: O HA THR 24 - HN THR 24 2.87 +/- 0.04 99.980% * 98.4629% (0.88 3.94 31.80) = 100.000% kept HA ALA 70 - HN THR 24 14.14 +/- 1.08 0.008% * 0.2934% (0.52 0.02 0.02) = 0.000% HB3 SER 49 - HN THR 24 17.11 +/- 1.09 0.002% * 0.3608% (0.63 0.02 0.02) = 0.000% HA THR 46 - HN THR 24 15.18 +/- 0.76 0.005% * 0.1242% (0.22 0.02 0.02) = 0.000% HB2 SER 49 - HN THR 24 16.49 +/- 1.12 0.003% * 0.1902% (0.33 0.02 0.02) = 0.000% HA LYS+ 63 - HN THR 24 21.46 +/- 1.60 0.001% * 0.3157% (0.55 0.02 0.02) = 0.000% HB THR 38 - HN THR 24 22.21 +/- 0.88 0.000% * 0.0977% (0.17 0.02 0.02) = 0.000% HA VAL 125 - HN THR 24 27.13 +/- 1.59 0.000% * 0.1551% (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): 14 chemical-shift based assignments, quality = 0.927, support = 5.58, residual support = 23.2: * HB2 LEU 23 - HN THR 24 3.91 +/- 0.39 98.181% * 97.1869% (0.93 5.58 23.18) = 99.995% kept HB3 ARG+ 53 - HN THR 24 8.75 +/- 0.96 1.081% * 0.2382% (0.63 0.02 0.02) = 0.003% HB ILE 29 - HN THR 24 9.69 +/- 0.48 0.518% * 0.2949% (0.78 0.02 0.02) = 0.002% HB3 GLN 102 - HN THR 24 12.00 +/- 1.20 0.154% * 0.3303% (0.88 0.02 0.02) = 0.001% HB3 GLU- 56 - HN THR 24 17.71 +/- 1.45 0.014% * 0.3554% (0.95 0.02 0.02) = 0.000% HB2 PRO 112 - HN THR 24 19.66 +/- 1.25 0.008% * 0.3292% (0.88 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 24 17.76 +/- 1.12 0.014% * 0.1129% (0.30 0.02 0.02) = 0.000% HB2 GLU- 75 - HN THR 24 18.17 +/- 1.39 0.013% * 0.0729% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 24 23.73 +/- 1.50 0.002% * 0.3650% (0.97 0.02 0.02) = 0.000% HG2 GLU- 18 - HN THR 24 20.02 +/- 0.81 0.007% * 0.1024% (0.27 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 24 24.58 +/- 1.39 0.002% * 0.1793% (0.48 0.02 0.02) = 0.000% HB2 PRO 116 - HN THR 24 27.11 +/- 3.16 0.001% * 0.1651% (0.44 0.02 0.02) = 0.000% HB3 GLN 16 - HN THR 24 24.95 +/- 0.54 0.002% * 0.1024% (0.27 0.02 0.02) = 0.000% HB2 GLU- 10 - HN THR 24 30.75 +/- 1.93 0.001% * 0.1651% (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 = 31.8: * O HB THR 24 - HN THR 24 2.84 +/- 0.51 99.965% * 96.5152% (0.82 3.32 31.80) = 100.000% kept HA LYS+ 66 - HN THR 24 15.25 +/- 1.07 0.008% * 0.6583% (0.93 0.02 0.02) = 0.000% HA LYS+ 111 - HN THR 24 15.82 +/- 1.37 0.006% * 0.6037% (0.85 0.02 0.02) = 0.000% HA PRO 104 - HN THR 24 16.86 +/- 1.27 0.004% * 0.1935% (0.27 0.02 0.02) = 0.000% HA THR 95 - HN THR 24 15.55 +/- 0.61 0.006% * 0.1377% (0.19 0.02 0.02) = 0.000% HA PRO 86 - HN THR 24 18.89 +/- 1.83 0.002% * 0.4221% (0.59 0.02 0.02) = 0.000% HA ASN 57 - HN THR 24 16.11 +/- 1.37 0.006% * 0.1219% (0.17 0.02 0.02) = 0.000% HA PRO 112 - HN THR 24 19.60 +/- 1.23 0.001% * 0.3120% (0.44 0.02 0.02) = 0.000% HA HIS+ 14 - HN THR 24 24.68 +/- 0.63 0.000% * 0.5318% (0.75 0.02 0.02) = 0.000% HA PRO 116 - HN THR 24 25.78 +/- 2.60 0.000% * 0.3661% (0.52 0.02 0.02) = 0.000% HA MET 118 - HN THR 24 27.42 +/- 2.50 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): 42 chemical-shift based assignments, quality = 0.592, support = 1.62, residual support = 3.41: * O HA PRO 52 - HN ARG+ 53 2.63 +/- 0.16 33.558% * 65.1229% (0.99 2.71 5.70) = 59.896% kept O HA VAL 122 - HN CYS 123 2.34 +/- 0.09 65.422% * 22.3622% (0.92 1.00 1.34) = 40.097% HA GLU- 56 - HN ARG+ 53 6.28 +/- 1.11 0.299% * 0.2341% (0.48 0.02 0.02) = 0.002% HD3 PRO 59 - HN ARG+ 53 6.75 +/- 0.61 0.131% * 0.4810% (0.99 0.02 0.02) = 0.002% HB3 CYS 121 - HN CYS 123 6.89 +/- 0.74 0.126% * 0.3328% (0.68 0.02 0.02) = 0.001% HA CYS 121 - HN CYS 123 6.34 +/- 0.23 0.163% * 0.2549% (0.52 0.02 0.02) = 0.001% HA ASN 76 - HN CYS 123 8.51 +/- 1.96 0.170% * 0.1992% (0.41 0.02 0.02) = 0.001% HA GLU- 75 - HN CYS 123 9.75 +/- 1.21 0.021% * 0.3703% (0.76 0.02 0.02) = 0.000% HA ASN 119 - HN CYS 123 9.55 +/- 1.77 0.030% * 0.2172% (0.45 0.02 0.02) = 0.000% HB3 SER 49 - HN ARG+ 53 7.95 +/- 0.43 0.044% * 0.0866% (0.18 0.02 0.02) = 0.000% HA ARG+ 84 - HN CYS 123 14.58 +/- 2.96 0.006% * 0.4845% (1.00 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 53 9.16 +/- 0.81 0.021% * 0.0842% (0.17 0.02 0.02) = 0.000% HA GLU- 64 - HN CYS 123 15.36 +/- 2.46 0.003% * 0.3880% (0.80 0.02 0.02) = 0.000% HA VAL 65 - HN ARG+ 53 13.54 +/- 0.97 0.002% * 0.4768% (0.98 0.02 0.02) = 0.000% HA VAL 65 - HN CYS 123 15.61 +/- 1.80 0.001% * 0.4802% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN CYS 123 16.78 +/- 2.54 0.001% * 0.4845% (1.00 0.02 0.02) = 0.000% HA GLU- 64 - HN ARG+ 53 16.67 +/- 1.01 0.001% * 0.3852% (0.79 0.02 0.02) = 0.000% HA VAL 94 - HN ARG+ 53 18.51 +/- 0.78 0.000% * 0.4800% (0.99 0.02 0.02) = 0.000% HA GLU- 107 - HN CYS 123 18.48 +/- 2.84 0.000% * 0.2172% (0.45 0.02 0.02) = 0.000% HA GLU- 75 - HN ARG+ 53 19.21 +/- 0.77 0.000% * 0.3676% (0.76 0.02 0.02) = 0.000% HA THR 106 - HN CYS 123 19.92 +/- 2.97 0.000% * 0.2743% (0.56 0.02 0.02) = 0.000% HD3 PRO 59 - HN CYS 123 22.27 +/- 1.75 0.000% * 0.4845% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ARG+ 53 23.06 +/- 1.59 0.000% * 0.4810% (0.99 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 53 20.89 +/- 1.17 0.000% * 0.2723% (0.56 0.02 0.02) = 0.000% HA LEU 90 - HN ARG+ 53 24.66 +/- 0.97 0.000% * 0.4173% (0.86 0.02 0.02) = 0.000% HA ARG+ 84 - HN ARG+ 53 25.20 +/- 0.96 0.000% * 0.4810% (0.99 0.02 0.02) = 0.000% HA GLU- 107 - HN ARG+ 53 22.64 +/- 1.98 0.000% * 0.2157% (0.44 0.02 0.02) = 0.000% HA VAL 122 - HN ARG+ 53 25.55 +/- 1.06 0.000% * 0.4441% (0.91 0.02 0.02) = 0.000% HA VAL 94 - HN CYS 123 26.51 +/- 2.07 0.000% * 0.4834% (0.99 0.02 0.02) = 0.000% HA ASN 76 - HN ARG+ 53 23.31 +/- 1.29 0.000% * 0.1978% (0.41 0.02 0.02) = 0.000% HA CYS 121 - HN ARG+ 53 24.59 +/- 1.41 0.000% * 0.2531% (0.52 0.02 0.02) = 0.000% HB3 CYS 121 - HN ARG+ 53 25.92 +/- 1.70 0.000% * 0.3304% (0.68 0.02 0.02) = 0.000% HA LEU 90 - HN CYS 123 28.10 +/- 2.66 0.000% * 0.4203% (0.86 0.02 0.02) = 0.000% HA ASP- 36 - HN ARG+ 53 23.41 +/- 0.86 0.000% * 0.1485% (0.30 0.02 0.02) = 0.000% HA PRO 59 - HN CYS 123 22.78 +/- 2.69 0.000% * 0.0848% (0.17 0.02 0.02) = 0.000% HA PRO 52 - HN CYS 123 29.48 +/- 1.31 0.000% * 0.4845% (1.00 0.02 0.02) = 0.000% HA ASP- 36 - HN CYS 123 25.17 +/- 2.56 0.000% * 0.1495% (0.31 0.02 0.02) = 0.000% HA ASN 119 - HN ARG+ 53 27.56 +/- 2.62 0.000% * 0.2157% (0.44 0.02 0.02) = 0.000% HA GLU- 56 - HN CYS 123 30.81 +/- 2.13 0.000% * 0.2358% (0.48 0.02 0.02) = 0.000% HB3 SER 49 - HN CYS 123 27.02 +/- 2.16 0.000% * 0.0872% (0.18 0.02 0.02) = 0.000% HA ALA 11 - HN ARG+ 53 29.30 +/- 1.19 0.000% * 0.1641% (0.34 0.02 0.02) = 0.000% HA ALA 11 - HN CYS 123 35.57 +/- 2.88 0.000% * 0.1653% (0.34 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.90, 8.43, 123.78 ppm): 24 chemical-shift based assignments, quality = 0.951, support = 3.53, residual support = 36.1: O HB3 ARG+ 53 - HN ARG+ 53 2.35 +/- 0.25 71.663% * 92.2586% (0.95 3.54 36.16) = 99.773% kept O HB3 CYS 123 - HN CYS 123 2.89 +/- 0.36 24.910% * 0.5447% (1.00 0.02 1.00) = 0.205% HB2 PRO 112 - HN CYS 123 5.84 +/- 2.26 2.774% * 0.4869% (0.89 0.02 0.02) = 0.020% HG2 PRO 112 - HN CYS 123 6.29 +/- 1.25 0.409% * 0.1447% (0.26 0.02 0.02) = 0.001% HB2 LEU 23 - HN ARG+ 53 7.59 +/- 0.76 0.084% * 0.1669% (0.30 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ARG+ 53 8.14 +/- 0.65 0.055% * 0.1845% (0.34 0.02 0.02) = 0.000% HB ILE 29 - HN ARG+ 53 7.54 +/- 0.99 0.083% * 0.0947% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN CYS 123 9.85 +/- 0.71 0.014% * 0.2651% (0.48 0.02 0.02) = 0.000% HB3 GLN 102 - HN ARG+ 53 12.34 +/- 1.02 0.005% * 0.4133% (0.76 0.02 0.02) = 0.000% HB3 GLN 102 - HN CYS 123 17.98 +/- 2.30 0.000% * 0.4162% (0.76 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ARG+ 53 19.65 +/- 0.93 0.000% * 0.4992% (0.91 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ARG+ 53 19.26 +/- 0.89 0.000% * 0.3062% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN CYS 123 20.57 +/- 3.02 0.000% * 0.3084% (0.56 0.02 0.02) = 0.000% HB2 PRO 112 - HN ARG+ 53 23.37 +/- 1.15 0.000% * 0.4834% (0.88 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN CYS 123 25.25 +/- 1.14 0.000% * 0.5256% (0.96 0.02 0.02) = 0.000% HB3 GLN 16 - HN ARG+ 53 24.69 +/- 0.71 0.000% * 0.4992% (0.91 0.02 0.02) = 0.000% HG2 PRO 112 - HN ARG+ 53 21.84 +/- 0.78 0.000% * 0.1437% (0.26 0.02 0.02) = 0.000% HG2 GLU- 18 - HN CYS 123 29.22 +/- 2.02 0.000% * 0.5028% (0.92 0.02 0.02) = 0.000% HB3 CYS 123 - HN ARG+ 53 29.25 +/- 1.68 0.000% * 0.5408% (0.99 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 123 24.48 +/- 1.12 0.000% * 0.1681% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 53 27.07 +/- 1.72 0.000% * 0.2632% (0.48 0.02 0.02) = 0.000% HB3 GLN 16 - HN CYS 123 31.03 +/- 2.44 0.000% * 0.5028% (0.92 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 123 25.83 +/- 1.54 0.000% * 0.0954% (0.17 0.02 0.02) = 0.000% HB3 GLU- 56 - HN CYS 123 32.01 +/- 2.09 0.000% * 0.1858% (0.34 0.02 0.02) = 0.000% Reference assignment not found: HB3 GLU- 54 - HN ARG+ 53 Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1100 (4.12, 8.43, 123.78 ppm): 20 chemical-shift based assignments, quality = 0.953, support = 4.18, residual support = 36.2: * O HA ARG+ 53 - HN ARG+ 53 2.82 +/- 0.03 98.084% * 94.6524% (0.95 4.18 36.16) = 99.992% kept HD2 PRO 59 - HN ARG+ 53 6.36 +/- 1.18 1.345% * 0.4068% (0.86 0.02 0.02) = 0.006% HB3 SER 49 - HN ARG+ 53 7.95 +/- 0.43 0.205% * 0.4403% (0.93 0.02 0.02) = 0.001% HA THR 46 - HN ARG+ 53 7.62 +/- 0.36 0.265% * 0.3221% (0.68 0.02 0.02) = 0.001% HA LYS+ 110 - HN CYS 123 11.16 +/- 2.42 0.075% * 0.3610% (0.76 0.02 0.02) = 0.000% HA2 GLY 71 - HN CYS 123 13.51 +/- 1.98 0.013% * 0.3245% (0.68 0.02 0.02) = 0.000% HA ALA 70 - HN CYS 123 15.35 +/- 2.36 0.006% * 0.1611% (0.34 0.02 0.02) = 0.000% HA LYS+ 63 - HN CYS 123 18.68 +/- 2.48 0.002% * 0.1458% (0.31 0.02 0.02) = 0.000% HA LYS+ 63 - HN ARG+ 53 17.59 +/- 0.86 0.002% * 0.1448% (0.30 0.02 0.02) = 0.000% HD2 PRO 59 - HN CYS 123 22.96 +/- 2.26 0.000% * 0.4097% (0.86 0.02 0.02) = 0.000% HA LYS+ 110 - HN ARG+ 53 22.70 +/- 1.62 0.000% * 0.3584% (0.76 0.02 0.02) = 0.000% HA2 GLY 71 - HN ARG+ 53 22.32 +/- 1.02 0.000% * 0.3221% (0.68 0.02 0.02) = 0.000% HB2 SER 88 - HN CYS 123 23.53 +/- 3.48 0.001% * 0.2118% (0.45 0.02 0.02) = 0.000% HA ALA 70 - HN ARG+ 53 21.99 +/- 1.13 0.000% * 0.1600% (0.34 0.02 0.02) = 0.000% HB3 SER 49 - HN CYS 123 27.02 +/- 2.16 0.000% * 0.4434% (0.93 0.02 0.02) = 0.000% HA THR 46 - HN CYS 123 26.06 +/- 1.61 0.000% * 0.3245% (0.68 0.02 0.02) = 0.000% HA ARG+ 53 - HN CYS 123 27.36 +/- 1.22 0.000% * 0.4559% (0.96 0.02 0.02) = 0.000% HA VAL 87 - HN CYS 123 21.75 +/- 2.71 0.001% * 0.0729% (0.15 0.02 0.02) = 0.000% HB2 SER 88 - HN ARG+ 53 25.65 +/- 2.01 0.000% * 0.2103% (0.44 0.02 0.02) = 0.000% HA VAL 87 - HN ARG+ 53 25.57 +/- 1.30 0.000% * 0.0724% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1101 (4.50, 8.43, 123.78 ppm): 12 chemical-shift based assignments, quality = 0.76, support = 1.0, residual support = 1.0: O HA CYS 123 - HN CYS 123 2.80 +/- 0.06 99.676% * 85.4861% (0.76 1.00 1.00) = 99.994% kept HB THR 46 - HN ARG+ 53 8.26 +/- 0.91 0.212% * 1.5258% (0.68 0.02 0.02) = 0.004% HA SER 77 - HN CYS 123 12.09 +/- 2.35 0.079% * 1.7097% (0.76 0.02 0.02) = 0.002% HA MET 126 - HN CYS 123 11.10 +/- 0.34 0.027% * 0.3452% (0.15 0.02 0.02) = 0.000% HB THR 79 - HN CYS 123 17.78 +/- 2.29 0.002% * 2.2174% (0.99 0.02 0.02) = 0.000% HA LYS+ 32 - HN ARG+ 53 16.58 +/- 0.88 0.003% * 0.6176% (0.27 0.02 0.02) = 0.000% HA SER 77 - HN ARG+ 53 20.35 +/- 1.79 0.001% * 1.6975% (0.76 0.02 0.02) = 0.000% HB THR 79 - HN ARG+ 53 23.66 +/- 0.82 0.000% * 2.2016% (0.98 0.02 0.02) = 0.000% HB THR 46 - HN CYS 123 24.81 +/- 2.01 0.000% * 1.5367% (0.68 0.02 0.02) = 0.000% HA CYS 123 - HN ARG+ 53 29.02 +/- 1.54 0.000% * 1.6975% (0.76 0.02 0.02) = 0.000% HA LYS+ 32 - HN CYS 123 30.74 +/- 1.87 0.000% * 0.6220% (0.28 0.02 0.02) = 0.000% HA MET 126 - HN ARG+ 53 34.75 +/- 2.89 0.000% * 0.3427% (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 = 1.39, residual support = 1.01: * HD3 PRO 31 - HN LYS+ 32 5.51 +/- 0.01 68.872% * 96.0832% (0.80 1.39 1.02) = 99.665% kept HA1 GLY 30 - HN LYS+ 32 6.34 +/- 0.13 29.691% * 0.7096% (0.41 0.02 1.97) = 0.317% HA VAL 40 - HN LYS+ 32 10.95 +/- 0.59 1.196% * 0.7738% (0.45 0.02 0.02) = 0.014% HA VAL 80 - HN LYS+ 32 14.55 +/- 0.89 0.219% * 0.8401% (0.48 0.02 0.02) = 0.003% HA1 GLY 71 - HN LYS+ 32 21.12 +/- 0.77 0.022% * 1.5933% (0.92 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1103 (1.48, 9.49, 134.56 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 2.95, residual support = 14.5: * O QB ALA 70 - HN ALA 70 2.80 +/- 0.09 97.482% * 97.8855% (1.00 2.95 14.52) = 99.994% kept HB2 LYS+ 72 - HN ALA 70 5.57 +/- 0.56 1.749% * 0.2266% (0.34 0.02 2.12) = 0.004% HG3 LYS+ 72 - HN ALA 70 7.23 +/- 0.97 0.579% * 0.1657% (0.25 0.02 2.12) = 0.001% HB3 LEU 67 - HN ALA 70 8.21 +/- 0.60 0.181% * 0.3761% (0.57 0.02 0.02) = 0.001% HB3 LYS+ 44 - HN ALA 70 16.15 +/- 1.52 0.003% * 0.6585% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN ALA 70 20.23 +/- 3.68 0.002% * 0.2979% (0.45 0.02 0.02) = 0.000% HG13 ILE 48 - HN ALA 70 19.56 +/- 1.80 0.001% * 0.1847% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ALA 70 18.14 +/- 1.55 0.002% * 0.1025% (0.15 0.02 0.02) = 0.000% HG2 PRO 59 - HN ALA 70 18.90 +/- 2.41 0.001% * 0.1025% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1104 (7.97, 7.97, 120.59 ppm): 1 diagonal assignment: * HN LEU 43 - HN LEU 43 (0.71) kept Peak 1106 (3.93, 8.45, 129.16 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.64, residual support = 123.7: * O HA LEU 74 - HN LEU 74 2.92 +/- 0.02 99.497% * 98.7419% (0.53 5.64 123.71) = 99.998% kept HB2 SER 77 - HN LEU 74 9.05 +/- 1.39 0.462% * 0.3242% (0.49 0.02 0.02) = 0.002% HA1 GLY 114 - HN LEU 74 11.86 +/- 1.64 0.035% * 0.2738% (0.41 0.02 0.02) = 0.000% HB THR 96 - HN LEU 74 14.71 +/- 0.96 0.007% * 0.6601% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1107 (1.17, 8.45, 129.16 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.64, residual support = 123.7: O HB2 LEU 74 - HN LEU 74 3.09 +/- 0.46 99.968% * 98.9505% (0.95 5.64 123.71) = 100.000% kept HG3 PRO 59 - HN LEU 74 14.85 +/- 1.94 0.015% * 0.2695% (0.73 0.02 0.02) = 0.000% HB2 LEU 43 - HN LEU 74 15.02 +/- 1.10 0.011% * 0.3427% (0.92 0.02 0.02) = 0.000% QG2 THR 106 - HN LEU 74 17.23 +/- 1.53 0.004% * 0.3639% (0.98 0.02 0.02) = 0.000% QB ALA 33 - HN LEU 74 20.70 +/- 0.52 0.001% * 0.0735% (0.20 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 74 - HN LEU 74 Distance limit 5.50 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 = 5.64, residual support = 123.7: O HB3 LEU 74 - HN LEU 74 3.39 +/- 0.55 99.973% * 99.0201% (0.80 5.64 123.71) = 100.000% kept HG13 ILE 101 - HN LEU 74 15.28 +/- 0.70 0.016% * 0.2309% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN LEU 74 16.99 +/- 0.75 0.009% * 0.2662% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LEU 74 23.20 +/- 0.93 0.001% * 0.4151% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN LEU 74 25.65 +/- 0.98 0.001% * 0.0677% (0.15 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 74 - HN LEU 74 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1109 (-0.06, 8.45, 129.16 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 5.69, residual support = 123.7: * QD1 LEU 74 - HN LEU 74 3.61 +/- 0.63 100.000% *100.0000% (0.20 5.69 123.71) = 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): 6 chemical-shift based assignments, quality = 0.595, support = 2.29, residual support = 19.1: O HB2 ASP- 115 - HN ASP- 115 3.03 +/- 0.52 99.635% * 95.6464% (0.59 2.29 19.06) = 99.998% kept HG2 PRO 112 - HN ASP- 115 9.43 +/- 1.49 0.352% * 0.4353% (0.31 0.02 0.02) = 0.002% HB3 PRO 59 - HN ASP- 115 17.69 +/- 3.44 0.011% * 0.8908% (0.63 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 115 21.80 +/- 3.58 0.002% * 1.2798% (0.91 0.02 0.02) = 0.000% HB2 ASP- 36 - HN ASP- 115 29.69 +/- 2.16 0.000% * 1.3648% (0.97 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASP- 115 31.40 +/- 2.63 0.000% * 0.3829% (0.27 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 = 1.2, residual support = 86.4: * O HZ2 TRP 51 - HE1 TRP 51 2.85 +/- 0.00 97.147% * 86.5156% (0.45 1.20 86.42) = 99.930% kept HN ILE 48 - HE1 TRP 51 5.80 +/- 1.10 1.888% * 1.5660% (0.49 0.02 0.02) = 0.035% HN VAL 47 - HE1 TRP 51 6.32 +/- 0.62 0.943% * 3.0434% (0.95 0.02 7.36) = 0.034% QE PHE 34 - HE1 TRP 51 13.36 +/- 0.61 0.010% * 1.4424% (0.45 0.02 0.02) = 0.000% QD PHE 34 - HE1 TRP 51 15.12 +/- 0.54 0.005% * 2.8853% (0.90 0.02 0.02) = 0.000% HZ PHE 34 - HE1 TRP 51 14.06 +/- 0.85 0.007% * 1.4424% (0.45 0.02 0.02) = 0.000% HN ARG+ 84 - HE1 TRP 51 21.49 +/- 0.94 0.001% * 3.1049% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 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 = 1.37, residual support = 86.4: * O HD1 TRP 51 - HE1 TRP 51 2.64 +/- 0.00 100.000% *100.0000% (0.57 1.37 86.42) = 100.000% kept Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.80, 9.50, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.865, support = 1.48, residual support = 3.48: HA1 GLY 58 - HE1 TRP 51 3.12 +/- 1.47 71.826% * 94.2581% (0.87 1.49 3.50) = 99.443% kept HA2 GLY 58 - HE1 TRP 51 3.67 +/- 1.22 28.094% * 1.3472% (0.92 0.02 3.50) = 0.556% HE3 LYS+ 32 - HE1 TRP 51 15.06 +/- 1.86 0.054% * 1.3089% (0.90 0.02 0.02) = 0.001% HE3 LYS+ 111 - HE1 TRP 51 15.16 +/- 1.54 0.021% * 1.0598% (0.73 0.02 0.02) = 0.000% HB3 ASN 89 - HE1 TRP 51 25.80 +/- 2.54 0.002% * 0.8263% (0.57 0.02 0.02) = 0.000% HB2 ASN 119 - HE1 TRP 51 24.42 +/- 3.36 0.001% * 0.9441% (0.65 0.02 0.02) = 0.000% HB3 ASN 119 - HE1 TRP 51 24.11 +/- 3.40 0.001% * 0.2556% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.07 A, kept. Peak 1115 (2.22, 9.50, 128.89 ppm): 18 chemical-shift based assignments, quality = 0.388, support = 1.48, residual support = 3.49: HA1 GLY 58 - HE1 TRP 51 3.12 +/- 1.47 91.042% * 69.9784% (0.39 1.49 3.50) = 99.687% kept HB3 PRO 52 - HE1 TRP 51 8.26 +/- 0.77 5.829% * 2.3743% (0.98 0.02 0.02) = 0.217% HB2 GLU- 50 - HE1 TRP 51 7.70 +/- 0.74 1.659% * 2.2360% (0.92 0.02 11.50) = 0.058% HG3 GLU- 56 - HE1 TRP 51 9.84 +/- 1.10 0.327% * 1.5669% (0.65 0.02 0.02) = 0.008% HG3 GLN 102 - HE1 TRP 51 11.05 +/- 0.87 0.191% * 2.4168% (1.00 0.02 0.02) = 0.007% HG2 GLU- 64 - HE1 TRP 51 11.04 +/- 1.58 0.201% * 2.0729% (0.86 0.02 0.02) = 0.007% HG2 GLU- 56 - HE1 TRP 51 9.85 +/- 1.14 0.321% * 1.2744% (0.53 0.02 0.02) = 0.006% HG3 GLU- 64 - HE1 TRP 51 10.91 +/- 1.64 0.274% * 1.2971% (0.54 0.02 0.02) = 0.006% HG3 MET 97 - HE1 TRP 51 13.37 +/- 1.26 0.118% * 2.0232% (0.84 0.02 0.02) = 0.004% HG3 GLU- 109 - HE1 TRP 51 20.23 +/- 3.21 0.011% * 2.4008% (0.99 0.02 0.02) = 0.000% HG2 PRO 112 - HE1 TRP 51 18.69 +/- 1.19 0.010% * 2.4217% (1.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HE1 TRP 51 19.67 +/- 0.44 0.009% * 2.3376% (0.97 0.02 0.02) = 0.000% HB3 PRO 35 - HE1 TRP 51 23.59 +/- 0.85 0.002% * 2.0142% (0.83 0.02 0.02) = 0.000% HB3 ASN 15 - HE1 TRP 51 23.50 +/- 0.64 0.003% * 0.9958% (0.41 0.02 0.02) = 0.000% HG3 GLN 16 - HE1 TRP 51 26.40 +/- 1.40 0.001% * 1.0860% (0.45 0.02 0.02) = 0.000% HG3 GLU- 10 - HE1 TRP 51 31.35 +/- 2.10 0.000% * 1.3714% (0.57 0.02 0.02) = 0.000% HG3 MET 126 - HE1 TRP 51 32.28 +/- 3.49 0.000% * 1.7589% (0.73 0.02 0.02) = 0.000% HG2 MET 126 - HE1 TRP 51 32.35 +/- 3.79 0.000% * 0.3737% (0.15 0.02 0.02) = 0.000% Reference assignment not found: HG3 GLU- 54 - HE1 TRP 51 Distance limit 5.50 A violated in 3 structures by 0.07 A, kept. Peak 1116 (1.91, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.646, support = 0.747, residual support = 5.63: HB3 ARG+ 53 - HE1 TRP 51 3.66 +/- 0.78 96.636% * 75.2884% (0.65 0.75 5.64) = 99.871% kept HB2 LEU 23 - HE1 TRP 51 8.37 +/- 1.30 0.909% * 2.9450% (0.95 0.02 39.02) = 0.037% HB3 GLN 102 - HE1 TRP 51 9.39 +/- 1.26 0.815% * 2.7920% (0.90 0.02 0.02) = 0.031% HB3 GLU- 56 - HE1 TRP 51 9.52 +/- 0.80 0.757% * 3.0045% (0.97 0.02 0.02) = 0.031% HB ILE 29 - HE1 TRP 51 8.72 +/- 0.66 0.810% * 2.4929% (0.80 0.02 11.12) = 0.028% HD3 LYS+ 63 - HE1 TRP 51 15.98 +/- 1.65 0.028% * 3.0857% (0.99 0.02 0.02) = 0.001% HB2 PRO 112 - HE1 TRP 51 20.14 +/- 1.40 0.006% * 2.7828% (0.89 0.02 0.02) = 0.000% HB2 GLU- 75 - HE1 TRP 51 17.48 +/- 1.44 0.019% * 0.6161% (0.20 0.02 0.02) = 0.000% HG2 PRO 112 - HE1 TRP 51 18.69 +/- 1.19 0.009% * 0.9545% (0.31 0.02 0.02) = 0.000% HG2 GLU- 18 - HE1 TRP 51 20.16 +/- 0.58 0.005% * 0.8656% (0.28 0.02 0.02) = 0.000% HB2 PRO 116 - HE1 TRP 51 23.85 +/- 4.33 0.003% * 1.3958% (0.45 0.02 0.02) = 0.000% HB3 CYS 123 - HE1 TRP 51 26.06 +/- 2.17 0.002% * 1.5154% (0.49 0.02 0.02) = 0.000% HB3 GLN 16 - HE1 TRP 51 24.88 +/- 0.32 0.002% * 0.8656% (0.28 0.02 0.02) = 0.000% HB2 GLU- 10 - HE1 TRP 51 31.52 +/- 1.58 0.000% * 1.3958% (0.45 0.02 0.02) = 0.000% Reference assignment not found: HB3 GLU- 54 - HE1 TRP 51 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1117 (1.75, 9.50, 128.89 ppm): 6 chemical-shift based assignments, quality = 0.197, support = 2.94, residual support = 5.63: HG3 ARG+ 53 - HE1 TRP 51 3.50 +/- 0.31 92.854% * 88.4833% (0.20 2.95 5.64) = 99.790% kept HB3 LEU 23 - HE1 TRP 51 7.82 +/- 1.21 5.387% * 2.5325% (0.84 0.02 39.02) = 0.166% HB ILE 48 - HE1 TRP 51 7.06 +/- 1.26 1.752% * 2.0826% (0.69 0.02 0.02) = 0.044% HB3 GLU- 18 - HE1 TRP 51 17.62 +/- 0.60 0.006% * 1.2465% (0.41 0.02 0.02) = 0.000% HB2 LEU 17 - HE1 TRP 51 22.90 +/- 0.35 0.001% * 3.0252% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE1 TRP 51 26.57 +/- 3.57 0.001% * 2.6300% (0.87 0.02 0.02) = 0.000% Reference assignment not found: HB3 ARG+ 53 - HE1 TRP 51 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1118 (1.43, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.274, support = 0.973, residual support = 0.942: HG2 PRO 59 - HE1 TRP 51 5.23 +/- 1.82 66.705% * 62.8326% (0.28 0.99 0.96) = 98.540% kept HG3 LYS+ 60 - HE1 TRP 51 6.52 +/- 1.27 20.063% * 1.2730% (0.28 0.02 0.02) = 0.600% * HG3 LYS+ 55 - HE1 TRP 51 9.94 +/- 1.10 4.886% * 4.5785% (1.00 0.02 0.02) = 0.526% HD3 LYS+ 44 - HE1 TRP 51 10.38 +/- 1.43 2.238% * 3.8243% (0.84 0.02 0.02) = 0.201% HG13 ILE 48 - HE1 TRP 51 8.01 +/- 1.65 4.999% * 0.7064% (0.15 0.02 0.02) = 0.083% QG2 THR 38 - HE1 TRP 51 14.26 +/- 0.69 0.183% * 4.4185% (0.97 0.02 0.02) = 0.019% HG13 ILE 100 - HE1 TRP 51 12.82 +/- 0.69 0.625% * 1.0193% (0.22 0.02 0.02) = 0.015% HG3 LYS+ 113 - HE1 TRP 51 20.91 +/- 2.62 0.035% * 4.5379% (0.99 0.02 0.02) = 0.004% HG LEU 67 - HE1 TRP 51 15.34 +/- 0.87 0.128% * 1.1416% (0.25 0.02 0.02) = 0.003% HD3 LYS+ 113 - HE1 TRP 51 21.33 +/- 2.50 0.028% * 4.5683% (1.00 0.02 0.02) = 0.003% QB ALA 91 - HE1 TRP 51 21.52 +/- 0.61 0.023% * 4.2265% (0.92 0.02 0.02) = 0.002% QB ALA 93 - HE1 TRP 51 18.98 +/- 0.52 0.057% * 1.0193% (0.22 0.02 0.02) = 0.001% QB ALA 37 - HE1 TRP 51 20.14 +/- 0.90 0.023% * 1.8823% (0.41 0.02 0.02) = 0.001% HG LEU 90 - HE1 TRP 51 26.91 +/- 1.76 0.005% * 3.9715% (0.87 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 6 structures by 0.69 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 = 5.18, residual support = 67.8: * O HA ILE 29 - HN ILE 29 2.92 +/- 0.01 99.978% * 98.9160% (0.99 5.18 67.76) = 100.000% kept HA ALA 93 - HN ILE 29 12.48 +/- 0.60 0.017% * 0.3696% (0.96 0.02 0.02) = 0.000% HA ASP- 36 - HN ILE 29 18.34 +/- 0.82 0.002% * 0.2477% (0.64 0.02 0.02) = 0.000% HA LEU 90 - HN ILE 29 17.07 +/- 0.98 0.003% * 0.0591% (0.15 0.02 0.02) = 0.000% HA CYS 121 - HN ILE 29 24.10 +/- 0.95 0.000% * 0.1574% (0.41 0.02 0.02) = 0.000% HA THR 106 - HN ILE 29 25.81 +/- 1.47 0.000% * 0.1437% (0.37 0.02 0.02) = 0.000% HB3 CYS 121 - HN ILE 29 25.40 +/- 1.17 0.000% * 0.1065% (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 = 4.33, residual support = 30.0: * O HA ASP- 28 - HN ILE 29 2.44 +/- 0.07 100.000% *100.0000% (0.28 4.33 30.05) = 100.000% kept Distance limit 5.28 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 = 0.979, support = 4.92, residual support = 67.7: * QD1 ILE 29 - HN ILE 29 3.50 +/- 0.64 95.992% * 98.0494% (0.98 4.92 67.76) = 99.986% kept QG1 VAL 94 - HN ILE 29 6.32 +/- 0.48 3.825% * 0.3255% (0.80 0.02 0.02) = 0.013% QD2 LEU 17 - HN ILE 29 12.09 +/- 0.86 0.083% * 0.2301% (0.57 0.02 0.02) = 0.000% QG2 VAL 13 - HN ILE 29 15.95 +/- 0.88 0.016% * 0.3255% (0.80 0.02 0.02) = 0.000% QG1 VAL 13 - HN ILE 29 16.50 +/- 1.25 0.013% * 0.3984% (0.98 0.02 0.02) = 0.000% QD2 LEU 67 - HN ILE 29 12.81 +/- 0.82 0.056% * 0.0905% (0.22 0.02 0.02) = 0.000% QD2 LEU 90 - HN ILE 29 16.14 +/- 1.27 0.014% * 0.1822% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 29 32.68 +/- 3.72 0.000% * 0.3984% (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 = 5.29, residual support = 67.8: * O HB ILE 29 - HN ILE 29 2.31 +/- 0.15 99.209% * 97.2914% (0.99 5.29 67.76) = 99.998% kept HB2 LEU 23 - HN ILE 29 6.36 +/- 0.58 0.307% * 0.3327% (0.90 0.02 2.02) = 0.001% HG3 PRO 31 - HN ILE 29 6.17 +/- 0.75 0.415% * 0.1392% (0.37 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN ILE 29 8.21 +/- 1.01 0.065% * 0.0826% (0.22 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ILE 29 16.69 +/- 1.19 0.001% * 0.3218% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ILE 29 15.30 +/- 1.01 0.001% * 0.1525% (0.41 0.02 0.02) = 0.000% HB3 GLN 102 - HN ILE 29 17.06 +/- 0.79 0.001% * 0.1663% (0.45 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ILE 29 21.42 +/- 1.12 0.000% * 0.2250% (0.61 0.02 0.02) = 0.000% HB2 GLU- 10 - HN ILE 29 23.83 +/- 1.58 0.000% * 0.3327% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 29 24.13 +/- 1.21 0.000% * 0.2400% (0.65 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 29 21.94 +/- 0.91 0.000% * 0.1246% (0.34 0.02 0.02) = 0.000% HB2 PRO 112 - HN ILE 29 23.91 +/- 0.97 0.000% * 0.2014% (0.54 0.02 0.02) = 0.000% HB2 PRO 116 - HN ILE 29 30.16 +/- 4.03 0.000% * 0.3327% (0.90 0.02 0.02) = 0.000% HG3 PRO 116 - HN ILE 29 30.29 +/- 4.03 0.000% * 0.0572% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1127 (6.64, 6.64, 110.39 ppm): 1 diagonal assignment: * HE21 GLN 102 - HE21 GLN 102 (0.44) kept Peak 1129 (8.28, 8.28, 120.11 ppm): 2 diagonal assignments: * HN ASN 89 - HN ASN 89 (0.91) kept HN GLN 16 - HN GLN 16 (0.32) Peak 1130 (4.68, 8.28, 120.11 ppm): 21 chemical-shift based assignments, quality = 0.476, support = 1.17, residual support = 2.44: * O HA ASN 89 - HN ASN 89 2.56 +/- 0.29 37.299% * 61.0362% (0.95 2.33 4.86) = 50.205% kept O HA GLN 16 - HN GLN 16 2.31 +/- 0.16 62.038% * 36.3978% (0.35 3.81 20.03) = 49.795% HA GLN 16 - HN GLU- 12 5.93 +/- 1.33 0.630% * 0.0396% (0.07 0.02 0.02) = 0.001% HA GLN 16 - HN ASN 89 9.30 +/- 0.74 0.016% * 0.2637% (0.48 0.02 0.02) = 0.000% HA ASN 89 - HN GLN 16 10.42 +/- 0.48 0.007% * 0.3787% (0.69 0.02 0.02) = 0.000% HA TYR 83 - HN ASN 89 13.18 +/- 1.57 0.002% * 0.4339% (0.79 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 12 12.43 +/- 2.04 0.004% * 0.0784% (0.14 0.02 0.02) = 0.000% HA THR 39 - HN ASN 89 14.98 +/- 1.40 0.001% * 0.0733% (0.13 0.02 0.02) = 0.000% HA VAL 99 - HN ASN 89 18.20 +/- 1.43 0.000% * 0.1848% (0.33 0.02 0.02) = 0.000% HA TYR 83 - HN GLN 16 22.02 +/- 1.34 0.000% * 0.3142% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN GLN 16 18.74 +/- 0.53 0.000% * 0.0531% (0.10 0.02 0.02) = 0.000% HA LYS+ 120 - HN ASN 89 24.24 +/- 2.78 0.000% * 0.1506% (0.27 0.02 0.02) = 0.000% HA VAL 99 - HN GLN 16 22.29 +/- 0.32 0.000% * 0.1339% (0.24 0.02 0.02) = 0.000% HA THR 61 - HN ASN 89 25.40 +/- 1.13 0.000% * 0.1206% (0.22 0.02 0.02) = 0.000% HA TYR 83 - HN GLU- 12 23.87 +/- 2.36 0.000% * 0.0651% (0.12 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 12 19.43 +/- 1.95 0.000% * 0.0110% (0.02 0.02 0.02) = 0.000% HA THR 61 - HN GLN 16 27.12 +/- 0.74 0.000% * 0.0874% (0.16 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLN 16 32.55 +/- 2.70 0.000% * 0.1091% (0.20 0.02 0.02) = 0.000% HA VAL 99 - HN GLU- 12 26.11 +/- 1.25 0.000% * 0.0277% (0.05 0.02 0.02) = 0.000% HA THR 61 - HN GLU- 12 29.49 +/- 1.52 0.000% * 0.0181% (0.03 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 12 34.69 +/- 3.32 0.000% * 0.0226% (0.04 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): 24 chemical-shift based assignments, quality = 0.959, support = 1.34, residual support = 2.66: * O HA GLU- 56 - HN ASN 57 2.86 +/- 0.32 78.263% * 83.4345% (0.96 1.34 2.67) = 99.795% kept HA PRO 52 - HN ASN 57 4.73 +/- 1.14 13.300% * 0.7711% (0.59 0.02 0.02) = 0.157% HA SER 49 - HN ASN 57 4.67 +/- 0.64 5.118% * 0.2516% (0.19 0.02 0.02) = 0.020% HA GLU- 54 - HN ASN 57 5.67 +/- 0.57 1.636% * 0.5227% (0.40 0.02 0.02) = 0.013% HD3 PRO 59 - HN ASN 57 6.70 +/- 0.53 0.511% * 0.7711% (0.59 0.02 0.02) = 0.006% HA PRO 59 - HN ASN 57 7.38 +/- 0.61 0.404% * 0.8733% (0.67 0.02 0.02) = 0.005% HB3 SER 49 - HN ASN 57 6.38 +/- 0.79 0.756% * 0.3370% (0.26 0.02 0.02) = 0.004% HA VAL 65 - HN ASN 57 14.43 +/- 0.87 0.005% * 0.8733% (0.67 0.02 0.02) = 0.000% HA GLU- 64 - HN ASN 57 16.39 +/- 0.67 0.002% * 1.2026% (0.93 0.02 0.02) = 0.000% HA ALA 42 - HN ASN 57 16.29 +/- 1.00 0.002% * 0.3170% (0.24 0.02 0.02) = 0.000% HA GLU- 75 - HN ASN 57 20.73 +/- 0.70 0.001% * 1.2269% (0.95 0.02 0.02) = 0.000% HA GLU- 107 - HN ASN 57 22.23 +/- 1.54 0.000% * 1.2269% (0.95 0.02 0.02) = 0.000% HA ASN 76 - HN ASN 57 24.56 +/- 1.22 0.000% * 1.2026% (0.93 0.02 0.02) = 0.000% HA VAL 94 - HN ASN 57 23.15 +/- 0.98 0.000% * 0.7198% (0.55 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 57 22.24 +/- 1.77 0.000% * 0.5227% (0.40 0.02 0.02) = 0.000% HA ASN 119 - HN ASN 57 28.33 +/- 2.85 0.000% * 1.2269% (0.95 0.02 0.02) = 0.000% HA SER 85 - HN ASN 57 26.77 +/- 1.53 0.000% * 0.7711% (0.59 0.02 0.02) = 0.000% HA GLU- 18 - HN ASN 57 22.25 +/- 1.01 0.000% * 0.2227% (0.17 0.02 0.02) = 0.000% HA ARG+ 84 - HN ASN 57 28.52 +/- 1.05 0.000% * 0.7711% (0.59 0.02 0.02) = 0.000% HA VAL 122 - HN ASN 57 27.07 +/- 1.47 0.000% * 0.4771% (0.37 0.02 0.02) = 0.000% HA ALA 11 - HN ASN 57 33.28 +/- 1.37 0.000% * 1.1402% (0.88 0.02 0.02) = 0.000% HA LEU 90 - HN ASN 57 29.01 +/- 1.20 0.000% * 0.3924% (0.30 0.02 0.02) = 0.000% HB3 CYS 121 - HN ASN 57 27.43 +/- 1.69 0.000% * 0.2227% (0.17 0.02 0.02) = 0.000% HA GLU- 10 - HN ASN 57 33.84 +/- 1.55 0.000% * 0.5227% (0.40 0.02 0.02) = 0.000% Distance limit 5.06 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): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 HIS+ 98 - HN PHE 21 10.59 +/- 0.25 59.759% * 13.4342% (0.41 0.02 0.02) = 47.937% HE3 LYS+ 60 - HN PHE 21 14.26 +/- 2.73 16.765% * 28.3456% (0.87 0.02 0.02) = 28.375% HA1 GLY 58 - HN PHE 21 13.17 +/- 0.81 16.993% * 20.2487% (0.62 0.02 0.02) = 20.546% HB3 ASN 57 - HN PHE 21 16.46 +/- 1.30 4.956% * 5.7229% (0.17 0.02 0.02) = 1.694% HB2 CYS 121 - HN PHE 21 22.19 +/- 1.13 0.743% * 24.9733% (0.76 0.02 0.02) = 1.109% HE3 LYS+ 81 - HN PHE 21 22.32 +/- 1.83 0.784% * 7.2752% (0.22 0.02 0.02) = 0.340% Peak unassigned. Peak 1144 (1.91, 8.94, 123.00 ppm): 13 chemical-shift based assignments, quality = 0.686, support = 3.63, residual support = 43.6: * HB ILE 29 - HN PHE 21 3.36 +/- 1.05 97.514% * 94.1235% (0.69 3.63 43.60) = 99.984% kept HB2 LEU 23 - HN PHE 21 7.74 +/- 0.40 1.565% * 0.6551% (0.87 0.02 2.65) = 0.011% HB3 ARG+ 53 - HN PHE 21 8.95 +/- 0.84 0.611% * 0.5771% (0.76 0.02 0.02) = 0.004% HG2 GLU- 18 - HN PHE 21 10.75 +/- 0.43 0.233% * 0.2834% (0.37 0.02 0.02) = 0.001% HB3 GLN 102 - HN PHE 21 16.04 +/- 0.65 0.022% * 0.7288% (0.96 0.02 0.02) = 0.000% HB3 GLU- 56 - HN PHE 21 17.78 +/- 0.97 0.010% * 0.6773% (0.90 0.02 0.02) = 0.000% HB3 GLN 16 - HN PHE 21 15.76 +/- 0.19 0.024% * 0.2834% (0.37 0.02 0.02) = 0.000% HB2 PRO 112 - HN PHE 21 21.28 +/- 0.90 0.004% * 0.7184% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN PHE 21 21.99 +/- 1.30 0.003% * 0.7535% (1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HN PHE 21 19.31 +/- 0.71 0.007% * 0.2262% (0.30 0.02 0.02) = 0.000% HB2 GLU- 10 - HN PHE 21 22.16 +/- 1.50 0.003% * 0.2576% (0.34 0.02 0.02) = 0.000% HB3 CYS 123 - HN PHE 21 25.84 +/- 1.96 0.001% * 0.4580% (0.61 0.02 0.02) = 0.000% HB2 PRO 116 - HN PHE 21 27.61 +/- 3.93 0.001% * 0.2576% (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 = 0.75, residual support = 0.75: HA THR 79 - HN VAL 40 3.87 +/- 0.76 100.000% *100.0000% (0.56 0.75 0.75) = 100.000% kept Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1150 (3.84, 8.21, 118.40 ppm): 9 chemical-shift based assignments, quality = 0.212, support = 0.0192, residual support = 0.0192: HB3 SER 41 - HN GLU- 45 6.45 +/- 0.72 97.315% * 5.4811% (0.22 0.02 0.02) = 96.172% kept HB3 SER 77 - HN GLU- 45 13.77 +/- 1.36 1.344% * 4.8721% (0.20 0.02 0.02) = 1.181% HD3 PRO 86 - HN GLU- 45 16.93 +/- 1.38 0.392% * 13.9383% (0.56 0.02 0.02) = 0.985% HA LYS+ 117 - HN GLU- 45 23.11 +/- 4.45 0.104% * 22.7264% (0.91 0.02 0.02) = 0.425% HB2 SER 85 - HN GLU- 45 17.76 +/- 1.61 0.324% * 5.4811% (0.22 0.02 0.02) = 0.320% HA2 GLY 92 - HN GLU- 45 21.82 +/- 0.77 0.083% * 20.5637% (0.83 0.02 0.02) = 0.306% HD3 PRO 116 - HN GLU- 45 22.95 +/- 3.78 0.095% * 15.9263% (0.64 0.02 0.02) = 0.274% HB3 SER 88 - HN GLU- 45 20.44 +/- 2.45 0.154% * 6.1389% (0.25 0.02 0.02) = 0.170% HA2 GLY 114 - HN GLU- 45 21.55 +/- 3.18 0.190% * 4.8721% (0.20 0.02 0.02) = 0.167% Reference assignment not found: HA GLU- 45 - HN GLU- 45 Distance limit 5.50 A violated in 17 structures by 1.00 A, eliminated. Peak unassigned. Peak 1151 (0.09, 7.30, 114.60 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 5.9, residual support = 21.7: QG2 VAL 47 - HN ILE 48 3.01 +/- 0.72 91.430% * 99.9608% (0.15 5.90 21.74) = 99.996% kept QG2 VAL 47 - HZ2 TRP 51 5.12 +/- 0.39 8.570% * 0.0392% (0.02 0.02 7.36) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1152 (8.24, 8.24, 123.72 ppm): 1 diagonal assignment: * HN LEU 67 - HN LEU 67 (0.99) kept Peak 1153 (5.56, 9.25, 131.84 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 0.02, residual support = 0.02: HA LEU 67 - HN ILE 100 5.30 +/- 0.30 100.000% *100.0000% (0.52 0.02 0.02) = 100.000% kept 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 1154 (4.06, 7.40, 116.14 ppm): 5 chemical-shift based assignments, quality = 0.596, support = 0.013, residual support = 0.013: HB2 SER 49 - HN GLU- 64 10.87 +/- 0.87 48.329% * 23.2048% (0.92 0.02 0.02) = 64.909% kept HB3 SER 49 - HN GLU- 64 10.97 +/- 0.92 45.594% * 10.1311% (0.40 0.02 0.02) = 26.735% HB THR 38 - HN GLU- 64 17.49 +/- 1.17 3.069% * 25.1375% (1.00 0.02 0.02) = 4.465% HA VAL 125 - HN GLU- 64 22.28 +/- 3.94 2.185% * 24.2594% (0.96 0.02 0.02) = 3.069% HB3 SER 85 - HN GLU- 64 21.60 +/- 1.61 0.823% * 17.2671% (0.68 0.02 0.02) = 0.822% Reference assignment not found: HA LYS+ 63 - HN GLU- 64 Distance limit 5.50 A violated in 20 structures by 5.37 A, eliminated. Peak unassigned. Peak 1156 (3.43, 7.40, 116.14 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 3.03, residual support = 6.06: * HA VAL 62 - HN GLU- 64 3.76 +/- 0.44 96.989% * 98.6264% (0.64 3.03 6.06) = 99.971% kept HA ILE 48 - HN GLU- 64 7.08 +/- 0.38 2.880% * 0.9509% (0.94 0.02 0.02) = 0.029% HA VAL 40 - HN GLU- 64 12.01 +/- 1.20 0.109% * 0.2238% (0.22 0.02 0.02) = 0.000% HA VAL 80 - HN GLU- 64 15.49 +/- 1.20 0.023% * 0.1989% (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 = 0.192, support = 2.67, residual support = 8.55: HA SER 69 - HN ILE 68 4.75 +/- 0.07 52.224% * 89.3448% (0.20 2.74 8.78) = 97.305% kept HA HIS+ 98 - HN ILE 68 5.32 +/- 0.47 27.349% * 3.0385% (0.92 0.02 33.03) = 1.733% HA MET 97 - HN ILE 68 5.69 +/- 0.69 19.901% * 2.2610% (0.69 0.02 0.02) = 0.938% HA ILE 101 - HN ILE 68 10.48 +/- 0.52 0.507% * 2.1293% (0.65 0.02 0.02) = 0.023% HA ALA 33 - HN ILE 68 18.07 +/- 0.69 0.018% * 3.2264% (0.98 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1158 (4.92, 8.74, 127.82 ppm): 2 chemical-shift based assignments, quality = 0.411, support = 6.47, residual support = 141.5: O HA ILE 101 - HN ILE 101 2.91 +/- 0.02 99.850% * 99.8686% (0.41 6.47 141.45) = 100.000% kept HA HIS+ 98 - HN ILE 101 8.63 +/- 0.25 0.150% * 0.1314% (0.17 0.02 0.02) = 0.000% Reference assignment not found: HA GLN 102 - HN ILE 101 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1159 (4.73, 8.30, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.178, support = 4.79, residual support = 37.4: * O HA VAL 99 - HN VAL 99 2.94 +/- 0.00 99.899% * 95.9317% (0.18 4.79 37.43) = 99.998% kept HA LYS+ 20 - HN VAL 99 9.57 +/- 0.33 0.086% * 1.5605% (0.70 0.02 0.02) = 0.001% HA2 GLY 30 - HN VAL 99 14.42 +/- 0.53 0.007% * 1.0185% (0.45 0.02 0.02) = 0.000% HA THR 61 - HN VAL 99 15.09 +/- 0.89 0.006% * 0.6136% (0.27 0.02 0.02) = 0.000% HA THR 39 - HN VAL 99 17.50 +/- 0.51 0.002% * 0.8757% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.429, support = 3.39, residual support = 16.3: HN ILE 19 - HN LYS+ 20 4.30 +/- 0.05 26.500% * 72.0191% (0.65 5.10 24.55) = 66.396% kept * T HN MET 97 - HN LYS+ 20 4.10 +/- 0.22 35.798% * 26.7163% (0.96 1.27 1.80) = 33.272% HN PHE 21 - HN LYS+ 20 4.38 +/- 0.07 23.802% * 0.2297% (0.53 0.02 25.48) = 0.190% HN THR 96 - HN LYS+ 20 5.08 +/- 0.39 10.444% * 0.2824% (0.65 0.02 0.75) = 0.103% HN ARG+ 22 - HN LYS+ 20 6.09 +/- 0.16 3.318% * 0.3170% (0.73 0.02 0.02) = 0.037% HN LEU 17 - HN LYS+ 20 10.33 +/- 0.09 0.138% * 0.4356% (1.00 0.02 0.02) = 0.002% Reference assignment eliminated. Distance limit 5.50 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 = 0.753, support = 1.52, residual support = 3.41: O HA MET 97 - HN HIS+ 98 2.36 +/- 0.14 73.234% * 51.5476% (0.98 1.97 4.41) = 77.225% kept O HA HIS+ 98 - HN HIS+ 98 2.86 +/- 0.03 23.444% * 47.4495% (0.56 3.14 26.56) = 22.756% HA SER 69 - HN HIS+ 98 4.41 +/- 0.65 3.314% * 0.2813% (0.52 0.02 0.02) = 0.019% HA ILE 101 - HN HIS+ 98 11.75 +/- 0.18 0.005% * 0.1486% (0.28 0.02 0.02) = 0.000% HA ALA 33 - HN HIS+ 98 16.15 +/- 0.38 0.001% * 0.4794% (0.89 0.02 0.02) = 0.000% HA PRO 31 - HN HIS+ 98 13.10 +/- 0.34 0.003% * 0.0936% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1162 (3.97, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.548, support = 0.0194, residual support = 0.0194: HA1 GLY 92 - HN LYS+ 20 11.48 +/- 0.16 92.103% * 54.3287% (0.57 0.02 0.02) = 96.963% kept HA LEU 74 - HN LYS+ 20 17.75 +/- 0.77 7.020% * 18.9906% (0.20 0.02 0.02) = 2.583% HA1 GLY 114 - HN LYS+ 20 25.80 +/- 2.37 0.876% * 26.6807% (0.28 0.02 0.02) = 0.453% Distance limit 5.50 A violated in 20 structures by 5.98 A, eliminated. Peak unassigned. Peak 1163 (4.69, 8.60, 125.48 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA2 GLY 30 - HN LYS+ 20 8.60 +/- 0.29 50.343% * 8.5922% (0.34 0.02 0.02) = 33.791% HA VAL 99 - HN LYS+ 20 10.20 +/- 0.25 18.176% * 18.2910% (0.73 0.02 0.02) = 25.972% HA ASN 89 - HN LYS+ 20 11.06 +/- 2.27 19.396% * 16.2950% (0.65 0.02 0.02) = 24.690% HA GLN 16 - HN LYS+ 20 12.21 +/- 0.10 6.167% * 21.8498% (0.87 0.02 0.02) = 10.526% HA THR 39 - HN LYS+ 20 13.77 +/- 0.64 3.110% * 10.3556% (0.41 0.02 0.02) = 2.516% HA TYR 83 - HN LYS+ 20 14.90 +/- 1.02 2.041% * 10.3556% (0.41 0.02 0.02) = 1.651% HA THR 61 - HN LYS+ 20 17.43 +/- 0.92 0.766% * 14.2609% (0.57 0.02 0.02) = 0.853% Peak unassigned. Peak 1164 (9.46, 9.47, 124.72 ppm): 1 diagonal assignment: * HN HIS+ 98 - HN HIS+ 98 (0.76) kept Peak 1165 (8.76, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.221, support = 0.0108, residual support = 0.0108: T HN THR 95 - HN ARG+ 22 9.08 +/- 0.24 47.611% * 13.0483% (0.41 0.02 0.02) = 53.790% kept HN ILE 101 - HN ARG+ 22 9.56 +/- 0.37 34.910% * 8.8246% (0.28 0.02 0.02) = 26.674% HN SER 69 - HN ARG+ 22 11.40 +/- 0.71 12.662% * 7.9142% (0.25 0.02 0.02) = 8.677% HN PHE 34 - HN ARG+ 22 14.85 +/- 0.37 2.493% * 31.6685% (1.00 0.02 0.02) = 6.836% HN VAL 62 - HN ARG+ 22 16.85 +/- 1.00 1.236% * 30.6303% (0.97 0.02 0.02) = 3.277% HN GLU- 56 - HN ARG+ 22 17.13 +/- 0.88 1.089% * 7.9142% (0.25 0.02 0.02) = 0.746% Distance limit 5.50 A violated in 20 structures by 3.58 A, eliminated. Peak unassigned. Peak 1166 (8.94, 8.78, 126.61 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 3.55, residual support = 14.0: * T HN THR 96 - HN THR 95 4.47 +/- 0.07 40.420% * 98.1651% (0.98 3.55 14.01) = 99.797% kept T HN ILE 19 - HN THR 95 4.31 +/- 0.15 50.597% * 0.0968% (0.17 0.02 13.03) = 0.123% HN MET 97 - HN THR 95 6.29 +/- 0.15 5.315% * 0.2690% (0.48 0.02 0.56) = 0.036% HN PHE 21 - HN THR 95 7.76 +/- 0.19 1.481% * 0.5417% (0.96 0.02 0.02) = 0.020% T HN LEU 17 - HN THR 95 7.67 +/- 0.13 1.599% * 0.3796% (0.67 0.02 0.68) = 0.015% T HN ARG+ 22 - HN THR 95 9.08 +/- 0.24 0.588% * 0.5478% (0.97 0.02 0.02) = 0.008% 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 = 3.79, residual support = 12.4: * HN LYS+ 44 - HN LEU 43 2.49 +/- 0.11 99.999% * 99.6435% (0.54 3.79 12.37) = 100.000% kept HN LEU 90 - HN LEU 43 16.97 +/- 1.14 0.001% * 0.3565% (0.36 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1168 (7.30, 7.32, 122.31 ppm): 1 diagonal assignment: * HN VAL 47 - HN VAL 47 (0.53) kept Peak 1169 (8.73, 7.81, 122.18 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 2.31, residual support = 9.76: * T HN GLU- 56 - HN LYS+ 55 2.99 +/- 0.54 99.953% * 98.6868% (0.94 2.31 9.76) = 100.000% kept HN ILE 101 - HN LYS+ 55 12.14 +/- 0.46 0.033% * 0.8335% (0.92 0.02 0.02) = 0.000% T HN VAL 62 - HN LYS+ 55 14.67 +/- 0.65 0.013% * 0.2010% (0.22 0.02 0.02) = 0.000% HN VAL 40 - HN LYS+ 55 21.88 +/- 0.52 0.001% * 0.2787% (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 = 1.5, residual support = 12.6: HA LYS+ 44 - HN VAL 47 3.15 +/- 0.12 99.934% * 95.5038% (0.25 1.50 12.61) = 99.998% kept HA1 GLY 30 - HN VAL 47 11.35 +/- 0.65 0.051% * 3.7083% (0.73 0.02 0.02) = 0.002% HA1 GLY 26 - HN VAL 47 13.85 +/- 0.88 0.015% * 0.7879% (0.15 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 48 - HN VAL 47 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1171 (3.70, 7.79, 118.77 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 0.0177, residual support = 0.0177: HB2 TRP 51 - HN THR 46 6.78 +/- 0.47 83.446% * 28.4276% (1.00 0.02 0.02) = 88.456% kept HD2 PRO 52 - HN THR 46 8.98 +/- 0.48 15.997% * 18.4309% (0.65 0.02 0.02) = 10.994% HA LYS+ 81 - HN THR 46 18.04 +/- 0.59 0.262% * 28.4276% (1.00 0.02 0.02) = 0.278% HB3 SER 69 - HN THR 46 17.89 +/- 1.07 0.295% * 24.7138% (0.87 0.02 0.02) = 0.272% Distance limit 5.50 A violated in 20 structures by 1.28 A, eliminated. Peak unassigned. Peak 1172 (9.29, 8.02, 117.84 ppm): 2 chemical-shift based assignments, quality = 0.743, support = 0.0154, residual support = 0.0154: HN LEU 23 - HN SER 27 6.05 +/- 0.59 72.653% * 55.4779% (0.97 0.02 0.02) = 76.801% kept HN ILE 29 - HN SER 27 7.17 +/- 0.41 27.347% * 44.5221% (0.78 0.02 0.02) = 23.199% Distance limit 5.50 A violated in 17 structures by 0.61 A, eliminated. Peak unassigned. Peak 1173 (5.97, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.02, residual support = 0.02: HA ASP- 28 - HN LEU 23 3.81 +/- 0.30 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept 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 1174 (5.18, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.339, support = 0.806, residual support = 0.806: HA ARG+ 22 - HN ILE 29 4.65 +/- 0.52 100.000% *100.0000% (0.34 0.81 0.81) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1175 (4.72, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1176 (3.88, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1177 (3.47, 7.90, 118.11 ppm): 5 chemical-shift based assignments, quality = 0.339, support = 3.81, residual support = 11.2: HA VAL 40 - HN LYS+ 44 3.88 +/- 0.42 99.468% * 96.6358% (0.34 3.81 11.17) = 99.997% kept HA VAL 80 - HN LYS+ 44 9.81 +/- 0.48 0.441% * 0.5551% (0.37 0.02 0.02) = 0.003% HD3 PRO 31 - HN LYS+ 44 15.02 +/- 0.56 0.035% * 0.9805% (0.66 0.02 0.02) = 0.000% HA1 GLY 30 - HN LYS+ 44 14.31 +/- 0.57 0.047% * 0.6573% (0.44 0.02 0.02) = 0.000% HA1 GLY 71 - HN LYS+ 44 18.67 +/- 1.29 0.010% * 1.1713% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1178 (7.40, 8.74, 120.07 ppm): 2 chemical-shift based assignments, quality = 0.765, support = 2.54, residual support = 6.05: HN GLU- 64 - HN VAL 62 4.40 +/- 0.40 52.023% * 99.8598% (0.77 2.55 6.06) = 99.871% kept HN THR 61 - HN VAL 62 4.43 +/- 0.01 47.977% * 0.1402% (0.14 0.02 25.34) = 0.129% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1179 (8.24, 8.24, 118.99 ppm): 2 diagonal assignments: HN LYS+ 81 - HN LYS+ 81 (0.87) kept HN THR 106 - HN THR 106 (0.56) Peak 1180 (3.43, 8.24, 118.99 ppm): 8 chemical-shift based assignments, quality = 0.175, support = 5.23, residual support = 23.5: O HA VAL 80 - HN LYS+ 81 3.57 +/- 0.03 99.239% * 93.5445% (0.17 5.23 23.47) = 99.996% kept HA VAL 40 - HN LYS+ 81 8.23 +/- 0.59 0.729% * 0.4025% (0.20 0.02 0.02) = 0.003% HA VAL 62 - HN LYS+ 81 15.10 +/- 0.95 0.019% * 1.1697% (0.57 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 81 18.78 +/- 0.71 0.005% * 1.7104% (0.84 0.02 0.02) = 0.000% HA ILE 48 - HN THR 106 19.31 +/- 1.82 0.005% * 1.4908% (0.73 0.02 0.02) = 0.000% HA VAL 62 - HN THR 106 20.94 +/- 2.30 0.003% * 1.0195% (0.50 0.02 0.02) = 0.000% HA VAL 40 - HN THR 106 27.19 +/- 2.05 0.001% * 0.3509% (0.17 0.02 0.02) = 0.000% HA VAL 80 - HN THR 106 29.44 +/- 2.06 0.000% * 0.3119% (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): 8 chemical-shift based assignments, quality = 0.738, support = 4.1, residual support = 23.7: HB3 ASP- 82 - HN LYS+ 81 4.73 +/- 0.13 94.859% * 96.6742% (0.74 4.10 23.67) = 99.971% kept HB3 ASP- 36 - HN LYS+ 81 8.68 +/- 1.54 4.827% * 0.5216% (0.82 0.02 0.02) = 0.027% HE2 LYS+ 120 - HN LYS+ 81 17.66 +/- 4.80 0.217% * 0.4719% (0.74 0.02 0.02) = 0.001% HA1 GLY 58 - HN THR 106 16.60 +/- 1.53 0.075% * 0.4914% (0.77 0.02 0.02) = 0.000% HE2 LYS+ 120 - HN THR 106 24.10 +/- 4.24 0.015% * 0.4113% (0.64 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 81 23.69 +/- 0.80 0.006% * 0.5637% (0.88 0.02 0.02) = 0.000% HB3 ASP- 82 - HN THR 106 30.15 +/- 2.83 0.002% * 0.4113% (0.64 0.02 0.02) = 0.000% HB3 ASP- 36 - HN THR 106 37.57 +/- 1.84 0.000% * 0.4546% (0.71 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 = 4.97, residual support = 63.8: HG3 LYS+ 81 - HN LYS+ 81 3.82 +/- 0.85 79.205% * 97.1315% (0.84 4.97 63.82) = 99.974% kept HG2 LYS+ 78 - HN LYS+ 81 6.00 +/- 0.45 8.630% * 0.1408% (0.30 0.02 0.02) = 0.016% QG2 THR 39 - HN LYS+ 81 6.64 +/- 1.30 9.166% * 0.0817% (0.17 0.02 0.02) = 0.010% HB3 LEU 17 - HN LYS+ 81 13.43 +/- 1.50 0.078% * 0.3581% (0.77 0.02 0.02) = 0.000% QG2 THR 39 - HN GLU- 45 7.61 +/- 1.18 2.724% * 0.0054% (0.01 0.02 0.02) = 0.000% QB ALA 11 - HN LYS+ 81 18.07 +/- 2.00 0.013% * 0.2670% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LYS+ 81 18.13 +/- 1.15 0.010% * 0.2836% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLU- 45 12.96 +/- 0.70 0.079% * 0.0188% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LYS+ 81 21.64 +/- 1.23 0.004% * 0.3905% (0.84 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 106 22.44 +/- 2.31 0.004% * 0.2492% (0.53 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 45 16.59 +/- 1.04 0.019% * 0.0259% (0.06 0.02 0.02) = 0.000% HB3 LEU 17 - HN GLU- 45 16.81 +/- 0.75 0.017% * 0.0237% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 45 17.16 +/- 1.24 0.012% * 0.0259% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN GLU- 45 15.51 +/- 0.88 0.030% * 0.0093% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 106 29.02 +/- 1.51 0.001% * 0.1809% (0.39 0.02 0.02) = 0.000% QB ALA 11 - HN GLU- 45 20.23 +/- 1.26 0.006% * 0.0177% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HN THR 106 26.02 +/- 2.27 0.001% * 0.0521% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN THR 106 29.36 +/- 2.72 0.001% * 0.0898% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN THR 106 35.29 +/- 2.54 0.000% * 0.2492% (0.53 0.02 0.02) = 0.000% HB3 LEU 17 - HN THR 106 36.89 +/- 1.46 0.000% * 0.2285% (0.49 0.02 0.02) = 0.000% QB ALA 11 - HN THR 106 38.16 +/- 1.42 0.000% * 0.1704% (0.36 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 = 4.97, residual support = 63.8: HG2 LYS+ 81 - HN LYS+ 81 3.62 +/- 0.91 94.025% * 97.1716% (0.88 4.97 63.82) = 99.992% kept QB ALA 103 - HN THR 106 6.44 +/- 0.47 5.486% * 0.1128% (0.25 0.02 0.02) = 0.007% HB3 LEU 74 - HN LYS+ 81 11.82 +/- 0.95 0.155% * 0.3538% (0.79 0.02 0.02) = 0.001% HG13 ILE 101 - HN THR 106 15.22 +/- 1.37 0.033% * 0.2517% (0.56 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN GLU- 45 11.58 +/- 1.31 0.171% * 0.0190% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LYS+ 81 19.33 +/- 1.06 0.007% * 0.2864% (0.64 0.02 0.02) = 0.000% HG13 ILE 101 - HN GLU- 45 14.53 +/- 0.98 0.043% * 0.0262% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN THR 106 20.06 +/- 1.27 0.006% * 0.1828% (0.41 0.02 0.02) = 0.000% HG13 ILE 101 - HN LYS+ 81 23.56 +/- 0.78 0.002% * 0.3945% (0.88 0.02 0.02) = 0.000% HB3 LEU 74 - HN THR 106 22.87 +/- 1.79 0.003% * 0.2257% (0.51 0.02 0.02) = 0.000% HB3 LEU 74 - HN GLU- 45 16.19 +/- 1.03 0.022% * 0.0235% (0.05 0.02 0.02) = 0.000% QB ALA 103 - HN LYS+ 81 23.74 +/- 1.01 0.002% * 0.1768% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN GLU- 45 17.10 +/- 1.24 0.012% * 0.0259% (0.06 0.02 0.02) = 0.000% QB ALA 103 - HN GLU- 45 16.20 +/- 1.12 0.021% * 0.0117% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN GLU- 45 18.01 +/- 0.51 0.010% * 0.0190% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN LYS+ 81 30.81 +/- 0.78 0.000% * 0.2864% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN THR 106 32.19 +/- 1.28 0.000% * 0.1828% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN THR 106 35.09 +/- 2.42 0.000% * 0.2495% (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): 33 chemical-shift based assignments, quality = 0.674, support = 2.08, residual support = 4.68: O HA SER 88 - HN ASN 89 2.75 +/- 0.52 97.188% * 83.4446% (0.67 2.08 4.68) = 99.979% kept HA ALA 91 - HN ASN 89 7.23 +/- 0.70 0.795% * 0.9372% (0.79 0.02 0.02) = 0.009% HA ALA 91 - HN GLN 16 6.96 +/- 0.59 0.722% * 0.6788% (0.57 0.02 0.02) = 0.006% HA THR 95 - HN ASN 89 7.35 +/- 1.60 1.067% * 0.3254% (0.27 0.02 0.02) = 0.004% HA ALA 37 - HN ASN 89 11.85 +/- 1.53 0.040% * 1.1473% (0.96 0.02 0.02) = 0.001% HA ALA 91 - HN GLU- 12 9.82 +/- 1.34 0.107% * 0.1406% (0.12 0.02 0.02) = 0.000% HA SER 88 - HN GLN 16 12.57 +/- 0.69 0.017% * 0.5823% (0.49 0.02 0.02) = 0.000% HA THR 95 - HN GLN 16 11.22 +/- 0.37 0.036% * 0.2357% (0.20 0.02 0.02) = 0.000% HA ALA 37 - HN GLN 16 15.70 +/- 0.89 0.005% * 0.8310% (0.70 0.02 0.02) = 0.000% HA ALA 37 - HN GLU- 12 15.43 +/- 2.25 0.007% * 0.1721% (0.14 0.02 0.02) = 0.000% HA SER 88 - HN GLU- 12 15.33 +/- 1.84 0.006% * 0.1206% (0.10 0.02 0.02) = 0.000% HA TRP 51 - HN GLN 16 20.80 +/- 0.70 0.001% * 0.8459% (0.71 0.02 0.02) = 0.000% HA SER 27 - HN ASN 89 23.28 +/- 1.61 0.001% * 1.1296% (0.95 0.02 0.02) = 0.000% HA SER 27 - HN GLN 16 21.73 +/- 0.56 0.001% * 0.8181% (0.69 0.02 0.02) = 0.000% HA TRP 51 - HN ASN 89 22.95 +/- 1.13 0.000% * 1.1679% (0.98 0.02 0.02) = 0.000% HA2 GLY 26 - HN ASN 89 24.24 +/- 1.46 0.000% * 0.9372% (0.79 0.02 0.02) = 0.000% HA2 GLY 26 - HN GLN 16 23.78 +/- 0.76 0.000% * 0.6788% (0.57 0.02 0.02) = 0.000% HA THR 95 - HN GLU- 12 15.47 +/- 1.22 0.005% * 0.0488% (0.04 0.02 0.02) = 0.000% HB THR 61 - HN ASN 89 27.16 +/- 1.00 0.000% * 1.0497% (0.88 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASN 89 27.51 +/- 2.06 0.000% * 1.1705% (0.98 0.02 0.02) = 0.000% HB THR 61 - HN GLN 16 28.74 +/- 0.82 0.000% * 0.7603% (0.64 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLN 16 29.92 +/- 1.24 0.000% * 0.8478% (0.71 0.02 0.02) = 0.000% HA TRP 51 - HN GLU- 12 24.12 +/- 1.09 0.000% * 0.1752% (0.15 0.02 0.02) = 0.000% HA ASN 57 - HN ASN 89 30.11 +/- 1.70 0.000% * 0.3613% (0.30 0.02 0.02) = 0.000% HA ASN 57 - HN GLN 16 29.43 +/- 1.92 0.000% * 0.2617% (0.22 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 12 26.47 +/- 1.22 0.000% * 0.1695% (0.14 0.02 0.02) = 0.000% HA2 GLY 26 - HN GLU- 12 28.29 +/- 1.12 0.000% * 0.1406% (0.12 0.02 0.02) = 0.000% HB THR 61 - HN GLU- 12 30.84 +/- 1.62 0.000% * 0.1575% (0.13 0.02 0.02) = 0.000% HA PRO 104 - HN ASN 89 34.16 +/- 1.76 0.000% * 0.2316% (0.19 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLU- 12 32.71 +/- 1.68 0.000% * 0.1756% (0.15 0.02 0.02) = 0.000% HA PRO 104 - HN GLN 16 37.41 +/- 0.69 0.000% * 0.1678% (0.14 0.02 0.02) = 0.000% HA ASN 57 - HN GLU- 12 32.40 +/- 2.39 0.000% * 0.0542% (0.05 0.02 0.02) = 0.000% HA PRO 104 - HN GLU- 12 40.84 +/- 1.15 0.000% * 0.0347% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1186 (8.30, 8.29, 124.59 ppm): 1 diagonal assignment: HN ALA 91 - HN ALA 91 (0.91) kept Peak 1187 (7.32, 8.96, 124.53 ppm): 21 chemical-shift based assignments, quality = 0.202, support = 2.58, residual support = 25.5: QD PHE 34 - HN ILE 19 3.33 +/- 0.48 43.249% * 62.1321% (0.32 4.08 40.32) = 63.164% kept QE PHE 34 - HN ILE 19 3.13 +/- 0.68 50.008% * 31.3040% (0.17 3.90 40.32) = 36.798% HZ PHE 34 - HN ILE 19 5.12 +/- 1.01 5.730% * 0.1607% (0.17 0.02 40.32) = 0.022% QD PHE 34 - HN LEU 17 6.74 +/- 0.49 0.641% * 0.8811% (0.92 0.02 0.25) = 0.013% QE PHE 34 - HN LEU 17 8.26 +/- 0.69 0.162% * 0.4646% (0.49 0.02 0.25) = 0.002% HZ PHE 34 - HN LEU 17 10.28 +/- 0.84 0.042% * 0.4646% (0.49 0.02 0.25) = 0.000% HN VAL 47 - HN ILE 19 10.74 +/- 0.55 0.037% * 0.3185% (0.33 0.02 0.02) = 0.000% QD PHE 34 - HN THR 96 10.73 +/- 0.33 0.034% * 0.1726% (0.18 0.02 0.02) = 0.000% HN ARG+ 84 - HN THR 96 12.90 +/- 1.18 0.018% * 0.1833% (0.19 0.02 0.02) = 0.000% QE PHE 34 - HN THR 96 10.77 +/- 0.76 0.030% * 0.0910% (0.10 0.02 0.02) = 0.000% HN ARG+ 84 - HN LEU 17 18.05 +/- 1.27 0.002% * 0.9356% (0.98 0.02 0.02) = 0.000% HN VAL 47 - HN LEU 17 17.63 +/- 0.57 0.002% * 0.9211% (0.96 0.02 0.02) = 0.000% HN ARG+ 84 - HN ILE 19 15.61 +/- 1.15 0.005% * 0.3235% (0.34 0.02 0.02) = 0.000% HN ILE 48 - HN ILE 19 13.14 +/- 0.52 0.011% * 0.1480% (0.15 0.02 0.02) = 0.000% HN VAL 47 - HN THR 96 14.74 +/- 0.55 0.006% * 0.1804% (0.19 0.02 0.02) = 0.000% HZ PHE 34 - HN THR 96 13.05 +/- 0.99 0.010% * 0.0910% (0.10 0.02 0.02) = 0.000% HZ2 TRP 51 - HN ILE 19 15.42 +/- 0.41 0.004% * 0.1607% (0.17 0.02 0.02) = 0.000% HN ILE 48 - HN LEU 17 19.85 +/- 0.54 0.001% * 0.4279% (0.45 0.02 0.02) = 0.000% HZ2 TRP 51 - HN THR 96 16.46 +/- 0.63 0.003% * 0.0910% (0.10 0.02 0.02) = 0.000% HZ2 TRP 51 - HN LEU 17 22.60 +/- 0.43 0.000% * 0.4646% (0.49 0.02 0.02) = 0.000% HN ILE 48 - HN THR 96 17.11 +/- 0.60 0.002% * 0.0838% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1188 (4.91, 8.96, 124.53 ppm): 3 chemical-shift based assignments, quality = 0.0628, support = 4.99, residual support = 88.3: O HA ILE 19 - HN ILE 19 2.94 +/- 0.00 97.957% * 98.6904% (0.06 4.99 88.31) = 99.994% kept HA ILE 19 - HN THR 96 5.71 +/- 0.24 1.879% * 0.2087% (0.03 0.02 0.02) = 0.004% HA ILE 19 - HN LEU 17 8.53 +/- 0.07 0.163% * 1.1008% (0.17 0.02 0.15) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1189 (4.36, 8.96, 124.53 ppm): 24 chemical-shift based assignments, quality = 0.301, support = 0.0134, residual support = 0.5: HA ALA 91 - HN LEU 17 7.42 +/- 0.41 45.552% * 4.9117% (0.45 0.02 0.74) = 67.223% kept HA SER 88 - HN LEU 17 10.55 +/- 1.13 7.574% * 3.7370% (0.34 0.02 0.02) = 8.504% HA ALA 37 - HN LEU 17 11.88 +/- 0.89 3.093% * 7.9553% (0.72 0.02 0.02) = 7.394% HA SER 88 - HN THR 96 8.58 +/- 1.48 25.382% * 0.7086% (0.06 0.02 0.02) = 5.404% HA ALA 37 - HN ILE 19 12.20 +/- 1.25 2.957% * 2.8561% (0.26 0.02 0.02) = 2.537% HA TRP 51 - HN ILE 19 12.72 +/- 0.68 1.948% * 3.4118% (0.31 0.02 0.02) = 1.997% HA SER 88 - HN ILE 19 11.86 +/- 1.30 3.422% * 1.3416% (0.12 0.02 0.02) = 1.379% HA ALA 91 - HN ILE 19 12.18 +/- 0.16 2.354% * 1.7634% (0.16 0.02 0.02) = 1.247% HA ALA 91 - HN THR 96 11.19 +/- 0.24 4.053% * 0.9313% (0.08 0.02 0.02) = 1.134% HA2 GLY 26 - HN ILE 19 16.46 +/- 0.73 0.410% * 3.9245% (0.36 0.02 0.02) = 0.484% HA TRP 51 - HN LEU 17 19.41 +/- 0.67 0.149% * 9.5031% (0.87 0.02 0.02) = 0.426% HA SER 27 - HN ILE 19 15.78 +/- 0.40 0.503% * 2.7017% (0.25 0.02 0.02) = 0.408% HA SER 27 - HN THR 96 14.83 +/- 0.64 0.746% * 1.4269% (0.13 0.02 0.02) = 0.320% HA2 GLY 26 - HN THR 96 15.88 +/- 0.76 0.509% * 2.0727% (0.19 0.02 0.02) = 0.317% HA ALA 37 - HN THR 96 16.30 +/- 1.41 0.457% * 1.5085% (0.14 0.02 0.02) = 0.207% HA TRP 51 - HN THR 96 17.01 +/- 0.66 0.333% * 1.8019% (0.16 0.02 0.02) = 0.180% HA2 GLY 26 - HN LEU 17 23.06 +/- 0.65 0.053% * 10.9312% (1.00 0.02 0.02) = 0.173% HA SER 27 - HN LEU 17 21.64 +/- 0.49 0.075% * 7.5254% (0.69 0.02 0.02) = 0.170% HB THR 61 - HN ILE 19 19.66 +/- 0.84 0.145% * 3.8984% (0.36 0.02 0.02) = 0.170% HA LYS+ 60 - HN ILE 19 20.50 +/- 1.27 0.116% * 3.2853% (0.30 0.02 0.02) = 0.114% HB THR 61 - HN LEU 17 25.91 +/- 0.89 0.027% * 10.8585% (0.99 0.02 0.02) = 0.089% HA LYS+ 60 - HN LEU 17 27.27 +/- 1.32 0.020% * 9.1508% (0.83 0.02 0.02) = 0.055% HA LYS+ 60 - HN THR 96 22.44 +/- 1.61 0.071% * 1.7351% (0.16 0.02 0.02) = 0.037% HB THR 61 - HN THR 96 23.34 +/- 0.98 0.051% * 2.0590% (0.19 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 20 structures by 1.92 A, eliminated. Peak unassigned. Peak 1190 (8.30, 8.30, 121.53 ppm): 1 diagonal assignment: HN VAL 99 - HN VAL 99 (0.63) kept Peak 1191 (1.35, 8.30, 121.53 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 1.73, residual support = 21.4: HG3 ARG+ 22 - HN VAL 99 4.99 +/- 0.89 98.640% * 96.2673% (0.69 1.73 21.39) = 99.990% kept HB3 LYS+ 20 - HN VAL 99 10.82 +/- 0.41 1.240% * 0.7021% (0.43 0.02 0.02) = 0.009% HB3 LEU 17 - HN VAL 99 18.53 +/- 0.34 0.049% * 0.9691% (0.60 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN VAL 99 22.00 +/- 1.12 0.020% * 1.1147% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN VAL 99 19.53 +/- 0.70 0.037% * 0.2971% (0.18 0.02 0.02) = 0.000% QB ALA 11 - HN VAL 99 22.86 +/- 1.14 0.014% * 0.6496% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1192 (1.21, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.597, support = 4.32, residual support = 25.9: HG12 ILE 100 - HN VAL 99 4.78 +/- 0.56 94.982% * 99.3672% (0.60 4.32 25.88) = 99.966% kept HB2 LEU 67 - HN VAL 99 8.42 +/- 0.81 5.018% * 0.6328% (0.82 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1193 (1.12, 8.25, 118.98 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 2.65, residual support = 7.85: QG2 THR 79 - HN LYS+ 81 2.18 +/- 0.68 99.709% * 90.4995% (0.34 2.65 7.85) = 99.995% kept HD3 LYS+ 111 - HN THR 106 12.27 +/- 1.61 0.240% * 1.5083% (0.75 0.02 0.02) = 0.004% QG2 THR 61 - HN THR 106 14.72 +/- 2.34 0.041% * 1.9736% (0.99 0.02 0.02) = 0.001% QG2 THR 61 - HN LYS+ 81 17.81 +/- 0.95 0.002% * 1.2984% (0.65 0.02 0.02) = 0.000% QB ALA 33 - HN LYS+ 81 14.33 +/- 0.99 0.005% * 0.2274% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LYS+ 81 19.45 +/- 1.33 0.001% * 0.8399% (0.42 0.02 0.02) = 0.000% QG2 THR 79 - HN THR 106 26.22 +/- 2.31 0.001% * 1.0384% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 81 21.08 +/- 1.12 0.001% * 0.9922% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 106 32.62 +/- 1.66 0.000% * 1.2767% (0.64 0.02 0.02) = 0.000% QB ALA 33 - HN THR 106 31.26 +/- 1.15 0.000% * 0.3456% (0.17 0.02 0.02) = 0.000% 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 = 0.331, support = 0.0194, residual support = 0.0194: HA ASN 15 - HN LYS+ 81 19.38 +/- 1.27 97.953% * 39.6813% (0.34 0.02 0.02) = 96.922% kept HA ASN 15 - HN THR 106 37.32 +/- 1.35 2.047% * 60.3187% (0.52 0.02 0.02) = 3.078% Distance limit 5.50 A violated in 20 structures by 13.88 A, eliminated. Peak unassigned. Peak 1196 (1.38, 8.34, 121.70 ppm): 26 chemical-shift based assignments, quality = 0.0341, support = 3.55, residual support = 17.5: HG13 ILE 100 - HN VAL 99 5.97 +/- 0.60 22.277% * 64.9664% (0.05 5.25 25.88) = 67.552% kept HG3 ARG+ 22 - HN VAL 99 4.99 +/- 0.89 53.465% * 12.6735% (0.03 1.73 21.39) = 31.627% HG13 ILE 68 - HN VAL 99 6.37 +/- 0.56 15.410% * 0.6577% (0.13 0.02 0.02) = 0.473% HG13 ILE 100 - HN GLU- 109 10.70 +/- 2.89 4.490% * 1.0503% (0.21 0.02 0.02) = 0.220% HG13 ILE 68 - HN GLU- 109 12.36 +/- 2.09 0.483% * 2.7924% (0.57 0.02 0.02) = 0.063% HD3 LYS+ 20 - HN VAL 99 9.60 +/- 0.80 1.412% * 0.4786% (0.10 0.02 0.02) = 0.032% HG LEU 67 - HN VAL 99 9.50 +/- 0.65 1.494% * 0.2248% (0.05 0.02 0.02) = 0.016% HB3 LYS+ 20 - HN VAL 99 10.82 +/- 0.41 0.598% * 0.3208% (0.07 0.02 0.02) = 0.009% QB ALA 93 - HN VAL 99 13.59 +/- 0.23 0.150% * 0.2474% (0.05 0.02 0.02) = 0.002% HG LEU 67 - HN GLU- 109 17.85 +/- 1.68 0.037% * 0.9546% (0.19 0.02 0.02) = 0.002% QG2 THR 39 - HN VAL 99 16.41 +/- 0.73 0.049% * 0.6361% (0.13 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN GLU- 109 19.83 +/- 3.05 0.026% * 0.6231% (0.13 0.02 0.02) = 0.001% QG2 THR 39 - HN GLU- 109 23.66 +/- 1.01 0.006% * 2.7008% (0.55 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN GLU- 109 24.15 +/- 1.24 0.005% * 2.3376% (0.48 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN VAL 99 19.53 +/- 0.70 0.018% * 0.5506% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN GLU- 109 25.64 +/- 2.74 0.004% * 2.0322% (0.41 0.02 0.02) = 0.000% HB3 LEU 17 - HN VAL 99 18.53 +/- 0.34 0.023% * 0.2034% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLU- 109 26.78 +/- 2.39 0.003% * 1.3622% (0.28 0.02 0.02) = 0.000% QB ALA 93 - HN GLU- 109 26.60 +/- 2.27 0.003% * 1.0503% (0.21 0.02 0.02) = 0.000% QB ALA 37 - HN VAL 99 18.69 +/- 1.26 0.025% * 0.1304% (0.03 0.02 0.02) = 0.000% QB ALA 11 - HN VAL 99 22.86 +/- 1.14 0.007% * 0.3468% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN VAL 99 22.00 +/- 1.12 0.009% * 0.1468% (0.03 0.02 0.02) = 0.000% QB ALA 37 - HN GLU- 109 27.56 +/- 1.37 0.002% * 0.5538% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 109 30.07 +/- 1.44 0.001% * 0.6231% (0.13 0.02 0.02) = 0.000% QB ALA 11 - HN GLU- 109 35.27 +/- 2.04 0.001% * 1.4724% (0.30 0.02 0.02) = 0.000% HB3 LEU 17 - HN GLU- 109 32.88 +/- 1.94 0.001% * 0.8638% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 17 structures by 0.56 A, eliminated. Peak unassigned. Peak 1197 (4.78, 8.06, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 2.53, residual support = 8.87: O HA ASN 15 - HN ASN 15 2.90 +/- 0.01 99.999% * 98.6572% (0.99 2.53 8.87) = 100.000% kept HA LEU 23 - HN ASN 15 22.65 +/- 0.22 0.000% * 0.2951% (0.37 0.02 0.02) = 0.000% HA LEU 23 - HN MET 118 26.81 +/- 2.13 0.000% * 0.2877% (0.37 0.02 0.02) = 0.000% HA ASN 15 - HN MET 118 35.57 +/- 3.19 0.000% * 0.7599% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1198 (4.42, 8.06, 119.92 ppm): 22 chemical-shift based assignments, quality = 0.0802, support = 0.927, residual support = 3.66: O HA MET 118 - HN MET 118 2.64 +/- 0.28 80.122% * 16.2945% (0.15 1.74 6.86) = 53.357% kept O HA HIS+ 14 - HN ASN 15 3.49 +/- 0.07 16.326% * 69.7443% (0.83 1.34 4.27) = 46.536% HA PRO 116 - HN MET 118 5.25 +/- 1.00 3.505% * 0.7375% (0.59 0.02 0.02) = 0.106% HA PRO 112 - HN MET 118 11.63 +/- 1.60 0.026% * 0.6397% (0.51 0.02 0.02) = 0.001% HA LYS+ 66 - HN MET 118 14.36 +/- 2.45 0.006% * 1.1918% (0.95 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 118 14.57 +/- 1.75 0.006% * 0.9736% (0.78 0.02 0.02) = 0.000% HA THR 95 - HN ASN 15 12.63 +/- 0.12 0.007% * 0.3110% (0.25 0.02 0.02) = 0.000% HA PRO 86 - HN ASN 15 18.94 +/- 1.74 0.001% * 0.8567% (0.69 0.02 0.02) = 0.000% HA PRO 104 - HN MET 118 22.73 +/- 3.65 0.001% * 0.4148% (0.33 0.02 0.02) = 0.000% HA PRO 86 - HN MET 118 25.06 +/- 3.08 0.000% * 0.8352% (0.67 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASN 15 26.09 +/- 0.60 0.000% * 1.2224% (0.98 0.02 0.02) = 0.000% HB THR 24 - HN ASN 15 25.99 +/- 1.13 0.000% * 0.9531% (0.76 0.02 0.02) = 0.000% HB THR 24 - HN MET 118 28.69 +/- 1.94 0.000% * 0.9292% (0.74 0.02 0.02) = 0.000% HA LYS+ 111 - HN ASN 15 32.56 +/- 1.31 0.000% * 0.9986% (0.80 0.02 0.02) = 0.000% HA ASN 57 - HN MET 118 28.11 +/- 3.50 0.000% * 0.2707% (0.22 0.02 0.02) = 0.000% HA THR 95 - HN MET 118 28.60 +/- 2.84 0.000% * 0.3032% (0.24 0.02 0.02) = 0.000% HA ASN 57 - HN ASN 15 28.47 +/- 1.97 0.000% * 0.2777% (0.22 0.02 0.02) = 0.000% HA HIS+ 14 - HN MET 118 36.70 +/- 3.44 0.000% * 1.0156% (0.81 0.02 0.02) = 0.000% HA PRO 112 - HN ASN 15 34.58 +/- 0.76 0.000% * 0.6561% (0.53 0.02 0.02) = 0.000% HA PRO 116 - HN ASN 15 37.37 +/- 3.41 0.000% * 0.7564% (0.61 0.02 0.02) = 0.000% HA PRO 104 - HN ASN 15 37.30 +/- 0.76 0.000% * 0.4254% (0.34 0.02 0.02) = 0.000% HA MET 118 - HN ASN 15 36.58 +/- 3.58 0.000% * 0.1924% (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 1199 (4.20, 8.06, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 1.05, residual support = 1.05: HA GLU- 12 - HN ASN 15 4.85 +/- 0.53 96.193% * 82.8546% (0.45 1.06 1.06) = 99.961% kept HA GLU- 109 - HN MET 118 17.81 +/- 3.84 3.478% * 0.6757% (0.19 0.02 0.02) = 0.029% HA ASP- 82 - HN MET 118 17.32 +/- 4.39 0.184% * 3.0622% (0.87 0.02 0.02) = 0.007% HA VAL 73 - HN MET 118 15.68 +/- 1.56 0.120% * 1.4037% (0.40 0.02 0.02) = 0.002% HA ASP- 82 - HN ASN 15 24.07 +/- 1.28 0.008% * 3.1409% (0.90 0.02 0.02) = 0.000% HB3 SER 49 - HN ASN 15 25.08 +/- 0.56 0.006% * 2.6326% (0.75 0.02 0.02) = 0.000% HB3 SER 49 - HN MET 118 26.37 +/- 3.82 0.006% * 2.5666% (0.73 0.02 0.02) = 0.000% HA VAL 73 - HN ASN 15 28.30 +/- 0.62 0.003% * 1.4398% (0.41 0.02 0.02) = 0.000% HA GLU- 12 - HN MET 118 37.46 +/- 3.52 0.001% * 1.5308% (0.44 0.02 0.02) = 0.000% HA GLU- 109 - HN ASN 15 37.21 +/- 2.59 0.001% * 0.6931% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1200 (2.00, 8.06, 119.92 ppm): 30 chemical-shift based assignments, quality = 0.779, support = 2.4, residual support = 6.86: O HB3 MET 118 - HN MET 118 2.69 +/- 0.44 87.901% * 87.2174% (0.78 2.40 6.86) = 99.885% kept HB2 HIS+ 14 - HN ASN 15 4.04 +/- 0.34 11.340% * 0.7448% (0.80 0.02 4.27) = 0.110% HB2 GLU- 18 - HN ASN 15 7.44 +/- 0.14 0.265% * 0.6389% (0.69 0.02 9.91) = 0.002% HG2 PRO 116 - HN MET 118 7.37 +/- 0.94 0.332% * 0.4066% (0.44 0.02 0.02) = 0.002% HG3 PRO 112 - HN MET 118 11.63 +/- 1.58 0.026% * 0.6585% (0.71 0.02 0.02) = 0.000% HB3 GLU- 10 - HN ASN 15 9.99 +/- 0.97 0.055% * 0.1841% (0.20 0.02 0.02) = 0.000% HG2 PRO 112 - HN MET 118 12.25 +/- 1.39 0.017% * 0.4813% (0.52 0.02 0.02) = 0.000% HB3 PRO 31 - HN ASN 15 10.43 +/- 0.44 0.032% * 0.2319% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN MET 118 18.89 +/- 4.62 0.006% * 0.6930% (0.74 0.02 0.02) = 0.000% HB3 GLU- 75 - HN MET 118 12.45 +/- 1.67 0.017% * 0.2122% (0.23 0.02 0.02) = 0.000% HG2 PRO 86 - HN ASN 15 17.97 +/- 1.92 0.002% * 0.8068% (0.87 0.02 0.02) = 0.000% HB VAL 73 - HN MET 118 14.38 +/- 1.56 0.006% * 0.2019% (0.22 0.02 0.02) = 0.000% HB3 GLU- 107 - HN MET 118 21.65 +/- 4.18 0.001% * 0.3728% (0.40 0.02 0.02) = 0.000% HG2 PRO 86 - HN MET 118 24.74 +/- 2.81 0.000% * 0.7866% (0.84 0.02 0.02) = 0.000% HG3 PRO 104 - HN MET 118 25.07 +/- 4.38 0.000% * 0.2521% (0.27 0.02 0.02) = 0.000% HB2 GLU- 18 - HN MET 118 31.68 +/- 3.02 0.000% * 0.6229% (0.67 0.02 0.02) = 0.000% HG3 PRO 112 - HN ASN 15 31.44 +/- 0.94 0.000% * 0.6754% (0.73 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 15 31.11 +/- 0.72 0.000% * 0.4937% (0.53 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 15 29.35 +/- 0.69 0.000% * 0.2177% (0.23 0.02 0.02) = 0.000% HB3 PRO 31 - HN MET 118 30.72 +/- 2.63 0.000% * 0.2261% (0.24 0.02 0.02) = 0.000% HB3 MET 118 - HN ASN 15 37.92 +/- 3.20 0.000% * 0.7448% (0.80 0.02 0.02) = 0.000% HB3 GLU- 54 - HN MET 118 28.55 +/- 3.17 0.000% * 0.1227% (0.13 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN MET 118 38.60 +/- 3.41 0.000% * 0.7262% (0.78 0.02 0.02) = 0.000% HB VAL 73 - HN ASN 15 30.59 +/- 0.71 0.000% * 0.2071% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN ASN 15 38.55 +/- 2.66 0.000% * 0.7109% (0.76 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASN 15 28.56 +/- 1.01 0.000% * 0.1259% (0.14 0.02 0.02) = 0.000% HG2 PRO 116 - HN ASN 15 39.07 +/- 4.02 0.000% * 0.4170% (0.45 0.02 0.02) = 0.000% HB3 GLU- 107 - HN ASN 15 39.12 +/- 2.67 0.000% * 0.3824% (0.41 0.02 0.02) = 0.000% HG3 PRO 104 - HN ASN 15 36.82 +/- 1.07 0.000% * 0.2586% (0.28 0.02 0.02) = 0.000% HB3 GLU- 10 - HN MET 118 38.68 +/- 3.42 0.000% * 0.1795% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1201 (1.81, 8.06, 119.92 ppm): 22 chemical-shift based assignments, quality = 0.668, support = 1.55, residual support = 2.26: HD3 LYS+ 117 - HN MET 118 4.80 +/- 0.68 95.282% * 79.9695% (0.67 1.55 2.26) = 99.942% kept HB2 GLU- 109 - HN MET 118 18.24 +/- 3.91 1.291% * 1.4168% (0.92 0.02 0.02) = 0.024% HG2 PRO 31 - HN ASN 15 9.62 +/- 0.53 1.920% * 0.5766% (0.37 0.02 0.02) = 0.015% HB3 LYS+ 108 - HN MET 118 18.54 +/- 4.40 0.413% * 1.1446% (0.74 0.02 0.02) = 0.006% HB3 LYS+ 63 - HN MET 118 16.58 +/- 4.02 0.324% * 1.1446% (0.74 0.02 0.02) = 0.005% HG3 LYS+ 63 - HN MET 118 16.04 +/- 4.37 0.423% * 0.5109% (0.33 0.02 0.02) = 0.003% HG3 LYS+ 108 - HN MET 118 18.50 +/- 4.66 0.152% * 1.0876% (0.71 0.02 0.02) = 0.002% HD3 LYS+ 72 - HN MET 118 17.82 +/- 2.63 0.099% * 1.2992% (0.84 0.02 0.02) = 0.002% HB3 ARG+ 84 - HN MET 118 19.45 +/- 3.33 0.042% * 1.4944% (0.97 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN ASN 15 22.99 +/- 1.70 0.013% * 1.5328% (1.00 0.02 0.02) = 0.000% HB2 PRO 59 - HN MET 118 22.90 +/- 3.17 0.018% * 0.3735% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN ASN 15 29.77 +/- 1.37 0.002% * 1.3326% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ASN 15 30.79 +/- 0.99 0.002% * 1.1740% (0.76 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ASN 15 25.07 +/- 0.91 0.006% * 0.3420% (0.22 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN MET 118 27.31 +/- 3.02 0.005% * 0.3335% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ASN 15 31.30 +/- 1.32 0.002% * 0.5240% (0.34 0.02 0.02) = 0.000% HB2 GLU- 109 - HN ASN 15 37.56 +/- 2.88 0.001% * 1.4532% (0.94 0.02 0.02) = 0.000% HB2 PRO 59 - HN ASN 15 29.67 +/- 1.38 0.002% * 0.3831% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ASN 15 38.10 +/- 2.87 0.001% * 1.1740% (0.76 0.02 0.02) = 0.000% HG2 PRO 31 - HN MET 118 33.24 +/- 2.77 0.001% * 0.5621% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN ASN 15 38.37 +/- 3.65 0.001% * 1.1155% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN ASN 15 40.83 +/- 3.66 0.000% * 1.0553% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1202 (2.10, 8.06, 119.92 ppm): 34 chemical-shift based assignments, quality = 0.965, support = 2.35, residual support = 6.86: O HB2 MET 118 - HN MET 118 3.56 +/- 0.33 98.912% * 85.7112% (0.97 2.35 6.86) = 99.995% kept HB3 LYS+ 120 - HN MET 118 9.08 +/- 1.20 0.607% * 0.3031% (0.40 0.02 0.02) = 0.002% HB3 GLU- 75 - HN MET 118 12.45 +/- 1.67 0.088% * 0.7371% (0.97 0.02 0.02) = 0.001% HG2 PRO 112 - HN MET 118 12.25 +/- 1.39 0.083% * 0.6052% (0.80 0.02 0.02) = 0.001% HG3 GLU- 64 - HN MET 118 16.47 +/- 3.73 0.033% * 0.5441% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN MET 118 18.51 +/- 3.37 0.030% * 0.5903% (0.78 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASN 15 12.17 +/- 0.59 0.077% * 0.2229% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN MET 118 18.01 +/- 2.98 0.024% * 0.6394% (0.84 0.02 0.02) = 0.000% HB VAL 65 - HN MET 118 16.75 +/- 3.19 0.021% * 0.7226% (0.95 0.02 0.02) = 0.000% HG2 GLU- 64 - HN MET 118 16.14 +/- 3.78 0.043% * 0.2607% (0.34 0.02 0.02) = 0.000% HB VAL 125 - HN MET 118 18.39 +/- 3.53 0.016% * 0.6805% (0.90 0.02 0.02) = 0.000% HB3 LEU 43 - HN ASN 15 15.24 +/- 1.17 0.021% * 0.4891% (0.65 0.02 0.02) = 0.000% HB VAL 87 - HN ASN 15 16.21 +/- 2.01 0.021% * 0.3108% (0.41 0.02 0.02) = 0.000% HB VAL 62 - HN MET 118 18.69 +/- 4.03 0.011% * 0.1291% (0.17 0.02 0.02) = 0.000% HB3 LEU 43 - HN MET 118 23.96 +/- 3.48 0.002% * 0.4769% (0.63 0.02 0.02) = 0.000% HB VAL 65 - HN ASN 15 24.75 +/- 0.97 0.001% * 0.7411% (0.98 0.02 0.02) = 0.000% HB VAL 105 - HN MET 118 23.90 +/- 4.00 0.002% * 0.1459% (0.19 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 15 29.35 +/- 0.69 0.000% * 0.7560% (1.00 0.02 0.02) = 0.000% HB ILE 101 - HN MET 118 24.59 +/- 2.33 0.001% * 0.1838% (0.24 0.02 0.02) = 0.000% HG3 GLU- 64 - HN ASN 15 29.78 +/- 0.90 0.000% * 0.5580% (0.74 0.02 0.02) = 0.000% HA1 GLY 58 - HN MET 118 25.14 +/- 3.20 0.001% * 0.1449% (0.19 0.02 0.02) = 0.000% HB VAL 87 - HN MET 118 28.48 +/- 3.10 0.001% * 0.3031% (0.40 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 15 31.11 +/- 0.72 0.000% * 0.6207% (0.82 0.02 0.02) = 0.000% HB VAL 62 - HN ASN 15 25.33 +/- 1.28 0.001% * 0.1324% (0.17 0.02 0.02) = 0.000% HB VAL 125 - HN ASN 15 35.66 +/- 5.44 0.000% * 0.6980% (0.92 0.02 0.02) = 0.000% HB3 PRO 35 - HN MET 118 30.44 +/- 4.26 0.000% * 0.2173% (0.29 0.02 0.02) = 0.000% HB ILE 101 - HN ASN 15 27.80 +/- 0.46 0.000% * 0.1885% (0.25 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 15 26.89 +/- 1.11 0.001% * 0.1486% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASN 15 34.65 +/- 2.73 0.000% * 0.6559% (0.87 0.02 0.02) = 0.000% HG2 GLU- 64 - HN ASN 15 30.26 +/- 0.82 0.000% * 0.2674% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASN 15 34.86 +/- 2.73 0.000% * 0.6054% (0.80 0.02 0.02) = 0.000% HB2 MET 118 - HN ASN 15 37.13 +/- 3.20 0.000% * 0.7494% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN ASN 15 33.26 +/- 2.47 0.000% * 0.3108% (0.41 0.02 0.02) = 0.000% HB VAL 105 - HN ASN 15 37.43 +/- 1.55 0.000% * 0.1496% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1203 (8.26, 8.26, 120.16 ppm): 3 diagonal assignments: HN GLN 16 - HN GLN 16 (0.76) kept HN GLU- 12 - HN GLU- 12 (0.45) HN ASN 89 - HN ASN 89 (0.23) Peak 1204 (4.78, 8.26, 120.16 ppm): 6 chemical-shift based assignments, quality = 0.86, support = 2.8, residual support = 4.6: O HA ASN 15 - HN GLN 16 3.57 +/- 0.06 98.984% * 98.2250% (0.86 2.80 4.60) = 99.994% kept HA ASN 15 - HN GLU- 12 8.15 +/- 0.85 0.943% * 0.5612% (0.69 0.02 1.06) = 0.005% HA ASN 15 - HN ASN 89 12.16 +/- 0.60 0.068% * 0.4821% (0.59 0.02 0.02) = 0.000% HA LEU 23 - HN ASN 89 20.67 +/- 1.55 0.003% * 0.2022% (0.25 0.02 0.02) = 0.000% HA LEU 23 - HN GLN 16 22.51 +/- 0.35 0.002% * 0.2941% (0.36 0.02 0.02) = 0.000% HA LEU 23 - HN GLU- 12 26.95 +/- 1.03 0.001% * 0.2354% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1207 (8.49, 8.49, 124.44 ppm): 3 diagonal assignments: HN GLU- 10 - HN GLU- 10 (0.84) kept HN GLU- 18 - HN GLU- 18 (0.67) HN GLU- 107 - HN GLU- 107 (0.04) Peak 1208 (4.24, 8.49, 124.44 ppm): 51 chemical-shift based assignments, quality = 0.437, support = 3.08, residual support = 29.6: O HA GLU- 18 - HN GLU- 18 2.91 +/- 0.01 26.074% * 61.3643% (0.67 4.73 45.37) = 65.151% kept O HA GLU- 10 - HN GLU- 10 2.88 +/- 0.02 27.710% * 30.8098% (0.87 1.83 13.49) = 34.764% O HA GLU- 107 - HN GLU- 107 2.67 +/- 0.22 44.003% * 0.0422% (0.11 0.02 1.24) = 0.076% HA ALA 11 - HN GLU- 10 5.74 +/- 0.36 0.474% * 0.2448% (0.63 0.02 5.60) = 0.005% HA LYS+ 108 - HN GLU- 107 5.07 +/- 0.69 1.424% * 0.0694% (0.18 0.02 4.30) = 0.004% HA GLU- 109 - HN GLU- 107 7.19 +/- 1.20 0.192% * 0.0478% (0.12 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 10 8.39 +/- 0.66 0.050% * 0.1265% (0.33 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 18 9.28 +/- 1.22 0.037% * 0.1165% (0.30 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 18 10.64 +/- 1.17 0.014% * 0.3097% (0.80 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 18 11.19 +/- 1.05 0.009% * 0.2254% (0.58 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 10 14.41 +/- 1.16 0.002% * 0.2815% (0.73 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 18 15.73 +/- 0.51 0.001% * 0.2865% (0.74 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 107 14.63 +/- 1.76 0.002% * 0.0642% (0.17 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 18 20.99 +/- 0.36 0.000% * 0.2692% (0.70 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 107 18.96 +/- 2.03 0.000% * 0.0694% (0.18 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 107 15.94 +/- 2.21 0.002% * 0.0193% (0.05 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 107 19.60 +/- 3.69 0.001% * 0.0422% (0.11 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 18 24.01 +/- 0.70 0.000% * 0.3097% (0.80 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 18 22.84 +/- 1.04 0.000% * 0.2008% (0.52 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 20.61 +/- 0.79 0.000% * 0.0958% (0.25 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 10 25.57 +/- 1.39 0.000% * 0.3111% (0.80 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 18 25.03 +/- 0.71 0.000% * 0.2865% (0.74 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 18 21.86 +/- 0.40 0.000% * 0.1251% (0.32 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 17.05 +/- 1.67 0.001% * 0.0215% (0.06 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 107 19.61 +/- 2.16 0.000% * 0.0450% (0.12 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 18 24.71 +/- 1.79 0.000% * 0.1757% (0.45 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 107 20.76 +/- 0.77 0.000% * 0.0603% (0.16 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 18 23.63 +/- 0.80 0.000% * 0.0863% (0.22 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 18 28.14 +/- 1.93 0.000% * 0.1882% (0.49 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 18 30.99 +/- 2.39 0.000% * 0.3097% (0.80 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 18 30.37 +/- 2.54 0.000% * 0.2132% (0.55 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 107 22.90 +/- 1.55 0.000% * 0.0394% (0.10 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 10 32.71 +/- 1.24 0.000% * 0.2924% (0.76 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 107 22.48 +/- 1.10 0.000% * 0.0280% (0.07 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 10 32.80 +/- 1.87 0.000% * 0.2180% (0.56 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 107 26.87 +/- 1.28 0.000% * 0.0642% (0.17 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 10 36.01 +/- 2.07 0.000% * 0.3363% (0.87 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 18 33.73 +/- 2.19 0.000% * 0.1882% (0.49 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 10 37.28 +/- 1.47 0.000% * 0.3111% (0.80 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 10 31.66 +/- 1.59 0.000% * 0.1040% (0.27 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 10 33.06 +/- 1.06 0.000% * 0.1358% (0.35 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 10 36.00 +/- 2.75 0.000% * 0.1908% (0.49 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 10 37.65 +/- 2.76 0.000% * 0.2044% (0.53 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 10 42.89 +/- 3.00 0.000% * 0.3363% (0.87 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 10 34.99 +/- 1.45 0.000% * 0.0937% (0.24 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 107 32.37 +/- 1.26 0.000% * 0.0581% (0.15 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 10 42.19 +/- 2.92 0.000% * 0.2315% (0.60 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 10 45.80 +/- 2.71 0.000% * 0.2044% (0.53 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 107 43.16 +/- 1.76 0.000% * 0.0694% (0.18 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 107 43.57 +/- 1.54 0.000% * 0.0505% (0.13 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 107 41.27 +/- 1.73 0.000% * 0.0261% (0.07 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 = 3.34, residual support = 14.0: O HA THR 95 - HN THR 96 2.16 +/- 0.02 99.853% * 87.1194% (0.30 3.34 14.01) = 99.999% kept HA SER 88 - HN THR 96 8.58 +/- 1.48 0.046% * 1.1144% (0.64 0.02 0.02) = 0.001% HA ALA 91 - HN LEU 17 7.42 +/- 0.41 0.065% * 0.1919% (0.11 0.02 0.74) = 0.000% HA ALA 91 - HN THR 96 11.19 +/- 0.24 0.005% * 1.2481% (0.72 0.02 0.02) = 0.000% HA SER 88 - HN LEU 17 10.55 +/- 1.13 0.010% * 0.1714% (0.10 0.02 0.02) = 0.000% HA SER 27 - HN THR 96 14.83 +/- 0.64 0.001% * 1.3886% (0.80 0.02 0.02) = 0.000% HA THR 95 - HN LEU 17 9.62 +/- 0.16 0.013% * 0.0803% (0.05 0.02 0.68) = 0.000% HA ALA 37 - HN THR 96 16.30 +/- 1.41 0.001% * 1.3917% (0.80 0.02 0.02) = 0.000% HA ALA 37 - HN LEU 17 11.88 +/- 0.89 0.004% * 0.2140% (0.12 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 96 15.88 +/- 0.76 0.001% * 0.9560% (0.55 0.02 0.02) = 0.000% HA TRP 51 - HN THR 96 17.01 +/- 0.66 0.000% * 1.3431% (0.77 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 96 22.44 +/- 1.61 0.000% * 1.3641% (0.79 0.02 0.02) = 0.000% HB THR 61 - HN THR 96 23.34 +/- 0.98 0.000% * 1.1144% (0.64 0.02 0.02) = 0.000% HA TRP 51 - HN LEU 17 19.41 +/- 0.67 0.000% * 0.2066% (0.12 0.02 0.02) = 0.000% HA ASN 57 - HN THR 96 24.12 +/- 1.47 0.000% * 0.5721% (0.33 0.02 0.02) = 0.000% HA SER 27 - HN LEU 17 21.64 +/- 0.49 0.000% * 0.2136% (0.12 0.02 0.02) = 0.000% HA PRO 112 - HN THR 96 22.53 +/- 1.06 0.000% * 0.2147% (0.12 0.02 0.02) = 0.000% HA2 GLY 26 - HN LEU 17 23.06 +/- 0.65 0.000% * 0.1470% (0.08 0.02 0.02) = 0.000% HA PRO 104 - HN THR 96 27.67 +/- 0.36 0.000% * 0.3869% (0.22 0.02 0.02) = 0.000% HB THR 61 - HN LEU 17 25.91 +/- 0.89 0.000% * 0.1714% (0.10 0.02 0.02) = 0.000% HA LYS+ 60 - HN LEU 17 27.27 +/- 1.32 0.000% * 0.2098% (0.12 0.02 0.02) = 0.000% HA ASN 57 - HN LEU 17 27.61 +/- 1.77 0.000% * 0.0880% (0.05 0.02 0.02) = 0.000% HA PRO 112 - HN LEU 17 30.64 +/- 0.83 0.000% * 0.0330% (0.02 0.02 0.02) = 0.000% HA PRO 104 - HN LEU 17 35.14 +/- 0.90 0.000% * 0.0595% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1210 (8.76, 8.97, 124.78 ppm): 18 chemical-shift based assignments, quality = 0.39, support = 1.32, residual support = 12.6: T HN THR 95 - HN ILE 19 4.31 +/- 0.15 32.357% * 83.8866% (0.40 1.36 13.03) = 96.797% kept T HN PHE 34 - HN ILE 19 4.95 +/- 0.30 15.255% * 2.9922% (0.98 0.02 40.32) = 1.628% T HN PHE 34 - HN LEU 17 4.54 +/- 0.36 25.344% * 1.1493% (0.38 0.02 0.25) = 1.039% T HN THR 95 - HN THR 96 4.47 +/- 0.07 25.830% * 0.5570% (0.18 0.02 14.01) = 0.513% T HN THR 95 - HN LEU 17 7.67 +/- 0.13 1.027% * 0.4735% (0.15 0.02 0.68) = 0.017% HN PHE 34 - HN THR 96 12.00 +/- 0.24 0.069% * 1.3518% (0.44 0.02 0.02) = 0.003% HN SER 69 - HN THR 96 12.05 +/- 0.83 0.074% * 0.3378% (0.11 0.02 0.02) = 0.001% HN VAL 62 - HN ILE 19 17.67 +/- 0.85 0.007% * 2.8941% (0.95 0.02 0.02) = 0.001% HN SER 69 - HN ILE 19 16.73 +/- 0.72 0.010% * 0.7478% (0.24 0.02 0.02) = 0.000% HN ILE 101 - HN ILE 19 18.39 +/- 0.34 0.005% * 0.8338% (0.27 0.02 0.02) = 0.000% HN ILE 101 - HN THR 96 16.48 +/- 0.29 0.010% * 0.3767% (0.12 0.02 0.02) = 0.000% HN VAL 62 - HN THR 96 21.50 +/- 0.99 0.002% * 1.3074% (0.43 0.02 0.02) = 0.000% HN GLU- 56 - HN ILE 19 20.97 +/- 1.10 0.003% * 0.7478% (0.24 0.02 0.02) = 0.000% HN VAL 62 - HN LEU 17 23.71 +/- 0.90 0.001% * 1.1116% (0.36 0.02 0.02) = 0.000% HN SER 69 - HN LEU 17 21.17 +/- 0.79 0.002% * 0.2872% (0.09 0.02 0.02) = 0.000% HN GLU- 56 - HN THR 96 23.93 +/- 0.94 0.001% * 0.3378% (0.11 0.02 0.02) = 0.000% HN ILE 101 - HN LEU 17 25.26 +/- 0.30 0.001% * 0.3203% (0.10 0.02 0.02) = 0.000% HN GLU- 56 - HN LEU 17 27.81 +/- 1.21 0.000% * 0.2872% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1211 (4.69, 8.97, 124.78 ppm): 24 chemical-shift based assignments, quality = 0.228, support = 4.96, residual support = 37.0: O HA GLN 16 - HN LEU 17 3.61 +/- 0.02 95.975% * 90.3314% (0.23 4.96 37.04) = 99.973% kept HA ASN 89 - HN THR 96 9.57 +/- 2.69 1.533% * 0.6331% (0.40 0.02 0.02) = 0.011% HA ASN 89 - HN LEU 17 8.03 +/- 0.61 0.884% * 0.5383% (0.34 0.02 0.02) = 0.005% HA ASN 89 - HN ILE 19 10.49 +/- 1.55 0.251% * 1.4014% (0.88 0.02 0.02) = 0.004% HA GLN 16 - HN ILE 19 9.89 +/- 0.05 0.229% * 0.9478% (0.59 0.02 0.02) = 0.002% HA2 GLY 30 - HN ILE 19 8.28 +/- 0.25 0.679% * 0.2411% (0.15 0.02 0.02) = 0.002% HA VAL 99 - HN THR 96 11.49 +/- 0.12 0.093% * 0.3165% (0.20 0.02 0.02) = 0.000% HA GLN 16 - HN THR 96 12.40 +/- 0.28 0.059% * 0.4282% (0.27 0.02 0.02) = 0.000% HA VAL 99 - HN ILE 19 13.50 +/- 0.37 0.036% * 0.7006% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN ILE 19 12.21 +/- 0.48 0.067% * 0.3092% (0.19 0.02 0.02) = 0.000% HA TYR 83 - HN ILE 19 16.04 +/- 1.00 0.014% * 1.0733% (0.67 0.02 0.02) = 0.000% HA TYR 83 - HN THR 96 14.29 +/- 1.28 0.029% * 0.4849% (0.30 0.02 0.02) = 0.000% HA2 GLY 30 - HN THR 96 12.51 +/- 0.57 0.058% * 0.1089% (0.07 0.02 0.02) = 0.000% HA2 GLY 30 - HN LEU 17 13.30 +/- 0.27 0.039% * 0.0926% (0.06 0.02 0.02) = 0.000% HA THR 61 - HN ILE 19 17.89 +/- 0.77 0.007% * 0.4823% (0.30 0.02 0.02) = 0.000% HA THR 39 - HN LEU 17 14.95 +/- 0.57 0.020% * 0.1188% (0.07 0.02 0.02) = 0.000% HA TYR 83 - HN LEU 17 18.59 +/- 1.25 0.006% * 0.4123% (0.26 0.02 0.02) = 0.000% HA THR 39 - HN THR 96 16.44 +/- 0.73 0.011% * 0.1397% (0.09 0.02 0.02) = 0.000% HA VAL 99 - HN LEU 17 20.02 +/- 0.30 0.003% * 0.2691% (0.17 0.02 0.02) = 0.000% HA THR 61 - HN THR 96 21.22 +/- 0.95 0.002% * 0.2179% (0.14 0.02 0.02) = 0.000% HA LYS+ 120 - HN ILE 19 25.07 +/- 2.44 0.001% * 0.3092% (0.19 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 96 22.88 +/- 2.53 0.002% * 0.1397% (0.09 0.02 0.02) = 0.000% HA THR 61 - HN LEU 17 24.35 +/- 0.82 0.001% * 0.1852% (0.12 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 17 29.20 +/- 2.73 0.000% * 0.1188% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1212 (1.88, 8.97, 124.78 ppm): 30 chemical-shift based assignments, quality = 0.347, support = 5.5, residual support = 37.0: HB3 GLN 16 - HN LEU 17 1.97 +/- 0.14 95.642% * 90.8719% (0.35 5.50 37.04) = 99.980% kept HG2 GLU- 18 - HN LEU 17 3.70 +/- 0.58 2.964% * 0.3305% (0.35 0.02 53.21) = 0.011% HG2 GLU- 18 - HN ILE 19 4.77 +/- 0.36 0.689% * 0.8606% (0.90 0.02 4.60) = 0.007% HB VAL 94 - HN ILE 19 4.80 +/- 0.43 0.548% * 0.1845% (0.19 0.02 0.02) = 0.001% HB VAL 94 - HN THR 96 6.54 +/- 0.72 0.112% * 0.0833% (0.09 0.02 0.02) = 0.000% HB3 GLN 16 - HN ILE 19 9.18 +/- 0.13 0.010% * 0.8606% (0.90 0.02 0.02) = 0.000% HG2 GLU- 18 - HN THR 96 9.72 +/- 0.48 0.007% * 0.3888% (0.41 0.02 0.02) = 0.000% HB VAL 94 - HN LEU 17 8.03 +/- 0.69 0.025% * 0.0709% (0.07 0.02 0.17) = 0.000% HB3 GLN 16 - HN THR 96 13.06 +/- 0.20 0.001% * 0.3888% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ILE 19 15.03 +/- 0.76 0.001% * 0.5278% (0.55 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN THR 96 16.76 +/- 0.81 0.000% * 0.2384% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ILE 19 25.92 +/- 3.16 0.000% * 0.8606% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN THR 96 23.97 +/- 3.37 0.000% * 0.3888% (0.41 0.02 0.02) = 0.000% HB3 GLN 102 - HN ILE 19 21.44 +/- 0.92 0.000% * 0.2877% (0.30 0.02 0.02) = 0.000% HB2 PRO 112 - HN ILE 19 23.92 +/- 0.89 0.000% * 0.5061% (0.53 0.02 0.02) = 0.000% HB2 PRO 112 - HN THR 96 21.38 +/- 0.91 0.000% * 0.2286% (0.24 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 96 24.08 +/- 2.89 0.000% * 0.3058% (0.32 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 96 19.33 +/- 0.99 0.000% * 0.1012% (0.11 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 19 22.07 +/- 0.77 0.000% * 0.2241% (0.24 0.02 0.02) = 0.000% HB3 CYS 123 - HN ILE 19 27.53 +/- 2.71 0.000% * 0.6769% (0.71 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LEU 17 22.14 +/- 0.77 0.000% * 0.2027% (0.21 0.02 0.02) = 0.000% HB3 GLN 102 - HN THR 96 21.01 +/- 0.62 0.000% * 0.1300% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 19 23.95 +/- 1.44 0.000% * 0.1633% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LEU 17 30.01 +/- 3.73 0.000% * 0.3305% (0.35 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 17 31.33 +/- 3.29 0.000% * 0.2600% (0.27 0.02 0.02) = 0.000% HB2 PRO 112 - HN LEU 17 28.86 +/- 0.82 0.000% * 0.1944% (0.20 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 17 27.11 +/- 0.85 0.000% * 0.0861% (0.09 0.02 0.02) = 0.000% HB3 GLN 102 - HN LEU 17 28.36 +/- 0.93 0.000% * 0.1105% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 96 26.92 +/- 1.58 0.000% * 0.0738% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 17 29.49 +/- 1.62 0.000% * 0.0627% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1213 (1.70, 8.97, 124.78 ppm): 15 chemical-shift based assignments, quality = 0.333, support = 2.5, residual support = 46.4: HG13 ILE 19 - HN ILE 19 3.78 +/- 0.48 24.198% * 76.2979% (0.63 4.76 88.31) = 52.535% kept HB2 GLN 16 - HN LEU 17 3.00 +/- 0.28 75.006% * 22.2378% (0.20 4.44 37.04) = 47.462% HG13 ILE 19 - HN THR 96 6.99 +/- 0.37 0.471% * 0.1448% (0.29 0.02 0.02) = 0.002% HG13 ILE 19 - HN LEU 17 8.08 +/- 0.72 0.230% * 0.1231% (0.24 0.02 0.15) = 0.001% HB2 GLN 16 - HN ILE 19 9.95 +/- 0.33 0.054% * 0.2607% (0.52 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN THR 96 12.28 +/- 1.61 0.022% * 0.0392% (0.08 0.02 0.02) = 0.000% HB2 GLN 16 - HN THR 96 14.04 +/- 0.28 0.007% * 0.1178% (0.23 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN ILE 19 16.05 +/- 1.53 0.004% * 0.0868% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ILE 19 17.06 +/- 1.25 0.003% * 0.0981% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ILE 19 23.28 +/- 1.64 0.000% * 0.2607% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN LEU 17 17.74 +/- 1.55 0.002% * 0.0377% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN THR 96 18.49 +/- 1.27 0.002% * 0.0443% (0.09 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN LEU 17 18.78 +/- 1.56 0.002% * 0.0333% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN THR 96 25.55 +/- 1.81 0.000% * 0.1178% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN LEU 17 29.92 +/- 1.79 0.000% * 0.1001% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1214 (1.34, 8.97, 124.78 ppm): 18 chemical-shift based assignments, quality = 0.183, support = 6.77, residual support = 128.8: O HB3 LEU 17 - HN LEU 17 3.38 +/- 0.08 85.069% * 93.4773% (0.18 6.78 128.87) = 99.924% kept HB3 LYS+ 20 - HN ILE 19 4.88 +/- 0.22 10.024% * 0.4555% (0.30 0.02 24.55) = 0.057% HB3 LEU 17 - HN ILE 19 7.74 +/- 0.10 0.600% * 0.7184% (0.48 0.02 0.15) = 0.005% HB3 LYS+ 20 - HN THR 96 6.83 +/- 0.56 1.424% * 0.2058% (0.14 0.02 0.75) = 0.004% HG3 ARG+ 22 - HN THR 96 8.97 +/- 1.40 0.562% * 0.4044% (0.27 0.02 0.02) = 0.003% QG2 THR 46 - HN ILE 19 7.75 +/- 0.46 0.640% * 0.3286% (0.22 0.02 0.02) = 0.003% QB ALA 11 - HN LEU 17 7.19 +/- 0.81 1.321% * 0.1576% (0.10 0.02 0.02) = 0.003% HB3 LEU 17 - HN THR 96 10.28 +/- 0.30 0.112% * 0.3245% (0.22 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ILE 19 13.13 +/- 1.06 0.029% * 0.8952% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LEU 17 10.62 +/- 0.20 0.090% * 0.1750% (0.12 0.02 0.02) = 0.000% QB ALA 11 - HN ILE 19 12.78 +/- 0.94 0.033% * 0.4104% (0.27 0.02 0.02) = 0.000% QG2 THR 46 - HN THR 96 12.09 +/- 0.62 0.043% * 0.1484% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ILE 19 17.03 +/- 1.71 0.007% * 0.8952% (0.59 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 17 13.36 +/- 0.51 0.023% * 0.1262% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN LEU 17 16.94 +/- 1.83 0.007% * 0.3438% (0.23 0.02 0.02) = 0.000% QB ALA 11 - HN THR 96 15.61 +/- 1.25 0.011% * 0.1854% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN THR 96 18.79 +/- 1.56 0.003% * 0.4044% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LEU 17 18.95 +/- 1.16 0.003% * 0.3438% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.37, 6.64, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.447, support = 2.0, residual support = 36.9: O T HE22 GLN 102 - HE21 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.45 2.00 36.85) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1216 (2.16, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1217 (2.17, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1218 (2.21, 7.37, 110.39 ppm): 19 chemical-shift based assignments, quality = 0.273, support = 2.0, residual support = 36.8: O HG3 GLN 102 - HE22 GLN 102 3.90 +/- 0.26 94.153% * 85.1319% (0.27 2.01 36.85) = 99.953% kept HG3 GLU- 109 - HE22 GLN 102 10.35 +/- 3.19 2.970% * 0.6814% (0.22 0.02 0.02) = 0.025% HG2 GLU- 64 - HE22 GLN 102 10.63 +/- 2.02 0.395% * 1.3343% (0.43 0.02 0.02) = 0.007% HB VAL 99 - HE22 GLN 102 8.51 +/- 1.14 1.111% * 0.3117% (0.10 0.02 0.02) = 0.004% HG2 PRO 112 - HE22 GLN 102 11.39 +/- 0.93 0.182% * 1.3974% (0.45 0.02 0.02) = 0.003% HG3 GLU- 64 - HE22 GLN 102 11.46 +/- 1.85 0.226% * 0.9486% (0.30 0.02 0.02) = 0.003% HA1 GLY 58 - HE22 GLN 102 10.89 +/- 1.20 0.238% * 0.5053% (0.16 0.02 0.02) = 0.001% HB3 PRO 104 - HE22 GLN 102 11.43 +/- 1.25 0.304% * 0.2771% (0.09 0.02 0.02) = 0.001% HG3 MET 97 - HE22 GLN 102 13.36 +/- 1.35 0.065% * 1.2555% (0.40 0.02 0.02) = 0.001% HB3 GLU- 75 - HE22 GLN 102 10.41 +/- 1.14 0.315% * 0.1961% (0.06 0.02 0.02) = 0.001% HB2 GLU- 50 - HE22 GLN 102 17.27 +/- 1.75 0.014% * 1.1210% (0.36 0.02 0.02) = 0.000% HB3 PRO 52 - HE22 GLN 102 17.66 +/- 1.29 0.012% * 0.6277% (0.20 0.02 0.02) = 0.000% HG3 MET 126 - HE22 GLN 102 25.50 +/- 2.84 0.002% * 1.3511% (0.43 0.02 0.02) = 0.000% HG2 MET 126 - HE22 GLN 102 25.65 +/- 3.01 0.002% * 0.9617% (0.31 0.02 0.02) = 0.000% HG3 GLU- 56 - HE22 GLN 102 18.66 +/- 1.05 0.008% * 0.1895% (0.06 0.02 0.02) = 0.000% HG3 GLU- 18 - HE22 GLN 102 24.97 +/- 1.41 0.001% * 1.0166% (0.33 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 102 28.75 +/- 1.89 0.001% * 1.0757% (0.35 0.02 0.02) = 0.000% HG3 GLN 16 - HE22 GLN 102 30.69 +/- 1.74 0.000% * 1.3723% (0.44 0.02 0.02) = 0.000% HG2 GLN 16 - HE22 GLN 102 30.87 +/- 1.54 0.000% * 0.2452% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1219 (2.07, 7.37, 110.39 ppm): 15 chemical-shift based assignments, quality = 0.445, support = 3.44, residual support = 34.0: HB ILE 101 - HE22 GLN 102 5.46 +/- 0.19 63.841% * 95.8263% (0.45 3.45 34.08) = 99.814% kept HD3 LYS+ 110 - HE22 GLN 102 9.86 +/- 3.50 14.614% * 0.3855% (0.31 0.02 0.02) = 0.092% HB2 LYS+ 110 - HE22 GLN 102 8.82 +/- 2.40 8.832% * 0.3404% (0.27 0.02 0.02) = 0.049% HB3 GLU- 75 - HE22 GLN 102 10.41 +/- 1.14 1.695% * 0.5216% (0.42 0.02 0.02) = 0.014% HB VAL 65 - HE22 GLN 102 11.89 +/- 2.64 4.554% * 0.1249% (0.10 0.02 0.02) = 0.009% HG2 PRO 112 - HE22 GLN 102 11.39 +/- 0.93 0.925% * 0.4256% (0.34 0.02 0.02) = 0.006% HG3 GLU- 64 - HE22 GLN 102 11.46 +/- 1.85 1.180% * 0.3005% (0.24 0.02 0.02) = 0.006% HG2 GLU- 64 - HE22 GLN 102 10.63 +/- 2.02 2.524% * 0.1114% (0.09 0.02 0.02) = 0.005% HA1 GLY 58 - HE22 GLN 102 10.89 +/- 1.20 1.493% * 0.0958% (0.08 0.02 0.02) = 0.002% HB VAL 62 - HE22 GLN 102 16.28 +/- 2.01 0.114% * 0.5309% (0.43 0.02 0.02) = 0.001% HB3 LYS+ 120 - HE22 GLN 102 16.82 +/- 1.75 0.100% * 0.5501% (0.44 0.02 0.02) = 0.001% HB2 GLU- 45 - HE22 GLN 102 18.19 +/- 2.02 0.062% * 0.1560% (0.13 0.02 0.02) = 0.000% HB2 MET 118 - HE22 GLN 102 20.77 +/- 3.15 0.039% * 0.2106% (0.17 0.02 0.02) = 0.000% HB VAL 125 - HE22 GLN 102 20.94 +/- 2.33 0.024% * 0.2953% (0.24 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 102 28.75 +/- 1.89 0.003% * 0.1249% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1220 (2.21, 6.64, 110.39 ppm): 19 chemical-shift based assignments, quality = 0.273, support = 1.88, residual support = 36.8: O HG3 GLN 102 - HE21 GLN 102 3.06 +/- 0.53 98.594% * 84.3023% (0.27 1.88 36.85) = 99.989% kept HG3 GLU- 109 - HE21 GLN 102 10.83 +/- 3.13 0.321% * 0.7195% (0.22 0.02 0.02) = 0.003% HG2 GLU- 64 - HE21 GLN 102 9.99 +/- 1.72 0.161% * 1.4087% (0.43 0.02 0.02) = 0.003% HB VAL 99 - HE21 GLN 102 8.15 +/- 0.54 0.417% * 0.3291% (0.10 0.02 0.02) = 0.002% HG3 GLU- 64 - HE21 GLN 102 10.80 +/- 1.58 0.119% * 1.0015% (0.30 0.02 0.02) = 0.001% HG2 PRO 112 - HE21 GLN 102 11.48 +/- 0.84 0.052% * 1.4754% (0.45 0.02 0.02) = 0.001% HA1 GLY 58 - HE21 GLN 102 10.11 +/- 0.90 0.122% * 0.5335% (0.16 0.02 0.02) = 0.001% HG3 MET 97 - HE21 GLN 102 13.15 +/- 0.53 0.021% * 1.3256% (0.40 0.02 0.02) = 0.000% HB3 PRO 104 - HE21 GLN 102 11.14 +/- 0.98 0.076% * 0.2925% (0.09 0.02 0.02) = 0.000% HB3 GLU- 75 - HE21 GLN 102 10.33 +/- 0.87 0.100% * 0.2071% (0.06 0.02 0.02) = 0.000% HB2 GLU- 50 - HE21 GLN 102 16.58 +/- 1.09 0.006% * 1.1836% (0.36 0.02 0.02) = 0.000% HB3 PRO 52 - HE21 GLN 102 17.05 +/- 1.07 0.005% * 0.6627% (0.20 0.02 0.02) = 0.000% HG3 MET 126 - HE21 GLN 102 25.85 +/- 2.77 0.001% * 1.4265% (0.43 0.02 0.02) = 0.000% HG3 GLU- 56 - HE21 GLN 102 18.01 +/- 0.90 0.004% * 0.2000% (0.06 0.02 0.02) = 0.000% HG2 MET 126 - HE21 GLN 102 26.01 +/- 2.96 0.001% * 1.0153% (0.31 0.02 0.02) = 0.000% HG3 GLU- 18 - HE21 GLN 102 24.60 +/- 0.66 0.001% * 1.0733% (0.33 0.02 0.02) = 0.000% HB3 PRO 35 - HE21 GLN 102 28.30 +/- 1.25 0.000% * 1.1357% (0.35 0.02 0.02) = 0.000% HG3 GLN 16 - HE21 GLN 102 30.39 +/- 1.14 0.000% * 1.4488% (0.44 0.02 0.02) = 0.000% HG2 GLN 16 - HE21 GLN 102 30.57 +/- 0.84 0.000% * 0.2589% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1221 (2.07, 6.64, 110.39 ppm): 15 chemical-shift based assignments, quality = 0.443, support = 3.33, residual support = 34.0: HB ILE 101 - HE21 GLN 102 5.00 +/- 0.34 79.732% * 95.6896% (0.44 3.33 34.08) = 99.919% kept HD3 LYS+ 110 - HE21 GLN 102 10.39 +/- 3.20 5.151% * 0.3981% (0.31 0.02 0.02) = 0.027% HB2 LYS+ 110 - HE21 GLN 102 9.36 +/- 2.36 5.376% * 0.3515% (0.27 0.02 0.02) = 0.025% HB3 GLU- 75 - HE21 GLN 102 10.33 +/- 0.87 1.301% * 0.5387% (0.42 0.02 0.02) = 0.009% HG3 GLU- 64 - HE21 GLN 102 10.80 +/- 1.58 1.242% * 0.3104% (0.24 0.02 0.02) = 0.005% HB VAL 65 - HE21 GLN 102 11.34 +/- 2.02 2.386% * 0.1290% (0.10 0.02 0.02) = 0.004% HG2 PRO 112 - HE21 GLN 102 11.48 +/- 0.84 0.697% * 0.4396% (0.34 0.02 0.02) = 0.004% HG2 GLU- 64 - HE21 GLN 102 9.99 +/- 1.72 2.223% * 0.1150% (0.09 0.02 0.02) = 0.003% HA1 GLY 58 - HE21 GLN 102 10.11 +/- 0.90 1.612% * 0.0990% (0.08 0.02 0.02) = 0.002% HB VAL 62 - HE21 GLN 102 15.66 +/- 1.45 0.107% * 0.5483% (0.42 0.02 0.02) = 0.001% HB3 LYS+ 120 - HE21 GLN 102 16.88 +/- 1.68 0.070% * 0.5681% (0.44 0.02 0.02) = 0.001% HB2 GLU- 45 - HE21 GLN 102 17.56 +/- 1.28 0.053% * 0.1612% (0.12 0.02 0.02) = 0.000% HB2 MET 118 - HE21 GLN 102 20.74 +/- 3.04 0.031% * 0.2175% (0.17 0.02 0.02) = 0.000% HB VAL 125 - HE21 GLN 102 21.30 +/- 2.20 0.017% * 0.3049% (0.24 0.02 0.02) = 0.000% HB3 PRO 35 - HE21 GLN 102 28.30 +/- 1.25 0.003% * 0.1290% (0.10 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 = 0.271, support = 0.749, residual support = 1.5: HD3 LYS+ 111 - HE21 GLN 102 5.26 +/- 0.41 98.178% * 91.4051% (0.27 0.75 1.50) = 99.922% kept QG2 THR 61 - HE21 GLN 102 10.70 +/- 0.96 1.754% * 3.8783% (0.43 0.02 0.02) = 0.076% QG2 THR 79 - HE21 GLN 102 18.82 +/- 0.67 0.051% * 2.7605% (0.31 0.02 0.02) = 0.002% HG3 LYS+ 32 - HE21 GLN 102 22.66 +/- 1.06 0.017% * 1.9561% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1223 (1.12, 7.37, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.403, support = 0.75, residual support = 1.5: HD3 LYS+ 111 - HE22 GLN 102 5.16 +/- 0.41 98.331% * 93.2895% (0.40 0.75 1.50) = 99.952% kept QG2 THR 61 - HE22 GLN 102 11.30 +/- 1.32 1.596% * 2.6770% (0.43 0.02 0.02) = 0.047% QG2 THR 79 - HE22 GLN 102 19.07 +/- 1.19 0.044% * 1.0411% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 32 - HE22 GLN 102 23.14 +/- 1.68 0.014% * 2.2212% (0.36 0.02 0.02) = 0.000% QB ALA 33 - HE22 GLN 102 22.83 +/- 1.36 0.015% * 0.7712% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1224 (7.05, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1225 (7.05, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1226 (7.63, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1227 (0.92, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1228 (0.92, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1229 (0.00, 8.97, 124.78 ppm): 3 chemical-shift based assignments, quality = 0.477, support = 5.4, residual support = 88.3: QG2 ILE 19 - HN ILE 19 3.77 +/- 0.08 93.306% * 99.6917% (0.48 5.41 88.31) = 99.988% kept QG2 ILE 19 - HN THR 96 5.99 +/- 0.28 6.186% * 0.1666% (0.22 0.02 0.02) = 0.011% QG2 ILE 19 - HN LEU 17 9.02 +/- 0.15 0.508% * 0.1417% (0.18 0.02 0.15) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1230 (6.87, 6.87, 112.96 ppm): 1 diagonal assignment: HD22 ASN 15 - HD22 ASN 15 (0.04) kept Peak 1231 (7.64, 6.87, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.19, support = 0.0193, residual support = 0.0193: T HD21 ASN 89 - HD22 ASN 15 15.43 +/- 1.31 84.489% * 54.3238% (0.20 0.02 0.02) = 96.306% kept HN TYR 83 - HD22 ASN 15 24.21 +/- 1.63 6.257% * 10.7745% (0.04 0.02 0.02) = 1.415% HN ASP- 25 - HD22 ASN 15 23.33 +/- 1.33 7.547% * 8.4005% (0.03 0.02 0.02) = 1.330% HD21 ASN 57 - HD22 ASN 15 30.25 +/- 2.07 1.706% * 26.5011% (0.10 0.02 0.02) = 0.949% Distance limit 5.50 A violated in 20 structures by 9.93 A, eliminated. Peak unassigned. Peak 1232 (2.77, 6.87, 112.96 ppm): 3 chemical-shift based assignments, quality = 0.0285, support = 0.0175, residual support = 0.0175: HE3 LYS+ 20 - HD22 ASN 15 13.98 +/- 0.98 97.247% * 9.6866% (0.03 0.02 0.02) = 87.517% kept HA1 GLY 58 - HD22 ASN 15 26.21 +/- 1.18 2.382% * 50.1499% (0.17 0.02 0.02) = 11.097% HB2 ASN 119 - HD22 ASN 15 36.25 +/- 2.57 0.372% * 40.1636% (0.13 0.02 0.02) = 1.387% Distance limit 5.50 A violated in 20 structures by 8.48 A, eliminated. Peak unassigned. Peak 1233 (0.83, 7.64, 112.96 ppm): 8 chemical-shift based assignments, quality = 0.484, support = 1.02, residual support = 7.67: QD2 LEU 90 - HD21 ASN 89 4.56 +/- 1.05 80.439% * 82.2468% (0.49 1.03 7.72) = 99.391% kept QD2 LEU 17 - HD21 ASN 89 7.10 +/- 1.34 16.628% * 1.9930% (0.61 0.02 0.02) = 0.498% QG1 VAL 94 - HD21 ASN 89 10.60 +/- 1.86 1.320% * 2.7447% (0.84 0.02 0.02) = 0.054% QG1 VAL 13 - HD21 ASN 89 11.17 +/- 1.56 0.713% * 3.2569% (0.99 0.02 0.02) = 0.035% QG2 VAL 13 - HD21 ASN 89 12.73 +/- 2.03 0.367% * 2.5112% (0.76 0.02 0.02) = 0.014% QD2 LEU 67 - HD21 ASN 89 13.51 +/- 3.06 0.503% * 0.8194% (0.25 0.02 0.02) = 0.006% QD1 ILE 29 - HD21 ASN 89 18.63 +/- 2.47 0.029% * 3.2569% (0.99 0.02 0.02) = 0.001% HG2 LYS+ 117 - HD21 ASN 89 33.45 +/- 5.31 0.001% * 3.1712% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.10 A, kept. Peak 1234 (0.83, 6.87, 112.96 ppm): 8 chemical-shift based assignments, quality = 0.0811, support = 0.0114, residual support = 2.44: QG2 VAL 13 - HD22 ASN 15 4.95 +/- 0.96 62.128% * 12.9761% (0.14 0.02 4.27) = 57.168% kept QG1 VAL 13 - HD22 ASN 15 5.96 +/- 1.25 29.817% * 16.8291% (0.18 0.02 4.27) = 35.584% QG1 VAL 94 - HD22 ASN 15 8.01 +/- 0.70 5.305% * 14.1824% (0.16 0.02 0.02) = 5.336% QD2 LEU 17 - HD22 ASN 15 9.64 +/- 0.60 1.458% * 10.2985% (0.11 0.02 2.90) = 1.064% QD2 LEU 90 - HD22 ASN 15 10.08 +/- 1.24 1.107% * 8.2647% (0.09 0.02 0.02) = 0.649% QD1 ILE 29 - HD22 ASN 15 14.00 +/- 0.79 0.160% * 16.8291% (0.18 0.02 0.02) = 0.192% QD2 LEU 67 - HD22 ASN 15 18.83 +/- 1.03 0.024% * 4.2338% (0.05 0.02 0.02) = 0.007% HG2 LYS+ 117 - HD22 ASN 15 41.31 +/- 4.18 0.000% * 16.3863% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.17 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1235 (1.58, 8.60, 125.48 ppm): 11 chemical-shift based assignments, quality = 0.922, support = 4.49, residual support = 24.5: HB ILE 19 - HN LYS+ 20 4.36 +/- 0.06 93.869% * 97.4656% (0.92 4.49 24.55) = 99.983% kept HB3 LYS+ 32 - HN LYS+ 20 8.91 +/- 0.23 1.308% * 0.3416% (0.73 0.02 1.07) = 0.005% HG LEU 17 - HN LYS+ 20 9.35 +/- 0.34 0.983% * 0.4219% (0.90 0.02 0.02) = 0.005% HG12 ILE 29 - HN LYS+ 20 8.90 +/- 0.89 1.575% * 0.2290% (0.49 0.02 9.49) = 0.004% HG13 ILE 29 - HN LYS+ 20 9.54 +/- 0.92 1.055% * 0.1452% (0.31 0.02 9.49) = 0.002% QB ALA 42 - HN LYS+ 20 11.21 +/- 0.59 0.349% * 0.2290% (0.49 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN LYS+ 20 10.73 +/- 0.64 0.459% * 0.1173% (0.25 0.02 1.07) = 0.001% HB3 LEU 90 - HN LYS+ 20 12.63 +/- 0.90 0.175% * 0.1934% (0.41 0.02 0.02) = 0.000% QG2 THR 24 - HN LYS+ 20 12.50 +/- 0.81 0.185% * 0.1047% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LYS+ 20 17.75 +/- 1.98 0.026% * 0.3929% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LYS+ 20 18.86 +/- 1.61 0.017% * 0.3595% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1134 with diagonal assignment : 129 without assignment possibility : 193 with one assignment possibility : 47 with multiple assignment possibilities : 765 with given assignment possibilities : 0 with unique volume contribution : 773 with multiple volume contributions : 0 eliminated by violation filter : 162 Peaks: selected : 1134 without assignment : 376 with assignment : 758 with unique assignment : 758 with multiple assignment : 0 with reference assignment : 651 with identical reference assignment : 444 with compatible reference assignment : 0 with incompatible reference assignment : 136 with additional reference assignment : 71 with additional assignment : 178 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.3 HN HIS+ 14 6.4 HA ASN 15 7.6 HD22 ASN 15 3.2 HB3 LEU 17 3.0 HA ILE 19 4.0 HN LYS+ 20 2.6 HE3 LYS+ 20 2.7 HN LEU 23 2.8 HA LEU 23 5.7 HN SER 27 4.5 HN PHE 34 2.8 HN GLU- 56 2.7 HA1 GLY 58 4.6 HN LYS+ 66 3.8 HN SER 88 2.9 HN ILE 100 3.8 HA PRO 112 2.6 HN LYS+ 113 3.4 HN GLY 114 2.8 HN LYS+ 117 3.0 HN CYS 121 4.8