- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.01 rsupport=1.0 tsupport=1.5 q uality=0.2 violation=0.0 Peak 2 (9.32, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (9.05, 1.10, 22.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (8.81, -0.03, 22.36 ppm): 4 chemical-shift based assignments, quality = 0.319, support = 0.624, residual support = 0.744: HN ASN 57 - QD1 LEU 74 25.000% * 49.1914% (0.37 0.75 0.93) = 49.191% kept HN LYS+ 32 - QD1 LEU 74 25.000% * 22.9547% (0.35 0.37 0.11) = 22.955% kept HN LYS+ 60 - QD1 LEU 74 25.000% * 17.3488% (0.29 0.34 0.15) = 17.349% kept HN SER 69 - QD1 LEU 74 25.000% * 10.5051% (0.06 1.03 2.23) = 10.505% kept Peak 5 (8.60, 1.38, 22.40 ppm): 4 chemical-shift based assignments, quality = 0.5, support = 1.6, residual support = 2.42: HN THR 39 - QG2 THR 39 25.000% * 48.8191% (0.52 1.93 4.39) = 48.819% kept HN VAL 80 - QG2 THR 39 25.000% * 38.4576% (0.52 1.52 0.71) = 38.458% kept HN VAL 73 - QG2 THR 39 25.000% * 11.7598% (0.37 0.65 0.02) = 11.760% kept HN LYS+ 20 - QG2 THR 39 25.000% * 0.9636% (0.99 0.02 0.02) = 0.964% Peak 6 (8.47, -0.03, 22.34 ppm): 6 chemical-shift based assignments, quality = 0.274, support = 2.92, residual support = 42.9: HN LEU 74 - QD1 LEU 74 16.667% * 57.3462% (0.21 4.66 74.76) = 57.346% kept HN GLY 92 - QD1 LEU 74 16.667% * 14.9914% (0.39 0.65 0.02) = 14.991% kept HN LYS+ 113 - QD1 LEU 74 16.667% * 14.8067% (0.36 0.71 0.02) = 14.807% kept HN GLU- 18 - QD1 LEU 74 16.667% * 6.7122% (0.24 0.47 0.65) = 6.712% kept HN GLU- 107 - QD1 LEU 74 16.667% * 5.9511% (0.39 0.26 0.02) = 5.951% kept HN GLU- 10 - QD1 LEU 74 16.667% * 0.1924% (0.17 0.02 0.02) = 0.192% Peak 7 (7.34, 4.28, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (7.33, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (7.21, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (7.07, -0.03, 22.30 ppm): 3 chemical-shift based assignments, quality = 0.243, support = 1.84, residual support = 11.1: QD TYR 83 - QD1 LEU 74 33.333% * 68.8775% (0.29 2.06 11.40) = 68.877% kept HE21 GLN 16 - QD1 LEU 74 33.333% * 24.9781% (0.14 1.55 12.10) = 24.978% kept QE PHE 21 - QD1 LEU 74 33.333% * 6.1444% (0.09 0.59 3.99) = 6.144% kept Peak 11 (7.02, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (6.90, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (6.73, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.84, 4.05, 63.83 ppm): 6 chemical-shift based assignments, quality = 0.282, support = 0.02, residual support = 0.02: HA MET 97 - HB2 SER 49 16.667% * 39.2322% (0.46 0.02 0.02) = 39.232% kept HA MET 97 - HB3 SER 77 16.667% * 18.3254% (0.22 0.02 0.02) = 18.325% kept HA GLU- 107 - HB2 SER 49 16.667% * 16.1288% (0.19 0.02 0.02) = 16.129% kept HA THR 95 - HB2 SER 49 16.667% * 12.8007% (0.15 0.02 0.02) = 12.801% kept HA GLU- 107 - HB3 SER 77 16.667% * 7.5338% (0.09 0.02 0.02) = 7.534% kept HA THR 95 - HB3 SER 77 16.667% * 5.9792% (0.07 0.02 0.02) = 5.979% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 15 (4.83, 3.86, 63.83 ppm): 6 chemical-shift based assignments, quality = 0.387, support = 0.02, residual support = 0.02: HA MET 97 - HA VAL 125 16.667% * 43.3488% (0.60 0.02 0.02) = 43.349% kept HA GLU- 107 - HA VAL 125 16.667% * 23.2675% (0.32 0.02 0.02) = 23.267% kept HA MET 97 - HB3 SER 88 16.667% * 15.1333% (0.21 0.02 0.02) = 15.133% kept HA GLU- 107 - HB3 SER 88 16.667% * 8.1228% (0.11 0.02 0.02) = 8.123% kept HA MET 97 - HB3 SER 77 16.667% * 6.5903% (0.09 0.02 0.02) = 6.590% kept HA GLU- 107 - HB3 SER 77 16.667% * 3.5373% (0.05 0.02 0.02) = 3.537% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 16 (4.79, 1.38, 22.41 ppm): 6 chemical-shift based assignments, quality = 0.842, support = 0.667, residual support = 0.434: HA PRO 116 - QG2 THR 39 16.667% * 52.4536% (0.93 0.75 0.63) = 52.454% kept HA ASP- 115 - QG2 THR 39 16.667% * 38.5926% (0.82 0.62 0.15) = 38.593% kept HD3 PRO 52 - QG2 THR 39 16.667% * 5.7843% (0.14 0.54 0.82) = 5.784% kept HA LYS+ 113 - QG2 THR 39 16.667% * 1.4754% (0.98 0.02 0.02) = 1.475% kept HA ASN 15 - QG2 THR 39 16.667% * 1.3650% (0.91 0.02 0.02) = 1.365% kept HA GLU- 107 - QG2 THR 39 16.667% * 0.3292% (0.22 0.02 0.02) = 0.329% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 17 (4.80, 0.58, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.52, 1.38, 22.37 ppm): 10 chemical-shift based assignments, quality = 0.458, support = 0.779, residual support = 0.693: T HD3 PRO 52 - QG2 THR 39 10.000% * 48.1059% (0.26 10.00 0.54 0.82) = 48.106% kept HA LYS+ 78 - QG2 THR 39 10.000% * 28.6823% (0.96 1.00 0.87 0.28) = 28.682% kept HA THR 79 - QG2 THR 39 10.000% * 15.2785% (0.28 1.00 1.60 1.43) = 15.278% kept HA VAL 73 - QG2 THR 39 10.000% * 3.8248% (0.30 1.00 0.37 0.02) = 3.825% kept HA SER 77 - QG2 THR 39 10.000% * 2.6638% (0.20 1.00 0.39 0.02) = 2.664% kept HA GLU- 10 - QG2 THR 39 10.000% * 0.4167% (0.60 1.00 0.02 0.02) = 0.417% HB THR 46 - QG2 THR 39 10.000% * 0.3615% (0.52 1.00 0.02 0.02) = 0.361% HA LYS+ 55 - QG2 THR 39 10.000% * 0.3615% (0.52 1.00 0.02 0.02) = 0.361% HA LEU 17 - QG2 THR 39 10.000% * 0.2121% (0.31 1.00 0.02 0.29) = 0.212% HA CYS 123 - QG2 THR 39 10.000% * 0.0930% (0.13 1.00 0.02 0.02) = 0.093% 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): 56 chemical-shift based assignments, quality = 0.203, support = 0.945, residual support = 3.32: O HA SER 88 - HB3 SER 88 1.786% * 27.1983% (0.03 10.0 1.51 9.22) = 27.198% kept HD3 PRO 52 - HB2 SER 77 1.786% * 18.9274% (0.24 1.0 1.45 2.68) = 18.927% kept HA TRP 51 - HA VAL 125 1.786% * 18.8359% (0.64 1.0 0.54 0.02) = 18.836% kept HD3 PRO 52 - HB3 SER 77 1.786% * 8.4941% (0.11 1.0 1.46 2.68) = 8.494% kept HA TRP 51 - HB3 SER 77 1.786% * 4.0807% (0.28 1.0 0.27 0.02) = 4.081% kept HD3 PRO 52 - HA VAL 125 1.786% * 3.8329% (0.24 1.0 0.29 0.15) = 3.833% kept HD3 PRO 52 - HB3 SER 88 1.786% * 1.1510% (0.02 1.0 1.06 5.75) = 1.151% kept HA ALA 37 - HA VAL 125 1.786% * 0.7835% (0.71 1.0 0.02 0.02) = 0.783% HA ASN 57 - HA VAL 125 1.786% * 0.7817% (0.71 1.0 0.02 0.02) = 0.782% HA VAL 73 - HA VAL 125 1.786% * 0.7804% (0.71 1.0 0.02 0.02) = 0.780% HA LYS+ 60 - HA VAL 125 1.786% * 0.7766% (0.70 1.0 0.02 0.02) = 0.777% HA ALA 37 - HB2 SER 77 1.786% * 0.7642% (0.69 1.0 0.02 0.02) = 0.764% HA ASN 57 - HB2 SER 77 1.786% * 0.7625% (0.69 1.0 0.02 0.02) = 0.762% HA VAL 73 - HB2 SER 77 1.786% * 0.7611% (0.69 1.0 0.02 0.02) = 0.761% HA LYS+ 60 - HB2 SER 77 1.786% * 0.7574% (0.69 1.0 0.02 0.02) = 0.757% HA THR 38 - HA VAL 125 1.786% * 0.7411% (0.67 1.0 0.02 0.02) = 0.741% HA THR 38 - HB2 SER 77 1.786% * 0.7229% (0.65 1.0 0.02 0.02) = 0.723% HA TRP 51 - HB2 SER 77 1.786% * 0.6853% (0.62 1.0 0.02 0.02) = 0.685% HB3 HIS+ 4 - HA VAL 125 1.786% * 0.6274% (0.57 1.0 0.02 0.02) = 0.627% HB3 HIS+ 4 - HB2 SER 77 1.786% * 0.6119% (0.55 1.0 0.02 1.67) = 0.612% HA2 GLY 26 - HA VAL 125 1.786% * 0.5382% (0.49 1.0 0.02 0.02) = 0.538% HA2 GLY 26 - HB2 SER 77 1.786% * 0.5249% (0.48 1.0 0.02 0.02) = 0.525% HA SER 88 - HA VAL 125 1.786% * 0.4436% (0.40 1.0 0.02 0.02) = 0.444% HA LYS+ 117 - HA VAL 125 1.786% * 0.4436% (0.40 1.0 0.02 0.02) = 0.444% HA SER 88 - HB2 SER 77 1.786% * 0.4327% (0.39 1.0 0.02 0.02) = 0.433% HA LYS+ 117 - HB2 SER 77 1.786% * 0.4327% (0.39 1.0 0.02 0.02) = 0.433% HA MET 1 - HA VAL 125 1.786% * 0.3513% (0.32 1.0 0.02 0.02) = 0.351% HA MET 1 - HB2 SER 77 1.786% * 0.3426% (0.31 1.0 0.02 0.02) = 0.343% HA ALA 37 - HB3 SER 77 1.786% * 0.3415% (0.31 1.0 0.02 0.02) = 0.341% HA ASN 57 - HB3 SER 77 1.786% * 0.3407% (0.31 1.0 0.02 0.02) = 0.341% HA VAL 73 - HB3 SER 77 1.786% * 0.3401% (0.31 1.0 0.02 0.02) = 0.340% HA LYS+ 60 - HB3 SER 77 1.786% * 0.3384% (0.31 1.0 0.02 0.02) = 0.338% HA THR 38 - HB3 SER 77 1.786% * 0.3230% (0.29 1.0 0.02 0.02) = 0.323% HB3 HIS+ 4 - HB3 SER 77 1.786% * 0.2734% (0.25 1.0 0.02 1.67) = 0.273% HA1 GLY 26 - HA VAL 125 1.786% * 0.2673% (0.24 1.0 0.02 0.02) = 0.267% HA1 GLY 26 - HB2 SER 77 1.786% * 0.2607% (0.24 1.0 0.02 0.02) = 0.261% HA2 GLY 26 - HB3 SER 77 1.786% * 0.2345% (0.21 1.0 0.02 0.02) = 0.235% HA HIS+ 3 - HA VAL 125 1.786% * 0.1954% (0.18 1.0 0.02 0.02) = 0.195% HA LYS+ 117 - HB3 SER 77 1.786% * 0.1933% (0.18 1.0 0.02 0.02) = 0.193% HA SER 88 - HB3 SER 77 1.786% * 0.1933% (0.18 1.0 0.02 0.02) = 0.193% HA HIS+ 3 - HB2 SER 77 1.786% * 0.1906% (0.17 1.0 0.02 0.22) = 0.191% HA MET 1 - HB3 SER 77 1.786% * 0.1531% (0.14 1.0 0.02 0.02) = 0.153% HA1 GLY 26 - HB3 SER 77 1.786% * 0.1165% (0.11 1.0 0.02 0.02) = 0.116% HA HIS+ 3 - HB3 SER 77 1.786% * 0.0851% (0.08 1.0 0.02 0.22) = 0.085% HA ALA 37 - HB3 SER 88 1.786% * 0.0636% (0.06 1.0 0.02 0.02) = 0.064% HA ASN 57 - HB3 SER 88 1.786% * 0.0635% (0.06 1.0 0.02 0.02) = 0.063% HA VAL 73 - HB3 SER 88 1.786% * 0.0633% (0.06 1.0 0.02 0.02) = 0.063% HA LYS+ 60 - HB3 SER 88 1.786% * 0.0630% (0.06 1.0 0.02 0.02) = 0.063% HA THR 38 - HB3 SER 88 1.786% * 0.0602% (0.05 1.0 0.02 0.02) = 0.060% HA TRP 51 - HB3 SER 88 1.786% * 0.0570% (0.05 1.0 0.02 0.02) = 0.057% HB3 HIS+ 4 - HB3 SER 88 1.786% * 0.0509% (0.05 1.0 0.02 0.02) = 0.051% HA2 GLY 26 - HB3 SER 88 1.786% * 0.0437% (0.04 1.0 0.02 0.02) = 0.044% HA LYS+ 117 - HB3 SER 88 1.786% * 0.0360% (0.03 1.0 0.02 0.02) = 0.036% HA MET 1 - HB3 SER 88 1.786% * 0.0285% (0.03 1.0 0.02 0.02) = 0.029% HA1 GLY 26 - HB3 SER 88 1.786% * 0.0217% (0.02 1.0 0.02 0.02) = 0.022% HA HIS+ 3 - HB3 SER 88 1.786% * 0.0159% (0.01 1.0 0.02 0.02) = 0.016% 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): 2 diagonal assignments: HB2 SER 49 - HB2 SER 49 (0.65) kept HB3 SER 77 - HB3 SER 77 (0.10) kept Peak 29 (4.02, 1.38, 22.37 ppm): 7 chemical-shift based assignments, quality = 0.595, support = 0.954, residual support = 3.16: O HB THR 39 - QG2 THR 39 14.286% * 43.6122% (0.41 10.0 1.00 1.00 4.39) = 43.612% kept T HD3 PRO 52 - QG2 THR 39 14.286% * 33.9763% (0.59 1.0 10.00 0.54 0.82) = 33.976% kept HB THR 38 - QG2 THR 39 14.286% * 18.6039% (0.99 1.0 1.00 1.77 5.22) = 18.604% kept T HA LYS+ 44 - QG2 THR 39 14.286% * 2.0528% (0.96 1.0 10.00 0.02 0.02) = 2.053% kept HB3 SER 77 - QG2 THR 39 14.286% * 1.6279% (0.77 1.0 1.00 0.20 0.02) = 1.628% kept HB3 HIS+ 5 - QG2 THR 39 14.286% * 0.0796% (0.37 1.0 1.00 0.02 0.02) = 0.080% HB3 SER 85 - QG2 THR 39 14.286% * 0.0472% (0.22 1.0 1.00 0.02 0.02) = 0.047% Peak 30 (3.95, -0.03, 22.35 ppm): 10 chemical-shift based assignments, quality = 0.248, support = 3.53, residual support = 129.8: T HD3 PRO 52 - QD1 LEU 74 10.000% * 82.8158% (0.26 10.00 3.76 147.26) = 82.816% kept HA LEU 74 - QD1 LEU 74 10.000% * 10.2538% (0.18 1.00 3.55 74.76) = 10.254% kept HA VAL 122 - QD1 LEU 74 10.000% * 3.1565% (0.28 1.00 0.71 2.84) = 3.157% kept HB3 CYS 121 - QD1 LEU 74 10.000% * 2.9666% (0.23 1.00 0.81 3.75) = 2.967% kept HA ILE 48 - QD1 LEU 74 10.000% * 0.3193% (0.07 1.00 0.29 3.79) = 0.319% HA1 GLY 114 - QD1 LEU 74 10.000% * 0.1285% (0.40 1.00 0.02 0.02) = 0.129% HA LYS+ 44 - QD1 LEU 74 10.000% * 0.1227% (0.38 1.00 0.02 0.58) = 0.123% HB3 SER 77 - QD1 LEU 74 10.000% * 0.1103% (0.34 1.00 0.02 0.02) = 0.110% HA ALA 93 - QD1 LEU 74 10.000% * 0.0781% (0.24 1.00 0.02 0.02) = 0.078% HB THR 96 - QD1 LEU 74 10.000% * 0.0483% (0.15 1.00 0.02 0.28) = 0.048% Peak 33 (3.88, 4.05, 63.82 ppm): 1 diagonal assignment: HB3 SER 77 - HB3 SER 77 (0.08) kept Peak 34 (3.86, 3.85, 63.84 ppm): 2 diagonal assignments: HA VAL 125 - HA VAL 125 (0.24) kept HB3 SER 88 - HB3 SER 88 (0.24) kept Peak 35 (3.87, 3.49, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (3.75, 3.72, 63.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (3.59, 3.87, 63.87 ppm): 20 chemical-shift based assignments, quality = 0.328, support = 1.05, residual support = 2.67: T HD3 PRO 52 - HA VAL 125 5.000% * 26.5884% (0.80 10.00 0.29 0.15) = 26.588% kept T HD3 PRO 52 - HB2 SER 77 5.000% * 25.6578% (0.15 10.00 1.45 2.68) = 25.658% kept T HD3 PRO 52 - HB3 SER 77 5.000% * 24.5798% (0.15 10.00 1.46 2.68) = 24.580% kept T HD3 PRO 52 - HB3 SER 88 5.000% * 22.4254% (0.18 10.00 1.06 5.75) = 22.425% kept HA ILE 48 - HA VAL 125 5.000% * 0.1667% (0.72 1.00 0.02 0.02) = 0.167% HD2 PRO 104 - HA VAL 125 5.000% * 0.1531% (0.66 1.00 0.02 0.02) = 0.153% HD2 PRO 31 - HA VAL 125 5.000% * 0.1110% (0.48 1.00 0.02 0.02) = 0.111% HA ILE 48 - HB3 SER 88 5.000% * 0.0380% (0.16 1.00 0.02 0.02) = 0.038% HD2 PRO 112 - HA VAL 125 5.000% * 0.0369% (0.16 1.00 0.02 0.02) = 0.037% HD2 PRO 104 - HB3 SER 88 5.000% * 0.0349% (0.15 1.00 0.02 0.02) = 0.035% HA ILE 48 - HB2 SER 77 5.000% * 0.0318% (0.14 1.00 0.02 0.02) = 0.032% HA ILE 48 - HB3 SER 77 5.000% * 0.0303% (0.13 1.00 0.02 0.02) = 0.030% HD2 PRO 104 - HB2 SER 77 5.000% * 0.0292% (0.13 1.00 0.02 0.02) = 0.029% HD2 PRO 104 - HB3 SER 77 5.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.028% HD2 PRO 31 - HB3 SER 88 5.000% * 0.0253% (0.11 1.00 0.02 0.02) = 0.025% HD2 PRO 31 - HB2 SER 77 5.000% * 0.0211% (0.09 1.00 0.02 0.02) = 0.021% HD2 PRO 31 - HB3 SER 77 5.000% * 0.0202% (0.09 1.00 0.02 0.02) = 0.020% HD2 PRO 112 - HB3 SER 88 5.000% * 0.0084% (0.04 1.00 0.02 0.02) = 0.008% HD2 PRO 112 - HB2 SER 77 5.000% * 0.0070% (0.03 1.00 0.02 0.02) = 0.007% HD2 PRO 112 - HB3 SER 77 5.000% * 0.0067% (0.03 1.00 0.02 0.02) = 0.007% Peak 39 (3.52, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (3.53, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.357, support = 3.73, residual support = 146.0: T HD3 PRO 52 - QD1 LEU 74 50.000% * 99.1721% (0.36 10.00 3.76 147.26) = 99.172% kept HA ILE 48 - QD1 LEU 74 50.000% * 0.8279% (0.21 1.00 0.29 3.79) = 0.828% Peak 41 (3.08, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.26, 0.95, 22.31 ppm): 18 chemical-shift based assignments, quality = 0.323, support = 1.68, residual support = 8.54: T HD3 PRO 52 - QG2 VAL 62 5.556% * 66.8234% (0.45 10.00 1.33 9.00) = 66.823% kept T HD3 PRO 52 - QG2 VAL 73 5.556% * 19.2120% (0.09 10.00 2.89 10.98) = 19.212% kept T HD3 PRO 52 - QG2 VAL 99 5.556% * 12.9277% (0.06 10.00 1.85 3.23) = 12.928% kept HA1 GLY 58 - QG2 VAL 62 5.556% * 0.5020% (0.36 1.00 0.12 0.02) = 0.502% HB VAL 80 - QG2 VAL 62 5.556% * 0.1635% (0.73 1.00 0.02 0.02) = 0.163% HG2 GLU- 56 - QG2 VAL 62 5.556% * 0.0917% (0.41 1.00 0.02 0.02) = 0.092% HG3 GLU- 10 - QG2 VAL 62 5.556% * 0.0845% (0.38 1.00 0.02 0.02) = 0.084% HG3 GLU- 75 - QG2 VAL 62 5.556% * 0.0420% (0.19 1.00 0.02 0.02) = 0.042% HB VAL 80 - QG2 VAL 73 5.556% * 0.0313% (0.14 1.00 0.02 0.15) = 0.031% HB VAL 80 - QG2 VAL 99 5.556% * 0.0228% (0.10 1.00 0.02 0.02) = 0.023% HG2 GLU- 56 - QG2 VAL 73 5.556% * 0.0176% (0.08 1.00 0.02 0.02) = 0.018% HG3 GLU- 10 - QG2 VAL 73 5.556% * 0.0162% (0.07 1.00 0.02 0.02) = 0.016% HA1 GLY 58 - QG2 VAL 73 5.556% * 0.0156% (0.07 1.00 0.02 0.02) = 0.016% HG2 GLU- 56 - QG2 VAL 99 5.556% * 0.0128% (0.06 1.00 0.02 0.02) = 0.013% HG3 GLU- 10 - QG2 VAL 99 5.556% * 0.0118% (0.05 1.00 0.02 0.02) = 0.012% HA1 GLY 58 - QG2 VAL 99 5.556% * 0.0114% (0.05 1.00 0.02 0.02) = 0.011% HG3 GLU- 75 - QG2 VAL 73 5.556% * 0.0080% (0.04 1.00 0.02 0.02) = 0.008% HG3 GLU- 75 - QG2 VAL 99 5.556% * 0.0058% (0.03 1.00 0.02 0.02) = 0.006% Peak 44 (2.19, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.15, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (1.92, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (1.86, -0.03, 22.32 ppm): 10 chemical-shift based assignments, quality = 0.12, support = 3.16, residual support = 119.6: T HD3 PRO 52 - QD1 LEU 74 10.000% * 80.5058% (0.10 10.00 3.76 147.26) = 80.506% kept HB2 LYS+ 66 - QD1 LEU 74 10.000% * 8.6827% (0.21 1.00 1.03 12.29) = 8.683% kept HB3 ARG+ 84 - QD1 LEU 74 10.000% * 3.8864% (0.15 1.00 0.64 0.17) = 3.886% kept T HB3 LYS+ 72 - QD1 LEU 74 10.000% * 2.7465% (0.34 10.00 0.02 0.02) = 2.746% kept HB3 PRO 59 - QD1 LEU 74 10.000% * 2.2499% (0.15 1.00 0.37 0.02) = 2.250% kept HB2 PRO 59 - QD1 LEU 74 10.000% * 1.3646% (0.09 1.00 0.37 0.02) = 1.365% kept HB2 PRO 104 - QD1 LEU 74 10.000% * 0.2814% (0.35 1.00 0.02 0.46) = 0.281% HG3 PRO 112 - QD1 LEU 74 10.000% * 0.1223% (0.15 1.00 0.02 0.02) = 0.122% HG3 LYS+ 120 - QD1 LEU 74 10.000% * 0.1015% (0.13 1.00 0.02 0.22) = 0.101% HB2 GLU- 10 - QD1 LEU 74 10.000% * 0.0589% (0.07 1.00 0.02 0.02) = 0.059% Peak 50 (1.74, 0.95, 22.34 ppm): 21 chemical-shift based assignments, quality = 0.207, support = 1.25, residual support = 7.11: HD3 PRO 52 - QG2 VAL 62 4.762% * 38.3010% (0.19 1.33 9.00) = 38.301% kept HB ILE 48 - QG2 VAL 62 4.762% * 23.1431% (0.33 0.46 5.78) = 23.143% kept HD3 PRO 52 - QG2 VAL 73 4.762% * 16.4528% (0.04 2.89 10.98) = 16.453% kept HD3 PRO 52 - QG2 VAL 99 4.762% * 8.0132% (0.03 1.85 3.23) = 8.013% kept HB2 GLN 16 - QG2 VAL 62 4.762% * 3.9067% (0.20 0.13 6.77) = 3.907% kept HB3 GLU- 50 - QG2 VAL 62 4.762% * 2.2442% (0.73 0.02 0.02) = 2.244% kept HB VAL 94 - QG2 VAL 62 4.762% * 1.7381% (0.57 0.02 0.02) = 1.738% kept HB2 HIS+ 7 - QG2 VAL 62 4.762% * 1.6297% (0.53 0.02 0.02) = 1.630% kept HB2 ARG+ 84 - QG2 VAL 62 4.762% * 1.5212% (0.50 0.02 0.02) = 1.521% kept HB3 GLU- 50 - QG2 VAL 73 4.762% * 0.4452% (0.15 0.02 0.02) = 0.445% HB VAL 94 - QG2 VAL 73 4.762% * 0.3448% (0.11 0.02 1.03) = 0.345% HB3 GLU- 50 - QG2 VAL 99 4.762% * 0.3380% (0.11 0.02 0.02) = 0.338% HB2 HIS+ 7 - QG2 VAL 73 4.762% * 0.3233% (0.11 0.02 0.02) = 0.323% HB2 ARG+ 84 - QG2 VAL 73 4.762% * 0.3018% (0.10 0.02 0.02) = 0.302% HB VAL 94 - QG2 VAL 99 4.762% * 0.2618% (0.09 0.02 0.02) = 0.262% HB2 HIS+ 7 - QG2 VAL 99 4.762% * 0.2454% (0.08 0.02 0.02) = 0.245% HB2 ARG+ 84 - QG2 VAL 99 4.762% * 0.2291% (0.07 0.02 0.02) = 0.229% HB ILE 48 - QG2 VAL 73 4.762% * 0.2000% (0.07 0.02 0.18) = 0.200% HB ILE 48 - QG2 VAL 99 4.762% * 0.1519% (0.05 0.02 0.02) = 0.152% HB2 GLN 16 - QG2 VAL 73 4.762% * 0.1187% (0.04 0.02 1.72) = 0.119% HB2 GLN 16 - QG2 VAL 99 4.762% * 0.0901% (0.03 0.02 0.61) = 0.090% Peak 51 (1.68, -0.03, 22.32 ppm): 11 chemical-shift based assignments, quality = 0.167, support = 2.72, residual support = 86.0: T HD3 PRO 52 - QD1 LEU 74 9.091% * 56.1709% (0.07 10.00 3.76 147.26) = 56.171% kept HG2 LYS+ 66 - QD1 LEU 74 9.091% * 24.0858% (0.32 1.00 1.99 12.29) = 24.086% kept HG3 ARG+ 84 - QD1 LEU 74 9.091% * 7.1020% (0.14 1.00 1.38 0.17) = 7.102% kept HB3 GLU- 18 - QD1 LEU 74 9.091% * 4.2251% (0.39 1.00 0.29 0.65) = 4.225% kept HB2 GLU- 18 - QD1 LEU 74 9.091% * 4.1415% (0.38 1.00 0.29 0.65) = 4.141% kept HD3 LYS+ 66 - QD1 LEU 74 9.091% * 2.3108% (0.26 1.00 0.24 12.29) = 2.311% kept HB3 MET 97 - QD1 LEU 74 9.091% * 1.0351% (0.07 1.00 0.39 0.48) = 1.035% kept HB VAL 99 - QD1 LEU 74 9.091% * 0.2918% (0.39 1.00 0.02 0.02) = 0.292% HD3 LYS+ 55 - QD1 LEU 74 9.091% * 0.2918% (0.39 1.00 0.02 0.02) = 0.292% HB3 MET 126 - QD1 LEU 74 9.091% * 0.2421% (0.32 1.00 0.02 0.02) = 0.242% HB2 HIS+ 8 - QD1 LEU 74 9.091% * 0.1031% (0.14 1.00 0.02 0.02) = 0.103% Peak 52 (1.63, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 7 chemical-shift based assignments, quality = 0.139, support = 3.0, residual support = 76.3: O HG LEU 74 - QD1 LEU 74 14.286% * 61.6740% (0.09 10.0 3.45 74.76) = 61.674% kept HB3 LEU 67 - QD1 LEU 74 14.286% * 19.3417% (0.23 1.0 2.46 21.97) = 19.342% kept HG3 PRO 52 - QD1 LEU 74 14.286% * 17.6259% (0.23 1.0 2.24 147.26) = 17.626% kept HB2 LYS+ 72 - QD1 LEU 74 14.286% * 0.5695% (0.12 1.0 0.14 0.02) = 0.570% HG3 LYS+ 72 - QD1 LEU 74 14.286% * 0.4647% (0.08 1.0 0.16 0.02) = 0.465% QB ALA 70 - QD1 LEU 74 14.286% * 0.2595% (0.37 1.0 0.02 0.02) = 0.260% HD3 LYS+ 108 - QD1 LEU 74 14.286% * 0.0647% (0.09 1.0 0.02 0.12) = 0.065% Peak 59 (1.38, 1.38, 22.39 ppm): 1 diagonal assignment: QG2 THR 39 - QG2 THR 39 (0.99) kept Peak 60 (1.39, 1.10, 22.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 5 chemical-shift based assignments, quality = 0.931, support = 0.877, residual support = 0.967: QG2 THR 79 - QG2 THR 39 20.000% * 67.1889% (0.94 1.13 1.43) = 67.189% kept HG LEU 74 - QG2 THR 39 20.000% * 26.9838% (0.99 0.43 0.02) = 26.984% kept QG2 THR 96 - QG2 THR 39 20.000% * 2.3533% (0.41 0.09 0.02) = 2.353% kept QG2 THR 95 - QG2 THR 39 20.000% * 2.2801% (0.45 0.08 0.02) = 2.280% kept QG2 THR 61 - QG2 THR 39 20.000% * 1.1938% (0.94 0.02 0.02) = 1.194% kept Peak 66 (0.95, 0.59, 22.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (0.92, 3.87, 63.78 ppm): 72 chemical-shift based assignments, quality = 0.235, support = 1.0, residual support = 2.39: QG2 VAL 87 - HB3 SER 88 1.389% * 33.9383% (0.18 2.00 4.31) = 33.938% kept HG2 LYS+ 78 - HB3 SER 77 1.389% * 9.2535% (0.09 1.14 4.74) = 9.253% kept HG2 LYS+ 78 - HB2 SER 77 1.389% * 8.5970% (0.08 1.14 4.74) = 8.597% kept QD1 ILE 100 - HB3 SER 88 1.389% * 7.3966% (0.08 0.95 0.98) = 7.397% kept QG2 VAL 73 - HA VAL 125 1.389% * 6.8067% (0.86 0.08 0.02) = 6.807% kept HD3 LYS+ 120 - HB3 SER 88 1.389% * 6.6561% (0.24 0.30 0.02) = 6.656% kept HG LEU 74 - HB3 SER 88 1.389% * 5.6203% (0.15 0.40 0.02) = 5.620% kept HD3 LYS+ 120 - HA VAL 125 1.389% * 1.6232% (0.86 0.02 0.02) = 1.623% kept QG2 VAL 99 - HA VAL 125 1.389% * 1.5911% (0.84 0.02 0.02) = 1.591% kept HG13 ILE 68 - HA VAL 125 1.389% * 1.2854% (0.68 0.02 0.02) = 1.285% kept HG2 LYS+ 78 - HA VAL 125 1.389% * 1.2854% (0.68 0.02 0.02) = 1.285% kept QG2 VAL 87 - HA VAL 125 1.389% * 1.2214% (0.65 0.02 0.02) = 1.221% kept QD1 LEU 67 - HA VAL 125 1.389% * 1.1554% (0.61 0.02 0.02) = 1.155% kept HG LEU 74 - HA VAL 125 1.389% * 1.0202% (0.54 0.02 0.02) = 1.020% kept QG1 VAL 47 - HA VAL 125 1.389% * 1.0202% (0.54 0.02 0.02) = 1.020% kept QG2 VAL 105 - HA VAL 125 1.389% * 0.9523% (0.50 0.02 0.02) = 0.952% QD1 LEU 17 - HA VAL 125 1.389% * 0.8187% (0.43 0.02 0.02) = 0.819% QG1 VAL 105 - HA VAL 125 1.389% * 0.7541% (0.40 0.02 0.02) = 0.754% QD1 ILE 100 - HA VAL 125 1.389% * 0.5600% (0.30 0.02 0.02) = 0.560% QG2 VAL 73 - HB3 SER 88 1.389% * 0.4507% (0.24 0.02 0.02) = 0.451% QG2 VAL 99 - HB3 SER 88 1.389% * 0.4417% (0.23 0.02 0.02) = 0.442% QG1 VAL 80 - HA VAL 125 1.389% * 0.3745% (0.20 0.02 0.02) = 0.374% HG13 ILE 68 - HB3 SER 88 1.389% * 0.3569% (0.19 0.02 0.02) = 0.357% HG2 LYS+ 78 - HB3 SER 88 1.389% * 0.3569% (0.19 0.02 0.02) = 0.357% HG12 ILE 29 - HA VAL 125 1.389% * 0.3329% (0.18 0.02 0.02) = 0.333% QD1 LEU 67 - HB3 SER 88 1.389% * 0.3208% (0.17 0.02 0.02) = 0.321% QG2 VAL 62 - HA VAL 125 1.389% * 0.2946% (0.16 0.02 0.02) = 0.295% QG1 VAL 47 - HB3 SER 88 1.389% * 0.2832% (0.15 0.02 0.02) = 0.283% QG2 VAL 105 - HB3 SER 88 1.389% * 0.2644% (0.14 0.02 0.02) = 0.264% HG12 ILE 68 - HA VAL 125 1.389% * 0.2276% (0.12 0.02 0.02) = 0.228% QG2 ILE 29 - HA VAL 125 1.389% * 0.2276% (0.12 0.02 0.02) = 0.228% QD1 LEU 17 - HB3 SER 88 1.389% * 0.2273% (0.12 0.02 0.02) = 0.227% QG1 VAL 105 - HB3 SER 88 1.389% * 0.2094% (0.11 0.02 0.02) = 0.209% QG2 VAL 73 - HB3 SER 77 1.389% * 0.2048% (0.11 0.02 0.02) = 0.205% HD3 LYS+ 120 - HB3 SER 77 1.389% * 0.2048% (0.11 0.02 0.02) = 0.205% QG2 VAL 99 - HB3 SER 77 1.389% * 0.2008% (0.11 0.02 0.02) = 0.201% QG2 VAL 73 - HB2 SER 77 1.389% * 0.1903% (0.10 0.02 0.02) = 0.190% HD3 LYS+ 120 - HB2 SER 77 1.389% * 0.1903% (0.10 0.02 0.02) = 0.190% QG2 VAL 99 - HB2 SER 77 1.389% * 0.1865% (0.10 0.02 0.02) = 0.187% HG13 ILE 68 - HB3 SER 77 1.389% * 0.1622% (0.09 0.02 0.02) = 0.162% QG2 VAL 87 - HB3 SER 77 1.389% * 0.1541% (0.08 0.02 0.02) = 0.154% HG13 ILE 68 - HB2 SER 77 1.389% * 0.1507% (0.08 0.02 0.02) = 0.151% QD1 LEU 67 - HB3 SER 77 1.389% * 0.1458% (0.08 0.02 0.02) = 0.146% QG2 VAL 87 - HB2 SER 77 1.389% * 0.1432% (0.08 0.02 0.02) = 0.143% QD1 LEU 67 - HB2 SER 77 1.389% * 0.1355% (0.07 0.02 0.02) = 0.135% HG LEU 74 - HB3 SER 77 1.389% * 0.1287% (0.07 0.02 0.02) = 0.129% QG1 VAL 47 - HB3 SER 77 1.389% * 0.1287% (0.07 0.02 0.02) = 0.129% QG2 VAL 105 - HB3 SER 77 1.389% * 0.1202% (0.06 0.02 0.02) = 0.120% HG LEU 74 - HB2 SER 77 1.389% * 0.1196% (0.06 0.02 0.02) = 0.120% QG1 VAL 47 - HB2 SER 77 1.389% * 0.1196% (0.06 0.02 0.02) = 0.120% QG2 VAL 105 - HB2 SER 77 1.389% * 0.1116% (0.06 0.02 0.02) = 0.112% QG1 VAL 80 - HB3 SER 88 1.389% * 0.1040% (0.05 0.02 0.02) = 0.104% QD1 LEU 17 - HB3 SER 77 1.389% * 0.1033% (0.05 0.02 0.02) = 0.103% QD1 LEU 17 - HB2 SER 77 1.389% * 0.0960% (0.05 0.02 0.02) = 0.096% QG1 VAL 105 - HB3 SER 77 1.389% * 0.0952% (0.05 0.02 0.02) = 0.095% HG12 ILE 29 - HB3 SER 88 1.389% * 0.0924% (0.05 0.02 0.02) = 0.092% QG1 VAL 105 - HB2 SER 77 1.389% * 0.0884% (0.05 0.02 0.02) = 0.088% QG2 VAL 62 - HB3 SER 88 1.389% * 0.0818% (0.04 0.02 0.02) = 0.082% QD1 ILE 100 - HB3 SER 77 1.389% * 0.0707% (0.04 0.02 0.02) = 0.071% QD1 ILE 100 - HB2 SER 77 1.389% * 0.0656% (0.03 0.02 0.02) = 0.066% QG2 ILE 29 - HB3 SER 88 1.389% * 0.0632% (0.03 0.02 0.02) = 0.063% HG12 ILE 68 - HB3 SER 88 1.389% * 0.0632% (0.03 0.02 0.02) = 0.063% QG1 VAL 80 - HB3 SER 77 1.389% * 0.0473% (0.02 0.02 0.23) = 0.047% QG1 VAL 80 - HB2 SER 77 1.389% * 0.0439% (0.02 0.02 0.23) = 0.044% HG12 ILE 29 - HB3 SER 77 1.389% * 0.0420% (0.02 0.02 0.02) = 0.042% HG12 ILE 29 - HB2 SER 77 1.389% * 0.0390% (0.02 0.02 0.02) = 0.039% QG2 VAL 62 - HB3 SER 77 1.389% * 0.0372% (0.02 0.02 0.02) = 0.037% QG2 VAL 62 - HB2 SER 77 1.389% * 0.0345% (0.02 0.02 0.02) = 0.035% QG2 ILE 29 - HB3 SER 77 1.389% * 0.0287% (0.02 0.02 0.02) = 0.029% HG12 ILE 68 - HB3 SER 77 1.389% * 0.0287% (0.02 0.02 0.02) = 0.029% QG2 ILE 29 - HB2 SER 77 1.389% * 0.0267% (0.01 0.02 0.02) = 0.027% HG12 ILE 68 - HB2 SER 77 1.389% * 0.0267% (0.01 0.02 0.02) = 0.027% Peak 69 (0.91, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (0.75, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.73, -0.03, 22.35 ppm): 12 chemical-shift based assignments, quality = 0.148, support = 2.17, residual support = 41.3: O HG LEU 74 - QD1 LEU 74 8.333% * 51.3062% (0.06 10.0 3.45 74.76) = 51.306% kept HG3 LYS+ 66 - QD1 LEU 74 8.333% * 12.4980% (0.27 1.0 1.06 12.29) = 12.498% kept QD1 LEU 9 - QD1 LEU 74 8.333% * 11.0004% (0.31 1.0 0.79 1.06) = 11.000% kept QG2 ILE 48 - QD1 LEU 74 8.333% * 9.6235% (0.20 1.0 1.10 3.79) = 9.624% kept QG2 ILE 101 - QD1 LEU 74 8.333% * 5.7260% (0.16 1.0 0.83 5.03) = 5.726% kept QD1 ILE 68 - QD1 LEU 74 8.333% * 3.6199% (0.35 1.0 0.24 4.53) = 3.620% kept HG2 LYS+ 120 - QD1 LEU 74 8.333% * 2.5528% (0.35 1.0 0.17 0.22) = 2.553% kept HG LEU 67 - QD1 LEU 74 8.333% * 2.0227% (0.06 1.0 0.75 21.97) = 2.023% kept HG2 PRO 59 - QD1 LEU 74 8.333% * 0.9847% (0.07 1.0 0.32 0.02) = 0.985% QD2 LEU 9 - QD1 LEU 74 8.333% * 0.3064% (0.35 1.0 0.02 1.06) = 0.306% QG2 VAL 40 - QD1 LEU 74 8.333% * 0.2983% (0.34 1.0 0.02 0.02) = 0.298% HB2 LEU 9 - QD1 LEU 74 8.333% * 0.0612% (0.07 1.0 0.02 1.06) = 0.061% Peak 77 (0.59, 0.58, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (0.58, 0.99, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (0.46, -0.03, 22.34 ppm): 3 chemical-shift based assignments, quality = 0.24, support = 3.31, residual support = 73.2: O T QD2 LEU 74 - QD1 LEU 74 33.333% * 97.7895% (0.24 10.0 10.00 3.38 74.76) = 97.790% kept QG2 ILE 68 - QD1 LEU 74 33.333% * 2.0870% (0.25 1.0 1.00 0.40 4.53) = 2.087% kept QD2 LEU 43 - QD1 LEU 74 33.333% * 0.1235% (0.30 1.0 1.00 0.02 2.42) = 0.123% Peak 80 (0.43, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.29, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 88 (-0.03, -0.03, 22.35 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (0.07) 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): 4 chemical-shift based assignments, quality = 0.155, support = 3.13, residual support = 21.5: HN VAL 62 - QG2 VAL 62 25.000% * 98.2737% (0.16 3.18 21.87) = 98.274% kept HN PHE 34 - QG2 VAL 62 25.000% * 0.7460% (0.19 0.02 0.02) = 0.746% HN THR 95 - QG2 VAL 62 25.000% * 0.5869% (0.15 0.02 0.02) = 0.587% HN SER 69 - QG2 VAL 62 25.000% * 0.3934% (0.10 0.02 0.02) = 0.393% Peak 93 (8.60, 1.10, 22.30 ppm): 5 chemical-shift based assignments, quality = 0.0672, support = 1.52, residual support = 1.99: HN VAL 80 - QG2 THR 79 20.000% * 66.9668% (0.07 1.88 2.31) = 66.967% kept HN THR 39 - QG2 THR 79 20.000% * 30.5537% (0.07 0.86 1.43) = 30.554% kept HN LYS+ 20 - QG2 THR 79 20.000% * 1.6956% (0.16 0.02 0.14) = 1.696% kept HN VAL 73 - QG2 THR 79 20.000% * 0.4810% (0.04 0.02 0.02) = 0.481% HN SER 85 - QG2 THR 79 20.000% * 0.3029% (0.03 0.02 0.02) = 0.303% Not enough quality. Peak unassigned. Peak 94 (8.59, 0.95, 22.22 ppm): 12 chemical-shift based assignments, quality = 0.265, support = 1.49, residual support = 4.21: HN VAL 73 - QG2 VAL 73 8.333% * 38.9399% (0.07 3.10 10.74) = 38.940% kept HN THR 39 - QG2 VAL 62 8.333% * 31.4785% (0.53 0.35 0.02) = 31.478% kept HN VAL 80 - QG2 VAL 73 8.333% * 15.5755% (0.09 1.02 0.15) = 15.576% kept HN VAL 80 - QG2 VAL 62 8.333% * 7.2844% (0.53 0.08 0.02) = 7.284% kept HN LYS+ 20 - QG2 VAL 73 8.333% * 2.3318% (0.09 0.15 0.02) = 2.332% kept HN LYS+ 20 - QG2 VAL 62 8.333% * 1.8621% (0.55 0.02 0.02) = 1.862% kept HN VAL 73 - QG2 VAL 62 8.333% * 1.4746% (0.43 0.02 0.02) = 1.475% kept HN THR 39 - QG2 VAL 73 8.333% * 0.3057% (0.09 0.02 0.02) = 0.306% HN LYS+ 20 - QG2 VAL 99 8.333% * 0.2011% (0.06 0.02 0.02) = 0.201% HN VAL 80 - QG2 VAL 99 8.333% * 0.1936% (0.06 0.02 0.02) = 0.194% HN THR 39 - QG2 VAL 99 8.333% * 0.1936% (0.06 0.02 0.02) = 0.194% HN VAL 73 - QG2 VAL 99 8.333% * 0.1592% (0.05 0.02 0.02) = 0.159% Peak 95 (8.45, 4.27, 63.48 ppm): 10 chemical-shift based assignments, quality = 0.239, support = 0.26, residual support = 0.238: HN LEU 74 - HA PRO 104 10.000% * 49.3736% (0.33 0.27 0.46) = 49.374% kept HN ARG+ 53 - HA PRO 104 10.000% * 27.7025% (0.14 0.37 0.02) = 27.702% kept HN GLU- 75 - HA PRO 104 10.000% * 12.1696% (0.13 0.18 0.02) = 12.170% kept HN LYS+ 113 - HA PRO 104 10.000% * 3.1696% (0.29 0.02 0.02) = 3.170% kept HN GLU- 107 - HA PRO 104 10.000% * 2.6533% (0.24 0.02 0.02) = 2.653% kept HN GLY 92 - HA PRO 104 10.000% * 1.7786% (0.16 0.02 0.02) = 1.779% kept HN CYS 123 - HA PRO 104 10.000% * 1.3714% (0.13 0.02 0.02) = 1.371% kept HN HIS+ 14 - HA PRO 104 10.000% * 0.7231% (0.07 0.02 0.02) = 0.723% HN HIS+ 6 - HA PRO 104 10.000% * 0.5638% (0.05 0.02 0.02) = 0.564% HN GLU- 18 - HA PRO 104 10.000% * 0.4945% (0.05 0.02 0.02) = 0.495% Not enough support, support cutoff is 0.35 Peak unassigned. Peak 96 (8.48, 0.93, 22.17 ppm): 28 chemical-shift based assignments, quality = 0.173, support = 0.899, residual support = 1.91: HN LEU 74 - QG2 VAL 73 3.571% * 19.6648% (0.02 3.50 9.64) = 19.665% kept HN GLY 92 - QG2 VAL 73 3.571% * 17.0951% (0.13 0.56 0.02) = 17.095% kept HN GLU- 18 - QG1 VAL 47 3.571% * 14.3741% (0.46 0.14 0.02) = 14.374% kept HN LYS+ 113 - QG2 VAL 73 3.571% * 9.1751% (0.07 0.56 0.02) = 9.175% kept HN GLU- 18 - QG2 VAL 73 3.571% * 8.6155% (0.16 0.24 0.02) = 8.616% kept HN GLU- 107 - QG2 VAL 73 3.571% * 4.7202% (0.10 0.21 0.02) = 4.720% kept HN HIS+ 4 - HG2 LYS+ 78 3.571% * 4.3114% (0.09 0.20 0.02) = 4.311% kept HN GLU- 18 - HG2 LYS+ 78 3.571% * 1.8621% (0.41 0.02 0.02) = 1.862% kept HN GLU- 10 - QG1 VAL 47 3.571% * 1.8539% (0.41 0.02 0.02) = 1.854% kept HN LEU 74 - QG1 VAL 47 3.571% * 1.8276% (0.07 0.11 0.12) = 1.828% kept HN GLY 92 - QG1 VAL 47 3.571% * 1.7852% (0.39 0.02 0.02) = 1.785% kept HN GLU- 10 - HG2 LYS+ 78 3.571% * 1.6478% (0.36 0.02 0.02) = 1.648% kept HN GLY 92 - HG2 LYS+ 78 3.571% * 1.5867% (0.35 0.02 0.02) = 1.587% kept HN GLU- 18 - QG2 VAL 62 3.571% * 1.3479% (0.29 0.02 0.02) = 1.348% kept HN GLU- 107 - QG1 VAL 47 3.571% * 1.2963% (0.28 0.02 0.02) = 1.296% kept HN GLU- 10 - QG2 VAL 62 3.571% * 1.1929% (0.26 0.02 0.02) = 1.193% kept HN GLU- 107 - HG2 LYS+ 78 3.571% * 1.1522% (0.25 0.02 0.02) = 1.152% kept HN GLY 92 - QG2 VAL 62 3.571% * 1.1486% (0.25 0.02 0.02) = 1.149% kept HN LYS+ 113 - QG1 VAL 47 3.571% * 0.9582% (0.21 0.02 0.02) = 0.958% HN LYS+ 113 - HG2 LYS+ 78 3.571% * 0.8517% (0.19 0.02 0.02) = 0.852% HN GLU- 107 - QG2 VAL 62 3.571% * 0.8341% (0.18 0.02 0.02) = 0.834% HN GLU- 10 - QG2 VAL 73 3.571% * 0.6323% (0.14 0.02 0.02) = 0.632% HN LYS+ 113 - QG2 VAL 62 3.571% * 0.6165% (0.13 0.02 0.02) = 0.617% HN HIS+ 4 - QG1 VAL 47 3.571% * 0.4758% (0.10 0.02 0.02) = 0.476% HN HIS+ 4 - QG2 VAL 62 3.571% * 0.3062% (0.07 0.02 0.02) = 0.306% HN LEU 74 - HG2 LYS+ 78 3.571% * 0.2931% (0.06 0.02 0.02) = 0.293% HN LEU 74 - QG2 VAL 62 3.571% * 0.2122% (0.05 0.02 0.21) = 0.212% HN HIS+ 4 - QG2 VAL 73 3.571% * 0.1623% (0.04 0.02 0.02) = 0.162% Not enough quality. Peak unassigned. Peak 97 (8.26, 4.06, 63.54 ppm): 12 chemical-shift based assignments, quality = 0.056, support = 4.58, residual support = 14.6: O HN SER 49 - HB2 SER 49 8.333% * 90.5087% (0.05 10.0 5.03 16.10) = 90.509% kept HN LEU 67 - HB2 SER 49 8.333% * 2.8148% (0.10 1.0 0.33 0.02) = 2.815% kept HN GLY 58 - HB2 SER 49 8.333% * 2.0628% (0.08 1.0 0.31 0.02) = 2.063% kept HN THR 106 - HB2 SER 49 8.333% * 1.8482% (0.18 1.0 0.11 0.02) = 1.848% kept HN LYS+ 81 - HB2 SER 49 8.333% * 1.3736% (0.10 1.0 0.16 0.02) = 1.374% kept HN ASP- 115 - HB2 SER 49 8.333% * 0.3255% (0.19 1.0 0.02 0.02) = 0.326% HN GLN 16 - HB2 SER 49 8.333% * 0.2824% (0.16 1.0 0.02 4.29) = 0.282% HN HIS+ 7 - HB2 SER 49 8.333% * 0.2488% (0.14 1.0 0.02 0.02) = 0.249% HN GLU- 12 - HB2 SER 49 8.333% * 0.2106% (0.12 1.0 0.02 0.02) = 0.211% HN MET 118 - HB2 SER 49 8.333% * 0.1585% (0.09 1.0 0.02 0.02) = 0.158% HN ASN 89 - HB2 SER 49 8.333% * 0.1222% (0.07 1.0 0.02 0.02) = 0.122% HN HIS+ 8 - HB2 SER 49 8.333% * 0.0441% (0.03 1.0 0.02 0.02) = 0.044% 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): 13 chemical-shift based assignments, quality = 0.211, support = 0.187, residual support = 0.0197: HN SER 49 - QG2 VAL 62 7.692% * 54.6194% (0.25 0.29 0.02) = 54.619% kept HN LYS+ 81 - QG2 VAL 62 7.692% * 13.4432% (0.21 0.09 0.02) = 13.443% kept HN GLU- 45 - QG2 VAL 62 7.692% * 9.6609% (0.11 0.11 0.02) = 9.661% kept HN GLY 58 - QG2 VAL 62 7.692% * 3.4694% (0.23 0.02 0.02) = 3.469% kept HN MET 118 - QG2 VAL 62 7.692% * 3.2601% (0.21 0.02 0.02) = 3.260% kept HN LEU 67 - QG2 VAL 62 7.692% * 3.1393% (0.21 0.02 0.02) = 3.139% kept HN VAL 94 - QG2 VAL 62 7.692% * 2.7291% (0.18 0.02 0.02) = 2.729% kept HN GLU- 12 - QG2 VAL 62 7.692% * 2.7291% (0.18 0.02 0.02) = 2.729% kept HN VAL 105 - QG2 VAL 62 7.692% * 2.5817% (0.17 0.02 0.02) = 2.582% kept HN ALA 11 - QG2 VAL 62 7.692% * 1.9774% (0.13 0.02 0.02) = 1.977% kept HN THR 106 - QG2 VAL 62 7.692% * 1.0450% (0.07 0.02 0.02) = 1.045% kept HN ASP- 115 - QG2 VAL 62 7.692% * 0.8367% (0.06 0.02 0.02) = 0.837% HN LYS+ 117 - QG2 VAL 62 7.692% * 0.5086% (0.03 0.02 0.02) = 0.509% Not enough support, support cutoff is 0.35 Peak unassigned. Peak 100 (7.85, 0.96, 22.06 ppm): 5 chemical-shift based assignments, quality = 0.0906, support = 2.4, residual support = 6.83: HE22 GLN 16 - QG2 VAL 62 20.000% * 55.3943% (0.12 2.18 6.77) = 55.394% kept HN LYS+ 63 - QG2 VAL 62 20.000% * 37.0345% (0.06 3.06 7.14) = 37.035% kept HE21 GLN 16 - QG2 VAL 62 20.000% * 6.4687% (0.03 0.90 6.77) = 6.469% kept HD22 ASN 89 - QG2 VAL 62 20.000% * 0.6718% (0.16 0.02 0.02) = 0.672% HN THR 38 - QG2 VAL 62 20.000% * 0.4307% (0.10 0.02 0.02) = 0.431% Peak 101 (7.51, 0.89, 22.14 ppm): 9 chemical-shift based assignments, quality = 0.658, support = 2.08, residual support = 4.35: HE21 GLN 16 - QG1 VAL 47 11.111% * 47.3698% (0.87 2.75 6.91) = 47.370% kept HE21 GLN 16 - HG2 LYS+ 78 11.111% * 17.4968% (0.63 1.41 0.37) = 17.497% kept HE21 GLN 16 - QG2 VAL 47 11.111% * 14.2822% (0.26 2.84 6.91) = 14.282% kept HE3 TRP 51 - QG1 VAL 47 11.111% * 8.4084% (0.65 0.65 0.13) = 8.408% kept HE3 TRP 51 - HG2 LYS+ 78 11.111% * 5.9288% (0.47 0.64 0.13) = 5.929% kept HN ASP- 82 - HG2 LYS+ 78 11.111% * 4.3595% (0.31 0.72 0.02) = 4.359% kept HE3 TRP 51 - QG2 VAL 47 11.111% * 1.1803% (0.19 0.31 0.13) = 1.180% kept HN ASP- 82 - QG1 VAL 47 11.111% * 0.7259% (0.42 0.09 0.02) = 0.726% HN ASP- 82 - QG2 VAL 47 11.111% * 0.2484% (0.12 0.10 0.02) = 0.248% Peak 102 (7.33, 0.90, 22.16 ppm): 28 chemical-shift based assignments, quality = 0.651, support = 2.44, residual support = 10.4: HE21 GLN 16 - QG1 VAL 47 3.571% * 28.4770% (0.90 2.75 6.91) = 28.477% kept HN VAL 47 - QG1 VAL 47 3.571% * 25.0968% (0.68 3.19 22.18) = 25.097% kept HE21 GLN 16 - HG2 LYS+ 78 3.571% * 9.9039% (0.61 1.41 0.37) = 9.904% kept HE21 GLN 16 - QG2 VAL 47 3.571% * 9.8604% (0.30 2.84 6.91) = 9.860% kept HN VAL 47 - QG2 VAL 47 3.571% * 9.4037% (0.23 3.55 22.18) = 9.404% kept HZ2 TRP 51 - QG1 VAL 47 3.571% * 8.7337% (0.93 0.81 0.13) = 8.734% kept HZ2 TRP 51 - HG2 LYS+ 78 3.571% * 5.0602% (0.63 0.69 0.13) = 5.060% kept QD PHE 34 - QG1 VAL 47 3.571% * 0.7147% (0.75 0.08 0.02) = 0.715% HN ARG+ 84 - QG1 VAL 47 3.571% * 0.6075% (0.61 0.09 0.02) = 0.607% HE21 GLN 16 - QG2 VAL 73 3.571% * 0.4980% (0.07 0.60 1.72) = 0.498% HN ARG+ 84 - QG2 VAL 47 3.571% * 0.2387% (0.20 0.10 0.02) = 0.239% HZ PHE 34 - QG1 VAL 47 3.571% * 0.2149% (0.93 0.02 0.02) = 0.215% QE PHE 34 - QG1 VAL 47 3.571% * 0.2149% (0.93 0.02 0.02) = 0.215% HZ PHE 34 - HG2 LYS+ 78 3.571% * 0.1459% (0.63 0.02 0.02) = 0.146% QE PHE 34 - HG2 LYS+ 78 3.571% * 0.1459% (0.63 0.02 0.02) = 0.146% QD PHE 34 - HG2 LYS+ 78 3.571% * 0.1178% (0.51 0.02 0.02) = 0.118% HN VAL 47 - HG2 LYS+ 78 3.571% * 0.1069% (0.46 0.02 0.02) = 0.107% HN ARG+ 84 - HG2 LYS+ 78 3.571% * 0.0952% (0.41 0.02 0.02) = 0.095% HZ2 TRP 51 - QG2 VAL 47 3.571% * 0.0722% (0.31 0.02 0.13) = 0.072% HZ PHE 34 - QG2 VAL 47 3.571% * 0.0722% (0.31 0.02 0.02) = 0.072% QE PHE 34 - QG2 VAL 47 3.571% * 0.0722% (0.31 0.02 0.02) = 0.072% QD PHE 34 - QG2 VAL 47 3.571% * 0.0584% (0.25 0.02 0.02) = 0.058% QE PHE 34 - QG2 VAL 73 3.571% * 0.0171% (0.07 0.02 0.02) = 0.017% HZ PHE 34 - QG2 VAL 73 3.571% * 0.0171% (0.07 0.02 0.02) = 0.017% HZ2 TRP 51 - QG2 VAL 73 3.571% * 0.0171% (0.07 0.02 0.02) = 0.017% QD PHE 34 - QG2 VAL 73 3.571% * 0.0138% (0.06 0.02 0.02) = 0.014% HN VAL 47 - QG2 VAL 73 3.571% * 0.0125% (0.05 0.02 0.02) = 0.013% HN ARG+ 84 - QG2 VAL 73 3.571% * 0.0112% (0.05 0.02 0.02) = 0.011% Peak 103 (6.74, 0.89, 22.15 ppm): 8 chemical-shift based assignments, quality = 0.717, support = 0.747, residual support = 0.109: QE TYR 83 - QG1 VAL 47 12.500% * 37.3171% (0.89 0.93 0.02) = 37.317% kept QE TYR 83 - HG2 LYS+ 78 12.500% * 25.4957% (0.60 0.93 0.22) = 25.496% kept HZ3 TRP 51 - QG1 VAL 47 12.500% * 17.3560% (0.85 0.45 0.13) = 17.356% kept HZ3 TRP 51 - HG2 LYS+ 78 12.500% * 11.6518% (0.58 0.45 0.13) = 11.652% kept HZ3 TRP 51 - QG2 VAL 47 12.500% * 5.3982% (0.30 0.40 0.13) = 5.398% kept QE TYR 83 - QG2 VAL 73 12.500% * 1.6674% (0.06 0.63 0.02) = 1.667% kept HZ3 TRP 51 - QG2 VAL 73 12.500% * 0.8336% (0.06 0.33 0.02) = 0.834% QE TYR 83 - QG2 VAL 47 12.500% * 0.2802% (0.31 0.02 0.02) = 0.280% Peak 104 (5.37, 1.10, 22.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (4.58, 0.95, 22.15 ppm): 10 chemical-shift based assignments, quality = 0.0798, support = 1.56, residual support = 9.04: T HD3 PRO 52 - QG2 VAL 62 10.000% * 78.7999% (0.10 10.00 1.33 9.00) = 78.800% kept T HD3 PRO 52 - QG2 VAL 73 10.000% * 15.9131% (0.01 10.00 2.89 10.98) = 15.913% kept HA LYS+ 72 - QG2 VAL 73 10.000% * 3.5863% (0.04 1.00 1.50 5.60) = 3.586% kept HA LEU 9 - QG2 VAL 62 10.000% * 0.5175% (0.42 1.00 0.02 0.42) = 0.517% HA ASP- 25 - QG2 VAL 62 10.000% * 0.4906% (0.40 1.00 0.02 0.02) = 0.491% HA LYS+ 72 - QG2 VAL 62 10.000% * 0.3562% (0.29 1.00 0.02 0.54) = 0.356% HA HIS+ 6 - QG2 VAL 62 10.000% * 0.1769% (0.14 1.00 0.02 0.02) = 0.177% HA LEU 9 - QG2 VAL 73 10.000% * 0.0697% (0.06 1.00 0.02 0.02) = 0.070% HA ASP- 25 - QG2 VAL 73 10.000% * 0.0660% (0.05 1.00 0.02 0.02) = 0.066% HA HIS+ 6 - QG2 VAL 73 10.000% * 0.0238% (0.02 1.00 0.02 0.02) = 0.024% Peak 107 (4.51, 4.09, 63.63 ppm): 18 chemical-shift based assignments, quality = 0.0368, support = 1.94, residual support = 4.71: T HD3 PRO 52 - HB2 SER 49 5.556% * 66.4686% (0.05 1.0 10.00 2.40 5.77) = 66.469% kept O HA SER 77 - HB3 SER 77 5.556% * 18.3610% (0.02 10.0 1.00 1.00 3.24) = 18.361% kept T HD3 PRO 52 - HB3 SER 77 5.556% * 10.3349% (0.01 1.0 10.00 1.46 2.68) = 10.335% kept HA VAL 73 - HB2 SER 49 5.556% * 1.7843% (0.06 1.0 1.00 0.39 0.02) = 1.784% kept HA ASN 76 - HB3 SER 77 5.556% * 1.0032% (0.01 1.0 1.00 1.00 0.36) = 1.003% kept HA LYS+ 78 - HB3 SER 77 5.556% * 0.8229% (0.02 1.0 1.00 0.63 4.74) = 0.823% HB THR 46 - HB2 SER 49 5.556% * 0.2461% (0.17 1.0 1.00 0.02 0.02) = 0.246% HA LYS+ 55 - HB2 SER 49 5.556% * 0.2461% (0.17 1.0 1.00 0.02 0.02) = 0.246% HA SER 77 - HB2 SER 49 5.556% * 0.1725% (0.12 1.0 1.00 0.02 0.02) = 0.172% HA CYS 123 - HB2 SER 49 5.556% * 0.1421% (0.10 1.0 1.00 0.02 0.02) = 0.142% HA LYS+ 78 - HB2 SER 49 5.556% * 0.1222% (0.08 1.0 1.00 0.02 0.02) = 0.122% HA ASN 76 - HB2 SER 49 5.556% * 0.0942% (0.06 1.0 1.00 0.02 0.02) = 0.094% HA LYS+ 55 - HB3 SER 77 5.556% * 0.0524% (0.04 1.0 1.00 0.02 0.02) = 0.052% HB THR 46 - HB3 SER 77 5.556% * 0.0524% (0.04 1.0 1.00 0.02 0.02) = 0.052% HA GLU- 10 - HB2 SER 49 5.556% * 0.0387% (0.03 1.0 1.00 0.02 0.02) = 0.039% HA CYS 123 - HB3 SER 77 5.556% * 0.0303% (0.02 1.0 1.00 0.02 0.02) = 0.030% HA VAL 73 - HB3 SER 77 5.556% * 0.0197% (0.01 1.0 1.00 0.02 0.02) = 0.020% HA GLU- 10 - HB3 SER 77 5.556% * 0.0082% (0.01 1.0 1.00 0.02 0.02) = 0.008% Peak 108 (4.51, 1.10, 22.26 ppm): 9 chemical-shift based assignments, quality = 0.0684, support = 1.25, residual support = 2.88: T HD3 PRO 52 - QG2 THR 79 11.111% * 78.2565% (0.06 10.00 1.38 2.95) = 78.257% kept HA LYS+ 78 - QG2 THR 79 11.111% * 12.8070% (0.11 1.00 1.14 4.44) = 12.807% kept HA SER 77 - QG2 THR 79 11.111% * 3.8639% (0.14 1.00 0.28 0.02) = 3.864% kept HA CYS 123 - QG2 THR 79 11.111% * 2.1815% (0.11 1.00 0.19 0.02) = 2.181% kept HA ASN 76 - QG2 THR 79 11.111% * 1.8344% (0.07 1.00 0.25 0.02) = 1.834% kept HB THR 46 - QG2 THR 79 11.111% * 0.4131% (0.21 1.00 0.02 0.02) = 0.413% HA LYS+ 55 - QG2 THR 79 11.111% * 0.4131% (0.21 1.00 0.02 0.02) = 0.413% HA VAL 73 - QG2 THR 79 11.111% * 0.1555% (0.08 1.00 0.02 0.02) = 0.156% HA GLU- 10 - QG2 THR 79 11.111% * 0.0750% (0.04 1.00 0.02 0.02) = 0.075% Not enough quality. Peak unassigned. Peak 109 (4.28, 4.28, 63.45 ppm): 1 diagonal assignment: HA PRO 104 - HA PRO 104 (0.21) kept Peak 110 (4.26, 0.73, 22.10 ppm): 38 chemical-shift based assignments, quality = 0.436, support = 1.11, residual support = 8.69: HD3 PRO 52 - QD1 LEU 9 2.632% * 29.2313% (0.37 2.21 18.97) = 29.231% kept HD3 PRO 59 - QD1 LEU 9 2.632% * 14.4100% (0.46 0.87 0.22) = 14.410% kept HA PRO 59 - QD1 LEU 9 2.632% * 12.6818% (0.67 0.53 0.22) = 12.682% kept HA PRO 52 - QD1 LEU 9 2.632% * 12.4674% (0.46 0.75 18.97) = 12.467% kept HA GLU- 75 - QD1 LEU 9 2.632% * 8.9563% (0.81 0.31 0.02) = 8.956% kept HA HIS+ 8 - QD1 LEU 9 2.632% * 5.9163% (0.33 0.50 2.02) = 5.916% kept HA VAL 73 - QD1 LEU 9 2.632% * 5.2721% (0.48 0.31 0.02) = 5.272% kept HD3 PRO 52 - QG2 VAL 94 2.632% * 1.7351% (0.01 3.68 20.40) = 1.735% kept HA PRO 52 - QG2 VAL 94 2.632% * 1.1208% (0.02 1.89 20.40) = 1.121% kept HA VAL 73 - QG2 VAL 94 2.632% * 1.0133% (0.02 1.65 1.03) = 1.013% kept HA LYS+ 108 - QG2 VAL 94 2.632% * 0.7768% (0.03 0.86 0.68) = 0.777% HA GLU- 56 - QD1 LEU 9 2.632% * 0.6319% (0.88 0.02 0.02) = 0.632% HA GLU- 18 - QD1 LEU 9 2.632% * 0.6263% (0.87 0.02 0.02) = 0.626% HA2 GLY 114 - QD1 LEU 9 2.632% * 0.6194% (0.86 0.02 0.02) = 0.619% HA HIS+ 4 - QD1 LEU 9 2.632% * 0.5833% (0.81 0.02 0.02) = 0.583% HA LYS+ 108 - QD1 LEU 9 2.632% * 0.5060% (0.71 0.02 0.02) = 0.506% HA GLU- 18 - QG2 VAL 94 2.632% * 0.4903% (0.03 0.44 0.02) = 0.490% HA ARG+ 84 - QG2 VAL 94 2.632% * 0.4357% (0.02 0.60 0.02) = 0.436% HA ARG+ 84 - QD1 LEU 9 2.632% * 0.4088% (0.57 0.02 0.02) = 0.409% HA VAL 65 - QD1 LEU 9 2.632% * 0.3833% (0.53 0.02 0.02) = 0.383% HA SER 85 - QG2 VAL 94 2.632% * 0.3567% (0.02 0.60 0.54) = 0.357% HA SER 85 - QD1 LEU 9 2.632% * 0.3325% (0.46 0.02 0.02) = 0.332% HA ALA 91 - QD1 LEU 9 2.632% * 0.3076% (0.43 0.02 0.02) = 0.308% HA GLU- 54 - QD1 LEU 9 2.632% * 0.1757% (0.24 0.02 0.02) = 0.176% HA SER 49 - QD1 LEU 9 2.632% * 0.1576% (0.22 0.02 0.02) = 0.158% HA VAL 65 - QG2 VAL 94 2.632% * 0.1416% (0.02 0.21 0.02) = 0.142% HA THR 106 - QD1 LEU 9 2.632% * 0.0975% (0.14 0.02 0.02) = 0.098% HA GLU- 56 - QG2 VAL 94 2.632% * 0.0226% (0.03 0.02 0.02) = 0.023% HA2 GLY 114 - QG2 VAL 94 2.632% * 0.0221% (0.03 0.02 0.02) = 0.022% HA GLU- 75 - QG2 VAL 94 2.632% * 0.0208% (0.03 0.02 0.02) = 0.021% HA HIS+ 4 - QG2 VAL 94 2.632% * 0.0208% (0.03 0.02 0.02) = 0.021% HA THR 106 - QG2 VAL 94 2.632% * 0.0178% (0.00 0.10 0.02) = 0.018% HA PRO 59 - QG2 VAL 94 2.632% * 0.0173% (0.02 0.02 0.81) = 0.017% HD3 PRO 59 - QG2 VAL 94 2.632% * 0.0119% (0.02 0.02 0.81) = 0.012% HA ALA 91 - QG2 VAL 94 2.632% * 0.0110% (0.02 0.02 0.02) = 0.011% HA HIS+ 8 - QG2 VAL 94 2.632% * 0.0085% (0.01 0.02 0.02) = 0.008% HA GLU- 54 - QG2 VAL 94 2.632% * 0.0063% (0.01 0.02 0.02) = 0.006% HA SER 49 - QG2 VAL 94 2.632% * 0.0056% (0.01 0.02 0.02) = 0.006% Peak 112 (4.18, 0.93, 22.12 ppm): 21 chemical-shift based assignments, quality = 0.127, support = 1.59, residual support = 4.78: T HD3 PRO 52 - QG1 VAL 47 4.762% * 35.5604% (0.12 10.00 2.07 4.29) = 35.560% kept T HD3 PRO 52 - HG2 LYS+ 78 4.762% * 30.9630% (0.14 10.00 1.55 2.50) = 30.963% kept T HD3 PRO 52 - QG2 VAL 62 4.762% * 27.5152% (0.14 10.00 1.33 9.00) = 27.515% kept T HA LYS+ 44 - QG2 VAL 62 4.762% * 3.3057% (0.09 10.00 0.24 0.02) = 3.306% kept T HA GLU- 64 - HG2 LYS+ 78 4.762% * 0.5502% (0.19 10.00 0.02 0.02) = 0.550% T HA GLU- 64 - QG1 VAL 47 4.762% * 0.4887% (0.17 10.00 0.02 0.02) = 0.489% T HA LYS+ 44 - HG2 LYS+ 78 4.762% * 0.2689% (0.09 10.00 0.02 0.02) = 0.269% T HA LYS+ 44 - QG1 VAL 47 4.762% * 0.2389% (0.08 10.00 0.02 0.02) = 0.239% T HA VAL 73 - QG2 VAL 62 4.762% * 0.1553% (0.05 10.00 0.02 0.02) = 0.155% T HA VAL 73 - HG2 LYS+ 78 4.762% * 0.1506% (0.05 10.00 0.02 0.02) = 0.151% T HA GLU- 109 - HG2 LYS+ 78 4.762% * 0.1489% (0.05 10.00 0.02 0.02) = 0.149% T HA VAL 73 - QG1 VAL 47 4.762% * 0.1338% (0.05 10.00 0.02 0.02) = 0.134% T HA GLU- 109 - QG1 VAL 47 4.762% * 0.1323% (0.04 10.00 0.02 0.02) = 0.132% HA MET 126 - QG2 VAL 62 4.762% * 0.0786% (0.27 1.00 0.02 0.02) = 0.079% HA MET 126 - HG2 LYS+ 78 4.762% * 0.0763% (0.26 1.00 0.02 0.02) = 0.076% HA MET 126 - QG1 VAL 47 4.762% * 0.0678% (0.23 1.00 0.02 0.02) = 0.068% HA GLU- 64 - QG2 VAL 62 4.762% * 0.0567% (0.19 1.00 0.02 0.02) = 0.057% HA ASP- 82 - QG2 VAL 62 4.762% * 0.0329% (0.11 1.00 0.02 0.02) = 0.033% HA ASP- 82 - HG2 LYS+ 78 4.762% * 0.0319% (0.11 1.00 0.02 0.02) = 0.032% HA ASP- 82 - QG1 VAL 47 4.762% * 0.0284% (0.10 1.00 0.02 0.02) = 0.028% HA GLU- 109 - QG2 VAL 62 4.762% * 0.0154% (0.05 1.00 0.02 0.02) = 0.015% Peak 116 (3.84, 0.95, 22.05 ppm): 9 chemical-shift based assignments, quality = 0.127, support = 1.19, residual support = 7.83: T HD3 PRO 52 - QG2 VAL 62 11.111% * 87.0567% (0.13 10.00 1.33 9.00) = 87.057% kept T HA LYS+ 44 - QG2 VAL 62 11.111% * 11.5614% (0.10 10.00 0.24 0.02) = 11.561% kept T HB3 SER 88 - QG2 VAL 62 11.111% * 0.7470% (0.08 10.00 0.02 0.02) = 0.747% HD3 PRO 86 - QG2 VAL 62 11.111% * 0.1518% (0.15 1.00 0.02 0.02) = 0.152% HA VAL 13 - QG2 VAL 62 11.111% * 0.1389% (0.14 1.00 0.02 0.02) = 0.139% HA2 GLY 92 - QG2 VAL 62 11.111% * 0.1102% (0.11 1.00 0.02 0.02) = 0.110% HA ILE 48 - QG2 VAL 62 11.111% * 0.0974% (0.10 1.00 0.02 5.78) = 0.097% HD3 PRO 116 - QG2 VAL 62 11.111% * 0.0747% (0.08 1.00 0.02 0.02) = 0.075% HA VAL 87 - QG2 VAL 62 11.111% * 0.0620% (0.06 1.00 0.02 0.02) = 0.062% Peak 119 (3.72, -0.04, 22.26 ppm): 5 chemical-shift based assignments, quality = 0.358, support = 3.62, residual support = 139.8: T HD3 PRO 52 - QD1 LEU 74 20.000% * 94.8511% (0.36 10.00 3.76 147.26) = 94.851% kept HA LEU 43 - QD1 LEU 74 20.000% * 3.3950% (0.20 1.00 1.28 2.42) = 3.395% kept HA ILE 48 - QD1 LEU 74 20.000% * 1.6588% (0.44 1.00 0.29 3.79) = 1.659% kept HB2 HIS+ 4 - QD1 LEU 74 20.000% * 0.0717% (0.27 1.00 0.02 0.02) = 0.072% HD3 PRO 104 - QD1 LEU 74 20.000% * 0.0234% (0.09 1.00 0.02 0.46) = 0.023% 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): 10 chemical-shift based assignments, quality = 0.213, support = 1.89, residual support = 16.7: O T HA VAL 62 - QG2 VAL 62 10.000% * 59.8272% (0.21 10.0 10.00 2.27 21.87) = 59.827% kept T HD3 PRO 52 - QG2 VAL 62 10.000% * 39.9356% (0.21 1.0 10.00 1.33 9.00) = 39.936% kept HA VAL 80 - QG2 VAL 62 10.000% * 0.0549% (0.20 1.0 1.00 0.02 0.02) = 0.055% HB THR 79 - QG2 VAL 62 10.000% * 0.0409% (0.15 1.0 1.00 0.02 0.02) = 0.041% HB2 SER 69 - QG2 VAL 62 10.000% * 0.0384% (0.14 1.0 1.00 0.02 0.02) = 0.038% HA THR 39 - QG2 VAL 62 10.000% * 0.0260% (0.09 1.0 1.00 0.02 0.02) = 0.026% HA1 GLY 71 - QG2 VAL 62 10.000% * 0.0260% (0.09 1.0 1.00 0.02 0.56) = 0.026% HD3 PRO 31 - QG2 VAL 62 10.000% * 0.0237% (0.08 1.0 1.00 0.02 0.02) = 0.024% HB3 PRO 31 - QG2 VAL 62 10.000% * 0.0141% (0.05 1.0 1.00 0.02 0.02) = 0.014% HA ILE 48 - QG2 VAL 62 10.000% * 0.0133% (0.05 1.0 1.00 0.02 5.78) = 0.013% Peak 133 (3.45, 0.73, 22.14 ppm): 10 chemical-shift based assignments, quality = 0.837, support = 1.83, residual support = 13.2: T HD3 PRO 52 - QD1 LEU 9 10.000% * 69.0619% (0.87 10.00 2.21 18.97) = 69.062% kept T HA VAL 62 - QD1 LEU 9 10.000% * 30.5129% (0.77 10.00 1.00 0.42) = 30.513% kept T HA ILE 48 - QD1 LEU 9 10.000% * 0.1615% (0.20 10.00 0.02 0.02) = 0.161% HA VAL 80 - QD1 LEU 9 10.000% * 0.0705% (0.89 1.00 0.02 0.02) = 0.070% HA1 GLY 71 - QD1 LEU 9 10.000% * 0.0413% (0.52 1.00 0.02 0.02) = 0.041% HD3 PRO 31 - QD1 LEU 9 10.000% * 0.0384% (0.48 1.00 0.02 0.02) = 0.038% HB THR 79 - QD1 LEU 9 10.000% * 0.0355% (0.45 1.00 0.02 0.02) = 0.036% HB2 SER 69 - QD1 LEU 9 10.000% * 0.0327% (0.41 1.00 0.02 0.02) = 0.033% HB3 PRO 31 - QD1 LEU 9 10.000% * 0.0249% (0.31 1.00 0.02 0.02) = 0.025% HA THR 39 - QD1 LEU 9 10.000% * 0.0203% (0.26 1.00 0.02 0.02) = 0.020% Peak 138 (3.08, 0.89, 22.12 ppm): 18 chemical-shift based assignments, quality = 0.702, support = 2.11, residual support = 10.2: T HD3 PRO 52 - QG1 VAL 47 5.556% * 29.5332% (0.92 1.0 10.00 2.07 4.29) = 29.533% kept O T HA VAL 47 - QG1 VAL 47 5.556% * 24.8320% (0.77 10.0 10.00 2.78 22.18) = 24.832% kept T HD3 PRO 52 - HG2 LYS+ 78 5.556% * 16.9662% (0.68 1.0 10.00 1.55 2.50) = 16.966% kept O HB2 LYS+ 78 - HG2 LYS+ 78 5.556% * 13.6862% (0.66 10.0 1.00 1.28 8.47) = 13.686% kept T HD3 PRO 52 - QG2 VAL 47 5.556% * 7.4920% (0.26 1.0 10.00 1.79 4.29) = 7.492% kept O T HA VAL 47 - QG2 VAL 47 5.556% * 7.0310% (0.22 10.0 10.00 3.29 22.18) = 7.031% kept T HA VAL 47 - HG2 LYS+ 78 5.556% * 0.1844% (0.57 1.0 10.00 0.02 0.02) = 0.184% HA1 GLY 58 - HG2 LYS+ 78 5.556% * 0.1589% (0.23 1.0 1.00 0.43 0.02) = 0.159% HB2 LYS+ 78 - QG1 VAL 47 5.556% * 0.0287% (0.89 1.0 1.00 0.02 0.02) = 0.029% HB3 ASP- 25 - QG1 VAL 47 5.556% * 0.0281% (0.87 1.0 1.00 0.02 0.02) = 0.028% HB3 ASP- 25 - HG2 LYS+ 78 5.556% * 0.0209% (0.65 1.0 1.00 0.02 0.02) = 0.021% HA1 GLY 58 - QG1 VAL 47 5.556% * 0.0100% (0.31 1.0 1.00 0.02 0.02) = 0.010% HB2 LYS+ 78 - QG2 VAL 47 5.556% * 0.0081% (0.25 1.0 1.00 0.02 0.02) = 0.008% HB3 ASP- 25 - QG2 VAL 47 5.556% * 0.0080% (0.25 1.0 1.00 0.02 0.02) = 0.008% HB3 HIS+ 8 - QG1 VAL 47 5.556% * 0.0046% (0.14 1.0 1.00 0.02 0.02) = 0.005% HB3 HIS+ 8 - HG2 LYS+ 78 5.556% * 0.0034% (0.11 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 58 - QG2 VAL 47 5.556% * 0.0028% (0.09 1.0 1.00 0.02 0.02) = 0.003% HB3 HIS+ 8 - QG2 VAL 47 5.556% * 0.0013% (0.04 1.0 1.00 0.02 0.02) = 0.001% Peak 139 (2.84, 0.93, 22.15 ppm): 12 chemical-shift based assignments, quality = 0.316, support = 1.53, residual support = 4.22: HD3 PRO 52 - QG1 VAL 47 8.333% * 38.0996% (0.34 2.07 4.29) = 38.100% kept HD3 PRO 52 - HG2 LYS+ 78 8.333% * 27.9834% (0.33 1.55 2.50) = 27.983% kept HD3 PRO 52 - QG2 VAL 62 8.333% * 20.9117% (0.29 1.33 9.00) = 20.912% kept HA1 GLY 58 - HG2 LYS+ 78 8.333% * 6.7595% (0.29 0.43 0.02) = 6.760% kept HB3 HIS+ 3 - HG2 LYS+ 78 8.333% * 2.9523% (0.33 0.16 0.02) = 2.952% kept HA1 GLY 58 - QG2 VAL 62 8.333% * 1.6874% (0.25 0.12 0.02) = 1.687% kept HB3 HIS+ 3 - QG1 VAL 47 8.333% * 0.3705% (0.34 0.02 0.02) = 0.371% HA1 GLY 58 - QG1 VAL 47 8.333% * 0.3224% (0.30 0.02 0.02) = 0.322% HB3 HIS+ 3 - QG2 VAL 62 8.333% * 0.3151% (0.29 0.02 0.02) = 0.315% HB3 ASN 119 - QG1 VAL 47 8.333% * 0.2112% (0.19 0.02 0.02) = 0.211% HB3 ASN 119 - HG2 LYS+ 78 8.333% * 0.2071% (0.19 0.02 0.02) = 0.207% HB3 ASN 119 - QG2 VAL 62 8.333% * 0.1796% (0.17 0.02 0.02) = 0.180% Peak 140 (2.48, 0.73, 22.13 ppm): 5 chemical-shift based assignments, quality = 0.729, support = 1.66, residual support = 9.09: HD3 PRO 52 - QD1 LEU 9 20.000% * 43.5967% (0.64 2.21 18.97) = 43.597% kept HB VAL 40 - QD1 LEU 9 20.000% * 38.0956% (0.82 1.50 2.14) = 38.096% kept HA1 GLY 58 - QD1 LEU 9 20.000% * 17.4273% (0.79 0.72 0.02) = 17.427% kept HG3 PRO 35 - QD1 LEU 9 20.000% * 0.4913% (0.80 0.02 0.02) = 0.491% HB3 LYS+ 81 - QD1 LEU 9 20.000% * 0.3890% (0.63 0.02 0.02) = 0.389% Peak 142 (2.46, 0.96, 22.04 ppm): 5 chemical-shift based assignments, quality = 0.0804, support = 1.12, residual support = 7.35: HD3 PRO 52 - QG2 VAL 62 20.000% * 81.6259% (0.08 1.33 9.00) = 81.626% kept HA1 GLY 58 - QG2 VAL 62 20.000% * 9.1482% (0.10 0.12 0.02) = 9.148% kept HG3 GLU- 45 - QG2 VAL 62 20.000% * 7.7840% (0.05 0.23 0.02) = 7.784% kept HB VAL 40 - QG2 VAL 62 20.000% * 1.1642% (0.08 0.02 0.02) = 1.164% kept HG3 PRO 35 - QG2 VAL 62 20.000% * 0.2777% (0.02 0.02 0.02) = 0.278% Peak 143 (2.23, 4.28, 63.44 ppm): 28 chemical-shift based assignments, quality = 0.266, support = 3.93, residual support = 37.1: T HD3 PRO 52 - HA PRO 104 3.571% * 71.3508% (0.27 10.00 5.14 47.43) = 71.351% kept T HD3 PRO 52 - HA PRO 112 3.571% * 14.3044% (0.08 10.00 1.38 1.57) = 14.304% kept HB3 PRO 52 - HA PRO 104 3.571% * 6.4187% (0.52 1.00 0.92 47.43) = 6.419% kept T HG3 MET 118 - HA PRO 104 3.571% * 6.0986% (0.51 10.00 0.09 0.02) = 6.099% kept T HG3 MET 118 - HA PRO 112 3.571% * 0.3998% (0.15 10.00 0.02 0.02) = 0.400% HA1 GLY 58 - HA PRO 104 3.571% * 0.2639% (0.20 1.00 0.10 0.02) = 0.264% HG3 GLU- 75 - HA PRO 104 3.571% * 0.1295% (0.48 1.00 0.02 0.02) = 0.129% HG3 GLU- 107 - HA PRO 104 3.571% * 0.1217% (0.45 1.00 0.02 0.02) = 0.122% HB2 GLU- 50 - HA PRO 104 3.571% * 0.1172% (0.44 1.00 0.02 0.02) = 0.117% HG3 GLU- 109 - HA PRO 104 3.571% * 0.1019% (0.38 1.00 0.02 0.02) = 0.102% HG3 GLU- 10 - HA PRO 104 3.571% * 0.0964% (0.36 1.00 0.02 0.02) = 0.096% HG3 MET 126 - HA PRO 104 3.571% * 0.0907% (0.34 1.00 0.02 0.02) = 0.091% HG2 GLU- 56 - HA PRO 104 3.571% * 0.0907% (0.34 1.00 0.02 0.02) = 0.091% HG3 GLU- 54 - HA PRO 104 3.571% * 0.0433% (0.16 1.00 0.02 0.02) = 0.043% HB3 PRO 52 - HA PRO 112 3.571% * 0.0408% (0.15 1.00 0.02 1.57) = 0.041% HB VAL 80 - HA PRO 104 3.571% * 0.0390% (0.15 1.00 0.02 0.02) = 0.039% HG3 GLU- 75 - HA PRO 112 3.571% * 0.0377% (0.14 1.00 0.02 0.02) = 0.038% HG3 GLU- 107 - HA PRO 112 3.571% * 0.0354% (0.13 1.00 0.02 0.02) = 0.035% HB2 GLU- 50 - HA PRO 112 3.571% * 0.0341% (0.13 1.00 0.02 0.02) = 0.034% HG3 GLU- 109 - HA PRO 112 3.571% * 0.0296% (0.11 1.00 0.02 0.02) = 0.030% HG3 GLU- 10 - HA PRO 112 3.571% * 0.0280% (0.10 1.00 0.02 0.02) = 0.028% HB2 LYS+ 113 - HA PRO 104 3.571% * 0.0278% (0.10 1.00 0.02 0.02) = 0.028% HG3 MET 126 - HA PRO 112 3.571% * 0.0264% (0.10 1.00 0.02 0.02) = 0.026% HG2 GLU- 56 - HA PRO 112 3.571% * 0.0264% (0.10 1.00 0.02 0.02) = 0.026% HA1 GLY 58 - HA PRO 112 3.571% * 0.0153% (0.06 1.00 0.02 0.02) = 0.015% HG3 GLU- 54 - HA PRO 112 3.571% * 0.0126% (0.05 1.00 0.02 0.02) = 0.013% HB VAL 80 - HA PRO 112 3.571% * 0.0113% (0.04 1.00 0.02 0.02) = 0.011% HB2 LYS+ 113 - HA PRO 112 3.571% * 0.0081% (0.03 1.00 0.02 8.81) = 0.008% Peak 144 (2.04, 0.95, 22.08 ppm): 15 chemical-shift based assignments, quality = 0.191, support = 1.82, residual support = 18.5: O T HB VAL 62 - QG2 VAL 62 6.667% * 76.5654% (0.23 10.0 10.00 2.04 21.87) = 76.565% kept T HD3 PRO 52 - QG2 VAL 62 6.667% * 19.3896% (0.09 1.0 10.00 1.33 9.00) = 19.390% kept T HB2 LYS+ 44 - QG2 VAL 62 6.667% * 1.4082% (0.11 1.0 10.00 0.08 0.02) = 1.408% kept HB2 GLU- 45 - QG2 VAL 62 6.667% * 0.7936% (0.20 1.0 1.00 0.24 0.02) = 0.794% T HG3 PRO 86 - QG2 VAL 62 6.667% * 0.7606% (0.22 1.0 10.00 0.02 0.02) = 0.761% T HB3 LYS+ 110 - QG2 VAL 62 6.667% * 0.7406% (0.22 1.0 10.00 0.02 0.02) = 0.741% HB3 GLU- 10 - QG2 VAL 62 6.667% * 0.0688% (0.20 1.0 1.00 0.02 0.02) = 0.069% HB3 GLU- 107 - QG2 VAL 62 6.667% * 0.0666% (0.20 1.0 1.00 0.02 0.02) = 0.067% HB3 GLU- 45 - QG2 VAL 62 6.667% * 0.0557% (0.16 1.0 1.00 0.02 0.02) = 0.056% HB3 GLU- 75 - QG2 VAL 62 6.667% * 0.0486% (0.14 1.0 1.00 0.02 0.02) = 0.049% HB2 PRO 112 - QG2 VAL 62 6.667% * 0.0288% (0.08 1.0 1.00 0.02 0.02) = 0.029% HB3 PRO 112 - QG2 VAL 62 6.667% * 0.0237% (0.07 1.0 1.00 0.02 0.02) = 0.024% HG2 PRO 116 - QG2 VAL 62 6.667% * 0.0213% (0.06 1.0 1.00 0.02 0.02) = 0.021% HG3 ARG+ 53 - QG2 VAL 62 6.667% * 0.0152% (0.04 1.0 1.00 0.02 0.02) = 0.015% HG2 GLU- 64 - QG2 VAL 62 6.667% * 0.0134% (0.04 1.0 1.00 0.02 0.02) = 0.013% Peak 145 (1.66, 4.28, 63.54 ppm): 24 chemical-shift based assignments, quality = 0.0967, support = 3.99, residual support = 35.3: T HD3 PRO 52 - HA PRO 104 4.167% * 73.9021% (0.08 10.00 5.14 47.43) = 73.902% kept T HD3 PRO 52 - HA PRO 112 4.167% * 13.9228% (0.02 10.00 1.38 1.57) = 13.923% kept T HG3 ARG+ 84 - HA PRO 104 4.167% * 3.9102% (0.43 10.00 0.02 0.02) = 3.910% kept T HB3 MET 126 - HA PRO 104 4.167% * 3.7071% (0.41 10.00 0.02 0.02) = 3.707% kept T HG3 ARG+ 84 - HA PRO 112 4.167% * 1.0683% (0.12 10.00 0.02 0.02) = 1.068% kept HD3 LYS+ 66 - HA PRO 104 4.167% * 0.4052% (0.45 1.00 0.02 0.02) = 0.405% HB2 HIS+ 8 - HA PRO 104 4.167% * 0.3910% (0.43 1.00 0.02 0.02) = 0.391% HG2 LYS+ 66 - HA PRO 104 4.167% * 0.3707% (0.41 1.00 0.02 0.02) = 0.371% HB3 MET 97 - HA PRO 104 4.167% * 0.3159% (0.35 1.00 0.02 0.02) = 0.316% HB2 GLU- 18 - HA PRO 104 4.167% * 0.3002% (0.33 1.00 0.02 0.02) = 0.300% HB3 GLU- 18 - HA PRO 104 4.167% * 0.2839% (0.31 1.00 0.02 0.02) = 0.284% HB3 ARG+ 22 - HA PRO 104 4.167% * 0.2839% (0.31 1.00 0.02 0.02) = 0.284% HB VAL 99 - HA PRO 104 4.167% * 0.1551% (0.17 1.00 0.02 0.02) = 0.155% HD3 LYS+ 55 - HA PRO 104 4.167% * 0.1551% (0.17 1.00 0.02 0.02) = 0.155% HD3 LYS+ 66 - HA PRO 112 4.167% * 0.1107% (0.12 1.00 0.02 0.02) = 0.111% HB2 HIS+ 8 - HA PRO 112 4.167% * 0.1068% (0.12 1.00 0.02 0.02) = 0.107% HB3 MET 126 - HA PRO 112 4.167% * 0.1013% (0.11 1.00 0.02 0.02) = 0.101% HG2 LYS+ 66 - HA PRO 112 4.167% * 0.1013% (0.11 1.00 0.02 0.02) = 0.101% HB3 MET 97 - HA PRO 112 4.167% * 0.0863% (0.10 1.00 0.02 0.02) = 0.086% HB2 GLU- 18 - HA PRO 112 4.167% * 0.0820% (0.09 1.00 0.02 0.02) = 0.082% HB3 GLU- 18 - HA PRO 112 4.167% * 0.0776% (0.09 1.00 0.02 0.02) = 0.078% HB3 ARG+ 22 - HA PRO 112 4.167% * 0.0776% (0.09 1.00 0.02 0.02) = 0.078% HD3 LYS+ 55 - HA PRO 112 4.167% * 0.0424% (0.05 1.00 0.02 0.02) = 0.042% HB VAL 99 - HA PRO 112 4.167% * 0.0424% (0.05 1.00 0.02 0.02) = 0.042% Peak 147 (1.19, -0.03, 22.24 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 3.22, residual support = 73.8: O HG LEU 74 - QD1 LEU 74 14.286% * 58.9206% (0.35 10.0 3.45 74.76) = 58.921% kept O HB2 LEU 74 - QD1 LEU 74 14.286% * 39.7585% (0.23 10.0 2.96 74.76) = 39.758% kept QG2 THR 106 - QD1 LEU 74 14.286% * 1.1916% (0.19 1.0 0.74 0.68) = 1.192% kept HB ILE 68 - QD1 LEU 74 14.286% * 0.0613% (0.36 1.0 0.02 4.53) = 0.061% HB3 LYS+ 66 - QD1 LEU 74 14.286% * 0.0422% (0.25 1.0 0.02 12.29) = 0.042% HG3 PRO 59 - QD1 LEU 74 14.286% * 0.0137% (0.08 1.0 0.02 0.02) = 0.014% HD2 LYS+ 111 - QD1 LEU 74 14.286% * 0.0122% (0.07 1.0 0.02 0.02) = 0.012% Peak 150 (0.90, -0.03, 22.25 ppm): 17 chemical-shift based assignments, quality = 0.2, support = 2.99, residual support = 61.6: O HG LEU 74 - QD1 LEU 74 5.882% * 79.5676% (0.19 10.0 3.45 74.76) = 79.568% kept QG2 VAL 73 - QD1 LEU 74 5.882% * 6.6506% (0.14 1.0 2.28 9.64) = 6.651% kept QD1 LEU 67 - QD1 LEU 74 5.882% * 5.1995% (0.34 1.0 0.75 21.97) = 5.199% kept HG13 ILE 68 - QD1 LEU 74 5.882% * 4.3028% (0.32 1.0 0.64 4.53) = 4.303% kept QG1 VAL 122 - QD1 LEU 74 5.882% * 3.2100% (0.22 1.0 0.70 2.84) = 3.210% kept QG2 VAL 105 - QD1 LEU 74 5.882% * 0.1420% (0.34 1.0 0.02 0.31) = 0.142% QG1 VAL 47 - QD1 LEU 74 5.882% * 0.1417% (0.34 1.0 0.02 0.12) = 0.142% QG2 VAL 87 - QD1 LEU 74 5.882% * 0.1370% (0.33 1.0 0.02 0.02) = 0.137% HG2 LYS+ 78 - QD1 LEU 74 5.882% * 0.1343% (0.32 1.0 0.02 0.02) = 0.134% QG1 VAL 80 - QD1 LEU 74 5.882% * 0.1137% (0.27 1.0 0.02 0.44) = 0.114% QD1 ILE 100 - QD1 LEU 74 5.882% * 0.0755% (0.18 1.0 0.02 2.94) = 0.076% QG2 VAL 125 - QD1 LEU 74 5.882% * 0.0637% (0.15 1.0 0.02 0.02) = 0.064% QG2 VAL 47 - QD1 LEU 74 5.882% * 0.0637% (0.15 1.0 0.02 0.12) = 0.064% QG1 VAL 40 - QD1 LEU 74 5.882% * 0.0584% (0.14 1.0 0.02 0.02) = 0.058% HD3 LYS+ 120 - QD1 LEU 74 5.882% * 0.0584% (0.14 1.0 0.02 0.22) = 0.058% QG2 VAL 99 - QD1 LEU 74 5.882% * 0.0533% (0.13 1.0 0.02 0.02) = 0.053% QG2 VAL 122 - QD1 LEU 74 5.882% * 0.0281% (0.07 1.0 0.02 2.84) = 0.028% Peak 154 (0.12, 0.90, 22.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (-0.03, 0.72, 22.14 ppm): 2 chemical-shift based assignments, quality = 0.122, support = 0.793, residual support = 1.06: T QD1 LEU 74 - QD1 LEU 9 50.000% * 99.9239% (0.12 10.00 0.79 1.06) = 99.924% kept QD1 LEU 74 - QG2 VAL 94 50.000% * 0.0761% (0.01 1.00 0.12 0.28) = 0.076% Not enough quality. Peak unassigned. Peak 157 (8.96, 0.70, 21.70 ppm): 10 chemical-shift based assignments, quality = 0.529, support = 1.57, residual support = 1.92: HN THR 96 - QG2 VAL 94 10.000% * 43.7614% (0.42 2.55 3.57) = 43.761% kept HN MET 97 - QG2 VAL 94 10.000% * 30.5103% (0.73 1.01 1.12) = 30.510% kept HN LEU 17 - QG2 VAL 94 10.000% * 12.6165% (0.66 0.46 0.02) = 12.616% kept HN PHE 21 - QG2 VAL 94 10.000% * 9.7237% (0.33 0.71 0.02) = 9.724% kept HN ARG+ 22 - QG2 VAL 94 10.000% * 1.5894% (0.48 0.08 0.02) = 1.589% kept HN THR 96 - QD1 LEU 9 10.000% * 1.1717% (0.02 1.35 0.68) = 1.172% kept HN MET 97 - QD1 LEU 9 10.000% * 0.5658% (0.04 0.37 0.02) = 0.566% HN LEU 17 - QD1 LEU 9 10.000% * 0.0276% (0.03 0.02 0.02) = 0.028% HN ARG+ 22 - QD1 LEU 9 10.000% * 0.0199% (0.02 0.02 0.56) = 0.020% HN PHE 21 - QD1 LEU 9 10.000% * 0.0138% (0.02 0.02 0.02) = 0.014% Peak 158 (8.78, 1.11, 21.74 ppm): 16 chemical-shift based assignments, quality = 0.464, support = 2.27, residual support = 7.81: HN VAL 62 - QG2 THR 61 6.250% * 35.0186% (0.34 3.46 10.18) = 35.019% kept HN THR 95 - QG2 THR 95 6.250% * 28.0952% (0.35 2.69 10.19) = 28.095% kept HN THR 95 - QG2 THR 96 6.250% * 26.4173% (0.81 1.10 5.25) = 26.417% kept HN PHE 34 - QG2 THR 61 6.250% * 2.8015% (0.51 0.18 0.02) = 2.801% kept HN SER 69 - QG2 THR 95 6.250% * 2.4251% (0.31 0.27 0.02) = 2.425% kept HN PHE 34 - QG2 THR 96 6.250% * 1.9704% (0.46 0.14 0.02) = 1.970% kept HN VAL 62 - QG2 THR 96 6.250% * 0.7331% (0.31 0.08 0.02) = 0.733% HN THR 95 - QG2 THR 61 6.250% * 0.5345% (0.90 0.02 0.02) = 0.535% HN SER 69 - QG2 THR 61 6.250% * 0.4678% (0.79 0.02 0.02) = 0.468% HN SER 69 - QG2 THR 96 6.250% * 0.4213% (0.71 0.02 0.02) = 0.421% HN THR 95 - QG2 THR 79 6.250% * 0.3246% (0.55 0.02 0.02) = 0.325% HN SER 69 - QG2 THR 79 6.250% * 0.2841% (0.48 0.02 0.02) = 0.284% HN PHE 34 - QG2 THR 79 6.250% * 0.1854% (0.31 0.02 0.02) = 0.185% HN VAL 62 - QG2 THR 79 6.250% * 0.1229% (0.21 0.02 0.02) = 0.123% HN PHE 34 - QG2 THR 95 6.250% * 0.1192% (0.20 0.02 0.02) = 0.119% HN VAL 62 - QG2 THR 95 6.250% * 0.0790% (0.13 0.02 0.02) = 0.079% Peak 159 (8.79, 0.69, 21.70 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 2.45, residual support = 5.11: HN THR 95 - QG2 VAL 94 25.000% * 84.7542% (0.78 2.81 6.01) = 84.754% kept HN SER 69 - QG2 VAL 94 25.000% * 14.9653% (0.94 0.41 0.13) = 14.965% kept HN ASN 57 - QG2 VAL 94 25.000% * 0.1488% (0.19 0.02 0.02) = 0.149% HN PHE 34 - QG2 VAL 94 25.000% * 0.1317% (0.17 0.02 0.02) = 0.132% Peak 160 (8.61, 0.68, 21.70 ppm): 4 chemical-shift based assignments, quality = 0.62, support = 1.16, residual support = 3.78: HN LYS+ 20 - QG2 VAL 94 25.000% * 65.7326% (0.76 1.15 5.49) = 65.733% kept HN SER 85 - QG2 VAL 94 25.000% * 32.8289% (0.36 1.22 0.54) = 32.829% kept HN VAL 80 - QG2 VAL 94 25.000% * 1.1559% (0.19 0.08 0.02) = 1.156% kept HN THR 39 - QG2 VAL 94 25.000% * 0.2826% (0.19 0.02 0.02) = 0.283% Peak 161 (8.27, 1.17, 21.82 ppm): 9 chemical-shift based assignments, quality = 0.189, support = 2.32, residual support = 10.7: HN THR 106 - QG2 THR 106 11.111% * 83.1795% (0.17 2.76 12.91) = 83.180% kept HN HIS+ 7 - QG2 THR 106 11.111% * 11.6871% (0.33 0.20 0.02) = 11.687% kept HN ASN 89 - QG2 THR 106 11.111% * 1.1731% (0.33 0.02 0.02) = 1.173% kept HN GLN 16 - QG2 THR 106 11.111% * 1.0757% (0.31 0.02 0.02) = 1.076% kept HN HIS+ 8 - QG2 THR 106 11.111% * 0.8022% (0.23 0.02 0.02) = 0.802% HN ASP- 28 - QG2 THR 106 11.111% * 0.7521% (0.21 0.02 0.02) = 0.752% HN ASP- 115 - QG2 THR 106 11.111% * 0.7021% (0.20 0.02 0.02) = 0.702% HN LEU 9 - QG2 THR 106 11.111% * 0.3827% (0.11 0.02 0.02) = 0.383% HN ALA 91 - QG2 THR 106 11.111% * 0.2454% (0.07 0.02 0.02) = 0.245% Peak 162 (7.99, -0.11, 21.90 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 3.54, residual support = 22.7: HN LEU 43 - QD1 LEU 43 20.000% * 60.9911% (0.95 4.07 35.54) = 60.991% kept HE22 GLN 16 - QD1 LEU 43 20.000% * 38.6747% (0.89 2.75 2.65) = 38.675% kept HN MET 126 - QD1 LEU 43 20.000% * 0.1980% (0.63 0.02 0.02) = 0.198% HN LYS+ 111 - QD1 LEU 43 20.000% * 0.0681% (0.22 0.02 0.02) = 0.068% HN SER 27 - QD1 LEU 43 20.000% * 0.0681% (0.22 0.02 0.02) = 0.068% Peak 163 (7.80, 1.32, 21.76 ppm): 7 chemical-shift based assignments, quality = 0.527, support = 0.936, residual support = 1.26: HN THR 46 - QB ALA 103 14.286% * 41.9219% (0.57 1.22 2.58) = 41.922% kept HE22 GLN 16 - QB ALA 103 14.286% * 23.8120% (0.39 1.01 0.36) = 23.812% kept HN LYS+ 55 - QB ALA 103 14.286% * 22.9577% (0.71 0.54 0.25) = 22.958% kept HE21 GLN 16 - QB ALA 103 14.286% * 9.3386% (0.25 0.62 0.36) = 9.339% kept HN ALA 93 - QB ALA 103 14.286% * 1.0567% (0.88 0.02 0.02) = 1.057% kept HN VAL 87 - QB ALA 103 14.286% * 0.7275% (0.61 0.02 0.02) = 0.727% HN LYS+ 63 - QB ALA 103 14.286% * 0.1855% (0.15 0.02 0.02) = 0.185% Peak 164 (7.44, 1.12, 21.77 ppm): 8 chemical-shift based assignments, quality = 0.629, support = 2.37, residual support = 6.19: HN THR 61 - QG2 THR 61 12.500% * 49.9488% (0.67 3.04 11.40) = 49.949% kept HE21 GLN 16 - QG2 THR 61 12.500% * 25.8181% (0.79 1.32 0.56) = 25.818% kept HE21 GLN 16 - QG2 THR 79 12.500% * 22.6149% (0.40 2.27 1.55) = 22.615% kept HE21 GLN 16 - QG2 THR 95 12.500% * 0.4890% (0.18 0.11 0.02) = 0.489% HE21 GLN 16 - QG2 THR 96 12.500% * 0.4811% (0.98 0.02 0.02) = 0.481% HN THR 61 - QG2 THR 96 12.500% * 0.4050% (0.82 0.02 0.02) = 0.405% HN THR 61 - QG2 THR 79 12.500% * 0.1676% (0.34 0.02 0.02) = 0.168% HN THR 61 - QG2 THR 95 12.500% * 0.0754% (0.15 0.02 0.02) = 0.075% Peak 165 (7.34, 1.32, 21.79 ppm): 9 chemical-shift based assignments, quality = 0.642, support = 0.889, residual support = 0.929: HZ2 TRP 51 - QB ALA 103 11.111% * 24.8163% (0.79 1.10 0.02) = 24.816% kept HZ PHE 34 - QB ALA 103 11.111% * 18.0266% (0.79 0.80 0.64) = 18.027% kept HE21 GLN 16 - QB ALA 103 11.111% * 15.0652% (0.85 0.62 0.36) = 15.065% kept QD PHE 34 - QB ALA 103 11.111% * 11.2227% (0.40 1.00 0.64) = 11.223% kept HN VAL 47 - QB ALA 103 11.111% * 10.5321% (0.33 1.12 0.32) = 10.532% kept QE PHE 34 - QB ALA 103 11.111% * 9.0313% (0.79 0.40 0.64) = 9.031% kept HE22 GLN 102 - QB ALA 103 11.111% * 6.5642% (0.22 1.05 8.99) = 6.564% kept HE ARG+ 53 - QB ALA 103 11.111% * 4.5868% (0.18 0.92 0.02) = 4.587% kept HN ARG+ 84 - QB ALA 103 11.111% * 0.1548% (0.27 0.02 0.02) = 0.155% Peak 166 (7.34, -0.11, 21.86 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 1.68, residual support = 5.3: QE PHE 34 - QD1 LEU 43 12.500% * 27.5085% (0.96 1.83 6.51) = 27.509% kept HZ PHE 34 - QD1 LEU 43 12.500% * 25.1023% (0.96 1.67 6.51) = 25.102% kept QD PHE 34 - QD1 LEU 43 12.500% * 22.3254% (0.59 2.40 6.51) = 22.325% kept HE21 GLN 16 - QD1 LEU 43 12.500% * 15.8369% (0.94 1.08 2.65) = 15.837% kept HZ2 TRP 51 - QD1 LEU 43 12.500% * 8.3088% (0.96 0.55 0.02) = 8.309% kept HN ARG+ 84 - QD1 LEU 43 12.500% * 0.7094% (0.44 0.10 0.02) = 0.709% HN VAL 47 - QD1 LEU 43 12.500% * 0.1613% (0.52 0.02 0.02) = 0.161% HE22 GLN 102 - QD1 LEU 43 12.500% * 0.0473% (0.15 0.02 0.02) = 0.047% Peak 167 (7.05, 1.32, 21.79 ppm): 3 chemical-shift based assignments, quality = 0.683, support = 1.0, residual support = 1.72: QE PHE 21 - QB ALA 103 33.333% * 80.2472% (0.77 1.11 2.06) = 80.247% kept HE21 GLN 16 - QB ALA 103 33.333% * 18.2542% (0.31 0.62 0.36) = 18.254% kept QD TYR 83 - QB ALA 103 33.333% * 1.4985% (0.79 0.02 0.02) = 1.499% kept Peak 168 (7.04, -0.10, 21.91 ppm): 3 chemical-shift based assignments, quality = 0.78, support = 1.01, residual support = 2.25: QE PHE 21 - QD1 LEU 43 33.333% * 64.5247% (0.97 1.12 2.52) = 64.525% kept HE21 GLN 16 - QD1 LEU 43 33.333% * 20.7988% (0.32 1.08 2.65) = 20.799% kept QD TYR 83 - QD1 LEU 43 33.333% * 14.6765% (0.59 0.42 0.50) = 14.677% kept Peak 169 (6.87, -0.11, 21.86 ppm): 4 chemical-shift based assignments, quality = 0.619, support = 1.24, residual support = 1.95: QD PHE 21 - QD1 LEU 43 25.000% * 42.1158% (0.55 1.69 2.52) = 42.116% kept HZ PHE 21 - QD1 LEU 43 25.000% * 34.4184% (0.67 1.14 2.52) = 34.418% kept HD21 ASN 119 - QD1 LEU 43 25.000% * 20.6347% (0.74 0.62 0.11) = 20.635% kept HD22 ASN 15 - QD1 LEU 43 25.000% * 2.8311% (0.22 0.29 0.02) = 2.831% kept Peak 170 (4.84, 0.70, 21.72 ppm): 6 chemical-shift based assignments, quality = 0.294, support = 1.96, residual support = 3.64: HA THR 95 - QG2 VAL 94 16.667% * 52.1279% (0.27 2.33 6.01) = 52.128% kept HA MET 97 - QG2 VAL 94 16.667% * 44.5559% (0.33 1.65 1.12) = 44.556% kept HA GLU- 107 - QG2 VAL 94 16.667% * 3.2606% (0.11 0.37 0.02) = 3.261% kept HA MET 97 - QD1 LEU 9 16.667% * 0.0258% (0.02 0.02 0.02) = 0.026% HA THR 95 - QD1 LEU 9 16.667% * 0.0214% (0.01 0.02 0.02) = 0.021% HA GLU- 107 - QD1 LEU 9 16.667% * 0.0085% (0.01 0.02 0.02) = 0.008% Peak 171 (4.79, 1.17, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.16, support = 0.532, residual support = 2.51: HA GLU- 107 - QG2 THR 106 14.286% * 44.8774% (0.17 0.63 3.09) = 44.877% kept HD3 PRO 52 - QG2 THR 106 14.286% * 20.8120% (0.05 1.01 5.35) = 20.812% kept HA ASN 15 - QG2 THR 106 14.286% * 12.6587% (0.22 0.13 0.02) = 12.659% kept HA PRO 116 - QG2 THR 106 14.286% * 12.2077% (0.23 0.12 0.02) = 12.208% kept HA ASP- 115 - QG2 THR 106 14.286% * 6.3189% (0.18 0.08 0.02) = 6.319% kept HA LYS+ 113 - QG2 THR 106 14.286% * 2.6148% (0.31 0.02 0.02) = 2.615% kept HA MET 97 - QG2 THR 106 14.286% * 0.5106% (0.06 0.02 0.02) = 0.511% Not enough quality. Peak unassigned. Peak 172 (4.72, 1.11, 21.83 ppm): 24 chemical-shift based assignments, quality = 0.129, support = 1.69, residual support = 6.92: T HD3 PRO 52 - QG2 THR 61 4.167% * 41.7886% (0.16 10.00 1.96 9.87) = 41.789% kept T HD3 PRO 52 - QG2 THR 96 4.167% * 21.0949% (0.15 10.00 1.08 1.62) = 21.095% kept T HD3 PRO 52 - QG2 THR 79 4.167% * 20.5225% (0.11 10.00 1.38 2.95) = 20.523% kept T HD3 PRO 52 - QG2 THR 95 4.167% * 14.4954% (0.05 10.00 2.52 12.75) = 14.495% kept HA PRO 31 - QG2 THR 61 4.167% * 0.2547% (0.96 1.00 0.02 0.02) = 0.255% HA PRO 31 - QG2 THR 96 4.167% * 0.2335% (0.88 1.00 0.02 0.02) = 0.234% HA2 GLY 30 - QG2 THR 61 4.167% * 0.2284% (0.86 1.00 0.02 0.02) = 0.228% HA2 GLY 30 - QG2 THR 96 4.167% * 0.2094% (0.79 1.00 0.02 0.02) = 0.209% HA PRO 31 - QG2 THR 79 4.167% * 0.1769% (0.66 1.00 0.02 0.02) = 0.177% HA2 GLY 30 - QG2 THR 79 4.167% * 0.1586% (0.59 1.00 0.02 0.02) = 0.159% HA HIS+ 7 - QG2 THR 61 4.167% * 0.1442% (0.54 1.00 0.02 0.02) = 0.144% HA HIS+ 7 - QG2 THR 96 4.167% * 0.1322% (0.50 1.00 0.02 0.02) = 0.132% HA HIS+ 7 - QG2 THR 79 4.167% * 0.1001% (0.38 1.00 0.02 0.02) = 0.100% HA PRO 31 - QG2 THR 95 4.167% * 0.0865% (0.32 1.00 0.02 0.02) = 0.086% HA2 GLY 30 - QG2 THR 95 4.167% * 0.0775% (0.29 1.00 0.02 0.02) = 0.078% HA HIS+ 7 - QG2 THR 95 4.167% * 0.0489% (0.18 1.00 0.02 0.02) = 0.049% HA MET 118 - QG2 THR 61 4.167% * 0.0446% (0.17 1.00 0.02 0.02) = 0.045% HA MET 118 - QG2 THR 96 4.167% * 0.0409% (0.15 1.00 0.02 0.02) = 0.041% HA HIS+ 5 - QG2 THR 61 4.167% * 0.0393% (0.15 1.00 0.02 0.02) = 0.039% HA HIS+ 5 - QG2 THR 96 4.167% * 0.0360% (0.14 1.00 0.02 0.02) = 0.036% HA MET 118 - QG2 THR 79 4.167% * 0.0310% (0.12 1.00 0.02 0.02) = 0.031% HA HIS+ 5 - QG2 THR 79 4.167% * 0.0273% (0.10 1.00 0.02 0.02) = 0.027% HA MET 118 - QG2 THR 95 4.167% * 0.0151% (0.06 1.00 0.02 0.02) = 0.015% HA HIS+ 5 - QG2 THR 95 4.167% * 0.0133% (0.05 1.00 0.02 0.02) = 0.013% Peak 173 (4.52, 1.32, 21.79 ppm): 11 chemical-shift based assignments, quality = 0.438, support = 2.26, residual support = 8.97: HD3 PRO 52 - QB ALA 103 9.091% * 36.2448% (0.23 4.29 22.09) = 36.245% kept HB THR 46 - QB ALA 103 9.091% * 33.7876% (0.64 1.43 2.58) = 33.788% kept HA LYS+ 55 - QB ALA 103 9.091% * 16.3179% (0.64 0.69 0.25) = 16.318% kept HA VAL 73 - QB ALA 103 9.091% * 10.5921% (0.29 1.01 0.42) = 10.592% kept HA LEU 17 - QB ALA 103 9.091% * 1.6750% (0.16 0.29 0.02) = 1.675% kept HA LYS+ 78 - QB ALA 103 9.091% * 0.5431% (0.74 0.02 0.02) = 0.543% HA GLU- 10 - QB ALA 103 9.091% * 0.2673% (0.36 0.02 0.02) = 0.267% HA SER 77 - QB ALA 103 9.091% * 0.2218% (0.30 0.02 0.02) = 0.222% HA CYS 123 - QB ALA 103 9.091% * 0.1621% (0.22 0.02 0.02) = 0.162% HA THR 79 - QB ALA 103 9.091% * 0.1003% (0.14 0.02 0.02) = 0.100% HA ASN 76 - QB ALA 103 9.091% * 0.0880% (0.12 0.02 0.02) = 0.088% Peak 182 (4.37, 1.11, 21.80 ppm): 64 chemical-shift based assignments, quality = 0.367, support = 1.31, residual support = 7.6: O HB THR 61 - QG2 THR 61 1.563% * 38.0685% (0.18 10.0 1.66 11.40) = 38.069% kept HA LYS+ 60 - QG2 THR 61 1.563% * 16.0813% (0.82 1.0 1.55 11.71) = 16.081% kept HD3 PRO 52 - QG2 THR 61 1.563% * 7.8538% (0.32 1.0 1.96 9.87) = 7.854% kept HA VAL 73 - QG2 THR 96 1.563% * 5.1154% (0.94 1.0 0.43 0.02) = 5.115% kept HD3 PRO 52 - QG2 THR 96 1.563% * 4.4473% (0.33 1.0 1.08 1.62) = 4.447% kept HA VAL 73 - QG2 THR 95 1.563% * 3.5882% (0.27 1.0 1.05 0.85) = 3.588% kept HD3 PRO 52 - QG2 THR 79 1.563% * 3.3587% (0.19 1.0 1.38 2.95) = 3.359% kept HA TRP 51 - QG2 THR 96 1.563% * 3.1148% (0.53 1.0 0.46 0.24) = 3.115% kept HD3 PRO 52 - QG2 THR 95 1.563% * 2.9957% (0.09 1.0 2.52 12.75) = 2.996% kept HA LYS+ 60 - QG2 THR 96 1.563% * 2.7198% (0.84 1.0 0.25 0.02) = 2.720% kept HA TRP 51 - QG2 THR 61 1.563% * 2.3411% (0.52 1.0 0.36 0.02) = 2.341% kept HA TRP 51 - QG2 THR 95 1.563% * 1.3991% (0.15 1.0 0.72 0.32) = 1.399% kept HA THR 38 - QG2 THR 79 1.563% * 1.2614% (0.53 1.0 0.19 0.02) = 1.261% kept HA TRP 51 - QG2 THR 79 1.563% * 0.9779% (0.31 1.0 0.25 0.02) = 0.978% HB THR 61 - QG2 THR 96 1.563% * 0.6002% (0.19 1.0 0.25 0.02) = 0.600% HA THR 38 - QG2 THR 95 1.563% * 0.3003% (0.26 1.0 0.09 0.02) = 0.300% HB3 HIS+ 4 - QG2 THR 96 1.563% * 0.2379% (0.94 1.0 0.02 0.12) = 0.238% HA VAL 73 - QG2 THR 61 1.563% * 0.2318% (0.91 1.0 0.02 0.02) = 0.232% HB3 HIS+ 4 - QG2 THR 61 1.563% * 0.2313% (0.91 1.0 0.02 0.02) = 0.231% HA2 GLY 26 - QG2 THR 96 1.563% * 0.2301% (0.91 1.0 0.02 0.02) = 0.230% HA THR 38 - QG2 THR 96 1.563% * 0.2301% (0.91 1.0 0.02 0.02) = 0.230% HA2 GLY 26 - QG2 THR 61 1.563% * 0.2237% (0.88 1.0 0.02 0.02) = 0.224% HA THR 38 - QG2 THR 61 1.563% * 0.2237% (0.88 1.0 0.02 0.02) = 0.224% HA LYS+ 117 - QG2 THR 96 1.563% * 0.2139% (0.84 1.0 0.02 0.02) = 0.214% HA LYS+ 117 - QG2 THR 61 1.563% * 0.2079% (0.82 1.0 0.02 0.02) = 0.208% HA ALA 37 - QG2 THR 96 1.563% * 0.1992% (0.78 1.0 0.02 0.02) = 0.199% HA ALA 37 - QG2 THR 61 1.563% * 0.1936% (0.76 1.0 0.02 0.02) = 0.194% HA ASN 57 - QG2 THR 96 1.563% * 0.1909% (0.75 1.0 0.02 0.02) = 0.191% HA MET 1 - QG2 THR 96 1.563% * 0.1909% (0.75 1.0 0.02 0.02) = 0.191% HA MET 1 - QG2 THR 61 1.563% * 0.1856% (0.73 1.0 0.02 0.02) = 0.186% HA ASN 57 - QG2 THR 61 1.563% * 0.1856% (0.73 1.0 0.02 0.02) = 0.186% HA1 GLY 26 - QG2 THR 96 1.563% * 0.1638% (0.64 1.0 0.02 0.02) = 0.164% HA1 GLY 26 - QG2 THR 61 1.563% * 0.1592% (0.63 1.0 0.02 0.02) = 0.159% HA VAL 73 - QG2 THR 79 1.563% * 0.1402% (0.55 1.0 0.02 0.02) = 0.140% HB3 HIS+ 4 - QG2 THR 79 1.563% * 0.1399% (0.55 1.0 0.02 0.02) = 0.140% HA2 GLY 26 - QG2 THR 79 1.563% * 0.1353% (0.53 1.0 0.02 0.02) = 0.135% HA HIS+ 3 - QG2 THR 96 1.563% * 0.1350% (0.53 1.0 0.02 0.02) = 0.135% HA HIS+ 3 - QG2 THR 61 1.563% * 0.1313% (0.52 1.0 0.02 0.02) = 0.131% HA LYS+ 60 - QG2 THR 79 1.563% * 0.1257% (0.50 1.0 0.02 0.02) = 0.126% HA LYS+ 117 - QG2 THR 79 1.563% * 0.1257% (0.50 1.0 0.02 0.02) = 0.126% HA ALA 37 - QG2 THR 79 1.563% * 0.1171% (0.46 1.0 0.02 0.02) = 0.117% HA MET 1 - QG2 THR 79 1.563% * 0.1123% (0.44 1.0 0.02 0.02) = 0.112% HA ASN 57 - QG2 THR 79 1.563% * 0.1123% (0.44 1.0 0.02 0.02) = 0.112% HA1 GLY 26 - QG2 THR 79 1.563% * 0.0963% (0.38 1.0 0.02 0.02) = 0.096% HA HIS+ 3 - QG2 THR 79 1.563% * 0.0794% (0.31 1.0 0.02 0.02) = 0.079% HB3 HIS+ 4 - QG2 THR 95 1.563% * 0.0685% (0.27 1.0 0.02 0.36) = 0.068% HA2 GLY 26 - QG2 THR 95 1.563% * 0.0662% (0.26 1.0 0.02 0.02) = 0.066% HA LYS+ 117 - QG2 THR 95 1.563% * 0.0615% (0.24 1.0 0.02 0.02) = 0.062% HA LYS+ 60 - QG2 THR 95 1.563% * 0.0615% (0.24 1.0 0.02 0.02) = 0.062% HA SER 88 - QG2 THR 96 1.563% * 0.0595% (0.23 1.0 0.02 0.02) = 0.059% HA SER 88 - QG2 THR 61 1.563% * 0.0578% (0.23 1.0 0.02 0.02) = 0.058% HA ALA 37 - QG2 THR 95 1.563% * 0.0573% (0.23 1.0 0.02 0.02) = 0.057% HA MET 1 - QG2 THR 95 1.563% * 0.0549% (0.22 1.0 0.02 0.02) = 0.055% HA ASN 57 - QG2 THR 95 1.563% * 0.0549% (0.22 1.0 0.02 0.02) = 0.055% HA1 GLY 26 - QG2 THR 95 1.563% * 0.0471% (0.19 1.0 0.02 0.02) = 0.047% HA HIS+ 3 - QG2 THR 95 1.563% * 0.0388% (0.15 1.0 0.02 0.02) = 0.039% HA VAL 94 - QG2 THR 96 1.563% * 0.0368% (0.14 1.0 0.02 3.57) = 0.037% HA VAL 94 - QG2 THR 61 1.563% * 0.0358% (0.14 1.0 0.02 0.02) = 0.036% HA SER 88 - QG2 THR 79 1.563% * 0.0350% (0.14 1.0 0.02 0.02) = 0.035% HB THR 61 - QG2 THR 79 1.563% * 0.0277% (0.11 1.0 0.02 0.02) = 0.028% HA VAL 94 - QG2 THR 79 1.563% * 0.0216% (0.09 1.0 0.02 0.02) = 0.022% HA SER 88 - QG2 THR 95 1.563% * 0.0171% (0.07 1.0 0.02 0.02) = 0.017% HB THR 61 - QG2 THR 95 1.563% * 0.0136% (0.05 1.0 0.02 0.02) = 0.014% HA VAL 94 - QG2 THR 95 1.563% * 0.0106% (0.04 1.0 0.02 6.01) = 0.011% Peak 184 (4.31, 1.17, 21.82 ppm): 9 chemical-shift based assignments, quality = 0.124, support = 0.965, residual support = 8.14: O T HA THR 106 - QG2 THR 106 11.111% * 44.5428% (0.07 10.0 10.00 1.00 12.91) = 44.543% kept T HD3 PRO 52 - QG2 THR 106 11.111% * 43.3963% (0.13 1.0 10.00 1.01 5.35) = 43.396% kept HA VAL 73 - QG2 THR 106 11.111% * 8.8195% (0.30 1.0 1.00 0.91 0.78) = 8.820% kept T HA ILE 29 - QG2 THR 106 11.111% * 2.2309% (0.35 1.0 10.00 0.02 0.02) = 2.231% kept T HA VAL 94 - QG2 THR 106 11.111% * 0.5011% (0.08 1.0 10.00 0.02 0.02) = 0.501% HA PRO 112 - QG2 THR 106 11.111% * 0.2129% (0.34 1.0 1.00 0.02 0.02) = 0.213% HA PRO 104 - QG2 THR 106 11.111% * 0.1802% (0.28 1.0 1.00 0.02 0.02) = 0.180% HA LEU 90 - QG2 THR 106 11.111% * 0.0768% (0.12 1.0 1.00 0.02 0.02) = 0.077% HB THR 61 - QG2 THR 106 11.111% * 0.0394% (0.06 1.0 1.00 0.02 0.02) = 0.039% Peak 186 (4.17, 1.17, 21.83 ppm): 6 chemical-shift based assignments, quality = 0.18, support = 0.992, residual support = 5.13: T HD3 PRO 52 - QG2 THR 106 16.667% * 95.6237% (0.18 10.00 1.01 5.35) = 95.624% kept HA VAL 73 - QG2 THR 106 16.667% * 2.5810% (0.06 1.00 0.91 0.78) = 2.581% kept T HA LYS+ 44 - QG2 THR 106 16.667% * 1.4167% (0.14 10.00 0.02 0.02) = 1.417% kept HA MET 126 - QG2 THR 106 16.667% * 0.1922% (0.19 1.00 0.02 0.02) = 0.192% HA GLU- 64 - QG2 THR 106 16.667% * 0.0985% (0.10 1.00 0.02 0.02) = 0.098% HB2 SER 88 - QG2 THR 106 16.667% * 0.0879% (0.09 1.00 0.02 0.02) = 0.088% Peak 187 (4.11, 1.32, 21.78 ppm): 9 chemical-shift based assignments, quality = 0.81, support = 1.67, residual support = 5.02: T HA THR 46 - QB ALA 103 11.111% * 79.5624% (0.88 10.00 1.33 2.58) = 79.562% kept HD3 PRO 52 - QB ALA 103 11.111% * 13.4154% (0.46 1.00 4.29 22.09) = 13.415% kept HA VAL 105 - QB ALA 103 11.111% * 3.7110% (0.82 1.00 0.67 0.16) = 3.711% kept HA ARG+ 53 - QB ALA 103 11.111% * 2.1805% (0.71 1.00 0.45 0.02) = 2.181% kept HD2 PRO 59 - QB ALA 103 11.111% * 0.8564% (0.30 1.00 0.42 0.02) = 0.856% HB THR 106 - QB ALA 103 11.111% * 0.1077% (0.79 1.00 0.02 0.02) = 0.108% HA LYS+ 44 - QB ALA 103 11.111% * 0.0748% (0.55 1.00 0.02 0.02) = 0.075% HA ALA 70 - QB ALA 103 11.111% * 0.0680% (0.50 1.00 0.02 0.02) = 0.068% HA2 GLY 71 - QB ALA 103 11.111% * 0.0238% (0.18 1.00 0.02 0.02) = 0.024% 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): 22 chemical-shift based assignments, quality = 0.519, support = 2.51, residual support = 10.2: T HB THR 96 - QG2 VAL 94 4.545% * 51.8337% (0.65 10.00 1.83 3.57) = 51.834% kept T HD3 PRO 52 - QG2 VAL 94 4.545% * 37.5000% (0.43 10.00 3.68 20.40) = 37.500% kept HA THR 96 - QG2 VAL 94 4.545% * 3.9129% (0.37 1.00 2.42 3.57) = 3.913% kept T HD3 PRO 52 - QD1 LEU 9 4.545% * 3.1161% (0.04 10.00 2.21 18.97) = 3.116% kept T HB THR 96 - QD1 LEU 9 4.545% * 2.2722% (0.05 10.00 0.97 0.68) = 2.272% kept HA LYS+ 44 - QG2 VAL 94 4.545% * 0.7682% (0.59 1.00 0.30 0.02) = 0.768% HA LEU 74 - QD1 LEU 9 4.545% * 0.1688% (0.05 1.00 0.71 1.06) = 0.169% HA LEU 74 - QG2 VAL 94 4.545% * 0.0571% (0.66 1.00 0.02 0.28) = 0.057% HB3 CYS 121 - QG2 VAL 94 4.545% * 0.0560% (0.65 1.00 0.02 0.02) = 0.056% HA THR 96 - QD1 LEU 9 4.545% * 0.0553% (0.03 1.00 0.41 0.68) = 0.055% HA VAL 122 - QG2 VAL 94 4.545% * 0.0527% (0.61 1.00 0.02 0.02) = 0.053% T HA LYS+ 44 - QD1 LEU 9 4.545% * 0.0427% (0.05 10.00 0.02 0.02) = 0.043% HB3 CYS 121 - QD1 LEU 9 4.545% * 0.0397% (0.05 1.00 0.17 0.02) = 0.040% HB3 SER 77 - QG2 VAL 94 4.545% * 0.0385% (0.45 1.00 0.02 0.02) = 0.039% HB2 SER 77 - QG2 VAL 94 4.545% * 0.0278% (0.32 1.00 0.02 0.02) = 0.028% HA1 GLY 114 - QG2 VAL 94 4.545% * 0.0235% (0.27 1.00 0.02 0.02) = 0.023% HA ILE 48 - QG2 VAL 94 4.545% * 0.0126% (0.15 1.00 0.02 0.02) = 0.013% T HA ILE 48 - QD1 LEU 9 4.545% * 0.0105% (0.01 10.00 0.02 0.02) = 0.010% HA VAL 122 - QD1 LEU 9 4.545% * 0.0044% (0.05 1.00 0.02 0.02) = 0.004% HB3 SER 77 - QD1 LEU 9 4.545% * 0.0032% (0.04 1.00 0.02 0.02) = 0.003% HB2 SER 77 - QD1 LEU 9 4.545% * 0.0023% (0.03 1.00 0.02 0.02) = 0.002% HA1 GLY 114 - QD1 LEU 9 4.545% * 0.0020% (0.02 1.00 0.02 0.02) = 0.002% Peak 196 (3.73, -0.11, 21.88 ppm): 7 chemical-shift based assignments, quality = 0.887, support = 2.66, residual support = 26.6: T HA LEU 43 - QD1 LEU 43 14.286% * 74.0397% (0.94 10.00 3.29 35.54) = 74.040% kept T HD3 PRO 52 - QD1 LEU 43 14.286% * 24.6497% (0.77 10.00 0.81 1.02) = 24.650% kept HA LYS+ 44 - QD1 LEU 43 14.286% * 1.1549% (0.14 1.00 2.03 1.05) = 1.155% kept HA ILE 48 - QD1 LEU 43 14.286% * 0.0725% (0.92 1.00 0.02 0.02) = 0.073% HD3 PRO 104 - QD1 LEU 43 14.286% * 0.0557% (0.71 1.00 0.02 0.02) = 0.056% HB3 SER 27 - QD1 LEU 43 14.286% * 0.0171% (0.22 1.00 0.02 0.02) = 0.017% HB2 HIS+ 4 - QD1 LEU 43 14.286% * 0.0104% (0.13 1.00 0.02 0.02) = 0.010% Peak 204 (2.11, -0.11, 21.86 ppm): 13 chemical-shift based assignments, quality = 0.771, support = 3.13, residual support = 31.4: O T HB3 LEU 43 - QD1 LEU 43 7.692% * 65.6773% (0.99 10.0 10.00 3.18 35.54) = 65.677% kept O T HB2 LEU 43 - QD1 LEU 43 7.692% * 22.4529% (0.34 10.0 10.00 4.24 35.54) = 22.453% kept T HD3 PRO 52 - QD1 LEU 43 7.692% * 11.3722% (0.42 1.0 10.00 0.81 1.02) = 11.372% kept HA1 GLY 58 - QD1 LEU 43 7.692% * 0.1812% (0.20 1.0 1.00 0.28 0.02) = 0.181% HG3 GLU- 56 - QD1 LEU 43 7.692% * 0.0658% (0.99 1.0 1.00 0.02 0.02) = 0.066% HB3 GLU- 75 - QD1 LEU 43 7.692% * 0.0633% (0.95 1.0 1.00 0.02 0.02) = 0.063% HB VAL 65 - QD1 LEU 43 7.692% * 0.0478% (0.72 1.0 1.00 0.02 0.02) = 0.048% HB VAL 87 - QD1 LEU 43 7.692% * 0.0452% (0.68 1.0 1.00 0.02 0.02) = 0.045% HB VAL 125 - QD1 LEU 43 7.692% * 0.0247% (0.37 1.0 1.00 0.02 0.02) = 0.025% HB2 LYS+ 110 - QD1 LEU 43 7.692% * 0.0203% (0.31 1.0 1.00 0.02 0.02) = 0.020% HB VAL 47 - QD1 LEU 43 7.692% * 0.0164% (0.25 1.0 1.00 0.02 0.02) = 0.016% HD3 LYS+ 110 - QD1 LEU 43 7.692% * 0.0164% (0.25 1.0 1.00 0.02 0.02) = 0.016% HB2 ASP- 28 - QD1 LEU 43 7.692% * 0.0164% (0.25 1.0 1.00 0.02 0.02) = 0.016% Peak 214 (1.62, -0.11, 21.89 ppm): 12 chemical-shift based assignments, quality = 0.688, support = 0.401, residual support = 0.181: HB3 LEU 17 - QD1 LEU 43 8.333% * 27.1048% (0.70 0.62 0.11) = 27.105% kept HB2 LEU 67 - QD1 LEU 43 8.333% * 16.6503% (0.78 0.34 0.37) = 16.650% kept HG2 LYS+ 110 - QD1 LEU 43 8.333% * 15.5083% (0.87 0.29 0.02) = 15.508% kept HG3 LYS+ 110 - QD1 LEU 43 8.333% * 15.1254% (0.84 0.29 0.02) = 15.125% kept HD3 PRO 52 - QD1 LEU 43 8.333% * 7.8790% (0.16 0.81 1.02) = 7.879% kept HD3 LYS+ 32 - QD1 LEU 43 8.333% * 7.4478% (0.59 0.20 0.02) = 7.448% kept HD2 LYS+ 120 - QD1 LEU 43 8.333% * 4.0803% (0.67 0.10 0.02) = 4.080% kept HB3 LYS+ 32 - QD1 LEU 43 8.333% * 2.1505% (0.17 0.20 0.02) = 2.150% kept HG3 LYS+ 78 - QD1 LEU 43 8.333% * 1.1981% (0.96 0.02 0.02) = 1.198% kept HB ILE 100 - QD1 LEU 43 8.333% * 1.0097% (0.81 0.02 0.02) = 1.010% kept HG12 ILE 101 - QD1 LEU 43 8.333% * 0.9680% (0.78 0.02 0.02) = 0.968% HG LEU 23 - QD1 LEU 43 8.333% * 0.8778% (0.70 0.02 0.02) = 0.878% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 224 (1.42, -0.11, 21.88 ppm): 11 chemical-shift based assignments, quality = 0.745, support = 1.09, residual support = 1.39: T QG2 THR 38 - QD1 LEU 43 9.091% * 60.3457% (0.75 10.00 0.84 1.76) = 60.346% kept HD3 LYS+ 44 - QD1 LEU 43 9.091% * 15.6550% (0.98 1.00 1.66 1.05) = 15.655% kept QB ALA 42 - QD1 LEU 43 9.091% * 12.4733% (0.67 1.00 1.93 0.42) = 12.473% kept HG LEU 74 - QD1 LEU 43 9.091% * 4.4676% (0.37 1.00 1.27 2.42) = 4.468% kept QB ALA 37 - QD1 LEU 43 9.091% * 3.4299% (0.75 1.00 0.48 0.02) = 3.430% kept HB3 LYS+ 60 - QD1 LEU 43 9.091% * 1.5770% (0.60 1.00 0.28 0.02) = 1.577% kept HD3 LYS+ 20 - QD1 LEU 43 9.091% * 1.4425% (0.22 1.00 0.69 0.02) = 1.443% kept HG3 LYS+ 108 - QD1 LEU 43 9.091% * 0.1886% (0.98 1.00 0.02 0.02) = 0.189% HD3 LYS+ 113 - QD1 LEU 43 9.091% * 0.1636% (0.85 1.00 0.02 0.02) = 0.164% HG3 LYS+ 55 - QD1 LEU 43 9.091% * 0.1575% (0.82 1.00 0.02 0.02) = 0.158% HG LEU 90 - QD1 LEU 43 9.091% * 0.0992% (0.52 1.00 0.02 0.02) = 0.099% Peak 227 (1.32, 1.32, 21.79 ppm): 1 diagonal assignment: QB ALA 103 - QB ALA 103 (0.84) kept Peak 245 (1.17, 1.17, 21.82 ppm): 1 diagonal assignment: QG2 THR 106 - QG2 THR 106 (0.35) kept Peak 256 (1.16, -0.11, 21.88 ppm): 8 chemical-shift based assignments, quality = 0.843, support = 1.2, residual support = 1.64: HG LEU 74 - QD1 LEU 43 12.500% * 32.3147% (0.97 1.27 2.42) = 32.315% kept HG3 PRO 59 - QD1 LEU 43 12.500% * 29.9066% (0.98 1.16 0.52) = 29.907% kept HB2 LEU 74 - QD1 LEU 43 12.500% * 27.2496% (0.71 1.46 2.42) = 27.250% kept HB ILE 68 - QD1 LEU 43 12.500% * 4.3661% (0.19 0.86 0.95) = 4.366% kept HB3 LYS+ 66 - QD1 LEU 43 12.500% * 3.3724% (0.67 0.19 0.02) = 3.372% kept HD3 LYS+ 111 - QD1 LEU 43 12.500% * 2.2803% (0.48 0.18 0.02) = 2.280% kept QG2 THR 106 - QD1 LEU 43 12.500% * 0.4307% (0.82 0.02 0.02) = 0.431% HG3 LYS+ 32 - QD1 LEU 43 12.500% * 0.0796% (0.15 0.02 0.02) = 0.080% Peak 258 (1.01, 1.17, 21.82 ppm): 4 chemical-shift based assignments, quality = 0.291, support = 0.363, residual support = 0.666: T HG LEU 74 - QG2 THR 106 25.000% * 98.3664% (0.30 10.00 0.37 0.68) = 98.366% kept QG1 VAL 99 - QG2 THR 106 25.000% * 0.6163% (0.34 1.00 0.02 0.02) = 0.616% HG2 LYS+ 20 - QG2 THR 106 25.000% * 0.5194% (0.29 1.00 0.02 0.02) = 0.519% HG13 ILE 100 - QG2 THR 106 25.000% * 0.4979% (0.28 1.00 0.02 0.02) = 0.498% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 260 (0.92, -0.11, 21.79 ppm): 17 chemical-shift based assignments, quality = 0.527, support = 0.705, residual support = 1.08: HG LEU 74 - QD1 LEU 43 5.882% * 37.5885% (0.49 1.27 2.42) = 37.589% kept QD1 LEU 17 - QD1 LEU 43 5.882% * 14.6722% (0.36 0.67 0.11) = 14.672% kept QD1 LEU 67 - QD1 LEU 43 5.882% * 14.6244% (0.59 0.41 0.37) = 14.624% kept QG2 VAL 73 - QD1 LEU 43 5.882% * 13.0271% (0.77 0.28 0.02) = 13.027% kept HG13 ILE 68 - QD1 LEU 43 5.882% * 10.4076% (0.65 0.27 0.95) = 10.408% kept HD3 LYS+ 120 - QD1 LEU 43 5.882% * 4.5552% (0.77 0.10 0.02) = 4.555% kept QG2 VAL 99 - QD1 LEU 43 5.882% * 0.9046% (0.75 0.02 0.02) = 0.905% HG2 LYS+ 78 - QD1 LEU 43 5.882% * 0.7847% (0.65 0.02 0.02) = 0.785% QG2 VAL 87 - QD1 LEU 43 5.882% * 0.7489% (0.62 0.02 0.02) = 0.749% QG1 VAL 47 - QD1 LEU 43 5.882% * 0.6339% (0.53 0.02 0.02) = 0.634% QG2 VAL 105 - QD1 LEU 43 5.882% * 0.5944% (0.49 0.02 0.02) = 0.594% QG1 VAL 105 - QD1 LEU 43 5.882% * 0.4029% (0.33 0.02 0.02) = 0.403% QD1 ILE 100 - QD1 LEU 43 5.882% * 0.3372% (0.28 0.02 0.02) = 0.337% QG1 VAL 80 - QD1 LEU 43 5.882% * 0.2444% (0.20 0.02 0.02) = 0.244% HG12 ILE 29 - QD1 LEU 43 5.882% * 0.1716% (0.14 0.02 0.02) = 0.172% QG2 VAL 62 - QD1 LEU 43 5.882% * 0.1512% (0.13 0.02 0.02) = 0.151% QG1 VAL 122 - QD1 LEU 43 5.882% * 0.1512% (0.13 0.02 0.02) = 0.151% Peak 266 (0.70, -0.10, 21.87 ppm): 10 chemical-shift based assignments, quality = 0.883, support = 0.489, residual support = 0.285: HG LEU 67 - QD1 LEU 43 10.000% * 38.2789% (0.96 0.68 0.37) = 38.279% kept HG2 PRO 59 - QD1 LEU 43 10.000% * 26.3898% (0.94 0.48 0.52) = 26.390% kept QD1 ILE 19 - QD1 LEU 43 10.000% * 16.3902% (0.86 0.32 0.02) = 16.390% kept HG12 ILE 19 - QD1 LEU 43 10.000% * 14.9048% (0.76 0.33 0.02) = 14.905% kept HB2 LEU 9 - QD1 LEU 43 10.000% * 1.1058% (0.94 0.02 0.02) = 1.106% kept QG2 VAL 94 - QD1 LEU 43 10.000% * 0.9360% (0.80 0.02 0.02) = 0.936% QG2 ILE 101 - QD1 LEU 43 10.000% * 0.8030% (0.68 0.02 0.02) = 0.803% QG2 ILE 48 - QD1 LEU 43 10.000% * 0.6618% (0.56 0.02 0.02) = 0.662% QG1 VAL 62 - QD1 LEU 43 10.000% * 0.3250% (0.28 0.02 0.02) = 0.325% QG2 VAL 40 - QD1 LEU 43 10.000% * 0.2047% (0.17 0.02 0.02) = 0.205% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 272 (0.48, -0.11, 21.89 ppm): 1 chemical-shift based assignment, quality = 0.754, support = 3.63, residual support = 35.5: O QD2 LEU 43 - QD1 LEU 43 100.000% *100.0000% (0.75 10.0 3.63 35.54) = 100.000% 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): 15 chemical-shift based assignments, quality = 0.159, support = 2.0, residual support = 4.45: HN THR 96 - QG2 THR 95 6.667% * 54.8119% (0.21 2.30 5.25) = 54.812% kept HN THR 96 - QG2 THR 96 6.667% * 24.5095% (0.08 2.64 6.14) = 24.510% kept HN MET 97 - QG2 THR 95 6.667% * 7.5554% (0.14 0.47 0.02) = 7.555% kept HN MET 97 - QG2 THR 96 6.667% * 5.3480% (0.06 0.86 1.23) = 5.348% kept HN LEU 17 - QG2 THR 61 6.667% * 2.3352% (0.08 0.28 0.02) = 2.335% kept HN PHE 21 - QG2 THR 95 6.667% * 1.7933% (0.20 0.08 0.02) = 1.793% kept HN PHE 21 - QG2 THR 61 6.667% * 1.5025% (0.15 0.09 0.02) = 1.502% kept HN ARG+ 22 - QG2 THR 95 6.667% * 0.4899% (0.22 0.02 0.02) = 0.490% HN ARG+ 22 - QG2 THR 61 6.667% * 0.3742% (0.17 0.02 0.02) = 0.374% HN THR 96 - QG2 THR 61 6.667% * 0.3644% (0.16 0.02 0.02) = 0.364% HN MET 97 - QG2 THR 61 6.667% * 0.2443% (0.11 0.02 0.02) = 0.244% HN LEU 17 - QG2 THR 95 6.667% * 0.2216% (0.10 0.02 0.02) = 0.222% HN ARG+ 22 - QG2 THR 96 6.667% * 0.1908% (0.09 0.02 0.02) = 0.191% HN PHE 21 - QG2 THR 96 6.667% * 0.1727% (0.08 0.02 0.02) = 0.173% HN LEU 17 - QG2 THR 96 6.667% * 0.0863% (0.04 0.02 0.02) = 0.086% Peak 284 (8.80, 0.82, 21.52 ppm): 5 chemical-shift based assignments, quality = 0.33, support = 1.41, residual support = 3.22: HN THR 95 - QG1 VAL 94 20.000% * 52.4569% (0.25 2.17 6.01) = 52.457% kept HN LYS+ 60 - QG1 VAL 94 20.000% * 26.3283% (0.38 0.72 0.17) = 26.328% kept HN SER 69 - QG1 VAL 94 20.000% * 18.6258% (0.45 0.43 0.13) = 18.626% kept HN ASN 57 - QG1 VAL 94 20.000% * 1.4107% (0.73 0.02 0.02) = 1.411% kept HN LYS+ 32 - QG1 VAL 94 20.000% * 1.1783% (0.61 0.02 0.02) = 1.178% kept Peak 285 (8.60, 1.42, 21.47 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 1.63, residual support = 3.45: HN THR 39 - QG2 THR 38 25.000% * 60.9577% (0.49 2.19 5.22) = 60.958% kept HN VAL 80 - QG2 THR 38 25.000% * 23.4440% (0.49 0.84 0.74) = 23.444% kept HN VAL 73 - QG2 THR 38 25.000% * 14.7534% (0.37 0.70 0.64) = 14.753% kept HN LYS+ 20 - QG2 THR 38 25.000% * 0.8449% (0.75 0.02 0.02) = 0.845% Peak 286 (8.47, 4.18, 62.80 ppm): 12 chemical-shift based assignments, quality = 0.0881, support = 2.98, residual support = 8.43: O HN LEU 74 - HA VAL 73 8.333% * 87.3986% (0.08 10.0 3.34 9.64) = 87.399% kept HN GLU- 107 - HA VAL 73 8.333% * 5.1343% (0.15 1.0 0.67 0.02) = 5.134% kept HN GLU- 18 - HA VAL 73 8.333% * 2.5679% (0.08 1.0 0.59 0.02) = 2.568% kept HN GLY 92 - HA VAL 73 8.333% * 2.4063% (0.14 1.0 0.32 0.02) = 2.406% kept HN LYS+ 113 - HA VAL 73 8.333% * 1.6952% (0.14 1.0 0.24 0.02) = 1.695% kept HN GLU- 107 - HB2 SER 88 8.333% * 0.1671% (0.16 1.0 0.02 0.02) = 0.167% HN GLY 92 - HB2 SER 88 8.333% * 0.1627% (0.16 1.0 0.02 0.02) = 0.163% HN LYS+ 113 - HB2 SER 88 8.333% * 0.1557% (0.15 1.0 0.02 0.02) = 0.156% HN GLU- 18 - HB2 SER 88 8.333% * 0.0955% (0.09 1.0 0.02 0.02) = 0.095% HN LEU 74 - HB2 SER 88 8.333% * 0.0955% (0.09 1.0 0.02 0.02) = 0.095% HN GLU- 10 - HB2 SER 88 8.333% * 0.0633% (0.06 1.0 0.02 0.02) = 0.063% HN GLU- 10 - HA VAL 73 8.333% * 0.0579% (0.06 1.0 0.02 0.02) = 0.058% Peak 287 (8.23, 4.38, 63.07 ppm): 13 chemical-shift based assignments, quality = 0.473, support = 1.31, residual support = 0.945: HN LYS+ 81 - HA VAL 73 7.692% * 33.8034% (0.70 1.53 1.29) = 33.803% kept HN VAL 94 - HA VAL 73 7.692% * 16.9920% (0.35 1.55 1.03) = 16.992% kept HN THR 106 - HA VAL 73 7.692% * 15.4073% (0.35 1.40 0.78) = 15.407% kept HN VAL 105 - HA VAL 73 7.692% * 14.8934% (0.32 1.47 1.06) = 14.893% kept HN LEU 67 - HA VAL 73 7.692% * 9.0437% (0.70 0.41 0.02) = 9.044% kept HN GLU- 45 - HA VAL 73 7.692% * 4.6575% (0.18 0.83 0.02) = 4.657% kept HN GLN 16 - HA VAL 73 7.692% * 3.1246% (0.13 0.79 1.72) = 3.125% kept HN GLY 58 - HA VAL 73 7.692% * 0.4518% (0.72 0.02 0.02) = 0.452% HN MET 118 - HA VAL 73 7.692% * 0.4478% (0.71 0.02 0.02) = 0.448% HN SER 49 - HA VAL 73 7.692% * 0.4361% (0.69 0.02 0.02) = 0.436% HN GLU- 12 - HA VAL 73 7.692% * 0.4171% (0.66 0.02 0.02) = 0.417% HN ASP- 115 - HA VAL 73 7.692% * 0.1858% (0.29 0.02 0.02) = 0.186% HN ALA 11 - HA VAL 73 7.692% * 0.1395% (0.22 0.02 0.02) = 0.139% 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): 13 chemical-shift based assignments, quality = 0.919, support = 2.02, residual support = 6.94: HN VAL 94 - QG1 VAL 94 7.692% * 54.8818% (0.99 2.95 12.46) = 54.882% kept HN VAL 105 - QG1 VAL 94 7.692% * 23.8118% (0.99 1.28 0.39) = 23.812% kept HN GLU- 45 - QG1 VAL 94 7.692% * 8.0483% (0.89 0.48 0.02) = 8.048% kept HN LYS+ 117 - QG1 VAL 94 7.692% * 6.2320% (0.48 0.69 0.02) = 6.232% kept HN GLY 58 - QG1 VAL 94 7.692% * 2.6868% (0.48 0.30 0.02) = 2.687% kept HN ALA 11 - QG1 VAL 94 7.692% * 1.9635% (0.94 0.11 0.02) = 1.963% kept HN ALA 33 - QG1 VAL 94 7.692% * 1.1359% (0.28 0.22 0.02) = 1.136% kept HN LEU 67 - QG1 VAL 94 7.692% * 0.5368% (0.37 0.08 0.02) = 0.537% HN SER 49 - QG1 VAL 94 7.692% * 0.2411% (0.64 0.02 0.02) = 0.241% HN MET 118 - QG1 VAL 94 7.692% * 0.1532% (0.41 0.02 0.02) = 0.153% HN LYS+ 81 - QG1 VAL 94 7.692% * 0.1399% (0.37 0.02 0.02) = 0.140% HN GLU- 12 - QG1 VAL 94 7.692% * 0.1036% (0.28 0.02 0.02) = 0.104% HN ASN 119 - QG1 VAL 94 7.692% * 0.0653% (0.17 0.02 0.02) = 0.065% Peak 290 (8.08, 0.81, 21.29 ppm): 16 chemical-shift based assignments, quality = 0.282, support = 0.221, residual support = 0.0345: HN HIS+ 5 - QG1 VAL 94 6.250% * 60.6869% (0.33 0.28 0.02) = 60.687% kept HN ASN 15 - QG2 VAL 13 6.250% * 6.0411% (0.02 0.51 0.27) = 6.041% kept HE22 GLN 16 - QG2 VAL 13 6.250% * 5.9316% (0.04 0.23 0.02) = 5.932% kept HN LYS+ 110 - QG1 VAL 94 6.250% * 5.7138% (0.44 0.02 0.02) = 5.714% kept HN CYS 121 - QG1 VAL 94 6.250% * 5.6007% (0.43 0.02 0.02) = 5.601% kept HN VAL 122 - QG1 VAL 94 6.250% * 4.2993% (0.33 0.02 0.02) = 4.299% kept HE22 GLN 16 - QG1 VAL 94 6.250% * 2.5432% (0.20 0.02 0.02) = 2.543% kept HN HIS+ 3 - QG1 VAL 94 6.250% * 1.6462% (0.13 0.02 0.02) = 1.646% kept HN GLY 2 - QG1 VAL 94 6.250% * 1.6462% (0.13 0.02 0.02) = 1.646% kept HN ASN 15 - QG1 VAL 94 6.250% * 1.1717% (0.09 0.02 0.02) = 1.172% kept HN LYS+ 110 - QG2 VAL 13 6.250% * 1.1621% (0.09 0.02 0.02) = 1.162% kept HN CYS 121 - QG2 VAL 13 6.250% * 1.1391% (0.09 0.02 0.02) = 1.139% kept HN VAL 122 - QG2 VAL 13 6.250% * 0.8744% (0.07 0.02 0.02) = 0.874% HN HIS+ 5 - QG2 VAL 13 6.250% * 0.8744% (0.07 0.02 0.02) = 0.874% HN GLY 2 - QG2 VAL 13 6.250% * 0.3348% (0.03 0.02 0.02) = 0.335% HN HIS+ 3 - QG2 VAL 13 6.250% * 0.3348% (0.03 0.02 0.02) = 0.335% Not enough support, support cutoff is 0.35 Peak unassigned. Peak 291 (7.74, 3.81, 62.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 292 (7.33, 1.42, 21.50 ppm): 7 chemical-shift based assignments, quality = 0.626, support = 1.5, residual support = 2.1: HE21 GLN 16 - QG2 THR 38 14.286% * 26.7582% (0.65 1.72 1.97) = 26.758% kept QE PHE 34 - QG2 THR 38 14.286% * 25.2666% (0.67 1.55 2.35) = 25.267% kept HZ PHE 34 - QG2 THR 38 14.286% * 21.1434% (0.67 1.30 2.35) = 21.143% kept QD PHE 34 - QG2 THR 38 14.286% * 20.3592% (0.49 1.72 2.35) = 20.359% kept HZ2 TRP 51 - QG2 THR 38 14.286% * 6.0775% (0.67 0.37 0.02) = 6.077% kept HN VAL 47 - QG2 THR 38 14.286% * 0.2108% (0.44 0.02 0.02) = 0.211% HN ARG+ 84 - QG2 THR 38 14.286% * 0.1845% (0.38 0.02 0.02) = 0.184% Peak 293 (4.99, 4.18, 62.74 ppm): 6 chemical-shift based assignments, quality = 0.0949, support = 1.15, residual support = 0.61: HA ILE 68 - HA VAL 73 16.667% * 94.6235% (0.10 1.22 0.64) = 94.623% kept HA ILE 68 - HA LYS+ 110 16.667% * 1.6831% (0.10 0.02 0.02) = 1.683% kept HA ILE 68 - HB2 SER 88 16.667% * 1.5549% (0.10 0.02 0.02) = 1.555% kept HA PHE 34 - HA LYS+ 110 16.667% * 0.7512% (0.05 0.02 0.02) = 0.751% HA PHE 34 - HB2 SER 88 16.667% * 0.6940% (0.04 0.02 0.02) = 0.694% HA PHE 34 - HA VAL 73 16.667% * 0.6934% (0.04 0.02 0.02) = 0.693% Not enough quality. Peak unassigned. Peak 294 (4.79, 0.83, 21.45 ppm): 6 chemical-shift based assignments, quality = 0.584, support = 1.69, residual support = 7.39: HD3 PRO 52 - QG1 VAL 94 16.667% * 35.7781% (0.13 3.86 20.40) = 35.778% kept HA LYS+ 113 - QG1 VAL 94 16.667% * 34.0604% (0.93 0.53 0.17) = 34.060% kept HA ASP- 115 - QG1 VAL 94 16.667% * 26.0899% (0.75 0.50 0.11) = 26.090% kept HA GLU- 107 - QG1 VAL 94 16.667% * 1.7175% (0.23 0.11 0.02) = 1.718% kept HA PRO 116 - QG1 VAL 94 16.667% * 1.1940% (0.86 0.02 0.02) = 1.194% kept HA ASN 15 - QG1 VAL 94 16.667% * 1.1600% (0.84 0.02 0.02) = 1.160% kept Peak 295 (4.28, 0.82, 21.51 ppm): 16 chemical-shift based assignments, quality = 0.703, support = 1.83, residual support = 10.5: HA PRO 52 - QG1 VAL 94 6.250% * 25.7620% (0.89 1.86 20.40) = 25.762% kept HD3 PRO 52 - QG1 VAL 94 6.250% * 23.9723% (0.40 3.86 20.40) = 23.972% kept HD3 PRO 59 - QG1 VAL 94 6.250% * 16.2624% (0.89 1.17 0.81) = 16.262% kept HA VAL 73 - QG1 VAL 94 6.250% * 12.2513% (0.68 1.15 1.03) = 12.251% kept HA PRO 104 - QG1 VAL 94 6.250% * 5.4607% (0.34 1.04 0.89) = 5.461% kept HA SER 85 - QG1 VAL 94 6.250% * 4.3961% (0.89 0.32 0.54) = 4.396% kept HA ARG+ 84 - QG1 VAL 94 6.250% * 4.0802% (0.80 0.33 0.02) = 4.080% kept HA ALA 91 - QG1 VAL 94 6.250% * 3.4864% (0.92 0.24 0.02) = 3.486% kept HA THR 106 - QG1 VAL 94 6.250% * 2.7396% (0.94 0.19 0.02) = 2.740% kept HA2 GLY 114 - QG1 VAL 94 6.250% * 0.6991% (0.20 0.23 0.02) = 0.699% HA VAL 65 - QG1 VAL 94 6.250% * 0.2583% (0.83 0.02 0.02) = 0.258% HA LEU 90 - QG1 VAL 94 6.250% * 0.2477% (0.80 0.02 0.02) = 0.248% HA GLU- 75 - QG1 VAL 94 6.250% * 0.1506% (0.48 0.02 0.02) = 0.151% HA GLU- 18 - QG1 VAL 94 6.250% * 0.1055% (0.34 0.02 0.02) = 0.106% HA GLU- 56 - QG1 VAL 94 6.250% * 0.0860% (0.28 0.02 0.02) = 0.086% HA ILE 29 - QG1 VAL 94 6.250% * 0.0419% (0.13 0.02 0.02) = 0.042% Peak 297 (4.03, 1.42, 21.49 ppm): 6 chemical-shift based assignments, quality = 0.575, support = 1.45, residual support = 7.07: O T HB THR 38 - QG2 THR 38 16.667% * 58.8915% (0.60 10.0 10.00 1.89 11.58) = 58.891% kept T HA LYS+ 44 - QG2 THR 38 16.667% * 21.6903% (0.66 1.0 10.00 0.68 0.22) = 21.690% kept T HD3 PRO 52 - QG2 THR 38 16.667% * 19.3247% (0.40 1.0 10.00 0.98 1.06) = 19.325% kept HB3 SER 77 - QG2 THR 38 16.667% * 0.0458% (0.47 1.0 1.00 0.02 0.02) = 0.046% HB3 SER 85 - QG2 THR 38 16.667% * 0.0384% (0.39 1.0 1.00 0.02 0.02) = 0.038% HB THR 39 - QG2 THR 38 16.667% * 0.0092% (0.09 1.0 1.00 0.02 5.22) = 0.009% Peak 298 (4.00, 1.08, 21.52 ppm): 32 chemical-shift based assignments, quality = 0.137, support = 1.86, residual support = 9.66: T HD3 PRO 52 - QG2 THR 95 3.125% * 34.7384% (0.16 1.0 10.00 2.52 12.75) = 34.738% kept O HB THR 95 - QG2 THR 95 3.125% * 26.7471% (0.18 10.0 1.00 1.35 10.19) = 26.747% kept T HD3 PRO 52 - QG2 THR 61 3.125% * 21.4975% (0.10 1.0 10.00 1.96 9.87) = 21.498% kept T HD3 PRO 52 - QG2 THR 79 3.125% * 10.2450% (0.07 1.0 10.00 1.38 2.95) = 10.245% kept T HD3 PRO 52 - QG2 THR 96 3.125% * 5.2806% (0.05 1.0 10.00 1.08 1.62) = 5.281% kept HB THR 39 - QG2 THR 95 3.125% * 0.8247% (0.27 1.0 1.00 0.29 0.02) = 0.825% HA LYS+ 44 - QG2 THR 95 3.125% * 0.0573% (0.27 1.0 1.00 0.02 0.02) = 0.057% HB3 HIS+ 5 - QG2 THR 95 3.125% * 0.0571% (0.27 1.0 1.00 0.02 0.02) = 0.057% HB3 SER 77 - QG2 THR 95 3.125% * 0.0536% (0.25 1.0 1.00 0.02 0.02) = 0.054% HA1 GLY 92 - QG2 THR 95 3.125% * 0.0396% (0.18 1.0 1.00 0.02 0.02) = 0.040% HB THR 39 - QG2 THR 61 3.125% * 0.0364% (0.17 1.0 1.00 0.02 0.02) = 0.036% HA LYS+ 44 - QG2 THR 61 3.125% * 0.0362% (0.17 1.0 1.00 0.02 0.02) = 0.036% HB3 HIS+ 5 - QG2 THR 61 3.125% * 0.0361% (0.17 1.0 1.00 0.02 0.02) = 0.036% HB3 SER 77 - QG2 THR 61 3.125% * 0.0339% (0.16 1.0 1.00 0.02 0.02) = 0.034% HA1 GLY 92 - QG2 THR 61 3.125% * 0.0250% (0.12 1.0 1.00 0.02 0.02) = 0.025% HB THR 95 - QG2 THR 61 3.125% * 0.0250% (0.12 1.0 1.00 0.02 0.02) = 0.025% HB THR 39 - QG2 THR 79 3.125% * 0.0245% (0.11 1.0 1.00 0.02 1.43) = 0.025% HA LYS+ 44 - QG2 THR 79 3.125% * 0.0244% (0.11 1.0 1.00 0.02 0.02) = 0.024% HB3 HIS+ 5 - QG2 THR 79 3.125% * 0.0243% (0.11 1.0 1.00 0.02 0.02) = 0.024% HB3 SER 77 - QG2 THR 79 3.125% * 0.0228% (0.11 1.0 1.00 0.02 0.02) = 0.023% HB THR 38 - QG2 THR 95 3.125% * 0.0216% (0.10 1.0 1.00 0.02 0.02) = 0.022% HA1 GLY 92 - QG2 THR 79 3.125% * 0.0169% (0.08 1.0 1.00 0.02 0.02) = 0.017% HB THR 95 - QG2 THR 79 3.125% * 0.0169% (0.08 1.0 1.00 0.02 0.02) = 0.017% HB THR 39 - QG2 THR 96 3.125% * 0.0162% (0.08 1.0 1.00 0.02 0.02) = 0.016% HA LYS+ 44 - QG2 THR 96 3.125% * 0.0162% (0.08 1.0 1.00 0.02 0.02) = 0.016% HB3 HIS+ 5 - QG2 THR 96 3.125% * 0.0161% (0.07 1.0 1.00 0.02 0.02) = 0.016% HB3 SER 77 - QG2 THR 96 3.125% * 0.0151% (0.07 1.0 1.00 0.02 0.02) = 0.015% HB THR 38 - QG2 THR 61 3.125% * 0.0137% (0.06 1.0 1.00 0.02 0.02) = 0.014% HB THR 95 - QG2 THR 96 3.125% * 0.0112% (0.05 1.0 1.00 0.02 5.25) = 0.011% HA1 GLY 92 - QG2 THR 96 3.125% * 0.0112% (0.05 1.0 1.00 0.02 0.02) = 0.011% HB THR 38 - QG2 THR 79 3.125% * 0.0092% (0.04 1.0 1.00 0.02 0.02) = 0.009% HB THR 38 - QG2 THR 96 3.125% * 0.0061% (0.03 1.0 1.00 0.02 0.02) = 0.006% 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): 24 chemical-shift based assignments, quality = 0.0789, support = 2.13, residual support = 10.3: T HD3 PRO 52 - QG2 THR 95 4.167% * 53.7583% (0.10 10.00 2.52 12.75) = 53.758% kept T HD3 PRO 52 - QG2 THR 61 4.167% * 33.9483% (0.06 10.00 1.96 9.87) = 33.948% kept T HD3 PRO 52 - QG2 THR 96 4.167% * 8.7425% (0.03 10.00 1.08 1.62) = 8.743% kept HB VAL 80 - QG2 THR 61 4.167% * 1.5800% (0.12 1.00 0.48 0.02) = 1.580% kept HB VAL 80 - QG2 THR 95 4.167% * 1.3205% (0.18 1.00 0.26 0.02) = 1.320% kept HG2 GLU- 56 - QG2 THR 95 4.167% * 0.0855% (0.15 1.00 0.02 0.02) = 0.085% HG3 GLU- 10 - QG2 THR 95 4.167% * 0.0819% (0.15 1.00 0.02 0.02) = 0.082% HG2 GLU- 56 - QG2 THR 61 4.167% * 0.0552% (0.10 1.00 0.02 0.02) = 0.055% HG3 GLU- 75 - QG2 THR 95 4.167% * 0.0538% (0.10 1.00 0.02 0.02) = 0.054% HG3 GLU- 10 - QG2 THR 61 4.167% * 0.0529% (0.09 1.00 0.02 0.02) = 0.053% HA1 GLY 58 - QG2 THR 95 4.167% * 0.0426% (0.08 1.00 0.02 0.02) = 0.043% HG3 GLU- 75 - QG2 THR 61 4.167% * 0.0347% (0.06 1.00 0.02 0.02) = 0.035% HB3 PRO 52 - QG2 THR 95 4.167% * 0.0316% (0.06 1.00 0.02 12.75) = 0.032% HB VAL 80 - QG2 THR 96 4.167% * 0.0308% (0.05 1.00 0.02 0.02) = 0.031% HA1 GLY 58 - QG2 THR 61 4.167% * 0.0275% (0.05 1.00 0.02 0.02) = 0.027% HG2 GLU- 56 - QG2 THR 96 4.167% * 0.0258% (0.05 1.00 0.02 0.02) = 0.026% HG3 GLU- 10 - QG2 THR 96 4.167% * 0.0247% (0.04 1.00 0.02 0.02) = 0.025% HG3 MET 118 - QG2 THR 95 4.167% * 0.0228% (0.04 1.00 0.02 0.02) = 0.023% HB3 PRO 52 - QG2 THR 61 4.167% * 0.0204% (0.04 1.00 0.02 9.87) = 0.020% HG3 GLU- 75 - QG2 THR 96 4.167% * 0.0163% (0.03 1.00 0.02 0.02) = 0.016% HG3 MET 118 - QG2 THR 61 4.167% * 0.0147% (0.03 1.00 0.02 0.02) = 0.015% HA1 GLY 58 - QG2 THR 96 4.167% * 0.0129% (0.02 1.00 0.02 0.02) = 0.013% HB3 PRO 52 - QG2 THR 96 4.167% * 0.0095% (0.02 1.00 0.02 1.62) = 0.010% HG3 MET 118 - QG2 THR 96 4.167% * 0.0069% (0.01 1.00 0.02 0.02) = 0.007% Peak 301 (2.19, 4.38, 63.05 ppm): 16 chemical-shift based assignments, quality = 0.49, support = 1.88, residual support = 4.52: T HB3 PRO 104 - HA VAL 73 6.250% * 43.6177% (0.67 10.00 1.31 0.96) = 43.618% kept T HD3 PRO 52 - HA VAL 73 6.250% * 36.8228% (0.37 10.00 3.29 10.98) = 36.823% kept T HB3 GLU- 75 - HA VAL 73 6.250% * 5.6946% (0.20 10.00 0.58 0.02) = 5.695% kept T HB2 ASP- 82 - HA VAL 73 6.250% * 4.7717% (0.53 10.00 0.18 0.02) = 4.772% kept HG2 GLN 16 - HA VAL 73 6.250% * 2.6330% (0.64 1.00 0.82 1.72) = 2.633% kept T HG3 GLU- 109 - HA VAL 73 6.250% * 2.2249% (0.17 10.00 0.26 0.02) = 2.225% kept T HG3 GLU- 107 - HA VAL 73 6.250% * 2.2179% (0.10 10.00 0.43 0.02) = 2.218% kept HG2 PRO 104 - HA VAL 73 6.250% * 1.1803% (0.17 1.00 1.39 0.96) = 1.180% kept T HG3 GLU- 54 - HA VAL 73 6.250% * 0.4640% (0.47 10.00 0.02 0.02) = 0.464% T HB2 GLU- 50 - HA VAL 73 6.250% * 0.1180% (0.12 10.00 0.02 0.02) = 0.118% HG2 MET 126 - HA VAL 73 6.250% * 0.0706% (0.71 1.00 0.02 0.02) = 0.071% HB2 LYS+ 113 - HA VAL 73 6.250% * 0.0585% (0.59 1.00 0.02 0.02) = 0.058% HG2 GLN 102 - HA VAL 73 6.250% * 0.0495% (0.50 1.00 0.02 0.02) = 0.049% HG3 GLN 16 - HA VAL 73 6.250% * 0.0315% (0.32 1.00 0.02 1.72) = 0.031% HA1 GLY 58 - HA VAL 73 6.250% * 0.0238% (0.24 1.00 0.02 0.02) = 0.024% HG3 MET 126 - HA VAL 73 6.250% * 0.0213% (0.21 1.00 0.02 0.02) = 0.021% Peak 311 (1.42, 1.42, 21.48 ppm): 1 diagonal assignment: QG2 THR 38 - QG2 THR 38 (0.67) kept Peak 328 (0.92, 4.38, 62.87 ppm): 19 chemical-shift based assignments, quality = 0.911, support = 2.58, residual support = 10.2: O QG2 VAL 73 - HA VAL 73 5.263% * 87.1661% (0.96 10.0 2.63 10.74) = 87.166% kept HG LEU 74 - HA VAL 73 5.263% * 8.1977% (0.59 1.0 3.05 9.64) = 8.198% kept QG1 VAL 105 - HA VAL 73 5.263% * 2.7426% (0.55 1.0 1.11 1.06) = 2.743% kept QD1 LEU 17 - HA VAL 73 5.263% * 1.2905% (0.59 1.0 0.49 0.11) = 1.290% kept HD3 LYS+ 120 - HA VAL 73 5.263% * 0.0872% (0.96 1.0 0.02 0.02) = 0.087% QG2 VAL 99 - HA VAL 73 5.263% * 0.0866% (0.96 1.0 0.02 0.02) = 0.087% HG13 ILE 68 - HA VAL 73 5.263% * 0.0565% (0.62 1.0 0.02 0.64) = 0.057% HG2 LYS+ 78 - HA VAL 73 5.263% * 0.0565% (0.62 1.0 0.02 0.02) = 0.057% QG2 VAL 87 - HA VAL 73 5.263% * 0.0530% (0.59 1.0 0.02 0.02) = 0.053% QD1 LEU 67 - HA VAL 73 5.263% * 0.0495% (0.55 1.0 0.02 0.02) = 0.049% QG1 VAL 47 - HA VAL 73 5.263% * 0.0425% (0.47 1.0 0.02 0.02) = 0.043% QG2 VAL 105 - HA VAL 73 5.263% * 0.0392% (0.43 1.0 0.02 1.06) = 0.039% QD1 ILE 100 - HA VAL 73 5.263% * 0.0263% (0.29 1.0 0.02 0.02) = 0.026% HG12 ILE 29 - HA VAL 73 5.263% * 0.0243% (0.27 1.0 0.02 0.02) = 0.024% QG2 VAL 62 - HA VAL 73 5.263% * 0.0218% (0.24 1.0 0.02 0.02) = 0.022% QG2 ILE 29 - HA VAL 73 5.263% * 0.0173% (0.19 1.0 0.02 0.02) = 0.017% HG12 ILE 68 - HA VAL 73 5.263% * 0.0173% (0.19 1.0 0.02 0.64) = 0.017% QG1 VAL 80 - HA VAL 73 5.263% * 0.0135% (0.15 1.0 0.02 0.15) = 0.013% HG3 LYS+ 63 - HA VAL 73 5.263% * 0.0118% (0.13 1.0 0.02 0.02) = 0.012% 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): 1 diagonal assignment: QG2 VAL 94 - QG2 VAL 94 (0.59) kept Peak 362 (9.09, 4.19, 62.54 ppm): 4 chemical-shift based assignments, quality = 0.0295, support = 0.325, residual support = 0.168: HN LYS+ 66 - HA VAL 73 25.000% * 79.7936% (0.02 0.40 0.21) = 79.794% kept HN LYS+ 66 - HA LYS+ 110 25.000% * 8.8680% (0.06 0.02 0.02) = 8.868% kept HN GLU- 54 - HA LYS+ 110 25.000% * 7.8303% (0.05 0.02 0.02) = 7.830% kept HN GLU- 54 - HA VAL 73 25.000% * 3.5080% (0.02 0.02 0.02) = 3.508% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 363 (8.44, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (8.34, 4.06, 62.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (8.27, 4.13, 62.46 ppm): 18 chemical-shift based assignments, quality = 0.273, support = 2.38, residual support = 5.98: O HN THR 106 - HA VAL 105 5.556% * 70.3790% (0.16 10.0 2.87 8.21) = 70.379% kept HN ASN 89 - HB2 SER 88 5.556% * 19.8587% (0.59 1.0 1.55 0.98) = 19.859% kept HN GLN 16 - HB2 SER 88 5.556% * 8.0068% (0.54 1.0 0.68 0.12) = 8.007% kept HN HIS+ 7 - HB2 SER 88 5.556% * 0.2568% (0.59 1.0 0.02 0.02) = 0.257% HN HIS+ 8 - HB2 SER 88 5.556% * 0.1756% (0.40 1.0 0.02 0.02) = 0.176% HN ASP- 28 - HB2 SER 88 5.556% * 0.1646% (0.38 1.0 0.02 0.02) = 0.165% HN ASP- 115 - HB2 SER 88 5.556% * 0.1537% (0.35 1.0 0.02 0.12) = 0.154% HN ASN 89 - HA VAL 105 5.556% * 0.1368% (0.31 1.0 0.02 0.02) = 0.137% HN HIS+ 7 - HA VAL 105 5.556% * 0.1368% (0.31 1.0 0.02 0.02) = 0.137% HN THR 106 - HB2 SER 88 5.556% * 0.1321% (0.30 1.0 0.02 0.02) = 0.132% HN GLN 16 - HA VAL 105 5.556% * 0.1254% (0.29 1.0 0.02 0.02) = 0.125% HN HIS+ 8 - HA VAL 105 5.556% * 0.0935% (0.21 1.0 0.02 0.02) = 0.094% HN ASP- 28 - HA VAL 105 5.556% * 0.0877% (0.20 1.0 0.02 0.02) = 0.088% HN LEU 9 - HB2 SER 88 5.556% * 0.0838% (0.19 1.0 0.02 0.02) = 0.084% HN ASP- 115 - HA VAL 105 5.556% * 0.0819% (0.19 1.0 0.02 0.02) = 0.082% HN ALA 91 - HB2 SER 88 5.556% * 0.0537% (0.12 1.0 0.02 0.02) = 0.054% HN LEU 9 - HA VAL 105 5.556% * 0.0446% (0.10 1.0 0.02 0.02) = 0.045% HN ALA 91 - HA VAL 105 5.556% * 0.0286% (0.07 1.0 0.02 0.02) = 0.029% Peak 366 (8.07, 4.01, 62.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.80, 4.16, 62.61 ppm): 6 chemical-shift based assignments, quality = 0.438, support = 1.05, residual support = 3.1: HN VAL 87 - HB2 SER 88 16.667% * 71.2947% (0.52 1.24 4.31) = 71.295% kept HE21 GLN 16 - HB2 SER 88 16.667% * 16.6355% (0.18 0.86 0.12) = 16.635% kept HE22 GLN 16 - HB2 SER 88 16.667% * 8.9257% (0.25 0.32 0.12) = 8.926% kept HN ALA 93 - HB2 SER 88 16.667% * 1.2273% (0.56 0.02 0.02) = 1.227% kept HN THR 46 - HB2 SER 88 16.667% * 1.1105% (0.50 0.02 0.02) = 1.110% kept HN LYS+ 55 - HB2 SER 88 16.667% * 0.8064% (0.37 0.02 0.02) = 0.806% Peak 368 (7.58, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 372 (4.33, 0.92, 21.14 ppm): 20 chemical-shift based assignments, quality = 0.342, support = 1.73, residual support = 6.99: HD3 PRO 52 - QG2 VAL 105 5.000% * 42.7441% (0.23 2.91 15.14) = 42.744% kept HA VAL 73 - QG2 VAL 105 5.000% * 37.8360% (0.58 1.01 1.06) = 37.836% kept HD3 PRO 52 - QG2 VAL 87 5.000% * 11.8933% (0.22 0.84 1.00) = 11.893% kept HA LYS+ 117 - QG2 VAL 87 5.000% * 0.7471% (0.10 0.11 0.02) = 0.747% HA VAL 94 - QG2 VAL 105 5.000% * 0.7364% (0.57 0.02 0.39) = 0.736% HA VAL 73 - QG2 VAL 87 5.000% * 0.7235% (0.56 0.02 0.02) = 0.723% HA VAL 94 - QG2 VAL 87 5.000% * 0.7096% (0.55 0.02 0.02) = 0.710% HB THR 61 - QG2 VAL 105 5.000% * 0.6920% (0.53 0.02 0.02) = 0.692% HB THR 61 - QG2 VAL 87 5.000% * 0.6668% (0.51 0.02 0.02) = 0.667% HA PRO 112 - QG2 VAL 105 5.000% * 0.4838% (0.37 0.02 0.02) = 0.484% HA PRO 112 - QG2 VAL 87 5.000% * 0.4662% (0.36 0.02 0.02) = 0.466% HA HIS+ 3 - QG2 VAL 105 5.000% * 0.3576% (0.28 0.02 0.02) = 0.358% HA HIS+ 3 - QG2 VAL 87 5.000% * 0.3446% (0.27 0.02 0.02) = 0.345% HA1 GLY 26 - QG2 VAL 105 5.000% * 0.2721% (0.21 0.02 0.02) = 0.272% HA ILE 29 - QG2 VAL 105 5.000% * 0.2721% (0.21 0.02 0.02) = 0.272% HA1 GLY 26 - QG2 VAL 87 5.000% * 0.2622% (0.20 0.02 0.02) = 0.262% HA ILE 29 - QG2 VAL 87 5.000% * 0.2622% (0.20 0.02 0.02) = 0.262% HA MET 1 - QG2 VAL 105 5.000% * 0.1989% (0.15 0.02 0.02) = 0.199% HA MET 1 - QG2 VAL 87 5.000% * 0.1917% (0.15 0.02 0.02) = 0.192% HA LYS+ 117 - QG2 VAL 105 5.000% * 0.1397% (0.11 0.02 0.02) = 0.140% Peak 374 (4.17, 4.16, 62.60 ppm): 1 diagonal assignment: HB2 SER 88 - HB2 SER 88 (0.12) kept Peak 377 (4.01, 4.00, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 379 (4.01, 0.82, 21.27 ppm): 16 chemical-shift based assignments, quality = 0.235, support = 3.22, residual support = 17.7: T HD3 PRO 52 - QG1 VAL 94 6.250% * 71.5544% (0.28 10.00 3.86 20.40) = 71.554% kept T HD3 PRO 52 - QG2 VAL 13 6.250% * 24.3231% (0.11 10.00 1.80 12.41) = 24.323% kept HA LYS+ 44 - QG1 VAL 94 6.250% * 1.8825% (0.46 1.00 0.32 0.02) = 1.883% kept HB THR 95 - QG1 VAL 94 6.250% * 1.3663% (0.10 1.00 1.02 6.01) = 1.366% kept HA1 GLY 92 - QG1 VAL 94 6.250% * 0.3185% (0.10 1.00 0.24 0.02) = 0.318% HB THR 38 - QG1 VAL 94 6.250% * 0.1046% (0.41 1.00 0.02 0.02) = 0.105% HB3 SER 77 - QG1 VAL 94 6.250% * 0.1002% (0.39 1.00 0.02 0.02) = 0.100% HB THR 39 - QG1 VAL 94 6.250% * 0.0780% (0.30 1.00 0.02 0.02) = 0.078% HB3 HIS+ 5 - QG1 VAL 94 6.250% * 0.0732% (0.28 1.00 0.02 0.02) = 0.073% HA LYS+ 44 - QG2 VAL 13 6.250% * 0.0445% (0.17 1.00 0.02 0.02) = 0.045% HB THR 38 - QG2 VAL 13 6.250% * 0.0395% (0.15 1.00 0.02 0.02) = 0.039% HB3 SER 77 - QG2 VAL 13 6.250% * 0.0378% (0.15 1.00 0.02 0.02) = 0.038% HB THR 39 - QG2 VAL 13 6.250% * 0.0294% (0.11 1.00 0.02 0.02) = 0.029% HB3 HIS+ 5 - QG2 VAL 13 6.250% * 0.0276% (0.11 1.00 0.02 0.02) = 0.028% HB THR 95 - QG2 VAL 13 6.250% * 0.0101% (0.04 1.00 0.02 0.02) = 0.010% HA1 GLY 92 - QG2 VAL 13 6.250% * 0.0101% (0.04 1.00 0.02 0.02) = 0.010% Peak 386 (3.45, 0.70, 21.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (2.13, 4.15, 62.59 ppm): 9 chemical-shift based assignments, quality = 0.321, support = 0.969, residual support = 5.44: T HD3 PRO 52 - HB2 SER 88 11.111% * 94.5645% (0.32 10.00 1.02 5.75) = 94.564% kept HB3 GLU- 75 - HB2 SER 88 11.111% * 3.6477% (0.60 1.00 0.21 0.02) = 3.648% kept HB VAL 47 - HB2 SER 88 11.111% * 0.3911% (0.67 1.00 0.02 0.02) = 0.391% HB2 ASP- 28 - HB2 SER 88 11.111% * 0.3911% (0.67 1.00 0.02 0.02) = 0.391% HG3 GLN 102 - HB2 SER 88 11.111% * 0.3238% (0.55 1.00 0.02 0.02) = 0.324% HB3 LYS+ 78 - HB2 SER 88 11.111% * 0.2229% (0.38 1.00 0.02 0.02) = 0.223% HG3 GLU- 56 - HB2 SER 88 11.111% * 0.1900% (0.32 1.00 0.02 0.02) = 0.190% HB3 LEU 43 - HB2 SER 88 11.111% * 0.1742% (0.30 1.00 0.02 0.02) = 0.174% HA1 GLY 58 - HB2 SER 88 11.111% * 0.0947% (0.16 1.00 0.02 0.02) = 0.095% Peak 390 (2.04, 4.13, 62.49 ppm): 28 chemical-shift based assignments, quality = 0.332, support = 1.48, residual support = 6.27: T HD3 PRO 52 - HB2 SER 88 3.571% * 39.1631% (0.29 10.00 1.02 5.75) = 39.163% kept T HD3 PRO 52 - HA VAL 105 3.571% * 26.4873% (0.10 10.00 3.69 15.14) = 26.487% kept T HB3 LYS+ 110 - HB2 SER 88 3.571% * 24.0806% (0.63 10.00 0.29 0.02) = 24.081% kept HG3 PRO 86 - HB2 SER 88 3.571% * 3.4313% (0.74 1.00 0.35 0.02) = 3.431% kept HG3 ARG+ 53 - HB2 SER 88 3.571% * 2.5789% (0.26 1.00 0.75 0.02) = 2.579% kept HB3 GLU- 75 - HB2 SER 88 3.571% * 1.4313% (0.52 1.00 0.21 0.02) = 1.431% kept T HB2 LYS+ 44 - HB2 SER 88 3.571% * 0.6223% (0.23 10.00 0.02 0.02) = 0.622% T HB3 LYS+ 110 - HA VAL 105 3.571% * 0.5787% (0.22 10.00 0.02 0.02) = 0.579% T HB2 LYS+ 44 - HA VAL 105 3.571% * 0.2139% (0.08 10.00 0.02 0.02) = 0.214% HB3 GLU- 10 - HB2 SER 88 3.571% * 0.1998% (0.75 1.00 0.02 0.02) = 0.200% HB2 GLU- 45 - HB2 SER 88 3.571% * 0.1976% (0.74 1.00 0.02 0.02) = 0.198% HB VAL 62 - HB2 SER 88 3.571% * 0.1946% (0.73 1.00 0.02 0.02) = 0.195% HB3 GLU- 107 - HB2 SER 88 3.571% * 0.1385% (0.52 1.00 0.02 0.02) = 0.138% HB3 GLU- 45 - HB2 SER 88 3.571% * 0.1061% (0.40 1.00 0.02 0.02) = 0.106% HB3 GLU- 10 - HA VAL 105 3.571% * 0.0687% (0.26 1.00 0.02 0.02) = 0.069% HG3 PRO 86 - HA VAL 105 3.571% * 0.0679% (0.26 1.00 0.02 0.02) = 0.068% HB2 GLU- 45 - HA VAL 105 3.571% * 0.0679% (0.26 1.00 0.02 0.02) = 0.068% HB VAL 62 - HA VAL 105 3.571% * 0.0669% (0.25 1.00 0.02 0.02) = 0.067% HB3 GLU- 107 - HA VAL 105 3.571% * 0.0476% (0.18 1.00 0.02 0.02) = 0.048% HB3 GLU- 75 - HA VAL 105 3.571% * 0.0475% (0.18 1.00 0.02 0.02) = 0.047% HB2 PRO 112 - HB2 SER 88 3.571% * 0.0449% (0.17 1.00 0.02 0.02) = 0.045% HB3 GLU- 45 - HA VAL 105 3.571% * 0.0365% (0.14 1.00 0.02 0.02) = 0.036% HB3 PRO 112 - HB2 SER 88 3.571% * 0.0353% (0.13 1.00 0.02 0.02) = 0.035% HG2 PRO 116 - HB2 SER 88 3.571% * 0.0311% (0.12 1.00 0.02 0.13) = 0.031% HG3 ARG+ 53 - HA VAL 105 3.571% * 0.0236% (0.09 1.00 0.02 0.02) = 0.024% HB2 PRO 112 - HA VAL 105 3.571% * 0.0154% (0.06 1.00 0.02 0.02) = 0.015% HB3 PRO 112 - HA VAL 105 3.571% * 0.0121% (0.05 1.00 0.02 0.02) = 0.012% HG2 PRO 116 - HA VAL 105 3.571% * 0.0107% (0.04 1.00 0.02 0.02) = 0.011% Peak 391 (2.05, 0.91, 21.27 ppm): 42 chemical-shift based assignments, quality = 0.219, support = 1.67, residual support = 7.65: T HG3 PRO 86 - QG2 VAL 87 2.381% * 40.0625% (0.31 10.00 1.12 4.47) = 40.063% kept T HD3 PRO 52 - QG2 VAL 105 2.381% * 37.9083% (0.17 10.00 2.91 15.14) = 37.908% kept T HD3 PRO 52 - QG2 VAL 87 2.381% * 11.9050% (0.12 10.00 0.84 1.00) = 11.905% kept T HB3 LYS+ 110 - QG2 VAL 87 2.381% * 6.1416% (0.26 10.00 0.21 0.02) = 6.142% kept T HG3 PRO 86 - QG2 VAL 105 2.381% * 0.9554% (0.42 10.00 0.02 0.02) = 0.955% T HB3 LYS+ 110 - QG2 VAL 105 2.381% * 0.7927% (0.35 10.00 0.02 0.02) = 0.793% HB3 GLU- 107 - QG2 VAL 105 2.381% * 0.4130% (0.28 1.00 0.13 0.02) = 0.413% T HB2 LYS+ 44 - QG2 VAL 105 2.381% * 0.2752% (0.12 10.00 0.02 0.02) = 0.275% T HB2 LYS+ 44 - QG2 VAL 87 2.381% * 0.2057% (0.09 10.00 0.02 0.02) = 0.206% T HD3 PRO 52 - QG2 VAL 122 2.381% * 0.1436% (0.06 10.00 0.02 0.02) = 0.144% HB3 GLU- 10 - QG2 VAL 105 2.381% * 0.0988% (0.43 1.00 0.02 0.02) = 0.099% HB2 GLU- 45 - QG2 VAL 105 2.381% * 0.0981% (0.43 1.00 0.02 0.02) = 0.098% HB VAL 62 - QG2 VAL 105 2.381% * 0.0936% (0.41 1.00 0.02 0.02) = 0.094% HB3 GLU- 10 - QG2 VAL 87 2.381% * 0.0738% (0.32 1.00 0.02 0.02) = 0.074% HB2 GLU- 45 - QG2 VAL 87 2.381% * 0.0733% (0.32 1.00 0.02 0.02) = 0.073% HB VAL 62 - QG2 VAL 87 2.381% * 0.0700% (0.31 1.00 0.02 0.02) = 0.070% HB3 GLU- 75 - QG2 VAL 105 2.381% * 0.0689% (0.30 1.00 0.02 0.02) = 0.069% HB3 GLU- 75 - QG2 VAL 87 2.381% * 0.0514% (0.23 1.00 0.02 0.02) = 0.051% HB3 GLU- 45 - QG2 VAL 105 2.381% * 0.0482% (0.21 1.00 0.02 0.02) = 0.048% HB3 GLU- 107 - QG2 VAL 87 2.381% * 0.0479% (0.21 1.00 0.02 0.02) = 0.048% HB3 GLU- 10 - QG2 VAL 122 2.381% * 0.0374% (0.16 1.00 0.02 0.02) = 0.037% HB2 GLU- 45 - QG2 VAL 122 2.381% * 0.0372% (0.16 1.00 0.02 0.02) = 0.037% HG3 ARG+ 53 - QG2 VAL 105 2.381% * 0.0372% (0.16 1.00 0.02 0.02) = 0.037% HG3 PRO 86 - QG2 VAL 122 2.381% * 0.0362% (0.16 1.00 0.02 0.02) = 0.036% HB3 GLU- 45 - QG2 VAL 87 2.381% * 0.0360% (0.16 1.00 0.02 0.02) = 0.036% HB VAL 62 - QG2 VAL 122 2.381% * 0.0355% (0.16 1.00 0.02 0.02) = 0.035% HB3 LYS+ 110 - QG2 VAL 122 2.381% * 0.0300% (0.13 1.00 0.02 0.02) = 0.030% HG3 ARG+ 53 - QG2 VAL 87 2.381% * 0.0278% (0.12 1.00 0.02 0.02) = 0.028% HB3 GLU- 75 - QG2 VAL 122 2.381% * 0.0261% (0.11 1.00 0.02 0.02) = 0.026% HB3 GLU- 107 - QG2 VAL 122 2.381% * 0.0243% (0.11 1.00 0.02 0.02) = 0.024% HB2 PRO 112 - QG2 VAL 105 2.381% * 0.0196% (0.09 1.00 0.02 0.02) = 0.020% HB3 GLU- 45 - QG2 VAL 122 2.381% * 0.0183% (0.08 1.00 0.02 0.02) = 0.018% HB3 PRO 112 - QG2 VAL 105 2.381% * 0.0153% (0.07 1.00 0.02 0.02) = 0.015% HB2 PRO 112 - QG2 VAL 87 2.381% * 0.0146% (0.06 1.00 0.02 0.02) = 0.015% HG3 ARG+ 53 - QG2 VAL 122 2.381% * 0.0141% (0.06 1.00 0.02 0.02) = 0.014% HG2 PRO 116 - QG2 VAL 105 2.381% * 0.0134% (0.06 1.00 0.02 0.02) = 0.013% HB3 PRO 112 - QG2 VAL 87 2.381% * 0.0114% (0.05 1.00 0.02 0.02) = 0.011% HB2 LYS+ 44 - QG2 VAL 122 2.381% * 0.0104% (0.05 1.00 0.02 0.02) = 0.010% HG2 PRO 116 - QG2 VAL 87 2.381% * 0.0100% (0.04 1.00 0.02 0.02) = 0.010% HB2 PRO 112 - QG2 VAL 122 2.381% * 0.0074% (0.03 1.00 0.02 0.02) = 0.007% HB3 PRO 112 - QG2 VAL 122 2.381% * 0.0058% (0.03 1.00 0.02 0.02) = 0.006% HG2 PRO 116 - QG2 VAL 122 2.381% * 0.0051% (0.02 1.00 0.02 0.02) = 0.005% Peak 392 (2.02, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 393 (1.98, 4.18, 62.64 ppm): 24 chemical-shift based assignments, quality = 0.0593, support = 1.61, residual support = 5.85: T HD3 PRO 52 - HB2 SER 88 4.167% * 46.5784% (0.07 10.00 1.02 5.75) = 46.578% kept T HD3 PRO 52 - HA VAL 73 4.167% * 28.0254% (0.02 10.00 3.29 10.98) = 28.025% kept HB2 LYS+ 108 - HB2 SER 88 4.167% * 5.7555% (0.21 1.00 0.44 0.02) = 5.755% kept HG3 PRO 104 - HA VAL 73 4.167% * 5.1316% (0.05 1.00 1.57 0.96) = 5.132% kept HB2 LYS+ 108 - HA VAL 73 4.167% * 3.9148% (0.06 1.00 0.98 0.43) = 3.915% kept T HB3 GLU- 75 - HA VAL 73 4.167% * 3.5709% (0.01 10.00 0.58 0.02) = 3.571% kept HB3 GLU- 109 - HB2 SER 88 4.167% * 3.0077% (0.06 1.00 0.73 0.11) = 3.008% kept HB VAL 105 - HA VAL 73 4.167% * 1.6730% (0.02 1.00 1.64 1.06) = 1.673% kept T HB VAL 105 - HB2 SER 88 4.167% * 0.6662% (0.05 10.00 0.02 0.02) = 0.666% HB3 GLU- 75 - HB2 SER 88 4.167% * 0.4153% (0.03 1.00 0.21 0.02) = 0.415% HB3 GLU- 109 - HA VAL 73 4.167% * 0.3293% (0.02 1.00 0.26 0.02) = 0.329% T HB2 HIS+ 14 - HA VAL 73 4.167% * 0.2271% (0.02 10.00 0.02 0.02) = 0.227% HG3 PRO 104 - HB2 SER 88 4.167% * 0.2139% (0.17 1.00 0.02 0.02) = 0.214% HG2 PRO 86 - HB2 SER 88 4.167% * 0.0911% (0.07 1.00 0.02 0.02) = 0.091% HB2 HIS+ 14 - HB2 SER 88 4.167% * 0.0743% (0.06 1.00 0.02 0.02) = 0.074% HB VAL 122 - HB2 SER 88 4.167% * 0.0743% (0.06 1.00 0.02 0.02) = 0.074% HB VAL 13 - HB2 SER 88 4.167% * 0.0595% (0.05 1.00 0.02 0.02) = 0.059% HG3 PRO 116 - HB2 SER 88 4.167% * 0.0529% (0.04 1.00 0.02 0.13) = 0.053% HG2 GLU- 64 - HB2 SER 88 4.167% * 0.0412% (0.03 1.00 0.02 0.02) = 0.041% HG2 PRO 86 - HA VAL 73 4.167% * 0.0279% (0.02 1.00 0.02 0.02) = 0.028% HB VAL 122 - HA VAL 73 4.167% * 0.0227% (0.02 1.00 0.02 0.02) = 0.023% HB VAL 13 - HA VAL 73 4.167% * 0.0182% (0.01 1.00 0.02 0.02) = 0.018% HG3 PRO 116 - HA VAL 73 4.167% * 0.0162% (0.01 1.00 0.02 0.02) = 0.016% HG2 GLU- 64 - HA VAL 73 4.167% * 0.0126% (0.01 1.00 0.02 0.02) = 0.013% Peak 394 (1.97, 4.00, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 396 (1.64, 4.15, 62.61 ppm): 14 chemical-shift based assignments, quality = 0.417, support = 0.533, residual support = 1.01: HB ILE 100 - HB2 SER 88 7.143% * 31.9753% (0.52 0.63 0.98) = 31.975% kept HD2 LYS+ 120 - HB2 SER 88 7.143% * 17.8473% (0.62 0.30 0.02) = 17.847% kept HG12 ILE 101 - HB2 SER 88 7.143% * 16.6262% (0.54 0.31 0.02) = 16.626% kept HD3 PRO 52 - HB2 SER 88 7.143% * 11.9514% (0.12 1.02 5.75) = 11.951% kept HG2 LYS+ 110 - HB2 SER 88 7.143% * 8.2109% (0.12 0.67 0.02) = 8.211% kept HG3 LYS+ 110 - HB2 SER 88 7.143% * 7.2340% (0.11 0.67 0.02) = 7.234% kept HG LEU 23 - HB2 SER 88 7.143% * 1.1636% (0.60 0.02 0.02) = 1.164% kept HB2 LEU 67 - HB2 SER 88 7.143% * 1.0646% (0.54 0.02 0.02) = 1.065% kept HB3 ARG+ 22 - HB2 SER 88 7.143% * 1.0116% (0.52 0.02 0.02) = 1.012% kept HB3 MET 97 - HB2 SER 88 7.143% * 0.9012% (0.46 0.02 0.02) = 0.901% HG3 LYS+ 78 - HB2 SER 88 7.143% * 0.6246% (0.32 0.02 0.02) = 0.625% HB2 HIS+ 8 - HB2 SER 88 7.143% * 0.5727% (0.29 0.02 0.02) = 0.573% HG3 ARG+ 84 - HB2 SER 88 7.143% * 0.5727% (0.29 0.02 0.02) = 0.573% HD3 LYS+ 66 - HB2 SER 88 7.143% * 0.2440% (0.12 0.02 0.02) = 0.244% Peak 409 (0.92, 4.16, 62.64 ppm): 18 chemical-shift based assignments, quality = 0.353, support = 1.21, residual support = 1.85: QG2 VAL 87 - HB2 SER 88 5.556% * 39.6210% (0.26 2.25 4.31) = 39.621% kept QG2 VAL 99 - HB2 SER 88 5.556% * 18.8222% (0.56 0.48 0.02) = 18.822% kept QD1 ILE 100 - HB2 SER 88 5.556% * 13.2444% (0.15 1.29 0.98) = 13.244% kept HD3 LYS+ 120 - HB2 SER 88 5.556% * 11.3653% (0.56 0.29 0.02) = 11.365% kept QD1 LEU 17 - HB2 SER 88 5.556% * 8.1584% (0.43 0.27 0.02) = 8.158% kept QG2 VAL 73 - HB2 SER 88 5.556% * 4.8419% (0.56 0.13 0.02) = 4.842% kept QG1 VAL 105 - HB2 SER 88 5.556% * 0.5716% (0.41 0.02 0.02) = 0.572% HG LEU 74 - HB2 SER 88 5.556% * 0.4934% (0.36 0.02 0.02) = 0.493% HG2 LYS+ 78 - HB2 SER 88 5.556% * 0.3832% (0.28 0.02 0.02) = 0.383% HG13 ILE 68 - HB2 SER 88 5.556% * 0.3832% (0.28 0.02 0.02) = 0.383% HG12 ILE 29 - HB2 SER 88 5.556% * 0.3236% (0.23 0.02 0.02) = 0.324% QD1 LEU 67 - HB2 SER 88 5.556% * 0.3236% (0.23 0.02 0.02) = 0.324% QG2 VAL 62 - HB2 SER 88 5.556% * 0.2955% (0.21 0.02 0.02) = 0.295% QG1 VAL 47 - HB2 SER 88 5.556% * 0.2685% (0.19 0.02 0.02) = 0.269% QG2 ILE 29 - HB2 SER 88 5.556% * 0.2430% (0.18 0.02 0.02) = 0.243% HG12 ILE 68 - HB2 SER 88 5.556% * 0.2430% (0.18 0.02 0.02) = 0.243% QG2 VAL 105 - HB2 SER 88 5.556% * 0.2430% (0.18 0.02 0.02) = 0.243% HG3 LYS+ 63 - HB2 SER 88 5.556% * 0.1753% (0.13 0.02 0.02) = 0.175% 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): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.11) kept QG2 VAL 105 - QG2 VAL 105 (0.09) kept Peak 424 (0.85, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (0.73, 4.19, 62.61 ppm): 24 chemical-shift based assignments, quality = 0.0415, support = 1.0, residual support = 2.14: HG LEU 74 - HA VAL 73 4.167% * 20.3098% (0.01 3.05 9.64) = 20.310% kept QG2 ILE 101 - HA VAL 73 4.167% * 18.3980% (0.03 1.02 0.39) = 18.398% kept HG3 LYS+ 66 - HA VAL 73 4.167% * 15.4116% (0.05 0.50 0.21) = 15.412% kept QG2 ILE 48 - HA VAL 73 4.167% * 11.7223% (0.04 0.52 0.18) = 11.722% kept QD1 LEU 9 - HA VAL 73 4.167% * 11.0469% (0.06 0.31 0.02) = 11.047% kept QD1 ILE 68 - HA VAL 73 4.167% * 8.4855% (0.06 0.21 0.64) = 8.485% kept QD1 ILE 68 - HA LYS+ 110 4.167% * 1.5269% (0.12 0.02 0.02) = 1.527% kept HG2 LYS+ 120 - HA LYS+ 110 4.167% * 1.5269% (0.12 0.02 0.02) = 1.527% kept QD2 LEU 9 - HA LYS+ 110 4.167% * 1.5269% (0.12 0.02 0.02) = 1.527% kept QG2 VAL 40 - HA LYS+ 110 4.167% * 1.4867% (0.12 0.02 0.02) = 1.487% kept QD1 LEU 9 - HA LYS+ 110 4.167% * 1.3816% (0.11 0.02 0.02) = 1.382% kept HG3 LYS+ 66 - HA LYS+ 110 4.167% * 1.1773% (0.10 0.02 0.02) = 1.177% kept QG2 ILE 48 - HA LYS+ 110 4.167% * 0.8722% (0.07 0.02 0.02) = 0.872% QD2 LEU 9 - HA VAL 73 4.167% * 0.7952% (0.06 0.02 0.02) = 0.795% HG2 LYS+ 120 - HA VAL 73 4.167% * 0.7952% (0.06 0.02 0.02) = 0.795% QG2 VAL 40 - HA VAL 73 4.167% * 0.7742% (0.06 0.02 0.02) = 0.774% QG2 ILE 101 - HA LYS+ 110 4.167% * 0.6907% (0.06 0.02 0.02) = 0.691% HG LEU 67 - HA VAL 73 4.167% * 0.6193% (0.01 0.09 0.02) = 0.619% HG2 PRO 59 - HA LYS+ 110 4.167% * 0.3049% (0.02 0.02 0.02) = 0.305% HB2 LEU 9 - HA LYS+ 110 4.167% * 0.3049% (0.02 0.02 0.02) = 0.305% HG LEU 67 - HA LYS+ 110 4.167% * 0.2698% (0.02 0.02 0.02) = 0.270% HG LEU 74 - HA LYS+ 110 4.167% * 0.2557% (0.02 0.02 0.02) = 0.256% HB2 LEU 9 - HA VAL 73 4.167% * 0.1588% (0.01 0.02 0.02) = 0.159% HG2 PRO 59 - HA VAL 73 4.167% * 0.1588% (0.01 0.02 0.02) = 0.159% Not enough quality. Peak unassigned. Peak 427 (0.55, 4.19, 62.60 ppm): 4 chemical-shift based assignments, quality = 0.0521, support = 0.429, residual support = 0.354: T QD1 ILE 101 - HA VAL 73 25.000% * 89.6854% (0.05 10.00 0.48 0.39) = 89.685% kept T QD1 ILE 101 - HA LYS+ 110 25.000% * 9.0931% (0.11 10.00 0.02 0.02) = 9.093% kept HG13 ILE 101 - HA LYS+ 110 25.000% * 0.8640% (0.11 1.00 0.02 0.02) = 0.864% HG13 ILE 101 - HA VAL 73 25.000% * 0.3575% (0.04 1.00 0.02 0.39) = 0.358% Not enough quality. Peak unassigned. Peak 439 (8.23, 0.92, 20.86 ppm): 24 chemical-shift based assignments, quality = 0.172, support = 2.23, residual support = 6.93: HN VAL 105 - QG2 VAL 105 4.167% * 44.0847% (0.22 2.70 10.08) = 44.085% kept HN THR 106 - QG2 VAL 105 4.167% * 30.1727% (0.12 3.29 8.21) = 30.173% kept HN LEU 67 - QG2 VAL 105 4.167% * 5.7813% (0.33 0.24 0.02) = 5.781% kept HN ASP- 115 - QG2 VAL 87 4.167% * 4.9025% (0.15 0.43 0.13) = 4.902% kept HN ALA 11 - QG2 VAL 87 4.167% * 3.7468% (0.25 0.20 0.02) = 3.747% kept HN ASP- 115 - QG2 VAL 105 4.167% * 1.9487% (0.10 0.26 0.02) = 1.949% kept HN SER 49 - QG2 VAL 87 4.167% * 0.8192% (0.55 0.02 0.02) = 0.819% HN GLY 58 - QG2 VAL 87 4.167% * 0.7906% (0.53 0.02 0.02) = 0.791% HN MET 118 - QG2 VAL 87 4.167% * 0.7562% (0.51 0.02 0.02) = 0.756% HN LYS+ 81 - QG2 VAL 87 4.167% * 0.7347% (0.50 0.02 0.02) = 0.735% HN LEU 67 - QG2 VAL 87 4.167% * 0.7347% (0.50 0.02 0.02) = 0.735% HN GLU- 12 - QG2 VAL 87 4.167% * 0.6559% (0.44 0.02 0.02) = 0.656% HN SER 49 - QG2 VAL 105 4.167% * 0.5380% (0.36 0.02 0.02) = 0.538% HN VAL 94 - QG2 VAL 87 4.167% * 0.5299% (0.36 0.02 0.02) = 0.530% HN GLY 58 - QG2 VAL 105 4.167% * 0.5192% (0.35 0.02 0.02) = 0.519% HN VAL 105 - QG2 VAL 87 4.167% * 0.4969% (0.33 0.02 0.02) = 0.497% HN MET 118 - QG2 VAL 105 4.167% * 0.4967% (0.33 0.02 0.02) = 0.497% HN LYS+ 81 - QG2 VAL 105 4.167% * 0.4825% (0.33 0.02 0.02) = 0.483% HN GLU- 12 - QG2 VAL 105 4.167% * 0.4308% (0.29 0.02 0.02) = 0.431% HN VAL 94 - QG2 VAL 105 4.167% * 0.3480% (0.23 0.02 0.39) = 0.348% HN GLU- 45 - QG2 VAL 87 4.167% * 0.3074% (0.21 0.02 0.02) = 0.307% HN THR 106 - QG2 VAL 87 4.167% * 0.2794% (0.19 0.02 0.02) = 0.279% HN ALA 11 - QG2 VAL 105 4.167% * 0.2412% (0.16 0.02 0.02) = 0.241% HN GLU- 45 - QG2 VAL 105 4.167% * 0.2019% (0.14 0.02 0.02) = 0.202% Peak 440 (4.80, 0.91, 20.89 ppm): 14 chemical-shift based assignments, quality = 0.298, support = 0.964, residual support = 2.96: HA ASP- 115 - QG2 VAL 87 7.143% * 19.1887% (0.37 0.70 0.13) = 19.189% kept HD3 PRO 52 - QG2 VAL 105 7.143% * 18.8446% (0.09 2.91 15.14) = 18.845% kept HA ASN 15 - QG2 VAL 105 7.143% * 17.0634% (0.35 0.65 0.02) = 17.063% kept HA ASN 15 - QG2 VAL 87 7.143% * 12.2788% (0.46 0.35 0.02) = 12.279% kept HA MET 97 - QG2 VAL 87 7.143% * 7.5356% (0.18 0.55 0.02) = 7.536% kept HD3 PRO 52 - QG2 VAL 87 7.143% * 7.2284% (0.11 0.84 1.00) = 7.228% kept HA PRO 116 - QG2 VAL 87 7.143% * 6.8904% (0.49 0.19 0.02) = 6.890% kept HA GLU- 107 - QG2 VAL 87 7.143% * 4.6300% (0.46 0.13 0.02) = 4.630% kept HA GLU- 107 - QG2 VAL 105 7.143% * 3.3679% (0.35 0.13 0.02) = 3.368% kept HA LYS+ 113 - QG2 VAL 87 7.143% * 1.0234% (0.68 0.02 0.02) = 1.023% kept HA LYS+ 113 - QG2 VAL 105 7.143% * 0.7704% (0.51 0.02 0.02) = 0.770% HA PRO 116 - QG2 VAL 105 7.143% * 0.5594% (0.37 0.02 0.02) = 0.559% HA ASP- 115 - QG2 VAL 105 7.143% * 0.4135% (0.27 0.02 0.02) = 0.414% HA MET 97 - QG2 VAL 105 7.143% * 0.2053% (0.14 0.02 0.02) = 0.205% Peak 442 (4.13, 0.92, 21.03 ppm): 16 chemical-shift based assignments, quality = 0.462, support = 2.17, residual support = 6.85: T HB2 SER 88 - QG2 VAL 87 6.250% * 54.4365% (0.59 10.00 2.25 4.31) = 54.436% kept T HD3 PRO 52 - QG2 VAL 105 6.250% * 28.0151% (0.30 10.00 2.91 15.14) = 28.015% kept T HD3 PRO 52 - QG2 VAL 87 6.250% * 13.7927% (0.36 10.00 0.84 1.00) = 13.793% kept HB THR 106 - QG2 VAL 105 6.250% * 1.5855% (0.32 1.00 1.08 8.21) = 1.586% kept T HB2 SER 88 - QG2 VAL 105 6.250% * 0.4647% (0.51 10.00 0.02 0.02) = 0.465% HA ARG+ 53 - QG2 VAL 105 6.250% * 0.4393% (0.39 1.00 0.24 0.02) = 0.439% HA ARG+ 53 - QG2 VAL 87 6.250% * 0.3397% (0.46 1.00 0.16 0.02) = 0.340% T HA LYS+ 44 - QG2 VAL 87 6.250% * 0.3327% (0.36 10.00 0.02 0.02) = 0.333% T HA LYS+ 44 - QG2 VAL 105 6.250% * 0.2840% (0.31 10.00 0.02 0.02) = 0.284% HD2 PRO 59 - QG2 VAL 87 6.250% * 0.0646% (0.70 1.00 0.02 0.02) = 0.065% HA2 GLY 71 - QG2 VAL 87 6.250% * 0.0639% (0.69 1.00 0.02 0.02) = 0.064% HD2 PRO 59 - QG2 VAL 105 6.250% * 0.0551% (0.60 1.00 0.02 0.02) = 0.055% HA2 GLY 71 - QG2 VAL 105 6.250% * 0.0545% (0.59 1.00 0.02 0.02) = 0.055% HB THR 106 - QG2 VAL 87 6.250% * 0.0343% (0.37 1.00 0.02 0.02) = 0.034% HA THR 46 - QG2 VAL 87 6.250% * 0.0201% (0.22 1.00 0.02 0.02) = 0.020% HA THR 46 - QG2 VAL 105 6.250% * 0.0172% (0.19 1.00 0.02 0.02) = 0.017% Peak 445 (4.02, 0.83, 20.87 ppm): 7 chemical-shift based assignments, quality = 0.442, support = 1.79, residual support = 12.3: T HD3 PRO 52 - QG2 VAL 13 14.286% * 99.3231% (0.44 10.00 1.80 12.41) = 99.323% kept HB THR 38 - QG2 VAL 13 14.286% * 0.1876% (0.76 1.00 0.02 0.02) = 0.188% HA LYS+ 44 - QG2 VAL 13 14.286% * 0.1807% (0.73 1.00 0.02 0.02) = 0.181% HB3 SER 77 - QG2 VAL 13 14.286% * 0.1403% (0.57 1.00 0.02 0.02) = 0.140% HB3 SER 85 - QG2 VAL 13 14.286% * 0.0580% (0.23 1.00 0.02 0.02) = 0.058% HB THR 39 - QG2 VAL 13 14.286% * 0.0580% (0.23 1.00 0.02 0.02) = 0.058% HB3 HIS+ 5 - QG2 VAL 13 14.286% * 0.0523% (0.21 1.00 0.02 0.02) = 0.052% Peak 518 (8.47, 4.31, 61.93 ppm): 18 chemical-shift based assignments, quality = 0.277, support = 1.57, residual support = 2.93: O HN GLU- 107 - HA THR 106 5.556% * 94.6765% (0.28 10.0 1.64 3.09) = 94.677% kept HN LYS+ 113 - HA VAL 94 5.556% * 1.9848% (0.26 1.0 0.38 0.17) = 1.985% kept HN GLY 92 - HA VAL 94 5.556% * 1.7417% (0.27 1.0 0.32 0.02) = 1.742% kept HN GLU- 107 - HA ILE 29 5.556% * 0.2072% (0.51 1.0 0.02 0.02) = 0.207% HN GLY 92 - HA ILE 29 5.556% * 0.2018% (0.49 1.0 0.02 0.02) = 0.202% HN LYS+ 113 - HA ILE 29 5.556% * 0.1930% (0.47 1.0 0.02 0.02) = 0.193% HN LEU 74 - HA ILE 29 5.556% * 0.1184% (0.29 1.0 0.02 0.20) = 0.118% HN GLU- 18 - HA ILE 29 5.556% * 0.1184% (0.29 1.0 0.02 0.02) = 0.118% HN GLU- 107 - HA VAL 94 5.556% * 0.1127% (0.28 1.0 0.02 0.02) = 0.113% HN GLY 92 - HA THR 106 5.556% * 0.1124% (0.27 1.0 0.02 0.02) = 0.112% HN LYS+ 113 - HA THR 106 5.556% * 0.1075% (0.26 1.0 0.02 0.02) = 0.108% HN GLU- 10 - HA ILE 29 5.556% * 0.0785% (0.19 1.0 0.02 0.02) = 0.078% HN GLU- 18 - HA THR 106 5.556% * 0.0659% (0.16 1.0 0.02 0.02) = 0.066% HN LEU 74 - HA THR 106 5.556% * 0.0659% (0.16 1.0 0.02 0.68) = 0.066% HN GLU- 18 - HA VAL 94 5.556% * 0.0644% (0.16 1.0 0.02 0.02) = 0.064% HN LEU 74 - HA VAL 94 5.556% * 0.0644% (0.16 1.0 0.02 0.28) = 0.064% HN GLU- 10 - HA THR 106 5.556% * 0.0437% (0.11 1.0 0.02 0.02) = 0.044% HN GLU- 10 - HA VAL 94 5.556% * 0.0427% (0.10 1.0 0.02 0.02) = 0.043% Peak 519 (8.25, 4.31, 61.89 ppm): 33 chemical-shift based assignments, quality = 0.21, support = 2.51, residual support = 12.5: O HN THR 106 - HA THR 106 3.030% * 96.6593% (0.22 10.0 2.59 12.91) = 96.659% kept HN HIS+ 7 - HA THR 106 3.030% * 0.5893% (0.13 1.0 0.20 0.02) = 0.589% HN LEU 67 - HA THR 106 3.030% * 0.2538% (0.15 1.0 0.08 0.34) = 0.254% HN THR 106 - HA ILE 29 3.030% * 0.1690% (0.38 1.0 0.02 0.02) = 0.169% HN ASP- 115 - HA ILE 29 3.030% * 0.1645% (0.37 1.0 0.02 0.02) = 0.165% HN GLU- 12 - HA ILE 29 3.030% * 0.1365% (0.31 1.0 0.02 0.02) = 0.136% HN GLN 16 - HA ILE 29 3.030% * 0.1238% (0.28 1.0 0.02 2.62) = 0.124% HN LEU 67 - HA ILE 29 3.030% * 0.1171% (0.26 1.0 0.02 0.02) = 0.117% HN LYS+ 81 - HA ILE 29 3.030% * 0.1171% (0.26 1.0 0.02 0.02) = 0.117% HN MET 118 - HA ILE 29 3.030% * 0.1103% (0.25 1.0 0.02 0.02) = 0.110% HN HIS+ 7 - HA ILE 29 3.030% * 0.1034% (0.23 1.0 0.02 0.02) = 0.103% HN THR 106 - HA VAL 94 3.030% * 0.1019% (0.23 1.0 0.02 0.02) = 0.102% HN ASP- 115 - HA VAL 94 3.030% * 0.0992% (0.22 1.0 0.02 0.11) = 0.099% HN GLY 58 - HA ILE 29 3.030% * 0.0965% (0.22 1.0 0.02 0.02) = 0.097% HN ASP- 115 - HA THR 106 3.030% * 0.0941% (0.21 1.0 0.02 0.02) = 0.094% HN GLU- 12 - HA VAL 94 3.030% * 0.0823% (0.19 1.0 0.02 0.02) = 0.082% HN GLU- 12 - HA THR 106 3.030% * 0.0781% (0.18 1.0 0.02 0.02) = 0.078% HN GLN 16 - HA VAL 94 3.030% * 0.0746% (0.17 1.0 0.02 0.02) = 0.075% HN GLN 16 - HA THR 106 3.030% * 0.0708% (0.16 1.0 0.02 0.02) = 0.071% HN LYS+ 81 - HA VAL 94 3.030% * 0.0706% (0.16 1.0 0.02 0.02) = 0.071% HN LEU 67 - HA VAL 94 3.030% * 0.0706% (0.16 1.0 0.02 0.02) = 0.071% HN SER 49 - HA ILE 29 3.030% * 0.0701% (0.16 1.0 0.02 0.02) = 0.070% HN LYS+ 81 - HA THR 106 3.030% * 0.0670% (0.15 1.0 0.02 0.02) = 0.067% HN MET 118 - HA VAL 94 3.030% * 0.0665% (0.15 1.0 0.02 0.02) = 0.066% HN MET 118 - HA THR 106 3.030% * 0.0631% (0.14 1.0 0.02 0.02) = 0.063% HN HIS+ 7 - HA VAL 94 3.030% * 0.0623% (0.14 1.0 0.02 0.02) = 0.062% HN GLY 58 - HA VAL 94 3.030% * 0.0582% (0.13 1.0 0.02 0.02) = 0.058% HN GLY 58 - HA THR 106 3.030% * 0.0552% (0.12 1.0 0.02 0.02) = 0.055% HN ASN 89 - HA ILE 29 3.030% * 0.0425% (0.10 1.0 0.02 0.02) = 0.043% HN SER 49 - HA VAL 94 3.030% * 0.0423% (0.10 1.0 0.02 0.02) = 0.042% HN SER 49 - HA THR 106 3.030% * 0.0401% (0.09 1.0 0.02 0.02) = 0.040% HN ASN 89 - HA VAL 94 3.030% * 0.0256% (0.06 1.0 0.02 0.02) = 0.026% HN ASN 89 - HA THR 106 3.030% * 0.0243% (0.05 1.0 0.02 0.02) = 0.024% Peak 520 (8.07, 0.84, 20.68 ppm): 6 chemical-shift based assignments, quality = 0.207, support = 0.38, residual support = 0.179: HN ASN 15 - QG2 VAL 13 16.667% * 63.9043% (0.21 0.51 0.27) = 63.904% kept HE22 GLN 16 - QG2 VAL 13 16.667% * 23.4519% (0.17 0.23 0.02) = 23.452% kept HN HIS+ 5 - QG2 VAL 13 16.667% * 4.1560% (0.34 0.02 0.02) = 4.156% kept HN CYS 121 - QG2 VAL 13 16.667% * 3.7272% (0.30 0.02 0.02) = 3.727% kept HN LYS+ 110 - QG2 VAL 13 16.667% * 3.6050% (0.29 0.02 0.02) = 3.605% kept HN VAL 122 - QG2 VAL 13 16.667% * 1.1555% (0.09 0.02 0.02) = 1.156% kept Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 521 (7.81, 0.91, 20.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 525 (4.32, 4.31, 61.98 ppm): 2 diagonal assignments: HA ILE 29 - HA ILE 29 (0.59) kept HA VAL 94 - HA VAL 94 (0.11) kept Peak 526 (4.20, 4.31, 61.92 ppm): 39 chemical-shift based assignments, quality = 0.162, support = 2.93, residual support = 21.9: T HD3 PRO 52 - HA ILE 29 2.564% * 46.2985% (0.21 10.00 3.48 34.15) = 46.299% kept T HD3 PRO 52 - HA THR 106 2.564% * 29.8700% (0.14 10.00 1.97 5.35) = 29.870% kept T HD3 PRO 52 - HA VAL 94 2.564% * 22.1949% (0.10 10.00 3.27 20.40) = 22.195% kept T HA GLU- 12 - HA THR 106 2.564% * 0.2480% (0.11 10.00 0.02 0.02) = 0.248% HA GLU- 64 - HA ILE 29 2.564% * 0.0989% (0.45 1.00 0.02 0.02) = 0.099% HA ASP- 82 - HA ILE 29 2.564% * 0.0974% (0.45 1.00 0.02 0.02) = 0.097% HA MET 126 - HA ILE 29 2.564% * 0.0808% (0.37 1.00 0.02 0.02) = 0.081% HA GLU- 109 - HA ILE 29 2.564% * 0.0771% (0.35 1.00 0.02 0.02) = 0.077% HB3 HIS+ 14 - HA ILE 29 2.564% * 0.0693% (0.32 1.00 0.02 0.02) = 0.069% HA GLU- 64 - HA THR 106 2.564% * 0.0648% (0.30 1.00 0.02 0.02) = 0.065% HA ASP- 82 - HA THR 106 2.564% * 0.0638% (0.29 1.00 0.02 0.02) = 0.064% HA ALA 11 - HA ILE 29 2.564% * 0.0571% (0.26 1.00 0.02 0.02) = 0.057% HA MET 126 - HA THR 106 2.564% * 0.0529% (0.24 1.00 0.02 0.02) = 0.053% HA GLU- 109 - HA THR 106 2.564% * 0.0505% (0.23 1.00 0.02 0.02) = 0.051% HA GLU- 64 - HA VAL 94 2.564% * 0.0474% (0.22 1.00 0.02 0.02) = 0.047% HA ASP- 82 - HA VAL 94 2.564% * 0.0467% (0.21 1.00 0.02 0.02) = 0.047% HB3 HIS+ 14 - HA THR 106 2.564% * 0.0454% (0.21 1.00 0.02 0.02) = 0.045% HA MET 126 - HA VAL 94 2.564% * 0.0387% (0.18 1.00 0.02 0.02) = 0.039% HA GLU- 12 - HA ILE 29 2.564% * 0.0379% (0.17 1.00 0.02 0.02) = 0.038% HA ALA 11 - HA THR 106 2.564% * 0.0374% (0.17 1.00 0.02 0.02) = 0.037% HA GLU- 109 - HA VAL 94 2.564% * 0.0370% (0.17 1.00 0.02 0.02) = 0.037% HB3 SER 49 - HA ILE 29 2.564% * 0.0344% (0.16 1.00 0.02 0.02) = 0.034% HB3 HIS+ 14 - HA VAL 94 2.564% * 0.0332% (0.15 1.00 0.02 0.02) = 0.033% HA LYS+ 110 - HA ILE 29 2.564% * 0.0312% (0.14 1.00 0.02 0.02) = 0.031% HA ALA 42 - HA ILE 29 2.564% * 0.0281% (0.13 1.00 0.02 0.02) = 0.028% HA ALA 11 - HA VAL 94 2.564% * 0.0274% (0.13 1.00 0.02 0.02) = 0.027% HA LYS+ 44 - HA ILE 29 2.564% * 0.0259% (0.12 1.00 0.02 0.02) = 0.026% HA VAL 73 - HA ILE 29 2.564% * 0.0241% (0.11 1.00 0.02 0.02) = 0.024% HB3 SER 49 - HA THR 106 2.564% * 0.0225% (0.10 1.00 0.02 0.02) = 0.023% HA LYS+ 110 - HA THR 106 2.564% * 0.0204% (0.09 1.00 0.02 0.02) = 0.020% HA ALA 42 - HA THR 106 2.564% * 0.0184% (0.08 1.00 0.02 0.02) = 0.018% HA GLU- 12 - HA VAL 94 2.564% * 0.0182% (0.08 1.00 0.02 0.02) = 0.018% HA LYS+ 44 - HA THR 106 2.564% * 0.0169% (0.08 1.00 0.02 0.02) = 0.017% HB3 SER 49 - HA VAL 94 2.564% * 0.0165% (0.08 1.00 0.02 0.02) = 0.017% HA VAL 73 - HA THR 106 2.564% * 0.0158% (0.07 1.00 0.02 0.78) = 0.016% HA LYS+ 110 - HA VAL 94 2.564% * 0.0149% (0.07 1.00 0.02 0.02) = 0.015% HA ALA 42 - HA VAL 94 2.564% * 0.0135% (0.06 1.00 0.02 0.02) = 0.013% HA LYS+ 44 - HA VAL 94 2.564% * 0.0124% (0.06 1.00 0.02 0.02) = 0.012% HA VAL 73 - HA VAL 94 2.564% * 0.0116% (0.05 1.00 0.02 1.03) = 0.012% Peak 527 (3.86, 0.91, 20.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 528 (2.11, 0.91, 20.59 ppm): 14 chemical-shift based assignments, quality = 0.0816, support = 1.73, residual support = 6.37: O T HB VAL 87 - QG2 VAL 87 7.143% * 76.3311% (0.09 10.0 10.00 2.02 8.05) = 76.331% kept T HD3 PRO 52 - QG2 VAL 87 7.143% * 22.6147% (0.06 1.0 10.00 0.84 1.00) = 22.615% kept T HB VAL 47 - QG2 VAL 87 7.143% * 0.3884% (0.04 1.0 10.00 0.02 0.02) = 0.388% HG3 GLU- 56 - QG2 VAL 87 7.143% * 0.1247% (0.14 1.0 1.00 0.02 0.02) = 0.125% HB3 LEU 43 - QG2 VAL 87 7.143% * 0.1234% (0.14 1.0 1.00 0.02 0.02) = 0.123% HB3 GLU- 75 - QG2 VAL 87 7.143% * 0.1198% (0.14 1.0 1.00 0.02 0.02) = 0.120% HB VAL 65 - QG2 VAL 87 7.143% * 0.0814% (0.09 1.0 1.00 0.02 0.02) = 0.081% HB2 ASP- 28 - QG2 VAL 87 7.143% * 0.0388% (0.04 1.0 1.00 0.02 0.02) = 0.039% HB VAL 125 - QG2 VAL 87 7.143% * 0.0388% (0.04 1.0 1.00 0.02 0.02) = 0.039% HB2 LEU 43 - QG2 VAL 87 7.143% * 0.0350% (0.04 1.0 1.00 0.02 0.02) = 0.035% HB2 LYS+ 110 - QG2 VAL 87 7.143% * 0.0314% (0.04 1.0 1.00 0.02 0.02) = 0.031% HA1 GLY 58 - QG2 VAL 87 7.143% * 0.0254% (0.03 1.0 1.00 0.02 0.02) = 0.025% HD3 LYS+ 110 - QG2 VAL 87 7.143% * 0.0249% (0.03 1.0 1.00 0.02 0.02) = 0.025% HG3 GLN 102 - QG2 VAL 87 7.143% * 0.0220% (0.03 1.0 1.00 0.02 0.02) = 0.022% Peak 529 (1.87, 4.27, 61.86 ppm): 20 chemical-shift based assignments, quality = 0.0788, support = 1.97, residual support = 5.35: T HD3 PRO 52 - HA THR 106 5.000% * 57.9313% (0.09 10.00 1.97 5.35) = 57.931% kept T HD3 PRO 52 - HA SER 49 5.000% * 39.1154% (0.06 10.00 2.12 5.77) = 39.115% kept HB2 PRO 104 - HA THR 106 5.000% * 1.6374% (0.21 1.00 0.24 0.02) = 1.637% kept HB3 ARG+ 84 - HA THR 106 5.000% * 0.1631% (0.25 1.00 0.02 0.02) = 0.163% HG3 LYS+ 120 - HA THR 106 5.000% * 0.1466% (0.22 1.00 0.02 0.02) = 0.147% HB3 LYS+ 72 - HA THR 106 5.000% * 0.1295% (0.20 1.00 0.02 0.02) = 0.129% HB3 ARG+ 84 - HA SER 49 5.000% * 0.1085% (0.17 1.00 0.02 0.02) = 0.109% HB2 GLU- 10 - HA THR 106 5.000% * 0.1039% (0.16 1.00 0.02 0.02) = 0.104% HG3 LYS+ 120 - HA SER 49 5.000% * 0.0976% (0.15 1.00 0.02 0.02) = 0.098% HB2 PRO 104 - HA SER 49 5.000% * 0.0919% (0.14 1.00 0.02 0.02) = 0.092% HB3 LYS+ 72 - HA SER 49 5.000% * 0.0861% (0.13 1.00 0.02 0.02) = 0.086% HB3 GLN 16 - HA THR 106 5.000% * 0.0728% (0.11 1.00 0.02 0.02) = 0.073% HB2 GLU- 10 - HA SER 49 5.000% * 0.0691% (0.11 1.00 0.02 0.02) = 0.069% HB2 LYS+ 66 - HA THR 106 5.000% * 0.0532% (0.08 1.00 0.02 0.02) = 0.053% HB3 GLN 16 - HA SER 49 5.000% * 0.0484% (0.07 1.00 0.02 4.29) = 0.048% HB2 LYS+ 66 - HA SER 49 5.000% * 0.0354% (0.05 1.00 0.02 0.02) = 0.035% HG3 PRO 112 - HA THR 106 5.000% * 0.0329% (0.05 1.00 0.02 0.02) = 0.033% HB3 PRO 59 - HA THR 106 5.000% * 0.0329% (0.05 1.00 0.02 0.02) = 0.033% HB3 PRO 59 - HA SER 49 5.000% * 0.0219% (0.03 1.00 0.02 0.02) = 0.022% HG3 PRO 112 - HA SER 49 5.000% * 0.0219% (0.03 1.00 0.02 0.02) = 0.022% Peak 531 (1.18, 4.31, 62.00 ppm): 18 chemical-shift based assignments, quality = 0.414, support = 0.863, residual support = 5.74: O T QG2 THR 106 - HA THR 106 5.556% * 43.3558% (0.30 10.0 10.00 1.00 12.91) = 43.356% kept T HG LEU 74 - HA ILE 29 5.556% * 27.5022% (0.67 1.0 10.00 0.57 0.20) = 27.502% kept T HG LEU 74 - HA VAL 94 5.556% * 22.7466% (0.37 1.0 10.00 0.84 0.28) = 22.747% kept HG LEU 74 - HA THR 106 5.556% * 4.2636% (0.31 1.0 1.00 1.91 0.68) = 4.264% kept T QG2 THR 106 - HA ILE 29 5.556% * 0.9412% (0.65 1.0 10.00 0.02 0.02) = 0.941% T QG2 THR 106 - HA VAL 94 5.556% * 0.5238% (0.36 1.0 10.00 0.02 0.02) = 0.524% HB3 LYS+ 66 - HA ILE 29 5.556% * 0.0993% (0.69 1.0 1.00 0.02 0.02) = 0.099% HB2 LEU 74 - HA ILE 29 5.556% * 0.0986% (0.69 1.0 1.00 0.02 0.20) = 0.099% HB ILE 68 - HA ILE 29 5.556% * 0.0683% (0.48 1.0 1.00 0.02 0.02) = 0.068% HG3 PRO 59 - HA ILE 29 5.556% * 0.0644% (0.45 1.0 1.00 0.02 0.02) = 0.064% HB3 LYS+ 66 - HA VAL 94 5.556% * 0.0552% (0.38 1.0 1.00 0.02 0.12) = 0.055% HB2 LEU 74 - HA VAL 94 5.556% * 0.0549% (0.38 1.0 1.00 0.02 0.28) = 0.055% HB3 LYS+ 66 - HA THR 106 5.556% * 0.0457% (0.32 1.0 1.00 0.02 0.02) = 0.046% HB2 LEU 74 - HA THR 106 5.556% * 0.0454% (0.32 1.0 1.00 0.02 0.68) = 0.045% HB ILE 68 - HA VAL 94 5.556% * 0.0380% (0.26 1.0 1.00 0.02 0.02) = 0.038% HG3 PRO 59 - HA VAL 94 5.556% * 0.0358% (0.25 1.0 1.00 0.02 0.81) = 0.036% HB ILE 68 - HA THR 106 5.556% * 0.0315% (0.22 1.0 1.00 0.02 0.02) = 0.031% HG3 PRO 59 - HA THR 106 5.556% * 0.0296% (0.21 1.0 1.00 0.02 0.02) = 0.030% Peak 533 (0.94, 4.31, 61.90 ppm): 33 chemical-shift based assignments, quality = 0.397, support = 4.31, residual support = 54.8: O HG12 ILE 29 - HA ILE 29 3.030% * 48.6860% (0.42 10.0 3.95 57.62) = 48.686% kept O QG2 ILE 29 - HA ILE 29 3.030% * 46.4662% (0.40 10.0 5.06 57.62) = 46.466% kept HG LEU 74 - HA THR 106 3.030% * 1.8819% (0.17 1.0 1.91 0.68) = 1.882% kept HG LEU 74 - HA ILE 29 3.030% * 0.9465% (0.29 1.0 0.57 0.20) = 0.947% HG LEU 74 - HA VAL 94 3.030% * 0.7821% (0.16 1.0 0.84 0.28) = 0.782% QD1 LEU 17 - HA ILE 29 3.030% * 0.5632% (0.38 1.0 0.26 4.32) = 0.563% QG2 VAL 62 - HA ILE 29 3.030% * 0.0481% (0.42 1.0 0.02 0.02) = 0.048% HG12 ILE 68 - HA ILE 29 3.030% * 0.0465% (0.40 1.0 0.02 0.02) = 0.046% QG1 VAL 105 - HA ILE 29 3.030% * 0.0453% (0.39 1.0 0.02 0.02) = 0.045% HG3 LYS+ 63 - HA ILE 29 3.030% * 0.0426% (0.37 1.0 0.02 0.02) = 0.043% HG12 ILE 29 - HA THR 106 3.030% * 0.0288% (0.25 1.0 0.02 0.02) = 0.029% QG2 VAL 62 - HA THR 106 3.030% * 0.0284% (0.25 1.0 0.02 0.02) = 0.028% QG2 ILE 29 - HA THR 106 3.030% * 0.0275% (0.24 1.0 0.02 0.02) = 0.027% HG12 ILE 68 - HA THR 106 3.030% * 0.0275% (0.24 1.0 0.02 0.02) = 0.027% HG12 ILE 29 - HA VAL 94 3.030% * 0.0271% (0.24 1.0 0.02 0.02) = 0.027% QG1 VAL 105 - HA THR 106 3.030% * 0.0268% (0.23 1.0 0.02 8.21) = 0.027% QG2 VAL 62 - HA VAL 94 3.030% * 0.0268% (0.23 1.0 0.02 0.02) = 0.027% QD1 LEU 17 - HA THR 106 3.030% * 0.0260% (0.23 1.0 0.02 0.02) = 0.026% HG12 ILE 68 - HA VAL 94 3.030% * 0.0258% (0.22 1.0 0.02 0.02) = 0.026% QG2 ILE 29 - HA VAL 94 3.030% * 0.0258% (0.22 1.0 0.02 0.02) = 0.026% QG1 VAL 105 - HA VAL 94 3.030% * 0.0252% (0.22 1.0 0.02 0.39) = 0.025% HG3 LYS+ 63 - HA THR 106 3.030% * 0.0252% (0.22 1.0 0.02 0.02) = 0.025% QD1 LEU 17 - HA VAL 94 3.030% * 0.0245% (0.21 1.0 0.02 0.02) = 0.024% HG3 LYS+ 63 - HA VAL 94 3.030% * 0.0237% (0.21 1.0 0.02 0.02) = 0.024% QG2 VAL 99 - HA ILE 29 3.030% * 0.0202% (0.18 1.0 0.02 0.02) = 0.020% QG2 VAL 73 - HA ILE 29 3.030% * 0.0184% (0.16 1.0 0.02 0.02) = 0.018% HD3 LYS+ 120 - HA ILE 29 3.030% * 0.0184% (0.16 1.0 0.02 0.02) = 0.018% QG2 VAL 99 - HA THR 106 3.030% * 0.0119% (0.10 1.0 0.02 0.02) = 0.012% QG2 VAL 99 - HA VAL 94 3.030% * 0.0112% (0.10 1.0 0.02 0.02) = 0.011% HD3 LYS+ 120 - HA THR 106 3.030% * 0.0109% (0.09 1.0 0.02 0.02) = 0.011% QG2 VAL 73 - HA THR 106 3.030% * 0.0109% (0.09 1.0 0.02 0.78) = 0.011% HD3 LYS+ 120 - HA VAL 94 3.030% * 0.0103% (0.09 1.0 0.02 0.02) = 0.010% QG2 VAL 73 - HA VAL 94 3.030% * 0.0103% (0.09 1.0 0.02 1.03) = 0.010% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (8.81, 4.26, 61.69 ppm): 12 chemical-shift based assignments, quality = 0.217, support = 2.9, residual support = 11.3: O HN LYS+ 60 - HA PRO 59 8.333% * 92.7156% (0.21 10.0 3.05 12.24) = 92.716% kept HN ASN 57 - HA PRO 59 8.333% * 6.8984% (0.30 1.0 1.06 0.02) = 6.898% kept HN LYS+ 32 - HA PRO 59 8.333% * 0.1210% (0.28 1.0 0.02 0.02) = 0.121% HN ASN 57 - HA SER 49 8.333% * 0.0516% (0.12 1.0 0.02 0.02) = 0.052% HN LYS+ 32 - HA SER 49 8.333% * 0.0480% (0.11 1.0 0.02 0.24) = 0.048% HN LYS+ 60 - HA SER 49 8.333% * 0.0367% (0.08 1.0 0.02 0.02) = 0.037% HN ASN 57 - HA THR 106 8.333% * 0.0321% (0.07 1.0 0.02 0.02) = 0.032% HN LYS+ 32 - HA THR 106 8.333% * 0.0298% (0.07 1.0 0.02 0.02) = 0.030% HN SER 69 - HA PRO 59 8.333% * 0.0267% (0.06 1.0 0.02 0.02) = 0.027% HN LYS+ 60 - HA THR 106 8.333% * 0.0228% (0.05 1.0 0.02 0.02) = 0.023% HN SER 69 - HA SER 49 8.333% * 0.0106% (0.02 1.0 0.02 0.02) = 0.011% HN SER 69 - HA THR 106 8.333% * 0.0066% (0.02 1.0 0.02 0.02) = 0.007% Peak 547 (8.23, 4.22, 61.70 ppm): 26 chemical-shift based assignments, quality = 0.422, support = 3.73, residual support = 14.9: O HN SER 49 - HA SER 49 3.846% * 92.5341% (0.44 10.0 3.94 16.10) = 92.534% kept HN GLY 58 - HA PRO 59 3.846% * 4.4090% (0.23 1.0 1.82 0.02) = 4.409% kept HN GLY 58 - HA SER 49 3.846% * 1.4519% (0.45 1.0 0.31 0.02) = 1.452% kept HN LYS+ 81 - HA SER 49 3.846% * 0.7307% (0.43 1.0 0.16 0.02) = 0.731% HN MET 118 - HA SER 49 3.846% * 0.0925% (0.44 1.0 0.02 0.02) = 0.093% HN LEU 67 - HA SER 49 3.846% * 0.0911% (0.43 1.0 0.02 0.02) = 0.091% HN GLU- 12 - HA SER 49 3.846% * 0.0847% (0.40 1.0 0.02 0.02) = 0.085% HN VAL 94 - HA SER 49 3.846% * 0.0497% (0.23 1.0 0.02 0.02) = 0.050% HN SER 49 - HA PRO 59 3.846% * 0.0477% (0.23 1.0 0.02 0.02) = 0.048% HN MET 118 - HA PRO 59 3.846% * 0.0477% (0.23 1.0 0.02 0.02) = 0.048% HN LEU 67 - HA PRO 59 3.846% * 0.0469% (0.22 1.0 0.02 0.02) = 0.047% HN LYS+ 81 - HA PRO 59 3.846% * 0.0469% (0.22 1.0 0.02 0.02) = 0.047% HN VAL 105 - HA SER 49 3.846% * 0.0460% (0.22 1.0 0.02 0.02) = 0.046% HN GLU- 12 - HA PRO 59 3.846% * 0.0436% (0.21 1.0 0.02 0.02) = 0.044% HN THR 106 - HA SER 49 3.846% * 0.0423% (0.20 1.0 0.02 0.02) = 0.042% HN ASP- 115 - HA SER 49 3.846% * 0.0354% (0.17 1.0 0.02 0.02) = 0.035% HN ALA 11 - HA SER 49 3.846% * 0.0322% (0.15 1.0 0.02 0.02) = 0.032% HN GLU- 45 - HA SER 49 3.846% * 0.0262% (0.12 1.0 0.02 0.02) = 0.026% HN VAL 94 - HA PRO 59 3.846% * 0.0256% (0.12 1.0 0.02 0.81) = 0.026% HN VAL 105 - HA PRO 59 3.846% * 0.0237% (0.11 1.0 0.02 0.02) = 0.024% HN THR 106 - HA PRO 59 3.846% * 0.0218% (0.10 1.0 0.02 0.02) = 0.022% HN ASP- 115 - HA PRO 59 3.846% * 0.0182% (0.09 1.0 0.02 0.02) = 0.018% HN ALA 11 - HA PRO 59 3.846% * 0.0166% (0.08 1.0 0.02 0.02) = 0.017% HN GLN 16 - HA SER 49 3.846% * 0.0146% (0.07 1.0 0.02 4.29) = 0.015% HN GLU- 45 - HA PRO 59 3.846% * 0.0135% (0.06 1.0 0.02 0.02) = 0.014% HN GLN 16 - HA PRO 59 3.846% * 0.0075% (0.04 1.0 0.02 0.75) = 0.008% Peak 548 (7.83, 1.39, 20.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 549 (4.24, 4.23, 61.64 ppm): 2 diagonal assignments: HA PRO 59 - HA PRO 59 (0.50) kept HA SER 49 - HA SER 49 (0.25) kept Peak 550 (4.04, 4.23, 61.72 ppm): 12 chemical-shift based assignments, quality = 0.243, support = 2.01, residual support = 8.38: T HD3 PRO 52 - HA SER 49 8.333% * 47.0658% (0.32 1.0 10.00 2.12 5.77) = 47.066% kept O HB2 SER 49 - HA SER 49 8.333% * 30.9392% (0.21 10.0 1.00 2.03 16.10) = 30.939% kept T HD3 PRO 52 - HA PRO 59 8.333% * 20.6572% (0.15 1.0 10.00 1.87 3.31) = 20.657% kept T HA LYS+ 44 - HA SER 49 8.333% * 0.7471% (0.50 1.0 10.00 0.02 0.02) = 0.747% T HA LYS+ 44 - HA PRO 59 8.333% * 0.3508% (0.24 1.0 10.00 0.02 0.02) = 0.351% HB3 SER 85 - HA SER 49 8.333% * 0.0817% (0.55 1.0 1.00 0.02 0.02) = 0.082% HB3 SER 77 - HA SER 49 8.333% * 0.0435% (0.29 1.0 1.00 0.02 0.02) = 0.044% HB3 SER 85 - HA PRO 59 8.333% * 0.0384% (0.26 1.0 1.00 0.02 0.02) = 0.038% HB THR 38 - HA SER 49 8.333% * 0.0281% (0.19 1.0 1.00 0.02 0.02) = 0.028% HB3 SER 77 - HA PRO 59 8.333% * 0.0204% (0.14 1.0 1.00 0.02 0.02) = 0.020% HB2 SER 49 - HA PRO 59 8.333% * 0.0145% (0.10 1.0 1.00 0.02 0.02) = 0.015% HB THR 38 - HA PRO 59 8.333% * 0.0132% (0.09 1.0 1.00 0.02 0.02) = 0.013% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 553 (2.03, 4.27, 61.68 ppm): 51 chemical-shift based assignments, quality = 0.0622, support = 1.86, residual support = 4.06: T HD3 PRO 52 - HA PRO 59 1.961% * 50.9949% (0.09 10.00 1.87 3.31) = 50.995% kept T HD3 PRO 52 - HA THR 106 1.961% * 22.9847% (0.04 10.00 1.97 5.35) = 22.985% kept T HD3 PRO 52 - HA SER 49 1.961% * 16.8780% (0.03 10.00 2.12 5.77) = 16.878% kept HB3 GLU- 107 - HA THR 106 1.961% * 5.4050% (0.10 1.00 1.75 3.09) = 5.405% kept T HB3 GLU- 75 - HA PRO 59 1.961% * 0.8283% (0.13 10.00 0.02 0.02) = 0.828% T HB2 HIS+ 14 - HA PRO 59 1.961% * 0.2878% (0.05 10.00 0.02 0.02) = 0.288% T HB3 GLU- 75 - HA SER 49 1.961% * 0.2563% (0.04 10.00 0.02 0.02) = 0.256% HB3 GLU- 107 - HA PRO 59 1.961% * 0.1441% (0.23 1.00 0.02 0.02) = 0.144% HB3 LYS+ 110 - HA PRO 59 1.961% * 0.1441% (0.23 1.00 0.02 0.02) = 0.144% HB3 GLU- 45 - HA PRO 59 1.961% * 0.1342% (0.21 1.00 0.02 0.02) = 0.134% HB VAL 62 - HA PRO 59 1.961% * 0.1304% (0.21 1.00 0.02 0.02) = 0.130% HG3 PRO 86 - HA PRO 59 1.961% * 0.1261% (0.20 1.00 0.02 0.02) = 0.126% HB2 LYS+ 44 - HA PRO 59 1.961% * 0.1056% (0.17 1.00 0.02 0.02) = 0.106% HB3 GLU- 10 - HA PRO 59 1.961% * 0.0999% (0.16 1.00 0.02 0.02) = 0.100% HB2 GLU- 45 - HA PRO 59 1.961% * 0.0941% (0.15 1.00 0.02 0.02) = 0.094% T HB2 HIS+ 14 - HA SER 49 1.961% * 0.0890% (0.01 10.00 0.02 0.02) = 0.089% HB2 PRO 112 - HA PRO 59 1.961% * 0.0882% (0.14 1.00 0.02 0.02) = 0.088% HB3 PRO 112 - HA PRO 59 1.961% * 0.0765% (0.12 1.00 0.02 0.02) = 0.077% HG2 PRO 116 - HA PRO 59 1.961% * 0.0708% (0.11 1.00 0.02 0.02) = 0.071% HB3 LYS+ 110 - HA THR 106 1.961% * 0.0616% (0.10 1.00 0.02 0.02) = 0.062% HB3 GLU- 45 - HA THR 106 1.961% * 0.0574% (0.09 1.00 0.02 0.02) = 0.057% HB VAL 62 - HA THR 106 1.961% * 0.0558% (0.09 1.00 0.02 0.02) = 0.056% HG3 PRO 86 - HA THR 106 1.961% * 0.0539% (0.09 1.00 0.02 0.02) = 0.054% HG2 GLU- 64 - HA PRO 59 1.961% * 0.0496% (0.08 1.00 0.02 0.02) = 0.050% HB2 LYS+ 44 - HA THR 106 1.961% * 0.0451% (0.07 1.00 0.02 0.02) = 0.045% HB3 GLU- 107 - HA SER 49 1.961% * 0.0446% (0.07 1.00 0.02 0.02) = 0.045% HB3 LYS+ 110 - HA SER 49 1.961% * 0.0446% (0.07 1.00 0.02 0.02) = 0.045% HB3 GLU- 10 - HA THR 106 1.961% * 0.0427% (0.07 1.00 0.02 0.02) = 0.043% HB3 GLU- 45 - HA SER 49 1.961% * 0.0415% (0.07 1.00 0.02 0.02) = 0.042% HB VAL 62 - HA SER 49 1.961% * 0.0403% (0.06 1.00 0.02 0.02) = 0.040% HB2 GLU- 45 - HA THR 106 1.961% * 0.0402% (0.06 1.00 0.02 0.02) = 0.040% HG3 PRO 86 - HA SER 49 1.961% * 0.0390% (0.06 1.00 0.02 0.02) = 0.039% HB2 PRO 112 - HA THR 106 1.961% * 0.0377% (0.06 1.00 0.02 0.02) = 0.038% HB3 GLU- 75 - HA THR 106 1.961% * 0.0354% (0.06 1.00 0.02 0.02) = 0.035% HB3 PRO 112 - HA THR 106 1.961% * 0.0327% (0.05 1.00 0.02 0.02) = 0.033% HB2 LYS+ 44 - HA SER 49 1.961% * 0.0327% (0.05 1.00 0.02 0.02) = 0.033% HB VAL 105 - HA PRO 59 1.961% * 0.0324% (0.05 1.00 0.02 0.02) = 0.032% HB3 GLU- 10 - HA SER 49 1.961% * 0.0309% (0.05 1.00 0.02 0.02) = 0.031% HG2 PRO 116 - HA THR 106 1.961% * 0.0303% (0.05 1.00 0.02 0.02) = 0.030% HB2 GLU- 45 - HA SER 49 1.961% * 0.0291% (0.05 1.00 0.02 0.02) = 0.029% HB2 PRO 112 - HA SER 49 1.961% * 0.0273% (0.04 1.00 0.02 0.02) = 0.027% HB3 PRO 112 - HA SER 49 1.961% * 0.0237% (0.04 1.00 0.02 0.02) = 0.024% HG2 PRO 86 - HA PRO 59 1.961% * 0.0224% (0.04 1.00 0.02 0.02) = 0.022% HG2 PRO 116 - HA SER 49 1.961% * 0.0219% (0.03 1.00 0.02 0.02) = 0.022% HG2 GLU- 64 - HA THR 106 1.961% * 0.0212% (0.03 1.00 0.02 0.02) = 0.021% HG2 GLU- 64 - HA SER 49 1.961% * 0.0153% (0.02 1.00 0.02 0.02) = 0.015% HB VAL 105 - HA THR 106 1.961% * 0.0138% (0.02 1.00 0.02 8.21) = 0.014% HB2 HIS+ 14 - HA THR 106 1.961% * 0.0123% (0.02 1.00 0.02 0.02) = 0.012% HB VAL 105 - HA SER 49 1.961% * 0.0100% (0.02 1.00 0.02 0.02) = 0.010% HG2 PRO 86 - HA THR 106 1.961% * 0.0096% (0.02 1.00 0.02 0.02) = 0.010% HG2 PRO 86 - HA SER 49 1.961% * 0.0069% (0.01 1.00 0.02 0.02) = 0.007% Peak 554 (1.96, 4.30, 61.72 ppm): 12 chemical-shift based assignments, quality = 0.0467, support = 1.9, residual support = 5.12: T HD3 PRO 52 - HA THR 106 8.333% * 95.8125% (0.05 10.00 1.97 5.35) = 95.813% kept HB2 LYS+ 108 - HA THR 106 8.333% * 2.3095% (0.04 1.00 0.51 0.02) = 2.310% kept HB3 GLU- 109 - HA THR 106 8.333% * 0.2880% (0.14 1.00 0.02 0.02) = 0.288% HB VAL 122 - HA THR 106 8.333% * 0.2835% (0.14 1.00 0.02 0.02) = 0.284% HB VAL 13 - HA THR 106 8.333% * 0.2712% (0.13 1.00 0.02 0.02) = 0.271% HG3 PRO 116 - HA THR 106 8.333% * 0.2635% (0.13 1.00 0.02 0.02) = 0.263% HG3 PRO 104 - HA THR 106 8.333% * 0.2353% (0.12 1.00 0.02 0.02) = 0.235% HG3 PRO 31 - HA THR 106 8.333% * 0.1782% (0.09 1.00 0.02 0.02) = 0.178% HB3 LYS+ 55 - HA THR 106 8.333% * 0.1546% (0.08 1.00 0.02 0.02) = 0.155% HB2 GLU- 75 - HA THR 106 8.333% * 0.1002% (0.05 1.00 0.02 0.02) = 0.100% HG2 PRO 112 - HA THR 106 8.333% * 0.0581% (0.03 1.00 0.02 0.02) = 0.058% HB2 PRO 116 - HA THR 106 8.333% * 0.0453% (0.02 1.00 0.02 0.02) = 0.045% Peak 555 (1.04, 0.89, 20.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 45 chemical-shift based assignments, quality = 0.103, support = 0.749, residual support = 0.287: HB ILE 101 - HA PRO 59 2.222% * 23.7975% (0.19 1.00 0.80 0.19) = 23.798% kept QG1 VAL 94 - HA PRO 59 2.222% * 17.3475% (0.09 1.00 1.30 0.81) = 17.348% kept HG LEU 74 - HA THR 106 2.222% * 13.8094% (0.05 1.00 1.91 0.68) = 13.809% kept T QG1 VAL 94 - HA THR 106 2.222% * 12.4275% (0.04 10.00 0.19 0.02) = 12.427% kept QD1 ILE 100 - HA PRO 59 2.222% * 7.8009% (0.23 1.00 0.22 0.02) = 7.801% kept HG LEU 74 - HA SER 49 2.222% * 4.0786% (0.05 1.00 0.51 0.02) = 4.079% kept T HG2 LYS+ 117 - HA THR 106 2.222% * 3.5285% (0.11 10.00 0.02 0.02) = 3.529% kept T HG3 LYS+ 117 - HA THR 106 2.222% * 3.3453% (0.11 10.00 0.02 0.02) = 3.345% kept QG2 ILE 100 - HA PRO 59 2.222% * 3.2273% (0.09 1.00 0.22 0.02) = 3.227% kept HG2 LYS+ 117 - HA PRO 59 2.222% * 0.7116% (0.23 1.00 0.02 0.02) = 0.712% QG2 VAL 13 - HA PRO 59 2.222% * 0.7116% (0.23 1.00 0.02 0.02) = 0.712% T QD2 LEU 17 - HA THR 106 2.222% * 0.6998% (0.02 10.00 0.02 0.02) = 0.700% HG3 LYS+ 117 - HA PRO 59 2.222% * 0.6746% (0.22 1.00 0.02 0.02) = 0.675% QD1 ILE 29 - HA PRO 59 2.222% * 0.5450% (0.18 1.00 0.02 0.02) = 0.545% QG1 VAL 13 - HA PRO 59 2.222% * 0.4613% (0.15 1.00 0.02 0.02) = 0.461% QG2 VAL 13 - HA SER 49 2.222% * 0.3887% (0.12 1.00 0.02 0.02) = 0.389% HG2 LYS+ 117 - HA SER 49 2.222% * 0.3887% (0.12 1.00 0.02 0.02) = 0.389% QD1 ILE 100 - HA SER 49 2.222% * 0.3871% (0.12 1.00 0.02 0.02) = 0.387% HG3 LYS+ 117 - HA SER 49 2.222% * 0.3685% (0.12 1.00 0.02 0.02) = 0.368% QG2 VAL 13 - HA THR 106 2.222% * 0.3529% (0.11 1.00 0.02 0.02) = 0.353% QD1 ILE 100 - HA THR 106 2.222% * 0.3514% (0.11 1.00 0.02 0.02) = 0.351% HB ILE 101 - HA SER 49 2.222% * 0.3254% (0.10 1.00 0.02 0.02) = 0.325% HG2 LYS+ 113 - HA PRO 59 2.222% * 0.3197% (0.10 1.00 0.02 0.02) = 0.320% QD1 LEU 90 - HA PRO 59 2.222% * 0.3197% (0.10 1.00 0.02 0.02) = 0.320% QD1 ILE 29 - HA SER 49 2.222% * 0.2977% (0.10 1.00 0.02 0.02) = 0.298% HB ILE 101 - HA THR 106 2.222% * 0.2954% (0.09 1.00 0.02 0.02) = 0.295% HG LEU 74 - HA PRO 59 2.222% * 0.2913% (0.09 1.00 0.02 0.02) = 0.291% QD1 ILE 29 - HA THR 106 2.222% * 0.2703% (0.09 1.00 0.02 0.02) = 0.270% QG1 VAL 13 - HA SER 49 2.222% * 0.2520% (0.08 1.00 0.02 0.02) = 0.252% QG1 VAL 13 - HA THR 106 2.222% * 0.2288% (0.07 1.00 0.02 0.02) = 0.229% HG3 LYS+ 113 - HA PRO 59 2.222% * 0.1983% (0.06 1.00 0.02 0.02) = 0.198% QD1 LEU 90 - HA SER 49 2.222% * 0.1746% (0.06 1.00 0.02 0.02) = 0.175% HG2 LYS+ 113 - HA SER 49 2.222% * 0.1746% (0.06 1.00 0.02 0.02) = 0.175% QG2 ILE 100 - HA SER 49 2.222% * 0.1601% (0.05 1.00 0.02 0.02) = 0.160% HG2 LYS+ 113 - HA THR 106 2.222% * 0.1585% (0.05 1.00 0.02 0.02) = 0.159% QD1 LEU 90 - HA THR 106 2.222% * 0.1585% (0.05 1.00 0.02 0.02) = 0.159% QG1 VAL 94 - HA SER 49 2.222% * 0.1462% (0.05 1.00 0.02 0.02) = 0.146% QG2 ILE 100 - HA THR 106 2.222% * 0.1454% (0.05 1.00 0.02 0.02) = 0.145% QD2 LEU 17 - HA PRO 59 2.222% * 0.1411% (0.05 1.00 0.02 0.02) = 0.141% QG2 VAL 122 - HA PRO 59 2.222% * 0.1249% (0.04 1.00 0.02 0.02) = 0.125% HG3 LYS+ 113 - HA SER 49 2.222% * 0.1083% (0.03 1.00 0.02 0.02) = 0.108% HG3 LYS+ 113 - HA THR 106 2.222% * 0.0983% (0.03 1.00 0.02 0.02) = 0.098% QD2 LEU 17 - HA SER 49 2.222% * 0.0771% (0.02 1.00 0.02 0.02) = 0.077% QG2 VAL 122 - HA SER 49 2.222% * 0.0682% (0.02 1.00 0.02 0.02) = 0.068% QG2 VAL 122 - HA THR 106 2.222% * 0.0619% (0.02 1.00 0.02 0.02) = 0.062% Not enough quality. Peak unassigned. Peak 558 (0.70, 4.26, 61.76 ppm): 39 chemical-shift based assignments, quality = 0.168, support = 1.45, residual support = 7.76: O HG2 PRO 59 - HA PRO 59 2.564% * 70.1700% (0.18 10.0 1.00 0.62) = 70.170% kept QG2 ILE 48 - HA SER 49 2.564% * 19.4267% (0.14 1.0 3.64 37.62) = 19.427% kept QG2 ILE 101 - HA PRO 59 2.564% * 4.5863% (0.16 1.0 0.75 0.19) = 4.586% kept HB2 LEU 9 - HA PRO 59 2.564% * 2.3974% (0.18 1.0 0.34 0.22) = 2.397% kept HG LEU 67 - HA SER 49 2.564% * 0.5322% (0.18 1.0 0.08 0.02) = 0.532% QG2 ILE 48 - HA PRO 59 2.564% * 0.4193% (0.14 1.0 0.08 0.02) = 0.419% QG2 VAL 94 - HA THR 106 2.564% * 0.3475% (0.09 1.0 0.10 0.02) = 0.348% HG LEU 67 - HA PRO 59 2.564% * 0.1400% (0.18 1.0 0.02 0.02) = 0.140% HB2 LEU 9 - HA SER 49 2.564% * 0.1396% (0.18 1.0 0.02 0.02) = 0.140% HG2 PRO 59 - HA SER 49 2.564% * 0.1396% (0.18 1.0 0.02 0.02) = 0.140% QG2 ILE 101 - HA SER 49 2.564% * 0.1211% (0.16 1.0 0.02 0.02) = 0.121% HG2 PRO 59 - HA THR 106 2.564% * 0.1122% (0.15 1.0 0.02 0.02) = 0.112% HB2 LEU 9 - HA THR 106 2.564% * 0.1122% (0.15 1.0 0.02 0.02) = 0.112% HG LEU 67 - HA THR 106 2.564% * 0.1119% (0.15 1.0 0.02 0.34) = 0.112% QG2 ILE 101 - HA THR 106 2.564% * 0.0973% (0.13 1.0 0.02 0.02) = 0.097% QD1 ILE 19 - HA PRO 59 2.564% * 0.0964% (0.13 1.0 0.02 0.02) = 0.096% QD1 ILE 19 - HA SER 49 2.564% * 0.0959% (0.13 1.0 0.02 0.02) = 0.096% QG2 ILE 48 - HA THR 106 2.564% * 0.0857% (0.11 1.0 0.02 0.02) = 0.086% QG2 VAL 94 - HA PRO 59 2.564% * 0.0851% (0.11 1.0 0.02 0.81) = 0.085% QG2 VAL 94 - HA SER 49 2.564% * 0.0846% (0.11 1.0 0.02 0.02) = 0.085% HG12 ILE 19 - HA PRO 59 2.564% * 0.0795% (0.10 1.0 0.02 0.02) = 0.079% HG12 ILE 19 - HA SER 49 2.564% * 0.0790% (0.10 1.0 0.02 0.02) = 0.079% QD1 ILE 19 - HA THR 106 2.564% * 0.0770% (0.10 1.0 0.02 0.02) = 0.077% HG12 ILE 19 - HA THR 106 2.564% * 0.0635% (0.08 1.0 0.02 0.02) = 0.063% QG2 VAL 40 - HA PRO 59 2.564% * 0.0433% (0.06 1.0 0.02 0.02) = 0.043% QG2 VAL 40 - HA SER 49 2.564% * 0.0431% (0.06 1.0 0.02 0.02) = 0.043% HG2 LYS+ 120 - HA PRO 59 2.564% * 0.0350% (0.05 1.0 0.02 0.02) = 0.035% HG2 LYS+ 120 - HA SER 49 2.564% * 0.0348% (0.05 1.0 0.02 0.02) = 0.035% QG2 VAL 40 - HA THR 106 2.564% * 0.0346% (0.05 1.0 0.02 0.02) = 0.035% HG2 LYS+ 120 - HA THR 106 2.564% * 0.0280% (0.04 1.0 0.02 0.02) = 0.028% QG1 VAL 62 - HA PRO 59 2.564% * 0.0217% (0.03 1.0 0.02 0.02) = 0.022% QD2 LEU 9 - HA PRO 59 2.564% * 0.0217% (0.03 1.0 0.02 0.22) = 0.022% QD1 ILE 68 - HA PRO 59 2.564% * 0.0217% (0.03 1.0 0.02 0.02) = 0.022% QG1 VAL 62 - HA SER 49 2.564% * 0.0215% (0.03 1.0 0.02 0.02) = 0.022% QD1 ILE 68 - HA SER 49 2.564% * 0.0215% (0.03 1.0 0.02 0.02) = 0.022% QD2 LEU 9 - HA SER 49 2.564% * 0.0215% (0.03 1.0 0.02 0.02) = 0.022% QG1 VAL 62 - HA THR 106 2.564% * 0.0173% (0.02 1.0 0.02 0.02) = 0.017% QD2 LEU 9 - HA THR 106 2.564% * 0.0173% (0.02 1.0 0.02 0.02) = 0.017% QD1 ILE 68 - HA THR 106 2.564% * 0.0173% (0.02 1.0 0.02 0.02) = 0.017% Peak 559 (0.60, 0.86, 20.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 5 chemical-shift based assignments, quality = 0.64, support = 2.87, residual support = 2.65: HN LEU 17 - QB ALA 33 20.000% * 71.5563% (0.65 3.51 3.42) = 71.556% kept HN MET 97 - QB ALA 33 20.000% * 26.4485% (0.63 1.34 0.77) = 26.448% kept HN THR 96 - QB ALA 33 20.000% * 1.7257% (0.22 0.25 0.19) = 1.726% kept HN ARG+ 22 - QB ALA 33 20.000% * 0.1678% (0.27 0.02 0.02) = 0.168% HN PHE 21 - QB ALA 33 20.000% * 0.1018% (0.16 0.02 0.02) = 0.102% Peak 562 (8.78, 1.15, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.45, support = 2.7, residual support = 6.53: HN PHE 34 - QB ALA 33 25.000% * 67.6443% (0.40 3.69 9.59) = 67.644% kept HN THR 95 - QB ALA 33 25.000% * 17.8279% (0.60 0.65 0.16) = 17.828% kept HN SER 69 - QB ALA 33 25.000% * 14.2738% (0.50 0.63 0.12) = 14.274% kept HN VAL 62 - QB ALA 33 25.000% * 0.2540% (0.28 0.02 0.02) = 0.254% Peak 563 (8.20, 1.14, 19.89 ppm): 9 chemical-shift based assignments, quality = 0.524, support = 2.33, residual support = 6.28: O HN ALA 33 - QB ALA 33 11.111% * 98.6675% (0.53 10.0 2.36 6.37) = 98.668% kept HN LYS+ 117 - QB ALA 33 11.111% * 0.5322% (0.64 1.0 0.09 0.02) = 0.532% HN ASN 119 - QB ALA 33 11.111% * 0.3667% (0.43 1.0 0.09 0.02) = 0.367% HN GLU- 45 - QB ALA 33 11.111% * 0.1105% (0.59 1.0 0.02 0.02) = 0.111% HN ALA 11 - QB ALA 33 11.111% * 0.1029% (0.55 1.0 0.02 0.02) = 0.103% HN VAL 105 - QB ALA 33 11.111% * 0.0846% (0.46 1.0 0.02 0.02) = 0.085% HN VAL 94 - QB ALA 33 11.111% * 0.0797% (0.43 1.0 0.02 0.02) = 0.080% HN LYS+ 120 - QB ALA 33 11.111% * 0.0343% (0.18 1.0 0.02 0.02) = 0.034% HN SER 49 - QB ALA 33 11.111% * 0.0216% (0.12 1.0 0.02 0.02) = 0.022% Peak 564 (4.95, 1.14, 19.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 565 (4.49, 1.15, 19.90 ppm): 12 chemical-shift based assignments, quality = 0.18, support = 3.83, residual support = 15.7: T HD3 PRO 52 - QB ALA 33 8.333% * 85.5899% (0.18 10.00 4.22 17.10) = 85.590% kept HA LYS+ 32 - QB ALA 33 8.333% * 10.9610% (0.24 1.00 1.89 9.81) = 10.961% kept HA ILE 100 - QB ALA 33 8.333% * 1.8750% (0.16 1.00 0.49 0.02) = 1.875% kept HA ASN 76 - QB ALA 33 8.333% * 0.3088% (0.64 1.00 0.02 0.02) = 0.309% HA CYS 123 - QB ALA 33 8.333% * 0.2857% (0.59 1.00 0.02 0.02) = 0.286% HA SER 77 - QB ALA 33 8.333% * 0.2585% (0.53 1.00 0.02 0.02) = 0.259% HA VAL 73 - QB ALA 33 8.333% * 0.1517% (0.31 1.00 0.02 0.02) = 0.152% HB THR 46 - QB ALA 33 8.333% * 0.1388% (0.29 1.00 0.02 0.02) = 0.139% HA LYS+ 55 - QB ALA 33 8.333% * 0.1388% (0.29 1.00 0.02 0.02) = 0.139% HA ALA 103 - QB ALA 33 8.333% * 0.1273% (0.26 1.00 0.02 0.02) = 0.127% HA PRO 86 - QB ALA 33 8.333% * 0.0955% (0.20 1.00 0.02 0.02) = 0.096% HA ILE 101 - QB ALA 33 8.333% * 0.0689% (0.14 1.00 0.02 0.02) = 0.069% Peak 566 (4.32, 1.38, 19.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 567 (3.86, 3.85, 61.37 ppm): 1 diagonal assignment: HB3 SER 88 - HB3 SER 88 (0.67) kept Peak 568 (3.53, 3.52, 61.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (2.14, 3.52, 61.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (1.89, 1.15, 19.91 ppm): 13 chemical-shift based assignments, quality = 0.357, support = 2.56, residual support = 10.7: T HD3 PRO 52 - QB ALA 33 7.692% * 47.1362% (0.19 10.00 4.22 17.10) = 47.136% kept T HB3 MET 118 - QB ALA 33 7.692% * 23.2161% (0.55 10.00 0.34 0.02) = 23.216% kept HB3 GLN 16 - QB ALA 33 7.692% * 18.1251% (0.61 1.00 2.42 14.39) = 18.125% kept T HB3 PRO 35 - QB ALA 33 7.692% * 6.1827% (0.10 10.00 0.49 0.02) = 6.183% kept HB3 GLN 102 - QB ALA 33 7.692% * 2.5370% (0.43 1.00 0.48 0.02) = 2.537% kept HB2 GLU- 10 - QB ALA 33 7.692% * 1.8918% (0.53 1.00 0.29 0.02) = 1.892% kept HB3 GLU- 54 - QB ALA 33 7.692% * 0.4195% (0.45 1.00 0.08 0.02) = 0.419% HB3 CYS 123 - QB ALA 33 7.692% * 0.1589% (0.65 1.00 0.02 0.02) = 0.159% HG3 LYS+ 120 - QB ALA 33 7.692% * 0.0983% (0.40 1.00 0.02 0.02) = 0.098% HB3 ARG+ 84 - QB ALA 33 7.692% * 0.0853% (0.35 1.00 0.02 0.02) = 0.085% HD3 LYS+ 63 - QB ALA 33 7.692% * 0.0727% (0.30 1.00 0.02 0.02) = 0.073% HB3 GLU- 56 - QB ALA 33 7.692% * 0.0404% (0.16 1.00 0.02 0.02) = 0.040% HB2 LEU 23 - QB ALA 33 7.692% * 0.0361% (0.15 1.00 0.02 0.02) = 0.036% Peak 571 (1.68, 1.41, 19.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 572 (1.71, 1.15, 20.01 ppm): 4 chemical-shift based assignments, quality = 0.544, support = 3.91, residual support = 14.6: T HB2 GLN 16 - QB ALA 33 25.000% * 81.6448% (0.63 10.00 3.92 14.39) = 81.645% kept T HD3 PRO 52 - QB ALA 33 25.000% * 16.5762% (0.13 10.00 4.22 17.10) = 16.576% kept HB ILE 48 - QB ALA 33 25.000% * 1.7420% (0.57 1.00 0.47 0.12) = 1.742% kept HB3 GLU- 50 - QB ALA 33 25.000% * 0.0369% (0.28 1.00 0.02 0.02) = 0.037% Peak 573 (1.62, 4.25, 61.41 ppm): 13 chemical-shift based assignments, quality = 0.647, support = 0.737, residual support = 0.957: HG12 ILE 101 - HA PRO 59 7.692% * 41.1054% (0.89 0.48 0.19) = 41.105% kept HD3 PRO 52 - HA PRO 59 7.692% * 26.3001% (0.15 1.87 3.31) = 26.300% kept HB ILE 100 - HA PRO 59 7.692% * 18.8633% (0.89 0.22 0.02) = 18.863% kept HB3 LEU 17 - HA PRO 59 7.692% * 3.8492% (0.37 0.11 0.02) = 3.849% kept HB2 LEU 67 - HA PRO 59 7.692% * 1.7023% (0.89 0.02 0.02) = 1.702% kept HG LEU 23 - HA PRO 59 7.692% * 1.6575% (0.86 0.02 0.02) = 1.657% kept HD2 LYS+ 120 - HA PRO 59 7.692% * 1.6246% (0.85 0.02 0.02) = 1.625% kept HG3 LYS+ 78 - HA PRO 59 7.692% * 1.5854% (0.83 0.02 0.02) = 1.585% kept HG2 LYS+ 110 - HA PRO 59 7.692% * 1.0417% (0.54 0.02 0.02) = 1.042% kept HG3 LYS+ 110 - HA PRO 59 7.692% * 0.9723% (0.51 0.02 0.02) = 0.972% HD3 LYS+ 32 - HA PRO 59 7.692% * 0.5301% (0.28 0.02 0.02) = 0.530% HB3 ARG+ 22 - HA PRO 59 7.692% * 0.4283% (0.22 0.02 0.02) = 0.428% HB3 MET 97 - HA PRO 59 7.692% * 0.3399% (0.18 0.02 0.02) = 0.340% Peak 574 (1.41, 4.32, 61.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 575 (1.32, 1.16, 19.85 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 0.863, residual support = 1.16: T HG LEU 74 - QB ALA 33 16.667% * 84.3812% (0.18 10.00 0.79 1.04) = 84.381% kept HB2 LEU 17 - QB ALA 33 16.667% * 8.3032% (0.07 1.00 2.06 3.42) = 8.303% kept QB ALA 103 - QB ALA 33 16.667% * 6.5633% (0.27 1.00 0.41 0.02) = 6.563% kept QB ALA 11 - QB ALA 33 16.667% * 0.5048% (0.11 1.00 0.08 0.02) = 0.505% QG2 THR 46 - QB ALA 33 16.667% * 0.1575% (0.13 1.00 0.02 0.02) = 0.158% HB2 LYS+ 55 - QB ALA 33 16.667% * 0.0900% (0.08 1.00 0.02 0.02) = 0.090% Not enough quality. 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 (0.43) 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): 14 chemical-shift based assignments, quality = 0.31, support = 0.389, residual support = 0.416: HG LEU 74 - QB ALA 33 7.143% * 38.9931% (0.22 0.79 1.04) = 38.993% kept QD1 ILE 100 - QB ALA 33 7.143% * 22.4163% (0.46 0.22 0.02) = 22.416% kept HB ILE 101 - QB ALA 33 7.143% * 10.6533% (0.38 0.12 0.02) = 10.653% kept QG2 VAL 47 - QB ALA 33 7.143% * 6.4565% (0.25 0.11 0.02) = 6.457% kept HG3 LYS+ 117 - QB ALA 33 7.143% * 6.2354% (0.31 0.09 0.02) = 6.235% kept HG2 LYS+ 117 - QB ALA 33 7.143% * 4.6918% (0.23 0.09 0.02) = 4.692% kept QD1 LEU 90 - QB ALA 33 7.143% * 2.1537% (0.48 0.02 0.02) = 2.154% kept QG2 ILE 100 - QB ALA 33 7.143% * 2.1489% (0.48 0.02 0.02) = 2.149% kept QG2 VAL 122 - QB ALA 33 7.143% * 1.7989% (0.40 0.02 0.02) = 1.799% kept QG1 VAL 40 - QB ALA 33 7.143% * 1.2193% (0.27 0.02 0.02) = 1.219% kept QG2 VAL 125 - QB ALA 33 7.143% * 1.1331% (0.25 0.02 0.02) = 1.133% kept QG2 VAL 13 - QB ALA 33 7.143% * 0.8854% (0.20 0.02 0.02) = 0.885% QG1 VAL 122 - QB ALA 33 7.143% * 0.7346% (0.16 0.02 0.02) = 0.735% QG1 VAL 80 - QB ALA 33 7.143% * 0.4795% (0.11 0.02 0.02) = 0.479% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 581 (0.75, 3.52, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (0.74, 1.15, 20.06 ppm): 9 chemical-shift based assignments, quality = 0.355, support = 0.502, residual support = 0.433: QD2 LEU 9 - QB ALA 33 11.111% * 34.0870% (0.39 0.63 0.49) = 34.087% kept QD1 LEU 9 - QB ALA 33 11.111% * 30.6591% (0.48 0.46 0.49) = 30.659% kept HG LEU 74 - QB ALA 33 11.111% * 11.0598% (0.10 0.79 1.04) = 11.060% kept HG12 ILE 100 - QB ALA 33 11.111% * 9.0431% (0.13 0.49 0.02) = 9.043% kept HG2 LYS+ 120 - QB ALA 33 11.111% * 6.4677% (0.31 0.15 0.02) = 6.468% kept QD1 ILE 68 - QB ALA 33 11.111% * 5.7080% (0.39 0.11 0.02) = 5.708% kept HG3 LYS+ 66 - QB ALA 33 11.111% * 1.4633% (0.53 0.02 0.02) = 1.463% kept HG3 LYS+ 44 - QB ALA 33 11.111% * 0.7854% (0.28 0.02 0.02) = 0.785% QG2 VAL 40 - QB ALA 33 11.111% * 0.7266% (0.26 0.02 0.02) = 0.727% Not enough total support, support cutoff is 0.70 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): 8 chemical-shift based assignments, quality = 0.343, support = 0.176, residual support = 0.0501: HN GLU- 109 - HB2 SER 88 12.500% * 33.1937% (0.50 0.12 0.11) = 33.194% kept HN VAL 99 - HB2 SER 88 12.500% * 25.4556% (0.13 0.36 0.02) = 25.456% kept HN LYS+ 108 - HB2 SER 88 12.500% * 23.9900% (0.27 0.16 0.02) = 23.990% kept HN GLU- 50 - HB2 SER 88 12.500% * 6.9556% (0.65 0.02 0.02) = 6.956% kept HN GLY 114 - HB2 SER 88 12.500% * 4.3040% (0.40 0.02 0.02) = 4.304% kept HN ASN 76 - HB2 SER 88 12.500% * 3.4541% (0.32 0.02 0.02) = 3.454% kept HN ALA 103 - HB2 SER 88 12.500% * 1.4043% (0.13 0.02 0.02) = 1.404% kept HN GLY 71 - HB2 SER 88 12.500% * 1.2428% (0.12 0.02 0.02) = 1.243% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 586 (8.24, 1.35, 19.51 ppm): 26 chemical-shift based assignments, quality = 0.327, support = 1.5, residual support = 5.3: O HN ALA 11 - QB ALA 11 3.846% * 51.6329% (0.11 10.0 1.49 7.67) = 51.633% kept HN GLU- 12 - QB ALA 11 3.846% * 39.4346% (0.68 1.0 1.75 3.35) = 39.435% kept HN LYS+ 81 - QB ALA 103 3.846% * 2.0303% (0.08 1.0 0.75 0.85) = 2.030% kept HN GLY 58 - QB ALA 103 3.846% * 1.2103% (0.08 1.0 0.47 0.02) = 1.210% kept HN GLN 16 - QB ALA 103 3.846% * 1.1860% (0.03 1.0 1.26 0.36) = 1.186% kept HN VAL 105 - QB ALA 103 3.846% * 0.7897% (0.02 1.0 1.15 0.16) = 0.790% HN LYS+ 81 - QB ALA 11 3.846% * 0.4410% (0.67 1.0 0.02 0.02) = 0.441% HN LEU 67 - QB ALA 11 3.846% * 0.4410% (0.67 1.0 0.02 0.02) = 0.441% HN MET 118 - QB ALA 11 3.846% * 0.4342% (0.66 1.0 0.02 0.02) = 0.434% HN GLY 58 - QB ALA 11 3.846% * 0.4154% (0.63 1.0 0.02 0.02) = 0.415% HN SER 49 - QB ALA 11 3.846% * 0.3603% (0.55 1.0 0.02 0.02) = 0.360% HN THR 106 - QB ALA 11 3.846% * 0.3267% (0.50 1.0 0.02 0.02) = 0.327% HN ASP- 115 - QB ALA 11 3.846% * 0.2911% (0.44 1.0 0.02 0.02) = 0.291% HN MET 118 - QB ALA 103 3.846% * 0.2364% (0.08 1.0 0.09 0.02) = 0.236% HN GLN 16 - QB ALA 11 3.846% * 0.1535% (0.23 1.0 0.02 0.02) = 0.153% HN VAL 94 - QB ALA 11 3.846% * 0.1251% (0.19 1.0 0.02 0.02) = 0.125% HN VAL 105 - QB ALA 11 3.846% * 0.1122% (0.17 1.0 0.02 0.02) = 0.112% HN HIS+ 7 - QB ALA 11 3.846% * 0.1122% (0.17 1.0 0.02 0.02) = 0.112% HN GLU- 12 - QB ALA 103 3.846% * 0.0552% (0.08 1.0 0.02 0.02) = 0.055% HN LEU 67 - QB ALA 103 3.846% * 0.0541% (0.08 1.0 0.02 0.02) = 0.054% HN SER 49 - QB ALA 103 3.846% * 0.0442% (0.07 1.0 0.02 0.02) = 0.044% HN THR 106 - QB ALA 103 3.846% * 0.0401% (0.06 1.0 0.02 0.02) = 0.040% HN ASP- 115 - QB ALA 103 3.846% * 0.0357% (0.05 1.0 0.02 0.02) = 0.036% HN VAL 94 - QB ALA 103 3.846% * 0.0154% (0.02 1.0 0.02 0.02) = 0.015% HN HIS+ 7 - QB ALA 103 3.846% * 0.0138% (0.02 1.0 0.02 0.02) = 0.014% HN ALA 11 - QB ALA 103 3.846% * 0.0085% (0.01 1.0 0.02 0.02) = 0.009% Peak 587 (4.26, 1.35, 19.48 ppm): 38 chemical-shift based assignments, quality = 0.178, support = 1.43, residual support = 5.69: HD3 PRO 52 - QB ALA 11 2.632% * 40.4894% (0.25 1.30 1.59) = 40.489% kept HD3 PRO 52 - QB ALA 103 2.632% * 16.6907% (0.03 4.29 22.09) = 16.691% kept HA PRO 52 - QB ALA 103 2.632% * 6.0112% (0.05 1.06 22.09) = 6.011% kept HA VAL 73 - QB ALA 103 2.632% * 5.2254% (0.04 1.01 0.42) = 5.225% kept HA GLU- 56 - QB ALA 103 2.632% * 5.1832% (0.07 0.56 0.11) = 5.183% kept HA PRO 59 - QB ALA 103 2.632% * 4.2289% (0.05 0.66 0.02) = 4.229% kept HD3 PRO 59 - QB ALA 103 2.632% * 2.3685% (0.05 0.42 0.02) = 2.368% kept HA GLU- 18 - QB ALA 11 2.632% * 1.4943% (0.60 0.02 0.02) = 1.494% kept HA GLU- 56 - QB ALA 11 2.632% * 1.4811% (0.60 0.02 0.02) = 1.481% kept HA GLU- 75 - QB ALA 11 2.632% * 1.4421% (0.58 0.02 0.02) = 1.442% kept HA2 GLY 114 - QB ALA 11 2.632% * 1.4136% (0.57 0.02 0.02) = 1.414% kept HA HIS+ 4 - QB ALA 11 2.632% * 1.2962% (0.52 0.02 0.02) = 1.296% kept HA GLU- 54 - QB ALA 103 2.632% * 1.2156% (0.02 0.58 0.02) = 1.216% kept HA ARG+ 84 - QB ALA 11 2.632% * 1.0851% (0.44 0.02 0.02) = 1.085% kept HA LYS+ 108 - QB ALA 11 2.632% * 1.0851% (0.44 0.02 0.02) = 1.085% kept HA PRO 59 - QB ALA 11 2.632% * 1.0265% (0.41 0.02 0.02) = 1.026% kept HA VAL 65 - QB ALA 11 2.632% * 1.0265% (0.41 0.02 0.02) = 1.026% kept HA SER 85 - QB ALA 11 2.632% * 0.9064% (0.37 0.02 0.02) = 0.906% HD3 PRO 59 - QB ALA 11 2.632% * 0.9064% (0.37 0.02 0.02) = 0.906% HA PRO 52 - QB ALA 11 2.632% * 0.9064% (0.37 0.02 1.59) = 0.906% HA ALA 91 - QB ALA 11 2.632% * 0.8460% (0.34 0.02 0.02) = 0.846% HA VAL 73 - QB ALA 11 2.632% * 0.8299% (0.33 0.02 0.02) = 0.830% HA HIS+ 8 - QB ALA 11 2.632% * 0.4612% (0.19 0.02 0.02) = 0.461% HA GLU- 54 - QB ALA 11 2.632% * 0.3327% (0.13 0.02 0.02) = 0.333% HA SER 49 - QB ALA 11 2.632% * 0.2957% (0.12 0.02 0.02) = 0.296% HA THR 106 - QB ALA 11 2.632% * 0.2957% (0.12 0.02 0.02) = 0.296% HA GLU- 18 - QB ALA 103 2.632% * 0.1868% (0.08 0.02 0.02) = 0.187% HA GLU- 75 - QB ALA 103 2.632% * 0.1803% (0.07 0.02 0.02) = 0.180% HA2 GLY 114 - QB ALA 103 2.632% * 0.1767% (0.07 0.02 0.02) = 0.177% HA HIS+ 4 - QB ALA 103 2.632% * 0.1621% (0.07 0.02 0.02) = 0.162% HA LYS+ 108 - QB ALA 103 2.632% * 0.1357% (0.05 0.02 0.02) = 0.136% HA ARG+ 84 - QB ALA 103 2.632% * 0.1357% (0.05 0.02 0.02) = 0.136% HA VAL 65 - QB ALA 103 2.632% * 0.1283% (0.05 0.02 0.02) = 0.128% HA SER 85 - QB ALA 103 2.632% * 0.1133% (0.05 0.02 0.02) = 0.113% HA ALA 91 - QB ALA 103 2.632% * 0.1058% (0.04 0.02 0.02) = 0.106% HA HIS+ 8 - QB ALA 103 2.632% * 0.0577% (0.02 0.02 0.02) = 0.058% HA SER 49 - QB ALA 103 2.632% * 0.0370% (0.01 0.02 0.02) = 0.037% HA THR 106 - QB ALA 103 2.632% * 0.0370% (0.01 0.02 0.02) = 0.037% Peak 588 (4.13, 4.13, 60.97 ppm): 1 diagonal assignment: HB2 SER 88 - HB2 SER 88 (0.47) kept Peak 608 (1.38, 4.28, 61.15 ppm): 10 chemical-shift based assignments, quality = 0.0638, support = 0.02, residual support = 0.02: QG2 THR 39 - HA PRO 59 10.000% * 15.3765% (0.08 0.02 0.02) = 15.377% kept HB2 LYS+ 120 - HA PRO 59 10.000% * 15.2066% (0.08 0.02 0.02) = 15.207% kept HB3 LYS+ 20 - HA PRO 59 10.000% * 14.9719% (0.08 0.02 0.02) = 14.972% kept HB2 LYS+ 20 - HA PRO 59 10.000% * 14.9719% (0.08 0.02 0.02) = 14.972% kept QB ALA 91 - HA PRO 59 10.000% * 9.4096% (0.05 0.02 0.02) = 9.410% kept HG LEU 74 - HA PRO 59 10.000% * 7.5946% (0.04 0.02 0.02) = 7.595% kept HD3 LYS+ 20 - HA PRO 59 10.000% * 7.5514% (0.04 0.02 0.02) = 7.551% kept HG3 ARG+ 22 - HA PRO 59 10.000% * 6.3779% (0.03 0.02 0.02) = 6.378% kept HG13 ILE 19 - HA PRO 59 10.000% * 5.8225% (0.03 0.02 0.02) = 5.823% kept HG3 LYS+ 20 - HA PRO 59 10.000% * 2.7169% (0.01 0.02 0.02) = 2.717% kept Not enough support, support cutoff is 0.35 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 (0.20) 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): 16 chemical-shift based assignments, quality = 0.559, support = 1.2, residual support = 0.901: T QD1 ILE 100 - HB2 SER 88 6.250% * 91.9245% (0.58 10.00 1.29 0.98) = 91.924% kept T HG3 LYS+ 111 - HB2 SER 88 6.250% * 4.6894% (0.31 10.00 0.12 0.02) = 4.689% kept QD2 LEU 17 - HB2 SER 88 6.250% * 1.4708% (0.47 1.00 0.26 0.02) = 1.471% kept HB ILE 101 - HB2 SER 88 6.250% * 0.6834% (0.18 1.00 0.31 0.02) = 0.683% QG1 VAL 13 - HB2 SER 88 6.250% * 0.1570% (0.65 1.00 0.02 0.02) = 0.157% HG2 LYS+ 113 - HB2 SER 88 6.250% * 0.1519% (0.62 1.00 0.02 0.02) = 0.152% QD1 ILE 29 - HB2 SER 88 6.250% * 0.1519% (0.62 1.00 0.02 0.02) = 0.152% QG1 VAL 94 - HB2 SER 88 6.250% * 0.1453% (0.60 1.00 0.02 0.02) = 0.145% HG3 LYS+ 113 - HB2 SER 88 6.250% * 0.1315% (0.54 1.00 0.02 0.02) = 0.131% QG2 VAL 13 - HB2 SER 88 6.250% * 0.1018% (0.42 1.00 0.02 0.02) = 0.102% QD2 LEU 90 - HB2 SER 88 6.250% * 0.0955% (0.39 1.00 0.02 0.02) = 0.095% HG2 LYS+ 117 - HB2 SER 88 6.250% * 0.0891% (0.37 1.00 0.02 0.02) = 0.089% HG3 LYS+ 117 - HB2 SER 88 6.250% * 0.0647% (0.27 1.00 0.02 0.02) = 0.065% HG LEU 74 - HB2 SER 88 6.250% * 0.0583% (0.24 1.00 0.02 0.02) = 0.058% QD2 LEU 67 - HB2 SER 88 6.250% * 0.0537% (0.22 1.00 0.02 0.02) = 0.054% QB ALA 93 - HB2 SER 88 6.250% * 0.0311% (0.13 1.00 0.02 0.02) = 0.031% 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): 18 chemical-shift based assignments, quality = 0.833, support = 2.31, residual support = 5.4: HN GLY 92 - QB ALA 91 5.556% * 83.5792% (0.87 2.71 6.46) = 83.579% kept HN GLU- 18 - QB ALA 91 5.556% * 10.5225% (0.74 0.40 0.02) = 10.522% kept HN GLU- 107 - QB ALA 91 5.556% * 1.9852% (0.74 0.08 0.02) = 1.985% kept HN LYS+ 113 - QB ALA 91 5.556% * 1.9742% (0.61 0.09 0.02) = 1.974% kept HN LEU 74 - QB ALA 91 5.556% * 1.1824% (0.27 0.12 0.02) = 1.182% kept HN GLU- 10 - QB ALA 91 5.556% * 0.4070% (0.57 0.02 0.02) = 0.407% HN GLY 92 - QB ALA 37 5.556% * 0.0405% (0.06 0.02 0.02) = 0.040% HN GLY 92 - QB ALA 42 5.556% * 0.0394% (0.06 0.02 0.02) = 0.039% HN GLU- 18 - QB ALA 37 5.556% * 0.0345% (0.05 0.02 0.02) = 0.034% HN GLU- 107 - QB ALA 37 5.556% * 0.0345% (0.05 0.02 0.02) = 0.034% HN GLU- 18 - QB ALA 42 5.556% * 0.0335% (0.05 0.02 0.02) = 0.034% HN GLU- 107 - QB ALA 42 5.556% * 0.0335% (0.05 0.02 0.02) = 0.034% HN LYS+ 113 - QB ALA 37 5.556% * 0.0283% (0.04 0.02 0.02) = 0.028% HN LYS+ 113 - QB ALA 42 5.556% * 0.0276% (0.04 0.02 0.02) = 0.028% HN GLU- 10 - QB ALA 37 5.556% * 0.0267% (0.04 0.02 0.02) = 0.027% HN GLU- 10 - QB ALA 42 5.556% * 0.0260% (0.04 0.02 0.02) = 0.026% HN LEU 74 - QB ALA 37 5.556% * 0.0127% (0.02 0.02 0.02) = 0.013% HN LEU 74 - QB ALA 42 5.556% * 0.0124% (0.02 0.02 0.02) = 0.012% Peak 674 (8.29, 1.37, 18.89 ppm): 9 chemical-shift based assignments, quality = 0.881, support = 2.68, residual support = 6.3: O HN ALA 91 - QB ALA 91 11.111% * 99.2378% (0.89 10.0 2.70 6.35) = 99.238% kept HN ASP- 28 - QB ALA 91 11.111% * 0.3971% (0.89 1.0 0.08 0.02) = 0.397% HN LEU 9 - QB ALA 91 11.111% * 0.1066% (0.95 1.0 0.02 0.02) = 0.107% HN HIS+ 8 - QB ALA 91 11.111% * 0.0964% (0.86 1.0 0.02 0.02) = 0.096% HN ASN 89 - QB ALA 91 11.111% * 0.0609% (0.54 1.0 0.02 0.02) = 0.061% HN VAL 99 - QB ALA 91 11.111% * 0.0442% (0.40 1.0 0.02 0.02) = 0.044% HN HIS+ 7 - QB ALA 91 11.111% * 0.0239% (0.21 1.0 0.02 0.02) = 0.024% HN GLN 16 - QB ALA 91 11.111% * 0.0166% (0.15 1.0 0.02 0.02) = 0.017% HN ASN 76 - QB ALA 91 11.111% * 0.0166% (0.15 1.0 0.02 0.02) = 0.017% Peak 675 (7.77, 1.43, 18.94 ppm): 7 chemical-shift based assignments, quality = 0.426, support = 2.18, residual support = 7.91: O HN ALA 37 - QB ALA 37 14.286% * 99.2857% (0.43 10.0 2.19 7.97) = 99.286% kept HE22 GLN 16 - QB ALA 37 14.286% * 0.3926% (0.15 1.0 0.22 0.02) = 0.393% HN SER 124 - QB ALA 37 14.286% * 0.0993% (0.43 1.0 0.02 0.02) = 0.099% HN VAL 125 - QB ALA 37 14.286% * 0.0900% (0.39 1.0 0.02 0.02) = 0.090% HN THR 46 - QB ALA 37 14.286% * 0.0465% (0.20 1.0 0.02 0.02) = 0.047% HE21 GLN 16 - QB ALA 37 14.286% * 0.0435% (0.19 1.0 0.02 0.02) = 0.043% HN VAL 87 - QB ALA 37 14.286% * 0.0423% (0.18 1.0 0.02 0.02) = 0.042% 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): 13 chemical-shift based assignments, quality = 0.344, support = 1.63, residual support = 6.54: O T HA ALA 37 - QB ALA 37 7.692% * 71.7238% (0.39 10.0 10.00 1.76 7.97) = 71.724% kept T HD3 PRO 52 - QB ALA 37 7.692% * 21.3043% (0.18 1.0 10.00 1.29 2.90) = 21.304% kept HA THR 38 - QB ALA 37 7.692% * 4.7896% (0.29 1.0 1.00 1.84 4.45) = 4.790% kept HA TRP 51 - QB ALA 37 7.692% * 1.7232% (0.51 1.0 1.00 0.37 0.02) = 1.723% kept HA VAL 73 - QB ALA 37 7.692% * 0.0966% (0.53 1.0 1.00 0.02 0.02) = 0.097% HA SER 88 - QB ALA 37 7.692% * 0.0953% (0.52 1.0 1.00 0.02 0.02) = 0.095% HA ASN 57 - QB ALA 37 7.692% * 0.0755% (0.42 1.0 1.00 0.02 0.02) = 0.075% HA LYS+ 60 - QB ALA 37 7.692% * 0.0639% (0.35 1.0 1.00 0.02 0.02) = 0.064% HB3 HIS+ 4 - QB ALA 37 7.692% * 0.0337% (0.19 1.0 1.00 0.02 0.02) = 0.034% HA THR 24 - QB ALA 37 7.692% * 0.0275% (0.15 1.0 1.00 0.02 0.02) = 0.027% HA2 GLY 26 - QB ALA 37 7.692% * 0.0246% (0.14 1.0 1.00 0.02 0.02) = 0.025% HA HIS+ 14 - QB ALA 37 7.692% * 0.0246% (0.14 1.0 1.00 0.02 0.02) = 0.025% HA LYS+ 117 - QB ALA 37 7.692% * 0.0173% (0.10 1.0 1.00 0.02 0.02) = 0.017% 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): 19 chemical-shift based assignments, quality = 0.616, support = 0.785, residual support = 2.04: HD3 PRO 52 - QB ALA 91 5.263% * 41.1884% (0.42 1.51 4.93) = 41.188% kept HA HIS+ 8 - QB ALA 91 5.263% * 22.3675% (0.96 0.36 0.02) = 22.367% kept HA GLU- 54 - QB ALA 91 5.263% * 17.6450% (0.90 0.30 0.02) = 17.645% kept HA VAL 73 - QB ALA 91 5.263% * 9.1390% (0.43 0.33 0.02) = 9.139% kept HA PRO 59 - QB ALA 91 5.263% * 1.1384% (0.88 0.02 0.02) = 1.138% kept HA SER 49 - QB ALA 91 5.263% * 1.1384% (0.88 0.02 0.02) = 1.138% kept HA LYS+ 108 - QB ALA 91 5.263% * 1.1010% (0.85 0.02 0.02) = 1.101% kept HA HIS+ 4 - QB ALA 91 5.263% * 0.9217% (0.71 0.02 0.02) = 0.922% HA2 GLY 114 - QB ALA 91 5.263% * 0.7699% (0.59 0.02 0.02) = 0.770% HA ALA 42 - QB ALA 91 5.263% * 0.6678% (0.51 0.02 0.02) = 0.668% HA GLU- 56 - QB ALA 91 5.263% * 0.6178% (0.48 0.02 0.02) = 0.618% HA LYS+ 110 - QB ALA 91 5.263% * 0.6178% (0.48 0.02 0.02) = 0.618% HB3 SER 49 - QB ALA 91 5.263% * 0.5691% (0.44 0.02 0.02) = 0.569% HA GLU- 18 - QB ALA 91 5.263% * 0.5218% (0.40 0.02 0.02) = 0.522% HA GLU- 12 - QB ALA 91 5.263% * 0.5218% (0.40 0.02 0.02) = 0.522% HA GLU- 75 - QB ALA 91 5.263% * 0.3529% (0.27 0.02 0.02) = 0.353% HA ALA 11 - QB ALA 91 5.263% * 0.3165% (0.24 0.02 0.02) = 0.317% HB3 HIS+ 14 - QB ALA 91 5.263% * 0.2223% (0.17 0.02 0.02) = 0.222% HA LYS+ 44 - QB ALA 91 5.263% * 0.1827% (0.14 0.02 0.02) = 0.183% 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 37 - QB ALA 37 (0.47) kept Peak 698 (8.60, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 699 (8.00, 1.56, 18.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 700 (7.74, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 701 (4.23, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 702 (4.03, 1.56, 18.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 705 (1.56, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 710 (1.07, 1.56, 18.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 712 (0.93, 1.56, 18.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (0.39, 3.87, 59.82 ppm): 3 chemical-shift based assignments, quality = 0.172, support = 0.02, residual support = 0.02: T QD1 ILE 48 - HB3 SER 88 33.333% * 87.3717% (0.18 10.00 0.02 0.02) = 87.372% kept HG12 ILE 48 - HB3 SER 88 33.333% * 8.7372% (0.18 1.00 0.02 0.02) = 8.737% kept HG13 ILE 48 - HB3 SER 88 33.333% * 3.8911% (0.08 1.00 0.02 0.02) = 3.891% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 716 (8.37, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.274, support = 2.44, residual support = 10.7: O HN ALA 103 - QB ALA 103 25.000% * 99.3527% (0.28 10.0 2.46 10.81) = 99.353% kept HN GLY 71 - QB ALA 103 25.000% * 0.5086% (0.28 1.0 0.10 0.02) = 0.509% HN LYS+ 108 - QB ALA 103 25.000% * 0.0864% (0.24 1.0 0.02 0.02) = 0.086% HN GLU- 109 - QB ALA 103 25.000% * 0.0524% (0.15 1.0 0.02 0.02) = 0.052% Peak 717 (8.23, 3.87, 59.76 ppm): 12 chemical-shift based assignments, quality = 0.116, support = 0.0406, residual support = 0.0227: HN THR 106 - HB3 SER 88 8.333% * 20.6759% (0.06 0.12 0.02) = 20.676% kept HN SER 49 - HB3 SER 88 8.333% * 10.1208% (0.17 0.02 0.02) = 10.121% kept HN GLY 58 - HB3 SER 88 8.333% * 9.7673% (0.16 0.02 0.02) = 9.767% kept HN MET 118 - HB3 SER 88 8.333% * 9.3427% (0.15 0.02 0.02) = 9.343% kept HN LYS+ 81 - HB3 SER 88 8.333% * 9.0767% (0.15 0.02 0.02) = 9.077% kept HN LEU 67 - HB3 SER 88 8.333% * 9.0767% (0.15 0.02 0.02) = 9.077% kept HN GLU- 12 - HB3 SER 88 8.333% * 8.1041% (0.13 0.02 0.02) = 8.104% kept HN VAL 94 - HB3 SER 88 8.333% * 6.5472% (0.11 0.02 0.02) = 6.547% kept HN VAL 105 - HB3 SER 88 8.333% * 6.1386% (0.10 0.02 0.02) = 6.139% kept HN ALA 11 - HB3 SER 88 8.333% * 4.5375% (0.07 0.02 0.02) = 4.537% kept HN GLU- 45 - HB3 SER 88 8.333% * 3.7985% (0.06 0.02 0.02) = 3.798% kept HN ASP- 115 - HB3 SER 88 8.333% * 2.8140% (0.05 0.02 0.12) = 2.814% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 718 (8.26, 3.69, 59.69 ppm): 13 chemical-shift based assignments, quality = 0.248, support = 2.69, residual support = 6.34: O HN LYS+ 81 - HA LYS+ 81 7.692% * 95.8287% (0.24 10.0 2.80 6.58) = 95.829% kept HN GLN 16 - HA LYS+ 81 7.692% * 2.9832% (0.50 1.0 0.30 1.17) = 2.983% kept HN ASP- 115 - HA LYS+ 81 7.692% * 0.2119% (0.54 1.0 0.02 0.02) = 0.212% HN THR 106 - HA LYS+ 81 7.692% * 0.2063% (0.52 1.0 0.02 0.02) = 0.206% HN HIS+ 7 - HA LYS+ 81 7.692% * 0.1785% (0.45 1.0 0.02 0.02) = 0.179% HN GLU- 12 - HA LYS+ 81 7.692% * 0.1210% (0.31 1.0 0.02 0.02) = 0.121% HN LEU 67 - HA LYS+ 81 7.692% * 0.0958% (0.24 1.0 0.02 0.02) = 0.096% HN ASN 89 - HA LYS+ 81 7.692% * 0.0958% (0.24 1.0 0.02 0.02) = 0.096% HN MET 118 - HA LYS+ 81 7.692% * 0.0879% (0.22 1.0 0.02 0.02) = 0.088% HN GLY 58 - HA LYS+ 81 7.692% * 0.0729% (0.18 1.0 0.02 0.02) = 0.073% HN SER 49 - HA LYS+ 81 7.692% * 0.0476% (0.12 1.0 0.02 0.02) = 0.048% HN HIS+ 8 - HA LYS+ 81 7.692% * 0.0374% (0.09 1.0 0.02 0.26) = 0.037% HN ASP- 28 - HA LYS+ 81 7.692% * 0.0330% (0.08 1.0 0.02 0.02) = 0.033% Peak 719 (4.53, 1.30, 18.21 ppm): 8 chemical-shift based assignments, quality = 0.0748, support = 2.66, residual support = 11.9: HD3 PRO 52 - QB ALA 103 12.500% * 51.5116% (0.07 4.29 22.09) = 51.512% kept HB THR 46 - QB ALA 103 12.500% * 16.9278% (0.07 1.43 2.58) = 16.928% kept HA VAL 73 - QB ALA 103 12.500% * 12.6183% (0.07 1.01 0.42) = 12.618% kept HA LEU 17 - QB ALA 103 12.500% * 8.4636% (0.16 0.29 0.02) = 8.464% kept HA LYS+ 55 - QB ALA 103 12.500% * 8.1754% (0.07 0.69 0.25) = 8.175% kept HA LYS+ 78 - QB ALA 103 12.500% * 0.9155% (0.26 0.02 0.02) = 0.916% HA GLU- 10 - QB ALA 103 12.500% * 0.8508% (0.24 0.02 0.02) = 0.851% HA THR 79 - QB ALA 103 12.500% * 0.5371% (0.15 0.02 0.02) = 0.537% 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: HB3 SER 88 - HB3 SER 88 (0.15) kept Peak 723 (3.76, 1.30, 18.20 ppm): 6 chemical-shift based assignments, quality = 0.198, support = 2.25, residual support = 7.8: T HD3 PRO 104 - QB ALA 103 16.667% * 79.5160% (0.20 10.00 1.76 4.36) = 79.516% kept HD3 PRO 52 - QB ALA 103 16.667% * 19.6493% (0.20 1.00 4.29 22.09) = 19.649% kept HA ILE 48 - QB ALA 103 16.667% * 0.6419% (0.23 1.00 0.12 0.02) = 0.642% HB3 SER 27 - QB ALA 103 16.667% * 0.1156% (0.26 1.00 0.02 0.02) = 0.116% HA LEU 43 - QB ALA 103 16.667% * 0.0529% (0.12 1.00 0.02 0.02) = 0.053% HA LYS+ 44 - QB ALA 103 16.667% * 0.0244% (0.05 1.00 0.02 0.02) = 0.024% Peak 724 (3.70, 3.69, 59.64 ppm): 1 diagonal assignment: HA LYS+ 81 - HA LYS+ 81 (0.18) kept Peak 725 (3.61, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.167, support = 2.88, residual support = 14.2: HD3 PRO 52 - QB ALA 103 25.000% * 55.7268% (0.24 1.00 4.29 22.09) = 55.727% kept T HD2 PRO 104 - QB ALA 103 25.000% * 42.5431% (0.07 10.00 1.14 4.36) = 42.543% kept HA ILE 48 - QB ALA 103 25.000% * 1.5490% (0.23 1.00 0.12 0.02) = 1.549% kept HD2 PRO 112 - QB ALA 103 25.000% * 0.1811% (0.17 1.00 0.02 0.02) = 0.181% Peak 726 (2.05, 3.87, 59.76 ppm): 14 chemical-shift based assignments, quality = 0.0831, support = 0.843, residual support = 4.33: T HD3 PRO 52 - HB3 SER 88 7.143% * 75.2757% (0.07 10.00 1.06 5.75) = 75.276% kept T HG3 PRO 86 - HB3 SER 88 7.143% * 14.6035% (0.16 10.00 0.08 0.02) = 14.603% kept HB3 LYS+ 110 - HB3 SER 88 7.143% * 5.4641% (0.13 1.00 0.39 0.02) = 5.464% kept HG3 ARG+ 53 - HB3 SER 88 7.143% * 2.6636% (0.07 1.00 0.35 0.02) = 2.664% kept HB3 GLU- 10 - HB3 SER 88 7.143% * 0.3694% (0.17 1.00 0.02 0.02) = 0.369% HB2 GLU- 45 - HB3 SER 88 7.143% * 0.3686% (0.17 1.00 0.02 0.02) = 0.369% HB VAL 62 - HB3 SER 88 7.143% * 0.3410% (0.16 1.00 0.02 0.02) = 0.341% HB3 GLU- 75 - HB3 SER 88 7.143% * 0.2607% (0.12 1.00 0.02 0.02) = 0.261% HB3 GLU- 107 - HB3 SER 88 7.143% * 0.2240% (0.11 1.00 0.02 0.02) = 0.224% HB3 GLU- 45 - HB3 SER 88 7.143% * 0.1656% (0.08 1.00 0.02 0.02) = 0.166% HB2 LYS+ 44 - HB3 SER 88 7.143% * 0.0921% (0.04 1.00 0.02 0.02) = 0.092% HB2 PRO 112 - HB3 SER 88 7.143% * 0.0647% (0.03 1.00 0.02 0.02) = 0.065% HB3 LYS+ 120 - HB3 SER 88 7.143% * 0.0570% (0.03 1.00 0.02 0.02) = 0.057% HB3 PRO 112 - HB3 SER 88 7.143% * 0.0500% (0.02 1.00 0.02 0.02) = 0.050% 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): 12 chemical-shift based assignments, quality = 0.145, support = 0.844, residual support = 0.895: T HB2 HIS+ 8 - HA LYS+ 81 8.333% * 55.5894% (0.21 10.00 0.58 0.26) = 55.589% kept T HD3 PRO 52 - HA LYS+ 81 8.333% * 41.6931% (0.07 10.00 1.25 1.80) = 41.693% kept HB2 GLU- 18 - HA LYS+ 81 8.333% * 0.3633% (0.39 1.00 0.02 0.02) = 0.363% HB3 GLU- 18 - HA LYS+ 81 8.333% * 0.3625% (0.39 1.00 0.02 0.02) = 0.363% HG2 LYS+ 66 - HA LYS+ 81 8.333% * 0.3437% (0.37 1.00 0.02 0.02) = 0.344% HB3 MET 126 - HA LYS+ 81 8.333% * 0.3437% (0.37 1.00 0.02 0.02) = 0.344% HB VAL 99 - HA LYS+ 81 8.333% * 0.3035% (0.33 1.00 0.02 0.02) = 0.303% HD3 LYS+ 55 - HA LYS+ 81 8.333% * 0.3035% (0.33 1.00 0.02 0.02) = 0.303% HD3 LYS+ 66 - HA LYS+ 81 8.333% * 0.3035% (0.33 1.00 0.02 0.02) = 0.303% HG3 ARG+ 84 - HA LYS+ 81 8.333% * 0.1912% (0.21 1.00 0.02 0.02) = 0.191% HB3 MET 97 - HA LYS+ 81 8.333% * 0.1121% (0.12 1.00 0.02 0.02) = 0.112% HB3 ARG+ 22 - HA LYS+ 81 8.333% * 0.0906% (0.10 1.00 0.02 0.02) = 0.091% Not enough quality. Peak unassigned. 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): 6 chemical-shift based assignments, quality = 0.318, support = 0.643, residual support = 0.848: T QB ALA 103 - HA LYS+ 81 16.667% * 91.0191% (0.33 10.00 0.62 0.85) = 91.019% kept HG LEU 74 - HA LYS+ 81 16.667% * 8.5595% (0.22 1.00 0.88 0.87) = 8.559% kept QG2 THR 46 - HA LYS+ 81 16.667% * 0.1547% (0.17 1.00 0.02 0.02) = 0.155% QB ALA 11 - HA LYS+ 81 16.667% * 0.1104% (0.12 1.00 0.02 0.02) = 0.110% HB2 LYS+ 55 - HA LYS+ 81 16.667% * 0.0908% (0.10 1.00 0.02 0.02) = 0.091% HB2 LEU 17 - HA LYS+ 81 16.667% * 0.0655% (0.07 1.00 0.02 0.02) = 0.065% Peak 734 (1.31, 1.31, 18.21 ppm): 1 diagonal assignment: QB ALA 103 - QB ALA 103 (0.28) kept Peak 746 (8.91, 0.71, 17.81 ppm): 6 chemical-shift based assignments, quality = 0.412, support = 3.35, residual support = 15.5: HN GLN 102 - QG2 ILE 101 16.667% * 99.2286% (0.41 3.37 15.66) = 99.229% kept HN GLN 102 - HG3 LYS+ 66 16.667% * 0.4353% (0.31 0.02 0.02) = 0.435% HN PHE 21 - QG2 ILE 101 16.667% * 0.1090% (0.08 0.02 0.02) = 0.109% HN ASP- 36 - QG2 ILE 101 16.667% * 0.0842% (0.06 0.02 0.02) = 0.084% HN PHE 21 - HG3 LYS+ 66 16.667% * 0.0806% (0.06 0.02 0.02) = 0.081% HN ASP- 36 - HG3 LYS+ 66 16.667% * 0.0623% (0.04 0.02 0.02) = 0.062% Peak 747 (8.83, 0.68, 17.95 ppm): 3 chemical-shift based assignments, quality = 0.216, support = 0.351, residual support = 0.131: HN LYS+ 60 - QG2 ILE 101 33.333% * 91.7842% (0.22 0.38 0.14) = 91.784% kept HN LYS+ 32 - QG2 ILE 101 33.333% * 4.3404% (0.20 0.02 0.02) = 4.340% kept HN ASN 57 - QG2 ILE 101 33.333% * 3.8754% (0.18 0.02 0.02) = 3.875% kept Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 748 (8.75, 0.86, 17.86 ppm): 4 chemical-shift based assignments, quality = 0.656, support = 3.18, residual support = 7.27: HN ILE 101 - QG2 ILE 100 25.000% * 90.0775% (0.67 3.50 8.07) = 90.077% kept HN PHE 34 - QG2 ILE 100 25.000% * 8.8696% (0.57 0.41 0.02) = 8.870% kept HN VAL 62 - QG2 ILE 100 25.000% * 0.5633% (0.73 0.02 0.02) = 0.563% HN GLU- 56 - QG2 ILE 100 25.000% * 0.4897% (0.64 0.02 0.02) = 0.490% Peak 749 (8.39, 0.68, 17.95 ppm): 3 chemical-shift based assignments, quality = 0.0908, support = 1.42, residual support = 1.12: HN ALA 103 - QG2 ILE 101 33.333% * 92.6478% (0.09 1.52 1.21) = 92.648% kept HN GLY 71 - QG2 ILE 101 33.333% * 6.7479% (0.10 0.10 0.02) = 6.748% kept HN LYS+ 108 - QG2 ILE 101 33.333% * 0.6043% (0.05 0.02 0.02) = 0.604% Not enough quality. Peak unassigned. Peak 750 (8.09, 4.37, 59.12 ppm): 9 chemical-shift based assignments, quality = 0.093, support = 2.68, residual support = 8.89: O HN SER 88 - HA SER 88 11.111% * 96.3795% (0.09 10.0 2.77 9.22) = 96.380% kept HE22 GLN 16 - HA SER 88 11.111% * 2.3341% (0.12 1.0 0.38 0.12) = 2.334% kept HN VAL 122 - HA SER 88 11.111% * 0.3014% (0.29 1.0 0.02 0.02) = 0.301% HN LYS+ 110 - HA SER 88 11.111% * 0.2268% (0.22 1.0 0.02 0.02) = 0.227% HN CYS 121 - HA SER 88 11.111% * 0.2145% (0.21 1.0 0.02 0.02) = 0.214% HN GLY 2 - HA SER 88 11.111% * 0.1768% (0.17 1.0 0.02 0.02) = 0.177% HN HIS+ 3 - HA SER 88 11.111% * 0.1768% (0.17 1.0 0.02 0.02) = 0.177% HN HIS+ 5 - HA SER 88 11.111% * 0.1284% (0.12 1.0 0.02 0.02) = 0.128% HN GLY 26 - HA SER 88 11.111% * 0.0618% (0.06 1.0 0.02 0.02) = 0.062% Peak 751 (7.97, 0.67, 17.97 ppm): 3 chemical-shift based assignments, quality = 0.184, support = 0.45, residual support = 0.436: HE22 GLN 16 - QG2 ILE 101 33.333% * 94.8123% (0.19 0.47 0.46) = 94.812% kept HN LEU 43 - QG2 ILE 101 33.333% * 2.6774% (0.12 0.02 0.02) = 2.677% kept HN LYS+ 72 - QG2 ILE 101 33.333% * 2.5103% (0.12 0.02 0.02) = 2.510% kept Not enough quality. Peak unassigned. 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): 2 chemical-shift based assignments, quality = 0.111, support = 0.02, residual support = 0.02: HA ILE 68 - QG2 ILE 101 50.000% * 73.1495% (0.13 0.02 0.02) = 73.150% kept HA PHE 34 - QG2 ILE 101 50.000% * 26.8505% (0.05 0.02 0.02) = 26.850% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 754 (4.95, 0.71, 17.82 ppm): 2 chemical-shift based assignments, quality = 0.0705, support = 0.02, residual support = 0.216: HA HIS+ 98 - QG2 ILE 101 50.000% * 62.0648% (0.08 0.02 0.34) = 62.065% kept HA HIS+ 98 - HG3 LYS+ 66 50.000% * 37.9352% (0.05 0.02 0.02) = 37.935% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 756 (4.54, 4.39, 59.28 ppm): 7 chemical-shift based assignments, quality = 0.216, support = 1.5, residual support = 5.64: T HD3 PRO 52 - HA SER 88 14.286% * 97.9830% (0.22 10.00 1.53 5.75) = 97.983% kept HA LEU 17 - HA SER 88 14.286% * 0.5150% (0.88 1.00 0.02 0.02) = 0.515% HA THR 79 - HA SER 88 14.286% * 0.5093% (0.87 1.00 0.02 0.02) = 0.509% HA GLU- 10 - HA SER 88 14.286% * 0.4796% (0.82 1.00 0.02 0.02) = 0.480% HA LYS+ 78 - HA SER 88 14.286% * 0.2734% (0.47 1.00 0.02 0.02) = 0.273% HA LYS+ 72 - HA SER 88 14.286% * 0.1296% (0.22 1.00 0.02 0.02) = 0.130% HA VAL 73 - HA SER 88 14.286% * 0.1102% (0.19 1.00 0.02 0.02) = 0.110% Peak 757 (4.47, 0.86, 17.88 ppm): 12 chemical-shift based assignments, quality = 0.524, support = 2.0, residual support = 16.2: O HA ILE 100 - QG2 ILE 100 8.333% * 66.5890% (0.64 10.0 1.00 1.96 19.55) = 66.589% kept T HD3 PRO 52 - QG2 ILE 100 8.333% * 25.2048% (0.24 1.0 10.00 2.28 10.33) = 25.205% kept HA ILE 101 - QG2 ILE 100 8.333% * 5.0384% (0.61 1.0 1.00 1.56 8.07) = 5.038% kept HA VAL 99 - QG2 ILE 100 8.333% * 2.7171% (0.31 1.0 1.00 1.63 6.27) = 2.717% kept HA ALA 103 - QG2 ILE 100 8.333% * 0.0819% (0.77 1.0 1.00 0.02 0.02) = 0.082% HA LYS+ 32 - QG2 ILE 100 8.333% * 0.0795% (0.75 1.0 1.00 0.02 0.02) = 0.080% HA PRO 86 - QG2 ILE 100 8.333% * 0.0741% (0.70 1.0 1.00 0.02 0.02) = 0.074% HA ASN 76 - QG2 ILE 100 8.333% * 0.0538% (0.51 1.0 1.00 0.02 0.02) = 0.054% HA VAL 73 - QG2 ILE 100 8.333% * 0.0509% (0.48 1.0 1.00 0.02 0.02) = 0.051% HA GLU- 50 - QG2 ILE 100 8.333% * 0.0467% (0.44 1.0 1.00 0.02 0.02) = 0.047% HA CYS 123 - QG2 ILE 100 8.333% * 0.0365% (0.34 1.0 1.00 0.02 0.02) = 0.036% HA SER 77 - QG2 ILE 100 8.333% * 0.0274% (0.26 1.0 1.00 0.02 0.02) = 0.027% Peak 758 (4.38, 4.37, 59.27 ppm): 1 diagonal assignment: HA SER 88 - HA SER 88 (0.41) kept Peak 759 (4.24, 0.71, 17.84 ppm): 38 chemical-shift based assignments, quality = 0.252, support = 1.33, residual support = 6.48: HD3 PRO 52 - QG2 ILE 101 2.632% * 26.3040% (0.22 2.19 15.01) = 26.304% kept HD3 PRO 52 - HG3 LYS+ 66 2.632% * 21.3866% (0.19 2.02 11.36) = 21.387% kept HA PRO 59 - QG2 ILE 101 2.632% * 20.3822% (0.50 0.75 0.19) = 20.382% kept HA VAL 73 - QG2 ILE 101 2.632% * 13.0671% (0.24 1.02 0.39) = 13.067% kept HA VAL 73 - HG3 LYS+ 66 2.632% * 5.6533% (0.21 0.50 0.21) = 5.653% kept HA GLU- 75 - QG2 ILE 101 2.632% * 2.5032% (0.19 0.24 0.02) = 2.503% kept HA GLU- 75 - HG3 LYS+ 66 2.632% * 1.6865% (0.17 0.18 0.02) = 1.686% kept HA LYS+ 108 - QG2 ILE 101 2.632% * 0.5303% (0.49 0.02 0.02) = 0.530% HA HIS+ 8 - QG2 ILE 101 2.632% * 0.5175% (0.48 0.02 0.02) = 0.517% HA PRO 59 - HG3 LYS+ 66 2.632% * 0.4763% (0.44 0.02 0.02) = 0.476% HA GLU- 54 - QG2 ILE 101 2.632% * 0.4682% (0.43 0.02 0.02) = 0.468% HA HIS+ 4 - QG2 ILE 101 2.632% * 0.4682% (0.43 0.02 0.02) = 0.468% HA LYS+ 108 - HG3 LYS+ 66 2.632% * 0.4669% (0.43 0.02 0.02) = 0.467% HA HIS+ 8 - HG3 LYS+ 66 2.632% * 0.4556% (0.42 0.02 0.02) = 0.456% HA SER 49 - QG2 ILE 101 2.632% * 0.4489% (0.41 0.02 0.02) = 0.449% HA GLU- 54 - HG3 LYS+ 66 2.632% * 0.4122% (0.38 0.02 0.02) = 0.412% HA HIS+ 4 - HG3 LYS+ 66 2.632% * 0.4122% (0.38 0.02 0.02) = 0.412% HA2 GLY 114 - QG2 ILE 101 2.632% * 0.4071% (0.37 0.02 0.02) = 0.407% HA SER 49 - HG3 LYS+ 66 2.632% * 0.3952% (0.36 0.02 0.02) = 0.395% HA2 GLY 114 - HG3 LYS+ 66 2.632% * 0.3584% (0.33 0.02 0.02) = 0.358% HA GLU- 56 - QG2 ILE 101 2.632% * 0.3400% (0.31 0.02 0.02) = 0.340% HA GLU- 56 - HG3 LYS+ 66 2.632% * 0.2993% (0.28 0.02 0.02) = 0.299% HA GLU- 18 - QG2 ILE 101 2.632% * 0.2949% (0.27 0.02 0.02) = 0.295% HA GLU- 18 - HG3 LYS+ 66 2.632% * 0.2597% (0.24 0.02 0.02) = 0.260% HA ALA 42 - QG2 ILE 101 2.632% * 0.2305% (0.21 0.02 0.02) = 0.230% HA LYS+ 110 - QG2 ILE 101 2.632% * 0.2104% (0.19 0.02 0.02) = 0.210% HA ALA 42 - HG3 LYS+ 66 2.632% * 0.2029% (0.19 0.02 0.02) = 0.203% HB3 SER 49 - QG2 ILE 101 2.632% * 0.1912% (0.18 0.02 0.02) = 0.191% HA LYS+ 110 - HG3 LYS+ 66 2.632% * 0.1852% (0.17 0.02 0.02) = 0.185% HA GLU- 12 - QG2 ILE 101 2.632% * 0.1730% (0.16 0.02 0.02) = 0.173% HB3 SER 49 - HG3 LYS+ 66 2.632% * 0.1683% (0.16 0.02 0.02) = 0.168% HA GLU- 12 - HG3 LYS+ 66 2.632% * 0.1523% (0.14 0.02 0.02) = 0.152% HA ALA 11 - QG2 ILE 101 2.632% * 0.0982% (0.09 0.02 0.02) = 0.098% HA ARG+ 84 - QG2 ILE 101 2.632% * 0.0865% (0.08 0.02 0.02) = 0.086% HA ALA 11 - HG3 LYS+ 66 2.632% * 0.0864% (0.08 0.02 0.02) = 0.086% HA LYS+ 44 - QG2 ILE 101 2.632% * 0.0771% (0.07 0.02 0.02) = 0.077% HA ARG+ 84 - HG3 LYS+ 66 2.632% * 0.0762% (0.07 0.02 0.02) = 0.076% HA LYS+ 44 - HG3 LYS+ 66 2.632% * 0.0678% (0.06 0.02 0.02) = 0.068% Peak 760 (4.15, 0.67, 17.97 ppm): 5 chemical-shift based assignments, quality = 0.0957, support = 2.12, residual support = 14.5: T HD3 PRO 52 - QG2 ILE 101 20.000% * 96.3928% (0.10 10.00 2.19 15.01) = 96.393% kept HB2 SER 88 - QG2 ILE 101 20.000% * 2.5629% (0.16 1.00 0.31 0.02) = 2.563% kept T HA LYS+ 44 - QG2 ILE 101 20.000% * 0.8444% (0.08 10.00 0.02 0.02) = 0.844% HA2 GLY 71 - QG2 ILE 101 20.000% * 0.1192% (0.12 1.00 0.02 0.02) = 0.119% HD2 PRO 59 - QG2 ILE 101 20.000% * 0.0808% (0.08 1.00 0.02 0.19) = 0.081% 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): 2 chemical-shift based assignments, quality = 0.834, support = 1.53, residual support = 11.4: T HD3 PRO 52 - HG2 LYS+ 66 50.000% * 99.9245% (0.83 10.00 1.54 11.36) = 99.925% kept HA ILE 48 - HG2 LYS+ 66 50.000% * 0.0755% (0.48 1.00 0.02 0.02) = 0.075% Peak 769 (3.46, 0.67, 17.98 ppm): 9 chemical-shift based assignments, quality = 0.182, support = 2.15, residual support = 14.7: T HD3 PRO 52 - QG2 ILE 101 11.111% * 98.0238% (0.19 10.00 2.19 15.01) = 98.024% kept T HA1 GLY 71 - QG2 ILE 101 11.111% * 0.9850% (0.19 10.00 0.02 0.02) = 0.985% T HA VAL 62 - QG2 ILE 101 11.111% * 0.4281% (0.08 10.00 0.02 0.02) = 0.428% T HA ILE 48 - QG2 ILE 101 11.111% * 0.2639% (0.05 10.00 0.02 0.02) = 0.264% HD3 PRO 31 - QG2 ILE 101 11.111% * 0.0961% (0.18 1.00 0.02 0.02) = 0.096% HA VAL 80 - QG2 ILE 101 11.111% * 0.0934% (0.18 1.00 0.02 0.02) = 0.093% HB3 PRO 31 - QG2 ILE 101 11.111% * 0.0796% (0.15 1.00 0.02 0.02) = 0.080% HB THR 79 - QG2 ILE 101 11.111% * 0.0161% (0.03 1.00 0.02 0.02) = 0.016% HB2 SER 69 - QG2 ILE 101 11.111% * 0.0141% (0.03 1.00 0.02 0.02) = 0.014% 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): 12 chemical-shift based assignments, quality = 0.475, support = 1.42, residual support = 10.7: T HD3 PRO 52 - HG2 LYS+ 66 8.333% * 87.9740% (0.46 10.00 1.54 11.36) = 87.974% kept HB3 PRO 52 - HG2 LYS+ 66 8.333% * 6.0321% (0.64 1.00 0.75 11.36) = 6.032% kept HG3 GLU- 75 - HG2 LYS+ 66 8.333% * 4.4413% (0.81 1.00 0.43 0.02) = 4.441% kept T HG3 MET 126 - HG2 LYS+ 66 8.333% * 0.4932% (0.20 10.00 0.02 0.02) = 0.493% HG3 GLU- 10 - HG2 LYS+ 66 8.333% * 0.2210% (0.88 1.00 0.02 0.02) = 0.221% HG2 GLU- 56 - HG2 LYS+ 66 8.333% * 0.2196% (0.87 1.00 0.02 0.02) = 0.220% HB VAL 80 - HG2 LYS+ 66 8.333% * 0.1609% (0.64 1.00 0.02 0.02) = 0.161% HG3 MET 118 - HG2 LYS+ 66 8.333% * 0.1344% (0.53 1.00 0.02 0.02) = 0.134% HG3 GLU- 107 - HG2 LYS+ 66 8.333% * 0.0911% (0.36 1.00 0.02 0.02) = 0.091% HA1 GLY 58 - HG2 LYS+ 66 8.333% * 0.0877% (0.35 1.00 0.02 0.02) = 0.088% HB2 GLU- 50 - HG2 LYS+ 66 8.333% * 0.0831% (0.33 1.00 0.02 0.02) = 0.083% HG3 GLU- 109 - HG2 LYS+ 66 8.333% * 0.0616% (0.24 1.00 0.02 0.02) = 0.062% Peak 780 (1.68, 1.68, 17.90 ppm): 1 diagonal assignment: HG2 LYS+ 66 - HG2 LYS+ 66 (0.72) kept Peak 781 (1.66, 0.86, 17.87 ppm): 12 chemical-shift based assignments, quality = 0.153, support = 2.1, residual support = 9.67: T HD3 PRO 52 - QG2 ILE 100 8.333% * 89.5933% (0.15 10.00 2.28 10.33) = 89.593% kept HB VAL 99 - QG2 ILE 100 8.333% * 6.5591% (0.24 1.00 0.94 6.27) = 6.559% kept HG3 ARG+ 84 - QG2 ILE 100 8.333% * 0.5001% (0.86 1.00 0.02 0.02) = 0.500% HB2 HIS+ 8 - QG2 ILE 100 8.333% * 0.5001% (0.86 1.00 0.02 0.02) = 0.500% HD3 LYS+ 66 - QG2 ILE 100 8.333% * 0.4658% (0.80 1.00 0.02 4.57) = 0.466% HB3 MET 97 - QG2 ILE 100 8.333% * 0.4377% (0.75 1.00 0.02 0.02) = 0.438% HG2 LYS+ 66 - QG2 ILE 100 8.333% * 0.4040% (0.69 1.00 0.02 4.57) = 0.404% HB3 ARG+ 22 - QG2 ILE 100 8.333% * 0.4040% (0.69 1.00 0.02 0.02) = 0.404% HB3 MET 126 - QG2 ILE 100 8.333% * 0.4040% (0.69 1.00 0.02 0.02) = 0.404% HB2 GLU- 18 - QG2 ILE 100 8.333% * 0.3060% (0.52 1.00 0.02 0.02) = 0.306% HB3 GLU- 18 - QG2 ILE 100 8.333% * 0.2857% (0.49 1.00 0.02 0.02) = 0.286% HD3 LYS+ 55 - QG2 ILE 100 8.333% * 0.1403% (0.24 1.00 0.02 0.02) = 0.140% Peak 782 (1.63, 0.71, 17.86 ppm): 30 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 22.8: O HG12 ILE 101 - QG2 ILE 101 3.333% * 87.9191% (0.55 10.0 2.33 24.98) = 87.919% kept HB ILE 100 - QG2 ILE 101 3.333% * 4.7531% (0.54 1.0 1.11 8.07) = 4.753% kept HB2 LEU 67 - HG3 LYS+ 66 3.333% * 3.8200% (0.32 1.0 1.52 4.71) = 3.820% kept HD3 PRO 52 - QG2 ILE 101 3.333% * 1.6956% (0.10 1.0 2.19 15.01) = 1.696% kept HD3 PRO 52 - HG3 LYS+ 66 3.333% * 0.8963% (0.06 1.0 2.02 11.36) = 0.896% HD2 LYS+ 120 - QG2 ILE 101 3.333% * 0.0921% (0.58 1.0 0.02 0.02) = 0.092% HG LEU 23 - QG2 ILE 101 3.333% * 0.0911% (0.57 1.0 0.02 0.33) = 0.091% HB2 LEU 67 - QG2 ILE 101 3.333% * 0.0879% (0.55 1.0 0.02 0.02) = 0.088% HG3 LYS+ 78 - QG2 ILE 101 3.333% * 0.0638% (0.40 1.0 0.02 0.02) = 0.064% HD2 LYS+ 120 - HG3 LYS+ 66 3.333% * 0.0527% (0.33 1.0 0.02 0.02) = 0.053% HG LEU 23 - HG3 LYS+ 66 3.333% * 0.0521% (0.33 1.0 0.02 0.02) = 0.052% HG12 ILE 101 - HG3 LYS+ 66 3.333% * 0.0503% (0.32 1.0 0.02 3.58) = 0.050% HB ILE 100 - HG3 LYS+ 66 3.333% * 0.0491% (0.31 1.0 0.02 4.57) = 0.049% HB3 ARG+ 22 - QG2 ILE 101 3.333% * 0.0452% (0.28 1.0 0.02 0.02) = 0.045% HB3 MET 97 - QG2 ILE 101 3.333% * 0.0382% (0.24 1.0 0.02 0.02) = 0.038% HG3 LYS+ 78 - HG3 LYS+ 66 3.333% * 0.0365% (0.23 1.0 0.02 0.02) = 0.037% HG2 LYS+ 110 - QG2 ILE 101 3.333% * 0.0317% (0.20 1.0 0.02 0.02) = 0.032% HG3 LYS+ 110 - QG2 ILE 101 3.333% * 0.0287% (0.18 1.0 0.02 0.02) = 0.029% HB3 ARG+ 22 - HG3 LYS+ 66 3.333% * 0.0259% (0.16 1.0 0.02 0.02) = 0.026% HB3 MET 97 - HG3 LYS+ 66 3.333% * 0.0219% (0.14 1.0 0.02 0.02) = 0.022% HB2 HIS+ 8 - QG2 ILE 101 3.333% * 0.0207% (0.13 1.0 0.02 0.02) = 0.021% HG3 ARG+ 84 - QG2 ILE 101 3.333% * 0.0207% (0.13 1.0 0.02 0.02) = 0.021% HB3 LEU 17 - QG2 ILE 101 3.333% * 0.0184% (0.12 1.0 0.02 0.02) = 0.018% HG2 LYS+ 110 - HG3 LYS+ 66 3.333% * 0.0181% (0.11 1.0 0.02 0.02) = 0.018% HG3 LYS+ 110 - HG3 LYS+ 66 3.333% * 0.0164% (0.10 1.0 0.02 0.02) = 0.016% HD3 LYS+ 32 - QG2 ILE 101 3.333% * 0.0126% (0.08 1.0 0.02 0.02) = 0.013% HG3 ARG+ 84 - HG3 LYS+ 66 3.333% * 0.0118% (0.07 1.0 0.02 0.02) = 0.012% HB2 HIS+ 8 - HG3 LYS+ 66 3.333% * 0.0118% (0.07 1.0 0.02 0.02) = 0.012% HB3 LEU 17 - HG3 LYS+ 66 3.333% * 0.0105% (0.07 1.0 0.02 0.02) = 0.011% HD3 LYS+ 32 - HG3 LYS+ 66 3.333% * 0.0072% (0.05 1.0 0.02 0.02) = 0.007% Peak 786 (1.40, 0.86, 17.83 ppm): 12 chemical-shift based assignments, quality = 0.362, support = 1.33, residual support = 2.88: T HG LEU 74 - QG2 ILE 100 8.333% * 74.4749% (0.40 10.00 1.54 2.94) = 74.475% kept T HB2 LYS+ 120 - QG2 ILE 100 8.333% * 24.1956% (0.27 10.00 0.75 2.84) = 24.196% kept QB ALA 42 - QG2 ILE 100 8.333% * 0.2240% (0.93 1.00 0.02 0.02) = 0.224% QB ALA 37 - QG2 ILE 100 8.333% * 0.2142% (0.89 1.00 0.02 0.02) = 0.214% QG2 THR 38 - QG2 ILE 100 8.333% * 0.2142% (0.89 1.00 0.02 0.02) = 0.214% HD3 LYS+ 20 - QG2 ILE 100 8.333% * 0.1938% (0.80 1.00 0.02 0.02) = 0.194% HG3 LYS+ 108 - QG2 ILE 100 8.333% * 0.1221% (0.50 1.00 0.02 0.02) = 0.122% HD3 LYS+ 44 - QG2 ILE 100 8.333% * 0.1221% (0.50 1.00 0.02 0.02) = 0.122% HB2 LYS+ 20 - QG2 ILE 100 8.333% * 0.0716% (0.30 1.00 0.02 0.02) = 0.072% QG2 THR 39 - QG2 ILE 100 8.333% * 0.0579% (0.24 1.00 0.02 0.02) = 0.058% HD3 LYS+ 113 - QG2 ILE 100 8.333% * 0.0579% (0.24 1.00 0.02 0.02) = 0.058% HG3 LYS+ 55 - QG2 ILE 100 8.333% * 0.0517% (0.21 1.00 0.02 0.02) = 0.052% Peak 789 (1.29, 0.72, 17.82 ppm): 14 chemical-shift based assignments, quality = 0.335, support = 2.63, residual support = 8.8: T HG LEU 74 - HG3 LYS+ 66 7.143% * 50.6175% (0.35 10.00 3.28 12.29) = 50.617% kept T HG LEU 74 - QG2 ILE 101 7.143% * 45.4493% (0.32 10.00 2.08 5.03) = 45.449% kept HB3 LEU 74 - QG2 ILE 101 7.143% * 1.8856% (0.35 1.00 0.75 5.03) = 1.886% kept HB3 LEU 74 - HG3 LYS+ 66 7.143% * 1.6071% (0.39 1.00 0.58 12.29) = 1.607% kept HB2 LYS+ 55 - HG3 LYS+ 66 7.143% * 0.0696% (0.48 1.00 0.02 0.02) = 0.070% QG2 THR 46 - HG3 LYS+ 66 7.143% * 0.0659% (0.46 1.00 0.02 0.02) = 0.066% HB2 LYS+ 55 - QG2 ILE 101 7.143% * 0.0625% (0.43 1.00 0.02 0.02) = 0.062% QG2 THR 46 - QG2 ILE 101 7.143% * 0.0592% (0.41 1.00 0.02 0.02) = 0.059% HB2 LYS+ 81 - HG3 LYS+ 66 7.143% * 0.0506% (0.35 1.00 0.02 0.02) = 0.051% HB2 LYS+ 81 - QG2 ILE 101 7.143% * 0.0454% (0.32 1.00 0.02 0.02) = 0.045% QB ALA 103 - HG3 LYS+ 66 7.143% * 0.0287% (0.20 1.00 0.02 0.02) = 0.029% QB ALA 103 - QG2 ILE 101 7.143% * 0.0257% (0.18 1.00 0.02 1.21) = 0.026% HG2 LYS+ 32 - HG3 LYS+ 66 7.143% * 0.0174% (0.12 1.00 0.02 0.02) = 0.017% HG2 LYS+ 32 - QG2 ILE 101 7.143% * 0.0156% (0.11 1.00 0.02 0.02) = 0.016% Peak 792 (1.09, 1.68, 17.91 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 3.64, residual support = 10.3: T HG LEU 74 - HG2 LYS+ 66 25.000% * 83.4048% (0.87 10.00 4.29 12.29) = 83.405% kept T QG2 THR 95 - HG2 LYS+ 66 25.000% * 16.0726% (0.79 10.00 0.42 0.14) = 16.073% kept T QG2 THR 61 - HG2 LYS+ 66 25.000% * 0.4464% (0.46 10.00 0.02 0.29) = 0.446% QG2 THR 79 - HG2 LYS+ 66 25.000% * 0.0761% (0.79 1.00 0.02 0.02) = 0.076% Peak 795 (0.69, 1.68, 17.90 ppm): 9 chemical-shift based assignments, quality = 0.855, support = 0.925, residual support = 1.24: QD1 ILE 19 - HG2 LYS+ 66 11.111% * 48.7662% (0.91 1.28 1.60) = 48.766% kept HG12 ILE 19 - HG2 LYS+ 66 11.111% * 27.3125% (0.87 0.75 1.60) = 27.313% kept QG2 VAL 94 - HG2 LYS+ 66 11.111% * 18.2709% (0.89 0.49 0.12) = 18.271% kept QG2 ILE 48 - HG2 LYS+ 66 11.111% * 3.1371% (0.31 0.24 0.02) = 3.137% kept HG LEU 67 - HG2 LYS+ 66 11.111% * 0.6165% (0.74 0.02 4.71) = 0.617% HB2 LEU 9 - HG2 LYS+ 66 11.111% * 0.5884% (0.70 0.02 0.02) = 0.588% HG2 PRO 59 - HG2 LYS+ 66 11.111% * 0.5884% (0.70 0.02 0.02) = 0.588% QG1 VAL 62 - HG2 LYS+ 66 11.111% * 0.3748% (0.45 0.02 0.02) = 0.375% QG2 ILE 101 - HG2 LYS+ 66 11.111% * 0.3452% (0.41 0.02 3.58) = 0.345% Peak 796 (0.69, 0.68, 17.94 ppm): 1 diagonal assignment: QG2 ILE 101 - QG2 ILE 101 (0.08) kept Peak 799 (0.47, 1.68, 17.91 ppm): 3 chemical-shift based assignments, quality = 0.506, support = 0.987, residual support = 11.4: T QD2 LEU 74 - HG2 LYS+ 66 33.333% * 92.4402% (0.49 10.00 1.04 12.29) = 92.440% kept QD2 LEU 43 - HG2 LYS+ 66 33.333% * 4.9853% (0.89 1.00 0.31 0.02) = 4.985% kept QG2 ILE 68 - HG2 LYS+ 66 33.333% * 2.5745% (0.52 1.00 0.27 0.02) = 2.574% kept Peak 804 (0.00, 1.68, 17.90 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 0.951, residual support = 1.6: QG2 ILE 19 - HG2 LYS+ 66 100.000% *100.0000% (0.87 0.95 1.60) = 100.000% kept Peak 806 (8.30, 4.37, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 11 chemical-shift based assignments, quality = 0.183, support = 1.51, residual support = 7.22: O T HB3 SER 88 - HA SER 88 9.091% * 47.9159% (0.17 10.0 10.00 1.51 9.22) = 47.916% kept T HD3 PRO 52 - HA SER 88 9.091% * 44.8294% (0.21 1.0 10.00 1.53 5.75) = 44.829% kept HA VAL 87 - HA SER 88 9.091% * 5.1601% (0.19 1.0 1.00 1.88 4.31) = 5.160% kept T HA VAL 125 - HA SER 88 9.091% * 0.8389% (0.30 1.0 10.00 0.02 0.02) = 0.839% T HB2 SER 85 - HA SER 88 9.091% * 0.8006% (0.28 1.0 10.00 0.02 0.02) = 0.801% T HB3 SER 77 - HA SER 88 9.091% * 0.1865% (0.07 1.0 10.00 0.02 0.02) = 0.187% HD2 PRO 116 - HA SER 88 9.091% * 0.0817% (0.29 1.0 1.00 0.02 0.13) = 0.082% HD2 PRO 86 - HA SER 88 9.091% * 0.0781% (0.27 1.0 1.00 0.02 0.02) = 0.078% HA LYS+ 44 - HA SER 88 9.091% * 0.0595% (0.21 1.0 1.00 0.02 0.02) = 0.059% HA ILE 48 - HA SER 88 9.091% * 0.0327% (0.12 1.0 1.00 0.02 0.02) = 0.033% HD3 PRO 86 - HA SER 88 9.091% * 0.0167% (0.06 1.0 1.00 0.02 0.02) = 0.017% Peak 818 (1.37, 4.38, 59.17 ppm): 11 chemical-shift based assignments, quality = 0.262, support = 0.251, residual support = 0.02: HG LEU 74 - HA SER 88 9.091% * 61.3589% (0.22 0.40 0.02) = 61.359% kept HB3 LYS+ 20 - HA SER 88 9.091% * 5.8288% (0.42 0.02 0.02) = 5.829% kept QB ALA 91 - HA SER 88 9.091% * 5.4167% (0.39 0.02 0.02) = 5.417% kept QG2 THR 39 - HA SER 88 9.091% * 4.8363% (0.35 0.02 0.02) = 4.836% kept HB2 LYS+ 120 - HA SER 88 9.091% * 4.6158% (0.33 0.02 0.02) = 4.616% kept HB2 LYS+ 20 - HA SER 88 9.091% * 4.3858% (0.32 0.02 0.02) = 4.386% kept HG3 ARG+ 22 - HA SER 88 9.091% * 4.3858% (0.32 0.02 0.02) = 4.386% kept HG13 ILE 19 - HA SER 88 9.091% * 4.1488% (0.30 0.02 0.02) = 4.149% kept HG3 LYS+ 20 - HA SER 88 9.091% * 2.4830% (0.18 0.02 0.02) = 2.483% kept HD3 LYS+ 20 - HA SER 88 9.091% * 1.3447% (0.10 0.02 0.02) = 1.345% kept HB2 LEU 17 - HA SER 88 9.091% * 1.1953% (0.09 0.02 0.02) = 1.195% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 824 (0.89, 4.38, 59.13 ppm): 16 chemical-shift based assignments, quality = 0.239, support = 1.2, residual support = 2.67: QG2 VAL 87 - HA SER 88 6.250% * 57.5291% (0.26 1.81 4.31) = 57.529% kept QD1 ILE 100 - HA SER 88 6.250% * 19.3195% (0.29 0.54 0.98) = 19.320% kept HG LEU 74 - HA SER 88 6.250% * 10.9881% (0.22 0.40 0.02) = 10.988% kept QD1 LEU 90 - HA SER 88 6.250% * 3.0955% (0.11 0.24 0.02) = 3.096% kept QG1 VAL 80 - HA SER 88 6.250% * 1.0445% (0.42 0.02 0.02) = 1.045% kept QG1 VAL 122 - HA SER 88 6.250% * 1.0261% (0.41 0.02 0.02) = 1.026% kept QG2 VAL 47 - HA SER 88 6.250% * 0.9081% (0.37 0.02 0.02) = 0.908% QG2 VAL 125 - HA SER 88 6.250% * 0.9081% (0.37 0.02 0.02) = 0.908% QG1 VAL 40 - HA SER 88 6.250% * 0.8744% (0.35 0.02 0.02) = 0.874% QG2 VAL 105 - HA SER 88 6.250% * 0.8000% (0.32 0.02 0.02) = 0.800% QG1 VAL 47 - HA SER 88 6.250% * 0.7602% (0.31 0.02 0.02) = 0.760% QD1 LEU 67 - HA SER 88 6.250% * 0.6772% (0.27 0.02 0.02) = 0.677% QG2 VAL 122 - HA SER 88 6.250% * 0.5927% (0.24 0.02 0.02) = 0.593% HG13 ILE 68 - HA SER 88 6.250% * 0.5927% (0.24 0.02 0.02) = 0.593% HG2 LYS+ 78 - HA SER 88 6.250% * 0.5927% (0.24 0.02 0.02) = 0.593% QG2 ILE 100 - HA SER 88 6.250% * 0.2911% (0.12 0.02 0.98) = 0.291% Peak 827 (9.04, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.733, support = 3.49, residual support = 10.2: HN GLY 30 - QG2 ILE 29 25.000% * 57.9983% (0.83 3.52 10.22) = 57.998% kept HN GLY 30 - HG12 ILE 29 25.000% * 41.3932% (0.60 3.48 10.22) = 41.393% kept HN THR 79 - QG2 ILE 29 25.000% * 0.3533% (0.90 0.02 0.02) = 0.353% HN THR 79 - HG12 ILE 29 25.000% * 0.2551% (0.65 0.02 0.02) = 0.255% Peak 828 (7.85, 4.09, 58.60 ppm): 10 chemical-shift based assignments, quality = 0.118, support = 1.66, residual support = 5.93: O HN LYS+ 63 - HA LYS+ 63 10.000% * 85.0636% (0.12 10.0 1.77 6.95) = 85.064% kept HE22 GLN 16 - HA ARG+ 53 10.000% * 6.2345% (0.13 1.0 1.20 0.15) = 6.234% kept HE22 GLN 16 - HA LYS+ 63 10.000% * 3.5993% (0.17 1.0 0.52 0.02) = 3.599% kept HE21 GLN 16 - HA ARG+ 53 10.000% * 2.6101% (0.04 1.0 1.69 0.15) = 2.610% kept HE21 GLN 16 - HA LYS+ 63 10.000% * 1.9741% (0.05 1.0 0.96 0.02) = 1.974% kept HD22 ASN 89 - HA LYS+ 63 10.000% * 0.1652% (0.20 1.0 0.02 0.02) = 0.165% HD22 ASN 89 - HA ARG+ 53 10.000% * 0.1248% (0.15 1.0 0.02 0.02) = 0.125% HN THR 38 - HA LYS+ 63 10.000% * 0.0887% (0.11 1.0 0.02 0.02) = 0.089% HN LYS+ 63 - HA ARG+ 53 10.000% * 0.0727% (0.09 1.0 0.02 0.02) = 0.073% HN THR 38 - HA ARG+ 53 10.000% * 0.0670% (0.08 1.0 0.02 0.02) = 0.067% Peak 829 (6.89, 0.94, 17.30 ppm): 6 chemical-shift based assignments, quality = 0.784, support = 1.62, residual support = 5.33: QD PHE 21 - QG2 ILE 29 16.667% * 27.5124% (0.83 1.94 9.39) = 27.512% kept HD22 ASN 15 - QG2 ILE 29 16.667% * 23.4138% (0.99 1.38 1.42) = 23.414% kept QD PHE 21 - HG12 ILE 29 16.667% * 23.2529% (0.63 2.15 9.39) = 23.253% kept HD22 ASN 15 - HG12 ILE 29 16.667% * 16.4076% (0.76 1.27 1.42) = 16.408% kept HD21 ASN 119 - HG12 ILE 29 16.667% * 5.2818% (0.49 0.63 0.02) = 5.282% kept HD21 ASN 119 - QG2 ILE 29 16.667% * 4.1315% (0.64 0.38 0.02) = 4.132% kept Peak 849 (4.31, 0.94, 17.30 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 4.04, residual support = 50.5: O T HA ILE 29 - QG2 ILE 29 5.556% * 40.8875% (0.98 10.0 10.00 5.06 57.62) = 40.888% kept O T HA ILE 29 - HG12 ILE 29 5.556% * 30.4801% (0.73 10.0 10.00 3.95 57.62) = 30.480% kept T HD3 PRO 52 - QG2 ILE 29 5.556% * 15.7169% (0.38 1.0 10.00 2.67 34.15) = 15.717% kept T HD3 PRO 52 - HG12 ILE 29 5.556% * 11.7163% (0.28 1.0 10.00 3.00 34.15) = 11.716% kept T HA VAL 73 - QG2 ILE 29 5.556% * 0.3552% (0.85 1.0 10.00 0.02 0.02) = 0.355% T HA VAL 73 - HG12 ILE 29 5.556% * 0.2648% (0.64 1.0 10.00 0.02 0.02) = 0.265% T HA VAL 94 - QG2 ILE 29 5.556% * 0.0918% (0.22 1.0 10.00 0.02 0.02) = 0.092% T HA THR 106 - QG2 ILE 29 5.556% * 0.0816% (0.20 1.0 10.00 0.02 0.02) = 0.082% T HB THR 61 - QG2 ILE 29 5.556% * 0.0722% (0.17 1.0 10.00 0.02 0.02) = 0.072% T HA VAL 94 - HG12 ILE 29 5.556% * 0.0685% (0.16 1.0 10.00 0.02 0.02) = 0.068% T HA THR 106 - HG12 ILE 29 5.556% * 0.0609% (0.15 1.0 10.00 0.02 0.02) = 0.061% T HB THR 61 - HG12 ILE 29 5.556% * 0.0539% (0.13 1.0 10.00 0.02 0.02) = 0.054% HA PRO 112 - QG2 ILE 29 5.556% * 0.0390% (0.94 1.0 1.00 0.02 0.02) = 0.039% HA PRO 104 - QG2 ILE 29 5.556% * 0.0330% (0.79 1.0 1.00 0.02 0.02) = 0.033% HA PRO 112 - HG12 ILE 29 5.556% * 0.0291% (0.70 1.0 1.00 0.02 0.02) = 0.029% HA PRO 104 - HG12 ILE 29 5.556% * 0.0246% (0.59 1.0 1.00 0.02 0.02) = 0.025% HA LEU 90 - QG2 ILE 29 5.556% * 0.0141% (0.34 1.0 1.00 0.02 0.02) = 0.014% HA LEU 90 - HG12 ILE 29 5.556% * 0.0105% (0.25 1.0 1.00 0.02 0.02) = 0.010% Peak 851 (4.10, 1.48, 17.39 ppm): 9 chemical-shift based assignments, quality = 0.7, support = 1.79, residual support = 10.9: O T HA ALA 70 - QB ALA 70 11.111% * 87.3358% (0.73 10.0 10.00 2.00 12.45) = 87.336% kept T HD3 PRO 52 - QB ALA 70 11.111% * 8.0006% (0.44 1.0 10.00 0.30 0.02) = 8.001% kept HA THR 46 - QB ALA 70 11.111% * 1.4601% (0.70 1.0 1.00 0.35 0.02) = 1.460% kept HB THR 106 - QB ALA 70 11.111% * 1.3911% (0.51 1.0 1.00 0.46 0.02) = 1.391% kept HA VAL 105 - QB ALA 70 11.111% * 1.3008% (0.83 1.0 1.00 0.26 0.02) = 1.301% kept HA LYS+ 44 - QB ALA 70 11.111% * 0.2497% (0.56 1.0 1.00 0.08 0.02) = 0.250% T HA LYS+ 63 - QB ALA 70 11.111% * 0.1993% (0.17 1.0 10.00 0.02 0.02) = 0.199% HA ARG+ 53 - QB ALA 70 11.111% * 0.0490% (0.41 1.0 1.00 0.02 0.02) = 0.049% HD2 PRO 59 - QB ALA 70 11.111% * 0.0136% (0.11 1.0 1.00 0.02 0.02) = 0.014% Peak 865 (2.39, 0.94, 17.31 ppm): 8 chemical-shift based assignments, quality = 0.612, support = 2.9, residual support = 31.2: T HD3 PRO 52 - QG2 ILE 29 12.500% * 45.9896% (0.62 10.00 2.67 34.15) = 45.990% kept T HD3 PRO 52 - HG12 ILE 29 12.500% * 33.3870% (0.45 10.00 3.00 34.15) = 33.387% kept HB3 ASP- 28 - QG2 ILE 29 12.500% * 11.7888% (0.98 1.00 3.24 20.11) = 11.789% kept HB3 ASP- 28 - HG12 ILE 29 12.500% * 8.7042% (0.71 1.00 3.30 20.11) = 8.704% kept HA1 GLY 58 - QG2 ILE 29 12.500% * 0.0505% (0.68 1.00 0.02 0.02) = 0.051% HA1 GLY 58 - HG12 ILE 29 12.500% * 0.0367% (0.49 1.00 0.02 0.02) = 0.037% HG2 GLU- 18 - QG2 ILE 29 12.500% * 0.0250% (0.34 1.00 0.02 0.02) = 0.025% HG2 GLU- 18 - HG12 ILE 29 12.500% * 0.0182% (0.24 1.00 0.02 0.02) = 0.018% 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): 30 chemical-shift based assignments, quality = 0.666, support = 4.07, residual support = 50.5: O T HB ILE 29 - QG2 ILE 29 3.333% * 43.2514% (0.92 10.0 10.00 4.78 57.62) = 43.251% kept O T HB ILE 29 - HG12 ILE 29 3.333% * 29.8006% (0.64 10.0 10.00 4.42 57.62) = 29.801% kept T HD3 PRO 52 - QG2 ILE 29 3.333% * 14.3457% (0.31 1.0 10.00 2.67 34.15) = 14.346% kept T HD3 PRO 52 - HG12 ILE 29 3.333% * 9.8843% (0.21 1.0 10.00 3.00 34.15) = 9.884% kept HB2 LEU 23 - QG2 ILE 29 3.333% * 1.2808% (1.00 1.0 1.00 0.55 7.09) = 1.281% kept HB2 LEU 23 - HG12 ILE 29 3.333% * 0.8753% (0.69 1.0 1.00 0.54 7.09) = 0.875% HB3 GLU- 56 - QG2 ILE 29 3.333% * 0.0464% (0.99 1.0 1.00 0.02 0.02) = 0.046% HB3 PRO 35 - QG2 ILE 29 3.333% * 0.0464% (0.99 1.0 1.00 0.02 0.02) = 0.046% HD3 LYS+ 63 - QG2 ILE 29 3.333% * 0.0406% (0.87 1.0 1.00 0.02 0.02) = 0.041% HB3 GLN 102 - QG2 ILE 29 3.333% * 0.0322% (0.69 1.0 1.00 0.02 0.02) = 0.032% HB2 PRO 116 - QG2 ILE 29 3.333% * 0.0322% (0.69 1.0 1.00 0.02 0.02) = 0.032% HB3 GLU- 56 - HG12 ILE 29 3.333% * 0.0320% (0.68 1.0 1.00 0.02 0.02) = 0.032% HB3 PRO 35 - HG12 ILE 29 3.333% * 0.0320% (0.68 1.0 1.00 0.02 0.02) = 0.032% HB3 GLU- 54 - QG2 ILE 29 3.333% * 0.0303% (0.65 1.0 1.00 0.02 0.02) = 0.030% HG2 PRO 112 - QG2 ILE 29 3.333% * 0.0284% (0.61 1.0 1.00 0.02 0.02) = 0.028% HD3 LYS+ 63 - HG12 ILE 29 3.333% * 0.0280% (0.60 1.0 1.00 0.02 0.02) = 0.028% HB3 MET 118 - QG2 ILE 29 3.333% * 0.0228% (0.49 1.0 1.00 0.02 0.02) = 0.023% HB3 GLN 102 - HG12 ILE 29 3.333% * 0.0222% (0.47 1.0 1.00 0.02 0.02) = 0.022% HB2 PRO 116 - HG12 ILE 29 3.333% * 0.0222% (0.47 1.0 1.00 0.02 0.02) = 0.022% HB3 GLU- 54 - HG12 ILE 29 3.333% * 0.0209% (0.45 1.0 1.00 0.02 0.02) = 0.021% HG2 PRO 112 - HG12 ILE 29 3.333% * 0.0196% (0.42 1.0 1.00 0.02 0.02) = 0.020% HB2 GLU- 75 - QG2 ILE 29 3.333% * 0.0193% (0.41 1.0 1.00 0.02 0.02) = 0.019% HB3 MET 118 - HG12 ILE 29 3.333% * 0.0157% (0.34 1.0 1.00 0.02 0.02) = 0.016% HB2 GLU- 75 - HG12 ILE 29 3.333% * 0.0133% (0.28 1.0 1.00 0.02 0.02) = 0.013% HB3 CYS 123 - QG2 ILE 29 3.333% * 0.0130% (0.28 1.0 1.00 0.02 0.02) = 0.013% HB3 LYS+ 55 - QG2 ILE 29 3.333% * 0.0117% (0.25 1.0 1.00 0.02 0.02) = 0.012% HG3 PRO 31 - QG2 ILE 29 3.333% * 0.0093% (0.20 1.0 1.00 0.02 0.02) = 0.009% HB3 CYS 123 - HG12 ILE 29 3.333% * 0.0090% (0.19 1.0 1.00 0.02 0.02) = 0.009% HB3 LYS+ 55 - HG12 ILE 29 3.333% * 0.0080% (0.17 1.0 1.00 0.02 0.02) = 0.008% HG3 PRO 31 - HG12 ILE 29 3.333% * 0.0064% (0.14 1.0 1.00 0.02 0.02) = 0.006% Peak 901 (1.79, 4.09, 58.63 ppm): 34 chemical-shift based assignments, quality = 0.242, support = 1.47, residual support = 7.23: O HB3 LYS+ 63 - HA LYS+ 63 2.941% * 68.5606% (0.32 10.0 1.38 6.95) = 68.561% kept O HB3 ARG+ 53 - HA ARG+ 53 2.941% * 24.0992% (0.09 10.0 1.75 8.40) = 24.099% kept HD3 PRO 52 - HA ARG+ 53 2.941% * 2.0959% (0.05 1.0 2.86 21.15) = 2.096% kept HD3 PRO 52 - HA LYS+ 63 2.941% * 1.8626% (0.08 1.0 1.54 0.02) = 1.863% kept HD3 LYS+ 72 - HA LYS+ 63 2.941% * 1.5374% (0.11 1.0 0.89 0.15) = 1.537% kept HB3 HIS+ 7 - HA LYS+ 63 2.941% * 0.1013% (0.32 1.0 0.02 0.02) = 0.101% HB3 LYS+ 113 - HA LYS+ 63 2.941% * 0.1006% (0.32 1.0 0.02 0.02) = 0.101% HD2 LYS+ 110 - HA LYS+ 63 2.941% * 0.1006% (0.32 1.0 0.02 0.02) = 0.101% HB2 LYS+ 117 - HA LYS+ 63 2.941% * 0.1006% (0.32 1.0 0.02 0.02) = 0.101% HB3 LYS+ 108 - HA LYS+ 63 2.941% * 0.0995% (0.32 1.0 0.02 0.02) = 0.099% HB3 LYS+ 117 - HA LYS+ 63 2.941% * 0.0979% (0.31 1.0 0.02 0.02) = 0.098% HB3 LYS+ 44 - HA LYS+ 63 2.941% * 0.0910% (0.29 1.0 0.02 0.02) = 0.091% HB3 LYS+ 111 - HA LYS+ 63 2.941% * 0.0910% (0.29 1.0 0.02 0.02) = 0.091% HG2 PRO 31 - HA LYS+ 63 2.941% * 0.0910% (0.29 1.0 0.02 0.02) = 0.091% HB3 PRO 116 - HA LYS+ 63 2.941% * 0.0880% (0.28 1.0 0.02 0.02) = 0.088% HB3 HIS+ 7 - HA ARG+ 53 2.941% * 0.0615% (0.20 1.0 0.02 0.02) = 0.061% HD2 LYS+ 110 - HA ARG+ 53 2.941% * 0.0611% (0.19 1.0 0.02 0.02) = 0.061% HB3 LYS+ 113 - HA ARG+ 53 2.941% * 0.0611% (0.19 1.0 0.02 0.02) = 0.061% HB2 LYS+ 117 - HA ARG+ 53 2.941% * 0.0611% (0.19 1.0 0.02 0.02) = 0.061% HB3 LYS+ 108 - HA ARG+ 53 2.941% * 0.0604% (0.19 1.0 0.02 0.02) = 0.060% HB3 LYS+ 63 - HA ARG+ 53 2.941% * 0.0604% (0.19 1.0 0.02 0.02) = 0.060% HB3 LYS+ 117 - HA ARG+ 53 2.941% * 0.0595% (0.19 1.0 0.02 0.02) = 0.059% HB3 LYS+ 111 - HA ARG+ 53 2.941% * 0.0552% (0.18 1.0 0.02 0.02) = 0.055% HB3 LYS+ 44 - HA ARG+ 53 2.941% * 0.0552% (0.18 1.0 0.02 0.02) = 0.055% HG2 PRO 31 - HA ARG+ 53 2.941% * 0.0552% (0.18 1.0 0.02 0.02) = 0.055% HB3 PRO 116 - HA ARG+ 53 2.941% * 0.0534% (0.17 1.0 0.02 0.02) = 0.053% HB2 GLU- 109 - HA LYS+ 63 2.941% * 0.0455% (0.14 1.0 0.02 0.02) = 0.045% HB3 ARG+ 53 - HA LYS+ 63 2.941% * 0.0455% (0.14 1.0 0.02 0.02) = 0.045% HG2 LYS+ 108 - HA LYS+ 63 2.941% * 0.0417% (0.13 1.0 0.02 0.02) = 0.042% HB2 GLU- 109 - HA ARG+ 53 2.941% * 0.0276% (0.09 1.0 0.02 0.02) = 0.028% HG2 LYS+ 108 - HA ARG+ 53 2.941% * 0.0253% (0.08 1.0 0.02 0.02) = 0.025% HD3 LYS+ 72 - HA ARG+ 53 2.941% * 0.0210% (0.07 1.0 0.02 0.02) = 0.021% HD3 LYS+ 117 - HA LYS+ 63 2.941% * 0.0201% (0.06 1.0 0.02 0.02) = 0.020% HD3 LYS+ 117 - HA ARG+ 53 2.941% * 0.0122% (0.04 1.0 0.02 0.02) = 0.012% Peak 905 (1.74, 0.95, 17.40 ppm): 14 chemical-shift based assignments, quality = 0.323, support = 1.66, residual support = 13.3: HB ILE 48 - QG2 ILE 29 7.143% * 26.9005% (0.60 1.03 1.86) = 26.900% kept HD3 PRO 52 - QG2 ILE 29 7.143% * 22.6191% (0.19 2.67 34.15) = 22.619% kept HB ILE 48 - HG12 ILE 29 7.143% * 19.1809% (0.29 1.50 1.86) = 19.181% kept HD3 PRO 52 - HG12 ILE 29 7.143% * 12.4965% (0.10 3.00 34.15) = 12.496% kept HB2 GLN 16 - HG12 ILE 29 7.143% * 8.7822% (0.20 0.99 2.62) = 8.782% kept HB2 GLN 16 - QG2 ILE 29 7.143% * 7.5986% (0.42 0.42 2.62) = 7.599% kept HB3 GLU- 50 - QG2 ILE 29 7.143% * 0.7984% (0.92 0.02 0.02) = 0.798% HB3 GLU- 50 - HG12 ILE 29 7.143% * 0.3923% (0.45 0.02 0.02) = 0.392% HB VAL 94 - QG2 ILE 29 7.143% * 0.3023% (0.35 0.02 0.02) = 0.302% HB2 HIS+ 7 - QG2 ILE 29 7.143% * 0.2748% (0.32 0.02 0.02) = 0.275% HB2 ARG+ 84 - QG2 ILE 29 7.143% * 0.2486% (0.29 0.02 0.02) = 0.249% HB VAL 94 - HG12 ILE 29 7.143% * 0.1486% (0.17 0.02 0.02) = 0.149% HB2 HIS+ 7 - HG12 ILE 29 7.143% * 0.1350% (0.16 0.02 0.02) = 0.135% HB2 ARG+ 84 - HG12 ILE 29 7.143% * 0.1222% (0.14 0.02 0.02) = 0.122% Peak 910 (1.58, 0.95, 17.36 ppm): 28 chemical-shift based assignments, quality = 0.468, support = 2.35, residual support = 18.0: T HG LEU 17 - QG2 ILE 29 3.571% * 41.7881% (0.74 1.0 10.00 1.85 4.32) = 41.788% kept T HG LEU 17 - HG12 ILE 29 3.571% * 24.1974% (0.42 1.0 10.00 1.90 4.32) = 24.197% kept O HG13 ILE 29 - QG2 ILE 29 3.571% * 11.6868% (0.19 10.0 1.00 3.36 57.62) = 11.687% kept T HD3 PRO 52 - QG2 ILE 29 3.571% * 8.7200% (0.14 1.0 10.00 2.67 34.15) = 8.720% kept O HG13 ILE 29 - HG12 ILE 29 3.571% * 6.5795% (0.11 10.0 1.00 5.15 57.62) = 6.580% kept T HD3 PRO 52 - HG12 ILE 29 3.571% * 4.9092% (0.08 1.0 10.00 3.00 34.15) = 4.909% kept HB2 PRO 31 - QG2 ILE 29 3.571% * 1.0792% (0.95 1.0 1.00 0.37 0.02) = 1.079% kept T HD3 LYS+ 60 - QG2 ILE 29 3.571% * 0.4057% (0.67 1.0 10.00 0.02 0.02) = 0.406% T HD3 LYS+ 60 - HG12 ILE 29 3.571% * 0.2284% (0.38 1.0 10.00 0.02 0.02) = 0.228% HB3 LYS+ 32 - QG2 ILE 29 3.571% * 0.0512% (0.84 1.0 1.00 0.02 0.02) = 0.051% HG3 LYS+ 60 - QG2 ILE 29 3.571% * 0.0493% (0.81 1.0 1.00 0.02 0.02) = 0.049% HB ILE 19 - QG2 ILE 29 3.571% * 0.0473% (0.78 1.0 1.00 0.02 0.02) = 0.047% HB2 PRO 31 - HG12 ILE 29 3.571% * 0.0326% (0.54 1.0 1.00 0.02 0.02) = 0.033% HB3 LYS+ 32 - HG12 ILE 29 3.571% * 0.0288% (0.47 1.0 1.00 0.02 0.02) = 0.029% HG3 LYS+ 60 - HG12 ILE 29 3.571% * 0.0278% (0.46 1.0 1.00 0.02 0.02) = 0.028% HB ILE 19 - HG12 ILE 29 3.571% * 0.0266% (0.44 1.0 1.00 0.02 0.02) = 0.027% HD3 LYS+ 32 - QG2 ILE 29 3.571% * 0.0222% (0.36 1.0 1.00 0.02 0.02) = 0.022% HB3 LEU 9 - QG2 ILE 29 3.571% * 0.0164% (0.27 1.0 1.00 0.02 0.02) = 0.016% HB3 LEU 90 - QG2 ILE 29 3.571% * 0.0164% (0.27 1.0 1.00 0.02 0.02) = 0.016% HB3 LEU 17 - QG2 ILE 29 3.571% * 0.0164% (0.27 1.0 1.00 0.02 4.32) = 0.016% HD3 LYS+ 32 - HG12 ILE 29 3.571% * 0.0125% (0.21 1.0 1.00 0.02 0.02) = 0.012% HG3 LYS+ 110 - QG2 ILE 29 3.571% * 0.0103% (0.17 1.0 1.00 0.02 0.02) = 0.010% HB3 LEU 90 - HG12 ILE 29 3.571% * 0.0092% (0.15 1.0 1.00 0.02 0.02) = 0.009% HB3 LEU 17 - HG12 ILE 29 3.571% * 0.0092% (0.15 1.0 1.00 0.02 4.32) = 0.009% HB3 LEU 9 - HG12 ILE 29 3.571% * 0.0092% (0.15 1.0 1.00 0.02 0.02) = 0.009% HG2 LYS+ 110 - QG2 ILE 29 3.571% * 0.0091% (0.15 1.0 1.00 0.02 0.02) = 0.009% HG3 LYS+ 110 - HG12 ILE 29 3.571% * 0.0058% (0.10 1.0 1.00 0.02 0.02) = 0.006% HG2 LYS+ 110 - HG12 ILE 29 3.571% * 0.0051% (0.08 1.0 1.00 0.02 0.02) = 0.005% Peak 911 (1.50, 4.07, 58.65 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 0.315, residual support = 0.113: HG3 LYS+ 72 - HA LYS+ 63 12.500% * 66.2781% (0.35 1.00 0.45 0.15) = 66.278% kept T QB ALA 70 - HA LYS+ 63 12.500% * 14.7849% (0.18 10.00 0.02 0.02) = 14.785% kept HG LEU 74 - HA LYS+ 63 12.500% * 6.5096% (0.08 1.00 0.19 0.02) = 6.510% kept HG3 PRO 52 - HA LYS+ 63 12.500% * 3.1826% (0.38 1.00 0.02 0.02) = 3.183% kept HB2 LYS+ 72 - HA LYS+ 63 12.500% * 3.1826% (0.38 1.00 0.02 0.15) = 3.183% kept HD3 LYS+ 108 - HA LYS+ 63 12.500% * 3.0442% (0.37 1.00 0.02 0.02) = 3.044% kept HG LEU 43 - HA LYS+ 63 12.500% * 2.0002% (0.24 1.00 0.02 0.02) = 2.000% kept HG LEU 9 - HA LYS+ 63 12.500% * 1.0178% (0.12 1.00 0.02 0.02) = 1.018% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 913 (1.48, 1.48, 17.38 ppm): 1 diagonal assignment: QB ALA 70 - QB ALA 70 (0.80) 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): 2 diagonal assignments: QG2 ILE 29 - QG2 ILE 29 (0.98) kept HG12 ILE 29 - HG12 ILE 29 (0.67) kept Peak 926 (9.08, 4.13, 58.46 ppm): 2 chemical-shift based assignments, quality = 0.19, support = 3.37, residual support = 17.5: O HN GLU- 54 - HA ARG+ 53 50.000% * 99.8898% (0.19 10.0 3.38 17.54) = 99.890% kept HN LYS+ 66 - HA ARG+ 53 50.000% * 0.1102% (0.21 1.0 0.02 0.02) = 0.110% Peak 927 (8.97, 0.02, 16.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 928 (8.61, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 929 (8.44, 4.13, 58.51 ppm): 9 chemical-shift based assignments, quality = 0.291, support = 2.57, residual support = 8.11: O HN ARG+ 53 - HA ARG+ 53 11.111% * 96.5328% (0.30 10.0 2.65 8.40) = 96.533% kept HN LYS+ 113 - HA ARG+ 53 11.111% * 1.8514% (0.20 1.0 0.56 0.02) = 1.851% kept HN GLU- 75 - HA ARG+ 53 11.111% * 0.6885% (0.28 1.0 0.15 0.02) = 0.689% HN HIS+ 14 - HA ARG+ 53 11.111% * 0.5979% (0.19 1.0 0.19 0.02) = 0.598% HN LEU 74 - HA ARG+ 53 11.111% * 0.1133% (0.35 1.0 0.02 0.02) = 0.113% HN CYS 123 - HA ARG+ 53 11.111% * 0.0917% (0.28 1.0 0.02 0.02) = 0.092% HN HIS+ 6 - HA ARG+ 53 11.111% * 0.0519% (0.16 1.0 0.02 0.02) = 0.052% HN GLU- 107 - HA ARG+ 53 11.111% * 0.0474% (0.15 1.0 0.02 0.02) = 0.047% HN GLY 92 - HA ARG+ 53 11.111% * 0.0250% (0.08 1.0 0.02 0.02) = 0.025% Peak 930 (7.34, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 931 (4.87, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 932 (4.29, 4.13, 58.46 ppm): 15 chemical-shift based assignments, quality = 0.143, support = 1.55, residual support = 14.9: HD3 PRO 52 - HA ARG+ 53 6.667% * 42.9899% (0.10 2.86 21.15) = 42.990% kept HA PRO 52 - HA ARG+ 53 6.667% * 27.3490% (0.19 1.00 21.15) = 27.349% kept HD3 PRO 59 - HA ARG+ 53 6.667% * 5.7579% (0.19 0.21 0.02) = 5.758% kept HA VAL 73 - HA ARG+ 53 6.667% * 5.4283% (0.18 0.20 0.02) = 5.428% kept HA LEU 90 - HA ARG+ 53 6.667% * 5.3845% (0.24 0.15 0.02) = 5.385% kept HA PRO 104 - HA ARG+ 53 6.667% * 4.0632% (0.13 0.21 0.02) = 4.063% kept HA ARG+ 84 - HA ARG+ 53 6.667% * 2.7198% (0.15 0.12 0.02) = 2.720% kept HA SER 85 - HA ARG+ 53 6.667% * 2.1185% (0.19 0.08 0.02) = 2.118% kept HA GLU- 18 - HA ARG+ 53 6.667% * 1.8362% (0.05 0.25 0.02) = 1.836% kept HA THR 106 - HA ARG+ 53 6.667% * 0.7533% (0.26 0.02 0.02) = 0.753% HA ALA 91 - HA ARG+ 53 6.667% * 0.5757% (0.20 0.02 0.02) = 0.576% HA VAL 65 - HA ARG+ 53 6.667% * 0.4873% (0.17 0.02 0.02) = 0.487% HA GLU- 75 - HA ARG+ 53 6.667% * 0.2325% (0.08 0.02 0.02) = 0.232% HA ILE 29 - HA ARG+ 53 6.667% * 0.1878% (0.06 0.02 0.02) = 0.188% HA GLU- 56 - HA ARG+ 53 6.667% * 0.1162% (0.04 0.02 0.02) = 0.116% Peak 933 (4.12, 4.12, 58.42 ppm): 1 diagonal assignment: HA ARG+ 53 - HA ARG+ 53 (0.21) kept Peak 934 (3.74, 3.73, 58.36 ppm): 1 diagonal assignment: HA LEU 43 - HA LEU 43 (0.91) kept Peak 935 (2.25, 0.02, 16.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 938 (1.90, 4.13, 58.43 ppm): 13 chemical-shift based assignments, quality = 0.0801, support = 2.59, residual support = 20.2: T HD3 PRO 52 - HA ARG+ 53 7.692% * 82.8890% (0.07 10.00 2.86 21.15) = 82.889% kept HB3 GLU- 54 - HA ARG+ 53 7.692% * 15.2658% (0.17 1.00 1.41 17.54) = 15.266% kept HB3 CYS 123 - HA ARG+ 53 7.692% * 0.2833% (0.22 1.00 0.02 0.02) = 0.283% HB3 MET 118 - HA ARG+ 53 7.692% * 0.2546% (0.20 1.00 0.02 0.02) = 0.255% HB3 GLN 16 - HA ARG+ 53 7.692% * 0.2463% (0.19 1.00 0.02 0.15) = 0.246% HB3 GLN 102 - HA ARG+ 53 7.692% * 0.2062% (0.16 1.00 0.02 0.02) = 0.206% HB2 GLU- 10 - HA ARG+ 53 7.692% * 0.2062% (0.16 1.00 0.02 0.02) = 0.206% HD3 LYS+ 63 - HA ARG+ 53 7.692% * 0.1494% (0.12 1.00 0.02 0.02) = 0.149% HG3 LYS+ 120 - HA ARG+ 53 7.692% * 0.1494% (0.12 1.00 0.02 0.02) = 0.149% HB3 ARG+ 84 - HA ARG+ 53 7.692% * 0.1273% (0.10 1.00 0.02 0.02) = 0.127% HB3 GLU- 56 - HA ARG+ 53 7.692% * 0.0876% (0.07 1.00 0.02 0.02) = 0.088% HB2 LEU 23 - HA ARG+ 53 7.692% * 0.0789% (0.06 1.00 0.02 0.02) = 0.079% HB3 PRO 35 - HA ARG+ 53 7.692% * 0.0562% (0.04 1.00 0.02 0.02) = 0.056% Peak 940 (1.65, 0.02, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 941 (1.16, 3.74, 58.38 ppm): 7 chemical-shift based assignments, quality = 0.853, support = 1.33, residual support = 1.94: HG LEU 74 - HA LEU 43 14.286% * 39.2079% (0.96 1.49 2.42) = 39.208% kept HB2 LEU 74 - HA LEU 43 14.286% * 36.9917% (0.78 1.73 2.42) = 36.992% kept HG3 PRO 59 - HA LEU 43 14.286% * 14.0541% (0.96 0.53 0.52) = 14.054% kept HB3 LYS+ 66 - HA LEU 43 14.286% * 6.5189% (0.74 0.32 0.02) = 6.519% kept HB ILE 68 - HA LEU 43 14.286% * 2.5303% (0.24 0.38 0.95) = 2.530% kept QG2 THR 106 - HA LEU 43 14.286% * 0.4780% (0.87 0.02 0.02) = 0.478% HD3 LYS+ 111 - HA LEU 43 14.286% * 0.2191% (0.40 0.02 0.02) = 0.219% Peak 942 (1.09, 0.02, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 945 (0.69, 0.02, 16.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 948 (-0.11, 3.73, 58.40 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 3.29, residual support = 35.5: T QD1 LEU 43 - HA LEU 43 100.000% *100.0000% (0.94 10.00 3.29 35.54) = 100.000% 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): 12 chemical-shift based assignments, quality = 0.426, support = 3.87, residual support = 22.2: HN SER 49 - QG2 ILE 48 8.333% * 52.2090% (0.36 6.60 37.62) = 52.209% kept HN LEU 67 - QG2 ILE 48 8.333% * 15.5886% (0.53 1.34 6.05) = 15.589% kept HN LYS+ 81 - QG2 ILE 48 8.333% * 9.2352% (0.53 0.79 0.02) = 9.235% kept HN GLN 16 - QG2 ILE 48 8.333% * 7.9260% (0.36 1.00 20.19) = 7.926% kept HN THR 106 - QG2 ILE 48 8.333% * 6.0414% (0.59 0.47 0.02) = 6.041% kept HN GLY 58 - QG2 ILE 48 8.333% * 5.5195% (0.46 0.54 0.02) = 5.520% kept HN MET 118 - QG2 ILE 48 8.333% * 2.7737% (0.51 0.25 0.02) = 2.774% kept HN GLU- 12 - QG2 ILE 48 8.333% * 0.2579% (0.59 0.02 0.02) = 0.258% HN ASP- 115 - QG2 ILE 48 8.333% * 0.2424% (0.55 0.02 0.02) = 0.242% HN HIS+ 7 - QG2 ILE 48 8.333% * 0.1253% (0.29 0.02 0.02) = 0.125% HN ASN 89 - QG2 ILE 48 8.333% * 0.0431% (0.10 0.02 0.02) = 0.043% HN VAL 94 - QG2 ILE 48 8.333% * 0.0378% (0.09 0.02 0.02) = 0.038% Peak 951 (7.31, 0.71, 16.70 ppm): 8 chemical-shift based assignments, quality = 0.577, support = 4.42, residual support = 38.7: HE21 GLN 16 - QG2 ILE 48 12.500% * 36.0625% (0.66 4.24 20.19) = 36.062% kept HN ILE 48 - QG2 ILE 48 12.500% * 34.0211% (0.49 5.38 86.40) = 34.021% kept HN VAL 47 - QG2 ILE 48 12.500% * 27.8583% (0.57 3.78 7.14) = 27.858% kept QD PHE 34 - QG2 ILE 48 12.500% * 1.7449% (0.52 0.26 0.02) = 1.745% kept HN ARG+ 84 - QG2 ILE 48 12.500% * 0.1597% (0.62 0.02 0.02) = 0.160% HZ2 TRP 51 - QG2 ILE 48 12.500% * 0.0512% (0.20 0.02 0.02) = 0.051% QE PHE 34 - QG2 ILE 48 12.500% * 0.0512% (0.20 0.02 0.02) = 0.051% HZ PHE 34 - QG2 ILE 48 12.500% * 0.0512% (0.20 0.02 0.02) = 0.051% Peak 952 (4.37, 0.72, 16.75 ppm): 16 chemical-shift based assignments, quality = 0.288, support = 2.14, residual support = 10.0: HD3 PRO 52 - QG2 ILE 48 6.250% * 54.2913% (0.20 3.57 18.33) = 54.291% kept HA VAL 73 - QG2 ILE 48 6.250% * 22.7033% (0.58 0.52 0.18) = 22.703% kept HA TRP 51 - QG2 ILE 48 6.250% * 15.0768% (0.33 0.61 0.02) = 15.077% kept HB3 HIS+ 4 - QG2 ILE 48 6.250% * 0.8777% (0.57 0.02 0.02) = 0.878% HA2 GLY 26 - QG2 ILE 48 6.250% * 0.8490% (0.56 0.02 0.42) = 0.849% HA THR 38 - QG2 ILE 48 6.250% * 0.8490% (0.56 0.02 0.02) = 0.849% HA LYS+ 60 - QG2 ILE 48 6.250% * 0.7889% (0.52 0.02 0.02) = 0.789% HA LYS+ 117 - QG2 ILE 48 6.250% * 0.7889% (0.52 0.02 0.02) = 0.789% HA ALA 37 - QG2 ILE 48 6.250% * 0.7348% (0.48 0.02 0.02) = 0.735% HA MET 1 - QG2 ILE 48 6.250% * 0.7044% (0.46 0.02 0.02) = 0.704% HA ASN 57 - QG2 ILE 48 6.250% * 0.7044% (0.46 0.02 0.02) = 0.704% HA1 GLY 26 - QG2 ILE 48 6.250% * 0.6043% (0.40 0.02 0.42) = 0.604% HA HIS+ 3 - QG2 ILE 48 6.250% * 0.4980% (0.33 0.02 0.02) = 0.498% HA SER 88 - QG2 ILE 48 6.250% * 0.2194% (0.14 0.02 0.02) = 0.219% HB THR 61 - QG2 ILE 48 6.250% * 0.1741% (0.11 0.02 2.05) = 0.174% HA VAL 94 - QG2 ILE 48 6.250% * 0.1357% (0.09 0.02 0.02) = 0.136% Peak 953 (3.44, 0.72, 16.73 ppm): 7 chemical-shift based assignments, quality = 0.542, support = 3.04, residual support = 21.7: T HD3 PRO 52 - QG2 ILE 48 14.286% * 57.1737% (0.60 1.0 10.00 3.57 18.33) = 57.174% kept T HA VAL 62 - QG2 ILE 48 14.286% * 31.7102% (0.58 1.0 10.00 1.14 5.78) = 31.710% kept O T HA ILE 48 - QG2 ILE 48 14.286% * 10.9220% (0.12 10.0 10.00 5.84 86.40) = 10.922% kept HB THR 79 - QG2 ILE 48 14.286% * 0.0589% (0.62 1.0 1.00 0.02 0.02) = 0.059% HB2 SER 69 - QG2 ILE 48 14.286% * 0.0580% (0.61 1.0 1.00 0.02 0.22) = 0.058% HA THR 39 - QG2 ILE 48 14.286% * 0.0502% (0.53 1.0 1.00 0.02 0.02) = 0.050% HA VAL 80 - QG2 ILE 48 14.286% * 0.0269% (0.28 1.0 1.00 0.02 0.02) = 0.027% Peak 954 (1.74, 0.72, 16.71 ppm): 7 chemical-shift based assignments, quality = 0.36, support = 5.73, residual support = 75.1: O HB ILE 48 - QG2 ILE 48 14.286% * 85.2256% (0.36 10.0 6.39 86.40) = 85.226% kept HB3 GLU- 50 - QG2 ILE 48 14.286% * 6.6602% (0.64 1.0 0.87 0.02) = 6.660% kept HD3 PRO 52 - QG2 ILE 48 14.286% * 6.1224% (0.14 1.0 3.57 18.33) = 6.122% kept HB2 GLN 16 - QG2 ILE 48 14.286% * 1.7737% (0.23 1.0 0.64 20.19) = 1.774% kept HB VAL 94 - QG2 ILE 48 14.286% * 0.0788% (0.33 1.0 0.02 0.02) = 0.079% HB2 HIS+ 7 - QG2 ILE 48 14.286% * 0.0726% (0.30 1.0 0.02 0.02) = 0.073% HB2 ARG+ 84 - QG2 ILE 48 14.286% * 0.0666% (0.28 1.0 0.02 0.02) = 0.067% Peak 955 (1.47, 0.72, 16.70 ppm): 4 chemical-shift based assignments, quality = 0.346, support = 2.42, residual support = 4.72: T HG LEU 74 - QG2 ILE 48 25.000% * 61.5549% (0.18 10.00 2.38 3.79) = 61.555% kept HB3 LEU 67 - QG2 ILE 48 25.000% * 32.2080% (0.65 1.00 2.85 6.05) = 32.208% kept QB ALA 70 - QG2 ILE 48 25.000% * 3.8165% (0.55 1.00 0.40 0.02) = 3.816% kept HG3 PRO 52 - QG2 ILE 48 25.000% * 2.4206% (0.17 1.00 0.81 18.33) = 2.421% kept Peak 960 (0.72, 0.72, 16.73 ppm): 1 diagonal assignment: QG2 ILE 48 - QG2 ILE 48 (0.53) kept Peak 963 (0.40, 0.72, 16.73 ppm): 2 chemical-shift based assignments, quality = 0.552, support = 5.32, residual support = 86.4: T QD1 ILE 48 - QG2 ILE 48 50.000% * 50.0000% (0.55 1.0 10.00 5.86 86.40) = 50.000% kept O T HG12 ILE 48 - QG2 ILE 48 50.000% * 50.0000% (0.55 10.0 10.00 4.79 86.40) = 50.000% kept Peak 966 (9.09, 4.24, 57.49 ppm): 6 chemical-shift based assignments, quality = 0.178, support = 3.45, residual support = 9.57: O HN GLU- 54 - HA GLU- 54 16.667% * 99.6905% (0.18 10.0 3.46 9.60) = 99.690% kept HN LYS+ 66 - HA GLU- 54 16.667% * 0.1129% (0.20 1.0 0.02 0.02) = 0.113% HN LYS+ 66 - HA ASP- 82 16.667% * 0.0655% (0.12 1.0 0.02 0.02) = 0.065% HN GLU- 54 - HA ASP- 82 16.667% * 0.0578% (0.10 1.0 0.02 0.02) = 0.058% HN LYS+ 66 - HA GLU- 56 16.667% * 0.0389% (0.07 1.0 0.02 0.02) = 0.039% HN GLU- 54 - HA GLU- 56 16.667% * 0.0344% (0.06 1.0 0.02 0.02) = 0.034% Peak 967 (7.82, 4.24, 57.54 ppm): 10 chemical-shift based assignments, quality = 0.278, support = 2.03, residual support = 8.02: O HN LYS+ 55 - HA GLU- 54 10.000% * 94.8515% (0.28 10.0 2.10 8.40) = 94.852% kept HE22 GLN 16 - HA GLU- 54 10.000% * 3.1616% (0.22 1.0 0.86 1.19) = 3.162% kept HE21 GLN 16 - HA GLU- 54 10.000% * 1.3988% (0.10 1.0 0.87 1.19) = 1.399% kept HE21 GLN 16 - HA ASP- 82 10.000% * 0.3344% (0.02 1.0 0.84 0.02) = 0.334% HN LYS+ 63 - HA GLU- 54 10.000% * 0.1206% (0.36 1.0 0.02 0.02) = 0.121% HN ALA 93 - HA GLU- 54 10.000% * 0.0490% (0.15 1.0 0.02 0.02) = 0.049% HN LYS+ 63 - HA ASP- 82 10.000% * 0.0300% (0.09 1.0 0.02 0.02) = 0.030% HN LYS+ 55 - HA ASP- 82 10.000% * 0.0236% (0.07 1.0 0.02 0.02) = 0.024% HE22 GLN 16 - HA ASP- 82 10.000% * 0.0183% (0.05 1.0 0.02 0.02) = 0.018% HN ALA 93 - HA ASP- 82 10.000% * 0.0122% (0.04 1.0 0.02 0.02) = 0.012% Peak 972 (2.51, 4.29, 57.24 ppm): 24 chemical-shift based assignments, quality = 0.139, support = 1.96, residual support = 4.08: HD3 PRO 52 - HA ARG+ 84 4.167% * 23.4177% (0.12 2.70 11.22) = 23.418% kept HA1 GLY 58 - HA GLU- 56 4.167% * 19.3657% (0.16 1.68 0.31) = 19.366% kept HD3 PRO 52 - HA SER 85 4.167% * 18.2817% (0.21 1.20 2.62) = 18.282% kept HD3 PRO 52 - HA GLU- 56 4.167% * 17.6416% (0.13 1.93 2.16) = 17.642% kept HD3 PRO 52 - HA GLU- 75 4.167% * 17.3723% (0.10 2.52 3.08) = 17.372% kept HA1 GLY 58 - HA ARG+ 84 4.167% * 0.9158% (0.15 0.08 0.02) = 0.916% HA1 GLY 58 - HA GLU- 75 4.167% * 0.6577% (0.12 0.08 0.02) = 0.658% HA1 GLY 58 - HA SER 85 4.167% * 0.3847% (0.27 0.02 0.02) = 0.385% HB2 ASP- 36 - HA SER 85 4.167% * 0.3389% (0.24 0.02 0.02) = 0.339% HB2 ASP- 36 - HA GLU- 56 4.167% * 0.2031% (0.14 0.02 0.02) = 0.203% HB2 ASP- 36 - HA ARG+ 84 4.167% * 0.1927% (0.14 0.02 0.02) = 0.193% HB3 LYS+ 81 - HA SER 85 4.167% * 0.1740% (0.12 0.02 0.02) = 0.174% HB2 ASP- 36 - HA GLU- 75 4.167% * 0.1535% (0.11 0.02 0.02) = 0.153% HB2 ASP- 115 - HA SER 85 4.167% * 0.1306% (0.09 0.02 0.02) = 0.131% HG3 PRO 35 - HA SER 85 4.167% * 0.1055% (0.07 0.02 0.02) = 0.106% HB3 LYS+ 81 - HA GLU- 56 4.167% * 0.1043% (0.07 0.02 0.02) = 0.104% HB3 LYS+ 81 - HA ARG+ 84 4.167% * 0.0989% (0.07 0.02 0.02) = 0.099% HB3 LYS+ 81 - HA GLU- 75 4.167% * 0.0788% (0.06 0.02 0.02) = 0.079% HB2 ASP- 115 - HA GLU- 56 4.167% * 0.0783% (0.06 0.02 0.02) = 0.078% HB2 ASP- 115 - HA ARG+ 84 4.167% * 0.0743% (0.05 0.02 0.02) = 0.074% HG3 PRO 35 - HA GLU- 56 4.167% * 0.0632% (0.04 0.02 0.02) = 0.063% HG3 PRO 35 - HA ARG+ 84 4.167% * 0.0600% (0.04 0.02 0.02) = 0.060% HB2 ASP- 115 - HA GLU- 75 4.167% * 0.0592% (0.04 0.02 0.02) = 0.059% HG3 PRO 35 - HA GLU- 75 4.167% * 0.0478% (0.03 0.02 0.02) = 0.048% Peak 975 (8.82, 4.27, 57.06 ppm): 15 chemical-shift based assignments, quality = 0.737, support = 1.34, residual support = 2.59: O HN ASN 57 - HA GLU- 56 6.667% * 87.9906% (0.75 10.0 1.45 2.93) = 87.991% kept HN ASN 57 - HA GLU- 75 6.667% * 5.9543% (0.77 1.0 0.95 0.13) = 5.954% kept HN LYS+ 32 - HA GLU- 75 6.667% * 1.6629% (0.83 1.0 0.25 0.02) = 1.663% kept HN LYS+ 32 - HA LYS+ 108 6.667% * 1.6159% (0.55 1.0 0.36 0.02) = 1.616% kept HN LYS+ 60 - HA GLU- 75 6.667% * 1.5593% (0.85 1.0 0.23 0.02) = 1.559% kept HN LYS+ 60 - HA SER 85 6.667% * 0.1433% (0.88 1.0 0.02 0.02) = 0.143% HN LYS+ 32 - HA SER 85 6.667% * 0.1395% (0.86 1.0 0.02 0.02) = 0.140% HN LYS+ 60 - HA GLU- 56 6.667% * 0.1344% (0.82 1.0 0.02 0.02) = 0.134% HN LYS+ 32 - HA GLU- 56 6.667% * 0.1309% (0.80 1.0 0.02 0.02) = 0.131% HN ASN 57 - HA SER 85 6.667% * 0.1297% (0.79 1.0 0.02 0.02) = 0.130% HN LYS+ 60 - HA ARG+ 84 6.667% * 0.1265% (0.78 1.0 0.02 0.02) = 0.126% HN LYS+ 32 - HA ARG+ 84 6.667% * 0.1232% (0.75 1.0 0.02 0.02) = 0.123% HN ASN 57 - HA ARG+ 84 6.667% * 0.1145% (0.70 1.0 0.02 0.02) = 0.114% HN LYS+ 60 - HA LYS+ 108 6.667% * 0.0919% (0.56 1.0 0.02 0.02) = 0.092% HN ASN 57 - HA LYS+ 108 6.667% * 0.0832% (0.51 1.0 0.02 0.02) = 0.083% Peak 977 (7.51, 0.83, 15.64 ppm): 6 chemical-shift based assignments, quality = 0.684, support = 1.56, residual support = 2.11: HE21 GLN 16 - QD1 ILE 29 16.667% * 36.6767% (0.86 1.42 2.62) = 36.677% kept HE3 TRP 51 - QD1 ILE 29 16.667% * 31.3297% (0.60 1.72 1.77) = 31.330% kept HE3 TRP 51 - QG1 VAL 13 16.667% * 29.7500% (0.59 1.67 2.00) = 29.750% kept HN ASP- 82 - QD1 ILE 29 16.667% * 1.4709% (0.45 0.11 0.02) = 1.471% kept HE21 GLN 16 - QG1 VAL 13 16.667% * 0.5052% (0.83 0.02 0.02) = 0.505% HN ASP- 82 - QG1 VAL 13 16.667% * 0.2676% (0.44 0.02 0.02) = 0.268% Peak 980 (4.35, 0.83, 15.60 ppm): 28 chemical-shift based assignments, quality = 0.302, support = 3.34, residual support = 22.5: HD3 PRO 52 - QD1 ILE 29 3.571% * 52.9472% (0.34 4.36 34.15) = 52.947% kept HD3 PRO 52 - QG1 VAL 13 3.571% * 35.9321% (0.35 2.87 12.41) = 35.932% kept HA VAL 73 - QG1 VAL 13 3.571% * 0.6875% (0.95 0.02 0.02) = 0.687% HA HIS+ 3 - QG1 VAL 13 3.571% * 0.6860% (0.95 0.02 0.02) = 0.686% HA VAL 73 - QD1 ILE 29 3.571% * 0.6663% (0.92 0.02 0.02) = 0.666% HA HIS+ 3 - QD1 ILE 29 3.571% * 0.6649% (0.92 0.02 0.02) = 0.665% HA1 GLY 26 - QG1 VAL 13 3.571% * 0.6460% (0.89 0.02 0.02) = 0.646% HA1 GLY 26 - QD1 ILE 29 3.571% * 0.6262% (0.87 0.02 0.02) = 0.626% HB THR 61 - QG1 VAL 13 3.571% * 0.6071% (0.84 0.02 0.02) = 0.607% HB THR 61 - QD1 ILE 29 3.571% * 0.5884% (0.81 0.02 0.02) = 0.588% HA MET 1 - QG1 VAL 13 3.571% * 0.5846% (0.81 0.02 0.02) = 0.585% HA MET 1 - QD1 ILE 29 3.571% * 0.5666% (0.78 0.02 0.02) = 0.567% HA VAL 94 - QG1 VAL 13 3.571% * 0.5604% (0.77 0.02 0.02) = 0.560% HA VAL 94 - QD1 ILE 29 3.571% * 0.5432% (0.75 0.02 0.02) = 0.543% HA LYS+ 117 - QG1 VAL 13 3.571% * 0.5082% (0.70 0.02 0.02) = 0.508% HA LYS+ 117 - QD1 ILE 29 3.571% * 0.4926% (0.68 0.02 0.02) = 0.493% HA2 GLY 26 - QG1 VAL 13 3.571% * 0.4245% (0.59 0.02 0.02) = 0.424% HA2 GLY 26 - QD1 ILE 29 3.571% * 0.4114% (0.57 0.02 0.02) = 0.411% HB3 HIS+ 4 - QG1 VAL 13 3.571% * 0.3407% (0.47 0.02 0.02) = 0.341% HB3 HIS+ 4 - QD1 ILE 29 3.571% * 0.3302% (0.46 0.02 0.02) = 0.330% HA THR 38 - QG1 VAL 13 3.571% * 0.2160% (0.30 0.02 0.02) = 0.216% HA THR 38 - QD1 ILE 29 3.571% * 0.2094% (0.29 0.02 0.02) = 0.209% HA LYS+ 60 - QG1 VAL 13 3.571% * 0.1558% (0.22 0.02 0.02) = 0.156% HA LYS+ 60 - QD1 ILE 29 3.571% * 0.1510% (0.21 0.02 0.02) = 0.151% HA ALA 37 - QG1 VAL 13 3.571% * 0.1226% (0.17 0.02 0.02) = 0.123% HA ALA 37 - QD1 ILE 29 3.571% * 0.1188% (0.16 0.02 0.02) = 0.119% HA ASN 57 - QG1 VAL 13 3.571% * 0.1080% (0.15 0.02 0.02) = 0.108% HA ASN 57 - QD1 ILE 29 3.571% * 0.1047% (0.14 0.02 0.02) = 0.105% Peak 984 (3.84, 3.84, 56.96 ppm): 2 diagonal assignments: HA VAL 13 - HA VAL 13 (0.64) kept HA LYS+ 44 - HA LYS+ 44 (0.11) kept Peak 988 (3.28, 0.83, 15.62 ppm): 10 chemical-shift based assignments, quality = 0.932, support = 3.56, residual support = 22.9: T HD3 PRO 52 - QG1 VAL 13 10.000% * 49.4117% (0.94 10.00 2.87 12.41) = 49.412% kept T HD3 PRO 52 - QD1 ILE 29 10.000% * 48.9201% (0.93 10.00 4.36 34.15) = 48.920% kept HA LEU 23 - QD1 ILE 29 10.000% * 1.1877% (0.91 1.00 0.50 7.09) = 1.188% kept HA LEU 23 - QG1 VAL 13 10.000% * 0.2636% (0.92 1.00 0.11 0.02) = 0.264% HD3 ARG+ 53 - QG1 VAL 13 10.000% * 0.0497% (0.95 1.00 0.02 0.02) = 0.050% HE3 LYS+ 63 - QG1 VAL 13 10.000% * 0.0494% (0.94 1.00 0.02 0.02) = 0.049% HD3 ARG+ 53 - QD1 ILE 29 10.000% * 0.0492% (0.94 1.00 0.02 0.02) = 0.049% HE3 LYS+ 63 - QD1 ILE 29 10.000% * 0.0489% (0.93 1.00 0.02 0.02) = 0.049% HE3 LYS+ 66 - QG1 VAL 13 10.000% * 0.0099% (0.19 1.00 0.02 0.02) = 0.010% HE3 LYS+ 66 - QD1 ILE 29 10.000% * 0.0098% (0.19 1.00 0.02 0.02) = 0.010% Peak 989 (3.08, 0.83, 15.62 ppm): 12 chemical-shift based assignments, quality = 0.921, support = 3.6, residual support = 23.1: T HD3 PRO 52 - QG1 VAL 13 8.333% * 50.2712% (0.93 10.00 2.87 12.41) = 50.271% kept T HD3 PRO 52 - QD1 ILE 29 8.333% * 49.4609% (0.92 10.00 4.36 34.15) = 49.461% kept HB2 LYS+ 78 - QG1 VAL 13 8.333% * 0.0368% (0.68 1.00 0.02 0.02) = 0.037% HB2 LYS+ 78 - QD1 ILE 29 8.333% * 0.0362% (0.67 1.00 0.02 0.02) = 0.036% HB3 ASP- 25 - QG1 VAL 13 8.333% * 0.0348% (0.64 1.00 0.02 0.02) = 0.035% HB3 ASP- 25 - QD1 ILE 29 8.333% * 0.0342% (0.63 1.00 0.02 0.02) = 0.034% HA VAL 47 - QG1 VAL 13 8.333% * 0.0267% (0.49 1.00 0.02 0.02) = 0.027% HA VAL 47 - QD1 ILE 29 8.333% * 0.0262% (0.49 1.00 0.02 0.02) = 0.026% HB3 HIS+ 8 - QG1 VAL 13 8.333% * 0.0190% (0.35 1.00 0.02 0.02) = 0.019% HB3 HIS+ 8 - QD1 ILE 29 8.333% * 0.0187% (0.35 1.00 0.02 0.02) = 0.019% HA1 GLY 58 - QG1 VAL 13 8.333% * 0.0177% (0.33 1.00 0.02 0.02) = 0.018% HA1 GLY 58 - QD1 ILE 29 8.333% * 0.0175% (0.32 1.00 0.02 0.02) = 0.017% Peak 990 (2.64, 4.21, 57.06 ppm): 36 chemical-shift based assignments, quality = 0.495, support = 1.14, residual support = 2.0: T HD3 PRO 52 - HA GLU- 12 2.778% * 20.6949% (0.52 1.0 10.00 1.16 0.47) = 20.695% kept T HD3 PRO 52 - HA GLU- 109 2.778% * 20.5714% (0.79 1.0 10.00 0.76 0.16) = 20.571% kept O T HB3 ASP- 82 - HA ASP- 82 2.778% * 19.9819% (0.29 10.0 10.00 1.64 8.61) = 19.982% kept T HD3 PRO 52 - HA GLU- 64 2.778% * 18.7108% (0.62 1.0 10.00 0.89 0.19) = 18.711% kept T HD3 PRO 52 - HA ASP- 82 2.778% * 13.9784% (0.27 1.0 10.00 1.55 0.65) = 13.978% kept T HD3 PRO 52 - HA MET 126 2.778% * 3.0231% (0.34 1.0 10.00 0.26 0.02) = 3.023% kept T HD3 PRO 52 - HA LYS+ 44 2.778% * 1.5767% (0.03 1.0 10.00 1.40 1.28) = 1.577% kept T HB3 ASP- 82 - HA GLU- 109 2.778% * 0.5994% (0.88 1.0 10.00 0.02 0.02) = 0.599% T HB3 ASP- 82 - HA GLU- 12 2.778% * 0.3955% (0.58 1.0 10.00 0.02 0.02) = 0.396% HA1 GLY 58 - HA GLU- 109 2.778% * 0.0668% (0.98 1.0 1.00 0.02 0.02) = 0.067% HA1 GLY 58 - HA GLU- 64 2.778% * 0.0523% (0.77 1.0 1.00 0.02 0.02) = 0.052% HB3 ASP- 82 - HA GLU- 64 2.778% * 0.0469% (0.69 1.0 1.00 0.02 0.02) = 0.047% HA1 GLY 58 - HA GLU- 12 2.778% * 0.0441% (0.65 1.0 1.00 0.02 0.02) = 0.044% HA1 GLY 58 - HA MET 126 2.778% * 0.0287% (0.42 1.0 1.00 0.02 0.02) = 0.029% HB3 ASP- 82 - HA MET 126 2.778% * 0.0258% (0.38 1.0 1.00 0.02 0.02) = 0.026% T HB3 ASP- 82 - HA LYS+ 44 2.778% * 0.0250% (0.04 1.0 10.00 0.02 0.02) = 0.025% HE2 LYS+ 120 - HA GLU- 109 2.778% * 0.0228% (0.34 1.0 1.00 0.02 0.02) = 0.023% HA1 GLY 58 - HA ASP- 82 2.778% * 0.0223% (0.33 1.0 1.00 0.02 0.02) = 0.022% HE2 LYS+ 120 - HA GLU- 64 2.778% * 0.0178% (0.26 1.0 1.00 0.02 0.02) = 0.018% HE2 LYS+ 120 - HA GLU- 12 2.778% * 0.0150% (0.22 1.0 1.00 0.02 0.02) = 0.015% HE2 LYS+ 20 - HA GLU- 109 2.778% * 0.0117% (0.17 1.0 1.00 0.02 0.02) = 0.012% HA1 GLY 58 - HA LYS+ 44 2.778% * 0.0105% (0.04 1.0 1.00 0.08 0.02) = 0.010% HB2 ASP- 25 - HA GLU- 109 2.778% * 0.0103% (0.15 1.0 1.00 0.02 0.02) = 0.010% HE2 LYS+ 120 - HA MET 126 2.778% * 0.0098% (0.14 1.0 1.00 0.02 0.02) = 0.010% HE2 LYS+ 20 - HA GLU- 64 2.778% * 0.0092% (0.13 1.0 1.00 0.02 0.02) = 0.009% HB2 ASP- 25 - HA GLU- 64 2.778% * 0.0081% (0.12 1.0 1.00 0.02 0.02) = 0.008% HE2 LYS+ 20 - HA GLU- 12 2.778% * 0.0077% (0.11 1.0 1.00 0.02 0.02) = 0.008% HE2 LYS+ 120 - HA ASP- 82 2.778% * 0.0076% (0.11 1.0 1.00 0.02 0.02) = 0.008% HB2 ASP- 25 - HA GLU- 12 2.778% * 0.0068% (0.10 1.0 1.00 0.02 0.02) = 0.007% HE2 LYS+ 20 - HA MET 126 2.778% * 0.0050% (0.07 1.0 1.00 0.02 0.02) = 0.005% HB2 ASP- 25 - HA MET 126 2.778% * 0.0044% (0.07 1.0 1.00 0.02 0.02) = 0.004% HE2 LYS+ 20 - HA ASP- 82 2.778% * 0.0039% (0.06 1.0 1.00 0.02 0.02) = 0.004% HB2 ASP- 25 - HA ASP- 82 2.778% * 0.0034% (0.05 1.0 1.00 0.02 0.02) = 0.003% HE2 LYS+ 120 - HA LYS+ 44 2.778% * 0.0009% (0.01 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 20 - HA LYS+ 44 2.778% * 0.0005% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA LYS+ 44 2.778% * 0.0004% (0.01 1.0 1.00 0.02 0.02) = 0.000% Peak 991 (2.29, 4.27, 56.99 ppm): 25 chemical-shift based assignments, quality = 0.457, support = 2.03, residual support = 5.3: T HD3 PRO 52 - HA ARG+ 84 4.000% * 25.0955% (0.52 10.00 2.70 11.22) = 25.095% kept T HD3 PRO 52 - HA GLU- 75 4.000% * 24.7185% (0.52 10.00 2.52 3.08) = 24.718% kept T HD3 PRO 52 - HA GLU- 56 4.000% * 17.2713% (0.37 10.00 1.93 2.16) = 17.271% kept T HD3 PRO 52 - HA SER 85 4.000% * 15.6299% (0.54 10.00 1.20 2.62) = 15.630% kept T HD3 PRO 52 - HA LYS+ 108 4.000% * 10.8243% (0.28 10.00 1.61 8.68) = 10.824% kept T HG3 GLU- 64 - HA GLU- 56 4.000% * 3.0858% (0.46 10.00 0.28 0.02) = 3.086% kept HA1 GLY 58 - HA GLU- 56 4.000% * 1.3328% (0.33 1.00 1.68 0.31) = 1.333% kept HB2 PRO 86 - HA SER 85 4.000% * 0.5264% (0.93 1.00 0.24 0.25) = 0.526% T HG3 GLU- 64 - HA SER 85 4.000% * 0.3223% (0.67 10.00 0.02 0.02) = 0.322% T HG3 GLU- 64 - HA ARG+ 84 4.000% * 0.3108% (0.65 10.00 0.02 0.02) = 0.311% T HG3 GLU- 64 - HA GLU- 75 4.000% * 0.3061% (0.64 10.00 0.02 0.02) = 0.306% T HG3 GLU- 64 - HA LYS+ 108 4.000% * 0.1670% (0.35 10.00 0.02 0.02) = 0.167% HA1 GLY 58 - HA ARG+ 84 4.000% * 0.0933% (0.47 1.00 0.08 0.02) = 0.093% HA1 GLY 58 - HA GLU- 75 4.000% * 0.0829% (0.46 1.00 0.08 0.02) = 0.083% HB2 PRO 86 - HA ARG+ 84 4.000% * 0.0428% (0.89 1.00 0.02 0.02) = 0.043% HB2 PRO 86 - HA GLU- 75 4.000% * 0.0422% (0.88 1.00 0.02 0.02) = 0.042% HB2 PRO 86 - HA GLU- 56 4.000% * 0.0305% (0.64 1.00 0.02 0.02) = 0.030% HA1 GLY 58 - HA SER 85 4.000% * 0.0231% (0.48 1.00 0.02 0.02) = 0.023% HB2 PRO 86 - HA LYS+ 108 4.000% * 0.0230% (0.48 1.00 0.02 0.02) = 0.023% HB3 PRO 86 - HA SER 85 4.000% * 0.0145% (0.30 1.00 0.02 0.25) = 0.014% HB3 PRO 86 - HA ARG+ 84 4.000% * 0.0140% (0.29 1.00 0.02 0.02) = 0.014% HB3 PRO 86 - HA GLU- 75 4.000% * 0.0138% (0.29 1.00 0.02 0.02) = 0.014% HA1 GLY 58 - HA LYS+ 108 4.000% * 0.0120% (0.25 1.00 0.02 0.02) = 0.012% HB3 PRO 86 - HA GLU- 56 4.000% * 0.0099% (0.21 1.00 0.02 0.02) = 0.010% HB3 PRO 86 - HA LYS+ 108 4.000% * 0.0075% (0.16 1.00 0.02 0.02) = 0.008% Peak 992 (2.21, 4.22, 56.98 ppm): 105 chemical-shift based assignments, quality = 0.469, support = 1.59, residual support = 4.78: O T HG3 GLU- 109 - HA GLU- 109 0.952% * 32.1157% (0.79 10.0 10.00 2.37 11.57) = 32.116% kept T HG3 GLU- 109 - HA LYS+ 108 0.952% * 11.4290% (0.28 1.0 10.00 2.31 3.08) = 11.429% kept T HD3 PRO 52 - HA GLU- 12 0.952% * 11.1208% (0.47 1.0 10.00 1.16 0.47) = 11.121% kept T HG3 GLU- 107 - HA LYS+ 108 0.952% * 7.4188% (0.24 1.0 10.00 1.52 1.20) = 7.419% kept T HD3 PRO 52 - HA GLU- 109 0.952% * 6.7493% (0.44 1.0 10.00 0.76 0.16) = 6.749% kept O HG3 MET 126 - HA MET 126 0.952% * 5.6932% (0.28 10.0 1.00 1.00 0.95) = 5.693% kept T HG3 GLU- 107 - HA GLU- 109 0.952% * 5.1498% (0.68 1.0 10.00 0.38 0.02) = 5.150% kept T HD3 PRO 52 - HA LYS+ 108 0.952% * 5.0622% (0.16 1.0 10.00 1.61 8.68) = 5.062% kept T HD3 PRO 52 - HA GLU- 64 0.952% * 4.8162% (0.27 1.0 10.00 0.89 0.19) = 4.816% kept O HG2 MET 126 - HA MET 126 0.952% * 4.1341% (0.20 10.0 1.00 1.00 0.95) = 4.134% kept T HD3 PRO 52 - HA ASP- 82 0.952% * 2.0389% (0.07 1.0 10.00 1.55 0.65) = 2.039% kept T HD3 PRO 52 - HA LYS+ 44 0.952% * 0.9454% (0.03 1.0 10.00 1.40 1.28) = 0.945% T HD3 PRO 52 - HA MET 126 0.952% * 0.7755% (0.15 1.0 10.00 0.26 0.02) = 0.776% T HG3 GLU- 75 - HA GLU- 109 0.952% * 0.4127% (0.22 1.0 10.00 0.09 0.02) = 0.413% T HG3 GLU- 109 - HA GLU- 12 0.952% * 0.3471% (0.86 1.0 10.00 0.02 0.02) = 0.347% T HB2 GLU- 50 - HA GLU- 12 0.952% * 0.3099% (0.77 1.0 10.00 0.02 0.02) = 0.310% T HG3 GLU- 107 - HA GLU- 12 0.952% * 0.2958% (0.73 1.0 10.00 0.02 0.02) = 0.296% T HB2 GLU- 50 - HA LYS+ 108 0.952% * 0.1020% (0.25 1.0 10.00 0.02 0.02) = 0.102% T HG3 GLU- 75 - HA GLU- 12 0.952% * 0.0965% (0.24 1.0 10.00 0.02 0.02) = 0.097% T HB3 GLU- 75 - HA GLU- 12 0.952% * 0.0542% (0.13 1.0 10.00 0.02 0.02) = 0.054% HG3 GLU- 54 - HA GLU- 12 0.952% * 0.0374% (0.92 1.0 1.00 0.02 0.02) = 0.037% HG3 MET 126 - HA GLU- 12 0.952% * 0.0366% (0.91 1.0 1.00 0.02 0.02) = 0.037% HG3 GLU- 54 - HA GLU- 109 0.952% * 0.0346% (0.86 1.0 1.00 0.02 0.02) = 0.035% HG3 MET 126 - HA GLU- 109 0.952% * 0.0339% (0.84 1.0 1.00 0.02 0.02) = 0.034% HB2 LYS+ 113 - HA GLU- 12 0.952% * 0.0336% (0.83 1.0 1.00 0.02 0.02) = 0.034% T HG3 GLU- 75 - HA LYS+ 108 0.952% * 0.0318% (0.08 1.0 10.00 0.02 0.02) = 0.032% HB2 LYS+ 113 - HA GLU- 109 0.952% * 0.0311% (0.77 1.0 1.00 0.02 0.02) = 0.031% HB2 GLU- 50 - HA GLU- 109 0.952% * 0.0287% (0.71 1.0 1.00 0.02 0.02) = 0.029% HG2 MET 126 - HA GLU- 12 0.952% * 0.0266% (0.66 1.0 1.00 0.02 0.02) = 0.027% HG2 MET 126 - HA GLU- 109 0.952% * 0.0246% (0.61 1.0 1.00 0.02 0.02) = 0.025% T HG3 GLU- 109 - HA LYS+ 44 0.952% * 0.0244% (0.06 1.0 10.00 0.02 0.02) = 0.024% HG3 MET 118 - HA GLU- 12 0.952% * 0.0219% (0.54 1.0 1.00 0.02 0.02) = 0.022% T HB2 GLU- 50 - HA LYS+ 44 0.952% * 0.0218% (0.05 1.0 10.00 0.02 0.02) = 0.022% HG3 GLU- 54 - HA GLU- 64 0.952% * 0.0212% (0.53 1.0 1.00 0.02 0.02) = 0.021% T HG3 GLU- 107 - HA LYS+ 44 0.952% * 0.0208% (0.05 1.0 10.00 0.02 0.02) = 0.021% HG3 MET 126 - HA GLU- 64 0.952% * 0.0208% (0.51 1.0 1.00 0.02 0.02) = 0.021% HG3 MET 118 - HA GLU- 109 0.952% * 0.0203% (0.50 1.0 1.00 0.02 0.02) = 0.020% HG3 GLU- 109 - HA GLU- 64 0.952% * 0.0197% (0.49 1.0 1.00 0.02 0.02) = 0.020% HB2 LYS+ 113 - HA GLU- 64 0.952% * 0.0191% (0.47 1.0 1.00 0.02 0.02) = 0.019% T HB3 GLU- 75 - HA LYS+ 108 0.952% * 0.0179% (0.04 1.0 10.00 0.02 0.02) = 0.018% HB2 GLU- 50 - HA GLU- 64 0.952% * 0.0176% (0.44 1.0 1.00 0.02 0.02) = 0.018% HB3 PRO 52 - HA GLU- 12 0.952% * 0.0174% (0.43 1.0 1.00 0.02 0.47) = 0.017% HG3 GLU- 107 - HA GLU- 64 0.952% * 0.0168% (0.42 1.0 1.00 0.02 0.02) = 0.017% HB3 PRO 52 - HA GLU- 109 0.952% * 0.0161% (0.40 1.0 1.00 0.02 0.16) = 0.016% HG2 MET 126 - HA GLU- 64 0.952% * 0.0151% (0.37 1.0 1.00 0.02 0.02) = 0.015% HA1 GLY 58 - HA GLU- 12 0.952% * 0.0132% (0.33 1.0 1.00 0.02 0.02) = 0.013% HG3 MET 118 - HA GLU- 64 0.952% * 0.0125% (0.31 1.0 1.00 0.02 0.02) = 0.012% HG3 GLU- 54 - HA LYS+ 108 0.952% * 0.0123% (0.30 1.0 1.00 0.02 0.02) = 0.012% HA1 GLY 58 - HA GLU- 109 0.952% * 0.0122% (0.30 1.0 1.00 0.02 0.02) = 0.012% HG3 MET 126 - HA LYS+ 108 0.952% * 0.0121% (0.30 1.0 1.00 0.02 0.02) = 0.012% HG3 GLU- 54 - HA MET 126 0.952% * 0.0116% (0.29 1.0 1.00 0.02 0.02) = 0.012% HB2 LYS+ 113 - HA LYS+ 108 0.952% * 0.0111% (0.27 1.0 1.00 0.02 0.02) = 0.011% HG3 GLU- 109 - HA MET 126 0.952% * 0.0108% (0.27 1.0 1.00 0.02 0.02) = 0.011% HB2 LYS+ 113 - HA MET 126 0.952% * 0.0104% (0.26 1.0 1.00 0.02 0.02) = 0.010% HB3 PRO 52 - HA GLU- 64 0.952% * 0.0099% (0.24 1.0 1.00 0.02 0.19) = 0.010% HB2 GLU- 50 - HA MET 126 0.952% * 0.0096% (0.24 1.0 1.00 0.02 0.02) = 0.010% HG3 GLU- 107 - HA MET 126 0.952% * 0.0092% (0.23 1.0 1.00 0.02 0.02) = 0.009% HG2 MET 126 - HA LYS+ 108 0.952% * 0.0088% (0.22 1.0 1.00 0.02 0.02) = 0.009% HB3 PRO 104 - HA GLU- 12 0.952% * 0.0077% (0.19 1.0 1.00 0.02 0.02) = 0.008% HA1 GLY 58 - HA GLU- 64 0.952% * 0.0075% (0.19 1.0 1.00 0.02 0.02) = 0.008% HG3 MET 118 - HA LYS+ 108 0.952% * 0.0072% (0.18 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 104 - HA GLU- 109 0.952% * 0.0071% (0.18 1.0 1.00 0.02 0.02) = 0.007% HG3 MET 118 - HA MET 126 0.952% * 0.0068% (0.17 1.0 1.00 0.02 0.02) = 0.007% T HG3 GLU- 75 - HA LYS+ 44 0.952% * 0.0068% (0.02 1.0 10.00 0.02 0.02) = 0.007% HG2 GLN 16 - HA GLU- 12 0.952% * 0.0068% (0.17 1.0 1.00 0.02 0.02) = 0.007% HG2 GLN 16 - HA GLU- 109 0.952% * 0.0063% (0.16 1.0 1.00 0.02 0.02) = 0.006% HB3 PRO 52 - HA LYS+ 108 0.952% * 0.0057% (0.14 1.0 1.00 0.02 8.68) = 0.006% HG3 GLU- 75 - HA GLU- 64 0.952% * 0.0055% (0.14 1.0 1.00 0.02 0.02) = 0.005% HB3 PRO 52 - HA MET 126 0.952% * 0.0054% (0.13 1.0 1.00 0.02 0.02) = 0.005% T HB3 PRO 104 - HA LYS+ 44 0.952% * 0.0054% (0.01 1.0 10.00 0.02 0.02) = 0.005% HG3 GLU- 54 - HA ASP- 82 0.952% * 0.0051% (0.13 1.0 1.00 0.02 0.02) = 0.005% HG3 MET 126 - HA ASP- 82 0.952% * 0.0050% (0.12 1.0 1.00 0.02 0.02) = 0.005% HB3 GLU- 75 - HA GLU- 109 0.952% * 0.0050% (0.12 1.0 1.00 0.02 0.02) = 0.005% HG3 GLU- 109 - HA ASP- 82 0.952% * 0.0048% (0.12 1.0 1.00 0.02 0.02) = 0.005% HB2 LYS+ 113 - HA ASP- 82 0.952% * 0.0046% (0.11 1.0 1.00 0.02 0.02) = 0.005% HA1 GLY 58 - HA LYS+ 108 0.952% * 0.0044% (0.11 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 104 - HA GLU- 64 0.952% * 0.0044% (0.11 1.0 1.00 0.02 0.02) = 0.004% HB2 GLU- 50 - HA ASP- 82 0.952% * 0.0043% (0.11 1.0 1.00 0.02 0.02) = 0.004% HA1 GLY 58 - HA MET 126 0.952% * 0.0041% (0.10 1.0 1.00 0.02 0.02) = 0.004% HG3 GLU- 107 - HA ASP- 82 0.952% * 0.0041% (0.10 1.0 1.00 0.02 0.02) = 0.004% HG2 GLN 16 - HA GLU- 64 0.952% * 0.0039% (0.10 1.0 1.00 0.02 0.02) = 0.004% T HB3 GLU- 75 - HA LYS+ 44 0.952% * 0.0038% (0.01 1.0 10.00 0.02 0.02) = 0.004% HG2 MET 126 - HA ASP- 82 0.952% * 0.0036% (0.09 1.0 1.00 0.02 0.02) = 0.004% HA1 GLY 58 - HA LYS+ 44 0.952% * 0.0035% (0.02 1.0 1.00 0.08 0.02) = 0.004% HB3 GLU- 75 - HA GLU- 64 0.952% * 0.0031% (0.08 1.0 1.00 0.02 0.02) = 0.003% HG3 MET 118 - HA ASP- 82 0.952% * 0.0030% (0.07 1.0 1.00 0.02 0.02) = 0.003% HG3 GLU- 75 - HA MET 126 0.952% * 0.0030% (0.07 1.0 1.00 0.02 0.02) = 0.003% HG3 GLU- 54 - HA LYS+ 44 0.952% * 0.0026% (0.07 1.0 1.00 0.02 0.02) = 0.003% HG3 MET 126 - HA LYS+ 44 0.952% * 0.0026% (0.06 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 104 - HA LYS+ 108 0.952% * 0.0025% (0.06 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 104 - HA MET 126 0.952% * 0.0024% (0.06 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 52 - HA ASP- 82 0.952% * 0.0024% (0.06 1.0 1.00 0.02 0.65) = 0.002% HB2 LYS+ 113 - HA LYS+ 44 0.952% * 0.0024% (0.06 1.0 1.00 0.02 0.02) = 0.002% HG2 GLN 16 - HA LYS+ 108 0.952% * 0.0022% (0.06 1.0 1.00 0.02 0.38) = 0.002% HG2 GLN 16 - HA MET 126 0.952% * 0.0021% (0.05 1.0 1.00 0.02 0.02) = 0.002% HG2 MET 126 - HA LYS+ 44 0.952% * 0.0019% (0.05 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - HA ASP- 82 0.952% * 0.0018% (0.04 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - HA MET 126 0.952% * 0.0017% (0.04 1.0 1.00 0.02 0.02) = 0.002% HG3 MET 118 - HA LYS+ 44 0.952% * 0.0015% (0.04 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 75 - HA ASP- 82 0.952% * 0.0013% (0.03 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 52 - HA LYS+ 44 0.952% * 0.0012% (0.03 1.0 1.00 0.02 1.28) = 0.001% HB3 PRO 104 - HA ASP- 82 0.952% * 0.0011% (0.03 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 16 - HA ASP- 82 0.952% * 0.0009% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HA ASP- 82 0.952% * 0.0007% (0.02 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 16 - HA LYS+ 44 0.952% * 0.0005% (0.01 1.0 1.00 0.02 6.79) = 0.000% Peak 994 (1.91, 0.83, 15.60 ppm): 28 chemical-shift based assignments, quality = 0.52, support = 3.35, residual support = 39.2: O HB ILE 29 - QD1 ILE 29 3.571% * 50.4291% (0.69 10.0 1.00 3.51 57.62) = 50.429% kept T HD3 PRO 52 - QG1 VAL 13 3.571% * 21.5293% (0.30 1.0 10.00 2.87 12.41) = 21.529% kept T HD3 PRO 52 - QD1 ILE 29 3.571% * 21.0240% (0.29 1.0 10.00 4.36 34.15) = 21.024% kept HB2 LEU 23 - QD1 ILE 29 3.571% * 3.4113% (0.90 1.0 1.00 1.04 7.09) = 3.411% kept HB2 LEU 23 - QG1 VAL 13 3.571% * 1.8016% (0.92 1.0 1.00 0.54 0.02) = 1.802% kept HB ILE 29 - QG1 VAL 13 3.571% * 0.8143% (0.71 1.0 1.00 0.32 0.02) = 0.814% HD3 LYS+ 63 - QG1 VAL 13 3.571% * 0.0705% (0.97 1.0 1.00 0.02 0.02) = 0.070% HD3 LYS+ 63 - QD1 ILE 29 3.571% * 0.0688% (0.94 1.0 1.00 0.02 0.02) = 0.069% HB3 GLU- 56 - QG1 VAL 13 3.571% * 0.0686% (0.94 1.0 1.00 0.02 0.02) = 0.069% HB3 GLU- 56 - QD1 ILE 29 3.571% * 0.0670% (0.92 1.0 1.00 0.02 0.02) = 0.067% HB3 GLN 102 - QG1 VAL 13 3.571% * 0.0638% (0.87 1.0 1.00 0.02 0.02) = 0.064% HB3 GLN 102 - QD1 ILE 29 3.571% * 0.0623% (0.85 1.0 1.00 0.02 0.02) = 0.062% HB3 GLU- 54 - QG1 VAL 13 3.571% * 0.0617% (0.85 1.0 1.00 0.02 0.02) = 0.062% HB3 PRO 35 - QG1 VAL 13 3.571% * 0.0617% (0.85 1.0 1.00 0.02 0.02) = 0.062% HB3 GLU- 54 - QD1 ILE 29 3.571% * 0.0602% (0.83 1.0 1.00 0.02 0.02) = 0.060% HB3 PRO 35 - QD1 ILE 29 3.571% * 0.0602% (0.83 1.0 1.00 0.02 0.02) = 0.060% HB3 MET 118 - QG1 VAL 13 3.571% * 0.0516% (0.71 1.0 1.00 0.02 0.02) = 0.052% HB3 MET 118 - QD1 ILE 29 3.571% * 0.0504% (0.69 1.0 1.00 0.02 0.02) = 0.050% HB3 CYS 123 - QG1 VAL 13 3.571% * 0.0346% (0.47 1.0 1.00 0.02 0.02) = 0.035% HB3 CYS 123 - QD1 ILE 29 3.571% * 0.0338% (0.46 1.0 1.00 0.02 0.02) = 0.034% HB2 PRO 116 - QG1 VAL 13 3.571% * 0.0319% (0.44 1.0 1.00 0.02 0.02) = 0.032% HB2 PRO 116 - QD1 ILE 29 3.571% * 0.0311% (0.43 1.0 1.00 0.02 0.02) = 0.031% HG2 PRO 112 - QG1 VAL 13 3.571% * 0.0267% (0.37 1.0 1.00 0.02 0.02) = 0.027% HG2 PRO 112 - QD1 ILE 29 3.571% * 0.0261% (0.36 1.0 1.00 0.02 0.02) = 0.026% HB2 GLU- 75 - QG1 VAL 13 3.571% * 0.0158% (0.22 1.0 1.00 0.02 0.02) = 0.016% HB2 GLU- 75 - QD1 ILE 29 3.571% * 0.0155% (0.21 1.0 1.00 0.02 0.02) = 0.015% HB3 GLN 16 - QG1 VAL 13 3.571% * 0.0141% (0.19 1.0 1.00 0.02 0.02) = 0.014% HB3 GLN 16 - QD1 ILE 29 3.571% * 0.0137% (0.19 1.0 1.00 0.02 2.62) = 0.014% Peak 995 (1.72, 0.83, 15.58 ppm): 8 chemical-shift based assignments, quality = 0.272, support = 3.15, residual support = 19.8: T HD3 PRO 52 - QG1 VAL 13 12.500% * 43.7364% (0.20 10.00 2.87 12.41) = 43.736% kept T HD3 PRO 52 - QD1 ILE 29 12.500% * 41.6553% (0.19 10.00 4.36 34.15) = 41.655% kept HB2 GLN 16 - QD1 ILE 29 12.500% * 5.9184% (0.94 1.00 0.57 2.62) = 5.918% kept HB3 GLU- 50 - QG1 VAL 13 12.500% * 3.4256% (0.52 1.00 0.60 0.02) = 3.426% kept HB3 GLU- 50 - QD1 ILE 29 12.500% * 3.2207% (0.49 1.00 0.59 0.02) = 3.221% kept HB2 GLN 16 - QG1 VAL 13 12.500% * 1.6439% (0.99 1.00 0.15 0.02) = 1.644% kept HB ILE 48 - QG1 VAL 13 12.500% * 0.2047% (0.93 1.00 0.02 0.02) = 0.205% HB ILE 48 - QD1 ILE 29 12.500% * 0.1950% (0.89 1.00 0.02 1.86) = 0.195% Peak 996 (1.56, 0.83, 15.61 ppm): 24 chemical-shift based assignments, quality = 0.708, support = 2.26, residual support = 29.1: O HG13 ILE 29 - QD1 ILE 29 4.167% * 41.7981% (0.79 10.0 1.00 2.42 57.62) = 41.798% kept T HG LEU 17 - QD1 ILE 29 4.167% * 40.5210% (0.84 1.0 10.00 1.81 4.32) = 40.521% kept T HD3 PRO 52 - QG1 VAL 13 4.167% * 7.2187% (0.14 1.0 10.00 2.87 12.41) = 7.219% kept T HD3 PRO 52 - QD1 ILE 29 4.167% * 7.0757% (0.13 1.0 10.00 4.36 34.15) = 7.076% kept T HG LEU 17 - QG1 VAL 13 4.167% * 2.1827% (0.86 1.0 10.00 0.10 0.02) = 2.183% kept QG2 THR 24 - QD1 ILE 29 4.167% * 0.5479% (0.68 1.0 1.00 0.30 0.02) = 0.548% HD3 LYS+ 60 - QG1 VAL 13 4.167% * 0.0483% (0.91 1.0 1.00 0.02 0.02) = 0.048% HD3 LYS+ 60 - QD1 ILE 29 4.167% * 0.0473% (0.89 1.0 1.00 0.02 0.02) = 0.047% HB3 LEU 9 - QG1 VAL 13 4.167% * 0.0471% (0.89 1.0 1.00 0.02 0.02) = 0.047% HB3 LEU 90 - QG1 VAL 13 4.167% * 0.0471% (0.89 1.0 1.00 0.02 0.02) = 0.047% HB3 LEU 90 - QD1 ILE 29 4.167% * 0.0462% (0.87 1.0 1.00 0.02 0.02) = 0.046% HB3 LEU 9 - QD1 ILE 29 4.167% * 0.0462% (0.87 1.0 1.00 0.02 0.02) = 0.046% HB ILE 19 - QG1 VAL 13 4.167% * 0.0443% (0.83 1.0 1.00 0.02 0.02) = 0.044% HB ILE 19 - QD1 ILE 29 4.167% * 0.0434% (0.82 1.0 1.00 0.02 0.02) = 0.043% HG13 ILE 29 - QG1 VAL 13 4.167% * 0.0426% (0.80 1.0 1.00 0.02 0.02) = 0.043% HG3 LYS+ 60 - QG1 VAL 13 4.167% * 0.0426% (0.80 1.0 1.00 0.02 0.02) = 0.043% HG3 LYS+ 60 - QD1 ILE 29 4.167% * 0.0418% (0.79 1.0 1.00 0.02 0.02) = 0.042% QG2 THR 24 - QG1 VAL 13 4.167% * 0.0371% (0.70 1.0 1.00 0.02 0.02) = 0.037% HB2 PRO 31 - QG1 VAL 13 4.167% * 0.0310% (0.58 1.0 1.00 0.02 0.02) = 0.031% HB2 PRO 31 - QD1 ILE 29 4.167% * 0.0304% (0.57 1.0 1.00 0.02 0.02) = 0.030% HB3 LEU 23 - QG1 VAL 13 4.167% * 0.0192% (0.36 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 23 - QD1 ILE 29 4.167% * 0.0188% (0.35 1.0 1.00 0.02 7.09) = 0.019% HB3 LYS+ 32 - QG1 VAL 13 4.167% * 0.0114% (0.21 1.0 1.00 0.02 0.02) = 0.011% HB3 LYS+ 32 - QD1 ILE 29 4.167% * 0.0111% (0.21 1.0 1.00 0.02 0.02) = 0.011% Peak 997 (0.92, 4.29, 57.07 ppm): 72 chemical-shift based assignments, quality = 0.213, support = 0.817, residual support = 1.53: HG LEU 74 - HA GLU- 75 1.389% * 40.5804% (0.20 1.77 3.69) = 40.580% kept HG LEU 74 - HA ARG+ 84 1.389% * 16.3334% (0.30 0.49 0.17) = 16.333% kept HG2 LYS+ 78 - HA ARG+ 84 1.389% * 5.1523% (0.23 0.20 0.02) = 5.152% kept HG LEU 74 - HA SER 85 1.389% * 4.0785% (0.40 0.09 0.02) = 4.079% kept QG1 VAL 47 - HA ARG+ 84 1.389% * 1.5576% (0.16 0.09 0.02) = 1.558% kept QG2 VAL 99 - HA SER 85 1.389% * 1.4171% (0.63 0.02 0.02) = 1.417% kept QG2 VAL 73 - HA SER 85 1.389% * 1.4014% (0.63 0.02 0.02) = 1.401% kept HD3 LYS+ 120 - HA SER 85 1.389% * 1.4014% (0.63 0.02 0.02) = 1.401% kept QD1 LEU 17 - HA SER 85 1.389% * 1.0926% (0.49 0.02 0.02) = 1.093% kept QG2 VAL 99 - HA ARG+ 84 1.389% * 1.0449% (0.47 0.02 0.02) = 1.045% kept QG1 VAL 105 - HA SER 85 1.389% * 1.0382% (0.46 0.02 0.02) = 1.038% kept HD3 LYS+ 120 - HA ARG+ 84 1.389% * 1.0333% (0.46 0.02 0.02) = 1.033% kept QG2 VAL 73 - HA ARG+ 84 1.389% * 1.0333% (0.46 0.02 0.02) = 1.033% kept QD1 LEU 17 - HA ARG+ 84 1.389% * 0.8057% (0.36 0.02 0.02) = 0.806% QG1 VAL 105 - HA ARG+ 84 1.389% * 0.7655% (0.34 0.02 0.02) = 0.766% QG2 VAL 99 - HA GLU- 75 1.389% * 0.7248% (0.32 0.02 0.02) = 0.725% QG2 VAL 73 - HA GLU- 75 1.389% * 0.7168% (0.32 0.02 0.02) = 0.717% HD3 LYS+ 120 - HA GLU- 75 1.389% * 0.7168% (0.32 0.02 0.02) = 0.717% HG13 ILE 68 - HA SER 85 1.389% * 0.6959% (0.31 0.02 0.02) = 0.696% HG2 LYS+ 78 - HA SER 85 1.389% * 0.6959% (0.31 0.02 0.02) = 0.696% QG2 VAL 87 - HA SER 85 1.389% * 0.6410% (0.29 0.02 0.02) = 0.641% HG12 ILE 29 - HA SER 85 1.389% * 0.5878% (0.26 0.02 0.02) = 0.588% QD1 LEU 67 - HA SER 85 1.389% * 0.5878% (0.26 0.02 0.02) = 0.588% QD1 LEU 17 - HA GLU- 75 1.389% * 0.5589% (0.25 0.02 0.02) = 0.559% QG2 VAL 62 - HA SER 85 1.389% * 0.5366% (0.24 0.02 0.02) = 0.537% QG1 VAL 105 - HA GLU- 75 1.389% * 0.5310% (0.24 0.02 0.02) = 0.531% HG13 ILE 68 - HA ARG+ 84 1.389% * 0.5131% (0.23 0.02 0.02) = 0.513% QG2 VAL 99 - HA GLU- 56 1.389% * 0.5083% (0.23 0.02 0.02) = 0.508% QG2 VAL 73 - HA GLU- 56 1.389% * 0.5027% (0.22 0.02 0.02) = 0.503% HD3 LYS+ 120 - HA GLU- 56 1.389% * 0.5027% (0.22 0.02 0.02) = 0.503% QG1 VAL 47 - HA SER 85 1.389% * 0.4877% (0.22 0.02 0.02) = 0.488% QG2 VAL 87 - HA ARG+ 84 1.389% * 0.4726% (0.21 0.02 0.02) = 0.473% QG2 ILE 29 - HA SER 85 1.389% * 0.4413% (0.20 0.02 0.02) = 0.441% HG12 ILE 68 - HA SER 85 1.389% * 0.4413% (0.20 0.02 0.02) = 0.441% QG2 VAL 105 - HA SER 85 1.389% * 0.4413% (0.20 0.02 0.02) = 0.441% HG12 ILE 29 - HA ARG+ 84 1.389% * 0.4334% (0.19 0.02 0.02) = 0.433% QD1 LEU 67 - HA ARG+ 84 1.389% * 0.4334% (0.19 0.02 0.12) = 0.433% QG2 VAL 62 - HA ARG+ 84 1.389% * 0.3957% (0.18 0.02 0.02) = 0.396% QD1 LEU 17 - HA GLU- 56 1.389% * 0.3919% (0.18 0.02 0.02) = 0.392% QG1 VAL 105 - HA GLU- 56 1.389% * 0.3724% (0.17 0.02 0.02) = 0.372% QD1 ILE 100 - HA SER 85 1.389% * 0.3723% (0.17 0.02 0.02) = 0.372% HG2 LYS+ 78 - HA GLU- 75 1.389% * 0.3559% (0.16 0.02 0.02) = 0.356% HG13 ILE 68 - HA GLU- 75 1.389% * 0.3559% (0.16 0.02 0.02) = 0.356% QG2 VAL 87 - HA GLU- 75 1.389% * 0.3278% (0.15 0.02 0.02) = 0.328% QG2 ILE 29 - HA ARG+ 84 1.389% * 0.3254% (0.15 0.02 0.02) = 0.325% HG12 ILE 68 - HA ARG+ 84 1.389% * 0.3254% (0.15 0.02 0.02) = 0.325% QG2 VAL 105 - HA ARG+ 84 1.389% * 0.3254% (0.15 0.02 0.02) = 0.325% HG LEU 74 - HA GLU- 56 1.389% * 0.3214% (0.14 0.02 0.02) = 0.321% HG3 LYS+ 63 - HA SER 85 1.389% * 0.3183% (0.14 0.02 0.02) = 0.318% HG12 ILE 29 - HA GLU- 75 1.389% * 0.3006% (0.13 0.02 0.02) = 0.301% QD1 LEU 67 - HA GLU- 75 1.389% * 0.3006% (0.13 0.02 0.02) = 0.301% QD1 ILE 100 - HA ARG+ 84 1.389% * 0.2745% (0.12 0.02 0.02) = 0.275% QG2 VAL 62 - HA GLU- 75 1.389% * 0.2745% (0.12 0.02 0.02) = 0.274% HG13 ILE 68 - HA GLU- 56 1.389% * 0.2496% (0.11 0.02 0.02) = 0.250% HG2 LYS+ 78 - HA GLU- 56 1.389% * 0.2496% (0.11 0.02 0.02) = 0.250% QG1 VAL 47 - HA GLU- 75 1.389% * 0.2494% (0.11 0.02 0.02) = 0.249% HG3 LYS+ 63 - HA ARG+ 84 1.389% * 0.2347% (0.10 0.02 0.02) = 0.235% QG2 VAL 87 - HA GLU- 56 1.389% * 0.2299% (0.10 0.02 0.02) = 0.230% QG2 ILE 29 - HA GLU- 75 1.389% * 0.2257% (0.10 0.02 0.02) = 0.226% HG12 ILE 68 - HA GLU- 75 1.389% * 0.2257% (0.10 0.02 0.02) = 0.226% QG2 VAL 105 - HA GLU- 75 1.389% * 0.2257% (0.10 0.02 0.02) = 0.226% HG12 ILE 29 - HA GLU- 56 1.389% * 0.2108% (0.09 0.02 0.02) = 0.211% QD1 LEU 67 - HA GLU- 56 1.389% * 0.2108% (0.09 0.02 0.02) = 0.211% QG2 VAL 62 - HA GLU- 56 1.389% * 0.1925% (0.09 0.02 0.02) = 0.192% QD1 ILE 100 - HA GLU- 75 1.389% * 0.1904% (0.09 0.02 0.02) = 0.190% QG1 VAL 47 - HA GLU- 56 1.389% * 0.1749% (0.08 0.02 0.02) = 0.175% HG3 LYS+ 63 - HA GLU- 75 1.389% * 0.1628% (0.07 0.02 0.02) = 0.163% HG12 ILE 68 - HA GLU- 56 1.389% * 0.1583% (0.07 0.02 0.02) = 0.158% QG2 ILE 29 - HA GLU- 56 1.389% * 0.1583% (0.07 0.02 0.02) = 0.158% QG2 VAL 105 - HA GLU- 56 1.389% * 0.1583% (0.07 0.02 0.02) = 0.158% QD1 ILE 100 - HA GLU- 56 1.389% * 0.1335% (0.06 0.02 0.02) = 0.134% HG3 LYS+ 63 - HA GLU- 56 1.389% * 0.1142% (0.05 0.02 0.02) = 0.114% Peak 999 (0.83, 0.83, 15.61 ppm): 2 diagonal assignments: QG1 VAL 13 - QG1 VAL 13 (0.94) kept QD1 ILE 29 - QD1 ILE 29 (0.89) kept Peak 1002 (0.29, 0.83, 15.60 ppm): 2 chemical-shift based assignments, quality = 0.942, support = 1.33, residual support = 6.99: QD2 LEU 23 - QD1 ILE 29 50.000% * 98.5243% (0.94 1.35 7.09) = 98.524% kept QD2 LEU 23 - QG1 VAL 13 50.000% * 1.4757% (0.95 0.02 0.02) = 1.476% kept Peak 1004 (8.65, 4.28, 56.71 ppm): 6 chemical-shift based assignments, quality = 0.171, support = 2.66, residual support = 6.81: O HN SER 85 - HA ARG+ 84 16.667% * 57.7060% (0.19 10.0 2.79 7.23) = 57.706% kept O HN SER 85 - HA SER 85 16.667% * 42.1822% (0.14 10.0 2.50 6.25) = 42.182% kept HN SER 85 - HA GLU- 18 16.667% * 0.0555% (0.19 1.0 0.02 0.02) = 0.056% HN SER 85 - HA GLU- 75 16.667% * 0.0365% (0.12 1.0 0.02 0.02) = 0.037% HN SER 85 - HA HIS+ 4 16.667% * 0.0111% (0.04 1.0 0.02 0.02) = 0.011% HN SER 85 - HA LYS+ 108 16.667% * 0.0087% (0.03 1.0 0.02 0.02) = 0.009% Peak 1005 (8.34, 4.26, 56.70 ppm): 49 chemical-shift based assignments, quality = 0.156, support = 2.17, residual support = 6.49: O HN GLU- 109 - HA LYS+ 108 2.041% * 47.9977% (0.19 10.0 2.07 3.08) = 47.998% kept O HN LYS+ 108 - HA LYS+ 108 2.041% * 29.1121% (0.11 10.0 3.29 16.92) = 29.112% kept O HN ASN 76 - HA GLU- 75 2.041% * 20.6556% (0.15 10.0 1.07 0.39) = 20.656% kept HN GLU- 50 - HA GLU- 18 2.041% * 0.1973% (0.78 1.0 0.02 0.02) = 0.197% HN GLU- 109 - HA GLU- 18 2.041% * 0.1854% (0.73 1.0 0.02 0.02) = 0.185% HN LYS+ 108 - HA GLU- 18 2.041% * 0.1124% (0.44 1.0 0.02 0.02) = 0.112% HN GLY 114 - HA GLU- 18 2.041% * 0.1040% (0.41 1.0 0.02 0.02) = 0.104% HN GLU- 50 - HA ARG+ 84 2.041% * 0.0994% (0.39 1.0 0.02 0.02) = 0.099% HN GLU- 50 - HA GLU- 75 2.041% * 0.0948% (0.37 1.0 0.02 0.02) = 0.095% HN GLU- 109 - HA ARG+ 84 2.041% * 0.0934% (0.37 1.0 0.02 0.02) = 0.093% HN GLU- 109 - HA GLU- 75 2.041% * 0.0891% (0.35 1.0 0.02 0.02) = 0.089% HN ASN 76 - HA GLU- 18 2.041% * 0.0802% (0.32 1.0 0.02 0.02) = 0.080% HN GLU- 50 - HA HIS+ 4 2.041% * 0.0636% (0.25 1.0 0.02 0.02) = 0.064% HN GLU- 50 - HA SER 85 2.041% * 0.0610% (0.24 1.0 0.02 0.02) = 0.061% HN GLU- 109 - HA HIS+ 4 2.041% * 0.0598% (0.24 1.0 0.02 0.02) = 0.060% HN ALA 103 - HA GLU- 18 2.041% * 0.0594% (0.23 1.0 0.02 0.02) = 0.059% HN GLU- 109 - HA SER 85 2.041% * 0.0574% (0.23 1.0 0.02 0.02) = 0.057% HN LYS+ 108 - HA ARG+ 84 2.041% * 0.0566% (0.22 1.0 0.02 0.02) = 0.057% HN LYS+ 108 - HA GLU- 75 2.041% * 0.0540% (0.21 1.0 0.02 0.02) = 0.054% HN GLY 71 - HA GLU- 18 2.041% * 0.0533% (0.21 1.0 0.02 0.02) = 0.053% HN GLY 114 - HA ARG+ 84 2.041% * 0.0524% (0.21 1.0 0.02 0.02) = 0.052% HN GLU- 50 - HA LYS+ 108 2.041% * 0.0511% (0.20 1.0 0.02 0.02) = 0.051% HN GLY 114 - HA GLU- 75 2.041% * 0.0500% (0.20 1.0 0.02 0.02) = 0.050% HN ASN 76 - HA ARG+ 84 2.041% * 0.0404% (0.16 1.0 0.02 0.02) = 0.040% HN LYS+ 108 - HA HIS+ 4 2.041% * 0.0362% (0.14 1.0 0.02 0.02) = 0.036% HN LYS+ 108 - HA SER 85 2.041% * 0.0348% (0.14 1.0 0.02 0.02) = 0.035% HN GLY 114 - HA HIS+ 4 2.041% * 0.0335% (0.13 1.0 0.02 0.02) = 0.034% HN GLY 114 - HA SER 85 2.041% * 0.0322% (0.13 1.0 0.02 0.02) = 0.032% HN ALA 103 - HA ARG+ 84 2.041% * 0.0299% (0.12 1.0 0.02 0.02) = 0.030% HN ALA 103 - HA GLU- 75 2.041% * 0.0286% (0.11 1.0 0.02 0.02) = 0.029% HN GLY 114 - HA LYS+ 108 2.041% * 0.0269% (0.11 1.0 0.02 0.02) = 0.027% HN GLY 71 - HA ARG+ 84 2.041% * 0.0268% (0.11 1.0 0.02 0.02) = 0.027% HN ASN 76 - HA HIS+ 4 2.041% * 0.0259% (0.10 1.0 0.02 0.14) = 0.026% HN GLY 71 - HA GLU- 75 2.041% * 0.0256% (0.10 1.0 0.02 0.02) = 0.026% HN ASN 76 - HA SER 85 2.041% * 0.0248% (0.10 1.0 0.02 0.02) = 0.025% HN ASN 76 - HA LYS+ 108 2.041% * 0.0208% (0.08 1.0 0.02 0.02) = 0.021% HN ALA 103 - HA HIS+ 4 2.041% * 0.0192% (0.08 1.0 0.02 0.02) = 0.019% HN ALA 103 - HA SER 85 2.041% * 0.0184% (0.07 1.0 0.02 0.02) = 0.018% HN GLU- 50 - HA GLU- 12 2.041% * 0.0182% (0.07 1.0 0.02 0.02) = 0.018% HN GLY 71 - HA HIS+ 4 2.041% * 0.0172% (0.07 1.0 0.02 0.02) = 0.017% HN GLU- 109 - HA GLU- 12 2.041% * 0.0171% (0.07 1.0 0.02 0.02) = 0.017% HN GLY 71 - HA SER 85 2.041% * 0.0165% (0.07 1.0 0.02 0.02) = 0.016% HN ALA 103 - HA LYS+ 108 2.041% * 0.0154% (0.06 1.0 0.02 0.02) = 0.015% HN GLY 71 - HA LYS+ 108 2.041% * 0.0138% (0.05 1.0 0.02 0.02) = 0.014% HN LYS+ 108 - HA GLU- 12 2.041% * 0.0104% (0.04 1.0 0.02 0.02) = 0.010% HN GLY 114 - HA GLU- 12 2.041% * 0.0096% (0.04 1.0 0.02 0.02) = 0.010% HN ASN 76 - HA GLU- 12 2.041% * 0.0074% (0.03 1.0 0.02 0.02) = 0.007% HN ALA 103 - HA GLU- 12 2.041% * 0.0055% (0.02 1.0 0.02 0.02) = 0.005% HN GLY 71 - HA GLU- 12 2.041% * 0.0049% (0.02 1.0 0.02 0.02) = 0.005% Peak 1006 (8.36, 4.21, 56.81 ppm): 30 chemical-shift based assignments, quality = 0.353, support = 2.38, residual support = 10.4: O HN GLU- 109 - HA GLU- 109 3.333% * 58.3529% (0.47 10.0 2.26 11.57) = 58.353% kept O HN LYS+ 108 - HA LYS+ 108 3.333% * 17.2325% (0.14 10.0 3.29 16.92) = 17.232% kept O HN GLU- 109 - HA LYS+ 108 3.333% * 16.2289% (0.13 10.0 2.07 3.08) = 16.229% kept HN LYS+ 108 - HA GLU- 109 3.333% * 7.1179% (0.50 1.0 2.30 3.08) = 7.118% kept HN LYS+ 108 - HA GLU- 12 3.333% * 0.1003% (0.80 1.0 0.02 0.02) = 0.100% HN GLU- 109 - HA GLU- 12 3.333% * 0.0945% (0.76 1.0 0.02 0.02) = 0.094% HN ALA 103 - HA GLU- 12 3.333% * 0.0819% (0.66 1.0 0.02 0.02) = 0.082% HN GLY 71 - HA GLU- 12 3.333% * 0.0782% (0.63 1.0 0.02 0.02) = 0.078% HN LYS+ 108 - HA GLU- 64 3.333% * 0.0577% (0.46 1.0 0.02 0.02) = 0.058% HN GLU- 109 - HA GLU- 64 3.333% * 0.0544% (0.44 1.0 0.02 0.02) = 0.054% HN ALA 103 - HA GLU- 109 3.333% * 0.0506% (0.41 1.0 0.02 0.02) = 0.051% HN LYS+ 108 - HA MET 126 3.333% * 0.0504% (0.40 1.0 0.02 0.02) = 0.050% HN GLY 71 - HA GLU- 109 3.333% * 0.0483% (0.39 1.0 0.02 0.02) = 0.048% HN GLU- 109 - HA MET 126 3.333% * 0.0475% (0.38 1.0 0.02 0.02) = 0.047% HN ALA 103 - HA GLU- 64 3.333% * 0.0472% (0.38 1.0 0.02 0.02) = 0.047% HN GLY 71 - HA GLU- 64 3.333% * 0.0450% (0.36 1.0 0.02 0.02) = 0.045% HN GLU- 50 - HA GLU- 12 3.333% * 0.0421% (0.34 1.0 0.02 0.02) = 0.042% HN ALA 103 - HA MET 126 3.333% * 0.0412% (0.33 1.0 0.02 0.02) = 0.041% HN GLY 71 - HA MET 126 3.333% * 0.0393% (0.31 1.0 0.02 0.02) = 0.039% HN GLU- 50 - HA GLU- 109 3.333% * 0.0260% (0.21 1.0 0.02 0.02) = 0.026% HN GLU- 50 - HA GLU- 64 3.333% * 0.0242% (0.19 1.0 0.02 0.02) = 0.024% HN GLU- 50 - HA MET 126 3.333% * 0.0211% (0.17 1.0 0.02 0.02) = 0.021% HN LYS+ 108 - HA LYS+ 44 3.333% * 0.0210% (0.17 1.0 0.02 0.02) = 0.021% HN GLU- 109 - HA LYS+ 44 3.333% * 0.0198% (0.16 1.0 0.02 0.02) = 0.020% HN ALA 103 - HA LYS+ 44 3.333% * 0.0172% (0.14 1.0 0.02 0.02) = 0.017% HN GLY 71 - HA LYS+ 44 3.333% * 0.0164% (0.13 1.0 0.02 0.02) = 0.016% HN ALA 103 - HA LYS+ 108 3.333% * 0.0141% (0.11 1.0 0.02 0.02) = 0.014% HN GLY 71 - HA LYS+ 108 3.333% * 0.0134% (0.11 1.0 0.02 0.02) = 0.013% HN GLU- 50 - HA LYS+ 44 3.333% * 0.0088% (0.07 1.0 0.02 0.02) = 0.009% HN GLU- 50 - HA LYS+ 108 3.333% * 0.0072% (0.06 1.0 0.02 0.02) = 0.007% Peak 1007 (8.07, 4.22, 56.74 ppm): 48 chemical-shift based assignments, quality = 0.214, support = 1.77, residual support = 4.02: O HN LYS+ 110 - HA GLU- 109 2.083% * 81.9521% (0.25 10.0 1.88 4.52) = 81.952% kept O HN HIS+ 5 - HA HIS+ 4 2.083% * 8.5578% (0.05 10.0 1.00 0.02) = 8.558% kept HE22 GLN 16 - HA LYS+ 44 2.083% * 4.7081% (0.09 1.0 2.85 6.79) = 4.708% kept HN LYS+ 110 - HA LYS+ 108 2.083% * 1.3925% (0.10 1.0 0.77 0.02) = 1.392% kept HE22 GLN 16 - HA GLU- 109 2.083% * 0.9002% (0.16 1.0 0.33 0.02) = 0.900% HN HIS+ 5 - HA GLU- 12 2.083% * 0.2309% (0.66 1.0 0.02 0.02) = 0.231% HN CYS 121 - HA GLU- 12 2.083% * 0.1946% (0.56 1.0 0.02 0.02) = 0.195% HN LYS+ 110 - HA GLU- 12 2.083% * 0.1866% (0.53 1.0 0.02 0.02) = 0.187% HN ASN 15 - HA GLU- 12 2.083% * 0.1600% (0.46 1.0 0.02 0.02) = 0.160% HE22 GLN 16 - HA GLU- 12 2.083% * 0.1171% (0.33 1.0 0.02 0.02) = 0.117% HN HIS+ 5 - HA GLU- 109 2.083% * 0.1079% (0.31 1.0 0.02 0.02) = 0.108% HN HIS+ 5 - HA GLU- 64 2.083% * 0.0983% (0.28 1.0 0.02 0.02) = 0.098% HN HIS+ 5 - HA MET 126 2.083% * 0.0934% (0.27 1.0 0.02 0.02) = 0.093% HN CYS 121 - HA GLU- 109 2.083% * 0.0909% (0.26 1.0 0.02 0.02) = 0.091% HN CYS 121 - HA GLU- 64 2.083% * 0.0828% (0.24 1.0 0.02 0.02) = 0.083% HN LYS+ 110 - HA GLU- 64 2.083% * 0.0794% (0.23 1.0 0.02 0.02) = 0.079% HN CYS 121 - HA MET 126 2.083% * 0.0787% (0.23 1.0 0.02 0.02) = 0.079% HN LYS+ 110 - HA MET 126 2.083% * 0.0755% (0.22 1.0 0.02 0.02) = 0.075% HN ASN 15 - HA GLU- 109 2.083% * 0.0748% (0.21 1.0 0.02 0.02) = 0.075% HN ASN 15 - HA GLU- 64 2.083% * 0.0681% (0.19 1.0 0.02 0.02) = 0.068% HN HIS+ 5 - HA LYS+ 44 2.083% * 0.0650% (0.19 1.0 0.02 0.02) = 0.065% HN ASN 15 - HA MET 126 2.083% * 0.0648% (0.19 1.0 0.02 0.02) = 0.065% HN CYS 121 - HA LYS+ 44 2.083% * 0.0548% (0.16 1.0 0.02 0.02) = 0.055% HN LYS+ 110 - HA LYS+ 44 2.083% * 0.0525% (0.15 1.0 0.02 0.02) = 0.053% HN VAL 122 - HA GLU- 12 2.083% * 0.0519% (0.15 1.0 0.02 0.02) = 0.052% HE22 GLN 16 - HA GLU- 64 2.083% * 0.0498% (0.14 1.0 0.02 0.02) = 0.050% HE22 GLN 16 - HA MET 126 2.083% * 0.0474% (0.14 1.0 0.02 0.02) = 0.047% HN ASN 15 - HA LYS+ 44 2.083% * 0.0451% (0.13 1.0 0.02 0.02) = 0.045% HN HIS+ 5 - HA LYS+ 108 2.083% * 0.0445% (0.13 1.0 0.02 0.02) = 0.045% HN CYS 121 - HA LYS+ 108 2.083% * 0.0375% (0.11 1.0 0.02 0.02) = 0.038% HN ASN 15 - HA LYS+ 108 2.083% * 0.0309% (0.09 1.0 0.02 0.02) = 0.031% HN VAL 122 - HA GLU- 109 2.083% * 0.0242% (0.07 1.0 0.02 0.02) = 0.024% HE22 GLN 16 - HA LYS+ 108 2.083% * 0.0226% (0.06 1.0 0.02 0.38) = 0.023% HN VAL 122 - HA GLU- 64 2.083% * 0.0221% (0.06 1.0 0.02 0.02) = 0.022% HN VAL 122 - HA MET 126 2.083% * 0.0210% (0.06 1.0 0.02 0.02) = 0.021% HN VAL 122 - HA LYS+ 44 2.083% * 0.0146% (0.04 1.0 0.02 0.02) = 0.015% HN CYS 121 - HA HIS+ 4 2.083% * 0.0144% (0.04 1.0 0.02 0.02) = 0.014% HN LYS+ 110 - HA HIS+ 4 2.083% * 0.0138% (0.04 1.0 0.02 0.02) = 0.014% HN ASN 15 - HA HIS+ 4 2.083% * 0.0119% (0.03 1.0 0.02 0.02) = 0.012% HN VAL 122 - HA LYS+ 108 2.083% * 0.0100% (0.03 1.0 0.02 0.02) = 0.010% HN HIS+ 5 - HA GLU- 56 2.083% * 0.0095% (0.03 1.0 0.02 0.02) = 0.010% HE22 GLN 16 - HA HIS+ 4 2.083% * 0.0087% (0.02 1.0 0.02 0.02) = 0.009% HN CYS 121 - HA GLU- 56 2.083% * 0.0080% (0.02 1.0 0.02 0.02) = 0.008% HN LYS+ 110 - HA GLU- 56 2.083% * 0.0077% (0.02 1.0 0.02 0.02) = 0.008% HN ASN 15 - HA GLU- 56 2.083% * 0.0066% (0.02 1.0 0.02 0.02) = 0.007% HE22 GLN 16 - HA GLU- 56 2.083% * 0.0048% (0.01 1.0 0.02 0.53) = 0.005% HN VAL 122 - HA HIS+ 4 2.083% * 0.0038% (0.01 1.0 0.02 0.02) = 0.004% HN VAL 122 - HA GLU- 56 2.083% * 0.0021% (0.01 1.0 0.02 0.02) = 0.002% Peak 1009 (7.35, 4.28, 56.67 ppm): 36 chemical-shift based assignments, quality = 0.28, support = 0.57, residual support = 0.342: HE21 GLN 16 - HA GLU- 18 2.778% * 19.7652% (0.48 0.66 1.42) = 19.765% kept HE ARG+ 53 - HA GLU- 18 2.778% * 13.9098% (0.30 0.75 0.02) = 13.910% kept QE PHE 34 - HA GLU- 18 2.778% * 13.4805% (0.22 0.98 0.12) = 13.480% kept HE21 GLN 16 - HA GLU- 75 2.778% * 8.4929% (0.23 0.61 0.02) = 8.493% kept HZ2 TRP 51 - HA GLU- 18 2.778% * 7.6051% (0.22 0.55 0.02) = 7.605% kept HE21 GLN 16 - HA ARG+ 84 2.778% * 6.3402% (0.38 0.27 0.02) = 6.340% kept HZ PHE 34 - HA GLU- 18 2.778% * 6.1869% (0.22 0.45 0.12) = 6.187% kept HE ARG+ 53 - HA ARG+ 84 2.778% * 5.3743% (0.24 0.36 0.02) = 5.374% kept QE PHE 34 - HA ARG+ 84 2.778% * 3.4502% (0.18 0.32 0.02) = 3.450% kept HZ2 TRP 51 - HA ARG+ 84 2.778% * 2.9278% (0.18 0.27 0.02) = 2.928% kept HE21 GLN 16 - HA SER 85 2.778% * 2.7789% (0.27 0.17 0.02) = 2.779% kept HE ARG+ 53 - HA SER 85 2.778% * 2.4531% (0.17 0.24 0.02) = 2.453% kept HE ARG+ 53 - HA HIS+ 4 2.778% * 2.3185% (0.07 0.54 1.15) = 2.319% kept HZ2 TRP 51 - HA SER 85 2.778% * 1.3364% (0.12 0.17 0.02) = 1.336% kept QE PHE 34 - HA SER 85 2.778% * 0.8238% (0.12 0.11 0.02) = 0.824% HE22 GLN 102 - HA GLU- 18 2.778% * 0.4201% (0.34 0.02 0.02) = 0.420% HE22 GLN 102 - HA ARG+ 84 2.778% * 0.3346% (0.27 0.02 0.02) = 0.335% HE22 GLN 102 - HA SER 85 2.778% * 0.2348% (0.19 0.02 0.02) = 0.235% HZ PHE 34 - HA ARG+ 84 2.778% * 0.2184% (0.18 0.02 0.02) = 0.218% HE22 GLN 102 - HA GLU- 75 2.778% * 0.1966% (0.16 0.02 0.02) = 0.197% HE ARG+ 53 - HA GLU- 75 2.778% * 0.1736% (0.14 0.02 0.02) = 0.174% HZ PHE 34 - HA SER 85 2.778% * 0.1532% (0.12 0.02 0.02) = 0.153% HE21 GLN 16 - HA HIS+ 4 2.778% * 0.1389% (0.11 0.02 0.02) = 0.139% QE PHE 34 - HA GLU- 75 2.778% * 0.1283% (0.10 0.02 0.02) = 0.128% HZ PHE 34 - HA GLU- 75 2.778% * 0.1283% (0.10 0.02 0.02) = 0.128% HZ2 TRP 51 - HA GLU- 75 2.778% * 0.1283% (0.10 0.02 0.02) = 0.128% HE22 GLN 102 - HA HIS+ 4 2.778% * 0.0978% (0.08 0.02 0.02) = 0.098% QE PHE 34 - HA HIS+ 4 2.778% * 0.0638% (0.05 0.02 0.02) = 0.064% HZ2 TRP 51 - HA HIS+ 4 2.778% * 0.0638% (0.05 0.02 0.02) = 0.064% HZ PHE 34 - HA HIS+ 4 2.778% * 0.0638% (0.05 0.02 0.02) = 0.064% HE21 GLN 16 - HA LYS+ 108 2.778% * 0.0573% (0.05 0.02 0.38) = 0.057% HE22 GLN 102 - HA LYS+ 108 2.778% * 0.0403% (0.03 0.02 0.02) = 0.040% HE ARG+ 53 - HA LYS+ 108 2.778% * 0.0356% (0.03 0.02 0.02) = 0.036% QE PHE 34 - HA LYS+ 108 2.778% * 0.0263% (0.02 0.02 0.02) = 0.026% HZ PHE 34 - HA LYS+ 108 2.778% * 0.0263% (0.02 0.02 0.02) = 0.026% HZ2 TRP 51 - HA LYS+ 108 2.778% * 0.0263% (0.02 0.02 0.61) = 0.026% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 1012 (4.80, 4.28, 56.88 ppm): 42 chemical-shift based assignments, quality = 0.0897, support = 1.95, residual support = 5.38: HD3 PRO 52 - HA ARG+ 84 2.381% * 22.9369% (0.13 2.70 11.22) = 22.937% kept HA GLU- 107 - HA LYS+ 108 2.381% * 16.7343% (0.14 1.82 1.20) = 16.734% kept HD3 PRO 52 - HA GLU- 75 2.381% * 15.8470% (0.09 2.52 3.08) = 15.847% kept HD3 PRO 52 - HA SER 85 2.381% * 9.5793% (0.12 1.20 2.62) = 9.579% kept HD3 PRO 52 - HA GLU- 18 2.381% * 7.9490% (0.03 4.22 18.64) = 7.949% kept HD3 PRO 52 - HA GLU- 56 2.381% * 5.0177% (0.04 1.93 2.16) = 5.018% kept HA PRO 116 - HA LYS+ 108 2.381% * 3.5989% (0.11 0.48 0.02) = 3.599% kept HD3 PRO 52 - HA LYS+ 108 2.381% * 3.1858% (0.03 1.61 8.68) = 3.186% kept HA ASN 15 - HA LYS+ 108 2.381% * 2.7536% (0.10 0.40 0.02) = 2.754% kept HA LYS+ 113 - HA ARG+ 84 2.381% * 0.9278% (0.69 0.02 0.02) = 0.928% HA LYS+ 113 - HA SER 85 2.381% * 0.8728% (0.65 0.02 0.02) = 0.873% HA GLU- 107 - HA ARG+ 84 2.381% * 0.7854% (0.58 0.02 0.02) = 0.785% HA GLU- 107 - HA SER 85 2.381% * 0.7388% (0.55 0.02 0.02) = 0.739% HA LYS+ 113 - HA GLU- 75 2.381% * 0.6882% (0.51 0.02 0.02) = 0.688% HA PRO 116 - HA ARG+ 84 2.381% * 0.6387% (0.47 0.02 0.02) = 0.639% HA PRO 116 - HA SER 85 2.381% * 0.6008% (0.45 0.02 0.02) = 0.601% HA ASN 15 - HA ARG+ 84 2.381% * 0.5909% (0.44 0.02 0.02) = 0.591% HA GLU- 107 - HA GLU- 75 2.381% * 0.5825% (0.43 0.02 0.02) = 0.583% HA ASN 15 - HA SER 85 2.381% * 0.5559% (0.41 0.02 0.02) = 0.556% HA PRO 116 - HA GLU- 75 2.381% * 0.4738% (0.35 0.02 0.02) = 0.474% HA ASP- 115 - HA ARG+ 84 2.381% * 0.4556% (0.34 0.02 0.02) = 0.456% HA ASN 15 - HA GLU- 75 2.381% * 0.4383% (0.32 0.02 0.02) = 0.438% HA ASP- 115 - HA SER 85 2.381% * 0.4286% (0.32 0.02 0.02) = 0.429% HA ASP- 115 - HA GLU- 75 2.381% * 0.3380% (0.25 0.02 0.02) = 0.338% HA MET 97 - HA ARG+ 84 2.381% * 0.3375% (0.25 0.02 0.02) = 0.338% HA MET 97 - HA SER 85 2.381% * 0.3175% (0.24 0.02 0.02) = 0.318% HA LYS+ 113 - HA GLU- 56 2.381% * 0.2839% (0.21 0.02 0.02) = 0.284% HA MET 97 - HA GLU- 75 2.381% * 0.2504% (0.19 0.02 0.02) = 0.250% HA GLU- 107 - HA GLU- 56 2.381% * 0.2403% (0.18 0.02 0.02) = 0.240% HA LYS+ 113 - HA LYS+ 108 2.381% * 0.2172% (0.16 0.02 0.02) = 0.217% HA LYS+ 113 - HA GLU- 18 2.381% * 0.2060% (0.15 0.02 0.02) = 0.206% HA PRO 116 - HA GLU- 56 2.381% * 0.1955% (0.14 0.02 0.02) = 0.195% HA ASN 15 - HA GLU- 56 2.381% * 0.1808% (0.13 0.02 0.02) = 0.181% HA GLU- 107 - HA GLU- 18 2.381% * 0.1744% (0.13 0.02 0.02) = 0.174% HA PRO 116 - HA GLU- 18 2.381% * 0.1418% (0.11 0.02 0.02) = 0.142% HA ASP- 115 - HA GLU- 56 2.381% * 0.1394% (0.10 0.02 0.02) = 0.139% HA ASN 15 - HA GLU- 18 2.381% * 0.1312% (0.10 0.02 0.02) = 0.131% HA ASP- 115 - HA LYS+ 108 2.381% * 0.1066% (0.08 0.02 0.02) = 0.107% HA MET 97 - HA GLU- 56 2.381% * 0.1033% (0.08 0.02 0.02) = 0.103% HA ASP- 115 - HA GLU- 18 2.381% * 0.1012% (0.08 0.02 0.02) = 0.101% HA MET 97 - HA LYS+ 108 2.381% * 0.0790% (0.06 0.02 0.02) = 0.079% HA MET 97 - HA GLU- 18 2.381% * 0.0750% (0.06 0.02 0.02) = 0.075% Peak 1014 (4.44, 4.25, 56.86 ppm): 104 chemical-shift based assignments, quality = 0.155, support = 2.08, residual support = 6.18: T HD3 PRO 52 - HA GLU- 75 0.962% * 20.3220% (0.19 1.0 10.00 2.52 3.08) = 20.322% kept T HD3 PRO 52 - HA LYS+ 108 0.962% * 18.7880% (0.22 1.0 10.00 1.61 8.68) = 18.788% kept T HD3 PRO 52 - HA ARG+ 84 0.962% * 14.3581% (0.13 1.0 10.00 2.70 11.22) = 14.358% kept T HD3 PRO 52 - HA GLU- 56 0.962% * 12.5610% (0.12 1.0 10.00 1.93 2.16) = 12.561% kept T HD3 PRO 52 - HA GLU- 18 0.962% * 9.7591% (0.09 1.0 10.00 4.22 18.64) = 9.759% kept T HD3 PRO 52 - HA GLU- 12 0.962% * 7.3078% (0.12 1.0 10.00 1.16 0.47) = 7.308% kept T HD3 PRO 52 - HA SER 85 0.962% * 6.1934% (0.10 1.0 10.00 1.20 2.62) = 6.193% kept O HA PRO 86 - HA SER 85 0.962% * 2.9610% (0.06 10.0 1.00 1.00 0.25) = 2.961% kept HA VAL 73 - HA LYS+ 108 0.962% * 2.5045% (0.56 1.0 1.00 0.83 0.43) = 2.505% kept T HD3 PRO 52 - HA GLU- 109 0.962% * 1.5523% (0.04 1.0 10.00 0.76 0.16) = 1.552% kept T HA VAL 73 - HA GLU- 109 0.962% * 1.3792% (0.10 1.0 10.00 0.26 0.02) = 1.379% kept HA VAL 73 - HA GLU- 75 0.962% * 0.3228% (0.49 1.0 1.00 0.12 0.02) = 0.323% HB THR 24 - HA LYS+ 108 0.962% * 0.0752% (0.70 1.0 1.00 0.02 0.02) = 0.075% HA LYS+ 111 - HA LYS+ 108 0.962% * 0.0741% (0.69 1.0 1.00 0.02 0.02) = 0.074% HB THR 24 - HA GLU- 75 0.962% * 0.0653% (0.61 1.0 1.00 0.02 0.02) = 0.065% HA LYS+ 111 - HA GLU- 75 0.962% * 0.0643% (0.60 1.0 1.00 0.02 0.02) = 0.064% HB THR 24 - HA ARG+ 84 0.962% * 0.0461% (0.43 1.0 1.00 0.02 0.02) = 0.046% HA LYS+ 111 - HA ARG+ 84 0.962% * 0.0454% (0.42 1.0 1.00 0.02 0.02) = 0.045% HA VAL 99 - HA LYS+ 108 0.962% * 0.0434% (0.40 1.0 1.00 0.02 0.02) = 0.043% HB THR 24 - HA GLU- 56 0.962% * 0.0417% (0.39 1.0 1.00 0.02 0.02) = 0.042% HA LYS+ 111 - HA GLU- 56 0.962% * 0.0411% (0.38 1.0 1.00 0.02 0.02) = 0.041% HB THR 24 - HA GLU- 12 0.962% * 0.0405% (0.38 1.0 1.00 0.02 0.02) = 0.040% HA LYS+ 66 - HA LYS+ 108 0.962% * 0.0404% (0.38 1.0 1.00 0.02 0.02) = 0.040% HA CYS 121 - HA LYS+ 108 0.962% * 0.0404% (0.38 1.0 1.00 0.02 0.02) = 0.040% HA LYS+ 111 - HA GLU- 12 0.962% * 0.0398% (0.37 1.0 1.00 0.02 0.02) = 0.040% HA VAL 99 - HA GLU- 75 0.962% * 0.0377% (0.35 1.0 1.00 0.02 0.02) = 0.038% HA VAL 73 - HA ARG+ 84 0.962% * 0.0372% (0.35 1.0 1.00 0.02 0.02) = 0.037% HA LYS+ 66 - HA GLU- 75 0.962% * 0.0351% (0.33 1.0 1.00 0.02 0.02) = 0.035% HA CYS 121 - HA GLU- 75 0.962% * 0.0351% (0.33 1.0 1.00 0.02 0.02) = 0.035% HA VAL 73 - HA GLU- 56 0.962% * 0.0336% (0.31 1.0 1.00 0.02 0.02) = 0.034% HB THR 24 - HA SER 85 0.962% * 0.0331% (0.31 1.0 1.00 0.02 0.02) = 0.033% HA LYS+ 111 - HA SER 85 0.962% * 0.0326% (0.30 1.0 1.00 0.02 0.02) = 0.033% HA VAL 73 - HA GLU- 12 0.962% * 0.0326% (0.30 1.0 1.00 0.02 0.02) = 0.033% HA GLU- 50 - HA LYS+ 108 0.962% * 0.0316% (0.29 1.0 1.00 0.02 0.02) = 0.032% HB THR 24 - HA GLU- 18 0.962% * 0.0314% (0.29 1.0 1.00 0.02 0.02) = 0.031% HA LYS+ 111 - HA GLU- 18 0.962% * 0.0309% (0.29 1.0 1.00 0.02 0.02) = 0.031% HA GLU- 50 - HA GLU- 75 0.962% * 0.0274% (0.25 1.0 1.00 0.02 0.02) = 0.027% HA VAL 73 - HA SER 85 0.962% * 0.0267% (0.25 1.0 1.00 0.02 0.02) = 0.027% HA VAL 99 - HA ARG+ 84 0.962% * 0.0266% (0.25 1.0 1.00 0.02 0.02) = 0.027% HA VAL 73 - HA GLU- 18 0.962% * 0.0253% (0.24 1.0 1.00 0.02 0.02) = 0.025% HA LYS+ 66 - HA ARG+ 84 0.962% * 0.0248% (0.23 1.0 1.00 0.02 0.02) = 0.025% HA CYS 121 - HA ARG+ 84 0.962% * 0.0248% (0.23 1.0 1.00 0.02 0.02) = 0.025% HA VAL 99 - HA GLU- 56 0.962% * 0.0241% (0.22 1.0 1.00 0.02 0.02) = 0.024% HA HIS+ 14 - HA LYS+ 108 0.962% * 0.0237% (0.22 1.0 1.00 0.02 0.02) = 0.024% HA VAL 99 - HA GLU- 12 0.962% * 0.0234% (0.22 1.0 1.00 0.02 0.02) = 0.023% HA LYS+ 66 - HA GLU- 56 0.962% * 0.0224% (0.21 1.0 1.00 0.02 0.02) = 0.022% HA CYS 121 - HA GLU- 56 0.962% * 0.0224% (0.21 1.0 1.00 0.02 0.02) = 0.022% HA LYS+ 66 - HA GLU- 12 0.962% * 0.0217% (0.20 1.0 1.00 0.02 0.02) = 0.022% HA CYS 121 - HA GLU- 12 0.962% * 0.0217% (0.20 1.0 1.00 0.02 0.02) = 0.022% HA THR 24 - HA LYS+ 108 0.962% * 0.0213% (0.20 1.0 1.00 0.02 0.02) = 0.021% HA HIS+ 14 - HA GLU- 75 0.962% * 0.0206% (0.19 1.0 1.00 0.02 0.02) = 0.021% HA GLU- 50 - HA ARG+ 84 0.962% * 0.0194% (0.18 1.0 1.00 0.02 0.02) = 0.019% HA VAL 99 - HA SER 85 0.962% * 0.0191% (0.18 1.0 1.00 0.02 0.02) = 0.019% HA ILE 101 - HA LYS+ 108 0.962% * 0.0191% (0.18 1.0 1.00 0.02 0.02) = 0.019% HA THR 24 - HA GLU- 75 0.962% * 0.0185% (0.17 1.0 1.00 0.02 0.02) = 0.019% HA VAL 99 - HA GLU- 18 0.962% * 0.0181% (0.17 1.0 1.00 0.02 0.02) = 0.018% HA LYS+ 66 - HA SER 85 0.962% * 0.0178% (0.17 1.0 1.00 0.02 0.02) = 0.018% HA CYS 121 - HA SER 85 0.962% * 0.0178% (0.17 1.0 1.00 0.02 0.02) = 0.018% HA GLU- 50 - HA GLU- 56 0.962% * 0.0175% (0.16 1.0 1.00 0.02 0.02) = 0.018% HA ILE 100 - HA LYS+ 108 0.962% * 0.0171% (0.16 1.0 1.00 0.02 0.02) = 0.017% HA GLU- 50 - HA GLU- 12 0.962% * 0.0170% (0.16 1.0 1.00 0.02 0.02) = 0.017% HA CYS 121 - HA GLU- 18 0.962% * 0.0168% (0.16 1.0 1.00 0.02 0.02) = 0.017% HA LYS+ 66 - HA GLU- 18 0.962% * 0.0168% (0.16 1.0 1.00 0.02 0.02) = 0.017% HA ILE 101 - HA GLU- 75 0.962% * 0.0166% (0.15 1.0 1.00 0.02 0.02) = 0.017% HA ILE 100 - HA GLU- 75 0.962% * 0.0148% (0.14 1.0 1.00 0.02 0.02) = 0.015% HA HIS+ 14 - HA ARG+ 84 0.962% * 0.0145% (0.14 1.0 1.00 0.02 0.02) = 0.015% HA GLU- 50 - HA SER 85 0.962% * 0.0139% (0.13 1.0 1.00 0.02 0.02) = 0.014% HA PRO 86 - HA LYS+ 108 0.962% * 0.0134% (0.12 1.0 1.00 0.02 0.02) = 0.013% HA GLU- 50 - HA GLU- 18 0.962% * 0.0132% (0.12 1.0 1.00 0.02 0.02) = 0.013% HA HIS+ 14 - HA GLU- 56 0.962% * 0.0131% (0.12 1.0 1.00 0.02 0.02) = 0.013% HB THR 24 - HA GLU- 109 0.962% * 0.0131% (0.12 1.0 1.00 0.02 0.02) = 0.013% HA THR 24 - HA ARG+ 84 0.962% * 0.0131% (0.12 1.0 1.00 0.02 0.02) = 0.013% HA LYS+ 111 - HA GLU- 109 0.962% * 0.0129% (0.12 1.0 1.00 0.02 0.02) = 0.013% HA HIS+ 14 - HA GLU- 12 0.962% * 0.0127% (0.12 1.0 1.00 0.02 0.02) = 0.013% HA THR 24 - HA GLU- 56 0.962% * 0.0118% (0.11 1.0 1.00 0.02 0.02) = 0.012% HA ILE 101 - HA ARG+ 84 0.962% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.012% HA PRO 86 - HA GLU- 75 0.962% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.012% HA THR 24 - HA GLU- 12 0.962% * 0.0115% (0.11 1.0 1.00 0.02 0.02) = 0.011% HA ILE 101 - HA GLU- 56 0.962% * 0.0106% (0.10 1.0 1.00 0.02 0.02) = 0.011% HA ILE 100 - HA ARG+ 84 0.962% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA HIS+ 14 - HA SER 85 0.962% * 0.0104% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA ILE 101 - HA GLU- 12 0.962% * 0.0103% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA HIS+ 14 - HA GLU- 18 0.962% * 0.0099% (0.09 1.0 1.00 0.02 0.02) = 0.010% HA ILE 100 - HA GLU- 56 0.962% * 0.0095% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA THR 24 - HA SER 85 0.962% * 0.0094% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA ILE 100 - HA GLU- 12 0.962% * 0.0092% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA THR 24 - HA GLU- 18 0.962% * 0.0089% (0.08 1.0 1.00 0.02 0.02) = 0.009% HA ILE 101 - HA SER 85 0.962% * 0.0084% (0.08 1.0 1.00 0.02 0.02) = 0.008% HA PRO 86 - HA ARG+ 84 0.962% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.008% HA ILE 101 - HA GLU- 18 0.962% * 0.0080% (0.07 1.0 1.00 0.02 0.02) = 0.008% HA VAL 99 - HA GLU- 109 0.962% * 0.0076% (0.07 1.0 1.00 0.02 0.02) = 0.008% HA ILE 100 - HA SER 85 0.962% * 0.0075% (0.07 1.0 1.00 0.02 0.02) = 0.008% HA PRO 86 - HA GLU- 56 0.962% * 0.0075% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA PRO 86 - HA GLU- 12 0.962% * 0.0072% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA ILE 100 - HA GLU- 18 0.962% * 0.0071% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA LYS+ 66 - HA GLU- 109 0.962% * 0.0070% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA CYS 121 - HA GLU- 109 0.962% * 0.0070% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA PRO 86 - HA GLU- 18 0.962% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.006% HA GLU- 50 - HA GLU- 109 0.962% * 0.0055% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA HIS+ 14 - HA GLU- 109 0.962% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.004% HA THR 24 - HA GLU- 109 0.962% * 0.0037% (0.03 1.0 1.00 0.02 0.02) = 0.004% HA ILE 101 - HA GLU- 109 0.962% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.003% HA ILE 100 - HA GLU- 109 0.962% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.003% HA PRO 86 - HA GLU- 109 0.962% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1021 (4.26, 4.26, 56.70 ppm): 6 diagonal assignments: HA GLU- 18 - HA GLU- 18 (0.78) kept HA GLU- 75 - HA GLU- 75 (0.42) kept HA ARG+ 84 - HA ARG+ 84 (0.39) kept HA SER 85 - HA SER 85 (0.22) kept HA HIS+ 4 - HA HIS+ 4 (0.18) kept HA LYS+ 108 - HA LYS+ 108 (0.12) kept Peak 1032 (4.22, 4.21, 56.84 ppm): 5 diagonal assignments: HA GLU- 12 - HA GLU- 12 (0.89) kept HA GLU- 109 - HA GLU- 109 (0.43) kept HA GLU- 64 - HA GLU- 64 (0.11) kept HA LYS+ 108 - HA LYS+ 108 (0.04) kept HA LYS+ 44 - HA LYS+ 44 (0.03) kept Peak 1051 (1.99, 4.25, 56.88 ppm): 84 chemical-shift based assignments, quality = 0.346, support = 2.16, residual support = 10.5: O HB2 LYS+ 108 - HA LYS+ 108 1.190% * 31.6701% (0.65 10.0 1.00 2.36 16.92) = 31.670% kept T HD3 PRO 52 - HA GLU- 75 1.190% * 14.3082% (0.29 1.0 10.00 2.52 3.08) = 14.308% kept T HD3 PRO 52 - HA ARG+ 84 1.190% * 11.6673% (0.24 1.0 10.00 2.70 11.22) = 11.667% kept T HD3 PRO 52 - HA LYS+ 108 1.190% * 9.8996% (0.25 1.0 10.00 1.61 8.68) = 9.900% kept O T HB3 GLU- 75 - HA GLU- 75 1.190% * 8.4936% (0.17 10.0 10.00 1.14 13.80) = 8.494% kept T HD3 PRO 52 - HA GLU- 56 1.190% * 8.3991% (0.18 1.0 10.00 1.93 2.16) = 8.399% kept T HD3 PRO 52 - HA SER 85 1.190% * 5.4877% (0.19 1.0 10.00 1.20 2.62) = 5.488% kept T HD3 PRO 52 - HA GLU- 18 1.190% * 5.3459% (0.11 1.0 10.00 4.22 18.64) = 5.346% kept T HD3 PRO 52 - HA GLU- 12 1.190% * 2.0999% (0.07 1.0 10.00 1.16 0.47) = 2.100% kept T HB3 GLU- 75 - HA GLU- 56 1.190% * 0.9073% (0.11 1.0 10.00 0.35 0.02) = 0.907% T HB2 HIS+ 14 - HA GLU- 75 1.190% * 0.2650% (0.54 1.0 10.00 0.02 0.02) = 0.265% T HB2 HIS+ 14 - HA LYS+ 108 1.190% * 0.2284% (0.47 1.0 10.00 0.02 0.02) = 0.228% T HB2 HIS+ 14 - HA GLU- 56 1.190% * 0.1609% (0.33 1.0 10.00 0.02 0.02) = 0.161% T HB2 HIS+ 14 - HA GLU- 18 1.190% * 0.0990% (0.20 1.0 10.00 0.02 0.02) = 0.099% T HB3 GLU- 75 - HA LYS+ 108 1.190% * 0.0732% (0.15 1.0 10.00 0.02 0.02) = 0.073% T HB2 HIS+ 14 - HA GLU- 12 1.190% * 0.0670% (0.14 1.0 10.00 0.02 0.02) = 0.067% HB2 LYS+ 108 - HA GLU- 75 1.190% * 0.0367% (0.75 1.0 1.00 0.02 0.02) = 0.037% T HB3 GLU- 75 - HA GLU- 18 1.190% * 0.0317% (0.06 1.0 10.00 0.02 0.02) = 0.032% HB2 LYS+ 108 - HA ARG+ 84 1.190% * 0.0300% (0.61 1.0 1.00 0.02 0.02) = 0.030% HG2 PRO 86 - HA GLU- 75 1.190% * 0.0297% (0.61 1.0 1.00 0.02 0.02) = 0.030% HG2 PRO 86 - HA LYS+ 108 1.190% * 0.0256% (0.52 1.0 1.00 0.02 0.02) = 0.026% HB VAL 105 - HA GLU- 75 1.190% * 0.0248% (0.51 1.0 1.00 0.02 0.02) = 0.025% HG2 PRO 86 - HA ARG+ 84 1.190% * 0.0243% (0.49 1.0 1.00 0.02 0.02) = 0.024% HB2 LYS+ 108 - HA SER 85 1.190% * 0.0235% (0.48 1.0 1.00 0.02 0.02) = 0.023% HB2 LYS+ 108 - HA GLU- 56 1.190% * 0.0223% (0.46 1.0 1.00 0.02 0.02) = 0.022% HB2 HIS+ 14 - HA ARG+ 84 1.190% * 0.0216% (0.44 1.0 1.00 0.02 0.02) = 0.022% T HB3 GLU- 75 - HA GLU- 12 1.190% * 0.0215% (0.04 1.0 10.00 0.02 0.02) = 0.021% HB VAL 105 - HA LYS+ 108 1.190% * 0.0214% (0.44 1.0 1.00 0.02 0.02) = 0.021% HB VAL 105 - HA ARG+ 84 1.190% * 0.0203% (0.41 1.0 1.00 0.02 0.02) = 0.020% HG2 PRO 86 - HA SER 85 1.190% * 0.0190% (0.39 1.0 1.00 0.02 0.25) = 0.019% HG2 GLU- 64 - HA GLU- 75 1.190% * 0.0184% (0.37 1.0 1.00 0.02 0.02) = 0.018% HG2 PRO 86 - HA GLU- 56 1.190% * 0.0181% (0.37 1.0 1.00 0.02 0.02) = 0.018% HB2 HIS+ 14 - HA SER 85 1.190% * 0.0169% (0.35 1.0 1.00 0.02 0.02) = 0.017% HG3 PRO 104 - HA GLU- 75 1.190% * 0.0168% (0.34 1.0 1.00 0.02 0.02) = 0.017% HB VAL 105 - HA SER 85 1.190% * 0.0159% (0.32 1.0 1.00 0.02 0.02) = 0.016% HG2 GLU- 64 - HA LYS+ 108 1.190% * 0.0158% (0.32 1.0 1.00 0.02 0.02) = 0.016% HB VAL 105 - HA GLU- 56 1.190% * 0.0151% (0.31 1.0 1.00 0.02 0.02) = 0.015% HG2 GLU- 64 - HA ARG+ 84 1.190% * 0.0150% (0.31 1.0 1.00 0.02 0.02) = 0.015% HG3 PRO 104 - HA LYS+ 108 1.190% * 0.0145% (0.30 1.0 1.00 0.02 0.02) = 0.015% HG3 PRO 104 - HA ARG+ 84 1.190% * 0.0137% (0.28 1.0 1.00 0.02 0.02) = 0.014% HB2 LYS+ 108 - HA GLU- 18 1.190% * 0.0137% (0.28 1.0 1.00 0.02 0.02) = 0.014% HG2 PRO 116 - HA GLU- 75 1.190% * 0.0126% (0.26 1.0 1.00 0.02 0.02) = 0.013% HG2 GLU- 64 - HA SER 85 1.190% * 0.0117% (0.24 1.0 1.00 0.02 0.02) = 0.012% HB3 PRO 112 - HA GLU- 75 1.190% * 0.0114% (0.23 1.0 1.00 0.02 0.02) = 0.011% HG2 GLU- 64 - HA GLU- 56 1.190% * 0.0112% (0.23 1.0 1.00 0.02 0.02) = 0.011% HG2 PRO 86 - HA GLU- 18 1.190% * 0.0111% (0.23 1.0 1.00 0.02 0.02) = 0.011% HG2 PRO 116 - HA LYS+ 108 1.190% * 0.0109% (0.22 1.0 1.00 0.02 0.02) = 0.011% HG3 PRO 104 - HA SER 85 1.190% * 0.0108% (0.22 1.0 1.00 0.02 0.02) = 0.011% HG2 PRO 116 - HA ARG+ 84 1.190% * 0.0103% (0.21 1.0 1.00 0.02 0.02) = 0.010% HG3 PRO 104 - HA GLU- 56 1.190% * 0.0102% (0.21 1.0 1.00 0.02 0.02) = 0.010% HB3 PRO 112 - HA LYS+ 108 1.190% * 0.0098% (0.20 1.0 1.00 0.02 0.02) = 0.010% HB2 LYS+ 108 - HA GLU- 12 1.190% * 0.0093% (0.19 1.0 1.00 0.02 0.02) = 0.009% HB3 PRO 112 - HA ARG+ 84 1.190% * 0.0093% (0.19 1.0 1.00 0.02 0.02) = 0.009% HB VAL 105 - HA GLU- 18 1.190% * 0.0093% (0.19 1.0 1.00 0.02 0.02) = 0.009% HB2 PRO 112 - HA GLU- 75 1.190% * 0.0091% (0.19 1.0 1.00 0.02 0.02) = 0.009% HG2 PRO 116 - HA SER 85 1.190% * 0.0081% (0.16 1.0 1.00 0.02 0.02) = 0.008% HB2 PRO 112 - HA LYS+ 108 1.190% * 0.0079% (0.16 1.0 1.00 0.02 0.02) = 0.008% HG2 PRO 116 - HA GLU- 56 1.190% * 0.0077% (0.16 1.0 1.00 0.02 0.02) = 0.008% HG2 PRO 86 - HA GLU- 12 1.190% * 0.0075% (0.15 1.0 1.00 0.02 0.02) = 0.008% HB2 PRO 112 - HA ARG+ 84 1.190% * 0.0074% (0.15 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 112 - HA SER 85 1.190% * 0.0073% (0.15 1.0 1.00 0.02 0.02) = 0.007% HB3 GLU- 75 - HA ARG+ 84 1.190% * 0.0069% (0.14 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 112 - HA GLU- 56 1.190% * 0.0069% (0.14 1.0 1.00 0.02 0.02) = 0.007% HG2 GLU- 64 - HA GLU- 18 1.190% * 0.0069% (0.14 1.0 1.00 0.02 0.02) = 0.007% HB2 LYS+ 44 - HA GLU- 75 1.190% * 0.0063% (0.13 1.0 1.00 0.02 0.02) = 0.006% HG3 PRO 104 - HA GLU- 18 1.190% * 0.0063% (0.13 1.0 1.00 0.02 0.02) = 0.006% HB VAL 105 - HA GLU- 12 1.190% * 0.0063% (0.13 1.0 1.00 0.02 0.02) = 0.006% HB2 PRO 112 - HA SER 85 1.190% * 0.0058% (0.12 1.0 1.00 0.02 0.02) = 0.006% HB2 PRO 112 - HA GLU- 56 1.190% * 0.0055% (0.11 1.0 1.00 0.02 0.02) = 0.006% HB2 LYS+ 44 - HA LYS+ 108 1.190% * 0.0054% (0.11 1.0 1.00 0.02 0.02) = 0.005% HB3 GLU- 75 - HA SER 85 1.190% * 0.0054% (0.11 1.0 1.00 0.02 0.02) = 0.005% HB2 LYS+ 44 - HA ARG+ 84 1.190% * 0.0052% (0.11 1.0 1.00 0.02 0.02) = 0.005% HG2 PRO 116 - HA GLU- 18 1.190% * 0.0047% (0.10 1.0 1.00 0.02 0.02) = 0.005% HG2 GLU- 64 - HA GLU- 12 1.190% * 0.0046% (0.09 1.0 1.00 0.02 0.02) = 0.005% HG3 PRO 104 - HA GLU- 12 1.190% * 0.0043% (0.09 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 112 - HA GLU- 18 1.190% * 0.0043% (0.09 1.0 1.00 0.02 0.02) = 0.004% HB2 LYS+ 44 - HA SER 85 1.190% * 0.0040% (0.08 1.0 1.00 0.02 0.02) = 0.004% HB2 LYS+ 44 - HA GLU- 56 1.190% * 0.0038% (0.08 1.0 1.00 0.02 0.02) = 0.004% HB2 PRO 112 - HA GLU- 18 1.190% * 0.0034% (0.07 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 116 - HA GLU- 12 1.190% * 0.0032% (0.07 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 112 - HA GLU- 12 1.190% * 0.0029% (0.06 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 44 - HA GLU- 18 1.190% * 0.0024% (0.05 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 112 - HA GLU- 12 1.190% * 0.0023% (0.05 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 44 - HA GLU- 12 1.190% * 0.0016% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 1052 (1.96, 4.22, 56.81 ppm): 84 chemical-shift based assignments, quality = 0.323, support = 1.77, residual support = 6.85: O HB3 GLU- 109 - HA GLU- 109 1.190% * 46.7522% (0.46 10.0 1.00 2.40 11.57) = 46.752% kept T HD3 PRO 52 - HA GLU- 12 1.190% * 16.3909% (0.28 1.0 10.00 1.16 0.47) = 16.391% kept T HD3 PRO 52 - HA GLU- 109 1.190% * 5.8623% (0.15 1.0 10.00 0.76 0.16) = 5.862% kept T HD3 PRO 52 - HA LYS+ 108 1.190% * 5.5255% (0.07 1.0 10.00 1.61 8.68) = 5.526% kept T HD3 PRO 52 - HA GLU- 64 1.190% * 5.3290% (0.12 1.0 10.00 0.89 0.19) = 5.329% kept O HB2 LYS+ 108 - HA LYS+ 108 1.190% * 4.1469% (0.04 10.0 1.00 2.36 16.92) = 4.147% kept HB VAL 13 - HA GLU- 12 1.190% * 3.9828% (0.84 1.0 1.00 0.94 0.02) = 3.983% kept T HD3 PRO 52 - HA LYS+ 44 1.190% * 3.7448% (0.05 1.0 10.00 1.40 1.28) = 3.745% kept HB3 GLU- 109 - HA LYS+ 108 1.190% * 2.3605% (0.21 1.0 1.00 2.26 3.08) = 2.360% kept T HD3 PRO 52 - HA GLU- 56 1.190% * 1.6734% (0.02 1.0 10.00 1.93 2.16) = 1.673% kept T HD3 PRO 52 - HA MET 126 1.190% * 1.2544% (0.09 1.0 10.00 0.26 0.02) = 1.254% kept T HB2 GLU- 75 - HA GLU- 12 1.190% * 0.4183% (0.41 1.0 10.00 0.02 0.02) = 0.418% T HB2 GLU- 75 - HA GLU- 109 1.190% * 0.2281% (0.22 1.0 10.00 0.02 0.02) = 0.228% T HB2 GLU- 75 - HA GLU- 64 1.190% * 0.1784% (0.18 1.0 10.00 0.02 0.02) = 0.178% T HB VAL 122 - HA LYS+ 44 1.190% * 0.1626% (0.16 1.0 10.00 0.02 0.02) = 0.163% T HB VAL 13 - HA LYS+ 44 1.190% * 0.1612% (0.16 1.0 10.00 0.02 0.02) = 0.161% T HB2 GLU- 75 - HA MET 126 1.190% * 0.1428% (0.14 1.0 10.00 0.02 0.02) = 0.143% T HB3 LYS+ 55 - HA LYS+ 44 1.190% * 0.1117% (0.11 1.0 10.00 0.02 0.02) = 0.112% HB VAL 122 - HA GLU- 12 1.190% * 0.0859% (0.85 1.0 1.00 0.02 0.02) = 0.086% HB3 GLU- 109 - HA GLU- 12 1.190% * 0.0858% (0.84 1.0 1.00 0.02 0.02) = 0.086% HG3 PRO 116 - HA GLU- 12 1.190% * 0.0842% (0.83 1.0 1.00 0.02 0.02) = 0.084% T HB2 GLU- 75 - HA LYS+ 44 1.190% * 0.0792% (0.08 1.0 10.00 0.02 0.02) = 0.079% HG3 PRO 31 - HA GLU- 12 1.190% * 0.0657% (0.65 1.0 1.00 0.02 0.02) = 0.066% HB3 LYS+ 55 - HA GLU- 12 1.190% * 0.0590% (0.58 1.0 1.00 0.02 0.02) = 0.059% HG3 PRO 104 - HA GLU- 12 1.190% * 0.0556% (0.55 1.0 1.00 0.02 0.02) = 0.056% HB VAL 122 - HA GLU- 109 1.190% * 0.0469% (0.46 1.0 1.00 0.02 0.02) = 0.047% HB VAL 13 - HA GLU- 109 1.190% * 0.0464% (0.46 1.0 1.00 0.02 0.02) = 0.046% HG3 PRO 116 - HA GLU- 109 1.190% * 0.0459% (0.45 1.0 1.00 0.02 0.02) = 0.046% T HB2 PRO 116 - HA LYS+ 44 1.190% * 0.0406% (0.04 1.0 10.00 0.02 0.02) = 0.041% HB VAL 122 - HA GLU- 64 1.190% * 0.0367% (0.36 1.0 1.00 0.02 0.02) = 0.037% HB3 GLU- 109 - HA GLU- 64 1.190% * 0.0366% (0.36 1.0 1.00 0.02 0.02) = 0.037% HB VAL 13 - HA GLU- 64 1.190% * 0.0363% (0.36 1.0 1.00 0.02 0.02) = 0.036% HG3 PRO 116 - HA GLU- 64 1.190% * 0.0359% (0.35 1.0 1.00 0.02 0.02) = 0.036% HG3 PRO 31 - HA GLU- 109 1.190% * 0.0358% (0.35 1.0 1.00 0.02 0.02) = 0.036% HB3 LYS+ 55 - HA GLU- 109 1.190% * 0.0322% (0.32 1.0 1.00 0.02 0.02) = 0.032% HG3 PRO 104 - HA GLU- 109 1.190% * 0.0303% (0.30 1.0 1.00 0.02 0.02) = 0.030% HB VAL 122 - HA MET 126 1.190% * 0.0293% (0.29 1.0 1.00 0.02 0.02) = 0.029% HB3 GLU- 109 - HA MET 126 1.190% * 0.0293% (0.29 1.0 1.00 0.02 0.02) = 0.029% HB VAL 13 - HA MET 126 1.190% * 0.0291% (0.29 1.0 1.00 0.02 0.02) = 0.029% HG3 PRO 116 - HA MET 126 1.190% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.029% HG3 PRO 31 - HA GLU- 64 1.190% * 0.0280% (0.28 1.0 1.00 0.02 0.02) = 0.028% HG2 PRO 112 - HA GLU- 12 1.190% * 0.0265% (0.26 1.0 1.00 0.02 0.02) = 0.027% HB3 LYS+ 55 - HA GLU- 64 1.190% * 0.0252% (0.25 1.0 1.00 0.02 0.02) = 0.025% HG3 PRO 104 - HA GLU- 64 1.190% * 0.0237% (0.23 1.0 1.00 0.02 0.02) = 0.024% HG3 PRO 31 - HA MET 126 1.190% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 PRO 116 - HA GLU- 12 1.190% * 0.0214% (0.21 1.0 1.00 0.02 0.02) = 0.021% HB VAL 122 - HA LYS+ 108 1.190% * 0.0210% (0.21 1.0 1.00 0.02 0.02) = 0.021% HB VAL 13 - HA LYS+ 108 1.190% * 0.0208% (0.20 1.0 1.00 0.02 0.02) = 0.021% HG3 PRO 116 - HA LYS+ 108 1.190% * 0.0205% (0.20 1.0 1.00 0.02 0.02) = 0.021% HB3 LYS+ 55 - HA MET 126 1.190% * 0.0201% (0.20 1.0 1.00 0.02 0.02) = 0.020% HG3 PRO 104 - HA MET 126 1.190% * 0.0190% (0.19 1.0 1.00 0.02 0.02) = 0.019% HB2 LYS+ 108 - HA GLU- 12 1.190% * 0.0170% (0.17 1.0 1.00 0.02 0.02) = 0.017% HB3 GLU- 109 - HA LYS+ 44 1.190% * 0.0162% (0.16 1.0 1.00 0.02 0.02) = 0.016% HG3 PRO 31 - HA LYS+ 108 1.190% * 0.0160% (0.16 1.0 1.00 0.02 0.02) = 0.016% HG3 PRO 116 - HA LYS+ 44 1.190% * 0.0159% (0.16 1.0 1.00 0.02 0.02) = 0.016% HG2 PRO 112 - HA GLU- 109 1.190% * 0.0145% (0.14 1.0 1.00 0.02 0.02) = 0.014% HB3 LYS+ 55 - HA LYS+ 108 1.190% * 0.0144% (0.14 1.0 1.00 0.02 0.02) = 0.014% HG3 PRO 104 - HA LYS+ 108 1.190% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.014% HG3 PRO 31 - HA LYS+ 44 1.190% * 0.0124% (0.12 1.0 1.00 0.02 0.02) = 0.012% HB2 PRO 116 - HA GLU- 109 1.190% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.012% HG2 PRO 112 - HA GLU- 64 1.190% * 0.0113% (0.11 1.0 1.00 0.02 0.02) = 0.011% HG3 PRO 104 - HA LYS+ 44 1.190% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.011% HB2 GLU- 75 - HA LYS+ 108 1.190% * 0.0102% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB2 LYS+ 108 - HA GLU- 109 1.190% * 0.0093% (0.09 1.0 1.00 0.02 3.08) = 0.009% HB2 PRO 116 - HA GLU- 64 1.190% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.009% HG2 PRO 112 - HA MET 126 1.190% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.009% HB2 PRO 116 - HA MET 126 1.190% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB2 LYS+ 108 - HA GLU- 64 1.190% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.007% HG2 PRO 112 - HA LYS+ 108 1.190% * 0.0065% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB2 LYS+ 108 - HA MET 126 1.190% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB VAL 122 - HA GLU- 56 1.190% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 GLU- 109 - HA GLU- 56 1.190% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB2 PRO 116 - HA LYS+ 108 1.190% * 0.0052% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB VAL 13 - HA GLU- 56 1.190% * 0.0052% (0.05 1.0 1.00 0.02 0.02) = 0.005% HG3 PRO 116 - HA GLU- 56 1.190% * 0.0052% (0.05 1.0 1.00 0.02 0.02) = 0.005% HG2 PRO 112 - HA LYS+ 44 1.190% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.005% HG3 PRO 31 - HA GLU- 56 1.190% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 55 - HA GLU- 56 1.190% * 0.0036% (0.04 1.0 1.00 0.02 7.07) = 0.004% HG3 PRO 104 - HA GLU- 56 1.190% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 108 - HA LYS+ 44 1.190% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB2 GLU- 75 - HA GLU- 56 1.190% * 0.0026% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - HA GLU- 56 1.190% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 116 - HA GLU- 56 1.190% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA GLU- 56 1.190% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 1053 (1.40, 4.21, 56.79 ppm): 72 chemical-shift based assignments, quality = 0.0953, support = 1.23, residual support = 6.51: O T HG3 LYS+ 108 - HA LYS+ 108 1.389% * 35.8458% (0.05 10.0 10.00 2.21 16.92) = 35.846% kept T QG2 THR 38 - HA LYS+ 44 1.389% * 32.2688% (0.14 1.0 10.00 0.68 0.22) = 32.269% kept HG3 LYS+ 108 - HA GLU- 109 1.389% * 9.5345% (0.17 1.0 1.00 1.63 3.08) = 9.534% kept HG LEU 74 - HA GLU- 64 1.389% * 4.2769% (0.18 1.0 1.00 0.70 0.02) = 4.277% kept HG LEU 74 - HA LYS+ 44 1.389% * 2.2653% (0.08 1.0 1.00 0.89 0.58) = 2.265% kept HD3 LYS+ 44 - HA LYS+ 44 1.389% * 1.8899% (0.07 1.0 1.00 0.84 3.26) = 1.890% kept T HB2 LYS+ 120 - HA GLU- 64 1.389% * 1.1815% (0.17 1.0 10.00 0.02 0.02) = 1.181% kept T HB2 LYS+ 120 - HA MET 126 1.389% * 1.0489% (0.15 1.0 10.00 0.02 0.02) = 1.049% kept T QB ALA 37 - HA LYS+ 44 1.389% * 0.9550% (0.14 1.0 10.00 0.02 0.02) = 0.955% HD3 LYS+ 20 - HA GLU- 12 1.389% * 0.5083% (0.75 1.0 1.00 0.02 0.02) = 0.508% T HB2 LYS+ 120 - HA LYS+ 44 1.389% * 0.4903% (0.07 1.0 10.00 0.02 0.02) = 0.490% QB ALA 42 - HA GLU- 12 1.389% * 0.4661% (0.69 1.0 1.00 0.02 0.02) = 0.466% HG LEU 74 - HA MET 126 1.389% * 0.4567% (0.16 1.0 1.00 0.08 0.02) = 0.457% T QG2 THR 39 - HA LYS+ 44 1.389% * 0.4476% (0.07 1.0 10.00 0.02 0.02) = 0.448% T HG3 LYS+ 108 - HA LYS+ 44 1.389% * 0.4476% (0.07 1.0 10.00 0.02 0.02) = 0.448% QB ALA 37 - HA GLU- 12 1.389% * 0.4303% (0.64 1.0 1.00 0.02 0.02) = 0.430% QG2 THR 38 - HA GLU- 12 1.389% * 0.4303% (0.64 1.0 1.00 0.02 0.02) = 0.430% HD3 LYS+ 20 - HA GLU- 109 1.389% * 0.2945% (0.43 1.0 1.00 0.02 0.02) = 0.294% HD3 LYS+ 20 - HA GLU- 64 1.389% * 0.2719% (0.40 1.0 1.00 0.02 0.02) = 0.272% QB ALA 42 - HA GLU- 109 1.389% * 0.2700% (0.40 1.0 1.00 0.02 0.02) = 0.270% QB ALA 42 - HA GLU- 64 1.389% * 0.2493% (0.37 1.0 1.00 0.02 0.02) = 0.249% QB ALA 37 - HA GLU- 109 1.389% * 0.2493% (0.37 1.0 1.00 0.02 0.02) = 0.249% QG2 THR 38 - HA GLU- 109 1.389% * 0.2493% (0.37 1.0 1.00 0.02 0.02) = 0.249% HD3 LYS+ 20 - HA MET 126 1.389% * 0.2413% (0.36 1.0 1.00 0.02 0.02) = 0.241% HB2 LYS+ 20 - HA GLU- 12 1.389% * 0.2409% (0.36 1.0 1.00 0.02 0.02) = 0.241% QB ALA 37 - HA GLU- 64 1.389% * 0.2301% (0.34 1.0 1.00 0.02 0.02) = 0.230% QG2 THR 38 - HA GLU- 64 1.389% * 0.2301% (0.34 1.0 1.00 0.02 0.02) = 0.230% HG LEU 74 - HA GLU- 12 1.389% * 0.2294% (0.34 1.0 1.00 0.02 0.02) = 0.229% QB ALA 42 - HA MET 126 1.389% * 0.2213% (0.33 1.0 1.00 0.02 0.02) = 0.221% HB2 LYS+ 120 - HA GLU- 12 1.389% * 0.2209% (0.33 1.0 1.00 0.02 0.02) = 0.221% QB ALA 37 - HA MET 126 1.389% * 0.2043% (0.30 1.0 1.00 0.02 0.02) = 0.204% QG2 THR 38 - HA MET 126 1.389% * 0.2043% (0.30 1.0 1.00 0.02 0.02) = 0.204% QG2 THR 39 - HA GLU- 12 1.389% * 0.2017% (0.30 1.0 1.00 0.02 0.02) = 0.202% HD3 LYS+ 44 - HA GLU- 12 1.389% * 0.2017% (0.30 1.0 1.00 0.02 0.02) = 0.202% HG3 LYS+ 108 - HA GLU- 12 1.389% * 0.2017% (0.30 1.0 1.00 0.02 0.02) = 0.202% HB2 LYS+ 20 - HA GLU- 109 1.389% * 0.1396% (0.21 1.0 1.00 0.02 0.02) = 0.140% HG LEU 74 - HA GLU- 109 1.389% * 0.1329% (0.20 1.0 1.00 0.02 0.02) = 0.133% HB2 LYS+ 20 - HA GLU- 64 1.389% * 0.1288% (0.19 1.0 1.00 0.02 0.02) = 0.129% HB2 LYS+ 120 - HA GLU- 109 1.389% * 0.1280% (0.19 1.0 1.00 0.02 0.02) = 0.128% QG2 THR 39 - HA GLU- 109 1.389% * 0.1168% (0.17 1.0 1.00 0.02 0.02) = 0.117% HD3 LYS+ 44 - HA GLU- 109 1.389% * 0.1168% (0.17 1.0 1.00 0.02 0.02) = 0.117% HB2 LYS+ 20 - HA MET 126 1.389% * 0.1144% (0.17 1.0 1.00 0.02 0.02) = 0.114% HD3 LYS+ 20 - HA LYS+ 44 1.389% * 0.1128% (0.17 1.0 1.00 0.02 0.02) = 0.113% QG2 THR 39 - HA GLU- 64 1.389% * 0.1079% (0.16 1.0 1.00 0.02 0.02) = 0.108% HD3 LYS+ 44 - HA GLU- 64 1.389% * 0.1079% (0.16 1.0 1.00 0.02 0.02) = 0.108% HG3 LYS+ 108 - HA GLU- 64 1.389% * 0.1079% (0.16 1.0 1.00 0.02 0.02) = 0.108% HB3 LYS+ 20 - HA GLU- 12 1.389% * 0.1063% (0.16 1.0 1.00 0.02 0.02) = 0.106% QB ALA 42 - HA LYS+ 44 1.389% * 0.1035% (0.15 1.0 1.00 0.02 0.02) = 0.103% QG2 THR 39 - HA MET 126 1.389% * 0.0958% (0.14 1.0 1.00 0.02 0.02) = 0.096% HG3 LYS+ 108 - HA MET 126 1.389% * 0.0958% (0.14 1.0 1.00 0.02 0.02) = 0.096% HD3 LYS+ 44 - HA MET 126 1.389% * 0.0958% (0.14 1.0 1.00 0.02 0.02) = 0.096% HD3 LYS+ 20 - HA LYS+ 108 1.389% * 0.0903% (0.13 1.0 1.00 0.02 0.02) = 0.090% HD3 LYS+ 113 - HA GLU- 12 1.389% * 0.0829% (0.12 1.0 1.00 0.02 0.02) = 0.083% QB ALA 42 - HA LYS+ 108 1.389% * 0.0828% (0.12 1.0 1.00 0.02 0.02) = 0.083% QB ALA 37 - HA LYS+ 108 1.389% * 0.0765% (0.11 1.0 1.00 0.02 0.02) = 0.076% QG2 THR 38 - HA LYS+ 108 1.389% * 0.0765% (0.11 1.0 1.00 0.02 0.02) = 0.076% HB3 LYS+ 20 - HA GLU- 109 1.389% * 0.0616% (0.09 1.0 1.00 0.02 0.02) = 0.062% HB3 LYS+ 20 - HA GLU- 64 1.389% * 0.0569% (0.08 1.0 1.00 0.02 0.02) = 0.057% HB2 LYS+ 20 - HA LYS+ 44 1.389% * 0.0535% (0.08 1.0 1.00 0.02 0.02) = 0.053% HB3 LYS+ 20 - HA MET 126 1.389% * 0.0505% (0.07 1.0 1.00 0.02 0.02) = 0.050% HD3 LYS+ 113 - HA GLU- 109 1.389% * 0.0480% (0.07 1.0 1.00 0.02 0.02) = 0.048% HD3 LYS+ 113 - HA GLU- 64 1.389% * 0.0443% (0.07 1.0 1.00 0.02 0.02) = 0.044% HB2 LYS+ 20 - HA LYS+ 108 1.389% * 0.0428% (0.06 1.0 1.00 0.02 0.02) = 0.043% HG LEU 74 - HA LYS+ 108 1.389% * 0.0408% (0.06 1.0 1.00 0.02 0.12) = 0.041% HD3 LYS+ 113 - HA MET 126 1.389% * 0.0394% (0.06 1.0 1.00 0.02 0.02) = 0.039% HB2 LYS+ 120 - HA LYS+ 108 1.389% * 0.0393% (0.06 1.0 1.00 0.02 0.02) = 0.039% QG2 THR 39 - HA LYS+ 108 1.389% * 0.0358% (0.05 1.0 1.00 0.02 0.02) = 0.036% HD3 LYS+ 44 - HA LYS+ 108 1.389% * 0.0358% (0.05 1.0 1.00 0.02 0.02) = 0.036% HB3 LYS+ 20 - HA LYS+ 44 1.389% * 0.0236% (0.03 1.0 1.00 0.02 0.02) = 0.024% HB3 LYS+ 20 - HA LYS+ 108 1.389% * 0.0189% (0.03 1.0 1.00 0.02 0.02) = 0.019% HD3 LYS+ 113 - HA LYS+ 44 1.389% * 0.0184% (0.03 1.0 1.00 0.02 0.02) = 0.018% HD3 LYS+ 113 - HA LYS+ 108 1.389% * 0.0147% (0.02 1.0 1.00 0.02 0.02) = 0.015% Peak 1054 (0.89, 4.23, 56.68 ppm): 128 chemical-shift based assignments, quality = 0.0869, support = 0.563, residual support = 0.534: HG LEU 74 - HA GLU- 18 0.781% * 19.5463% (0.14 1.08 0.65) = 19.546% kept HG LEU 74 - HA LYS+ 44 0.781% * 10.1345% (0.09 0.89 0.58) = 10.134% kept HG LEU 74 - HA GLU- 75 0.781% * 9.3200% (0.04 1.77 3.69) = 9.320% kept QG1 VAL 40 - HA GLU- 18 0.781% * 8.5667% (0.22 0.32 0.02) = 8.567% kept QG1 VAL 40 - HA HIS+ 4 0.781% * 8.0123% (0.14 0.45 0.02) = 8.012% kept HG LEU 74 - HA GLU- 64 0.781% * 4.2570% (0.05 0.70 0.02) = 4.257% kept QG1 VAL 47 - HA GLU- 18 0.781% * 2.7820% (0.21 0.11 0.02) = 2.782% kept QG1 VAL 80 - HA GLU- 12 0.781% * 1.0517% (0.42 0.02 0.02) = 1.052% kept QG1 VAL 122 - HA GLU- 12 0.781% * 1.0150% (0.40 0.02 0.02) = 1.015% kept QG2 VAL 47 - HA GLU- 12 0.781% * 0.8785% (0.35 0.02 0.02) = 0.878% QG2 VAL 125 - HA GLU- 12 0.781% * 0.8785% (0.35 0.02 0.02) = 0.878% QG2 VAL 105 - HA GLU- 12 0.781% * 0.8422% (0.33 0.02 0.02) = 0.842% QG1 VAL 40 - HA GLU- 12 0.781% * 0.8422% (0.33 0.02 0.02) = 0.842% QG1 VAL 47 - HA GLU- 12 0.781% * 0.8038% (0.32 0.02 0.02) = 0.804% QD1 LEU 67 - HA GLU- 12 0.781% * 0.7225% (0.29 0.02 0.02) = 0.722% QD1 ILE 100 - HA GLU- 12 0.781% * 0.7022% (0.28 0.02 0.02) = 0.702% QG2 VAL 87 - HA GLU- 12 0.781% * 0.6804% (0.27 0.02 0.02) = 0.680% QG1 VAL 80 - HA GLU- 18 0.781% * 0.6789% (0.27 0.02 0.02) = 0.679% QG1 VAL 122 - HA GLU- 18 0.781% * 0.6551% (0.26 0.02 0.02) = 0.655% HG13 ILE 68 - HA GLU- 12 0.781% * 0.6379% (0.25 0.02 0.02) = 0.638% HG2 LYS+ 78 - HA GLU- 12 0.781% * 0.6379% (0.25 0.02 0.02) = 0.638% QG2 VAL 47 - HA GLU- 18 0.781% * 0.5670% (0.22 0.02 0.02) = 0.567% QG2 VAL 125 - HA GLU- 18 0.781% * 0.5670% (0.22 0.02 0.02) = 0.567% HG LEU 74 - HA GLU- 12 0.781% * 0.5593% (0.22 0.02 0.02) = 0.559% QG2 VAL 122 - HA GLU- 12 0.781% * 0.5533% (0.22 0.02 0.02) = 0.553% QG2 VAL 105 - HA GLU- 18 0.781% * 0.5436% (0.22 0.02 0.02) = 0.544% QD1 LEU 67 - HA GLU- 18 0.781% * 0.4663% (0.18 0.02 0.02) = 0.466% QD1 ILE 100 - HA GLU- 18 0.781% * 0.4532% (0.18 0.02 0.02) = 0.453% QG1 VAL 80 - HA HIS+ 4 0.781% * 0.4426% (0.18 0.02 0.02) = 0.443% QG2 VAL 87 - HA GLU- 18 0.781% * 0.4392% (0.17 0.02 0.02) = 0.439% QG1 VAL 80 - HA LYS+ 44 0.781% * 0.4283% (0.17 0.02 0.02) = 0.428% QG1 VAL 122 - HA HIS+ 4 0.781% * 0.4272% (0.17 0.02 0.02) = 0.427% QG1 VAL 122 - HA LYS+ 44 0.781% * 0.4134% (0.16 0.02 0.02) = 0.413% HG13 ILE 68 - HA GLU- 18 0.781% * 0.4117% (0.16 0.02 0.02) = 0.412% HG2 LYS+ 78 - HA GLU- 18 0.781% * 0.4117% (0.16 0.02 0.02) = 0.412% QG2 VAL 47 - HA HIS+ 4 0.781% * 0.3697% (0.15 0.02 0.02) = 0.370% QG2 VAL 125 - HA HIS+ 4 0.781% * 0.3697% (0.15 0.02 0.02) = 0.370% QG2 VAL 125 - HA LYS+ 44 0.781% * 0.3578% (0.14 0.02 0.02) = 0.358% QG2 VAL 47 - HA LYS+ 44 0.781% * 0.3578% (0.14 0.02 0.02) = 0.358% QG2 VAL 122 - HA GLU- 18 0.781% * 0.3572% (0.14 0.02 0.02) = 0.357% QG2 VAL 105 - HA HIS+ 4 0.781% * 0.3544% (0.14 0.02 0.02) = 0.354% QG2 VAL 105 - HA LYS+ 44 0.781% * 0.3430% (0.14 0.02 0.02) = 0.343% QG1 VAL 40 - HA LYS+ 44 0.781% * 0.3430% (0.14 0.02 0.02) = 0.343% QG1 VAL 80 - HA LYS+ 108 0.781% * 0.3419% (0.14 0.02 0.02) = 0.342% QG1 VAL 47 - HA HIS+ 4 0.781% * 0.3383% (0.13 0.02 0.02) = 0.338% QG1 VAL 122 - HA LYS+ 108 0.781% * 0.3299% (0.13 0.02 0.02) = 0.330% QG1 VAL 47 - HA LYS+ 44 0.781% * 0.3273% (0.13 0.02 0.02) = 0.327% QG1 VAL 80 - HA GLU- 109 0.781% * 0.3155% (0.12 0.02 0.02) = 0.316% QG1 VAL 122 - HA GLU- 109 0.781% * 0.3045% (0.12 0.02 0.02) = 0.304% QD1 LEU 67 - HA HIS+ 4 0.781% * 0.3041% (0.12 0.02 0.02) = 0.304% QD1 ILE 100 - HA HIS+ 4 0.781% * 0.2955% (0.12 0.02 0.02) = 0.296% QD1 LEU 67 - HA LYS+ 44 0.781% * 0.2942% (0.12 0.02 0.02) = 0.294% QG2 VAL 87 - HA HIS+ 4 0.781% * 0.2864% (0.11 0.02 0.02) = 0.286% QD1 ILE 100 - HA LYS+ 44 0.781% * 0.2860% (0.11 0.02 0.02) = 0.286% QG2 VAL 125 - HA LYS+ 108 0.781% * 0.2856% (0.11 0.02 0.02) = 0.286% QG2 VAL 47 - HA LYS+ 108 0.781% * 0.2856% (0.11 0.02 0.02) = 0.286% QG2 VAL 87 - HA LYS+ 44 0.781% * 0.2771% (0.11 0.02 0.02) = 0.277% QG2 VAL 105 - HA LYS+ 108 0.781% * 0.2737% (0.11 0.02 0.02) = 0.274% QG1 VAL 40 - HA LYS+ 108 0.781% * 0.2737% (0.11 0.02 0.02) = 0.274% HG2 LYS+ 78 - HA HIS+ 4 0.781% * 0.2685% (0.11 0.02 0.02) = 0.268% HG13 ILE 68 - HA HIS+ 4 0.781% * 0.2685% (0.11 0.02 0.02) = 0.268% QG2 VAL 125 - HA GLU- 109 0.781% * 0.2635% (0.10 0.02 0.02) = 0.264% QG2 VAL 47 - HA GLU- 109 0.781% * 0.2635% (0.10 0.02 0.02) = 0.264% QG2 ILE 100 - HA GLU- 12 0.781% * 0.2623% (0.10 0.02 0.02) = 0.262% QG1 VAL 47 - HA LYS+ 108 0.781% * 0.2613% (0.10 0.02 0.02) = 0.261% HG2 LYS+ 78 - HA LYS+ 44 0.781% * 0.2598% (0.10 0.02 0.02) = 0.260% HG13 ILE 68 - HA LYS+ 44 0.781% * 0.2598% (0.10 0.02 0.02) = 0.260% QG1 VAL 40 - HA GLU- 109 0.781% * 0.2526% (0.10 0.02 0.02) = 0.253% QG2 VAL 105 - HA GLU- 109 0.781% * 0.2526% (0.10 0.02 0.02) = 0.253% QG1 VAL 47 - HA GLU- 109 0.781% * 0.2411% (0.10 0.02 0.02) = 0.241% HG LEU 74 - HA HIS+ 4 0.781% * 0.2354% (0.09 0.02 0.02) = 0.235% QD1 LEU 67 - HA LYS+ 108 0.781% * 0.2348% (0.09 0.02 0.02) = 0.235% QD1 LEU 90 - HA GLU- 12 0.781% * 0.2342% (0.09 0.02 0.02) = 0.234% QG2 VAL 122 - HA HIS+ 4 0.781% * 0.2329% (0.09 0.02 0.02) = 0.233% QG1 VAL 80 - HA GLU- 64 0.781% * 0.2296% (0.09 0.02 0.02) = 0.230% QD1 ILE 100 - HA LYS+ 108 0.781% * 0.2282% (0.09 0.02 0.02) = 0.228% QG2 VAL 122 - HA LYS+ 44 0.781% * 0.2253% (0.09 0.02 0.02) = 0.225% QG1 VAL 122 - HA GLU- 64 0.781% * 0.2216% (0.09 0.02 0.02) = 0.222% QG2 VAL 87 - HA LYS+ 108 0.781% * 0.2212% (0.09 0.02 0.02) = 0.221% QD1 LEU 67 - HA GLU- 109 0.781% * 0.2167% (0.09 0.02 0.02) = 0.217% QD1 ILE 100 - HA GLU- 109 0.781% * 0.2107% (0.08 0.02 0.02) = 0.211% HG13 ILE 68 - HA LYS+ 108 0.781% * 0.2074% (0.08 0.02 0.02) = 0.207% HG2 LYS+ 78 - HA LYS+ 108 0.781% * 0.2074% (0.08 0.02 0.02) = 0.207% QG2 VAL 87 - HA GLU- 109 0.781% * 0.2041% (0.08 0.02 0.02) = 0.204% QG1 VAL 80 - HA GLU- 75 0.781% * 0.1979% (0.08 0.02 0.02) = 0.198% QG2 VAL 125 - HA GLU- 64 0.781% * 0.1918% (0.08 0.02 0.02) = 0.192% QG2 VAL 47 - HA GLU- 64 0.781% * 0.1918% (0.08 0.02 0.02) = 0.192% HG2 LYS+ 78 - HA GLU- 109 0.781% * 0.1914% (0.08 0.02 0.02) = 0.191% HG13 ILE 68 - HA GLU- 109 0.781% * 0.1914% (0.08 0.02 0.02) = 0.191% QG1 VAL 122 - HA GLU- 75 0.781% * 0.1910% (0.08 0.02 0.02) = 0.191% QG2 VAL 105 - HA GLU- 64 0.781% * 0.1839% (0.07 0.02 0.02) = 0.184% QG1 VAL 40 - HA GLU- 64 0.781% * 0.1839% (0.07 0.02 0.02) = 0.184% HG LEU 74 - HA LYS+ 108 0.781% * 0.1818% (0.07 0.02 0.12) = 0.182% QG2 VAL 122 - HA LYS+ 108 0.781% * 0.1799% (0.07 0.02 0.02) = 0.180% QG1 VAL 47 - HA GLU- 64 0.781% * 0.1755% (0.07 0.02 0.02) = 0.175% QG2 ILE 100 - HA GLU- 18 0.781% * 0.1693% (0.07 0.02 0.02) = 0.169% HG LEU 74 - HA GLU- 109 0.781% * 0.1678% (0.07 0.02 0.02) = 0.168% QG2 VAL 122 - HA GLU- 109 0.781% * 0.1660% (0.07 0.02 0.02) = 0.166% QG2 VAL 125 - HA GLU- 75 0.781% * 0.1653% (0.07 0.02 0.02) = 0.165% QG2 VAL 47 - HA GLU- 75 0.781% * 0.1653% (0.07 0.02 0.02) = 0.165% QG2 VAL 105 - HA GLU- 75 0.781% * 0.1585% (0.06 0.02 0.02) = 0.158% QG1 VAL 40 - HA GLU- 75 0.781% * 0.1585% (0.06 0.02 0.02) = 0.158% QD1 LEU 67 - HA GLU- 64 0.781% * 0.1577% (0.06 0.02 0.02) = 0.158% QD1 ILE 100 - HA GLU- 64 0.781% * 0.1533% (0.06 0.02 0.02) = 0.153% QG1 VAL 47 - HA GLU- 75 0.781% * 0.1513% (0.06 0.02 0.02) = 0.151% QD1 LEU 90 - HA GLU- 18 0.781% * 0.1511% (0.06 0.02 0.02) = 0.151% QG2 VAL 87 - HA GLU- 64 0.781% * 0.1485% (0.06 0.02 0.02) = 0.149% HG13 ILE 68 - HA GLU- 64 0.781% * 0.1393% (0.06 0.02 0.02) = 0.139% HG2 LYS+ 78 - HA GLU- 64 0.781% * 0.1393% (0.06 0.02 0.02) = 0.139% QD1 LEU 67 - HA GLU- 75 0.781% * 0.1360% (0.05 0.02 0.02) = 0.136% QD1 ILE 100 - HA GLU- 75 0.781% * 0.1321% (0.05 0.02 0.02) = 0.132% QG2 VAL 87 - HA GLU- 75 0.781% * 0.1280% (0.05 0.02 0.02) = 0.128% QG2 VAL 122 - HA GLU- 64 0.781% * 0.1208% (0.05 0.02 0.02) = 0.121% HG13 ILE 68 - HA GLU- 75 0.781% * 0.1201% (0.05 0.02 0.02) = 0.120% HG2 LYS+ 78 - HA GLU- 75 0.781% * 0.1201% (0.05 0.02 0.02) = 0.120% QG2 ILE 100 - HA HIS+ 4 0.781% * 0.1104% (0.04 0.02 0.02) = 0.110% QG2 ILE 100 - HA LYS+ 44 0.781% * 0.1068% (0.04 0.02 0.02) = 0.107% QG2 VAL 122 - HA GLU- 75 0.781% * 0.1041% (0.04 0.02 0.02) = 0.104% QD1 LEU 90 - HA HIS+ 4 0.781% * 0.0985% (0.04 0.02 0.02) = 0.099% QD1 LEU 90 - HA LYS+ 44 0.781% * 0.0954% (0.04 0.02 0.02) = 0.095% QG2 ILE 100 - HA LYS+ 108 0.781% * 0.0852% (0.03 0.02 0.02) = 0.085% QG2 ILE 100 - HA GLU- 109 0.781% * 0.0787% (0.03 0.02 0.02) = 0.079% QD1 LEU 90 - HA LYS+ 108 0.781% * 0.0761% (0.03 0.02 0.02) = 0.076% QD1 LEU 90 - HA GLU- 109 0.781% * 0.0702% (0.03 0.02 0.02) = 0.070% QG2 ILE 100 - HA GLU- 64 0.781% * 0.0573% (0.02 0.02 0.02) = 0.057% QD1 LEU 90 - HA GLU- 64 0.781% * 0.0511% (0.02 0.02 0.02) = 0.051% QG2 ILE 100 - HA GLU- 75 0.781% * 0.0494% (0.02 0.02 0.02) = 0.049% QD1 LEU 90 - HA GLU- 75 0.781% * 0.0441% (0.02 0.02 0.15) = 0.044% Not enough quality. Peak unassigned. Peak 1056 (8.09, 3.94, 56.35 ppm): 9 chemical-shift based assignments, quality = 0.0972, support = 2.52, residual support = 5.96: HE22 GLN 16 - HA LYS+ 44 11.111% * 87.7217% (0.09 2.85 6.79) = 87.722% kept HN GLY 2 - HA LYS+ 44 11.111% * 6.3317% (0.11 0.17 0.02) = 6.332% kept HN VAL 122 - HA LYS+ 44 11.111% * 1.4202% (0.22 0.02 0.02) = 1.420% kept HN LYS+ 110 - HA LYS+ 44 11.111% * 1.2319% (0.19 0.02 0.02) = 1.232% kept HN CYS 121 - HA LYS+ 44 11.111% * 1.1758% (0.18 0.02 0.02) = 1.176% kept HN HIS+ 5 - HA LYS+ 44 11.111% * 0.7489% (0.11 0.02 0.02) = 0.749% HN HIS+ 3 - HA LYS+ 44 11.111% * 0.7489% (0.11 0.02 0.02) = 0.749% HN SER 88 - HA LYS+ 44 11.111% * 0.3836% (0.06 0.02 0.02) = 0.384% HN GLY 26 - HA LYS+ 44 11.111% * 0.2374% (0.04 0.02 0.02) = 0.237% Peak 1087 (3.94, 3.94, 56.31 ppm): 1 diagonal assignment: HA LYS+ 44 - HA LYS+ 44 (0.16) kept Peak 1088 (3.71, 4.36, 56.50 ppm): 12 chemical-shift based assignments, quality = 0.398, support = 2.65, residual support = 21.7: T HD3 PRO 52 - HA LYS+ 60 8.333% * 59.2498% (0.54 1.0 10.00 1.89 6.52) = 59.250% kept O T HD3 PRO 52 - HA TRP 51 8.333% * 26.8110% (0.23 10.0 10.00 4.71 45.43) = 26.811% kept O T HD2 PRO 52 - HA TRP 51 8.333% * 12.4190% (0.11 10.0 10.00 2.17 45.43) = 12.419% kept T HB2 HIS+ 4 - HA LYS+ 60 8.333% * 0.7572% (0.66 1.0 10.00 0.02 0.02) = 0.757% T HB2 HIS+ 4 - HA TRP 51 8.333% * 0.3243% (0.28 1.0 10.00 0.02 0.02) = 0.324% T HD2 PRO 52 - HA LYS+ 60 8.333% * 0.2899% (0.25 1.0 10.00 0.02 6.52) = 0.290% HA ILE 48 - HA LYS+ 60 8.333% * 0.0765% (0.67 1.0 1.00 0.02 0.02) = 0.077% HA ILE 48 - HA TRP 51 8.333% * 0.0328% (0.29 1.0 1.00 0.02 0.02) = 0.033% HA LYS+ 81 - HA LYS+ 60 8.333% * 0.0172% (0.15 1.0 1.00 0.02 0.02) = 0.017% HA SER 27 - HA LYS+ 60 8.333% * 0.0105% (0.09 1.0 1.00 0.02 0.02) = 0.010% HA LYS+ 81 - HA TRP 51 8.333% * 0.0074% (0.06 1.0 1.00 0.02 0.02) = 0.007% HA SER 27 - HA TRP 51 8.333% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 1090 (3.28, 4.35, 56.42 ppm): 10 chemical-shift based assignments, quality = 0.405, support = 2.43, residual support = 14.1: T HD3 PRO 52 - HA LYS+ 60 10.000% * 80.2116% (0.48 1.0 10.00 1.89 6.52) = 80.212% kept O T HD3 PRO 52 - HA TRP 51 10.000% * 19.4572% (0.11 10.0 10.00 4.71 45.43) = 19.457% kept HD3 ARG+ 53 - HA LYS+ 60 10.000% * 0.0853% (0.48 1.0 1.00 0.02 0.02) = 0.085% HE3 LYS+ 63 - HA LYS+ 60 10.000% * 0.0847% (0.48 1.0 1.00 0.02 0.02) = 0.085% HA LEU 23 - HA LYS+ 60 10.000% * 0.0825% (0.47 1.0 1.00 0.02 0.02) = 0.082% HD3 ARG+ 53 - HA TRP 51 10.000% * 0.0196% (0.11 1.0 1.00 0.02 0.02) = 0.020% HE3 LYS+ 63 - HA TRP 51 10.000% * 0.0195% (0.11 1.0 1.00 0.02 0.02) = 0.019% HA LEU 23 - HA TRP 51 10.000% * 0.0189% (0.11 1.0 1.00 0.02 20.74) = 0.019% HE3 LYS+ 66 - HA LYS+ 60 10.000% * 0.0169% (0.10 1.0 1.00 0.02 0.98) = 0.017% HE3 LYS+ 66 - HA TRP 51 10.000% * 0.0039% (0.02 1.0 1.00 0.02 0.02) = 0.004% Peak 1091 (2.88, 4.24, 56.44 ppm): 9 chemical-shift based assignments, quality = 0.554, support = 2.78, residual support = 12.8: T HD3 PRO 52 - HA GLU- 18 11.111% * 57.6942% (0.47 10.00 4.22 18.64) = 57.694% kept T HD3 PRO 52 - HA HIS+ 4 11.111% * 35.5464% (0.77 10.00 0.75 5.56) = 35.546% kept T HD3 PRO 52 - HA LYS+ 44 11.111% * 5.4453% (0.06 10.00 1.40 1.28) = 5.445% kept HA1 GLY 58 - HA HIS+ 4 11.111% * 1.1491% (0.60 1.00 0.31 0.02) = 1.149% kept HB2 HIS+ 98 - HA HIS+ 4 11.111% * 0.0574% (0.47 1.00 0.02 0.02) = 0.057% HA1 GLY 58 - HA GLU- 18 11.111% * 0.0451% (0.37 1.00 0.02 0.02) = 0.045% HB2 HIS+ 98 - HA GLU- 18 11.111% * 0.0349% (0.28 1.00 0.02 0.02) = 0.035% HA1 GLY 58 - HA LYS+ 44 11.111% * 0.0229% (0.05 1.00 0.08 0.02) = 0.023% HB2 HIS+ 98 - HA LYS+ 44 11.111% * 0.0047% (0.04 1.00 0.02 0.02) = 0.005% Peak 1092 (2.48, 4.25, 56.44 ppm): 10 chemical-shift based assignments, quality = 0.598, support = 2.67, residual support = 11.5: HD3 PRO 52 - HA GLU- 18 10.000% * 57.1460% (0.46 4.22 18.64) = 57.146% kept HB VAL 40 - HA HIS+ 4 10.000% * 19.0222% (0.94 0.68 0.02) = 19.022% kept HD3 PRO 52 - HA HIS+ 4 10.000% * 14.5733% (0.66 0.75 5.56) = 14.573% kept HA1 GLY 58 - HA HIS+ 4 10.000% * 7.4189% (0.81 0.31 0.02) = 7.419% kept HB VAL 40 - HA GLU- 18 10.000% * 0.3878% (0.66 0.02 0.02) = 0.388% HG3 PRO 35 - HA HIS+ 4 10.000% * 0.3857% (0.65 0.02 0.02) = 0.386% HA1 GLY 58 - HA GLU- 18 10.000% * 0.3336% (0.57 0.02 0.02) = 0.334% HB3 LYS+ 81 - HA HIS+ 4 10.000% * 0.2733% (0.46 0.02 0.02) = 0.273% HG3 PRO 35 - HA GLU- 18 10.000% * 0.2687% (0.46 0.02 0.02) = 0.269% HB3 LYS+ 81 - HA GLU- 18 10.000% * 0.1904% (0.32 0.02 0.02) = 0.190% Peak 1093 (1.79, 4.29, 56.51 ppm): 36 chemical-shift based assignments, quality = 0.104, support = 2.53, residual support = 10.9: HD3 PRO 52 - HA GLU- 18 2.778% * 56.6178% (0.08 4.22 18.64) = 56.618% kept HB3 ARG+ 53 - HA HIS+ 4 2.778% * 9.3662% (0.07 0.91 1.15) = 9.366% kept HB3 ARG+ 53 - HA GLU- 18 2.778% * 5.7038% (0.15 0.25 0.02) = 5.704% kept HG2 LYS+ 108 - HA GLU- 18 2.778% * 4.5727% (0.13 0.22 0.02) = 4.573% kept HD3 PRO 52 - HA HIS+ 4 2.778% * 4.4900% (0.04 0.75 5.56) = 4.490% kept HB3 HIS+ 7 - HA GLU- 18 2.778% * 1.1264% (0.36 0.02 0.02) = 1.126% kept HB2 LYS+ 117 - HA GLU- 18 2.778% * 1.1239% (0.35 0.02 0.02) = 1.124% kept HB3 LYS+ 113 - HA GLU- 18 2.778% * 1.1239% (0.35 0.02 0.02) = 1.124% kept HB3 LYS+ 108 - HA GLU- 18 2.778% * 1.1164% (0.35 0.02 0.02) = 1.116% kept HD2 LYS+ 110 - HA GLU- 18 2.778% * 1.1041% (0.35 0.02 0.02) = 1.104% kept HB3 LYS+ 117 - HA GLU- 18 2.778% * 1.1041% (0.35 0.02 0.02) = 1.104% kept HB3 LYS+ 63 - HA GLU- 18 2.778% * 1.0870% (0.34 0.02 0.02) = 1.087% kept HB3 LYS+ 111 - HA GLU- 18 2.778% * 1.0398% (0.33 0.02 0.02) = 1.040% kept HB3 LYS+ 44 - HA GLU- 18 2.778% * 1.0398% (0.33 0.02 0.02) = 1.040% kept HG2 PRO 31 - HA GLU- 18 2.778% * 0.9770% (0.31 0.02 0.02) = 0.977% HB3 PRO 116 - HA GLU- 18 2.778% * 0.9408% (0.30 0.02 0.02) = 0.941% HB2 GLU- 109 - HA GLU- 18 2.778% * 0.5483% (0.17 0.02 0.02) = 0.548% HB3 HIS+ 7 - HA HIS+ 4 2.778% * 0.5027% (0.16 0.02 0.02) = 0.503% HB2 LYS+ 117 - HA HIS+ 4 2.778% * 0.5016% (0.16 0.02 0.02) = 0.502% HB3 LYS+ 113 - HA HIS+ 4 2.778% * 0.5016% (0.16 0.02 0.02) = 0.502% HB3 LYS+ 108 - HA HIS+ 4 2.778% * 0.4983% (0.16 0.02 0.02) = 0.498% HD2 LYS+ 110 - HA HIS+ 4 2.778% * 0.4928% (0.16 0.02 0.02) = 0.493% HB3 LYS+ 117 - HA HIS+ 4 2.778% * 0.4928% (0.16 0.02 0.02) = 0.493% HB3 LYS+ 63 - HA HIS+ 4 2.778% * 0.4852% (0.15 0.02 0.02) = 0.485% HB3 LYS+ 44 - HA HIS+ 4 2.778% * 0.4641% (0.15 0.02 0.02) = 0.464% HB3 LYS+ 111 - HA HIS+ 4 2.778% * 0.4641% (0.15 0.02 0.02) = 0.464% HG2 PRO 31 - HA HIS+ 4 2.778% * 0.4361% (0.14 0.02 0.02) = 0.436% HD3 LYS+ 72 - HA GLU- 18 2.778% * 0.4227% (0.13 0.02 0.02) = 0.423% HB3 PRO 116 - HA HIS+ 4 2.778% * 0.4199% (0.13 0.02 0.83) = 0.420% HD3 LYS+ 117 - HA GLU- 18 2.778% * 0.2508% (0.08 0.02 0.02) = 0.251% HB2 GLU- 109 - HA HIS+ 4 2.778% * 0.2447% (0.08 0.02 0.02) = 0.245% HG2 LYS+ 108 - HA HIS+ 4 2.778% * 0.1887% (0.06 0.02 0.02) = 0.189% HD3 LYS+ 72 - HA HIS+ 4 2.778% * 0.1887% (0.06 0.02 0.02) = 0.189% HB VAL 73 - HA GLU- 18 2.778% * 0.1738% (0.05 0.02 0.02) = 0.174% HD3 LYS+ 117 - HA HIS+ 4 2.778% * 0.1119% (0.04 0.02 0.02) = 0.112% HB VAL 73 - HA HIS+ 4 2.778% * 0.0776% (0.02 0.02 0.02) = 0.078% Peak 1094 (1.18, 3.94, 56.30 ppm): 6 chemical-shift based assignments, quality = 0.122, support = 0.402, residual support = 0.271: T HB ILE 68 - HA LYS+ 44 16.667% * 40.1014% (0.11 10.00 0.12 0.02) = 40.101% kept HG LEU 74 - HA LYS+ 44 16.667% * 35.8917% (0.14 1.00 0.89 0.58) = 35.892% kept HB2 LEU 74 - HA LYS+ 44 16.667% * 9.2116% (0.13 1.00 0.23 0.58) = 9.212% kept T QG2 THR 106 - HA LYS+ 44 16.667% * 7.2155% (0.12 10.00 0.02 0.02) = 7.215% kept HG3 PRO 59 - HA LYS+ 44 16.667% * 4.5113% (0.07 1.00 0.21 0.02) = 4.511% kept HB3 LYS+ 66 - HA LYS+ 44 16.667% * 3.0685% (0.13 1.00 0.08 0.02) = 3.069% kept Not enough quality. Peak unassigned. Peak 1095 (0.87, 4.34, 56.53 ppm): 15 chemical-shift based assignments, quality = 0.157, support = 0.141, residual support = 0.0694: HG LEU 74 - HA LYS+ 60 6.667% * 35.1414% (0.12 0.29 0.15) = 35.141% kept QG2 VAL 47 - HA LYS+ 60 6.667% * 16.1148% (0.21 0.08 0.02) = 16.115% kept QG2 VAL 105 - HA LYS+ 60 6.667% * 8.8737% (0.04 0.22 0.02) = 8.874% kept QG2 VAL 122 - HA LYS+ 60 6.667% * 5.1021% (0.25 0.02 0.02) = 5.102% kept QG2 ILE 100 - HA LYS+ 60 6.667% * 4.7519% (0.24 0.02 0.02) = 4.752% kept QD1 LEU 90 - HA LYS+ 60 6.667% * 4.6166% (0.23 0.02 0.02) = 4.617% kept QD1 ILE 100 - HA LYS+ 60 6.667% * 4.6052% (0.23 0.02 0.02) = 4.605% kept QG1 VAL 40 - HA LYS+ 60 6.667% * 4.2997% (0.21 0.02 0.02) = 4.300% kept QG2 VAL 125 - HA LYS+ 60 6.667% * 4.1219% (0.21 0.02 0.02) = 4.122% kept QG1 VAL 122 - HA LYS+ 60 6.667% * 3.1222% (0.16 0.02 0.02) = 3.122% kept HB ILE 101 - HA LYS+ 60 6.667% * 2.7083% (0.13 0.02 0.14) = 2.708% kept QG1 VAL 80 - HA LYS+ 60 6.667% * 2.3079% (0.11 0.02 0.02) = 2.308% kept HG3 LYS+ 117 - HA LYS+ 60 6.667% * 1.9320% (0.10 0.02 0.02) = 1.932% kept HG2 LYS+ 117 - HA LYS+ 60 6.667% * 1.2836% (0.06 0.02 0.02) = 1.284% kept QG2 VAL 13 - HA LYS+ 60 6.667% * 1.0187% (0.05 0.02 0.02) = 1.019% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 1096 (0.73, 4.25, 56.49 ppm): 20 chemical-shift based assignments, quality = 0.593, support = 0.382, residual support = 0.14: QD1 LEU 9 - HA GLU- 18 5.000% * 37.1810% (0.73 0.37 0.02) = 37.181% kept HG LEU 74 - HA GLU- 18 5.000% * 19.2040% (0.13 1.08 0.65) = 19.204% kept QG2 VAL 40 - HA HIS+ 4 5.000% * 18.3398% (0.74 0.18 0.02) = 18.340% kept QD1 ILE 68 - HA HIS+ 4 5.000% * 2.3218% (0.84 0.02 0.02) = 2.322% kept QD2 LEU 9 - HA HIS+ 4 5.000% * 2.3218% (0.84 0.02 0.02) = 2.322% kept QD1 LEU 9 - HA HIS+ 4 5.000% * 2.2961% (0.83 0.02 0.02) = 2.296% kept HG2 LYS+ 120 - HA HIS+ 4 5.000% * 2.1624% (0.79 0.02 0.02) = 2.162% kept HG3 LYS+ 66 - HA HIS+ 4 5.000% * 2.1008% (0.76 0.02 0.02) = 2.101% kept QD1 ILE 68 - HA GLU- 18 5.000% * 2.0435% (0.74 0.02 0.02) = 2.044% kept QD2 LEU 9 - HA GLU- 18 5.000% * 2.0435% (0.74 0.02 0.02) = 2.044% kept HG2 LYS+ 120 - HA GLU- 18 5.000% * 1.9032% (0.69 0.02 0.02) = 1.903% kept HG3 LYS+ 66 - HA GLU- 18 5.000% * 1.8490% (0.67 0.02 0.02) = 1.849% kept QG2 VAL 40 - HA GLU- 18 5.000% * 1.7884% (0.65 0.02 0.02) = 1.788% kept QG2 ILE 48 - HA HIS+ 4 5.000% * 0.9630% (0.35 0.02 0.02) = 0.963% QG2 ILE 48 - HA GLU- 18 5.000% * 0.8476% (0.31 0.02 0.02) = 0.848% QG2 ILE 101 - HA HIS+ 4 5.000% * 0.7230% (0.26 0.02 0.02) = 0.723% QG2 ILE 101 - HA GLU- 18 5.000% * 0.6364% (0.23 0.02 0.02) = 0.636% HG3 LYS+ 44 - HA HIS+ 4 5.000% * 0.4636% (0.17 0.02 0.02) = 0.464% HG3 LYS+ 44 - HA GLU- 18 5.000% * 0.4080% (0.15 0.02 0.02) = 0.408% HG LEU 74 - HA HIS+ 4 5.000% * 0.4030% (0.15 0.02 0.02) = 0.403% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 1097 (0.73, 3.93, 56.31 ppm): 10 chemical-shift based assignments, quality = 0.0268, support = 0.928, residual support = 2.85: O HG3 LYS+ 44 - HA LYS+ 44 10.000% * 86.1765% (0.03 10.0 1.00 3.26) = 86.176% kept HG LEU 74 - HA LYS+ 44 10.000% * 7.4657% (0.03 1.0 0.89 0.58) = 7.466% kept QD1 ILE 68 - HA LYS+ 44 10.000% * 0.9820% (0.16 1.0 0.02 0.02) = 0.982% QD2 LEU 9 - HA LYS+ 44 10.000% * 0.9820% (0.16 1.0 0.02 0.02) = 0.982% QD1 LEU 9 - HA LYS+ 44 10.000% * 0.9498% (0.16 1.0 0.02 0.02) = 0.950% HG2 LYS+ 120 - HA LYS+ 44 10.000% * 0.9310% (0.16 1.0 0.02 0.02) = 0.931% QG2 VAL 40 - HA LYS+ 44 10.000% * 0.8826% (0.15 1.0 0.02 0.02) = 0.883% HG3 LYS+ 66 - HA LYS+ 44 10.000% * 0.8537% (0.14 1.0 0.02 0.02) = 0.854% QG2 ILE 48 - HA LYS+ 44 10.000% * 0.4412% (0.07 1.0 0.02 0.02) = 0.441% QG2 ILE 101 - HA LYS+ 44 10.000% * 0.3357% (0.06 1.0 0.02 0.02) = 0.336% Not enough quality. Peak unassigned. Peak 1101 (1.85, 4.36, 56.28 ppm): 9 chemical-shift based assignments, quality = 0.41, support = 1.15, residual support = 3.66: T HB2 LYS+ 66 - HA LYS+ 60 11.111% * 46.3684% (0.53 10.00 0.92 0.98) = 46.368% kept T HD3 PRO 52 - HA LYS+ 60 11.111% * 26.7798% (0.15 10.00 1.89 6.52) = 26.780% kept T HB2 PRO 104 - HA LYS+ 60 11.111% * 13.2237% (0.52 10.00 0.27 0.02) = 13.224% kept HB3 PRO 59 - HA LYS+ 60 11.111% * 6.6368% (0.47 1.00 1.49 12.24) = 6.637% kept HB2 PRO 59 - HA LYS+ 60 11.111% * 5.2833% (0.36 1.00 1.53 12.24) = 5.283% kept T HB3 LYS+ 72 - HA LYS+ 60 11.111% * 1.0109% (0.53 10.00 0.02 0.02) = 1.011% kept HG3 PRO 112 - HA LYS+ 60 11.111% * 0.3434% (0.47 1.00 0.08 0.02) = 0.343% T HB VAL 73 - HA LYS+ 60 11.111% * 0.3298% (0.17 10.00 0.02 0.02) = 0.330% HD3 LYS+ 117 - HA LYS+ 60 11.111% * 0.0238% (0.13 1.00 0.02 0.02) = 0.024% Peak 1106 (8.97, 0.69, 14.34 ppm): 10 chemical-shift based assignments, quality = 0.437, support = 3.25, residual support = 9.06: HN MET 97 - QD1 ILE 19 10.000% * 65.1813% (0.48 4.25 13.06) = 65.181% kept HN LEU 17 - QD1 ILE 19 10.000% * 20.0973% (0.55 1.13 0.63) = 20.097% kept HN THR 96 - QD1 ILE 19 10.000% * 8.8370% (0.11 2.43 4.60) = 8.837% kept HN ARG+ 22 - QD1 ILE 19 10.000% * 2.5982% (0.14 0.57 0.11) = 2.598% kept HN PHE 21 - QD1 ILE 19 10.000% * 2.5809% (0.08 1.04 0.40) = 2.581% kept HN LEU 17 - HG2 LYS+ 120 10.000% * 0.5302% (0.18 0.09 0.02) = 0.530% HN MET 97 - HG2 LYS+ 120 10.000% * 0.1031% (0.16 0.02 0.02) = 0.103% HN ARG+ 22 - HG2 LYS+ 120 10.000% * 0.0308% (0.05 0.02 0.02) = 0.031% HN THR 96 - HG2 LYS+ 120 10.000% * 0.0244% (0.04 0.02 0.02) = 0.024% HN PHE 21 - HG2 LYS+ 120 10.000% * 0.0167% (0.03 0.02 0.02) = 0.017% Peak 1107 (8.86, 0.73, 14.31 ppm): 4 chemical-shift based assignments, quality = 0.874, support = 3.56, residual support = 19.4: HN ILE 68 - QD1 ILE 68 25.000% * 66.1890% (0.86 4.53 26.86) = 66.189% kept HN ILE 68 - HG2 LYS+ 120 25.000% * 29.9556% (0.97 1.82 5.54) = 29.956% kept HN ASP- 36 - HG2 LYS+ 120 25.000% * 3.7231% (0.44 0.50 0.02) = 3.723% kept HN ASP- 36 - QD1 ILE 68 25.000% * 0.1322% (0.39 0.02 0.02) = 0.132% Peak 1108 (7.34, 0.69, 14.34 ppm): 16 chemical-shift based assignments, quality = 0.47, support = 2.82, residual support = 14.9: QE PHE 34 - QD1 ILE 19 6.250% * 34.2615% (0.54 3.76 19.55) = 34.261% kept QD PHE 34 - QD1 ILE 19 6.250% * 21.3734% (0.32 4.00 19.55) = 21.373% kept HZ PHE 34 - QD1 ILE 19 6.250% * 19.6067% (0.54 2.15 19.55) = 19.607% kept HE21 GLN 16 - QD1 ILE 19 6.250% * 13.3214% (0.54 1.47 1.44) = 13.321% kept HZ2 TRP 51 - QD1 ILE 19 6.250% * 6.8392% (0.54 0.75 0.02) = 6.839% kept HZ2 TRP 51 - HG2 LYS+ 120 6.250% * 2.0542% (0.18 0.66 0.02) = 2.054% kept QD PHE 34 - HG2 LYS+ 120 6.250% * 0.9611% (0.11 0.53 0.02) = 0.961% QE PHE 34 - HG2 LYS+ 120 6.250% * 0.7722% (0.18 0.25 0.02) = 0.772% HZ PHE 34 - HG2 LYS+ 120 6.250% * 0.4763% (0.18 0.15 0.02) = 0.476% HN VAL 47 - QD1 ILE 19 6.250% * 0.0920% (0.27 0.02 0.02) = 0.092% HN ARG+ 84 - QD1 ILE 19 6.250% * 0.0777% (0.23 0.02 0.02) = 0.078% HE21 GLN 16 - HG2 LYS+ 120 6.250% * 0.0620% (0.18 0.02 0.15) = 0.062% HE22 GLN 102 - QD1 ILE 19 6.250% * 0.0331% (0.10 0.02 0.02) = 0.033% HN VAL 47 - HG2 LYS+ 120 6.250% * 0.0314% (0.09 0.02 0.02) = 0.031% HN ARG+ 84 - HG2 LYS+ 120 6.250% * 0.0265% (0.08 0.02 0.02) = 0.027% HE22 GLN 102 - HG2 LYS+ 120 6.250% * 0.0113% (0.03 0.02 0.02) = 0.011% Peak 1110 (4.99, 0.73, 14.26 ppm): 4 chemical-shift based assignments, quality = 0.713, support = 2.97, residual support = 19.6: HA ILE 68 - QD1 ILE 68 25.000% * 67.6403% (0.74 3.78 26.86) = 67.640% kept HA ILE 68 - HG2 LYS+ 120 25.000% * 26.3434% (0.75 1.45 5.54) = 26.343% kept HA PHE 34 - HG2 LYS+ 120 25.000% * 5.2476% (0.33 0.65 0.02) = 5.248% kept HA PHE 34 - QD1 ILE 68 25.000% * 0.7688% (0.33 0.10 0.02) = 0.769% Peak 1111 (4.88, 0.69, 14.32 ppm): 9 chemical-shift based assignments, quality = 0.538, support = 3.09, residual support = 17.9: HA ILE 19 - QD1 ILE 19 11.111% * 70.9532% (0.59 4.03 24.97) = 70.953% kept HA SER 69 - QD1 ILE 19 11.111% * 11.3627% (0.61 0.63 0.14) = 11.363% kept HA THR 95 - QD1 ILE 19 11.111% * 11.3131% (0.37 1.02 0.31) = 11.313% kept HA SER 69 - QD1 ILE 68 11.111% * 3.9964% (0.12 1.08 3.13) = 3.996% kept HA SER 69 - HG2 LYS+ 120 11.111% * 1.6357% (0.21 0.26 0.02) = 1.636% kept HA ILE 19 - HG2 LYS+ 120 11.111% * 0.5449% (0.21 0.09 0.02) = 0.545% HA THR 95 - HG2 LYS+ 120 11.111% * 0.0770% (0.13 0.02 0.02) = 0.077% HA ILE 19 - QD1 ILE 68 11.111% * 0.0718% (0.12 0.02 0.90) = 0.072% HA THR 95 - QD1 ILE 68 11.111% * 0.0451% (0.08 0.02 0.02) = 0.045% Peak 1112 (4.18, 0.73, 14.30 ppm): 12 chemical-shift based assignments, quality = 0.432, support = 2.12, residual support = 30.7: T HD3 PRO 52 - QD1 ILE 68 8.333% * 52.5973% (0.42 10.00 2.65 49.85) = 52.597% kept T HD3 PRO 52 - HG2 LYS+ 120 8.333% * 45.8680% (0.46 10.00 1.58 9.87) = 45.868% kept T HA LYS+ 44 - HG2 LYS+ 120 8.333% * 0.4025% (0.32 10.00 0.02 0.02) = 0.403% T HA LYS+ 44 - QD1 ILE 68 8.333% * 0.3643% (0.29 10.00 0.02 0.02) = 0.364% T HA VAL 73 - HG2 LYS+ 120 8.333% * 0.2058% (0.16 10.00 0.02 0.02) = 0.206% T HA VAL 73 - QD1 ILE 68 8.333% * 0.1863% (0.15 10.00 0.02 0.64) = 0.186% HA MET 126 - HG2 LYS+ 120 8.333% * 0.0984% (0.78 1.00 0.02 0.02) = 0.098% HA MET 126 - QD1 ILE 68 8.333% * 0.0891% (0.71 1.00 0.02 0.02) = 0.089% HA GLU- 64 - HG2 LYS+ 120 8.333% * 0.0647% (0.51 1.00 0.02 0.02) = 0.065% HA GLU- 64 - QD1 ILE 68 8.333% * 0.0585% (0.47 1.00 0.02 0.02) = 0.059% HA ASP- 82 - HG2 LYS+ 120 8.333% * 0.0342% (0.27 1.00 0.02 0.02) = 0.034% HA ASP- 82 - QD1 ILE 68 8.333% * 0.0309% (0.25 1.00 0.02 0.02) = 0.031% Peak 1113 (2.88, 0.73, 14.31 ppm): 6 chemical-shift based assignments, quality = 0.83, support = 2.09, residual support = 30.4: T HD3 PRO 52 - QD1 ILE 68 16.667% * 51.9938% (0.81 10.00 2.65 49.85) = 51.994% kept T HD3 PRO 52 - HG2 LYS+ 120 16.667% * 45.0074% (0.89 10.00 1.58 9.87) = 45.007% kept T HB2 HIS+ 98 - HG2 LYS+ 120 16.667% * 1.0698% (0.43 10.00 0.08 0.02) = 1.070% kept T HB2 HIS+ 98 - QD1 ILE 68 16.667% * 1.0682% (0.39 10.00 0.09 1.52) = 1.068% kept T HA1 GLY 58 - HG2 LYS+ 120 16.667% * 0.4503% (0.70 10.00 0.02 0.02) = 0.450% T HA1 GLY 58 - QD1 ILE 68 16.667% * 0.4106% (0.64 10.00 0.02 0.02) = 0.411% Peak 1114 (1.67, 0.69, 14.35 ppm): 24 chemical-shift based assignments, quality = 0.427, support = 1.62, residual support = 9.6: T HG2 LYS+ 66 - QD1 ILE 19 4.167% * 48.9089% (0.54 10.00 1.28 1.60) = 48.909% kept T HD3 LYS+ 55 - QD1 ILE 19 4.167% * 20.1001% (0.42 10.00 0.67 1.14) = 20.100% kept T HD3 PRO 52 - QD1 ILE 19 4.167% * 14.2796% (0.10 10.00 4.64 55.16) = 14.280% kept HB2 GLU- 18 - QD1 ILE 19 4.167% * 4.4329% (0.55 1.00 1.15 0.90) = 4.433% kept HB3 GLU- 18 - QD1 ILE 19 4.167% * 4.3839% (0.54 1.00 1.15 0.90) = 4.384% kept T HD3 PRO 52 - HG2 LYS+ 120 4.167% * 3.2067% (0.03 10.00 1.58 9.87) = 3.207% kept HB3 MET 97 - QD1 ILE 19 4.167% * 2.2207% (0.21 1.00 1.52 13.06) = 2.221% kept HD3 LYS+ 66 - QD1 ILE 19 4.167% * 1.4813% (0.50 1.00 0.42 1.60) = 1.481% kept T HB2 HIS+ 8 - QD1 ILE 19 4.167% * 0.4736% (0.34 10.00 0.02 0.02) = 0.474% T HB2 HIS+ 8 - HG2 LYS+ 120 4.167% * 0.1347% (0.10 10.00 0.02 0.02) = 0.135% HB3 MET 126 - QD1 ILE 19 4.167% * 0.0765% (0.54 1.00 0.02 0.02) = 0.077% HB VAL 99 - QD1 ILE 19 4.167% * 0.0597% (0.42 1.00 0.02 0.02) = 0.060% HG3 ARG+ 84 - QD1 ILE 19 4.167% * 0.0474% (0.34 1.00 0.02 0.02) = 0.047% HB3 ARG+ 22 - QD1 ILE 19 4.167% * 0.0241% (0.17 1.00 0.02 0.11) = 0.024% HB2 GLU- 18 - HG2 LYS+ 120 4.167% * 0.0220% (0.16 1.00 0.02 0.02) = 0.022% HB3 GLU- 18 - HG2 LYS+ 120 4.167% * 0.0218% (0.15 1.00 0.02 0.02) = 0.022% HB3 MET 126 - HG2 LYS+ 120 4.167% * 0.0218% (0.15 1.00 0.02 0.02) = 0.022% HG2 LYS+ 66 - HG2 LYS+ 120 4.167% * 0.0218% (0.15 1.00 0.02 0.02) = 0.022% HD3 LYS+ 66 - HG2 LYS+ 120 4.167% * 0.0199% (0.14 1.00 0.02 0.02) = 0.020% HB VAL 99 - HG2 LYS+ 120 4.167% * 0.0170% (0.12 1.00 0.02 0.02) = 0.017% HD3 LYS+ 55 - HG2 LYS+ 120 4.167% * 0.0170% (0.12 1.00 0.02 0.02) = 0.017% HG3 ARG+ 84 - HG2 LYS+ 120 4.167% * 0.0135% (0.10 1.00 0.02 0.02) = 0.013% HB3 MET 97 - HG2 LYS+ 120 4.167% * 0.0083% (0.06 1.00 0.02 0.02) = 0.008% HB3 ARG+ 22 - HG2 LYS+ 120 4.167% * 0.0069% (0.05 1.00 0.02 0.02) = 0.007% Peak 1118 (0.91, 0.73, 14.31 ppm): 34 chemical-shift based assignments, quality = 0.787, support = 2.87, residual support = 15.3: O HD3 LYS+ 120 - HG2 LYS+ 120 2.941% * 47.8751% (0.89 10.0 2.10 7.97) = 47.875% kept O HG13 ILE 68 - QD1 ILE 68 2.941% * 39.3539% (0.73 10.0 4.26 26.86) = 39.354% kept QD1 LEU 67 - QD1 ILE 68 2.941% * 3.4821% (0.67 1.0 1.93 17.92) = 3.482% kept HG13 ILE 68 - HG2 LYS+ 120 2.941% * 3.0392% (0.81 1.0 1.40 5.54) = 3.039% kept HG LEU 74 - QD1 ILE 68 2.941% * 2.9594% (0.53 1.0 2.09 4.53) = 2.959% kept HG LEU 74 - HG2 LYS+ 120 2.941% * 1.4880% (0.58 1.0 0.96 0.22) = 1.488% kept QG2 VAL 99 - HG2 LYS+ 120 2.941% * 0.5751% (0.87 1.0 0.25 0.02) = 0.575% QG2 VAL 99 - QD1 ILE 68 2.941% * 0.5721% (0.79 1.0 0.27 0.32) = 0.572% QG2 VAL 73 - HG2 LYS+ 120 2.941% * 0.0479% (0.89 1.0 0.02 0.02) = 0.048% HD3 LYS+ 120 - QD1 ILE 68 2.941% * 0.0435% (0.81 1.0 0.02 5.54) = 0.043% QG2 VAL 73 - QD1 ILE 68 2.941% * 0.0435% (0.81 1.0 0.02 0.64) = 0.043% HG2 LYS+ 78 - HG2 LYS+ 120 2.941% * 0.0433% (0.81 1.0 0.02 0.02) = 0.043% QG2 VAL 87 - HG2 LYS+ 120 2.941% * 0.0415% (0.77 1.0 0.02 0.02) = 0.042% QD1 LEU 67 - HG2 LYS+ 120 2.941% * 0.0396% (0.74 1.0 0.02 0.02) = 0.040% HG2 LYS+ 78 - QD1 ILE 68 2.941% * 0.0394% (0.73 1.0 0.02 0.02) = 0.039% QG2 VAL 87 - QD1 ILE 68 2.941% * 0.0377% (0.70 1.0 0.02 0.02) = 0.038% QG1 VAL 47 - HG2 LYS+ 120 2.941% * 0.0356% (0.66 1.0 0.02 0.02) = 0.036% QG2 VAL 105 - HG2 LYS+ 120 2.941% * 0.0336% (0.62 1.0 0.02 0.02) = 0.034% QG1 VAL 47 - QD1 ILE 68 2.941% * 0.0324% (0.60 1.0 0.02 0.02) = 0.032% QG2 VAL 105 - QD1 ILE 68 2.941% * 0.0305% (0.57 1.0 0.02 0.02) = 0.030% QD1 LEU 17 - HG2 LYS+ 120 2.941% * 0.0213% (0.40 1.0 0.02 0.02) = 0.021% QG1 VAL 105 - HG2 LYS+ 120 2.941% * 0.0195% (0.36 1.0 0.02 0.02) = 0.019% QD1 LEU 17 - QD1 ILE 68 2.941% * 0.0194% (0.36 1.0 0.02 0.02) = 0.019% QD1 ILE 100 - HG2 LYS+ 120 2.941% * 0.0184% (0.34 1.0 0.02 2.84) = 0.018% QG1 VAL 105 - QD1 ILE 68 2.941% * 0.0177% (0.33 1.0 0.02 0.02) = 0.018% QD1 ILE 100 - QD1 ILE 68 2.941% * 0.0167% (0.31 1.0 0.02 0.97) = 0.017% QG1 VAL 80 - HG2 LYS+ 120 2.941% * 0.0144% (0.27 1.0 0.02 0.84) = 0.014% QG1 VAL 80 - QD1 ILE 68 2.941% * 0.0131% (0.24 1.0 0.02 0.02) = 0.013% QG1 VAL 122 - HG2 LYS+ 120 2.941% * 0.0091% (0.17 1.0 0.02 0.02) = 0.009% QG1 VAL 122 - QD1 ILE 68 2.941% * 0.0083% (0.15 1.0 0.02 0.02) = 0.008% HG12 ILE 29 - HG2 LYS+ 120 2.941% * 0.0080% (0.15 1.0 0.02 0.02) = 0.008% HG12 ILE 29 - QD1 ILE 68 2.941% * 0.0073% (0.14 1.0 0.02 0.02) = 0.007% QG2 VAL 62 - HG2 LYS+ 120 2.941% * 0.0070% (0.13 1.0 0.02 0.02) = 0.007% QG2 VAL 62 - QD1 ILE 68 2.941% * 0.0064% (0.12 1.0 0.02 0.02) = 0.006% Peak 1121 (0.73, 0.73, 14.30 ppm): 2 diagonal assignments: HG2 LYS+ 120 - HG2 LYS+ 120 (0.97) kept QD1 ILE 68 - QD1 ILE 68 (0.89) kept Peak 1125 (0.02, 0.69, 14.33 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 3.95, residual support = 24.9: QG2 ILE 19 - QD1 ILE 19 50.000% * 99.8646% (0.39 3.95 24.97) = 99.865% kept QG2 ILE 19 - HG2 LYS+ 120 50.000% * 0.1354% (0.10 0.02 0.02) = 0.135% Peak 1126 (8.78, 0.39, 14.01 ppm): 4 chemical-shift based assignments, quality = 0.414, support = 0.843, residual support = 2.34: HN SER 69 - QD1 ILE 48 25.000% * 43.4566% (0.67 0.44 0.22) = 43.457% kept HN VAL 62 - QD1 ILE 48 25.000% * 38.7880% (0.17 1.52 5.78) = 38.788% kept HN PHE 34 - QD1 ILE 48 25.000% * 15.7329% (0.28 0.38 0.02) = 15.733% kept HN THR 95 - QD1 ILE 48 25.000% * 2.0225% (0.68 0.02 0.02) = 2.023% kept Peak 1127 (8.44, 4.27, 55.48 ppm): 9 chemical-shift based assignments, quality = 0.346, support = 0.735, residual support = 0.168: HN GLU- 75 - HA LEU 90 11.111% * 37.6356% (0.37 0.90 0.15) = 37.636% kept HN LEU 74 - HA LEU 90 11.111% * 25.5666% (0.49 0.45 0.12) = 25.567% kept HN GLY 92 - HA LEU 90 11.111% * 18.2838% (0.12 1.34 0.42) = 18.284% kept HN ARG+ 53 - HA LEU 90 11.111% * 12.0833% (0.39 0.27 0.02) = 12.083% kept HN LYS+ 113 - HA LEU 90 11.111% * 4.0781% (0.30 0.12 0.02) = 4.078% kept HN CYS 123 - HA LEU 90 11.111% * 0.8410% (0.37 0.02 0.02) = 0.841% HN HIS+ 14 - HA LEU 90 11.111% * 0.5489% (0.24 0.02 0.02) = 0.549% HN GLU- 107 - HA LEU 90 11.111% * 0.5033% (0.22 0.02 0.02) = 0.503% HN HIS+ 6 - HA LEU 90 11.111% * 0.4595% (0.20 0.02 0.02) = 0.459% Peak 1128 (8.29, 4.29, 55.60 ppm): 8 chemical-shift based assignments, quality = 0.33, support = 2.67, residual support = 7.22: O HN ALA 91 - HA LEU 90 12.500% * 96.8484% (0.33 10.0 2.74 7.45) = 96.848% kept HN ASN 89 - HA LEU 90 12.500% * 2.7393% (0.25 1.0 0.76 0.02) = 2.739% kept HN ASP- 28 - HA LEU 90 12.500% * 0.1077% (0.37 1.0 0.02 0.02) = 0.108% HN LEU 9 - HA LEU 90 12.500% * 0.1077% (0.37 1.0 0.02 0.02) = 0.108% HN HIS+ 8 - HA LEU 90 12.500% * 0.1056% (0.36 1.0 0.02 0.02) = 0.106% HN VAL 99 - HA LEU 90 12.500% * 0.0381% (0.13 1.0 0.02 0.02) = 0.038% HN HIS+ 7 - HA LEU 90 12.500% * 0.0310% (0.11 1.0 0.02 0.02) = 0.031% HN GLN 16 - HA LEU 90 12.500% * 0.0221% (0.08 1.0 0.02 0.02) = 0.022% Peak 1129 (7.41, 0.40, 14.05 ppm): 3 chemical-shift based assignments, quality = 0.732, support = 2.87, residual support = 17.2: HE21 GLN 16 - QD1 ILE 48 33.333% * 83.3100% (0.83 3.06 20.19) = 83.310% kept HN THR 61 - QD1 ILE 48 33.333% * 16.2356% (0.26 1.93 2.05) = 16.236% kept HN GLU- 64 - QD1 ILE 48 33.333% * 0.4544% (0.69 0.02 0.02) = 0.454% Peak 1130 (7.31, 0.39, 14.04 ppm): 8 chemical-shift based assignments, quality = 0.594, support = 3.4, residual support = 38.1: HN ILE 48 - QD1 ILE 48 12.500% * 35.2364% (0.53 4.91 86.40) = 35.236% kept HE21 GLN 16 - QD1 ILE 48 12.500% * 29.6051% (0.72 3.06 20.19) = 29.605% kept HN VAL 47 - QD1 ILE 48 12.500% * 23.7683% (0.62 2.84 7.14) = 23.768% kept QD PHE 34 - QD1 ILE 48 12.500% * 7.5659% (0.56 1.00 0.02) = 7.566% kept HZ2 TRP 51 - QD1 ILE 48 12.500% * 2.1793% (0.22 0.75 0.02) = 2.179% kept QE PHE 34 - QD1 ILE 48 12.500% * 0.7677% (0.22 0.26 0.02) = 0.768% HZ PHE 34 - QD1 ILE 48 12.500% * 0.6960% (0.22 0.24 0.02) = 0.696% HN ARG+ 84 - QD1 ILE 48 12.500% * 0.1813% (0.67 0.02 0.02) = 0.181% 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): 7 chemical-shift based assignments, quality = 0.243, support = 1.81, residual support = 13.5: T HD3 PRO 52 - QD1 ILE 48 14.286% * 71.0014% (0.13 10.00 2.22 18.33) = 71.001% kept HA2 GLY 30 - QD1 ILE 48 14.286% * 12.3781% (0.73 1.00 0.64 0.11) = 12.378% kept HA THR 61 - QD1 ILE 48 14.286% * 8.1259% (0.21 1.00 1.42 2.05) = 8.126% kept HA PRO 31 - QD1 ILE 48 14.286% * 6.6741% (0.56 1.00 0.45 0.02) = 6.674% kept HA GLN 16 - QD1 ILE 48 14.286% * 1.6566% (0.26 1.00 0.24 20.19) = 1.657% kept HA ASN 119 - QD1 ILE 48 14.286% * 0.0917% (0.17 1.00 0.02 0.02) = 0.092% HA HIS+ 7 - QD1 ILE 48 14.286% * 0.0721% (0.13 1.00 0.02 0.02) = 0.072% Peak 1145 (3.87, 0.39, 14.06 ppm): 11 chemical-shift based assignments, quality = 0.476, support = 2.69, residual support = 43.3: T HD3 PRO 52 - QD1 ILE 48 9.091% * 61.7982% (0.57 10.00 2.22 18.33) = 61.798% kept T HA ILE 48 - QD1 ILE 48 9.091% * 36.9601% (0.34 10.00 3.57 86.40) = 36.960% kept T HB3 SER 88 - QD1 ILE 48 9.091% * 0.7674% (0.70 10.00 0.02 0.02) = 0.767% HB2 SER 85 - QD1 ILE 48 9.091% * 0.0867% (0.80 1.00 0.02 0.02) = 0.087% HA VAL 87 - QD1 ILE 48 9.091% * 0.0817% (0.75 1.00 0.02 0.02) = 0.082% HA VAL 125 - QD1 ILE 48 9.091% * 0.0708% (0.65 1.00 0.02 0.02) = 0.071% HD2 PRO 116 - QD1 ILE 48 9.091% * 0.0642% (0.59 1.00 0.02 0.02) = 0.064% HA LYS+ 44 - QD1 ILE 48 9.091% * 0.0589% (0.54 1.00 0.02 0.02) = 0.059% HD2 PRO 86 - QD1 ILE 48 9.091% * 0.0572% (0.53 1.00 0.02 0.02) = 0.057% HD3 PRO 86 - QD1 ILE 48 9.091% * 0.0397% (0.36 1.00 0.02 0.02) = 0.040% HB3 SER 77 - QD1 ILE 48 9.091% * 0.0152% (0.14 1.00 0.02 0.02) = 0.015% Peak 1146 (3.44, 0.39, 14.04 ppm): 9 chemical-shift based assignments, quality = 0.694, support = 2.63, residual support = 18.4: T HA VAL 62 - QD1 ILE 48 11.111% * 45.8435% (0.76 10.00 2.91 5.78) = 45.843% kept T HD3 PRO 52 - QD1 ILE 48 11.111% * 43.9346% (0.73 10.00 2.22 18.33) = 43.935% kept T HA ILE 48 - QD1 ILE 48 11.111% * 8.8679% (0.15 10.00 3.57 86.40) = 8.868% kept HB2 SER 69 - QD1 ILE 48 11.111% * 1.2354% (0.67 1.00 0.62 0.22) = 1.235% kept HB THR 79 - QD1 ILE 48 11.111% * 0.0415% (0.69 1.00 0.02 0.02) = 0.041% HA THR 39 - QD1 ILE 48 11.111% * 0.0318% (0.53 1.00 0.02 0.02) = 0.032% HA VAL 80 - QD1 ILE 48 11.111% * 0.0281% (0.47 1.00 0.02 0.02) = 0.028% HA1 GLY 71 - QD1 ILE 48 11.111% * 0.0092% (0.15 1.00 0.02 0.02) = 0.009% HD3 PRO 31 - QD1 ILE 48 11.111% * 0.0081% (0.14 1.00 0.02 0.02) = 0.008% Peak 1147 (2.45, 4.23, 55.31 ppm): 5 chemical-shift based assignments, quality = 0.257, support = 1.37, residual support = 3.36: T HD3 PRO 52 - HA ALA 42 20.000% * 97.2614% (0.26 10.00 1.41 3.46) = 97.261% kept T HG3 GLU- 45 - HA ALA 42 20.000% * 1.4082% (0.27 10.00 0.02 0.02) = 1.408% kept T HG2 GLU- 45 - HA ALA 42 20.000% * 0.6327% (0.12 10.00 0.02 0.02) = 0.633% HA1 GLY 58 - HA ALA 42 20.000% * 0.6278% (0.31 1.00 0.08 0.02) = 0.628% HB VAL 40 - HA ALA 42 20.000% * 0.0699% (0.13 1.00 0.02 0.23) = 0.070% Peak 1148 (2.22, 4.23, 55.31 ppm): 15 chemical-shift based assignments, quality = 0.196, support = 1.17, residual support = 2.85: T HD3 PRO 52 - HA ALA 42 6.667% * 82.2680% (0.18 10.00 1.41 3.46) = 82.268% kept T HG3 GLU- 75 - HA ALA 42 6.667% * 7.7678% (0.30 10.00 0.08 0.02) = 7.768% kept T HG3 GLU- 107 - HA ALA 42 6.667% * 2.1847% (0.34 10.00 0.02 0.02) = 2.185% kept T HB2 GLU- 50 - HA ALA 42 6.667% * 2.1319% (0.33 10.00 0.02 0.02) = 2.132% kept T HG3 GLU- 109 - HA ALA 42 6.667% * 1.9291% (0.30 10.00 0.02 0.02) = 1.929% kept T HG3 GLU- 10 - HA ALA 42 6.667% * 1.3075% (0.20 10.00 0.02 0.02) = 1.308% kept T HG2 GLU- 56 - HA ALA 42 6.667% * 1.2151% (0.19 10.00 0.02 0.02) = 1.215% kept HA1 GLY 58 - HA ALA 42 6.667% * 0.3215% (0.13 1.00 0.08 0.02) = 0.322% HG3 MET 118 - HA ALA 42 6.667% * 0.2310% (0.35 1.00 0.02 0.02) = 0.231% HB3 PRO 52 - HA ALA 42 6.667% * 0.2264% (0.35 1.00 0.02 3.46) = 0.226% HG3 MET 126 - HA ALA 42 6.667% * 0.1765% (0.27 1.00 0.02 0.02) = 0.176% HG3 GLU- 54 - HA ALA 42 6.667% * 0.0949% (0.15 1.00 0.02 0.02) = 0.095% HB2 LYS+ 113 - HA ALA 42 6.667% * 0.0642% (0.10 1.00 0.02 0.02) = 0.064% HB VAL 80 - HA ALA 42 6.667% * 0.0457% (0.07 1.00 0.02 0.02) = 0.046% HG2 MET 126 - HA ALA 42 6.667% * 0.0356% (0.05 1.00 0.02 0.02) = 0.036% Not enough quality. Peak unassigned. Peak 1149 (2.05, 0.39, 14.06 ppm): 14 chemical-shift based assignments, quality = 0.386, support = 2.05, residual support = 15.3: T HD3 PRO 52 - QD1 ILE 48 7.143% * 78.2136% (0.31 10.00 2.22 18.33) = 78.214% kept HB VAL 62 - QD1 ILE 48 7.143% * 16.5596% (0.77 1.00 1.71 5.78) = 16.560% kept HG3 ARG+ 53 - QD1 ILE 48 7.143% * 2.8746% (0.30 1.00 0.75 0.02) = 2.875% kept HB3 GLU- 75 - QD1 ILE 48 7.143% * 1.1974% (0.56 1.00 0.17 0.02) = 1.197% kept HB3 GLU- 10 - QD1 ILE 48 7.143% * 0.2038% (0.81 1.00 0.02 0.02) = 0.204% HB2 GLU- 45 - QD1 ILE 48 7.143% * 0.2024% (0.80 1.00 0.02 0.02) = 0.202% HG3 PRO 86 - QD1 ILE 48 7.143% * 0.1971% (0.78 1.00 0.02 0.02) = 0.197% HB3 LYS+ 110 - QD1 ILE 48 7.143% * 0.1635% (0.65 1.00 0.02 0.02) = 0.164% HB3 GLU- 107 - QD1 ILE 48 7.143% * 0.1321% (0.53 1.00 0.02 0.02) = 0.132% HB3 GLU- 45 - QD1 ILE 48 7.143% * 0.0994% (0.40 1.00 0.02 0.02) = 0.099% HB2 LYS+ 44 - QD1 ILE 48 7.143% * 0.0568% (0.23 1.00 0.02 0.02) = 0.057% HB2 PRO 112 - QD1 ILE 48 7.143% * 0.0404% (0.16 1.00 0.02 0.02) = 0.040% HB3 PRO 112 - QD1 ILE 48 7.143% * 0.0315% (0.13 1.00 0.02 0.02) = 0.032% HG2 PRO 116 - QD1 ILE 48 7.143% * 0.0276% (0.11 1.00 0.02 0.02) = 0.028% Peak 1150 (1.96, 4.28, 55.61 ppm): 12 chemical-shift based assignments, quality = 0.108, support = 0.938, residual support = 7.47: T HD3 PRO 52 - HA LEU 90 8.333% * 83.1436% (0.10 10.00 1.06 8.95) = 83.144% kept HB2 GLU- 75 - HA LEU 90 8.333% * 7.6610% (0.16 1.00 0.61 0.15) = 7.661% kept HG3 PRO 116 - HA LEU 90 8.333% * 5.0659% (0.29 1.00 0.21 0.27) = 5.066% kept HB2 PRO 116 - HA LEU 90 8.333% * 1.4211% (0.08 1.00 0.21 0.27) = 1.421% kept HB VAL 122 - HA LEU 90 8.333% * 0.4795% (0.29 1.00 0.02 0.02) = 0.479% HB VAL 13 - HA LEU 90 8.333% * 0.4795% (0.29 1.00 0.02 0.02) = 0.479% HB3 GLU- 109 - HA LEU 90 8.333% * 0.4763% (0.29 1.00 0.02 0.02) = 0.476% HG3 PRO 31 - HA LEU 90 8.333% * 0.3848% (0.24 1.00 0.02 0.02) = 0.385% HB3 LYS+ 55 - HA LEU 90 8.333% * 0.3489% (0.21 1.00 0.02 0.02) = 0.349% HG3 PRO 104 - HA LEU 90 8.333% * 0.2915% (0.18 1.00 0.02 0.02) = 0.291% HG2 PRO 112 - HA LEU 90 8.333% * 0.1639% (0.10 1.00 0.02 0.02) = 0.164% HB2 LYS+ 108 - HA LEU 90 8.333% * 0.0842% (0.05 1.00 0.02 0.02) = 0.084% Peak 1151 (1.74, 0.39, 14.04 ppm): 7 chemical-shift based assignments, quality = 0.405, support = 5.33, residual support = 80.2: O HB ILE 48 - QD1 ILE 48 14.286% * 91.6739% (0.41 10.0 5.70 86.40) = 91.674% kept HD3 PRO 52 - QD1 ILE 48 14.286% * 4.1055% (0.16 1.0 2.22 18.33) = 4.105% kept HB3 GLU- 50 - QD1 ILE 48 14.286% * 2.8693% (0.73 1.0 0.35 0.02) = 2.869% kept HB2 GLN 16 - QD1 ILE 48 14.286% * 1.1168% (0.26 1.0 0.38 20.19) = 1.117% kept HB VAL 94 - QD1 ILE 48 14.286% * 0.0848% (0.38 1.0 0.02 0.02) = 0.085% HB2 HIS+ 7 - QD1 ILE 48 14.286% * 0.0781% (0.35 1.0 0.02 0.02) = 0.078% HB2 ARG+ 84 - QD1 ILE 48 14.286% * 0.0716% (0.32 1.0 0.02 0.02) = 0.072% Peak 1152 (1.59, 4.29, 55.42 ppm): 11 chemical-shift based assignments, quality = 0.371, support = 1.36, residual support = 2.77: T HG LEU 17 - HA LEU 90 9.091% * 74.8180% (0.42 10.00 1.45 1.54) = 74.818% kept T HD3 PRO 52 - HA LEU 90 9.091% * 16.7440% (0.13 10.00 1.06 8.95) = 16.744% kept HB3 LEU 17 - HA LEU 90 9.091% * 7.4520% (0.46 1.00 1.34 1.54) = 7.452% kept HB3 LYS+ 32 - HA LEU 90 9.091% * 0.2109% (0.86 1.00 0.02 0.02) = 0.211% HB2 PRO 31 - HA LEU 90 9.091% * 0.1692% (0.69 1.00 0.02 0.02) = 0.169% HD3 LYS+ 32 - HA LEU 90 9.091% * 0.1367% (0.56 1.00 0.02 0.02) = 0.137% HG3 LYS+ 60 - HA LEU 90 9.091% * 0.1197% (0.49 1.00 0.02 0.02) = 0.120% HB ILE 19 - HA LEU 90 9.091% * 0.1112% (0.46 1.00 0.02 0.02) = 0.111% HD3 LYS+ 60 - HA LEU 90 9.091% * 0.0869% (0.36 1.00 0.02 0.02) = 0.087% HG3 LYS+ 110 - HA LEU 90 9.091% * 0.0793% (0.32 1.00 0.02 0.02) = 0.079% HG2 LYS+ 110 - HA LEU 90 9.091% * 0.0721% (0.30 1.00 0.02 0.02) = 0.072% Peak 1153 (1.47, 0.39, 14.05 ppm): 4 chemical-shift based assignments, quality = 0.728, support = 2.65, residual support = 5.42: HB3 LEU 67 - QD1 ILE 48 25.000% * 84.1535% (0.80 2.99 6.05) = 84.154% kept HG LEU 74 - QD1 ILE 48 25.000% * 8.6088% (0.22 1.13 3.79) = 8.609% kept QB ALA 70 - QD1 ILE 48 25.000% * 7.1389% (0.46 0.45 0.02) = 7.139% kept HG LEU 90 - QD1 ILE 48 25.000% * 0.0988% (0.14 0.02 0.02) = 0.099% Peak 1154 (1.14, 0.40, 14.02 ppm): 7 chemical-shift based assignments, quality = 0.629, support = 0.874, residual support = 2.07: HG LEU 74 - QD1 ILE 48 14.286% * 52.4775% (0.70 1.13 3.79) = 52.478% kept HG3 LYS+ 32 - QD1 ILE 48 14.286% * 26.2646% (0.58 0.68 0.23) = 26.265% kept QB ALA 33 - QD1 ILE 48 14.286% * 19.4938% (0.56 0.52 0.12) = 19.494% kept HD3 LYS+ 111 - QD1 ILE 48 14.286% * 0.9214% (0.69 0.02 0.02) = 0.921% HG3 PRO 59 - QD1 ILE 48 14.286% * 0.3822% (0.29 0.02 0.02) = 0.382% QG2 THR 96 - QD1 ILE 48 14.286% * 0.3171% (0.24 0.02 0.02) = 0.317% QG2 THR 106 - QD1 ILE 48 14.286% * 0.1434% (0.11 0.02 0.02) = 0.143% Peak 1155 (0.95, 0.40, 14.04 ppm): 8 chemical-shift based assignments, quality = 0.684, support = 1.22, residual support = 2.61: HG12 ILE 29 - QD1 ILE 48 12.500% * 22.7453% (0.67 1.60 1.86) = 22.745% kept QG2 VAL 62 - QD1 ILE 48 12.500% * 22.5966% (0.69 1.54 5.78) = 22.597% kept QG2 ILE 29 - QD1 ILE 48 12.500% * 19.3522% (0.74 1.24 1.86) = 19.352% kept HG LEU 74 - QD1 ILE 48 12.500% * 13.6255% (0.57 1.13 3.79) = 13.625% kept HG3 LYS+ 63 - QD1 ILE 48 12.500% * 10.0274% (0.78 0.60 0.02) = 10.027% kept HG12 ILE 68 - QD1 ILE 48 12.500% * 8.8593% (0.74 0.57 0.02) = 8.859% kept QD1 LEU 17 - QD1 ILE 48 12.500% * 2.6151% (0.39 0.32 0.02) = 2.615% kept QG1 VAL 105 - QD1 ILE 48 12.500% * 0.1785% (0.42 0.02 0.02) = 0.179% Peak 1157 (0.84, 4.28, 55.45 ppm): 17 chemical-shift based assignments, quality = 0.435, support = 0.907, residual support = 0.801: T HG2 LYS+ 117 - HA LEU 90 5.882% * 29.5284% (0.59 10.00 0.90 0.39) = 29.528% kept T HG3 LYS+ 117 - HA LEU 90 5.882% * 26.6535% (0.48 10.00 1.00 0.39) = 26.653% kept T QD2 LEU 17 - HA LEU 90 5.882% * 21.9824% (0.36 10.00 1.10 1.54) = 21.982% kept T HG LEU 74 - HA LEU 90 5.882% * 12.0126% (0.28 10.00 0.76 0.12) = 12.013% kept T QD2 LEU 90 - HA LEU 90 5.882% * 7.8178% (0.28 10.00 0.51 2.95) = 7.818% kept QD1 LEU 90 - HA LEU 90 5.882% * 0.8968% (0.13 1.00 1.25 2.95) = 0.897% T QG1 VAL 94 - HA LEU 90 5.882% * 0.5954% (0.53 10.00 0.02 0.02) = 0.595% QD1 ILE 29 - HA LEU 90 5.882% * 0.0813% (0.73 1.00 0.02 0.02) = 0.081% QD1 ILE 100 - HA LEU 90 5.882% * 0.0780% (0.70 1.00 0.02 0.02) = 0.078% QG1 VAL 13 - HA LEU 90 5.882% * 0.0776% (0.70 1.00 0.02 0.02) = 0.078% QG2 VAL 13 - HA LEU 90 5.882% * 0.0711% (0.64 1.00 0.02 0.02) = 0.071% HG2 LYS+ 113 - HA LEU 90 5.882% * 0.0657% (0.59 1.00 0.02 0.02) = 0.066% HG3 LYS+ 113 - HA LEU 90 5.882% * 0.0497% (0.45 1.00 0.02 0.02) = 0.050% HB ILE 101 - HA LEU 90 5.882% * 0.0399% (0.36 1.00 0.02 0.02) = 0.040% HG3 LYS+ 111 - HA LEU 90 5.882% * 0.0228% (0.20 1.00 0.02 0.02) = 0.023% QD2 LEU 67 - HA LEU 90 5.882% * 0.0144% (0.13 1.00 0.02 0.02) = 0.014% QG2 ILE 100 - HA LEU 90 5.882% * 0.0127% (0.11 1.00 0.02 0.02) = 0.013% Peak 1158 (0.71, 0.39, 14.05 ppm): 15 chemical-shift based assignments, quality = 0.709, support = 4.95, residual support = 71.7: QG2 ILE 48 - QD1 ILE 48 6.667% * 82.4574% (0.78 5.86 86.40) = 82.457% kept HG LEU 67 - QD1 ILE 48 6.667% * 6.5917% (0.48 0.76 6.05) = 6.592% kept QD1 ILE 68 - QD1 ILE 48 6.667% * 5.0758% (0.48 0.58 0.02) = 5.076% kept HG LEU 74 - QD1 ILE 48 6.667% * 2.3951% (0.12 1.13 3.79) = 2.395% kept HG3 LYS+ 66 - QD1 ILE 48 6.667% * 1.9512% (0.22 0.49 0.02) = 1.951% kept QG2 ILE 101 - QD1 ILE 48 6.667% * 0.2652% (0.74 0.02 0.02) = 0.265% QG2 VAL 40 - QD1 ILE 48 6.667% * 0.2400% (0.67 0.02 0.02) = 0.240% HG2 LYS+ 120 - QD1 ILE 48 6.667% * 0.2195% (0.61 0.02 0.02) = 0.220% HB2 LEU 9 - QD1 ILE 48 6.667% * 0.1858% (0.52 0.02 0.02) = 0.186% HG2 PRO 59 - QD1 ILE 48 6.667% * 0.1858% (0.52 0.02 0.02) = 0.186% QD2 LEU 9 - QD1 ILE 48 6.667% * 0.1742% (0.48 0.02 0.02) = 0.174% QD1 LEU 9 - QD1 ILE 48 6.667% * 0.1181% (0.33 0.02 0.02) = 0.118% QD1 ILE 19 - QD1 ILE 48 6.667% * 0.0569% (0.16 0.02 0.02) = 0.057% QG2 VAL 94 - QD1 ILE 48 6.667% * 0.0443% (0.12 0.02 0.02) = 0.044% HG12 ILE 19 - QD1 ILE 48 6.667% * 0.0389% (0.11 0.02 0.02) = 0.039% Peak 1160 (0.39, 0.39, 14.04 ppm): 1 diagonal assignment: QD1 ILE 48 - QD1 ILE 48 (0.76) kept Peak 1163 (7.74, 4.23, 55.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 24 chemical-shift based assignments, quality = 0.174, support = 1.24, residual support = 7.69: T HD3 PRO 52 - QD1 ILE 100 4.167% * 43.3115% (0.11 10.00 1.72 10.33) = 43.312% kept T HD3 PRO 52 - HG3 LYS+ 111 4.167% * 28.3492% (0.21 10.00 0.59 0.15) = 28.349% kept HA ILE 100 - QD1 ILE 100 4.167% * 12.5615% (0.31 1.00 1.78 19.55) = 12.561% kept HA ILE 101 - QD1 ILE 100 4.167% * 5.9659% (0.29 1.00 0.88 8.07) = 5.966% kept HA VAL 99 - QD1 ILE 100 4.167% * 3.8381% (0.16 1.00 1.06 6.27) = 3.838% kept HA GLU- 50 - QD1 ILE 100 4.167% * 1.8619% (0.22 1.00 0.37 0.02) = 1.862% kept T HA VAL 73 - QD1 ILE 100 4.167% * 1.0238% (0.22 10.00 0.02 0.02) = 1.024% kept HA ALA 103 - HG3 LYS+ 111 4.167% * 0.3193% (0.69 1.00 0.02 0.02) = 0.319% HA LYS+ 32 - HG3 LYS+ 111 4.167% * 0.3116% (0.67 1.00 0.02 0.02) = 0.312% HA PRO 86 - HG3 LYS+ 111 4.167% * 0.2928% (0.63 1.00 0.02 0.02) = 0.293% HA ILE 100 - HG3 LYS+ 111 4.167% * 0.2703% (0.58 1.00 0.02 0.02) = 0.270% HA ILE 101 - HG3 LYS+ 111 4.167% * 0.2580% (0.56 1.00 0.02 0.02) = 0.258% HA VAL 73 - HG3 LYS+ 111 4.167% * 0.1956% (0.42 1.00 0.02 0.02) = 0.196% HA ASN 76 - HG3 LYS+ 111 4.167% * 0.1911% (0.41 1.00 0.02 0.02) = 0.191% HA GLU- 50 - HG3 LYS+ 111 4.167% * 0.1911% (0.41 1.00 0.02 0.02) = 0.191% HA ALA 103 - QD1 ILE 100 4.167% * 0.1672% (0.36 1.00 0.02 0.02) = 0.167% HA LYS+ 32 - QD1 ILE 100 4.167% * 0.1631% (0.35 1.00 0.02 0.02) = 0.163% HA PRO 86 - QD1 ILE 100 4.167% * 0.1533% (0.33 1.00 0.02 0.02) = 0.153% HA VAL 99 - HG3 LYS+ 111 4.167% * 0.1388% (0.30 1.00 0.02 0.02) = 0.139% HA CYS 123 - HG3 LYS+ 111 4.167% * 0.1267% (0.27 1.00 0.02 0.02) = 0.127% HA ASN 76 - QD1 ILE 100 4.167% * 0.1000% (0.22 1.00 0.02 0.02) = 0.100% HA SER 77 - HG3 LYS+ 111 4.167% * 0.0938% (0.20 1.00 0.02 0.02) = 0.094% HA CYS 123 - QD1 ILE 100 4.167% * 0.0663% (0.14 1.00 0.02 0.02) = 0.066% HA SER 77 - QD1 ILE 100 4.167% * 0.0491% (0.11 1.00 0.02 0.02) = 0.049% Peak 1196 (0.81, 0.80, 12.76 ppm): 2 diagonal assignments: HG3 LYS+ 111 - HG3 LYS+ 111 (0.78) kept QD1 ILE 100 - QD1 ILE 100 (0.28) kept Peak 1199 (0.65, 0.81, 12.77 ppm): 2 chemical-shift based assignments, quality = 0.395, support = 0.0685, residual support = 0.02: QG1 VAL 62 - HG3 LYS+ 111 50.000% * 87.2931% (0.42 0.08 0.02) = 87.293% kept QG1 VAL 62 - QD1 ILE 100 50.000% * 12.7069% (0.23 0.02 0.02) = 12.707% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 1230 (9.51, 4.09, 53.22 ppm): 2 chemical-shift based assignments, quality = 0.255, support = 2.31, residual support = 12.4: O HN ALA 70 - HA ALA 70 50.000% * 99.8372% (0.26 10.0 2.31 12.45) = 99.837% kept HE1 TRP 51 - HA ALA 70 50.000% * 0.1628% (0.42 1.0 0.02 0.02) = 0.163% Peak 1231 (8.49, 4.22, 53.32 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 1.77, residual support = 2.83: HN GLU- 10 - HA ALA 11 16.667% * 97.4349% (0.20 1.82 2.91) = 97.435% kept HN GLU- 18 - HA ALA 11 16.667% * 0.9911% (0.18 0.02 0.02) = 0.991% HN HIS+ 4 - HA ALA 11 16.667% * 0.5649% (0.10 0.02 0.02) = 0.565% HN GLY 92 - HA ALA 11 16.667% * 0.5226% (0.10 0.02 0.02) = 0.523% HN GLU- 107 - HA ALA 11 16.667% * 0.2985% (0.05 0.02 0.02) = 0.299% HN LYS+ 113 - HA ALA 11 16.667% * 0.1880% (0.03 0.02 0.02) = 0.188% Not enough quality. Peak unassigned. Peak 1232 (8.38, 4.09, 53.26 ppm): 3 chemical-shift based assignments, quality = 0.367, support = 2.93, residual support = 15.3: O HN GLY 71 - HA ALA 70 33.333% * 99.0421% (0.37 10.0 2.95 15.41) = 99.042% kept HN LYS+ 108 - HA ALA 70 33.333% * 0.8650% (0.20 1.0 0.33 0.02) = 0.865% HN ALA 103 - HA ALA 70 33.333% * 0.0929% (0.35 1.0 0.02 0.02) = 0.093% 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 (0.62) kept Peak 1237 (1.49, 4.09, 53.26 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 1.99, residual support = 12.4: O T QB ALA 70 - HA ALA 70 14.286% * 99.7306% (0.56 10.0 10.00 2.00 12.45) = 99.731% kept HG3 PRO 52 - HA ALA 70 14.286% * 0.0790% (0.45 1.0 1.00 0.02 0.02) = 0.079% HB2 LYS+ 72 - HA ALA 70 14.286% * 0.0463% (0.26 1.0 1.00 0.02 0.72) = 0.046% HB3 LEU 67 - HA ALA 70 14.286% * 0.0463% (0.26 1.0 1.00 0.02 0.02) = 0.046% HD3 LYS+ 108 - HA ALA 70 14.286% * 0.0388% (0.22 1.0 1.00 0.02 0.02) = 0.039% HG3 LYS+ 72 - HA ALA 70 14.286% * 0.0353% (0.20 1.0 1.00 0.02 0.72) = 0.035% HG LEU 74 - HA ALA 70 14.286% * 0.0238% (0.13 1.0 1.00 0.02 0.02) = 0.024% Peak 1238 (1.37, 4.23, 53.10 ppm): 12 chemical-shift based assignments, quality = 0.0791, support = 1.71, residual support = 7.31: O QB ALA 11 - HA ALA 11 8.333% * 95.2465% (0.08 10.0 1.80 7.67) = 95.246% kept QB ALA 91 - HA ALA 11 8.333% * 0.6632% (0.52 1.0 0.02 0.02) = 0.663% HB3 LYS+ 20 - HA ALA 11 8.333% * 0.6163% (0.48 1.0 0.02 0.02) = 0.616% HG3 ARG+ 22 - HA ALA 11 8.333% * 0.5740% (0.45 1.0 0.02 0.02) = 0.574% HG13 ILE 19 - HA ALA 11 8.333% * 0.5503% (0.43 1.0 0.02 0.02) = 0.550% QG2 THR 39 - HA ALA 11 8.333% * 0.4720% (0.37 1.0 0.02 0.02) = 0.472% HB2 LYS+ 120 - HA ALA 11 8.333% * 0.4446% (0.35 1.0 0.02 0.02) = 0.445% HB2 LYS+ 20 - HA ALA 11 8.333% * 0.4168% (0.33 1.0 0.02 0.02) = 0.417% HG3 LYS+ 20 - HA ALA 11 8.333% * 0.3616% (0.28 1.0 0.02 0.02) = 0.362% HG LEU 74 - HA ALA 11 8.333% * 0.3577% (0.28 1.0 0.02 0.02) = 0.358% HB2 LEU 17 - HA ALA 11 8.333% * 0.1911% (0.15 1.0 0.02 0.02) = 0.191% HD3 LYS+ 20 - HA ALA 11 8.333% * 0.1060% (0.08 1.0 0.02 0.02) = 0.106% Peak 1239 (8.25, 4.24, 52.81 ppm): 11 chemical-shift based assignments, quality = 0.167, support = 1.33, residual support = 3.31: O HN GLU- 12 - HA ALA 11 9.091% * 98.7056% (0.17 10.0 1.34 3.35) = 98.706% kept HN THR 106 - HA ALA 11 9.091% * 0.2024% (0.23 1.0 0.02 0.02) = 0.202% HN ASP- 115 - HA ALA 11 9.091% * 0.2006% (0.23 1.0 0.02 0.02) = 0.201% HN GLN 16 - HA ALA 11 9.091% * 0.1621% (0.19 1.0 0.02 0.02) = 0.162% HN HIS+ 7 - HA ALA 11 9.091% * 0.1390% (0.16 1.0 0.02 0.02) = 0.139% HN LYS+ 81 - HA ALA 11 9.091% * 0.1228% (0.14 1.0 0.02 0.02) = 0.123% HN LEU 67 - HA ALA 11 9.091% * 0.1228% (0.14 1.0 0.02 0.02) = 0.123% HN MET 118 - HA ALA 11 9.091% * 0.1146% (0.13 1.0 0.02 0.02) = 0.115% HN GLY 58 - HA ALA 11 9.091% * 0.0985% (0.11 1.0 0.02 0.02) = 0.099% HN SER 49 - HA ALA 11 9.091% * 0.0690% (0.08 1.0 0.02 0.02) = 0.069% HN ASN 89 - HA ALA 11 9.091% * 0.0625% (0.07 1.0 0.02 0.02) = 0.062% Not enough quality. Peak unassigned. Peak 1240 (4.32, 4.31, 52.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1241 (4.25, 4.24, 52.85 ppm): 19 chemical-shift based assignments, quality = 0.143, support = 0.945, residual support = 1.15: HD3 PRO 52 - HA ALA 11 5.263% * 72.1720% (0.12 1.30 1.59) = 72.172% kept HA HIS+ 4 - HA ALA 11 5.263% * 2.6248% (0.29 0.02 0.02) = 2.625% kept HA2 GLY 114 - HA ALA 11 5.263% * 2.5728% (0.28 0.02 0.02) = 2.573% kept HA LYS+ 108 - HA ALA 11 5.263% * 2.5331% (0.28 0.02 0.02) = 2.533% kept HA PRO 59 - HA ALA 11 5.263% * 2.4829% (0.27 0.02 0.02) = 2.483% kept HA GLU- 56 - HA ALA 11 5.263% * 2.4230% (0.27 0.02 0.02) = 2.423% kept HA GLU- 18 - HA ALA 11 5.263% * 2.2768% (0.25 0.02 0.02) = 2.277% kept HA GLU- 75 - HA ALA 11 5.263% * 1.9060% (0.21 0.02 0.02) = 1.906% kept HA HIS+ 8 - HA ALA 11 5.263% * 1.5920% (0.18 0.02 0.02) = 1.592% kept HA VAL 73 - HA ALA 11 5.263% * 1.3329% (0.15 0.02 0.02) = 1.333% kept HA GLU- 54 - HA ALA 11 5.263% * 1.2776% (0.14 0.02 0.02) = 1.278% kept HA SER 49 - HA ALA 11 5.263% * 1.1768% (0.13 0.02 0.02) = 1.177% kept HA ARG+ 84 - HA ALA 11 5.263% * 1.0791% (0.12 0.02 0.02) = 1.079% kept HA VAL 65 - HA ALA 11 5.263% * 0.9851% (0.11 0.02 0.02) = 0.985% HA PRO 52 - HA ALA 11 5.263% * 0.8101% (0.09 0.02 1.59) = 0.810% HA SER 85 - HA ALA 11 5.263% * 0.8101% (0.09 0.02 0.02) = 0.810% HD3 PRO 59 - HA ALA 11 5.263% * 0.8101% (0.09 0.02 0.02) = 0.810% HA ALA 91 - HA ALA 11 5.263% * 0.7298% (0.08 0.02 0.02) = 0.730% HA ALA 42 - HA ALA 11 5.263% * 0.4050% (0.04 0.02 0.02) = 0.405% Not enough quality. Peak unassigned. Peak 1245 (4.08, 4.25, 53.15 ppm): 7 chemical-shift based assignments, quality = 0.107, support = 1.76, residual support = 4.89: T HD3 PRO 52 - HA ALA 91 14.286% * 99.3087% (0.11 10.00 1.77 4.93) = 99.309% kept HA LYS+ 63 - HA ALA 91 14.286% * 0.2017% (0.19 1.00 0.02 0.02) = 0.202% HA LYS+ 44 - HA ALA 91 14.286% * 0.1584% (0.15 1.00 0.02 0.02) = 0.158% HB2 SER 49 - HA ALA 91 14.286% * 0.1248% (0.12 1.00 0.02 0.02) = 0.125% HA ALA 70 - HA ALA 91 14.286% * 0.1165% (0.11 1.00 0.02 0.02) = 0.117% HA VAL 105 - HA ALA 91 14.286% * 0.0458% (0.04 1.00 0.02 0.02) = 0.046% HB3 SER 77 - HA ALA 91 14.286% * 0.0440% (0.04 1.00 0.02 0.02) = 0.044% Peak 1246 (3.95, 4.26, 53.19 ppm): 10 chemical-shift based assignments, quality = 0.225, support = 1.76, residual support = 4.88: T HD3 PRO 52 - HA ALA 91 10.000% * 99.0825% (0.23 10.00 1.77 4.93) = 99.082% kept HA1 GLY 114 - HA ALA 91 10.000% * 0.1712% (0.35 1.00 0.02 0.02) = 0.171% HA LYS+ 44 - HA ALA 91 10.000% * 0.1680% (0.34 1.00 0.02 0.02) = 0.168% HB3 SER 77 - HA ALA 91 10.000% * 0.1552% (0.31 1.00 0.02 0.02) = 0.155% HA ALA 93 - HA ALA 91 10.000% * 0.1335% (0.27 1.00 0.02 0.48) = 0.134% HA VAL 122 - HA ALA 91 10.000% * 0.0919% (0.19 1.00 0.02 0.02) = 0.092% HB3 CYS 121 - HA ALA 91 10.000% * 0.0718% (0.15 1.00 0.02 0.02) = 0.072% HA LEU 74 - HA ALA 91 10.000% * 0.0539% (0.11 1.00 0.02 0.02) = 0.054% HB THR 96 - HA ALA 91 10.000% * 0.0436% (0.09 1.00 0.02 0.02) = 0.044% HA ILE 48 - HA ALA 91 10.000% * 0.0285% (0.06 1.00 0.02 0.02) = 0.028% Peak 1247 (1.39, 4.32, 52.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1258 (1.43, 4.38, 52.52 ppm): 10 chemical-shift based assignments, quality = 0.164, support = 1.66, residual support = 7.11: O T QB ALA 37 - HA ALA 37 10.000% * 84.6476% (0.16 10.0 10.00 1.76 7.97) = 84.648% kept QG2 THR 38 - HA ALA 37 10.000% * 8.3293% (0.16 1.0 1.00 1.97 4.45) = 8.329% kept T HG3 LYS+ 108 - HA ALA 37 10.000% * 5.9138% (0.27 1.0 10.00 0.08 0.02) = 5.914% kept HG LEU 74 - HA ALA 37 10.000% * 0.3759% (0.10 1.0 1.00 0.14 0.02) = 0.376% HD3 LYS+ 113 - HA ALA 37 10.000% * 0.1466% (0.28 1.0 1.00 0.02 0.02) = 0.147% HG3 LYS+ 55 - HA ALA 37 10.000% * 0.1443% (0.27 1.0 1.00 0.02 0.02) = 0.144% HD3 LYS+ 44 - HA ALA 37 10.000% * 0.1414% (0.27 1.0 1.00 0.02 0.02) = 0.141% HB3 LYS+ 60 - HA ALA 37 10.000% * 0.1197% (0.23 1.0 1.00 0.02 0.02) = 0.120% HG LEU 90 - HA ALA 37 10.000% * 0.1086% (0.20 1.0 1.00 0.02 0.02) = 0.109% QB ALA 42 - HA ALA 37 10.000% * 0.0728% (0.14 1.0 1.00 0.02 0.02) = 0.073% Peak 1259 (1.11, 4.38, 52.53 ppm): 7 chemical-shift based assignments, quality = 0.246, support = 0.0445, residual support = 0.0197: T QG2 THR 61 - HA ALA 37 14.286% * 29.3604% (0.30 10.00 0.02 0.02) = 29.360% kept T QG2 THR 96 - HA ALA 37 14.286% * 21.7508% (0.22 10.00 0.02 0.02) = 21.751% kept HG LEU 74 - HA ALA 37 14.286% * 20.8060% (0.30 1.00 0.14 0.02) = 20.806% kept T QG2 THR 79 - HA ALA 37 14.286% * 20.5753% (0.21 10.00 0.02 0.02) = 20.575% kept T QG2 THR 95 - HA ALA 37 14.286% * 5.9278% (0.06 10.00 0.02 0.02) = 5.928% kept QB ALA 33 - HA ALA 37 14.286% * 0.8328% (0.09 1.00 0.02 0.02) = 0.833% HG3 LYS+ 32 - HA ALA 37 14.286% * 0.7469% (0.08 1.00 0.02 0.02) = 0.747% Not enough support, support cutoff is 0.35 Peak unassigned. Peak 1261 (6.74, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.17, support = 0.02, residual support = 0.201: QE TYR 83 - QD1 ILE 101 50.000% * 53.3284% (0.18 0.02 0.02) = 53.328% kept HZ3 TRP 51 - QD1 ILE 101 50.000% * 46.6716% (0.16 0.02 0.41) = 46.672% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 1262 (4.94, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.136, support = 1.04, residual support = 8.45: HA GLN 102 - QD1 ILE 101 33.333% * 52.9556% (0.11 1.28 15.66) = 52.956% kept HA HIS+ 98 - QD1 ILE 101 33.333% * 46.2138% (0.16 0.78 0.34) = 46.214% kept HA ALA 33 - QD1 ILE 101 33.333% * 0.8305% (0.11 0.02 0.02) = 0.831% Peak 1268 (4.21, 0.55, 10.94 ppm): 16 chemical-shift based assignments, quality = 0.146, support = 1.2, residual support = 10.4: HD3 PRO 52 - QD1 ILE 101 6.250% * 69.2262% (0.14 1.64 15.01) = 69.226% kept HA VAL 73 - QD1 ILE 101 6.250% * 13.4100% (0.09 0.48 0.39) = 13.410% kept HB3 HIS+ 14 - QD1 ILE 101 6.250% * 1.8727% (0.31 0.02 0.02) = 1.873% kept HA ALA 11 - QD1 ILE 101 6.250% * 1.8602% (0.31 0.02 0.02) = 1.860% kept HA GLU- 109 - QD1 ILE 101 6.250% * 1.8397% (0.30 0.02 0.02) = 1.840% kept HA GLU- 12 - QD1 ILE 101 6.250% * 1.6832% (0.28 0.02 0.02) = 1.683% kept HB3 SER 49 - QD1 ILE 101 6.250% * 1.6280% (0.27 0.02 0.02) = 1.628% kept HA LYS+ 110 - QD1 ILE 101 6.250% * 1.5677% (0.26 0.02 0.02) = 1.568% kept HA ALA 42 - QD1 ILE 101 6.250% * 1.5028% (0.25 0.02 0.02) = 1.503% kept HA ASP- 82 - QD1 ILE 101 6.250% * 1.5028% (0.25 0.02 0.02) = 1.503% kept HA GLU- 64 - QD1 ILE 101 6.250% * 0.9874% (0.16 0.02 0.02) = 0.987% HA SER 49 - QD1 ILE 101 6.250% * 0.7716% (0.13 0.02 0.02) = 0.772% HA GLU- 54 - QD1 ILE 101 6.250% * 0.7044% (0.12 0.02 0.02) = 0.704% HA MET 126 - QD1 ILE 101 6.250% * 0.5218% (0.09 0.02 0.02) = 0.522% HA HIS+ 8 - QD1 ILE 101 6.250% * 0.5218% (0.09 0.02 0.02) = 0.522% HA LYS+ 44 - QD1 ILE 101 6.250% * 0.3997% (0.07 0.02 0.02) = 0.400% Peak 1271 (2.07, 0.55, 10.97 ppm): 14 chemical-shift based assignments, quality = 0.17, support = 1.51, residual support = 13.2: T HD3 PRO 52 - QD1 ILE 101 7.143% * 87.6590% (0.15 10.00 1.64 15.01) = 87.659% kept HB3 GLU- 75 - QD1 ILE 101 7.143% * 8.9142% (0.34 1.00 0.74 0.02) = 8.914% kept HG3 ARG+ 53 - QD1 ILE 101 7.143% * 2.3590% (0.38 1.00 0.18 0.10) = 2.359% kept HB3 LYS+ 120 - QD1 ILE 101 7.143% * 0.2329% (0.33 1.00 0.02 0.02) = 0.233% HD3 LYS+ 110 - QD1 ILE 101 7.143% * 0.1307% (0.18 1.00 0.02 0.02) = 0.131% HB2 LYS+ 110 - QD1 ILE 101 7.143% * 0.1104% (0.15 1.00 0.02 0.02) = 0.110% HB2 GLU- 45 - QD1 ILE 101 7.143% * 0.1104% (0.15 1.00 0.02 0.02) = 0.110% HB2 LEU 43 - QD1 ILE 101 7.143% * 0.1008% (0.14 1.00 0.02 0.02) = 0.101% HB3 GLU- 10 - QD1 ILE 101 7.143% * 0.1008% (0.14 1.00 0.02 0.02) = 0.101% HB VAL 125 - QD1 ILE 101 7.143% * 0.0916% (0.13 1.00 0.02 0.02) = 0.092% HG3 PRO 86 - QD1 ILE 101 7.143% * 0.0598% (0.08 1.00 0.02 0.02) = 0.060% HB VAL 62 - QD1 ILE 101 7.143% * 0.0531% (0.07 1.00 0.02 0.02) = 0.053% HA1 GLY 58 - QD1 ILE 101 7.143% * 0.0409% (0.06 1.00 0.02 0.02) = 0.041% HB VAL 87 - QD1 ILE 101 7.143% * 0.0363% (0.05 1.00 0.02 0.02) = 0.036% Peak 1272 (1.63, 0.55, 10.95 ppm): 15 chemical-shift based assignments, quality = 0.308, support = 1.68, residual support = 23.3: O HG12 ILE 101 - QD1 ILE 101 6.667% * 89.9945% (0.31 10.0 1.71 24.98) = 89.994% kept HB ILE 100 - QD1 ILE 101 6.667% * 7.8230% (0.31 1.0 1.52 8.07) = 7.823% kept HD3 PRO 52 - QD1 ILE 101 6.667% * 1.5225% (0.06 1.0 1.64 15.01) = 1.523% kept HD2 LYS+ 120 - QD1 ILE 101 6.667% * 0.1103% (0.33 1.0 0.02 0.02) = 0.110% HG LEU 23 - QD1 ILE 101 6.667% * 0.1091% (0.33 1.0 0.02 0.33) = 0.109% HB2 LEU 67 - QD1 ILE 101 6.667% * 0.1053% (0.31 1.0 0.02 0.02) = 0.105% HG3 LYS+ 78 - QD1 ILE 101 6.667% * 0.0764% (0.23 1.0 0.02 0.02) = 0.076% HB3 ARG+ 22 - QD1 ILE 101 6.667% * 0.0542% (0.16 1.0 0.02 0.02) = 0.054% HB3 MET 97 - QD1 ILE 101 6.667% * 0.0458% (0.14 1.0 0.02 0.02) = 0.046% HG2 LYS+ 110 - QD1 ILE 101 6.667% * 0.0380% (0.11 1.0 0.02 0.02) = 0.038% HG3 LYS+ 110 - QD1 ILE 101 6.667% * 0.0343% (0.10 1.0 0.02 0.02) = 0.034% HG3 ARG+ 84 - QD1 ILE 101 6.667% * 0.0248% (0.07 1.0 0.02 0.02) = 0.025% HB2 HIS+ 8 - QD1 ILE 101 6.667% * 0.0248% (0.07 1.0 0.02 0.02) = 0.025% HB3 LEU 17 - QD1 ILE 101 6.667% * 0.0220% (0.07 1.0 0.02 0.02) = 0.022% HD3 LYS+ 32 - QD1 ILE 101 6.667% * 0.0151% (0.05 1.0 0.02 0.02) = 0.015% Peak 1273 (1.27, 0.55, 10.96 ppm): 6 chemical-shift based assignments, quality = 0.284, support = 0.856, residual support = 5.0: T HG LEU 74 - QD1 ILE 101 16.667% * 92.8479% (0.29 10.00 0.87 5.03) = 92.848% kept HB3 LEU 74 - QD1 ILE 101 16.667% * 6.5607% (0.24 1.00 0.75 5.03) = 6.561% kept HG2 LYS+ 32 - QD1 ILE 101 16.667% * 0.2698% (0.37 1.00 0.02 0.02) = 0.270% HB2 LYS+ 81 - QD1 ILE 101 16.667% * 0.1964% (0.27 1.00 0.02 0.02) = 0.196% HB2 LYS+ 55 - QD1 ILE 101 16.667% * 0.0835% (0.11 1.00 0.02 0.02) = 0.083% QG2 THR 46 - QD1 ILE 101 16.667% * 0.0417% (0.06 1.00 0.02 0.02) = 0.042% Peak 1274 (1.00, 0.55, 10.95 ppm): 4 chemical-shift based assignments, quality = 0.291, support = 0.81, residual support = 3.29: T HG LEU 74 - QD1 ILE 101 25.000% * 48.9747% (0.27 10.00 0.87 5.03) = 48.975% kept T QG1 VAL 99 - QD1 ILE 101 25.000% * 45.8145% (0.32 10.00 0.70 0.90) = 45.815% kept HG13 ILE 100 - QD1 ILE 101 25.000% * 5.0819% (0.20 1.00 1.26 8.07) = 5.082% kept HG2 LYS+ 20 - QD1 ILE 101 25.000% * 0.1288% (0.31 1.00 0.02 0.02) = 0.129% Peak 1275 (0.72, 0.55, 10.95 ppm): 12 chemical-shift based assignments, quality = 0.206, support = 1.54, residual support = 18.5: QG2 ILE 101 - QD1 ILE 101 8.333% * 71.8321% (0.25 2.01 24.98) = 71.832% kept HG3 LYS+ 66 - QD1 ILE 101 8.333% * 7.1875% (0.14 0.34 3.58) = 7.187% kept HG LEU 74 - QD1 ILE 101 8.333% * 6.2731% (0.05 0.87 5.03) = 6.273% kept QD1 LEU 9 - QD1 ILE 101 8.333% * 3.8183% (0.19 0.13 0.02) = 3.818% kept HG LEU 67 - QD1 ILE 101 8.333% * 3.4557% (0.13 0.18 0.02) = 3.456% kept HB2 LEU 9 - QD1 ILE 101 8.333% * 2.9349% (0.14 0.14 0.02) = 2.935% kept QG2 VAL 40 - QD1 ILE 101 8.333% * 0.9034% (0.31 0.02 0.02) = 0.903% HG2 LYS+ 120 - QD1 ILE 101 8.333% * 0.8641% (0.30 0.02 0.02) = 0.864% QG2 ILE 48 - QD1 ILE 101 8.333% * 0.8120% (0.28 0.02 0.02) = 0.812% QD2 LEU 9 - QD1 ILE 101 8.333% * 0.7496% (0.26 0.02 0.02) = 0.750% QD1 ILE 68 - QD1 ILE 101 8.333% * 0.7496% (0.26 0.02 0.02) = 0.750% HG2 PRO 59 - QD1 ILE 101 8.333% * 0.4197% (0.14 0.02 0.19) = 0.420% Peak 1276 (0.55, 0.55, 10.95 ppm): 1 diagonal assignment: QD1 ILE 101 - QD1 ILE 101 (0.33) 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1283 (4.85, 3.88, 51.10 ppm): 9 chemical-shift based assignments, quality = 0.544, support = 0.537, residual support = 0.644: HA THR 95 - HD2 PRO 116 11.111% * 72.8228% (0.66 0.63 0.86) = 72.823% kept HA ILE 19 - HD2 PRO 116 11.111% * 17.7496% (0.29 0.34 0.02) = 17.750% kept HA THR 95 - HD2 PRO 86 11.111% * 8.0436% (0.17 0.26 0.16) = 8.044% kept HA SER 69 - HD2 PRO 116 11.111% * 0.5334% (0.15 0.02 0.02) = 0.533% HA ILE 19 - HD2 PRO 86 11.111% * 0.2751% (0.08 0.02 0.02) = 0.275% HA THR 95 - HD3 PRO 86 11.111% * 0.2592% (0.07 0.02 0.16) = 0.259% HA SER 69 - HD2 PRO 86 11.111% * 0.1412% (0.04 0.02 0.02) = 0.141% HA ILE 19 - HD3 PRO 86 11.111% * 0.1157% (0.03 0.02 0.02) = 0.116% HA SER 69 - HD3 PRO 86 11.111% * 0.0594% (0.02 0.02 0.02) = 0.059% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 1285 (3.86, 3.88, 51.10 ppm): 3 diagonal assignments: HD2 PRO 116 - HD2 PRO 116 (0.33) kept HD2 PRO 86 - HD2 PRO 86 (0.07) kept HD3 PRO 86 - HD3 PRO 86 (0.06) kept Peak 1286 (2.04, 3.88, 51.12 ppm): 48 chemical-shift based assignments, quality = 0.26, support = 0.958, residual support = 2.24: O HG2 PRO 116 - HD2 PRO 116 2.083% * 32.9629% (0.34 10.0 1.00 1.17 0.55) = 32.963% kept O HG3 PRO 86 - HD2 PRO 86 2.083% * 21.3397% (0.26 10.0 1.00 1.00 5.56) = 21.340% kept T HD3 PRO 52 - HD2 PRO 116 2.083% * 20.6637% (0.34 1.0 10.00 0.73 0.15) = 20.664% kept O T HG3 PRO 86 - HD3 PRO 86 2.083% * 15.2178% (0.09 10.0 10.00 1.00 5.56) = 15.218% kept T HD3 PRO 52 - HD2 PRO 86 2.083% * 5.8765% (0.10 1.0 10.00 0.69 0.02) = 5.877% kept T HD3 PRO 52 - HD3 PRO 86 2.083% * 2.0953% (0.04 1.0 10.00 0.69 0.02) = 2.095% kept HB3 LYS+ 110 - HD2 PRO 116 2.083% * 0.1496% (0.91 1.0 1.00 0.02 0.02) = 0.150% HB VAL 62 - HD2 PRO 116 2.083% * 0.1447% (0.88 1.0 1.00 0.02 0.02) = 0.145% HB3 GLU- 107 - HD2 PRO 116 2.083% * 0.1418% (0.86 1.0 1.00 0.02 0.02) = 0.142% HG3 PRO 86 - HD2 PRO 116 2.083% * 0.1418% (0.86 1.0 1.00 0.02 0.02) = 0.142% HB3 GLU- 45 - HD2 PRO 116 2.083% * 0.1252% (0.76 1.0 1.00 0.02 0.02) = 0.125% HB3 GLU- 10 - HD2 PRO 116 2.083% * 0.1201% (0.73 1.0 1.00 0.02 0.02) = 0.120% HB2 GLU- 45 - HD2 PRO 116 2.083% * 0.1146% (0.70 1.0 1.00 0.02 0.02) = 0.115% HB2 LYS+ 44 - HD2 PRO 116 2.083% * 0.0909% (0.55 1.0 1.00 0.02 0.02) = 0.091% HB3 GLU- 75 - HD2 PRO 116 2.083% * 0.0901% (0.55 1.0 1.00 0.02 0.02) = 0.090% HB2 PRO 112 - HD2 PRO 116 2.083% * 0.0730% (0.44 1.0 1.00 0.02 0.02) = 0.073% HB3 PRO 112 - HD2 PRO 116 2.083% * 0.0616% (0.38 1.0 1.00 0.02 0.02) = 0.062% HB3 LYS+ 110 - HD2 PRO 86 2.083% * 0.0450% (0.27 1.0 1.00 0.02 0.02) = 0.045% HB VAL 62 - HD2 PRO 86 2.083% * 0.0435% (0.27 1.0 1.00 0.02 0.02) = 0.044% HB3 GLU- 107 - HD2 PRO 86 2.083% * 0.0427% (0.26 1.0 1.00 0.02 0.02) = 0.043% HB3 GLU- 45 - HD2 PRO 86 2.083% * 0.0377% (0.23 1.0 1.00 0.02 0.02) = 0.038% HG2 GLU- 64 - HD2 PRO 116 2.083% * 0.0374% (0.23 1.0 1.00 0.02 0.02) = 0.037% HB3 GLU- 10 - HD2 PRO 86 2.083% * 0.0361% (0.22 1.0 1.00 0.02 0.02) = 0.036% HB2 GLU- 45 - HD2 PRO 86 2.083% * 0.0345% (0.21 1.0 1.00 0.02 0.02) = 0.034% HB2 LYS+ 44 - HD2 PRO 86 2.083% * 0.0274% (0.17 1.0 1.00 0.02 0.02) = 0.027% HB3 GLU- 75 - HD2 PRO 86 2.083% * 0.0271% (0.17 1.0 1.00 0.02 0.02) = 0.027% HB VAL 105 - HD2 PRO 116 2.083% * 0.0231% (0.14 1.0 1.00 0.02 0.02) = 0.023% HB2 PRO 112 - HD2 PRO 86 2.083% * 0.0220% (0.13 1.0 1.00 0.02 0.02) = 0.022% HG3 ARG+ 53 - HD2 PRO 116 2.083% * 0.0203% (0.12 1.0 1.00 0.02 0.02) = 0.020% HB3 PRO 112 - HD2 PRO 86 2.083% * 0.0185% (0.11 1.0 1.00 0.02 0.02) = 0.019% HG2 PRO 116 - HD2 PRO 86 2.083% * 0.0169% (0.10 1.0 1.00 0.02 0.02) = 0.017% HB3 LYS+ 110 - HD3 PRO 86 2.083% * 0.0161% (0.10 1.0 1.00 0.02 0.02) = 0.016% HB VAL 62 - HD3 PRO 86 2.083% * 0.0155% (0.09 1.0 1.00 0.02 0.02) = 0.016% HB3 GLU- 107 - HD3 PRO 86 2.083% * 0.0152% (0.09 1.0 1.00 0.02 0.02) = 0.015% HB3 GLU- 45 - HD3 PRO 86 2.083% * 0.0134% (0.08 1.0 1.00 0.02 0.02) = 0.013% HB3 GLU- 10 - HD3 PRO 86 2.083% * 0.0129% (0.08 1.0 1.00 0.02 0.02) = 0.013% HB2 GLU- 45 - HD3 PRO 86 2.083% * 0.0123% (0.07 1.0 1.00 0.02 0.02) = 0.012% HG2 GLU- 64 - HD2 PRO 86 2.083% * 0.0113% (0.07 1.0 1.00 0.02 0.02) = 0.011% HB2 LYS+ 44 - HD3 PRO 86 2.083% * 0.0098% (0.06 1.0 1.00 0.02 0.02) = 0.010% HB3 GLU- 75 - HD3 PRO 86 2.083% * 0.0097% (0.06 1.0 1.00 0.02 0.02) = 0.010% HB2 PRO 112 - HD3 PRO 86 2.083% * 0.0078% (0.05 1.0 1.00 0.02 0.02) = 0.008% HB VAL 105 - HD2 PRO 86 2.083% * 0.0070% (0.04 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 112 - HD3 PRO 86 2.083% * 0.0066% (0.04 1.0 1.00 0.02 0.02) = 0.007% HG3 ARG+ 53 - HD2 PRO 86 2.083% * 0.0061% (0.04 1.0 1.00 0.02 0.02) = 0.006% HG2 PRO 116 - HD3 PRO 86 2.083% * 0.0060% (0.04 1.0 1.00 0.02 0.02) = 0.006% HG2 GLU- 64 - HD3 PRO 86 2.083% * 0.0040% (0.02 1.0 1.00 0.02 0.02) = 0.004% HB VAL 105 - HD3 PRO 86 2.083% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 53 - HD3 PRO 86 2.083% * 0.0022% (0.01 1.0 1.00 0.02 0.02) = 0.002% Peak 1287 (4.85, 3.83, 51.08 ppm): 9 chemical-shift based assignments, quality = 0.529, support = 0.548, residual support = 0.675: HA THR 95 - HD3 PRO 116 11.111% * 77.7700% (0.61 0.62 0.86) = 77.770% kept HA ILE 19 - HD3 PRO 116 11.111% * 18.9554% (0.27 0.34 0.02) = 18.955% kept HA THR 95 - HD3 PRO 112 11.111% * 1.2826% (0.31 0.02 0.02) = 1.283% kept HA SER 69 - HD3 PRO 116 11.111% * 0.5732% (0.14 0.02 0.02) = 0.573% HA ILE 19 - HD3 PRO 112 11.111% * 0.5725% (0.14 0.02 0.02) = 0.572% HA THR 95 - HD3 PRO 86 11.111% * 0.3297% (0.08 0.02 0.16) = 0.330% HA SER 69 - HD3 PRO 112 11.111% * 0.2939% (0.07 0.02 0.02) = 0.294% HA ILE 19 - HD3 PRO 86 11.111% * 0.1472% (0.04 0.02 0.02) = 0.147% HA SER 69 - HD3 PRO 86 11.111% * 0.0756% (0.02 0.02 0.02) = 0.076% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 1288 (4.60, 3.80, 50.88 ppm): 8 chemical-shift based assignments, quality = 0.0486, support = 0.609, residual support = 1.3: T HD3 PRO 52 - HD3 PRO 112 12.500% * 81.6863% (0.05 10.00 0.71 1.57) = 81.686% kept T HD3 PRO 52 - HD3 PRO 116 12.500% * 14.5055% (0.03 10.00 0.19 0.15) = 14.506% kept HA HIS+ 6 - HD3 PRO 112 12.500% * 1.0096% (0.22 1.00 0.02 0.02) = 1.010% kept HA ASP- 25 - HD3 PRO 112 12.500% * 0.7186% (0.16 1.00 0.02 0.02) = 0.719% HA HIS+ 6 - HD3 PRO 116 12.500% * 0.6778% (0.15 1.00 0.02 0.02) = 0.678% HA LEU 9 - HD3 PRO 112 12.500% * 0.5504% (0.12 1.00 0.02 0.02) = 0.550% HA ASP- 25 - HD3 PRO 116 12.500% * 0.4824% (0.11 1.00 0.02 0.02) = 0.482% HA LEU 9 - HD3 PRO 116 12.500% * 0.3695% (0.08 1.00 0.02 0.02) = 0.370% Not enough quality. Peak unassigned. Peak 1296 (3.82, 3.81, 50.96 ppm): 2 diagonal assignments: HD3 PRO 116 - HD3 PRO 116 (0.42) kept HD3 PRO 112 - HD3 PRO 112 (0.21) kept Peak 1297 (3.80, 3.62, 50.82 ppm): 8 chemical-shift based assignments, quality = 0.129, support = 2.87, residual support = 6.1: O HD3 PRO 112 - HD2 PRO 112 12.500% * 95.3412% (0.13 10.0 2.96 6.32) = 95.341% kept HD3 PRO 52 - HD2 PRO 112 12.500% * 4.3323% (0.10 1.0 1.17 1.57) = 4.332% kept HB3 SER 41 - HD2 PRO 112 12.500% * 0.0825% (0.11 1.0 0.02 0.02) = 0.083% HA GLU- 45 - HD2 PRO 112 12.500% * 0.0791% (0.11 1.0 0.02 0.02) = 0.079% HA ILE 48 - HD2 PRO 112 12.500% * 0.0707% (0.10 1.0 0.02 0.02) = 0.071% HD3 PRO 116 - HD2 PRO 112 12.500% * 0.0371% (0.05 1.0 0.02 0.02) = 0.037% HA LYS+ 44 - HD2 PRO 112 12.500% * 0.0350% (0.05 1.0 0.02 0.02) = 0.035% HA2 GLY 92 - HD2 PRO 112 12.500% * 0.0220% (0.03 1.0 0.02 0.02) = 0.022% Peak 1300 (3.63, 3.80, 50.86 ppm): 6 chemical-shift based assignments, quality = 0.163, support = 2.29, residual support = 4.9: O T HD2 PRO 112 - HD3 PRO 112 16.667% * 71.3400% (0.17 10.0 10.00 2.96 6.32) = 71.340% kept T HD3 PRO 52 - HD3 PRO 112 16.667% * 24.2930% (0.16 1.0 10.00 0.71 1.57) = 24.293% kept T HD3 PRO 52 - HD3 PRO 116 16.667% * 3.8264% (0.10 1.0 10.00 0.19 0.15) = 3.826% kept T HD2 PRO 112 - HD3 PRO 116 16.667% * 0.4248% (0.10 1.0 10.00 0.02 0.02) = 0.425% HA ILE 48 - HD3 PRO 112 16.667% * 0.0725% (0.17 1.0 1.00 0.02 0.02) = 0.073% HA ILE 48 - HD3 PRO 116 16.667% * 0.0432% (0.10 1.0 1.00 0.02 0.02) = 0.043% Peak 1301 (3.63, 3.62, 50.84 ppm): 1 diagonal assignment: HD2 PRO 112 - HD2 PRO 112 (0.16) kept Peak 1306 (3.47, 3.46, 50.89 ppm): 1 diagonal assignment: HD3 PRO 31 - HD3 PRO 31 (0.21) kept Peak 1310 (2.31, 3.88, 51.09 ppm): 21 chemical-shift based assignments, quality = 0.168, support = 1.21, residual support = 5.07: O HB3 PRO 86 - HD2 PRO 86 4.762% * 44.7768% (0.21 10.0 1.27 5.56) = 44.777% kept O HB2 PRO 86 - HD2 PRO 86 4.762% * 27.7072% (0.13 10.0 1.27 5.56) = 27.707% kept O HB3 PRO 86 - HD3 PRO 86 4.762% * 11.4781% (0.05 10.0 1.27 5.56) = 11.478% kept O HB2 PRO 86 - HD3 PRO 86 4.762% * 7.1025% (0.03 10.0 1.27 5.56) = 7.102% kept HD3 PRO 52 - HD2 PRO 116 4.762% * 5.9327% (0.48 1.0 0.73 0.15) = 5.933% kept HD3 PRO 52 - HD2 PRO 86 4.762% * 1.4168% (0.12 1.0 0.69 0.02) = 1.417% kept HD3 PRO 52 - HD3 PRO 86 4.762% * 0.3632% (0.03 1.0 0.69 0.02) = 0.363% HB3 PRO 86 - HD2 PRO 116 4.762% * 0.2794% (0.82 1.0 0.02 0.02) = 0.279% HG3 GLU- 64 - HD2 PRO 116 4.762% * 0.2557% (0.75 1.0 0.02 0.02) = 0.256% HB2 PRO 86 - HD2 PRO 116 4.762% * 0.1729% (0.51 1.0 0.02 0.02) = 0.173% HA1 GLY 58 - HD2 PRO 116 4.762% * 0.1518% (0.45 1.0 0.02 0.02) = 0.152% HB2 TYR 83 - HD2 PRO 116 4.762% * 0.1388% (0.41 1.0 0.02 0.02) = 0.139% HG3 GLU- 64 - HD2 PRO 86 4.762% * 0.0646% (0.19 1.0 0.02 0.02) = 0.065% HB2 HIS+ 3 - HD2 PRO 116 4.762% * 0.0386% (0.11 1.0 0.02 0.02) = 0.039% HA1 GLY 58 - HD2 PRO 86 4.762% * 0.0384% (0.11 1.0 0.02 0.02) = 0.038% HB2 TYR 83 - HD2 PRO 86 4.762% * 0.0351% (0.10 1.0 0.02 0.02) = 0.035% HG3 GLU- 64 - HD3 PRO 86 4.762% * 0.0166% (0.05 1.0 0.02 0.02) = 0.017% HA1 GLY 58 - HD3 PRO 86 4.762% * 0.0098% (0.03 1.0 0.02 0.02) = 0.010% HB2 HIS+ 3 - HD2 PRO 86 4.762% * 0.0097% (0.03 1.0 0.02 0.02) = 0.010% HB2 TYR 83 - HD3 PRO 86 4.762% * 0.0090% (0.03 1.0 0.02 0.02) = 0.009% HB2 HIS+ 3 - HD3 PRO 86 4.762% * 0.0025% (0.01 1.0 0.02 0.02) = 0.002% Peak 1311 (2.30, 3.82, 51.00 ppm): 12 chemical-shift based assignments, quality = 0.261, support = 0.556, residual support = 1.16: T HD3 PRO 52 - HD3 PRO 112 8.333% * 71.5713% (0.25 10.00 0.71 1.57) = 71.571% kept T HD3 PRO 52 - HD3 PRO 116 8.333% * 24.9491% (0.33 10.00 0.19 0.15) = 24.949% kept HA1 GLY 58 - HD3 PRO 112 8.333% * 0.8261% (0.23 1.00 0.09 0.02) = 0.826% HG3 GLU- 64 - HD3 PRO 116 8.333% * 0.4697% (0.58 1.00 0.02 0.02) = 0.470% HB2 PRO 86 - HD3 PRO 116 8.333% * 0.4074% (0.51 1.00 0.02 0.02) = 0.407% HB3 PRO 86 - HD3 PRO 116 8.333% * 0.3761% (0.47 1.00 0.02 0.02) = 0.376% HG3 GLU- 64 - HD3 PRO 112 8.333% * 0.3564% (0.44 1.00 0.02 0.02) = 0.356% HB2 PRO 86 - HD3 PRO 112 8.333% * 0.3091% (0.38 1.00 0.02 0.02) = 0.309% HB3 PRO 86 - HD3 PRO 112 8.333% * 0.2854% (0.35 1.00 0.02 0.02) = 0.285% HA1 GLY 58 - HD3 PRO 116 8.333% * 0.2435% (0.30 1.00 0.02 0.02) = 0.244% HB2 TYR 83 - HD3 PRO 116 8.333% * 0.1171% (0.15 1.00 0.02 0.02) = 0.117% HB2 TYR 83 - HD3 PRO 112 8.333% * 0.0889% (0.11 1.00 0.02 0.02) = 0.089% Peak 1312 (2.02, 3.81, 50.97 ppm): 32 chemical-shift based assignments, quality = 0.408, support = 1.04, residual support = 4.11: O HB2 PRO 112 - HD3 PRO 112 3.125% * 33.7938% (0.43 10.0 1.00 1.27 6.32) = 33.794% kept O HG2 PRO 116 - HD3 PRO 116 3.125% * 28.8926% (0.46 10.0 1.00 1.00 0.55) = 28.893% kept O HB3 PRO 112 - HD3 PRO 112 3.125% * 26.8820% (0.43 10.0 1.00 1.00 6.32) = 26.882% kept T HD3 PRO 52 - HD3 PRO 112 3.125% * 6.9712% (0.16 1.0 10.00 0.71 1.57) = 6.971% kept T HD3 PRO 52 - HD3 PRO 116 3.125% * 1.9862% (0.17 1.0 10.00 0.19 0.15) = 1.986% kept T HG2 PRO 86 - HD3 PRO 116 3.125% * 0.4205% (0.34 1.0 10.00 0.02 0.02) = 0.421% T HG3 PRO 86 - HD3 PRO 116 3.125% * 0.1444% (0.12 1.0 10.00 0.02 0.02) = 0.144% HB3 PRO 112 - HD3 PRO 116 3.125% * 0.0579% (0.46 1.0 1.00 0.02 0.02) = 0.058% HB2 PRO 112 - HD3 PRO 116 3.125% * 0.0574% (0.46 1.0 1.00 0.02 0.02) = 0.057% HB2 LYS+ 44 - HD3 PRO 116 3.125% * 0.0548% (0.44 1.0 1.00 0.02 0.02) = 0.055% HG2 GLU- 64 - HD3 PRO 116 3.125% * 0.0548% (0.44 1.0 1.00 0.02 0.02) = 0.055% HG2 PRO 116 - HD3 PRO 112 3.125% * 0.0536% (0.43 1.0 1.00 0.02 0.02) = 0.054% HG2 GLU- 64 - HD3 PRO 112 3.125% * 0.0509% (0.41 1.0 1.00 0.02 0.02) = 0.051% HB2 LYS+ 44 - HD3 PRO 112 3.125% * 0.0509% (0.41 1.0 1.00 0.02 0.02) = 0.051% HB VAL 105 - HD3 PRO 116 3.125% * 0.0484% (0.39 1.0 1.00 0.02 0.02) = 0.048% HB2 HIS+ 14 - HD3 PRO 116 3.125% * 0.0464% (0.37 1.0 1.00 0.02 0.23) = 0.046% HB VAL 105 - HD3 PRO 112 3.125% * 0.0449% (0.36 1.0 1.00 0.02 0.02) = 0.045% HB3 GLU- 45 - HD3 PRO 116 3.125% * 0.0443% (0.35 1.0 1.00 0.02 0.02) = 0.044% HB2 HIS+ 14 - HD3 PRO 112 3.125% * 0.0431% (0.34 1.0 1.00 0.02 0.02) = 0.043% HB3 GLU- 45 - HD3 PRO 112 3.125% * 0.0411% (0.33 1.0 1.00 0.02 0.02) = 0.041% HG2 PRO 86 - HD3 PRO 112 3.125% * 0.0390% (0.31 1.0 1.00 0.02 0.02) = 0.039% HB3 GLU- 107 - HD3 PRO 116 3.125% * 0.0351% (0.28 1.0 1.00 0.02 0.02) = 0.035% HB3 GLU- 107 - HD3 PRO 112 3.125% * 0.0326% (0.26 1.0 1.00 0.02 0.02) = 0.033% HB3 LYS+ 110 - HD3 PRO 116 3.125% * 0.0260% (0.21 1.0 1.00 0.02 0.02) = 0.026% HB3 LYS+ 110 - HD3 PRO 112 3.125% * 0.0241% (0.19 1.0 1.00 0.02 0.02) = 0.024% HB3 GLU- 75 - HD3 PRO 116 3.125% * 0.0231% (0.18 1.0 1.00 0.02 0.02) = 0.023% HB3 GLU- 75 - HD3 PRO 112 3.125% * 0.0214% (0.17 1.0 1.00 0.02 0.02) = 0.021% HB VAL 62 - HD3 PRO 116 3.125% * 0.0161% (0.13 1.0 1.00 0.02 0.02) = 0.016% HB VAL 62 - HD3 PRO 112 3.125% * 0.0149% (0.12 1.0 1.00 0.02 0.02) = 0.015% HG3 PRO 86 - HD3 PRO 112 3.125% * 0.0134% (0.11 1.0 1.00 0.02 0.02) = 0.013% HB3 GLU- 10 - HD3 PRO 116 3.125% * 0.0078% (0.06 1.0 1.00 0.02 0.02) = 0.008% HB3 GLU- 10 - HD3 PRO 112 3.125% * 0.0073% (0.06 1.0 1.00 0.02 0.02) = 0.007% Peak 1313 (1.99, 3.62, 50.80 ppm): 12 chemical-shift based assignments, quality = 0.0766, support = 3.22, residual support = 28.9: T HD3 PRO 52 - HD2 PRO 104 8.333% * 59.5124% (0.07 1.0 10.00 4.63 47.43) = 59.512% kept O HG3 PRO 104 - HD2 PRO 104 8.333% * 38.4866% (0.08 10.0 1.00 1.21 1.63) = 38.487% kept HB VAL 105 - HD2 PRO 104 8.333% * 1.3048% (0.14 1.0 1.00 0.24 2.81) = 1.305% kept HB2 LYS+ 108 - HD2 PRO 104 8.333% * 0.1475% (0.18 1.0 1.00 0.02 0.02) = 0.148% HG2 PRO 86 - HD2 PRO 104 8.333% * 0.1300% (0.16 1.0 1.00 0.02 0.02) = 0.130% HB2 HIS+ 14 - HD2 PRO 104 8.333% * 0.1168% (0.15 1.0 1.00 0.02 0.02) = 0.117% HG2 GLU- 64 - HD2 PRO 104 8.333% * 0.0828% (0.10 1.0 1.00 0.02 0.02) = 0.083% HG2 PRO 116 - HD2 PRO 104 8.333% * 0.0580% (0.07 1.0 1.00 0.02 0.02) = 0.058% HB3 PRO 112 - HD2 PRO 104 8.333% * 0.0525% (0.07 1.0 1.00 0.02 0.02) = 0.052% HB2 PRO 112 - HD2 PRO 104 8.333% * 0.0424% (0.05 1.0 1.00 0.02 0.02) = 0.042% HB3 GLU- 75 - HD2 PRO 104 8.333% * 0.0364% (0.05 1.0 1.00 0.02 0.02) = 0.036% HB2 LYS+ 44 - HD2 PRO 104 8.333% * 0.0298% (0.04 1.0 1.00 0.02 0.02) = 0.030% 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 = 0.314, support = 1.77, residual support = 10.8: O HG3 PRO 31 - HD3 PRO 31 8.333% * 80.8934% (0.36 10.0 1.00 1.93 12.86) = 80.893% kept T HD3 PRO 52 - HD3 PRO 31 8.333% * 18.4348% (0.14 1.0 10.00 1.12 2.11) = 18.435% kept HB VAL 13 - HD3 PRO 31 8.333% * 0.1002% (0.43 1.0 1.00 0.02 0.02) = 0.100% HG3 PRO 116 - HD3 PRO 31 8.333% * 0.1000% (0.43 1.0 1.00 0.02 0.02) = 0.100% HB VAL 122 - HD3 PRO 31 8.333% * 0.0993% (0.42 1.0 1.00 0.02 0.02) = 0.099% HB3 GLU- 109 - HD3 PRO 31 8.333% * 0.0982% (0.42 1.0 1.00 0.02 0.02) = 0.098% HB3 LYS+ 55 - HD3 PRO 31 8.333% * 0.0766% (0.33 1.0 1.00 0.02 0.02) = 0.077% HG3 PRO 104 - HD3 PRO 31 8.333% * 0.0567% (0.24 1.0 1.00 0.02 0.02) = 0.057% HB2 GLU- 75 - HD3 PRO 31 8.333% * 0.0567% (0.24 1.0 1.00 0.02 0.02) = 0.057% HG2 PRO 112 - HD3 PRO 31 8.333% * 0.0376% (0.16 1.0 1.00 0.02 0.02) = 0.038% HB2 PRO 116 - HD3 PRO 31 8.333% * 0.0309% (0.13 1.0 1.00 0.02 0.02) = 0.031% HB2 LYS+ 108 - HD3 PRO 31 8.333% * 0.0155% (0.07 1.0 1.00 0.02 0.02) = 0.015% Peak 1316 (1.78, 3.58, 50.95 ppm): 36 chemical-shift based assignments, quality = 0.366, support = 2.34, residual support = 14.6: O HG2 PRO 31 - HD2 PRO 31 2.778% * 91.9399% (0.39 10.0 2.25 12.86) = 91.940% kept HD3 PRO 52 - HD2 PRO 104 2.778% * 5.8664% (0.11 1.0 4.63 47.43) = 5.866% kept HB3 PRO 116 - HD2 PRO 104 2.778% * 0.1084% (0.46 1.0 0.02 0.02) = 0.108% HG2 PRO 31 - HD2 PRO 104 2.778% * 0.1081% (0.46 1.0 0.02 0.02) = 0.108% HB3 LYS+ 63 - HD2 PRO 104 2.778% * 0.1025% (0.44 1.0 0.02 0.02) = 0.103% HD2 LYS+ 110 - HD2 PRO 104 2.778% * 0.1000% (0.43 1.0 0.02 0.02) = 0.100% HB3 PRO 116 - HD2 PRO 31 2.778% * 0.0921% (0.39 1.0 0.02 0.02) = 0.092% HB3 HIS+ 7 - HD2 PRO 104 2.778% * 0.0905% (0.39 1.0 0.02 0.02) = 0.091% HB3 LYS+ 63 - HD2 PRO 31 2.778% * 0.0872% (0.37 1.0 0.02 0.02) = 0.087% HB3 LYS+ 113 - HD2 PRO 104 2.778% * 0.0868% (0.37 1.0 0.02 0.02) = 0.087% HB2 LYS+ 117 - HD2 PRO 104 2.778% * 0.0868% (0.37 1.0 0.02 0.02) = 0.087% HD2 LYS+ 110 - HD2 PRO 31 2.778% * 0.0851% (0.36 1.0 0.02 0.02) = 0.085% HB3 LYS+ 108 - HD2 PRO 104 2.778% * 0.0828% (0.35 1.0 0.02 0.02) = 0.083% HB3 ARG+ 53 - HD2 PRO 104 2.778% * 0.0828% (0.35 1.0 0.02 0.02) = 0.083% HG2 LYS+ 108 - HD2 PRO 104 2.778% * 0.0787% (0.33 1.0 0.02 0.02) = 0.079% HB3 LYS+ 117 - HD2 PRO 104 2.778% * 0.0787% (0.33 1.0 0.02 0.02) = 0.079% HB3 HIS+ 7 - HD2 PRO 31 2.778% * 0.0770% (0.33 1.0 0.02 0.02) = 0.077% HB2 LYS+ 117 - HD2 PRO 31 2.778% * 0.0738% (0.31 1.0 0.02 0.02) = 0.074% HB3 LYS+ 113 - HD2 PRO 31 2.778% * 0.0738% (0.31 1.0 0.02 0.02) = 0.074% HB3 LYS+ 108 - HD2 PRO 31 2.778% * 0.0704% (0.30 1.0 0.02 0.02) = 0.070% HB3 ARG+ 53 - HD2 PRO 31 2.778% * 0.0704% (0.30 1.0 0.02 0.02) = 0.070% HB3 LYS+ 117 - HD2 PRO 31 2.778% * 0.0669% (0.28 1.0 0.02 0.02) = 0.067% HG2 LYS+ 108 - HD2 PRO 31 2.778% * 0.0669% (0.28 1.0 0.02 0.02) = 0.067% HB3 LYS+ 44 - HD2 PRO 104 2.778% * 0.0657% (0.28 1.0 0.02 0.02) = 0.066% HB3 LYS+ 111 - HD2 PRO 104 2.778% * 0.0657% (0.28 1.0 0.02 0.02) = 0.066% HB3 LYS+ 111 - HD2 PRO 31 2.778% * 0.0559% (0.24 1.0 0.02 0.02) = 0.056% HB3 LYS+ 44 - HD2 PRO 31 2.778% * 0.0559% (0.24 1.0 0.02 0.02) = 0.056% HB2 ARG+ 84 - HD2 PRO 104 2.778% * 0.0241% (0.10 1.0 0.02 0.02) = 0.024% HD3 PRO 52 - HD2 PRO 31 2.778% * 0.0215% (0.09 1.0 0.02 2.11) = 0.022% HB2 GLU- 109 - HD2 PRO 104 2.778% * 0.0214% (0.09 1.0 0.02 0.02) = 0.021% HB2 HIS+ 7 - HD2 PRO 104 2.778% * 0.0214% (0.09 1.0 0.02 0.02) = 0.021% HB2 ARG+ 84 - HD2 PRO 31 2.778% * 0.0205% (0.09 1.0 0.02 0.02) = 0.021% HB VAL 94 - HD2 PRO 104 2.778% * 0.0190% (0.08 1.0 0.02 0.89) = 0.019% HB2 GLU- 109 - HD2 PRO 31 2.778% * 0.0182% (0.08 1.0 0.02 0.02) = 0.018% HB2 HIS+ 7 - HD2 PRO 31 2.778% * 0.0182% (0.08 1.0 0.02 0.02) = 0.018% HB VAL 94 - HD2 PRO 31 2.778% * 0.0161% (0.07 1.0 0.02 0.02) = 0.016% Peak 1317 (1.78, 3.46, 50.99 ppm): 17 chemical-shift based assignments, quality = 0.423, support = 2.76, residual support = 12.6: O HG2 PRO 31 - HD3 PRO 31 5.882% * 97.5663% (0.43 10.0 2.81 12.86) = 97.566% kept HD3 PRO 52 - HD3 PRO 31 5.882% * 1.4561% (0.11 1.0 1.12 2.11) = 1.456% kept HB3 ARG+ 53 - HD3 PRO 31 5.882% * 0.1085% (0.48 1.0 0.02 0.02) = 0.109% HG2 LYS+ 108 - HD3 PRO 31 5.882% * 0.1064% (0.47 1.0 0.02 0.02) = 0.106% HB3 PRO 116 - HD3 PRO 31 5.882% * 0.1009% (0.45 1.0 0.02 0.02) = 0.101% HB3 LYS+ 63 - HD3 PRO 31 5.882% * 0.0817% (0.36 1.0 0.02 0.02) = 0.082% HD2 LYS+ 110 - HD3 PRO 31 5.882% * 0.0773% (0.34 1.0 0.02 0.02) = 0.077% HB3 HIS+ 7 - HD3 PRO 31 5.882% * 0.0637% (0.28 1.0 0.02 0.02) = 0.064% HB2 LYS+ 117 - HD3 PRO 31 5.882% * 0.0592% (0.26 1.0 0.02 0.02) = 0.059% HB3 LYS+ 113 - HD3 PRO 31 5.882% * 0.0592% (0.26 1.0 0.02 0.02) = 0.059% HB3 LYS+ 108 - HD3 PRO 31 5.882% * 0.0547% (0.24 1.0 0.02 0.02) = 0.055% HB2 ARG+ 84 - HD3 PRO 31 5.882% * 0.0504% (0.22 1.0 0.02 0.02) = 0.050% HB3 LYS+ 117 - HD3 PRO 31 5.882% * 0.0504% (0.22 1.0 0.02 0.02) = 0.050% HB2 HIS+ 7 - HD3 PRO 31 5.882% * 0.0462% (0.20 1.0 0.02 0.02) = 0.046% HB VAL 94 - HD3 PRO 31 5.882% * 0.0422% (0.19 1.0 0.02 0.02) = 0.042% HB3 LYS+ 44 - HD3 PRO 31 5.882% * 0.0384% (0.17 1.0 0.02 0.02) = 0.038% HB3 LYS+ 111 - HD3 PRO 31 5.882% * 0.0384% (0.17 1.0 0.02 0.02) = 0.038% Peak 1320 (4.55, 3.75, 50.58 ppm): 7 chemical-shift based assignments, quality = 0.196, support = 4.38, residual support = 43.4: T HD3 PRO 52 - HD3 PRO 104 14.286% * 91.2790% (0.20 10.00 4.64 47.43) = 91.279% kept HA VAL 73 - HD3 PRO 104 14.286% * 7.3673% (0.17 1.00 1.91 0.96) = 7.367% kept HA LEU 17 - HD3 PRO 104 14.286% * 0.3700% (0.81 1.00 0.02 0.02) = 0.370% HA THR 79 - HD3 PRO 104 14.286% * 0.3676% (0.81 1.00 0.02 0.02) = 0.368% HA GLU- 10 - HD3 PRO 104 14.286% * 0.3326% (0.73 1.00 0.02 0.02) = 0.333% HA LYS+ 78 - HD3 PRO 104 14.286% * 0.1805% (0.40 1.00 0.02 0.02) = 0.181% HA LYS+ 72 - HD3 PRO 104 14.286% * 0.1031% (0.23 1.00 0.02 0.02) = 0.103% Peak 1321 (4.57, 3.61, 50.61 ppm): 8 chemical-shift based assignments, quality = 0.0765, support = 4.44, residual support = 44.4: T HD3 PRO 52 - HD2 PRO 104 12.500% * 93.4421% (0.08 10.00 4.63 47.43) = 93.442% kept HA VAL 73 - HD2 PRO 104 12.500% * 5.4017% (0.05 1.00 2.01 0.96) = 5.402% kept HA LYS+ 72 - HD2 PRO 104 12.500% * 0.3972% (0.34 1.00 0.02 0.02) = 0.397% HA LEU 9 - HD2 PRO 104 12.500% * 0.2415% (0.20 1.00 0.02 0.02) = 0.241% HA ASP- 25 - HD2 PRO 104 12.500% * 0.1785% (0.15 1.00 0.02 0.02) = 0.178% HA THR 79 - HD2 PRO 104 12.500% * 0.1494% (0.13 1.00 0.02 0.02) = 0.149% HA LEU 17 - HD2 PRO 104 12.500% * 0.1358% (0.12 1.00 0.02 0.02) = 0.136% HA GLU- 10 - HD2 PRO 104 12.500% * 0.0539% (0.05 1.00 0.02 0.02) = 0.054% Peak 1325 (3.62, 3.75, 50.58 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 4.63, residual support = 47.3: T HD3 PRO 52 - HD3 PRO 104 33.333% * 99.7873% (0.66 10.00 4.64 47.43) = 99.787% kept HD2 PRO 112 - HD3 PRO 104 33.333% * 0.1114% (0.74 1.00 0.02 0.02) = 0.111% HA ILE 48 - HD3 PRO 104 33.333% * 0.1013% (0.67 1.00 0.02 0.02) = 0.101% Peak 1326 (1.96, 3.75, 50.63 ppm): 12 chemical-shift based assignments, quality = 0.405, support = 2.92, residual support = 25.9: T HD3 PRO 52 - HD3 PRO 104 8.333% * 53.0200% (0.31 1.0 10.00 4.64 47.43) = 53.020% kept O HG3 PRO 104 - HD3 PRO 104 8.333% * 45.8505% (0.53 10.0 1.00 1.00 1.63) = 45.851% kept HB VAL 13 - HD3 PRO 104 8.333% * 0.1620% (0.93 1.0 1.00 0.02 0.02) = 0.162% HG3 PRO 116 - HD3 PRO 104 8.333% * 0.1616% (0.93 1.0 1.00 0.02 0.02) = 0.162% HB VAL 122 - HD3 PRO 104 8.333% * 0.1605% (0.93 1.0 1.00 0.02 0.02) = 0.161% HB3 GLU- 109 - HD3 PRO 104 8.333% * 0.1588% (0.92 1.0 1.00 0.02 0.02) = 0.159% HG3 PRO 31 - HD3 PRO 104 8.333% * 0.1353% (0.78 1.0 1.00 0.02 0.02) = 0.135% HB3 LYS+ 55 - HD3 PRO 104 8.333% * 0.1238% (0.71 1.0 1.00 0.02 0.02) = 0.124% HB2 GLU- 75 - HD3 PRO 104 8.333% * 0.0917% (0.53 1.0 1.00 0.02 0.02) = 0.092% HG2 PRO 112 - HD3 PRO 104 8.333% * 0.0608% (0.35 1.0 1.00 0.02 0.02) = 0.061% HB2 PRO 116 - HD3 PRO 104 8.333% * 0.0500% (0.29 1.0 1.00 0.02 0.02) = 0.050% HB2 LYS+ 108 - HD3 PRO 104 8.333% * 0.0250% (0.14 1.0 1.00 0.02 0.02) = 0.025% Peak 1327 (1.31, 3.75, 50.60 ppm): 6 chemical-shift based assignments, quality = 0.829, support = 1.74, residual support = 4.27: T QB ALA 103 - HD3 PRO 104 16.667% * 97.8247% (0.84 10.00 1.76 4.36) = 97.825% kept HG LEU 74 - HD3 PRO 104 16.667% * 2.0128% (0.56 1.00 0.54 0.46) = 2.013% kept QG2 THR 46 - HD3 PRO 104 16.667% * 0.0672% (0.51 1.00 0.02 0.02) = 0.067% HB2 LYS+ 55 - HD3 PRO 104 16.667% * 0.0416% (0.31 1.00 0.02 0.02) = 0.042% QB ALA 11 - HD3 PRO 104 16.667% * 0.0342% (0.26 1.00 0.02 0.02) = 0.034% HB2 LEU 17 - HD3 PRO 104 16.667% * 0.0194% (0.15 1.00 0.02 0.02) = 0.019% Peak 1328 (1.32, 3.60, 50.59 ppm): 6 chemical-shift based assignments, quality = 0.51, support = 1.12, residual support = 4.25: T QB ALA 103 - HD2 PRO 104 16.667% * 97.3039% (0.52 10.00 1.14 4.36) = 97.304% kept HG LEU 74 - HD2 PRO 104 16.667% * 2.4493% (0.34 1.00 0.43 0.46) = 2.449% kept QG2 THR 46 - HD2 PRO 104 16.667% * 0.0966% (0.29 1.00 0.02 0.02) = 0.097% QB ALA 11 - HD2 PRO 104 16.667% * 0.0582% (0.18 1.00 0.02 0.02) = 0.058% HB2 LYS+ 55 - HD2 PRO 104 16.667% * 0.0582% (0.18 1.00 0.02 0.02) = 0.058% HB2 LEU 17 - HD2 PRO 104 16.667% * 0.0338% (0.10 1.00 0.02 0.02) = 0.034% 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): 9 chemical-shift based assignments, quality = 0.283, support = 1.19, residual support = 2.95: HD3 PRO 52 - HD3 PRO 59 11.111% * 89.1039% (0.28 1.33 3.31) = 89.104% kept HA GLU- 45 - HD3 PRO 59 11.111% * 1.7194% (0.36 0.02 0.02) = 1.719% kept HB3 SER 41 - HD3 PRO 59 11.111% * 1.6779% (0.35 0.02 0.02) = 1.678% kept HD3 PRO 116 - HD3 PRO 59 11.111% * 1.6779% (0.35 0.02 0.02) = 1.678% kept HA2 GLY 92 - HD3 PRO 59 11.111% * 1.3891% (0.29 0.02 0.02) = 1.389% kept HD3 PRO 112 - HD3 PRO 59 11.111% * 1.3891% (0.29 0.02 0.02) = 1.389% kept HA ILE 48 - HD3 PRO 59 11.111% * 1.1828% (0.25 0.02 0.02) = 1.183% kept HA VAL 13 - HD3 PRO 59 11.111% * 1.1024% (0.23 0.02 0.02) = 1.102% kept HA LYS+ 44 - HD3 PRO 59 11.111% * 0.7576% (0.16 0.02 0.02) = 0.758% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1365 (1.21, 1.47, 46.80 ppm): 3 chemical-shift based assignments, quality = 0.754, support = 3.81, residual support = 18.8: HG LEU 74 - HB3 LEU 67 33.333% * 74.2130% (0.82 4.56 21.97) = 74.213% kept HB ILE 68 - HB3 LEU 67 33.333% * 13.7600% (0.28 2.52 17.92) = 13.760% kept HD2 LYS+ 111 - HB3 LEU 67 33.333% * 12.0270% (0.88 0.69 0.42) = 12.027% kept Peak 1366 (1.21, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1367 (0.85, 1.21, 46.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1368 (0.80, 1.47, 46.84 ppm): 10 chemical-shift based assignments, quality = 0.6, support = 3.49, residual support = 23.0: O QD2 LEU 67 - HB3 LEU 67 10.000% * 73.3500% (0.72 10.0 1.00 3.18 23.72) = 73.350% kept T HG LEU 74 - HB3 LEU 67 10.000% * 25.3435% (0.25 1.0 10.00 4.56 21.97) = 25.343% kept HG3 LYS+ 111 - HB3 LEU 67 10.000% * 1.0122% (0.61 1.0 1.00 0.33 0.42) = 1.012% kept QB ALA 93 - HB3 LEU 67 10.000% * 0.0829% (0.82 1.0 1.00 0.02 0.02) = 0.083% QD2 LEU 90 - HB3 LEU 67 10.000% * 0.0513% (0.51 1.0 1.00 0.02 0.02) = 0.051% QD1 ILE 100 - HB3 LEU 67 10.000% * 0.0450% (0.44 1.0 1.00 0.02 0.02) = 0.045% QD2 LEU 17 - HB3 LEU 67 10.000% * 0.0412% (0.41 1.0 1.00 0.02 0.02) = 0.041% HG3 LYS+ 113 - HB3 LEU 67 10.000% * 0.0317% (0.31 1.0 1.00 0.02 0.02) = 0.032% QG1 VAL 94 - HB3 LEU 67 10.000% * 0.0235% (0.23 1.0 1.00 0.02 0.02) = 0.024% HG2 LYS+ 113 - HB3 LEU 67 10.000% * 0.0188% (0.19 1.0 1.00 0.02 0.02) = 0.019% 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): 8 chemical-shift based assignments, quality = 0.676, support = 1.98, residual support = 12.2: O T HA2 GLY 71 - HA1 GLY 71 12.500% * 99.1624% (0.68 10.0 10.00 2.00 12.29) = 99.162% kept T HD3 PRO 52 - HA1 GLY 71 12.500% * 0.4976% (0.34 1.0 10.00 0.02 0.02) = 0.498% HB2 SER 88 - HA1 GLY 71 12.500% * 0.0940% (0.65 1.0 1.00 0.02 0.02) = 0.094% HD2 PRO 59 - HA1 GLY 71 12.500% * 0.0917% (0.63 1.0 1.00 0.02 0.02) = 0.092% HA LYS+ 44 - HA1 GLY 71 12.500% * 0.0489% (0.34 1.0 1.00 0.02 0.02) = 0.049% HA ARG+ 53 - HA1 GLY 71 12.500% * 0.0484% (0.33 1.0 1.00 0.02 0.02) = 0.048% HB THR 106 - HA1 GLY 71 12.500% * 0.0373% (0.26 1.0 1.00 0.02 0.02) = 0.037% HA THR 46 - HA1 GLY 71 12.500% * 0.0197% (0.14 1.0 1.00 0.02 0.02) = 0.020% Peak 1372 (3.46, 4.14, 45.61 ppm): 8 chemical-shift based assignments, quality = 0.672, support = 1.97, residual support = 12.1: O T HA1 GLY 71 - HA2 GLY 71 12.500% * 98.7254% (0.68 10.0 10.00 2.00 12.29) = 98.725% kept T HD3 PRO 52 - HA2 GLY 71 12.500% * 0.9365% (0.65 1.0 10.00 0.02 0.02) = 0.936% HD3 PRO 31 - HA2 GLY 71 12.500% * 0.0976% (0.67 1.0 1.00 0.02 0.02) = 0.098% HB3 PRO 31 - HA2 GLY 71 12.500% * 0.0864% (0.60 1.0 1.00 0.02 0.02) = 0.086% HA VAL 80 - HA2 GLY 71 12.500% * 0.0798% (0.55 1.0 1.00 0.02 0.02) = 0.080% HA VAL 62 - HA2 GLY 71 12.500% * 0.0307% (0.21 1.0 1.00 0.02 0.56) = 0.031% HA ILE 48 - HA2 GLY 71 12.500% * 0.0262% (0.18 1.0 1.00 0.02 0.02) = 0.026% HA1 GLY 30 - HA2 GLY 71 12.500% * 0.0174% (0.12 1.0 1.00 0.02 0.02) = 0.017% Peak 1374 (8.98, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1375 (8.98, 1.35, 45.37 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 4.85, residual support = 45.8: O HN LEU 17 - HB2 LEU 17 50.000% * 99.9352% (0.33 10.0 4.85 45.79) = 99.935% kept HN MET 97 - HB2 LEU 17 50.000% * 0.0648% (0.21 1.0 0.02 0.02) = 0.065% Peak 1376 (8.46, 3.98, 45.56 ppm): 7 chemical-shift based assignments, quality = 0.401, support = 2.5, residual support = 8.96: O HN GLY 92 - HA1 GLY 92 14.286% * 99.5976% (0.40 10.0 2.51 8.99) = 99.598% kept HN LYS+ 113 - HA1 GLY 92 14.286% * 0.1138% (0.46 1.0 0.02 0.02) = 0.114% HN GLU- 107 - HA1 GLY 92 14.286% * 0.1138% (0.46 1.0 0.02 0.02) = 0.114% HN LEU 74 - HA1 GLY 92 14.286% * 0.0834% (0.34 1.0 0.02 0.02) = 0.083% HN GLU- 18 - HA1 GLY 92 14.286% * 0.0472% (0.19 1.0 0.02 0.02) = 0.047% HN GLU- 10 - HA1 GLY 92 14.286% * 0.0286% (0.12 1.0 0.02 0.02) = 0.029% HN ARG+ 53 - HA1 GLY 92 14.286% * 0.0155% (0.06 1.0 0.02 0.02) = 0.016% Peak 1377 (8.39, 4.13, 45.59 ppm): 3 chemical-shift based assignments, quality = 0.296, support = 3.05, residual support = 12.3: O HN GLY 71 - HA2 GLY 71 33.333% * 99.8623% (0.30 10.0 3.05 12.29) = 99.862% kept HN ALA 103 - HA2 GLY 71 33.333% * 0.0920% (0.27 1.0 0.02 0.02) = 0.092% HN LYS+ 108 - HA2 GLY 71 33.333% * 0.0457% (0.14 1.0 0.02 0.02) = 0.046% Peak 1378 (8.38, 3.46, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 3.12, residual support = 12.3: O HN GLY 71 - HA1 GLY 71 33.333% * 99.8560% (0.30 10.0 3.12 12.29) = 99.856% kept HN ALA 103 - HA1 GLY 71 33.333% * 0.0932% (0.28 1.0 0.02 0.02) = 0.093% HN LYS+ 108 - HA1 GLY 71 33.333% * 0.0508% (0.15 1.0 0.02 0.02) = 0.051% Peak 1379 (8.30, 2.39, 45.43 ppm): 8 chemical-shift based assignments, quality = 0.343, support = 3.01, residual support = 29.7: O HN ASP- 28 - HB3 ASP- 28 12.500% * 98.5488% (0.35 10.0 3.05 30.13) = 98.549% kept HN VAL 99 - HB3 ASP- 28 12.500% * 0.9729% (0.31 1.0 0.22 0.29) = 0.973% HN ALA 91 - HB3 ASP- 28 12.500% * 0.1357% (0.48 1.0 0.02 0.02) = 0.136% HN LEU 9 - HB3 ASP- 28 12.500% * 0.1310% (0.46 1.0 0.02 0.02) = 0.131% HN HIS+ 8 - HB3 ASP- 28 12.500% * 0.0932% (0.33 1.0 0.02 0.02) = 0.093% HN ASN 89 - HB3 ASP- 28 12.500% * 0.0463% (0.16 1.0 0.02 0.02) = 0.046% HN ASN 76 - HB3 ASP- 28 12.500% * 0.0419% (0.15 1.0 0.02 0.02) = 0.042% HN GLY 114 - HB3 ASP- 28 12.500% * 0.0302% (0.11 1.0 0.02 0.02) = 0.030% Peak 1380 (8.14, 4.36, 45.48 ppm): 10 chemical-shift based assignments, quality = 0.319, support = 2.48, residual support = 4.85: O HN GLY 26 - HA1 GLY 26 10.000% * 50.3229% (0.33 10.0 2.51 4.90) = 50.323% kept O HN GLY 26 - HA2 GLY 26 10.000% * 48.6529% (0.32 10.0 2.51 4.90) = 48.653% kept HE22 GLN 16 - HA1 GLY 26 10.000% * 0.6584% (0.17 1.0 0.50 1.01) = 0.658% HN SER 77 - HA1 GLY 26 10.000% * 0.1025% (0.67 1.0 0.02 0.02) = 0.102% HN SER 77 - HA2 GLY 26 10.000% * 0.0991% (0.64 1.0 0.02 0.02) = 0.099% HN SER 41 - HA1 GLY 26 10.000% * 0.0373% (0.24 1.0 0.02 0.02) = 0.037% HN SER 41 - HA2 GLY 26 10.000% * 0.0360% (0.23 1.0 0.02 0.02) = 0.036% HN SER 88 - HA1 GLY 26 10.000% * 0.0334% (0.22 1.0 0.02 0.02) = 0.033% HN SER 88 - HA2 GLY 26 10.000% * 0.0323% (0.21 1.0 0.02 0.02) = 0.032% HE22 GLN 16 - HA2 GLY 26 10.000% * 0.0252% (0.16 1.0 0.02 1.01) = 0.025% Peak 1381 (8.13, 3.53, 45.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1382 (5.98, 2.38, 45.39 ppm): 1 chemical-shift based assignment, quality = 0.317, support = 3.2, residual support = 30.1: O T HA ASP- 28 - HB3 ASP- 28 100.000% *100.0000% (0.32 10.0 10.00 3.20 30.13) = 100.000% kept Peak 1383 (5.98, 2.13, 45.42 ppm): 1 chemical-shift based assignment, quality = 0.393, support = 3.0, residual support = 30.1: O T HA ASP- 28 - HB2 ASP- 28 100.000% *100.0000% (0.39 10.0 10.00 3.00 30.13) = 100.000% kept Peak 1384 (4.55, 1.75, 45.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1385 (4.55, 1.35, 45.38 ppm): 8 chemical-shift based assignments, quality = 0.453, support = 4.98, residual support = 51.8: O HA LEU 17 - HB2 LEU 17 12.500% * 78.0302% (0.54 10.0 1.00 4.89 45.79) = 78.030% kept T HD3 PRO 52 - HB2 LEU 17 12.500% * 21.7361% (0.15 1.0 10.00 5.36 73.75) = 21.736% kept HA THR 79 - HB2 LEU 17 12.500% * 0.0807% (0.56 1.0 1.00 0.02 0.02) = 0.081% HA LYS+ 72 - HB2 LEU 17 12.500% * 0.0546% (0.38 1.0 1.00 0.02 0.02) = 0.055% HA GLU- 10 - HB2 LEU 17 12.500% * 0.0509% (0.35 1.0 1.00 0.02 0.02) = 0.051% HA LYS+ 78 - HB2 LEU 17 12.500% * 0.0178% (0.12 1.0 1.00 0.02 0.02) = 0.018% HA VAL 73 - HB2 LEU 17 12.500% * 0.0159% (0.11 1.0 1.00 0.02 0.11) = 0.016% HA LEU 9 - HB2 LEU 17 12.500% * 0.0139% (0.10 1.0 1.00 0.02 0.02) = 0.014% Peak 1386 (4.36, 4.36, 45.30 ppm): 2 diagonal assignments: HA1 GLY 26 - HA1 GLY 26 (0.87) kept HA2 GLY 26 - HA2 GLY 26 (0.84) kept Peak 1387 (4.13, 4.13, 45.48 ppm): 1 diagonal assignment: HA2 GLY 71 - HA2 GLY 71 (0.30) kept Peak 1388 (3.84, 3.83, 45.44 ppm): 1 diagonal assignment: HA2 GLY 92 - HA2 GLY 92 (0.14) kept Peak 1389 (3.54, 4.36, 45.29 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 1.78, residual support = 6.56: T HD3 PRO 52 - HA2 GLY 26 25.000% * 57.1656% (0.82 10.00 2.04 6.69) = 57.166% kept T HD3 PRO 52 - HA1 GLY 26 25.000% * 40.7387% (0.79 10.00 1.47 6.69) = 40.739% kept HA ILE 48 - HA2 GLY 26 25.000% * 1.0599% (0.48 1.00 0.63 0.42) = 1.060% kept HA ILE 48 - HA1 GLY 26 25.000% * 1.0358% (0.47 1.00 0.64 0.42) = 1.036% kept Peak 1390 (3.47, 3.46, 45.57 ppm): 1 diagonal assignment: HA1 GLY 71 - HA1 GLY 71 (0.53) kept Peak 1391 (2.38, 2.38, 45.42 ppm): 1 diagonal assignment: HB3 ASP- 28 - HB3 ASP- 28 (0.39) kept Peak 1392 (2.38, 2.13, 45.42 ppm): 4 chemical-shift based assignments, quality = 0.332, support = 2.96, residual support = 19.5: O T HB3 ASP- 28 - HB2 ASP- 28 25.000% * 59.6373% (0.38 10.0 10.00 3.20 30.13) = 59.637% kept T HD3 PRO 52 - HB2 ASP- 28 25.000% * 40.2873% (0.26 1.0 10.00 2.61 3.83) = 40.287% kept HA1 GLY 58 - HB2 ASP- 28 25.000% * 0.0440% (0.28 1.0 1.00 0.02 0.02) = 0.044% HG2 GLU- 18 - HB2 ASP- 28 25.000% * 0.0314% (0.20 1.0 1.00 0.02 0.02) = 0.031% Peak 1393 (2.13, 2.38, 45.41 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 3.08, residual support = 21.8: O T HB2 ASP- 28 - HB3 ASP- 28 10.000% * 68.4529% (0.40 10.0 10.00 3.20 30.13) = 68.453% kept T HD3 PRO 52 - HB3 ASP- 28 10.000% * 30.5264% (0.18 1.0 10.00 2.91 3.83) = 30.526% kept HB3 LYS+ 78 - HB3 ASP- 28 10.000% * 0.4170% (0.28 1.0 1.00 0.18 0.02) = 0.417% HB3 GLU- 75 - HB3 ASP- 28 10.000% * 0.4076% (0.32 1.0 1.00 0.15 0.02) = 0.408% HB VAL 47 - HB3 ASP- 28 10.000% * 0.0685% (0.40 1.0 1.00 0.02 0.02) = 0.068% HG3 GLN 102 - HB3 ASP- 28 10.000% * 0.0619% (0.36 1.0 1.00 0.02 0.02) = 0.062% HG3 GLU- 56 - HB3 ASP- 28 10.000% * 0.0213% (0.12 1.0 1.00 0.02 0.02) = 0.021% HB3 LEU 43 - HB3 ASP- 28 10.000% * 0.0192% (0.11 1.0 1.00 0.02 0.02) = 0.019% HA1 GLY 58 - HB3 ASP- 28 10.000% * 0.0158% (0.09 1.0 1.00 0.02 0.02) = 0.016% HG2 PRO 104 - HB3 ASP- 28 10.000% * 0.0093% (0.05 1.0 1.00 0.02 0.02) = 0.009% Peak 1394 (2.13, 2.13, 45.41 ppm): 1 diagonal assignment: HB2 ASP- 28 - HB2 ASP- 28 (0.39) kept Peak 1395 (1.75, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1396 (1.75, 1.36, 45.38 ppm): 8 chemical-shift based assignments, quality = 0.212, support = 3.46, residual support = 45.2: HD3 PRO 52 - HB2 LEU 17 12.500% * 61.2164% (0.13 5.36 73.75) = 61.216% kept HB3 GLU- 50 - HB2 LEU 17 12.500% * 20.1936% (0.33 0.68 0.17) = 20.194% kept HB VAL 94 - HB2 LEU 17 12.500% * 12.1829% (0.52 0.26 0.02) = 12.183% kept HB ILE 48 - HB2 LEU 17 12.500% * 2.4767% (0.10 0.27 0.02) = 2.477% kept HB3 ARG+ 53 - HB2 LEU 17 12.500% * 1.8140% (0.16 0.12 0.02) = 1.814% kept HB2 HIS+ 7 - HB2 LEU 17 12.500% * 0.9127% (0.50 0.02 0.02) = 0.913% HB2 ARG+ 84 - HB2 LEU 17 12.500% * 0.8789% (0.49 0.02 0.02) = 0.879% HG2 LYS+ 108 - HB2 LEU 17 12.500% * 0.3248% (0.18 0.02 0.02) = 0.325% Peak 1397 (1.59, 1.75, 45.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1398 (1.58, 1.36, 45.39 ppm): 14 chemical-shift based assignments, quality = 0.306, support = 4.67, residual support = 47.1: O HG LEU 17 - HB2 LEU 17 7.143% * 61.3758% (0.40 10.0 1.00 4.40 45.79) = 61.376% kept O HB3 LEU 17 - HB2 LEU 17 7.143% * 22.3294% (0.15 10.0 1.00 5.76 45.79) = 22.329% kept T HD3 PRO 52 - HB2 LEU 17 7.143% * 11.8587% (0.08 1.0 10.00 5.36 73.75) = 11.859% kept HB ILE 19 - HB2 LEU 17 7.143% * 4.0484% (0.42 1.0 1.00 1.26 0.63) = 4.048% kept HB2 PRO 31 - HB2 LEU 17 7.143% * 0.0787% (0.52 1.0 1.00 0.02 0.02) = 0.079% HB3 LYS+ 32 - HB2 LEU 17 7.143% * 0.0697% (0.46 1.0 1.00 0.02 0.42) = 0.070% HG3 LYS+ 60 - HB2 LEU 17 7.143% * 0.0671% (0.44 1.0 1.00 0.02 0.02) = 0.067% HD3 LYS+ 60 - HB2 LEU 17 7.143% * 0.0552% (0.36 1.0 1.00 0.02 0.02) = 0.055% HD3 LYS+ 32 - HB2 LEU 17 7.143% * 0.0301% (0.20 1.0 1.00 0.02 0.42) = 0.030% HB3 LEU 90 - HB2 LEU 17 7.143% * 0.0223% (0.15 1.0 1.00 0.02 1.54) = 0.022% HB3 LEU 9 - HB2 LEU 17 7.143% * 0.0223% (0.15 1.0 1.00 0.02 0.02) = 0.022% HG13 ILE 29 - HB2 LEU 17 7.143% * 0.0159% (0.10 1.0 1.00 0.02 4.32) = 0.016% HG3 LYS+ 110 - HB2 LEU 17 7.143% * 0.0141% (0.09 1.0 1.00 0.02 0.02) = 0.014% HG2 LYS+ 110 - HB2 LEU 17 7.143% * 0.0124% (0.08 1.0 1.00 0.02 0.02) = 0.012% Peak 1399 (1.36, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1400 (1.36, 1.36, 45.38 ppm): 1 diagonal assignment: HB2 LEU 17 - HB2 LEU 17 (0.31) kept Peak 1401 (0.93, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1402 (0.93, 1.36, 45.37 ppm): 18 chemical-shift based assignments, quality = 0.539, support = 3.79, residual support = 41.4: O QD1 LEU 17 - HB2 LEU 17 5.556% * 89.8367% (0.56 10.0 4.05 45.79) = 89.837% kept HG LEU 74 - HB2 LEU 17 5.556% * 6.3051% (0.38 1.0 2.06 1.53) = 6.305% kept HG12 ILE 29 - HB2 LEU 17 5.556% * 1.6804% (0.38 1.0 0.55 4.32) = 1.680% kept QG2 ILE 29 - HB2 LEU 17 5.556% * 1.5539% (0.31 1.0 0.62 4.32) = 1.554% kept QG1 VAL 105 - HB2 LEU 17 5.556% * 0.0877% (0.55 1.0 0.02 0.02) = 0.088% QG2 VAL 99 - HB2 LEU 17 5.556% * 0.0824% (0.51 1.0 0.02 0.02) = 0.082% HD3 LYS+ 120 - HB2 LEU 17 5.556% * 0.0793% (0.49 1.0 0.02 0.02) = 0.079% QG2 VAL 73 - HB2 LEU 17 5.556% * 0.0793% (0.49 1.0 0.02 0.11) = 0.079% QG2 VAL 62 - HB2 LEU 17 5.556% * 0.0576% (0.36 1.0 0.02 0.02) = 0.058% HG12 ILE 68 - HB2 LEU 17 5.556% * 0.0500% (0.31 1.0 0.02 0.02) = 0.050% HG3 LYS+ 63 - HB2 LEU 17 5.556% * 0.0390% (0.24 1.0 0.02 0.02) = 0.039% HG2 LYS+ 78 - HB2 LEU 17 5.556% * 0.0264% (0.16 1.0 0.02 0.02) = 0.026% HG13 ILE 68 - HB2 LEU 17 5.556% * 0.0264% (0.16 1.0 0.02 0.02) = 0.026% QG2 VAL 87 - HB2 LEU 17 5.556% * 0.0237% (0.15 1.0 0.02 0.02) = 0.024% QD1 LEU 67 - HB2 LEU 17 5.556% * 0.0211% (0.13 1.0 0.02 0.02) = 0.021% QD1 ILE 100 - HB2 LEU 17 5.556% * 0.0196% (0.12 1.0 0.02 0.02) = 0.020% QG1 VAL 47 - HB2 LEU 17 5.556% * 0.0166% (0.10 1.0 0.02 0.12) = 0.017% QG2 VAL 105 - HB2 LEU 17 5.556% * 0.0147% (0.09 1.0 0.02 0.02) = 0.015% Peak 1403 (0.84, 1.75, 45.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1404 (4.36, 3.53, 45.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1405 (3.91, 3.93, 45.15 ppm): 13 chemical-shift based assignments, quality = 0.294, support = 0.722, residual support = 0.102: T HB THR 96 - HA1 GLY 114 7.692% * 63.3926% (0.26 10.00 0.95 0.02) = 63.393% kept T HA LYS+ 44 - HA1 GLY 114 7.692% * 27.0642% (0.41 10.00 0.26 0.02) = 27.064% kept HD3 PRO 52 - HA1 GLY 114 7.692% * 6.0457% (0.33 1.00 0.71 1.37) = 6.046% kept HD2 PRO 116 - HA1 GLY 114 7.692% * 1.5935% (0.11 1.00 0.56 0.02) = 1.594% kept HD2 PRO 86 - HA1 GLY 114 7.692% * 0.9002% (0.14 1.00 0.25 0.02) = 0.900% HB2 SER 77 - HA1 GLY 114 7.692% * 0.2538% (0.49 1.00 0.02 0.02) = 0.254% HA THR 96 - HA1 GLY 114 7.692% * 0.2493% (0.48 1.00 0.02 0.02) = 0.249% HB3 SER 77 - HA1 GLY 114 7.692% * 0.1212% (0.23 1.00 0.02 0.02) = 0.121% HA LEU 74 - HA1 GLY 114 7.692% * 0.1140% (0.22 1.00 0.02 0.02) = 0.114% HB3 CYS 121 - HA1 GLY 114 7.692% * 0.0867% (0.17 1.00 0.02 0.02) = 0.087% HA ILE 48 - HA1 GLY 114 7.692% * 0.0709% (0.14 1.00 0.02 0.02) = 0.071% HA VAL 122 - HA1 GLY 114 7.692% * 0.0634% (0.12 1.00 0.02 0.02) = 0.063% HA VAL 125 - HA1 GLY 114 7.692% * 0.0445% (0.09 1.00 0.02 0.02) = 0.045% Peak 1406 (3.91, 3.88, 45.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1407 (2.95, 4.29, 45.18 ppm): 6 chemical-shift based assignments, quality = 0.0853, support = 1.03, residual support = 1.34: HD3 PRO 52 - HA2 GLY 114 16.667% * 97.1975% (0.09 1.06 1.37) = 97.197% kept HA1 GLY 58 - HA2 GLY 114 16.667% * 1.1281% (0.05 0.02 0.02) = 1.128% kept HG3 MET 97 - HA2 GLY 114 16.667% * 0.5305% (0.03 0.02 0.02) = 0.530% HE3 LYS+ 60 - HA2 GLY 114 16.667% * 0.4248% (0.02 0.02 0.02) = 0.425% HB2 PHE 21 - HA2 GLY 114 16.667% * 0.4248% (0.02 0.02 0.02) = 0.425% HE2 LYS+ 66 - HA2 GLY 114 16.667% * 0.2944% (0.01 0.02 0.02) = 0.294% Not enough quality. Peak unassigned. Peak 1408 (-0.01, 4.29, 45.18 ppm): 1 chemical-shift based assignment, quality = 0.0576, support = 0.02, residual support = 0.02: QG2 ILE 19 - HA2 GLY 114 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.35 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): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1419 (0.93, 3.17, 43.84 ppm): 54 chemical-shift based assignments, quality = 0.132, support = 3.5, residual support = 46.2: QD1 LEU 17 - HD3 PRO 52 1.852% * 16.1501% (0.17 5.32 73.75) = 16.150% kept HG LEU 74 - HD3 PRO 52 1.852% * 15.3808% (0.12 7.11 147.26) = 15.381% kept QG2 VAL 73 - HD3 PRO 52 1.852% * 8.7702% (0.17 2.89 10.98) = 8.770% kept QG1 VAL 105 - HD3 PRO 52 1.852% * 8.1838% (0.16 2.79 15.14) = 8.184% kept HD3 LYS+ 120 - HD3 PRO 52 1.852% * 6.1578% (0.17 2.03 9.87) = 6.158% kept QG2 VAL 99 - HD3 PRO 52 1.852% * 5.7915% (0.18 1.85 3.23) = 5.791% kept HG12 ILE 29 - HD3 PRO 52 1.852% * 5.7484% (0.11 3.00 34.15) = 5.748% kept HG13 ILE 68 - HD3 PRO 52 1.852% * 4.1639% (0.06 3.60 49.85) = 4.164% kept QG2 ILE 29 - HD3 PRO 52 1.852% * 4.0489% (0.09 2.67 34.15) = 4.049% kept HG12 ILE 68 - HD3 PRO 52 1.852% * 3.9593% (0.09 2.61 49.85) = 3.959% kept HG LEU 74 - HD3 ARG+ 84 1.852% * 3.0513% (0.35 0.49 0.17) = 3.051% kept QD1 LEU 67 - HD3 PRO 52 1.852% * 3.0028% (0.05 3.19 17.22) = 3.003% kept QG2 VAL 62 - HD3 PRO 52 1.852% * 2.3761% (0.10 1.33 9.00) = 2.376% kept HG LEU 74 - HD2 ARG+ 53 1.852% * 2.0075% (0.16 0.70 0.02) = 2.008% kept QG2 VAL 105 - HD3 PRO 52 1.852% * 1.9514% (0.04 2.91 15.14) = 1.951% kept HG2 LYS+ 78 - HD3 PRO 52 1.852% * 1.7875% (0.06 1.55 2.50) = 1.787% kept QG1 VAL 47 - HD3 PRO 52 1.852% * 1.5580% (0.04 2.07 4.29) = 1.558% kept QD1 ILE 100 - HD3 PRO 52 1.852% * 1.3051% (0.04 1.72 10.33) = 1.305% kept HG3 LYS+ 63 - HD3 PRO 52 1.852% * 0.9040% (0.06 0.78 0.02) = 0.904% QG2 VAL 87 - HD3 PRO 52 1.852% * 0.8788% (0.06 0.84 1.00) = 0.879% QG2 VAL 99 - HD2 ARG+ 53 1.852% * 0.4346% (0.23 0.10 0.02) = 0.435% QG2 VAL 99 - HD3 ARG+ 84 1.852% * 0.1785% (0.50 0.02 0.02) = 0.179% QG2 VAL 73 - HD3 ARG+ 84 1.852% * 0.1734% (0.49 0.02 0.02) = 0.173% HD3 LYS+ 120 - HD3 ARG+ 84 1.852% * 0.1734% (0.49 0.02 0.02) = 0.173% QD1 LEU 17 - HD3 ARG+ 84 1.852% * 0.1734% (0.49 0.02 0.02) = 0.173% QG1 VAL 105 - HD3 ARG+ 84 1.852% * 0.1677% (0.47 0.02 0.02) = 0.168% HG12 ILE 29 - HD3 ARG+ 84 1.852% * 0.1095% (0.31 0.02 0.02) = 0.109% QG2 VAL 62 - HD3 ARG+ 84 1.852% * 0.1017% (0.29 0.02 0.02) = 0.102% HG12 ILE 68 - HD3 ARG+ 84 1.852% * 0.0867% (0.24 0.02 0.02) = 0.087% QG2 ILE 29 - HD3 ARG+ 84 1.852% * 0.0867% (0.24 0.02 0.02) = 0.087% QD1 LEU 17 - HD2 ARG+ 53 1.852% * 0.0806% (0.23 0.02 0.02) = 0.081% QG2 VAL 73 - HD2 ARG+ 53 1.852% * 0.0806% (0.23 0.02 0.02) = 0.081% HD3 LYS+ 120 - HD2 ARG+ 53 1.852% * 0.0806% (0.23 0.02 0.02) = 0.081% QG1 VAL 105 - HD2 ARG+ 53 1.852% * 0.0779% (0.22 0.02 0.02) = 0.078% HG3 LYS+ 63 - HD3 ARG+ 84 1.852% * 0.0660% (0.18 0.02 0.02) = 0.066% HG2 LYS+ 78 - HD3 ARG+ 84 1.852% * 0.0660% (0.18 0.02 0.02) = 0.066% HG13 ILE 68 - HD3 ARG+ 84 1.852% * 0.0660% (0.18 0.02 0.02) = 0.066% QG2 VAL 87 - HD3 ARG+ 84 1.852% * 0.0597% (0.17 0.02 0.02) = 0.060% QD1 LEU 67 - HD3 ARG+ 84 1.852% * 0.0538% (0.15 0.02 0.12) = 0.054% HG12 ILE 29 - HD2 ARG+ 53 1.852% * 0.0509% (0.14 0.02 0.02) = 0.051% QG2 VAL 62 - HD2 ARG+ 53 1.852% * 0.0473% (0.13 0.02 0.02) = 0.047% QD1 ILE 100 - HD3 ARG+ 84 1.852% * 0.0433% (0.12 0.02 0.02) = 0.043% QG1 VAL 47 - HD3 ARG+ 84 1.852% * 0.0431% (0.12 0.02 0.02) = 0.043% HG12 ILE 68 - HD2 ARG+ 53 1.852% * 0.0403% (0.11 0.02 0.02) = 0.040% QG2 ILE 29 - HD2 ARG+ 53 1.852% * 0.0403% (0.11 0.02 0.02) = 0.040% QG2 VAL 105 - HD3 ARG+ 84 1.852% * 0.0383% (0.11 0.02 0.02) = 0.038% HG3 LYS+ 63 - HD2 ARG+ 53 1.852% * 0.0307% (0.09 0.02 0.02) = 0.031% HG13 ILE 68 - HD2 ARG+ 53 1.852% * 0.0307% (0.09 0.02 0.02) = 0.031% HG2 LYS+ 78 - HD2 ARG+ 53 1.852% * 0.0307% (0.09 0.02 0.02) = 0.031% QG2 VAL 87 - HD2 ARG+ 53 1.852% * 0.0277% (0.08 0.02 0.02) = 0.028% QD1 LEU 67 - HD2 ARG+ 53 1.852% * 0.0250% (0.07 0.02 0.02) = 0.025% QD1 ILE 100 - HD2 ARG+ 53 1.852% * 0.0201% (0.06 0.02 0.02) = 0.020% QG1 VAL 47 - HD2 ARG+ 53 1.852% * 0.0200% (0.06 0.02 0.02) = 0.020% QG2 VAL 105 - HD2 ARG+ 53 1.852% * 0.0178% (0.05 0.02 0.02) = 0.018% Peak 1423 (3.77, 3.77, 43.58 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 1432 (3.28, 3.28, 43.41 ppm): 2 diagonal assignments: HD3 ARG+ 53 - HD3 ARG+ 53 (0.76) kept HD3 PRO 52 - HD3 PRO 52 (0.23) kept Peak 1438 (3.14, 3.14, 43.59 ppm): 2 diagonal assignments: HD2 ARG+ 53 - HD2 ARG+ 53 (0.87) kept HD3 PRO 52 - HD3 PRO 52 (0.21) kept Peak 1442 (1.78, 3.28, 43.42 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1443 (0.75, 2.64, 43.40 ppm): 18 chemical-shift based assignments, quality = 0.114, support = 2.46, residual support = 33.3: HG3 LYS+ 66 - HD3 PRO 52 5.556% * 16.3109% (0.16 2.02 11.36) = 16.311% kept QD1 LEU 9 - HD3 PRO 52 5.556% * 14.9311% (0.14 2.21 18.97) = 14.931% kept HG LEU 74 - HD3 PRO 52 5.556% * 12.9693% (0.04 7.11 147.26) = 12.969% kept QD1 ILE 68 - HD3 PRO 52 5.556% * 12.9488% (0.10 2.65 49.85) = 12.949% kept QD2 LEU 9 - HD3 PRO 52 5.556% * 8.4842% (0.10 1.74 18.97) = 8.484% kept QD1 LEU 9 - HA1 GLY 58 5.556% * 8.2264% (0.23 0.72 0.02) = 8.226% kept HG12 ILE 100 - HD3 PRO 52 5.556% * 7.9364% (0.08 2.08 10.33) = 7.936% kept HG3 LYS+ 44 - HD3 PRO 52 5.556% * 5.8709% (0.14 0.87 1.28) = 5.871% kept HG2 LYS+ 120 - HD3 PRO 52 5.556% * 5.5051% (0.07 1.58 9.87) = 5.505% kept QG2 VAL 40 - HD3 PRO 52 5.556% * 2.2918% (0.06 0.80 0.02) = 2.292% kept QD2 LEU 9 - HA1 GLY 58 5.556% * 2.1268% (0.17 0.26 0.02) = 2.127% kept HG3 LYS+ 44 - HA1 GLY 58 5.556% * 0.8677% (0.23 0.08 0.02) = 0.868% HG LEU 74 - HA1 GLY 58 5.556% * 0.7421% (0.06 0.24 0.02) = 0.742% HG3 LYS+ 66 - HA1 GLY 58 5.556% * 0.2749% (0.28 0.02 0.02) = 0.275% QD1 ILE 68 - HA1 GLY 58 5.556% * 0.1667% (0.17 0.02 0.02) = 0.167% HG12 ILE 100 - HA1 GLY 58 5.556% * 0.1303% (0.13 0.02 0.02) = 0.130% HG2 LYS+ 120 - HA1 GLY 58 5.556% * 0.1189% (0.12 0.02 0.02) = 0.119% QG2 VAL 40 - HA1 GLY 58 5.556% * 0.0978% (0.10 0.02 0.02) = 0.098% Peak 1444 (0.74, 2.46, 43.39 ppm): 18 chemical-shift based assignments, quality = 0.116, support = 2.37, residual support = 31.8: HG3 LYS+ 66 - HD3 PRO 52 5.556% * 16.1194% (0.15 2.02 11.36) = 16.119% kept QD1 LEU 9 - HD3 PRO 52 5.556% * 15.8434% (0.14 2.21 18.97) = 15.843% kept QD1 ILE 68 - HD3 PRO 52 5.556% * 15.0172% (0.11 2.65 49.85) = 15.017% kept HG LEU 74 - HD3 PRO 52 5.556% * 11.1290% (0.03 7.11 147.26) = 11.129% kept QD2 LEU 9 - HD3 PRO 52 5.556% * 9.8395% (0.11 1.74 18.97) = 9.839% kept QD1 LEU 9 - HA1 GLY 58 5.556% * 8.8312% (0.24 0.72 0.02) = 8.831% kept HG2 LYS+ 120 - HD3 PRO 52 5.556% * 6.8550% (0.08 1.58 9.87) = 6.855% kept HG12 ILE 100 - HD3 PRO 52 5.556% * 4.7677% (0.04 2.08 10.33) = 4.768% kept HG3 LYS+ 44 - HD3 PRO 52 5.556% * 4.0659% (0.09 0.87 1.28) = 4.066% kept QG2 VAL 40 - HD3 PRO 52 5.556% * 2.9570% (0.07 0.80 0.02) = 2.957% kept QD2 LEU 9 - HA1 GLY 58 5.556% * 2.4954% (0.19 0.26 0.02) = 2.495% kept HG LEU 74 - HA1 GLY 58 5.556% * 0.6443% (0.05 0.24 0.02) = 0.644% HG3 LYS+ 44 - HA1 GLY 58 5.556% * 0.6080% (0.15 0.08 0.02) = 0.608% HG3 LYS+ 66 - HA1 GLY 58 5.556% * 0.2748% (0.26 0.02 0.02) = 0.275% QD1 ILE 68 - HA1 GLY 58 5.556% * 0.1956% (0.19 0.02 0.02) = 0.196% HG2 LYS+ 120 - HA1 GLY 58 5.556% * 0.1498% (0.14 0.02 0.02) = 0.150% QG2 VAL 40 - HA1 GLY 58 5.556% * 0.1277% (0.12 0.02 0.02) = 0.128% HG12 ILE 100 - HA1 GLY 58 5.556% * 0.0792% (0.08 0.02 0.02) = 0.079% Peak 1450 (9.04, 3.48, 42.73 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 1.46, residual support = 3.58: O HN GLY 30 - HA1 GLY 30 25.000% * 90.4115% (0.44 10.0 1.44 3.69) = 90.412% kept HN GLY 30 - HD3 PRO 52 25.000% * 7.0280% (0.24 1.0 2.09 2.42) = 7.028% kept HN THR 79 - HD3 PRO 52 25.000% * 2.4252% (0.25 1.0 0.67 2.95) = 2.425% kept HN THR 79 - HA1 GLY 30 25.000% * 0.1353% (0.48 1.0 0.02 0.02) = 0.135% Peak 1451 (8.25, 2.79, 42.86 ppm): 44 chemical-shift based assignments, quality = 0.209, support = 2.15, residual support = 24.8: O HN GLY 58 - HA1 GLY 58 2.273% * 39.5287% (0.22 10.0 2.66 9.55) = 39.529% kept O HN GLY 58 - HA2 GLY 58 2.273% * 27.2308% (0.22 10.0 1.38 9.55) = 27.231% kept HN GLN 16 - HD3 PRO 52 2.273% * 6.5662% (0.21 1.0 3.51 258.54) = 6.566% kept HN THR 106 - HD3 PRO 52 2.273% * 5.3896% (0.26 1.0 2.31 5.35) = 5.390% kept HN LEU 67 - HD3 PRO 52 2.273% * 3.9171% (0.16 1.0 2.77 17.22) = 3.917% kept HN GLN 16 - HA1 GLY 58 2.273% * 3.5780% (0.36 1.0 1.10 1.21) = 3.578% kept HN GLY 58 - HD3 PRO 52 2.273% * 3.4738% (0.13 1.0 3.06 6.47) = 3.474% kept HN LYS+ 81 - HD3 PRO 52 2.273% * 2.3854% (0.16 1.0 1.68 1.80) = 2.385% kept HN SER 49 - HD3 PRO 52 2.273% * 2.0425% (0.09 1.0 2.56 5.77) = 2.042% kept HN ASP- 115 - HD3 PRO 52 2.273% * 1.5760% (0.26 1.0 0.68 0.02) = 1.576% kept HN GLU- 12 - HD3 PRO 52 2.273% * 1.3597% (0.19 1.0 0.80 0.47) = 1.360% kept HN MET 118 - HD3 PRO 52 2.273% * 0.8424% (0.15 1.0 0.64 0.02) = 0.842% HN ASN 89 - HD3 PRO 52 2.273% * 0.5250% (0.08 1.0 0.73 0.12) = 0.525% HN HIS+ 7 - HD3 PRO 52 2.273% * 0.1757% (0.18 1.0 0.11 0.02) = 0.176% HN THR 106 - HA1 GLY 58 2.273% * 0.0812% (0.45 1.0 0.02 0.02) = 0.081% HN THR 106 - HA2 GLY 58 2.273% * 0.0808% (0.45 1.0 0.02 0.02) = 0.081% HN ASP- 115 - HA1 GLY 58 2.273% * 0.0805% (0.45 1.0 0.02 0.02) = 0.080% HN ASP- 115 - HA2 GLY 58 2.273% * 0.0801% (0.44 1.0 0.02 0.02) = 0.080% HN GLN 16 - HA2 GLY 58 2.273% * 0.0647% (0.36 1.0 0.02 1.21) = 0.065% HN GLU- 12 - HA1 GLY 58 2.273% * 0.0590% (0.33 1.0 0.02 0.02) = 0.059% HN GLU- 12 - HA2 GLY 58 2.273% * 0.0587% (0.33 1.0 0.02 0.02) = 0.059% HN THR 106 - HB2 LEU 90 2.273% * 0.0560% (0.31 1.0 0.02 0.02) = 0.056% HN HIS+ 7 - HA1 GLY 58 2.273% * 0.0558% (0.31 1.0 0.02 0.02) = 0.056% HN ASP- 115 - HB2 LEU 90 2.273% * 0.0555% (0.31 1.0 0.02 0.02) = 0.056% HN HIS+ 7 - HA2 GLY 58 2.273% * 0.0555% (0.31 1.0 0.02 0.02) = 0.056% HN LYS+ 81 - HA1 GLY 58 2.273% * 0.0493% (0.27 1.0 0.02 0.02) = 0.049% HN LEU 67 - HA1 GLY 58 2.273% * 0.0493% (0.27 1.0 0.02 0.02) = 0.049% HN LEU 67 - HA2 GLY 58 2.273% * 0.0490% (0.27 1.0 0.02 0.02) = 0.049% HN LYS+ 81 - HA2 GLY 58 2.273% * 0.0490% (0.27 1.0 0.02 0.02) = 0.049% HN MET 118 - HA1 GLY 58 2.273% * 0.0460% (0.25 1.0 0.02 0.02) = 0.046% HN MET 118 - HA2 GLY 58 2.273% * 0.0458% (0.25 1.0 0.02 0.02) = 0.046% HN GLN 16 - HB2 LEU 90 2.273% * 0.0449% (0.25 1.0 0.02 0.02) = 0.045% HN GLU- 12 - HB2 LEU 90 2.273% * 0.0407% (0.23 1.0 0.02 0.02) = 0.041% HN HIS+ 7 - HB2 LEU 90 2.273% * 0.0385% (0.21 1.0 0.02 0.02) = 0.038% HN LYS+ 81 - HB2 LEU 90 2.273% * 0.0340% (0.19 1.0 0.02 0.02) = 0.034% HN LEU 67 - HB2 LEU 90 2.273% * 0.0340% (0.19 1.0 0.02 0.02) = 0.034% HN MET 118 - HB2 LEU 90 2.273% * 0.0317% (0.18 1.0 0.02 0.02) = 0.032% HN SER 49 - HA1 GLY 58 2.273% * 0.0277% (0.15 1.0 0.02 0.02) = 0.028% HN SER 49 - HA2 GLY 58 2.273% * 0.0276% (0.15 1.0 0.02 0.02) = 0.028% HN GLY 58 - HB2 LEU 90 2.273% * 0.0273% (0.15 1.0 0.02 0.02) = 0.027% HN ASN 89 - HA1 GLY 58 2.273% * 0.0251% (0.14 1.0 0.02 0.02) = 0.025% HN ASN 89 - HA2 GLY 58 2.273% * 0.0250% (0.14 1.0 0.02 0.02) = 0.025% HN SER 49 - HB2 LEU 90 2.273% * 0.0191% (0.11 1.0 0.02 0.02) = 0.019% HN ASN 89 - HB2 LEU 90 2.273% * 0.0173% (0.10 1.0 0.02 0.02) = 0.017% Peak 1452 (8.25, 2.22, 42.86 ppm): 22 chemical-shift based assignments, quality = 0.103, support = 2.48, residual support = 31.0: O HN GLY 58 - HA1 GLY 58 4.545% * 50.3363% (0.10 10.0 2.66 9.55) = 50.336% kept HN GLN 16 - HD3 PRO 52 4.545% * 9.1954% (0.11 1.0 3.51 258.54) = 9.195% kept HN THR 106 - HD3 PRO 52 4.545% * 8.2492% (0.14 1.0 2.31 5.35) = 8.249% kept HN LEU 67 - HD3 PRO 52 4.545% * 6.8505% (0.10 1.0 2.77 17.22) = 6.851% kept HN GLY 58 - HD3 PRO 52 4.545% * 6.2395% (0.08 1.0 3.06 6.47) = 6.240% kept HN LYS+ 81 - HD3 PRO 52 4.545% * 4.1718% (0.10 1.0 1.68 1.80) = 4.172% kept HN SER 49 - HD3 PRO 52 4.545% * 3.8014% (0.06 1.0 2.56 5.77) = 3.801% kept HN GLN 16 - HA1 GLY 58 4.545% * 3.5523% (0.13 1.0 1.10 1.21) = 3.552% kept HN ASP- 115 - HD3 PRO 52 4.545% * 2.3697% (0.14 1.0 0.68 0.02) = 2.370% kept HN GLU- 12 - HD3 PRO 52 4.545% * 2.3154% (0.12 1.0 0.80 0.47) = 2.315% kept HN MET 118 - HD3 PRO 52 4.545% * 1.4863% (0.09 1.0 0.64 0.02) = 1.486% kept HN ASN 89 - HD3 PRO 52 4.545% * 0.6550% (0.04 1.0 0.73 0.12) = 0.655% HN HIS+ 7 - HD3 PRO 52 4.545% * 0.2396% (0.09 1.0 0.11 0.02) = 0.240% HN THR 106 - HA1 GLY 58 4.545% * 0.0881% (0.18 1.0 0.02 0.02) = 0.088% HN ASP- 115 - HA1 GLY 58 4.545% * 0.0858% (0.17 1.0 0.02 0.02) = 0.086% HN GLU- 12 - HA1 GLY 58 4.545% * 0.0712% (0.14 1.0 0.02 0.02) = 0.071% HN LEU 67 - HA1 GLY 58 4.545% * 0.0611% (0.12 1.0 0.02 0.02) = 0.061% HN LYS+ 81 - HA1 GLY 58 4.545% * 0.0611% (0.12 1.0 0.02 0.02) = 0.061% HN MET 118 - HA1 GLY 58 4.545% * 0.0575% (0.12 1.0 0.02 0.02) = 0.058% HN HIS+ 7 - HA1 GLY 58 4.545% * 0.0539% (0.11 1.0 0.02 0.02) = 0.054% HN SER 49 - HA1 GLY 58 4.545% * 0.0366% (0.07 1.0 0.02 0.02) = 0.037% HN ASN 89 - HA1 GLY 58 4.545% * 0.0222% (0.04 1.0 0.02 0.02) = 0.022% Peak 1454 (7.33, 2.60, 42.79 ppm): 21 chemical-shift based assignments, quality = 0.5, support = 3.24, residual support = 51.3: O QD PHE 34 - HB2 PHE 34 4.762% * 54.0585% (0.54 10.0 3.47 40.04) = 54.058% kept QE PHE 34 - HB2 PHE 34 4.762% * 8.3471% (0.74 1.0 2.24 40.04) = 8.347% kept HE21 GLN 16 - HD3 PRO 52 4.762% * 7.8826% (0.22 1.0 7.09 258.54) = 7.883% kept HZ PHE 34 - HB2 PHE 34 4.762% * 6.7597% (0.74 1.0 1.82 40.04) = 6.760% kept HE21 GLN 16 - HB2 PHE 34 4.762% * 5.9233% (0.71 1.0 1.66 7.29) = 5.923% kept HZ2 TRP 51 - HD3 PRO 52 4.762% * 4.3332% (0.23 1.0 3.73 45.43) = 4.333% kept HE21 GLN 16 - HA1 GLY 58 4.762% * 2.6312% (0.30 1.0 1.76 1.21) = 2.631% kept HZ PHE 34 - HD3 PRO 52 4.762% * 2.5430% (0.23 1.0 2.19 9.66) = 2.543% kept QE PHE 34 - HD3 PRO 52 4.762% * 2.0703% (0.23 1.0 1.78 9.66) = 2.070% kept QD PHE 34 - HD3 PRO 52 4.762% * 2.0310% (0.17 1.0 2.41 9.66) = 2.031% kept HN ARG+ 84 - HD3 PRO 52 4.762% * 1.3555% (0.13 1.0 2.06 11.22) = 1.355% kept HN VAL 47 - HD3 PRO 52 4.762% * 1.2012% (0.15 1.0 1.60 4.29) = 1.201% kept QE PHE 34 - HA1 GLY 58 4.762% * 0.5758% (0.31 1.0 0.37 0.02) = 0.576% HZ2 TRP 51 - HB2 PHE 34 4.762% * 0.0744% (0.74 1.0 0.02 0.02) = 0.074% HN VAL 47 - HB2 PHE 34 4.762% * 0.0482% (0.48 1.0 0.02 0.02) = 0.048% HN ARG+ 84 - HB2 PHE 34 4.762% * 0.0421% (0.42 1.0 0.02 0.02) = 0.042% HZ2 TRP 51 - HA1 GLY 58 4.762% * 0.0312% (0.31 1.0 0.02 3.15) = 0.031% HZ PHE 34 - HA1 GLY 58 4.762% * 0.0312% (0.31 1.0 0.02 0.02) = 0.031% QD PHE 34 - HA1 GLY 58 4.762% * 0.0227% (0.23 1.0 0.02 0.02) = 0.023% HN VAL 47 - HA1 GLY 58 4.762% * 0.0202% (0.20 1.0 0.02 0.02) = 0.020% HN ARG+ 84 - HA1 GLY 58 4.762% * 0.0177% (0.18 1.0 0.02 0.02) = 0.018% Peak 1455 (4.98, 3.48, 42.75 ppm): 4 chemical-shift based assignments, quality = 0.147, support = 2.96, residual support = 35.6: HA ILE 68 - HD3 PRO 52 25.000% * 68.9180% (0.14 3.77 49.85) = 68.918% kept HA ILE 68 - HA1 GLY 30 25.000% * 15.4311% (0.29 0.40 0.02) = 15.431% kept HA PHE 34 - HD3 PRO 52 25.000% * 12.9798% (0.04 2.24 9.66) = 12.980% kept HA PHE 34 - HA1 GLY 30 25.000% * 2.6711% (0.09 0.22 0.02) = 2.671% kept Peak 1456 (4.73, 3.48, 42.75 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1458 (3.17, 2.60, 42.85 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.23) kept HA1 GLY 58 - HA1 GLY 58 (0.10) kept Peak 1459 (2.80, 2.22, 42.87 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.17) kept HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 1461 (2.60, 2.43, 42.85 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.36) kept HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1464 (2.44, 2.59, 42.78 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.23) kept HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1466 (2.22, 2.79, 42.91 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.21) kept HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 1467 (2.23, 2.22, 42.86 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.07) kept HA1 GLY 58 - HA1 GLY 58 (0.07) kept Peak 1469 (1.85, 2.23, 42.87 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1470 (1.80, 2.79, 42.90 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1472 (8.30, 1.56, 42.51 ppm): 24 chemical-shift based assignments, quality = 0.521, support = 1.58, residual support = 4.9: O HN LEU 9 - HB3 LEU 9 4.167% * 72.1146% (0.47 10.0 1.58 4.82) = 72.115% kept HN ALA 91 - HB3 LEU 90 4.167% * 17.6927% (0.93 1.0 1.95 7.45) = 17.693% kept HN HIS+ 8 - HB3 LEU 9 4.167% * 5.5528% (0.33 1.0 1.71 2.02) = 5.553% kept HN ALA 91 - HD3 PRO 52 4.167% * 0.8705% (0.05 1.0 1.91 4.93) = 0.870% HN ASN 89 - HB3 LEU 90 4.167% * 0.7353% (0.32 1.0 0.24 0.02) = 0.735% HN LEU 9 - HD3 PRO 52 4.167% * 0.6198% (0.05 1.0 1.41 18.97) = 0.620% HN ASP- 28 - HD3 PRO 52 4.167% * 0.4460% (0.03 1.0 1.35 3.83) = 0.446% HN VAL 99 - HD3 PRO 52 4.167% * 0.4241% (0.03 1.0 1.44 3.23) = 0.424% HN HIS+ 8 - HD3 PRO 52 4.167% * 0.2879% (0.03 1.0 0.92 0.11) = 0.288% HN LEU 9 - HB3 LEU 90 4.167% * 0.1754% (0.90 1.0 0.02 0.02) = 0.175% HN ASN 76 - HD3 PRO 52 4.167% * 0.1330% (0.01 1.0 0.95 0.79) = 0.133% HN ASP- 28 - HB3 LEU 90 4.167% * 0.1320% (0.68 1.0 0.02 0.02) = 0.132% HN HIS+ 8 - HB3 LEU 90 4.167% * 0.1249% (0.64 1.0 0.02 0.02) = 0.125% HN VAL 99 - HB3 LEU 90 4.167% * 0.1176% (0.60 1.0 0.02 0.02) = 0.118% HN ASN 89 - HD3 PRO 52 4.167% * 0.1132% (0.02 1.0 0.73 0.12) = 0.113% HN ALA 91 - HB3 LEU 9 4.167% * 0.0946% (0.48 1.0 0.02 0.02) = 0.095% HN ASP- 28 - HB3 LEU 9 4.167% * 0.0687% (0.35 1.0 0.02 0.02) = 0.069% HN VAL 99 - HB3 LEU 9 4.167% * 0.0612% (0.31 1.0 0.02 0.02) = 0.061% HN GLY 114 - HD3 PRO 52 4.167% * 0.0566% (0.01 1.0 0.56 1.37) = 0.057% HN ASN 76 - HB3 LEU 90 4.167% * 0.0561% (0.29 1.0 0.02 0.02) = 0.056% HN GLY 114 - HB3 LEU 90 4.167% * 0.0405% (0.21 1.0 0.02 0.02) = 0.040% HN ASN 89 - HB3 LEU 9 4.167% * 0.0323% (0.17 1.0 0.02 0.02) = 0.032% HN ASN 76 - HB3 LEU 9 4.167% * 0.0292% (0.15 1.0 0.02 0.02) = 0.029% HN GLY 114 - HB3 LEU 9 4.167% * 0.0211% (0.11 1.0 0.02 0.02) = 0.021% Peak 1473 (4.30, 1.62, 42.50 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 1474 (4.29, 1.56, 42.49 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 1480 (3.13, 3.12, 42.46 ppm): 5 diagonal assignments: HE3 LYS+ 108 - HE3 LYS+ 108 (0.93) kept HE3 LYS+ 81 - HE3 LYS+ 81 (0.93) kept HE3 LYS+ 117 - HE3 LYS+ 117 (0.81) kept HE3 LYS+ 72 - HE3 LYS+ 72 (0.78) kept HD3 PRO 52 - HD3 PRO 52 (0.34) kept Peak 1486 (2.99, 2.98, 42.50 ppm): 5 diagonal assignments: HE3 LYS+ 113 - HE3 LYS+ 113 (0.68) kept HE2 LYS+ 117 - HE2 LYS+ 117 (0.56) kept HG3 GLU- 18 - HG3 GLU- 18 (0.51) kept HE2 LYS+ 66 - HE2 LYS+ 66 (0.49) kept HD3 PRO 52 - HD3 PRO 52 (0.31) kept Peak 1488 (2.90, 1.57, 42.39 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1496 (2.44, 2.43, 42.69 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.14) kept Peak 1499 (1.82, 3.12, 42.45 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 1500 (1.80, 2.92, 42.39 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1503 (1.58, 2.90, 42.39 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1506 (1.56, 1.55, 42.48 ppm): 3 diagonal assignments: HB3 LEU 90 - HB3 LEU 90 (0.90) kept HB3 LEU 9 - HB3 LEU 9 (0.39) kept HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 1508 (1.49, 3.13, 42.43 ppm): 40 chemical-shift based assignments, quality = 0.28, support = 1.85, residual support = 22.9: O T HG3 LYS+ 72 - HE3 LYS+ 72 2.500% * 26.5360% (0.28 10.0 10.00 1.15 23.05) = 26.536% kept O T HG3 PRO 52 - HD3 PRO 52 2.500% * 26.1496% (0.27 10.0 10.00 2.12 3.87) = 26.150% kept O HD3 LYS+ 108 - HE3 LYS+ 108 2.500% * 19.1043% (0.40 10.0 1.00 1.00 16.92) = 19.104% kept T HG LEU 74 - HD3 PRO 52 2.500% * 7.4521% (0.08 1.0 10.00 7.11 147.26) = 7.452% kept HB2 LYS+ 72 - HE3 LYS+ 72 2.500% * 4.8035% (0.36 1.0 1.00 2.79 23.05) = 4.803% kept T QB ALA 70 - HD3 PRO 52 2.500% * 4.6598% (0.32 1.0 10.00 0.30 0.02) = 4.660% kept T HG3 LYS+ 72 - HD3 PRO 52 2.500% * 4.5082% (0.13 1.0 10.00 0.74 0.02) = 4.508% kept HB3 LEU 67 - HD3 PRO 52 2.500% * 2.4580% (0.14 1.0 1.00 3.66 17.22) = 2.458% kept QB ALA 70 - HE3 LYS+ 108 2.500% * 1.2639% (0.92 1.0 1.00 0.29 0.02) = 1.264% kept HD3 LYS+ 108 - HD3 PRO 52 2.500% * 0.7351% (0.14 1.0 1.00 1.10 8.68) = 0.735% T HG3 LYS+ 72 - HE3 LYS+ 108 2.500% * 0.3488% (0.36 1.0 10.00 0.02 0.02) = 0.349% HG LEU 43 - HD3 PRO 52 2.500% * 0.3299% (0.05 1.0 1.00 1.31 1.02) = 0.330% T HG3 LYS+ 72 - HE3 LYS+ 81 2.500% * 0.3220% (0.34 1.0 10.00 0.02 0.02) = 0.322% T HG3 LYS+ 72 - HE3 LYS+ 117 2.500% * 0.3214% (0.34 1.0 10.00 0.02 0.02) = 0.321% QB ALA 70 - HE3 LYS+ 81 2.500% * 0.0811% (0.85 1.0 1.00 0.02 0.02) = 0.081% QB ALA 70 - HE3 LYS+ 117 2.500% * 0.0810% (0.84 1.0 1.00 0.02 0.02) = 0.081% HG3 PRO 52 - HE3 LYS+ 108 2.500% * 0.0744% (0.78 1.0 1.00 0.02 8.68) = 0.074% HG3 PRO 52 - HE3 LYS+ 81 2.500% * 0.0687% (0.72 1.0 1.00 0.02 1.80) = 0.069% HG3 PRO 52 - HE3 LYS+ 117 2.500% * 0.0686% (0.71 1.0 1.00 0.02 0.02) = 0.069% QB ALA 70 - HE3 LYS+ 72 2.500% * 0.0669% (0.70 1.0 1.00 0.02 0.72) = 0.067% HG3 PRO 52 - HE3 LYS+ 72 2.500% * 0.0566% (0.59 1.0 1.00 0.02 0.02) = 0.057% HB2 LYS+ 72 - HE3 LYS+ 108 2.500% * 0.0452% (0.47 1.0 1.00 0.02 0.02) = 0.045% HB2 LYS+ 72 - HE3 LYS+ 81 2.500% * 0.0418% (0.44 1.0 1.00 0.02 0.02) = 0.042% HB2 LYS+ 72 - HE3 LYS+ 117 2.500% * 0.0417% (0.43 1.0 1.00 0.02 0.02) = 0.042% HB3 LEU 67 - HE3 LYS+ 108 2.500% * 0.0382% (0.40 1.0 1.00 0.02 0.02) = 0.038% HD3 LYS+ 108 - HE3 LYS+ 81 2.500% * 0.0353% (0.37 1.0 1.00 0.02 0.02) = 0.035% HB3 LEU 67 - HE3 LYS+ 81 2.500% * 0.0353% (0.37 1.0 1.00 0.02 0.02) = 0.035% HD3 LYS+ 108 - HE3 LYS+ 117 2.500% * 0.0352% (0.37 1.0 1.00 0.02 0.02) = 0.035% HB3 LEU 67 - HE3 LYS+ 117 2.500% * 0.0352% (0.37 1.0 1.00 0.02 0.02) = 0.035% HD3 LYS+ 108 - HE3 LYS+ 72 2.500% * 0.0291% (0.30 1.0 1.00 0.02 0.02) = 0.029% HB3 LEU 67 - HE3 LYS+ 72 2.500% * 0.0291% (0.30 1.0 1.00 0.02 0.02) = 0.029% HG LEU 74 - HE3 LYS+ 108 2.500% * 0.0212% (0.22 1.0 1.00 0.02 0.12) = 0.021% HG LEU 74 - HE3 LYS+ 81 2.500% * 0.0196% (0.20 1.0 1.00 0.02 0.87) = 0.020% HG LEU 74 - HE3 LYS+ 117 2.500% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.020% HG LEU 74 - HE3 LYS+ 72 2.500% * 0.0161% (0.17 1.0 1.00 0.02 0.02) = 0.016% HB2 LYS+ 72 - HD3 PRO 52 2.500% * 0.0159% (0.17 1.0 1.00 0.02 0.02) = 0.016% HG LEU 43 - HE3 LYS+ 108 2.500% * 0.0143% (0.15 1.0 1.00 0.02 0.02) = 0.014% HG LEU 43 - HE3 LYS+ 81 2.500% * 0.0132% (0.14 1.0 1.00 0.02 0.02) = 0.013% HG LEU 43 - HE3 LYS+ 117 2.500% * 0.0132% (0.14 1.0 1.00 0.02 0.02) = 0.013% HG LEU 43 - HE3 LYS+ 72 2.500% * 0.0109% (0.11 1.0 1.00 0.02 0.02) = 0.011% Peak 1510 (1.36, 2.90, 42.39 ppm): 22 chemical-shift based assignments, quality = 0.226, support = 4.32, residual support = 56.5: HG13 ILE 19 - HD3 PRO 52 4.545% * 17.2349% (0.31 4.51 55.16) = 17.235% kept HG LEU 74 - HD3 PRO 52 4.545% * 15.3684% (0.18 7.11 147.26) = 15.368% kept HB3 LYS+ 20 - HD3 PRO 52 4.545% * 13.4919% (0.24 4.60 48.41) = 13.492% kept HG3 LYS+ 20 - HD3 PRO 52 4.545% * 12.5230% (0.24 4.27 48.41) = 12.523% kept HG3 ARG+ 22 - HD3 PRO 52 4.545% * 9.8385% (0.32 2.52 3.94) = 9.839% kept HB2 LEU 17 - HD3 PRO 52 4.545% * 9.7101% (0.15 5.36 73.75) = 9.710% kept HB2 LYS+ 20 - HD3 PRO 52 4.545% * 7.2774% (0.13 4.38 48.41) = 7.277% kept QB ALA 91 - HD3 PRO 52 4.545% * 6.0805% (0.33 1.51 4.93) = 6.080% kept HB2 LYS+ 120 - HD3 PRO 52 4.545% * 4.0769% (0.15 2.25 9.87) = 4.077% kept QB ALA 11 - HD3 PRO 52 4.545% * 1.4609% (0.09 1.30 1.59) = 1.461% kept QG2 THR 39 - HD3 PRO 52 4.545% * 1.0700% (0.16 0.54 0.82) = 1.070% kept HG3 ARG+ 22 - HE3 LYS+ 60 4.545% * 0.5670% (0.45 0.10 0.02) = 0.567% HB3 LYS+ 20 - HE3 LYS+ 60 4.545% * 0.5329% (0.34 0.13 0.02) = 0.533% HB2 LYS+ 20 - HE3 LYS+ 60 4.545% * 0.2093% (0.19 0.09 0.02) = 0.209% QB ALA 91 - HE3 LYS+ 60 4.545% * 0.1145% (0.46 0.02 0.02) = 0.114% HG13 ILE 19 - HE3 LYS+ 60 4.545% * 0.1085% (0.44 0.02 0.02) = 0.109% HG3 LYS+ 20 - HE3 LYS+ 60 4.545% * 0.0833% (0.34 0.02 0.02) = 0.083% HG LEU 74 - HE3 LYS+ 60 4.545% * 0.0613% (0.25 0.02 0.15) = 0.061% QG2 THR 39 - HE3 LYS+ 60 4.545% * 0.0558% (0.23 0.02 0.02) = 0.056% HB2 LYS+ 120 - HE3 LYS+ 60 4.545% * 0.0514% (0.21 0.02 0.02) = 0.051% HB2 LEU 17 - HE3 LYS+ 60 4.545% * 0.0514% (0.21 0.02 0.02) = 0.051% QB ALA 11 - HE3 LYS+ 60 4.545% * 0.0319% (0.13 0.02 0.02) = 0.032% Peak 1513 (8.97, 1.57, 42.16 ppm): 15 chemical-shift based assignments, quality = 0.669, support = 3.43, residual support = 11.5: HN MET 97 - HB ILE 19 6.667% * 64.5243% (0.78 4.56 13.06) = 64.524% kept HN LEU 17 - HB ILE 19 6.667% * 15.5754% (0.83 1.04 0.63) = 15.575% kept HN THR 96 - HB ILE 19 6.667% * 8.6073% (0.25 1.87 4.60) = 8.607% kept HN LEU 17 - HD3 PRO 52 6.667% * 3.4829% (0.05 3.57 73.75) = 3.483% kept HN ARG+ 22 - HB ILE 19 6.667% * 3.1090% (0.31 0.55 0.11) = 3.109% kept HN PHE 21 - HB ILE 19 6.667% * 1.4317% (0.18 0.43 0.40) = 1.432% kept HN MET 97 - HD3 PRO 52 6.667% * 1.2639% (0.05 1.37 1.00) = 1.264% kept HN ARG+ 22 - HD3 PRO 52 6.667% * 0.8223% (0.02 2.25 3.94) = 0.822% HN PHE 21 - HD3 PRO 52 6.667% * 0.5721% (0.01 2.64 13.35) = 0.572% HN THR 96 - HD3 PRO 52 6.667% * 0.5340% (0.02 1.77 1.62) = 0.534% HN LEU 17 - HB3 LEU 23 6.667% * 0.0271% (0.07 0.02 0.16) = 0.027% HN MET 97 - HB3 LEU 23 6.667% * 0.0256% (0.07 0.02 0.02) = 0.026% HN ARG+ 22 - HB3 LEU 23 6.667% * 0.0102% (0.03 0.02 3.84) = 0.010% HN THR 96 - HB3 LEU 23 6.667% * 0.0084% (0.02 0.02 0.02) = 0.008% HN PHE 21 - HB3 LEU 23 6.667% * 0.0060% (0.02 0.02 0.02) = 0.006% Peak 1514 (7.34, 1.57, 42.17 ppm): 36 chemical-shift based assignments, quality = 0.493, support = 2.97, residual support = 28.4: QE PHE 34 - HB ILE 19 2.778% * 31.7371% (0.63 3.49 19.55) = 31.737% kept HE21 GLN 16 - HB ILE 19 2.778% * 17.9222% (0.76 1.63 1.44) = 17.922% kept HZ PHE 34 - HB ILE 19 2.778% * 17.4356% (0.63 1.91 19.55) = 17.436% kept QD PHE 34 - HB ILE 19 2.778% * 16.0254% (0.27 4.13 19.55) = 16.025% kept HE21 GLN 16 - HD3 PRO 52 2.778% * 5.3218% (0.05 7.09 258.54) = 5.322% kept HE21 GLN 16 - HB3 LEU 23 2.778% * 2.5700% (0.07 2.62 13.83) = 2.570% kept HZ2 TRP 51 - HD3 PRO 52 2.778% * 2.3164% (0.04 3.73 45.43) = 2.316% kept HZ PHE 34 - HD3 PRO 52 2.778% * 1.3595% (0.04 2.19 9.66) = 1.359% kept QE PHE 34 - HD3 PRO 52 2.778% * 1.1068% (0.04 1.78 9.66) = 1.107% kept HE21 GLN 16 - HB3 LEU 90 2.778% * 0.9943% (0.13 0.53 0.02) = 0.994% HE22 GLN 102 - HD3 PRO 52 2.778% * 0.7053% (0.02 2.66 8.09) = 0.705% QD PHE 34 - HD3 PRO 52 2.778% * 0.6369% (0.02 2.41 9.66) = 0.637% HE ARG+ 53 - HD3 PRO 52 2.778% * 0.5022% (0.01 2.33 21.15) = 0.502% HN ARG+ 84 - HD3 PRO 52 2.778% * 0.3559% (0.01 2.06 11.22) = 0.356% HN VAL 47 - HD3 PRO 52 2.778% * 0.3447% (0.01 1.60 4.29) = 0.345% HZ2 TRP 51 - HB ILE 19 2.778% * 0.1821% (0.63 0.02 0.02) = 0.182% HE22 GLN 102 - HB ILE 19 2.778% * 0.0776% (0.27 0.02 0.02) = 0.078% HE ARG+ 53 - HB ILE 19 2.778% * 0.0632% (0.22 0.02 0.02) = 0.063% HN VAL 47 - HB ILE 19 2.778% * 0.0632% (0.22 0.02 0.02) = 0.063% HN ARG+ 84 - HB ILE 19 2.778% * 0.0506% (0.17 0.02 0.02) = 0.051% HZ2 TRP 51 - HB3 LEU 90 2.778% * 0.0313% (0.11 0.02 0.02) = 0.031% QE PHE 34 - HB3 LEU 90 2.778% * 0.0313% (0.11 0.02 0.02) = 0.031% HZ PHE 34 - HB3 LEU 90 2.778% * 0.0313% (0.11 0.02 0.02) = 0.031% QE PHE 34 - HB3 LEU 23 2.778% * 0.0162% (0.06 0.02 0.02) = 0.016% HZ PHE 34 - HB3 LEU 23 2.778% * 0.0162% (0.06 0.02 0.02) = 0.016% HZ2 TRP 51 - HB3 LEU 23 2.778% * 0.0162% (0.06 0.02 20.74) = 0.016% HE22 GLN 102 - HB3 LEU 90 2.778% * 0.0133% (0.05 0.02 0.02) = 0.013% QD PHE 34 - HB3 LEU 90 2.778% * 0.0133% (0.05 0.02 0.02) = 0.013% HN VAL 47 - HB3 LEU 90 2.778% * 0.0109% (0.04 0.02 0.02) = 0.011% HE ARG+ 53 - HB3 LEU 90 2.778% * 0.0109% (0.04 0.02 0.02) = 0.011% HN ARG+ 84 - HB3 LEU 90 2.778% * 0.0087% (0.03 0.02 0.14) = 0.009% QD PHE 34 - HB3 LEU 23 2.778% * 0.0069% (0.02 0.02 0.02) = 0.007% HE22 GLN 102 - HB3 LEU 23 2.778% * 0.0069% (0.02 0.02 0.02) = 0.007% HN VAL 47 - HB3 LEU 23 2.778% * 0.0056% (0.02 0.02 0.02) = 0.006% HE ARG+ 53 - HB3 LEU 23 2.778% * 0.0056% (0.02 0.02 0.02) = 0.006% HN ARG+ 84 - HB3 LEU 23 2.778% * 0.0045% (0.02 0.02 0.02) = 0.005% Peak 1522 (4.81, 1.56, 42.22 ppm): 9 chemical-shift based assignments, quality = 0.389, support = 0.779, residual support = 8.4: HA MET 97 - HB ILE 19 11.111% * 63.0066% (0.55 0.72 13.06) = 63.007% kept HA GLU- 107 - HD3 PRO 52 11.111% * 9.9911% (0.05 1.21 0.02) = 9.991% kept HA GLU- 107 - HB3 LEU 90 11.111% * 9.8799% (0.21 0.29 0.02) = 9.880% kept HA MET 97 - HD3 PRO 52 11.111% * 9.6832% (0.05 1.34 1.00) = 9.683% kept HA LYS+ 113 - HD3 PRO 52 11.111% * 2.6209% (0.01 1.58 2.45) = 2.621% kept HA GLU- 107 - HB ILE 19 11.111% * 1.9984% (0.62 0.02 0.02) = 1.998% kept HA LYS+ 113 - HB3 LEU 90 11.111% * 1.8211% (0.04 0.27 0.02) = 1.821% kept HA MET 97 - HB3 LEU 90 11.111% * 0.5998% (0.19 0.02 0.02) = 0.600% HA LYS+ 113 - HB ILE 19 11.111% * 0.3990% (0.12 0.02 0.02) = 0.399% Peak 1658 (1.68, 3.06, 42.20 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 1659 (1.68, 2.97, 42.26 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1660 (1.40, 3.29, 42.22 ppm): 33 chemical-shift based assignments, quality = 0.234, support = 3.35, residual support = 38.3: T HD3 LYS+ 20 - HD3 PRO 52 3.030% * 24.1291% (0.35 10.00 4.71 48.41) = 24.129% kept T QB ALA 37 - HD3 PRO 52 3.030% * 12.3630% (0.28 10.00 1.29 2.90) = 12.363% kept T HB2 LYS+ 20 - HD3 PRO 52 3.030% * 12.1700% (0.18 10.00 4.38 48.41) = 12.170% kept T HB2 LYS+ 120 - HD3 PRO 52 3.030% * 11.2094% (0.16 10.00 2.25 9.87) = 11.209% kept T HG LEU 74 - HD3 PRO 52 3.030% * 10.7400% (0.16 10.00 7.11 147.26) = 10.740% kept T QG2 THR 38 - HD3 PRO 52 3.030% * 9.3562% (0.28 10.00 0.98 1.06) = 9.356% kept T HG3 LYS+ 108 - HD3 PRO 52 3.030% * 6.6702% (0.12 10.00 1.56 8.68) = 6.670% kept T HB3 LYS+ 20 - HD3 PRO 52 3.030% * 5.5664% (0.08 10.00 4.60 48.41) = 5.566% kept T QG2 THR 39 - HD3 PRO 52 3.030% * 2.7960% (0.15 10.00 0.54 0.82) = 2.796% kept T HG LEU 74 - HE3 LYS+ 63 3.030% * 2.3839% (0.36 10.00 0.19 0.02) = 2.384% kept QB ALA 42 - HD3 PRO 52 3.030% * 1.8398% (0.30 1.00 1.76 3.46) = 1.840% kept HD3 LYS+ 44 - HD3 PRO 52 3.030% * 0.3648% (0.12 1.00 0.86 1.28) = 0.365% HD3 LYS+ 20 - HE3 LYS+ 63 3.030% * 0.0551% (0.80 1.00 0.02 0.02) = 0.055% QB ALA 42 - HE3 LYS+ 63 3.030% * 0.0477% (0.70 1.00 0.02 0.02) = 0.048% QB ALA 37 - HE3 LYS+ 63 3.030% * 0.0436% (0.64 1.00 0.02 0.02) = 0.044% QG2 THR 38 - HE3 LYS+ 63 3.030% * 0.0436% (0.64 1.00 0.02 0.02) = 0.044% HB2 LYS+ 20 - HE3 LYS+ 63 3.030% * 0.0278% (0.41 1.00 0.02 0.02) = 0.028% HB2 LYS+ 120 - HE3 LYS+ 63 3.030% * 0.0256% (0.37 1.00 0.02 0.02) = 0.026% QG2 THR 39 - HE3 LYS+ 63 3.030% * 0.0235% (0.34 1.00 0.02 0.02) = 0.023% HD3 LYS+ 44 - HE3 LYS+ 63 3.030% * 0.0195% (0.28 1.00 0.02 0.02) = 0.019% HG3 LYS+ 108 - HE3 LYS+ 63 3.030% * 0.0195% (0.28 1.00 0.02 0.02) = 0.019% HD3 LYS+ 20 - HE3 LYS+ 66 3.030% * 0.0149% (0.22 1.00 0.02 0.02) = 0.015% QB ALA 42 - HE3 LYS+ 66 3.030% * 0.0129% (0.19 1.00 0.02 0.02) = 0.013% HB3 LYS+ 20 - HE3 LYS+ 63 3.030% * 0.0127% (0.19 1.00 0.02 0.02) = 0.013% QB ALA 37 - HE3 LYS+ 66 3.030% * 0.0118% (0.17 1.00 0.02 0.02) = 0.012% QG2 THR 38 - HE3 LYS+ 66 3.030% * 0.0118% (0.17 1.00 0.02 0.02) = 0.012% HB2 LYS+ 20 - HE3 LYS+ 66 3.030% * 0.0075% (0.11 1.00 0.02 0.02) = 0.008% HB2 LYS+ 120 - HE3 LYS+ 66 3.030% * 0.0069% (0.10 1.00 0.02 0.02) = 0.007% HG LEU 74 - HE3 LYS+ 66 3.030% * 0.0066% (0.10 1.00 0.02 12.29) = 0.007% QG2 THR 39 - HE3 LYS+ 66 3.030% * 0.0063% (0.09 1.00 0.02 0.02) = 0.006% HD3 LYS+ 44 - HE3 LYS+ 66 3.030% * 0.0053% (0.08 1.00 0.02 0.02) = 0.005% HG3 LYS+ 108 - HE3 LYS+ 66 3.030% * 0.0053% (0.08 1.00 0.02 0.02) = 0.005% HB3 LYS+ 20 - HE3 LYS+ 66 3.030% * 0.0034% (0.05 1.00 0.02 0.02) = 0.003% Peak 1661 (1.41, 3.06, 42.24 ppm): 11 chemical-shift based assignments, quality = 0.255, support = 2.39, residual support = 25.2: T HG3 LYS+ 108 - HD3 PRO 52 9.091% * 19.2952% (0.32 10.00 1.56 8.68) = 19.295% kept T QB ALA 37 - HD3 PRO 52 9.091% * 17.1771% (0.35 10.00 1.29 2.90) = 17.177% kept T QG2 THR 38 - HD3 PRO 52 9.091% * 12.9995% (0.35 10.00 0.98 1.06) = 12.999% kept T HD3 LYS+ 20 - HD3 PRO 52 9.091% * 12.3332% (0.16 10.00 4.71 48.41) = 12.333% kept T HG LEU 74 - HD3 PRO 52 9.091% * 10.7414% (0.14 10.00 7.11 147.26) = 10.741% kept T HG3 LYS+ 55 - HD3 PRO 52 9.091% * 9.6012% (0.20 10.00 1.23 1.11) = 9.601% kept T HG LEU 90 - HD3 PRO 52 9.091% * 7.6485% (0.10 10.00 2.09 8.95) = 7.649% kept T HD3 LYS+ 113 - HD3 PRO 52 9.091% * 5.8268% (0.22 10.00 0.70 2.45) = 5.827% kept QB ALA 42 - HD3 PRO 52 9.091% * 2.2371% (0.33 1.00 1.76 3.46) = 2.237% kept HB3 LYS+ 60 - HD3 PRO 52 9.091% * 1.0848% (0.12 1.00 2.31 6.52) = 1.085% kept HD3 LYS+ 44 - HD3 PRO 52 9.091% * 1.0552% (0.32 1.00 0.86 1.28) = 1.055% kept Peak 1665 (1.04, 2.61, 42.08 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 6.39, residual support = 127.3: T HG LEU 74 - HD3 PRO 52 25.000% * 85.4983% (0.28 10.00 7.11 147.26) = 85.498% kept HG LEU 74 - HE2 LYS+ 20 25.000% * 9.6554% (0.34 1.00 1.83 8.97) = 9.655% kept HG13 ILE 100 - HD3 PRO 52 25.000% * 4.8032% (0.11 1.00 2.75 10.33) = 4.803% kept HG13 ILE 100 - HE2 LYS+ 20 25.000% * 0.0431% (0.14 1.00 0.02 0.02) = 0.043% Peak 1666 (0.94, 2.97, 42.26 ppm): 72 chemical-shift based assignments, quality = 0.293, support = 3.44, residual support = 46.7: QD1 LEU 17 - HD3 PRO 52 1.389% * 16.7801% (0.35 5.32 73.75) = 16.780% kept HG LEU 74 - HD3 PRO 52 1.389% * 14.8811% (0.23 7.11 147.26) = 14.881% kept HG LEU 74 - HE2 LYS+ 66 1.389% * 10.4184% (0.44 2.65 12.29) = 10.418% kept QG1 VAL 105 - HD3 PRO 52 1.389% * 8.8108% (0.35 2.79 15.14) = 8.811% kept HG12 ILE 29 - HD3 PRO 52 1.389% * 8.2251% (0.30 3.00 34.15) = 8.225% kept QG2 ILE 29 - HD3 PRO 52 1.389% * 6.4454% (0.27 2.67 34.15) = 6.445% kept HG12 ILE 68 - HD3 PRO 52 1.389% * 6.3029% (0.27 2.61 49.85) = 6.303% kept QG2 VAL 73 - HD3 PRO 52 1.389% * 5.5392% (0.21 2.89 10.98) = 5.539% kept HD3 LYS+ 120 - HD3 PRO 52 1.389% * 3.8892% (0.21 2.03 9.87) = 3.889% kept QG2 VAL 99 - HD3 PRO 52 1.389% * 3.7902% (0.23 1.85 3.23) = 3.790% kept QG2 VAL 62 - HD3 PRO 52 1.389% * 3.5228% (0.29 1.33 9.00) = 3.523% kept HG LEU 74 - HG3 GLU- 18 1.389% * 2.0327% (0.44 0.52 0.65) = 2.033% kept QD1 LEU 17 - HG3 GLU- 18 1.389% * 1.9032% (0.66 0.32 8.89) = 1.903% kept HG3 LYS+ 63 - HD3 PRO 52 1.389% * 1.6011% (0.23 0.78 0.02) = 1.601% kept QD1 ILE 100 - HD3 PRO 52 1.389% * 0.8787% (0.06 1.72 10.33) = 0.879% QG2 ILE 29 - HG3 GLU- 18 1.389% * 0.6254% (0.50 0.14 0.02) = 0.625% HG12 ILE 29 - HG3 GLU- 18 1.389% * 0.6015% (0.57 0.12 0.02) = 0.602% HG LEU 74 - HE3 LYS+ 113 1.389% * 0.2872% (0.31 0.10 0.02) = 0.287% QG1 VAL 105 - HE2 LYS+ 66 1.389% * 0.1190% (0.66 0.02 0.02) = 0.119% QG1 VAL 105 - HG3 GLU- 18 1.389% * 0.1190% (0.66 0.02 0.02) = 0.119% QD1 LEU 17 - HE2 LYS+ 66 1.389% * 0.1188% (0.66 0.02 0.02) = 0.119% QG1 VAL 105 - HE2 LYS+ 117 1.389% * 0.1045% (0.58 0.02 0.02) = 0.105% QD1 LEU 17 - HE2 LYS+ 117 1.389% * 0.1043% (0.58 0.02 0.02) = 0.104% HG12 ILE 29 - HE2 LYS+ 66 1.389% * 0.1032% (0.57 0.02 0.02) = 0.103% QG2 VAL 62 - HE2 LYS+ 66 1.389% * 0.0994% (0.55 0.02 0.02) = 0.099% QG2 VAL 62 - HG3 GLU- 18 1.389% * 0.0994% (0.55 0.02 0.02) = 0.099% HG12 ILE 68 - HE2 LYS+ 66 1.389% * 0.0910% (0.50 0.02 0.02) = 0.091% QG2 ILE 29 - HE2 LYS+ 66 1.389% * 0.0910% (0.50 0.02 0.02) = 0.091% HG12 ILE 68 - HG3 GLU- 18 1.389% * 0.0909% (0.50 0.02 0.02) = 0.091% HG12 ILE 29 - HE2 LYS+ 117 1.389% * 0.0907% (0.50 0.02 0.02) = 0.091% QG2 VAL 62 - HE2 LYS+ 117 1.389% * 0.0873% (0.48 0.02 0.02) = 0.087% QG1 VAL 105 - HE3 LYS+ 113 1.389% * 0.0842% (0.47 0.02 0.02) = 0.084% QD1 LEU 17 - HE3 LYS+ 113 1.389% * 0.0840% (0.47 0.02 0.02) = 0.084% HG12 ILE 68 - HE2 LYS+ 117 1.389% * 0.0799% (0.44 0.02 0.02) = 0.080% QG2 ILE 29 - HE2 LYS+ 117 1.389% * 0.0799% (0.44 0.02 0.02) = 0.080% HG3 LYS+ 63 - HE2 LYS+ 66 1.389% * 0.0770% (0.43 0.02 0.02) = 0.077% QG2 VAL 99 - HE2 LYS+ 66 1.389% * 0.0770% (0.43 0.02 0.02) = 0.077% HG3 LYS+ 63 - HG3 GLU- 18 1.389% * 0.0770% (0.43 0.02 0.02) = 0.077% QG2 VAL 99 - HG3 GLU- 18 1.389% * 0.0770% (0.43 0.02 0.02) = 0.077% HG12 ILE 29 - HE3 LYS+ 113 1.389% * 0.0730% (0.40 0.02 0.02) = 0.073% HD3 LYS+ 120 - HE2 LYS+ 66 1.389% * 0.0722% (0.40 0.02 0.02) = 0.072% QG2 VAL 73 - HE2 LYS+ 66 1.389% * 0.0722% (0.40 0.02 0.21) = 0.072% QG2 VAL 73 - HG3 GLU- 18 1.389% * 0.0722% (0.40 0.02 0.02) = 0.072% HD3 LYS+ 120 - HG3 GLU- 18 1.389% * 0.0722% (0.40 0.02 0.02) = 0.072% QG2 VAL 62 - HE3 LYS+ 113 1.389% * 0.0703% (0.39 0.02 0.02) = 0.070% HG LEU 74 - HE2 LYS+ 117 1.389% * 0.0691% (0.38 0.02 0.02) = 0.069% HG3 LYS+ 63 - HE2 LYS+ 117 1.389% * 0.0676% (0.37 0.02 0.02) = 0.068% QG2 VAL 99 - HE2 LYS+ 117 1.389% * 0.0676% (0.37 0.02 0.02) = 0.068% QG2 ILE 29 - HE3 LYS+ 113 1.389% * 0.0644% (0.36 0.02 0.02) = 0.064% HG12 ILE 68 - HE3 LYS+ 113 1.389% * 0.0644% (0.36 0.02 0.02) = 0.064% QG2 VAL 73 - HE2 LYS+ 117 1.389% * 0.0634% (0.35 0.02 0.02) = 0.063% HD3 LYS+ 120 - HE2 LYS+ 117 1.389% * 0.0634% (0.35 0.02 0.02) = 0.063% HG3 LYS+ 63 - HE3 LYS+ 113 1.389% * 0.0545% (0.30 0.02 0.02) = 0.054% QG2 VAL 99 - HE3 LYS+ 113 1.389% * 0.0545% (0.30 0.02 0.02) = 0.054% QG2 VAL 73 - HE3 LYS+ 113 1.389% * 0.0511% (0.28 0.02 0.02) = 0.051% HD3 LYS+ 120 - HE3 LYS+ 113 1.389% * 0.0511% (0.28 0.02 0.02) = 0.051% QG1 VAL 105 - HE3 LYS+ 55 1.389% * 0.0396% (0.22 0.02 0.02) = 0.040% QD1 LEU 17 - HE3 LYS+ 55 1.389% * 0.0395% (0.22 0.02 0.02) = 0.039% HG12 ILE 29 - HE3 LYS+ 55 1.389% * 0.0343% (0.19 0.02 0.02) = 0.034% QG2 VAL 62 - HE3 LYS+ 55 1.389% * 0.0330% (0.18 0.02 0.02) = 0.033% HG12 ILE 68 - HE3 LYS+ 55 1.389% * 0.0302% (0.17 0.02 0.02) = 0.030% QG2 ILE 29 - HE3 LYS+ 55 1.389% * 0.0302% (0.17 0.02 0.02) = 0.030% HG LEU 74 - HE3 LYS+ 55 1.389% * 0.0262% (0.14 0.02 0.02) = 0.026% HG3 LYS+ 63 - HE3 LYS+ 55 1.389% * 0.0256% (0.14 0.02 0.02) = 0.026% QG2 VAL 99 - HE3 LYS+ 55 1.389% * 0.0256% (0.14 0.02 0.02) = 0.026% HD3 LYS+ 120 - HE3 LYS+ 55 1.389% * 0.0240% (0.13 0.02 0.02) = 0.024% QG2 VAL 73 - HE3 LYS+ 55 1.389% * 0.0240% (0.13 0.02 0.02) = 0.024% QD1 ILE 100 - HE2 LYS+ 66 1.389% * 0.0192% (0.11 0.02 4.57) = 0.019% QD1 ILE 100 - HG3 GLU- 18 1.389% * 0.0192% (0.11 0.02 0.02) = 0.019% QD1 ILE 100 - HE2 LYS+ 117 1.389% * 0.0169% (0.09 0.02 0.02) = 0.017% QD1 ILE 100 - HE3 LYS+ 113 1.389% * 0.0136% (0.08 0.02 0.02) = 0.014% QD1 ILE 100 - HE3 LYS+ 55 1.389% * 0.0064% (0.04 0.02 0.02) = 0.006% Peak 1667 (0.93, 2.87, 42.07 ppm): 18 chemical-shift based assignments, quality = 0.248, support = 3.78, residual support = 50.7: QD1 LEU 17 - HD3 PRO 52 5.556% * 18.0218% (0.33 5.32 73.75) = 18.022% kept HG LEU 74 - HD3 PRO 52 5.556% * 16.7498% (0.23 7.11 147.26) = 16.750% kept QG2 VAL 73 - HD3 PRO 52 5.556% * 9.1962% (0.31 2.89 10.98) = 9.196% kept QG1 VAL 105 - HD3 PRO 52 5.556% * 9.1730% (0.32 2.79 15.14) = 9.173% kept HG12 ILE 29 - HD3 PRO 52 5.556% * 6.6764% (0.22 3.00 34.15) = 6.676% kept HD3 LYS+ 120 - HD3 PRO 52 5.556% * 6.4570% (0.31 2.03 9.87) = 6.457% kept QG2 VAL 99 - HD3 PRO 52 5.556% * 6.0998% (0.32 1.85 3.23) = 6.100% kept QG2 ILE 29 - HD3 PRO 52 5.556% * 4.7656% (0.18 2.67 34.15) = 4.766% kept HG12 ILE 68 - HD3 PRO 52 5.556% * 4.6602% (0.18 2.61 49.85) = 4.660% kept HG13 ILE 68 - HD3 PRO 52 5.556% * 4.0846% (0.11 3.60 49.85) = 4.085% kept QD1 LEU 67 - HD3 PRO 52 5.556% * 2.9195% (0.09 3.19 17.22) = 2.920% kept QG2 VAL 62 - HD3 PRO 52 5.556% * 2.7719% (0.20 1.33 9.00) = 2.772% kept QG2 VAL 105 - HD3 PRO 52 5.556% * 1.8722% (0.06 2.91 15.14) = 1.872% kept HG2 LYS+ 78 - HD3 PRO 52 5.556% * 1.7534% (0.11 1.55 2.50) = 1.753% kept QG1 VAL 47 - HD3 PRO 52 5.556% * 1.5014% (0.07 2.07 4.29) = 1.501% kept QD1 ILE 100 - HD3 PRO 52 5.556% * 1.3606% (0.08 1.72 10.33) = 1.361% kept HG3 LYS+ 63 - HD3 PRO 52 5.556% * 1.0783% (0.14 0.78 0.02) = 1.078% kept QG2 VAL 87 - HD3 PRO 52 5.556% * 0.8582% (0.10 0.84 1.00) = 0.858% Peak 1668 (0.93, 2.77, 42.02 ppm): 60 chemical-shift based assignments, quality = 0.262, support = 3.81, residual support = 53.7: QD1 LEU 17 - HD3 PRO 52 1.667% * 19.7734% (0.35 5.32 73.75) = 19.773% kept HG LEU 74 - HD3 PRO 52 1.667% * 17.3837% (0.23 7.11 147.26) = 17.384% kept QG1 VAL 105 - HD3 PRO 52 1.667% * 10.2907% (0.35 2.79 15.14) = 10.291% kept HG12 ILE 29 - HD3 PRO 52 1.667% * 8.9471% (0.28 3.00 34.15) = 8.947% kept QG2 VAL 73 - HD3 PRO 52 1.667% * 7.3923% (0.24 2.89 10.98) = 7.392% kept QG2 ILE 29 - HD3 PRO 52 1.667% * 6.8268% (0.24 2.67 34.15) = 6.827% kept HG12 ILE 68 - HD3 PRO 52 1.667% * 6.6758% (0.24 2.61 49.85) = 6.676% kept HD3 LYS+ 120 - HD3 PRO 52 1.667% * 5.1904% (0.24 2.03 9.87) = 5.190% kept QG2 VAL 99 - HD3 PRO 52 1.667% * 5.0135% (0.25 1.85 3.23) = 5.013% kept QG2 VAL 62 - HD3 PRO 52 1.667% * 3.7982% (0.27 1.33 9.00) = 3.798% kept HG13 ILE 68 - HD3 PRO 52 1.667% * 2.3526% (0.06 3.60 49.85) = 2.353% kept HG3 LYS+ 63 - HD3 PRO 52 1.667% * 1.6512% (0.20 0.78 0.02) = 1.651% kept QD1 ILE 100 - HD3 PRO 52 1.667% * 1.1271% (0.06 1.72 10.33) = 1.127% kept HG LEU 74 - HE3 LYS+ 20 1.667% * 1.0175% (0.05 1.84 8.97) = 1.018% kept HG2 LYS+ 78 - HD3 PRO 52 1.667% * 1.0099% (0.06 1.55 2.50) = 1.010% kept QG2 VAL 87 - HD3 PRO 52 1.667% * 0.4835% (0.05 0.84 1.00) = 0.483% QD1 LEU 17 - HE3 LYS+ 32 1.667% * 0.0686% (0.32 0.02 0.42) = 0.069% QG1 VAL 105 - HE3 LYS+ 32 1.667% * 0.0682% (0.32 0.02 0.02) = 0.068% HG12 ILE 29 - HE3 LYS+ 32 1.667% * 0.0551% (0.26 0.02 0.02) = 0.055% QG2 VAL 62 - HE3 LYS+ 32 1.667% * 0.0526% (0.25 0.02 0.02) = 0.053% QG2 VAL 99 - HE3 LYS+ 32 1.667% * 0.0499% (0.23 0.02 0.02) = 0.050% QG2 ILE 29 - HE3 LYS+ 32 1.667% * 0.0472% (0.22 0.02 0.02) = 0.047% HG12 ILE 68 - HE3 LYS+ 32 1.667% * 0.0472% (0.22 0.02 0.02) = 0.047% HD3 LYS+ 120 - HE3 LYS+ 32 1.667% * 0.0472% (0.22 0.02 0.02) = 0.047% QG2 VAL 73 - HE3 LYS+ 32 1.667% * 0.0472% (0.22 0.02 0.02) = 0.047% HG LEU 74 - HE3 LYS+ 32 1.667% * 0.0451% (0.21 0.02 0.11) = 0.045% HG3 LYS+ 63 - HE3 LYS+ 32 1.667% * 0.0389% (0.18 0.02 0.02) = 0.039% QD1 LEU 17 - HE3 LYS+ 111 1.667% * 0.0350% (0.16 0.02 0.02) = 0.035% QG1 VAL 105 - HE3 LYS+ 111 1.667% * 0.0347% (0.16 0.02 0.02) = 0.035% HG12 ILE 29 - HE3 LYS+ 111 1.667% * 0.0281% (0.13 0.02 0.02) = 0.028% QG2 VAL 62 - HE3 LYS+ 111 1.667% * 0.0268% (0.13 0.02 0.02) = 0.027% QG2 VAL 99 - HE3 LYS+ 111 1.667% * 0.0255% (0.12 0.02 0.02) = 0.025% HG12 ILE 68 - HE3 LYS+ 111 1.667% * 0.0241% (0.11 0.02 0.02) = 0.024% QG2 ILE 29 - HE3 LYS+ 111 1.667% * 0.0241% (0.11 0.02 0.02) = 0.024% QG2 VAL 73 - HE3 LYS+ 111 1.667% * 0.0241% (0.11 0.02 0.02) = 0.024% HD3 LYS+ 120 - HE3 LYS+ 111 1.667% * 0.0241% (0.11 0.02 0.02) = 0.024% HG LEU 74 - HE3 LYS+ 111 1.667% * 0.0230% (0.11 0.02 0.02) = 0.023% HG3 LYS+ 63 - HE3 LYS+ 111 1.667% * 0.0198% (0.09 0.02 0.02) = 0.020% QD1 LEU 17 - HE3 LYS+ 20 1.667% * 0.0168% (0.08 0.02 0.02) = 0.017% QG1 VAL 105 - HE3 LYS+ 20 1.667% * 0.0167% (0.08 0.02 0.02) = 0.017% HG12 ILE 29 - HE3 LYS+ 20 1.667% * 0.0135% (0.06 0.02 0.02) = 0.013% QG2 VAL 62 - HE3 LYS+ 20 1.667% * 0.0129% (0.06 0.02 0.02) = 0.013% QG2 VAL 99 - HE3 LYS+ 20 1.667% * 0.0122% (0.06 0.02 0.02) = 0.012% QD1 ILE 100 - HE3 LYS+ 32 1.667% * 0.0121% (0.06 0.02 0.02) = 0.012% HG13 ILE 68 - HE3 LYS+ 32 1.667% * 0.0120% (0.06 0.02 0.02) = 0.012% HG2 LYS+ 78 - HE3 LYS+ 32 1.667% * 0.0120% (0.06 0.02 0.02) = 0.012% QG2 ILE 29 - HE3 LYS+ 20 1.667% * 0.0116% (0.05 0.02 0.02) = 0.012% HG12 ILE 68 - HE3 LYS+ 20 1.667% * 0.0116% (0.05 0.02 0.10) = 0.012% QG2 VAL 73 - HE3 LYS+ 20 1.667% * 0.0116% (0.05 0.02 0.02) = 0.012% HD3 LYS+ 120 - HE3 LYS+ 20 1.667% * 0.0116% (0.05 0.02 0.02) = 0.012% QG2 VAL 87 - HE3 LYS+ 32 1.667% * 0.0106% (0.05 0.02 0.02) = 0.011% HG3 LYS+ 63 - HE3 LYS+ 20 1.667% * 0.0095% (0.04 0.02 0.02) = 0.010% QD1 ILE 100 - HE3 LYS+ 111 1.667% * 0.0062% (0.03 0.02 0.02) = 0.006% HG13 ILE 68 - HE3 LYS+ 111 1.667% * 0.0061% (0.03 0.02 0.02) = 0.006% HG2 LYS+ 78 - HE3 LYS+ 111 1.667% * 0.0061% (0.03 0.02 0.02) = 0.006% QG2 VAL 87 - HE3 LYS+ 111 1.667% * 0.0054% (0.03 0.02 0.02) = 0.005% QD1 ILE 100 - HE3 LYS+ 20 1.667% * 0.0030% (0.01 0.02 0.02) = 0.003% HG2 LYS+ 78 - HE3 LYS+ 20 1.667% * 0.0029% (0.01 0.02 0.02) = 0.003% HG13 ILE 68 - HE3 LYS+ 20 1.667% * 0.0029% (0.01 0.02 0.10) = 0.003% QG2 VAL 87 - HE3 LYS+ 20 1.667% * 0.0026% (0.01 0.02 0.02) = 0.003% Peak 1669 (0.73, 3.00, 42.26 ppm): 72 chemical-shift based assignments, quality = 0.313, support = 1.82, residual support = 19.8: O HG3 LYS+ 66 - HE2 LYS+ 66 1.389% * 39.8916% (0.41 10.0 1.00 8.10) = 39.892% kept QD1 ILE 68 - HD3 PRO 52 1.389% * 9.2283% (0.35 1.0 2.65 49.85) = 9.228% kept QD1 LEU 9 - HD3 PRO 52 1.389% * 7.2932% (0.34 1.0 2.21 18.97) = 7.293% kept QD2 LEU 9 - HD3 PRO 52 1.389% * 6.0465% (0.35 1.0 1.74 18.97) = 6.047% kept QG2 ILE 48 - HD3 PRO 52 1.389% * 6.0465% (0.17 1.0 3.57 18.33) = 6.046% kept HG3 LYS+ 66 - HD3 PRO 52 1.389% * 5.8891% (0.30 1.0 2.02 11.36) = 5.889% kept HG2 LYS+ 120 - HD3 PRO 52 1.389% * 5.3078% (0.34 1.0 1.58 9.87) = 5.308% kept HG LEU 74 - HD3 PRO 52 1.389% * 4.1882% (0.06 1.0 7.11 147.26) = 4.188% kept QG2 ILE 101 - HD3 PRO 52 1.389% * 2.8653% (0.13 1.0 2.19 15.01) = 2.865% kept QG2 VAL 40 - HD3 PRO 52 1.389% * 2.5701% (0.33 1.0 0.80 0.02) = 2.570% kept HG LEU 74 - HE2 LYS+ 66 1.389% * 2.1366% (0.08 1.0 2.65 12.29) = 2.137% kept HG2 LYS+ 120 - HG3 GLU- 18 1.389% * 1.5334% (0.55 1.0 0.28 0.02) = 1.533% kept HB2 LEU 9 - HD3 PRO 52 1.389% * 1.1851% (0.05 1.0 2.20 18.97) = 1.185% kept HG2 PRO 59 - HD3 PRO 52 1.389% * 1.1033% (0.05 1.0 2.05 3.31) = 1.103% kept HG LEU 74 - HG3 GLU- 18 1.389% * 0.4931% (0.10 1.0 0.52 0.65) = 0.493% HG3 LYS+ 44 - HD3 PRO 52 1.389% * 0.4677% (0.05 1.0 0.87 1.28) = 0.468% QD1 ILE 68 - HE2 LYS+ 117 1.389% * 0.1383% (0.70 1.0 0.02 0.02) = 0.138% QD2 LEU 9 - HE2 LYS+ 117 1.389% * 0.1383% (0.70 1.0 0.02 0.02) = 0.138% HG2 LYS+ 120 - HE2 LYS+ 117 1.389% * 0.1335% (0.68 1.0 0.02 0.02) = 0.133% QD1 LEU 9 - HE2 LYS+ 117 1.389% * 0.1309% (0.67 1.0 0.02 0.02) = 0.131% QG2 VAL 40 - HE2 LYS+ 117 1.389% * 0.1277% (0.65 1.0 0.02 0.02) = 0.128% HG3 LYS+ 66 - HE2 LYS+ 117 1.389% * 0.1155% (0.59 1.0 0.02 0.02) = 0.116% QD2 LEU 9 - HG3 GLU- 18 1.389% * 0.1129% (0.57 1.0 0.02 0.02) = 0.113% QD1 ILE 68 - HG3 GLU- 18 1.389% * 0.1129% (0.57 1.0 0.02 0.02) = 0.113% QD1 LEU 9 - HG3 GLU- 18 1.389% * 0.1068% (0.54 1.0 0.02 0.02) = 0.107% QG2 VAL 40 - HG3 GLU- 18 1.389% * 0.1043% (0.53 1.0 0.02 0.02) = 0.104% QD2 LEU 9 - HE3 LYS+ 113 1.389% * 0.1016% (0.52 1.0 0.02 0.02) = 0.102% QD1 ILE 68 - HE3 LYS+ 113 1.389% * 0.1016% (0.52 1.0 0.02 0.02) = 0.102% HG2 LYS+ 120 - HE3 LYS+ 113 1.389% * 0.0980% (0.50 1.0 0.02 0.02) = 0.098% QD2 LEU 9 - HE3 LYS+ 55 1.389% * 0.0970% (0.49 1.0 0.02 0.02) = 0.097% QD1 ILE 68 - HE3 LYS+ 55 1.389% * 0.0970% (0.49 1.0 0.02 0.02) = 0.097% QD1 LEU 9 - HE3 LYS+ 113 1.389% * 0.0961% (0.49 1.0 0.02 0.02) = 0.096% QD1 ILE 68 - HE2 LYS+ 66 1.389% * 0.0955% (0.49 1.0 0.02 0.02) = 0.096% QD2 LEU 9 - HE2 LYS+ 66 1.389% * 0.0955% (0.49 1.0 0.02 0.02) = 0.096% HG3 LYS+ 66 - HG3 GLU- 18 1.389% * 0.0943% (0.48 1.0 0.02 0.02) = 0.094% QG2 VAL 40 - HE3 LYS+ 113 1.389% * 0.0938% (0.48 1.0 0.02 0.02) = 0.094% HG2 LYS+ 120 - HE3 LYS+ 55 1.389% * 0.0936% (0.48 1.0 0.02 0.02) = 0.094% HG2 LYS+ 120 - HE2 LYS+ 66 1.389% * 0.0922% (0.47 1.0 0.02 0.02) = 0.092% QD1 LEU 9 - HE3 LYS+ 55 1.389% * 0.0918% (0.47 1.0 0.02 0.02) = 0.092% QD1 LEU 9 - HE2 LYS+ 66 1.389% * 0.0904% (0.46 1.0 0.02 0.02) = 0.090% QG2 VAL 40 - HE3 LYS+ 55 1.389% * 0.0896% (0.46 1.0 0.02 0.02) = 0.090% HG LEU 74 - HE3 LYS+ 113 1.389% * 0.0885% (0.09 1.0 0.10 0.02) = 0.089% QG2 VAL 40 - HE2 LYS+ 66 1.389% * 0.0882% (0.45 1.0 0.02 0.02) = 0.088% HG3 LYS+ 66 - HE3 LYS+ 113 1.389% * 0.0848% (0.43 1.0 0.02 0.02) = 0.085% HG3 LYS+ 66 - HE3 LYS+ 55 1.389% * 0.0810% (0.41 1.0 0.02 0.02) = 0.081% QG2 ILE 48 - HE2 LYS+ 117 1.389% * 0.0673% (0.34 1.0 0.02 0.02) = 0.067% QG2 ILE 48 - HG3 GLU- 18 1.389% * 0.0550% (0.28 1.0 0.02 0.02) = 0.055% QG2 ILE 101 - HE2 LYS+ 117 1.389% * 0.0519% (0.26 1.0 0.02 0.02) = 0.052% QG2 ILE 48 - HE3 LYS+ 113 1.389% * 0.0494% (0.25 1.0 0.02 0.02) = 0.049% QG2 ILE 48 - HE3 LYS+ 55 1.389% * 0.0472% (0.24 1.0 0.02 0.02) = 0.047% QG2 ILE 48 - HE2 LYS+ 66 1.389% * 0.0465% (0.24 1.0 0.02 0.02) = 0.046% QG2 ILE 101 - HG3 GLU- 18 1.389% * 0.0424% (0.22 1.0 0.02 0.02) = 0.042% QG2 ILE 101 - HE3 LYS+ 113 1.389% * 0.0381% (0.19 1.0 0.02 0.02) = 0.038% QG2 ILE 101 - HE3 LYS+ 55 1.389% * 0.0364% (0.19 1.0 0.02 0.02) = 0.036% QG2 ILE 101 - HE2 LYS+ 66 1.389% * 0.0358% (0.18 1.0 0.02 3.58) = 0.036% HG LEU 74 - HE2 LYS+ 117 1.389% * 0.0234% (0.12 1.0 0.02 0.02) = 0.023% HG2 PRO 59 - HE2 LYS+ 117 1.389% * 0.0213% (0.11 1.0 0.02 0.02) = 0.021% HB2 LEU 9 - HE2 LYS+ 117 1.389% * 0.0213% (0.11 1.0 0.02 0.02) = 0.021% HG3 LYS+ 44 - HE2 LYS+ 117 1.389% * 0.0213% (0.11 1.0 0.02 0.02) = 0.021% HG2 PRO 59 - HG3 GLU- 18 1.389% * 0.0174% (0.09 1.0 0.02 0.02) = 0.017% HG3 LYS+ 44 - HG3 GLU- 18 1.389% * 0.0174% (0.09 1.0 0.02 0.02) = 0.017% HB2 LEU 9 - HG3 GLU- 18 1.389% * 0.0174% (0.09 1.0 0.02 0.02) = 0.017% HG LEU 74 - HE3 LYS+ 55 1.389% * 0.0164% (0.08 1.0 0.02 0.02) = 0.016% HG2 PRO 59 - HE3 LYS+ 113 1.389% * 0.0157% (0.08 1.0 0.02 0.02) = 0.016% HG3 LYS+ 44 - HE3 LYS+ 113 1.389% * 0.0157% (0.08 1.0 0.02 0.02) = 0.016% HB2 LEU 9 - HE3 LYS+ 113 1.389% * 0.0157% (0.08 1.0 0.02 0.02) = 0.016% HG2 PRO 59 - HE3 LYS+ 55 1.389% * 0.0150% (0.08 1.0 0.02 0.02) = 0.015% HB2 LEU 9 - HE3 LYS+ 55 1.389% * 0.0150% (0.08 1.0 0.02 0.02) = 0.015% HG3 LYS+ 44 - HE3 LYS+ 55 1.389% * 0.0150% (0.08 1.0 0.02 0.02) = 0.015% HB2 LEU 9 - HE2 LYS+ 66 1.389% * 0.0147% (0.08 1.0 0.02 0.02) = 0.015% HG2 PRO 59 - HE2 LYS+ 66 1.389% * 0.0147% (0.08 1.0 0.02 0.02) = 0.015% HG3 LYS+ 44 - HE2 LYS+ 66 1.389% * 0.0147% (0.08 1.0 0.02 0.02) = 0.015% Peak 1670 (0.69, 2.61, 42.15 ppm): 20 chemical-shift based assignments, quality = 0.313, support = 2.94, residual support = 25.4: QD1 ILE 19 - HD3 PRO 52 5.000% * 14.3674% (0.27 4.64 55.16) = 14.367% kept HG12 ILE 19 - HD3 PRO 52 5.000% * 13.1205% (0.24 4.75 55.16) = 13.120% kept QG2 VAL 94 - HD3 PRO 52 5.000% * 10.5930% (0.25 3.68 20.40) = 10.593% kept QD1 ILE 19 - HE2 LYS+ 20 5.000% * 10.3180% (0.55 1.61 13.20) = 10.318% kept HG12 ILE 19 - HE2 LYS+ 20 5.000% * 10.2536% (0.49 1.80 13.20) = 10.254% kept HG LEU 67 - HD3 PRO 52 5.000% * 8.2799% (0.28 2.54 17.22) = 8.280% kept HB2 LEU 9 - HD3 PRO 52 5.000% * 7.0204% (0.27 2.20 18.97) = 7.020% kept HG2 PRO 59 - HD3 PRO 52 5.000% * 6.5361% (0.27 2.05 3.31) = 6.536% kept QG2 ILE 48 - HD3 PRO 52 5.000% * 6.4713% (0.16 3.57 18.33) = 6.471% kept QG2 VAL 94 - HE2 LYS+ 20 5.000% * 5.4254% (0.51 0.91 5.49) = 5.425% kept QG2 ILE 101 - HD3 PRO 52 5.000% * 4.8902% (0.19 2.19 15.01) = 4.890% kept QG1 VAL 62 - HD3 PRO 52 5.000% * 1.6678% (0.09 1.57 9.00) = 1.668% kept QG2 VAL 40 - HD3 PRO 52 5.000% * 0.4254% (0.05 0.80 0.02) = 0.425% HG LEU 67 - HE2 LYS+ 20 5.000% * 0.1348% (0.58 0.02 0.02) = 0.135% HG2 PRO 59 - HE2 LYS+ 20 5.000% * 0.1316% (0.57 0.02 0.02) = 0.132% HB2 LEU 9 - HE2 LYS+ 20 5.000% * 0.1316% (0.57 0.02 0.02) = 0.132% QG2 ILE 101 - HE2 LYS+ 20 5.000% * 0.0922% (0.40 0.02 0.02) = 0.092% QG2 ILE 48 - HE2 LYS+ 20 5.000% * 0.0750% (0.32 0.02 0.02) = 0.075% QG1 VAL 62 - HE2 LYS+ 20 5.000% * 0.0440% (0.19 0.02 0.02) = 0.044% QG2 VAL 40 - HE2 LYS+ 20 5.000% * 0.0220% (0.09 0.02 0.02) = 0.022% Peak 1671 (0.69, 1.57, 42.22 ppm): 27 chemical-shift based assignments, quality = 0.556, support = 3.87, residual support = 23.2: O QD1 ILE 19 - HB ILE 19 3.704% * 48.8342% (0.61 10.0 3.60 24.97) = 48.834% kept O HG12 ILE 19 - HB ILE 19 3.704% * 44.1870% (0.55 10.0 4.74 24.97) = 44.187% kept QG2 VAL 94 - HB ILE 19 3.704% * 2.1781% (0.58 1.0 0.95 0.15) = 2.178% kept QD1 ILE 19 - HD3 PRO 52 3.704% * 0.9056% (0.05 1.0 4.64 55.16) = 0.906% HG12 ILE 19 - HD3 PRO 52 3.704% * 0.8381% (0.04 1.0 4.75 55.16) = 0.838% QG2 VAL 94 - HD3 PRO 52 3.704% * 0.6736% (0.05 1.0 3.68 20.40) = 0.674% HG LEU 67 - HD3 PRO 52 3.704% * 0.4948% (0.05 1.0 2.54 17.22) = 0.495% HB2 LEU 9 - HD3 PRO 52 3.704% * 0.4176% (0.05 1.0 2.20 18.97) = 0.418% HG2 PRO 59 - HD3 PRO 52 3.704% * 0.3888% (0.05 1.0 2.05 3.31) = 0.389% QG2 ILE 48 - HD3 PRO 52 3.704% * 0.3666% (0.03 1.0 3.57 18.33) = 0.367% QG2 ILE 101 - HD3 PRO 52 3.704% * 0.2808% (0.03 1.0 2.19 15.01) = 0.281% QG1 VAL 62 - HD3 PRO 52 3.704% * 0.1129% (0.02 1.0 1.57 9.00) = 0.113% HG LEU 67 - HB ILE 19 3.704% * 0.0488% (0.61 1.0 0.02 0.02) = 0.049% HB2 LEU 9 - HB ILE 19 3.704% * 0.0474% (0.59 1.0 0.02 0.02) = 0.047% HG2 PRO 59 - HB ILE 19 3.704% * 0.0474% (0.59 1.0 0.02 0.02) = 0.047% QG2 ILE 101 - HB ILE 19 3.704% * 0.0321% (0.40 1.0 0.02 0.02) = 0.032% QG2 ILE 48 - HB ILE 19 3.704% * 0.0257% (0.32 1.0 0.02 0.02) = 0.026% QG1 VAL 62 - HB ILE 19 3.704% * 0.0180% (0.23 1.0 0.02 0.02) = 0.018% QD1 ILE 19 - HB3 LEU 90 3.704% * 0.0139% (0.17 1.0 0.02 0.02) = 0.014% HG LEU 67 - HB3 LEU 90 3.704% * 0.0139% (0.17 1.0 0.02 0.02) = 0.014% HB2 LEU 9 - HB3 LEU 90 3.704% * 0.0135% (0.17 1.0 0.02 0.02) = 0.014% HG2 PRO 59 - HB3 LEU 90 3.704% * 0.0135% (0.17 1.0 0.02 0.02) = 0.014% QG2 VAL 94 - HB3 LEU 90 3.704% * 0.0131% (0.16 1.0 0.02 0.02) = 0.013% HG12 ILE 19 - HB3 LEU 90 3.704% * 0.0126% (0.16 1.0 0.02 0.02) = 0.013% QG2 ILE 101 - HB3 LEU 90 3.704% * 0.0092% (0.11 1.0 0.02 0.02) = 0.009% QG2 ILE 48 - HB3 LEU 90 3.704% * 0.0073% (0.09 1.0 0.02 0.02) = 0.007% QG1 VAL 62 - HB3 LEU 90 3.704% * 0.0051% (0.06 1.0 0.02 0.02) = 0.005% Peak 1672 (0.02, 1.57, 42.22 ppm): 3 chemical-shift based assignments, quality = 0.26, support = 3.45, residual support = 25.5: O QG2 ILE 19 - HB ILE 19 33.333% * 98.0773% (0.27 10.0 3.43 24.97) = 98.077% kept QG2 ILE 19 - HD3 PRO 52 33.333% * 1.8908% (0.02 1.0 4.73 55.16) = 1.891% kept QG2 ILE 19 - HB3 LEU 90 33.333% * 0.0319% (0.09 1.0 0.02 0.02) = 0.032% Peak 1674 (8.88, 1.62, 41.82 ppm): 3 chemical-shift based assignments, quality = 0.0513, support = 2.54, residual support = 28.3: HN ILE 68 - HD3 PRO 52 33.333% * 53.2861% (0.05 3.21 49.85) = 53.286% kept HN ASP- 36 - HD3 PRO 52 33.333% * 37.1176% (0.07 1.59 2.52) = 37.118% kept HN GLN 102 - HD3 PRO 52 33.333% * 9.5963% (0.01 2.57 8.09) = 9.596% kept Peak 1675 (7.35, 2.80, 41.80 ppm): 27 chemical-shift based assignments, quality = 0.35, support = 3.58, residual support = 80.7: HE21 GLN 16 - HD3 PRO 52 3.704% * 26.7179% (0.37 7.09 258.54) = 26.718% kept HZ PHE 34 - HE3 LYS+ 32 3.704% * 11.2811% (0.45 2.48 12.58) = 11.281% kept HZ2 TRP 51 - HD3 PRO 52 3.704% * 10.5246% (0.28 3.73 45.43) = 10.525% kept QE PHE 34 - HE3 LYS+ 32 3.704% * 10.3962% (0.45 2.28 12.58) = 10.396% kept HE21 GLN 16 - HE3 LYS+ 32 3.704% * 10.0342% (0.60 1.65 10.54) = 10.034% kept HZ PHE 34 - HD3 PRO 52 3.704% * 6.1766% (0.28 2.19 9.66) = 6.177% kept QE PHE 34 - HD3 PRO 52 3.704% * 5.0285% (0.28 1.78 9.66) = 5.029% kept HE22 GLN 102 - HD3 PRO 52 3.704% * 4.2590% (0.16 2.66 8.09) = 4.259% kept QD PHE 34 - HE3 LYS+ 32 3.704% * 3.6029% (0.17 2.07 12.58) = 3.603% kept HE ARG+ 53 - HD3 PRO 52 3.704% * 3.0867% (0.13 2.33 21.15) = 3.087% kept QD PHE 34 - HD3 PRO 52 3.704% * 2.6011% (0.11 2.41 9.66) = 2.601% kept HZ2 TRP 51 - HE3 LYS+ 32 3.704% * 2.5055% (0.45 0.55 0.33) = 2.505% kept HN ARG+ 84 - HD3 PRO 52 3.704% * 1.4025% (0.07 2.06 11.22) = 1.402% kept HN VAL 47 - HD3 PRO 52 3.704% * 1.3828% (0.09 1.60 4.29) = 1.383% kept HE21 GLN 16 - HE3 LYS+ 111 3.704% * 0.1814% (0.89 0.02 0.02) = 0.181% HZ2 TRP 51 - HE3 LYS+ 111 3.704% * 0.1359% (0.67 0.02 0.02) = 0.136% QE PHE 34 - HE3 LYS+ 111 3.704% * 0.1359% (0.67 0.02 0.02) = 0.136% HZ PHE 34 - HE3 LYS+ 111 3.704% * 0.1359% (0.67 0.02 0.02) = 0.136% HE22 GLN 102 - HE3 LYS+ 111 3.704% * 0.0769% (0.38 0.02 0.02) = 0.077% HE ARG+ 53 - HE3 LYS+ 111 3.704% * 0.0638% (0.31 0.02 0.02) = 0.064% QD PHE 34 - HE3 LYS+ 111 3.704% * 0.0520% (0.26 0.02 0.02) = 0.052% HE22 GLN 102 - HE3 LYS+ 32 3.704% * 0.0516% (0.25 0.02 0.02) = 0.052% HE ARG+ 53 - HE3 LYS+ 32 3.704% * 0.0428% (0.21 0.02 0.02) = 0.043% HN VAL 47 - HE3 LYS+ 111 3.704% * 0.0417% (0.21 0.02 0.02) = 0.042% HN ARG+ 84 - HE3 LYS+ 111 3.704% * 0.0328% (0.16 0.02 0.02) = 0.033% HN VAL 47 - HE3 LYS+ 32 3.704% * 0.0279% (0.14 0.02 0.02) = 0.028% HN ARG+ 84 - HE3 LYS+ 32 3.704% * 0.0220% (0.11 0.02 0.02) = 0.022% Peak 1676 (4.98, 1.63, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.0421, support = 3.47, residual support = 42.1: HA ILE 68 - HD3 PRO 52 50.000% * 80.6134% (0.05 3.77 49.85) = 80.613% kept HA PHE 34 - HD3 PRO 52 50.000% * 19.3866% (0.02 2.24 9.66) = 19.387% kept Peak 1679 (3.74, 1.16, 41.79 ppm): 6 chemical-shift based assignments, quality = 0.258, support = 3.23, residual support = 40.3: T HD3 PRO 52 - HB ILE 68 16.667% * 80.4440% (0.25 10.00 3.92 49.85) = 80.444% kept T HA LEU 43 - HB ILE 68 16.667% * 18.7733% (0.31 10.00 0.38 0.95) = 18.773% kept HA ILE 48 - HB ILE 68 16.667% * 0.4635% (0.29 1.00 0.10 0.02) = 0.463% T HA LYS+ 44 - HB ILE 68 16.667% * 0.1709% (0.05 10.00 0.02 0.02) = 0.171% HD3 PRO 104 - HB ILE 68 16.667% * 0.0986% (0.31 1.00 0.02 0.02) = 0.099% HB3 SER 27 - HB ILE 68 16.667% * 0.0497% (0.15 1.00 0.02 0.02) = 0.050% Peak 1682 (2.81, 2.80, 41.87 ppm): 3 diagonal assignments: HE3 LYS+ 111 - HE3 LYS+ 111 (0.97) kept HE3 LYS+ 32 - HE3 LYS+ 32 (0.78) kept HD3 PRO 52 - HD3 PRO 52 (0.34) kept Peak 1683 (2.73, 2.73, 41.82 ppm): 2 diagonal assignments: HB3 ASP- 115 - HB3 ASP- 115 (0.91) kept HD3 PRO 52 - HD3 PRO 52 (0.31) kept Peak 1684 (2.72, 2.54, 41.72 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.27) kept Peak 1687 (2.63, 2.62, 41.91 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.26) kept HB3 ASP- 82 - HB3 ASP- 82 (0.11) kept Peak 1688 (2.55, 2.73, 41.78 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.27) kept Peak 1694 (2.11, 1.16, 41.76 ppm): 13 chemical-shift based assignments, quality = 0.184, support = 2.56, residual support = 31.0: T HD3 PRO 52 - HB ILE 68 7.692% * 61.4485% (0.14 10.00 3.92 49.85) = 61.448% kept T HB3 LEU 43 - HB ILE 68 7.692% * 27.4926% (0.32 10.00 0.38 0.95) = 27.493% kept T HB2 LEU 43 - HB ILE 68 7.692% * 10.3183% (0.12 10.00 0.38 0.95) = 10.318% kept HG3 GLU- 56 - HB ILE 68 7.692% * 0.1441% (0.32 1.00 0.02 0.02) = 0.144% HB3 GLU- 75 - HB ILE 68 7.692% * 0.1396% (0.31 1.00 0.02 0.02) = 0.140% HB VAL 65 - HB ILE 68 7.692% * 0.1104% (0.24 1.00 0.02 0.02) = 0.110% HB VAL 87 - HB ILE 68 7.692% * 0.1049% (0.23 1.00 0.02 0.02) = 0.105% HB VAL 125 - HB ILE 68 7.692% * 0.0594% (0.13 1.00 0.02 0.02) = 0.059% HB2 LYS+ 110 - HB ILE 68 7.692% * 0.0493% (0.11 1.00 0.02 0.02) = 0.049% HD3 LYS+ 110 - HB ILE 68 7.692% * 0.0401% (0.09 1.00 0.02 0.02) = 0.040% HB2 ASP- 28 - HB ILE 68 7.692% * 0.0321% (0.07 1.00 0.02 0.02) = 0.032% HB VAL 47 - HB ILE 68 7.692% * 0.0321% (0.07 1.00 0.02 0.02) = 0.032% HA1 GLY 58 - HB ILE 68 7.692% * 0.0287% (0.06 1.00 0.02 0.02) = 0.029% Peak 1696 (1.59, 2.80, 41.88 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1697 (1.63, 2.10, 41.79 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 1698 (1.44, 2.75, 41.95 ppm): 30 chemical-shift based assignments, quality = 0.259, support = 2.17, residual support = 21.4: T HG LEU 90 - HD3 PRO 52 3.333% * 33.5971% (0.35 10.00 2.09 8.95) = 33.597% kept T HG3 LYS+ 55 - HD3 PRO 52 3.333% * 17.9661% (0.31 10.00 1.23 1.11) = 17.966% kept T HG3 LYS+ 108 - HD3 PRO 52 3.333% * 13.8246% (0.19 10.00 1.56 8.68) = 13.825% kept T HG LEU 74 - HD3 PRO 52 3.333% * 11.1425% (0.12 10.00 7.11 147.26) = 11.143% kept T HD3 LYS+ 113 - HD3 PRO 52 3.333% * 9.8001% (0.29 10.00 0.70 2.45) = 9.800% kept HB3 LYS+ 60 - HD3 PRO 52 3.333% * 3.8498% (0.35 1.00 2.31 6.52) = 3.850% kept T QB ALA 37 - HD3 PRO 52 3.333% * 3.8070% (0.06 10.00 1.29 2.90) = 3.807% kept T QG2 THR 38 - HD3 PRO 52 3.333% * 2.8811% (0.06 10.00 0.98 1.06) = 2.881% kept HB3 LEU 67 - HD3 PRO 52 3.333% * 0.9491% (0.05 1.00 3.66 17.22) = 0.949% HD3 LYS+ 44 - HD3 PRO 52 3.333% * 0.7560% (0.19 1.00 0.86 1.28) = 0.756% T HD3 LYS+ 113 - HB3 ASP- 115 3.333% * 0.4391% (0.46 10.00 0.02 0.02) = 0.439% HG LEU 74 - HE3 LYS+ 20 3.333% * 0.3915% (0.04 1.00 1.84 8.97) = 0.391% HG3 LYS+ 108 - HB3 ASP- 115 3.333% * 0.2106% (0.29 1.00 0.15 0.02) = 0.211% T HD3 LYS+ 113 - HE3 LYS+ 20 3.333% * 0.1070% (0.11 10.00 0.02 0.02) = 0.107% HG LEU 90 - HB3 ASP- 115 3.333% * 0.0526% (0.55 1.00 0.02 0.02) = 0.053% HB3 LYS+ 60 - HB3 ASP- 115 3.333% * 0.0521% (0.55 1.00 0.02 0.02) = 0.052% HG3 LYS+ 55 - HB3 ASP- 115 3.333% * 0.0456% (0.48 1.00 0.02 0.02) = 0.046% HD3 LYS+ 44 - HB3 ASP- 115 3.333% * 0.0277% (0.29 1.00 0.02 0.02) = 0.028% HG LEU 74 - HB3 ASP- 115 3.333% * 0.0174% (0.18 1.00 0.02 0.02) = 0.017% HG LEU 90 - HE3 LYS+ 20 3.333% * 0.0128% (0.13 1.00 0.02 0.02) = 0.013% HB3 LYS+ 60 - HE3 LYS+ 20 3.333% * 0.0127% (0.13 1.00 0.02 0.02) = 0.013% HG3 LYS+ 55 - HE3 LYS+ 20 3.333% * 0.0111% (0.12 1.00 0.02 0.02) = 0.011% QG2 THR 38 - HB3 ASP- 115 3.333% * 0.0092% (0.10 1.00 0.02 0.02) = 0.009% QB ALA 37 - HB3 ASP- 115 3.333% * 0.0092% (0.10 1.00 0.02 0.02) = 0.009% HB3 LEU 67 - HB3 ASP- 115 3.333% * 0.0081% (0.09 1.00 0.02 0.02) = 0.008% HD3 LYS+ 44 - HE3 LYS+ 20 3.333% * 0.0067% (0.07 1.00 0.02 0.02) = 0.007% HG3 LYS+ 108 - HE3 LYS+ 20 3.333% * 0.0067% (0.07 1.00 0.02 0.02) = 0.007% QB ALA 37 - HE3 LYS+ 20 3.333% * 0.0022% (0.02 1.00 0.02 0.02) = 0.002% QG2 THR 38 - HE3 LYS+ 20 3.333% * 0.0022% (0.02 1.00 0.02 0.02) = 0.002% HB3 LEU 67 - HE3 LYS+ 20 3.333% * 0.0020% (0.02 1.00 0.02 0.02) = 0.002% Peak 1699 (1.39, 2.62, 42.03 ppm): 24 chemical-shift based assignments, quality = 0.214, support = 3.36, residual support = 38.5: T HD3 LYS+ 20 - HD3 PRO 52 4.167% * 19.7303% (0.30 1.0 10.00 4.71 48.41) = 19.730% kept T HB2 LYS+ 20 - HD3 PRO 52 4.167% * 15.3831% (0.24 1.0 10.00 4.38 48.41) = 15.383% kept T HB2 LYS+ 120 - HD3 PRO 52 4.167% * 14.6166% (0.23 1.0 10.00 2.25 9.87) = 14.617% kept O HD3 LYS+ 20 - HE2 LYS+ 20 4.167% * 10.8640% (0.28 10.0 1.00 1.20 16.39) = 10.864% kept T HB3 LYS+ 20 - HD3 PRO 52 4.167% * 9.0244% (0.14 1.0 10.00 4.60 48.41) = 9.024% kept T HG LEU 74 - HD3 PRO 52 4.167% * 9.0244% (0.14 1.0 10.00 7.11 147.26) = 9.024% kept T QB ALA 37 - HD3 PRO 52 4.167% * 6.3394% (0.15 1.0 10.00 1.29 2.90) = 6.339% kept T QG2 THR 38 - HD3 PRO 52 4.167% * 4.7976% (0.15 1.0 10.00 0.98 1.06) = 4.798% kept T QG2 THR 39 - HD3 PRO 52 4.167% * 3.7610% (0.21 1.0 10.00 0.54 0.82) = 3.761% kept T HG3 LYS+ 108 - HD3 PRO 52 4.167% * 2.4290% (0.05 1.0 10.00 1.56 8.68) = 2.429% kept T QB ALA 91 - HD3 PRO 52 4.167% * 2.0543% (0.04 1.0 10.00 1.51 4.93) = 2.054% kept QB ALA 42 - HD3 PRO 52 4.167% * 1.0040% (0.18 1.0 1.00 1.76 3.46) = 1.004% kept HG LEU 74 - HE2 LYS+ 20 4.167% * 0.7543% (0.13 1.0 1.00 1.83 8.97) = 0.754% HD3 LYS+ 44 - HD3 PRO 52 4.167% * 0.1328% (0.05 1.0 1.00 0.86 1.28) = 0.133% HB2 LYS+ 20 - HE2 LYS+ 20 4.167% * 0.0141% (0.22 1.0 1.00 0.02 16.39) = 0.014% HB2 LYS+ 120 - HE2 LYS+ 20 4.167% * 0.0134% (0.21 1.0 1.00 0.02 0.02) = 0.013% QG2 THR 39 - HE2 LYS+ 20 4.167% * 0.0126% (0.20 1.0 1.00 0.02 0.02) = 0.013% QB ALA 42 - HE2 LYS+ 20 4.167% * 0.0104% (0.16 1.0 1.00 0.02 0.02) = 0.010% QB ALA 37 - HE2 LYS+ 20 4.167% * 0.0090% (0.14 1.0 1.00 0.02 0.02) = 0.009% QG2 THR 38 - HE2 LYS+ 20 4.167% * 0.0090% (0.14 1.0 1.00 0.02 0.02) = 0.009% HB3 LYS+ 20 - HE2 LYS+ 20 4.167% * 0.0083% (0.13 1.0 1.00 0.02 16.39) = 0.008% HD3 LYS+ 44 - HE2 LYS+ 20 4.167% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 108 - HE2 LYS+ 20 4.167% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.003% QB ALA 91 - HE2 LYS+ 20 4.167% * 0.0025% (0.04 1.0 1.00 0.02 0.02) = 0.002% Peak 1701 (1.20, 1.28, 41.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1703 (1.18, 1.17, 41.87 ppm): 1 diagonal assignment: HB ILE 68 - HB ILE 68 (0.61) kept Peak 1705 (1.17, 2.10, 41.75 ppm): 21 chemical-shift based assignments, quality = 0.51, support = 2.46, residual support = 42.2: HG LEU 74 - HD3 PRO 52 4.762% * 16.7816% (0.18 7.11 147.26) = 16.782% kept HG LEU 74 - HB3 LEU 43 4.762% * 12.7093% (0.94 1.03 2.42) = 12.709% kept HB2 LEU 74 - HD3 PRO 52 4.762% * 9.6339% (0.16 4.63 147.26) = 9.634% kept HG LEU 74 - HB2 LEU 43 4.762% * 9.5218% (0.70 1.03 2.42) = 9.522% kept HB2 LEU 74 - HB3 LEU 43 4.762% * 8.0602% (0.83 0.74 2.42) = 8.060% kept HG3 PRO 59 - HB3 LEU 43 4.762% * 7.8964% (0.92 0.65 0.52) = 7.896% kept HB2 LEU 74 - HB2 LEU 43 4.762% * 6.0387% (0.62 0.74 2.42) = 6.039% kept HG3 PRO 59 - HB2 LEU 43 4.762% * 5.9160% (0.69 0.65 0.52) = 5.916% kept HB3 LYS+ 66 - HD3 PRO 52 4.762% * 5.4582% (0.15 2.72 11.36) = 5.458% kept HG3 PRO 59 - HD3 PRO 52 4.762% * 4.6225% (0.18 2.00 3.31) = 4.623% kept HB ILE 68 - HD3 PRO 52 4.762% * 2.9066% (0.06 3.92 49.85) = 2.907% kept HB3 LYS+ 66 - HB3 LEU 43 4.762% * 2.5343% (0.80 0.24 0.02) = 2.534% kept QG2 THR 106 - HD3 PRO 52 4.762% * 2.2979% (0.17 1.01 5.35) = 2.298% kept HB3 LYS+ 66 - HB2 LEU 43 4.762% * 1.8987% (0.60 0.24 0.02) = 1.899% kept HB ILE 68 - HB3 LEU 43 4.762% * 1.4750% (0.29 0.38 0.95) = 1.475% kept HB ILE 68 - HB2 LEU 43 4.762% * 1.1050% (0.22 0.38 0.95) = 1.105% kept HD3 LYS+ 111 - HD3 PRO 52 4.762% * 0.5791% (0.06 0.71 0.15) = 0.579% QG2 THR 106 - HB3 LEU 43 4.762% * 0.2374% (0.90 0.02 0.02) = 0.237% QG2 THR 106 - HB2 LEU 43 4.762% * 0.1779% (0.68 0.02 0.02) = 0.178% HD3 LYS+ 111 - HB3 LEU 43 4.762% * 0.0856% (0.33 0.02 0.02) = 0.086% HD3 LYS+ 111 - HB2 LEU 43 4.762% * 0.0641% (0.24 0.02 0.02) = 0.064% Peak 1706 (0.87, 1.17, 41.85 ppm): 14 chemical-shift based assignments, quality = 0.436, support = 1.01, residual support = 2.09: HG LEU 74 - HB ILE 68 7.143% * 38.6115% (0.30 1.87 4.53) = 38.612% kept QD1 ILE 100 - HB ILE 68 7.143% * 29.2873% (0.58 0.75 0.97) = 29.287% kept QG2 VAL 122 - HB ILE 68 7.143% * 12.8499% (0.63 0.30 0.02) = 12.850% kept QG1 VAL 122 - HB ILE 68 7.143% * 7.1515% (0.36 0.29 0.02) = 7.151% kept QG2 ILE 100 - HB ILE 68 7.143% * 5.0831% (0.61 0.12 0.97) = 5.083% kept HB ILE 101 - HB ILE 68 7.143% * 3.0422% (0.36 0.12 0.02) = 3.042% kept QD1 LEU 90 - HB ILE 68 7.143% * 0.8019% (0.59 0.02 0.02) = 0.802% QG1 VAL 40 - HB ILE 68 7.143% * 0.6956% (0.51 0.02 0.02) = 0.696% QG2 VAL 125 - HB ILE 68 7.143% * 0.6639% (0.49 0.02 0.02) = 0.664% QG2 VAL 47 - HB ILE 68 7.143% * 0.6639% (0.49 0.02 0.02) = 0.664% HG3 LYS+ 117 - HB ILE 68 7.143% * 0.3571% (0.26 0.02 0.02) = 0.357% QG1 VAL 80 - HB ILE 68 7.143% * 0.3571% (0.26 0.02 0.02) = 0.357% HG2 LYS+ 117 - HB ILE 68 7.143% * 0.2415% (0.18 0.02 0.02) = 0.242% QG2 VAL 13 - HB ILE 68 7.143% * 0.1934% (0.14 0.02 0.02) = 0.193% Peak 1707 (0.75, 2.86, 42.04 ppm): 9 chemical-shift based assignments, quality = 0.178, support = 2.88, residual support = 40.6: HG LEU 74 - HD3 PRO 52 11.111% * 18.1212% (0.07 7.11 147.26) = 18.121% kept HG3 LYS+ 66 - HD3 PRO 52 11.111% * 17.2931% (0.25 2.02 11.36) = 17.293% kept HG12 ILE 100 - HD3 PRO 52 11.111% * 15.6764% (0.22 2.08 10.33) = 15.676% kept QD1 LEU 9 - HD3 PRO 52 11.111% * 14.4838% (0.19 2.21 18.97) = 14.484% kept QD1 ILE 68 - HD3 PRO 52 11.111% * 11.2400% (0.12 2.65 49.85) = 11.240% kept HG3 LYS+ 44 - HD3 PRO 52 11.111% * 9.7077% (0.33 0.87 1.28) = 9.708% kept QD2 LEU 9 - HD3 PRO 52 11.111% * 7.3646% (0.12 1.74 18.97) = 7.365% kept HG2 LYS+ 120 - HD3 PRO 52 11.111% * 4.3722% (0.08 1.58 9.87) = 4.372% kept QG2 VAL 40 - HD3 PRO 52 11.111% * 1.7410% (0.06 0.80 0.02) = 1.741% kept Peak 1708 (0.73, 2.76, 42.04 ppm): 36 chemical-shift based assignments, quality = 0.25, support = 2.58, residual support = 30.0: QD1 ILE 68 - HD3 PRO 52 2.778% * 16.6259% (0.34 2.65 49.85) = 16.626% kept QD1 LEU 9 - HD3 PRO 52 2.778% * 12.8508% (0.32 2.21 18.97) = 12.851% kept QG2 ILE 48 - HD3 PRO 52 2.778% * 11.8007% (0.18 3.57 18.33) = 11.801% kept QD2 LEU 9 - HD3 PRO 52 2.778% * 10.8935% (0.34 1.74 18.97) = 10.894% kept HG3 LYS+ 66 - HD3 PRO 52 2.778% * 10.1939% (0.28 2.02 11.36) = 10.194% kept HG2 LYS+ 120 - HD3 PRO 52 2.778% * 9.7341% (0.34 1.58 9.87) = 9.734% kept HG LEU 74 - HD3 PRO 52 2.778% * 7.4946% (0.06 7.11 147.26) = 7.495% kept QG2 ILE 101 - HD3 PRO 52 2.778% * 5.6671% (0.14 2.19 15.01) = 5.667% kept QG2 VAL 40 - HD3 PRO 52 2.778% * 4.7554% (0.33 0.80 0.02) = 4.755% kept HG LEU 67 - HD3 PRO 52 2.778% * 2.4628% (0.05 2.54 17.22) = 2.463% kept HB2 LEU 9 - HD3 PRO 52 2.778% * 2.4288% (0.06 2.20 18.97) = 2.429% kept HG2 PRO 59 - HD3 PRO 52 2.778% * 2.2612% (0.06 2.05 3.31) = 2.261% kept HG LEU 74 - HE3 LYS+ 20 2.778% * 1.3328% (0.04 1.84 8.97) = 1.333% kept QD2 LEU 9 - HB3 ASP- 115 2.778% * 0.1219% (0.33 0.02 0.02) = 0.122% QD1 ILE 68 - HB3 ASP- 115 2.778% * 0.1219% (0.33 0.02 0.02) = 0.122% HG2 LYS+ 120 - HB3 ASP- 115 2.778% * 0.1198% (0.33 0.02 0.02) = 0.120% QG2 VAL 40 - HB3 ASP- 115 2.778% * 0.1156% (0.32 0.02 0.02) = 0.116% QD1 LEU 9 - HB3 ASP- 115 2.778% * 0.1128% (0.31 0.02 0.02) = 0.113% HG3 LYS+ 66 - HB3 ASP- 115 2.778% * 0.0978% (0.27 0.02 0.02) = 0.098% QD2 LEU 9 - HE3 LYS+ 20 2.778% * 0.0862% (0.24 0.02 0.02) = 0.086% QD1 ILE 68 - HE3 LYS+ 20 2.778% * 0.0862% (0.24 0.02 0.10) = 0.086% HG2 LYS+ 120 - HE3 LYS+ 20 2.778% * 0.0846% (0.23 0.02 0.02) = 0.085% QG2 VAL 40 - HE3 LYS+ 20 2.778% * 0.0817% (0.22 0.02 0.02) = 0.082% QD1 LEU 9 - HE3 LYS+ 20 2.778% * 0.0797% (0.22 0.02 0.02) = 0.080% HG3 LYS+ 66 - HE3 LYS+ 20 2.778% * 0.0691% (0.19 0.02 0.02) = 0.069% QG2 ILE 48 - HB3 ASP- 115 2.778% * 0.0643% (0.18 0.02 0.02) = 0.064% QG2 ILE 101 - HB3 ASP- 115 2.778% * 0.0502% (0.14 0.02 0.02) = 0.050% QG2 ILE 48 - HE3 LYS+ 20 2.778% * 0.0454% (0.12 0.02 0.02) = 0.045% QG2 ILE 101 - HE3 LYS+ 20 2.778% * 0.0355% (0.10 0.02 0.02) = 0.036% HG2 PRO 59 - HB3 ASP- 115 2.778% * 0.0214% (0.06 0.02 0.02) = 0.021% HB2 LEU 9 - HB3 ASP- 115 2.778% * 0.0214% (0.06 0.02 0.02) = 0.021% HG LEU 74 - HB3 ASP- 115 2.778% * 0.0205% (0.06 0.02 0.02) = 0.020% HG LEU 67 - HB3 ASP- 115 2.778% * 0.0189% (0.05 0.02 0.02) = 0.019% HB2 LEU 9 - HE3 LYS+ 20 2.778% * 0.0151% (0.04 0.02 0.02) = 0.015% HG2 PRO 59 - HE3 LYS+ 20 2.778% * 0.0151% (0.04 0.02 0.02) = 0.015% HG LEU 67 - HE3 LYS+ 20 2.778% * 0.0133% (0.04 0.02 0.02) = 0.013% Peak 1709 (0.73, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1710 (0.75, 1.17, 41.89 ppm): 9 chemical-shift based assignments, quality = 0.349, support = 3.64, residual support = 23.5: O QD1 ILE 68 - HB ILE 68 11.111% * 86.2404% (0.35 10.0 4.08 26.86) = 86.240% kept HG3 LYS+ 66 - HB ILE 68 11.111% * 4.7132% (0.62 1.0 0.61 0.02) = 4.713% kept HG LEU 74 - HB ILE 68 11.111% * 3.5877% (0.16 1.0 1.87 4.53) = 3.588% kept HG2 LYS+ 120 - HB ILE 68 11.111% * 2.4412% (0.24 1.0 0.82 5.54) = 2.441% kept HG12 ILE 100 - HB ILE 68 11.111% * 1.8315% (0.38 1.0 0.39 0.97) = 1.832% kept HG3 LYS+ 44 - HB ILE 68 11.111% * 0.9273% (0.62 1.0 0.12 0.02) = 0.927% QD1 LEU 9 - HB ILE 68 11.111% * 0.1244% (0.50 1.0 0.02 0.02) = 0.124% QD2 LEU 9 - HB ILE 68 11.111% * 0.0862% (0.35 1.0 0.02 0.02) = 0.086% QG2 VAL 40 - HB ILE 68 11.111% * 0.0480% (0.19 1.0 0.02 0.02) = 0.048% Peak 1711 (0.70, 1.62, 41.87 ppm): 11 chemical-shift based assignments, quality = 0.0534, support = 3.31, residual support = 28.0: QD1 ILE 19 - HD3 PRO 52 9.091% * 16.9619% (0.05 4.64 55.16) = 16.962% kept HG12 ILE 19 - HD3 PRO 52 9.091% * 14.6853% (0.04 4.75 55.16) = 14.685% kept HG LEU 67 - HD3 PRO 52 9.091% * 12.0996% (0.07 2.54 17.22) = 12.100% kept QG2 VAL 94 - HD3 PRO 52 9.091% * 12.0691% (0.05 3.68 20.40) = 12.069% kept QG2 ILE 48 - HD3 PRO 52 9.091% * 11.7053% (0.05 3.57 18.33) = 11.705% kept HB2 LEU 9 - HD3 PRO 52 9.091% * 10.4431% (0.07 2.20 18.97) = 10.443% kept HG2 PRO 59 - HD3 PRO 52 9.091% * 9.7227% (0.07 2.05 3.31) = 9.723% kept QG2 ILE 101 - HD3 PRO 52 9.091% * 8.3860% (0.05 2.19 15.01) = 8.386% kept HG2 LYS+ 120 - HD3 PRO 52 9.091% * 1.4931% (0.01 1.58 9.87) = 1.493% kept QG1 VAL 62 - HD3 PRO 52 9.091% * 1.4815% (0.01 1.57 9.00) = 1.482% kept QG2 VAL 40 - HD3 PRO 52 9.091% * 0.9523% (0.02 0.80 0.02) = 0.952% Peak 1712 (0.49, 2.10, 41.75 ppm): 3 chemical-shift based assignments, quality = 0.476, support = 2.3, residual support = 35.5: O QD2 LEU 43 - HB3 LEU 43 33.333% * 54.6527% (0.54 10.0 1.81 35.54) = 54.653% kept O QD2 LEU 43 - HB2 LEU 43 33.333% * 45.3357% (0.40 10.0 2.91 35.54) = 45.336% kept QD2 LEU 43 - HD3 PRO 52 33.333% * 0.0116% (0.10 1.0 0.02 1.02) = 0.012% Peak 1713 (0.47, 1.17, 41.84 ppm): 3 chemical-shift based assignments, quality = 0.192, support = 1.75, residual support = 13.7: T QD2 LEU 74 - HB ILE 68 33.333% * 49.4177% (0.15 1.0 10.00 2.09 4.53) = 49.418% kept O QG2 ILE 68 - HB ILE 68 33.333% * 42.4043% (0.17 10.0 1.00 1.54 26.86) = 42.404% kept QD2 LEU 43 - HB ILE 68 33.333% * 8.1780% (0.58 1.0 1.00 0.86 0.95) = 8.178% kept Peak 1714 (-0.08, 1.17, 41.84 ppm): 2 chemical-shift based assignments, quality = 0.184, support = 0.852, residual support = 2.73: T QD1 LEU 43 - HB ILE 68 50.000% * 50.2378% (0.18 10.00 0.86 0.95) = 50.238% kept T QD1 LEU 74 - HB ILE 68 50.000% * 49.7622% (0.18 10.00 0.85 4.53) = 49.762% kept Not enough quality. Peak unassigned. Peak 1715 (9.32, 1.92, 41.46 ppm): 3 chemical-shift based assignments, quality = 0.241, support = 5.35, residual support = 55.4: O HN ILE 29 - HB ILE 29 33.333% * 94.0407% (0.25 10.0 5.55 57.62) = 94.041% kept HN ILE 29 - HB2 LEU 23 33.333% * 3.1745% (0.10 1.0 1.75 7.09) = 3.174% kept HN ILE 29 - HD3 PRO 52 33.333% * 2.7848% (0.05 1.0 2.71 34.15) = 2.785% kept Peak 1717 (2.54, 2.54, 41.71 ppm): 2 diagonal assignments: HB2 ASP- 115 - HB2 ASP- 115 (0.65) kept HD3 PRO 52 - HD3 PRO 52 (0.24) kept Peak 1722 (1.92, 1.73, 41.57 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 1723 (1.73, 1.93, 41.56 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 1724 (1.71, 1.73, 41.57 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 1725 (7.54, 2.64, 41.23 ppm): 8 chemical-shift based assignments, quality = 0.239, support = 4.2, residual support = 103.6: O HN ASP- 82 - HB3 ASP- 82 12.500% * 50.5421% (0.16 10.0 2.69 8.61) = 50.542% kept HE21 GLN 16 - HD3 PRO 52 12.500% * 38.3664% (0.35 1.0 7.09 258.54) = 38.366% kept HN ASP- 82 - HD3 PRO 52 12.500% * 4.4088% (0.23 1.0 1.24 0.65) = 4.409% kept HD22 ASN 119 - HD3 PRO 52 12.500% * 3.0470% (0.13 1.0 1.57 1.80) = 3.047% kept HE21 GLN 16 - HB3 ASP- 82 12.500% * 2.0655% (0.25 1.0 0.54 0.02) = 2.065% kept HN VAL 65 - HD3 PRO 52 12.500% * 1.5152% (0.13 1.0 0.78 0.02) = 1.515% kept HD22 ASN 119 - HB3 ASP- 82 12.500% * 0.0276% (0.09 1.0 0.02 0.02) = 0.028% HN VAL 65 - HB3 ASP- 82 12.500% * 0.0276% (0.09 1.0 0.02 0.02) = 0.028% Peak 1726 (7.55, 2.17, 41.26 ppm): 8 chemical-shift based assignments, quality = 0.145, support = 3.83, residual support = 97.4: O HN ASP- 82 - HB2 ASP- 82 12.500% * 46.7768% (0.09 10.0 2.31 8.61) = 46.777% kept HE21 GLN 16 - HD3 PRO 52 12.500% * 36.0735% (0.20 1.0 7.09 258.54) = 36.074% kept HE21 GLN 16 - HB2 ASP- 82 12.500% * 6.2880% (0.28 1.0 0.88 0.02) = 6.288% kept HD22 ASN 119 - HD3 PRO 52 12.500% * 5.7333% (0.14 1.0 1.57 1.80) = 5.733% kept HN VAL 65 - HD3 PRO 52 12.500% * 2.8511% (0.14 1.0 0.78 0.02) = 2.851% kept HN ASP- 82 - HD3 PRO 52 12.500% * 2.0732% (0.07 1.0 1.24 0.65) = 2.073% kept HD22 ASN 119 - HB2 ASP- 82 12.500% * 0.1020% (0.20 1.0 0.02 0.02) = 0.102% HN VAL 65 - HB2 ASP- 82 12.500% * 0.1020% (0.20 1.0 0.02 0.02) = 0.102% Peak 1727 (4.22, 2.65, 41.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.18) kept Peak 1728 (4.21, 2.17, 41.22 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 1730 (2.97, 1.92, 41.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1732 (2.65, 2.17, 41.24 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.19) kept Peak 1733 (2.17, 2.65, 41.23 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.19) kept Peak 1734 (2.17, 2.17, 41.26 ppm): 2 diagonal assignments: HB2 ASP- 82 - HB2 ASP- 82 (0.27) kept HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 1735 (1.92, 1.92, 41.31 ppm): 2 diagonal assignments: HB ILE 29 - HB ILE 29 (0.96) kept HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1736 (0.95, 1.92, 41.22 ppm): 18 chemical-shift based assignments, quality = 0.789, support = 4.52, residual support = 58.1: O QG2 ILE 29 - HB ILE 29 5.556% * 47.8179% (0.89 10.0 4.78 57.62) = 47.818% kept O HG12 ILE 29 - HB ILE 29 5.556% * 43.8482% (0.81 10.0 4.42 57.62) = 43.848% kept HG LEU 74 - HD3 PRO 52 5.556% * 2.1177% (0.11 1.0 7.11 147.26) = 2.118% kept QD1 LEU 17 - HD3 PRO 52 5.556% * 1.1783% (0.08 1.0 5.32 73.75) = 1.178% kept HG12 ILE 29 - HD3 PRO 52 5.556% * 1.0953% (0.14 1.0 3.00 34.15) = 1.095% kept QG2 ILE 29 - HD3 PRO 52 5.556% * 1.0624% (0.15 1.0 2.67 34.15) = 1.062% kept HG12 ILE 68 - HD3 PRO 52 5.556% * 1.0389% (0.15 1.0 2.61 49.85) = 1.039% kept QG1 VAL 105 - HD3 PRO 52 5.556% * 0.6643% (0.09 1.0 2.79 15.14) = 0.664% QG2 VAL 62 - HD3 PRO 52 5.556% * 0.5037% (0.14 1.0 1.33 9.00) = 0.504% HG3 LYS+ 63 - HD3 PRO 52 5.556% * 0.3267% (0.16 1.0 0.78 0.02) = 0.327% QG2 VAL 99 - HD3 PRO 52 5.556% * 0.1056% (0.02 1.0 1.85 3.23) = 0.106% HG3 LYS+ 63 - HB ILE 29 5.556% * 0.0501% (0.93 1.0 0.02 0.02) = 0.050% HG12 ILE 68 - HB ILE 29 5.556% * 0.0478% (0.89 1.0 0.02 0.02) = 0.048% QG2 VAL 62 - HB ILE 29 5.556% * 0.0453% (0.84 1.0 0.02 0.02) = 0.045% HG LEU 74 - HB ILE 29 5.556% * 0.0357% (0.66 1.0 0.02 0.20) = 0.036% QG1 VAL 105 - HB ILE 29 5.556% * 0.0286% (0.53 1.0 0.02 0.02) = 0.029% QD1 LEU 17 - HB ILE 29 5.556% * 0.0266% (0.49 1.0 0.02 4.32) = 0.027% QG2 VAL 99 - HB ILE 29 5.556% * 0.0068% (0.13 1.0 0.02 0.02) = 0.007% Peak 1738 (2.97, 2.66, 40.91 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.44) kept Peak 1739 (1.85, 1.67, 40.74 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 1740 (1.66, 2.65, 41.00 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1742 (9.26, 1.67, 40.65 ppm): 1 chemical-shift based assignment, quality = 0.0865, support = 2.02, residual support = 10.3: HN ILE 100 - HD3 PRO 52 100.000% *100.0000% (0.09 2.02 10.33) = 100.000% kept Peak 1746 (1.67, 1.67, 40.70 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 1747 (1.40, 1.67, 40.67 ppm): 12 chemical-shift based assignments, quality = 0.069, support = 3.01, residual support = 34.0: T HD3 LYS+ 20 - HD3 PRO 52 8.333% * 22.5825% (0.09 10.00 4.71 48.41) = 22.583% kept T QB ALA 37 - HD3 PRO 52 8.333% * 16.1480% (0.10 10.00 1.29 2.90) = 16.148% kept T QG2 THR 38 - HD3 PRO 52 8.333% * 12.2206% (0.10 10.00 0.98 1.06) = 12.221% kept T HG LEU 74 - HD3 PRO 52 8.333% * 11.2564% (0.04 10.00 7.11 147.26) = 11.256% kept T HG3 LYS+ 108 - HD3 PRO 52 8.333% * 11.1249% (0.06 10.00 1.56 8.68) = 11.125% kept T HB2 LYS+ 20 - HD3 PRO 52 8.333% * 8.3447% (0.03 10.00 4.38 48.41) = 8.345% kept T HB2 LYS+ 120 - HD3 PRO 52 8.333% * 7.5171% (0.03 10.00 2.25 9.87) = 7.517% kept T HG3 LYS+ 55 - HD3 PRO 52 8.333% * 3.7107% (0.02 10.00 1.23 1.11) = 3.711% kept T HD3 LYS+ 113 - HD3 PRO 52 8.333% * 2.3543% (0.03 10.00 0.70 2.45) = 2.354% kept QB ALA 42 - HD3 PRO 52 8.333% * 2.2986% (0.10 1.00 1.76 3.46) = 2.299% kept T QG2 THR 39 - HD3 PRO 52 8.333% * 1.8338% (0.03 10.00 0.54 0.82) = 1.834% kept HD3 LYS+ 44 - HD3 PRO 52 8.333% * 0.6084% (0.06 1.00 0.86 1.28) = 0.608% Peak 1748 (1.22, 1.66, 40.74 ppm): 4 chemical-shift based assignments, quality = 0.0981, support = 5.5, residual support = 105.0: HG LEU 74 - HD3 PRO 52 25.000% * 70.8235% (0.09 7.11 147.26) = 70.823% kept HG LEU 74 - HB ILE 100 25.000% * 22.4051% (0.12 1.83 2.94) = 22.405% kept HD2 LYS+ 111 - HD3 PRO 52 25.000% * 6.5441% (0.09 0.71 0.15) = 6.544% kept HD2 LYS+ 111 - HB ILE 100 25.000% * 0.2273% (0.11 0.02 0.02) = 0.227% Peak 1749 (0.86, 1.67, 40.67 ppm): 15 chemical-shift based assignments, quality = 0.073, support = 3.13, residual support = 40.6: HG LEU 74 - HD3 PRO 52 6.667% * 20.8474% (0.05 7.11 147.26) = 20.847% kept HB ILE 101 - HD3 PRO 52 6.667% * 14.1475% (0.10 2.17 15.01) = 14.147% kept QG2 ILE 100 - HD3 PRO 52 6.667% * 13.1377% (0.09 2.28 10.33) = 13.138% kept QD1 ILE 100 - HD3 PRO 52 6.667% * 11.3192% (0.11 1.72 10.33) = 11.319% kept QD1 ILE 29 - HD3 PRO 52 6.667% * 8.9586% (0.03 4.36 34.15) = 8.959% kept QG2 VAL 13 - HD3 PRO 52 6.667% * 8.2388% (0.07 1.80 12.41) = 8.239% kept QD1 LEU 90 - HD3 PRO 52 6.667% * 5.3802% (0.10 0.90 8.95) = 5.380% kept HG3 LYS+ 117 - HD3 PRO 52 6.667% * 5.0735% (0.10 0.85 0.02) = 5.073% kept QG1 VAL 13 - HD3 PRO 52 6.667% * 4.2505% (0.02 2.87 12.41) = 4.251% kept QG2 VAL 47 - HD3 PRO 52 6.667% * 3.3164% (0.03 1.79 4.29) = 3.316% kept HG2 LYS+ 117 - HD3 PRO 52 6.667% * 3.0162% (0.08 0.59 0.02) = 3.016% kept QG2 VAL 125 - HD3 PRO 52 6.667% * 1.1604% (0.03 0.63 0.15) = 1.160% kept QG1 VAL 40 - HD3 PRO 52 6.667% * 1.0578% (0.03 0.51 0.02) = 1.058% kept QG2 VAL 122 - HD3 PRO 52 6.667% * 0.0754% (0.06 0.02 0.02) = 0.075% QG1 VAL 122 - HD3 PRO 52 6.667% * 0.0205% (0.02 0.02 0.02) = 0.021% Peak 1750 (4.60, 3.10, 40.11 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1751 (4.60, 2.62, 40.12 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.12) kept Peak 1753 (2.63, 3.10, 40.14 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.53) kept Peak 1754 (3.11, 3.11, 39.97 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.69) kept HB3 ASP- 25 - HB3 ASP- 25 (0.11) kept Peak 1755 (3.11, 2.62, 40.08 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.54) kept Peak 1756 (2.99, 2.98, 39.88 ppm): 2 diagonal assignments: HE3 LYS+ 110 - HE3 LYS+ 110 (0.77) kept HD3 PRO 52 - HD3 PRO 52 (0.67) kept Peak 1757 (2.76, 2.98, 39.80 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.62) kept Peak 1758 (0.95, 2.97, 39.90 ppm): 22 chemical-shift based assignments, quality = 0.531, support = 3.98, residual support = 62.8: HG LEU 74 - HD3 PRO 52 4.545% * 23.5229% (0.48 7.11 147.26) = 23.523% kept QD1 LEU 17 - HD3 PRO 52 4.545% * 15.2089% (0.42 5.32 73.75) = 15.209% kept HG12 ILE 29 - HD3 PRO 52 4.545% * 13.0512% (0.63 3.00 34.15) = 13.051% kept QG2 ILE 29 - HD3 PRO 52 4.545% * 12.3262% (0.67 2.67 34.15) = 12.326% kept HG12 ILE 68 - HD3 PRO 52 4.545% * 12.0536% (0.67 2.61 49.85) = 12.054% kept QG1 VAL 105 - HD3 PRO 52 4.545% * 8.4985% (0.44 2.79 15.14) = 8.499% kept QG2 VAL 62 - HD3 PRO 52 4.545% * 5.9487% (0.65 1.33 9.00) = 5.949% kept HG3 LYS+ 63 - HD3 PRO 52 4.545% * 3.6902% (0.69 0.78 0.02) = 3.690% kept QG2 VAL 73 - HD3 PRO 52 4.545% * 2.1010% (0.11 2.89 10.98) = 2.101% kept QG2 VAL 99 - HD3 PRO 52 4.545% * 1.5299% (0.12 1.85 3.23) = 1.530% kept HD3 LYS+ 120 - HD3 PRO 52 4.545% * 1.4752% (0.11 2.03 9.87) = 1.475% kept HG3 LYS+ 63 - HE3 LYS+ 110 4.545% * 0.0817% (0.59 0.02 0.02) = 0.082% QG2 ILE 29 - HE3 LYS+ 110 4.545% * 0.0801% (0.58 0.02 0.02) = 0.080% HG12 ILE 68 - HE3 LYS+ 110 4.545% * 0.0801% (0.58 0.02 0.02) = 0.080% QG2 VAL 62 - HE3 LYS+ 110 4.545% * 0.0773% (0.56 0.02 0.02) = 0.077% HG12 ILE 29 - HE3 LYS+ 110 4.545% * 0.0754% (0.55 0.02 0.02) = 0.075% HG LEU 74 - HE3 LYS+ 110 4.545% * 0.0573% (0.42 0.02 0.02) = 0.057% QG1 VAL 105 - HE3 LYS+ 110 4.545% * 0.0528% (0.38 0.02 0.02) = 0.053% QD1 LEU 17 - HE3 LYS+ 110 4.545% * 0.0495% (0.36 0.02 0.02) = 0.050% QG2 VAL 99 - HE3 LYS+ 110 4.545% * 0.0143% (0.10 0.02 0.02) = 0.014% HD3 LYS+ 120 - HE3 LYS+ 110 4.545% * 0.0126% (0.09 0.02 0.02) = 0.013% QG2 VAL 73 - HE3 LYS+ 110 4.545% * 0.0126% (0.09 0.02 0.02) = 0.013% Peak 1759 (0.95, 2.74, 39.91 ppm): 16 chemical-shift based assignments, quality = 0.442, support = 3.99, residual support = 65.7: HG LEU 74 - HD3 PRO 52 6.250% * 26.9838% (0.44 7.11 147.26) = 26.984% kept HG12 ILE 29 - HD3 PRO 52 6.250% * 12.7821% (0.49 3.00 34.15) = 12.782% kept QG2 ILE 29 - HD3 PRO 52 6.250% * 12.7334% (0.55 2.67 34.15) = 12.733% kept QD1 LEU 17 - HD3 PRO 52 6.250% * 12.6930% (0.27 5.32 73.75) = 12.693% kept HG12 ILE 68 - HD3 PRO 52 6.250% * 12.4518% (0.55 2.61 49.85) = 12.452% kept QG1 VAL 105 - HD3 PRO 52 6.250% * 7.2199% (0.30 2.79 15.14) = 7.220% kept QG2 VAL 62 - HD3 PRO 52 6.250% * 5.9306% (0.51 1.33 9.00) = 5.931% kept HG3 LYS+ 63 - HD3 PRO 52 6.250% * 4.0210% (0.59 0.78 0.02) = 4.021% kept HG LEU 74 - HB3 ASN 15 6.250% * 1.9636% (0.24 0.93 0.02) = 1.964% kept QG2 ILE 29 - HB3 ASN 15 6.250% * 1.5413% (0.31 0.58 1.42) = 1.541% kept HG12 ILE 29 - HB3 ASN 15 6.250% * 1.4642% (0.27 0.62 1.42) = 1.464% kept HG3 LYS+ 63 - HB3 ASN 15 6.250% * 0.0572% (0.33 0.02 0.02) = 0.057% HG12 ILE 68 - HB3 ASN 15 6.250% * 0.0531% (0.31 0.02 0.02) = 0.053% QG2 VAL 62 - HB3 ASN 15 6.250% * 0.0495% (0.28 0.02 0.02) = 0.049% QG1 VAL 105 - HB3 ASN 15 6.250% * 0.0288% (0.17 0.02 0.02) = 0.029% QD1 LEU 17 - HB3 ASN 15 6.250% * 0.0266% (0.15 0.02 0.43) = 0.027% Peak 1760 (2.99, 2.76, 39.84 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.61) kept Peak 1762 (3.15, 3.15, 39.30 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.79) kept Peak 1763 (3.15, 2.89, 39.20 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.76) kept Peak 1764 (2.91, 3.15, 39.27 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.76) kept Peak 1765 (8.23, 4.37, 39.27 ppm): 13 chemical-shift based assignments, quality = 0.21, support = 2.54, residual support = 9.78: HN VAL 105 - HD3 PRO 52 7.692% * 17.8770% (0.21 3.85 15.14) = 17.877% kept HN GLY 58 - HD3 PRO 52 7.692% * 16.1232% (0.24 3.06 6.47) = 16.123% kept HN SER 49 - HD3 PRO 52 7.692% * 15.0502% (0.27 2.56 5.77) = 15.050% kept HN LEU 67 - HD3 PRO 52 7.692% * 12.8543% (0.21 2.77 17.22) = 12.854% kept HN VAL 94 - HD3 PRO 52 7.692% * 9.8922% (0.22 2.03 20.40) = 9.892% kept HN LYS+ 81 - HD3 PRO 52 7.692% * 7.8280% (0.21 1.68 1.80) = 7.828% kept HN GLU- 45 - HD3 PRO 52 7.692% * 7.0050% (0.14 2.19 8.08) = 7.005% kept HN GLU- 12 - HD3 PRO 52 7.692% * 3.1549% (0.18 0.80 0.47) = 3.155% kept HN THR 106 - HD3 PRO 52 7.692% * 3.1251% (0.06 2.31 5.35) = 3.125% kept HN MET 118 - HD3 PRO 52 7.692% * 3.1029% (0.22 0.64 0.02) = 3.103% kept HN ALA 11 - HD3 PRO 52 7.692% * 2.7097% (0.17 0.73 1.59) = 2.710% kept HN ASP- 115 - HD3 PRO 52 7.692% * 0.7253% (0.05 0.68 0.02) = 0.725% HN LYS+ 117 - HD3 PRO 52 7.692% * 0.5521% (0.05 0.52 0.02) = 0.552% Peak 1766 (8.24, 1.74, 38.80 ppm): 24 chemical-shift based assignments, quality = 0.35, support = 3.97, residual support = 32.3: HN SER 49 - HB ILE 48 4.167% * 46.0153% (0.50 6.28 37.62) = 46.015% kept HN LEU 67 - HB ILE 48 4.167% * 8.0068% (0.67 0.81 6.05) = 8.007% kept HN LEU 67 - HD3 PRO 52 4.167% * 6.8544% (0.17 2.77 17.22) = 6.854% kept HN GLY 58 - HD3 PRO 52 4.167% * 6.8538% (0.15 3.06 6.47) = 6.854% kept HN THR 106 - HD3 PRO 52 4.167% * 5.1759% (0.15 2.31 5.35) = 5.176% kept HN SER 49 - HD3 PRO 52 4.167% * 4.7290% (0.12 2.56 5.77) = 4.729% kept HN GLN 16 - HD3 PRO 52 4.167% * 4.2270% (0.08 3.51 258.54) = 4.227% kept HN LYS+ 81 - HD3 PRO 52 4.167% * 4.1742% (0.17 1.68 1.80) = 4.174% kept HN GLN 16 - HB ILE 48 4.167% * 4.0095% (0.32 0.84 20.19) = 4.010% kept HN GLU- 12 - HD3 PRO 52 4.167% * 2.1103% (0.18 0.80 0.47) = 2.110% kept HN VAL 105 - HD3 PRO 52 4.167% * 1.8085% (0.03 3.85 15.14) = 1.809% kept HN MET 118 - HD3 PRO 52 4.167% * 1.5342% (0.16 0.64 0.02) = 1.534% kept HN ASP- 115 - HD3 PRO 52 4.167% * 1.3972% (0.14 0.68 0.02) = 1.397% kept HN VAL 94 - HD3 PRO 52 4.167% * 1.0793% (0.04 2.03 20.40) = 1.079% kept HN LYS+ 81 - HB ILE 48 4.167% * 0.8520% (0.67 0.09 0.02) = 0.852% HN GLU- 12 - HB ILE 48 4.167% * 0.2091% (0.71 0.02 0.02) = 0.209% HN MET 118 - HB ILE 48 4.167% * 0.1913% (0.65 0.02 0.02) = 0.191% HN GLY 58 - HB ILE 48 4.167% * 0.1782% (0.60 0.02 0.02) = 0.178% HN THR 106 - HB ILE 48 4.167% * 0.1782% (0.60 0.02 0.02) = 0.178% HN ASP- 115 - HB ILE 48 4.167% * 0.1630% (0.55 0.02 0.02) = 0.163% HN HIS+ 7 - HD3 PRO 52 4.167% * 0.1003% (0.06 0.11 0.02) = 0.100% HN HIS+ 7 - HB ILE 48 4.167% * 0.0728% (0.25 0.02 0.02) = 0.073% HN VAL 94 - HB ILE 48 4.167% * 0.0422% (0.14 0.02 0.02) = 0.042% HN VAL 105 - HB ILE 48 4.167% * 0.0374% (0.13 0.02 0.02) = 0.037% Peak 1767 (8.20, 2.80, 38.93 ppm): 32 chemical-shift based assignments, quality = 0.405, support = 2.35, residual support = 10.7: HN ALA 33 - HD3 PRO 52 3.125% * 21.7610% (0.72 1.0 3.59 17.10) = 21.761% kept O HN ASN 119 - HB2 ASN 119 3.125% * 20.5737% (0.12 10.0 2.03 8.08) = 20.574% kept HN VAL 105 - HD3 PRO 52 3.125% * 12.0081% (0.37 1.0 3.85 15.14) = 12.008% kept O HN ASN 119 - HB3 ASN 119 3.125% * 10.9971% (0.09 10.0 1.46 8.08) = 10.997% kept HN GLU- 45 - HD3 PRO 52 3.125% * 10.1963% (0.55 1.0 2.19 8.08) = 10.196% kept HN ASN 119 - HD3 PRO 52 3.125% * 6.2213% (0.63 1.0 1.16 1.80) = 6.221% kept HN VAL 94 - HD3 PRO 52 3.125% * 5.8411% (0.34 1.0 2.03 20.40) = 5.841% kept HN LYS+ 120 - HD3 PRO 52 3.125% * 4.0993% (0.34 1.0 1.43 9.87) = 4.099% kept HN LYS+ 117 - HD3 PRO 52 3.125% * 3.3171% (0.76 1.0 0.52 0.02) = 3.317% kept HN ALA 11 - HD3 PRO 52 3.125% * 3.0479% (0.49 1.0 0.73 1.59) = 3.048% kept HN LYS+ 120 - HB2 ASN 119 3.125% * 1.0832% (0.07 1.0 1.96 1.09) = 1.083% kept HN LYS+ 117 - HB3 ASN 89 3.125% * 0.1198% (0.71 1.0 0.02 0.02) = 0.120% HN ALA 33 - HB3 ASN 89 3.125% * 0.1135% (0.67 1.0 0.02 0.02) = 0.114% HN ASN 119 - HB3 ASN 89 3.125% * 0.1002% (0.59 1.0 0.02 0.02) = 0.100% HN GLU- 45 - HB3 ASN 89 3.125% * 0.0872% (0.51 1.0 0.02 0.02) = 0.087% HN ALA 11 - HB3 ASN 89 3.125% * 0.0776% (0.46 1.0 0.02 0.02) = 0.078% HN VAL 105 - HB3 ASN 89 3.125% * 0.0584% (0.35 1.0 0.02 0.02) = 0.058% HN VAL 94 - HB3 ASN 89 3.125% * 0.0538% (0.32 1.0 0.02 0.02) = 0.054% HN LYS+ 120 - HB3 ASN 89 3.125% * 0.0538% (0.32 1.0 0.02 0.02) = 0.054% HN LYS+ 117 - HB2 ASN 119 3.125% * 0.0246% (0.15 1.0 0.02 0.02) = 0.025% HN ALA 33 - HB2 ASN 119 3.125% * 0.0233% (0.14 1.0 0.02 0.02) = 0.023% HN LYS+ 117 - HB3 ASN 119 3.125% * 0.0179% (0.11 1.0 0.02 0.02) = 0.018% HN GLU- 45 - HB2 ASN 119 3.125% * 0.0179% (0.11 1.0 0.02 0.02) = 0.018% HN ALA 33 - HB3 ASN 119 3.125% * 0.0170% (0.10 1.0 0.02 0.02) = 0.017% HN ALA 11 - HB2 ASN 119 3.125% * 0.0159% (0.09 1.0 0.02 0.02) = 0.016% HN GLU- 45 - HB3 ASN 119 3.125% * 0.0131% (0.08 1.0 0.02 0.02) = 0.013% HN VAL 105 - HB2 ASN 119 3.125% * 0.0120% (0.07 1.0 0.02 0.02) = 0.012% HN ALA 11 - HB3 ASN 119 3.125% * 0.0116% (0.07 1.0 0.02 0.02) = 0.012% HN VAL 94 - HB2 ASN 119 3.125% * 0.0110% (0.07 1.0 0.02 0.02) = 0.011% HN VAL 105 - HB3 ASN 119 3.125% * 0.0087% (0.05 1.0 0.02 0.02) = 0.009% HN LYS+ 120 - HB3 ASN 119 3.125% * 0.0081% (0.05 1.0 0.02 1.09) = 0.008% HN VAL 94 - HB3 ASN 119 3.125% * 0.0081% (0.05 1.0 0.02 0.02) = 0.008% Peak 1768 (7.64, 2.80, 38.93 ppm): 16 chemical-shift based assignments, quality = 0.435, support = 5.57, residual support = 189.8: HE21 GLN 16 - HD3 PRO 52 6.250% * 72.9689% (0.49 7.09 258.54) = 72.969% kept HD21 ASN 57 - HD3 PRO 52 6.250% * 10.3608% (0.37 1.34 6.07) = 10.361% kept HN TYR 83 - HD3 PRO 52 6.250% * 5.7376% (0.15 1.83 8.88) = 5.738% kept HN ASP- 25 - HD3 PRO 52 6.250% * 5.4914% (0.12 2.25 0.69) = 5.491% kept HE21 GLN 16 - HB3 ASN 89 6.250% * 5.0455% (0.43 0.56 0.02) = 5.045% kept HD21 ASN 57 - HB3 ASN 89 6.250% * 0.1357% (0.33 0.02 0.02) = 0.136% HN TYR 83 - HB3 ASN 89 6.250% * 0.0552% (0.13 0.02 0.02) = 0.055% HN ASP- 25 - HB3 ASN 89 6.250% * 0.0430% (0.10 0.02 0.02) = 0.043% HE21 GLN 16 - HB2 ASN 119 6.250% * 0.0372% (0.09 0.02 0.21) = 0.037% HE21 GLN 16 - HB3 ASN 119 6.250% * 0.0335% (0.08 0.02 0.21) = 0.033% HD21 ASN 57 - HB2 ASN 119 6.250% * 0.0278% (0.07 0.02 0.02) = 0.028% HD21 ASN 57 - HB3 ASN 119 6.250% * 0.0251% (0.06 0.02 0.02) = 0.025% HN TYR 83 - HB2 ASN 119 6.250% * 0.0113% (0.03 0.02 0.02) = 0.011% HN TYR 83 - HB3 ASN 119 6.250% * 0.0102% (0.02 0.02 0.02) = 0.010% HN ASP- 25 - HB2 ASN 119 6.250% * 0.0088% (0.02 0.02 0.02) = 0.009% HN ASP- 25 - HB3 ASN 119 6.250% * 0.0079% (0.02 0.02 0.02) = 0.008% Peak 1769 (7.07, 2.33, 39.09 ppm): 6 chemical-shift based assignments, quality = 0.281, support = 3.62, residual support = 61.3: O QD TYR 83 - HB2 TYR 83 16.667% * 71.9944% (0.30 10.0 3.13 26.74) = 71.994% kept HE21 GLN 16 - HD3 PRO 52 16.667% * 15.8033% (0.19 1.0 7.09 258.54) = 15.803% kept QD TYR 83 - HD3 PRO 52 16.667% * 8.4361% (0.33 1.0 2.16 8.88) = 8.436% kept QE PHE 21 - HD3 PRO 52 16.667% * 2.3876% (0.08 1.0 2.40 13.35) = 2.388% kept HE21 GLN 16 - HB2 TYR 83 16.667% * 1.3603% (0.17 1.0 0.66 5.82) = 1.360% kept QE PHE 21 - HB2 TYR 83 16.667% * 0.0184% (0.08 1.0 0.02 0.02) = 0.018% Peak 1770 (6.89, 2.79, 38.95 ppm): 12 chemical-shift based assignments, quality = 0.421, support = 1.97, residual support = 8.03: O HD21 ASN 119 - HB2 ASN 119 8.333% * 32.4311% (0.19 10.0 1.48 8.08) = 32.431% kept QD PHE 21 - HD3 PRO 52 8.333% * 22.4559% (0.73 1.0 2.72 13.35) = 22.456% kept O HD21 ASN 119 - HB3 ASN 119 8.333% * 17.0414% (0.07 10.0 2.13 8.08) = 17.041% kept HD22 ASN 15 - HD3 PRO 52 8.333% * 16.9830% (0.69 1.0 2.15 5.01) = 16.983% kept HD21 ASN 119 - HD3 PRO 52 8.333% * 10.4069% (0.63 1.0 1.45 1.80) = 10.407% kept QD PHE 21 - HB3 ASN 89 8.333% * 0.1928% (0.85 1.0 0.02 0.02) = 0.193% HD22 ASN 15 - HB3 ASN 89 8.333% * 0.1844% (0.81 1.0 0.02 0.02) = 0.184% HD21 ASN 119 - HB3 ASN 89 8.333% * 0.1669% (0.73 1.0 0.02 0.02) = 0.167% QD PHE 21 - HB2 ASN 119 8.333% * 0.0507% (0.22 1.0 0.02 0.02) = 0.051% HD22 ASN 15 - HB2 ASN 119 8.333% * 0.0485% (0.21 1.0 0.02 0.02) = 0.048% QD PHE 21 - HB3 ASN 119 8.333% * 0.0197% (0.09 1.0 0.02 0.02) = 0.020% HD22 ASN 15 - HB3 ASN 119 8.333% * 0.0188% (0.08 1.0 0.02 0.02) = 0.019% Peak 1771 (4.72, 2.80, 38.92 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 1772 (3.35, 3.35, 39.08 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.79) kept HB3 TYR 83 - HB3 TYR 83 (0.24) kept Peak 1773 (3.35, 2.33, 39.07 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.47) kept Peak 1779 (2.81, 2.75, 39.03 ppm): 3 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.65) kept HB3 ASN 89 - HB3 ASN 89 (0.10) kept HB2 ASN 119 - HB2 ASN 119 (0.04) kept Peak 1781 (2.79, 2.82, 39.01 ppm): 3 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.67) kept HB3 ASN 89 - HB3 ASN 89 (0.37) kept HB2 ASN 119 - HB2 ASN 119 (0.09) kept Peak 1786 (2.33, 3.35, 39.10 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.47) kept Peak 1787 (2.33, 2.33, 39.10 ppm): 2 diagonal assignments: HB2 TYR 83 - HB2 TYR 83 (0.47) kept HD3 PRO 52 - HD3 PRO 52 (0.28) kept Peak 1788 (1.91, 1.90, 38.95 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 1790 (0.39, 1.74, 38.81 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.41, residual support = 78.6: O T QD1 ILE 48 - HB ILE 48 16.667% * 38.4033% (0.70 10.0 10.00 5.70 86.40) = 38.403% kept O HG12 ILE 48 - HB ILE 48 16.667% * 38.4033% (0.70 10.0 1.00 3.76 86.40) = 38.403% kept O HG13 ILE 48 - HB ILE 48 16.667% * 12.0925% (0.22 10.0 1.00 4.61 86.40) = 12.093% kept T QD1 ILE 48 - HD3 PRO 52 16.667% * 9.7537% (0.18 1.0 10.00 2.22 18.33) = 9.754% kept HG12 ILE 48 - HD3 PRO 52 16.667% * 0.9363% (0.18 1.0 1.00 1.92 18.33) = 0.936% HG13 ILE 48 - HD3 PRO 52 16.667% * 0.4109% (0.06 1.0 1.00 2.68 18.33) = 0.411% Peak 1791 (7.31, 1.74, 38.80 ppm): 16 chemical-shift based assignments, quality = 0.517, support = 4.89, residual support = 67.6: O HN ILE 48 - HB ILE 48 6.250% * 54.2511% (0.53 10.0 5.39 86.40) = 54.251% kept HE21 GLN 16 - HB ILE 48 6.250% * 17.4959% (0.72 1.0 4.79 20.19) = 17.496% kept HN VAL 47 - HB ILE 48 6.250% * 13.4235% (0.62 1.0 4.25 7.14) = 13.423% kept HE21 GLN 16 - HD3 PRO 52 6.250% * 6.0241% (0.17 1.0 7.09 258.54) = 6.024% kept HN ARG+ 84 - HD3 PRO 52 6.250% * 1.6413% (0.16 1.0 2.06 11.22) = 1.641% kept QD PHE 34 - HD3 PRO 52 6.250% * 1.6051% (0.13 1.0 2.41 9.66) = 1.605% kept HN ILE 48 - HD3 PRO 52 6.250% * 1.5369% (0.12 1.0 2.43 18.33) = 1.537% kept HN VAL 47 - HD3 PRO 52 6.250% * 1.1751% (0.14 1.0 1.60 4.29) = 1.175% kept HZ2 TRP 51 - HD3 PRO 52 6.250% * 0.9522% (0.05 1.0 3.73 45.43) = 0.952% QD PHE 34 - HB ILE 48 6.250% * 0.7467% (0.56 1.0 0.26 0.02) = 0.747% HZ PHE 34 - HD3 PRO 52 6.250% * 0.5588% (0.05 1.0 2.19 9.66) = 0.559% QE PHE 34 - HD3 PRO 52 6.250% * 0.4549% (0.05 1.0 1.78 9.66) = 0.455% HN ARG+ 84 - HB ILE 48 6.250% * 0.0685% (0.67 1.0 0.02 0.02) = 0.069% QE PHE 34 - HB ILE 48 6.250% * 0.0220% (0.22 1.0 0.02 0.02) = 0.022% HZ PHE 34 - HB ILE 48 6.250% * 0.0220% (0.22 1.0 0.02 0.02) = 0.022% HZ2 TRP 51 - HB ILE 48 6.250% * 0.0220% (0.22 1.0 0.02 0.02) = 0.022% Peak 1792 (2.99, 2.98, 38.76 ppm): 2 diagonal assignments: HB3 ASN 76 - HB3 ASN 76 (0.87) kept HD3 PRO 52 - HD3 PRO 52 (0.82) kept Peak 1795 (1.80, 1.80, 38.68 ppm): 2 diagonal assignments: HB3 LYS+ 111 - HB3 LYS+ 111 (0.93) kept HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1798 (1.47, 1.80, 38.67 ppm): 8 chemical-shift based assignments, quality = 0.16, support = 3.35, residual support = 44.4: O T HG3 PRO 52 - HD3 PRO 52 12.500% * 33.1095% (0.07 10.0 10.00 2.12 3.87) = 33.109% kept T HG LEU 74 - HD3 PRO 52 12.500% * 27.1755% (0.05 1.0 10.00 7.11 147.26) = 27.175% kept HB3 LEU 67 - HD3 PRO 52 12.500% * 17.6136% (0.19 1.0 1.00 3.66 17.22) = 17.614% kept T QB ALA 70 - HD3 PRO 52 12.500% * 14.0359% (0.18 1.0 10.00 0.30 0.02) = 14.036% kept HB3 LEU 67 - HB3 LYS+ 111 12.500% * 7.3544% (0.88 1.0 1.00 0.33 0.42) = 7.354% kept QB ALA 70 - HB3 LYS+ 111 12.500% * 0.4315% (0.85 1.0 1.00 0.02 0.02) = 0.432% HG3 PRO 52 - HB3 LYS+ 111 12.500% * 0.1535% (0.30 1.0 1.00 0.02 0.15) = 0.154% HG LEU 74 - HB3 LYS+ 111 12.500% * 0.1260% (0.25 1.0 1.00 0.02 0.02) = 0.126% Peak 1799 (0.82, 1.80, 38.70 ppm): 30 chemical-shift based assignments, quality = 0.289, support = 2.91, residual support = 25.3: O HG3 LYS+ 111 - HB3 LYS+ 111 3.333% * 21.8410% (0.74 10.0 1.00 1.00 0.25) = 21.841% kept T QG1 VAL 94 - HD3 PRO 52 3.333% * 12.4082% (0.21 1.0 10.00 3.86 20.40) = 12.408% kept T QD2 LEU 17 - HD3 PRO 52 3.333% * 11.7637% (0.20 1.0 10.00 6.01 73.75) = 11.764% kept T QG1 VAL 13 - HD3 PRO 52 3.333% * 10.7871% (0.18 1.0 10.00 2.87 12.41) = 10.787% kept T QD1 ILE 29 - HD3 PRO 52 3.333% * 9.5038% (0.16 1.0 10.00 4.36 34.15) = 9.504% kept T QD1 ILE 100 - HD3 PRO 52 3.333% * 8.9052% (0.17 1.0 10.00 1.72 10.33) = 8.905% kept T QD2 LEU 67 - HD3 PRO 52 3.333% * 7.5427% (0.13 1.0 10.00 2.55 17.22) = 7.543% kept T HG LEU 74 - HD3 PRO 52 3.333% * 4.3914% (0.07 1.0 10.00 7.11 147.26) = 4.391% kept T QG2 VAL 13 - HD3 PRO 52 3.333% * 4.2048% (0.08 1.0 10.00 1.80 12.41) = 4.205% kept T QD2 LEU 90 - HD3 PRO 52 3.333% * 3.0926% (0.18 1.0 10.00 0.57 8.95) = 3.093% kept T HG3 LYS+ 111 - HD3 PRO 52 3.333% * 2.8034% (0.16 1.0 10.00 0.59 0.15) = 2.803% kept T HG2 LYS+ 117 - HD3 PRO 52 3.333% * 1.1379% (0.06 1.0 10.00 0.59 0.02) = 1.138% kept T HG3 LYS+ 117 - HD3 PRO 52 3.333% * 1.0458% (0.04 1.0 10.00 0.85 0.02) = 1.046% kept QG1 VAL 94 - HB3 LYS+ 111 3.333% * 0.0570% (0.96 1.0 1.00 0.02 0.02) = 0.057% HG3 LYS+ 113 - HB3 LYS+ 111 3.333% * 0.0567% (0.96 1.0 1.00 0.02 0.25) = 0.057% HG2 LYS+ 113 - HB3 LYS+ 111 3.333% * 0.0560% (0.95 1.0 1.00 0.02 0.25) = 0.056% QD2 LEU 17 - HB3 LYS+ 111 3.333% * 0.0541% (0.91 1.0 1.00 0.02 0.02) = 0.054% QD2 LEU 90 - HB3 LYS+ 111 3.333% * 0.0496% (0.84 1.0 1.00 0.02 0.02) = 0.050% QG1 VAL 13 - HB3 LYS+ 111 3.333% * 0.0496% (0.84 1.0 1.00 0.02 0.02) = 0.050% QD1 ILE 100 - HB3 LYS+ 111 3.333% * 0.0475% (0.80 1.0 1.00 0.02 0.02) = 0.048% QD1 ILE 29 - HB3 LYS+ 111 3.333% * 0.0437% (0.74 1.0 1.00 0.02 0.02) = 0.044% QD2 LEU 67 - HB3 LYS+ 111 3.333% * 0.0347% (0.59 1.0 1.00 0.02 0.42) = 0.035% QB ALA 93 - HB3 LYS+ 111 3.333% * 0.0235% (0.40 1.0 1.00 0.02 0.02) = 0.023% QG2 VAL 13 - HB3 LYS+ 111 3.333% * 0.0215% (0.36 1.0 1.00 0.02 0.02) = 0.021% HG LEU 74 - HB3 LYS+ 111 3.333% * 0.0202% (0.34 1.0 1.00 0.02 0.02) = 0.020% HG2 LYS+ 117 - HB3 LYS+ 111 3.333% * 0.0176% (0.30 1.0 1.00 0.02 0.02) = 0.018% HG3 LYS+ 113 - HD3 PRO 52 3.333% * 0.0123% (0.21 1.0 1.00 0.02 2.45) = 0.012% HG2 LYS+ 113 - HD3 PRO 52 3.333% * 0.0122% (0.21 1.0 1.00 0.02 2.45) = 0.012% HG3 LYS+ 117 - HB3 LYS+ 111 3.333% * 0.0113% (0.19 1.0 1.00 0.02 0.02) = 0.011% QB ALA 93 - HD3 PRO 52 3.333% * 0.0051% (0.09 1.0 1.00 0.02 1.10) = 0.005% Peak 1800 (0.73, 1.74, 38.76 ppm): 24 chemical-shift based assignments, quality = 0.35, support = 5.27, residual support = 69.7: O QG2 ILE 48 - HB ILE 48 4.167% * 72.5851% (0.44 10.0 6.39 86.40) = 72.585% kept QD1 ILE 68 - HD3 PRO 52 4.167% * 3.8355% (0.17 1.0 2.65 49.85) = 3.835% kept QG2 ILE 48 - HD3 PRO 52 4.167% * 3.7490% (0.13 1.0 3.57 18.33) = 3.749% kept QD1 LEU 9 - HD3 PRO 52 4.167% * 2.7125% (0.15 1.0 2.21 18.97) = 2.712% kept QD2 LEU 9 - HD3 PRO 52 4.167% * 2.5131% (0.17 1.0 1.74 18.97) = 2.513% kept HG2 LYS+ 120 - HD3 PRO 52 4.167% * 2.4111% (0.18 1.0 1.58 9.87) = 2.411% kept HG3 LYS+ 66 - HD3 PRO 52 4.167% * 2.0040% (0.12 1.0 2.02 11.36) = 2.004% kept QG2 ILE 101 - HD3 PRO 52 4.167% * 1.8990% (0.10 1.0 2.19 15.01) = 1.899% kept HG LEU 74 - HB ILE 48 4.167% * 1.8224% (0.10 1.0 2.14 3.79) = 1.822% kept HG LEU 74 - HD3 PRO 52 4.167% * 1.7589% (0.03 1.0 7.11 147.26) = 1.759% kept QG2 VAL 40 - HD3 PRO 52 4.167% * 1.2205% (0.18 1.0 0.80 0.02) = 1.221% kept HG LEU 67 - HD3 PRO 52 4.167% * 0.9685% (0.05 1.0 2.54 17.22) = 0.968% HB2 LEU 9 - HD3 PRO 52 4.167% * 0.9383% (0.05 1.0 2.20 18.97) = 0.938% HG2 PRO 59 - HD3 PRO 52 4.167% * 0.8735% (0.05 1.0 2.05 3.31) = 0.874% QG2 VAL 40 - HB ILE 48 4.167% * 0.1054% (0.63 1.0 0.02 0.02) = 0.105% HG2 LYS+ 120 - HB ILE 48 4.167% * 0.1054% (0.63 1.0 0.02 0.02) = 0.105% QD2 LEU 9 - HB ILE 48 4.167% * 0.1000% (0.60 1.0 0.02 0.02) = 0.100% QD1 ILE 68 - HB ILE 48 4.167% * 0.1000% (0.60 1.0 0.02 0.02) = 0.100% QD1 LEU 9 - HB ILE 48 4.167% * 0.0846% (0.51 1.0 0.02 0.02) = 0.085% HG3 LYS+ 66 - HB ILE 48 4.167% * 0.0684% (0.41 1.0 0.02 0.02) = 0.068% QG2 ILE 101 - HB ILE 48 4.167% * 0.0598% (0.36 1.0 0.02 0.02) = 0.060% HB2 LEU 9 - HB ILE 48 4.167% * 0.0294% (0.18 1.0 0.02 0.02) = 0.029% HG2 PRO 59 - HB ILE 48 4.167% * 0.0294% (0.18 1.0 0.02 0.02) = 0.029% HG LEU 67 - HB ILE 48 4.167% * 0.0263% (0.16 1.0 0.02 6.05) = 0.026% Peak 1801 (7.42, 2.06, 37.59 ppm): 3 chemical-shift based assignments, quality = 0.36, support = 6.08, residual support = 209.1: HE21 GLN 16 - HD3 PRO 52 33.333% * 80.1938% (0.38 7.09 258.54) = 80.194% kept HN THR 61 - HD3 PRO 52 33.333% * 18.3610% (0.29 2.12 9.87) = 18.361% kept HN GLU- 64 - HD3 PRO 52 33.333% * 1.4453% (0.14 0.34 0.19) = 1.445% kept Peak 1802 (4.27, 2.28, 37.56 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.22) kept Peak 1803 (4.27, 2.06, 37.52 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 1804 (2.29, 2.05, 37.57 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.21) kept Peak 1805 (2.05, 2.28, 37.45 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.20) kept Peak 1806 (2.05, 2.06, 37.58 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1807 (0.36, 4.33, 37.62 ppm): 1 chemical-shift based assignment, quality = 0.204, support = 2.68, residual support = 18.3: HG13 ILE 48 - HD3 PRO 52 100.000% *100.0000% (0.20 2.68 18.33) = 100.000% kept Peak 1808 (7.64, 2.89, 37.38 ppm): 3 chemical-shift based assignments, quality = 0.539, support = 6.09, residual support = 212.9: HE21 GLN 16 - HD3 PRO 52 33.333% * 81.8029% (0.59 7.09 258.54) = 81.803% kept HN TYR 83 - HD3 PRO 52 33.333% * 9.1395% (0.26 1.83 8.88) = 9.140% kept HD21 ASN 57 - HD3 PRO 52 33.333% * 9.0576% (0.35 1.34 6.07) = 9.058% kept Peak 1809 (4.40, 2.90, 37.38 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.30) kept Peak 1810 (2.90, 2.90, 37.37 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.87) kept Peak 1812 (8.50, 2.22, 37.05 ppm): 24 chemical-shift based assignments, quality = 0.318, support = 2.88, residual support = 10.3: HN GLU- 18 - HD3 PRO 52 4.167% * 44.9159% (0.24 4.69 18.64) = 44.916% kept HN HIS+ 4 - HD3 PRO 52 4.167% * 30.6368% (0.47 1.64 5.56) = 30.637% kept HN GLU- 10 - HD3 PRO 52 4.167% * 16.6968% (0.34 1.23 1.32) = 16.697% kept HN GLY 92 - HD3 PRO 52 4.167% * 4.0208% (0.07 1.51 1.00) = 4.021% kept HN HIS+ 4 - HG3 GLU- 54 4.167% * 1.8288% (0.14 0.33 0.02) = 1.829% kept HN HIS+ 4 - HG3 GLU- 75 4.167% * 0.5123% (0.12 0.11 0.02) = 0.512% HN HIS+ 4 - HG3 GLU- 107 4.167% * 0.2090% (0.27 0.02 0.02) = 0.209% HN GLU- 10 - HG3 GLU- 107 4.167% * 0.1518% (0.19 0.02 0.02) = 0.152% HN HIS+ 4 - HG3 GLU- 109 4.167% * 0.1407% (0.18 0.02 0.02) = 0.141% HN HIS+ 4 - HG2 GLU- 56 4.167% * 0.1153% (0.15 0.02 0.02) = 0.115% HN GLU- 18 - HG3 GLU- 107 4.167% * 0.1076% (0.14 0.02 0.02) = 0.108% HN GLU- 10 - HG3 GLU- 109 4.167% * 0.1022% (0.13 0.02 0.02) = 0.102% HN GLU- 10 - HG2 GLU- 56 4.167% * 0.0837% (0.11 0.02 0.02) = 0.084% HN GLU- 10 - HG3 GLU- 54 4.167% * 0.0805% (0.10 0.02 0.02) = 0.081% HN GLU- 18 - HG3 GLU- 109 4.167% * 0.0724% (0.09 0.02 0.02) = 0.072% HN GLU- 10 - HG3 GLU- 75 4.167% * 0.0666% (0.08 0.02 0.02) = 0.067% HN GLU- 18 - HG2 GLU- 56 4.167% * 0.0593% (0.08 0.02 0.02) = 0.059% HN GLU- 18 - HG3 GLU- 54 4.167% * 0.0570% (0.07 0.02 0.02) = 0.057% HN GLU- 18 - HG3 GLU- 75 4.167% * 0.0472% (0.06 0.02 0.02) = 0.047% HN GLY 92 - HG3 GLU- 107 4.167% * 0.0299% (0.04 0.02 0.02) = 0.030% HN GLY 92 - HG3 GLU- 109 4.167% * 0.0201% (0.03 0.02 0.02) = 0.020% HN GLY 92 - HG2 GLU- 56 4.167% * 0.0165% (0.02 0.02 0.02) = 0.016% HN GLY 92 - HG3 GLU- 54 4.167% * 0.0159% (0.02 0.02 0.02) = 0.016% HN GLY 92 - HG3 GLU- 75 4.167% * 0.0131% (0.02 0.02 0.02) = 0.013% Peak 1814 (8.22, 2.46, 36.88 ppm): 36 chemical-shift based assignments, quality = 0.483, support = 2.53, residual support = 9.95: HN VAL 105 - HD3 PRO 52 2.778% * 17.8737% (0.61 3.85 15.14) = 17.874% kept HN SER 49 - HD3 PRO 52 2.778% * 11.5252% (0.59 2.56 5.77) = 11.525% kept HN GLY 58 - HD3 PRO 52 2.778% * 11.4994% (0.49 3.06 6.47) = 11.499% kept HN VAL 94 - HD3 PRO 52 2.778% * 9.7161% (0.62 2.03 20.40) = 9.716% kept HN GLU- 45 - HG3 GLU- 45 2.778% * 9.5206% (0.46 2.72 9.91) = 9.521% kept HN LEU 67 - HD3 PRO 52 2.778% * 8.6918% (0.41 2.77 17.22) = 8.692% kept HN GLU- 45 - HD3 PRO 52 2.778% * 7.7921% (0.46 2.19 8.08) = 7.792% kept HN GLU- 45 - HG2 GLU- 45 2.778% * 5.4644% (0.26 2.77 9.91) = 5.464% kept HN LYS+ 81 - HD3 PRO 52 2.778% * 5.2931% (0.41 1.68 1.80) = 5.293% kept HN ALA 11 - HD3 PRO 52 2.778% * 2.9089% (0.52 0.73 1.59) = 2.909% kept HN MET 118 - HD3 PRO 52 2.778% * 2.1357% (0.44 0.64 0.02) = 2.136% kept HN GLU- 12 - HD3 PRO 52 2.778% * 2.0225% (0.33 0.80 0.47) = 2.022% kept HN THR 106 - HD3 PRO 52 2.778% * 1.6185% (0.09 2.31 5.35) = 1.619% kept HN ALA 11 - HG3 GLU- 45 2.778% * 1.2315% (0.51 0.32 0.02) = 1.232% kept HN LYS+ 117 - HD3 PRO 52 2.778% * 0.7467% (0.19 0.52 0.02) = 0.747% HN ALA 11 - HG2 GLU- 45 2.778% * 0.6930% (0.29 0.32 0.02) = 0.693% HN LEU 67 - HG3 GLU- 45 2.778% * 0.3442% (0.40 0.11 0.02) = 0.344% HN VAL 94 - HG3 GLU- 45 2.778% * 0.0942% (0.61 0.02 0.02) = 0.094% HN VAL 105 - HG3 GLU- 45 2.778% * 0.0915% (0.60 0.02 0.02) = 0.092% HN SER 49 - HG3 GLU- 45 2.778% * 0.0885% (0.58 0.02 0.02) = 0.089% HN GLY 58 - HG3 GLU- 45 2.778% * 0.0741% (0.48 0.02 0.02) = 0.074% HN MET 118 - HG3 GLU- 45 2.778% * 0.0660% (0.43 0.02 0.02) = 0.066% HN LYS+ 81 - HG3 GLU- 45 2.778% * 0.0619% (0.40 0.02 0.02) = 0.062% HN VAL 94 - HG2 GLU- 45 2.778% * 0.0530% (0.35 0.02 0.02) = 0.053% HN VAL 105 - HG2 GLU- 45 2.778% * 0.0515% (0.34 0.02 0.02) = 0.051% HN SER 49 - HG2 GLU- 45 2.778% * 0.0498% (0.33 0.02 0.02) = 0.050% HN GLU- 12 - HG3 GLU- 45 2.778% * 0.0497% (0.32 0.02 0.02) = 0.050% HN GLY 58 - HG2 GLU- 45 2.778% * 0.0417% (0.27 0.02 0.02) = 0.042% HN MET 118 - HG2 GLU- 45 2.778% * 0.0371% (0.24 0.02 0.02) = 0.037% HN LYS+ 81 - HG2 GLU- 45 2.778% * 0.0348% (0.23 0.02 0.02) = 0.035% HN LEU 67 - HG2 GLU- 45 2.778% * 0.0348% (0.23 0.02 0.02) = 0.035% HN LYS+ 117 - HG3 GLU- 45 2.778% * 0.0284% (0.19 0.02 0.02) = 0.028% HN GLU- 12 - HG2 GLU- 45 2.778% * 0.0279% (0.18 0.02 0.02) = 0.028% HN LYS+ 117 - HG2 GLU- 45 2.778% * 0.0160% (0.10 0.02 0.02) = 0.016% HN THR 106 - HG3 GLU- 45 2.778% * 0.0138% (0.09 0.02 0.02) = 0.014% HN THR 106 - HG2 GLU- 45 2.778% * 0.0078% (0.05 0.02 0.02) = 0.008% Peak 1815 (8.23, 2.13, 36.88 ppm): 26 chemical-shift based assignments, quality = 0.339, support = 2.41, residual support = 8.88: HN VAL 105 - HD3 PRO 52 3.846% * 15.5256% (0.32 3.85 15.14) = 15.526% kept HN GLY 58 - HD3 PRO 52 3.846% * 15.2362% (0.39 3.06 6.47) = 15.236% kept HN SER 49 - HD3 PRO 52 3.846% * 13.9717% (0.43 2.56 5.77) = 13.972% kept HN LEU 67 - HD3 PRO 52 3.846% * 12.3102% (0.35 2.77 17.22) = 12.310% kept HN VAL 94 - HD3 PRO 52 3.846% * 8.6293% (0.33 2.03 20.40) = 8.629% kept HN LYS+ 81 - HD3 PRO 52 3.846% * 7.4966% (0.35 1.68 1.80) = 7.497% kept HN GLY 58 - HG3 GLU- 56 3.846% * 6.4358% (0.40 1.25 0.31) = 6.436% kept HN GLU- 45 - HD3 PRO 52 3.846% * 5.9235% (0.21 2.19 8.08) = 5.924% kept HN THR 106 - HD3 PRO 52 3.846% * 3.1992% (0.11 2.31 5.35) = 3.199% kept HN GLU- 12 - HD3 PRO 52 3.846% * 3.0619% (0.30 0.80 0.47) = 3.062% kept HN MET 118 - HD3 PRO 52 3.846% * 2.9584% (0.37 0.64 0.02) = 2.958% kept HN ALA 11 - HD3 PRO 52 3.846% * 2.3118% (0.25 0.73 1.59) = 2.312% kept HN LYS+ 81 - HG3 GLU- 56 3.846% * 1.0078% (0.36 0.22 0.02) = 1.008% kept HN ASP- 115 - HD3 PRO 52 3.846% * 0.7491% (0.09 0.68 0.02) = 0.749% HN LYS+ 117 - HD3 PRO 52 3.846% * 0.4446% (0.07 0.52 0.02) = 0.445% HN SER 49 - HG3 GLU- 56 3.846% * 0.1122% (0.44 0.02 0.02) = 0.112% HN MET 118 - HG3 GLU- 56 3.846% * 0.0956% (0.38 0.02 0.02) = 0.096% HN LEU 67 - HG3 GLU- 56 3.846% * 0.0917% (0.36 0.02 0.02) = 0.092% HN VAL 94 - HG3 GLU- 56 3.846% * 0.0875% (0.34 0.02 0.02) = 0.088% HN VAL 105 - HG3 GLU- 56 3.846% * 0.0831% (0.33 0.02 0.02) = 0.083% HN GLU- 12 - HG3 GLU- 56 3.846% * 0.0787% (0.31 0.02 0.02) = 0.079% HN ALA 11 - HG3 GLU- 56 3.846% * 0.0648% (0.26 0.02 0.02) = 0.065% HN GLU- 45 - HG3 GLU- 56 3.846% * 0.0557% (0.22 0.02 0.02) = 0.056% HN THR 106 - HG3 GLU- 56 3.846% * 0.0286% (0.11 0.02 0.02) = 0.029% HN ASP- 115 - HG3 GLU- 56 3.846% * 0.0227% (0.09 0.02 0.02) = 0.023% HN LYS+ 117 - HG3 GLU- 56 3.846% * 0.0177% (0.07 0.02 0.02) = 0.018% 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): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 1818 (4.81, 1.89, 37.06 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1819 (3.87, 2.13, 36.90 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.31) kept Peak 1820 (2.46, 2.13, 36.97 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.29) kept Peak 1821 (2.22, 1.89, 37.10 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.14) kept Peak 1823 (1.89, 1.89, 37.09 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1824 (0.96, 2.13, 36.88 ppm): 16 chemical-shift based assignments, quality = 0.287, support = 4.3, residual support = 73.8: HG LEU 74 - HD3 PRO 52 6.250% * 33.4061% (0.32 7.11 147.26) = 33.406% kept QG2 ILE 29 - HD3 PRO 52 6.250% * 13.2264% (0.33 2.67 34.15) = 13.226% kept HG12 ILE 68 - HD3 PRO 52 6.250% * 12.9339% (0.33 2.61 49.85) = 12.934% kept HG12 ILE 29 - HD3 PRO 52 6.250% * 12.5875% (0.28 3.00 34.15) = 12.587% kept QD1 LEU 17 - HD3 PRO 52 6.250% * 10.6516% (0.14 5.32 73.75) = 10.652% kept QG1 VAL 105 - HD3 PRO 52 6.250% * 6.1674% (0.15 2.79 15.14) = 6.167% kept QG2 VAL 62 - HD3 PRO 52 6.250% * 5.9451% (0.30 1.33 9.00) = 5.945% kept HG3 LYS+ 63 - HD3 PRO 52 6.250% * 4.4055% (0.38 0.78 0.02) = 4.405% kept HG3 LYS+ 63 - HG3 GLU- 56 6.250% * 0.1150% (0.39 0.02 0.02) = 0.115% QG2 ILE 29 - HG3 GLU- 56 6.250% * 0.1013% (0.34 0.02 0.02) = 0.101% HG12 ILE 68 - HG3 GLU- 56 6.250% * 0.1013% (0.34 0.02 0.02) = 0.101% HG LEU 74 - HG3 GLU- 56 6.250% * 0.0959% (0.32 0.02 0.02) = 0.096% QG2 VAL 62 - HG3 GLU- 56 6.250% * 0.0911% (0.31 0.02 0.02) = 0.091% HG12 ILE 29 - HG3 GLU- 56 6.250% * 0.0858% (0.29 0.02 0.02) = 0.086% QG1 VAL 105 - HG3 GLU- 56 6.250% * 0.0452% (0.15 0.02 0.02) = 0.045% QD1 LEU 17 - HG3 GLU- 56 6.250% * 0.0409% (0.14 0.02 0.02) = 0.041% Peak 1825 (9.09, 2.27, 36.54 ppm): 6 chemical-shift based assignments, quality = 0.212, support = 2.65, residual support = 11.8: HN GLU- 54 - HD3 PRO 52 16.667% * 63.5755% (0.20 3.37 12.58) = 63.575% kept HN LYS+ 66 - HD3 PRO 52 16.667% * 33.6019% (0.24 1.49 11.36) = 33.602% kept HN GLU- 54 - HG2 GLU- 56 16.667% * 1.7852% (0.07 0.29 0.02) = 1.785% kept HN LYS+ 66 - HG3 GLU- 10 16.667% * 0.7327% (0.10 0.08 0.02) = 0.733% HN GLU- 54 - HG3 GLU- 10 16.667% * 0.1584% (0.09 0.02 0.02) = 0.158% HN LYS+ 66 - HG2 GLU- 56 16.667% * 0.1464% (0.08 0.02 0.02) = 0.146% Peak 1826 (8.96, 1.37, 36.77 ppm): 10 chemical-shift based assignments, quality = 0.48, support = 2.53, residual support = 4.37: HN MET 97 - HB3 LYS+ 20 10.000% * 26.3383% (0.67 2.94 6.47) = 26.338% kept HN MET 97 - HB2 LYS+ 20 10.000% * 23.1604% (0.54 3.23 6.47) = 23.160% kept HN PHE 21 - HB3 LYS+ 20 10.000% * 11.6263% (0.30 2.87 4.11) = 11.626% kept HN ARG+ 22 - HB3 LYS+ 20 10.000% * 10.1205% (0.44 1.73 1.63) = 10.120% kept HN PHE 21 - HB2 LYS+ 20 10.000% * 9.3765% (0.24 2.89 4.11) = 9.376% kept HN ARG+ 22 - HB2 LYS+ 20 10.000% * 8.7391% (0.35 1.86 1.63) = 8.739% kept HN THR 96 - HB3 LYS+ 20 10.000% * 3.9493% (0.38 0.77 0.02) = 3.949% kept HN THR 96 - HB2 LYS+ 20 10.000% * 2.9019% (0.31 0.71 0.02) = 2.902% kept HN LEU 17 - HB3 LYS+ 20 10.000% * 2.1429% (0.61 0.26 0.02) = 2.143% kept HN LEU 17 - HB2 LYS+ 20 10.000% * 1.6448% (0.49 0.25 0.02) = 1.645% kept Peak 1827 (8.36, 2.23, 36.64 ppm): 35 chemical-shift based assignments, quality = 0.589, support = 1.99, residual support = 8.72: HN GLU- 109 - HG3 GLU- 109 2.857% * 22.2753% (0.74 2.21 11.57) = 22.275% kept HN LYS+ 108 - HG3 GLU- 109 2.857% * 18.4035% (0.75 1.79 3.08) = 18.403% kept HN ALA 103 - HD3 PRO 52 2.857% * 18.1357% (0.39 3.42 22.09) = 18.136% kept HN LYS+ 108 - HG3 GLU- 107 2.857% * 15.2509% (0.78 1.44 1.20) = 15.251% kept HN GLU- 50 - HD3 PRO 52 2.857% * 8.5117% (0.23 2.74 9.67) = 8.512% kept HN LYS+ 108 - HD3 PRO 52 2.857% * 6.4560% (0.49 0.96 8.68) = 6.456% kept HN GLU- 109 - HG3 GLU- 107 2.857% * 4.3035% (0.76 0.41 0.02) = 4.304% kept HN GLU- 109 - HD3 PRO 52 2.857% * 2.5822% (0.48 0.39 0.16) = 2.582% kept HN LYS+ 108 - HG3 GLU- 75 2.857% * 0.2539% (0.93 0.02 0.02) = 0.254% HN GLU- 109 - HG3 GLU- 75 2.857% * 0.2489% (0.91 0.02 0.02) = 0.249% HN LYS+ 108 - HG3 GLU- 10 2.857% * 0.2142% (0.79 0.02 0.02) = 0.214% HN GLU- 109 - HG3 GLU- 10 2.857% * 0.2100% (0.77 0.02 0.02) = 0.210% HN ALA 103 - HG3 GLU- 75 2.857% * 0.2011% (0.74 0.02 0.02) = 0.201% HN LYS+ 108 - HG2 GLU- 56 2.857% * 0.1981% (0.73 0.02 0.02) = 0.198% HN GLU- 109 - HG2 GLU- 56 2.857% * 0.1942% (0.71 0.02 0.02) = 0.194% HN GLY 71 - HG3 GLU- 75 2.857% * 0.1910% (0.70 0.02 0.02) = 0.191% HN ALA 103 - HG3 GLU- 10 2.857% * 0.1696% (0.62 0.02 0.02) = 0.170% HN ALA 103 - HG3 GLU- 107 2.857% * 0.1682% (0.62 0.02 0.02) = 0.168% HN ALA 103 - HG3 GLU- 109 2.857% * 0.1626% (0.60 0.02 0.02) = 0.163% HN GLY 71 - HG3 GLU- 10 2.857% * 0.1612% (0.59 0.02 0.02) = 0.161% HN GLY 71 - HG3 GLU- 107 2.857% * 0.1598% (0.59 0.02 0.02) = 0.160% HN ALA 103 - HG2 GLU- 56 2.857% * 0.1569% (0.58 0.02 0.11) = 0.157% HN GLY 71 - HG3 GLU- 109 2.857% * 0.1545% (0.57 0.02 0.02) = 0.154% HN GLY 71 - HG2 GLU- 56 2.857% * 0.1491% (0.55 0.02 0.02) = 0.149% HN LYS+ 108 - HG3 GLU- 54 2.857% * 0.1212% (0.44 0.02 0.02) = 0.121% HN GLU- 109 - HG3 GLU- 54 2.857% * 0.1188% (0.44 0.02 0.02) = 0.119% HN GLU- 50 - HG3 GLU- 75 2.857% * 0.1180% (0.43 0.02 0.02) = 0.118% HN GLY 71 - HD3 PRO 52 2.857% * 0.1008% (0.37 0.02 0.02) = 0.101% HN GLU- 50 - HG3 GLU- 10 2.857% * 0.0995% (0.37 0.02 0.02) = 0.100% HN GLU- 50 - HG3 GLU- 107 2.857% * 0.0986% (0.36 0.02 0.02) = 0.099% HN ALA 103 - HG3 GLU- 54 2.857% * 0.0960% (0.35 0.02 0.02) = 0.096% HN GLU- 50 - HG3 GLU- 109 2.857% * 0.0954% (0.35 0.02 0.02) = 0.095% HN GLU- 50 - HG2 GLU- 56 2.857% * 0.0920% (0.34 0.02 0.02) = 0.092% HN GLY 71 - HG3 GLU- 54 2.857% * 0.0912% (0.33 0.02 0.02) = 0.091% HN GLU- 50 - HG3 GLU- 54 2.857% * 0.0563% (0.21 0.02 0.02) = 0.056% Peak 1828 (8.34, 2.34, 36.71 ppm): 16 chemical-shift based assignments, quality = 0.476, support = 2.77, residual support = 12.8: HN GLU- 50 - HG3 GLU- 50 6.250% * 40.9418% (0.59 3.59 17.67) = 40.942% kept HN GLU- 50 - HD3 PRO 52 6.250% * 29.3452% (0.56 2.74 9.67) = 29.345% kept HN ALA 103 - HD3 PRO 52 6.250% * 9.6688% (0.15 3.42 22.09) = 9.669% kept HN LYS+ 108 - HD3 PRO 52 6.250% * 5.3206% (0.29 0.96 8.68) = 5.321% kept HN ASN 76 - HD3 PRO 52 6.250% * 4.4090% (0.24 0.95 0.79) = 4.409% kept HN GLU- 109 - HD3 PRO 52 6.250% * 3.7256% (0.49 0.39 0.16) = 3.726% kept HN GLY 114 - HD3 PRO 52 6.250% * 3.3259% (0.31 0.56 1.37) = 3.326% kept HN VAL 99 - HD3 PRO 52 6.250% * 2.5175% (0.09 1.44 3.23) = 2.517% kept HN GLU- 109 - HG3 GLU- 50 6.250% * 0.2012% (0.52 0.02 0.02) = 0.201% HN GLY 114 - HG3 GLU- 50 6.250% * 0.1267% (0.33 0.02 0.02) = 0.127% HN LYS+ 108 - HG3 GLU- 50 6.250% * 0.1173% (0.30 0.02 0.02) = 0.117% HN ASN 76 - HG3 GLU- 50 6.250% * 0.0990% (0.26 0.02 0.02) = 0.099% HN ALA 103 - HG3 GLU- 50 6.250% * 0.0601% (0.16 0.02 0.02) = 0.060% HN GLY 71 - HG3 GLU- 50 6.250% * 0.0536% (0.14 0.02 0.02) = 0.054% HN GLY 71 - HD3 PRO 52 6.250% * 0.0505% (0.13 0.02 0.02) = 0.050% HN VAL 99 - HG3 GLU- 50 6.250% * 0.0372% (0.10 0.02 0.02) = 0.037% Peak 1829 (4.74, 1.37, 36.77 ppm): 14 chemical-shift based assignments, quality = 0.164, support = 3.64, residual support = 37.0: T HD3 PRO 52 - HB3 LYS+ 20 7.143% * 41.1407% (0.11 10.00 4.60 48.41) = 41.141% kept T HD3 PRO 52 - HB2 LYS+ 20 7.143% * 35.0578% (0.10 10.00 4.38 48.41) = 35.058% kept HA PRO 31 - HB3 LYS+ 20 7.143% * 9.1446% (0.45 1.00 1.12 0.70) = 9.145% kept HA2 GLY 30 - HB3 LYS+ 20 7.143% * 5.5722% (0.26 1.00 1.17 0.02) = 5.572% kept HA PRO 31 - HB2 LYS+ 20 7.143% * 4.2785% (0.39 1.00 0.61 0.70) = 4.278% kept HA2 GLY 30 - HB2 LYS+ 20 7.143% * 2.6305% (0.22 1.00 0.65 0.02) = 2.630% kept HA MET 118 - HB3 LYS+ 20 7.143% * 1.0202% (0.45 1.00 0.12 0.02) = 1.020% kept HA HIS+ 7 - HB3 LYS+ 20 7.143% * 0.2512% (0.70 1.00 0.02 0.02) = 0.251% HA HIS+ 7 - HB2 LYS+ 20 7.143% * 0.2141% (0.59 1.00 0.02 0.02) = 0.214% HA HIS+ 5 - HB3 LYS+ 20 7.143% * 0.1537% (0.43 1.00 0.02 0.02) = 0.154% HA VAL 40 - HB3 LYS+ 20 7.143% * 0.1435% (0.40 1.00 0.02 0.02) = 0.144% HA MET 118 - HB2 LYS+ 20 7.143% * 0.1397% (0.39 1.00 0.02 0.02) = 0.140% HA HIS+ 5 - HB2 LYS+ 20 7.143% * 0.1310% (0.36 1.00 0.02 0.02) = 0.131% HA VAL 40 - HB2 LYS+ 20 7.143% * 0.1223% (0.34 1.00 0.02 0.02) = 0.122% Peak 1830 (4.53, 4.30, 36.77 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 1832 (4.46, 2.33, 36.73 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.17) kept Peak 1833 (4.27, 2.34, 36.56 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.24) kept Peak 1835 (2.45, 2.46, 36.81 ppm): 3 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.46) kept HG3 GLU- 45 - HG3 GLU- 45 (0.41) kept HG2 GLU- 45 - HG2 GLU- 45 (0.10) kept Peak 1836 (2.34, 2.33, 36.60 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.34) kept HG3 GLU- 50 - HG3 GLU- 50 (0.24) kept Peak 1838 (2.13, 2.46, 36.81 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.30) kept Peak 1843 (1.37, 1.37, 36.76 ppm): 2 diagonal assignments: HB3 LYS+ 20 - HB3 LYS+ 20 (0.64) kept HB2 LYS+ 20 - HB2 LYS+ 20 (0.41) kept Peak 1846 (1.05, 1.37, 36.76 ppm): 4 chemical-shift based assignments, quality = 0.58, support = 2.47, residual support = 8.95: HG LEU 74 - HB3 LYS+ 20 25.000% * 53.3895% (0.62 2.45 8.97) = 53.390% kept HG LEU 74 - HB2 LYS+ 20 25.000% * 46.4388% (0.53 2.50 8.97) = 46.439% kept HG13 ILE 100 - HB3 LYS+ 20 25.000% * 0.0927% (0.13 0.02 0.02) = 0.093% HG13 ILE 100 - HB2 LYS+ 20 25.000% * 0.0790% (0.11 0.02 0.02) = 0.079% Peak 1847 (0.96, 2.46, 36.82 ppm): 24 chemical-shift based assignments, quality = 0.37, support = 4.18, residual support = 75.3: HG LEU 74 - HD3 PRO 52 4.167% * 39.3510% (0.50 7.11 147.26) = 39.351% kept QG2 ILE 29 - HD3 PRO 52 4.167% * 10.4865% (0.36 2.67 34.15) = 10.486% kept HG12 ILE 68 - HD3 PRO 52 4.167% * 10.2545% (0.36 2.61 49.85) = 10.255% kept HG12 ILE 29 - HD3 PRO 52 4.167% * 9.2126% (0.28 3.00 34.15) = 9.213% kept QD1 LEU 17 - HD3 PRO 52 4.167% * 6.1323% (0.10 5.32 73.75) = 6.132% kept QG2 VAL 62 - HD3 PRO 52 4.167% * 4.4687% (0.30 1.33 9.00) = 4.469% kept HG3 LYS+ 63 - HD3 PRO 52 4.167% * 3.7837% (0.44 0.78 0.02) = 3.784% kept QG1 VAL 105 - HD3 PRO 52 4.167% * 3.6466% (0.12 2.79 15.14) = 3.647% kept HG LEU 74 - HG3 GLU- 45 4.167% * 2.7890% (0.46 0.55 0.02) = 2.789% kept QG2 ILE 29 - HG3 GLU- 45 4.167% * 1.5884% (0.33 0.44 0.02) = 1.588% kept HG3 LYS+ 63 - HG3 GLU- 45 4.167% * 1.5677% (0.41 0.35 0.02) = 1.568% kept HG LEU 74 - HG2 GLU- 45 4.167% * 1.5211% (0.26 0.53 0.02) = 1.521% kept HG12 ILE 68 - HG3 GLU- 45 4.167% * 1.1245% (0.33 0.31 0.02) = 1.125% kept HG12 ILE 29 - HG3 GLU- 45 4.167% * 0.8861% (0.26 0.31 0.02) = 0.886% QG2 ILE 29 - HG2 GLU- 45 4.167% * 0.8663% (0.19 0.42 0.02) = 0.866% HG3 LYS+ 63 - HG2 GLU- 45 4.167% * 0.8550% (0.23 0.34 0.02) = 0.855% QG2 VAL 62 - HG3 GLU- 45 4.167% * 0.7144% (0.28 0.23 0.02) = 0.714% HG12 ILE 68 - HG2 GLU- 45 4.167% * 0.6133% (0.19 0.30 0.02) = 0.613% QG2 VAL 62 - HG2 GLU- 45 4.167% * 0.0349% (0.16 0.02 0.02) = 0.035% HG12 ILE 29 - HG2 GLU- 45 4.167% * 0.0320% (0.14 0.02 0.02) = 0.032% QG1 VAL 105 - HG3 GLU- 45 4.167% * 0.0242% (0.11 0.02 0.02) = 0.024% QD1 LEU 17 - HG3 GLU- 45 4.167% * 0.0213% (0.10 0.02 0.29) = 0.021% QG1 VAL 105 - HG2 GLU- 45 4.167% * 0.0136% (0.06 0.02 0.02) = 0.014% QD1 LEU 17 - HG2 GLU- 45 4.167% * 0.0120% (0.05 0.02 0.29) = 0.012% Peak 1849 (0.69, 1.37, 36.75 ppm): 18 chemical-shift based assignments, quality = 0.574, support = 2.45, residual support = 10.6: HG12 ILE 19 - HB3 LYS+ 20 5.556% * 19.3723% (0.62 2.68 13.20) = 19.372% kept QD1 ILE 19 - HB3 LYS+ 20 5.556% * 18.6250% (0.62 2.56 13.20) = 18.625% kept QG2 VAL 94 - HB2 LYS+ 20 5.556% * 16.1938% (0.53 2.61 5.49) = 16.194% kept QG2 VAL 94 - HB3 LYS+ 20 5.556% * 15.8029% (0.62 2.17 5.49) = 15.803% kept HG12 ILE 19 - HB2 LYS+ 20 5.556% * 14.9039% (0.53 2.42 13.20) = 14.904% kept QD1 ILE 19 - HB2 LYS+ 20 5.556% * 14.2430% (0.53 2.30 13.20) = 14.243% kept HG LEU 67 - HB3 LYS+ 20 5.556% * 0.1003% (0.43 0.02 0.02) = 0.100% HG2 PRO 59 - HB3 LYS+ 20 5.556% * 0.0944% (0.40 0.02 0.02) = 0.094% HB2 LEU 9 - HB3 LYS+ 20 5.556% * 0.0944% (0.40 0.02 0.02) = 0.094% QG1 VAL 62 - HB3 LYS+ 20 5.556% * 0.0885% (0.38 0.02 0.02) = 0.089% HG LEU 67 - HB2 LYS+ 20 5.556% * 0.0854% (0.37 0.02 0.02) = 0.085% HB2 LEU 9 - HB2 LYS+ 20 5.556% * 0.0805% (0.34 0.02 0.02) = 0.080% HG2 PRO 59 - HB2 LYS+ 20 5.556% * 0.0805% (0.34 0.02 0.02) = 0.080% QG1 VAL 62 - HB2 LYS+ 20 5.556% * 0.0754% (0.32 0.02 0.02) = 0.075% QG2 ILE 101 - HB3 LYS+ 20 5.556% * 0.0498% (0.21 0.02 0.02) = 0.050% QG2 ILE 101 - HB2 LYS+ 20 5.556% * 0.0424% (0.18 0.02 0.02) = 0.042% QG2 ILE 48 - HB3 LYS+ 20 5.556% * 0.0364% (0.16 0.02 0.02) = 0.036% QG2 ILE 48 - HB2 LYS+ 20 5.556% * 0.0310% (0.13 0.02 0.02) = 0.031% Peak 1850 (8.83, 1.59, 36.42 ppm): 6 chemical-shift based assignments, quality = 0.283, support = 2.69, residual support = 21.5: O HN LYS+ 32 - HB3 LYS+ 32 16.667% * 90.4170% (0.30 10.0 2.77 22.96) = 90.417% kept HN LYS+ 60 - HD3 PRO 52 16.667% * 4.7518% (0.14 1.0 2.24 6.52) = 4.752% kept HN ASN 57 - HD3 PRO 52 16.667% * 2.4323% (0.09 1.0 1.75 6.07) = 2.432% kept HN LYS+ 32 - HD3 PRO 52 16.667% * 2.2084% (0.11 1.0 1.32 15.09) = 2.208% kept HN LYS+ 60 - HB3 LYS+ 32 16.667% * 0.1149% (0.38 1.0 0.02 0.02) = 0.115% HN ASN 57 - HB3 LYS+ 32 16.667% * 0.0755% (0.25 1.0 0.02 0.02) = 0.076% Peak 1851 (8.76, 2.33, 36.49 ppm): 12 chemical-shift based assignments, quality = 0.43, support = 2.73, residual support = 10.3: HN PHE 34 - HD3 PRO 52 8.333% * 40.4588% (0.57 3.23 9.66) = 40.459% kept HN VAL 62 - HD3 PRO 52 8.333% * 21.5945% (0.58 1.70 9.00) = 21.595% kept HN THR 95 - HD3 PRO 52 8.333% * 17.5043% (0.22 3.65 12.75) = 17.504% kept HN ILE 101 - HD3 PRO 52 8.333% * 11.2378% (0.20 2.58 15.01) = 11.238% kept HN SER 69 - HD3 PRO 52 8.333% * 4.5508% (0.12 1.80 9.22) = 4.551% kept HN GLU- 56 - HD3 PRO 52 8.333% * 4.4887% (0.18 1.14 2.16) = 4.489% kept HN VAL 62 - HG3 GLU- 50 8.333% * 0.0512% (0.12 0.02 0.02) = 0.051% HN PHE 34 - HG3 GLU- 50 8.333% * 0.0507% (0.12 0.02 0.02) = 0.051% HN THR 95 - HG3 GLU- 50 8.333% * 0.0194% (0.04 0.02 0.02) = 0.019% HN ILE 101 - HG3 GLU- 50 8.333% * 0.0176% (0.04 0.02 0.02) = 0.018% HN GLU- 56 - HG3 GLU- 50 8.333% * 0.0160% (0.04 0.02 0.02) = 0.016% HN SER 69 - HG3 GLU- 50 8.333% * 0.0102% (0.02 0.02 0.02) = 0.010% Peak 1852 (8.75, 2.06, 36.20 ppm): 5 chemical-shift based assignments, quality = 0.278, support = 2.55, residual support = 10.3: HN PHE 34 - HD3 PRO 52 20.000% * 35.4487% (0.30 3.23 9.66) = 35.449% kept HN ILE 101 - HD3 PRO 52 20.000% * 23.9502% (0.25 2.58 15.01) = 23.950% kept HN VAL 62 - HD3 PRO 52 20.000% * 22.6016% (0.36 1.70 9.00) = 22.602% kept HN GLU- 56 - HD3 PRO 52 20.000% * 9.9126% (0.24 1.14 2.16) = 9.913% kept HN THR 95 - HD3 PRO 52 20.000% * 8.0869% (0.06 3.65 12.75) = 8.087% kept Peak 1853 (8.44, 2.26, 36.43 ppm): 36 chemical-shift based assignments, quality = 0.362, support = 3.26, residual support = 49.0: HN ARG+ 53 - HD3 PRO 52 2.778% * 28.9038% (0.41 4.66 21.15) = 28.904% kept HN LEU 74 - HD3 PRO 52 2.778% * 27.9446% (0.48 3.84 147.26) = 27.945% kept HN GLU- 75 - HD3 PRO 52 2.778% * 13.5821% (0.39 2.30 3.08) = 13.582% kept HN LEU 74 - HG3 GLU- 75 2.778% * 7.8811% (0.20 2.64 3.69) = 7.881% kept HN LYS+ 113 - HD3 PRO 52 2.778% * 6.1273% (0.28 1.44 2.45) = 6.127% kept HN GLU- 75 - HG3 GLU- 75 2.778% * 5.8985% (0.16 2.44 13.80) = 5.899% kept HN HIS+ 14 - HD3 PRO 52 2.778% * 4.0935% (0.26 1.04 0.62) = 4.094% kept HN GLY 92 - HD3 PRO 52 2.778% * 2.4233% (0.11 1.51 1.00) = 2.423% kept HN GLU- 107 - HD3 PRO 52 2.778% * 1.6618% (0.20 0.55 0.02) = 1.662% kept HN LEU 74 - HG3 GLU- 10 2.778% * 0.1214% (0.40 0.02 0.02) = 0.121% HN CYS 123 - HD3 PRO 52 2.778% * 0.1179% (0.39 0.02 0.02) = 0.118% HN ARG+ 53 - HG3 GLU- 10 2.778% * 0.1035% (0.34 0.02 0.02) = 0.103% HN GLU- 75 - HG3 GLU- 10 2.778% * 0.0983% (0.32 0.02 0.02) = 0.098% HN CYS 123 - HG3 GLU- 10 2.778% * 0.0983% (0.32 0.02 0.02) = 0.098% HN LYS+ 113 - HG3 GLU- 10 2.778% * 0.0712% (0.23 0.02 0.02) = 0.071% HN HIS+ 6 - HD3 PRO 52 2.778% * 0.0667% (0.22 0.02 0.02) = 0.067% HN HIS+ 14 - HG3 GLU- 10 2.778% * 0.0659% (0.22 0.02 0.02) = 0.066% HN LEU 74 - HG2 GLU- 56 2.778% * 0.0658% (0.22 0.02 0.02) = 0.066% HN ARG+ 53 - HG2 GLU- 56 2.778% * 0.0561% (0.18 0.02 0.02) = 0.056% HN HIS+ 6 - HG3 GLU- 10 2.778% * 0.0557% (0.18 0.02 0.02) = 0.056% HN CYS 123 - HG2 GLU- 56 2.778% * 0.0533% (0.17 0.02 0.02) = 0.053% HN GLU- 75 - HG2 GLU- 56 2.778% * 0.0533% (0.17 0.02 0.02) = 0.053% HN ARG+ 53 - HG3 GLU- 75 2.778% * 0.0509% (0.17 0.02 0.02) = 0.051% HN GLU- 107 - HG3 GLU- 10 2.778% * 0.0508% (0.17 0.02 0.02) = 0.051% HN CYS 123 - HG3 GLU- 75 2.778% * 0.0484% (0.16 0.02 0.02) = 0.048% HN LYS+ 113 - HG2 GLU- 56 2.778% * 0.0386% (0.13 0.02 0.02) = 0.039% HN HIS+ 14 - HG2 GLU- 56 2.778% * 0.0357% (0.12 0.02 0.02) = 0.036% HN LYS+ 113 - HG3 GLU- 75 2.778% * 0.0350% (0.11 0.02 0.02) = 0.035% HN HIS+ 14 - HG3 GLU- 75 2.778% * 0.0324% (0.11 0.02 0.02) = 0.032% HN HIS+ 6 - HG2 GLU- 56 2.778% * 0.0302% (0.10 0.02 0.02) = 0.030% HN GLU- 107 - HG2 GLU- 56 2.778% * 0.0276% (0.09 0.02 0.02) = 0.028% HN HIS+ 6 - HG3 GLU- 75 2.778% * 0.0274% (0.09 0.02 0.02) = 0.027% HN GLY 92 - HG3 GLU- 10 2.778% * 0.0268% (0.09 0.02 0.02) = 0.027% HN GLU- 107 - HG3 GLU- 75 2.778% * 0.0250% (0.08 0.02 0.02) = 0.025% HN GLY 92 - HG2 GLU- 56 2.778% * 0.0145% (0.05 0.02 0.02) = 0.015% HN GLY 92 - HG3 GLU- 75 2.778% * 0.0132% (0.04 0.02 0.02) = 0.013% Peak 1854 (8.20, 1.59, 36.43 ppm): 18 chemical-shift based assignments, quality = 0.228, support = 3.34, residual support = 10.8: HN ALA 33 - HB3 LYS+ 32 5.556% * 46.6156% (0.37 4.25 9.81) = 46.616% kept HN ALA 33 - HD3 PRO 52 5.556% * 14.1453% (0.13 3.59 17.10) = 14.145% kept HN VAL 105 - HD3 PRO 52 5.556% * 10.6070% (0.09 3.85 15.14) = 10.607% kept HN GLU- 45 - HD3 PRO 52 5.556% * 8.3141% (0.13 2.19 8.08) = 8.314% kept HN VAL 94 - HD3 PRO 52 5.556% * 5.2288% (0.09 2.03 20.40) = 5.229% kept HN ASN 119 - HD3 PRO 52 5.556% * 3.8340% (0.11 1.16 1.80) = 3.834% kept HN ALA 11 - HD3 PRO 52 5.556% * 2.5525% (0.12 0.73 1.59) = 2.552% kept HN LYS+ 117 - HD3 PRO 52 5.556% * 2.3358% (0.15 0.52 0.02) = 2.336% kept HN LYS+ 120 - HD3 PRO 52 5.556% * 2.2109% (0.05 1.43 9.87) = 2.211% kept HN SER 49 - HD3 PRO 52 5.556% * 1.5778% (0.02 2.56 5.77) = 1.578% kept HN SER 49 - HB3 LYS+ 32 5.556% * 1.3566% (0.06 0.79 0.24) = 1.357% kept HN LYS+ 117 - HB3 LYS+ 32 5.556% * 0.2506% (0.42 0.02 0.02) = 0.251% HN GLU- 45 - HB3 LYS+ 32 5.556% * 0.2112% (0.35 0.02 0.02) = 0.211% HN ALA 11 - HB3 LYS+ 32 5.556% * 0.1932% (0.32 0.02 0.02) = 0.193% HN ASN 119 - HB3 LYS+ 32 5.556% * 0.1836% (0.31 0.02 0.02) = 0.184% HN VAL 105 - HB3 LYS+ 32 5.556% * 0.1534% (0.26 0.02 0.02) = 0.153% HN VAL 94 - HB3 LYS+ 32 5.556% * 0.1432% (0.24 0.02 0.02) = 0.143% HN LYS+ 120 - HB3 LYS+ 32 5.556% * 0.0862% (0.14 0.02 0.02) = 0.086% Peak 1855 (7.35, 1.59, 36.42 ppm): 14 chemical-shift based assignments, quality = 0.224, support = 3.9, residual support = 59.3: HE21 GLN 16 - HB3 LYS+ 32 7.143% * 23.7644% (0.41 3.26 10.54) = 23.764% kept HE21 GLN 16 - HD3 PRO 52 7.143% * 18.6317% (0.15 7.09 258.54) = 18.632% kept QE PHE 34 - HB3 LYS+ 32 7.143% * 16.5526% (0.24 3.90 12.58) = 16.553% kept HZ PHE 34 - HB3 LYS+ 32 7.143% * 14.3554% (0.24 3.38 12.58) = 14.355% kept HZ2 TRP 51 - HD3 PRO 52 7.143% * 5.7000% (0.09 3.73 45.43) = 5.700% kept HE22 GLN 102 - HD3 PRO 52 7.143% * 4.0742% (0.09 2.66 8.09) = 4.074% kept QD PHE 34 - HB3 LYS+ 32 7.143% * 3.9061% (0.07 2.98 12.58) = 3.906% kept HZ PHE 34 - HD3 PRO 52 7.143% * 3.3451% (0.09 2.19 9.66) = 3.345% kept HE ARG+ 53 - HD3 PRO 52 7.143% * 3.0596% (0.07 2.33 21.15) = 3.060% kept QE PHE 34 - HD3 PRO 52 7.143% * 2.7234% (0.09 1.78 9.66) = 2.723% kept HZ2 TRP 51 - HB3 LYS+ 32 7.143% * 2.5916% (0.24 0.61 0.33) = 2.592% kept QD PHE 34 - HD3 PRO 52 7.143% * 1.1381% (0.03 2.41 9.66) = 1.138% kept HE22 GLN 102 - HB3 LYS+ 32 7.143% * 0.0849% (0.24 0.02 0.02) = 0.085% HE ARG+ 53 - HB3 LYS+ 32 7.143% * 0.0730% (0.20 0.02 0.02) = 0.073% Peak 1856 (4.49, 1.59, 36.43 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1857 (4.24, 2.24, 36.46 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.22) kept Peak 1874 (2.24, 2.24, 36.44 ppm): 6 diagonal assignments: HG3 GLU- 10 - HG3 GLU- 10 (0.74) kept HG3 GLU- 75 - HG3 GLU- 75 (0.44) kept HG2 GLU- 56 - HG2 GLU- 56 (0.39) kept HD3 PRO 52 - HD3 PRO 52 (0.27) kept HG3 GLU- 107 - HG3 GLU- 107 (0.06) kept HG3 GLU- 109 - HG3 GLU- 109 (0.04) kept Peak 1879 (2.01, 2.25, 36.44 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.19) kept Peak 1882 (1.59, 1.59, 36.44 ppm): 2 diagonal assignments: HB3 LYS+ 32 - HB3 LYS+ 32 (0.46) kept HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 1891 (0.56, 2.08, 36.16 ppm): 3 chemical-shift based assignments, quality = 0.317, support = 2.4, residual support = 27.6: T QD1 ILE 101 - HD3 PRO 52 33.333% * 76.2856% (0.39 10.00 1.64 15.01) = 76.286% kept T QD1 LEU 23 - HD3 PRO 52 33.333% * 21.4196% (0.09 10.00 5.11 73.82) = 21.420% kept HG13 ILE 101 - HD3 PRO 52 33.333% * 2.2948% (0.08 1.00 2.41 15.01) = 2.295% kept Peak 1893 (4.97, 2.05, 35.94 ppm): 1 chemical-shift based assignment, quality = 0.075, support = 3.77, residual support = 49.8: HA ILE 68 - HD3 PRO 52 100.000% *100.0000% (0.07 3.77 49.85) = 100.000% kept Peak 1894 (2.07, 2.06, 36.16 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1895 (1.63, 2.06, 36.09 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1896 (1.28, 2.07, 36.14 ppm): 6 chemical-shift based assignments, quality = 0.297, support = 4.63, residual support = 87.3: T HG LEU 74 - HD3 PRO 52 16.667% * 44.0491% (0.30 10.00 7.11 147.26) = 44.049% kept T HG2 LYS+ 32 - HD3 PRO 52 16.667% * 37.6833% (0.26 10.00 2.61 15.09) = 37.683% kept HB3 LEU 74 - HD3 PRO 52 16.667% * 11.3203% (0.40 1.00 3.90 147.26) = 11.320% kept HB2 LYS+ 81 - HD3 PRO 52 16.667% * 2.6922% (0.40 1.00 0.93 1.80) = 2.692% kept HB2 LYS+ 55 - HD3 PRO 52 16.667% * 2.6649% (0.32 1.00 1.14 1.11) = 2.665% kept QG2 THR 46 - HD3 PRO 52 16.667% * 1.5902% (0.23 1.00 0.96 1.11) = 1.590% kept Peak 1897 (0.72, 2.07, 36.17 ppm): 13 chemical-shift based assignments, quality = 0.263, support = 2.78, residual support = 27.9: QG2 ILE 48 - HD3 PRO 52 7.692% * 19.1450% (0.37 3.57 18.33) = 19.145% kept QG2 ILE 101 - HD3 PRO 52 7.692% * 10.7894% (0.34 2.19 15.01) = 10.789% kept QD1 ILE 68 - HD3 PRO 52 7.692% * 10.3278% (0.27 2.65 49.85) = 10.328% kept HG LEU 67 - HD3 PRO 52 7.692% * 7.5774% (0.21 2.54 17.22) = 7.577% kept HG2 LYS+ 120 - HD3 PRO 52 7.692% * 7.4846% (0.33 1.58 9.87) = 7.485% kept HB2 LEU 9 - HD3 PRO 52 7.692% * 7.0847% (0.22 2.20 18.97) = 7.085% kept QD2 LEU 9 - HD3 PRO 52 7.692% * 6.7670% (0.27 1.74 18.97) = 6.767% kept HG2 PRO 59 - HD3 PRO 52 7.692% * 6.5960% (0.22 2.05 3.31) = 6.596% kept QD1 LEU 9 - HD3 PRO 52 7.692% * 6.1143% (0.19 2.21 18.97) = 6.114% kept HG LEU 74 - HD3 PRO 52 7.692% * 6.0602% (0.06 7.11 147.26) = 6.060% kept QG2 VAL 40 - HD3 PRO 52 7.692% * 4.0681% (0.35 0.80 0.02) = 4.068% kept QD1 ILE 19 - HD3 PRO 52 7.692% * 4.0672% (0.06 4.64 55.16) = 4.067% kept HG3 LYS+ 66 - HD3 PRO 52 7.692% * 3.9184% (0.13 2.02 11.36) = 3.918% kept Peak 1898 (4.98, 1.96, 35.80 ppm): 2 chemical-shift based assignments, quality = 0.195, support = 3.47, residual support = 42.1: HA ILE 68 - HD3 PRO 52 50.000% * 80.6134% (0.22 3.77 49.85) = 80.613% kept HA PHE 34 - HD3 PRO 52 50.000% * 19.3866% (0.09 2.24 9.66) = 19.387% kept Peak 1899 (1.99, 1.96, 35.77 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 1909 (2.23, 2.25, 35.02 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.25) kept Peak 1911 (8.83, 1.85, 34.49 ppm): 9 chemical-shift based assignments, quality = 0.498, support = 1.44, residual support = 4.68: HN LYS+ 60 - HB2 LYS+ 66 11.111% * 47.9471% (0.85 1.01 0.98) = 47.947% kept HN LYS+ 60 - HD3 PRO 52 11.111% * 25.7554% (0.21 2.24 6.52) = 25.755% kept HN ASN 57 - HD3 PRO 52 11.111% * 12.6665% (0.13 1.75 6.07) = 12.666% kept HN LYS+ 32 - HD3 PRO 52 11.111% * 11.6549% (0.16 1.32 15.09) = 11.655% kept HN LYS+ 32 - HB2 LYS+ 66 11.111% * 0.7284% (0.65 0.02 0.02) = 0.728% HN ASN 57 - HB2 LYS+ 66 11.111% * 0.6004% (0.54 0.02 0.02) = 0.600% HN LYS+ 60 - HB3 LYS+ 72 11.111% * 0.2700% (0.24 0.02 0.02) = 0.270% HN LYS+ 32 - HB3 LYS+ 72 11.111% * 0.2068% (0.19 0.02 0.02) = 0.207% HN ASN 57 - HB3 LYS+ 72 11.111% * 0.1705% (0.15 0.02 0.02) = 0.170% Peak 1912 (4.43, 1.66, 34.55 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1913 (4.37, 1.85, 34.50 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1914 (2.24, 1.67, 34.43 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1915 (2.14, 2.36, 34.32 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.23) kept Peak 1916 (1.68, 1.85, 34.48 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1917 (1.67, 1.66, 34.47 ppm): 3 diagonal assignments: HB3 MET 97 - HB3 MET 97 (0.36) kept HB VAL 99 - HB VAL 99 (0.05) kept HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 1918 (1.51, 1.86, 34.37 ppm): 27 chemical-shift based assignments, quality = 0.41, support = 2.49, residual support = 21.5: O HG3 LYS+ 72 - HB3 LYS+ 72 3.704% * 32.9219% (0.56 10.0 1.00 2.98 23.05) = 32.922% kept O HB2 LYS+ 72 - HB3 LYS+ 72 3.704% * 32.2700% (0.55 10.0 1.00 2.10 23.05) = 32.270% kept O T HG3 PRO 52 - HD3 PRO 52 3.704% * 10.3621% (0.18 10.0 10.00 2.12 3.87) = 10.362% kept T HG LEU 9 - HD3 PRO 52 3.704% * 7.6764% (0.13 1.0 10.00 2.57 18.97) = 7.676% kept T HG LEU 74 - HB2 LYS+ 66 3.704% * 6.1940% (0.11 1.0 10.00 3.08 12.29) = 6.194% kept T HG3 LYS+ 72 - HD3 PRO 52 3.704% * 4.9873% (0.23 1.0 10.00 0.74 0.02) = 4.987% kept T HG LEU 74 - HD3 PRO 52 3.704% * 2.5924% (0.04 1.0 10.00 7.11 147.26) = 2.592% kept HG LEU 43 - HD3 PRO 52 3.704% * 0.7701% (0.20 1.0 1.00 1.31 1.02) = 0.770% HD3 LYS+ 108 - HD3 PRO 52 3.704% * 0.7407% (0.23 1.0 1.00 1.10 8.68) = 0.741% T HG LEU 74 - HB3 LYS+ 72 3.704% * 0.4932% (0.11 1.0 10.00 0.16 0.02) = 0.493% T QB ALA 70 - HD3 PRO 52 3.704% * 0.4553% (0.05 1.0 10.00 0.30 0.02) = 0.455% QG2 VAL 80 - HD3 PRO 52 3.704% * 0.2157% (0.07 1.0 1.00 1.03 2.16) = 0.216% HD3 LYS+ 108 - HB3 LYS+ 72 3.704% * 0.0328% (0.56 1.0 1.00 0.02 0.02) = 0.033% HG3 LYS+ 72 - HB2 LYS+ 66 3.704% * 0.0324% (0.55 1.0 1.00 0.02 0.02) = 0.032% HD3 LYS+ 108 - HB2 LYS+ 66 3.704% * 0.0323% (0.55 1.0 1.00 0.02 0.02) = 0.032% HB2 LYS+ 72 - HB2 LYS+ 66 3.704% * 0.0318% (0.54 1.0 1.00 0.02 0.02) = 0.032% HG LEU 43 - HB3 LYS+ 72 3.704% * 0.0286% (0.49 1.0 1.00 0.02 0.02) = 0.029% HG LEU 43 - HB2 LYS+ 66 3.704% * 0.0281% (0.48 1.0 1.00 0.02 0.02) = 0.028% HG3 PRO 52 - HB3 LYS+ 72 3.704% * 0.0252% (0.43 1.0 1.00 0.02 0.02) = 0.025% HG3 PRO 52 - HB2 LYS+ 66 3.704% * 0.0248% (0.42 1.0 1.00 0.02 11.36) = 0.025% HG LEU 9 - HB3 LYS+ 72 3.704% * 0.0186% (0.32 1.0 1.00 0.02 0.02) = 0.019% HG LEU 9 - HB2 LYS+ 66 3.704% * 0.0183% (0.31 1.0 1.00 0.02 0.02) = 0.018% HB2 LYS+ 72 - HD3 PRO 52 3.704% * 0.0133% (0.23 1.0 1.00 0.02 0.02) = 0.013% QG2 VAL 80 - HB3 LYS+ 72 3.704% * 0.0102% (0.17 1.0 1.00 0.02 0.02) = 0.010% QG2 VAL 80 - HB2 LYS+ 66 3.704% * 0.0100% (0.17 1.0 1.00 0.02 0.02) = 0.010% QB ALA 70 - HB3 LYS+ 72 3.704% * 0.0073% (0.13 1.0 1.00 0.02 0.72) = 0.007% QB ALA 70 - HB2 LYS+ 66 3.704% * 0.0072% (0.12 1.0 1.00 0.02 0.02) = 0.007% Peak 1919 (1.11, 1.85, 34.53 ppm): 21 chemical-shift based assignments, quality = 0.548, support = 3.19, residual support = 28.5: T HG LEU 74 - HB2 LYS+ 66 4.762% * 50.3309% (0.89 10.00 3.08 12.29) = 50.331% kept T HG LEU 74 - HD3 PRO 52 4.762% * 13.0605% (0.23 10.00 7.11 147.26) = 13.060% kept T QG2 THR 61 - HD3 PRO 52 4.762% * 12.1296% (0.22 10.00 1.96 9.87) = 12.130% kept T QG2 THR 96 - HD3 PRO 52 4.762% * 5.6525% (0.19 10.00 1.08 1.62) = 5.652% kept T QG2 THR 79 - HD3 PRO 52 4.762% * 5.4993% (0.14 10.00 1.38 2.95) = 5.499% kept T QB ALA 33 - HD3 PRO 52 4.762% * 4.4697% (0.08 10.00 4.22 17.10) = 4.470% kept T HG3 LYS+ 32 - HD3 PRO 52 4.762% * 4.0443% (0.07 10.00 2.18 15.09) = 4.044% kept T QG2 THR 95 - HD3 PRO 52 4.762% * 2.0218% (0.04 10.00 2.52 12.75) = 2.022% kept QG2 THR 61 - HB2 LYS+ 66 4.762% * 1.8001% (0.85 1.00 0.75 0.29) = 1.800% kept T HG LEU 74 - HB3 LYS+ 72 4.762% * 0.8456% (0.19 10.00 0.16 0.02) = 0.846% QG2 THR 96 - HB2 LYS+ 66 4.762% * 0.0404% (0.72 1.00 0.02 0.02) = 0.040% QG2 THR 79 - HB2 LYS+ 66 4.762% * 0.0306% (0.54 1.00 0.02 0.02) = 0.031% QB ALA 33 - HB2 LYS+ 66 4.762% * 0.0172% (0.31 1.00 0.02 0.02) = 0.017% HG3 LYS+ 32 - HB2 LYS+ 66 4.762% * 0.0156% (0.28 1.00 0.02 0.02) = 0.016% QG2 THR 61 - HB3 LYS+ 72 4.762% * 0.0102% (0.18 1.00 0.02 0.02) = 0.010% QG2 THR 96 - HB3 LYS+ 72 4.762% * 0.0087% (0.15 1.00 0.02 0.02) = 0.009% QG2 THR 95 - HB2 LYS+ 66 4.762% * 0.0078% (0.14 1.00 0.02 0.14) = 0.008% QG2 THR 79 - HB3 LYS+ 72 4.762% * 0.0066% (0.12 1.00 0.02 0.02) = 0.007% QB ALA 33 - HB3 LYS+ 72 4.762% * 0.0037% (0.07 1.00 0.02 0.02) = 0.004% HG3 LYS+ 32 - HB3 LYS+ 72 4.762% * 0.0033% (0.06 1.00 0.02 0.02) = 0.003% QG2 THR 95 - HB3 LYS+ 72 4.762% * 0.0017% (0.03 1.00 0.02 0.21) = 0.002% Peak 1920 (1.10, 1.67, 34.54 ppm): 10 chemical-shift based assignments, quality = 0.347, support = 2.09, residual support = 24.0: T HG LEU 74 - HB3 MET 97 10.000% * 32.2241% (0.69 10.00 1.01 0.48) = 32.224% kept T HG LEU 74 - HD3 PRO 52 10.000% * 14.4599% (0.16 10.00 7.11 147.26) = 14.460% kept T QG2 THR 61 - HD3 PRO 52 10.000% * 13.7609% (0.15 10.00 1.96 9.87) = 13.761% kept T QG2 THR 96 - HB3 MET 97 10.000% * 11.0213% (0.31 10.00 0.77 1.23) = 11.021% kept T QG2 THR 79 - HD3 PRO 52 10.000% * 9.3073% (0.15 10.00 1.38 2.95) = 9.307% kept T QG2 THR 95 - HB3 MET 97 10.000% * 9.0381% (0.29 10.00 0.69 0.02) = 9.038% kept T QG2 THR 95 - HD3 PRO 52 10.000% * 5.9904% (0.06 10.00 2.52 12.75) = 5.990% kept T QG2 THR 96 - HD3 PRO 52 10.000% * 3.5193% (0.07 10.00 1.08 1.62) = 3.519% kept T QG2 THR 61 - HB3 MET 97 10.000% * 0.6194% (0.67 10.00 0.02 0.02) = 0.619% QG2 THR 79 - HB3 MET 97 10.000% * 0.0592% (0.64 1.00 0.02 0.02) = 0.059% Peak 1921 (0.90, 1.66, 34.53 ppm): 34 chemical-shift based assignments, quality = 0.264, support = 2.46, residual support = 27.3: HG LEU 74 - HD3 PRO 52 2.941% * 12.0611% (0.09 7.11 147.26) = 12.061% kept HG13 ILE 68 - HD3 PRO 52 2.941% * 10.1160% (0.14 3.60 49.85) = 10.116% kept QD1 LEU 67 - HD3 PRO 52 2.941% * 9.3567% (0.15 3.19 17.22) = 9.357% kept HG LEU 74 - HB3 MET 97 2.941% * 8.9881% (0.46 1.01 0.48) = 8.988% kept QD1 LEU 67 - HB3 MET 97 2.941% * 8.9455% (0.79 0.58 0.02) = 8.946% kept QG2 VAL 105 - HD3 PRO 52 2.941% * 8.8326% (0.16 2.91 15.14) = 8.833% kept QG1 VAL 47 - HD3 PRO 52 2.941% * 6.2266% (0.15 2.07 4.29) = 6.227% kept QG2 VAL 105 - HB3 MET 97 2.941% * 4.4491% (0.82 0.28 0.02) = 4.449% kept HG2 LYS+ 78 - HD3 PRO 52 2.941% * 4.3425% (0.14 1.55 2.50) = 4.343% kept QG2 VAL 87 - HB3 MET 97 2.941% * 4.0207% (0.77 0.27 0.02) = 4.021% kept QG2 VAL 73 - HD3 PRO 52 2.941% * 3.2948% (0.06 2.89 10.98) = 3.295% kept QD1 ILE 100 - HD3 PRO 52 2.941% * 2.8554% (0.09 1.72 10.33) = 2.855% kept QG2 VAL 47 - HD3 PRO 52 2.941% * 2.6523% (0.08 1.79 4.29) = 2.652% kept QG1 VAL 80 - HD3 PRO 52 2.941% * 2.4666% (0.13 0.97 2.16) = 2.467% kept QG2 VAL 87 - HD3 PRO 52 2.941% * 2.4179% (0.15 0.84 1.00) = 2.418% kept HD3 LYS+ 120 - HD3 PRO 52 2.941% * 2.3134% (0.06 2.03 9.87) = 2.313% kept QG2 VAL 99 - HD3 PRO 52 2.941% * 1.9212% (0.05 1.85 3.23) = 1.921% kept QG2 VAL 125 - HD3 PRO 52 2.941% * 0.9280% (0.08 0.63 0.15) = 0.928% QG2 VAL 73 - HB3 MET 97 2.941% * 0.7392% (0.31 0.12 0.02) = 0.739% QG1 VAL 40 - HD3 PRO 52 2.941% * 0.7019% (0.07 0.51 0.02) = 0.702% QG1 VAL 47 - HB3 MET 97 2.941% * 0.3158% (0.81 0.02 0.02) = 0.316% HG13 ILE 68 - HB3 MET 97 2.941% * 0.2941% (0.76 0.02 0.02) = 0.294% HG2 LYS+ 78 - HB3 MET 97 2.941% * 0.2941% (0.76 0.02 0.02) = 0.294% QG1 VAL 80 - HB3 MET 97 2.941% * 0.2661% (0.68 0.02 0.02) = 0.266% QG1 VAL 122 - HB3 MET 97 2.941% * 0.2189% (0.56 0.02 0.02) = 0.219% QD1 ILE 100 - HB3 MET 97 2.941% * 0.1738% (0.45 0.02 0.02) = 0.174% QG2 VAL 125 - HB3 MET 97 2.941% * 0.1551% (0.40 0.02 0.02) = 0.155% QG2 VAL 47 - HB3 MET 97 2.941% * 0.1551% (0.40 0.02 0.02) = 0.155% QG1 VAL 40 - HB3 MET 97 2.941% * 0.1428% (0.37 0.02 0.02) = 0.143% HD3 LYS+ 120 - HB3 MET 97 2.941% * 0.1196% (0.31 0.02 0.02) = 0.120% QG2 VAL 99 - HB3 MET 97 2.941% * 0.1087% (0.28 0.02 0.02) = 0.109% QG2 VAL 122 - HB3 MET 97 2.941% * 0.0709% (0.18 0.02 0.02) = 0.071% QG1 VAL 122 - HD3 PRO 52 2.941% * 0.0418% (0.11 0.02 0.02) = 0.042% QG2 VAL 122 - HD3 PRO 52 2.941% * 0.0135% (0.03 0.02 0.02) = 0.014% Peak 1922 (8.59, 1.88, 34.05 ppm): 8 chemical-shift based assignments, quality = 0.195, support = 3.65, residual support = 22.2: HN LYS+ 20 - HD3 PRO 52 12.500% * 38.5360% (0.19 5.56 48.41) = 38.536% kept HN VAL 73 - HB3 LYS+ 72 12.500% * 25.1976% (0.22 3.24 5.60) = 25.198% kept HN VAL 73 - HD3 PRO 52 12.500% * 17.1074% (0.17 2.84 10.98) = 17.107% kept HN VAL 80 - HD3 PRO 52 12.500% * 8.5598% (0.20 1.19 2.16) = 8.560% kept HN THR 39 - HD3 PRO 52 12.500% * 8.5555% (0.20 1.19 0.82) = 8.556% kept HN LYS+ 20 - HB3 LYS+ 72 12.500% * 1.6724% (0.25 0.19 0.02) = 1.672% kept HN VAL 80 - HB3 LYS+ 72 12.500% * 0.1857% (0.26 0.02 0.02) = 0.186% HN THR 39 - HB3 LYS+ 72 12.500% * 0.1857% (0.26 0.02 0.02) = 0.186% Peak 1923 (8.32, 2.18, 33.96 ppm): 56 chemical-shift based assignments, quality = 0.48, support = 1.03, residual support = 2.85: HN GLU- 50 - HD3 PRO 52 1.786% * 15.3963% (0.25 2.74 9.67) = 15.396% kept HN VAL 99 - HG3 GLN 16 1.786% * 11.8237% (0.70 0.74 0.61) = 11.824% kept HN VAL 99 - HG2 GLN 16 1.786% * 10.5597% (0.77 0.60 0.61) = 10.560% kept HN VAL 99 - HD3 PRO 52 1.786% * 10.0234% (0.30 1.44 3.23) = 10.023% kept HN ASN 76 - HD3 PRO 52 1.786% * 8.2096% (0.38 0.95 0.79) = 8.210% kept HN GLY 114 - HG2 GLN 102 1.786% * 7.0028% (0.97 0.31 0.02) = 7.003% kept HN VAL 99 - HG2 GLN 102 1.786% * 6.5749% (0.78 0.37 0.02) = 6.575% kept HN GLY 114 - HD3 PRO 52 1.786% * 4.8070% (0.38 0.56 1.37) = 4.807% kept HN ALA 91 - HD3 PRO 52 1.786% * 4.6210% (0.11 1.91 4.93) = 4.621% kept HN GLU- 50 - HG3 GLN 16 1.786% * 4.4249% (0.57 0.34 1.55) = 4.425% kept HN GLU- 50 - HG2 GLN 16 1.786% * 4.0305% (0.62 0.28 1.55) = 4.030% kept HN ASN 76 - HG3 GLN 16 1.786% * 2.1916% (0.87 0.11 0.02) = 2.192% kept HN LEU 9 - HD3 PRO 52 1.786% * 2.1475% (0.07 1.41 18.97) = 2.147% kept HN VAL 99 - HG3 GLN 102 1.786% * 1.5588% (0.13 0.52 0.02) = 1.559% kept HN GLY 114 - HG3 GLN 102 1.786% * 1.1648% (0.16 0.31 0.02) = 1.165% kept HN GLU- 109 - HD3 PRO 52 1.786% * 0.5993% (0.07 0.39 0.16) = 0.599% HN ASN 76 - HG2 GLN 102 1.786% * 0.4484% (0.98 0.02 0.02) = 0.448% HN ASN 76 - HG2 GLN 16 1.786% * 0.4402% (0.96 0.02 0.02) = 0.440% HN GLY 114 - HG2 GLN 16 1.786% * 0.4373% (0.95 0.02 0.02) = 0.437% HN GLY 114 - HG3 GLN 16 1.786% * 0.3972% (0.87 0.02 0.02) = 0.397% HN ASN 76 - HG2 MET 126 1.786% * 0.3048% (0.66 0.02 0.02) = 0.305% HN GLY 114 - HG2 MET 126 1.786% * 0.3028% (0.66 0.02 0.02) = 0.303% HN GLU- 50 - HG2 GLN 102 1.786% * 0.2907% (0.63 0.02 0.02) = 0.291% HN VAL 99 - HG2 MET 126 1.786% * 0.2446% (0.53 0.02 0.02) = 0.245% HN GLU- 50 - HG2 MET 126 1.786% * 0.1976% (0.43 0.02 0.02) = 0.198% HN ALA 91 - HG2 GLN 102 1.786% * 0.1249% (0.27 0.02 0.02) = 0.125% HN ALA 91 - HG2 GLN 16 1.786% * 0.1227% (0.27 0.02 0.02) = 0.123% HN ALA 91 - HG3 GLN 16 1.786% * 0.1114% (0.24 0.02 0.02) = 0.111% HN ASN 76 - HG3 MET 126 1.786% * 0.0946% (0.21 0.02 0.02) = 0.095% HN GLY 114 - HG3 MET 126 1.786% * 0.0940% (0.20 0.02 0.02) = 0.094% HN ALA 91 - HG2 MET 126 1.786% * 0.0849% (0.19 0.02 0.02) = 0.085% HN LEU 9 - HG2 GLN 102 1.786% * 0.0787% (0.17 0.02 0.02) = 0.079% HN GLU- 109 - HG2 GLN 102 1.786% * 0.0787% (0.17 0.02 0.02) = 0.079% HN LEU 9 - HG2 GLN 16 1.786% * 0.0773% (0.17 0.02 0.02) = 0.077% HN GLU- 109 - HG2 GLN 16 1.786% * 0.0773% (0.17 0.02 0.02) = 0.077% HN VAL 99 - HG3 MET 126 1.786% * 0.0759% (0.17 0.02 0.02) = 0.076% HN ASN 76 - HG3 GLN 102 1.786% * 0.0746% (0.16 0.02 0.02) = 0.075% HN LEU 9 - HG3 GLN 16 1.786% * 0.0702% (0.15 0.02 0.02) = 0.070% HN GLU- 109 - HG3 GLN 16 1.786% * 0.0702% (0.15 0.02 0.02) = 0.070% HN GLU- 50 - HG3 MET 126 1.786% * 0.0613% (0.13 0.02 0.02) = 0.061% HN ASN 76 - HB3 LYS+ 78 1.786% * 0.0593% (0.13 0.02 0.02) = 0.059% HN GLY 114 - HB3 LYS+ 78 1.786% * 0.0590% (0.13 0.02 0.02) = 0.059% HN LEU 9 - HG2 MET 126 1.786% * 0.0535% (0.12 0.02 0.02) = 0.054% HN GLU- 109 - HG2 MET 126 1.786% * 0.0535% (0.12 0.02 0.02) = 0.054% HN GLU- 50 - HG3 GLN 102 1.786% * 0.0484% (0.11 0.02 0.02) = 0.048% HN VAL 99 - HB3 LYS+ 78 1.786% * 0.0476% (0.10 0.02 0.02) = 0.048% HN GLU- 50 - HB3 LYS+ 78 1.786% * 0.0385% (0.08 0.02 0.02) = 0.038% HN ALA 91 - HG3 MET 126 1.786% * 0.0264% (0.06 0.02 0.02) = 0.026% HN ALA 91 - HG3 GLN 102 1.786% * 0.0208% (0.05 0.02 0.02) = 0.021% HN LEU 9 - HG3 MET 126 1.786% * 0.0166% (0.04 0.02 0.02) = 0.017% HN GLU- 109 - HG3 MET 126 1.786% * 0.0166% (0.04 0.02 0.02) = 0.017% HN ALA 91 - HB3 LYS+ 78 1.786% * 0.0165% (0.04 0.02 0.02) = 0.017% HN LEU 9 - HG3 GLN 102 1.786% * 0.0131% (0.03 0.02 0.02) = 0.013% HN GLU- 109 - HG3 GLN 102 1.786% * 0.0131% (0.03 0.02 0.02) = 0.013% HN LEU 9 - HB3 LYS+ 78 1.786% * 0.0104% (0.02 0.02 0.02) = 0.010% HN GLU- 109 - HB3 LYS+ 78 1.786% * 0.0104% (0.02 0.02 0.02) = 0.010% Peak 1924 (8.22, 1.85, 33.99 ppm): 24 chemical-shift based assignments, quality = 0.267, support = 2.11, residual support = 8.09: HN VAL 105 - HD3 PRO 52 4.167% * 16.5516% (0.20 3.85 15.14) = 16.552% kept HN VAL 94 - HB3 LYS+ 72 4.167% * 12.2364% (0.64 0.91 1.73) = 12.236% kept HN GLU- 45 - HB3 LYS+ 72 4.167% * 9.8600% (0.51 0.93 0.60) = 9.860% kept HN SER 49 - HD3 PRO 52 4.167% * 9.3405% (0.17 2.56 5.77) = 9.340% kept HN GLY 58 - HD3 PRO 52 4.167% * 8.9940% (0.14 3.06 6.47) = 8.994% kept HN VAL 94 - HD3 PRO 52 4.167% * 8.9178% (0.21 2.03 20.40) = 8.918% kept HN GLU- 45 - HD3 PRO 52 4.167% * 7.6110% (0.17 2.19 8.08) = 7.611% kept HN LEU 67 - HD3 PRO 52 4.167% * 6.6192% (0.11 2.77 17.22) = 6.619% kept HN LYS+ 81 - HD3 PRO 52 4.167% * 4.0310% (0.11 1.68 1.80) = 4.031% kept HN ALA 33 - HD3 PRO 52 4.167% * 2.8574% (0.04 3.59 17.10) = 2.857% kept HN LYS+ 81 - HB3 LYS+ 72 4.167% * 2.8183% (0.35 0.38 0.02) = 2.818% kept HN ALA 11 - HD3 PRO 52 4.167% * 2.7912% (0.18 0.73 1.59) = 2.791% kept HN VAL 105 - HB3 LYS+ 72 4.167% * 2.2290% (0.63 0.17 0.02) = 2.229% kept HN MET 118 - HD3 PRO 52 4.167% * 1.6410% (0.12 0.64 0.02) = 1.641% kept HN GLU- 12 - HD3 PRO 52 4.167% * 1.4997% (0.09 0.80 0.47) = 1.500% kept HN LYS+ 117 - HD3 PRO 52 4.167% * 0.8043% (0.07 0.52 0.02) = 0.804% HN ALA 11 - HB3 LYS+ 72 4.167% * 0.2325% (0.55 0.02 0.02) = 0.233% HN SER 49 - HB3 LYS+ 72 4.167% * 0.2229% (0.53 0.02 0.02) = 0.223% HN GLY 58 - HB3 LYS+ 72 4.167% * 0.1801% (0.43 0.02 0.02) = 0.180% HN MET 118 - HB3 LYS+ 72 4.167% * 0.1576% (0.38 0.02 0.02) = 0.158% HN LEU 67 - HB3 LYS+ 72 4.167% * 0.1465% (0.35 0.02 0.02) = 0.146% HN GLU- 12 - HB3 LYS+ 72 4.167% * 0.1145% (0.27 0.02 0.02) = 0.114% HN LYS+ 117 - HB3 LYS+ 72 4.167% * 0.0950% (0.23 0.02 0.02) = 0.095% HN ALA 33 - HB3 LYS+ 72 4.167% * 0.0488% (0.12 0.02 0.02) = 0.049% Peak 1925 (7.97, 1.87, 34.08 ppm): 6 chemical-shift based assignments, quality = 0.388, support = 3.18, residual support = 43.4: O HN LYS+ 72 - HB3 LYS+ 72 16.667% * 86.3269% (0.41 10.0 3.22 23.05) = 86.327% kept HE22 GLN 16 - HD3 PRO 52 16.667% * 9.0808% (0.22 1.0 3.97 258.54) = 9.081% kept HN LEU 43 - HD3 PRO 52 16.667% * 2.4353% (0.14 1.0 1.70 1.02) = 2.435% kept HE22 GLN 16 - HB3 LYS+ 72 16.667% * 1.2714% (0.62 1.0 0.20 0.02) = 1.271% kept HN LYS+ 72 - HD3 PRO 52 16.667% * 0.8047% (0.15 1.0 0.53 0.02) = 0.805% HN LEU 43 - HB3 LYS+ 72 16.667% * 0.0809% (0.39 1.0 0.02 0.02) = 0.081% Peak 1926 (4.96, 2.20, 34.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1927 (4.79, 2.18, 34.01 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1928 (4.58, 1.87, 34.09 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1929 (1.86, 1.85, 33.93 ppm): 2 diagonal assignments: HB3 LYS+ 72 - HB3 LYS+ 72 (0.46) kept HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1931 (1.69, 2.28, 34.08 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1932 (1.68, 2.22, 34.06 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1933 (0.97, 2.18, 33.97 ppm): 42 chemical-shift based assignments, quality = 0.312, support = 4.11, residual support = 71.7: T HG LEU 74 - HD3 PRO 52 2.381% * 39.8920% (0.29 10.00 7.11 147.26) = 39.892% kept HG LEU 74 - HG2 GLN 16 2.381% * 11.2389% (0.75 1.00 2.20 12.10) = 11.239% kept T QG2 ILE 29 - HD3 PRO 52 2.381% * 10.2942% (0.08 10.00 2.67 34.15) = 10.294% kept T HG12 ILE 68 - HD3 PRO 52 2.381% * 10.2942% (0.08 10.00 2.61 49.85) = 10.294% kept HG LEU 74 - HG3 GLN 16 2.381% * 9.3993% (0.63 1.00 2.20 12.10) = 9.399% kept T HG3 LYS+ 63 - HD3 PRO 52 2.381% * 5.6575% (0.11 10.00 0.78 0.02) = 5.658% kept T QG2 VAL 62 - HD3 PRO 52 2.381% * 5.3503% (0.06 10.00 1.33 9.00) = 5.350% kept HG LEU 74 - HG2 GLN 102 2.381% * 3.1504% (0.72 1.00 0.64 0.02) = 3.150% kept HG2 LYS+ 20 - HD3 PRO 52 2.381% * 2.7155% (0.08 1.00 5.28 48.41) = 2.716% kept T HG LEU 74 - HG3 MET 126 2.381% * 1.1392% (0.20 10.00 0.08 0.02) = 1.139% kept HG LEU 74 - HG2 MET 126 2.381% * 0.3207% (0.56 1.00 0.08 0.02) = 0.321% HG3 LYS+ 63 - HG2 GLN 16 2.381% * 0.0371% (0.27 1.00 0.02 0.02) = 0.037% HG3 LYS+ 63 - HG2 GLN 102 2.381% * 0.0355% (0.26 1.00 0.02 0.02) = 0.035% HG3 LYS+ 63 - HG3 GLN 16 2.381% * 0.0310% (0.23 1.00 0.02 0.02) = 0.031% HG3 LYS+ 63 - HG2 MET 126 2.381% * 0.0277% (0.20 1.00 0.02 0.02) = 0.028% QG2 ILE 29 - HG2 GLN 16 2.381% * 0.0264% (0.19 1.00 0.02 2.62) = 0.026% HG2 LYS+ 20 - HG2 GLN 16 2.381% * 0.0264% (0.19 1.00 0.02 0.02) = 0.026% HG12 ILE 68 - HG2 GLN 16 2.381% * 0.0264% (0.19 1.00 0.02 6.94) = 0.026% QG2 ILE 29 - HG2 GLN 102 2.381% * 0.0253% (0.19 1.00 0.02 0.02) = 0.025% HG12 ILE 68 - HG2 GLN 102 2.381% * 0.0253% (0.19 1.00 0.02 0.02) = 0.025% HG2 LYS+ 20 - HG2 GLN 102 2.381% * 0.0253% (0.19 1.00 0.02 0.02) = 0.025% HG12 ILE 68 - HG3 GLN 16 2.381% * 0.0221% (0.16 1.00 0.02 6.94) = 0.022% QG2 ILE 29 - HG3 GLN 16 2.381% * 0.0221% (0.16 1.00 0.02 2.62) = 0.022% HG2 LYS+ 20 - HG3 GLN 16 2.381% * 0.0221% (0.16 1.00 0.02 0.02) = 0.022% QG2 VAL 62 - HG2 GLN 16 2.381% * 0.0206% (0.15 1.00 0.02 6.77) = 0.021% HG12 ILE 68 - HG2 MET 126 2.381% * 0.0197% (0.14 1.00 0.02 0.02) = 0.020% HG2 LYS+ 20 - HG2 MET 126 2.381% * 0.0197% (0.14 1.00 0.02 0.02) = 0.020% QG2 ILE 29 - HG2 MET 126 2.381% * 0.0197% (0.14 1.00 0.02 0.02) = 0.020% QG2 VAL 62 - HG2 GLN 102 2.381% * 0.0197% (0.14 1.00 0.02 0.02) = 0.020% QG2 VAL 62 - HG3 GLN 16 2.381% * 0.0172% (0.13 1.00 0.02 6.77) = 0.017% QG2 VAL 62 - HG2 MET 126 2.381% * 0.0154% (0.11 1.00 0.02 0.02) = 0.015% HG LEU 74 - HB3 LYS+ 78 2.381% * 0.0114% (0.08 1.00 0.02 0.02) = 0.011% HG3 LYS+ 63 - HG3 MET 126 2.381% * 0.0098% (0.07 1.00 0.02 0.02) = 0.010% HG2 LYS+ 20 - HG3 MET 126 2.381% * 0.0070% (0.05 1.00 0.02 0.02) = 0.007% HG12 ILE 68 - HG3 MET 126 2.381% * 0.0070% (0.05 1.00 0.02 0.02) = 0.007% QG2 ILE 29 - HG3 MET 126 2.381% * 0.0070% (0.05 1.00 0.02 0.02) = 0.007% QG2 VAL 62 - HG3 MET 126 2.381% * 0.0055% (0.04 1.00 0.02 0.02) = 0.005% HG3 LYS+ 63 - HB3 LYS+ 78 2.381% * 0.0041% (0.03 1.00 0.02 0.02) = 0.004% QG2 ILE 29 - HB3 LYS+ 78 2.381% * 0.0029% (0.02 1.00 0.02 0.02) = 0.003% HG2 LYS+ 20 - HB3 LYS+ 78 2.381% * 0.0029% (0.02 1.00 0.02 0.02) = 0.003% HG12 ILE 68 - HB3 LYS+ 78 2.381% * 0.0029% (0.02 1.00 0.02 0.02) = 0.003% QG2 VAL 62 - HB3 LYS+ 78 2.381% * 0.0023% (0.02 1.00 0.02 0.02) = 0.002% Peak 1934 (0.82, 1.85, 33.98 ppm): 30 chemical-shift based assignments, quality = 0.288, support = 2.9, residual support = 24.2: T QG1 VAL 94 - HB3 LYS+ 72 3.333% * 25.0441% (0.65 10.00 1.42 1.73) = 25.044% kept T QG1 VAL 94 - HD3 PRO 52 3.333% * 11.7095% (0.22 10.00 3.86 20.40) = 11.709% kept T QD2 LEU 17 - HD3 PRO 52 3.333% * 10.8092% (0.20 10.00 6.01 73.75) = 10.809% kept T QG1 VAL 13 - HD3 PRO 52 3.333% * 10.5014% (0.19 10.00 2.87 12.41) = 10.501% kept T QD1 ILE 29 - HD3 PRO 52 3.333% * 9.3762% (0.17 10.00 4.36 34.15) = 9.376% kept T QD1 ILE 100 - HD3 PRO 52 3.333% * 8.4980% (0.18 10.00 1.72 10.33) = 8.498% kept T QD2 LEU 67 - HD3 PRO 52 3.333% * 6.6294% (0.12 10.00 2.55 17.22) = 6.629% kept T QG2 VAL 13 - HD3 PRO 52 3.333% * 4.3369% (0.09 10.00 1.80 12.41) = 4.337% kept T HG LEU 74 - HD3 PRO 52 3.333% * 4.1634% (0.08 10.00 7.11 147.26) = 4.163% kept T QD2 LEU 90 - HD3 PRO 52 3.333% * 2.8040% (0.18 10.00 0.57 8.95) = 2.804% kept T HG3 LYS+ 111 - HD3 PRO 52 3.333% * 2.5081% (0.16 10.00 0.59 0.15) = 2.508% kept T HG2 LYS+ 117 - HD3 PRO 52 3.333% * 1.1841% (0.07 10.00 0.59 0.02) = 1.184% kept T HG3 LYS+ 117 - HD3 PRO 52 3.333% * 1.1078% (0.05 10.00 0.85 0.02) = 1.108% kept T HG LEU 74 - HB3 LYS+ 72 3.333% * 0.9853% (0.23 10.00 0.16 0.02) = 0.985% HG2 LYS+ 113 - HB3 LYS+ 72 3.333% * 0.0351% (0.65 1.00 0.02 0.02) = 0.035% HG3 LYS+ 113 - HB3 LYS+ 72 3.333% * 0.0347% (0.64 1.00 0.02 0.02) = 0.035% QD2 LEU 17 - HB3 LYS+ 72 3.333% * 0.0326% (0.60 1.00 0.02 0.02) = 0.033% QG1 VAL 13 - HB3 LYS+ 72 3.333% * 0.0317% (0.59 1.00 0.02 0.02) = 0.032% QD1 ILE 100 - HB3 LYS+ 72 3.333% * 0.0298% (0.55 1.00 0.02 0.02) = 0.030% QD2 LEU 90 - HB3 LYS+ 72 3.333% * 0.0295% (0.55 1.00 0.02 0.02) = 0.030% QD1 ILE 29 - HB3 LYS+ 72 3.333% * 0.0283% (0.52 1.00 0.02 0.02) = 0.028% HG3 LYS+ 111 - HB3 LYS+ 72 3.333% * 0.0257% (0.47 1.00 0.02 0.02) = 0.026% QD2 LEU 67 - HB3 LYS+ 72 3.333% * 0.0200% (0.37 1.00 0.02 0.02) = 0.020% QG2 VAL 13 - HB3 LYS+ 72 3.333% * 0.0145% (0.27 1.00 0.02 0.02) = 0.015% QB ALA 93 - HB3 LYS+ 72 3.333% * 0.0133% (0.25 1.00 0.02 0.02) = 0.013% HG2 LYS+ 117 - HB3 LYS+ 72 3.333% * 0.0121% (0.22 1.00 0.02 0.02) = 0.012% HG2 LYS+ 113 - HD3 PRO 52 3.333% * 0.0116% (0.21 1.00 0.02 2.45) = 0.012% HG3 LYS+ 113 - HD3 PRO 52 3.333% * 0.0115% (0.21 1.00 0.02 2.45) = 0.011% HG3 LYS+ 117 - HB3 LYS+ 72 3.333% * 0.0079% (0.15 1.00 0.02 0.02) = 0.008% QB ALA 93 - HD3 PRO 52 3.333% * 0.0044% (0.08 1.00 0.02 1.10) = 0.004% Peak 1935 (0.69, 1.85, 33.99 ppm): 18 chemical-shift based assignments, quality = 0.337, support = 2.75, residual support = 21.0: QG2 VAL 94 - HB3 LYS+ 72 5.556% * 15.5287% (0.64 1.74 1.73) = 15.529% kept QD1 ILE 19 - HD3 PRO 52 5.556% * 13.6860% (0.21 4.64 55.16) = 13.686% kept HG12 ILE 19 - HD3 PRO 52 5.556% * 13.1829% (0.20 4.75 55.16) = 13.183% kept QD1 ILE 19 - HB3 LYS+ 72 5.556% * 10.9631% (0.67 1.19 0.60) = 10.963% kept QG2 VAL 94 - HD3 PRO 52 5.556% * 10.4559% (0.21 3.68 20.40) = 10.456% kept HG LEU 67 - HD3 PRO 52 5.556% * 6.3720% (0.18 2.54 17.22) = 6.372% kept HG12 ILE 19 - HB3 LYS+ 72 5.556% * 5.9803% (0.63 0.69 0.60) = 5.980% kept HB2 LEU 9 - HD3 PRO 52 5.556% * 5.3075% (0.17 2.20 18.97) = 5.307% kept HG2 PRO 59 - HD3 PRO 52 5.556% * 4.9414% (0.17 2.05 3.31) = 4.941% kept QG2 ILE 48 - HD3 PRO 52 5.556% * 4.0233% (0.08 3.57 18.33) = 4.023% kept QG1 VAL 62 - HB3 LYS+ 72 5.556% * 3.6197% (0.30 0.86 0.54) = 3.620% kept QG2 ILE 101 - HD3 PRO 52 5.556% * 3.2069% (0.11 2.19 15.01) = 3.207% kept QG1 VAL 62 - HD3 PRO 52 5.556% * 2.1114% (0.10 1.57 9.00) = 2.111% kept HG LEU 67 - HB3 LYS+ 72 5.556% * 0.1573% (0.57 0.02 0.02) = 0.157% HG2 PRO 59 - HB3 LYS+ 72 5.556% * 0.1507% (0.54 0.02 0.02) = 0.151% HB2 LEU 9 - HB3 LYS+ 72 5.556% * 0.1507% (0.54 0.02 0.02) = 0.151% QG2 ILE 101 - HB3 LYS+ 72 5.556% * 0.0916% (0.33 0.02 0.02) = 0.092% QG2 ILE 48 - HB3 LYS+ 72 5.556% * 0.0707% (0.26 0.02 0.02) = 0.071% Peak 1936 (0.58, 2.18, 34.00 ppm): 14 chemical-shift based assignments, quality = 0.727, support = 2.28, residual support = 27.0: T QD1 LEU 23 - HG2 GLN 16 7.143% * 40.3586% (0.97 10.00 1.44 13.83) = 40.359% kept T QD1 LEU 23 - HG3 GLN 16 7.143% * 33.4082% (0.75 10.00 1.55 13.83) = 33.408% kept T QD1 LEU 23 - HD3 PRO 52 7.143% * 22.0503% (0.38 10.00 5.11 73.82) = 22.050% kept T QD1 ILE 101 - HD3 PRO 52 7.143% * 3.2011% (0.07 10.00 1.64 15.01) = 3.201% kept T QD1 LEU 23 - HG2 GLN 102 7.143% * 0.4879% (0.85 10.00 0.02 0.02) = 0.488% T QD1 LEU 23 - HG2 MET 126 7.143% * 0.4329% (0.75 10.00 0.02 0.02) = 0.433% QD1 LEU 23 - HG3 MET 126 7.143% * 0.0176% (0.30 1.00 0.02 0.02) = 0.018% QD1 ILE 101 - HG2 GLN 16 7.143% * 0.0099% (0.17 1.00 0.02 0.46) = 0.010% QD1 ILE 101 - HG2 GLN 102 7.143% * 0.0086% (0.15 1.00 0.02 15.66) = 0.009% QD1 ILE 101 - HG2 MET 126 7.143% * 0.0076% (0.13 1.00 0.02 0.02) = 0.008% QD1 ILE 101 - HG3 GLN 16 7.143% * 0.0076% (0.13 1.00 0.02 0.46) = 0.008% QD1 LEU 23 - HB3 LYS+ 78 7.143% * 0.0055% (0.10 1.00 0.02 0.02) = 0.006% QD1 ILE 101 - HG3 MET 126 7.143% * 0.0031% (0.05 1.00 0.02 0.02) = 0.003% QD1 ILE 101 - HB3 LYS+ 78 7.143% * 0.0010% (0.02 1.00 0.02 0.02) = 0.001% Peak 1937 (8.93, 2.23, 33.85 ppm): 20 chemical-shift based assignments, quality = 0.285, support = 2.21, residual support = 7.01: HN PHE 21 - HD3 PRO 52 5.000% * 36.6876% (0.36 2.64 13.35) = 36.688% kept HN ARG+ 22 - HD3 PRO 52 5.000% * 25.3293% (0.29 2.25 3.94) = 25.329% kept HN THR 96 - HD3 PRO 52 5.000% * 22.0558% (0.32 1.77 1.62) = 22.056% kept HN GLN 102 - HD3 PRO 52 5.000% * 8.8803% (0.09 2.57 8.09) = 8.880% kept HN MET 97 - HD3 PRO 52 5.000% * 3.7253% (0.07 1.37 1.00) = 3.725% kept HN THR 96 - HB2 LYS+ 113 5.000% * 0.7255% (0.07 0.26 0.02) = 0.726% HN PHE 21 - HG3 MET 126 5.000% * 0.5625% (0.72 0.02 0.02) = 0.562% HN THR 96 - HG3 MET 126 5.000% * 0.5022% (0.64 0.02 0.02) = 0.502% HN ARG+ 22 - HG3 MET 126 5.000% * 0.4554% (0.58 0.02 0.02) = 0.455% HN PHE 21 - HG2 MET 126 5.000% * 0.2186% (0.28 0.02 0.02) = 0.219% HN THR 96 - HG2 MET 126 5.000% * 0.1952% (0.25 0.02 0.02) = 0.195% HN ARG+ 22 - HG2 MET 126 5.000% * 0.1770% (0.23 0.02 0.02) = 0.177% HN GLN 102 - HG3 MET 126 5.000% * 0.1396% (0.18 0.02 0.02) = 0.140% HN MET 97 - HG3 MET 126 5.000% * 0.1098% (0.14 0.02 0.02) = 0.110% HN PHE 21 - HB2 LYS+ 113 5.000% * 0.0616% (0.08 0.02 0.02) = 0.062% HN GLN 102 - HG2 MET 126 5.000% * 0.0543% (0.07 0.02 0.02) = 0.054% HN ARG+ 22 - HB2 LYS+ 113 5.000% * 0.0499% (0.06 0.02 0.02) = 0.050% HN MET 97 - HG2 MET 126 5.000% * 0.0427% (0.05 0.02 0.02) = 0.043% HN GLN 102 - HB2 LYS+ 113 5.000% * 0.0153% (0.02 0.02 0.02) = 0.015% HN MET 97 - HB2 LYS+ 113 5.000% * 0.0120% (0.02 0.02 0.02) = 0.012% Peak 1938 (7.59, 2.01, 33.93 ppm): 6 chemical-shift based assignments, quality = 0.228, support = 4.45, residual support = 124.9: HE21 GLN 16 - HD3 PRO 52 16.667% * 47.6829% (0.22 7.09 258.54) = 47.683% kept HD21 ASN 15 - HD3 PRO 52 16.667% * 20.9488% (0.28 2.46 5.01) = 20.949% kept HN LYS+ 78 - HD3 PRO 52 16.667% * 16.1590% (0.29 1.86 2.50) = 16.159% kept HD22 ASN 119 - HD3 PRO 52 16.667% * 6.1232% (0.13 1.57 1.80) = 6.123% kept HN ASP- 25 - HD3 PRO 52 16.667% * 6.0411% (0.09 2.25 0.69) = 6.041% kept HN VAL 65 - HD3 PRO 52 16.667% * 3.0450% (0.13 0.78 0.02) = 3.045% kept Peak 1939 (4.71, 2.24, 33.89 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 1940 (4.69, 2.11, 33.83 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1944 (2.33, 2.33, 33.89 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.27) kept Peak 1945 (2.20, 2.16, 33.79 ppm): 6 diagonal assignments: HG2 MET 126 - HG2 MET 126 (0.25) kept HG2 GLN 102 - HG2 GLN 102 (0.18) kept HD3 PRO 52 - HD3 PRO 52 (0.18) kept HG2 GLN 16 - HG2 GLN 16 (0.17) kept HG3 GLN 16 - HG3 GLN 16 (0.07) kept HB2 LYS+ 113 - HB2 LYS+ 113 (0.06) kept Peak 1946 (2.21, 2.23, 33.83 ppm): 4 diagonal assignments: HG3 MET 126 - HG3 MET 126 (0.72) kept HD3 PRO 52 - HD3 PRO 52 (0.20) kept HG2 MET 126 - HG2 MET 126 (0.19) kept HB2 LYS+ 113 - HB2 LYS+ 113 (0.08) kept Peak 1949 (1.91, 2.23, 33.79 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.12) 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): 12 chemical-shift based assignments, quality = 0.212, support = 2.63, residual support = 30.4: QD1 ILE 68 - HD3 PRO 52 8.333% * 16.7421% (0.28 2.65 49.85) = 16.742% kept QG2 ILE 48 - HD3 PRO 52 8.333% * 12.8729% (0.16 3.57 18.33) = 12.873% kept QD1 LEU 9 - HD3 PRO 52 8.333% * 12.6562% (0.26 2.21 18.97) = 12.656% kept QD2 LEU 9 - HD3 PRO 52 8.333% * 10.9697% (0.28 1.74 18.97) = 10.970% kept HG2 LYS+ 120 - HD3 PRO 52 8.333% * 9.9779% (0.28 1.58 9.87) = 9.978% kept HG3 LYS+ 66 - HD3 PRO 52 8.333% * 9.8627% (0.22 2.02 11.36) = 9.863% kept HG LEU 74 - HD3 PRO 52 8.333% * 7.5293% (0.05 7.11 147.26) = 7.529% kept QG2 ILE 101 - HD3 PRO 52 8.333% * 6.2650% (0.13 2.19 15.01) = 6.265% kept QG2 VAL 40 - HD3 PRO 52 8.333% * 4.9181% (0.28 0.80 0.02) = 4.918% kept HG LEU 67 - HD3 PRO 52 8.333% * 2.8337% (0.05 2.54 17.22) = 2.834% kept HB2 LEU 9 - HD3 PRO 52 8.333% * 2.7822% (0.06 2.20 18.97) = 2.782% kept HG2 PRO 59 - HD3 PRO 52 8.333% * 2.5903% (0.06 2.05 3.31) = 2.590% kept Peak 1954 (3.70, 1.67, 33.37 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 1958 (8.35, 1.80, 33.11 ppm): 49 chemical-shift based assignments, quality = 0.196, support = 2.74, residual support = 15.0: O HN LYS+ 108 - HB3 LYS+ 108 2.041% * 75.8724% (0.21 10.0 2.99 16.92) = 75.872% kept HN GLU- 109 - HB3 LYS+ 108 2.041% * 7.1665% (0.26 1.0 1.58 3.08) = 7.166% kept HN ALA 103 - HD3 PRO 52 2.041% * 5.5769% (0.09 1.0 3.42 22.09) = 5.577% kept HN GLU- 50 - HD3 PRO 52 2.041% * 5.0981% (0.11 1.0 2.74 9.67) = 5.098% kept HN LYS+ 108 - HD3 PRO 52 2.041% * 2.3194% (0.14 1.0 0.96 8.68) = 2.319% kept HN GLU- 109 - HD3 PRO 52 2.041% * 1.1331% (0.16 1.0 0.39 0.16) = 1.133% kept HN ASN 76 - HD3 PRO 52 2.041% * 0.4204% (0.03 1.0 0.95 0.79) = 0.420% HN GLY 114 - HD3 PRO 52 2.041% * 0.3575% (0.04 1.0 0.56 1.37) = 0.358% HN GLU- 109 - HB3 LYS+ 44 2.041% * 0.2892% (0.82 1.0 0.02 0.02) = 0.289% HN LYS+ 108 - HB3 LYS+ 44 2.041% * 0.2416% (0.68 1.0 0.02 0.02) = 0.242% HN GLU- 50 - HB3 LYS+ 44 2.041% * 0.1871% (0.53 1.0 0.02 0.02) = 0.187% HN ALA 103 - HB3 LYS+ 44 2.041% * 0.1638% (0.46 1.0 0.02 0.02) = 0.164% HN GLY 71 - HB3 LYS+ 44 2.041% * 0.1522% (0.43 1.0 0.02 0.02) = 0.152% HN GLU- 109 - HB3 LYS+ 113 2.041% * 0.0651% (0.18 1.0 0.02 0.02) = 0.065% HN GLY 114 - HB3 LYS+ 44 2.041% * 0.0644% (0.18 1.0 0.02 0.02) = 0.064% HN GLU- 50 - HB3 LYS+ 108 2.041% * 0.0588% (0.17 1.0 0.02 0.02) = 0.059% HN LYS+ 108 - HB3 LYS+ 113 2.041% * 0.0544% (0.15 1.0 0.02 0.02) = 0.054% HN ALA 103 - HB3 LYS+ 108 2.041% * 0.0514% (0.15 1.0 0.02 0.02) = 0.051% HN GLU- 109 - HB2 LYS+ 117 2.041% * 0.0479% (0.14 1.0 0.02 0.02) = 0.048% HN GLU- 109 - HB3 LYS+ 117 2.041% * 0.0479% (0.14 1.0 0.02 0.02) = 0.048% HN GLY 71 - HB3 LYS+ 108 2.041% * 0.0478% (0.13 1.0 0.02 0.02) = 0.048% HN ASN 76 - HB3 LYS+ 44 2.041% * 0.0446% (0.13 1.0 0.02 0.02) = 0.045% HN GLU- 50 - HB3 LYS+ 113 2.041% * 0.0421% (0.12 1.0 0.02 0.02) = 0.042% HN LYS+ 108 - HB2 LYS+ 117 2.041% * 0.0400% (0.11 1.0 0.02 0.02) = 0.040% HN LYS+ 108 - HB3 LYS+ 117 2.041% * 0.0400% (0.11 1.0 0.02 0.02) = 0.040% HN ALA 103 - HB3 LYS+ 113 2.041% * 0.0369% (0.10 1.0 0.02 0.02) = 0.037% HN GLY 71 - HB3 LYS+ 113 2.041% * 0.0343% (0.10 1.0 0.02 0.02) = 0.034% HN GLU- 50 - HB2 LYS+ 117 2.041% * 0.0310% (0.09 1.0 0.02 0.02) = 0.031% HN GLU- 50 - HB3 LYS+ 117 2.041% * 0.0310% (0.09 1.0 0.02 0.02) = 0.031% HN GLY 71 - HD3 PRO 52 2.041% * 0.0303% (0.09 1.0 0.02 0.02) = 0.030% HN ALA 103 - HB2 LYS+ 117 2.041% * 0.0271% (0.08 1.0 0.02 0.02) = 0.027% HN ALA 103 - HB3 LYS+ 117 2.041% * 0.0271% (0.08 1.0 0.02 0.02) = 0.027% HN GLY 71 - HB2 LYS+ 117 2.041% * 0.0252% (0.07 1.0 0.02 0.02) = 0.025% HN GLY 71 - HB3 LYS+ 117 2.041% * 0.0252% (0.07 1.0 0.02 0.02) = 0.025% HN GLY 114 - HB3 LYS+ 108 2.041% * 0.0202% (0.06 1.0 0.02 0.02) = 0.020% HN GLY 114 - HB3 LYS+ 113 2.041% * 0.0145% (0.04 1.0 0.02 1.09) = 0.014% HN ASN 76 - HB3 LYS+ 108 2.041% * 0.0140% (0.04 1.0 0.02 0.02) = 0.014% HN GLU- 109 - HB2 PRO 59 2.041% * 0.0138% (0.04 1.0 0.02 0.02) = 0.014% HN LYS+ 108 - HB2 PRO 59 2.041% * 0.0115% (0.03 1.0 0.02 0.02) = 0.011% HN GLY 114 - HB2 LYS+ 117 2.041% * 0.0107% (0.03 1.0 0.02 0.02) = 0.011% HN GLY 114 - HB3 LYS+ 117 2.041% * 0.0107% (0.03 1.0 0.02 0.02) = 0.011% HN ASN 76 - HB3 LYS+ 113 2.041% * 0.0100% (0.03 1.0 0.02 0.02) = 0.010% HN GLU- 50 - HB2 PRO 59 2.041% * 0.0089% (0.03 1.0 0.02 0.02) = 0.009% HN ALA 103 - HB2 PRO 59 2.041% * 0.0078% (0.02 1.0 0.02 0.02) = 0.008% HN ASN 76 - HB2 LYS+ 117 2.041% * 0.0074% (0.02 1.0 0.02 0.02) = 0.007% HN ASN 76 - HB3 LYS+ 117 2.041% * 0.0074% (0.02 1.0 0.02 0.02) = 0.007% HN GLY 71 - HB2 PRO 59 2.041% * 0.0072% (0.02 1.0 0.02 0.02) = 0.007% HN GLY 114 - HB2 PRO 59 2.041% * 0.0031% (0.01 1.0 0.02 0.02) = 0.003% HN ASN 76 - HB2 PRO 59 2.041% * 0.0021% (0.01 1.0 0.02 0.02) = 0.002% Peak 1959 (8.33, 1.71, 33.16 ppm): 6 chemical-shift based assignments, quality = 0.111, support = 1.89, residual support = 6.06: HN GLU- 50 - HD3 PRO 52 16.667% * 52.1687% (0.13 2.74 9.67) = 52.169% kept HN ASN 76 - HD3 PRO 52 16.667% * 16.3191% (0.12 0.95 0.79) = 16.319% kept HN VAL 99 - HD3 PRO 52 16.667% * 14.4682% (0.07 1.44 3.23) = 14.468% kept HN GLY 114 - HD3 PRO 52 16.667% * 10.6310% (0.13 0.56 1.37) = 10.631% kept HN GLU- 109 - HD3 PRO 52 16.667% * 3.3405% (0.06 0.39 0.16) = 3.341% kept HN LYS+ 108 - HD3 PRO 52 16.667% * 3.0725% (0.02 0.96 8.68) = 3.072% kept Peak 1960 (8.27, 1.69, 33.19 ppm): 20 chemical-shift based assignments, quality = 0.0669, support = 2.2, residual support = 58.6: O HN HIS+ 8 - HB2 HIS+ 8 5.000% * 43.7794% (0.04 10.0 2.28 8.51) = 43.779% kept HN GLN 16 - HD3 PRO 52 5.000% * 20.6578% (0.12 1.0 3.51 258.54) = 20.658% kept HN THR 106 - HD3 PRO 52 5.000% * 7.9651% (0.07 1.0 2.31 5.35) = 7.965% kept HN ASP- 28 - HD3 PRO 52 5.000% * 5.0050% (0.07 1.0 1.35 3.83) = 5.005% kept HN ASN 89 - HD3 PRO 52 5.000% * 4.4108% (0.12 1.0 0.73 0.12) = 4.411% kept HN HIS+ 8 - HD3 PRO 52 5.000% * 3.6592% (0.08 1.0 0.92 0.11) = 3.659% kept HN ASP- 115 - HD3 PRO 52 5.000% * 2.7091% (0.08 1.0 0.68 0.02) = 2.709% kept HN LEU 9 - HD3 PRO 52 5.000% * 2.5702% (0.04 1.0 1.41 18.97) = 2.570% kept HN HIS+ 7 - HB2 HIS+ 8 5.000% * 2.2028% (0.07 1.0 0.63 6.75) = 2.203% kept HN ALA 91 - HD3 PRO 52 5.000% * 2.1943% (0.02 1.0 1.91 4.93) = 2.194% kept HN LEU 9 - HB2 HIS+ 8 5.000% * 2.1803% (0.02 1.0 2.17 2.02) = 2.180% kept HN GLN 16 - HB2 HIS+ 8 5.000% * 0.9482% (0.07 1.0 0.29 0.02) = 0.948% HN GLU- 12 - HD3 PRO 52 5.000% * 0.8116% (0.02 1.0 0.80 0.47) = 0.812% HN HIS+ 7 - HD3 PRO 52 5.000% * 0.6934% (0.13 1.0 0.11 0.02) = 0.693% HN ASN 89 - HB2 HIS+ 8 5.000% * 0.0666% (0.07 1.0 0.02 0.02) = 0.067% HN ASP- 115 - HB2 HIS+ 8 5.000% * 0.0438% (0.04 1.0 0.02 0.02) = 0.044% HN ASP- 28 - HB2 HIS+ 8 5.000% * 0.0409% (0.04 1.0 0.02 0.02) = 0.041% HN THR 106 - HB2 HIS+ 8 5.000% * 0.0380% (0.04 1.0 0.02 0.02) = 0.038% HN ALA 91 - HB2 HIS+ 8 5.000% * 0.0126% (0.01 1.0 0.02 0.02) = 0.013% HN GLU- 12 - HB2 HIS+ 8 5.000% * 0.0111% (0.01 1.0 0.02 0.02) = 0.011% Peak 1961 (8.24, 2.03, 33.03 ppm): 56 chemical-shift based assignments, quality = 0.166, support = 2.38, residual support = 13.8: O HN VAL 105 - HB VAL 105 1.786% * 35.7392% (0.15 10.0 2.45 10.08) = 35.739% kept HN GLY 58 - HD3 PRO 52 1.786% * 9.2271% (0.25 1.0 3.06 6.47) = 9.227% kept HN LEU 67 - HD3 PRO 52 1.786% * 8.2943% (0.25 1.0 2.77 17.22) = 8.294% kept HN SER 49 - HD3 PRO 52 1.786% * 7.3396% (0.23 1.0 2.56 5.77) = 7.340% kept HN THR 106 - HB VAL 105 1.786% * 6.5547% (0.19 1.0 2.87 8.21) = 6.555% kept HN LYS+ 81 - HD3 PRO 52 1.786% * 5.0510% (0.25 1.0 1.68 1.80) = 5.051% kept HN VAL 105 - HD3 PRO 52 1.786% * 4.7846% (0.10 1.0 3.85 15.14) = 4.785% kept HN THR 106 - HD3 PRO 52 1.786% * 3.6743% (0.13 1.0 2.31 5.35) = 3.674% kept HN GLU- 45 - HB2 LYS+ 44 1.786% * 3.1215% (0.12 1.0 2.08 1.88) = 3.121% kept HN VAL 94 - HD3 PRO 52 1.786% * 2.7556% (0.11 1.0 2.03 20.40) = 2.756% kept HN GLU- 12 - HD3 PRO 52 1.786% * 2.2953% (0.23 1.0 0.80 0.47) = 2.295% kept HN GLN 16 - HD3 PRO 52 1.786% * 2.1028% (0.05 1.0 3.51 258.54) = 2.103% kept HN MET 118 - HD3 PRO 52 1.786% * 1.9236% (0.25 1.0 0.64 0.02) = 1.924% kept HN GLU- 45 - HD3 PRO 52 1.786% * 1.4748% (0.06 1.0 2.19 8.08) = 1.475% kept HN ASP- 115 - HD3 PRO 52 1.786% * 0.9238% (0.11 1.0 0.68 0.02) = 0.924% HN ALA 11 - HD3 PRO 52 1.786% * 0.6180% (0.07 1.0 0.73 1.59) = 0.618% HN ALA 11 - HB2 LYS+ 44 1.786% * 0.6016% (0.15 1.0 0.32 0.02) = 0.602% HN MET 118 - HB3 LYS+ 110 1.786% * 0.2020% (0.83 1.0 0.02 0.02) = 0.202% HN GLY 58 - HB3 LYS+ 110 1.786% * 0.2020% (0.83 1.0 0.02 0.02) = 0.202% HN LEU 67 - HB3 LYS+ 110 1.786% * 0.2006% (0.82 1.0 0.02 0.02) = 0.201% HN LYS+ 81 - HB3 LYS+ 110 1.786% * 0.2006% (0.82 1.0 0.02 0.02) = 0.201% HN GLU- 12 - HB3 LYS+ 110 1.786% * 0.1915% (0.79 1.0 0.02 0.02) = 0.191% HN SER 49 - HB3 LYS+ 110 1.786% * 0.1915% (0.79 1.0 0.02 0.02) = 0.191% HN MET 118 - HB2 LYS+ 44 1.786% * 0.1346% (0.55 1.0 0.02 0.02) = 0.135% HN GLY 58 - HB2 LYS+ 44 1.786% * 0.1346% (0.55 1.0 0.02 0.02) = 0.135% HN LEU 67 - HB2 LYS+ 44 1.786% * 0.1338% (0.55 1.0 0.02 0.02) = 0.134% HN LYS+ 81 - HB2 LYS+ 44 1.786% * 0.1338% (0.55 1.0 0.02 0.02) = 0.134% HN GLU- 12 - HB2 LYS+ 44 1.786% * 0.1277% (0.52 1.0 0.02 0.02) = 0.128% HN SER 49 - HB2 LYS+ 44 1.786% * 0.1277% (0.52 1.0 0.02 0.02) = 0.128% HN THR 106 - HB3 LYS+ 110 1.786% * 0.1065% (0.44 1.0 0.02 0.02) = 0.106% HN ASP- 115 - HB3 LYS+ 110 1.786% * 0.0908% (0.37 1.0 0.02 0.02) = 0.091% HN VAL 94 - HB3 LYS+ 110 1.786% * 0.0908% (0.37 1.0 0.02 0.02) = 0.091% HN MET 118 - HB VAL 105 1.786% * 0.0867% (0.36 1.0 0.02 0.02) = 0.087% HN GLY 58 - HB VAL 105 1.786% * 0.0867% (0.36 1.0 0.02 0.02) = 0.087% HN LEU 67 - HB VAL 105 1.786% * 0.0862% (0.35 1.0 0.02 0.02) = 0.086% HN LYS+ 81 - HB VAL 105 1.786% * 0.0862% (0.35 1.0 0.02 0.02) = 0.086% HN VAL 105 - HB3 LYS+ 110 1.786% * 0.0832% (0.34 1.0 0.02 0.02) = 0.083% HN GLU- 12 - HB VAL 105 1.786% * 0.0822% (0.34 1.0 0.02 0.02) = 0.082% HN SER 49 - HB VAL 105 1.786% * 0.0822% (0.34 1.0 0.02 0.02) = 0.082% HN THR 106 - HB2 LYS+ 44 1.786% * 0.0710% (0.29 1.0 0.02 0.02) = 0.071% HN ASP- 115 - HB2 LYS+ 44 1.786% * 0.0605% (0.25 1.0 0.02 0.02) = 0.061% HN VAL 94 - HB2 LYS+ 44 1.786% * 0.0605% (0.25 1.0 0.02 0.02) = 0.061% HN ALA 11 - HB3 LYS+ 110 1.786% * 0.0563% (0.23 1.0 0.02 0.02) = 0.056% HN VAL 105 - HB2 LYS+ 44 1.786% * 0.0555% (0.23 1.0 0.02 0.02) = 0.055% HN GLU- 45 - HB3 LYS+ 110 1.786% * 0.0451% (0.18 1.0 0.02 0.02) = 0.045% HN HIS+ 7 - HD3 PRO 52 1.786% * 0.0449% (0.03 1.0 0.11 0.02) = 0.045% HN GLN 16 - HB3 LYS+ 110 1.786% * 0.0401% (0.16 1.0 0.02 0.10) = 0.040% HN VAL 94 - HB VAL 105 1.786% * 0.0390% (0.16 1.0 0.02 0.39) = 0.039% HN ASP- 115 - HB VAL 105 1.786% * 0.0390% (0.16 1.0 0.02 0.02) = 0.039% HN HIS+ 7 - HB3 LYS+ 110 1.786% * 0.0274% (0.11 1.0 0.02 0.02) = 0.027% HN GLN 16 - HB2 LYS+ 44 1.786% * 0.0267% (0.11 1.0 0.02 6.79) = 0.027% HN ALA 11 - HB VAL 105 1.786% * 0.0242% (0.10 1.0 0.02 0.02) = 0.024% HN GLU- 45 - HB VAL 105 1.786% * 0.0194% (0.08 1.0 0.02 0.02) = 0.019% HN HIS+ 7 - HB2 LYS+ 44 1.786% * 0.0183% (0.07 1.0 0.02 0.02) = 0.018% HN GLN 16 - HB VAL 105 1.786% * 0.0172% (0.07 1.0 0.02 0.02) = 0.017% HN HIS+ 7 - HB VAL 105 1.786% * 0.0118% (0.05 1.0 0.02 0.02) = 0.012% Peak 1963 (4.26, 1.79, 33.17 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 1965 (4.12, 2.03, 33.02 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 1972 (2.10, 2.09, 32.97 ppm): 4 diagonal assignments: HB2 LYS+ 110 - HB2 LYS+ 110 (0.80) kept HB VAL 87 - HB VAL 87 (0.52) kept HB VAL 125 - HB VAL 125 (0.27) kept HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 1974 (2.04, 2.03, 33.01 ppm): 3 diagonal assignments: HB3 LYS+ 110 - HB3 LYS+ 110 (0.80) kept HB2 LYS+ 44 - HB2 LYS+ 44 (0.27) kept HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 1988 (1.78, 1.79, 33.13 ppm): 4 diagonal assignments: HB3 LYS+ 44 - HB3 LYS+ 44 (0.34) kept HB3 LYS+ 108 - HB3 LYS+ 108 (0.17) kept HB3 LYS+ 113 - HB3 LYS+ 113 (0.13) kept HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1992 (1.63, 2.03, 32.94 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1997 (0.92, 2.03, 32.99 ppm): 72 chemical-shift based assignments, quality = 0.151, support = 2.77, residual support = 29.6: O QG2 VAL 105 - HB VAL 105 1.389% * 22.5890% (0.12 10.0 2.23 10.08) = 22.589% kept HG LEU 74 - HD3 PRO 52 1.389% * 10.0280% (0.15 1.0 7.11 147.26) = 10.028% kept O QG1 VAL 105 - HB VAL 105 1.389% * 8.9440% (0.10 10.0 1.00 10.08) = 8.944% kept QG2 VAL 73 - HD3 PRO 52 1.389% * 6.4751% (0.24 1.0 2.89 10.98) = 6.475% kept HG13 ILE 68 - HD3 PRO 52 1.389% * 6.4006% (0.19 1.0 3.60 49.85) = 6.401% kept QD1 LEU 17 - HD3 PRO 52 1.389% * 6.0140% (0.12 1.0 5.32 73.75) = 6.014% kept QD1 LEU 67 - HD3 PRO 52 1.389% * 5.0899% (0.17 1.0 3.19 17.22) = 5.090% kept HD3 LYS+ 120 - HD3 PRO 52 1.389% * 4.5464% (0.24 1.0 2.03 9.87) = 4.546% kept QG2 VAL 99 - HD3 PRO 52 1.389% * 4.0719% (0.23 1.0 1.85 3.23) = 4.072% kept QG2 VAL 105 - HD3 PRO 52 1.389% * 3.8303% (0.14 1.0 2.91 15.14) = 3.830% kept QG1 VAL 47 - HD3 PRO 52 1.389% * 2.9121% (0.15 1.0 2.07 4.29) = 2.912% kept QG1 VAL 105 - HD3 PRO 52 1.389% * 2.9021% (0.11 1.0 2.79 15.14) = 2.902% kept HG2 LYS+ 78 - HD3 PRO 52 1.389% * 2.7476% (0.19 1.0 1.55 2.50) = 2.748% kept HG LEU 74 - HB VAL 105 1.389% * 1.5572% (0.13 1.0 1.29 0.31) = 1.557% kept QG2 VAL 87 - HD3 PRO 52 1.389% * 1.4185% (0.18 1.0 0.84 1.00) = 1.419% kept HG12 ILE 29 - HD3 PRO 52 1.389% * 1.3786% (0.05 1.0 3.00 34.15) = 1.379% kept QG2 VAL 87 - HB3 LYS+ 110 1.389% * 1.3444% (0.69 1.0 0.21 0.02) = 1.344% kept QD1 ILE 100 - HD3 PRO 52 1.389% * 1.3321% (0.08 1.0 1.72 10.33) = 1.332% kept HG LEU 74 - HB2 LYS+ 44 1.389% * 1.1166% (0.24 1.0 0.50 0.58) = 1.117% kept QG2 ILE 29 - HD3 PRO 52 1.389% * 0.8386% (0.03 1.0 2.67 34.15) = 0.839% HG12 ILE 68 - HD3 PRO 52 1.389% * 0.8200% (0.03 1.0 2.61 49.85) = 0.820% QG2 VAL 62 - HD3 PRO 52 1.389% * 0.5427% (0.04 1.0 1.33 9.00) = 0.543% QG1 VAL 80 - HD3 PRO 52 1.389% * 0.5025% (0.06 1.0 0.97 2.16) = 0.502% QG2 VAL 73 - HB3 LYS+ 110 1.389% * 0.1723% (0.92 1.0 0.02 0.02) = 0.172% HD3 LYS+ 120 - HB3 LYS+ 110 1.389% * 0.1723% (0.92 1.0 0.02 0.02) = 0.172% QG2 VAL 99 - HB3 LYS+ 110 1.389% * 0.1689% (0.90 1.0 0.02 0.02) = 0.169% HG13 ILE 68 - HB3 LYS+ 110 1.389% * 0.1365% (0.73 1.0 0.02 0.02) = 0.136% HG2 LYS+ 78 - HB3 LYS+ 110 1.389% * 0.1365% (0.73 1.0 0.02 0.02) = 0.136% QD1 LEU 67 - HB3 LYS+ 110 1.389% * 0.1227% (0.65 1.0 0.02 0.02) = 0.123% HG LEU 74 - HB3 LYS+ 110 1.389% * 0.1083% (0.58 1.0 0.02 0.02) = 0.108% QG1 VAL 47 - HB3 LYS+ 110 1.389% * 0.1083% (0.58 1.0 0.02 0.02) = 0.108% QG2 VAL 105 - HB3 LYS+ 110 1.389% * 0.1011% (0.54 1.0 0.02 0.02) = 0.101% QD1 LEU 17 - HB3 LYS+ 110 1.389% * 0.0869% (0.46 1.0 0.02 0.02) = 0.087% QG1 VAL 105 - HB3 LYS+ 110 1.389% * 0.0801% (0.43 1.0 0.02 0.02) = 0.080% QG2 VAL 73 - HB2 LYS+ 44 1.389% * 0.0705% (0.38 1.0 0.02 0.02) = 0.070% HD3 LYS+ 120 - HB2 LYS+ 44 1.389% * 0.0705% (0.38 1.0 0.02 0.02) = 0.070% QG2 VAL 99 - HB2 LYS+ 44 1.389% * 0.0691% (0.37 1.0 0.02 0.02) = 0.069% QD1 ILE 100 - HB3 LYS+ 110 1.389% * 0.0594% (0.32 1.0 0.02 0.02) = 0.059% HG2 LYS+ 78 - HB2 LYS+ 44 1.389% * 0.0558% (0.30 1.0 0.02 0.02) = 0.056% HG13 ILE 68 - HB2 LYS+ 44 1.389% * 0.0558% (0.30 1.0 0.02 0.02) = 0.056% QG2 VAL 87 - HB2 LYS+ 44 1.389% * 0.0530% (0.28 1.0 0.02 0.02) = 0.053% QD1 LEU 67 - HB2 LYS+ 44 1.389% * 0.0502% (0.27 1.0 0.02 0.02) = 0.050% QG1 VAL 47 - HB2 LYS+ 44 1.389% * 0.0443% (0.24 1.0 0.02 0.02) = 0.044% QG2 VAL 105 - HB2 LYS+ 44 1.389% * 0.0413% (0.22 1.0 0.02 0.02) = 0.041% QG1 VAL 80 - HB3 LYS+ 110 1.389% * 0.0398% (0.21 1.0 0.02 0.02) = 0.040% QG2 VAL 73 - HB VAL 105 1.389% * 0.0385% (0.21 1.0 0.02 1.06) = 0.039% HD3 LYS+ 120 - HB VAL 105 1.389% * 0.0385% (0.21 1.0 0.02 0.02) = 0.039% QG2 VAL 99 - HB VAL 105 1.389% * 0.0377% (0.20 1.0 0.02 0.02) = 0.038% QD1 LEU 17 - HB2 LYS+ 44 1.389% * 0.0355% (0.19 1.0 0.02 0.22) = 0.036% HG12 ILE 29 - HB3 LYS+ 110 1.389% * 0.0353% (0.19 1.0 0.02 0.02) = 0.035% QG1 VAL 105 - HB2 LYS+ 44 1.389% * 0.0327% (0.17 1.0 0.02 0.02) = 0.033% QG2 VAL 62 - HB3 LYS+ 110 1.389% * 0.0313% (0.17 1.0 0.02 0.02) = 0.031% HG13 ILE 68 - HB VAL 105 1.389% * 0.0305% (0.16 1.0 0.02 0.02) = 0.030% HG2 LYS+ 78 - HB VAL 105 1.389% * 0.0305% (0.16 1.0 0.02 0.02) = 0.030% QG2 VAL 87 - HB VAL 105 1.389% * 0.0290% (0.15 1.0 0.02 0.02) = 0.029% QD1 LEU 67 - HB VAL 105 1.389% * 0.0274% (0.15 1.0 0.02 0.02) = 0.027% QD1 ILE 100 - HB2 LYS+ 44 1.389% * 0.0243% (0.13 1.0 0.02 0.02) = 0.024% QG1 VAL 47 - HB VAL 105 1.389% * 0.0242% (0.13 1.0 0.02 0.02) = 0.024% QG2 ILE 29 - HB3 LYS+ 110 1.389% * 0.0242% (0.13 1.0 0.02 0.02) = 0.024% HG12 ILE 68 - HB3 LYS+ 110 1.389% * 0.0242% (0.13 1.0 0.02 0.02) = 0.024% QD1 LEU 17 - HB VAL 105 1.389% * 0.0194% (0.10 1.0 0.02 0.02) = 0.019% QG1 VAL 80 - HB2 LYS+ 44 1.389% * 0.0163% (0.09 1.0 0.02 0.02) = 0.016% HG12 ILE 29 - HB2 LYS+ 44 1.389% * 0.0145% (0.08 1.0 0.02 0.02) = 0.014% QD1 ILE 100 - HB VAL 105 1.389% * 0.0133% (0.07 1.0 0.02 0.02) = 0.013% QG2 VAL 62 - HB2 LYS+ 44 1.389% * 0.0128% (0.07 1.0 0.02 0.02) = 0.013% QG2 ILE 29 - HB2 LYS+ 44 1.389% * 0.0099% (0.05 1.0 0.02 0.02) = 0.010% HG12 ILE 68 - HB2 LYS+ 44 1.389% * 0.0099% (0.05 1.0 0.02 0.02) = 0.010% QG1 VAL 80 - HB VAL 105 1.389% * 0.0089% (0.05 1.0 0.02 0.02) = 0.009% HG12 ILE 29 - HB VAL 105 1.389% * 0.0079% (0.04 1.0 0.02 0.02) = 0.008% QG2 VAL 62 - HB VAL 105 1.389% * 0.0070% (0.04 1.0 0.02 0.02) = 0.007% HG12 ILE 68 - HB VAL 105 1.389% * 0.0054% (0.03 1.0 0.02 0.02) = 0.005% QG2 ILE 29 - HB VAL 105 1.389% * 0.0054% (0.03 1.0 0.02 0.02) = 0.005% Peak 1998 (8.07, 1.97, 32.89 ppm): 24 chemical-shift based assignments, quality = 0.357, support = 2.31, residual support = 22.2: O HN VAL 122 - HB VAL 122 4.167% * 56.3021% (0.26 10.0 2.26 15.65) = 56.302% kept HN CYS 121 - HB VAL 122 4.167% * 23.8087% (0.73 1.0 3.05 7.55) = 23.809% kept HE22 GLN 16 - HD3 PRO 52 4.167% * 4.4004% (0.10 1.0 3.97 258.54) = 4.400% kept HN ASN 15 - HD3 PRO 52 4.167% * 2.4455% (0.11 1.0 2.02 5.01) = 2.446% kept HE22 GLN 16 - HB VAL 122 4.167% * 2.4204% (0.37 1.0 0.61 0.02) = 2.420% kept HN HIS+ 5 - HD3 PRO 52 4.167% * 2.1080% (0.21 1.0 0.92 0.10) = 2.108% kept HN ASN 15 - HB VAL 13 4.167% * 2.0644% (0.38 1.0 0.51 0.27) = 2.064% kept HE22 GLN 16 - HB3 LYS+ 55 4.167% * 1.9179% (0.14 1.0 1.32 2.71) = 1.918% kept HN CYS 121 - HD3 PRO 52 4.167% * 1.7754% (0.20 1.0 0.81 0.15) = 1.775% kept HE22 GLN 16 - HB VAL 13 4.167% * 0.8545% (0.35 1.0 0.23 0.02) = 0.855% HN LYS+ 110 - HD3 PRO 52 4.167% * 0.7628% (0.20 1.0 0.36 0.02) = 0.763% HN HIS+ 5 - HB VAL 122 4.167% * 0.1636% (0.77 1.0 0.02 0.02) = 0.164% HN HIS+ 5 - HB VAL 13 4.167% * 0.1534% (0.72 1.0 0.02 0.02) = 0.153% HN LYS+ 110 - HB VAL 122 4.167% * 0.1524% (0.71 1.0 0.02 0.02) = 0.152% HN CYS 121 - HB VAL 13 4.167% * 0.1464% (0.69 1.0 0.02 0.02) = 0.146% HN LYS+ 110 - HB VAL 13 4.167% * 0.1429% (0.67 1.0 0.02 0.02) = 0.143% HN ASN 15 - HB VAL 122 4.167% * 0.0868% (0.41 1.0 0.02 0.02) = 0.087% HN HIS+ 5 - HB3 LYS+ 55 4.167% * 0.0600% (0.28 1.0 0.02 0.02) = 0.060% HN CYS 121 - HB3 LYS+ 55 4.167% * 0.0573% (0.27 1.0 0.02 0.02) = 0.057% HN LYS+ 110 - HB3 LYS+ 55 4.167% * 0.0559% (0.26 1.0 0.02 0.02) = 0.056% HN VAL 122 - HB VAL 13 4.167% * 0.0528% (0.25 1.0 0.02 0.02) = 0.053% HN ASN 15 - HB3 LYS+ 55 4.167% * 0.0319% (0.15 1.0 0.02 0.02) = 0.032% HN VAL 122 - HB3 LYS+ 55 4.167% * 0.0207% (0.10 1.0 0.02 0.02) = 0.021% HN VAL 122 - HD3 PRO 52 4.167% * 0.0157% (0.07 1.0 0.02 0.02) = 0.016% Peak 1999 (4.67, 2.58, 32.91 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 2000 (4.53, 1.79, 32.73 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2001 (4.00, 1.96, 32.85 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 2018 (1.75, 2.03, 32.81 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2019 (1.61, 2.12, 32.96 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2020 (1.53, 2.03, 32.90 ppm): 60 chemical-shift based assignments, quality = 0.142, support = 2.56, residual support = 25.7: T HG LEU 9 - HD3 PRO 52 1.667% * 38.8570% (0.22 10.00 2.57 18.97) = 38.857% kept T QG2 THR 24 - HD3 PRO 52 1.667% * 18.8717% (0.11 10.00 2.21 8.96) = 18.872% kept T HB3 LEU 9 - HD3 PRO 52 1.667% * 10.4961% (0.06 10.00 2.68 18.97) = 10.496% kept T HG LEU 74 - HD3 PRO 52 1.667% * 6.6152% (0.04 10.00 7.11 147.26) = 6.615% kept HB3 LEU 23 - HD3 PRO 52 1.667% * 5.4874% (0.19 1.00 3.26 73.82) = 5.487% kept T HG3 LYS+ 72 - HD3 PRO 52 1.667% * 5.2814% (0.08 10.00 0.74 0.02) = 5.281% kept T HG LEU 74 - HB VAL 105 1.667% * 2.7997% (0.02 10.00 1.29 0.31) = 2.800% kept HG13 ILE 29 - HD3 PRO 52 1.667% * 2.3697% (0.08 1.00 3.30 34.15) = 2.370% kept QG2 VAL 80 - HD3 PRO 52 1.667% * 2.1651% (0.24 1.00 1.03 2.16) = 2.165% kept HG LEU 43 - HD3 PRO 52 1.667% * 1.7829% (0.16 1.00 1.31 1.02) = 1.783% kept T HG LEU 74 - HB2 LYS+ 44 1.667% * 1.5906% (0.04 10.00 0.50 0.58) = 1.591% kept T HG LEU 74 - HB VAL 62 1.667% * 1.2241% (0.02 10.00 0.74 0.21) = 1.224% kept HD3 LYS+ 108 - HD3 PRO 52 1.667% * 0.7113% (0.07 1.00 1.10 8.68) = 0.711% T HG LEU 74 - HB3 LYS+ 110 1.667% * 0.2509% (0.14 10.00 0.02 0.02) = 0.251% QG2 VAL 80 - HB3 LYS+ 110 1.667% * 0.1593% (0.91 1.00 0.02 0.02) = 0.159% HG LEU 9 - HB3 LYS+ 110 1.667% * 0.1474% (0.84 1.00 0.02 0.02) = 0.147% HB3 LEU 23 - HB3 LYS+ 110 1.667% * 0.1278% (0.73 1.00 0.02 0.02) = 0.128% T HB3 LEU 90 - HD3 PRO 52 1.667% * 0.1050% (0.06 10.00 0.02 8.95) = 0.105% HG LEU 43 - HB3 LYS+ 110 1.667% * 0.1033% (0.59 1.00 0.02 0.02) = 0.103% QG2 THR 24 - HB3 LYS+ 110 1.667% * 0.0716% (0.41 1.00 0.02 0.02) = 0.072% HG13 ILE 29 - HB3 LYS+ 110 1.667% * 0.0545% (0.31 1.00 0.02 0.02) = 0.054% HG3 LYS+ 72 - HB3 LYS+ 110 1.667% * 0.0545% (0.31 1.00 0.02 0.02) = 0.054% HD3 LYS+ 108 - HB3 LYS+ 110 1.667% * 0.0493% (0.28 1.00 0.02 0.02) = 0.049% QG2 VAL 80 - HB2 LYS+ 44 1.667% * 0.0401% (0.23 1.00 0.02 0.02) = 0.040% HB3 LEU 9 - HB3 LYS+ 110 1.667% * 0.0398% (0.23 1.00 0.02 0.02) = 0.040% HB3 LEU 90 - HB3 LYS+ 110 1.667% * 0.0398% (0.23 1.00 0.02 0.02) = 0.040% HB2 LYS+ 72 - HB3 LYS+ 110 1.667% * 0.0398% (0.23 1.00 0.02 0.02) = 0.040% HG LEU 9 - HB2 LYS+ 44 1.667% * 0.0371% (0.21 1.00 0.02 0.02) = 0.037% HB3 LEU 23 - HB2 LYS+ 44 1.667% * 0.0322% (0.18 1.00 0.02 0.02) = 0.032% QG2 VAL 80 - HB VAL 105 1.667% * 0.0276% (0.16 1.00 0.02 0.02) = 0.028% HG LEU 43 - HB2 LYS+ 44 1.667% * 0.0260% (0.15 1.00 0.02 1.05) = 0.026% HG LEU 9 - HB VAL 105 1.667% * 0.0256% (0.15 1.00 0.02 0.02) = 0.026% HB3 LEU 23 - HB VAL 105 1.667% * 0.0222% (0.13 1.00 0.02 0.02) = 0.022% QG2 VAL 80 - HB VAL 62 1.667% * 0.0211% (0.12 1.00 0.02 0.02) = 0.021% HG LEU 9 - HB VAL 62 1.667% * 0.0196% (0.11 1.00 0.02 0.42) = 0.020% QG2 THR 24 - HB2 LYS+ 44 1.667% * 0.0180% (0.10 1.00 0.02 0.02) = 0.018% HG LEU 43 - HB VAL 105 1.667% * 0.0179% (0.10 1.00 0.02 0.02) = 0.018% HB3 LEU 23 - HB VAL 62 1.667% * 0.0170% (0.10 1.00 0.02 0.02) = 0.017% HG LEU 43 - HB VAL 62 1.667% * 0.0137% (0.08 1.00 0.02 0.02) = 0.014% HG3 LYS+ 72 - HB2 LYS+ 44 1.667% * 0.0137% (0.08 1.00 0.02 0.02) = 0.014% HG13 ILE 29 - HB2 LYS+ 44 1.667% * 0.0137% (0.08 1.00 0.02 0.02) = 0.014% QG2 THR 24 - HB VAL 105 1.667% * 0.0124% (0.07 1.00 0.02 0.02) = 0.012% HD3 LYS+ 108 - HB2 LYS+ 44 1.667% * 0.0124% (0.07 1.00 0.02 0.02) = 0.012% HB2 LYS+ 72 - HD3 PRO 52 1.667% * 0.0105% (0.06 1.00 0.02 0.02) = 0.010% HB3 LEU 90 - HB2 LYS+ 44 1.667% * 0.0100% (0.06 1.00 0.02 0.02) = 0.010% HB3 LEU 9 - HB2 LYS+ 44 1.667% * 0.0100% (0.06 1.00 0.02 0.02) = 0.010% HB2 LYS+ 72 - HB2 LYS+ 44 1.667% * 0.0100% (0.06 1.00 0.02 0.02) = 0.010% QG2 THR 24 - HB VAL 62 1.667% * 0.0095% (0.05 1.00 0.02 0.02) = 0.009% HG3 LYS+ 72 - HB VAL 105 1.667% * 0.0094% (0.05 1.00 0.02 0.02) = 0.009% HG13 ILE 29 - HB VAL 105 1.667% * 0.0094% (0.05 1.00 0.02 0.02) = 0.009% HD3 LYS+ 108 - HB VAL 105 1.667% * 0.0085% (0.05 1.00 0.02 0.02) = 0.009% HG13 ILE 29 - HB VAL 62 1.667% * 0.0072% (0.04 1.00 0.02 0.02) = 0.007% HG3 LYS+ 72 - HB VAL 62 1.667% * 0.0072% (0.04 1.00 0.02 0.54) = 0.007% HB3 LEU 9 - HB VAL 105 1.667% * 0.0069% (0.04 1.00 0.02 0.02) = 0.007% HB3 LEU 90 - HB VAL 105 1.667% * 0.0069% (0.04 1.00 0.02 0.02) = 0.007% HB2 LYS+ 72 - HB VAL 105 1.667% * 0.0069% (0.04 1.00 0.02 0.02) = 0.007% HD3 LYS+ 108 - HB VAL 62 1.667% * 0.0065% (0.04 1.00 0.02 0.02) = 0.007% HB3 LEU 9 - HB VAL 62 1.667% * 0.0053% (0.03 1.00 0.02 0.42) = 0.005% HB3 LEU 90 - HB VAL 62 1.667% * 0.0053% (0.03 1.00 0.02 0.02) = 0.005% HB2 LYS+ 72 - HB VAL 62 1.667% * 0.0053% (0.03 1.00 0.02 0.54) = 0.005% Peak 2021 (1.45, 1.80, 32.89 ppm): 56 chemical-shift based assignments, quality = 0.0948, support = 2.31, residual support = 24.3: T HG LEU 90 - HD3 PRO 52 1.786% * 34.7486% (0.14 1.0 10.00 2.09 8.95) = 34.749% kept T HG3 LYS+ 55 - HD3 PRO 52 1.786% * 13.9816% (0.09 1.0 10.00 1.23 1.11) = 13.982% kept T HG LEU 74 - HD3 PRO 52 1.786% * 12.5455% (0.05 1.0 10.00 7.11 147.26) = 12.546% kept T HG3 LYS+ 108 - HD3 PRO 52 1.786% * 7.8123% (0.04 1.0 10.00 1.56 8.68) = 7.812% kept T HD3 LYS+ 113 - HD3 PRO 52 1.786% * 7.3603% (0.08 1.0 10.00 0.70 2.45) = 7.360% kept O HD3 LYS+ 44 - HB3 LYS+ 44 1.786% * 7.2168% (0.06 10.0 1.00 1.00 3.26) = 7.217% kept HB3 LYS+ 60 - HD3 PRO 52 1.786% * 3.7085% (0.13 1.0 1.00 2.31 6.52) = 3.708% kept HB3 LYS+ 60 - HB2 PRO 59 1.786% * 3.6371% (0.19 1.0 1.00 1.49 12.24) = 3.637% kept HB3 LEU 67 - HD3 PRO 52 1.786% * 2.7526% (0.06 1.0 1.00 3.66 17.22) = 2.753% kept HB3 LYS+ 60 - HB3 PRO 59 1.786% * 2.3311% (0.13 1.0 1.00 1.45 12.24) = 2.331% kept T HG LEU 90 - HB2 PRO 59 1.786% * 0.5295% (0.21 1.0 10.00 0.02 0.02) = 0.530% HD3 LYS+ 44 - HD3 PRO 52 1.786% * 0.4272% (0.04 1.0 1.00 0.86 1.28) = 0.427% T HG LEU 90 - HB3 PRO 59 1.786% * 0.3484% (0.14 1.0 10.00 0.02 0.02) = 0.348% T HG LEU 74 - HB2 PRO 59 1.786% * 0.1912% (0.07 1.0 10.00 0.02 0.02) = 0.191% HG LEU 90 - HB3 LYS+ 117 1.786% * 0.1481% (0.58 1.0 1.00 0.02 0.39) = 0.148% HG LEU 90 - HB2 LYS+ 117 1.786% * 0.1445% (0.56 1.0 1.00 0.02 0.39) = 0.144% HB3 LYS+ 60 - HB3 LYS+ 117 1.786% * 0.1367% (0.53 1.0 1.00 0.02 0.02) = 0.137% HB3 LYS+ 60 - HB2 LYS+ 117 1.786% * 0.1334% (0.52 1.0 1.00 0.02 0.02) = 0.133% T HG LEU 74 - HB3 PRO 59 1.786% * 0.1258% (0.05 1.0 10.00 0.02 0.02) = 0.126% HG LEU 90 - HB3 LYS+ 63 1.786% * 0.1184% (0.46 1.0 1.00 0.02 0.02) = 0.118% HB3 LYS+ 60 - HB3 LYS+ 63 1.786% * 0.1093% (0.43 1.0 1.00 0.02 0.02) = 0.109% HG3 LYS+ 55 - HB3 LYS+ 117 1.786% * 0.0967% (0.38 1.0 1.00 0.02 0.02) = 0.097% HG3 LYS+ 55 - HB2 LYS+ 117 1.786% * 0.0943% (0.37 1.0 1.00 0.02 0.02) = 0.094% HD3 LYS+ 113 - HB3 LYS+ 117 1.786% * 0.0898% (0.35 1.0 1.00 0.02 0.02) = 0.090% HD3 LYS+ 113 - HB2 LYS+ 117 1.786% * 0.0876% (0.34 1.0 1.00 0.02 0.02) = 0.088% HG3 LYS+ 55 - HB3 LYS+ 63 1.786% * 0.0773% (0.30 1.0 1.00 0.02 0.02) = 0.077% HD3 LYS+ 113 - HB3 LYS+ 63 1.786% * 0.0718% (0.28 1.0 1.00 0.02 0.02) = 0.072% HB3 LEU 67 - HB3 LYS+ 117 1.786% * 0.0641% (0.25 1.0 1.00 0.02 0.02) = 0.064% HB3 LEU 67 - HB2 LYS+ 117 1.786% * 0.0625% (0.24 1.0 1.00 0.02 0.02) = 0.063% HG LEU 74 - HB3 LYS+ 117 1.786% * 0.0535% (0.21 1.0 1.00 0.02 0.02) = 0.053% HG LEU 74 - HB2 LYS+ 117 1.786% * 0.0522% (0.20 1.0 1.00 0.02 0.02) = 0.052% HB3 LEU 67 - HB3 LYS+ 63 1.786% * 0.0512% (0.20 1.0 1.00 0.02 0.02) = 0.051% HG LEU 90 - HB3 LYS+ 44 1.786% * 0.0502% (0.20 1.0 1.00 0.02 0.02) = 0.050% HB3 LYS+ 60 - HB3 LYS+ 44 1.786% * 0.0464% (0.18 1.0 1.00 0.02 0.02) = 0.046% HG LEU 74 - HB3 LYS+ 63 1.786% * 0.0427% (0.17 1.0 1.00 0.02 0.02) = 0.043% HG3 LYS+ 108 - HB3 LYS+ 117 1.786% * 0.0426% (0.17 1.0 1.00 0.02 0.02) = 0.043% HD3 LYS+ 44 - HB3 LYS+ 117 1.786% * 0.0426% (0.17 1.0 1.00 0.02 0.02) = 0.043% HG3 LYS+ 108 - HB2 LYS+ 117 1.786% * 0.0415% (0.16 1.0 1.00 0.02 0.02) = 0.042% HD3 LYS+ 44 - HB2 LYS+ 117 1.786% * 0.0415% (0.16 1.0 1.00 0.02 0.02) = 0.042% HG3 LYS+ 55 - HB2 PRO 59 1.786% * 0.0346% (0.13 1.0 1.00 0.02 0.02) = 0.035% HD3 LYS+ 44 - HB3 LYS+ 63 1.786% * 0.0340% (0.13 1.0 1.00 0.02 0.02) = 0.034% HG3 LYS+ 108 - HB3 LYS+ 63 1.786% * 0.0340% (0.13 1.0 1.00 0.02 0.02) = 0.034% HG3 LYS+ 55 - HB3 LYS+ 44 1.786% * 0.0328% (0.13 1.0 1.00 0.02 0.02) = 0.033% HD3 LYS+ 113 - HB2 PRO 59 1.786% * 0.0321% (0.13 1.0 1.00 0.02 0.02) = 0.032% HD3 LYS+ 113 - HB3 LYS+ 44 1.786% * 0.0305% (0.12 1.0 1.00 0.02 0.02) = 0.030% HB3 LEU 67 - HB2 PRO 59 1.786% * 0.0229% (0.09 1.0 1.00 0.02 0.02) = 0.023% HG3 LYS+ 55 - HB3 PRO 59 1.786% * 0.0227% (0.09 1.0 1.00 0.02 0.02) = 0.023% HB3 LEU 67 - HB3 LYS+ 44 1.786% * 0.0217% (0.08 1.0 1.00 0.02 0.02) = 0.022% HD3 LYS+ 113 - HB3 PRO 59 1.786% * 0.0211% (0.08 1.0 1.00 0.02 0.02) = 0.021% HG LEU 74 - HB3 LYS+ 44 1.786% * 0.0181% (0.07 1.0 1.00 0.02 0.58) = 0.018% HD3 LYS+ 44 - HB2 PRO 59 1.786% * 0.0152% (0.06 1.0 1.00 0.02 0.02) = 0.015% HG3 LYS+ 108 - HB2 PRO 59 1.786% * 0.0152% (0.06 1.0 1.00 0.02 0.02) = 0.015% HB3 LEU 67 - HB3 PRO 59 1.786% * 0.0151% (0.06 1.0 1.00 0.02 0.02) = 0.015% HG3 LYS+ 108 - HB3 LYS+ 44 1.786% * 0.0144% (0.06 1.0 1.00 0.02 0.02) = 0.014% HG3 LYS+ 108 - HB3 PRO 59 1.786% * 0.0100% (0.04 1.0 1.00 0.02 0.02) = 0.010% HD3 LYS+ 44 - HB3 PRO 59 1.786% * 0.0100% (0.04 1.0 1.00 0.02 0.02) = 0.010% Peak 2022 (1.43, 2.03, 32.92 ppm): 40 chemical-shift based assignments, quality = 0.176, support = 1.93, residual support = 17.6: T HG LEU 90 - HD3 PRO 52 2.500% * 25.1251% (0.23 1.0 10.00 2.09 8.95) = 25.125% kept T HG3 LYS+ 55 - HD3 PRO 52 2.500% * 15.4891% (0.23 1.0 10.00 1.23 1.11) = 15.489% kept T HG3 LYS+ 108 - HD3 PRO 52 2.500% * 13.9866% (0.17 1.0 10.00 1.56 8.68) = 13.987% kept T HG LEU 74 - HD3 PRO 52 2.500% * 8.8806% (0.08 1.0 10.00 7.11 147.26) = 8.881% kept O HD3 LYS+ 44 - HB2 LYS+ 44 2.500% * 8.7800% (0.16 10.0 1.00 1.00 3.26) = 8.780% kept T HD3 LYS+ 113 - HD3 PRO 52 2.500% * 8.6005% (0.23 1.0 10.00 0.70 2.45) = 8.601% kept T QB ALA 37 - HD3 PRO 52 2.500% * 4.6835% (0.07 1.0 10.00 1.29 2.90) = 4.683% kept T QG2 THR 38 - HD3 PRO 52 2.500% * 3.5444% (0.07 1.0 10.00 0.98 1.06) = 3.544% kept T HG LEU 74 - HB VAL 105 2.500% * 3.2333% (0.05 1.0 10.00 1.29 0.31) = 3.233% kept HB3 LYS+ 60 - HD3 PRO 52 2.500% * 2.9833% (0.24 1.0 1.00 2.31 6.52) = 2.983% kept T HG LEU 74 - HB2 LYS+ 44 2.500% * 2.1982% (0.08 1.0 10.00 0.50 0.58) = 2.198% kept HD3 LYS+ 44 - HD3 PRO 52 2.500% * 0.7649% (0.17 1.0 1.00 0.86 1.28) = 0.765% QB ALA 42 - HD3 PRO 52 2.500% * 0.5106% (0.05 1.0 1.00 1.76 3.46) = 0.511% T HG LEU 74 - HB3 LYS+ 110 2.500% * 0.3599% (0.34 1.0 10.00 0.02 0.02) = 0.360% HB3 LYS+ 60 - HB3 LYS+ 110 2.500% * 0.1046% (0.98 1.0 1.00 0.02 0.02) = 0.105% HG LEU 90 - HB3 LYS+ 110 2.500% * 0.1018% (0.95 1.0 1.00 0.02 0.02) = 0.102% HG3 LYS+ 55 - HB3 LYS+ 110 2.500% * 0.1018% (0.95 1.0 1.00 0.02 0.02) = 0.102% HD3 LYS+ 113 - HB3 LYS+ 110 2.500% * 0.0998% (0.93 1.0 1.00 0.02 0.02) = 0.100% HD3 LYS+ 44 - HB3 LYS+ 110 2.500% * 0.0725% (0.68 1.0 1.00 0.02 0.02) = 0.072% HG3 LYS+ 108 - HB3 LYS+ 110 2.500% * 0.0725% (0.68 1.0 1.00 0.02 0.02) = 0.072% QB ALA 37 - HB3 LYS+ 110 2.500% * 0.0293% (0.27 1.0 1.00 0.02 0.02) = 0.029% QG2 THR 38 - HB3 LYS+ 110 2.500% * 0.0293% (0.27 1.0 1.00 0.02 0.02) = 0.029% HB3 LYS+ 60 - HB2 LYS+ 44 2.500% * 0.0253% (0.24 1.0 1.00 0.02 0.02) = 0.025% HG LEU 90 - HB2 LYS+ 44 2.500% * 0.0247% (0.23 1.0 1.00 0.02 0.02) = 0.025% HG3 LYS+ 55 - HB2 LYS+ 44 2.500% * 0.0247% (0.23 1.0 1.00 0.02 0.02) = 0.025% HD3 LYS+ 113 - HB2 LYS+ 44 2.500% * 0.0242% (0.23 1.0 1.00 0.02 0.02) = 0.024% QB ALA 42 - HB3 LYS+ 110 2.500% * 0.0235% (0.22 1.0 1.00 0.02 0.02) = 0.023% HG3 LYS+ 108 - HB2 LYS+ 44 2.500% * 0.0176% (0.16 1.0 1.00 0.02 0.02) = 0.018% HB3 LYS+ 60 - HB VAL 105 2.500% * 0.0146% (0.14 1.0 1.00 0.02 0.02) = 0.015% HG LEU 90 - HB VAL 105 2.500% * 0.0142% (0.13 1.0 1.00 0.02 0.02) = 0.014% HG3 LYS+ 55 - HB VAL 105 2.500% * 0.0142% (0.13 1.0 1.00 0.02 0.02) = 0.014% HD3 LYS+ 113 - HB VAL 105 2.500% * 0.0139% (0.13 1.0 1.00 0.02 0.02) = 0.014% HG3 LYS+ 108 - HB VAL 105 2.500% * 0.0101% (0.09 1.0 1.00 0.02 0.02) = 0.010% HD3 LYS+ 44 - HB VAL 105 2.500% * 0.0101% (0.09 1.0 1.00 0.02 0.02) = 0.010% QB ALA 37 - HB2 LYS+ 44 2.500% * 0.0071% (0.07 1.0 1.00 0.02 0.02) = 0.007% QG2 THR 38 - HB2 LYS+ 44 2.500% * 0.0071% (0.07 1.0 1.00 0.02 0.22) = 0.007% QB ALA 42 - HB2 LYS+ 44 2.500% * 0.0057% (0.05 1.0 1.00 0.02 0.02) = 0.006% QB ALA 37 - HB VAL 105 2.500% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 38 - HB VAL 105 2.500% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.004% QB ALA 42 - HB VAL 105 2.500% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 2023 (1.25, 2.11, 32.95 ppm): 8 chemical-shift based assignments, quality = 0.195, support = 5.85, residual support = 110.9: T HG LEU 74 - HD3 PRO 52 12.500% * 72.6030% (0.24 10.00 7.11 147.26) = 72.603% kept T HG2 LYS+ 32 - HD3 PRO 52 12.500% * 26.3829% (0.09 10.00 2.61 15.09) = 26.383% kept HG LEU 74 - HB VAL 87 12.500% * 0.7497% (0.39 1.00 0.13 0.02) = 0.750% HG LEU 74 - HB2 LYS+ 110 12.500% * 0.1255% (0.41 1.00 0.02 0.02) = 0.125% HG2 LYS+ 32 - HB2 LYS+ 110 12.500% * 0.0456% (0.15 1.00 0.02 0.02) = 0.046% HG2 LYS+ 32 - HB VAL 87 12.500% * 0.0434% (0.14 1.00 0.02 0.02) = 0.043% HG LEU 74 - HB VAL 125 12.500% * 0.0366% (0.12 1.00 0.02 0.02) = 0.037% HG2 LYS+ 32 - HB VAL 125 12.500% * 0.0133% (0.04 1.00 0.02 0.02) = 0.013% Peak 2026 (0.84, 1.97, 32.87 ppm): 80 chemical-shift based assignments, quality = 0.28, support = 2.3, residual support = 18.3: O QG2 VAL 13 - HB VAL 13 1.250% * 16.6009% (0.62 10.0 1.00 1.00 0.36) = 16.601% kept O QG1 VAL 13 - HB VAL 13 1.250% * 13.5615% (0.50 10.0 1.00 1.00 0.36) = 13.561% kept T QD1 ILE 29 - HD3 PRO 52 1.250% * 10.4295% (0.19 1.0 10.00 4.36 34.15) = 10.430% kept T QG2 VAL 13 - HD3 PRO 52 1.250% * 10.2696% (0.21 1.0 10.00 1.80 12.41) = 10.270% kept T QD1 ILE 100 - HD3 PRO 52 1.250% * 9.8080% (0.21 1.0 10.00 1.72 10.33) = 9.808% kept T QG1 VAL 13 - HD3 PRO 52 1.250% * 9.3120% (0.17 1.0 10.00 2.87 12.41) = 9.312% kept T QG1 VAL 94 - HD3 PRO 52 1.250% * 6.1184% (0.11 1.0 10.00 3.86 20.40) = 6.118% kept T HG LEU 74 - HD3 PRO 52 1.250% * 4.6303% (0.09 1.0 10.00 7.11 147.26) = 4.630% kept T HG3 LYS+ 117 - HD3 PRO 52 1.250% * 4.1276% (0.18 1.0 10.00 0.85 0.02) = 4.128% kept T QD2 LEU 17 - HD3 PRO 52 1.250% * 3.5894% (0.07 1.0 10.00 6.01 73.75) = 3.589% kept T HG2 LYS+ 117 - HD3 PRO 52 1.250% * 3.2612% (0.20 1.0 10.00 0.59 0.02) = 3.261% kept T QG2 ILE 100 - HD3 PRO 52 1.250% * 3.2334% (0.06 1.0 10.00 2.28 10.33) = 3.233% kept T QD1 LEU 90 - HD3 PRO 52 1.250% * 1.6174% (0.07 1.0 10.00 0.90 8.95) = 1.617% kept HB ILE 101 - HD3 PRO 52 1.250% * 0.8660% (0.15 1.0 1.00 2.17 15.01) = 0.866% T QD2 LEU 90 - HD3 PRO 52 1.250% * 0.7423% (0.05 1.0 10.00 0.57 8.95) = 0.742% T HG LEU 74 - HB VAL 105 1.250% * 0.5338% (0.02 1.0 10.00 1.29 0.31) = 0.534% T HG3 LYS+ 111 - HD3 PRO 52 1.250% * 0.5293% (0.03 1.0 10.00 0.59 0.15) = 0.529% QG2 VAL 13 - HB VAL 122 1.250% * 0.0360% (0.67 1.0 1.00 0.02 0.02) = 0.036% QD1 ILE 100 - HB VAL 122 1.250% * 0.0360% (0.67 1.0 1.00 0.02 0.02) = 0.036% HG2 LYS+ 117 - HB VAL 122 1.250% * 0.0348% (0.65 1.0 1.00 0.02 0.02) = 0.035% QD1 ILE 100 - HB VAL 13 1.250% * 0.0332% (0.62 1.0 1.00 0.02 0.02) = 0.033% QD1 ILE 29 - HB VAL 122 1.250% * 0.0329% (0.61 1.0 1.00 0.02 0.02) = 0.033% HG2 LYS+ 117 - HB VAL 13 1.250% * 0.0320% (0.60 1.0 1.00 0.02 0.02) = 0.032% HG3 LYS+ 117 - HB VAL 122 1.250% * 0.0307% (0.57 1.0 1.00 0.02 0.02) = 0.031% QD1 ILE 29 - HB VAL 13 1.250% * 0.0304% (0.56 1.0 1.00 0.02 0.02) = 0.030% QG1 VAL 13 - HB VAL 122 1.250% * 0.0294% (0.55 1.0 1.00 0.02 0.02) = 0.029% HG3 LYS+ 117 - HB VAL 13 1.250% * 0.0283% (0.53 1.0 1.00 0.02 0.02) = 0.028% HB ILE 101 - HB VAL 122 1.250% * 0.0252% (0.47 1.0 1.00 0.02 0.02) = 0.025% HB ILE 101 - HB VAL 13 1.250% * 0.0233% (0.43 1.0 1.00 0.02 0.02) = 0.023% HG2 LYS+ 113 - HB VAL 122 1.250% * 0.0223% (0.41 1.0 1.00 0.02 0.02) = 0.022% HG2 LYS+ 113 - HB VAL 13 1.250% * 0.0205% (0.38 1.0 1.00 0.02 0.02) = 0.021% QG1 VAL 94 - HB VAL 122 1.250% * 0.0193% (0.36 1.0 1.00 0.02 0.02) = 0.019% QG1 VAL 94 - HB VAL 13 1.250% * 0.0178% (0.33 1.0 1.00 0.02 0.02) = 0.018% HG3 LYS+ 113 - HB VAL 122 1.250% * 0.0151% (0.28 1.0 1.00 0.02 0.02) = 0.015% HG LEU 74 - HB VAL 122 1.250% * 0.0146% (0.27 1.0 1.00 0.02 2.84) = 0.015% HG3 LYS+ 113 - HB VAL 13 1.250% * 0.0139% (0.26 1.0 1.00 0.02 0.02) = 0.014% QG2 VAL 13 - HB3 LYS+ 55 1.250% * 0.0136% (0.25 1.0 1.00 0.02 0.02) = 0.014% QD1 ILE 100 - HB3 LYS+ 55 1.250% * 0.0136% (0.25 1.0 1.00 0.02 0.02) = 0.014% HG LEU 74 - HB VAL 13 1.250% * 0.0135% (0.25 1.0 1.00 0.02 0.02) = 0.013% HG2 LYS+ 117 - HB3 LYS+ 55 1.250% * 0.0131% (0.24 1.0 1.00 0.02 0.02) = 0.013% QD1 ILE 29 - HB3 LYS+ 55 1.250% * 0.0125% (0.23 1.0 1.00 0.02 0.02) = 0.012% HG3 LYS+ 117 - HB3 LYS+ 55 1.250% * 0.0116% (0.22 1.0 1.00 0.02 0.02) = 0.012% QD2 LEU 17 - HB VAL 122 1.250% * 0.0113% (0.21 1.0 1.00 0.02 0.02) = 0.011% QD1 LEU 90 - HB VAL 122 1.250% * 0.0113% (0.21 1.0 1.00 0.02 0.02) = 0.011% QG1 VAL 13 - HB3 LYS+ 55 1.250% * 0.0111% (0.21 1.0 1.00 0.02 0.02) = 0.011% T QG1 VAL 94 - HB VAL 105 1.250% * 0.0110% (0.02 1.0 10.00 0.02 0.39) = 0.011% QD1 LEU 90 - HB VAL 13 1.250% * 0.0105% (0.19 1.0 1.00 0.02 0.02) = 0.010% QD2 LEU 17 - HB VAL 13 1.250% * 0.0105% (0.19 1.0 1.00 0.02 0.02) = 0.010% QG2 ILE 100 - HB VAL 122 1.250% * 0.0102% (0.19 1.0 1.00 0.02 0.02) = 0.010% HB ILE 101 - HB3 LYS+ 55 1.250% * 0.0095% (0.18 1.0 1.00 0.02 0.02) = 0.010% QG2 ILE 100 - HB VAL 13 1.250% * 0.0094% (0.18 1.0 1.00 0.02 0.02) = 0.009% HG2 LYS+ 113 - HB3 LYS+ 55 1.250% * 0.0084% (0.16 1.0 1.00 0.02 0.02) = 0.008% QD2 LEU 90 - HB VAL 122 1.250% * 0.0082% (0.15 1.0 1.00 0.02 0.02) = 0.008% QD2 LEU 90 - HB VAL 13 1.250% * 0.0075% (0.14 1.0 1.00 0.02 0.02) = 0.008% QG1 VAL 94 - HB3 LYS+ 55 1.250% * 0.0073% (0.14 1.0 1.00 0.02 0.02) = 0.007% HG2 LYS+ 113 - HD3 PRO 52 1.250% * 0.0071% (0.13 1.0 1.00 0.02 2.45) = 0.007% HG3 LYS+ 113 - HB3 LYS+ 55 1.250% * 0.0057% (0.11 1.0 1.00 0.02 0.02) = 0.006% HG3 LYS+ 111 - HB VAL 122 1.250% * 0.0057% (0.11 1.0 1.00 0.02 0.02) = 0.006% HG LEU 74 - HB3 LYS+ 55 1.250% * 0.0055% (0.10 1.0 1.00 0.02 0.02) = 0.006% HG3 LYS+ 111 - HB VAL 13 1.250% * 0.0052% (0.10 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 113 - HD3 PRO 52 1.250% * 0.0048% (0.09 1.0 1.00 0.02 2.45) = 0.005% QD2 LEU 17 - HB3 LYS+ 55 1.250% * 0.0043% (0.08 1.0 1.00 0.02 0.02) = 0.004% QD1 LEU 90 - HB3 LYS+ 55 1.250% * 0.0043% (0.08 1.0 1.00 0.02 0.02) = 0.004% QG2 ILE 100 - HB3 LYS+ 55 1.250% * 0.0039% (0.07 1.0 1.00 0.02 0.02) = 0.004% QD2 LEU 90 - HB3 LYS+ 55 1.250% * 0.0031% (0.06 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 111 - HB3 LYS+ 55 1.250% * 0.0021% (0.04 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 13 - HB VAL 105 1.250% * 0.0020% (0.04 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 100 - HB VAL 105 1.250% * 0.0020% (0.04 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - HB VAL 105 1.250% * 0.0020% (0.04 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 29 - HB VAL 105 1.250% * 0.0019% (0.03 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 117 - HB VAL 105 1.250% * 0.0017% (0.03 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 13 - HB VAL 105 1.250% * 0.0017% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB ILE 101 - HB VAL 105 1.250% * 0.0014% (0.03 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 113 - HB VAL 105 1.250% * 0.0013% (0.02 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 113 - HB VAL 105 1.250% * 0.0009% (0.02 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 17 - HB VAL 105 1.250% * 0.0006% (0.01 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 90 - HB VAL 105 1.250% * 0.0006% (0.01 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 100 - HB VAL 105 1.250% * 0.0006% (0.01 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 90 - HB VAL 105 1.250% * 0.0005% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 105 1.250% * 0.0003% (0.01 1.0 1.00 0.02 0.02) = 0.000% Peak 2028 (7.81, 2.13, 32.54 ppm): 14 chemical-shift based assignments, quality = 0.119, support = 2.97, residual support = 85.1: O HN VAL 87 - HB VAL 87 7.143% * 29.7273% (0.05 10.0 2.10 8.05) = 29.727% kept HE22 GLN 16 - HD3 PRO 52 7.143% * 16.0317% (0.13 1.0 3.97 258.54) = 16.032% kept HE21 GLN 16 - HD3 PRO 52 7.143% * 15.8205% (0.07 1.0 7.09 258.54) = 15.820% kept HN LYS+ 55 - HD3 PRO 52 7.143% * 12.3584% (0.26 1.0 1.50 1.11) = 12.358% kept HN ALA 93 - HD3 PRO 52 7.143% * 11.8816% (0.23 1.0 1.60 1.10) = 11.882% kept HN THR 46 - HD3 PRO 52 7.143% * 5.7443% (0.09 1.0 2.03 1.11) = 5.744% kept HN LYS+ 63 - HD3 PRO 52 7.143% * 4.4030% (0.11 1.0 1.29 0.02) = 4.403% kept HN VAL 87 - HD3 PRO 52 7.143% * 3.5688% (0.10 1.0 1.15 1.00) = 3.569% kept HE22 GLN 16 - HB VAL 87 7.143% * 0.2338% (0.06 1.0 0.12 0.02) = 0.234% HN LYS+ 55 - HB VAL 87 7.143% * 0.0785% (0.12 1.0 0.02 0.02) = 0.079% HN ALA 93 - HB VAL 87 7.143% * 0.0710% (0.11 1.0 0.02 0.02) = 0.071% HN LYS+ 63 - HB VAL 87 7.143% * 0.0326% (0.05 1.0 0.02 0.02) = 0.033% HN THR 46 - HB VAL 87 7.143% * 0.0270% (0.04 1.0 0.02 0.02) = 0.027% HE21 GLN 16 - HB VAL 87 7.143% * 0.0213% (0.03 1.0 0.02 0.02) = 0.021% Peak 2029 (7.82, 1.95, 32.67 ppm): 36 chemical-shift based assignments, quality = 0.727, support = 3.13, residual support = 20.7: O HN LYS+ 55 - HB3 LYS+ 55 2.778% * 84.6594% (0.83 10.0 3.31 12.06) = 84.659% kept HE22 GLN 16 - HB3 LYS+ 55 2.778% * 3.3226% (0.49 1.0 1.32 2.71) = 3.323% kept HE22 GLN 16 - HD3 PRO 52 2.778% * 2.1718% (0.11 1.0 3.97 258.54) = 2.172% kept HE21 GLN 16 - HB3 LYS+ 55 2.778% * 2.0072% (0.23 1.0 1.68 2.71) = 2.007% kept HE21 GLN 16 - HD3 PRO 52 2.778% * 1.8367% (0.05 1.0 7.09 258.54) = 1.837% kept HN LYS+ 55 - HD3 PRO 52 2.778% * 1.3778% (0.18 1.0 1.50 1.11) = 1.378% kept HN LYS+ 63 - HD3 PRO 52 2.778% * 1.0085% (0.15 1.0 1.29 0.02) = 1.008% kept HN ALA 93 - HD3 PRO 52 2.778% * 0.9242% (0.11 1.0 1.60 1.10) = 0.924% HN LYS+ 63 - HB3 LYS+ 55 2.778% * 0.8217% (0.70 1.0 0.23 0.02) = 0.822% HE22 GLN 16 - HB VAL 122 2.778% * 0.4255% (0.14 1.0 0.61 0.02) = 0.426% HE21 GLN 16 - HB2 PRO 116 2.778% * 0.3111% (0.09 1.0 0.70 0.02) = 0.311% HE22 GLN 16 - HB2 PRO 116 2.778% * 0.2452% (0.18 1.0 0.26 0.02) = 0.245% HN VAL 87 - HD3 PRO 52 2.778% * 0.1586% (0.03 1.0 1.15 1.00) = 0.159% HE22 GLN 16 - HB VAL 13 2.778% * 0.1569% (0.13 1.0 0.23 0.02) = 0.157% HE21 GLN 16 - HB3 PRO 35 2.778% * 0.1280% (0.03 1.0 0.83 0.02) = 0.128% HE21 GLN 16 - HB VAL 13 2.778% * 0.0976% (0.06 1.0 0.30 0.02) = 0.098% HN ALA 93 - HB3 LYS+ 55 2.778% * 0.0534% (0.52 1.0 0.02 0.02) = 0.053% HE22 GLN 16 - HB3 PRO 35 2.778% * 0.0416% (0.06 1.0 0.13 0.02) = 0.042% HN LYS+ 55 - HB2 PRO 116 2.778% * 0.0313% (0.31 1.0 0.02 0.02) = 0.031% HN LYS+ 63 - HB2 PRO 116 2.778% * 0.0267% (0.26 1.0 0.02 0.02) = 0.027% HN LYS+ 55 - HB VAL 122 2.778% * 0.0234% (0.23 1.0 0.02 0.02) = 0.023% HN LYS+ 55 - HB VAL 13 2.778% * 0.0229% (0.22 1.0 0.02 0.02) = 0.023% HN LYS+ 63 - HB VAL 122 2.778% * 0.0199% (0.19 1.0 0.02 0.02) = 0.020% HN ALA 93 - HB2 PRO 116 2.778% * 0.0198% (0.19 1.0 0.02 0.02) = 0.020% HN LYS+ 63 - HB VAL 13 2.778% * 0.0195% (0.19 1.0 0.02 0.02) = 0.020% HN ALA 93 - HB VAL 122 2.778% * 0.0148% (0.14 1.0 0.02 0.02) = 0.015% HN ALA 93 - HB VAL 13 2.778% * 0.0145% (0.14 1.0 0.02 0.02) = 0.014% HN VAL 87 - HB3 LYS+ 55 2.778% * 0.0128% (0.12 1.0 0.02 0.02) = 0.013% HN LYS+ 55 - HB3 PRO 35 2.778% * 0.0109% (0.11 1.0 0.02 0.02) = 0.011% HN LYS+ 63 - HB3 PRO 35 2.778% * 0.0093% (0.09 1.0 0.02 0.02) = 0.009% HN ALA 93 - HB3 PRO 35 2.778% * 0.0069% (0.07 1.0 0.02 0.02) = 0.007% HE21 GLN 16 - HB VAL 122 2.778% * 0.0066% (0.06 1.0 0.02 0.02) = 0.007% HN VAL 87 - HB2 PRO 116 2.778% * 0.0047% (0.05 1.0 0.02 0.02) = 0.005% HN VAL 87 - HB VAL 122 2.778% * 0.0035% (0.03 1.0 0.02 0.02) = 0.004% HN VAL 87 - HB VAL 13 2.778% * 0.0035% (0.03 1.0 0.02 0.02) = 0.003% HN VAL 87 - HB3 PRO 35 2.778% * 0.0016% (0.02 1.0 0.02 0.02) = 0.002% Peak 2030 (7.84, 1.79, 32.50 ppm): 30 chemical-shift based assignments, quality = 0.474, support = 2.03, residual support = 16.8: O HN LYS+ 63 - HB3 LYS+ 63 3.333% * 80.1905% (0.53 10.0 2.13 6.95) = 80.191% kept HE22 GLN 16 - HB3 LYS+ 63 3.333% * 3.3437% (0.41 1.0 1.08 0.02) = 3.344% kept HE22 GLN 16 - HB3 PRO 116 3.333% * 3.1599% (0.62 1.0 0.67 0.02) = 3.160% kept HE22 GLN 16 - HD3 PRO 52 3.333% * 2.6891% (0.09 1.0 3.97 258.54) = 2.689% kept HE22 GLN 16 - HB2 LYS+ 117 3.333% * 2.0379% (0.35 1.0 0.77 0.10) = 2.038% kept HE22 GLN 16 - HB3 LYS+ 117 3.333% * 1.9570% (0.33 1.0 0.77 0.10) = 1.957% kept HE21 GLN 16 - HD3 PRO 52 3.333% * 1.6453% (0.03 1.0 7.09 258.54) = 1.645% kept HN LYS+ 63 - HD3 PRO 52 3.333% * 1.1323% (0.12 1.0 1.29 0.02) = 1.132% kept HE21 GLN 16 - HB3 PRO 116 3.333% * 0.7569% (0.21 1.0 0.47 0.02) = 0.757% HE21 GLN 16 - HB3 LYS+ 63 3.333% * 0.7097% (0.14 1.0 0.67 0.02) = 0.710% HE21 GLN 16 - HB2 LYS+ 117 3.333% * 0.6149% (0.12 1.0 0.68 0.10) = 0.615% HE21 GLN 16 - HB3 LYS+ 117 3.333% * 0.5911% (0.11 1.0 0.68 0.10) = 0.591% HN LYS+ 55 - HD3 PRO 52 3.333% * 0.3123% (0.03 1.0 1.50 1.11) = 0.312% HN THR 38 - HD3 PRO 52 3.333% * 0.2448% (0.02 1.0 1.33 1.06) = 0.245% HN LYS+ 63 - HB3 PRO 116 3.333% * 0.1227% (0.81 1.0 0.02 0.02) = 0.123% HD22 ASN 89 - HB3 PRO 116 3.333% * 0.0715% (0.47 1.0 0.02 0.02) = 0.072% HN LYS+ 63 - HB2 LYS+ 117 3.333% * 0.0686% (0.45 1.0 0.02 0.02) = 0.069% HN LYS+ 63 - HB3 LYS+ 117 3.333% * 0.0659% (0.43 1.0 0.02 0.02) = 0.066% HD22 ASN 89 - HB3 LYS+ 63 3.333% * 0.0467% (0.31 1.0 0.02 0.02) = 0.047% HD22 ASN 89 - HB2 LYS+ 117 3.333% * 0.0400% (0.26 1.0 0.02 0.02) = 0.040% HD22 ASN 89 - HB3 LYS+ 117 3.333% * 0.0384% (0.25 1.0 0.02 0.02) = 0.038% HN LYS+ 55 - HB3 PRO 116 3.333% * 0.0291% (0.19 1.0 0.02 0.02) = 0.029% HN THR 38 - HB3 PRO 116 3.333% * 0.0257% (0.17 1.0 0.02 0.02) = 0.026% HN LYS+ 55 - HB3 LYS+ 63 3.333% * 0.0190% (0.12 1.0 0.02 0.02) = 0.019% HN THR 38 - HB3 LYS+ 63 3.333% * 0.0168% (0.11 1.0 0.02 0.02) = 0.017% HN LYS+ 55 - HB2 LYS+ 117 3.333% * 0.0162% (0.11 1.0 0.02 0.02) = 0.016% HN LYS+ 55 - HB3 LYS+ 117 3.333% * 0.0156% (0.10 1.0 0.02 0.02) = 0.016% HN THR 38 - HB2 LYS+ 117 3.333% * 0.0144% (0.09 1.0 0.02 0.02) = 0.014% HN THR 38 - HB3 LYS+ 117 3.333% * 0.0138% (0.09 1.0 0.02 0.02) = 0.014% HD22 ASN 89 - HD3 PRO 52 3.333% * 0.0102% (0.07 1.0 0.02 0.12) = 0.010% Peak 2031 (4.16, 2.13, 32.58 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 2032 (4.09, 1.79, 32.47 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2033 (3.62, 1.89, 32.34 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.14) kept Peak 2034 (2.52, 2.11, 32.58 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.18) kept Peak 2035 (2.51, 2.01, 32.43 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 2039 (2.29, 2.29, 32.33 ppm): 3 diagonal assignments: HB2 PRO 86 - HB2 PRO 86 (0.93) kept HB3 PRO 86 - HB3 PRO 86 (0.20) kept HD3 PRO 52 - HD3 PRO 52 (0.17) kept Peak 2041 (2.28, 1.89, 32.29 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 2044 (2.08, 2.49, 32.54 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.17) kept Peak 2048 (1.97, 2.29, 32.33 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 2049 (1.96, 1.95, 32.51 ppm): 3 diagonal assignments: HB3 LYS+ 55 - HB3 LYS+ 55 (0.48) kept HB2 PRO 116 - HB2 PRO 116 (0.15) kept HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 2053 (1.81, 1.81, 32.63 ppm): 6 diagonal assignments: HB3 LYS+ 117 - HB3 LYS+ 117 (0.69) kept HB2 LYS+ 117 - HB2 LYS+ 117 (0.60) kept HB3 LYS+ 63 - HB3 LYS+ 63 (0.39) kept HB3 PRO 116 - HB3 PRO 116 (0.15) kept HB2 PRO 59 - HB2 PRO 59 (0.08) kept HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2054 (1.79, 1.95, 32.54 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2055 (1.56, 1.96, 32.49 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2056 (1.44, 1.44, 32.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2057 (1.44, 1.95, 32.55 ppm): 40 chemical-shift based assignments, quality = 0.362, support = 1.72, residual support = 17.7: O HG3 LYS+ 55 - HB3 LYS+ 55 2.500% * 37.8708% (0.72 10.0 1.00 1.00 12.06) = 37.871% kept T HG LEU 90 - HD3 PRO 52 2.500% * 20.3433% (0.19 1.0 10.00 2.09 8.95) = 20.343% kept T HG3 LYS+ 55 - HD3 PRO 52 2.500% * 11.2724% (0.17 1.0 10.00 1.23 1.11) = 11.272% kept T HG3 LYS+ 108 - HD3 PRO 52 2.500% * 9.0279% (0.11 1.0 10.00 1.56 8.68) = 9.028% kept T HG LEU 74 - HD3 PRO 52 2.500% * 6.8098% (0.06 1.0 10.00 7.11 147.26) = 6.810% kept T HD3 LYS+ 113 - HD3 PRO 52 2.500% * 6.1762% (0.17 1.0 10.00 0.70 2.45) = 6.176% kept T QB ALA 37 - HD3 PRO 52 2.500% * 2.6106% (0.04 1.0 10.00 1.29 2.90) = 2.611% kept HB3 LYS+ 60 - HD3 PRO 52 2.500% * 2.3519% (0.19 1.0 1.00 2.31 6.52) = 2.352% kept T QG2 THR 38 - HD3 PRO 52 2.500% * 1.9757% (0.04 1.0 10.00 0.98 1.06) = 1.976% kept HD3 LYS+ 44 - HD3 PRO 52 2.500% * 0.4937% (0.11 1.0 1.00 0.86 1.28) = 0.494% QB ALA 42 - HD3 PRO 52 2.500% * 0.2771% (0.03 1.0 1.00 1.76 3.46) = 0.277% HG LEU 90 - HB3 LYS+ 55 2.500% * 0.0843% (0.80 1.0 1.00 0.02 0.02) = 0.084% HB3 LYS+ 60 - HB3 LYS+ 55 2.500% * 0.0843% (0.80 1.0 1.00 0.02 0.02) = 0.084% HD3 LYS+ 113 - HB3 LYS+ 55 2.500% * 0.0733% (0.70 1.0 1.00 0.02 0.02) = 0.073% HG LEU 90 - HB2 PRO 116 2.500% * 0.0569% (0.54 1.0 1.00 0.02 0.27) = 0.057% HB3 LYS+ 60 - HB2 PRO 116 2.500% * 0.0569% (0.54 1.0 1.00 0.02 0.02) = 0.057% HG3 LYS+ 55 - HB2 PRO 116 2.500% * 0.0512% (0.49 1.0 1.00 0.02 0.02) = 0.051% HD3 LYS+ 113 - HB2 PRO 116 2.500% * 0.0495% (0.47 1.0 1.00 0.02 0.02) = 0.049% HD3 LYS+ 44 - HB3 LYS+ 55 2.500% * 0.0478% (0.45 1.0 1.00 0.02 0.02) = 0.048% HG3 LYS+ 108 - HB3 LYS+ 55 2.500% * 0.0478% (0.45 1.0 1.00 0.02 0.02) = 0.048% HG3 LYS+ 108 - HB2 PRO 116 2.500% * 0.0323% (0.31 1.0 1.00 0.02 0.02) = 0.032% HD3 LYS+ 44 - HB2 PRO 116 2.500% * 0.0323% (0.31 1.0 1.00 0.02 0.02) = 0.032% HG LEU 74 - HB3 LYS+ 55 2.500% * 0.0282% (0.27 1.0 1.00 0.02 0.02) = 0.028% HG LEU 74 - HB3 PRO 35 2.500% * 0.0239% (0.01 1.0 1.00 0.31 0.02) = 0.024% HG LEU 74 - HB2 PRO 116 2.500% * 0.0191% (0.18 1.0 1.00 0.02 0.02) = 0.019% QB ALA 37 - HB3 LYS+ 55 2.500% * 0.0167% (0.16 1.0 1.00 0.02 0.02) = 0.017% QG2 THR 38 - HB3 LYS+ 55 2.500% * 0.0167% (0.16 1.0 1.00 0.02 0.02) = 0.017% QB ALA 42 - HB3 LYS+ 55 2.500% * 0.0130% (0.12 1.0 1.00 0.02 0.02) = 0.013% QG2 THR 38 - HB2 PRO 116 2.500% * 0.0113% (0.11 1.0 1.00 0.02 0.02) = 0.011% QB ALA 37 - HB2 PRO 116 2.500% * 0.0113% (0.11 1.0 1.00 0.02 0.02) = 0.011% QB ALA 42 - HB2 PRO 116 2.500% * 0.0088% (0.08 1.0 1.00 0.02 0.30) = 0.009% HG LEU 90 - HB3 PRO 35 2.500% * 0.0046% (0.04 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 60 - HB3 PRO 35 2.500% * 0.0046% (0.04 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 55 - HB3 PRO 35 2.500% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 113 - HB3 PRO 35 2.500% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 44 - HB3 PRO 35 2.500% * 0.0026% (0.02 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 108 - HB3 PRO 35 2.500% * 0.0026% (0.02 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 38 - HB3 PRO 35 2.500% * 0.0009% (0.01 1.0 1.00 0.02 0.02) = 0.001% QB ALA 37 - HB3 PRO 35 2.500% * 0.0009% (0.01 1.0 1.00 0.02 0.02) = 0.001% QB ALA 42 - HB3 PRO 35 2.500% * 0.0007% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 2058 (1.37, 1.95, 32.55 ppm): 33 chemical-shift based assignments, quality = 0.184, support = 3.62, residual support = 44.4: HB3 LYS+ 20 - HD3 PRO 52 3.030% * 14.0052% (0.18 4.60 48.41) = 14.005% kept HG LEU 74 - HD3 PRO 52 3.030% * 12.1492% (0.10 7.11 147.26) = 12.149% kept HG13 ILE 19 - HD3 PRO 52 3.030% * 11.3695% (0.15 4.51 55.16) = 11.370% kept QG2 THR 39 - HB2 PRO 116 3.030% * 9.7682% (0.42 1.36 0.63) = 9.768% kept HB2 LYS+ 20 - HD3 PRO 52 3.030% * 9.3506% (0.12 4.38 48.41) = 9.351% kept HG3 LYS+ 20 - HD3 PRO 52 3.030% * 6.8545% (0.09 4.27 48.41) = 6.854% kept HG3 ARG+ 22 - HD3 PRO 52 3.030% * 6.6657% (0.15 2.52 3.94) = 6.666% kept HB2 LYS+ 120 - HD3 PRO 52 3.030% * 5.1005% (0.13 2.25 9.87) = 5.100% kept QB ALA 91 - HD3 PRO 52 3.030% * 4.7072% (0.18 1.51 4.93) = 4.707% kept HB2 LEU 17 - HD3 PRO 52 3.030% * 4.4098% (0.05 5.36 73.75) = 4.410% kept HB3 LYS+ 20 - HB2 PRO 116 3.030% * 3.5905% (0.53 0.39 0.10) = 3.591% kept HB2 LYS+ 20 - HB2 PRO 116 3.030% * 3.2103% (0.37 0.50 0.10) = 3.210% kept HD3 LYS+ 20 - HD3 PRO 52 3.030% * 2.7205% (0.03 4.71 48.41) = 2.720% kept HG13 ILE 19 - HB2 PRO 116 3.030% * 2.1329% (0.44 0.28 0.02) = 2.133% kept QG2 THR 39 - HD3 PRO 52 3.030% * 1.3034% (0.14 0.54 0.82) = 1.303% kept QB ALA 91 - HB3 LYS+ 55 3.030% * 0.2594% (0.76 0.02 0.02) = 0.259% HB3 LYS+ 20 - HB3 LYS+ 55 3.030% * 0.2531% (0.74 0.02 0.02) = 0.253% HG3 ARG+ 22 - HB3 LYS+ 55 3.030% * 0.2196% (0.64 0.02 0.02) = 0.220% HG13 ILE 19 - HB3 LYS+ 55 3.030% * 0.2096% (0.61 0.02 1.14) = 0.210% QG2 THR 39 - HB3 LYS+ 55 3.030% * 0.1991% (0.58 0.02 0.02) = 0.199% HB2 LYS+ 120 - HB3 LYS+ 55 3.030% * 0.1884% (0.55 0.02 0.02) = 0.188% QB ALA 91 - HB2 PRO 116 3.030% * 0.1870% (0.55 0.02 0.02) = 0.187% HB2 LYS+ 20 - HB3 LYS+ 55 3.030% * 0.1774% (0.52 0.02 0.02) = 0.177% HG3 ARG+ 22 - HB2 PRO 116 3.030% * 0.1583% (0.46 0.02 0.02) = 0.158% HG LEU 74 - HB3 LYS+ 55 3.030% * 0.1419% (0.42 0.02 0.02) = 0.142% HB2 LYS+ 120 - HB2 PRO 116 3.030% * 0.1358% (0.40 0.02 0.02) = 0.136% HG3 LYS+ 20 - HB3 LYS+ 55 3.030% * 0.1335% (0.39 0.02 0.02) = 0.133% HG LEU 74 - HB2 PRO 116 3.030% * 0.1023% (0.30 0.02 0.02) = 0.102% HG3 LYS+ 20 - HB2 PRO 116 3.030% * 0.0962% (0.28 0.02 0.10) = 0.096% HB2 LEU 17 - HB3 LYS+ 55 3.030% * 0.0684% (0.20 0.02 0.02) = 0.068% HB2 LEU 17 - HB2 PRO 116 3.030% * 0.0493% (0.14 0.02 0.02) = 0.049% HD3 LYS+ 20 - HB3 LYS+ 55 3.030% * 0.0480% (0.14 0.02 0.02) = 0.048% HD3 LYS+ 20 - HB2 PRO 116 3.030% * 0.0346% (0.10 0.02 0.10) = 0.035% Peak 2059 (1.15, 1.90, 32.60 ppm): 32 chemical-shift based assignments, quality = 0.15, support = 4.27, residual support = 77.8: HG LEU 74 - HD3 PRO 52 3.125% * 40.5230% (0.18 7.11 147.26) = 40.523% kept HB2 LEU 74 - HD3 PRO 52 3.125% * 9.9693% (0.07 4.63 147.26) = 9.969% kept HG3 PRO 59 - HD3 PRO 52 3.125% * 9.5688% (0.15 2.00 3.31) = 9.569% kept QB ALA 33 - HD3 PRO 52 3.125% * 9.1003% (0.07 4.22 17.10) = 9.100% kept HG3 LYS+ 32 - HB3 MET 118 3.125% * 5.5893% (0.39 0.45 0.02) = 5.589% kept HB3 LYS+ 66 - HD3 PRO 52 3.125% * 5.3312% (0.06 2.72 11.36) = 5.331% kept HG3 LYS+ 32 - HD3 PRO 52 3.125% * 5.1391% (0.07 2.18 15.09) = 5.139% kept QB ALA 33 - HB3 MET 118 3.125% * 3.8929% (0.35 0.34 0.02) = 3.893% kept HD3 LYS+ 111 - HD3 PRO 52 3.125% * 3.3913% (0.15 0.71 0.15) = 3.391% kept QG2 THR 106 - HD3 PRO 52 3.125% * 2.8279% (0.09 1.01 5.35) = 2.828% kept HG LEU 74 - HB3 PRO 35 3.125% * 1.3075% (0.13 0.31 0.02) = 1.307% kept HG LEU 74 - HB3 MET 118 3.125% * 0.6002% (0.93 0.02 0.02) = 0.600% HD3 LYS+ 111 - HB3 MET 118 3.125% * 0.5052% (0.78 0.02 0.02) = 0.505% HG3 PRO 59 - HB3 MET 118 3.125% * 0.5052% (0.78 0.02 0.02) = 0.505% QG2 THR 106 - HB3 MET 118 3.125% * 0.2944% (0.46 0.02 0.02) = 0.294% HB2 LEU 74 - HB3 MET 118 3.125% * 0.2270% (0.35 0.02 0.02) = 0.227% HB3 LYS+ 66 - HB3 MET 118 3.125% * 0.2063% (0.32 0.02 0.02) = 0.206% HG LEU 74 - HB2 PRO 116 3.125% * 0.1518% (0.24 0.02 0.02) = 0.152% HD3 LYS+ 111 - HB2 PRO 116 3.125% * 0.1278% (0.20 0.02 0.02) = 0.128% HG3 PRO 59 - HB2 PRO 116 3.125% * 0.1278% (0.20 0.02 0.02) = 0.128% QG2 THR 106 - HB2 PRO 116 3.125% * 0.0744% (0.12 0.02 0.02) = 0.074% HD3 LYS+ 111 - HB3 PRO 35 3.125% * 0.0707% (0.11 0.02 0.02) = 0.071% HG3 PRO 59 - HB3 PRO 35 3.125% * 0.0707% (0.11 0.02 0.02) = 0.071% HG3 LYS+ 32 - HB2 PRO 116 3.125% * 0.0629% (0.10 0.02 0.02) = 0.063% QB ALA 33 - HB2 PRO 116 3.125% * 0.0574% (0.09 0.02 0.02) = 0.057% HB2 LEU 74 - HB2 PRO 116 3.125% * 0.0574% (0.09 0.02 0.02) = 0.057% HB3 LYS+ 66 - HB2 PRO 116 3.125% * 0.0522% (0.08 0.02 0.02) = 0.052% QG2 THR 106 - HB3 PRO 35 3.125% * 0.0412% (0.06 0.02 0.02) = 0.041% HG3 LYS+ 32 - HB3 PRO 35 3.125% * 0.0348% (0.05 0.02 0.02) = 0.035% QB ALA 33 - HB3 PRO 35 3.125% * 0.0318% (0.05 0.02 0.02) = 0.032% HB2 LEU 74 - HB3 PRO 35 3.125% * 0.0318% (0.05 0.02 0.02) = 0.032% HB3 LYS+ 66 - HB3 PRO 35 3.125% * 0.0289% (0.04 0.02 0.02) = 0.029% Peak 2060 (0.92, 2.13, 32.57 ppm): 36 chemical-shift based assignments, quality = 0.155, support = 3.41, residual support = 41.0: O QG2 VAL 87 - HB VAL 87 2.778% * 16.7960% (0.07 10.0 2.02 8.05) = 16.796% kept HG LEU 74 - HD3 PRO 52 2.778% * 13.6754% (0.16 1.0 7.11 147.26) = 13.675% kept QD1 LEU 17 - HD3 PRO 52 2.778% * 12.4614% (0.20 1.0 5.32 73.75) = 12.461% kept QG2 VAL 73 - HD3 PRO 52 2.778% * 8.6795% (0.26 1.0 2.89 10.98) = 8.679% kept QG1 VAL 105 - HD3 PRO 52 2.778% * 6.2034% (0.19 1.0 2.79 15.14) = 6.203% kept HD3 LYS+ 120 - HD3 PRO 52 2.778% * 6.0941% (0.26 1.0 2.03 9.87) = 6.094% kept QG2 VAL 99 - HD3 PRO 52 2.778% * 5.6306% (0.26 1.0 1.85 3.23) = 5.631% kept HG13 ILE 68 - HD3 PRO 52 2.778% * 5.3802% (0.13 1.0 3.60 49.85) = 5.380% kept QD1 LEU 67 - HD3 PRO 52 2.778% * 4.0203% (0.11 1.0 3.19 17.22) = 4.020% kept HG12 ILE 29 - HD3 PRO 52 2.778% * 3.7797% (0.11 1.0 3.00 34.15) = 3.780% kept QG2 VAL 105 - HD3 PRO 52 2.778% * 2.7558% (0.08 1.0 2.91 15.14) = 2.756% kept QG2 ILE 29 - HD3 PRO 52 2.778% * 2.5239% (0.08 1.0 2.67 34.15) = 2.524% kept HG12 ILE 68 - HD3 PRO 52 2.778% * 2.4681% (0.08 1.0 2.61 49.85) = 2.468% kept HG2 LYS+ 78 - HD3 PRO 52 2.778% * 2.3096% (0.13 1.0 1.55 2.50) = 2.310% kept QG1 VAL 47 - HD3 PRO 52 2.778% * 2.1614% (0.09 1.0 2.07 4.29) = 2.161% kept QG2 VAL 62 - HD3 PRO 52 2.778% * 1.5348% (0.10 1.0 1.33 9.00) = 1.535% kept QD1 ILE 100 - HD3 PRO 52 2.778% * 1.3751% (0.07 1.0 1.72 10.33) = 1.375% kept QG2 VAL 87 - HD3 PRO 52 2.778% * 1.1559% (0.12 1.0 0.84 1.00) = 1.156% kept HG3 LYS+ 63 - HD3 PRO 52 2.778% * 0.5342% (0.06 1.0 0.78 0.02) = 0.534% HG LEU 74 - HB VAL 87 2.778% * 0.1473% (0.10 1.0 0.13 0.02) = 0.147% QG2 VAL 99 - HB VAL 87 2.778% * 0.0371% (0.16 1.0 0.02 0.02) = 0.037% HD3 LYS+ 120 - HB VAL 87 2.778% * 0.0367% (0.16 1.0 0.02 0.02) = 0.037% QG2 VAL 73 - HB VAL 87 2.778% * 0.0367% (0.16 1.0 0.02 0.02) = 0.037% QD1 LEU 17 - HB VAL 87 2.778% * 0.0286% (0.12 1.0 0.02 0.02) = 0.029% QG1 VAL 105 - HB VAL 87 2.778% * 0.0272% (0.12 1.0 0.02 0.02) = 0.027% HG13 ILE 68 - HB VAL 87 2.778% * 0.0182% (0.08 1.0 0.02 0.02) = 0.018% HG2 LYS+ 78 - HB VAL 87 2.778% * 0.0182% (0.08 1.0 0.02 0.02) = 0.018% HG12 ILE 29 - HB VAL 87 2.778% * 0.0154% (0.07 1.0 0.02 0.02) = 0.015% QD1 LEU 67 - HB VAL 87 2.778% * 0.0154% (0.07 1.0 0.02 0.02) = 0.015% QG2 VAL 62 - HB VAL 87 2.778% * 0.0141% (0.06 1.0 0.02 0.02) = 0.014% QG1 VAL 47 - HB VAL 87 2.778% * 0.0128% (0.05 1.0 0.02 0.02) = 0.013% HG12 ILE 68 - HB VAL 87 2.778% * 0.0116% (0.05 1.0 0.02 0.02) = 0.012% QG2 ILE 29 - HB VAL 87 2.778% * 0.0116% (0.05 1.0 0.02 0.02) = 0.012% QG2 VAL 105 - HB VAL 87 2.778% * 0.0116% (0.05 1.0 0.02 0.02) = 0.012% QD1 ILE 100 - HB VAL 87 2.778% * 0.0098% (0.04 1.0 0.02 0.02) = 0.010% HG3 LYS+ 63 - HB VAL 87 2.778% * 0.0083% (0.04 1.0 0.02 0.02) = 0.008% 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): 16 chemical-shift based assignments, quality = 0.134, support = 3.08, residual support = 17.1: O HN VAL 62 - HB VAL 62 6.250% * 57.8085% (0.11 10.0 3.18 21.87) = 57.809% kept HN THR 95 - HD3 PRO 52 6.250% * 16.0246% (0.17 1.0 3.65 12.75) = 16.025% kept HN PHE 34 - HD3 PRO 52 6.250% * 14.1818% (0.17 1.0 3.23 9.66) = 14.182% kept HN VAL 62 - HD3 PRO 52 6.250% * 5.7976% (0.13 1.0 1.70 9.00) = 5.798% kept HN SER 69 - HD3 PRO 52 6.250% * 5.7372% (0.13 1.0 1.80 9.22) = 5.737% kept HN THR 95 - HB VAL 62 6.250% * 0.0746% (0.15 1.0 0.02 0.02) = 0.075% HN PHE 34 - HB VAL 62 6.250% * 0.0746% (0.15 1.0 0.02 0.02) = 0.075% HN SER 69 - HB VAL 62 6.250% * 0.0542% (0.11 1.0 0.02 0.02) = 0.054% HN THR 95 - HB2 PRO 112 6.250% * 0.0385% (0.08 1.0 0.02 0.02) = 0.038% HN PHE 34 - HB2 PRO 112 6.250% * 0.0385% (0.08 1.0 0.02 0.02) = 0.038% HN PHE 34 - HB3 PRO 112 6.250% * 0.0320% (0.06 1.0 0.02 0.02) = 0.032% HN THR 95 - HB3 PRO 112 6.250% * 0.0320% (0.06 1.0 0.02 0.02) = 0.032% HN VAL 62 - HB2 PRO 112 6.250% * 0.0298% (0.06 1.0 0.02 0.02) = 0.030% HN SER 69 - HB2 PRO 112 6.250% * 0.0280% (0.06 1.0 0.02 0.02) = 0.028% HN VAL 62 - HB3 PRO 112 6.250% * 0.0248% (0.05 1.0 0.02 0.02) = 0.025% HN SER 69 - HB3 PRO 112 6.250% * 0.0232% (0.05 1.0 0.02 0.02) = 0.023% Peak 2063 (8.60, 2.27, 32.03 ppm): 8 chemical-shift based assignments, quality = 0.231, support = 4.29, residual support = 33.5: HN LYS+ 20 - HD3 PRO 52 12.500% * 64.8686% (0.27 5.56 48.41) = 64.869% kept HN VAL 73 - HD3 PRO 52 12.500% * 16.4493% (0.13 2.84 10.98) = 16.449% kept HN VAL 80 - HD3 PRO 52 12.500% * 9.1570% (0.18 1.19 2.16) = 9.157% kept HN THR 39 - HD3 PRO 52 12.500% * 9.1524% (0.18 1.19 0.82) = 9.152% kept HN LYS+ 20 - HB2 PRO 86 12.500% * 0.1323% (0.15 0.02 0.02) = 0.132% HN VAL 80 - HB2 PRO 86 12.500% * 0.0873% (0.10 0.02 0.02) = 0.087% HN THR 39 - HB2 PRO 86 12.500% * 0.0873% (0.10 0.02 0.02) = 0.087% HN VAL 73 - HB2 PRO 86 12.500% * 0.0657% (0.08 0.02 0.02) = 0.066% Peak 2064 (4.47, 1.97, 32.15 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2065 (4.46, 2.32, 32.18 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 2066 (4.39, 2.18, 32.14 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 2067 (4.39, 1.84, 32.20 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2068 (3.86, 2.32, 32.16 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.22) kept Peak 2069 (3.86, 1.97, 32.17 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 2070 (3.76, 2.18, 32.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.20) kept Peak 2071 (3.62, 1.85, 32.26 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 2072 (3.44, 2.06, 32.18 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.20) kept Peak 2080 (2.61, 2.61, 32.16 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.33) kept Peak 2084 (2.50, 2.49, 32.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.27) kept Peak 2089 (2.31, 1.95, 32.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 2095 (2.18, 1.84, 32.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2097 (1.89, 1.89, 32.31 ppm): 2 diagonal assignments: HB3 MET 118 - HB3 MET 118 (0.45) kept HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2098 (1.85, 2.18, 32.17 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2101 (0.92, 2.27, 32.00 ppm): 36 chemical-shift based assignments, quality = 0.18, support = 3.52, residual support = 43.6: HG LEU 74 - HD3 PRO 52 2.778% * 15.9742% (0.17 7.11 147.26) = 15.974% kept QG2 VAL 73 - HD3 PRO 52 2.778% * 10.4266% (0.27 2.89 10.98) = 10.427% kept QD1 LEU 17 - HD3 PRO 52 2.778% * 10.3058% (0.15 5.32 73.75) = 10.306% kept HG13 ILE 68 - HD3 PRO 52 2.778% * 9.6420% (0.20 3.60 49.85) = 9.642% kept QD1 LEU 67 - HD3 PRO 52 2.778% * 7.5996% (0.18 3.19 17.22) = 7.600% kept HD3 LYS+ 120 - HD3 PRO 52 2.778% * 7.3209% (0.27 2.03 9.87) = 7.321% kept QG2 VAL 99 - HD3 PRO 52 2.778% * 6.5860% (0.27 1.85 3.23) = 6.586% kept QG2 VAL 105 - HD3 PRO 52 2.778% * 5.6432% (0.15 2.91 15.14) = 5.643% kept QG1 VAL 105 - HD3 PRO 52 2.778% * 4.9953% (0.13 2.79 15.14) = 4.995% kept QG1 VAL 47 - HD3 PRO 52 2.778% * 4.3096% (0.16 2.07 4.29) = 4.310% kept HG2 LYS+ 78 - HD3 PRO 52 2.778% * 4.1391% (0.20 1.55 2.50) = 4.139% kept HG12 ILE 29 - HD3 PRO 52 2.778% * 2.4589% (0.06 3.00 34.15) = 2.459% kept QG2 VAL 87 - HD3 PRO 52 2.778% * 2.1274% (0.19 0.84 1.00) = 2.127% kept QD1 ILE 100 - HD3 PRO 52 2.778% * 2.0422% (0.09 1.72 10.33) = 2.042% kept QG2 ILE 29 - HD3 PRO 52 2.778% * 1.5157% (0.04 2.67 34.15) = 1.516% kept HG12 ILE 68 - HD3 PRO 52 2.778% * 1.4822% (0.04 2.61 49.85) = 1.482% kept QG2 VAL 87 - HB2 PRO 86 2.778% * 1.3417% (0.12 0.86 4.47) = 1.342% kept QG2 VAL 62 - HD3 PRO 52 2.778% * 0.9722% (0.05 1.33 9.00) = 0.972% QG1 VAL 80 - HD3 PRO 52 2.778% * 0.7081% (0.05 0.97 2.16) = 0.708% HD3 LYS+ 120 - HB2 PRO 86 2.778% * 0.0447% (0.17 0.02 0.02) = 0.045% QG2 VAL 73 - HB2 PRO 86 2.778% * 0.0447% (0.17 0.02 0.02) = 0.045% QG2 VAL 99 - HB2 PRO 86 2.778% * 0.0440% (0.16 0.02 0.02) = 0.044% HG13 ILE 68 - HB2 PRO 86 2.778% * 0.0331% (0.12 0.02 0.02) = 0.033% HG2 LYS+ 78 - HB2 PRO 86 2.778% * 0.0331% (0.12 0.02 0.02) = 0.033% QD1 LEU 67 - HB2 PRO 86 2.778% * 0.0295% (0.11 0.02 0.02) = 0.029% HG LEU 74 - HB2 PRO 86 2.778% * 0.0278% (0.10 0.02 0.02) = 0.028% QG1 VAL 47 - HB2 PRO 86 2.778% * 0.0258% (0.10 0.02 0.02) = 0.026% QG2 VAL 105 - HB2 PRO 86 2.778% * 0.0240% (0.09 0.02 0.02) = 0.024% QD1 LEU 17 - HB2 PRO 86 2.778% * 0.0240% (0.09 0.02 0.02) = 0.024% QG1 VAL 105 - HB2 PRO 86 2.778% * 0.0222% (0.08 0.02 0.02) = 0.022% QD1 ILE 100 - HB2 PRO 86 2.778% * 0.0147% (0.05 0.02 0.02) = 0.015% HG12 ILE 29 - HB2 PRO 86 2.778% * 0.0101% (0.04 0.02 0.02) = 0.010% QG2 VAL 62 - HB2 PRO 86 2.778% * 0.0090% (0.03 0.02 0.02) = 0.009% QG1 VAL 80 - HB2 PRO 86 2.778% * 0.0090% (0.03 0.02 0.02) = 0.009% QG2 ILE 29 - HB2 PRO 86 2.778% * 0.0070% (0.03 0.02 0.02) = 0.007% HG12 ILE 68 - HB2 PRO 86 2.778% * 0.0070% (0.03 0.02 0.02) = 0.007% Peak 2102 (8.59, 1.96, 31.75 ppm): 4 chemical-shift based assignments, quality = 0.129, support = 3.96, residual support = 29.4: HN LYS+ 20 - HD3 PRO 52 25.000% * 55.0603% (0.14 5.56 48.41) = 55.060% kept HN VAL 73 - HD3 PRO 52 25.000% * 22.2649% (0.11 2.84 10.98) = 22.265% kept HN VAL 80 - HD3 PRO 52 25.000% * 11.3402% (0.13 1.19 2.16) = 11.340% kept HN THR 39 - HD3 PRO 52 25.000% * 11.3346% (0.13 1.19 0.82) = 11.335% kept Peak 2103 (7.42, 2.35, 31.82 ppm): 3 chemical-shift based assignments, quality = 0.282, support = 5.96, residual support = 202.9: HE21 GLN 16 - HD3 PRO 52 33.333% * 77.6659% (0.29 7.09 258.54) = 77.666% kept HN THR 61 - HD3 PRO 52 33.333% * 21.5029% (0.27 2.12 9.87) = 21.503% kept HN GLU- 64 - HD3 PRO 52 33.333% * 0.8312% (0.06 0.34 0.19) = 0.831% Peak 2104 (4.29, 2.24, 32.00 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 2105 (4.27, 2.36, 31.85 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.12) kept Peak 2107 (3.15, 2.91, 31.92 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.47) kept Peak 2108 (2.92, 3.15, 31.92 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.47) 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): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2113 (1.91, 1.62, 31.82 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2114 (1.62, 2.23, 31.94 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2115 (1.62, 1.61, 31.96 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2116 (1.46, 2.02, 31.93 ppm): 5 chemical-shift based assignments, quality = 0.078, support = 4.0, residual support = 57.0: T HG LEU 74 - HD3 PRO 52 20.000% * 34.0309% (0.05 10.00 7.11 147.26) = 34.031% kept T HG LEU 90 - HD3 PRO 52 20.000% * 34.0309% (0.05 10.00 2.09 8.95) = 34.031% kept HB3 LEU 67 - HD3 PRO 52 20.000% * 21.1978% (0.17 1.00 3.66 17.22) = 21.198% kept T QB ALA 70 - HD3 PRO 52 20.000% * 7.5901% (0.07 10.00 0.30 0.02) = 7.590% kept HB3 LYS+ 60 - HD3 PRO 52 20.000% * 3.1504% (0.04 1.00 2.31 6.52) = 3.150% kept Peak 2117 (0.94, 1.97, 31.80 ppm): 12 chemical-shift based assignments, quality = 0.13, support = 3.9, residual support = 56.6: QD1 LEU 17 - HD3 PRO 52 8.333% * 20.4029% (0.16 5.32 73.75) = 20.403% kept HG LEU 74 - HD3 PRO 52 8.333% * 18.5779% (0.11 7.11 147.26) = 18.578% kept HG12 ILE 29 - HD3 PRO 52 8.333% * 10.8338% (0.15 3.00 34.15) = 10.834% kept QG1 VAL 105 - HD3 PRO 52 8.333% * 10.8087% (0.16 2.79 15.14) = 10.809% kept QG2 ILE 29 - HD3 PRO 52 8.333% * 8.7191% (0.13 2.67 34.15) = 8.719% kept HG12 ILE 68 - HD3 PRO 52 8.333% * 8.5263% (0.13 2.61 49.85) = 8.526% kept QG2 VAL 73 - HD3 PRO 52 8.333% * 5.9470% (0.08 2.89 10.98) = 5.947% kept QG2 VAL 62 - HD3 PRO 52 8.333% * 4.6816% (0.14 1.33 9.00) = 4.682% kept HD3 LYS+ 120 - HD3 PRO 52 8.333% * 4.1756% (0.08 2.03 9.87) = 4.176% kept QG2 VAL 99 - HD3 PRO 52 8.333% * 4.1056% (0.09 1.85 3.23) = 4.106% kept HG3 LYS+ 63 - HD3 PRO 52 8.333% * 2.2244% (0.12 0.78 0.02) = 2.224% kept QD1 ILE 100 - HD3 PRO 52 8.333% * 0.9971% (0.02 1.72 10.33) = 0.997% Peak 2119 (7.34, 1.87, 31.57 ppm): 27 chemical-shift based assignments, quality = 0.155, support = 3.55, residual support = 49.3: O HN ARG+ 84 - HB3 ARG+ 84 3.704% * 51.5262% (0.17 10.0 3.24 15.76) = 51.526% kept HE21 GLN 16 - HD3 PRO 52 3.704% * 12.9633% (0.12 1.0 7.09 258.54) = 12.963% kept HE21 GLN 16 - HB3 GLN 16 3.704% * 10.0160% (0.15 1.0 4.41 35.12) = 10.016% kept HZ2 TRP 51 - HD3 PRO 52 3.704% * 6.5329% (0.11 1.0 3.73 45.43) = 6.533% kept HZ PHE 34 - HD3 PRO 52 3.704% * 3.8340% (0.11 1.0 2.19 9.66) = 3.834% kept QE PHE 34 - HD3 PRO 52 3.704% * 3.1213% (0.11 1.0 1.78 9.66) = 3.121% kept QD PHE 34 - HD3 PRO 52 3.704% * 2.2235% (0.06 1.0 2.41 9.66) = 2.223% kept QE PHE 34 - HB3 ARG+ 84 3.704% * 2.2028% (0.46 1.0 0.32 0.02) = 2.203% kept HE21 GLN 16 - HB3 ARG+ 84 3.704% * 1.9406% (0.47 1.0 0.27 0.02) = 1.941% kept HN ARG+ 84 - HD3 PRO 52 3.704% * 1.3338% (0.04 1.0 2.06 11.22) = 1.334% kept HN VAL 47 - HD3 PRO 52 3.704% * 1.2468% (0.05 1.0 1.60 4.29) = 1.247% kept HE22 GLN 102 - HD3 PRO 52 3.704% * 1.1262% (0.03 1.0 2.66 8.09) = 1.126% kept HE ARG+ 53 - HD3 PRO 52 3.704% * 0.7738% (0.02 1.0 2.33 21.15) = 0.774% HZ2 TRP 51 - HB3 ARG+ 84 3.704% * 0.6159% (0.46 1.0 0.09 0.02) = 0.616% HZ PHE 34 - HB3 ARG+ 84 3.704% * 0.1394% (0.46 1.0 0.02 0.02) = 0.139% QD PHE 34 - HB3 ARG+ 84 3.704% * 0.0735% (0.24 1.0 0.02 0.02) = 0.074% HN VAL 47 - HB3 ARG+ 84 3.704% * 0.0621% (0.20 1.0 0.02 0.02) = 0.062% HZ PHE 34 - HB3 GLN 16 3.704% * 0.0436% (0.14 1.0 0.02 7.29) = 0.044% HZ2 TRP 51 - HB3 GLN 16 3.704% * 0.0436% (0.14 1.0 0.02 6.21) = 0.044% QE PHE 34 - HB3 GLN 16 3.704% * 0.0436% (0.14 1.0 0.02 7.29) = 0.044% HE22 GLN 102 - HB3 ARG+ 84 3.704% * 0.0336% (0.11 1.0 0.02 0.02) = 0.034% HE ARG+ 53 - HB3 ARG+ 84 3.704% * 0.0265% (0.09 1.0 0.02 0.02) = 0.026% QD PHE 34 - HB3 GLN 16 3.704% * 0.0230% (0.07 1.0 0.02 7.29) = 0.023% HN VAL 47 - HB3 GLN 16 3.704% * 0.0194% (0.06 1.0 0.02 6.91) = 0.019% HN ARG+ 84 - HB3 GLN 16 3.704% * 0.0161% (0.05 1.0 0.02 0.02) = 0.016% HE22 GLN 102 - HB3 GLN 16 3.704% * 0.0105% (0.03 1.0 0.02 0.11) = 0.011% HE ARG+ 53 - HB3 GLN 16 3.704% * 0.0083% (0.03 1.0 0.02 0.15) = 0.008% Peak 2120 (7.33, 1.77, 31.52 ppm): 14 chemical-shift based assignments, quality = 0.132, support = 3.5, residual support = 49.2: O HN ARG+ 84 - HB2 ARG+ 84 7.143% * 59.6083% (0.15 10.0 3.25 15.76) = 59.608% kept HE21 GLN 16 - HD3 PRO 52 7.143% * 13.5515% (0.10 1.0 7.09 258.54) = 13.551% kept HZ2 TRP 51 - HD3 PRO 52 7.143% * 7.4241% (0.10 1.0 3.73 45.43) = 7.424% kept HZ PHE 34 - HD3 PRO 52 7.143% * 4.3570% (0.10 1.0 2.19 9.66) = 4.357% kept QE PHE 34 - HD3 PRO 52 7.143% * 3.5471% (0.10 1.0 1.78 9.66) = 3.547% kept QD PHE 34 - HD3 PRO 52 7.143% * 3.2990% (0.07 1.0 2.41 9.66) = 3.299% kept HN ARG+ 84 - HD3 PRO 52 7.143% * 2.1629% (0.05 1.0 2.06 11.22) = 2.163% kept HN VAL 47 - HD3 PRO 52 7.143% * 1.9339% (0.06 1.0 1.60 4.29) = 1.934% kept QE PHE 34 - HB2 ARG+ 84 7.143% * 1.7858% (0.29 1.0 0.32 0.02) = 1.786% kept HE21 GLN 16 - HB2 ARG+ 84 7.143% * 1.4472% (0.27 1.0 0.27 0.02) = 1.447% kept HZ2 TRP 51 - HB2 ARG+ 84 7.143% * 0.6235% (0.29 1.0 0.11 0.02) = 0.624% HZ PHE 34 - HB2 ARG+ 84 7.143% * 0.1130% (0.29 1.0 0.02 0.02) = 0.113% QD PHE 34 - HB2 ARG+ 84 7.143% * 0.0778% (0.20 1.0 0.02 0.02) = 0.078% HN VAL 47 - HB2 ARG+ 84 7.143% * 0.0687% (0.17 1.0 0.02 0.02) = 0.069% Peak 2121 (4.79, 1.76, 31.40 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2124 (4.29, 1.77, 31.45 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2125 (4.27, 2.01, 31.57 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2127 (3.16, 3.15, 31.65 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.46) kept Peak 2128 (3.16, 1.77, 31.53 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 2129 (2.20, 1.77, 31.42 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2130 (2.05, 1.77, 31.43 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2132 (1.78, 2.01, 31.43 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2133 (1.12, 4.36, 72.96 ppm): 7 chemical-shift based assignments, quality = 0.218, support = 1.56, residual support = 10.5: O QG2 THR 61 - HB THR 61 14.286% * 91.5956% (0.21 10.0 1.66 11.40) = 91.596% kept HG LEU 74 - HB THR 61 14.286% * 5.7366% (0.34 1.0 0.63 0.28) = 5.737% kept QG2 THR 96 - HB THR 61 14.286% * 2.3146% (0.34 1.0 0.25 0.02) = 2.315% kept QB ALA 33 - HB THR 61 14.286% * 0.1322% (0.25 1.0 0.02 0.02) = 0.132% HG3 LYS+ 32 - HB THR 61 14.286% * 0.1250% (0.24 1.0 0.02 0.02) = 0.125% HD3 LYS+ 111 - HB THR 61 14.286% * 0.0506% (0.10 1.0 0.02 0.02) = 0.051% QG2 THR 79 - HB THR 61 14.286% * 0.0454% (0.09 1.0 0.02 0.02) = 0.045% Peak 2134 (0.96, 4.36, 72.99 ppm): 8 chemical-shift based assignments, quality = 0.227, support = 0.996, residual support = 5.58: QG2 VAL 62 - HB THR 61 12.500% * 53.3883% (0.21 1.44 10.18) = 53.388% kept HG LEU 74 - HB THR 61 12.500% * 30.1952% (0.27 0.63 0.28) = 30.195% kept HG3 LYS+ 63 - HB THR 61 12.500% * 13.4173% (0.28 0.27 0.48) = 13.417% kept HG12 ILE 68 - HB THR 61 12.500% * 0.8465% (0.23 0.02 0.02) = 0.847% QG2 ILE 29 - HB THR 61 12.500% * 0.8465% (0.23 0.02 0.02) = 0.847% HG12 ILE 29 - HB THR 61 12.500% * 0.6885% (0.19 0.02 0.02) = 0.688% QG1 VAL 105 - HB THR 61 12.500% * 0.3263% (0.09 0.02 0.02) = 0.326% QD1 LEU 17 - HB THR 61 12.500% * 0.2913% (0.08 0.02 0.02) = 0.291% Peak 2135 (0.83, 1.77, 31.44 ppm): 32 chemical-shift based assignments, quality = 0.0761, support = 3.36, residual support = 30.8: T QG1 VAL 13 - HD3 PRO 52 3.125% * 15.4625% (0.10 10.00 2.87 12.41) = 15.463% kept T QD1 ILE 29 - HD3 PRO 52 3.125% * 14.7575% (0.09 10.00 4.36 34.15) = 14.758% kept T QG1 VAL 94 - HD3 PRO 52 3.125% * 14.7575% (0.09 10.00 3.86 20.40) = 14.758% kept T QD1 ILE 100 - HD3 PRO 52 3.125% * 12.0141% (0.09 10.00 1.72 10.33) = 12.014% kept T QD2 LEU 17 - HD3 PRO 52 3.125% * 11.9224% (0.07 10.00 6.01 73.75) = 11.922% kept T QG2 VAL 13 - HD3 PRO 52 3.125% * 8.5247% (0.06 10.00 1.80 12.41) = 8.525% kept T QD2 LEU 67 - HD3 PRO 52 3.125% * 5.8551% (0.04 10.00 2.55 17.22) = 5.855% kept T HG LEU 74 - HD3 PRO 52 3.125% * 5.7385% (0.04 10.00 7.11 147.26) = 5.739% kept T QD2 LEU 90 - HD3 PRO 52 3.125% * 2.8933% (0.06 10.00 0.57 8.95) = 2.893% kept T HG3 LYS+ 117 - HD3 PRO 52 3.125% * 2.4880% (0.04 10.00 0.85 0.02) = 2.488% kept T HG2 LYS+ 117 - HD3 PRO 52 3.125% * 2.4332% (0.05 10.00 0.59 0.02) = 2.433% kept T HG3 LYS+ 111 - HD3 PRO 52 3.125% * 2.4211% (0.05 10.00 0.59 0.15) = 2.421% kept HB ILE 101 - HD3 PRO 52 3.125% * 0.4217% (0.02 1.00 2.17 15.01) = 0.422% QG1 VAL 13 - HB2 ARG+ 84 3.125% * 0.0268% (0.17 1.00 0.02 0.02) = 0.027% HG2 LYS+ 113 - HB2 ARG+ 84 3.125% * 0.0265% (0.17 1.00 0.02 0.02) = 0.026% QG1 VAL 94 - HB2 ARG+ 84 3.125% * 0.0256% (0.16 1.00 0.02 0.02) = 0.026% QD1 ILE 29 - HB2 ARG+ 84 3.125% * 0.0256% (0.16 1.00 0.02 0.02) = 0.026% QD1 ILE 100 - HB2 ARG+ 84 3.125% * 0.0242% (0.15 1.00 0.02 0.02) = 0.024% HG3 LYS+ 113 - HB2 ARG+ 84 3.125% * 0.0234% (0.15 1.00 0.02 0.02) = 0.023% QD2 LEU 17 - HB2 ARG+ 84 3.125% * 0.0207% (0.13 1.00 0.02 0.02) = 0.021% QD2 LEU 90 - HB2 ARG+ 84 3.125% * 0.0175% (0.11 1.00 0.02 0.14) = 0.017% QG2 VAL 13 - HB2 ARG+ 84 3.125% * 0.0164% (0.10 1.00 0.02 0.02) = 0.016% HG2 LYS+ 113 - HD3 PRO 52 3.125% * 0.0153% (0.10 1.00 0.02 2.45) = 0.015% HG3 LYS+ 111 - HB2 ARG+ 84 3.125% * 0.0142% (0.09 1.00 0.02 0.02) = 0.014% HG2 LYS+ 117 - HB2 ARG+ 84 3.125% * 0.0142% (0.09 1.00 0.02 0.02) = 0.014% HG3 LYS+ 113 - HD3 PRO 52 3.125% * 0.0135% (0.08 1.00 0.02 2.45) = 0.014% QD2 LEU 67 - HB2 ARG+ 84 3.125% * 0.0101% (0.06 1.00 0.02 0.12) = 0.010% HG3 LYS+ 117 - HB2 ARG+ 84 3.125% * 0.0101% (0.06 1.00 0.02 0.02) = 0.010% HG LEU 74 - HB2 ARG+ 84 3.125% * 0.0099% (0.06 1.00 0.02 0.17) = 0.010% HB ILE 101 - HB2 ARG+ 84 3.125% * 0.0067% (0.04 1.00 0.02 0.02) = 0.007% QB ALA 93 - HB2 ARG+ 84 3.125% * 0.0060% (0.04 1.00 0.02 0.02) = 0.006% QB ALA 93 - HD3 PRO 52 3.125% * 0.0035% (0.02 1.00 0.02 1.10) = 0.003% Peak 2136 (0.71, 2.02, 31.69 ppm): 14 chemical-shift based assignments, quality = 0.117, support = 3.21, residual support = 30.3: QG2 ILE 48 - HD3 PRO 52 7.143% * 15.7300% (0.16 3.57 18.33) = 15.730% kept HG LEU 67 - HD3 PRO 52 7.143% * 11.1939% (0.16 2.54 17.22) = 11.194% kept QD1 ILE 19 - HD3 PRO 52 7.143% * 10.8030% (0.08 4.64 55.16) = 10.803% kept QG2 ILE 101 - HD3 PRO 52 7.143% * 10.2652% (0.17 2.19 15.01) = 10.265% kept HB2 LEU 9 - HD3 PRO 52 7.143% * 9.9666% (0.16 2.20 18.97) = 9.967% kept HG2 PRO 59 - HD3 PRO 52 7.143% * 9.2791% (0.16 2.05 3.31) = 9.279% kept HG12 ILE 19 - HD3 PRO 52 7.143% * 8.5196% (0.06 4.75 55.16) = 8.520% kept QG2 VAL 94 - HD3 PRO 52 7.143% * 7.2231% (0.07 3.68 20.40) = 7.223% kept HG LEU 74 - HD3 PRO 52 7.143% * 4.6012% (0.02 7.11 147.26) = 4.601% kept QD1 ILE 68 - HD3 PRO 52 7.143% * 3.5197% (0.05 2.65 49.85) = 3.520% kept HG2 LYS+ 120 - HD3 PRO 52 7.143% * 3.1017% (0.07 1.58 9.87) = 3.102% kept QD2 LEU 9 - HD3 PRO 52 7.143% * 2.3062% (0.05 1.74 18.97) = 2.306% kept QG2 VAL 40 - HD3 PRO 52 7.143% * 1.8590% (0.08 0.80 0.02) = 1.859% kept QD1 LEU 9 - HD3 PRO 52 7.143% * 1.6318% (0.03 2.21 18.97) = 1.632% kept Peak 2137 (8.72, 2.49, 31.14 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 3.54, residual support = 15.9: O HN VAL 40 - HB VAL 40 16.667% * 88.4593% (0.36 10.0 3.77 16.93) = 88.459% kept HN ILE 101 - HD3 PRO 52 16.667% * 5.9389% (0.19 1.0 2.58 15.01) = 5.939% kept HN GLU- 56 - HD3 PRO 52 16.667% * 2.7714% (0.20 1.0 1.14 2.16) = 2.771% kept HN VAL 40 - HD3 PRO 52 16.667% * 1.9292% (0.15 1.0 1.02 0.02) = 1.929% kept HN ILE 101 - HB VAL 40 16.667% * 0.7877% (0.44 1.0 0.15 0.02) = 0.788% HN GLU- 56 - HB VAL 40 16.667% * 0.1135% (0.46 1.0 0.02 0.02) = 0.113% Peak 2138 (8.19, 1.72, 31.20 ppm): 18 chemical-shift based assignments, quality = 0.709, support = 1.66, residual support = 9.19: HN ALA 33 - HB2 GLN 16 5.556% * 44.3793% (0.97 2.15 14.39) = 44.379% kept HN ASN 119 - HB2 GLN 16 5.556% * 16.5010% (0.96 0.81 0.21) = 16.501% kept HN GLU- 45 - HB2 GLN 16 5.556% * 11.8423% (0.48 1.17 9.09) = 11.842% kept HN LYS+ 120 - HB2 GLN 16 5.556% * 7.4324% (0.67 0.52 0.15) = 7.432% kept HN ALA 33 - HD3 PRO 52 5.556% * 6.1150% (0.08 3.59 17.10) = 6.115% kept HN SER 41 - HB2 GLN 16 5.556% * 2.4172% (0.17 0.67 0.29) = 2.417% kept HN ASN 119 - HD3 PRO 52 5.556% * 1.9450% (0.08 1.16 1.80) = 1.945% kept HN VAL 105 - HD3 PRO 52 5.556% * 1.8274% (0.02 3.85 15.14) = 1.827% kept HN GLU- 45 - HD3 PRO 52 5.556% * 1.8209% (0.04 2.19 8.08) = 1.821% kept HN LYS+ 120 - HD3 PRO 52 5.556% * 1.6733% (0.06 1.43 9.87) = 1.673% kept HN VAL 94 - HD3 PRO 52 5.556% * 0.8655% (0.02 2.03 20.40) = 0.866% HN LYS+ 117 - HD3 PRO 52 5.556% * 0.7943% (0.07 0.52 0.02) = 0.794% HN ALA 11 - HB2 GLN 16 5.556% * 0.6805% (0.40 0.08 0.02) = 0.681% HN ALA 11 - HD3 PRO 52 5.556% * 0.5160% (0.03 0.73 1.59) = 0.516% HN VAL 94 - HB2 GLN 16 5.556% * 0.4216% (0.24 0.08 0.02) = 0.422% HN LYS+ 117 - HB2 GLN 16 5.556% * 0.3714% (0.88 0.02 0.10) = 0.371% HN SER 41 - HD3 PRO 52 5.556% * 0.2817% (0.01 0.94 0.80) = 0.282% HN VAL 105 - HB2 GLN 16 5.556% * 0.1151% (0.27 0.02 0.02) = 0.115% Peak 2140 (7.33, 2.15, 31.04 ppm): 14 chemical-shift based assignments, quality = 0.215, support = 3.46, residual support = 51.1: O HN VAL 47 - HB VAL 47 7.143% * 56.0544% (0.25 10.0 3.20 22.18) = 56.054% kept HE21 GLN 16 - HD3 PRO 52 7.143% * 12.9961% (0.16 1.0 7.09 258.54) = 12.996% kept HE21 GLN 16 - HB VAL 47 7.143% * 6.8374% (0.28 1.0 2.14 6.91) = 6.837% kept HZ2 TRP 51 - HD3 PRO 52 7.143% * 6.8003% (0.16 1.0 3.73 45.43) = 6.800% kept QD PHE 34 - HD3 PRO 52 7.143% * 4.1614% (0.15 1.0 2.41 9.66) = 4.161% kept HZ PHE 34 - HD3 PRO 52 7.143% * 3.9909% (0.16 1.0 2.19 9.66) = 3.991% kept QE PHE 34 - HD3 PRO 52 7.143% * 3.2491% (0.16 1.0 1.78 9.66) = 3.249% kept HN ARG+ 84 - HD3 PRO 52 7.143% * 3.0355% (0.13 1.0 2.06 11.22) = 3.035% kept HN VAL 47 - HD3 PRO 52 7.143% * 2.5731% (0.14 1.0 1.60 4.29) = 2.573% kept HZ2 TRP 51 - HB VAL 47 7.143% * 0.0635% (0.28 1.0 0.02 0.13) = 0.063% QE PHE 34 - HB VAL 47 7.143% * 0.0635% (0.28 1.0 0.02 0.02) = 0.063% HZ PHE 34 - HB VAL 47 7.143% * 0.0635% (0.28 1.0 0.02 0.02) = 0.063% QD PHE 34 - HB VAL 47 7.143% * 0.0602% (0.26 1.0 0.02 0.02) = 0.060% HN ARG+ 84 - HB VAL 47 7.143% * 0.0513% (0.23 1.0 0.02 0.02) = 0.051% Peak 2141 (4.71, 1.72, 31.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2142 (4.69, 1.89, 31.14 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2143 (4.26, 2.48, 31.16 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 2144 (2.21, 1.74, 31.32 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2145 (1.77, 1.76, 31.32 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2146 (1.75, 1.88, 31.12 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) 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): 20 chemical-shift based assignments, quality = 0.078, support = 2.32, residual support = 22.9: T HG LEU 9 - HD3 PRO 52 5.000% * 40.3936% (0.08 1.0 10.00 2.57 18.97) = 40.394% kept O T HG3 PRO 52 - HD3 PRO 52 5.000% * 11.4578% (0.02 10.0 10.00 2.12 3.87) = 11.458% kept T HG3 LYS+ 72 - HD3 PRO 52 5.000% * 10.4121% (0.06 1.0 10.00 0.74 0.02) = 10.412% kept T QG2 THR 24 - HD3 PRO 52 5.000% * 7.2171% (0.02 1.0 10.00 2.21 8.96) = 7.217% kept T HG LEU 74 - HD3 PRO 52 5.000% * 7.0264% (0.01 1.0 10.00 7.11 147.26) = 7.026% kept QG2 VAL 80 - HB2 GLN 16 5.000% * 4.6433% (0.34 1.0 1.00 0.56 8.35) = 4.643% kept HB3 LEU 23 - HB2 GLN 16 5.000% * 4.2800% (0.19 1.0 1.00 0.92 13.83) = 4.280% kept HG LEU 74 - HB2 GLN 16 5.000% * 3.1685% (0.07 1.0 1.00 1.80 12.10) = 3.169% kept HB3 LEU 23 - HD3 PRO 52 5.000% * 3.0079% (0.04 1.0 1.00 3.26 73.82) = 3.008% kept HG LEU 43 - HD3 PRO 52 5.000% * 2.5524% (0.08 1.0 1.00 1.31 1.02) = 2.552% kept QG2 THR 24 - HB2 GLN 16 5.000% * 1.8096% (0.08 1.0 1.00 1.00 2.43) = 1.810% kept QG2 VAL 80 - HD3 PRO 52 5.000% * 1.7010% (0.07 1.0 1.00 1.03 2.16) = 1.701% kept HD3 LYS+ 108 - HD3 PRO 52 5.000% * 1.4596% (0.06 1.0 1.00 1.10 8.68) = 1.460% kept HG LEU 9 - HB2 GLN 16 5.000% * 0.2024% (0.42 1.0 1.00 0.02 0.02) = 0.202% HG LEU 43 - HB2 GLN 16 5.000% * 0.1953% (0.41 1.0 1.00 0.02 2.65) = 0.195% HG3 LYS+ 72 - HB2 GLN 16 5.000% * 0.1418% (0.30 1.0 1.00 0.02 0.02) = 0.142% HD3 LYS+ 108 - HB2 GLN 16 5.000% * 0.1335% (0.28 1.0 1.00 0.02 0.38) = 0.134% HB2 LYS+ 72 - HB2 GLN 16 5.000% * 0.1169% (0.24 1.0 1.00 0.02 0.02) = 0.117% HG3 PRO 52 - HB2 GLN 16 5.000% * 0.0574% (0.12 1.0 1.00 0.02 258.54) = 0.057% HB2 LYS+ 72 - HD3 PRO 52 5.000% * 0.0233% (0.05 1.0 1.00 0.02 0.02) = 0.023% Peak 2149 (1.15, 1.72, 31.21 ppm): 18 chemical-shift based assignments, quality = 0.52, support = 2.94, residual support = 27.3: QB ALA 33 - HB2 GLN 16 5.556% * 32.7189% (0.49 3.92 14.39) = 32.719% kept HG LEU 74 - HB2 GLN 16 5.556% * 28.3868% (0.93 1.80 12.10) = 28.387% kept HG3 LYS+ 32 - HB2 GLN 16 5.556% * 11.0783% (0.53 1.23 10.54) = 11.078% kept HG LEU 74 - HD3 PRO 52 5.556% * 9.7792% (0.08 7.11 147.26) = 9.779% kept QB ALA 33 - HD3 PRO 52 5.556% * 3.0719% (0.04 4.22 17.10) = 3.072% kept HB2 LEU 74 - HB2 GLN 16 5.556% * 3.0579% (0.23 0.77 12.10) = 3.058% kept HG3 PRO 59 - HB2 GLN 16 5.556% * 2.6345% (0.64 0.24 0.75) = 2.635% kept HG3 PRO 59 - HD3 PRO 52 5.556% * 1.8949% (0.06 2.00 3.31) = 1.895% kept HG3 LYS+ 32 - HD3 PRO 52 5.556% * 1.7042% (0.05 2.18 15.09) = 1.704% kept HB2 LEU 74 - HD3 PRO 52 5.556% * 1.5949% (0.02 4.63 147.26) = 1.595% kept HD3 LYS+ 111 - HD3 PRO 52 5.556% * 0.9249% (0.08 0.71 0.15) = 0.925% HB3 LYS+ 66 - HD3 PRO 52 5.556% * 0.8379% (0.02 2.72 11.36) = 0.838% QG2 THR 96 - HB2 GLN 16 5.556% * 0.8216% (0.14 0.34 0.02) = 0.822% QG2 THR 106 - HD3 PRO 52 5.556% * 0.4772% (0.03 1.01 5.35) = 0.477% QG2 THR 106 - HB2 GLN 16 5.556% * 0.4165% (0.32 0.08 0.02) = 0.417% HD3 LYS+ 111 - HB2 GLN 16 5.556% * 0.2999% (0.89 0.02 0.02) = 0.300% QG2 THR 96 - HD3 PRO 52 5.556% * 0.2298% (0.01 1.08 1.62) = 0.230% HB3 LYS+ 66 - HB2 GLN 16 5.556% * 0.0706% (0.21 0.02 0.02) = 0.071% Peak 2150 (0.90, 2.48, 31.14 ppm): 34 chemical-shift based assignments, quality = 0.237, support = 2.76, residual support = 28.1: O QG1 VAL 40 - HB VAL 40 2.941% * 45.4678% (0.28 10.0 2.26 16.93) = 45.468% kept HG LEU 74 - HD3 PRO 52 2.941% * 8.9472% (0.15 1.0 7.11 147.26) = 8.947% kept HG13 ILE 68 - HD3 PRO 52 2.941% * 7.7653% (0.26 1.0 3.60 49.85) = 7.765% kept QD1 LEU 67 - HD3 PRO 52 2.941% * 7.0559% (0.27 1.0 3.19 17.22) = 7.056% kept QG2 VAL 105 - HD3 PRO 52 2.941% * 6.4854% (0.27 1.0 2.91 15.14) = 6.485% kept QG1 VAL 47 - HD3 PRO 52 2.941% * 4.6127% (0.27 1.0 2.07 4.29) = 4.613% kept HG2 LYS+ 78 - HD3 PRO 52 2.941% * 3.3334% (0.26 1.0 1.55 2.50) = 3.333% kept QG2 VAL 73 - HD3 PRO 52 2.941% * 2.8899% (0.12 1.0 2.89 10.98) = 2.890% kept HD3 LYS+ 120 - HD3 PRO 52 2.941% * 2.0291% (0.12 1.0 2.03 9.87) = 2.029% kept QD1 ILE 100 - HD3 PRO 52 2.941% * 1.9933% (0.14 1.0 1.72 10.33) = 1.993% kept QG2 VAL 87 - HD3 PRO 52 2.941% * 1.8396% (0.27 1.0 0.84 1.00) = 1.840% kept QG2 VAL 99 - HD3 PRO 52 2.941% * 1.7001% (0.11 1.0 1.85 3.23) = 1.700% kept QG1 VAL 80 - HD3 PRO 52 2.941% * 1.6570% (0.21 1.0 0.97 2.16) = 1.657% kept QG2 VAL 47 - HD3 PRO 52 2.941% * 1.6449% (0.11 1.0 1.79 4.29) = 1.645% kept QG2 VAL 125 - HD3 PRO 52 2.941% * 0.5755% (0.11 1.0 0.63 0.15) = 0.576% QG1 VAL 40 - HD3 PRO 52 2.941% * 0.4314% (0.10 1.0 0.51 0.02) = 0.431% HG LEU 74 - HB VAL 40 2.941% * 0.3136% (0.41 1.0 0.09 0.02) = 0.314% QG1 VAL 47 - HB VAL 40 2.941% * 0.1211% (0.73 1.0 0.02 0.02) = 0.121% QG2 VAL 105 - HB VAL 40 2.941% * 0.1209% (0.73 1.0 0.02 0.02) = 0.121% QD1 LEU 67 - HB VAL 40 2.941% * 0.1201% (0.73 1.0 0.02 0.02) = 0.120% QG2 VAL 87 - HB VAL 40 2.941% * 0.1187% (0.72 1.0 0.02 0.02) = 0.119% HG13 ILE 68 - HB VAL 40 2.941% * 0.1169% (0.71 1.0 0.02 0.02) = 0.117% HG2 LYS+ 78 - HB VAL 40 2.941% * 0.1169% (0.71 1.0 0.02 0.02) = 0.117% QG1 VAL 80 - HB VAL 40 2.941% * 0.0926% (0.56 1.0 0.02 0.02) = 0.093% QG1 VAL 122 - HB VAL 40 2.941% * 0.0735% (0.44 1.0 0.02 0.02) = 0.073% QD1 ILE 100 - HB VAL 40 2.941% * 0.0628% (0.38 1.0 0.02 0.02) = 0.063% QG2 VAL 73 - HB VAL 40 2.941% * 0.0543% (0.33 1.0 0.02 0.02) = 0.054% HD3 LYS+ 120 - HB VAL 40 2.941% * 0.0543% (0.33 1.0 0.02 0.02) = 0.054% QG2 VAL 125 - HB VAL 40 2.941% * 0.0498% (0.30 1.0 0.02 0.02) = 0.050% QG2 VAL 47 - HB VAL 40 2.941% * 0.0498% (0.30 1.0 0.02 0.02) = 0.050% QG2 VAL 99 - HB VAL 40 2.941% * 0.0498% (0.30 1.0 0.02 0.02) = 0.050% QG1 VAL 122 - HD3 PRO 52 2.941% * 0.0271% (0.16 1.0 0.02 0.02) = 0.027% QG2 VAL 122 - HB VAL 40 2.941% * 0.0212% (0.13 1.0 0.02 0.02) = 0.021% QG2 VAL 122 - HD3 PRO 52 2.941% * 0.0078% (0.05 1.0 0.02 0.02) = 0.008% Peak 2151 (0.73, 2.48, 31.15 ppm): 20 chemical-shift based assignments, quality = 0.491, support = 1.9, residual support = 18.9: O QG2 VAL 40 - HB VAL 40 5.000% * 64.4312% (0.56 10.0 1.78 16.93) = 64.431% kept QD1 LEU 9 - HB VAL 40 5.000% * 6.7524% (0.70 1.0 1.50 2.14) = 6.752% kept QD2 LEU 9 - HB VAL 40 5.000% * 4.7027% (0.68 1.0 1.08 2.14) = 4.703% kept QD1 ILE 68 - HD3 PRO 52 5.000% * 4.4613% (0.26 1.0 2.65 49.85) = 4.461% kept QD1 LEU 9 - HD3 PRO 52 5.000% * 3.8535% (0.27 1.0 2.21 18.97) = 3.854% kept HG3 LYS+ 66 - HD3 PRO 52 5.000% * 3.3410% (0.26 1.0 2.02 11.36) = 3.341% kept QD2 LEU 9 - HD3 PRO 52 5.000% * 2.9231% (0.26 1.0 1.74 18.97) = 2.923% kept HG2 LYS+ 120 - HD3 PRO 52 5.000% * 2.3898% (0.24 1.0 1.58 9.87) = 2.390% kept HG LEU 74 - HD3 PRO 52 5.000% * 2.1743% (0.05 1.0 7.11 147.26) = 2.174% kept QG2 ILE 48 - HD3 PRO 52 5.000% * 2.1226% (0.09 1.0 3.57 18.33) = 2.123% kept QG2 VAL 40 - HD3 PRO 52 5.000% * 1.1168% (0.22 1.0 0.80 0.02) = 1.117% kept QG2 ILE 101 - HD3 PRO 52 5.000% * 0.9536% (0.07 1.0 2.19 15.01) = 0.954% HG3 LYS+ 44 - HD3 PRO 52 5.000% * 0.3787% (0.07 1.0 0.87 1.28) = 0.379% QD1 ILE 68 - HB VAL 40 5.000% * 0.0871% (0.68 1.0 0.02 0.02) = 0.087% HG3 LYS+ 66 - HB VAL 40 5.000% * 0.0854% (0.66 1.0 0.02 0.02) = 0.085% HG2 LYS+ 120 - HB VAL 40 5.000% * 0.0783% (0.61 1.0 0.02 0.02) = 0.078% HG LEU 74 - HB VAL 40 5.000% * 0.0726% (0.12 1.0 0.09 0.02) = 0.073% QG2 ILE 48 - HB VAL 40 5.000% * 0.0308% (0.24 1.0 0.02 0.02) = 0.031% QG2 ILE 101 - HB VAL 40 5.000% * 0.0225% (0.18 1.0 0.02 0.02) = 0.022% HG3 LYS+ 44 - HB VAL 40 5.000% * 0.0225% (0.18 1.0 0.02 0.02) = 0.022% Peak 2153 (8.92, 1.90, 30.88 ppm): 16 chemical-shift based assignments, quality = 0.396, support = 3.64, residual support = 18.5: O HN GLN 102 - HB3 GLN 102 6.250% * 94.0663% (0.42 10.0 3.78 19.26) = 94.066% kept HN PHE 21 - HD3 PRO 52 6.250% * 1.7620% (0.06 1.0 2.64 13.35) = 1.762% kept HN GLN 102 - HD3 PRO 52 6.250% * 1.5966% (0.06 1.0 2.57 8.09) = 1.597% kept HN ARG+ 22 - HD3 PRO 52 6.250% * 0.9960% (0.04 1.0 2.25 3.94) = 0.996% HN THR 96 - HD3 PRO 52 6.250% * 0.9395% (0.05 1.0 1.77 1.62) = 0.939% HN PHE 21 - HB3 GLN 102 6.250% * 0.1012% (0.45 1.0 0.02 0.02) = 0.101% HN PHE 21 - HB3 GLU- 56 6.250% * 0.0969% (0.43 1.0 0.02 0.02) = 0.097% HN GLN 102 - HB3 GLU- 56 6.250% * 0.0901% (0.40 1.0 0.02 0.02) = 0.090% HN THR 96 - HB3 GLN 102 6.250% * 0.0802% (0.36 1.0 0.02 0.02) = 0.080% HN THR 96 - HB3 GLU- 56 6.250% * 0.0767% (0.34 1.0 0.02 0.02) = 0.077% HN ARG+ 22 - HB3 GLN 102 6.250% * 0.0671% (0.30 1.0 0.02 0.02) = 0.067% HN ARG+ 22 - HB3 GLU- 56 6.250% * 0.0642% (0.29 1.0 0.02 0.02) = 0.064% HN PHE 21 - HB3 GLN 16 6.250% * 0.0187% (0.08 1.0 0.02 0.18) = 0.019% HN GLN 102 - HB3 GLN 16 6.250% * 0.0174% (0.08 1.0 0.02 0.11) = 0.017% HN THR 96 - HB3 GLN 16 6.250% * 0.0148% (0.07 1.0 0.02 0.02) = 0.015% HN ARG+ 22 - HB3 GLN 16 6.250% * 0.0124% (0.06 1.0 0.02 0.02) = 0.012% Peak 2154 (8.78, 2.11, 30.80 ppm): 4 chemical-shift based assignments, quality = 0.121, support = 3.01, residual support = 11.0: HN THR 95 - HD3 PRO 52 25.000% * 48.3203% (0.15 3.65 12.75) = 48.320% kept HN PHE 34 - HD3 PRO 52 25.000% * 22.5490% (0.08 3.23 9.66) = 22.549% kept HN SER 69 - HD3 PRO 52 25.000% * 21.4139% (0.13 1.80 9.22) = 21.414% kept HN VAL 62 - HD3 PRO 52 25.000% * 7.7168% (0.05 1.70 9.00) = 7.717% kept Peak 2155 (8.77, 1.98, 30.81 ppm): 12 chemical-shift based assignments, quality = 0.11, support = 2.74, residual support = 9.8: HN THR 95 - HD3 PRO 52 8.333% * 35.1859% (0.10 3.65 12.75) = 35.186% kept HN PHE 34 - HD3 PRO 52 8.333% * 31.1397% (0.10 3.23 9.66) = 31.140% kept HN VAL 62 - HD3 PRO 52 8.333% * 12.7302% (0.08 1.70 9.00) = 12.730% kept HN SER 69 - HD3 PRO 52 8.333% * 12.5975% (0.07 1.80 9.22) = 12.598% kept HN PHE 34 - HB3 GLU- 109 8.333% * 5.4088% (0.49 0.11 0.02) = 5.409% kept HN THR 95 - HB3 GLU- 109 8.333% * 0.9737% (0.49 0.02 0.02) = 0.974% HN VAL 62 - HB3 GLU- 109 8.333% * 0.7541% (0.38 0.02 0.02) = 0.754% HN SER 69 - HB3 GLU- 109 8.333% * 0.7070% (0.36 0.02 0.02) = 0.707% HN PHE 34 - HB2 HIS+ 14 8.333% * 0.1437% (0.07 0.02 0.02) = 0.144% HN THR 95 - HB2 HIS+ 14 8.333% * 0.1437% (0.07 0.02 0.02) = 0.144% HN VAL 62 - HB2 HIS+ 14 8.333% * 0.1113% (0.06 0.02 0.02) = 0.111% HN SER 69 - HB2 HIS+ 14 8.333% * 0.1043% (0.05 0.02 0.02) = 0.104% Peak 2157 (4.47, 1.90, 30.85 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2159 (2.33, 2.11, 30.73 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 2161 (2.12, 2.12, 30.82 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 2162 (2.01, 2.11, 30.76 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) 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): 16 chemical-shift based assignments, quality = 0.104, support = 1.81, residual support = 13.6: T HG LEU 74 - HB3 ARG+ 22 6.250% * 49.4560% (0.16 10.00 1.41 0.91) = 49.456% kept T HG LEU 74 - HB2 GLU- 18 6.250% * 14.1347% (0.07 10.00 0.84 0.65) = 14.135% kept T HG LEU 74 - HB3 GLU- 18 6.250% * 13.8375% (0.07 10.00 0.84 0.65) = 13.837% kept T HG LEU 74 - HD3 PRO 52 6.250% * 7.9023% (0.02 10.00 7.11 147.26) = 7.902% kept HB3 LEU 67 - HD3 PRO 52 6.250% * 5.3537% (0.07 1.00 3.66 17.22) = 5.354% kept T HG LEU 90 - HD3 PRO 52 6.250% * 5.1325% (0.01 10.00 2.09 8.95) = 5.133% kept T QB ALA 70 - HD3 PRO 52 6.250% * 2.5028% (0.04 10.00 0.30 0.02) = 2.503% kept T HG LEU 90 - HB3 ARG+ 22 6.250% * 0.4553% (0.10 10.00 0.02 0.02) = 0.455% HB3 LEU 67 - HB3 ARG+ 22 6.250% * 0.2594% (0.58 1.00 0.02 0.02) = 0.259% T HG LEU 90 - HB2 GLU- 18 6.250% * 0.2185% (0.05 10.00 0.02 0.02) = 0.219% T HG LEU 90 - HB3 GLU- 18 6.250% * 0.2139% (0.05 10.00 0.02 0.02) = 0.214% QB ALA 70 - HB3 ARG+ 22 6.250% * 0.1472% (0.33 1.00 0.02 0.02) = 0.147% HB3 LEU 67 - HB2 GLU- 18 6.250% * 0.1245% (0.28 1.00 0.02 0.02) = 0.125% HB3 LEU 67 - HB3 GLU- 18 6.250% * 0.1219% (0.27 1.00 0.02 0.02) = 0.122% QB ALA 70 - HB2 GLU- 18 6.250% * 0.0706% (0.16 1.00 0.02 0.02) = 0.071% QB ALA 70 - HB3 GLU- 18 6.250% * 0.0692% (0.15 1.00 0.02 0.02) = 0.069% 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): 32 chemical-shift based assignments, quality = 0.217, support = 2.91, residual support = 26.9: O QG1 VAL 47 - HB VAL 47 3.125% * 49.2567% (0.31 10.0 2.81 22.18) = 49.257% kept O QG2 VAL 47 - HB VAL 47 3.125% * 16.9519% (0.11 10.0 2.92 22.18) = 16.952% kept HG LEU 74 - HD3 PRO 52 3.125% * 5.3525% (0.10 1.0 7.11 147.26) = 5.353% kept HG13 ILE 68 - HD3 PRO 52 3.125% * 4.7228% (0.17 1.0 3.60 49.85) = 4.723% kept QD1 LEU 67 - HD3 PRO 52 3.125% * 4.2157% (0.17 1.0 3.19 17.22) = 4.216% kept QG2 VAL 105 - HD3 PRO 52 3.125% * 3.7729% (0.17 1.0 2.91 15.14) = 3.773% kept QG1 VAL 47 - HD3 PRO 52 3.125% * 2.7074% (0.17 1.0 2.07 4.29) = 2.707% kept HG2 LYS+ 78 - HD3 PRO 52 3.125% * 2.0274% (0.17 1.0 1.55 2.50) = 2.027% kept QG2 VAL 73 - HD3 PRO 52 3.125% * 2.0083% (0.09 1.0 2.89 10.98) = 2.008% kept HG LEU 74 - HB VAL 47 3.125% * 1.5163% (0.18 1.0 1.07 0.12) = 1.516% kept HD3 LYS+ 120 - HD3 PRO 52 3.125% * 1.4101% (0.09 1.0 2.03 9.87) = 1.410% kept QG2 VAL 99 - HD3 PRO 52 3.125% * 1.1920% (0.08 1.0 1.85 3.23) = 1.192% kept QD1 ILE 100 - HD3 PRO 52 3.125% * 1.1200% (0.08 1.0 1.72 10.33) = 1.120% kept QG2 VAL 87 - HD3 PRO 52 3.125% * 1.1089% (0.17 1.0 0.84 1.00) = 1.109% kept QG1 VAL 80 - HD3 PRO 52 3.125% * 0.8820% (0.12 1.0 0.97 2.16) = 0.882% QG2 VAL 47 - HD3 PRO 52 3.125% * 0.8082% (0.06 1.0 1.79 4.29) = 0.808% QG2 VAL 125 - HD3 PRO 52 3.125% * 0.2828% (0.06 1.0 0.63 0.15) = 0.283% QG1 VAL 40 - HD3 PRO 52 3.125% * 0.2101% (0.05 1.0 0.51 0.02) = 0.210% QD1 LEU 67 - HB VAL 47 3.125% * 0.0497% (0.32 1.0 0.02 0.48) = 0.050% QG2 VAL 87 - HB VAL 47 3.125% * 0.0496% (0.32 1.0 0.02 0.02) = 0.050% HG13 ILE 68 - HB VAL 47 3.125% * 0.0493% (0.31 1.0 0.02 0.02) = 0.049% HG2 LYS+ 78 - HB VAL 47 3.125% * 0.0493% (0.31 1.0 0.02 0.02) = 0.049% QG2 VAL 105 - HB VAL 47 3.125% * 0.0487% (0.31 1.0 0.02 0.02) = 0.049% QG1 VAL 80 - HB VAL 47 3.125% * 0.0341% (0.22 1.0 0.02 0.02) = 0.034% HD3 LYS+ 120 - HB VAL 47 3.125% * 0.0261% (0.17 1.0 0.02 0.02) = 0.026% QG2 VAL 73 - HB VAL 47 3.125% * 0.0261% (0.17 1.0 0.02 0.02) = 0.026% QG1 VAL 122 - HB VAL 47 3.125% * 0.0261% (0.17 1.0 0.02 0.02) = 0.026% QD1 ILE 100 - HB VAL 47 3.125% * 0.0245% (0.16 1.0 0.02 0.02) = 0.024% QG2 VAL 99 - HB VAL 47 3.125% * 0.0242% (0.15 1.0 0.02 0.02) = 0.024% QG2 VAL 125 - HB VAL 47 3.125% * 0.0170% (0.11 1.0 0.02 0.02) = 0.017% QG1 VAL 40 - HB VAL 47 3.125% * 0.0153% (0.10 1.0 0.02 0.02) = 0.015% QG1 VAL 122 - HD3 PRO 52 3.125% * 0.0139% (0.09 1.0 0.02 0.02) = 0.014% Peak 2170 (0.74, 2.15, 31.03 ppm): 20 chemical-shift based assignments, quality = 0.12, support = 2.68, residual support = 29.7: QD1 ILE 68 - HD3 PRO 52 5.000% * 16.0388% (0.16 2.65 49.85) = 16.039% kept QD1 LEU 9 - HD3 PRO 52 5.000% * 14.4836% (0.17 2.21 18.97) = 14.484% kept HG3 LYS+ 66 - HD3 PRO 52 5.000% * 13.0117% (0.17 2.02 11.36) = 13.012% kept QG2 ILE 48 - HB VAL 47 5.000% * 11.0791% (0.08 3.66 7.14) = 11.079% kept QD2 LEU 9 - HD3 PRO 52 5.000% * 10.5089% (0.16 1.74 18.97) = 10.509% kept HG LEU 74 - HD3 PRO 52 5.000% * 8.3184% (0.03 7.11 147.26) = 8.318% kept HG2 LYS+ 120 - HD3 PRO 52 5.000% * 8.2916% (0.13 1.58 9.87) = 8.292% kept QG2 ILE 48 - HD3 PRO 52 5.000% * 6.5027% (0.05 3.57 18.33) = 6.503% kept QG2 VAL 40 - HD3 PRO 52 5.000% * 3.8064% (0.12 0.80 0.02) = 3.806% kept QG2 ILE 101 - HD3 PRO 52 5.000% * 2.8445% (0.03 2.19 15.01) = 2.845% kept HG LEU 74 - HB VAL 47 5.000% * 2.0787% (0.05 1.07 0.12) = 2.079% kept HG3 LYS+ 44 - HD3 PRO 52 5.000% * 1.7616% (0.05 0.87 1.28) = 1.762% kept QD1 LEU 9 - HB VAL 47 5.000% * 0.2170% (0.28 0.02 0.02) = 0.217% HG3 LYS+ 66 - HB VAL 47 5.000% * 0.2132% (0.27 0.02 0.02) = 0.213% QD2 LEU 9 - HB VAL 47 5.000% * 0.2008% (0.26 0.02 0.02) = 0.201% QD1 ILE 68 - HB VAL 47 5.000% * 0.2008% (0.26 0.02 0.02) = 0.201% HG2 LYS+ 120 - HB VAL 47 5.000% * 0.1741% (0.22 0.02 0.02) = 0.174% QG2 VAL 40 - HB VAL 47 5.000% * 0.1579% (0.20 0.02 0.02) = 0.158% HG3 LYS+ 44 - HB VAL 47 5.000% * 0.0671% (0.09 0.02 0.02) = 0.067% QG2 ILE 101 - HB VAL 47 5.000% * 0.0430% (0.06 0.02 0.02) = 0.043% Peak 2171 (0.11, 2.15, 31.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2172 (8.39, 2.01, 30.52 ppm): 9 chemical-shift based assignments, quality = 0.109, support = 2.19, residual support = 11.1: HN ALA 103 - HD3 PRO 52 11.111% * 45.8068% (0.05 3.42 22.09) = 45.807% kept HN LYS+ 108 - HB3 GLU- 107 11.111% * 31.2776% (0.07 1.75 1.20) = 31.278% kept HN ALA 103 - HB2 HIS+ 14 11.111% * 10.9132% (0.44 0.09 0.02) = 10.913% kept HN LYS+ 108 - HD3 PRO 52 11.111% * 6.4123% (0.02 0.96 8.68) = 6.412% kept HN GLY 71 - HB2 HIS+ 14 11.111% * 2.6070% (0.48 0.02 0.02) = 2.607% kept HN LYS+ 108 - HB2 HIS+ 14 11.111% * 1.1924% (0.22 0.02 0.02) = 1.192% kept HN GLY 71 - HB3 GLU- 107 11.111% * 0.7806% (0.14 0.02 0.02) = 0.781% HN ALA 103 - HB3 GLU- 107 11.111% * 0.7190% (0.13 0.02 0.02) = 0.719% HN GLY 71 - HD3 PRO 52 11.111% * 0.2909% (0.05 0.02 0.02) = 0.291% Peak 2173 (8.29, 1.93, 30.53 ppm): 32 chemical-shift based assignments, quality = 0.0684, support = 1.45, residual support = 33.0: HN ALA 91 - HD3 PRO 52 3.125% * 19.0570% (0.08 1.91 4.93) = 19.057% kept HN ASP- 28 - HD3 PRO 52 3.125% * 16.6437% (0.10 1.35 3.83) = 16.644% kept HN LEU 9 - HD3 PRO 52 3.125% * 16.2089% (0.09 1.41 18.97) = 16.209% kept HN HIS+ 8 - HD3 PRO 52 3.125% * 11.2326% (0.10 0.92 0.11) = 11.233% kept HN GLN 16 - HD3 PRO 52 3.125% * 10.9100% (0.02 3.51 258.54) = 10.910% kept HN ASN 89 - HD3 PRO 52 3.125% * 6.5906% (0.07 0.73 0.12) = 6.591% kept HN VAL 99 - HD3 PRO 52 3.125% * 4.9838% (0.03 1.44 3.23) = 4.984% kept HN VAL 99 - HB3 GLN 102 3.125% * 4.8376% (0.07 0.52 0.02) = 4.838% kept HN ASP- 28 - HB3 GLU- 109 3.125% * 0.7784% (0.30 0.02 0.02) = 0.778% HN HIS+ 8 - HB3 GLU- 109 3.125% * 0.7698% (0.30 0.02 0.02) = 0.770% HN LEU 9 - HB3 GLU- 109 3.125% * 0.7250% (0.28 0.02 0.02) = 0.725% HN ASP- 28 - HB3 GLN 102 3.125% * 0.6622% (0.26 0.02 0.02) = 0.662% HN HIS+ 8 - HB3 GLN 102 3.125% * 0.6549% (0.26 0.02 0.02) = 0.655% HN ALA 91 - HB3 GLU- 109 3.125% * 0.6289% (0.25 0.02 0.02) = 0.629% HN LEU 9 - HB3 GLN 102 3.125% * 0.6167% (0.24 0.02 0.02) = 0.617% HN ASN 89 - HB3 GLU- 109 3.125% * 0.5703% (0.22 0.02 0.02) = 0.570% HN ALA 91 - HB3 GLN 102 3.125% * 0.5350% (0.21 0.02 0.02) = 0.535% HN ASN 89 - HB3 GLN 102 3.125% * 0.4851% (0.19 0.02 0.02) = 0.485% HN HIS+ 7 - HD3 PRO 52 3.125% * 0.4655% (0.03 0.11 0.02) = 0.466% HN ASP- 28 - HB3 GLU- 56 3.125% * 0.2937% (0.11 0.02 0.02) = 0.294% HN HIS+ 8 - HB3 GLU- 56 3.125% * 0.2905% (0.11 0.02 0.02) = 0.290% HN LEU 9 - HB3 GLU- 56 3.125% * 0.2735% (0.11 0.02 0.02) = 0.274% HN HIS+ 7 - HB3 GLU- 109 3.125% * 0.2679% (0.10 0.02 0.02) = 0.268% HN ALA 91 - HB3 GLU- 56 3.125% * 0.2373% (0.09 0.02 0.02) = 0.237% HN HIS+ 7 - HB3 GLN 102 3.125% * 0.2279% (0.09 0.02 0.02) = 0.228% HN VAL 99 - HB3 GLU- 109 3.125% * 0.2184% (0.09 0.02 0.02) = 0.218% HN ASN 89 - HB3 GLU- 56 3.125% * 0.2152% (0.08 0.02 0.02) = 0.215% HN GLN 16 - HB3 GLU- 109 3.125% * 0.1958% (0.08 0.02 0.02) = 0.196% HN GLN 16 - HB3 GLN 102 3.125% * 0.1666% (0.07 0.02 0.11) = 0.167% HN HIS+ 7 - HB3 GLU- 56 3.125% * 0.1011% (0.04 0.02 0.02) = 0.101% HN VAL 99 - HB3 GLU- 56 3.125% * 0.0824% (0.03 0.02 0.02) = 0.082% HN GLN 16 - HB3 GLU- 56 3.125% * 0.0739% (0.03 0.02 0.53) = 0.074% Peak 2174 (7.03, 3.07, 30.40 ppm): 3 chemical-shift based assignments, quality = 0.165, support = 4.43, residual support = 120.6: HE21 GLN 16 - HD3 PRO 52 33.333% * 44.0062% (0.09 7.09 258.54) = 44.006% kept QE PHE 21 - HD3 PRO 52 33.333% * 41.7046% (0.26 2.40 13.35) = 41.705% kept QD TYR 83 - HD3 PRO 52 33.333% * 14.2892% (0.10 2.16 8.88) = 14.289% kept Peak 2175 (6.98, 3.03, 30.53 ppm): 2 chemical-shift based assignments, quality = 0.111, support = 5.05, residual support = 166.0: HE21 GLN 16 - HD3 PRO 52 50.000% * 63.3325% (0.07 7.09 258.54) = 63.332% kept HD22 ASN 57 - HD3 PRO 52 50.000% * 36.6675% (0.19 1.53 6.07) = 36.668% kept Peak 2176 (4.75, 3.20, 30.39 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2177 (4.75, 3.06, 30.41 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2178 (4.58, 3.03, 30.52 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2179 (4.27, 2.11, 30.73 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 2181 (4.23, 1.91, 30.50 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2188 (3.20, 3.20, 30.42 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.30) kept Peak 2196 (3.02, 3.02, 30.54 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.30) kept Peak 2211 (2.24, 2.01, 30.52 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 2212 (2.22, 1.92, 30.53 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2222 (1.97, 2.01, 30.52 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2225 (1.93, 1.91, 30.52 ppm): 2 diagonal assignments: HB3 GLN 102 - HB3 GLN 102 (0.20) kept HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2244 (9.08, 1.90, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.119, support = 2.33, residual support = 10.2: HN GLU- 54 - HD3 PRO 52 25.000% * 56.3970% (0.06 3.37 12.58) = 56.397% kept HN LYS+ 66 - HD3 PRO 52 25.000% * 27.0312% (0.07 1.49 11.36) = 27.031% kept HN LYS+ 66 - HD3 LYS+ 63 25.000% * 14.7421% (0.38 0.15 0.02) = 14.742% kept HN GLU- 54 - HD3 LYS+ 63 25.000% * 1.8296% (0.36 0.02 0.02) = 1.830% kept Peak 2245 (8.44, 1.90, 30.28 ppm): 24 chemical-shift based assignments, quality = 0.0609, support = 3.1, residual support = 27.6: O HN GLU- 75 - HB2 GLU- 75 4.167% * 52.6399% (0.06 10.0 2.94 13.80) = 52.640% kept HN ARG+ 53 - HD3 PRO 52 4.167% * 14.8809% (0.07 1.0 4.66 21.15) = 14.881% kept HN LEU 74 - HD3 PRO 52 4.167% * 11.3173% (0.07 1.0 3.84 147.26) = 11.317% kept HN LEU 74 - HB2 GLU- 75 4.167% * 7.1923% (0.06 1.0 2.85 3.69) = 7.192% kept HN GLU- 75 - HD3 PRO 52 4.167% * 7.0865% (0.07 1.0 2.30 3.08) = 7.086% kept HN HIS+ 14 - HD3 PRO 52 4.167% * 2.3137% (0.05 1.0 1.04 0.62) = 2.314% kept HN LYS+ 113 - HD3 PRO 52 4.167% * 2.1717% (0.03 1.0 1.44 2.45) = 2.172% kept HN GLU- 107 - HD3 PRO 52 4.167% * 0.5584% (0.02 1.0 0.55 0.02) = 0.558% HN ARG+ 53 - HD3 LYS+ 63 4.167% * 0.2550% (0.29 1.0 0.02 0.02) = 0.255% HN CYS 123 - HD3 LYS+ 63 4.167% * 0.2455% (0.28 1.0 0.02 0.02) = 0.246% HN GLU- 75 - HD3 LYS+ 63 4.167% * 0.2455% (0.28 1.0 0.02 0.02) = 0.246% HN LEU 74 - HD3 LYS+ 63 4.167% * 0.2354% (0.27 1.0 0.02 0.02) = 0.235% HN HIS+ 14 - HD3 LYS+ 63 4.167% * 0.1783% (0.20 1.0 0.02 0.02) = 0.178% HN HIS+ 6 - HD3 LYS+ 63 4.167% * 0.1547% (0.18 1.0 0.02 0.02) = 0.155% HN LYS+ 113 - HD3 LYS+ 63 4.167% * 0.1209% (0.14 1.0 0.02 0.02) = 0.121% HN GLU- 107 - HD3 LYS+ 63 4.167% * 0.0817% (0.09 1.0 0.02 0.02) = 0.082% HN CYS 123 - HD3 PRO 52 4.167% * 0.0615% (0.07 1.0 0.02 0.02) = 0.061% HN ARG+ 53 - HB2 GLU- 75 4.167% * 0.0547% (0.06 1.0 0.02 0.02) = 0.055% HN CYS 123 - HB2 GLU- 75 4.167% * 0.0526% (0.06 1.0 0.02 0.02) = 0.053% HN HIS+ 6 - HD3 PRO 52 4.167% * 0.0387% (0.04 1.0 0.02 0.02) = 0.039% HN HIS+ 14 - HB2 GLU- 75 4.167% * 0.0382% (0.04 1.0 0.02 0.02) = 0.038% HN HIS+ 6 - HB2 GLU- 75 4.167% * 0.0332% (0.04 1.0 0.02 0.02) = 0.033% HN LYS+ 113 - HB2 GLU- 75 4.167% * 0.0259% (0.03 1.0 0.02 0.02) = 0.026% HN GLU- 107 - HB2 GLU- 75 4.167% * 0.0175% (0.02 1.0 0.02 0.02) = 0.018% 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): 7 chemical-shift based assignments, quality = 0.0277, support = 3.48, residual support = 47.6: T HG LEU 74 - HD3 PRO 52 14.286% * 27.8608% (0.04 10.00 7.11 147.26) = 27.861% kept T QG2 THR 61 - HD3 PRO 52 14.286% * 25.8751% (0.03 10.00 1.96 9.87) = 25.875% kept T QG2 THR 96 - HD3 PRO 52 14.286% * 12.0579% (0.03 10.00 1.08 1.62) = 12.058% kept T QG2 THR 79 - HD3 PRO 52 14.286% * 11.7312% (0.02 10.00 1.38 2.95) = 11.731% kept T QB ALA 33 - HD3 PRO 52 14.286% * 9.5347% (0.01 10.00 4.22 17.10) = 9.535% kept T HG3 LYS+ 32 - HD3 PRO 52 14.286% * 8.6274% (0.01 10.00 2.18 15.09) = 8.627% kept T QG2 THR 95 - HD3 PRO 52 14.286% * 4.3129% (0.01 10.00 2.52 12.75) = 4.313% kept Peak 2266 (1.04, 1.41, 29.98 ppm): 4 chemical-shift based assignments, quality = 0.591, support = 1.45, residual support = 7.27: HG LEU 74 - HD3 LYS+ 20 25.000% * 81.0255% (0.67 1.00 1.77 8.97) = 81.026% kept T HG LEU 74 - HD3 LYS+ 113 25.000% * 18.4037% (0.26 10.00 0.10 0.02) = 18.404% kept HG13 ILE 100 - HD3 LYS+ 20 25.000% * 0.4109% (0.30 1.00 0.02 0.02) = 0.411% HG13 ILE 100 - HD3 LYS+ 113 25.000% * 0.1599% (0.12 1.00 0.02 0.02) = 0.160% Peak 2267 (1.04, 1.40, 29.97 ppm): 4 chemical-shift based assignments, quality = 0.836, support = 1.64, residual support = 8.27: HG LEU 74 - HD3 LYS+ 20 25.000% * 92.1484% (0.90 1.00 1.77 8.97) = 92.148% kept T HG LEU 74 - HD3 LYS+ 113 25.000% * 7.3676% (0.12 10.00 0.10 0.02) = 7.368% kept HG13 ILE 100 - HD3 LYS+ 20 25.000% * 0.4257% (0.37 1.00 0.02 0.02) = 0.426% HG13 ILE 100 - HD3 LYS+ 113 25.000% * 0.0583% (0.05 1.00 0.02 0.02) = 0.058% Peak 2268 (0.92, 1.58, 30.00 ppm): 18 chemical-shift based assignments, quality = 0.0242, support = 3.61, residual support = 45.0: HG LEU 74 - HD3 PRO 52 5.556% * 16.3082% (0.02 7.11 147.26) = 16.308% kept QD1 LEU 17 - HD3 PRO 52 5.556% * 11.2685% (0.02 5.32 73.75) = 11.268% kept QG2 VAL 73 - HD3 PRO 52 5.556% * 10.7128% (0.04 2.89 10.98) = 10.713% kept HG13 ILE 68 - HD3 PRO 52 5.556% * 9.2677% (0.03 3.60 49.85) = 9.268% kept HD3 LYS+ 120 - HD3 PRO 52 5.556% * 7.5218% (0.04 2.03 9.87) = 7.522% kept QD1 LEU 67 - HD3 PRO 52 5.556% * 7.2400% (0.02 3.19 17.22) = 7.240% kept QG2 VAL 99 - HD3 PRO 52 5.556% * 6.7969% (0.04 1.85 3.23) = 6.797% kept QG1 VAL 105 - HD3 PRO 52 5.556% * 5.4862% (0.02 2.79 15.14) = 5.486% kept QG2 VAL 105 - HD3 PRO 52 5.556% * 5.3050% (0.02 2.91 15.14) = 5.305% kept QG1 VAL 47 - HD3 PRO 52 5.556% * 4.0693% (0.02 2.07 4.29) = 4.069% kept HG2 LYS+ 78 - HD3 PRO 52 5.556% * 3.9784% (0.03 1.55 2.50) = 3.978% kept HG12 ILE 29 - HD3 PRO 52 5.556% * 2.7983% (0.01 3.00 34.15) = 2.798% kept QG2 VAL 87 - HD3 PRO 52 5.556% * 2.0358% (0.02 0.84 1.00) = 2.036% kept QD1 ILE 100 - HD3 PRO 52 5.556% * 2.0055% (0.01 1.72 10.33) = 2.005% kept QG2 ILE 29 - HD3 PRO 52 5.556% * 1.7481% (0.01 2.67 34.15) = 1.748% kept HG12 ILE 68 - HD3 PRO 52 5.556% * 1.7094% (0.01 2.61 49.85) = 1.709% kept QG2 VAL 62 - HD3 PRO 52 5.556% * 1.1113% (0.01 1.33 9.00) = 1.111% kept QG1 VAL 80 - HD3 PRO 52 5.556% * 0.6367% (0.01 0.97 2.16) = 0.637% 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): 9 chemical-shift based assignments, quality = 0.121, support = 4.85, residual support = 145.1: HE21 GLN 16 - HD3 PRO 52 11.111% * 36.4263% (0.12 7.09 258.54) = 36.426% kept HN TRP 51 - HD3 PRO 52 11.111% * 23.7084% (0.11 5.10 45.43) = 23.708% kept HN TRP 51 - HD2 PRO 52 11.111% * 15.2082% (0.12 3.03 45.43) = 15.208% kept HE21 GLN 16 - HD2 PRO 52 11.111% * 10.9301% (0.13 1.97 258.54) = 10.930% kept HH2 TRP 51 - HD3 PRO 52 11.111% * 7.1608% (0.04 4.24 45.43) = 7.161% kept HH2 TRP 51 - HD2 PRO 52 11.111% * 3.7405% (0.04 2.05 45.43) = 3.741% kept HN TRP 51 - HB2 HIS+ 4 11.111% * 2.0441% (0.63 0.08 0.02) = 2.044% kept HE21 GLN 16 - HB2 HIS+ 4 11.111% * 0.5885% (0.70 0.02 0.02) = 0.588% HH2 TRP 51 - HB2 HIS+ 4 11.111% * 0.1932% (0.23 0.02 0.02) = 0.193% Peak 2272 (7.21, 3.03, 29.45 ppm): 6 chemical-shift based assignments, quality = 0.745, support = 4.05, residual support = 48.7: O HN TRP 51 - HB2 TRP 51 16.667% * 74.7639% (0.86 10.0 4.07 41.48) = 74.764% kept HE21 GLN 16 - HB2 TRP 51 16.667% * 7.2359% (0.63 1.0 2.64 6.21) = 7.236% kept HH2 TRP 51 - HB2 TRP 51 16.667% * 6.8202% (0.59 1.0 2.65 41.48) = 6.820% kept HE21 GLN 16 - HD3 PRO 52 16.667% * 4.3961% (0.14 1.0 7.09 258.54) = 4.396% kept HN TRP 51 - HD3 PRO 52 16.667% * 4.3132% (0.19 1.0 5.10 45.43) = 4.313% kept HH2 TRP 51 - HD3 PRO 52 16.667% * 2.4706% (0.13 1.0 4.24 45.43) = 2.471% kept Peak 2273 (3.70, 3.70, 29.47 ppm): 3 diagonal assignments: HB2 HIS+ 4 - HB2 HIS+ 4 (0.97) kept HD3 PRO 52 - HD3 PRO 52 (0.13) kept HD2 PRO 52 - HD2 PRO 52 (0.08) kept Peak 2274 (3.70, 3.04, 29.47 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 2275 (3.04, 3.70, 29.49 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 2276 (2.89, 1.57, 29.33 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2281 (8.79, 4.00, 70.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2282 (8.36, 1.73, 29.27 ppm): 10 chemical-shift based assignments, quality = 0.397, support = 3.94, residual support = 17.4: O HN GLU- 50 - HB3 GLU- 50 10.000% * 96.8554% (0.41 10.0 4.03 17.67) = 96.855% kept HN ALA 103 - HD3 PRO 52 10.000% * 1.2289% (0.03 1.0 3.42 22.09) = 1.229% kept HN GLU- 50 - HD3 PRO 52 10.000% * 0.5048% (0.02 1.0 2.74 9.67) = 0.505% HN LYS+ 108 - HD3 PRO 52 10.000% * 0.4240% (0.04 1.0 0.96 8.68) = 0.424% HN LYS+ 108 - HB3 GLU- 50 10.000% * 0.2309% (0.98 1.0 0.02 0.02) = 0.231% HN GLU- 109 - HB3 GLU- 50 10.000% * 0.2175% (0.92 1.0 0.02 0.02) = 0.217% HN ALA 103 - HB3 GLU- 50 10.000% * 0.1886% (0.80 1.0 0.02 0.02) = 0.189% HN GLY 71 - HB3 GLU- 50 10.000% * 0.1800% (0.76 1.0 0.02 0.02) = 0.180% HN GLU- 109 - HD3 PRO 52 10.000% * 0.1630% (0.04 1.0 0.39 0.16) = 0.163% HN GLY 71 - HD3 PRO 52 10.000% * 0.0069% (0.03 1.0 0.02 0.02) = 0.007% Peak 2283 (8.23, 2.04, 29.25 ppm): 12 chemical-shift based assignments, quality = 0.052, support = 2.58, residual support = 10.1: HN VAL 105 - HD3 PRO 52 8.333% * 19.9369% (0.06 3.85 15.14) = 19.937% kept HN GLY 58 - HD3 PRO 52 8.333% * 15.1867% (0.05 3.06 6.47) = 15.187% kept HN SER 49 - HD3 PRO 52 8.333% * 14.6892% (0.06 2.56 5.77) = 14.689% kept HN LEU 67 - HD3 PRO 52 8.333% * 11.7891% (0.05 2.77 17.22) = 11.789% kept HN VAL 94 - HD3 PRO 52 8.333% * 10.9344% (0.06 2.03 20.40) = 10.934% kept HN GLU- 45 - HD3 PRO 52 8.333% * 8.2401% (0.04 2.19 8.08) = 8.240% kept HN LYS+ 81 - HD3 PRO 52 8.333% * 7.1793% (0.05 1.68 1.80) = 7.179% kept HN ALA 11 - HD3 PRO 52 8.333% * 3.1313% (0.05 0.73 1.59) = 3.131% kept HN MET 118 - HD3 PRO 52 8.333% * 2.8712% (0.05 0.64 0.02) = 2.871% kept HN GLU- 12 - HD3 PRO 52 8.333% * 2.8173% (0.04 0.80 0.47) = 2.817% kept HN THR 106 - HD3 PRO 52 8.333% * 2.5084% (0.01 2.31 5.35) = 2.508% kept HN LYS+ 117 - HD3 PRO 52 8.333% * 0.7161% (0.02 0.52 0.02) = 0.716% Peak 2284 (7.32, 1.46, 29.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2285 (4.47, 2.39, 29.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2286 (4.46, 1.75, 29.23 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2287 (4.41, 4.00, 70.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2289 (4.28, 1.65, 29.22 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2290 (4.00, 4.00, 70.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2295 (3.29, 3.28, 29.28 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.18) kept Peak 2299 (3.13, 1.81, 29.24 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2300 (3.10, 3.28, 29.30 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.18) kept Peak 2304 (2.97, 1.66, 29.27 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2306 (2.91, 2.91, 29.24 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 2315 (2.44, 2.23, 29.30 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 2316 (2.45, 2.04, 29.30 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2317 (2.38, 2.39, 29.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2320 (2.22, 2.23, 29.34 ppm): 2 diagonal assignments: HB2 GLU- 50 - HB2 GLU- 50 (0.75) kept HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2325 (2.05, 2.23, 29.30 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2337 (1.82, 1.81, 29.24 ppm): 2 diagonal assignments: HD3 LYS+ 72 - HD3 LYS+ 72 (0.32) kept HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2340 (1.75, 2.38, 29.24 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2356 (1.67, 1.67, 29.25 ppm): 2 diagonal assignments: HB3 MET 126 - HB3 MET 126 (0.87) kept HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2387 (1.51, 1.81, 29.24 ppm): 20 chemical-shift based assignments, quality = 0.289, support = 2.42, residual support = 22.7: O HG3 LYS+ 72 - HD3 LYS+ 72 5.000% * 55.3949% (0.34 10.0 1.00 3.15 23.05) = 55.395% kept O HB2 LYS+ 72 - HD3 LYS+ 72 5.000% * 29.4592% (0.32 10.0 1.00 1.13 23.05) = 29.459% kept T HG LEU 9 - HD3 PRO 52 5.000% * 4.9580% (0.03 1.0 10.00 2.57 18.97) = 4.958% kept O T HG3 PRO 52 - HD3 PRO 52 5.000% * 4.6692% (0.03 10.0 10.00 2.12 3.87) = 4.669% kept T HG3 LYS+ 72 - HD3 PRO 52 5.000% * 2.6023% (0.04 1.0 10.00 0.74 0.02) = 2.602% kept T HG LEU 74 - HD3 PRO 52 5.000% * 1.3445% (0.01 1.0 10.00 7.11 147.26) = 1.344% kept HG LEU 43 - HD3 PRO 52 5.000% * 0.4471% (0.04 1.0 1.00 1.31 1.02) = 0.447% HD3 LYS+ 108 - HD3 PRO 52 5.000% * 0.3814% (0.04 1.0 1.00 1.10 8.68) = 0.381% HB3 LEU 23 - HD3 PRO 52 5.000% * 0.1813% (0.01 1.0 1.00 3.26 73.82) = 0.181% T QB ALA 70 - HD3 PRO 52 5.000% * 0.1680% (0.01 1.0 10.00 0.30 0.02) = 0.168% QG2 VAL 80 - HD3 PRO 52 5.000% * 0.1530% (0.02 1.0 1.00 1.03 2.16) = 0.153% HD3 LYS+ 108 - HD3 LYS+ 72 5.000% * 0.0545% (0.34 1.0 1.00 0.02 0.02) = 0.055% HG LEU 43 - HD3 LYS+ 72 5.000% * 0.0535% (0.33 1.0 1.00 0.02 0.02) = 0.053% HG LEU 9 - HD3 LYS+ 72 5.000% * 0.0388% (0.24 1.0 1.00 0.02 0.02) = 0.039% HG3 PRO 52 - HD3 LYS+ 72 5.000% * 0.0366% (0.23 1.0 1.00 0.02 0.02) = 0.037% QG2 VAL 80 - HD3 LYS+ 72 5.000% * 0.0232% (0.14 1.0 1.00 0.02 0.02) = 0.023% HG LEU 74 - HD3 LYS+ 72 5.000% * 0.0105% (0.07 1.0 1.00 0.02 0.02) = 0.011% QB ALA 70 - HD3 LYS+ 72 5.000% * 0.0087% (0.05 1.0 1.00 0.02 0.72) = 0.009% HB3 LEU 23 - HD3 LYS+ 72 5.000% * 0.0087% (0.05 1.0 1.00 0.02 0.02) = 0.009% HB2 LYS+ 72 - HD3 PRO 52 5.000% * 0.0067% (0.04 1.0 1.00 0.02 0.02) = 0.007% Peak 2391 (1.46, 1.67, 29.25 ppm): 14 chemical-shift based assignments, quality = 0.111, support = 2.25, residual support = 28.0: T HG LEU 90 - HD3 PRO 52 7.143% * 28.9694% (0.02 10.00 2.09 8.95) = 28.969% kept T HG LEU 74 - HB3 MET 126 7.143% * 19.2181% (0.27 10.00 0.08 0.02) = 19.218% kept T HG LEU 74 - HD3 PRO 52 7.143% * 16.1390% (0.01 10.00 7.11 147.26) = 16.139% kept T HG3 LYS+ 55 - HD3 PRO 52 7.143% * 8.4642% (0.01 10.00 1.23 1.11) = 8.464% kept T HG LEU 90 - HB3 MET 126 7.143% * 8.2265% (0.49 10.00 0.02 0.02) = 8.226% kept HB3 LEU 67 - HD3 PRO 52 7.143% * 7.3203% (0.02 1.00 3.66 17.22) = 7.320% kept T HD3 LYS+ 113 - HD3 PRO 52 7.143% * 4.2810% (0.01 10.00 0.70 2.45) = 4.281% kept HB3 LYS+ 60 - HD3 PRO 52 7.143% * 2.8540% (0.01 1.00 2.31 6.52) = 2.854% kept T QB ALA 70 - HD3 PRO 52 7.143% * 1.6437% (0.01 10.00 0.30 0.02) = 1.644% kept HB3 LEU 67 - HB3 MET 126 7.143% * 1.1354% (0.68 1.00 0.02 0.02) = 1.135% kept HB3 LYS+ 60 - HB3 MET 126 7.143% * 0.7010% (0.42 1.00 0.02 0.02) = 0.701% HG3 LYS+ 55 - HB3 MET 126 7.143% * 0.3899% (0.23 1.00 0.02 0.02) = 0.390% HD3 LYS+ 113 - HB3 MET 126 7.143% * 0.3481% (0.21 1.00 0.02 0.02) = 0.348% QB ALA 70 - HB3 MET 126 7.143% * 0.3094% (0.19 1.00 0.02 0.02) = 0.309% Peak 2403 (1.09, 4.00, 70.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2407 (0.95, 2.39, 29.27 ppm): 8 chemical-shift based assignments, quality = 0.0821, support = 4.2, residual support = 70.3: HG LEU 74 - HD3 PRO 52 12.500% * 29.5853% (0.08 7.11 147.26) = 29.585% kept QG2 ILE 29 - HD3 PRO 52 12.500% * 13.4506% (0.10 2.67 34.15) = 13.451% kept HG12 ILE 29 - HD3 PRO 52 12.500% * 13.3232% (0.09 3.00 34.15) = 13.323% kept HG12 ILE 68 - HD3 PRO 52 12.500% * 13.1531% (0.10 2.61 49.85) = 13.153% kept QD1 LEU 17 - HD3 PRO 52 12.500% * 12.7116% (0.05 5.32 73.75) = 12.712% kept QG1 VAL 105 - HD3 PRO 52 12.500% * 7.2627% (0.05 2.79 15.14) = 7.263% kept QG2 VAL 62 - HD3 PRO 52 12.500% * 6.2092% (0.09 1.33 9.00) = 6.209% kept HG3 LYS+ 63 - HD3 PRO 52 12.500% * 4.3044% (0.11 0.78 0.02) = 4.304% kept Peak 2410 (0.91, 4.00, 70.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2414 (0.68, 4.00, 70.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2416 (0.70, 0.39, 29.23 ppm): 24 chemical-shift based assignments, quality = 0.702, support = 4.93, residual support = 82.3: O QG2 ILE 48 - HG12 ILE 48 4.167% * 53.6017% (0.78 10.0 4.79 86.40) = 53.602% kept O QG2 ILE 48 - HG13 ILE 48 4.167% * 41.3297% (0.60 10.0 5.62 86.40) = 41.330% kept HG LEU 67 - HG12 ILE 48 4.167% * 2.5572% (0.87 1.0 0.86 6.05) = 2.557% kept HG LEU 67 - HG13 ILE 48 4.167% * 1.8980% (0.67 1.0 0.83 6.05) = 1.898% kept HB2 LEU 9 - HG12 ILE 48 4.167% * 0.0606% (0.88 1.0 0.02 0.02) = 0.061% HG2 PRO 59 - HG12 ILE 48 4.167% * 0.0606% (0.88 1.0 0.02 0.02) = 0.061% QG2 ILE 101 - HG12 ILE 48 4.167% * 0.0585% (0.85 1.0 0.02 0.02) = 0.058% HB2 LEU 9 - HG13 ILE 48 4.167% * 0.0467% (0.68 1.0 0.02 0.02) = 0.047% HG2 PRO 59 - HG13 ILE 48 4.167% * 0.0467% (0.68 1.0 0.02 0.02) = 0.047% QG2 ILE 101 - HG13 ILE 48 4.167% * 0.0451% (0.66 1.0 0.02 0.02) = 0.045% QD1 ILE 19 - HG12 ILE 48 4.167% * 0.0350% (0.51 1.0 0.02 0.02) = 0.035% QG2 VAL 94 - HG12 ILE 48 4.167% * 0.0301% (0.44 1.0 0.02 0.02) = 0.030% HG12 ILE 19 - HG12 ILE 48 4.167% * 0.0277% (0.40 1.0 0.02 0.02) = 0.028% QD1 ILE 19 - HG13 ILE 48 4.167% * 0.0270% (0.39 1.0 0.02 0.02) = 0.027% QG2 VAL 40 - HG12 ILE 48 4.167% * 0.0254% (0.37 1.0 0.02 0.02) = 0.025% QG2 VAL 94 - HG13 ILE 48 4.167% * 0.0232% (0.34 1.0 0.02 0.02) = 0.023% HG12 ILE 19 - HG13 ILE 48 4.167% * 0.0214% (0.31 1.0 0.02 0.02) = 0.021% HG2 LYS+ 120 - HG12 ILE 48 4.167% * 0.0211% (0.31 1.0 0.02 0.02) = 0.021% QG2 VAL 40 - HG13 ILE 48 4.167% * 0.0196% (0.29 1.0 0.02 0.02) = 0.020% HG2 LYS+ 120 - HG13 ILE 48 4.167% * 0.0163% (0.24 1.0 0.02 0.02) = 0.016% QD2 LEU 9 - HG12 ILE 48 4.167% * 0.0138% (0.20 1.0 0.02 0.02) = 0.014% QD1 ILE 68 - HG12 ILE 48 4.167% * 0.0138% (0.20 1.0 0.02 0.02) = 0.014% QD2 LEU 9 - HG13 ILE 48 4.167% * 0.0106% (0.15 1.0 0.02 0.02) = 0.011% QD1 ILE 68 - HG13 ILE 48 4.167% * 0.0106% (0.15 1.0 0.02 0.02) = 0.011% Peak 2419 (0.39, 1.46, 29.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2421 (0.39, 0.39, 29.23 ppm): 2 diagonal assignments: HG12 ILE 48 - HG12 ILE 48 (0.85) kept HG13 ILE 48 - HG13 ILE 48 (0.27) 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): 21 chemical-shift based assignments, quality = 0.605, support = 2.49, residual support = 16.4: HE21 GLN 16 - HD3 LYS+ 32 4.762% * 35.3991% (0.93 2.64 10.54) = 35.399% kept QE PHE 34 - HD3 LYS+ 32 4.762% * 23.4073% (0.54 3.00 12.58) = 23.407% kept HZ PHE 34 - HD3 LYS+ 32 4.762% * 19.1749% (0.54 2.46 12.58) = 19.175% kept QD PHE 34 - HD3 LYS+ 32 4.762% * 6.1216% (0.17 2.54 12.58) = 6.122% kept HZ2 TRP 51 - HD3 LYS+ 32 4.762% * 4.2949% (0.54 0.55 0.33) = 4.295% kept HE21 GLN 16 - HD3 LYS+ 60 4.762% * 2.8944% (0.29 0.69 0.12) = 2.894% kept HE21 GLN 16 - HD3 PRO 52 4.762% * 2.5140% (0.02 7.09 258.54) = 2.514% kept QE PHE 34 - HD3 LYS+ 60 4.762% * 1.4692% (0.17 0.60 0.02) = 1.469% kept HZ PHE 34 - HD3 LYS+ 60 4.762% * 0.9268% (0.17 0.38 0.02) = 0.927% HZ2 TRP 51 - HD3 PRO 52 4.762% * 0.7691% (0.01 3.73 45.43) = 0.769% HE22 GLN 102 - HD3 PRO 52 4.762% * 0.5497% (0.01 2.66 8.09) = 0.550% HE ARG+ 53 - HD3 LYS+ 32 4.762% * 0.5057% (0.47 0.08 0.02) = 0.506% HZ PHE 34 - HD3 PRO 52 4.762% * 0.4514% (0.01 2.19 9.66) = 0.451% HE ARG+ 53 - HD3 PRO 52 4.762% * 0.4128% (0.01 2.33 21.15) = 0.413% QE PHE 34 - HD3 PRO 52 4.762% * 0.3675% (0.01 1.78 9.66) = 0.367% QD PHE 34 - HD3 LYS+ 60 4.762% * 0.2914% (0.05 0.38 0.02) = 0.291% HE22 GLN 102 - HD3 LYS+ 32 4.762% * 0.1561% (0.54 0.02 0.02) = 0.156% QD PHE 34 - HD3 PRO 52 4.762% * 0.1536% (0.00 2.41 9.66) = 0.154% HZ2 TRP 51 - HD3 LYS+ 60 4.762% * 0.0491% (0.17 0.02 0.02) = 0.049% HE22 GLN 102 - HD3 LYS+ 60 4.762% * 0.0491% (0.17 0.02 0.02) = 0.049% HE ARG+ 53 - HD3 LYS+ 60 4.762% * 0.0422% (0.15 0.02 0.02) = 0.042% Peak 2434 (4.52, 1.58, 28.84 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2435 (3.10, 3.08, 28.99 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 2436 (2.06, 2.10, 28.82 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2437 (2.05, 2.02, 29.04 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2440 (1.59, 1.58, 28.87 ppm): 3 diagonal assignments: HD3 LYS+ 60 - HD3 LYS+ 60 (0.33) kept HD3 LYS+ 32 - HD3 LYS+ 32 (0.20) kept HD3 PRO 52 - HD3 PRO 52 (0.00) kept Peak 2441 (8.27, 4.15, 70.06 ppm): 10 chemical-shift based assignments, quality = 0.0875, support = 1.41, residual support = 12.5: O HN THR 106 - HB THR 106 10.000% * 96.5123% (0.09 10.0 1.45 12.91) = 96.512% kept HN HIS+ 7 - HB THR 106 10.000% * 2.4262% (0.16 1.0 0.20 0.02) = 2.426% kept HN ASN 89 - HB THR 106 10.000% * 0.2329% (0.15 1.0 0.02 0.02) = 0.233% HN GLN 16 - HB THR 106 10.000% * 0.2263% (0.15 1.0 0.02 0.02) = 0.226% HN ASP- 115 - HB THR 106 10.000% * 0.1530% (0.10 1.0 0.02 0.02) = 0.153% HN HIS+ 8 - HB THR 106 10.000% * 0.1530% (0.10 1.0 0.02 0.02) = 0.153% HN ASP- 28 - HB THR 106 10.000% * 0.1429% (0.09 1.0 0.02 0.02) = 0.143% HN LEU 9 - HB THR 106 10.000% * 0.0702% (0.05 1.0 0.02 0.02) = 0.070% HN ALA 91 - HB THR 106 10.000% * 0.0442% (0.03 1.0 0.02 0.02) = 0.044% HN GLU- 12 - HB THR 106 10.000% * 0.0389% (0.03 1.0 0.02 0.02) = 0.039% Peak 2442 (7.87, 4.04, 70.02 ppm): 6 chemical-shift based assignments, quality = 0.364, support = 3.26, residual support = 11.1: O HN THR 38 - HB THR 38 16.667% * 94.5943% (0.37 10.0 3.39 11.58) = 94.594% kept HE22 GLN 16 - HB THR 38 16.667% * 5.1571% (0.35 1.0 1.14 1.97) = 5.157% kept HN LEU 90 - HB THR 38 16.667% * 0.0978% (0.38 1.0 0.02 0.02) = 0.098% HN LYS+ 44 - HB THR 38 16.667% * 0.0792% (0.31 1.0 0.02 0.22) = 0.079% HD22 ASN 89 - HB THR 38 16.667% * 0.0531% (0.21 1.0 0.02 0.02) = 0.053% HE21 GLN 16 - HB THR 38 16.667% * 0.0185% (0.07 1.0 0.02 1.97) = 0.019% Peak 2445 (4.36, 1.57, 28.63 ppm): 15 chemical-shift based assignments, quality = 0.163, support = 1.05, residual support = 9.12: HA LYS+ 60 - HD3 LYS+ 60 6.667% * 35.9550% (0.21 1.00 11.74) = 35.955% kept HD3 PRO 52 - HD3 LYS+ 60 6.667% * 27.1701% (0.11 1.39 6.52) = 27.170% kept HB THR 61 - HD3 LYS+ 60 6.667% * 26.7010% (0.13 1.17 11.71) = 26.701% kept HA LYS+ 117 - HD3 LYS+ 60 6.667% * 1.1124% (0.33 0.02 0.02) = 1.112% kept HA VAL 73 - HD3 LYS+ 60 6.667% * 1.1097% (0.32 0.02 0.02) = 1.110% kept HA MET 1 - HD3 LYS+ 60 6.667% * 1.0904% (0.32 0.02 0.02) = 1.090% kept HA2 GLY 26 - HD3 LYS+ 60 6.667% * 1.0904% (0.32 0.02 0.02) = 1.090% kept HB3 HIS+ 4 - HD3 LYS+ 60 6.667% * 1.0269% (0.30 0.02 0.02) = 1.027% kept HA1 GLY 26 - HD3 LYS+ 60 6.667% * 1.0269% (0.30 0.02 0.02) = 1.027% kept HA HIS+ 3 - HD3 LYS+ 60 6.667% * 0.9292% (0.27 0.02 0.02) = 0.929% HA THR 38 - HD3 LYS+ 60 6.667% * 0.8501% (0.25 0.02 0.02) = 0.850% HA ALA 37 - HD3 LYS+ 60 6.667% * 0.6298% (0.18 0.02 0.02) = 0.630% HA ASN 57 - HD3 LYS+ 60 6.667% * 0.5853% (0.17 0.02 0.02) = 0.585% HA VAL 94 - HD3 LYS+ 60 6.667% * 0.3795% (0.11 0.02 0.17) = 0.379% HA TRP 51 - HD3 LYS+ 60 6.667% * 0.3433% (0.10 0.02 0.02) = 0.343% Peak 2450 (4.17, 4.16, 70.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2454 (4.03, 4.03, 70.09 ppm): 1 diagonal assignment: HB THR 38 - HB THR 38 (0.61) kept Peak 2460 (2.91, 1.57, 28.65 ppm): 5 chemical-shift based assignments, quality = 0.287, support = 1.05, residual support = 10.9: O HE3 LYS+ 60 - HD3 LYS+ 60 20.000% * 84.8950% (0.28 10.0 1.00 11.74) = 84.895% kept HD3 PRO 52 - HD3 LYS+ 60 20.000% * 14.6875% (0.35 1.0 1.39 6.52) = 14.687% kept HG3 MET 97 - HD3 LYS+ 60 20.000% * 0.1526% (0.25 1.0 0.02 0.02) = 0.153% HA1 GLY 58 - HD3 LYS+ 60 20.000% * 0.1481% (0.24 1.0 0.02 0.17) = 0.148% HB2 HIS+ 98 - HD3 LYS+ 60 20.000% * 0.1169% (0.19 1.0 0.02 0.02) = 0.117% Peak 2461 (2.91, 1.50, 28.77 ppm): 5 chemical-shift based assignments, quality = 0.856, support = 2.1, residual support = 3.85: O HD3 PRO 52 - HG3 PRO 52 20.000% * 99.3225% (0.86 10.0 2.12 3.87) = 99.323% kept HA1 GLY 58 - HG3 PRO 52 20.000% * 0.4992% (0.62 1.0 0.14 6.47) = 0.499% HB2 HIS+ 98 - HG3 PRO 52 20.000% * 0.0841% (0.73 1.0 0.02 2.32) = 0.084% HE3 LYS+ 60 - HG3 PRO 52 20.000% * 0.0511% (0.44 1.0 0.02 6.52) = 0.051% HG3 MET 97 - HG3 PRO 52 20.000% * 0.0432% (0.37 1.0 0.02 1.00) = 0.043% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2465 (1.86, 1.58, 28.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2466 (1.63, 0.92, 28.65 ppm): 30 chemical-shift based assignments, quality = 0.436, support = 2.01, residual support = 18.2: HB2 LEU 67 - HG13 ILE 68 3.333% * 41.0331% (0.59 2.61 17.92) = 41.033% kept HB2 LEU 67 - HG12 ILE 68 3.333% * 17.4649% (0.34 1.95 17.92) = 17.465% kept HD2 LYS+ 120 - HG13 ILE 68 3.333% * 12.5964% (0.59 0.79 5.54) = 12.596% kept HD3 PRO 52 - HG13 ILE 68 3.333% * 9.4658% (0.10 3.60 49.85) = 9.466% kept HD2 LYS+ 120 - HG12 ILE 68 3.333% * 5.8147% (0.34 0.64 5.54) = 5.815% kept HD3 PRO 52 - HG12 ILE 68 3.333% * 3.8970% (0.06 2.61 49.85) = 3.897% kept HB ILE 100 - HG13 ILE 68 3.333% * 3.3582% (0.58 0.22 0.97) = 3.358% kept HB ILE 100 - HG12 ILE 68 3.333% * 3.1279% (0.33 0.35 0.97) = 3.128% kept HG LEU 23 - HG12 ILE 68 3.333% * 0.8706% (0.34 0.10 0.02) = 0.871% HG LEU 23 - HG13 ILE 68 3.333% * 0.3177% (0.59 0.02 0.02) = 0.318% HG12 ILE 101 - HG13 ILE 68 3.333% * 0.3149% (0.59 0.02 0.02) = 0.315% HG3 LYS+ 78 - HG13 ILE 68 3.333% * 0.2544% (0.48 0.02 0.02) = 0.254% HG12 ILE 101 - HG12 ILE 68 3.333% * 0.1792% (0.34 0.02 0.02) = 0.179% HG3 LYS+ 78 - HG12 ILE 68 3.333% * 0.1448% (0.27 0.02 0.02) = 0.145% HG2 LYS+ 110 - HG13 ILE 68 3.333% * 0.1424% (0.27 0.02 0.02) = 0.142% HG3 LYS+ 110 - HG13 ILE 68 3.333% * 0.1306% (0.24 0.02 0.02) = 0.131% HB3 ARG+ 22 - HG13 ILE 68 3.333% * 0.1192% (0.22 0.02 1.02) = 0.119% HB3 MET 97 - HG13 ILE 68 3.333% * 0.0981% (0.18 0.02 0.02) = 0.098% HB3 LEU 17 - HG13 ILE 68 3.333% * 0.0883% (0.17 0.02 0.02) = 0.088% HG2 LYS+ 110 - HG12 ILE 68 3.333% * 0.0811% (0.15 0.02 0.02) = 0.081% HG3 LYS+ 110 - HG12 ILE 68 3.333% * 0.0743% (0.14 0.02 0.02) = 0.074% HB3 ARG+ 22 - HG12 ILE 68 3.333% * 0.0679% (0.13 0.02 1.02) = 0.068% HD3 LYS+ 32 - HG13 ILE 68 3.333% * 0.0629% (0.12 0.02 0.02) = 0.063% HB3 MET 97 - HG12 ILE 68 3.333% * 0.0558% (0.10 0.02 0.02) = 0.056% HB3 LEU 17 - HG12 ILE 68 3.333% * 0.0503% (0.09 0.02 0.02) = 0.050% HB2 HIS+ 8 - HG13 ILE 68 3.333% * 0.0490% (0.09 0.02 0.02) = 0.049% HG3 ARG+ 84 - HG13 ILE 68 3.333% * 0.0490% (0.09 0.02 0.02) = 0.049% HD3 LYS+ 32 - HG12 ILE 68 3.333% * 0.0358% (0.07 0.02 0.02) = 0.036% HB2 HIS+ 8 - HG12 ILE 68 3.333% * 0.0279% (0.05 0.02 0.02) = 0.028% HG3 ARG+ 84 - HG12 ILE 68 3.333% * 0.0279% (0.05 0.02 0.02) = 0.028% Peak 2469 (1.57, 1.34, 28.44 ppm): 36 chemical-shift based assignments, quality = 0.632, support = 3.39, residual support = 27.6: O HB ILE 19 - HG13 ILE 19 2.778% * 83.4681% (0.73 10.0 1.00 3.36 24.97) = 83.468% kept T HD3 PRO 52 - HG13 ILE 19 2.778% * 12.0324% (0.10 1.0 10.00 4.51 55.16) = 12.032% kept HB2 PRO 31 - HG13 ILE 19 2.778% * 2.0570% (0.65 1.0 1.00 0.55 0.13) = 2.057% kept T HD3 PRO 52 - HB2 LYS+ 120 2.778% * 1.2314% (0.01 1.0 10.00 2.25 9.87) = 1.231% kept HD3 PRO 52 - QB ALA 103 2.778% * 0.5252% (0.02 1.0 1.00 4.29 22.09) = 0.525% HG LEU 17 - HG13 ILE 19 2.778% * 0.0833% (0.72 1.0 1.00 0.02 0.63) = 0.083% HG3 LYS+ 60 - HG13 ILE 19 2.778% * 0.0833% (0.72 1.0 1.00 0.02 0.02) = 0.083% HD3 LYS+ 60 - HG13 ILE 19 2.778% * 0.0818% (0.71 1.0 1.00 0.02 0.02) = 0.082% HB3 LEU 90 - HG13 ILE 19 2.778% * 0.0540% (0.47 1.0 1.00 0.02 0.02) = 0.054% HB3 LEU 9 - HG13 ILE 19 2.778% * 0.0540% (0.47 1.0 1.00 0.02 0.02) = 0.054% HG13 ILE 29 - HG13 ILE 19 2.778% * 0.0439% (0.38 1.0 1.00 0.02 0.02) = 0.044% HB3 LYS+ 32 - HG13 ILE 19 2.778% * 0.0406% (0.35 1.0 1.00 0.02 0.02) = 0.041% QG2 THR 24 - HG13 ILE 19 2.778% * 0.0343% (0.30 1.0 1.00 0.02 0.02) = 0.034% HB ILE 19 - QB ALA 103 2.778% * 0.0170% (0.15 1.0 1.00 0.02 0.02) = 0.017% HG LEU 17 - QB ALA 103 2.778% * 0.0170% (0.15 1.0 1.00 0.02 0.02) = 0.017% HG3 LYS+ 60 - QB ALA 103 2.778% * 0.0170% (0.15 1.0 1.00 0.02 0.02) = 0.017% HD3 LYS+ 60 - QB ALA 103 2.778% * 0.0167% (0.14 1.0 1.00 0.02 0.02) = 0.017% HB2 PRO 31 - QB ALA 103 2.778% * 0.0152% (0.13 1.0 1.00 0.02 0.02) = 0.015% HB3 LEU 23 - HG13 ILE 19 2.778% * 0.0129% (0.11 1.0 1.00 0.02 0.02) = 0.013% HB3 LEU 90 - QB ALA 103 2.778% * 0.0110% (0.10 1.0 1.00 0.02 0.02) = 0.011% HB3 LEU 9 - QB ALA 103 2.778% * 0.0110% (0.10 1.0 1.00 0.02 0.02) = 0.011% HG13 ILE 29 - QB ALA 103 2.778% * 0.0089% (0.08 1.0 1.00 0.02 0.02) = 0.009% HB ILE 19 - HB2 LYS+ 120 2.778% * 0.0085% (0.07 1.0 1.00 0.02 0.02) = 0.009% HG LEU 17 - HB2 LYS+ 120 2.778% * 0.0085% (0.07 1.0 1.00 0.02 0.02) = 0.009% HG3 LYS+ 60 - HB2 LYS+ 120 2.778% * 0.0085% (0.07 1.0 1.00 0.02 0.02) = 0.009% HD3 LYS+ 60 - HB2 LYS+ 120 2.778% * 0.0084% (0.07 1.0 1.00 0.02 0.02) = 0.008% HB3 LYS+ 32 - QB ALA 103 2.778% * 0.0083% (0.07 1.0 1.00 0.02 0.02) = 0.008% HB2 PRO 31 - HB2 LYS+ 120 2.778% * 0.0077% (0.07 1.0 1.00 0.02 0.02) = 0.008% QG2 THR 24 - QB ALA 103 2.778% * 0.0070% (0.06 1.0 1.00 0.02 0.02) = 0.007% HB3 LEU 90 - HB2 LYS+ 120 2.778% * 0.0055% (0.05 1.0 1.00 0.02 0.02) = 0.006% HB3 LEU 9 - HB2 LYS+ 120 2.778% * 0.0055% (0.05 1.0 1.00 0.02 0.02) = 0.006% HG13 ILE 29 - HB2 LYS+ 120 2.778% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 32 - HB2 LYS+ 120 2.778% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 24 - HB2 LYS+ 120 2.778% * 0.0035% (0.03 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 23 - QB ALA 103 2.778% * 0.0026% (0.02 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 23 - HB2 LYS+ 120 2.778% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 2470 (1.50, 1.49, 28.64 ppm): 1 diagonal assignment: HG3 PRO 52 - HG3 PRO 52 (0.81) kept 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): 11 chemical-shift based assignments, quality = 0.325, support = 1.88, residual support = 7.96: O T QG2 THR 38 - HB THR 38 9.091% * 50.1253% (0.33 10.0 10.00 1.89 11.58) = 50.125% kept T QB ALA 37 - HB THR 38 9.091% * 48.3931% (0.33 1.0 10.00 1.93 4.45) = 48.393% kept HG3 LYS+ 108 - HB THR 38 9.091% * 0.7490% (0.37 1.0 1.00 0.26 0.02) = 0.749% HG LEU 74 - HB THR 38 9.091% * 0.4739% (0.14 1.0 1.00 0.43 0.15) = 0.474% HD3 LYS+ 44 - HB THR 38 9.091% * 0.0566% (0.37 1.0 1.00 0.02 0.22) = 0.057% QB ALA 42 - HB THR 38 9.091% * 0.0463% (0.30 1.0 1.00 0.02 0.57) = 0.046% HD3 LYS+ 113 - HB THR 38 9.091% * 0.0442% (0.29 1.0 1.00 0.02 0.02) = 0.044% HG3 LYS+ 55 - HB THR 38 9.091% * 0.0420% (0.28 1.0 1.00 0.02 0.02) = 0.042% HB3 LYS+ 60 - HB THR 38 9.091% * 0.0281% (0.19 1.0 1.00 0.02 0.02) = 0.028% HG LEU 90 - HB THR 38 9.091% * 0.0238% (0.16 1.0 1.00 0.02 0.02) = 0.024% HD3 LYS+ 20 - HB THR 38 9.091% * 0.0178% (0.12 1.0 1.00 0.02 0.02) = 0.018% Peak 2473 (1.42, 1.57, 28.60 ppm): 11 chemical-shift based assignments, quality = 0.102, support = 1.26, residual support = 11.4: O HB3 LYS+ 60 - HD3 LYS+ 60 9.091% * 96.9613% (0.11 10.0 1.30 11.74) = 96.961% kept HG LEU 74 - HD3 LYS+ 60 9.091% * 0.6295% (0.10 1.0 0.09 0.15) = 0.629% HD3 LYS+ 44 - HD3 LYS+ 60 9.091% * 0.3424% (0.24 1.0 0.02 0.02) = 0.342% HG3 LYS+ 108 - HD3 LYS+ 60 9.091% * 0.3424% (0.24 1.0 0.02 0.02) = 0.342% QB ALA 37 - HD3 LYS+ 60 9.091% * 0.3342% (0.24 1.0 0.02 0.02) = 0.334% QG2 THR 38 - HD3 LYS+ 60 9.091% * 0.3342% (0.24 1.0 0.02 0.02) = 0.334% QB ALA 42 - HD3 LYS+ 60 9.091% * 0.3140% (0.22 1.0 0.02 0.02) = 0.314% HD3 LYS+ 113 - HD3 LYS+ 60 9.091% * 0.2486% (0.18 1.0 0.02 0.02) = 0.249% HG3 LYS+ 55 - HD3 LYS+ 60 9.091% * 0.2342% (0.17 1.0 0.02 0.02) = 0.234% HD3 LYS+ 20 - HD3 LYS+ 60 9.091% * 0.1359% (0.10 1.0 0.02 0.02) = 0.136% HG LEU 90 - HD3 LYS+ 60 9.091% * 0.1235% (0.09 1.0 0.02 0.02) = 0.123% Peak 2474 (1.17, 4.16, 70.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2475 (1.18, 1.49, 28.63 ppm): 6 chemical-shift based assignments, quality = 0.737, support = 1.01, residual support = 119.2: HG LEU 74 - HG3 PRO 52 16.667% * 39.5463% (0.80 1.11 147.26) = 39.546% kept HB2 LEU 74 - HG3 PRO 52 16.667% * 32.2769% (0.64 1.14 147.26) = 32.277% kept HB ILE 68 - HG3 PRO 52 16.667% * 26.8727% (0.80 0.75 49.85) = 26.873% kept HB3 LYS+ 66 - HG3 PRO 52 16.667% * 0.5946% (0.67 0.02 11.36) = 0.595% QG2 THR 106 - HG3 PRO 52 16.667% * 0.4804% (0.54 0.02 5.35) = 0.480% HG3 PRO 59 - HG3 PRO 52 16.667% * 0.2292% (0.26 0.02 3.31) = 0.229% 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): 8 chemical-shift based assignments, quality = 0.224, support = 0.326, residual support = 7.81: HG3 PRO 59 - HD3 LYS+ 60 12.500% * 63.4195% (0.26 0.40 12.24) = 63.420% kept HG LEU 74 - HD3 LYS+ 60 12.500% * 14.3507% (0.26 0.09 0.15) = 14.351% kept QB ALA 33 - HD3 LYS+ 60 12.500% * 13.4522% (0.05 0.42 0.02) = 13.452% kept QG2 THR 106 - HD3 LYS+ 60 12.500% * 2.3364% (0.19 0.02 0.02) = 2.336% kept HD3 LYS+ 111 - HD3 LYS+ 60 12.500% * 1.9516% (0.16 0.02 0.02) = 1.952% kept HB2 LEU 74 - HD3 LYS+ 60 12.500% * 1.9516% (0.16 0.02 0.15) = 1.952% kept HB3 LYS+ 66 - HD3 LYS+ 60 12.500% * 1.8216% (0.15 0.02 0.98) = 1.822% kept HG3 LYS+ 32 - HD3 LYS+ 60 12.500% * 0.7163% (0.06 0.02 0.02) = 0.716% Peak 2478 (0.93, 1.58, 28.57 ppm): 14 chemical-shift based assignments, quality = 0.0961, support = 0.0388, residual support = 0.0551: HG LEU 74 - HD3 LYS+ 60 7.143% * 26.7131% (0.09 0.09 0.15) = 26.713% kept QD1 LEU 17 - HD3 LYS+ 60 7.143% * 8.9919% (0.13 0.02 0.02) = 8.992% kept QG1 VAL 105 - HD3 LYS+ 60 7.143% * 8.9720% (0.13 0.02 0.02) = 8.972% kept HG12 ILE 29 - HD3 LYS+ 60 7.143% * 7.5107% (0.11 0.02 0.02) = 7.511% kept QG2 VAL 62 - HD3 LYS+ 60 7.143% * 7.2002% (0.11 0.02 0.02) = 7.200% kept HG12 ILE 68 - HD3 LYS+ 60 7.143% * 6.5295% (0.10 0.02 0.02) = 6.529% kept QG2 ILE 29 - HD3 LYS+ 60 7.143% * 6.5295% (0.10 0.02 0.02) = 6.529% kept QG2 VAL 99 - HD3 LYS+ 60 7.143% * 6.1766% (0.09 0.02 0.02) = 6.177% kept HD3 LYS+ 120 - HD3 LYS+ 60 7.143% * 5.8169% (0.09 0.02 0.02) = 5.817% kept QG2 VAL 73 - HD3 LYS+ 60 7.143% * 5.8169% (0.09 0.02 0.02) = 5.817% kept HG3 LYS+ 63 - HD3 LYS+ 60 7.143% * 5.4539% (0.08 0.02 0.02) = 5.454% kept QD1 ILE 100 - HD3 LYS+ 60 7.143% * 1.5140% (0.02 0.02 0.02) = 1.514% kept HG13 ILE 68 - HD3 LYS+ 60 7.143% * 1.3874% (0.02 0.02 0.02) = 1.387% kept HG2 LYS+ 78 - HD3 LYS+ 60 7.143% * 1.3874% (0.02 0.02 0.02) = 1.387% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 2479 (0.91, 4.04, 70.01 ppm): 17 chemical-shift based assignments, quality = 0.323, support = 0.317, residual support = 0.376: QG2 VAL 73 - HB THR 38 5.882% * 30.3931% (0.32 0.45 0.64) = 30.393% kept HG LEU 74 - HB THR 38 5.882% * 27.3976% (0.30 0.43 0.15) = 27.398% kept QG1 VAL 80 - HB THR 38 5.882% * 18.4223% (0.32 0.27 0.74) = 18.422% kept QG1 VAL 40 - HB THR 38 5.882% * 4.5605% (0.13 0.17 0.02) = 4.561% kept HG2 LYS+ 78 - HB THR 38 5.882% * 2.2106% (0.53 0.02 0.02) = 2.211% kept HG13 ILE 68 - HB THR 38 5.882% * 2.2106% (0.53 0.02 0.02) = 2.211% kept QG2 VAL 87 - HB THR 38 5.882% * 2.2057% (0.52 0.02 0.02) = 2.206% kept QD1 LEU 67 - HB THR 38 5.882% * 2.1911% (0.52 0.02 0.02) = 2.191% kept QG1 VAL 47 - HB THR 38 5.882% * 2.1334% (0.51 0.02 0.02) = 2.133% kept QG2 VAL 105 - HB THR 38 5.882% * 2.0912% (0.50 0.02 0.02) = 2.091% kept HD3 LYS+ 120 - HB THR 38 5.882% * 1.3408% (0.32 0.02 0.02) = 1.341% kept QG2 VAL 99 - HB THR 38 5.882% * 1.2516% (0.30 0.02 0.02) = 1.252% kept QD1 ILE 100 - HB THR 38 5.882% * 1.0299% (0.25 0.02 0.02) = 1.030% kept QG1 VAL 122 - HB THR 38 5.882% * 0.9911% (0.24 0.02 0.02) = 0.991% QG2 VAL 125 - HB THR 38 5.882% * 0.6146% (0.15 0.02 0.02) = 0.615% QG2 VAL 47 - HB THR 38 5.882% * 0.6146% (0.15 0.02 0.02) = 0.615% QD1 LEU 17 - HB THR 38 5.882% * 0.3411% (0.08 0.02 0.02) = 0.341% Not enough support, support cutoff is 0.35 Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2482 (0.62, 1.58, 28.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2483 (9.31, 1.62, 28.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2485 (4.99, 1.38, 28.44 ppm): 4 chemical-shift based assignments, quality = 0.532, support = 1.74, residual support = 4.44: HA ILE 68 - HB2 LYS+ 120 25.000% * 77.5531% (0.55 2.13 5.54) = 77.553% kept HA ILE 68 - HG13 ILE 19 25.000% * 16.1661% (0.54 0.45 0.90) = 16.166% kept HA PHE 34 - HB2 LYS+ 120 25.000% * 5.8105% (0.36 0.24 0.02) = 5.811% kept HA PHE 34 - HG13 ILE 19 25.000% * 0.4703% (0.35 0.02 19.55) = 0.470% Peak 2486 (4.99, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.399, support = 2.93, residual support = 26.7: O HA ILE 68 - HG13 ILE 68 16.667% * 52.2046% (0.41 10.0 3.94 26.86) = 52.205% kept O HA ILE 68 - HG12 ILE 68 16.667% * 45.6559% (0.39 10.0 1.84 26.86) = 45.656% kept HA ILE 68 - QD1 LEU 67 16.667% * 2.0746% (0.19 1.0 1.75 17.92) = 2.075% kept HA PHE 34 - HG13 ILE 68 16.667% * 0.0270% (0.21 1.0 0.02 0.02) = 0.027% HA PHE 34 - HG12 ILE 68 16.667% * 0.0256% (0.20 1.0 0.02 0.02) = 0.026% HA PHE 34 - QD1 LEU 67 16.667% * 0.0123% (0.10 1.0 0.02 0.02) = 0.012% Peak 2487 (4.51, 2.91, 28.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2491 (2.92, 2.91, 28.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2495 (1.67, 0.68, 28.31 ppm): 12 chemical-shift based assignments, quality = 0.593, support = 1.52, residual support = 11.7: T HG2 LYS+ 66 - HG12 ILE 19 8.333% * 35.5396% (0.72 10.00 0.75 1.60) = 35.540% kept T HD3 LYS+ 55 - HG12 ILE 19 8.333% * 30.9952% (0.68 10.00 0.70 1.14) = 30.995% kept T HD3 PRO 52 - HG12 ILE 19 8.333% * 18.9028% (0.14 10.00 4.75 55.16) = 18.903% kept HB3 GLU- 18 - HG12 ILE 19 8.333% * 5.2462% (0.78 1.00 1.02 0.90) = 5.246% kept HB2 GLU- 18 - HG12 ILE 19 8.333% * 5.2346% (0.78 1.00 1.02 0.90) = 5.235% kept HD3 LYS+ 66 - HG12 ILE 19 8.333% * 2.1733% (0.63 1.00 0.53 1.60) = 2.173% kept HB3 MET 97 - HG12 ILE 19 8.333% * 1.6017% (0.22 1.00 1.12 13.06) = 1.602% kept HB3 MET 126 - HG12 ILE 19 8.333% * 0.0948% (0.72 1.00 0.02 0.02) = 0.095% HB VAL 99 - HG12 ILE 19 8.333% * 0.0891% (0.68 1.00 0.02 0.02) = 0.089% HB2 HIS+ 8 - HG12 ILE 19 8.333% * 0.0500% (0.38 1.00 0.02 0.02) = 0.050% HG3 ARG+ 84 - HG12 ILE 19 8.333% * 0.0500% (0.38 1.00 0.02 0.02) = 0.050% HB3 ARG+ 22 - HG12 ILE 19 8.333% * 0.0229% (0.17 1.00 0.02 0.11) = 0.023% Peak 2497 (1.38, 0.92, 28.42 ppm): 36 chemical-shift based assignments, quality = 0.347, support = 1.55, residual support = 5.38: HB2 LYS+ 120 - HG13 ILE 68 2.778% * 20.8090% (0.55 1.28 5.54) = 20.809% kept HB2 LYS+ 120 - HG12 ILE 68 2.778% * 19.6159% (0.47 1.41 5.54) = 19.616% kept HG LEU 74 - HG13 ILE 68 2.778% * 18.2556% (0.27 2.31 4.53) = 18.256% kept HG LEU 74 - HG12 ILE 68 2.778% * 13.0626% (0.23 1.93 4.53) = 13.063% kept HG LEU 74 - QD1 LEU 67 2.778% * 7.6135% (0.08 3.38 21.97) = 7.613% kept HB2 LYS+ 120 - QD1 LEU 67 2.778% * 3.5799% (0.16 0.77 0.02) = 3.580% kept HB3 LYS+ 20 - HG13 ILE 68 2.778% * 3.3445% (0.44 0.26 0.10) = 3.345% kept HD3 LYS+ 20 - HG13 ILE 68 2.778% * 3.3445% (0.44 0.26 0.10) = 3.345% kept HG13 ILE 19 - HG13 ILE 68 2.778% * 2.1674% (0.10 0.74 0.90) = 2.167% kept HB3 LYS+ 20 - HG12 ILE 68 2.778% * 2.0832% (0.37 0.19 0.10) = 2.083% kept HD3 LYS+ 20 - HG12 ILE 68 2.778% * 2.0832% (0.37 0.19 0.10) = 2.083% kept HG13 ILE 19 - HG12 ILE 68 2.778% * 1.5789% (0.09 0.62 0.90) = 1.579% kept HB2 LYS+ 20 - HG13 ILE 68 2.778% * 0.3298% (0.56 0.02 0.10) = 0.330% QG2 THR 39 - HG13 ILE 68 2.778% * 0.3183% (0.54 0.02 0.02) = 0.318% HB2 LYS+ 20 - HG12 ILE 68 2.778% * 0.2828% (0.48 0.02 0.10) = 0.283% QG2 THR 39 - HG12 ILE 68 2.778% * 0.2730% (0.46 0.02 0.02) = 0.273% QB ALA 91 - HG13 ILE 68 2.778% * 0.1148% (0.19 0.02 0.02) = 0.115% QB ALA 91 - HG12 ILE 68 2.778% * 0.0984% (0.17 0.02 0.02) = 0.098% HB2 LYS+ 20 - QD1 LEU 67 2.778% * 0.0939% (0.16 0.02 0.02) = 0.094% QB ALA 42 - HG13 ILE 68 2.778% * 0.0936% (0.16 0.02 0.02) = 0.094% QG2 THR 39 - QD1 LEU 67 2.778% * 0.0907% (0.15 0.02 0.02) = 0.091% QB ALA 42 - HG12 ILE 68 2.778% * 0.0802% (0.14 0.02 0.02) = 0.080% QB ALA 37 - HG13 ILE 68 2.778% * 0.0749% (0.13 0.02 0.02) = 0.075% QG2 THR 38 - HG13 ILE 68 2.778% * 0.0749% (0.13 0.02 0.02) = 0.075% HB3 LYS+ 20 - QD1 LEU 67 2.778% * 0.0732% (0.12 0.02 0.02) = 0.073% HD3 LYS+ 20 - QD1 LEU 67 2.778% * 0.0732% (0.12 0.02 0.02) = 0.073% HG3 ARG+ 22 - HG13 ILE 68 2.778% * 0.0666% (0.11 0.02 1.02) = 0.067% QB ALA 37 - HG12 ILE 68 2.778% * 0.0642% (0.11 0.02 0.02) = 0.064% QG2 THR 38 - HG12 ILE 68 2.778% * 0.0642% (0.11 0.02 0.02) = 0.064% HG3 ARG+ 22 - HG12 ILE 68 2.778% * 0.0571% (0.10 0.02 1.02) = 0.057% QB ALA 91 - QD1 LEU 67 2.778% * 0.0327% (0.06 0.02 0.02) = 0.033% QB ALA 42 - QD1 LEU 67 2.778% * 0.0266% (0.05 0.02 0.02) = 0.027% QG2 THR 38 - QD1 LEU 67 2.778% * 0.0213% (0.04 0.02 0.02) = 0.021% QB ALA 37 - QD1 LEU 67 2.778% * 0.0213% (0.04 0.02 0.02) = 0.021% HG3 ARG+ 22 - QD1 LEU 67 2.778% * 0.0190% (0.03 0.02 0.02) = 0.019% HG13 ILE 19 - QD1 LEU 67 2.778% * 0.0168% (0.03 0.02 0.02) = 0.017% Peak 2498 (0.91, 1.39, 28.32 ppm): 32 chemical-shift based assignments, quality = 0.734, support = 0.954, residual support = 6.37: O HD3 LYS+ 120 - HB2 LYS+ 120 3.125% * 72.7415% (0.78 10.0 1.00 7.97) = 72.742% kept HG13 ILE 68 - HB2 LYS+ 120 3.125% * 9.0166% (0.76 1.0 1.28 5.54) = 9.017% kept QD1 LEU 67 - HB2 LYS+ 120 3.125% * 5.0276% (0.70 1.0 0.77 0.02) = 5.028% kept QG2 VAL 99 - HB2 LYS+ 120 3.125% * 3.8644% (0.76 1.0 0.55 0.02) = 3.864% kept QD1 ILE 100 - HB2 LYS+ 120 3.125% * 1.8647% (0.32 1.0 0.63 2.84) = 1.865% kept HG LEU 74 - HG13 ILE 19 3.125% * 1.7933% (0.17 1.0 1.12 0.22) = 1.793% kept HG13 ILE 68 - HG13 ILE 19 3.125% * 1.7063% (0.25 1.0 0.74 0.90) = 1.706% kept QG2 VAL 73 - HB2 LYS+ 120 3.125% * 1.6390% (0.78 1.0 0.23 0.02) = 1.639% kept HG LEU 74 - HB2 LYS+ 120 3.125% * 1.1768% (0.52 1.0 0.24 0.22) = 1.177% kept HG2 LYS+ 78 - HB2 LYS+ 120 3.125% * 0.1407% (0.76 1.0 0.02 0.02) = 0.141% QG2 VAL 87 - HB2 LYS+ 120 3.125% * 0.1355% (0.73 1.0 0.02 0.02) = 0.135% QG1 VAL 47 - HB2 LYS+ 120 3.125% * 0.1178% (0.63 1.0 0.02 0.02) = 0.118% QG2 VAL 105 - HB2 LYS+ 120 3.125% * 0.1114% (0.60 1.0 0.02 0.02) = 0.111% QD1 LEU 17 - HB2 LYS+ 120 3.125% * 0.0609% (0.33 1.0 0.02 0.02) = 0.061% QG1 VAL 105 - HB2 LYS+ 120 3.125% * 0.0553% (0.30 1.0 0.02 0.02) = 0.055% QG1 VAL 80 - HB2 LYS+ 120 3.125% * 0.0501% (0.27 1.0 0.02 0.84) = 0.050% QG2 VAL 73 - HG13 ILE 19 3.125% * 0.0480% (0.26 1.0 0.02 0.02) = 0.048% HD3 LYS+ 120 - HG13 ILE 19 3.125% * 0.0480% (0.26 1.0 0.02 0.02) = 0.048% QG2 VAL 99 - HG13 ILE 19 3.125% * 0.0464% (0.25 1.0 0.02 0.02) = 0.046% HG2 LYS+ 78 - HG13 ILE 19 3.125% * 0.0464% (0.25 1.0 0.02 0.02) = 0.046% QG2 VAL 87 - HG13 ILE 19 3.125% * 0.0447% (0.24 1.0 0.02 0.02) = 0.045% QD1 LEU 67 - HG13 ILE 19 3.125% * 0.0428% (0.23 1.0 0.02 0.02) = 0.043% QG1 VAL 47 - HG13 ILE 19 3.125% * 0.0388% (0.21 1.0 0.02 0.02) = 0.039% QG2 VAL 105 - HG13 ILE 19 3.125% * 0.0367% (0.20 1.0 0.02 0.02) = 0.037% QG1 VAL 122 - HB2 LYS+ 120 3.125% * 0.0321% (0.17 1.0 0.02 0.02) = 0.032% HG12 ILE 29 - HB2 LYS+ 120 3.125% * 0.0220% (0.12 1.0 0.02 0.02) = 0.022% QD1 LEU 17 - HG13 ILE 19 3.125% * 0.0201% (0.11 1.0 0.02 0.63) = 0.020% QD1 ILE 100 - HG13 ILE 19 3.125% * 0.0196% (0.11 1.0 0.02 0.02) = 0.020% QG1 VAL 105 - HG13 ILE 19 3.125% * 0.0182% (0.10 1.0 0.02 0.02) = 0.018% QG1 VAL 80 - HG13 ILE 19 3.125% * 0.0165% (0.09 1.0 0.02 0.02) = 0.017% QG1 VAL 122 - HG13 ILE 19 3.125% * 0.0106% (0.06 1.0 0.02 0.02) = 0.011% HG12 ILE 29 - HG13 ILE 19 3.125% * 0.0072% (0.04 1.0 0.02 0.02) = 0.007% Peak 2499 (0.92, 0.92, 28.38 ppm): 3 diagonal assignments: HG13 ILE 68 - HG13 ILE 68 (0.26) kept HG12 ILE 68 - HG12 ILE 68 (0.14) kept QD1 LEU 67 - QD1 LEU 67 (0.09) kept Peak 2500 (0.73, 0.92, 28.40 ppm): 30 chemical-shift based assignments, quality = 0.493, support = 3.68, residual support = 24.8: O QD1 ILE 68 - HG13 ILE 68 3.333% * 50.7229% (0.57 10.0 4.26 26.86) = 50.723% kept O QD1 ILE 68 - HG12 ILE 68 3.333% * 39.2569% (0.44 10.0 3.55 26.86) = 39.257% kept HG2 LYS+ 120 - HG13 ILE 68 3.333% * 3.3738% (0.54 1.0 1.40 5.54) = 3.374% kept HG2 LYS+ 120 - HG12 ILE 68 3.333% * 2.2611% (0.42 1.0 1.22 5.54) = 2.261% kept QD1 ILE 68 - QD1 LEU 67 3.333% * 1.7067% (0.20 1.0 1.93 17.92) = 1.707% kept HG LEU 74 - HG13 ILE 68 3.333% * 1.0002% (0.10 1.0 2.31 4.53) = 1.000% kept HG LEU 74 - HG12 ILE 68 3.333% * 0.6459% (0.08 1.0 1.93 4.53) = 0.646% HG LEU 74 - QD1 LEU 67 3.333% * 0.5096% (0.03 1.0 3.38 21.97) = 0.510% QD2 LEU 9 - HG13 ILE 68 3.333% * 0.0507% (0.57 1.0 0.02 0.02) = 0.051% QD1 LEU 9 - HG13 ILE 68 3.333% * 0.0491% (0.55 1.0 0.02 0.02) = 0.049% QG2 VAL 40 - HG13 ILE 68 3.333% * 0.0456% (0.51 1.0 0.02 0.02) = 0.046% HG3 LYS+ 66 - HG13 ILE 68 3.333% * 0.0441% (0.49 1.0 0.02 0.02) = 0.044% QD2 LEU 9 - HG12 ILE 68 3.333% * 0.0393% (0.44 1.0 0.02 0.02) = 0.039% QD1 LEU 9 - HG12 ILE 68 3.333% * 0.0380% (0.43 1.0 0.02 0.02) = 0.038% QG2 VAL 40 - HG12 ILE 68 3.333% * 0.0353% (0.40 1.0 0.02 0.02) = 0.035% HG3 LYS+ 66 - HG12 ILE 68 3.333% * 0.0341% (0.38 1.0 0.02 0.02) = 0.034% QG2 ILE 48 - HG13 ILE 68 3.333% * 0.0228% (0.26 1.0 0.02 0.02) = 0.023% QD2 LEU 9 - QD1 LEU 67 3.333% * 0.0176% (0.20 1.0 0.02 0.02) = 0.018% QG2 ILE 48 - HG12 ILE 68 3.333% * 0.0176% (0.20 1.0 0.02 0.02) = 0.018% QG2 ILE 101 - HG13 ILE 68 3.333% * 0.0173% (0.19 1.0 0.02 0.02) = 0.017% QD1 LEU 9 - QD1 LEU 67 3.333% * 0.0171% (0.19 1.0 0.02 0.02) = 0.017% HG2 LYS+ 120 - QD1 LEU 67 3.333% * 0.0167% (0.19 1.0 0.02 0.02) = 0.017% QG2 VAL 40 - QD1 LEU 67 3.333% * 0.0159% (0.18 1.0 0.02 0.02) = 0.016% HG3 LYS+ 66 - QD1 LEU 67 3.333% * 0.0153% (0.17 1.0 0.02 4.71) = 0.015% QG2 ILE 101 - HG12 ILE 68 3.333% * 0.0134% (0.15 1.0 0.02 0.02) = 0.013% HG3 LYS+ 44 - HG13 ILE 68 3.333% * 0.0089% (0.10 1.0 0.02 0.02) = 0.009% QG2 ILE 48 - QD1 LEU 67 3.333% * 0.0079% (0.09 1.0 0.02 6.05) = 0.008% HG3 LYS+ 44 - HG12 ILE 68 3.333% * 0.0069% (0.08 1.0 0.02 0.02) = 0.007% QG2 ILE 101 - QD1 LEU 67 3.333% * 0.0060% (0.07 1.0 0.02 0.02) = 0.006% HG3 LYS+ 44 - QD1 LEU 67 3.333% * 0.0031% (0.03 1.0 0.02 0.02) = 0.003% Peak 2501 (0.71, 3.92, 69.55 ppm): 14 chemical-shift based assignments, quality = 0.274, support = 1.21, residual support = 2.29: HB2 LEU 9 - HB THR 96 7.143% * 23.1082% (0.46 1.00 0.68) = 23.108% kept QD1 ILE 19 - HB THR 96 7.143% * 18.5911% (0.22 1.66 4.60) = 18.591% kept QG2 VAL 94 - HB THR 96 7.143% * 17.1823% (0.19 1.83 3.57) = 17.182% kept HG12 ILE 19 - HB THR 96 7.143% * 12.5847% (0.17 1.48 4.60) = 12.585% kept QD2 LEU 9 - HB THR 96 7.143% * 6.9948% (0.15 0.91 0.68) = 6.995% kept HG2 PRO 59 - HB THR 96 7.143% * 6.3887% (0.46 0.28 0.02) = 6.389% kept HG LEU 67 - HB THR 96 7.143% * 6.2002% (0.45 0.28 0.02) = 6.200% kept QD1 LEU 9 - HB THR 96 7.143% * 4.2296% (0.09 0.97 0.68) = 4.230% kept HG LEU 74 - HB THR 96 7.143% * 3.1112% (0.07 0.91 0.28) = 3.111% kept QG2 ILE 101 - HB THR 96 7.143% * 0.4953% (0.49 0.02 0.02) = 0.495% QG2 ILE 48 - HB THR 96 7.143% * 0.4727% (0.47 0.02 0.02) = 0.473% QG2 VAL 40 - HB THR 96 7.143% * 0.2629% (0.26 0.02 0.02) = 0.263% HG2 LYS+ 120 - HB THR 96 7.143% * 0.2241% (0.22 0.02 0.02) = 0.224% QD1 ILE 68 - HB THR 96 7.143% * 0.1542% (0.15 0.02 0.02) = 0.154% Peak 2502 (0.68, 1.68, 28.25 ppm): 9 chemical-shift based assignments, quality = 0.628, support = 0.651, residual support = 1.08: HG12 ILE 19 - HD3 LYS+ 55 11.111% * 49.6642% (0.66 0.70 1.14) = 49.664% kept QD1 ILE 19 - HD3 LYS+ 55 11.111% * 45.2662% (0.63 0.67 1.14) = 45.266% kept QG2 VAL 94 - HD3 LYS+ 55 11.111% * 1.4049% (0.65 0.02 0.02) = 1.405% kept QG1 VAL 62 - HD3 LYS+ 55 11.111% * 1.1657% (0.54 0.02 0.02) = 1.166% kept HG LEU 67 - HD3 LYS+ 55 11.111% * 0.7086% (0.33 0.02 0.02) = 0.709% HB2 LEU 9 - HD3 LYS+ 55 11.111% * 0.6527% (0.30 0.02 0.02) = 0.653% HG2 PRO 59 - HD3 LYS+ 55 11.111% * 0.6527% (0.30 0.02 0.02) = 0.653% QG2 ILE 101 - HD3 LYS+ 55 11.111% * 0.2881% (0.13 0.02 0.02) = 0.288% QG2 ILE 48 - HD3 LYS+ 55 11.111% * 0.1970% (0.09 0.02 0.02) = 0.197% Peak 2503 (0.69, 0.68, 28.19 ppm): 1 diagonal assignment: HG12 ILE 19 - HG12 ILE 19 (0.41) kept Peak 2504 (0.29, 1.63, 28.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2505 (0.01, 0.68, 28.20 ppm): 1 chemical-shift based assignment, quality = 0.39, support = 4.17, residual support = 25.0: O QG2 ILE 19 - HG12 ILE 19 100.000% *100.0000% (0.39 10.0 4.17 24.97) = 100.000% kept Peak 2506 (8.94, 3.92, 69.46 ppm): 5 chemical-shift based assignments, quality = 0.281, support = 2.5, residual support = 5.96: O HN THR 96 - HB THR 96 20.000% * 96.4404% (0.29 10.0 2.54 6.14) = 96.440% kept HN MET 97 - HB THR 96 20.000% * 3.3443% (0.12 1.0 1.67 1.23) = 3.344% kept HN PHE 21 - HB THR 96 20.000% * 0.0971% (0.29 1.0 0.02 0.02) = 0.097% HN ARG+ 22 - HB THR 96 20.000% * 0.0939% (0.28 1.0 0.02 0.02) = 0.094% HN LEU 17 - HB THR 96 20.000% * 0.0243% (0.07 1.0 0.02 0.02) = 0.024% 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): 2 chemical-shift based assignments, quality = 0.281, support = 0.67, residual support = 1.21: HA MET 97 - HB THR 96 50.000% * 98.3058% (0.28 0.68 1.23) = 98.306% kept HA GLU- 107 - HB THR 96 50.000% * 1.6942% (0.17 0.02 0.02) = 1.694% kept Peak 2509 (4.48, 1.22, 28.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2511 (3.92, 3.92, 69.47 ppm): 1 diagonal assignment: HB THR 96 - HB THR 96 (0.31) kept Peak 2522 (1.65, 0.80, 27.97 ppm): 34 chemical-shift based assignments, quality = 0.379, support = 2.22, residual support = 14.2: O HB2 LEU 67 - QD2 LEU 67 2.941% * 47.5333% (0.14 10.0 3.38 23.72) = 47.533% kept HD3 LYS+ 66 - QD2 LEU 67 2.941% * 14.1241% (0.72 1.0 1.15 4.71) = 14.124% kept HG3 ARG+ 84 - QD2 LEU 67 2.941% * 12.6013% (0.90 1.0 0.83 0.12) = 12.601% kept HG2 LYS+ 66 - QD2 LEU 67 2.941% * 11.6355% (0.58 1.0 1.17 4.71) = 11.635% kept HD3 PRO 52 - QD2 LEU 67 2.941% * 6.9092% (0.16 1.0 2.55 17.22) = 6.909% kept O HB ILE 100 - HG12 ILE 100 2.941% * 2.6442% (0.01 10.0 1.06 19.55) = 2.644% kept HB3 ARG+ 22 - QD2 LEU 67 2.941% * 2.1902% (0.83 1.0 0.15 0.02) = 2.190% kept HD3 PRO 52 - HG12 ILE 100 2.941% * 0.6764% (0.02 1.0 2.08 10.33) = 0.676% HB2 HIS+ 8 - QD2 LEU 67 2.941% * 0.3053% (0.90 1.0 0.02 0.02) = 0.305% HB3 MET 97 - QD2 LEU 67 2.941% * 0.2973% (0.87 1.0 0.02 0.02) = 0.297% HB3 MET 126 - QD2 LEU 67 2.941% * 0.1993% (0.58 1.0 0.02 0.02) = 0.199% HB2 GLU- 18 - QD2 LEU 67 2.941% * 0.1381% (0.40 1.0 0.02 0.02) = 0.138% HB3 GLU- 18 - QD2 LEU 67 2.941% * 0.1267% (0.37 1.0 0.02 0.02) = 0.127% HD2 LYS+ 120 - QD2 LEU 67 2.941% * 0.0686% (0.20 1.0 0.02 0.02) = 0.069% HG LEU 23 - QD2 LEU 67 2.941% * 0.0610% (0.18 1.0 0.02 0.02) = 0.061% HB VAL 99 - QD2 LEU 67 2.941% * 0.0540% (0.16 1.0 0.02 0.02) = 0.054% HD3 LYS+ 55 - QD2 LEU 67 2.941% * 0.0540% (0.16 1.0 0.02 0.02) = 0.054% HG12 ILE 101 - QD2 LEU 67 2.941% * 0.0475% (0.14 1.0 0.02 0.02) = 0.048% HB ILE 100 - QD2 LEU 67 2.941% * 0.0417% (0.12 1.0 0.02 0.02) = 0.042% HG3 ARG+ 84 - HG12 ILE 100 2.941% * 0.0367% (0.11 1.0 0.02 0.02) = 0.037% HB2 HIS+ 8 - HG12 ILE 100 2.941% * 0.0367% (0.11 1.0 0.02 0.02) = 0.037% HB3 MET 97 - HG12 ILE 100 2.941% * 0.0357% (0.10 1.0 0.02 0.02) = 0.036% HB3 ARG+ 22 - HG12 ILE 100 2.941% * 0.0342% (0.10 1.0 0.02 0.02) = 0.034% HD3 LYS+ 66 - HG12 ILE 100 2.941% * 0.0296% (0.09 1.0 0.02 4.57) = 0.030% HG2 LYS+ 66 - HG12 ILE 100 2.941% * 0.0239% (0.07 1.0 0.02 4.57) = 0.024% HB3 MET 126 - HG12 ILE 100 2.941% * 0.0239% (0.07 1.0 0.02 0.02) = 0.024% HB2 GLU- 18 - HG12 ILE 100 2.941% * 0.0166% (0.05 1.0 0.02 0.02) = 0.017% HB3 GLU- 18 - HG12 ILE 100 2.941% * 0.0152% (0.04 1.0 0.02 0.02) = 0.015% HD2 LYS+ 120 - HG12 ILE 100 2.941% * 0.0082% (0.02 1.0 0.02 2.84) = 0.008% HG LEU 23 - HG12 ILE 100 2.941% * 0.0073% (0.02 1.0 0.02 0.15) = 0.007% HB VAL 99 - HG12 ILE 100 2.941% * 0.0065% (0.02 1.0 0.02 6.27) = 0.006% HD3 LYS+ 55 - HG12 ILE 100 2.941% * 0.0065% (0.02 1.0 0.02 0.02) = 0.006% HB2 LEU 67 - HG12 ILE 100 2.941% * 0.0057% (0.02 1.0 0.02 0.02) = 0.006% HG12 ILE 101 - HG12 ILE 100 2.941% * 0.0057% (0.02 1.0 0.02 8.07) = 0.006% Peak 2523 (1.40, 1.22, 28.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2524 (1.23, 1.40, 27.99 ppm): 2 chemical-shift based assignments, quality = 0.301, support = 0.229, residual support = 0.207: HG LEU 74 - HB2 LYS+ 120 50.000% * 93.7182% (0.30 0.24 0.22) = 93.718% kept HD2 LYS+ 111 - HB2 LYS+ 120 50.000% * 6.2818% (0.25 0.02 0.02) = 6.282% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 2525 (1.22, 1.22, 27.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2526 (1.21, 0.80, 27.93 ppm): 6 chemical-shift based assignments, quality = 0.767, support = 4.12, residual support = 18.5: HG LEU 74 - QD2 LEU 67 16.667% * 75.7914% (0.84 4.94 21.97) = 75.791% kept HD2 LYS+ 111 - QD2 LEU 67 16.667% * 11.4302% (0.92 0.68 0.42) = 11.430% kept HB ILE 68 - QD2 LEU 67 16.667% * 9.6777% (0.20 2.59 17.92) = 9.678% kept HG LEU 74 - HG12 ILE 100 16.667% * 3.0498% (0.10 1.60 2.94) = 3.050% kept HD2 LYS+ 111 - HG12 ILE 100 16.667% * 0.0416% (0.11 0.02 0.02) = 0.042% HB ILE 68 - HG12 ILE 100 16.667% * 0.0093% (0.03 0.02 0.97) = 0.009% Peak 2527 (0.84, 1.40, 27.94 ppm): 17 chemical-shift based assignments, quality = 0.1, support = 0.519, residual support = 1.83: T QG2 ILE 100 - HB2 LYS+ 120 5.882% * 42.2901% (0.03 10.00 0.75 2.84) = 42.290% kept QD1 ILE 100 - HB2 LYS+ 120 5.882% * 21.7814% (0.21 1.00 0.63 2.84) = 21.781% kept HB ILE 101 - HB2 LYS+ 120 5.882% * 6.7167% (0.11 1.00 0.38 0.02) = 6.717% kept T HG2 LYS+ 117 - HB2 LYS+ 120 5.882% * 5.8526% (0.17 10.00 0.02 0.02) = 5.853% kept T HG3 LYS+ 117 - HB2 LYS+ 120 5.882% * 4.7282% (0.14 10.00 0.02 0.02) = 4.728% kept QD1 ILE 29 - HB2 LYS+ 120 5.882% * 4.2311% (0.21 1.00 0.12 0.02) = 4.231% kept QD2 LEU 67 - HB2 LYS+ 120 5.882% * 3.9341% (0.04 1.00 0.61 0.02) = 3.934% kept T QD2 LEU 17 - HB2 LYS+ 120 5.882% * 3.5577% (0.11 10.00 0.02 0.02) = 3.558% kept HG LEU 74 - HB2 LYS+ 120 5.882% * 3.4179% (0.08 1.00 0.24 0.22) = 3.418% kept QG1 VAL 13 - HB2 LYS+ 120 5.882% * 0.6914% (0.20 1.00 0.02 0.02) = 0.691% QG2 VAL 13 - HB2 LYS+ 120 5.882% * 0.6340% (0.19 1.00 0.02 0.02) = 0.634% HG2 LYS+ 113 - HB2 LYS+ 120 5.882% * 0.5853% (0.17 1.00 0.02 0.02) = 0.585% QG1 VAL 94 - HB2 LYS+ 120 5.882% * 0.5307% (0.16 1.00 0.02 0.02) = 0.531% HG3 LYS+ 113 - HB2 LYS+ 120 5.882% * 0.4433% (0.13 1.00 0.02 0.02) = 0.443% QD2 LEU 90 - HB2 LYS+ 120 5.882% * 0.2743% (0.08 1.00 0.02 0.02) = 0.274% HG3 LYS+ 111 - HB2 LYS+ 120 5.882% * 0.2032% (0.06 1.00 0.02 0.02) = 0.203% QD1 LEU 90 - HB2 LYS+ 120 5.882% * 0.1280% (0.04 1.00 0.02 0.02) = 0.128% Not enough quality. Peak unassigned. Peak 2528 (0.83, 1.22, 27.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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 = 0.497, support = 0.935, residual support = 8.31: QD2 LEU 43 - QD2 LEU 67 50.000% * 54.7788% (0.80 0.34 0.37) = 54.779% kept QG2 ILE 68 - QD2 LEU 67 50.000% * 45.2212% (0.13 1.66 17.92) = 45.221% kept Peak 2531 (-0.04, 0.81, 27.84 ppm): 2 chemical-shift based assignments, quality = 0.544, support = 0.605, residual support = 21.9: QD1 LEU 74 - QD2 LEU 67 50.000% * 99.8546% (0.55 0.61 21.97) = 99.855% kept QD1 LEU 74 - HG12 ILE 100 50.000% * 0.1454% (0.02 0.02 2.94) = 0.145% Peak 2532 (8.47, 0.72, 27.60 ppm): 12 chemical-shift based assignments, quality = 0.0796, support = 3.32, residual support = 41.6: HN LEU 74 - HG LEU 74 8.333% * 55.5717% (0.04 5.60 74.76) = 55.572% kept HN GLY 92 - HG LEU 74 8.333% * 10.1185% (0.06 0.65 0.02) = 10.119% kept HN GLU- 18 - HG LEU 74 8.333% * 8.9224% (0.04 1.04 0.65) = 8.922% kept HN LYS+ 113 - HG2 PRO 59 8.333% * 6.5748% (0.36 0.08 0.02) = 6.575% kept HN GLU- 107 - HG LEU 74 8.333% * 6.1318% (0.07 0.38 0.02) = 6.132% kept HN LYS+ 113 - HG LEU 74 8.333% * 5.8726% (0.06 0.38 0.02) = 5.873% kept HN GLU- 107 - HG2 PRO 59 8.333% * 1.8025% (0.38 0.02 0.02) = 1.802% kept HN GLY 92 - HG2 PRO 59 8.333% * 1.7089% (0.36 0.02 0.02) = 1.709% kept HN LEU 74 - HG2 PRO 59 8.333% * 1.0957% (0.23 0.02 0.02) = 1.096% kept HN GLU- 18 - HG2 PRO 59 8.333% * 0.9504% (0.20 0.02 0.02) = 0.950% HN GLU- 10 - HG LEU 74 8.333% * 0.6344% (0.02 0.11 0.02) = 0.634% HN GLU- 10 - HG2 PRO 59 8.333% * 0.6162% (0.13 0.02 0.02) = 0.616% Peak 2533 (4.47, 2.05, 27.61 ppm): 24 chemical-shift based assignments, quality = 0.211, support = 1.89, residual support = 10.0: O HA PRO 86 - HG3 PRO 86 4.167% * 56.7457% (0.25 10.0 1.00 2.13 5.56) = 56.746% kept T HD3 PRO 52 - HG3 ARG+ 53 4.167% * 32.3726% (0.15 1.0 10.00 1.94 21.15) = 32.373% kept T HD3 PRO 52 - HG3 PRO 86 4.167% * 5.0512% (0.09 1.0 10.00 0.52 0.02) = 5.051% kept HA VAL 73 - HG3 ARG+ 53 4.167% * 2.1250% (0.30 1.0 1.00 0.63 0.02) = 2.125% kept HA ILE 100 - HG3 ARG+ 53 4.167% * 1.3934% (0.40 1.0 1.00 0.31 0.02) = 1.393% kept HA ILE 101 - HG3 ARG+ 53 4.167% * 1.3240% (0.38 1.0 1.00 0.31 0.10) = 1.324% kept HA ALA 103 - HG3 ARG+ 53 4.167% * 0.1083% (0.48 1.0 1.00 0.02 0.02) = 0.108% HA LYS+ 32 - HG3 ARG+ 53 4.167% * 0.1052% (0.46 1.0 1.00 0.02 0.02) = 0.105% HA PRO 86 - HG3 ARG+ 53 4.167% * 0.0980% (0.43 1.0 1.00 0.02 0.02) = 0.098% HA ASN 76 - HG3 ARG+ 53 4.167% * 0.0712% (0.31 1.0 1.00 0.02 0.02) = 0.071% HA ALA 103 - HG3 PRO 86 4.167% * 0.0627% (0.28 1.0 1.00 0.02 0.02) = 0.063% HA GLU- 50 - HG3 ARG+ 53 4.167% * 0.0617% (0.27 1.0 1.00 0.02 0.02) = 0.062% HA LYS+ 32 - HG3 PRO 86 4.167% * 0.0609% (0.27 1.0 1.00 0.02 0.02) = 0.061% HA ILE 100 - HG3 PRO 86 4.167% * 0.0519% (0.23 1.0 1.00 0.02 0.02) = 0.052% HA ILE 101 - HG3 PRO 86 4.167% * 0.0493% (0.22 1.0 1.00 0.02 0.02) = 0.049% HA CYS 123 - HG3 ARG+ 53 4.167% * 0.0482% (0.21 1.0 1.00 0.02 0.02) = 0.048% HA VAL 99 - HG3 ARG+ 53 4.167% * 0.0440% (0.19 1.0 1.00 0.02 0.02) = 0.044% HA ASN 76 - HG3 PRO 86 4.167% * 0.0412% (0.18 1.0 1.00 0.02 0.02) = 0.041% HA VAL 73 - HG3 PRO 86 4.167% * 0.0390% (0.17 1.0 1.00 0.02 0.02) = 0.039% HA SER 77 - HG3 ARG+ 53 4.167% * 0.0362% (0.16 1.0 1.00 0.02 0.02) = 0.036% HA GLU- 50 - HG3 PRO 86 4.167% * 0.0357% (0.16 1.0 1.00 0.02 0.02) = 0.036% HA CYS 123 - HG3 PRO 86 4.167% * 0.0279% (0.12 1.0 1.00 0.02 0.02) = 0.028% HA VAL 99 - HG3 PRO 86 4.167% * 0.0255% (0.11 1.0 1.00 0.02 0.02) = 0.025% HA SER 77 - HG3 PRO 86 4.167% * 0.0210% (0.09 1.0 1.00 0.02 0.02) = 0.021% Peak 2534 (4.29, 1.77, 27.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2535 (4.30, 1.68, 27.61 ppm): 12 chemical-shift based assignments, quality = 0.288, support = 1.31, residual support = 7.08: HD3 PRO 52 - HG3 ARG+ 84 8.333% * 47.5695% (0.25 2.16 11.22) = 47.570% kept HA LEU 90 - HG3 ARG+ 84 8.333% * 22.6597% (0.51 0.50 0.14) = 22.660% kept HA SER 85 - HG3 ARG+ 84 8.333% * 10.5598% (0.13 0.94 7.23) = 10.560% kept HA PRO 52 - HG3 ARG+ 84 8.333% * 8.4133% (0.13 0.75 11.22) = 8.413% kept HA VAL 73 - HG3 ARG+ 84 8.333% * 3.8391% (0.51 0.08 0.02) = 3.839% kept HA ALA 91 - HG3 ARG+ 84 8.333% * 3.2438% (0.14 0.26 0.02) = 3.244% kept HA PRO 104 - HG3 ARG+ 84 8.333% * 1.1237% (0.63 0.02 0.02) = 1.124% kept HA ILE 29 - HG3 ARG+ 84 8.333% * 0.9078% (0.51 0.02 0.02) = 0.908% HA THR 106 - HG3 ARG+ 84 8.333% * 0.6876% (0.39 0.02 0.02) = 0.688% HA PRO 112 - HG3 ARG+ 84 8.333% * 0.5965% (0.33 0.02 0.02) = 0.596% HD3 PRO 59 - HG3 ARG+ 84 8.333% * 0.2244% (0.13 0.02 0.02) = 0.224% HA VAL 65 - HG3 ARG+ 84 8.333% * 0.1749% (0.10 0.02 0.02) = 0.175% Peak 2536 (3.90, 2.14, 27.77 ppm): 13 chemical-shift based assignments, quality = 0.305, support = 4.1, residual support = 45.9: T HD3 PRO 52 - HG2 PRO 104 7.692% * 96.8493% (0.31 10.00 4.23 47.43) = 96.849% kept HB2 SER 77 - HG2 PRO 104 7.692% * 1.7345% (0.38 1.00 0.29 0.02) = 1.735% kept HB3 SER 77 - HG2 PRO 104 7.692% * 0.8275% (0.18 1.00 0.29 0.02) = 0.828% HA LYS+ 44 - HG2 PRO 104 7.692% * 0.1144% (0.36 1.00 0.02 0.02) = 0.114% HA THR 96 - HG2 PRO 104 7.692% * 0.1094% (0.35 1.00 0.02 0.02) = 0.109% HD2 PRO 86 - HG2 PRO 104 7.692% * 0.0810% (0.26 1.00 0.02 0.02) = 0.081% HD2 PRO 116 - HG2 PRO 104 7.692% * 0.0697% (0.22 1.00 0.02 0.02) = 0.070% HA VAL 125 - HG2 PRO 104 7.692% * 0.0588% (0.19 1.00 0.02 0.02) = 0.059% HA ILE 48 - HG2 PRO 104 7.692% * 0.0437% (0.14 1.00 0.02 0.02) = 0.044% HB THR 96 - HG2 PRO 104 7.692% * 0.0357% (0.11 1.00 0.02 0.02) = 0.036% HA LEU 74 - HG2 PRO 104 7.692% * 0.0283% (0.09 1.00 0.02 0.46) = 0.028% HB2 SER 85 - HG2 PRO 104 7.692% * 0.0283% (0.09 1.00 0.02 0.02) = 0.028% HB3 CYS 121 - HG2 PRO 104 7.692% * 0.0194% (0.06 1.00 0.02 0.02) = 0.019% Peak 2537 (3.84, 2.02, 27.60 ppm): 20 chemical-shift based assignments, quality = 0.161, support = 0.883, residual support = 4.24: O T HD3 PRO 86 - HG3 PRO 86 5.000% * 42.7564% (0.14 10.0 10.00 1.00 5.56) = 42.756% kept O HD3 PRO 86 - HG2 PRO 86 5.000% * 32.4150% (0.21 10.0 1.00 1.00 5.56) = 32.415% kept T HD3 PRO 52 - HG2 PRO 86 5.000% * 13.1670% (0.16 1.0 10.00 0.52 0.02) = 13.167% kept T HD3 PRO 52 - HG3 PRO 86 5.000% * 8.6839% (0.11 1.0 10.00 0.52 0.02) = 8.684% kept HA VAL 87 - HG3 PRO 86 5.000% * 1.3133% (0.07 1.0 1.00 1.26 4.47) = 1.313% kept HA VAL 87 - HG2 PRO 86 5.000% * 0.7468% (0.10 1.0 1.00 0.47 4.47) = 0.747% T HB3 SER 88 - HG3 PRO 86 5.000% * 0.2437% (0.08 1.0 10.00 0.02 0.02) = 0.244% T HD3 PRO 116 - HG2 PRO 86 5.000% * 0.2168% (0.07 1.0 10.00 0.02 0.02) = 0.217% T HD3 PRO 116 - HG3 PRO 86 5.000% * 0.1430% (0.05 1.0 10.00 0.02 0.02) = 0.143% HA VAL 13 - HG2 PRO 86 5.000% * 0.0454% (0.15 1.0 1.00 0.02 0.02) = 0.045% HA LYS+ 44 - HG2 PRO 86 5.000% * 0.0385% (0.13 1.0 1.00 0.02 0.02) = 0.038% HB3 SER 88 - HG2 PRO 86 5.000% * 0.0369% (0.12 1.0 1.00 0.02 0.02) = 0.037% HA ILE 48 - HG2 PRO 86 5.000% * 0.0367% (0.12 1.0 1.00 0.02 0.02) = 0.037% HA2 GLY 92 - HG2 PRO 86 5.000% * 0.0342% (0.11 1.0 1.00 0.02 0.02) = 0.034% HA VAL 13 - HG3 PRO 86 5.000% * 0.0300% (0.10 1.0 1.00 0.02 0.02) = 0.030% HA LYS+ 44 - HG3 PRO 86 5.000% * 0.0254% (0.08 1.0 1.00 0.02 0.02) = 0.025% HA ILE 48 - HG3 PRO 86 5.000% * 0.0242% (0.08 1.0 1.00 0.02 0.02) = 0.024% HA2 GLY 92 - HG3 PRO 86 5.000% * 0.0225% (0.07 1.0 1.00 0.02 0.02) = 0.023% HB2 SER 85 - HG2 PRO 86 5.000% * 0.0123% (0.04 1.0 1.00 0.02 0.25) = 0.012% HB2 SER 85 - HG3 PRO 86 5.000% * 0.0081% (0.03 1.0 1.00 0.02 0.25) = 0.008% Peak 2538 (3.61, 1.99, 27.56 ppm): 6 chemical-shift based assignments, quality = 0.317, support = 4.63, residual support = 43.4: T HD3 PRO 52 - HG3 PRO 104 16.667% * 91.3989% (0.34 10.00 5.02 47.43) = 91.399% kept T HD3 PRO 52 - HG2 PRO 86 16.667% * 8.3598% (0.12 10.00 0.52 0.02) = 8.360% kept HA ILE 48 - HG3 PRO 104 16.667% * 0.0907% (0.33 1.00 0.02 0.02) = 0.091% HD2 PRO 112 - HG3 PRO 104 16.667% * 0.0880% (0.32 1.00 0.02 0.02) = 0.088% HA ILE 48 - HG2 PRO 86 16.667% * 0.0317% (0.12 1.00 0.02 0.02) = 0.032% HD2 PRO 112 - HG2 PRO 86 16.667% * 0.0308% (0.11 1.00 0.02 0.02) = 0.031% Peak 2539 (3.61, 1.93, 27.60 ppm): 5 chemical-shift based assignments, quality = 0.492, support = 1.11, residual support = 3.26: T HD3 PRO 52 - HG2 PRO 112 20.000% * 64.2474% (0.56 1.0 10.00 1.17 1.57) = 64.247% kept O HD2 PRO 112 - HG2 PRO 112 20.000% * 35.5932% (0.37 10.0 1.00 1.00 6.32) = 35.593% kept HA ILE 48 - HG2 PRO 112 20.000% * 0.1051% (0.54 1.0 1.00 0.02 0.02) = 0.105% HD2 PRO 104 - HG2 PRO 112 20.000% * 0.0350% (0.18 1.0 1.00 0.02 0.02) = 0.035% HD2 PRO 31 - HG2 PRO 112 20.000% * 0.0194% (0.10 1.0 1.00 0.02 0.02) = 0.019% Peak 2540 (3.29, 1.46, 27.64 ppm): 8 chemical-shift based assignments, quality = 0.245, support = 3.35, residual support = 43.9: T HD3 PRO 52 - HG LEU 90 12.500% * 74.2928% (0.30 10.00 2.09 8.95) = 74.293% kept T HD3 PRO 52 - HG LEU 74 12.500% * 25.2674% (0.10 10.00 7.11 147.26) = 25.267% kept T HE3 LYS+ 63 - HG LEU 74 12.500% * 0.2131% (0.08 10.00 0.02 0.02) = 0.213% HD3 ARG+ 53 - HG LEU 90 12.500% * 0.0651% (0.26 1.00 0.02 0.02) = 0.065% HE3 LYS+ 63 - HG LEU 90 12.500% * 0.0627% (0.25 1.00 0.02 0.02) = 0.063% HA LEU 23 - HG LEU 90 12.500% * 0.0573% (0.23 1.00 0.02 0.02) = 0.057% HD3 ARG+ 53 - HG LEU 74 12.500% * 0.0221% (0.09 1.00 0.02 0.02) = 0.022% HA LEU 23 - HG LEU 74 12.500% * 0.0195% (0.08 1.00 0.02 0.16) = 0.019% Peak 2542 (3.18, 1.66, 27.58 ppm): 10 chemical-shift based assignments, quality = 0.859, support = 1.84, residual support = 12.8: T HD3 PRO 52 - HG3 ARG+ 84 10.000% * 60.8046% (0.96 1.0 10.00 2.16 11.22) = 60.805% kept O HD3 ARG+ 84 - HG3 ARG+ 84 10.000% * 28.7597% (0.91 10.0 1.00 1.00 15.76) = 28.760% kept T HD3 PRO 52 - HG12 ILE 101 10.000% * 9.8617% (0.16 1.0 10.00 2.43 15.01) = 9.862% kept HB3 PHE 34 - HG3 ARG+ 84 10.000% * 0.4675% (0.66 1.0 1.00 0.22 0.02) = 0.467% HA1 GLY 58 - HG3 ARG+ 84 10.000% * 0.0761% (0.19 1.0 1.00 0.13 0.02) = 0.076% HD3 PRO 35 - HG3 ARG+ 84 10.000% * 0.0106% (0.17 1.0 1.00 0.02 0.02) = 0.011% HD3 ARG+ 84 - HG12 ILE 101 10.000% * 0.0093% (0.15 1.0 1.00 0.02 0.02) = 0.009% HB3 PHE 34 - HG12 ILE 101 10.000% * 0.0068% (0.11 1.0 1.00 0.02 0.02) = 0.007% HA1 GLY 58 - HG12 ILE 101 10.000% * 0.0019% (0.03 1.0 1.00 0.02 0.02) = 0.002% HD3 PRO 35 - HG12 ILE 101 10.000% * 0.0017% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 2546 (2.58, 2.14, 27.70 ppm): 4 chemical-shift based assignments, quality = 0.312, support = 4.14, residual support = 46.4: T HD3 PRO 52 - HG2 PRO 104 25.000% * 97.8013% (0.31 10.00 4.23 47.43) = 97.801% kept HB2 PHE 34 - HG2 PRO 104 25.000% * 1.4441% (0.25 1.00 0.37 0.02) = 1.444% kept HA1 GLY 58 - HG2 PRO 104 25.000% * 0.6270% (0.40 1.00 0.10 0.02) = 0.627% HB3 ASP- 36 - HG2 PRO 104 25.000% * 0.1275% (0.41 1.00 0.02 0.02) = 0.128% Peak 2547 (2.58, 2.08, 27.66 ppm): 8 chemical-shift based assignments, quality = 0.591, support = 1.9, residual support = 20.6: T HD3 PRO 52 - HG3 ARG+ 53 12.500% * 97.2553% (0.61 10.00 1.94 21.15) = 97.255% kept T HD3 PRO 52 - HG3 PRO 86 12.500% * 2.3712% (0.05 10.00 0.52 0.02) = 2.371% kept HB3 ASP- 36 - HG3 ARG+ 53 12.500% * 0.1303% (0.79 1.00 0.02 0.02) = 0.130% HA1 GLY 58 - HG3 ARG+ 53 12.500% * 0.1278% (0.77 1.00 0.02 0.02) = 0.128% HB2 PHE 34 - HG3 ARG+ 53 12.500% * 0.0845% (0.51 1.00 0.02 0.02) = 0.084% HB3 ASP- 36 - HG3 PRO 86 12.500% * 0.0118% (0.07 1.00 0.02 0.02) = 0.012% HA1 GLY 58 - HG3 PRO 86 12.500% * 0.0116% (0.07 1.00 0.02 0.02) = 0.012% HB2 PHE 34 - HG3 PRO 86 12.500% * 0.0076% (0.05 1.00 0.02 0.02) = 0.008% Peak 2551 (2.30, 2.02, 27.54 ppm): 12 chemical-shift based assignments, quality = 0.0906, support = 1.56, residual support = 4.92: O HB2 PRO 86 - HG3 PRO 86 8.333% * 31.4619% (0.10 10.0 1.00 2.13 5.56) = 31.462% kept O HB3 PRO 86 - HG3 PRO 86 8.333% * 22.8460% (0.07 10.0 1.00 2.13 5.56) = 22.846% kept O HB2 PRO 86 - HG2 PRO 86 8.333% * 19.8237% (0.12 10.0 1.00 1.00 5.56) = 19.824% kept O HB3 PRO 86 - HG2 PRO 86 8.333% * 14.3950% (0.09 10.0 1.00 1.00 5.56) = 14.395% kept T HD3 PRO 52 - HG2 PRO 86 8.333% * 6.1635% (0.07 1.0 10.00 0.52 0.02) = 6.164% kept T HD3 PRO 52 - HG3 PRO 86 8.333% * 4.8910% (0.06 1.0 10.00 0.52 0.02) = 4.891% kept T HG3 GLU- 64 - HG3 PRO 86 8.333% * 0.3260% (0.10 1.0 10.00 0.02 0.02) = 0.326% HG3 GLU- 64 - HG2 PRO 86 8.333% * 0.0411% (0.13 1.0 1.00 0.02 0.02) = 0.041% HA1 GLY 58 - HG2 PRO 86 8.333% * 0.0215% (0.07 1.0 1.00 0.02 0.02) = 0.021% HA1 GLY 58 - HG3 PRO 86 8.333% * 0.0170% (0.05 1.0 1.00 0.02 0.02) = 0.017% HB2 TYR 83 - HG2 PRO 86 8.333% * 0.0073% (0.02 1.0 1.00 0.02 0.02) = 0.007% HB2 TYR 83 - HG3 PRO 86 8.333% * 0.0058% (0.02 1.0 1.00 0.02 0.02) = 0.006% Peak 2557 (2.04, 1.63, 27.60 ppm): 30 chemical-shift based assignments, quality = 0.251, support = 2.17, residual support = 12.7: T HD3 PRO 52 - HG12 ILE 101 3.333% * 58.7067% (0.29 10.00 2.43 15.01) = 58.707% kept T HD3 PRO 52 - HG3 ARG+ 84 3.333% * 34.3496% (0.17 10.00 2.16 11.22) = 34.350% kept T HB3 LYS+ 110 - HG12 ILE 101 3.333% * 1.5207% (0.76 10.00 0.02 0.02) = 1.521% kept HB3 GLU- 75 - HG12 ILE 101 3.333% * 1.5183% (0.48 1.00 0.31 0.02) = 1.518% kept T HB3 LYS+ 110 - HG3 ARG+ 84 3.333% * 0.8898% (0.45 10.00 0.02 0.02) = 0.890% T HB2 LYS+ 44 - HG12 ILE 101 3.333% * 0.8162% (0.41 10.00 0.02 0.02) = 0.816% T HB2 LYS+ 44 - HG3 ARG+ 84 3.333% * 0.4776% (0.24 10.00 0.02 0.02) = 0.478% HB VAL 62 - HG12 ILE 101 3.333% * 0.1538% (0.77 1.00 0.02 0.02) = 0.154% HG3 PRO 86 - HG12 ILE 101 3.333% * 0.1521% (0.76 1.00 0.02 0.02) = 0.152% HB3 GLU- 107 - HG12 ILE 101 3.333% * 0.1391% (0.70 1.00 0.02 0.02) = 0.139% HB3 GLU- 10 - HG12 ILE 101 3.333% * 0.1346% (0.68 1.00 0.02 0.02) = 0.135% HB2 GLU- 45 - HG12 ILE 101 3.333% * 0.1296% (0.65 1.00 0.02 0.02) = 0.130% HB3 GLU- 45 - HG12 ILE 101 3.333% * 0.1186% (0.60 1.00 0.02 0.02) = 0.119% HB VAL 62 - HG3 ARG+ 84 3.333% * 0.0900% (0.45 1.00 0.02 0.02) = 0.090% HG3 PRO 86 - HG3 ARG+ 84 3.333% * 0.0890% (0.45 1.00 0.02 0.02) = 0.089% HB3 GLU- 107 - HG3 ARG+ 84 3.333% * 0.0814% (0.41 1.00 0.02 0.02) = 0.081% HB3 GLU- 10 - HG3 ARG+ 84 3.333% * 0.0787% (0.40 1.00 0.02 0.02) = 0.079% HB2 GLU- 45 - HG3 ARG+ 84 3.333% * 0.0758% (0.38 1.00 0.02 0.02) = 0.076% HB3 GLU- 45 - HG3 ARG+ 84 3.333% * 0.0694% (0.35 1.00 0.02 0.02) = 0.069% HB2 PRO 112 - HG12 ILE 101 3.333% * 0.0638% (0.32 1.00 0.02 0.02) = 0.064% HB3 GLU- 75 - HG3 ARG+ 84 3.333% * 0.0565% (0.28 1.00 0.02 0.02) = 0.056% HB3 PRO 112 - HG12 ILE 101 3.333% * 0.0529% (0.27 1.00 0.02 0.02) = 0.053% HG2 PRO 116 - HG12 ILE 101 3.333% * 0.0479% (0.24 1.00 0.02 0.02) = 0.048% HB2 PRO 112 - HG3 ARG+ 84 3.333% * 0.0373% (0.19 1.00 0.02 0.02) = 0.037% HB3 PRO 112 - HG3 ARG+ 84 3.333% * 0.0310% (0.16 1.00 0.02 0.02) = 0.031% HG2 GLU- 64 - HG12 ILE 101 3.333% * 0.0307% (0.15 1.00 0.02 0.02) = 0.031% HG2 PRO 116 - HG3 ARG+ 84 3.333% * 0.0280% (0.14 1.00 0.02 0.02) = 0.028% HG3 ARG+ 53 - HG12 ILE 101 3.333% * 0.0272% (0.14 1.00 0.02 0.10) = 0.027% HG2 GLU- 64 - HG3 ARG+ 84 3.333% * 0.0180% (0.09 1.00 0.02 0.02) = 0.018% HG3 ARG+ 53 - HG3 ARG+ 84 3.333% * 0.0159% (0.08 1.00 0.02 0.02) = 0.016% Peak 2558 (2.03, 1.30, 27.57 ppm): 34 chemical-shift based assignments, quality = 0.229, support = 2.81, residual support = 43.9: T HD3 PRO 52 - HG LEU 74 2.941% * 28.8000% (0.15 10.00 7.11 147.26) = 28.800% kept T HB VAL 62 - HG LEU 74 2.941% * 25.3130% (0.36 10.00 0.74 0.21) = 25.313% kept T HB2 LYS+ 44 - HG LEU 74 2.941% * 14.0514% (0.29 10.00 0.50 0.58) = 14.051% kept T HB VAL 105 - HG LEU 74 2.941% * 10.9971% (0.09 10.00 1.29 0.31) = 10.997% kept HD3 PRO 52 - QB ALA 103 2.941% * 5.0145% (0.12 1.00 4.29 22.09) = 5.014% kept HB3 GLU- 75 - HG LEU 74 2.941% * 4.6051% (0.23 1.00 2.11 3.69) = 4.605% kept HB3 GLU- 107 - HG LEU 74 2.941% * 2.4162% (0.39 1.00 0.64 0.02) = 2.416% kept HB3 GLU- 45 - HG LEU 74 2.941% * 2.3437% (0.37 1.00 0.66 0.02) = 2.344% kept HB3 GLU- 45 - QB ALA 103 2.941% * 1.5215% (0.30 1.00 0.53 0.02) = 1.522% kept HB2 GLU- 45 - HG LEU 74 2.941% * 1.4004% (0.26 1.00 0.56 0.02) = 1.400% kept HB2 GLU- 45 - QB ALA 103 2.941% * 1.1194% (0.21 1.00 0.56 0.02) = 1.119% kept T HB3 LYS+ 110 - HG LEU 74 2.941% * 0.7608% (0.39 10.00 0.02 0.02) = 0.761% T HG3 PRO 86 - HG LEU 74 2.941% * 0.6659% (0.35 10.00 0.02 0.02) = 0.666% HB3 GLU- 75 - QB ALA 103 2.941% * 0.1744% (0.18 1.00 0.10 0.02) = 0.174% T HG2 PRO 86 - HG LEU 74 2.941% * 0.1184% (0.06 10.00 0.02 0.02) = 0.118% HB3 GLU- 107 - QB ALA 103 2.941% * 0.0618% (0.32 1.00 0.02 0.02) = 0.062% HB3 LYS+ 110 - QB ALA 103 2.941% * 0.0618% (0.32 1.00 0.02 0.02) = 0.062% HB VAL 62 - QB ALA 103 2.941% * 0.0559% (0.29 1.00 0.02 0.02) = 0.056% HG3 PRO 86 - QB ALA 103 2.941% * 0.0541% (0.28 1.00 0.02 0.02) = 0.054% HB3 GLU- 10 - HG LEU 74 2.941% * 0.0527% (0.27 1.00 0.02 0.02) = 0.053% HB2 PRO 112 - HG LEU 74 2.941% * 0.0466% (0.24 1.00 0.02 0.02) = 0.047% HB2 LYS+ 44 - QB ALA 103 2.941% * 0.0453% (0.23 1.00 0.02 0.02) = 0.045% HB3 GLU- 10 - QB ALA 103 2.941% * 0.0428% (0.22 1.00 0.02 0.02) = 0.043% HB3 PRO 112 - HG LEU 74 2.941% * 0.0404% (0.21 1.00 0.02 0.02) = 0.040% HB2 PRO 112 - QB ALA 103 2.941% * 0.0378% (0.20 1.00 0.02 0.02) = 0.038% HG2 PRO 116 - HG LEU 74 2.941% * 0.0374% (0.19 1.00 0.02 0.02) = 0.037% HB3 PRO 112 - QB ALA 103 2.941% * 0.0328% (0.17 1.00 0.02 0.02) = 0.033% HG2 PRO 116 - QB ALA 103 2.941% * 0.0303% (0.16 1.00 0.02 0.02) = 0.030% HG2 GLU- 64 - HG LEU 74 2.941% * 0.0262% (0.14 1.00 0.02 0.02) = 0.026% HG2 GLU- 64 - QB ALA 103 2.941% * 0.0213% (0.11 1.00 0.02 0.02) = 0.021% HB2 HIS+ 14 - HG LEU 74 2.941% * 0.0152% (0.08 1.00 0.02 0.02) = 0.015% HB VAL 105 - QB ALA 103 2.941% * 0.0139% (0.07 1.00 0.02 0.16) = 0.014% HB2 HIS+ 14 - QB ALA 103 2.941% * 0.0123% (0.06 1.00 0.02 0.02) = 0.012% HG2 PRO 86 - QB ALA 103 2.941% * 0.0096% (0.05 1.00 0.02 0.02) = 0.010% Peak 2568 (2.01, 2.01, 27.51 ppm): 1 diagonal assignment: HG2 PRO 86 - HG2 PRO 86 (0.12) kept Peak 2569 (1.85, 1.46, 27.62 ppm): 18 chemical-shift based assignments, quality = 0.078, support = 3.04, residual support = 27.6: T HB2 LYS+ 66 - HG LEU 74 5.556% * 46.3875% (0.10 10.00 3.08 12.29) = 46.387% kept T HD3 PRO 52 - HG LEU 90 5.556% * 29.8145% (0.07 10.00 2.09 8.95) = 29.814% kept T HD3 PRO 52 - HG LEU 74 5.556% * 12.9819% (0.03 10.00 7.11 147.26) = 12.982% kept T HB3 LYS+ 72 - HG LEU 74 5.556% * 3.6348% (0.10 10.00 0.16 0.02) = 3.635% kept HB2 PRO 104 - HG LEU 74 5.556% * 2.5822% (0.10 1.00 1.14 0.46) = 2.582% kept HB VAL 73 - HG LEU 74 5.556% * 1.5100% (0.03 1.00 2.00 9.64) = 1.510% kept T HB3 PRO 59 - HG LEU 90 5.556% * 0.9407% (0.21 10.00 0.02 0.02) = 0.941% T HB2 PRO 59 - HG LEU 90 5.556% * 0.7285% (0.16 10.00 0.02 0.02) = 0.729% T HB3 PRO 59 - HG LEU 74 5.556% * 0.4096% (0.09 10.00 0.02 0.02) = 0.410% T HB2 PRO 59 - HG LEU 74 5.556% * 0.3172% (0.07 10.00 0.02 0.02) = 0.317% HG3 PRO 112 - HG LEU 74 5.556% * 0.2112% (0.09 1.00 0.10 0.02) = 0.211% HB2 LYS+ 66 - HG LEU 90 5.556% * 0.1065% (0.24 1.00 0.02 0.02) = 0.107% HB3 LYS+ 72 - HG LEU 90 5.556% * 0.1065% (0.24 1.00 0.02 0.02) = 0.107% HB2 PRO 104 - HG LEU 90 5.556% * 0.1040% (0.23 1.00 0.02 0.02) = 0.104% HG3 PRO 112 - HG LEU 90 5.556% * 0.0941% (0.21 1.00 0.02 0.02) = 0.094% HB VAL 73 - HG LEU 90 5.556% * 0.0348% (0.08 1.00 0.02 0.02) = 0.035% HD3 LYS+ 117 - HG LEU 90 5.556% * 0.0251% (0.06 1.00 0.02 0.39) = 0.025% HD3 LYS+ 117 - HG LEU 74 5.556% * 0.0109% (0.02 1.00 0.02 0.02) = 0.011% Peak 2570 (1.73, 2.03, 27.51 ppm): 21 chemical-shift based assignments, quality = 0.0418, support = 1.03, residual support = 9.7: HD3 PRO 52 - HG3 ARG+ 53 4.762% * 45.7359% (0.03 1.94 21.15) = 45.736% kept HB2 GLN 16 - HG3 ARG+ 53 4.762% * 16.8973% (0.08 0.23 0.15) = 16.897% kept HD3 PRO 52 - HG3 PRO 86 4.762% * 11.1738% (0.02 0.52 0.02) = 11.174% kept HD3 PRO 52 - HG2 PRO 86 4.762% * 5.5835% (0.01 0.52 0.02) = 5.584% kept HB2 ARG+ 84 - HG3 PRO 86 4.762% * 3.6660% (0.02 0.20 0.02) = 3.666% kept HB3 GLU- 50 - HG3 ARG+ 53 4.762% * 2.2159% (0.13 0.02 0.02) = 2.216% kept HB VAL 94 - HG3 PRO 86 4.762% * 2.0914% (0.03 0.09 0.02) = 2.091% kept HB3 GLU- 50 - HG3 PRO 86 4.762% * 2.0090% (0.12 0.02 0.02) = 2.009% kept HB ILE 48 - HG3 ARG+ 53 4.762% * 1.8883% (0.11 0.02 0.02) = 1.888% kept HB ILE 48 - HG3 PRO 86 4.762% * 1.7119% (0.10 0.02 0.02) = 1.712% kept HB2 GLN 16 - HG3 PRO 86 4.762% * 1.3259% (0.08 0.02 0.02) = 1.326% kept HB VAL 94 - HG2 PRO 86 4.762% * 1.0451% (0.01 0.09 0.02) = 1.045% kept HB3 GLU- 50 - HG2 PRO 86 4.762% * 1.0039% (0.06 0.02 0.02) = 1.004% kept HB ILE 48 - HG2 PRO 86 4.762% * 0.8554% (0.05 0.02 0.02) = 0.855% HB2 GLN 16 - HG2 PRO 86 4.762% * 0.6625% (0.04 0.02 0.02) = 0.663% HB VAL 94 - HG3 ARG+ 53 4.762% * 0.5033% (0.03 0.02 0.02) = 0.503% HB2 HIS+ 7 - HG3 ARG+ 53 4.762% * 0.4474% (0.03 0.02 0.02) = 0.447% HB2 HIS+ 7 - HG3 PRO 86 4.762% * 0.4056% (0.02 0.02 0.02) = 0.406% HB2 ARG+ 84 - HG3 ARG+ 53 4.762% * 0.3959% (0.02 0.02 0.02) = 0.396% HB2 HIS+ 7 - HG2 PRO 86 4.762% * 0.2027% (0.01 0.02 0.02) = 0.203% HB2 ARG+ 84 - HG2 PRO 86 4.762% * 0.1794% (0.01 0.02 0.02) = 0.179% Peak 2571 (1.67, 1.46, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.0918, support = 2.26, residual support = 12.2: T HG2 LYS+ 66 - HG LEU 74 4.167% * 26.2706% (0.11 10.00 4.29 12.29) = 26.271% kept T HD3 PRO 52 - HG LEU 90 4.167% * 13.3056% (0.06 10.00 2.09 8.95) = 13.306% kept T HB2 GLU- 18 - HG LEU 74 4.167% * 10.4394% (0.10 10.00 0.84 0.65) = 10.439% kept T HB3 GLU- 18 - HG LEU 74 4.167% * 10.1873% (0.10 10.00 0.84 0.65) = 10.187% kept T HG3 ARG+ 84 - HG LEU 90 4.167% * 8.3404% (0.22 10.00 0.31 0.14) = 8.340% kept T HB3 ARG+ 22 - HG LEU 74 4.167% * 7.6199% (0.04 10.00 1.41 0.91) = 7.620% kept T HB3 MET 97 - HG LEU 74 4.167% * 6.4698% (0.05 10.00 1.01 0.48) = 6.470% kept T HD3 PRO 52 - HG LEU 74 4.167% * 4.7719% (0.02 10.00 7.11 147.26) = 4.772% kept HD3 LYS+ 66 - HG LEU 74 4.167% * 4.1909% (0.11 1.00 3.31 12.29) = 4.191% kept T HG3 ARG+ 84 - HG LEU 74 4.167% * 2.6548% (0.08 10.00 0.28 0.17) = 2.655% kept T HB3 MET 126 - HG LEU 74 4.167% * 1.1016% (0.11 10.00 0.08 0.02) = 1.102% kept T HB2 HIS+ 8 - HG LEU 74 4.167% * 1.0843% (0.08 10.00 0.11 0.02) = 1.084% kept T HB3 MET 126 - HG LEU 90 4.167% * 0.7325% (0.30 10.00 0.02 0.02) = 0.733% T HB2 GLU- 18 - HG LEU 90 4.167% * 0.6929% (0.29 10.00 0.02 0.02) = 0.693% T HB3 GLU- 18 - HG LEU 90 4.167% * 0.6762% (0.28 10.00 0.02 0.02) = 0.676% T HB2 HIS+ 8 - HG LEU 90 4.167% * 0.5319% (0.22 10.00 0.02 0.02) = 0.532% HB VAL 99 - HG LEU 74 4.167% * 0.3375% (0.07 1.00 0.40 0.02) = 0.337% T HB3 ARG+ 22 - HG LEU 90 4.167% * 0.3011% (0.13 10.00 0.02 0.02) = 0.301% HG2 LYS+ 66 - HG LEU 90 4.167% * 0.0733% (0.30 1.00 0.02 0.02) = 0.073% HD3 LYS+ 66 - HG LEU 90 4.167% * 0.0707% (0.29 1.00 0.02 0.02) = 0.071% HB VAL 99 - HG LEU 90 4.167% * 0.0474% (0.20 1.00 0.02 0.02) = 0.047% HD3 LYS+ 55 - HG LEU 90 4.167% * 0.0474% (0.20 1.00 0.02 0.02) = 0.047% HB3 MET 97 - HG LEU 90 4.167% * 0.0357% (0.15 1.00 0.02 0.02) = 0.036% HD3 LYS+ 55 - HG LEU 74 4.167% * 0.0170% (0.07 1.00 0.02 0.02) = 0.017% Peak 2572 (1.63, 1.28, 27.62 ppm): 26 chemical-shift based assignments, quality = 0.247, support = 3.02, residual support = 23.4: HB2 LEU 67 - HG LEU 74 3.846% * 33.4178% (0.31 4.08 21.97) = 33.418% kept HG12 ILE 101 - HG LEU 74 3.846% * 16.3690% (0.31 2.00 5.03) = 16.369% kept HB ILE 100 - HG LEU 74 3.846% * 14.9757% (0.30 1.83 2.94) = 14.976% kept HD3 PRO 52 - HG LEU 74 3.846% * 9.5926% (0.05 7.11 147.26) = 9.593% kept HD2 LYS+ 120 - HG LEU 74 3.846% * 7.6706% (0.30 0.96 0.22) = 7.671% kept HB3 LEU 17 - HG LEU 74 3.846% * 5.9848% (0.10 2.14 1.53) = 5.985% kept HB3 ARG+ 22 - HG LEU 74 3.846% * 3.5681% (0.09 1.41 0.91) = 3.568% kept HD3 PRO 52 - QB ALA 103 3.846% * 2.1233% (0.02 4.29 22.09) = 2.123% kept HB3 MET 97 - HG LEU 74 3.846% * 2.0672% (0.08 1.01 0.48) = 2.067% kept HG3 LYS+ 78 - HG LEU 74 3.846% * 2.0458% (0.26 0.29 0.02) = 2.046% kept HG LEU 23 - HG LEU 74 3.846% * 1.4970% (0.30 0.18 0.16) = 1.497% kept HG2 LYS+ 110 - HG LEU 74 3.846% * 0.0862% (0.16 0.02 0.02) = 0.086% HG3 LYS+ 110 - HG LEU 74 3.846% * 0.0798% (0.15 0.02 0.02) = 0.080% HG12 ILE 101 - QB ALA 103 3.846% * 0.0602% (0.11 0.02 1.21) = 0.060% HB2 LEU 67 - QB ALA 103 3.846% * 0.0602% (0.11 0.02 0.02) = 0.060% HB ILE 100 - QB ALA 103 3.846% * 0.0600% (0.11 0.02 0.02) = 0.060% HG LEU 23 - QB ALA 103 3.846% * 0.0596% (0.11 0.02 0.02) = 0.060% HD2 LYS+ 120 - QB ALA 103 3.846% * 0.0590% (0.11 0.02 0.02) = 0.059% HG3 LYS+ 78 - QB ALA 103 3.846% * 0.0522% (0.10 0.02 0.02) = 0.052% HD3 LYS+ 32 - HG LEU 74 3.846% * 0.0409% (0.08 0.02 0.11) = 0.041% HG2 LYS+ 110 - QB ALA 103 3.846% * 0.0317% (0.06 0.02 0.02) = 0.032% HG3 LYS+ 110 - QB ALA 103 3.846% * 0.0293% (0.05 0.02 0.02) = 0.029% HB3 LEU 17 - QB ALA 103 3.846% * 0.0205% (0.04 0.02 0.02) = 0.021% HB3 ARG+ 22 - QB ALA 103 3.846% * 0.0186% (0.03 0.02 0.02) = 0.019% HB3 MET 97 - QB ALA 103 3.846% * 0.0150% (0.03 0.02 0.02) = 0.015% HD3 LYS+ 32 - QB ALA 103 3.846% * 0.0150% (0.03 0.02 0.02) = 0.015% Peak 2573 (1.61, 0.91, 27.80 ppm): 12 chemical-shift based assignments, quality = 0.222, support = 2.74, residual support = 22.5: O HB2 LEU 67 - QD1 LEU 67 8.333% * 92.4513% (0.23 10.0 2.83 23.72) = 92.451% kept HD3 PRO 52 - QD1 LEU 67 8.333% * 3.0936% (0.05 1.0 3.19 17.22) = 3.094% kept HB3 LEU 17 - QD1 LEU 67 8.333% * 2.7249% (0.23 1.0 0.59 0.02) = 2.725% kept HB ILE 100 - QD1 LEU 67 8.333% * 1.0354% (0.24 1.0 0.21 0.02) = 1.035% kept HG3 LYS+ 78 - QD1 LEU 67 8.333% * 0.1186% (0.29 1.0 0.02 0.02) = 0.119% HG2 LYS+ 110 - QD1 LEU 67 8.333% * 0.1117% (0.28 1.0 0.02 0.02) = 0.112% HG3 LYS+ 110 - QD1 LEU 67 8.333% * 0.1085% (0.27 1.0 0.02 0.02) = 0.108% HG12 ILE 101 - QD1 LEU 67 8.333% * 0.0925% (0.23 1.0 0.02 0.02) = 0.092% HG LEU 23 - QD1 LEU 67 8.333% * 0.0831% (0.21 1.0 0.02 0.02) = 0.083% HD2 LYS+ 120 - QD1 LEU 67 8.333% * 0.0783% (0.19 1.0 0.02 0.02) = 0.078% HD3 LYS+ 32 - QD1 LEU 67 8.333% * 0.0783% (0.19 1.0 0.02 0.02) = 0.078% HB3 LYS+ 32 - QD1 LEU 67 8.333% * 0.0239% (0.06 1.0 0.02 0.02) = 0.024% Peak 2574 (1.50, 2.03, 27.52 ppm): 27 chemical-shift based assignments, quality = 0.103, support = 1.04, residual support = 15.2: HG3 PRO 52 - HG3 ARG+ 53 3.704% * 71.8996% (0.13 1.00 1.31 21.15) = 71.900% kept HG LEU 74 - HG3 ARG+ 53 3.704% * 10.9513% (0.03 1.00 0.94 0.02) = 10.951% kept T HG LEU 74 - HG3 PRO 86 3.704% * 2.1930% (0.03 10.00 0.02 0.02) = 2.193% kept HB2 LYS+ 72 - HG3 ARG+ 53 3.704% * 1.1404% (0.13 1.00 0.02 0.02) = 1.140% kept HD3 LYS+ 108 - HG3 ARG+ 53 3.704% * 1.1006% (0.13 1.00 0.02 0.02) = 1.101% kept T HG LEU 74 - HG2 PRO 86 3.704% * 1.0958% (0.01 10.00 0.02 0.02) = 1.096% kept HG3 LYS+ 72 - HG3 ARG+ 53 3.704% * 1.0740% (0.12 1.00 0.02 0.02) = 1.074% kept HB2 LYS+ 72 - HG3 PRO 86 3.704% * 1.0678% (0.12 1.00 0.02 0.02) = 1.068% kept HG3 PRO 52 - HG3 PRO 86 3.704% * 1.0305% (0.12 1.00 0.02 0.02) = 1.030% kept HD3 LYS+ 108 - HG3 PRO 86 3.704% * 1.0305% (0.12 1.00 0.02 0.02) = 1.030% kept HG3 LYS+ 72 - HG3 PRO 86 3.704% * 1.0056% (0.12 1.00 0.02 0.02) = 1.006% kept HG LEU 43 - HG3 ARG+ 53 3.704% * 0.7526% (0.09 1.00 0.02 0.02) = 0.753% HG LEU 43 - HG3 PRO 86 3.704% * 0.7047% (0.08 1.00 0.02 0.02) = 0.705% HB2 LYS+ 72 - HG2 PRO 86 3.704% * 0.5336% (0.06 1.00 0.02 0.02) = 0.534% HG3 PRO 52 - HG2 PRO 86 3.704% * 0.5149% (0.06 1.00 0.02 0.02) = 0.515% HD3 LYS+ 108 - HG2 PRO 86 3.704% * 0.5149% (0.06 1.00 0.02 0.02) = 0.515% HG3 LYS+ 72 - HG2 PRO 86 3.704% * 0.5025% (0.06 1.00 0.02 0.02) = 0.502% QB ALA 70 - HG3 ARG+ 53 3.704% * 0.4783% (0.05 1.00 0.02 0.02) = 0.478% QB ALA 70 - HG3 PRO 86 3.704% * 0.4478% (0.05 1.00 0.02 0.02) = 0.448% HG LEU 9 - HG3 ARG+ 53 3.704% * 0.3969% (0.05 1.00 0.02 0.02) = 0.397% HG LEU 9 - HG3 PRO 86 3.704% * 0.3716% (0.04 1.00 0.02 0.02) = 0.372% HG LEU 43 - HG2 PRO 86 3.704% * 0.3521% (0.04 1.00 0.02 0.02) = 0.352% QB ALA 70 - HG2 PRO 86 3.704% * 0.2238% (0.03 1.00 0.02 0.02) = 0.224% HG LEU 9 - HG2 PRO 86 3.704% * 0.1857% (0.02 1.00 0.02 0.02) = 0.186% QG2 VAL 80 - HG3 ARG+ 53 3.704% * 0.1795% (0.02 1.00 0.02 0.02) = 0.180% QG2 VAL 80 - HG3 PRO 86 3.704% * 0.1681% (0.02 1.00 0.02 0.02) = 0.168% QG2 VAL 80 - HG2 PRO 86 3.704% * 0.0840% (0.01 1.00 0.02 0.02) = 0.084% Peak 2575 (1.46, 1.68, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.191, support = 0.293, residual support = 0.151: T HG LEU 90 - HG3 ARG+ 84 20.000% * 54.4190% (0.20 10.00 0.31 0.14) = 54.419% kept T HG LEU 74 - HG3 ARG+ 84 20.000% * 43.8406% (0.18 10.00 0.28 0.17) = 43.841% kept HB3 LEU 67 - HG3 ARG+ 84 20.000% * 1.0380% (0.59 1.00 0.02 0.12) = 1.038% kept QB ALA 70 - HG3 ARG+ 84 20.000% * 0.4220% (0.24 1.00 0.02 0.02) = 0.422% HB3 LYS+ 60 - HG3 ARG+ 84 20.000% * 0.2804% (0.16 1.00 0.02 0.02) = 0.280% Not enough support, support cutoff is 0.35 Peak unassigned. Peak 2576 (1.44, 0.81, 27.73 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.02) kept Peak 2578 (1.17, 1.45, 27.52 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.21) kept Peak 2579 (0.92, 2.03, 27.57 ppm): 36 chemical-shift based assignments, quality = 0.0788, support = 0.678, residual support = 3.13: QG2 VAL 87 - HG3 PRO 86 2.778% * 55.3954% (0.09 1.12 4.47) = 55.395% kept QG2 VAL 87 - HG2 PRO 86 2.778% * 14.4555% (0.07 0.37 4.47) = 14.455% kept QG2 VAL 99 - HG3 PRO 86 2.778% * 1.8762% (0.16 0.02 0.02) = 1.876% kept HD3 LYS+ 120 - HG3 PRO 86 2.778% * 1.8720% (0.16 0.02 0.02) = 1.872% kept QG2 VAL 73 - HG3 PRO 86 2.778% * 1.8720% (0.16 0.02 0.02) = 1.872% kept QG2 VAL 99 - HG2 PRO 86 2.778% * 1.4889% (0.13 0.02 0.02) = 1.489% kept QG2 VAL 73 - HG2 PRO 86 2.778% * 1.4855% (0.13 0.02 0.02) = 1.486% kept HD3 LYS+ 120 - HG2 PRO 86 2.778% * 1.4855% (0.13 0.02 0.02) = 1.486% kept QD1 LEU 17 - HG3 PRO 86 2.778% * 1.2888% (0.11 0.02 0.02) = 1.289% kept QG1 VAL 105 - HG3 PRO 86 2.778% * 1.2137% (0.11 0.02 0.02) = 1.214% kept HG LEU 74 - HG3 PRO 86 2.778% * 1.1651% (0.10 0.02 0.02) = 1.165% kept HG13 ILE 68 - HG3 PRO 86 2.778% * 1.0622% (0.09 0.02 0.02) = 1.062% kept HG2 LYS+ 78 - HG3 PRO 86 2.778% * 1.0622% (0.09 0.02 0.02) = 1.062% kept QD1 LEU 17 - HG2 PRO 86 2.778% * 1.0227% (0.09 0.02 0.02) = 1.023% kept QG1 VAL 105 - HG2 PRO 86 2.778% * 0.9631% (0.08 0.02 0.02) = 0.963% HG LEU 74 - HG2 PRO 86 2.778% * 0.9245% (0.08 0.02 0.02) = 0.925% QD1 LEU 67 - HG3 PRO 86 2.778% * 0.9133% (0.08 0.02 0.02) = 0.913% HG2 LYS+ 78 - HG2 PRO 86 2.778% * 0.8429% (0.07 0.02 0.02) = 0.843% HG13 ILE 68 - HG2 PRO 86 2.778% * 0.8429% (0.07 0.02 0.02) = 0.843% QG1 VAL 47 - HG3 PRO 86 2.778% * 0.7713% (0.07 0.02 0.02) = 0.771% QD1 LEU 67 - HG2 PRO 86 2.778% * 0.7247% (0.06 0.02 0.02) = 0.725% QG2 VAL 105 - HG3 PRO 86 2.778% * 0.7042% (0.06 0.02 0.02) = 0.704% HG12 ILE 29 - HG3 PRO 86 2.778% * 0.6400% (0.06 0.02 0.02) = 0.640% QG1 VAL 47 - HG2 PRO 86 2.778% * 0.6121% (0.05 0.02 0.02) = 0.612% QG2 VAL 62 - HG3 PRO 86 2.778% * 0.5791% (0.05 0.02 0.02) = 0.579% QG2 VAL 105 - HG2 PRO 86 2.778% * 0.5588% (0.05 0.02 0.02) = 0.559% QD1 ILE 100 - HG3 PRO 86 2.778% * 0.5254% (0.05 0.02 0.02) = 0.525% HG12 ILE 29 - HG2 PRO 86 2.778% * 0.5079% (0.04 0.02 0.02) = 0.508% HG12 ILE 68 - HG3 PRO 86 2.778% * 0.4678% (0.04 0.02 0.02) = 0.468% QG2 ILE 29 - HG3 PRO 86 2.778% * 0.4678% (0.04 0.02 0.02) = 0.468% QG2 VAL 62 - HG2 PRO 86 2.778% * 0.4595% (0.04 0.02 0.02) = 0.460% QD1 ILE 100 - HG2 PRO 86 2.778% * 0.4169% (0.04 0.02 0.02) = 0.417% QG2 ILE 29 - HG2 PRO 86 2.778% * 0.3712% (0.03 0.02 0.02) = 0.371% HG12 ILE 68 - HG2 PRO 86 2.778% * 0.3712% (0.03 0.02 0.02) = 0.371% HG3 LYS+ 63 - HG3 PRO 86 2.778% * 0.3286% (0.03 0.02 0.02) = 0.329% HG3 LYS+ 63 - HG2 PRO 86 2.778% * 0.2607% (0.02 0.02 0.02) = 0.261% Not enough quality. Peak unassigned. Peak 2581 (0.82, 1.45, 27.71 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.02) kept Peak 2582 (0.84, 1.16, 27.48 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.32) kept Peak 2583 (0.73, 1.27, 27.62 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.05) kept Peak 2584 (0.72, 0.71, 27.66 ppm): 2 diagonal assignments: HG2 PRO 59 - HG2 PRO 59 (0.12) kept HG LEU 74 - HG LEU 74 (0.01) kept Peak 2585 (0.56, 1.28, 27.59 ppm): 6 chemical-shift based assignments, quality = 0.335, support = 0.919, residual support = 4.86: T QD1 ILE 101 - HG LEU 74 16.667% * 90.3233% (0.36 10.00 0.87 5.03) = 90.323% kept HG13 ILE 101 - HG LEU 74 16.667% * 6.1103% (0.10 1.00 2.11 5.03) = 6.110% kept T QD1 LEU 23 - HG LEU 74 16.667% * 2.9644% (0.06 10.00 0.18 0.16) = 2.964% kept QD1 ILE 101 - QB ALA 103 16.667% * 0.3577% (0.13 1.00 0.09 1.21) = 0.358% HG13 ILE 101 - QB ALA 103 16.667% * 0.2324% (0.04 1.00 0.22 1.21) = 0.232% QD1 LEU 23 - QB ALA 103 16.667% * 0.0118% (0.02 1.00 0.02 0.02) = 0.012% Peak 2586 (0.46, 0.72, 27.61 ppm): 6 chemical-shift based assignments, quality = 0.0855, support = 3.34, residual support = 54.4: O T QD2 LEU 74 - HG LEU 74 16.667% * 72.0403% (0.05 10.0 10.00 4.26 74.76) = 72.040% kept QD2 LEU 43 - HG2 PRO 59 16.667% * 9.7178% (0.28 1.0 1.00 0.47 0.52) = 9.718% kept QG2 ILE 68 - HG LEU 74 16.667% * 8.1622% (0.05 1.0 1.00 2.15 4.53) = 8.162% kept QD2 LEU 74 - HG2 PRO 59 16.667% * 6.7811% (0.25 1.0 1.00 0.38 0.02) = 6.781% kept QD2 LEU 43 - HG LEU 74 16.667% * 2.9202% (0.06 1.0 1.00 0.70 2.42) = 2.920% kept QG2 ILE 68 - HG2 PRO 59 16.667% * 0.3783% (0.26 1.0 1.00 0.02 0.02) = 0.378% Peak 2587 (-0.03, 0.71, 27.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2588 (8.45, 1.78, 27.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2591 (3.28, 1.78, 27.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2604 (1.45, 1.44, 27.27 ppm): 2 diagonal assignments: HG LEU 90 - HG LEU 90 (0.63) kept HG LEU 74 - HG LEU 74 (0.09) kept Peak 2605 (1.45, 1.16, 27.45 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.27) kept Peak 2611 (1.16, 1.15, 27.44 ppm): 2 diagonal assignments: HG LEU 74 - HG LEU 74 (0.89) kept HG3 PRO 59 - HG3 PRO 59 (0.80) kept Peak 2614 (0.90, 0.92, 27.41 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.32) kept Peak 2617 (4.32, 1.57, 27.07 ppm): 8 chemical-shift based assignments, quality = 0.422, support = 3.26, residual support = 39.8: T HD3 PRO 52 - HG LEU 17 12.500% * 52.5741% (0.34 10.00 4.71 73.75) = 52.574% kept T HA LEU 90 - HG LEU 17 12.500% * 25.1520% (0.23 10.00 1.45 1.54) = 25.152% kept HA ILE 29 - HG LEU 17 12.500% * 14.5879% (0.86 1.00 2.22 4.32) = 14.588% kept HA VAL 73 - HG LEU 17 12.500% * 7.3759% (0.79 1.00 1.22 0.11) = 7.376% kept HA PRO 112 - HG LEU 17 12.500% * 0.1375% (0.90 1.00 0.02 0.02) = 0.137% HA PRO 104 - HG LEU 17 12.500% * 0.0953% (0.62 1.00 0.02 0.02) = 0.095% HA VAL 94 - HG LEU 17 12.500% * 0.0428% (0.28 1.00 0.02 0.02) = 0.043% HB THR 61 - HG LEU 17 12.500% * 0.0346% (0.23 1.00 0.02 0.02) = 0.035% Peak 2618 (4.32, 0.99, 26.96 ppm): 8 chemical-shift based assignments, quality = 0.0865, support = 3.19, residual support = 34.8: T HA VAL 73 - HG LEU 74 12.500% * 47.5002% (0.11 10.00 3.05 9.64) = 47.500% kept T HD3 PRO 52 - HG LEU 74 12.500% * 20.4442% (0.05 10.00 7.11 147.26) = 20.444% kept T HA ILE 29 - HG LEU 74 12.500% * 14.1667% (0.12 10.00 0.57 0.20) = 14.167% kept T HA VAL 94 - HG LEU 74 12.500% * 7.7795% (0.04 10.00 0.84 0.28) = 7.779% kept T HB THR 61 - HG LEU 74 12.500% * 4.7375% (0.03 10.00 0.63 0.28) = 4.737% kept HA PRO 104 - HG LEU 74 12.500% * 4.3725% (0.08 1.00 2.50 0.46) = 4.373% kept HA PRO 112 - HG LEU 74 12.500% * 0.8791% (0.12 1.00 0.33 0.02) = 0.879% T HA LEU 90 - HG LEU 74 12.500% * 0.1203% (0.03 10.00 0.02 0.12) = 0.120% 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): 6 chemical-shift based assignments, quality = 0.316, support = 1.85, residual support = 4.03: T QG2 ILE 29 - HG LEU 17 16.667% * 51.0271% (0.32 10.00 1.85 4.32) = 51.027% kept T HG12 ILE 29 - HG LEU 17 16.667% * 38.8803% (0.24 10.00 1.90 4.32) = 38.880% kept HG LEU 74 - HG LEU 17 16.667% * 9.5411% (0.64 1.00 1.73 1.53) = 9.541% kept HG3 LYS+ 63 - HG LEU 17 16.667% * 0.3106% (0.41 1.00 0.09 0.02) = 0.311% QG2 VAL 62 - HG LEU 17 16.667% * 0.1857% (0.26 1.00 0.08 0.02) = 0.186% HG12 ILE 68 - HG LEU 17 16.667% * 0.0551% (0.32 1.00 0.02 0.02) = 0.055% Peak 2633 (0.84, 1.56, 27.04 ppm): 16 chemical-shift based assignments, quality = 0.698, support = 2.08, residual support = 15.2: T QD1 ILE 29 - HG LEU 17 6.250% * 61.7735% (0.89 1.0 10.00 1.81 4.32) = 61.774% kept O T QD2 LEU 17 - HG LEU 17 6.250% * 27.1444% (0.35 10.0 10.00 3.35 45.79) = 27.144% kept T QG1 VAL 13 - HG LEU 17 6.250% * 2.9908% (0.82 1.0 10.00 0.10 0.02) = 2.991% kept T QD2 LEU 90 - HG LEU 17 6.250% * 2.9282% (0.26 1.0 10.00 0.29 1.54) = 2.928% kept HG LEU 74 - HG LEU 17 6.250% * 2.4601% (0.37 1.0 1.00 1.73 1.53) = 2.460% kept QD1 ILE 100 - HG LEU 17 6.250% * 1.2121% (0.91 1.0 1.00 0.35 0.02) = 1.212% kept T HG2 LYS+ 117 - HG LEU 17 6.250% * 0.6486% (0.84 1.0 10.00 0.02 0.02) = 0.649% T HG3 LYS+ 117 - HG LEU 17 6.250% * 0.5527% (0.72 1.0 10.00 0.02 0.02) = 0.553% QG2 VAL 13 - HG LEU 17 6.250% * 0.0684% (0.89 1.0 1.00 0.02 0.02) = 0.068% HG2 LYS+ 113 - HG LEU 17 6.250% * 0.0497% (0.65 1.0 1.00 0.02 0.02) = 0.050% HB ILE 101 - HG LEU 17 6.250% * 0.0439% (0.57 1.0 1.00 0.02 0.02) = 0.044% QG1 VAL 94 - HG LEU 17 6.250% * 0.0439% (0.57 1.0 1.00 0.02 0.02) = 0.044% HG3 LYS+ 113 - HG LEU 17 6.250% * 0.0352% (0.46 1.0 1.00 0.02 0.02) = 0.035% QD1 LEU 90 - HG LEU 17 6.250% * 0.0180% (0.23 1.0 1.00 0.02 1.54) = 0.018% QG2 ILE 100 - HG LEU 17 6.250% * 0.0161% (0.21 1.0 1.00 0.02 0.02) = 0.016% HG3 LYS+ 111 - HG LEU 17 6.250% * 0.0143% (0.19 1.0 1.00 0.02 0.02) = 0.014% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2644 (3.46, 3.45, 67.59 ppm): 1 diagonal assignment: HA VAL 80 - HA VAL 80 (0.64) kept Peak 2645 (2.28, 3.45, 67.62 ppm): 5 chemical-shift based assignments, quality = 0.312, support = 1.74, residual support = 4.91: T HD3 PRO 52 - HA VAL 80 20.000% * 69.5090% (0.38 1.0 10.00 1.71 2.16) = 69.509% kept O HB VAL 80 - HA VAL 80 20.000% * 30.3152% (0.16 10.0 1.00 1.82 11.23) = 30.315% kept HB2 PRO 86 - HA VAL 80 20.000% * 0.0728% (0.34 1.0 1.00 0.02 0.02) = 0.073% HA1 GLY 58 - HA VAL 80 20.000% * 0.0698% (0.33 1.0 1.00 0.02 0.02) = 0.070% HG3 GLU- 64 - HA VAL 80 20.000% * 0.0333% (0.16 1.0 1.00 0.02 0.02) = 0.033% 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): 6 chemical-shift based assignments, quality = 0.147, support = 1.23, residual support = 3.09: T QB ALA 103 - HA THR 46 16.667% * 70.2026% (0.17 1.0 10.00 1.33 2.58) = 70.203% kept O QG2 THR 46 - HA THR 46 16.667% * 27.4658% (0.09 10.0 1.00 1.05 4.66) = 27.466% kept HG LEU 74 - HA THR 46 16.667% * 2.2303% (0.12 1.0 1.00 0.63 0.02) = 2.230% kept QB ALA 11 - HA THR 46 16.667% * 0.0444% (0.07 1.0 1.00 0.02 0.02) = 0.044% HB2 LYS+ 55 - HA THR 46 16.667% * 0.0300% (0.05 1.0 1.00 0.02 0.02) = 0.030% HB2 LEU 17 - HA THR 46 16.667% * 0.0269% (0.04 1.0 1.00 0.02 0.02) = 0.027% Not enough quality. Peak unassigned. Peak 2649 (0.91, 3.45, 67.57 ppm): 16 chemical-shift based assignments, quality = 0.192, support = 2.01, residual support = 9.54: O QG1 VAL 80 - HA VAL 80 6.250% * 84.5686% (0.18 10.0 2.19 11.23) = 84.569% kept HG LEU 74 - HA VAL 80 6.250% * 10.9209% (0.34 1.0 1.33 0.44) = 10.921% kept QD1 LEU 17 - HA VAL 80 6.250% * 2.1852% (0.21 1.0 0.42 0.02) = 2.185% kept QG2 VAL 73 - HA VAL 80 6.250% * 0.2457% (0.51 1.0 0.02 0.15) = 0.246% HD3 LYS+ 120 - HA VAL 80 6.250% * 0.2457% (0.51 1.0 0.02 0.84) = 0.246% QG2 VAL 99 - HA VAL 80 6.250% * 0.2377% (0.50 1.0 0.02 0.02) = 0.238% HG2 LYS+ 78 - HA VAL 80 6.250% * 0.2377% (0.50 1.0 0.02 0.15) = 0.238% HG13 ILE 68 - HA VAL 80 6.250% * 0.2377% (0.50 1.0 0.02 0.02) = 0.238% QG2 VAL 87 - HA VAL 80 6.250% * 0.2289% (0.48 1.0 0.02 0.02) = 0.229% QD1 LEU 67 - HA VAL 80 6.250% * 0.2194% (0.46 1.0 0.02 0.02) = 0.219% QG1 VAL 47 - HA VAL 80 6.250% * 0.1990% (0.42 1.0 0.02 0.02) = 0.199% QG2 VAL 105 - HA VAL 80 6.250% * 0.1882% (0.39 1.0 0.02 0.02) = 0.188% QD1 ILE 100 - HA VAL 80 6.250% * 0.1006% (0.21 1.0 0.02 0.02) = 0.101% QG1 VAL 105 - HA VAL 80 6.250% * 0.0935% (0.20 1.0 0.02 0.02) = 0.093% QG1 VAL 122 - HA VAL 80 6.250% * 0.0542% (0.11 1.0 0.02 0.02) = 0.054% HG12 ILE 29 - HA VAL 80 6.250% * 0.0371% (0.08 1.0 0.02 0.02) = 0.037% Peak 2651 (8.88, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2652 (7.33, 3.08, 67.44 ppm): 7 chemical-shift based assignments, quality = 0.442, support = 2.87, residual support = 20.5: O HN VAL 47 - HA VAL 47 14.286% * 89.0881% (0.44 10.0 2.97 22.18) = 89.088% kept HE21 GLN 16 - HA VAL 47 14.286% * 10.4504% (0.48 1.0 2.14 6.91) = 10.450% kept HZ2 TRP 51 - HA VAL 47 14.286% * 0.0948% (0.47 1.0 0.02 0.13) = 0.095% HZ PHE 34 - HA VAL 47 14.286% * 0.0948% (0.47 1.0 0.02 0.02) = 0.095% QD PHE 34 - HA VAL 47 14.286% * 0.0948% (0.47 1.0 0.02 0.02) = 0.095% QE PHE 34 - HA VAL 47 14.286% * 0.0948% (0.47 1.0 0.02 0.02) = 0.095% HN ARG+ 84 - HA VAL 47 14.286% * 0.0822% (0.41 1.0 0.02 0.02) = 0.082% Peak 2653 (7.05, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2654 (6.89, 0.91, 26.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2655 (5.57, 0.90, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2656 (4.71, 0.91, 26.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2657 (3.09, 3.08, 67.42 ppm): 1 diagonal assignment: HA VAL 47 - HA VAL 47 (0.52) kept Peak 2661 (1.42, 0.91, 25.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2662 (1.20, 0.91, 26.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2664 (0.89, 3.08, 67.43 ppm): 16 chemical-shift based assignments, quality = 0.425, support = 3.02, residual support = 21.6: O QG2 VAL 47 - HA VAL 47 6.250% * 55.1506% (0.48 10.0 3.29 22.18) = 55.151% kept O QG1 VAL 47 - HA VAL 47 6.250% * 42.2414% (0.37 10.0 2.78 22.18) = 42.241% kept HG LEU 74 - HA VAL 47 6.250% * 2.0800% (0.28 1.0 1.29 0.12) = 2.080% kept QG1 VAL 80 - HA VAL 47 6.250% * 0.0610% (0.53 1.0 0.02 0.02) = 0.061% QG1 VAL 122 - HA VAL 47 6.250% * 0.0610% (0.53 1.0 0.02 0.02) = 0.061% QG2 VAL 125 - HA VAL 47 6.250% * 0.0552% (0.48 1.0 0.02 0.02) = 0.055% QG1 VAL 40 - HA VAL 47 6.250% * 0.0533% (0.46 1.0 0.02 0.02) = 0.053% QG2 VAL 105 - HA VAL 47 6.250% * 0.0447% (0.39 1.0 0.02 0.02) = 0.045% QD1 ILE 100 - HA VAL 47 6.250% * 0.0427% (0.37 1.0 0.02 0.02) = 0.043% QG2 VAL 122 - HA VAL 47 6.250% * 0.0373% (0.32 1.0 0.02 0.02) = 0.037% QD1 LEU 67 - HA VAL 47 6.250% * 0.0373% (0.32 1.0 0.02 0.48) = 0.037% QG2 VAL 87 - HA VAL 47 6.250% * 0.0348% (0.30 1.0 0.02 0.02) = 0.035% HG2 LYS+ 78 - HA VAL 47 6.250% * 0.0324% (0.28 1.0 0.02 0.02) = 0.032% HG13 ILE 68 - HA VAL 47 6.250% * 0.0324% (0.28 1.0 0.02 0.02) = 0.032% QG2 ILE 100 - HA VAL 47 6.250% * 0.0190% (0.16 1.0 0.02 0.02) = 0.019% QD1 LEU 90 - HA VAL 47 6.250% * 0.0171% (0.15 1.0 0.02 0.02) = 0.017% Peak 2665 (0.11, 3.08, 67.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2666 (0.11, 0.91, 26.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2667 (8.82, 0.45, 25.58 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 0.866, residual support = 0.607: HN ASN 57 - QD2 LEU 74 33.333% * 59.5483% (0.87 1.19 0.93) = 59.548% kept HN LYS+ 32 - QD2 LEU 74 33.333% * 21.6394% (0.91 0.41 0.11) = 21.639% kept HN LYS+ 60 - QD2 LEU 74 33.333% * 18.8124% (0.88 0.37 0.15) = 18.812% kept Peak 2668 (8.47, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.624, support = 3.97, residual support = 48.9: HN LEU 74 - QD2 LEU 74 16.667% * 65.3803% (0.55 5.74 74.76) = 65.380% kept HN GLY 92 - QD2 LEU 74 16.667% * 12.8553% (0.85 0.72 0.02) = 12.855% kept HN LYS+ 113 - QD2 LEU 74 16.667% * 9.2442% (0.85 0.52 0.02) = 9.244% kept HN GLU- 18 - QD2 LEU 74 16.667% * 7.5317% (0.47 0.76 0.65) = 7.532% kept HN GLU- 107 - QD2 LEU 74 16.667% * 4.8604% (0.90 0.26 0.02) = 4.860% kept HN GLU- 10 - QD2 LEU 74 16.667% * 0.1281% (0.31 0.02 0.02) = 0.128% Peak 2669 (7.99, 1.62, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2670 (7.98, 0.48, 25.65 ppm): 5 chemical-shift based assignments, quality = 0.228, support = 1.38, residual support = 10.0: HE22 GLN 16 - QD2 LEU 74 20.000% * 78.5765% (0.23 1.65 12.10) = 78.576% kept HN LEU 43 - QD2 LEU 74 20.000% * 20.4817% (0.24 0.40 2.42) = 20.482% kept HN MET 126 - QD2 LEU 74 20.000% * 0.5819% (0.14 0.02 0.02) = 0.582% HN LYS+ 111 - QD2 LEU 74 20.000% * 0.1800% (0.04 0.02 0.02) = 0.180% HN SER 27 - QD2 LEU 74 20.000% * 0.1800% (0.04 0.02 0.02) = 0.180% Peak 2671 (4.99, 0.45, 25.51 ppm): 2 chemical-shift based assignments, quality = 0.898, support = 0.862, residual support = 4.48: HA ILE 68 - QD2 LEU 74 50.000% * 98.7107% (0.90 0.87 4.53) = 98.711% kept HA PHE 34 - QD2 LEU 74 50.000% * 1.2893% (0.51 0.02 0.59) = 1.289% kept Peak 2672 (3.72, 0.47, 25.58 ppm): 5 chemical-shift based assignments, quality = 0.461, support = 2.89, residual support = 119.2: HD3 PRO 52 - QD2 LEU 74 20.000% * 80.6861% (0.49 3.40 147.26) = 80.686% kept HA LEU 43 - QD2 LEU 74 20.000% * 15.8607% (0.37 0.88 2.42) = 15.861% kept HD3 PRO 104 - QD2 LEU 74 20.000% * 2.6132% (0.19 0.29 0.46) = 2.613% kept HA ILE 48 - QD2 LEU 74 20.000% * 0.5740% (0.59 0.02 3.79) = 0.574% HB2 HIS+ 4 - QD2 LEU 74 20.000% * 0.2659% (0.28 0.02 0.02) = 0.266% Peak 2673 (3.45, 0.48, 25.58 ppm): 10 chemical-shift based assignments, quality = 0.294, support = 2.94, residual support = 122.7: HD3 PRO 52 - QD2 LEU 74 10.000% * 83.1509% (0.33 3.40 147.26) = 83.151% kept HB2 SER 69 - QD2 LEU 74 10.000% * 9.4107% (0.13 0.97 2.23) = 9.411% kept HB3 PRO 31 - QD2 LEU 74 10.000% * 3.9211% (0.14 0.37 0.02) = 3.921% kept HD3 PRO 31 - QD2 LEU 74 10.000% * 1.8293% (0.21 0.12 0.02) = 1.829% kept HA VAL 80 - QD2 LEU 74 10.000% * 0.5128% (0.34 0.02 0.44) = 0.513% HA VAL 62 - QD2 LEU 74 10.000% * 0.3954% (0.26 0.02 0.21) = 0.395% HA1 GLY 71 - QD2 LEU 74 10.000% * 0.3347% (0.22 0.02 0.02) = 0.335% HB THR 79 - QD2 LEU 74 10.000% * 0.2127% (0.14 0.02 0.02) = 0.213% HA ILE 48 - QD2 LEU 74 10.000% * 0.1173% (0.08 0.02 3.79) = 0.117% HA THR 39 - QD2 LEU 74 10.000% * 0.1152% (0.08 0.02 0.02) = 0.115% Peak 2674 (2.11, 0.48, 25.60 ppm): 14 chemical-shift based assignments, quality = 0.191, support = 1.98, residual support = 46.7: HB3 GLU- 75 - QD2 LEU 74 7.143% * 40.8057% (0.25 2.04 3.69) = 40.806% kept HD3 PRO 52 - QD2 LEU 74 7.143% * 30.4977% (0.11 3.40 147.26) = 30.498% kept HB3 LEU 43 - QD2 LEU 74 7.143% * 8.2094% (0.26 0.40 2.42) = 8.209% kept HG3 GLU- 56 - QD2 LEU 74 7.143% * 7.4199% (0.26 0.36 0.02) = 7.420% kept HB VAL 65 - QD2 LEU 74 7.143% * 4.1251% (0.17 0.30 0.02) = 4.125% kept HB2 ASP- 28 - QD2 LEU 74 7.143% * 2.8552% (0.08 0.44 0.46) = 2.855% kept HA1 GLY 58 - QD2 LEU 74 7.143% * 2.5244% (0.05 0.60 0.02) = 2.524% kept HB2 LEU 43 - QD2 LEU 74 7.143% * 2.3286% (0.07 0.40 2.42) = 2.329% kept HB VAL 47 - QD2 LEU 74 7.143% * 0.5893% (0.08 0.09 0.12) = 0.589% HB VAL 87 - QD2 LEU 74 7.143% * 0.2543% (0.16 0.02 0.02) = 0.254% HB VAL 125 - QD2 LEU 74 7.143% * 0.1294% (0.08 0.02 0.02) = 0.129% HB2 LYS+ 110 - QD2 LEU 74 7.143% * 0.1046% (0.07 0.02 0.02) = 0.105% HD3 LYS+ 110 - QD2 LEU 74 7.143% * 0.0830% (0.05 0.02 0.02) = 0.083% HG3 GLN 102 - QD2 LEU 74 7.143% * 0.0734% (0.05 0.02 0.02) = 0.073% Peak 2675 (1.63, 0.91, 25.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2676 (1.64, 0.48, 25.61 ppm): 14 chemical-shift based assignments, quality = 0.14, support = 1.43, residual support = 42.0: HB2 LEU 67 - QD2 LEU 74 7.143% * 27.2485% (0.21 1.05 21.97) = 27.248% kept HD3 PRO 52 - QD2 LEU 74 7.143% * 23.1450% (0.05 3.40 147.26) = 23.145% kept HG3 ARG+ 84 - QD2 LEU 74 7.143% * 18.9402% (0.17 0.90 0.17) = 18.940% kept HB3 MET 97 - QD2 LEU 74 7.143% * 11.9569% (0.24 0.39 0.48) = 11.957% kept HD3 LYS+ 66 - QD2 LEU 74 7.143% * 8.5845% (0.08 0.86 12.29) = 8.584% kept HG2 LYS+ 66 - QD2 LEU 74 7.143% * 6.4427% (0.05 1.04 12.29) = 6.443% kept HB3 ARG+ 22 - QD2 LEU 74 7.143% * 0.6685% (0.27 0.02 0.91) = 0.669% HD2 LYS+ 120 - QD2 LEU 74 7.143% * 0.6117% (0.24 0.02 0.22) = 0.612% HG LEU 23 - QD2 LEU 74 7.143% * 0.5812% (0.23 0.02 0.16) = 0.581% HG12 ILE 101 - QD2 LEU 74 7.143% * 0.5178% (0.21 0.02 5.03) = 0.518% HB ILE 100 - QD2 LEU 74 7.143% * 0.4854% (0.19 0.02 2.94) = 0.485% HB2 HIS+ 8 - QD2 LEU 74 7.143% * 0.4211% (0.17 0.02 0.02) = 0.421% HG3 LYS+ 78 - QD2 LEU 74 7.143% * 0.2730% (0.11 0.02 0.02) = 0.273% HB3 MET 126 - QD2 LEU 74 7.143% * 0.1235% (0.05 0.02 0.02) = 0.123% Peak 2677 (1.46, 0.47, 25.55 ppm): 7 chemical-shift based assignments, quality = 0.285, support = 2.45, residual support = 39.6: T HB3 LEU 67 - QD2 LEU 74 14.286% * 65.0629% (0.36 1.0 10.00 1.55 21.97) = 65.063% kept O T HG LEU 74 - QD2 LEU 74 14.286% * 33.8266% (0.15 10.0 10.00 4.26 74.76) = 33.827% kept HB3 LYS+ 60 - QD2 LEU 74 14.286% * 0.8924% (0.22 1.0 1.00 0.34 0.15) = 0.892% HD3 LYS+ 113 - QD2 LEU 74 14.286% * 0.1059% (0.11 1.0 1.00 0.08 0.02) = 0.106% HG LEU 90 - QD2 LEU 74 14.286% * 0.0607% (0.26 1.0 1.00 0.02 0.12) = 0.061% HG3 LYS+ 55 - QD2 LEU 74 14.286% * 0.0288% (0.12 1.0 1.00 0.02 0.02) = 0.029% QB ALA 70 - QD2 LEU 74 14.286% * 0.0228% (0.10 1.0 1.00 0.02 0.02) = 0.023% Peak 2679 (1.19, 0.47, 25.61 ppm): 7 chemical-shift based assignments, quality = 0.464, support = 3.85, residual support = 68.7: O HG LEU 74 - QD2 LEU 74 14.286% * 54.4992% (0.53 10.0 4.26 74.76) = 54.499% kept O HB2 LEU 74 - QD2 LEU 74 14.286% * 36.7750% (0.36 10.0 3.74 74.76) = 36.775% kept HB ILE 68 - QD2 LEU 74 14.286% * 5.9201% (0.55 1.0 2.09 4.53) = 5.920% kept HB3 LYS+ 66 - QD2 LEU 74 14.286% * 1.6797% (0.38 1.0 0.86 12.29) = 1.680% kept QG2 THR 106 - QD2 LEU 74 14.286% * 1.1022% (0.29 1.0 0.74 0.68) = 1.102% kept HG3 PRO 59 - QD2 LEU 74 14.286% * 0.0127% (0.12 1.0 0.02 0.02) = 0.013% HD2 LYS+ 111 - QD2 LEU 74 14.286% * 0.0113% (0.11 1.0 0.02 0.02) = 0.011% Peak 2682 (0.91, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2683 (0.89, 0.48, 25.57 ppm): 16 chemical-shift based assignments, quality = 0.19, support = 3.81, residual support = 63.7: O HG LEU 74 - QD2 LEU 74 6.250% * 82.9488% (0.19 10.0 4.26 74.76) = 82.949% kept HG13 ILE 68 - QD2 LEU 74 6.250% * 10.0212% (0.21 1.0 2.12 4.53) = 10.021% kept QD1 LEU 67 - QD2 LEU 74 6.250% * 5.6385% (0.24 1.0 1.05 21.97) = 5.639% kept QG1 VAL 80 - QD2 LEU 74 6.250% * 0.1560% (0.35 1.0 0.02 0.44) = 0.156% QG1 VAL 122 - QD2 LEU 74 6.250% * 0.1505% (0.34 1.0 0.02 2.84) = 0.151% QG2 VAL 125 - QD2 LEU 74 6.250% * 0.1303% (0.29 1.0 0.02 0.02) = 0.130% QG2 VAL 47 - QD2 LEU 74 6.250% * 0.1303% (0.29 1.0 0.02 0.12) = 0.130% QG2 VAL 105 - QD2 LEU 74 6.250% * 0.1249% (0.28 1.0 0.02 0.31) = 0.125% QG1 VAL 40 - QD2 LEU 74 6.250% * 0.1249% (0.28 1.0 0.02 0.02) = 0.125% QG1 VAL 47 - QD2 LEU 74 6.250% * 0.1192% (0.27 1.0 0.02 0.12) = 0.119% QD1 ILE 100 - QD2 LEU 74 6.250% * 0.1041% (0.23 1.0 0.02 2.94) = 0.104% QG2 VAL 87 - QD2 LEU 74 6.250% * 0.1009% (0.23 1.0 0.02 0.02) = 0.101% HG2 LYS+ 78 - QD2 LEU 74 6.250% * 0.0946% (0.21 1.0 0.02 0.02) = 0.095% QG2 VAL 122 - QD2 LEU 74 6.250% * 0.0821% (0.19 1.0 0.02 2.84) = 0.082% QG2 ILE 100 - QD2 LEU 74 6.250% * 0.0389% (0.09 1.0 0.02 2.94) = 0.039% QD1 LEU 90 - QD2 LEU 74 6.250% * 0.0347% (0.08 1.0 0.02 0.12) = 0.035% Peak 2687 (0.48, 1.62, 25.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2688 (0.47, 0.46, 25.58 ppm): 1 diagonal assignment: QD2 LEU 74 - QD2 LEU 74 (0.38) kept Peak 2691 (-0.06, 0.47, 25.59 ppm): 1 chemical-shift based assignment, quality = 0.442, support = 3.38, residual support = 74.8: O T QD1 LEU 74 - QD2 LEU 74 100.000% *100.0000% (0.44 10.0 10.00 3.38 74.76) = 100.000% kept Peak 2692 (-0.11, 1.62, 25.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2693 (8.60, 0.89, 25.32 ppm): 8 chemical-shift based assignments, quality = 0.0918, support = 0.602, residual support = 0.199: HN THR 39 - QD1 LEU 17 12.500% * 60.2000% (0.09 0.87 0.29) = 60.200% kept HN VAL 73 - QD1 LEU 17 12.500% * 18.1636% (0.06 0.35 0.11) = 18.164% kept HN LYS+ 20 - QD1 LEU 17 12.500% * 11.5358% (0.13 0.11 0.02) = 11.536% kept HN LYS+ 20 - QD1 LEU 90 12.500% * 3.0952% (0.19 0.02 0.02) = 3.095% kept HN VAL 80 - QD1 LEU 90 12.500% * 2.0427% (0.13 0.02 0.02) = 2.043% kept HN THR 39 - QD1 LEU 90 12.500% * 2.0427% (0.13 0.02 0.02) = 2.043% kept HN VAL 73 - QD1 LEU 90 12.500% * 1.5370% (0.10 0.02 0.02) = 1.537% kept HN VAL 80 - QD1 LEU 17 12.500% * 1.3830% (0.09 0.02 0.02) = 1.383% kept Not enough quality. Peak unassigned. Peak 2694 (7.84, 1.40, 25.25 ppm): 10 chemical-shift based assignments, quality = 0.191, support = 0.823, residual support = 1.09: HE22 GLN 16 - HG3 LYS+ 108 10.000% * 45.9974% (0.32 0.44 0.38) = 45.997% kept HE22 GLN 16 - HG3 LYS+ 55 10.000% * 26.5875% (0.04 1.86 2.71) = 26.588% kept HE21 GLN 16 - HG3 LYS+ 108 10.000% * 15.5443% (0.10 0.46 0.38) = 15.544% kept HE21 GLN 16 - HG3 LYS+ 55 10.000% * 4.9909% (0.01 1.10 2.71) = 4.991% kept HD22 ASN 89 - HG3 LYS+ 108 10.000% * 2.1595% (0.33 0.02 0.02) = 2.160% kept HN LYS+ 63 - HG3 LYS+ 108 10.000% * 2.0338% (0.31 0.02 0.02) = 2.034% kept HN LYS+ 63 - HG3 LYS+ 55 10.000% * 1.2926% (0.04 0.09 0.02) = 1.293% kept HN THR 38 - HG3 LYS+ 108 10.000% * 0.9703% (0.15 0.02 0.02) = 0.970% HD22 ASN 89 - HG3 LYS+ 55 10.000% * 0.2922% (0.04 0.02 0.02) = 0.292% HN THR 38 - HG3 LYS+ 55 10.000% * 0.1313% (0.02 0.02 0.02) = 0.131% Not enough quality. Peak unassigned. Peak 2695 (4.04, 0.90, 25.23 ppm): 12 chemical-shift based assignments, quality = 0.122, support = 2.67, residual support = 32.0: T HD3 PRO 52 - QD1 LEU 17 8.333% * 40.0249% (0.09 10.00 5.32 73.75) = 40.025% kept T HA LYS+ 44 - QD1 LEU 17 8.333% * 31.0644% (0.15 10.00 0.97 0.22) = 31.064% kept T HD3 PRO 52 - QD1 LEU 90 8.333% * 26.9048% (0.14 10.00 0.90 8.95) = 26.905% kept T HA LYS+ 44 - QD1 LEU 90 8.333% * 0.9555% (0.22 10.00 0.02 0.02) = 0.956% T HB3 SER 77 - QD1 LEU 17 8.333% * 0.3973% (0.09 10.00 0.02 0.02) = 0.397% T HB THR 38 - QD1 LEU 17 8.333% * 0.3395% (0.08 10.00 0.02 0.02) = 0.339% HB3 SER 85 - QD1 LEU 90 8.333% * 0.0960% (0.23 1.00 0.02 0.02) = 0.096% HB3 SER 85 - QD1 LEU 17 8.333% * 0.0644% (0.15 1.00 0.02 0.02) = 0.064% HB3 SER 77 - QD1 LEU 90 8.333% * 0.0593% (0.14 1.00 0.02 0.02) = 0.059% HB THR 38 - QD1 LEU 90 8.333% * 0.0506% (0.12 1.00 0.02 0.02) = 0.051% HB2 SER 49 - QD1 LEU 90 8.333% * 0.0259% (0.06 1.00 0.02 0.02) = 0.026% HB2 SER 49 - QD1 LEU 17 8.333% * 0.0174% (0.04 1.00 0.02 0.02) = 0.017% Peak 2696 (3.50, 1.95, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.517, support = 1.46, residual support = 4.46: T HD3 PRO 52 - HG3 PRO 31 20.000% * 65.7686% (0.64 1.0 10.00 1.12 2.11) = 65.769% kept O HB3 PRO 31 - HG3 PRO 31 20.000% * 22.1597% (0.12 10.0 1.00 2.29 12.86) = 22.160% kept HA1 GLY 30 - HG3 PRO 31 20.000% * 10.7054% (0.60 1.0 1.00 1.95 2.07) = 10.705% kept HB3 SER 69 - HG3 PRO 31 20.000% * 1.3169% (0.69 1.0 1.00 0.21 0.02) = 1.317% kept HA ILE 48 - HG3 PRO 31 20.000% * 0.0494% (0.27 1.0 1.00 0.02 0.02) = 0.049% Peak 2697 (3.49, 1.77, 25.40 ppm): 14 chemical-shift based assignments, quality = 0.41, support = 2.37, residual support = 7.77: T HD3 PRO 52 - HG2 LYS+ 108 7.143% * 39.7638% (0.48 1.0 10.00 2.60 8.68) = 39.764% kept T HD3 PRO 52 - HG2 PRO 31 7.143% * 24.8287% (0.53 1.0 10.00 1.12 2.11) = 24.829% kept O HB3 PRO 31 - HG2 PRO 31 7.143% * 17.8679% (0.21 10.0 1.00 3.20 12.86) = 17.868% kept O T HD3 PRO 31 - HG2 PRO 31 7.143% * 10.5993% (0.13 10.0 10.00 2.81 12.86) = 10.599% kept HA1 GLY 30 - HG2 PRO 31 7.143% * 6.6542% (0.57 1.0 1.00 2.80 2.07) = 6.654% kept T HD3 PRO 31 - HG2 LYS+ 108 7.143% * 0.0954% (0.11 1.0 10.00 0.02 0.02) = 0.095% HA1 GLY 30 - HG2 LYS+ 108 7.143% * 0.0428% (0.51 1.0 1.00 0.02 0.02) = 0.043% HB3 SER 69 - HG2 PRO 31 7.143% * 0.0427% (0.51 1.0 1.00 0.02 0.02) = 0.043% HB3 SER 69 - HG2 LYS+ 108 7.143% * 0.0384% (0.46 1.0 1.00 0.02 0.02) = 0.038% HA ILE 48 - HG2 PRO 31 7.143% * 0.0173% (0.21 1.0 1.00 0.02 0.02) = 0.017% HB3 PRO 31 - HG2 LYS+ 108 7.143% * 0.0161% (0.19 1.0 1.00 0.02 0.02) = 0.016% HA ILE 48 - HG2 LYS+ 108 7.143% * 0.0156% (0.19 1.0 1.00 0.02 0.02) = 0.016% HA1 GLY 71 - HG2 PRO 31 7.143% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.009% HA1 GLY 71 - HG2 LYS+ 108 7.143% * 0.0085% (0.10 1.0 1.00 0.02 0.02) = 0.008% Peak 2698 (2.27, 0.90, 25.33 ppm): 12 chemical-shift based assignments, quality = 0.0795, support = 3.71, residual support = 50.2: T HD3 PRO 52 - QD1 LEU 17 8.333% * 63.8432% (0.07 10.00 5.32 73.75) = 63.843% kept T HD3 PRO 52 - QD1 LEU 90 8.333% * 34.4517% (0.09 10.00 0.90 8.95) = 34.452% kept HA1 GLY 58 - QD1 LEU 17 8.333% * 1.1512% (0.06 1.00 0.43 0.02) = 1.151% kept T HB2 PRO 86 - QD1 LEU 17 8.333% * 0.2079% (0.02 10.00 0.02 0.02) = 0.208% HB VAL 80 - QD1 LEU 90 8.333% * 0.0805% (0.09 1.00 0.02 0.02) = 0.080% HB VAL 80 - QD1 LEU 17 8.333% * 0.0672% (0.08 1.00 0.02 0.02) = 0.067% HA1 GLY 58 - QD1 LEU 90 8.333% * 0.0637% (0.07 1.00 0.02 0.02) = 0.064% HG2 GLU- 56 - QD1 LEU 90 8.333% * 0.0317% (0.04 1.00 0.02 0.02) = 0.032% HG3 GLU- 10 - QD1 LEU 90 8.333% * 0.0281% (0.03 1.00 0.02 0.02) = 0.028% HG2 GLU- 56 - QD1 LEU 17 8.333% * 0.0264% (0.03 1.00 0.02 0.02) = 0.026% HB2 PRO 86 - QD1 LEU 90 8.333% * 0.0249% (0.03 1.00 0.02 0.02) = 0.025% HG3 GLU- 10 - QD1 LEU 17 8.333% * 0.0235% (0.03 1.00 0.02 0.02) = 0.023% Peak 2699 (1.95, 1.94, 25.25 ppm): 1 diagonal assignment: HG3 PRO 31 - HG3 PRO 31 (0.33) kept Peak 2700 (1.95, 1.77, 25.39 ppm): 24 chemical-shift based assignments, quality = 0.38, support = 2.51, residual support = 9.98: O T HG3 PRO 31 - HG2 PRO 31 4.167% * 60.1692% (0.50 10.0 10.00 2.96 12.86) = 60.169% kept T HD3 PRO 52 - HG2 LYS+ 108 4.167% * 21.8868% (0.18 1.0 10.00 2.60 8.68) = 21.887% kept T HD3 PRO 52 - HG2 PRO 31 4.167% * 12.2979% (0.18 1.0 10.00 1.12 2.11) = 12.298% kept HB3 GLU- 109 - HG2 LYS+ 108 4.167% * 2.7239% (0.53 1.0 1.00 0.86 3.08) = 2.724% kept T HG3 PRO 31 - HG2 LYS+ 108 4.167% * 0.6018% (0.50 1.0 10.00 0.02 0.02) = 0.602% T HB3 LYS+ 55 - HG2 LYS+ 108 4.167% * 0.5605% (0.47 1.0 10.00 0.02 0.02) = 0.561% T HB3 LYS+ 55 - HG2 PRO 31 4.167% * 0.5604% (0.47 1.0 10.00 0.02 0.02) = 0.560% T HB2 PRO 116 - HG2 LYS+ 108 4.167% * 0.2519% (0.21 1.0 10.00 0.02 0.02) = 0.252% T HB2 PRO 116 - HG2 PRO 31 4.167% * 0.2518% (0.21 1.0 10.00 0.02 0.02) = 0.252% HG3 PRO 116 - HG2 LYS+ 108 4.167% * 0.0670% (0.56 1.0 1.00 0.02 0.02) = 0.067% HG3 PRO 116 - HG2 PRO 31 4.167% * 0.0669% (0.56 1.0 1.00 0.02 0.02) = 0.067% HB VAL 13 - HG2 LYS+ 108 4.167% * 0.0665% (0.56 1.0 1.00 0.02 0.02) = 0.067% HB VAL 13 - HG2 PRO 31 4.167% * 0.0665% (0.56 1.0 1.00 0.02 0.02) = 0.066% HB VAL 122 - HG2 LYS+ 108 4.167% * 0.0648% (0.54 1.0 1.00 0.02 0.02) = 0.065% HB VAL 122 - HG2 PRO 31 4.167% * 0.0647% (0.54 1.0 1.00 0.02 0.02) = 0.065% HB3 GLU- 109 - HG2 PRO 31 4.167% * 0.0635% (0.53 1.0 1.00 0.02 0.02) = 0.063% HB2 GLU- 75 - HG2 LYS+ 108 4.167% * 0.0434% (0.36 1.0 1.00 0.02 0.02) = 0.043% HB2 GLU- 75 - HG2 PRO 31 4.167% * 0.0434% (0.36 1.0 1.00 0.02 0.02) = 0.043% HG3 PRO 104 - HG2 LYS+ 108 4.167% * 0.0327% (0.27 1.0 1.00 0.02 0.02) = 0.033% HG3 PRO 104 - HG2 PRO 31 4.167% * 0.0327% (0.27 1.0 1.00 0.02 0.02) = 0.033% HG2 PRO 112 - HG2 LYS+ 108 4.167% * 0.0301% (0.25 1.0 1.00 0.02 0.02) = 0.030% HG2 PRO 112 - HG2 PRO 31 4.167% * 0.0301% (0.25 1.0 1.00 0.02 0.02) = 0.030% HB ILE 29 - HG2 LYS+ 108 4.167% * 0.0118% (0.10 1.0 1.00 0.02 0.02) = 0.012% HB ILE 29 - HG2 PRO 31 4.167% * 0.0117% (0.10 1.0 1.00 0.02 0.02) = 0.012% Peak 2701 (1.78, 1.77, 25.44 ppm): 2 diagonal assignments: HG2 PRO 31 - HG2 PRO 31 (0.53) kept HG2 LYS+ 108 - HG2 LYS+ 108 (0.40) kept Peak 2702 (1.72, 0.82, 25.52 ppm): 12 chemical-shift based assignments, quality = 0.318, support = 3.96, residual support = 46.4: T HD3 PRO 52 - QD2 LEU 17 8.333% * 54.2904% (0.14 10.00 6.01 73.75) = 54.290% kept HB2 GLN 16 - QD2 LEU 17 8.333% * 28.0025% (0.68 1.00 2.14 22.84) = 28.002% kept HB3 GLU- 50 - QD2 LEU 17 8.333% * 4.6017% (0.45 1.00 0.53 0.17) = 4.602% kept T HD3 PRO 52 - HG3 LYS+ 117 8.333% * 4.4489% (0.03 10.00 0.85 0.02) = 4.449% kept T HD3 PRO 52 - HG2 LYS+ 117 8.333% * 4.2743% (0.04 10.00 0.59 0.02) = 4.274% kept HB ILE 48 - QD2 LEU 17 8.333% * 4.0620% (0.69 1.00 0.31 0.02) = 4.062% kept HB ILE 48 - HG2 LYS+ 117 8.333% * 0.0702% (0.18 1.00 0.02 0.02) = 0.070% HB2 GLN 16 - HG2 LYS+ 117 8.333% * 0.0695% (0.18 1.00 0.02 0.10) = 0.069% HB ILE 48 - HG3 LYS+ 117 8.333% * 0.0510% (0.13 1.00 0.02 0.02) = 0.051% HB2 GLN 16 - HG3 LYS+ 117 8.333% * 0.0504% (0.13 1.00 0.02 0.10) = 0.050% HB3 GLU- 50 - HG2 LYS+ 117 8.333% * 0.0458% (0.12 1.00 0.02 0.02) = 0.046% HB3 GLU- 50 - HG3 LYS+ 117 8.333% * 0.0333% (0.09 1.00 0.02 0.02) = 0.033% Peak 2705 (0.73, 3.44, 66.58 ppm): 12 chemical-shift based assignments, quality = 0.648, support = 0.858, residual support = 1.73: QD1 LEU 9 - HA VAL 62 8.333% * 42.4793% (0.84 1.00 0.42) = 42.479% kept QG2 ILE 48 - HA VAL 62 8.333% * 24.9766% (0.43 1.14 5.78) = 24.977% kept QD2 LEU 9 - HA VAL 62 8.333% * 18.6278% (0.89 0.42 0.42) = 18.628% kept HB2 LEU 9 - HA VAL 62 8.333% * 5.5777% (0.14 0.81 0.42) = 5.578% kept HG LEU 74 - HA VAL 62 8.333% * 4.3822% (0.15 0.58 0.21) = 4.382% kept QD1 ILE 68 - HA VAL 62 8.333% * 0.8977% (0.89 0.02 0.02) = 0.898% HG2 LYS+ 120 - HA VAL 62 8.333% * 0.8663% (0.86 0.02 0.02) = 0.866% QG2 VAL 40 - HA VAL 62 8.333% * 0.8287% (0.82 0.02 0.02) = 0.829% HG3 LYS+ 66 - HA VAL 62 8.333% * 0.7498% (0.75 0.02 0.02) = 0.750% QG2 ILE 101 - HA VAL 62 8.333% * 0.3369% (0.34 0.02 0.02) = 0.337% HG3 LYS+ 44 - HA VAL 62 8.333% * 0.1385% (0.14 0.02 0.02) = 0.139% HG2 PRO 59 - HA VAL 62 8.333% * 0.1385% (0.14 0.02 0.02) = 0.139% Peak 2706 (0.69, 1.77, 25.28 ppm): 18 chemical-shift based assignments, quality = 0.788, support = 0.482, residual support = 0.32: QG2 VAL 94 - HG2 LYS+ 108 5.556% * 45.8877% (0.87 0.71 0.68) = 45.888% kept HG12 ILE 19 - HG2 LYS+ 108 5.556% * 22.1491% (0.87 0.34 0.02) = 22.149% kept QD1 ILE 19 - HG2 LYS+ 108 5.556% * 22.0386% (0.86 0.34 0.02) = 22.039% kept HG LEU 67 - HG2 PRO 31 5.556% * 3.2173% (0.22 0.19 0.02) = 3.217% kept HG LEU 67 - HG2 LYS+ 108 5.556% * 0.8403% (0.56 0.02 0.02) = 0.840% QG1 VAL 62 - HG2 LYS+ 108 5.556% * 0.8403% (0.56 0.02 0.02) = 0.840% HG2 PRO 59 - HG2 LYS+ 108 5.556% * 0.7879% (0.53 0.02 0.02) = 0.788% HB2 LEU 9 - HG2 LYS+ 108 5.556% * 0.7879% (0.53 0.02 0.02) = 0.788% QG2 VAL 94 - HG2 PRO 31 5.556% * 0.5131% (0.34 0.02 0.02) = 0.513% HG12 ILE 19 - HG2 PRO 31 5.556% * 0.5120% (0.34 0.02 0.13) = 0.512% QD1 ILE 19 - HG2 PRO 31 5.556% * 0.5086% (0.34 0.02 0.13) = 0.509% QG2 ILE 101 - HG2 LYS+ 108 5.556% * 0.4009% (0.27 0.02 0.02) = 0.401% QG1 VAL 62 - HG2 PRO 31 5.556% * 0.3319% (0.22 0.02 0.02) = 0.332% HB2 LEU 9 - HG2 PRO 31 5.556% * 0.3112% (0.21 0.02 0.02) = 0.311% HG2 PRO 59 - HG2 PRO 31 5.556% * 0.3112% (0.21 0.02 0.02) = 0.311% QG2 ILE 48 - HG2 LYS+ 108 5.556% * 0.2892% (0.19 0.02 0.02) = 0.289% QG2 ILE 101 - HG2 PRO 31 5.556% * 0.1584% (0.11 0.02 0.02) = 0.158% QG2 ILE 48 - HG2 PRO 31 5.556% * 0.1142% (0.08 0.02 0.02) = 0.114% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 2708 (8.96, 1.03, 24.99 ppm): 5 chemical-shift based assignments, quality = 0.0688, support = 2.46, residual support = 4.62: HN MET 97 - HG2 LYS+ 20 20.000% * 58.2850% (0.09 2.89 6.47) = 58.285% kept HN ARG+ 22 - HG2 LYS+ 20 20.000% * 21.1887% (0.04 2.29 1.63) = 21.189% kept HN PHE 21 - HG2 LYS+ 20 20.000% * 12.2911% (0.03 2.15 4.11) = 12.291% kept HN LEU 17 - HG2 LYS+ 20 20.000% * 4.9651% (0.09 0.24 0.02) = 4.965% kept HN THR 96 - HG2 LYS+ 20 20.000% * 3.2701% (0.03 0.42 0.02) = 3.270% kept Peak 2709 (8.83, 1.46, 25.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2711 (8.32, 1.46, 24.97 ppm): 7 chemical-shift based assignments, quality = 0.0469, support = 1.51, residual support = 1.93: HN GLU- 109 - HG3 LYS+ 108 14.286% * 62.2418% (0.02 2.38 3.08) = 62.242% kept HN ASN 76 - HG3 LYS+ 108 14.286% * 15.6914% (0.12 0.09 0.02) = 15.691% kept HN GLU- 50 - HG3 LYS+ 108 14.286% * 14.1829% (0.07 0.14 0.02) = 14.183% kept HN GLY 114 - HG3 LYS+ 108 14.286% * 3.3280% (0.12 0.02 0.02) = 3.328% kept HN VAL 99 - HG3 LYS+ 108 14.286% * 2.8360% (0.10 0.02 0.02) = 2.836% kept HN ALA 91 - HG3 LYS+ 108 14.286% * 1.0479% (0.04 0.02 0.02) = 1.048% kept HN LEU 9 - HG3 LYS+ 108 14.286% * 0.6719% (0.02 0.02 0.02) = 0.672% Not enough quality. Peak unassigned. Peak 2712 (4.79, 0.90, 24.99 ppm): 12 chemical-shift based assignments, quality = 0.0767, support = 2.01, residual support = 23.1: HD3 PRO 52 - QD1 LEU 17 8.333% * 30.5528% (0.02 5.32 73.75) = 30.553% kept HA ASN 15 - QD1 LEU 17 8.333% * 24.7241% (0.12 0.69 0.43) = 24.724% kept HA ASP- 115 - QD1 LEU 90 8.333% * 19.9100% (0.11 0.59 0.02) = 19.910% kept HA LYS+ 113 - QD1 LEU 90 8.333% * 11.1989% (0.14 0.27 0.02) = 11.199% kept HD3 PRO 52 - QD1 LEU 90 8.333% * 5.4403% (0.02 0.90 8.95) = 5.440% kept HA GLU- 107 - QD1 LEU 90 8.333% * 4.2602% (0.04 0.41 0.02) = 4.260% kept HA LYS+ 113 - QD1 LEU 17 8.333% * 0.8012% (0.13 0.02 0.02) = 0.801% HA PRO 116 - QD1 LEU 90 8.333% * 0.7768% (0.13 0.02 0.27) = 0.777% HA ASN 15 - QD1 LEU 90 8.333% * 0.7547% (0.13 0.02 0.02) = 0.755% HA PRO 116 - QD1 LEU 17 8.333% * 0.7396% (0.12 0.02 0.02) = 0.740% HA ASP- 115 - QD1 LEU 17 8.333% * 0.6416% (0.11 0.02 0.02) = 0.642% HA GLU- 107 - QD1 LEU 17 8.333% * 0.1998% (0.03 0.02 0.02) = 0.200% Peak 2713 (4.52, 1.41, 25.08 ppm): 9 chemical-shift based assignments, quality = 0.206, support = 1.5, residual support = 8.25: T HD3 PRO 52 - HG3 LYS+ 108 11.111% * 94.8455% (0.21 10.00 1.56 8.68) = 94.845% kept HA VAL 73 - HG3 LYS+ 108 11.111% * 2.9137% (0.24 1.00 0.42 0.43) = 2.914% kept HA LEU 17 - HG3 LYS+ 108 11.111% * 0.7848% (0.28 1.00 0.10 0.02) = 0.785% HA LYS+ 78 - HG3 LYS+ 108 11.111% * 0.4627% (0.80 1.00 0.02 0.02) = 0.463% HA GLU- 10 - HG3 LYS+ 108 11.111% * 0.3054% (0.53 1.00 0.02 0.02) = 0.305% HB THR 46 - HG3 LYS+ 108 11.111% * 0.2298% (0.40 1.00 0.02 0.02) = 0.230% HA LYS+ 55 - HG3 LYS+ 108 11.111% * 0.2298% (0.40 1.00 0.02 0.02) = 0.230% HA THR 79 - HG3 LYS+ 108 11.111% * 0.1457% (0.25 1.00 0.02 0.02) = 0.146% HA SER 77 - HG3 LYS+ 108 11.111% * 0.0827% (0.14 1.00 0.02 0.02) = 0.083% Peak 2714 (4.50, 1.28, 25.06 ppm): 16 chemical-shift based assignments, quality = 0.249, support = 2.42, residual support = 13.5: T HD3 PRO 52 - HG2 LYS+ 32 6.250% * 84.6249% (0.24 10.00 2.61 15.09) = 84.625% kept HA LYS+ 55 - HG2 LYS+ 32 6.250% * 4.4437% (0.87 1.00 0.29 0.02) = 4.444% kept HB THR 46 - QB ALA 103 6.250% * 3.6861% (0.14 1.00 1.43 2.58) = 3.686% kept HD3 PRO 52 - QB ALA 103 6.250% * 3.0184% (0.04 1.00 4.29 22.09) = 3.018% kept HA LYS+ 55 - QB ALA 103 6.250% * 1.7802% (0.14 1.00 0.69 0.25) = 1.780% kept HA VAL 73 - QB ALA 103 6.250% * 1.0594% (0.06 1.00 1.01 0.42) = 1.059% kept HB THR 46 - HG2 LYS+ 32 6.250% * 0.3096% (0.87 1.00 0.02 0.02) = 0.310% HA SER 77 - HG2 LYS+ 32 6.250% * 0.2833% (0.79 1.00 0.02 0.02) = 0.283% HA CYS 123 - HG2 LYS+ 32 6.250% * 0.2529% (0.71 1.00 0.02 0.02) = 0.253% HA ASN 76 - HG2 LYS+ 32 6.250% * 0.1916% (0.54 1.00 0.02 0.02) = 0.192% HA VAL 73 - HG2 LYS+ 32 6.250% * 0.1264% (0.35 1.00 0.02 0.02) = 0.126% HA LYS+ 78 - HG2 LYS+ 32 6.250% * 0.0878% (0.25 1.00 0.02 0.02) = 0.088% HA SER 77 - QB ALA 103 6.250% * 0.0471% (0.13 1.00 0.02 0.02) = 0.047% HA CYS 123 - QB ALA 103 6.250% * 0.0421% (0.12 1.00 0.02 0.02) = 0.042% HA ASN 76 - QB ALA 103 6.250% * 0.0319% (0.09 1.00 0.02 0.02) = 0.032% HA LYS+ 78 - QB ALA 103 6.250% * 0.0146% (0.04 1.00 0.02 0.02) = 0.015% Peak 2715 (4.35, 1.44, 25.03 ppm): 14 chemical-shift based assignments, quality = 0.372, support = 0.746, residual support = 3.23: HD3 PRO 52 - HG3 LYS+ 108 7.143% * 35.8183% (0.19 1.56 8.68) = 35.818% kept HA VAL 73 - HG3 LYS+ 108 7.143% * 26.7235% (0.52 0.42 0.43) = 26.723% kept HA1 GLY 26 - HG3 LYS+ 108 7.143% * 19.3976% (0.53 0.30 0.02) = 19.398% kept HA LYS+ 117 - HG3 LYS+ 108 7.143% * 8.8105% (0.48 0.15 0.02) = 8.810% kept HA ALA 37 - HG3 LYS+ 108 7.143% * 1.6654% (0.16 0.08 0.02) = 1.665% kept HA HIS+ 3 - HG3 LYS+ 108 7.143% * 1.2791% (0.53 0.02 0.02) = 1.279% kept HA MET 1 - HG3 LYS+ 108 7.143% * 1.2454% (0.51 0.02 0.02) = 1.245% kept HA2 GLY 26 - HG3 LYS+ 108 7.143% * 1.0333% (0.42 0.02 0.02) = 1.033% kept HB3 HIS+ 4 - HG3 LYS+ 108 7.143% * 0.8864% (0.36 0.02 0.02) = 0.886% HB THR 61 - HG3 LYS+ 108 7.143% * 0.8864% (0.36 0.02 0.02) = 0.886% HA VAL 94 - HG3 LYS+ 108 7.143% * 0.7827% (0.32 0.02 0.68) = 0.783% HA THR 38 - HG3 LYS+ 108 7.143% * 0.6281% (0.26 0.02 0.02) = 0.628% HA LYS+ 60 - HG3 LYS+ 108 7.143% * 0.4843% (0.20 0.02 0.02) = 0.484% HA ASN 57 - HG3 LYS+ 108 7.143% * 0.3588% (0.15 0.02 0.02) = 0.359% Peak 2716 (4.36, 1.33, 25.04 ppm): 30 chemical-shift based assignments, quality = 0.262, support = 2.49, residual support = 16.6: HD3 PRO 52 - QB ALA 103 3.333% * 29.5976% (0.19 4.29 22.09) = 29.598% kept HD3 PRO 52 - HG3 LYS+ 20 3.333% * 20.1036% (0.13 4.27 48.41) = 20.104% kept HA VAL 73 - QB ALA 103 3.333% * 19.7883% (0.54 1.01 0.42) = 19.788% kept HA ASN 57 - QB ALA 103 3.333% * 6.6447% (0.29 0.64 0.02) = 6.645% kept HA LYS+ 117 - QB ALA 103 3.333% * 6.6059% (0.54 0.34 0.02) = 6.606% kept HA TRP 51 - QB ALA 103 3.333% * 5.1563% (0.17 0.85 0.02) = 5.156% kept HA VAL 94 - HG3 LYS+ 20 3.333% * 3.5221% (0.13 0.77 5.49) = 3.522% kept HA TRP 51 - HG3 LYS+ 20 3.333% * 3.1106% (0.11 0.75 0.02) = 3.111% kept HA MET 1 - QB ALA 103 3.333% * 0.3861% (0.53 0.02 0.02) = 0.386% HA2 GLY 26 - QB ALA 103 3.333% * 0.3861% (0.53 0.02 0.02) = 0.386% HB3 HIS+ 4 - QB ALA 103 3.333% * 0.3636% (0.50 0.02 0.02) = 0.364% HA1 GLY 26 - QB ALA 103 3.333% * 0.3636% (0.50 0.02 0.02) = 0.364% HA HIS+ 3 - QB ALA 103 3.333% * 0.3290% (0.46 0.02 0.02) = 0.329% HA THR 38 - QB ALA 103 3.333% * 0.3010% (0.42 0.02 0.02) = 0.301% HA LYS+ 117 - HG3 LYS+ 20 3.333% * 0.2688% (0.37 0.02 1.55) = 0.269% HA VAL 73 - HG3 LYS+ 20 3.333% * 0.2681% (0.37 0.02 0.02) = 0.268% HA MET 1 - HG3 LYS+ 20 3.333% * 0.2634% (0.36 0.02 0.02) = 0.263% HA2 GLY 26 - HG3 LYS+ 20 3.333% * 0.2634% (0.36 0.02 0.02) = 0.263% HA LYS+ 60 - QB ALA 103 3.333% * 0.2548% (0.35 0.02 0.02) = 0.255% HB3 HIS+ 4 - HG3 LYS+ 20 3.333% * 0.2481% (0.34 0.02 0.02) = 0.248% HA1 GLY 26 - HG3 LYS+ 20 3.333% * 0.2481% (0.34 0.02 0.02) = 0.248% HA HIS+ 3 - HG3 LYS+ 20 3.333% * 0.2245% (0.31 0.02 0.02) = 0.224% HA ALA 37 - QB ALA 103 3.333% * 0.2230% (0.31 0.02 0.02) = 0.223% HA THR 38 - HG3 LYS+ 20 3.333% * 0.2054% (0.28 0.02 0.02) = 0.205% HA LYS+ 60 - HG3 LYS+ 20 3.333% * 0.1739% (0.24 0.02 0.02) = 0.174% HB THR 61 - QB ALA 103 3.333% * 0.1619% (0.22 0.02 0.02) = 0.162% HA ALA 37 - HG3 LYS+ 20 3.333% * 0.1522% (0.21 0.02 0.02) = 0.152% HA ASN 57 - HG3 LYS+ 20 3.333% * 0.1414% (0.20 0.02 0.02) = 0.141% HA VAL 94 - QB ALA 103 3.333% * 0.1343% (0.19 0.02 0.02) = 0.134% HB THR 61 - HG3 LYS+ 20 3.333% * 0.1105% (0.15 0.02 0.02) = 0.110% Peak 2717 (4.30, 0.91, 25.09 ppm): 26 chemical-shift based assignments, quality = 0.214, support = 3.1, residual support = 43.1: HD3 PRO 52 - QD1 LEU 17 3.846% * 48.5933% (0.15 5.32 73.75) = 48.593% kept HA LEU 90 - QD1 LEU 17 3.846% * 26.3740% (0.35 1.26 1.54) = 26.374% kept HA PRO 52 - QD1 LEU 17 3.846% * 9.0607% (0.11 1.39 73.75) = 9.061% kept HA VAL 73 - QD1 LEU 17 3.846% * 8.9399% (0.31 0.49 0.11) = 8.940% kept HA ILE 29 - QD1 LEU 17 3.846% * 4.1087% (0.27 0.26 4.32) = 4.109% kept HD3 PRO 52 - HG3 LYS+ 63 3.846% * 0.9670% (0.02 0.78 0.02) = 0.967% HA PRO 104 - QD1 LEU 17 3.846% * 0.4425% (0.37 0.02 0.02) = 0.443% HA THR 106 - QD1 LEU 17 3.846% * 0.3397% (0.28 0.02 0.02) = 0.340% HA PRO 112 - QD1 LEU 17 3.846% * 0.1923% (0.16 0.02 0.02) = 0.192% HA ALA 91 - QD1 LEU 17 3.846% * 0.1444% (0.12 0.02 0.11) = 0.144% HA SER 85 - QD1 LEU 17 3.846% * 0.1301% (0.11 0.02 0.02) = 0.130% HD3 PRO 59 - QD1 LEU 17 3.846% * 0.1301% (0.11 0.02 0.02) = 0.130% HA VAL 65 - QD1 LEU 17 3.846% * 0.1042% (0.09 0.02 0.02) = 0.104% HA ARG+ 84 - QD1 LEU 17 3.846% * 0.0926% (0.08 0.02 0.02) = 0.093% HA PRO 104 - HG3 LYS+ 63 3.846% * 0.0598% (0.05 0.02 0.02) = 0.060% HA LEU 90 - HG3 LYS+ 63 3.846% * 0.0567% (0.05 0.02 0.02) = 0.057% HA VAL 73 - HG3 LYS+ 63 3.846% * 0.0496% (0.04 0.02 0.02) = 0.050% HA THR 106 - HG3 LYS+ 63 3.846% * 0.0459% (0.04 0.02 0.02) = 0.046% HA ILE 29 - HG3 LYS+ 63 3.846% * 0.0435% (0.04 0.02 0.02) = 0.043% HA PRO 112 - HG3 LYS+ 63 3.846% * 0.0260% (0.02 0.02 0.02) = 0.026% HA ALA 91 - HG3 LYS+ 63 3.846% * 0.0195% (0.02 0.02 0.02) = 0.020% HA SER 85 - HG3 LYS+ 63 3.846% * 0.0176% (0.01 0.02 0.02) = 0.018% HA PRO 52 - HG3 LYS+ 63 3.846% * 0.0176% (0.01 0.02 0.02) = 0.018% HD3 PRO 59 - HG3 LYS+ 63 3.846% * 0.0176% (0.01 0.02 0.02) = 0.018% HA VAL 65 - HG3 LYS+ 63 3.846% * 0.0141% (0.01 0.02 0.02) = 0.014% HA ARG+ 84 - HG3 LYS+ 63 3.846% * 0.0125% (0.01 0.02 0.02) = 0.013% Peak 2718 (4.27, 1.43, 25.01 ppm): 18 chemical-shift based assignments, quality = 0.302, support = 1.98, residual support = 15.0: O HA LYS+ 108 - HG3 LYS+ 108 5.556% * 81.9340% (0.29 10.0 2.21 16.92) = 81.934% kept HA PRO 52 - HG3 LYS+ 108 5.556% * 7.0365% (0.56 1.0 0.89 8.68) = 7.036% kept HD3 PRO 52 - HG3 LYS+ 108 5.556% * 5.8889% (0.26 1.0 1.56 8.68) = 5.889% kept HA VAL 73 - HG3 LYS+ 108 5.556% * 2.2832% (0.38 1.0 0.42 0.43) = 2.283% kept HA THR 106 - HG3 LYS+ 108 5.556% * 1.1615% (0.26 1.0 0.31 0.02) = 1.161% kept HA GLU- 75 - HG3 LYS+ 108 5.556% * 0.1791% (0.63 1.0 0.02 0.02) = 0.179% HA ARG+ 84 - HG3 LYS+ 108 5.556% * 0.1729% (0.61 1.0 0.02 0.02) = 0.173% HA VAL 65 - HG3 LYS+ 108 5.556% * 0.1687% (0.59 1.0 0.02 0.02) = 0.169% HA GLU- 18 - HG3 LYS+ 108 5.556% * 0.1639% (0.57 1.0 0.02 0.02) = 0.164% HA SER 85 - HG3 LYS+ 108 5.556% * 0.1585% (0.56 1.0 0.02 0.02) = 0.159% HD3 PRO 59 - HG3 LYS+ 108 5.556% * 0.1585% (0.56 1.0 0.02 0.02) = 0.159% HA GLU- 56 - HG3 LYS+ 108 5.556% * 0.1526% (0.53 1.0 0.02 0.02) = 0.153% HA ALA 91 - HG3 LYS+ 108 5.556% * 0.1526% (0.53 1.0 0.02 0.02) = 0.153% HA2 GLY 114 - HG3 LYS+ 108 5.556% * 0.1327% (0.47 1.0 0.02 0.02) = 0.133% HA HIS+ 4 - HG3 LYS+ 108 5.556% * 0.1108% (0.39 1.0 0.02 0.02) = 0.111% HA PRO 59 - HG3 LYS+ 108 5.556% * 0.0751% (0.26 1.0 0.02 0.02) = 0.075% HA LEU 90 - HG3 LYS+ 108 5.556% * 0.0456% (0.16 1.0 0.02 0.02) = 0.046% HA HIS+ 8 - HG3 LYS+ 108 5.556% * 0.0247% (0.09 1.0 0.02 0.02) = 0.025% Peak 2719 (3.44, 3.44, 66.51 ppm): 1 diagonal assignment: HA VAL 62 - HA VAL 62 (0.96) kept Peak 2720 (3.45, 0.89, 25.09 ppm): 20 chemical-shift based assignments, quality = 0.185, support = 2.71, residual support = 35.3: T HD3 PRO 52 - QD1 LEU 90 5.000% * 45.9488% (0.28 10.00 0.90 8.95) = 45.949% kept T HD3 PRO 52 - QD1 LEU 17 5.000% * 42.2266% (0.12 10.00 5.32 73.75) = 42.227% kept T HA VAL 62 - QD1 LEU 17 5.000% * 8.5585% (0.09 10.00 0.53 0.02) = 8.559% kept T HA ILE 48 - QD1 LEU 17 5.000% * 2.1974% (0.03 10.00 0.43 0.02) = 2.197% kept T HA VAL 80 - QD1 LEU 17 5.000% * 0.4461% (0.12 10.00 0.02 0.02) = 0.446% HA VAL 80 - QD1 LEU 90 5.000% * 0.1077% (0.29 1.00 0.02 0.02) = 0.108% HA VAL 62 - QD1 LEU 90 5.000% * 0.0784% (0.21 1.00 0.02 0.02) = 0.078% HA1 GLY 71 - QD1 LEU 90 5.000% * 0.0742% (0.20 1.00 0.02 0.02) = 0.074% HD3 PRO 31 - QD1 LEU 90 5.000% * 0.0698% (0.19 1.00 0.02 0.02) = 0.070% HB3 PRO 31 - QD1 LEU 90 5.000% * 0.0484% (0.13 1.00 0.02 0.02) = 0.048% HB THR 79 - QD1 LEU 90 5.000% * 0.0405% (0.11 1.00 0.02 0.02) = 0.041% HB2 SER 69 - QD1 LEU 90 5.000% * 0.0368% (0.10 1.00 0.02 0.02) = 0.037% HA1 GLY 71 - QD1 LEU 17 5.000% * 0.0307% (0.08 1.00 0.02 0.02) = 0.031% HD3 PRO 31 - QD1 LEU 17 5.000% * 0.0289% (0.08 1.00 0.02 0.02) = 0.029% HA ILE 48 - QD1 LEU 90 5.000% * 0.0248% (0.07 1.00 0.02 0.02) = 0.025% HA THR 39 - QD1 LEU 90 5.000% * 0.0214% (0.06 1.00 0.02 0.02) = 0.021% HB3 PRO 31 - QD1 LEU 17 5.000% * 0.0200% (0.05 1.00 0.02 0.02) = 0.020% HB THR 79 - QD1 LEU 17 5.000% * 0.0168% (0.05 1.00 0.02 0.02) = 0.017% HB2 SER 69 - QD1 LEU 17 5.000% * 0.0152% (0.04 1.00 0.02 0.02) = 0.015% HA THR 39 - QD1 LEU 17 5.000% * 0.0088% (0.02 1.00 0.02 0.29) = 0.009% Peak 2721 (2.96, 1.42, 25.07 ppm): 8 chemical-shift based assignments, quality = 0.836, support = 1.56, residual support = 8.66: T HD3 PRO 52 - HG3 LYS+ 108 12.500% * 99.6727% (0.84 10.00 1.56 8.68) = 99.673% kept HA1 GLY 58 - HG3 LYS+ 108 12.500% * 0.0757% (0.50 1.00 0.02 0.02) = 0.076% HB2 PHE 21 - HG3 LYS+ 108 12.500% * 0.0695% (0.46 1.00 0.02 0.02) = 0.070% HE2 LYS+ 66 - HG3 LYS+ 108 12.500% * 0.0543% (0.36 1.00 0.02 0.02) = 0.054% HG3 GLU- 18 - HG3 LYS+ 108 12.500% * 0.0451% (0.30 1.00 0.02 0.02) = 0.045% HE3 LYS+ 113 - HG3 LYS+ 108 12.500% * 0.0329% (0.22 1.00 0.02 0.02) = 0.033% HE2 LYS+ 117 - HG3 LYS+ 108 12.500% * 0.0294% (0.19 1.00 0.02 0.02) = 0.029% HB3 ASN 76 - HG3 LYS+ 108 12.500% * 0.0204% (0.13 1.00 0.02 0.02) = 0.020% Peak 2722 (2.92, 1.34, 25.00 ppm): 10 chemical-shift based assignments, quality = 0.32, support = 3.97, residual support = 32.7: HD3 PRO 52 - HG3 LYS+ 20 10.000% * 46.2975% (0.33 4.27 48.41) = 46.297% kept HD3 PRO 52 - QB ALA 103 10.000% * 45.9790% (0.32 4.29 22.09) = 45.979% kept HA1 GLY 58 - QB ALA 103 10.000% * 3.4207% (0.22 0.47 0.02) = 3.421% kept HE3 LYS+ 60 - HG3 LYS+ 20 10.000% * 2.0409% (0.34 0.18 0.02) = 2.041% kept HG3 MET 97 - HG3 LYS+ 20 10.000% * 1.5969% (0.34 0.14 6.47) = 1.597% kept HG3 MET 97 - QB ALA 103 10.000% * 0.2245% (0.34 0.02 0.02) = 0.225% HE3 LYS+ 60 - QB ALA 103 10.000% * 0.2245% (0.34 0.02 0.02) = 0.225% HA1 GLY 58 - HG3 LYS+ 20 10.000% * 0.1462% (0.22 0.02 0.02) = 0.146% HB2 HIS+ 98 - HG3 LYS+ 20 10.000% * 0.0351% (0.05 0.02 0.69) = 0.035% HB2 HIS+ 98 - QB ALA 103 10.000% * 0.0347% (0.05 0.02 0.02) = 0.035% Peak 2723 (2.90, 1.29, 24.93 ppm): 10 chemical-shift based assignments, quality = 0.473, support = 3.02, residual support = 16.0: HD3 PRO 52 - HG2 LYS+ 32 10.000% * 47.3691% (0.63 2.61 15.09) = 47.369% kept HD3 PRO 52 - QB ALA 103 10.000% * 40.0909% (0.32 4.29 22.09) = 40.091% kept HA1 GLY 58 - HG2 LYS+ 32 10.000% * 8.3791% (0.45 0.64 0.11) = 8.379% kept HA1 GLY 58 - QB ALA 103 10.000% * 3.1954% (0.23 0.47 0.02) = 3.195% kept HB2 HIS+ 98 - HG2 LYS+ 32 10.000% * 0.3210% (0.56 0.02 0.02) = 0.321% HE3 LYS+ 60 - HG2 LYS+ 32 10.000% * 0.1723% (0.30 0.02 0.02) = 0.172% HB2 HIS+ 98 - QB ALA 103 10.000% * 0.1652% (0.29 0.02 0.02) = 0.165% HG3 MET 97 - HG2 LYS+ 32 10.000% * 0.1442% (0.25 0.02 0.02) = 0.144% HE3 LYS+ 60 - QB ALA 103 10.000% * 0.0887% (0.15 0.02 0.02) = 0.089% HG3 MET 97 - QB ALA 103 10.000% * 0.0742% (0.13 0.02 0.02) = 0.074% Peak 2727 (2.06, 3.43, 66.46 ppm): 15 chemical-shift based assignments, quality = 0.348, support = 2.58, residual support = 15.2: T HD3 PRO 52 - HA VAL 62 6.667% * 50.8138% (0.36 1.0 10.00 2.58 9.00) = 50.814% kept O T HB VAL 62 - HA VAL 62 6.667% * 48.4779% (0.34 10.0 10.00 2.62 21.87) = 48.478% kept HG3 ARG+ 53 - HA VAL 62 6.667% * 0.1222% (0.86 1.0 1.00 0.02 0.02) = 0.122% HB3 GLU- 75 - HA VAL 62 6.667% * 0.1096% (0.77 1.0 1.00 0.02 0.02) = 0.110% HB2 GLU- 45 - HA VAL 62 6.667% * 0.0836% (0.59 1.0 1.00 0.02 0.02) = 0.084% HB3 LYS+ 120 - HA VAL 62 6.667% * 0.0836% (0.59 1.0 1.00 0.02 0.02) = 0.084% HB3 GLU- 10 - HA VAL 62 6.667% * 0.0783% (0.55 1.0 1.00 0.02 0.02) = 0.078% HG3 PRO 86 - HA VAL 62 6.667% * 0.0531% (0.37 1.0 1.00 0.02 0.02) = 0.053% HD3 LYS+ 110 - HA VAL 62 6.667% * 0.0359% (0.25 1.0 1.00 0.02 0.02) = 0.036% HB3 LYS+ 110 - HA VAL 62 6.667% * 0.0288% (0.20 1.0 1.00 0.02 0.02) = 0.029% HB2 LYS+ 110 - HA VAL 62 6.667% * 0.0288% (0.20 1.0 1.00 0.02 0.02) = 0.029% HB2 LEU 43 - HA VAL 62 6.667% * 0.0256% (0.18 1.0 1.00 0.02 0.02) = 0.026% HB VAL 125 - HA VAL 62 6.667% * 0.0226% (0.16 1.0 1.00 0.02 0.02) = 0.023% HA1 GLY 58 - HA VAL 62 6.667% * 0.0189% (0.13 1.0 1.00 0.02 0.02) = 0.019% HB3 GLU- 107 - HA VAL 62 6.667% * 0.0175% (0.12 1.0 1.00 0.02 0.02) = 0.017% Peak 2739 (1.67, 1.43, 24.98 ppm): 12 chemical-shift based assignments, quality = 0.092, support = 1.44, residual support = 7.98: T HD3 PRO 52 - HG3 LYS+ 108 8.333% * 91.8546% (0.09 10.00 1.56 8.68) = 91.855% kept T HB2 HIS+ 8 - HG3 LYS+ 108 8.333% * 3.3636% (0.26 10.00 0.02 0.02) = 3.364% kept HB2 GLU- 18 - HG3 LYS+ 108 8.333% * 0.6393% (0.49 1.00 0.02 0.02) = 0.639% HB3 GLU- 18 - HG3 LYS+ 108 8.333% * 0.6379% (0.49 1.00 0.02 0.02) = 0.638% HG2 LYS+ 66 - HG3 LYS+ 108 8.333% * 0.6048% (0.47 1.00 0.02 0.02) = 0.605% HB3 MET 126 - HG3 LYS+ 108 8.333% * 0.6048% (0.47 1.00 0.02 0.02) = 0.605% HB VAL 99 - HG3 LYS+ 108 8.333% * 0.5340% (0.41 1.00 0.02 0.02) = 0.534% HD3 LYS+ 55 - HG3 LYS+ 108 8.333% * 0.5340% (0.41 1.00 0.02 0.02) = 0.534% HD3 LYS+ 66 - HG3 LYS+ 108 8.333% * 0.5340% (0.41 1.00 0.02 0.02) = 0.534% HG3 ARG+ 84 - HG3 LYS+ 108 8.333% * 0.3364% (0.26 1.00 0.02 0.02) = 0.336% HB3 MET 97 - HG3 LYS+ 108 8.333% * 0.1973% (0.15 1.00 0.02 0.02) = 0.197% HB3 ARG+ 22 - HG3 LYS+ 108 8.333% * 0.1594% (0.12 1.00 0.02 0.02) = 0.159% Peak 2763 (1.43, 1.43, 24.98 ppm): 1 diagonal assignment: HG3 LYS+ 108 - HG3 LYS+ 108 (0.52) kept Peak 2776 (1.15, 1.46, 25.00 ppm): 8 chemical-shift based assignments, quality = 0.126, support = 0.216, residual support = 0.102: HG LEU 74 - HG3 LYS+ 108 12.500% * 70.0193% (0.15 0.28 0.12) = 70.019% kept HB2 LEU 74 - HG3 LYS+ 108 12.500% * 13.3896% (0.06 0.13 0.12) = 13.390% kept HG3 PRO 59 - HG3 LYS+ 108 12.500% * 4.3796% (0.13 0.02 0.02) = 4.380% kept HD3 LYS+ 111 - HG3 LYS+ 108 12.500% * 4.0429% (0.12 0.02 0.02) = 4.043% kept QG2 THR 106 - HG3 LYS+ 108 12.500% * 2.6564% (0.08 0.02 0.02) = 2.656% kept HB3 LYS+ 66 - HG3 LYS+ 108 12.500% * 1.8949% (0.06 0.02 0.02) = 1.895% kept HG3 LYS+ 32 - HG3 LYS+ 108 12.500% * 1.8949% (0.06 0.02 0.02) = 1.895% kept QB ALA 33 - HG3 LYS+ 108 12.500% * 1.7222% (0.05 0.02 0.02) = 1.722% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 2783 (1.04, 1.03, 24.97 ppm): 2 chemical-shift based assignments, quality = 0.0644, support = 2.92, residual support = 8.94: HG LEU 74 - HG2 LYS+ 20 50.000% * 99.6950% (0.06 2.93 8.97) = 99.695% kept HG13 ILE 100 - HG2 LYS+ 20 50.000% * 0.3050% (0.03 0.02 0.02) = 0.305% Peak 2798 (0.87, 0.86, 25.07 ppm): 3 diagonal assignments: QD1 LEU 90 - QD1 LEU 90 (0.94) kept HG3 LYS+ 117 - HG3 LYS+ 117 (0.25) kept HG2 LYS+ 117 - HG2 LYS+ 117 (0.16) kept Peak 2813 (0.42, 3.44, 66.50 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 2.81, residual support = 5.78: T QD1 ILE 48 - HA VAL 62 50.000% * 92.6722% (0.43 10.00 2.91 5.78) = 92.672% kept HG12 ILE 48 - HA VAL 62 50.000% * 7.3278% (0.43 1.00 1.58 5.78) = 7.328% 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): 5 chemical-shift based assignments, quality = 0.142, support = 2.31, residual support = 20.0: O HA LYS+ 72 - HG3 LYS+ 72 20.000% * 86.8472% (0.15 10.0 1.00 2.56 23.05) = 86.847% kept T HD3 PRO 52 - HG3 LYS+ 72 20.000% * 12.7799% (0.06 1.0 10.00 0.74 0.02) = 12.780% kept HA ASP- 25 - HG3 LYS+ 72 20.000% * 0.1520% (0.27 1.0 1.00 0.02 0.02) = 0.152% HA LEU 9 - HG3 LYS+ 72 20.000% * 0.1520% (0.27 1.0 1.00 0.02 0.02) = 0.152% HA HIS+ 6 - HG3 LYS+ 72 20.000% * 0.0688% (0.12 1.0 1.00 0.02 0.02) = 0.069% Peak 2827 (4.54, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2828 (4.48, 1.13, 24.84 ppm): 14 chemical-shift based assignments, quality = 0.429, support = 2.7, residual support = 20.6: O HA LYS+ 32 - HG3 LYS+ 32 7.143% * 71.6526% (0.52 10.0 1.00 2.93 22.96) = 71.653% kept T HD3 PRO 52 - HG3 LYS+ 32 7.143% * 27.7696% (0.20 1.0 10.00 2.18 15.09) = 27.770% kept HA ASN 76 - HG3 LYS+ 32 7.143% * 0.0790% (0.57 1.0 1.00 0.02 0.02) = 0.079% HA ALA 103 - HG3 LYS+ 32 7.143% * 0.0754% (0.55 1.0 1.00 0.02 0.02) = 0.075% HA PRO 86 - HG3 LYS+ 32 7.143% * 0.0638% (0.46 1.0 1.00 0.02 0.02) = 0.064% HA CYS 123 - HG3 LYS+ 32 7.143% * 0.0598% (0.43 1.0 1.00 0.02 0.02) = 0.060% HA ILE 100 - HG3 LYS+ 32 7.143% * 0.0559% (0.41 1.0 1.00 0.02 0.02) = 0.056% HA VAL 73 - HG3 LYS+ 32 7.143% * 0.0536% (0.39 1.0 1.00 0.02 0.02) = 0.054% HA ILE 101 - HG3 LYS+ 32 7.143% * 0.0519% (0.38 1.0 1.00 0.02 0.02) = 0.052% HA SER 77 - HG3 LYS+ 32 7.143% * 0.0480% (0.35 1.0 1.00 0.02 0.02) = 0.048% HA GLU- 50 - HG3 LYS+ 32 7.143% * 0.0337% (0.24 1.0 1.00 0.02 0.02) = 0.034% HA VAL 99 - HG3 LYS+ 32 7.143% * 0.0220% (0.16 1.0 1.00 0.02 0.02) = 0.022% HB THR 46 - HG3 LYS+ 32 7.143% * 0.0173% (0.13 1.0 1.00 0.02 0.02) = 0.017% HA LYS+ 55 - HG3 LYS+ 32 7.143% * 0.0173% (0.13 1.0 1.00 0.02 0.02) = 0.017% Peak 2829 (3.13, 1.50, 24.80 ppm): 18 chemical-shift based assignments, quality = 0.43, support = 1.43, residual support = 17.1: O T HE3 LYS+ 72 - HG3 LYS+ 72 5.556% * 51.9308% (0.50 10.0 10.00 1.15 23.05) = 51.931% kept T HD3 PRO 52 - HG LEU 9 5.556% * 27.0619% (0.26 1.0 10.00 2.57 18.97) = 27.062% kept T HD3 PRO 52 - HG3 LYS+ 72 5.556% * 19.2359% (0.51 1.0 10.00 0.74 0.02) = 19.236% kept T HE3 LYS+ 81 - HG3 LYS+ 72 5.556% * 0.5228% (0.51 1.0 10.00 0.02 0.02) = 0.523% T HE3 LYS+ 117 - HG3 LYS+ 72 5.556% * 0.5136% (0.50 1.0 10.00 0.02 0.02) = 0.514% T HE3 LYS+ 108 - HG3 LYS+ 72 5.556% * 0.5136% (0.50 1.0 10.00 0.02 0.02) = 0.514% HB3 HIS+ 98 - HG3 LYS+ 72 5.556% * 0.0318% (0.31 1.0 1.00 0.02 0.02) = 0.032% HE3 LYS+ 81 - HG LEU 9 5.556% * 0.0271% (0.26 1.0 1.00 0.02 0.02) = 0.027% HE3 LYS+ 72 - HG LEU 9 5.556% * 0.0269% (0.26 1.0 1.00 0.02 0.02) = 0.027% HE3 LYS+ 117 - HG LEU 9 5.556% * 0.0266% (0.26 1.0 1.00 0.02 0.02) = 0.027% HE3 LYS+ 108 - HG LEU 9 5.556% * 0.0266% (0.26 1.0 1.00 0.02 0.02) = 0.027% HD2 ARG+ 53 - HG3 LYS+ 72 5.556% * 0.0179% (0.17 1.0 1.00 0.02 0.02) = 0.018% HB3 HIS+ 98 - HG LEU 9 5.556% * 0.0164% (0.16 1.0 1.00 0.02 0.02) = 0.016% HA1 GLY 58 - HG3 LYS+ 72 5.556% * 0.0140% (0.14 1.0 1.00 0.02 0.02) = 0.014% HD3 PRO 35 - HG3 LYS+ 72 5.556% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.012% HD2 ARG+ 53 - HG LEU 9 5.556% * 0.0092% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA1 GLY 58 - HG LEU 9 5.556% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.007% HD3 PRO 35 - HG LEU 9 5.556% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 2830 (2.81, 1.12, 24.83 ppm): 11 chemical-shift based assignments, quality = 0.632, support = 1.31, residual support = 20.7: O HE3 LYS+ 32 - HG3 LYS+ 32 9.091% * 80.9393% (0.64 10.0 1.22 22.96) = 80.939% kept HD3 PRO 52 - HG3 LYS+ 32 9.091% * 13.7433% (0.61 1.0 2.18 15.09) = 13.743% kept HA1 GLY 58 - HG3 LYS+ 32 9.091% * 2.8967% (0.58 1.0 0.48 0.11) = 2.897% kept HA2 GLY 58 - HG3 LYS+ 32 9.091% * 1.9580% (0.59 1.0 0.32 0.11) = 1.958% kept HE3 LYS+ 111 - HG3 LYS+ 32 9.091% * 0.1398% (0.68 1.0 0.02 0.02) = 0.140% HB2 LEU 90 - HG3 LYS+ 32 9.091% * 0.1015% (0.49 1.0 0.02 0.02) = 0.101% HB3 ASN 119 - HG3 LYS+ 32 9.091% * 0.0791% (0.38 1.0 0.02 0.02) = 0.079% HB3 ASN 89 - HG3 LYS+ 32 9.091% * 0.0525% (0.25 1.0 0.02 0.02) = 0.052% HB2 ASN 119 - HG3 LYS+ 32 9.091% * 0.0311% (0.15 1.0 0.02 0.02) = 0.031% HB3 ASN 57 - HG3 LYS+ 32 9.091% * 0.0311% (0.15 1.0 0.02 0.02) = 0.031% HB3 HIS+ 3 - HG3 LYS+ 32 9.091% * 0.0277% (0.13 1.0 0.02 0.02) = 0.028% Peak 2834 (1.57, 1.28, 24.86 ppm): 24 chemical-shift based assignments, quality = 0.332, support = 2.51, residual support = 20.0: O T HB3 LYS+ 32 - HG2 LYS+ 32 4.167% * 57.7702% (0.41 10.0 10.00 2.80 22.96) = 57.770% kept O HD3 LYS+ 32 - HG2 LYS+ 32 4.167% * 17.0084% (0.12 10.0 1.00 1.92 22.96) = 17.008% kept T HD3 PRO 52 - HG2 LYS+ 32 4.167% * 12.9980% (0.09 1.0 10.00 2.61 15.09) = 12.998% kept HB2 PRO 31 - HG2 LYS+ 32 4.167% * 8.6068% (0.62 1.0 1.00 1.97 7.15) = 8.607% kept HG LEU 17 - HG2 LYS+ 32 4.167% * 1.7084% (0.60 1.0 1.00 0.40 0.42) = 1.708% kept HD3 PRO 52 - QB ALA 103 4.167% * 1.2250% (0.04 1.0 1.00 4.29 22.09) = 1.225% kept HG3 LYS+ 60 - HG2 LYS+ 32 4.167% * 0.0875% (0.62 1.0 1.00 0.02 0.02) = 0.088% HB ILE 19 - HG2 LYS+ 32 4.167% * 0.0862% (0.61 1.0 1.00 0.02 0.02) = 0.086% HD3 LYS+ 60 - HG2 LYS+ 32 4.167% * 0.0801% (0.56 1.0 1.00 0.02 0.02) = 0.080% HB3 LEU 90 - HG2 LYS+ 32 4.167% * 0.0435% (0.31 1.0 1.00 0.02 0.02) = 0.043% HB3 LEU 9 - HG2 LYS+ 32 4.167% * 0.0435% (0.31 1.0 1.00 0.02 0.02) = 0.043% HG3 LYS+ 60 - QB ALA 103 4.167% * 0.0385% (0.27 1.0 1.00 0.02 0.02) = 0.038% HB2 PRO 31 - QB ALA 103 4.167% * 0.0385% (0.27 1.0 1.00 0.02 0.02) = 0.038% HB ILE 19 - QB ALA 103 4.167% * 0.0379% (0.27 1.0 1.00 0.02 0.02) = 0.038% HG LEU 17 - QB ALA 103 4.167% * 0.0371% (0.26 1.0 1.00 0.02 0.02) = 0.037% HD3 LYS+ 60 - QB ALA 103 4.167% * 0.0352% (0.25 1.0 1.00 0.02 0.02) = 0.035% HG13 ILE 29 - HG2 LYS+ 32 4.167% * 0.0335% (0.24 1.0 1.00 0.02 0.02) = 0.034% HB3 LYS+ 32 - QB ALA 103 4.167% * 0.0254% (0.18 1.0 1.00 0.02 0.02) = 0.025% QG2 THR 24 - HG2 LYS+ 32 4.167% * 0.0248% (0.18 1.0 1.00 0.02 0.02) = 0.025% HB3 LEU 90 - QB ALA 103 4.167% * 0.0191% (0.13 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 9 - QB ALA 103 4.167% * 0.0191% (0.13 1.0 1.00 0.02 0.02) = 0.019% HG13 ILE 29 - QB ALA 103 4.167% * 0.0147% (0.10 1.0 1.00 0.02 0.02) = 0.015% QG2 THR 24 - QB ALA 103 4.167% * 0.0109% (0.08 1.0 1.00 0.02 0.02) = 0.011% HD3 LYS+ 32 - QB ALA 103 4.167% * 0.0078% (0.05 1.0 1.00 0.02 0.02) = 0.008% Peak 2839 (1.27, 1.13, 24.80 ppm): 6 chemical-shift based assignments, quality = 0.617, support = 4.17, residual support = 22.5: O HG2 LYS+ 32 - HG3 LYS+ 32 16.667% * 98.0604% (0.62 10.0 1.00 4.25 22.96) = 98.060% kept HB2 LYS+ 81 - HG3 LYS+ 32 16.667% * 1.0240% (0.51 1.0 1.00 0.26 0.02) = 1.024% kept T HG LEU 74 - HG3 LYS+ 32 16.667% * 0.7856% (0.50 1.0 10.00 0.02 0.11) = 0.786% HB3 LEU 74 - HG3 LYS+ 32 16.667% * 0.0726% (0.46 1.0 1.00 0.02 0.11) = 0.073% HB2 LYS+ 55 - HG3 LYS+ 32 16.667% * 0.0375% (0.24 1.0 1.00 0.02 0.02) = 0.038% QG2 THR 46 - HG3 LYS+ 32 16.667% * 0.0198% (0.13 1.0 1.00 0.02 0.02) = 0.020% Peak 2840 (1.13, 1.13, 24.80 ppm): 1 diagonal assignment: HG3 LYS+ 32 - HG3 LYS+ 32 (0.63) kept Peak 2843 (8.73, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2844 (6.75, 0.90, 24.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2845 (3.45, 0.89, 24.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2846 (2.49, 0.90, 24.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2847 (1.48, 3.43, 65.83 ppm): 12 chemical-shift based assignments, quality = 0.152, support = 1.66, residual support = 3.52: QB ALA 70 - HB2 SER 69 8.333% * 35.8519% (0.23 1.42 2.70) = 35.852% kept HB3 LEU 67 - HA ILE 48 8.333% * 31.1825% (0.12 2.42 6.05) = 31.182% kept HG LEU 74 - HA ILE 48 8.333% * 9.8369% (0.04 2.47 3.79) = 9.837% kept QB ALA 70 - HA ILE 48 8.333% * 8.7667% (0.14 0.58 0.02) = 8.767% kept HG LEU 74 - HB2 SER 69 8.333% * 7.6295% (0.06 1.16 2.23) = 7.630% kept HB3 LEU 67 - HB2 SER 69 8.333% * 4.9780% (0.20 0.23 0.02) = 4.978% kept HG3 PRO 52 - HB2 SER 69 8.333% * 1.3565% (0.10 0.12 9.22) = 1.356% kept HG3 PRO 52 - HA ILE 48 8.333% * 0.1325% (0.06 0.02 18.33) = 0.132% HB2 LYS+ 72 - HB2 SER 69 8.333% * 0.0934% (0.04 0.02 0.02) = 0.093% HD3 LYS+ 108 - HB2 SER 69 8.333% * 0.0721% (0.03 0.02 0.02) = 0.072% HB2 LYS+ 72 - HA ILE 48 8.333% * 0.0564% (0.03 0.02 0.02) = 0.056% HD3 LYS+ 108 - HA ILE 48 8.333% * 0.0436% (0.02 0.02 0.02) = 0.044% Not enough quality. Peak unassigned. Peak 2848 (1.42, 0.87, 24.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2851 (0.72, 3.43, 65.93 ppm): 12 chemical-shift based assignments, quality = 0.142, support = 5.73, residual support = 84.0: O QG2 ILE 48 - HA ILE 48 8.333% * 97.1273% (0.15 10.0 5.84 86.40) = 97.127% kept HG LEU 74 - HA ILE 48 8.333% * 2.1318% (0.03 1.0 2.47 3.79) = 2.132% kept QG2 VAL 40 - HA ILE 48 8.333% * 0.1081% (0.16 1.0 0.02 0.02) = 0.108% HG2 LYS+ 120 - HA ILE 48 8.333% * 0.1034% (0.15 1.0 0.02 0.02) = 0.103% QD1 ILE 68 - HA ILE 48 8.333% * 0.0897% (0.13 1.0 0.02 0.02) = 0.090% QD2 LEU 9 - HA ILE 48 8.333% * 0.0897% (0.13 1.0 0.02 0.02) = 0.090% QG2 ILE 101 - HA ILE 48 8.333% * 0.0856% (0.13 1.0 0.02 0.02) = 0.086% QD1 LEU 9 - HA ILE 48 8.333% * 0.0679% (0.10 1.0 0.02 0.02) = 0.068% HG2 PRO 59 - HA ILE 48 8.333% * 0.0502% (0.08 1.0 0.02 0.02) = 0.050% HB2 LEU 9 - HA ILE 48 8.333% * 0.0502% (0.08 1.0 0.02 0.02) = 0.050% HG3 LYS+ 66 - HA ILE 48 8.333% * 0.0502% (0.08 1.0 0.02 0.02) = 0.050% HG LEU 67 - HA ILE 48 8.333% * 0.0460% (0.07 1.0 0.02 6.05) = 0.046% Peak 2852 (9.38, 4.09, 65.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2853 (4.98, 3.54, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2854 (4.44, 4.09, 65.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2855 (4.25, 4.10, 65.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2856 (4.09, 4.09, 65.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2859 (3.55, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.133, support = 1.74, residual support = 9.12: T HD3 PRO 52 - HB3 SER 69 33.333% * 98.8440% (0.13 10.00 1.76 9.22) = 98.844% kept HA ILE 48 - HB3 SER 69 33.333% * 1.1391% (0.09 1.00 0.31 0.22) = 1.139% kept HD2 PRO 31 - HB3 SER 69 33.333% * 0.0169% (0.02 1.00 0.02 0.02) = 0.017% Peak 2860 (1.55, 4.09, 65.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2865 (9.32, 0.29, 23.82 ppm): 1 chemical-shift based assignment, quality = 0.286, support = 2.33, residual support = 7.09: HN ILE 29 - QD2 LEU 23 100.000% *100.0000% (0.29 2.33 7.09) = 100.000% kept Peak 2866 (4.79, 0.29, 23.83 ppm): 7 chemical-shift based assignments, quality = 0.545, support = 2.04, residual support = 12.8: HA ASN 15 - QD2 LEU 23 14.286% * 24.9047% (0.62 1.60 0.67) = 24.905% kept HA ASP- 115 - QD2 LEU 23 14.286% * 24.6815% (0.51 1.93 0.69) = 24.682% kept HA PRO 116 - QD2 LEU 23 14.286% * 17.0444% (0.66 1.04 0.53) = 17.044% kept HD3 PRO 52 - QD2 LEU 23 14.286% * 16.7154% (0.13 5.23 73.82) = 16.715% kept HA LYS+ 113 - QD2 LEU 23 14.286% * 15.7604% (0.83 0.75 0.12) = 15.760% kept HA GLU- 107 - QD2 LEU 23 14.286% * 0.8236% (0.41 0.08 0.02) = 0.824% HA MET 97 - QD2 LEU 23 14.286% * 0.0698% (0.14 0.02 0.02) = 0.070% Peak 2867 (4.78, 0.84, 23.68 ppm): 6 chemical-shift based assignments, quality = 0.36, support = 0.503, residual support = 0.843: HA PRO 116 - QD2 LEU 90 16.667% * 54.3199% (0.40 0.59 0.27) = 54.320% kept HA LYS+ 113 - QD2 LEU 90 16.667% * 34.1512% (0.37 0.40 0.02) = 34.151% kept HD3 PRO 52 - QD2 LEU 90 16.667% * 7.6715% (0.06 0.57 8.95) = 7.671% kept HA ASN 15 - QD2 LEU 90 16.667% * 1.8344% (0.40 0.02 0.02) = 1.834% kept HA ASP- 115 - QD2 LEU 90 16.667% * 1.7742% (0.38 0.02 0.02) = 1.774% kept HA VAL 40 - QD2 LEU 90 16.667% * 0.2488% (0.05 0.02 0.02) = 0.249% 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): 14 chemical-shift based assignments, quality = 0.687, support = 3.34, residual support = 31.2: O T HB2 LEU 23 - QD2 LEU 23 7.143% * 49.6641% (0.86 10.0 10.00 3.77 33.84) = 49.664% kept T HB ILE 29 - QD2 LEU 23 7.143% * 33.6995% (0.64 1.0 10.00 1.82 7.09) = 33.700% kept T HD3 PRO 52 - QD2 LEU 23 7.143% * 16.2564% (0.28 1.0 10.00 5.23 73.82) = 16.256% kept HD3 LYS+ 63 - QD2 LEU 23 7.143% * 0.0537% (0.93 1.0 1.00 0.02 0.02) = 0.054% HB3 GLU- 56 - QD2 LEU 23 7.143% * 0.0509% (0.88 1.0 1.00 0.02 0.02) = 0.051% HB3 GLN 102 - QD2 LEU 23 7.143% * 0.0497% (0.86 1.0 1.00 0.02 0.02) = 0.050% HB3 GLU- 54 - QD2 LEU 23 7.143% * 0.0482% (0.83 1.0 1.00 0.02 0.02) = 0.048% HB3 PRO 35 - QD2 LEU 23 7.143% * 0.0449% (0.78 1.0 1.00 0.02 0.02) = 0.045% HB3 MET 118 - QD2 LEU 23 7.143% * 0.0411% (0.71 1.0 1.00 0.02 0.02) = 0.041% HB3 CYS 123 - QD2 LEU 23 7.143% * 0.0283% (0.49 1.0 1.00 0.02 0.02) = 0.028% HB2 PRO 116 - QD2 LEU 23 7.143% * 0.0221% (0.38 1.0 1.00 0.02 0.53) = 0.022% HG2 PRO 112 - QD2 LEU 23 7.143% * 0.0184% (0.32 1.0 1.00 0.02 0.02) = 0.018% HB3 GLN 16 - QD2 LEU 23 7.143% * 0.0120% (0.21 1.0 1.00 0.02 13.83) = 0.012% HB2 GLU- 75 - QD2 LEU 23 7.143% * 0.0106% (0.18 1.0 1.00 0.02 0.02) = 0.011% Peak 2874 (1.63, 0.29, 23.82 ppm): 13 chemical-shift based assignments, quality = 0.783, support = 2.91, residual support = 33.1: O HG LEU 23 - QD2 LEU 23 7.692% * 87.7216% (0.84 10.0 2.94 33.84) = 87.722% kept HB3 ARG+ 22 - QD2 LEU 23 7.692% * 5.7159% (0.60 1.0 1.81 3.84) = 5.716% kept HD3 PRO 52 - QD2 LEU 23 7.692% * 4.2946% (0.16 1.0 5.23 73.82) = 4.295% kept HG12 ILE 101 - QD2 LEU 23 7.692% * 1.0902% (0.78 1.0 0.27 0.33) = 1.090% kept HB ILE 100 - QD2 LEU 23 7.692% * 0.7910% (0.75 1.0 0.20 0.15) = 0.791% HD2 LYS+ 120 - QD2 LEU 23 7.692% * 0.0903% (0.86 1.0 0.02 0.02) = 0.090% HB2 LEU 67 - QD2 LEU 23 7.692% * 0.0817% (0.78 1.0 0.02 0.02) = 0.082% HB3 MET 97 - QD2 LEU 23 7.692% * 0.0554% (0.53 1.0 0.02 0.02) = 0.055% HG3 LYS+ 78 - QD2 LEU 23 7.692% * 0.0515% (0.49 1.0 0.02 0.02) = 0.051% HB2 HIS+ 8 - QD2 LEU 23 7.692% * 0.0334% (0.32 1.0 0.02 0.02) = 0.033% HG3 ARG+ 84 - QD2 LEU 23 7.692% * 0.0334% (0.32 1.0 0.02 0.02) = 0.033% HG2 LYS+ 110 - QD2 LEU 23 7.692% * 0.0218% (0.21 1.0 0.02 0.02) = 0.022% HG3 LYS+ 110 - QD2 LEU 23 7.692% * 0.0194% (0.18 1.0 0.02 0.02) = 0.019% Peak 2896 (0.82, 0.81, 23.64 ppm): 1 diagonal assignment: QD2 LEU 90 - QD2 LEU 90 (0.76) kept Peak 2926 (0.29, 0.29, 23.82 ppm): 1 diagonal assignment: QD2 LEU 23 - QD2 LEU 23 (0.94) kept Peak 2939 (8.60, 4.00, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2940 (7.87, 4.01, 64.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2941 (4.30, 0.85, 23.55 ppm): 22 chemical-shift based assignments, quality = 0.152, support = 0.438, residual support = 3.74: HA LEU 90 - QD2 LEU 90 4.545% * 38.4363% (0.21 0.51 2.95) = 38.436% kept HD3 PRO 52 - QD2 LEU 90 4.545% * 22.0319% (0.10 0.57 8.95) = 22.032% kept HA PRO 112 - QD2 LEU 90 4.545% * 20.9085% (0.15 0.37 0.02) = 20.908% kept HA ALA 91 - QD2 LEU 90 4.545% * 8.5158% (0.05 0.43 7.45) = 8.516% kept HA PRO 104 - QD2 LEU 90 4.545% * 1.9755% (0.27 0.02 0.02) = 1.975% kept HA ILE 29 - QD2 LEU 90 4.545% * 1.6537% (0.22 0.02 0.02) = 1.654% kept HA VAL 73 - QD2 LEU 90 4.545% * 1.5958% (0.22 0.02 0.02) = 1.596% kept HA THR 106 - QD2 LEU 90 4.545% * 1.1209% (0.15 0.02 0.02) = 1.121% kept HA PRO 104 - QG1 VAL 122 4.545% * 0.4808% (0.07 0.02 0.02) = 0.481% HA ILE 29 - QG1 VAL 122 4.545% * 0.4025% (0.05 0.02 0.02) = 0.403% HA VAL 73 - QG1 VAL 122 4.545% * 0.3884% (0.05 0.02 0.02) = 0.388% HA LEU 90 - QG1 VAL 122 4.545% * 0.3683% (0.05 0.02 0.02) = 0.368% HD3 PRO 59 - QD2 LEU 90 4.545% * 0.3467% (0.05 0.02 0.02) = 0.347% HA PRO 52 - QD2 LEU 90 4.545% * 0.3467% (0.05 0.02 8.95) = 0.347% HA SER 85 - QD2 LEU 90 4.545% * 0.3467% (0.05 0.02 0.02) = 0.347% HA THR 106 - QG1 VAL 122 4.545% * 0.2728% (0.04 0.02 0.02) = 0.273% HA PRO 112 - QG1 VAL 122 4.545% * 0.2728% (0.04 0.02 0.02) = 0.273% HD3 PRO 52 - QG1 VAL 122 4.545% * 0.1870% (0.03 0.02 0.02) = 0.187% HA ALA 91 - QG1 VAL 122 4.545% * 0.0954% (0.01 0.02 0.02) = 0.095% HD3 PRO 59 - QG1 VAL 122 4.545% * 0.0844% (0.01 0.02 0.02) = 0.084% HA SER 85 - QG1 VAL 122 4.545% * 0.0844% (0.01 0.02 0.02) = 0.084% HA PRO 52 - QG1 VAL 122 4.545% * 0.0844% (0.01 0.02 0.02) = 0.084% Not enough quality. Peak unassigned. Peak 2942 (4.02, 4.01, 64.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2963 (9.37, 1.54, 23.11 ppm): 1 chemical-shift based assignment, quality = 0.743, support = 3.26, residual support = 8.44: HN THR 24 - QG2 THR 24 100.000% *100.0000% (0.74 3.26 8.44) = 100.000% kept Peak 2964 (9.26, 1.00, 23.14 ppm): 2 chemical-shift based assignments, quality = 0.473, support = 2.82, residual support = 5.54: HN ILE 100 - QG1 VAL 99 50.000% * 87.4578% (0.50 3.11 6.27) = 87.458% kept HN LEU 23 - QG1 VAL 99 50.000% * 12.5422% (0.27 0.84 0.41) = 12.542% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2968 (8.31, 0.95, 23.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2969 (8.30, 3.84, 64.57 ppm): 8 chemical-shift based assignments, quality = 0.108, support = 0.0332, residual support = 0.02: HN GLY 114 - HB2 SER 85 12.500% * 21.7341% (0.05 0.08 0.02) = 21.734% kept HN ALA 91 - HB2 SER 85 12.500% * 17.1456% (0.17 0.02 0.02) = 17.146% kept HN LEU 9 - HB2 SER 85 12.500% * 15.6873% (0.15 0.02 0.02) = 15.687% kept HN VAL 99 - HB2 SER 85 12.500% * 13.3678% (0.13 0.02 0.02) = 13.368% kept HN ASP- 28 - HB2 SER 85 12.500% * 10.6094% (0.10 0.02 0.02) = 10.609% kept HN HIS+ 8 - HB2 SER 85 12.500% * 9.9031% (0.10 0.02 0.02) = 9.903% kept HN ASN 76 - HB2 SER 85 12.500% * 7.1911% (0.07 0.02 0.02) = 7.191% kept HN ASN 89 - HB2 SER 85 12.500% * 4.3616% (0.04 0.02 0.02) = 4.362% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 2970 (8.29, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2971 (6.90, 0.95, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2972 (4.80, 1.54, 23.11 ppm): 7 chemical-shift based assignments, quality = 0.3, support = 1.33, residual support = 1.91: HA LYS+ 113 - QG2 THR 24 14.286% * 36.4325% (0.47 1.26 0.51) = 36.433% kept HA PRO 116 - QG2 THR 24 14.286% * 20.7589% (0.28 1.22 0.46) = 20.759% kept HD3 PRO 52 - QG2 THR 24 14.286% * 16.7599% (0.12 2.21 8.96) = 16.760% kept HA ASP- 115 - QG2 THR 24 14.286% * 13.5462% (0.18 1.24 0.56) = 13.546% kept HA ASN 15 - QG2 THR 24 14.286% * 11.0116% (0.25 0.72 0.45) = 11.012% kept HA GLU- 107 - QG2 THR 24 14.286% * 0.9550% (0.78 0.02 0.02) = 0.955% HA MET 97 - QG2 THR 24 14.286% * 0.5359% (0.43 0.02 0.02) = 0.536% Peak 2973 (4.72, 1.01, 23.11 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 1.04, residual support = 1.12: HA PRO 31 - QG1 VAL 99 14.286% * 44.0835% (0.97 0.75 0.77) = 44.083% kept HA2 GLY 30 - QG1 VAL 99 14.286% * 32.2534% (0.80 0.68 0.22) = 32.253% kept HD3 PRO 52 - QG1 VAL 99 14.286% * 22.0458% (0.17 2.22 3.23) = 22.046% kept HA HIS+ 7 - QG1 VAL 99 14.286% * 0.8188% (0.68 0.02 0.02) = 0.819% HA MET 118 - QG1 VAL 99 14.286% * 0.2972% (0.25 0.02 0.02) = 0.297% HA HIS+ 5 - QG1 VAL 99 14.286% * 0.2654% (0.22 0.02 0.02) = 0.265% HA VAL 40 - QG1 VAL 99 14.286% * 0.2359% (0.20 0.02 0.02) = 0.236% Peak 2974 (4.72, 0.95, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2975 (4.44, 1.54, 23.11 ppm): 14 chemical-shift based assignments, quality = 0.584, support = 1.56, residual support = 8.58: O HB THR 24 - QG2 THR 24 7.143% * 61.4262% (0.78 10.0 1.00 1.17 8.44) = 61.426% kept T HD3 PRO 52 - QG2 THR 24 7.143% * 37.8823% (0.28 1.0 10.00 2.21 8.96) = 37.882% kept HA VAL 99 - QG2 THR 24 7.143% * 0.1006% (0.75 1.0 1.00 0.02 0.02) = 0.101% HA LYS+ 111 - QG2 THR 24 7.143% * 0.1006% (0.75 1.0 1.00 0.02 0.02) = 0.101% HA VAL 73 - QG2 THR 24 7.143% * 0.0951% (0.71 1.0 1.00 0.02 0.02) = 0.095% HA GLU- 50 - QG2 THR 24 7.143% * 0.0813% (0.60 1.0 1.00 0.02 0.02) = 0.081% HA ILE 101 - QG2 THR 24 7.143% * 0.0563% (0.42 1.0 1.00 0.02 0.02) = 0.056% HA ILE 100 - QG2 THR 24 7.143% * 0.0516% (0.38 1.0 1.00 0.02 0.02) = 0.052% HA PRO 86 - QG2 THR 24 7.143% * 0.0428% (0.32 1.0 1.00 0.02 0.02) = 0.043% HA CYS 121 - QG2 THR 24 7.143% * 0.0388% (0.29 1.0 1.00 0.02 0.02) = 0.039% HA LYS+ 66 - QG2 THR 24 7.143% * 0.0388% (0.29 1.0 1.00 0.02 0.02) = 0.039% HA LYS+ 32 - QG2 THR 24 7.143% * 0.0349% (0.26 1.0 1.00 0.02 0.02) = 0.035% HA ALA 103 - QG2 THR 24 7.143% * 0.0313% (0.23 1.0 1.00 0.02 0.02) = 0.031% HA HIS+ 14 - QG2 THR 24 7.143% * 0.0194% (0.14 1.0 1.00 0.02 0.02) = 0.019% Peak 2976 (4.38, 3.85, 64.58 ppm): 14 chemical-shift based assignments, quality = 0.136, support = 1.03, residual support = 1.89: HD3 PRO 52 - HB2 SER 85 7.143% * 72.1625% (0.10 1.42 2.62) = 72.163% kept HA ASN 57 - HB2 SER 85 7.143% * 2.9915% (0.29 0.02 0.02) = 2.992% kept HA ALA 37 - HB2 SER 85 7.143% * 2.9849% (0.29 0.02 0.02) = 2.985% kept HA VAL 73 - HB2 SER 85 7.143% * 2.9767% (0.29 0.02 0.02) = 2.977% kept HA LYS+ 60 - HB2 SER 85 7.143% * 2.9323% (0.28 0.02 0.02) = 2.932% kept HA THR 38 - HB2 SER 85 7.143% * 2.7615% (0.27 0.02 0.02) = 2.762% kept HA TRP 51 - HB2 SER 85 7.143% * 2.7615% (0.27 0.02 0.02) = 2.762% kept HB3 HIS+ 4 - HB2 SER 85 7.143% * 2.2862% (0.22 0.02 0.02) = 2.286% kept HA2 GLY 26 - HB2 SER 85 7.143% * 1.9352% (0.19 0.02 0.02) = 1.935% kept HA SER 88 - HB2 SER 85 7.143% * 1.8144% (0.18 0.02 0.02) = 1.814% kept HA LYS+ 117 - HB2 SER 85 7.143% * 1.5739% (0.15 0.02 0.02) = 1.574% kept HA MET 1 - HB2 SER 85 7.143% * 1.2299% (0.12 0.02 0.02) = 1.230% kept HA1 GLY 26 - HB2 SER 85 7.143% * 0.9233% (0.09 0.02 0.02) = 0.923% HA HIS+ 3 - HB2 SER 85 7.143% * 0.6660% (0.06 0.02 0.02) = 0.666% Not enough quality. Peak unassigned. Peak 2977 (4.37, 3.72, 64.56 ppm): 14 chemical-shift based assignments, quality = 0.049, support = 1.68, residual support = 3.39: HA2 GLY 26 - HB3 SER 27 7.143% * 46.0757% (0.07 1.72 4.10) = 46.076% kept HA1 GLY 26 - HB3 SER 27 7.143% * 25.6978% (0.04 1.72 4.10) = 25.698% kept HD3 PRO 52 - HB3 SER 27 7.143% * 22.4391% (0.03 1.96 1.99) = 22.439% kept HA VAL 73 - HB3 SER 27 7.143% * 0.6661% (0.09 0.02 0.02) = 0.666% HA LYS+ 60 - HB3 SER 27 7.143% * 0.6659% (0.09 0.02 0.02) = 0.666% HA THR 38 - HB3 SER 27 7.143% * 0.6614% (0.09 0.02 0.02) = 0.661% HA ALA 37 - HB3 SER 27 7.143% * 0.6541% (0.09 0.02 0.02) = 0.654% HA ASN 57 - HB3 SER 27 7.143% * 0.6440% (0.08 0.02 0.02) = 0.644% HB3 HIS+ 4 - HB3 SER 27 7.143% * 0.5985% (0.08 0.02 0.02) = 0.598% HA TRP 51 - HB3 SER 27 7.143% * 0.5344% (0.07 0.02 0.02) = 0.534% HA LYS+ 117 - HB3 SER 27 7.143% * 0.4584% (0.06 0.02 0.02) = 0.458% HA MET 1 - HB3 SER 27 7.143% * 0.3778% (0.05 0.02 0.02) = 0.378% HA SER 88 - HB3 SER 27 7.143% * 0.2992% (0.04 0.02 0.02) = 0.299% HA HIS+ 3 - HB3 SER 27 7.143% * 0.2276% (0.03 0.02 0.02) = 0.228% Not enough quality. Peak unassigned. Peak 2978 (4.29, 0.94, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 1 diagonal assignment: HB3 SER 85 - HB3 SER 85 (0.04) kept Peak 2981 (4.09, 1.54, 23.11 ppm): 8 chemical-shift based assignments, quality = 0.514, support = 2.14, residual support = 8.63: T HD3 PRO 52 - QG2 THR 24 12.500% * 96.2664% (0.50 10.00 2.21 8.96) = 96.266% kept HA ALA 70 - QG2 THR 24 12.500% * 3.1906% (0.94 1.00 0.35 0.02) = 3.191% kept HA VAL 105 - QG2 THR 24 12.500% * 0.1447% (0.76 1.00 0.02 0.02) = 0.145% HA LYS+ 44 - QG2 THR 24 12.500% * 0.1261% (0.66 1.00 0.02 0.02) = 0.126% HA THR 46 - QG2 THR 24 12.500% * 0.0951% (0.50 1.00 0.02 0.02) = 0.095% HA LYS+ 63 - QG2 THR 24 12.500% * 0.0810% (0.42 1.00 0.02 0.02) = 0.081% HB THR 106 - QG2 THR 24 12.500% * 0.0558% (0.29 1.00 0.02 0.02) = 0.056% HA ARG+ 53 - QG2 THR 24 12.500% * 0.0402% (0.21 1.00 0.02 0.02) = 0.040% Peak 2982 (4.02, 3.86, 64.56 ppm): 7 chemical-shift based assignments, quality = 0.224, support = 1.29, residual support = 3.19: T HD3 PRO 52 - HB2 SER 85 14.286% * 77.9427% (0.25 1.0 10.00 1.42 2.62) = 77.943% kept O HB3 SER 85 - HB2 SER 85 14.286% * 18.4440% (0.08 10.0 1.00 1.00 6.25) = 18.444% kept T HA LYS+ 44 - HB2 SER 85 14.286% * 1.8071% (0.41 1.0 10.00 0.02 0.02) = 1.807% kept T HB3 SER 77 - HB2 SER 85 14.286% * 1.4634% (0.34 1.0 10.00 0.02 0.02) = 1.463% kept HB THR 38 - HB2 SER 85 14.286% * 0.1827% (0.42 1.0 1.00 0.02 0.02) = 0.183% HB THR 39 - HB2 SER 85 14.286% * 0.0836% (0.19 1.0 1.00 0.02 0.02) = 0.084% HB3 HIS+ 5 - HB2 SER 85 14.286% * 0.0766% (0.18 1.0 1.00 0.02 0.02) = 0.077% Peak 2983 (3.73, 3.72, 64.54 ppm): 1 diagonal assignment: HB3 SER 27 - HB3 SER 27 (0.02) kept 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2986 (2.96, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 12 chemical-shift based assignments, quality = 0.69, support = 1.23, residual support = 1.42: HD3 PRO 52 - QG1 VAL 99 8.333% * 35.2664% (0.47 2.22 3.23) = 35.266% kept HG2 GLN 16 - QG1 VAL 99 8.333% * 28.7807% (0.97 0.88 0.61) = 28.781% kept HG3 GLN 16 - QG1 VAL 99 8.333% * 17.0546% (0.64 0.79 0.61) = 17.055% kept HG2 GLN 102 - QG1 VAL 99 8.333% * 12.2913% (0.86 0.43 0.02) = 12.291% kept HB3 PRO 104 - QG1 VAL 99 8.333% * 2.4814% (0.98 0.08 0.02) = 2.481% kept HA1 GLY 58 - QG1 VAL 99 8.333% * 1.1874% (0.30 0.12 0.02) = 1.187% kept HG2 PRO 104 - QG1 VAL 99 8.333% * 1.0570% (0.41 0.08 0.02) = 1.057% kept HB2 ASP- 82 - QG1 VAL 99 8.333% * 0.5969% (0.88 0.02 0.02) = 0.597% HG2 MET 126 - QG1 VAL 99 8.333% * 0.4833% (0.72 0.02 0.02) = 0.483% HB2 LYS+ 113 - QG1 VAL 99 8.333% * 0.3502% (0.52 0.02 0.02) = 0.350% HG3 GLU- 54 - QG1 VAL 99 8.333% * 0.2498% (0.37 0.02 0.02) = 0.250% HB3 GLU- 75 - QG1 VAL 99 8.333% * 0.2009% (0.30 0.02 0.02) = 0.201% Peak 2989 (2.19, 0.95, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2997 (1.59, 1.02, 23.13 ppm): 12 chemical-shift based assignments, quality = 0.547, support = 0.81, residual support = 0.551: HB3 LYS+ 32 - QG1 VAL 99 8.333% * 27.0580% (0.78 0.80 0.02) = 27.058% kept HB2 PRO 31 - QG1 VAL 99 8.333% * 17.4362% (0.44 0.90 0.77) = 17.436% kept HB3 LEU 17 - QG1 VAL 99 8.333% * 14.7397% (0.67 0.50 0.02) = 14.740% kept HD3 PRO 52 - QG1 VAL 99 8.333% * 12.4815% (0.13 2.22 3.23) = 12.481% kept HD3 LYS+ 32 - QG1 VAL 99 8.333% * 9.5170% (0.75 0.29 0.02) = 9.517% kept HG3 LYS+ 110 - QG1 VAL 99 8.333% * 5.8505% (0.54 0.25 0.02) = 5.851% kept HG2 LYS+ 110 - QG1 VAL 99 8.333% * 5.5917% (0.51 0.25 0.02) = 5.592% kept HG LEU 17 - QG1 VAL 99 8.333% * 4.9144% (0.21 0.54 0.02) = 4.914% kept HD3 LYS+ 60 - QG1 VAL 99 8.333% * 1.7745% (0.17 0.24 0.02) = 1.774% kept HG3 LYS+ 60 - QG1 VAL 99 8.333% * 0.2272% (0.26 0.02 0.02) = 0.227% HB ILE 19 - QG1 VAL 99 8.333% * 0.2046% (0.23 0.02 0.02) = 0.205% HG3 LYS+ 78 - QG1 VAL 99 8.333% * 0.2046% (0.23 0.02 0.02) = 0.205% 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): 13 chemical-shift based assignments, quality = 0.501, support = 0.848, residual support = 0.575: HB2 PRO 31 - QG1 VAL 99 7.692% * 26.9001% (0.67 0.90 0.77) = 26.900% kept HB3 LYS+ 32 - QG1 VAL 99 7.692% * 25.6021% (0.73 0.80 0.02) = 25.602% kept HD3 PRO 52 - QG1 VAL 99 7.692% * 11.0308% (0.11 2.22 3.23) = 11.031% kept HG LEU 17 - QG1 VAL 99 7.692% * 10.8191% (0.46 0.54 0.02) = 10.819% kept HB3 LEU 17 - QG1 VAL 99 7.692% * 6.8491% (0.31 0.50 0.02) = 6.849% kept HD3 LYS+ 32 - QG1 VAL 99 7.692% * 5.0531% (0.40 0.29 0.02) = 5.053% kept HD3 LYS+ 60 - QG1 VAL 99 7.692% * 4.2696% (0.40 0.24 0.02) = 4.270% kept HB3 LEU 9 - QG1 VAL 99 7.692% * 4.1146% (0.13 0.71 0.02) = 4.115% kept HG3 LYS+ 110 - QG1 VAL 99 7.692% * 2.2758% (0.21 0.25 0.02) = 2.276% kept HG2 LYS+ 110 - QG1 VAL 99 7.692% * 2.0806% (0.19 0.25 0.02) = 2.081% kept HG3 LYS+ 60 - QG1 VAL 99 7.692% * 0.4576% (0.52 0.02 0.02) = 0.458% HB ILE 19 - QG1 VAL 99 7.692% * 0.4309% (0.49 0.02 0.02) = 0.431% HB3 LEU 90 - QG1 VAL 99 7.692% * 0.1167% (0.13 0.02 0.02) = 0.117% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3020 (0.74, 1.01, 23.14 ppm): 10 chemical-shift based assignments, quality = 0.598, support = 0.412, residual support = 0.163: QD2 LEU 9 - QG1 VAL 99 10.000% * 49.3577% (0.86 0.36 0.02) = 49.358% kept HG LEU 74 - QG1 VAL 99 10.000% * 20.0926% (0.17 0.72 0.02) = 20.093% kept QG2 ILE 101 - QG1 VAL 99 10.000% * 15.3820% (0.17 0.57 0.90) = 15.382% kept HG3 LYS+ 66 - QG1 VAL 99 10.000% * 3.0551% (0.95 0.02 0.02) = 3.055% kept QD1 LEU 9 - QG1 VAL 99 10.000% * 3.0551% (0.95 0.02 0.02) = 3.055% kept QD1 ILE 68 - QG1 VAL 99 10.000% * 2.7644% (0.86 0.02 0.32) = 2.764% kept HG2 LYS+ 120 - QG1 VAL 99 10.000% * 2.3557% (0.73 0.02 0.02) = 2.356% kept QG2 VAL 40 - QG1 VAL 99 10.000% * 2.1173% (0.65 0.02 0.02) = 2.117% kept HG3 LYS+ 44 - QG1 VAL 99 10.000% * 1.0514% (0.33 0.02 0.02) = 1.051% kept QG2 ILE 48 - QG1 VAL 99 10.000% * 0.7686% (0.24 0.02 0.02) = 0.769% Not enough total support, support cutoff is 0.70 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 (0.72) kept Peak 3024 (0.58, 1.01, 23.13 ppm): 2 chemical-shift based assignments, quality = 0.459, support = 0.676, residual support = 0.847: T QD1 ILE 101 - QG1 VAL 99 50.000% * 89.8579% (0.43 10.00 0.70 0.90) = 89.858% kept QD1 LEU 23 - QG1 VAL 99 50.000% * 10.1421% (0.73 1.00 0.46 0.41) = 10.142% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3069 (4.73, 5.37, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3070 (4.49, 5.37, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3073 (8.58, 5.35, 59.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 5 chemical-shift based assignments, quality = 0.314, support = 2.4, residual support = 14.1: O HN ARG+ 22 - HA PHE 21 20.000% * 55.8572% (0.35 10.0 2.58 9.03) = 55.857% kept O HN PHE 21 - HA PHE 21 20.000% * 41.3800% (0.26 10.0 2.29 21.79) = 41.380% kept HN MET 97 - HA PHE 21 20.000% * 2.1089% (0.44 1.0 0.61 0.61) = 2.109% kept HN THR 96 - HA PHE 21 20.000% * 0.5954% (0.32 1.0 0.24 0.02) = 0.595% HN LEU 17 - HA PHE 21 20.000% * 0.0585% (0.37 1.0 0.02 0.02) = 0.059% Peak 3111 (5.28, 5.27, 56.01 ppm): 1 diagonal assignment: HA PHE 21 - HA PHE 21 (0.19) kept Peak 3121 (0.93, 5.27, 55.83 ppm): 14 chemical-shift based assignments, quality = 0.114, support = 1.45, residual support = 4.5: HG LEU 74 - HA PHE 21 7.143% * 47.4978% (0.10 2.53 3.99) = 47.498% kept HG12 ILE 29 - HA PHE 21 7.143% * 14.3731% (0.13 0.60 9.39) = 14.373% kept QG2 ILE 29 - HA PHE 21 7.143% * 12.6029% (0.11 0.61 9.39) = 12.603% kept QD1 LEU 17 - HA PHE 21 7.143% * 11.7476% (0.16 0.41 0.02) = 11.748% kept HG12 ILE 68 - HA PHE 21 7.143% * 7.7484% (0.11 0.37 0.86) = 7.748% kept QG2 VAL 62 - HA PHE 21 7.143% * 3.7095% (0.13 0.16 0.02) = 3.710% kept QG1 VAL 105 - HA PHE 21 7.143% * 0.5701% (0.16 0.02 0.02) = 0.570% QG2 VAL 99 - HA PHE 21 7.143% * 0.3925% (0.11 0.02 0.02) = 0.392% HD3 LYS+ 120 - HA PHE 21 7.143% * 0.3696% (0.10 0.02 0.02) = 0.370% QG2 VAL 73 - HA PHE 21 7.143% * 0.3696% (0.10 0.02 0.02) = 0.370% HG3 LYS+ 63 - HA PHE 21 7.143% * 0.3465% (0.09 0.02 0.02) = 0.347% QD1 ILE 100 - HA PHE 21 7.143% * 0.0962% (0.03 0.02 0.02) = 0.096% HG13 ILE 68 - HA PHE 21 7.143% * 0.0882% (0.02 0.02 0.86) = 0.088% HG2 LYS+ 78 - HA PHE 21 7.143% * 0.0882% (0.02 0.02 0.02) = 0.088% 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 = 0.644, support = 4.11, residual support = 19.8: O HN ILE 29 - HA ASP- 28 50.000% * 98.3043% (0.65 10.0 4.17 20.11) = 98.304% kept HN LEU 23 - HA ASP- 28 50.000% * 1.6957% (0.29 1.0 0.77 0.02) = 1.696% kept Peak 3148 (5.98, 5.98, 53.57 ppm): 1 diagonal assignment: HA ASP- 28 - HA ASP- 28 (0.84) 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): 4 chemical-shift based assignments, quality = 0.677, support = 3.14, residual support = 28.0: O T HB3 ASP- 28 - HA ASP- 28 25.000% * 91.7775% (0.70 10.0 10.00 3.20 30.13) = 91.778% kept HD3 PRO 52 - HA ASP- 28 25.000% * 8.1064% (0.47 1.0 1.00 2.61 3.83) = 8.106% kept HA1 GLY 58 - HA ASP- 28 25.000% * 0.0677% (0.51 1.0 1.00 0.02 0.02) = 0.068% HG2 GLU- 18 - HA ASP- 28 25.000% * 0.0484% (0.37 1.0 1.00 0.02 0.02) = 0.048% Peak 3166 (2.14, 5.98, 53.56 ppm): 10 chemical-shift based assignments, quality = 0.896, support = 2.97, residual support = 28.6: O T HB2 ASP- 28 - HA ASP- 28 10.000% * 94.0641% (0.93 10.0 10.00 3.00 30.13) = 94.064% kept HD3 PRO 52 - HA ASP- 28 10.000% * 5.5190% (0.42 1.0 1.00 2.61 3.83) = 5.519% kept HB VAL 47 - HA ASP- 28 10.000% * 0.0941% (0.93 1.0 1.00 0.02 0.02) = 0.094% HG3 GLN 102 - HA ASP- 28 10.000% * 0.0930% (0.92 1.0 1.00 0.02 0.02) = 0.093% HB3 LYS+ 78 - HA ASP- 28 10.000% * 0.0793% (0.78 1.0 1.00 0.02 0.02) = 0.079% HB3 GLU- 75 - HA ASP- 28 10.000% * 0.0718% (0.71 1.0 1.00 0.02 0.02) = 0.072% HA1 GLY 58 - HA ASP- 28 10.000% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% HG2 PRO 104 - HA ASP- 28 10.000% * 0.0211% (0.21 1.0 1.00 0.02 0.02) = 0.021% HG3 GLU- 56 - HA ASP- 28 10.000% * 0.0188% (0.19 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 43 - HA ASP- 28 10.000% * 0.0166% (0.16 1.0 1.00 0.02 0.02) = 0.017% Peak 3167 (8.88, 5.57, 52.75 ppm): 3 chemical-shift based assignments, quality = 0.37, support = 3.66, residual support = 17.9: O HN ILE 68 - HA LEU 67 33.333% * 99.7849% (0.37 10.0 3.66 17.92) = 99.785% kept HN ASP- 36 - HA LEU 67 33.333% * 0.1759% (0.65 1.0 0.02 0.02) = 0.176% HN GLN 102 - HA LEU 67 33.333% * 0.0392% (0.15 1.0 0.02 0.02) = 0.039% Peak 3168 (5.57, 5.57, 52.76 ppm): 1 diagonal assignment: HA LEU 67 - HA LEU 67 (0.25) kept Peak 3173 (1.21, 5.56, 52.82 ppm): 3 chemical-shift based assignments, quality = 0.63, support = 3.17, residual support = 18.4: HG LEU 74 - HA LEU 67 33.333% * 64.8973% (0.73 3.64 21.97) = 64.897% kept HB ILE 68 - HA LEU 67 33.333% * 22.9063% (0.30 3.17 17.92) = 22.906% kept HD2 LYS+ 111 - HA LEU 67 33.333% * 12.1965% (0.74 0.67 0.42) = 12.196% kept Peak 3174 (0.91, 5.57, 52.81 ppm): 17 chemical-shift based assignments, quality = 0.575, support = 3.02, residual support = 19.1: HG13 ILE 68 - HA LEU 67 5.882% * 39.2427% (0.68 3.47 17.92) = 39.243% kept QD1 LEU 67 - HA LEU 67 5.882% * 26.9983% (0.65 2.52 23.72) = 26.998% kept HG LEU 74 - HA LEU 67 5.882% * 25.6690% (0.42 3.64 21.97) = 25.669% kept QD1 ILE 100 - HA LEU 67 5.882% * 4.4822% (0.29 0.93 0.02) = 4.482% kept QG2 VAL 73 - HA LEU 67 5.882% * 2.0304% (0.58 0.21 0.02) = 2.030% kept HG2 LYS+ 78 - HA LEU 67 5.882% * 0.2262% (0.68 0.02 0.02) = 0.226% QG2 VAL 87 - HA LEU 67 5.882% * 0.2208% (0.66 0.02 0.02) = 0.221% QG1 VAL 47 - HA LEU 67 5.882% * 0.1998% (0.60 0.02 0.48) = 0.200% HD3 LYS+ 120 - HA LEU 67 5.882% * 0.1915% (0.58 0.02 0.02) = 0.192% QG2 VAL 105 - HA LEU 67 5.882% * 0.1915% (0.58 0.02 0.02) = 0.192% QG2 VAL 99 - HA LEU 67 5.882% * 0.1828% (0.55 0.02 0.02) = 0.183% QG1 VAL 80 - HA LEU 67 5.882% * 0.0983% (0.30 0.02 0.02) = 0.098% QG1 VAL 122 - HA LEU 67 5.882% * 0.0665% (0.20 0.02 0.02) = 0.066% QD1 LEU 17 - HA LEU 67 5.882% * 0.0665% (0.20 0.02 0.02) = 0.066% QG1 VAL 105 - HA LEU 67 5.882% * 0.0596% (0.18 0.02 0.02) = 0.060% QG2 VAL 125 - HA LEU 67 5.882% * 0.0369% (0.11 0.02 0.02) = 0.037% QG2 VAL 47 - HA LEU 67 5.882% * 0.0369% (0.11 0.02 0.48) = 0.037% Peak 3178 (-0.10, 5.28, 51.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3182 (9.54, 5.30, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3183 (8.71, 5.26, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3184 (6.10, 5.31, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3191 (1.59, 5.30, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3192 (1.21, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3193 (0.78, 5.28, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3194 (0.01, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3196 (5.54, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3197 (2.97, 5.32, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3198 (6.87, 5.30, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3199 (4.70, 5.29, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3200 (3.30, 5.32, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3201 (0.89, 5.29, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3202 (8.72, 5.32, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3203 (9.28, 5.30, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3204 (7.82, 5.29, 42.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3216 (8.27, 5.30, 41.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3220 (6.60, 5.30, 39.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3221 (7.72, 5.34, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3222 (6.25, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3229 (1.99, 5.29, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3231 (4.85, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3244 (7.02, 5.34, 34.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3249 (8.28, 5.33, 72.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3250 (4.93, 5.30, 71.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3260 (9.49, 5.29, 29.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3273 (4.73, 5.29, 27.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3274 (9.50, 5.33, 26.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3298 (0.82, 0.82, 21.27 ppm): 2 diagonal assignments: QG1 VAL 94 - QG1 VAL 94 (0.46) kept QG2 VAL 13 - QG2 VAL 13 (0.05) kept Peak 3299 (0.70, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3300 (0.91, 0.91, 20.89 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.65) kept QG2 VAL 105 - QG2 VAL 105 (0.40) kept Peak 3301 (0.84, 0.83, 20.87 ppm): 1 diagonal assignment: QG2 VAL 13 - QG2 VAL 13 (0.72) kept Peak 3302 (1.38, 1.37, 18.84 ppm): 1 diagonal assignment: QB ALA 91 - QB ALA 91 (0.63) kept Peak 3303 (0.86, 0.86, 17.88 ppm): 1 diagonal assignment: QG2 ILE 100 - QG2 ILE 100 (0.72) kept Peak 3304 (2.06, 0.71, 17.86 ppm): 28 chemical-shift based assignments, quality = 0.235, support = 1.93, residual support = 11.7: T HD3 PRO 52 - QG2 ILE 101 3.571% * 54.1348% (0.23 10.00 2.19 15.01) = 54.135% kept T HD3 PRO 52 - HG3 LYS+ 66 3.571% * 30.9873% (0.13 10.00 2.02 11.36) = 30.987% kept HG3 ARG+ 53 - QG2 ILE 101 3.571% * 6.2876% (0.57 1.00 0.94 0.10) = 6.288% kept HB3 GLU- 75 - QG2 ILE 101 3.571% * 5.0849% (0.51 1.00 0.86 0.02) = 5.085% kept HG3 ARG+ 53 - HG3 LYS+ 66 3.571% * 2.2771% (0.33 1.00 0.59 0.02) = 2.277% kept T HB VAL 62 - HG3 LYS+ 66 3.571% * 0.2423% (0.10 10.00 0.02 0.02) = 0.242% T HA1 GLY 58 - HG3 LYS+ 66 3.571% * 0.1166% (0.05 10.00 0.02 0.02) = 0.117% HB3 LYS+ 120 - QG2 ILE 101 3.571% * 0.0996% (0.42 1.00 0.02 0.02) = 0.100% HB2 GLU- 45 - QG2 ILE 101 3.571% * 0.0776% (0.33 1.00 0.02 0.02) = 0.078% HB3 GLU- 10 - QG2 ILE 101 3.571% * 0.0722% (0.31 1.00 0.02 0.02) = 0.072% HB3 GLU- 75 - HG3 LYS+ 66 3.571% * 0.0679% (0.29 1.00 0.02 0.02) = 0.068% HB3 LYS+ 120 - HG3 LYS+ 66 3.571% * 0.0570% (0.24 1.00 0.02 0.02) = 0.057% HD3 LYS+ 110 - QG2 ILE 101 3.571% * 0.0468% (0.20 1.00 0.02 0.02) = 0.047% HG3 PRO 86 - QG2 ILE 101 3.571% * 0.0468% (0.20 1.00 0.02 0.02) = 0.047% HB2 GLU- 45 - HG3 LYS+ 66 3.571% * 0.0444% (0.19 1.00 0.02 0.02) = 0.044% HB VAL 62 - QG2 ILE 101 3.571% * 0.0423% (0.18 1.00 0.02 0.02) = 0.042% HB3 GLU- 10 - HG3 LYS+ 66 3.571% * 0.0413% (0.18 1.00 0.02 0.02) = 0.041% HB2 LYS+ 110 - QG2 ILE 101 3.571% * 0.0381% (0.16 1.00 0.02 0.02) = 0.038% HB2 LEU 43 - QG2 ILE 101 3.571% * 0.0342% (0.15 1.00 0.02 0.02) = 0.034% HB VAL 125 - QG2 ILE 101 3.571% * 0.0305% (0.13 1.00 0.02 0.02) = 0.031% HD3 LYS+ 110 - HG3 LYS+ 66 3.571% * 0.0268% (0.11 1.00 0.02 0.02) = 0.027% HG3 PRO 86 - HG3 LYS+ 66 3.571% * 0.0268% (0.11 1.00 0.02 0.02) = 0.027% HB3 LYS+ 110 - QG2 ILE 101 3.571% * 0.0240% (0.10 1.00 0.02 0.02) = 0.024% HB2 LYS+ 110 - HG3 LYS+ 66 3.571% * 0.0218% (0.09 1.00 0.02 0.02) = 0.022% HA1 GLY 58 - QG2 ILE 101 3.571% * 0.0204% (0.09 1.00 0.02 0.02) = 0.020% HB2 LEU 43 - HG3 LYS+ 66 3.571% * 0.0196% (0.08 1.00 0.02 0.02) = 0.020% HB VAL 125 - HG3 LYS+ 66 3.571% * 0.0175% (0.07 1.00 0.02 0.02) = 0.017% HB3 LYS+ 110 - HG3 LYS+ 66 3.571% * 0.0137% (0.06 1.00 0.02 0.02) = 0.014% Peak 3305 (9.31, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 5.24, residual support = 53.0: HN ILE 29 - QG2 ILE 29 25.000% * 50.3524% (0.92 5.38 57.62) = 50.352% kept HN ILE 29 - HG12 ILE 29 25.000% * 40.5544% (0.67 6.01 57.62) = 40.554% kept HN LEU 23 - QG2 ILE 29 25.000% * 4.6930% (0.53 0.88 7.09) = 4.693% kept HN LEU 23 - HG12 ILE 29 25.000% * 4.4001% (0.38 1.14 7.09) = 4.400% kept Peak 3306 (0.91, 3.93, 56.31 ppm): 17 chemical-shift based assignments, quality = 0.0952, support = 0.673, residual support = 0.281: HG LEU 74 - HA LYS+ 44 5.882% * 37.0314% (0.10 0.89 0.58) = 37.031% kept QD1 LEU 17 - HA LYS+ 44 5.882% * 27.6224% (0.07 0.97 0.22) = 27.622% kept QG2 VAL 73 - HA LYS+ 44 5.882% * 19.1713% (0.15 0.30 0.02) = 19.171% kept HG12 ILE 29 - HA LYS+ 44 5.882% * 3.4471% (0.03 0.32 0.02) = 3.447% kept QG2 VAL 62 - HA LYS+ 44 5.882% * 2.2354% (0.02 0.24 0.02) = 2.235% kept HD3 LYS+ 120 - HA LYS+ 44 5.882% * 1.2789% (0.15 0.02 0.02) = 1.279% kept QG2 VAL 99 - HA LYS+ 44 5.882% * 1.2425% (0.15 0.02 0.02) = 1.243% kept HG2 LYS+ 78 - HA LYS+ 44 5.882% * 1.1572% (0.14 0.02 0.02) = 1.157% kept HG13 ILE 68 - HA LYS+ 44 5.882% * 1.1572% (0.14 0.02 0.02) = 1.157% kept QG2 VAL 87 - HA LYS+ 44 5.882% * 1.1094% (0.13 0.02 0.02) = 1.109% kept QD1 LEU 67 - HA LYS+ 44 5.882% * 1.0588% (0.13 0.02 0.02) = 1.059% kept QG1 VAL 47 - HA LYS+ 44 5.882% * 0.9517% (0.11 0.02 0.02) = 0.952% QG2 VAL 105 - HA LYS+ 44 5.882% * 0.8963% (0.11 0.02 0.02) = 0.896% QG1 VAL 105 - HA LYS+ 44 5.882% * 0.5200% (0.06 0.02 0.02) = 0.520% QD1 ILE 100 - HA LYS+ 44 5.882% * 0.4925% (0.06 0.02 0.02) = 0.493% QG1 VAL 80 - HA LYS+ 44 5.882% * 0.3852% (0.05 0.02 0.02) = 0.385% QG1 VAL 122 - HA LYS+ 44 5.882% * 0.2426% (0.03 0.02 0.02) = 0.243% Not enough quality. Peak unassigned. Peak 3307 (2.37, 3.93, 56.31 ppm): 6 chemical-shift based assignments, quality = 0.0996, support = 1.39, residual support = 1.27: T HD3 PRO 52 - HA LYS+ 44 16.667% * 98.9363% (0.10 10.00 1.40 1.28) = 98.936% kept HA1 GLY 58 - HA LYS+ 44 16.667% * 0.5673% (0.11 1.00 0.08 0.02) = 0.567% HG2 GLU- 18 - HA LYS+ 44 16.667% * 0.2175% (0.16 1.00 0.02 0.02) = 0.217% HB2 CYS 121 - HA LYS+ 44 16.667% * 0.1119% (0.08 1.00 0.02 0.02) = 0.112% HB3 ASP- 28 - HA LYS+ 44 16.667% * 0.1031% (0.07 1.00 0.02 0.02) = 0.103% HG3 GLU- 50 - HA LYS+ 44 16.667% * 0.0639% (0.05 1.00 0.02 0.02) = 0.064% Not enough quality. Peak unassigned. Peak 3308 (4.00, 0.69, 14.32 ppm): 24 chemical-shift based assignments, quality = 0.286, support = 3.64, residual support = 43.8: T HD3 PRO 52 - QD1 ILE 19 4.167% * 64.3893% (0.37 10.00 4.64 55.16) = 64.389% kept T HD3 PRO 52 - HG2 LYS+ 120 4.167% * 17.6785% (0.13 10.00 1.58 9.87) = 17.679% kept T HD3 PRO 52 - QD1 ILE 68 4.167% * 13.1333% (0.08 10.00 2.65 49.85) = 13.133% kept HB THR 95 - QD1 ILE 19 4.167% * 2.9450% (0.51 1.00 0.66 0.31) = 2.945% kept HA LYS+ 44 - QD1 ILE 19 4.167% * 0.5591% (0.61 1.00 0.11 0.02) = 0.559% T HA LYS+ 44 - HG2 LYS+ 120 4.167% * 0.3686% (0.21 10.00 0.02 0.02) = 0.369% T HA LYS+ 44 - QD1 ILE 68 4.167% * 0.2161% (0.12 10.00 0.02 0.02) = 0.216% HB3 HIS+ 5 - QD1 ILE 19 4.167% * 0.1053% (0.61 1.00 0.02 0.02) = 0.105% HB THR 39 - QD1 ILE 19 4.167% * 0.1042% (0.60 1.00 0.02 0.02) = 0.104% HB3 SER 77 - QD1 ILE 19 4.167% * 0.1012% (0.58 1.00 0.02 0.02) = 0.101% HA1 GLY 92 - QD1 ILE 19 4.167% * 0.0888% (0.51 1.00 0.02 0.02) = 0.089% HB3 HIS+ 5 - HG2 LYS+ 120 4.167% * 0.0366% (0.21 1.00 0.02 0.02) = 0.037% HB THR 39 - HG2 LYS+ 120 4.167% * 0.0362% (0.21 1.00 0.02 0.02) = 0.036% HB3 SER 77 - HG2 LYS+ 120 4.167% * 0.0352% (0.20 1.00 0.02 0.02) = 0.035% HB THR 95 - HG2 LYS+ 120 4.167% * 0.0309% (0.18 1.00 0.02 0.02) = 0.031% HA1 GLY 92 - HG2 LYS+ 120 4.167% * 0.0309% (0.18 1.00 0.02 0.02) = 0.031% HB THR 38 - QD1 ILE 19 4.167% * 0.0265% (0.15 1.00 0.02 0.02) = 0.027% HB3 HIS+ 5 - QD1 ILE 68 4.167% * 0.0215% (0.12 1.00 0.02 0.02) = 0.021% HB THR 39 - QD1 ILE 68 4.167% * 0.0213% (0.12 1.00 0.02 0.02) = 0.021% HB3 SER 77 - QD1 ILE 68 4.167% * 0.0206% (0.12 1.00 0.02 0.02) = 0.021% HB THR 95 - QD1 ILE 68 4.167% * 0.0181% (0.10 1.00 0.02 0.02) = 0.018% HA1 GLY 92 - QD1 ILE 68 4.167% * 0.0181% (0.10 1.00 0.02 0.02) = 0.018% HB THR 38 - HG2 LYS+ 120 4.167% * 0.0092% (0.05 1.00 0.02 0.02) = 0.009% HB THR 38 - QD1 ILE 68 4.167% * 0.0054% (0.03 1.00 0.02 0.02) = 0.005% Peak 3309 (0.69, 0.69, 14.32 ppm): 1 diagonal assignment: QD1 ILE 19 - QD1 ILE 19 (0.60) kept Peak 3310 (2.94, 0.80, 12.73 ppm): 8 chemical-shift based assignments, quality = 0.478, support = 1.08, residual support = 5.04: HD3 PRO 52 - QD1 ILE 100 12.500% * 48.2881% (0.37 1.72 10.33) = 48.288% kept HD3 PRO 52 - HG3 LYS+ 111 12.500% * 31.6065% (0.70 0.59 0.15) = 31.607% kept HA1 GLY 58 - HG3 LYS+ 111 12.500% * 13.8819% (0.45 0.40 0.02) = 13.882% kept HE3 LYS+ 60 - HG3 LYS+ 111 12.500% * 4.3388% (0.44 0.13 0.02) = 4.339% kept HG3 MET 97 - HG3 LYS+ 111 12.500% * 0.7682% (0.50 0.02 0.02) = 0.768% HG3 MET 97 - QD1 ILE 100 12.500% * 0.4022% (0.26 0.02 0.02) = 0.402% HA1 GLY 58 - QD1 ILE 100 12.500% * 0.3593% (0.23 0.02 0.02) = 0.359% HE3 LYS+ 60 - QD1 ILE 100 12.500% * 0.3551% (0.23 0.02 0.02) = 0.355% 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): 9 chemical-shift based assignments, quality = 0.254, support = 2.43, residual support = 18.0: O HG3 PRO 104 - HD2 PRO 104 11.111% * 63.7576% (0.33 10.0 1.00 1.21 1.63) = 63.758% kept T HD3 PRO 52 - HD2 PRO 104 11.111% * 35.8254% (0.11 1.0 10.00 4.63 47.43) = 35.825% kept HB3 GLU- 109 - HD2 PRO 104 11.111% * 0.0815% (0.26 1.0 1.00 0.02 0.02) = 0.082% HB VAL 122 - HD2 PRO 104 11.111% * 0.0775% (0.25 1.0 1.00 0.02 0.02) = 0.077% HB VAL 13 - HD2 PRO 104 11.111% * 0.0690% (0.22 1.0 1.00 0.02 0.02) = 0.069% HG3 PRO 116 - HD2 PRO 104 11.111% * 0.0647% (0.20 1.0 1.00 0.02 0.02) = 0.065% HB2 LYS+ 108 - HD2 PRO 104 11.111% * 0.0647% (0.20 1.0 1.00 0.02 0.02) = 0.065% HG3 PRO 31 - HD2 PRO 104 11.111% * 0.0329% (0.10 1.0 1.00 0.02 0.02) = 0.033% HB3 LYS+ 55 - HD2 PRO 104 11.111% * 0.0266% (0.08 1.0 1.00 0.02 0.02) = 0.027% 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): 3 chemical-shift based assignments, quality = 0.72, support = 1.51, residual support = 21.0: T QD2 LEU 74 - HB3 LEU 67 33.333% * 89.4838% (0.72 10.00 1.55 21.97) = 89.484% kept QG2 ILE 68 - HB3 LEU 67 33.333% * 7.6362% (0.75 1.00 1.28 17.92) = 7.636% kept QD2 LEU 43 - HB3 LEU 67 33.333% * 2.8799% (0.57 1.00 0.63 0.37) = 2.880% kept Peak 3324 (0.46, 1.21, 46.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3325 (5.58, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3326 (5.58, 1.47, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3327 (1.39, 2.13, 45.41 ppm): 10 chemical-shift based assignments, quality = 0.313, support = 1.74, residual support = 3.41: HB2 LYS+ 20 - HB2 ASP- 28 10.000% * 39.2629% (0.36 2.05 3.74) = 39.263% kept HB3 LYS+ 20 - HB2 ASP- 28 10.000% * 26.9666% (0.25 2.08 3.74) = 26.967% kept HD3 LYS+ 20 - HB2 ASP- 28 10.000% * 23.9042% (0.36 1.25 3.74) = 23.904% kept HG LEU 74 - HB2 ASP- 28 10.000% * 8.5755% (0.19 0.87 0.46) = 8.576% kept HB2 LYS+ 120 - HB2 ASP- 28 10.000% * 0.3709% (0.35 0.02 0.02) = 0.371% QG2 THR 39 - HB2 ASP- 28 10.000% * 0.3571% (0.34 0.02 0.02) = 0.357% QB ALA 42 - HB2 ASP- 28 10.000% * 0.1758% (0.17 0.02 0.02) = 0.176% QB ALA 37 - HB2 ASP- 28 10.000% * 0.1458% (0.14 0.02 0.02) = 0.146% QG2 THR 38 - HB2 ASP- 28 10.000% * 0.1458% (0.14 0.02 0.02) = 0.146% QB ALA 91 - HB2 ASP- 28 10.000% * 0.0952% (0.09 0.02 0.02) = 0.095% Peak 3328 (1.02, 2.13, 45.41 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 1.22, residual support = 1.61: HG2 LYS+ 20 - HB2 ASP- 28 25.000% * 37.1793% (0.23 2.03 3.74) = 37.179% kept HG LEU 74 - HB2 ASP- 28 25.000% * 24.5938% (0.35 0.87 0.46) = 24.594% kept HG13 ILE 100 - HB2 ASP- 28 25.000% * 20.8984% (0.40 0.66 0.27) = 20.898% kept QG1 VAL 99 - HB2 ASP- 28 25.000% * 17.3286% (0.34 0.64 0.29) = 17.329% kept Peak 3329 (1.39, 2.38, 45.41 ppm): 10 chemical-shift based assignments, quality = 0.312, support = 1.69, residual support = 3.43: HB2 LYS+ 20 - HB3 ASP- 28 10.000% * 40.0134% (0.36 2.00 3.74) = 40.013% kept HB3 LYS+ 20 - HB3 ASP- 28 10.000% * 27.1885% (0.25 2.01 3.74) = 27.188% kept HD3 LYS+ 20 - HB3 ASP- 28 10.000% * 23.5489% (0.36 1.18 3.74) = 23.549% kept HG LEU 74 - HB3 ASP- 28 10.000% * 7.9055% (0.19 0.77 0.46) = 7.906% kept HB2 LYS+ 120 - HB3 ASP- 28 10.000% * 0.3861% (0.35 0.02 0.02) = 0.386% QG2 THR 39 - HB3 ASP- 28 10.000% * 0.3718% (0.34 0.02 0.02) = 0.372% QB ALA 42 - HB3 ASP- 28 10.000% * 0.1830% (0.17 0.02 0.02) = 0.183% QB ALA 37 - HB3 ASP- 28 10.000% * 0.1518% (0.14 0.02 0.02) = 0.152% QG2 THR 38 - HB3 ASP- 28 10.000% * 0.1518% (0.14 0.02 0.02) = 0.152% QB ALA 91 - HB3 ASP- 28 10.000% * 0.0991% (0.09 0.02 0.02) = 0.099% Peak 3330 (1.02, 2.38, 45.41 ppm): 4 chemical-shift based assignments, quality = 0.283, support = 1.12, residual support = 1.36: HG2 LYS+ 20 - HB3 ASP- 28 25.000% * 29.7677% (0.14 2.11 3.74) = 29.768% kept HG LEU 74 - HB3 ASP- 28 25.000% * 28.2815% (0.36 0.77 0.46) = 28.282% kept HG13 ILE 100 - HB3 ASP- 28 25.000% * 25.3727% (0.40 0.63 0.27) = 25.373% kept QG1 VAL 99 - HB3 ASP- 28 25.000% * 16.5780% (0.25 0.66 0.29) = 16.578% kept Peak 3331 (0.68, 3.46, 45.57 ppm): 9 chemical-shift based assignments, quality = 0.51, support = 1.39, residual support = 1.23: HG12 ILE 19 - HA1 GLY 71 11.111% * 43.2334% (0.54 1.97 1.75) = 43.233% kept QG1 VAL 62 - HA1 GLY 71 11.111% * 19.6059% (0.42 1.16 0.56) = 19.606% kept QG2 VAL 94 - HA1 GLY 71 11.111% * 18.8735% (0.54 0.87 0.30) = 18.873% kept QD1 ILE 19 - HA1 GLY 71 11.111% * 17.4577% (0.52 0.83 1.75) = 17.458% kept HG LEU 67 - HA1 GLY 71 11.111% * 0.2326% (0.29 0.02 0.02) = 0.233% HB2 LEU 9 - HA1 GLY 71 11.111% * 0.2152% (0.27 0.02 0.02) = 0.215% HG2 PRO 59 - HA1 GLY 71 11.111% * 0.2152% (0.27 0.02 0.02) = 0.215% QG2 ILE 101 - HA1 GLY 71 11.111% * 0.0984% (0.12 0.02 0.02) = 0.098% QG2 ILE 48 - HA1 GLY 71 11.111% * 0.0682% (0.08 0.02 0.02) = 0.068% Peak 3332 (3.53, 3.53, 45.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3333 (1.60, 1.16, 41.76 ppm): 14 chemical-shift based assignments, quality = 0.0755, support = 3.25, residual support = 36.8: T HD3 PRO 52 - HB ILE 68 7.143% * 69.4444% (0.05 10.00 3.92 49.85) = 69.444% kept HB2 LEU 67 - HB ILE 68 7.143% * 12.2585% (0.05 1.00 3.52 17.92) = 12.258% kept HB3 LEU 17 - HB ILE 68 7.143% * 11.3756% (0.29 1.00 0.56 0.02) = 11.376% kept HB ILE 100 - HB ILE 68 7.143% * 3.3155% (0.06 1.00 0.84 0.97) = 3.315% kept HG LEU 17 - HB ILE 68 7.143% * 1.1437% (0.06 1.00 0.29 0.02) = 1.144% kept HD3 LYS+ 32 - HB ILE 68 7.143% * 0.4359% (0.31 1.00 0.02 0.02) = 0.436% HG12 ILE 101 - HB ILE 68 7.143% * 0.4311% (0.05 1.00 0.12 0.02) = 0.431% HB3 LYS+ 32 - HB ILE 68 7.143% * 0.3772% (0.27 1.00 0.02 0.02) = 0.377% HG3 LYS+ 110 - HB ILE 68 7.143% * 0.3452% (0.24 1.00 0.02 0.02) = 0.345% HG2 LYS+ 110 - HB ILE 68 7.143% * 0.3280% (0.23 1.00 0.02 0.02) = 0.328% HB2 PRO 31 - HB ILE 68 7.143% * 0.1857% (0.13 1.00 0.02 1.08) = 0.186% HG3 LYS+ 78 - HB ILE 68 7.143% * 0.1695% (0.12 1.00 0.02 0.02) = 0.170% HG3 LYS+ 60 - HB ILE 68 7.143% * 0.1006% (0.07 1.00 0.02 0.02) = 0.101% HB ILE 19 - HB ILE 68 7.143% * 0.0894% (0.06 1.00 0.02 0.90) = 0.089% Peak 3334 (0.46, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3335 (-0.04, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3336 (6.90, 1.92, 41.19 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 2.3, residual support = 6.1: QD PHE 21 - HB ILE 29 16.667% * 44.7970% (0.50 3.12 9.39) = 44.797% kept HD22 ASN 15 - HB ILE 29 16.667% * 33.2572% (0.81 1.42 1.42) = 33.257% kept HD22 ASN 15 - HD3 PRO 52 16.667% * 8.9836% (0.15 2.15 5.01) = 8.984% kept QD PHE 21 - HD3 PRO 52 16.667% * 6.9686% (0.09 2.72 13.35) = 6.969% kept HD21 ASN 119 - HB ILE 29 16.667% * 3.5199% (0.33 0.37 0.02) = 3.520% kept HD21 ASN 119 - HD3 PRO 52 16.667% * 2.4736% (0.06 1.45 1.80) = 2.474% kept Peak 3337 (5.29, 2.74, 39.91 ppm): 2 chemical-shift based assignments, quality = 0.0825, support = 2.91, residual support = 13.3: HA PHE 21 - HD3 PRO 52 50.000% * 99.6200% (0.08 2.92 13.35) = 99.620% kept HA PHE 21 - HB3 ASN 15 50.000% * 0.3800% (0.05 0.02 0.12) = 0.380% Peak 3338 (5.29, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3339 (7.43, 2.28, 37.56 ppm): 6 chemical-shift based assignments, quality = 0.515, support = 5.78, residual support = 195.7: HE21 GLN 16 - HD3 PRO 52 16.667% * 74.8757% (0.53 7.09 258.54) = 74.876% kept HN THR 61 - HD3 PRO 52 16.667% * 21.6845% (0.51 2.12 9.87) = 21.684% kept HE21 GLN 16 - HG3 GLU- 64 16.667% * 2.6694% (0.31 0.44 0.02) = 2.669% kept HN GLU- 64 - HD3 PRO 52 16.667% * 0.6307% (0.09 0.34 0.19) = 0.631% HN THR 61 - HG3 GLU- 64 16.667% * 0.1182% (0.30 0.02 0.02) = 0.118% HN GLU- 64 - HG3 GLU- 64 16.667% * 0.0215% (0.05 0.02 0.02) = 0.021% Peak 3340 (7.42, 2.02, 31.82 ppm): 3 chemical-shift based assignments, quality = 0.174, support = 5.96, residual support = 202.9: HE21 GLN 16 - HD3 PRO 52 33.333% * 77.6659% (0.18 7.09 258.54) = 77.666% kept HN THR 61 - HD3 PRO 52 33.333% * 21.5029% (0.16 2.12 9.87) = 21.503% kept HN GLU- 64 - HD3 PRO 52 33.333% * 0.8312% (0.04 0.34 0.19) = 0.831% Peak 3341 (8.09, 1.96, 31.75 ppm): 9 chemical-shift based assignments, quality = 0.0695, support = 2.19, residual support = 103.7: HE22 GLN 16 - HD3 PRO 52 11.111% * 39.5968% (0.06 3.97 258.54) = 39.597% kept HN CYS 121 - HD3 PRO 52 11.111% * 14.3292% (0.11 0.81 0.15) = 14.329% kept HN SER 88 - HD3 PRO 52 11.111% * 12.0854% (0.05 1.53 5.75) = 12.085% kept HN HIS+ 5 - HD3 PRO 52 11.111% * 9.7185% (0.06 0.92 0.10) = 9.718% kept HN GLY 26 - HD3 PRO 52 11.111% * 8.9450% (0.03 1.76 6.69) = 8.945% kept HN HIS+ 3 - HD3 PRO 52 11.111% * 7.8717% (0.09 0.54 0.02) = 7.872% kept HN LYS+ 110 - HD3 PRO 52 11.111% * 6.6690% (0.11 0.36 0.02) = 6.669% kept HN VAL 122 - HD3 PRO 52 11.111% * 0.4944% (0.15 0.02 0.02) = 0.494% HN GLY 2 - HD3 PRO 52 11.111% * 0.2900% (0.09 0.02 0.02) = 0.290% Peak 3342 (4.24, 2.02, 30.22 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 3343 (4.37, 4.36, 72.92 ppm): 14 chemical-shift based assignments, quality = 0.198, support = 1.63, residual support = 10.3: HA LYS+ 60 - HB THR 61 7.143% * 62.0753% (0.27 1.55 11.71) = 62.075% kept HD3 PRO 52 - HB THR 61 7.143% * 30.6079% (0.09 2.20 9.87) = 30.608% kept HA VAL 73 - HB THR 61 7.143% * 0.8087% (0.28 0.02 0.02) = 0.809% HA THR 38 - HB THR 61 7.143% * 0.8079% (0.27 0.02 0.02) = 0.808% HA ALA 37 - HB THR 61 7.143% * 0.7814% (0.27 0.02 0.02) = 0.781% HA ASN 57 - HB THR 61 7.143% * 0.7660% (0.26 0.02 0.02) = 0.766% HB3 HIS+ 4 - HB THR 61 7.143% * 0.7475% (0.25 0.02 0.02) = 0.747% HA2 GLY 26 - HB THR 61 7.143% * 0.6763% (0.23 0.02 0.02) = 0.676% HA TRP 51 - HB THR 61 7.143% * 0.6188% (0.21 0.02 0.02) = 0.619% HA LYS+ 117 - HB THR 61 7.143% * 0.5880% (0.20 0.02 0.02) = 0.588% HA MET 1 - HB THR 61 7.143% * 0.4911% (0.17 0.02 0.02) = 0.491% HA1 GLY 26 - HB THR 61 7.143% * 0.3941% (0.13 0.02 0.02) = 0.394% HA SER 88 - HB THR 61 7.143% * 0.3329% (0.11 0.02 0.02) = 0.333% HA HIS+ 3 - HB THR 61 7.143% * 0.3039% (0.10 0.02 0.02) = 0.304% Peak 3344 (4.72, 4.36, 72.92 ppm): 5 chemical-shift based assignments, quality = 0.0462, support = 2.17, residual support = 9.73: T HD3 PRO 52 - HB THR 61 20.000% * 98.5867% (0.05 10.00 2.20 9.87) = 98.587% kept HA2 GLY 30 - HB THR 61 20.000% * 0.5786% (0.27 1.00 0.02 0.02) = 0.579% HA PRO 31 - HB THR 61 20.000% * 0.5353% (0.25 1.00 0.02 0.02) = 0.535% HA HIS+ 7 - HB THR 61 20.000% * 0.1978% (0.09 1.00 0.02 0.02) = 0.198% HA GLN 16 - HB THR 61 20.000% * 0.1016% (0.05 1.00 0.02 0.56) = 0.102% Peak 3345 (8.77, 4.36, 72.92 ppm): 4 chemical-shift based assignments, quality = 0.19, support = 2.83, residual support = 9.35: HN VAL 62 - HB THR 61 25.000% * 91.8633% (0.19 3.07 10.18) = 91.863% kept HN PHE 34 - HB THR 61 25.000% * 6.9441% (0.24 0.18 0.02) = 6.944% kept HN THR 95 - HB THR 61 25.000% * 0.6986% (0.22 0.02 0.02) = 0.699% HN SER 69 - HB THR 61 25.000% * 0.4940% (0.16 0.02 0.02) = 0.494% Peak 3346 (1.46, 0.39, 29.23 ppm): 14 chemical-shift based assignments, quality = 0.52, support = 1.48, residual support = 4.84: HB3 LEU 67 - HG12 ILE 48 7.143% * 36.1374% (0.79 1.45 6.05) = 36.137% kept HB3 LEU 67 - HG13 ILE 48 7.143% * 31.0786% (0.50 1.97 6.05) = 31.079% kept HG LEU 74 - HG12 ILE 48 7.143% * 11.3965% (0.27 1.33 3.79) = 11.396% kept HG LEU 74 - HG13 ILE 48 7.143% * 9.0302% (0.17 1.66 3.79) = 9.030% kept HB3 LYS+ 60 - HG12 ILE 48 7.143% * 4.1641% (0.32 0.41 0.02) = 4.164% kept QB ALA 70 - HG12 ILE 48 7.143% * 3.1509% (0.26 0.38 0.02) = 3.151% kept HB3 LYS+ 60 - HG13 ILE 48 7.143% * 2.3211% (0.21 0.36 0.02) = 2.321% kept QB ALA 70 - HG13 ILE 48 7.143% * 1.9991% (0.17 0.38 0.02) = 1.999% kept HG LEU 90 - HG12 ILE 48 7.143% * 0.2453% (0.39 0.02 0.02) = 0.245% HG LEU 90 - HG13 ILE 48 7.143% * 0.1556% (0.25 0.02 0.02) = 0.156% HG3 LYS+ 55 - HG12 ILE 48 7.143% * 0.1045% (0.17 0.02 0.02) = 0.104% HD3 LYS+ 113 - HG12 ILE 48 7.143% * 0.0921% (0.15 0.02 0.02) = 0.092% HG3 LYS+ 55 - HG13 ILE 48 7.143% * 0.0663% (0.11 0.02 0.02) = 0.066% HD3 LYS+ 113 - HG13 ILE 48 7.143% * 0.0584% (0.09 0.02 0.02) = 0.058% Peak 3347 (3.04, 3.04, 29.47 ppm): 2 diagonal assignments: HB2 TRP 51 - HB2 TRP 51 (0.57) kept HD3 PRO 52 - HD3 PRO 52 (0.19) kept Peak 3348 (2.15, 3.08, 67.42 ppm): 10 chemical-shift based assignments, quality = 0.375, support = 3.11, residual support = 15.5: O HB VAL 47 - HA VAL 47 10.000% * 63.0469% (0.44 10.0 1.00 3.67 22.18) = 63.047% kept T HD3 PRO 52 - HA VAL 47 10.000% * 35.4569% (0.25 1.0 10.00 2.23 4.29) = 35.457% kept HG3 GLN 102 - HA VAL 47 10.000% * 1.2113% (0.52 1.0 1.00 0.33 0.02) = 1.211% kept HB3 LYS+ 78 - HA VAL 47 10.000% * 0.0786% (0.55 1.0 1.00 0.02 0.02) = 0.079% HB2 ASP- 28 - HA VAL 47 10.000% * 0.0630% (0.44 1.0 1.00 0.02 0.02) = 0.063% HB3 GLU- 75 - HA VAL 47 10.000% * 0.0531% (0.37 1.0 1.00 0.02 0.02) = 0.053% HG2 PRO 104 - HA VAL 47 10.000% * 0.0383% (0.27 1.0 1.00 0.02 0.02) = 0.038% HG3 GLN 16 - HA VAL 47 10.000% * 0.0219% (0.15 1.0 1.00 0.02 6.91) = 0.022% HA1 GLY 58 - HA VAL 47 10.000% * 0.0193% (0.14 1.0 1.00 0.02 0.02) = 0.019% HG2 GLN 102 - HA VAL 47 10.000% * 0.0107% (0.08 1.0 1.00 0.02 0.02) = 0.011% Peak 3349 (0.94, 3.44, 66.58 ppm): 12 chemical-shift based assignments, quality = 0.809, support = 2.14, residual support = 20.0: O QG2 VAL 62 - HA VAL 62 8.333% * 89.4660% (0.82 10.0 2.27 21.87) = 89.466% kept HG3 LYS+ 63 - HA VAL 62 8.333% * 5.6789% (0.68 1.0 1.53 7.14) = 5.679% kept QD1 LEU 17 - HA VAL 62 8.333% * 2.4658% (0.86 1.0 0.53 0.02) = 2.466% kept HG LEU 74 - HA VAL 62 8.333% * 1.8753% (0.60 1.0 0.58 0.21) = 1.875% kept QG1 VAL 105 - HA VAL 62 8.333% * 0.0950% (0.88 1.0 0.02 0.02) = 0.095% HG12 ILE 29 - HA VAL 62 8.333% * 0.0917% (0.84 1.0 0.02 0.02) = 0.092% HG12 ILE 68 - HA VAL 62 8.333% * 0.0841% (0.77 1.0 0.02 0.02) = 0.084% QG2 ILE 29 - HA VAL 62 8.333% * 0.0841% (0.77 1.0 0.02 0.02) = 0.084% QG2 VAL 99 - HA VAL 62 8.333% * 0.0510% (0.47 1.0 0.02 0.02) = 0.051% HD3 LYS+ 120 - HA VAL 62 8.333% * 0.0472% (0.43 1.0 0.02 0.02) = 0.047% QG2 VAL 73 - HA VAL 62 8.333% * 0.0472% (0.43 1.0 0.02 0.02) = 0.047% QD1 ILE 100 - HA VAL 62 8.333% * 0.0137% (0.13 1.0 0.02 0.02) = 0.014% Peak 3350 (0.90, 0.89, 25.09 ppm): 34 chemical-shift based assignments, quality = 0.095, support = 0.672, residual support = 0.406: HG LEU 74 - QD1 LEU 17 2.941% * 24.1794% (0.07 1.86 1.53) = 24.179% kept QG1 VAL 47 - QD1 LEU 17 2.941% * 13.4698% (0.12 0.60 0.12) = 13.470% kept QG1 VAL 80 - QD1 LEU 17 2.941% * 8.4065% (0.11 0.38 0.02) = 8.406% kept QD1 LEU 67 - QD1 LEU 17 2.941% * 7.3850% (0.11 0.35 0.02) = 7.385% kept HG2 LYS+ 78 - QD1 LEU 17 2.941% * 6.3979% (0.10 0.32 0.02) = 6.398% kept HG13 ILE 68 - QD1 LEU 17 2.941% * 5.7606% (0.10 0.29 0.02) = 5.761% kept QG2 VAL 47 - QD1 LEU 17 2.941% * 5.7528% (0.07 0.40 0.12) = 5.753% kept QG2 VAL 105 - QD1 LEU 17 2.941% * 4.5269% (0.12 0.20 0.02) = 4.527% kept HG LEU 74 - QD1 LEU 90 2.941% * 2.6454% (0.16 0.08 0.12) = 2.645% kept QG2 VAL 87 - QD1 LEU 17 2.941% * 2.6080% (0.11 0.13 0.02) = 2.608% kept QG1 VAL 122 - QD1 LEU 17 2.941% * 2.4716% (0.10 0.13 0.02) = 2.472% kept QD1 ILE 100 - QD1 LEU 17 2.941% * 1.9186% (0.07 0.14 0.02) = 1.919% kept QG1 VAL 40 - QD1 LEU 17 2.941% * 1.5979% (0.07 0.12 0.02) = 1.598% kept QG2 VAL 105 - QD1 LEU 90 2.941% * 1.1037% (0.28 0.02 0.02) = 1.104% kept QG1 VAL 47 - QD1 LEU 90 2.941% * 1.0819% (0.28 0.02 0.02) = 1.082% kept QG1 VAL 80 - QD1 LEU 90 2.941% * 1.0557% (0.27 0.02 0.02) = 1.056% kept QD1 LEU 67 - QD1 LEU 90 2.941% * 1.0257% (0.26 0.02 0.02) = 1.026% kept QG2 VAL 87 - QD1 LEU 90 2.941% * 0.9920% (0.26 0.02 0.02) = 0.992% HG2 LYS+ 78 - QD1 LEU 90 2.941% * 0.9553% (0.25 0.02 0.02) = 0.955% HG13 ILE 68 - QD1 LEU 90 2.941% * 0.9553% (0.25 0.02 0.02) = 0.955% QG1 VAL 122 - QD1 LEU 90 2.941% * 0.9158% (0.24 0.02 0.02) = 0.916% QG2 VAL 47 - QD1 LEU 90 2.941% * 0.6937% (0.18 0.02 0.02) = 0.694% QG2 VAL 125 - QD1 LEU 90 2.941% * 0.6937% (0.18 0.02 0.02) = 0.694% QD1 ILE 100 - QD1 LEU 90 2.941% * 0.6703% (0.17 0.02 0.02) = 0.670% QG1 VAL 40 - QD1 LEU 90 2.941% * 0.6475% (0.17 0.02 0.02) = 0.647% QG2 VAL 122 - QD1 LEU 90 2.941% * 0.3530% (0.09 0.02 0.02) = 0.353% HD3 LYS+ 120 - QD1 LEU 90 2.941% * 0.3180% (0.08 0.02 0.02) = 0.318% QG2 VAL 73 - QD1 LEU 90 2.941% * 0.3180% (0.08 0.02 0.02) = 0.318% QG2 VAL 125 - QD1 LEU 17 2.941% * 0.2873% (0.07 0.02 0.02) = 0.287% QG2 VAL 99 - QD1 LEU 90 2.941% * 0.2852% (0.07 0.02 0.02) = 0.285% QG2 VAL 122 - QD1 LEU 17 2.941% * 0.1462% (0.04 0.02 0.02) = 0.146% QG2 VAL 73 - QD1 LEU 17 2.941% * 0.1317% (0.03 0.02 0.11) = 0.132% HD3 LYS+ 120 - QD1 LEU 17 2.941% * 0.1317% (0.03 0.02 0.02) = 0.132% QG2 VAL 99 - QD1 LEU 17 2.941% * 0.1181% (0.03 0.02 0.02) = 0.118% Not enough quality. Peak unassigned. Peak 3351 (0.93, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3352 (4.99, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3353 (8.81, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3354 (8.81, 3.54, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3355 (7.32, 3.43, 65.81 ppm): 16 chemical-shift based assignments, quality = 0.122, support = 3.61, residual support = 35.3: HE21 GLN 16 - HA ILE 48 6.250% * 32.4912% (0.14 1.0 4.41 20.19) = 32.491% kept O HN ILE 48 - HA ILE 48 6.250% * 30.8650% (0.03 10.0 4.96 86.40) = 30.865% kept HN VAL 47 - HA ILE 48 6.250% * 20.6496% (0.14 1.0 2.74 7.14) = 20.650% kept HE21 GLN 16 - HB2 SER 69 6.250% * 10.2731% (0.29 1.0 0.67 5.60) = 10.273% kept HN VAL 47 - HB2 SER 69 6.250% * 1.7143% (0.30 1.0 0.11 0.02) = 1.714% kept QE PHE 34 - HA ILE 48 6.250% * 1.6259% (0.12 1.0 0.26 0.02) = 1.626% kept HZ2 TRP 51 - HA ILE 48 6.250% * 0.4967% (0.12 1.0 0.08 0.02) = 0.497% QD PHE 34 - HB2 SER 69 6.250% * 0.3207% (0.31 1.0 0.02 0.02) = 0.321% HN ARG+ 84 - HB2 SER 69 6.250% * 0.2987% (0.29 1.0 0.02 0.02) = 0.299% HZ2 TRP 51 - HB2 SER 69 6.250% * 0.2591% (0.25 1.0 0.02 0.02) = 0.259% QE PHE 34 - HB2 SER 69 6.250% * 0.2591% (0.25 1.0 0.02 0.02) = 0.259% HZ PHE 34 - HB2 SER 69 6.250% * 0.2591% (0.25 1.0 0.02 0.02) = 0.259% QD PHE 34 - HA ILE 48 6.250% * 0.1546% (0.15 1.0 0.02 0.02) = 0.155% HN ARG+ 84 - HA ILE 48 6.250% * 0.1440% (0.14 1.0 0.02 0.02) = 0.144% HZ PHE 34 - HA ILE 48 6.250% * 0.1249% (0.12 1.0 0.02 0.02) = 0.125% HN ILE 48 - HB2 SER 69 6.250% * 0.0640% (0.06 1.0 0.02 0.22) = 0.064% Peak 3356 (3.43, 3.43, 65.81 ppm): 2 diagonal assignments: HB2 SER 69 - HB2 SER 69 (0.30) kept HA ILE 48 - HA ILE 48 (0.03) kept Peak 3357 (8.75, 3.44, 66.51 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 3.52, residual support = 21.6: O HN VAL 62 - HA VAL 62 20.000% * 98.7713% (0.87 10.0 3.56 21.87) = 98.771% kept HN GLU- 56 - HA VAL 62 20.000% * 1.0582% (0.62 1.0 0.30 0.02) = 1.058% kept HN PHE 34 - HA VAL 62 20.000% * 0.0800% (0.70 1.0 0.02 0.02) = 0.080% HN ILE 101 - HA VAL 62 20.000% * 0.0757% (0.66 1.0 0.02 0.02) = 0.076% HN THR 95 - HA VAL 62 20.000% * 0.0149% (0.13 1.0 0.02 0.02) = 0.015% Peak 3358 (0.56, 1.63, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.603, support = 1.81, residual support = 22.6: O T QD1 ILE 101 - HG12 ILE 101 16.667% * 72.0706% (0.77 10.0 10.00 1.71 24.98) = 72.071% kept O HG13 ILE 101 - HG12 ILE 101 16.667% * 18.1314% (0.19 10.0 1.00 2.70 24.98) = 18.131% kept T QD1 LEU 23 - HG12 ILE 101 16.667% * 6.8322% (0.14 1.0 10.00 1.07 0.33) = 6.832% kept T QD1 LEU 23 - HG3 ARG+ 84 16.667% * 2.5335% (0.08 1.0 10.00 0.68 0.02) = 2.533% kept T QD1 ILE 101 - HG3 ARG+ 84 16.667% * 0.4217% (0.45 1.0 10.00 0.02 0.02) = 0.422% HG13 ILE 101 - HG3 ARG+ 84 16.667% * 0.0106% (0.11 1.0 1.00 0.02 0.02) = 0.011% Peak 3359 (8.01, 3.84, 64.57 ppm): 6 chemical-shift based assignments, quality = 0.14, support = 0.02, residual support = 0.02: HN SER 27 - HB2 SER 85 16.667% * 23.5416% (0.17 0.02 0.02) = 23.542% kept HN LYS+ 111 - HB2 SER 85 16.667% * 23.5416% (0.17 0.02 0.02) = 23.542% kept HE22 GLN 16 - HB2 SER 85 16.667% * 19.2693% (0.14 0.02 0.02) = 19.269% kept HN MET 126 - HB2 SER 85 16.667% * 18.0312% (0.13 0.02 0.02) = 18.031% kept HN ILE 19 - HB2 SER 85 16.667% * 11.4844% (0.08 0.02 0.02) = 11.484% kept HN LEU 43 - HB2 SER 85 16.667% * 4.1320% (0.03 0.02 0.02) = 4.132% kept Not enough support, support cutoff is 0.35 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3362 (0.89, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3363 (2.14, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3364 (3.08, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3365 (3.52, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3366 (6.87, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3367 (7.33, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3368 (7.06, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3369 (7.51, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3370 (0.59, 0.59, 22.78 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.66) kept Peak 3371 (0.94, 0.59, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.614, support = 0.963, residual support = 4.48: QG2 ILE 29 - QD1 LEU 23 9.091% * 38.7118% (0.71 1.27 7.09) = 38.712% kept HG12 ILE 29 - QD1 LEU 23 9.091% * 23.3104% (0.72 0.76 7.09) = 23.310% kept QD1 LEU 17 - QD1 LEU 23 9.091% * 22.9185% (0.58 0.93 0.16) = 22.918% kept QG2 VAL 99 - QD1 LEU 23 9.091% * 8.4851% (0.22 0.89 0.41) = 8.485% kept HG LEU 74 - QD1 LEU 23 9.091% * 3.9048% (0.49 0.18 0.16) = 3.905% kept QG2 VAL 62 - QD1 LEU 23 9.091% * 0.6167% (0.72 0.02 0.02) = 0.617% HG12 ILE 68 - QD1 LEU 23 9.091% * 0.6112% (0.71 0.02 0.02) = 0.611% HG3 LYS+ 63 - QD1 LEU 23 9.091% * 0.5834% (0.68 0.02 0.02) = 0.583% QG1 VAL 105 - QD1 LEU 23 9.091% * 0.5151% (0.60 0.02 0.02) = 0.515% HD3 LYS+ 120 - QD1 LEU 23 9.091% * 0.1715% (0.20 0.02 0.02) = 0.171% QG2 VAL 73 - QD1 LEU 23 9.091% * 0.1715% (0.20 0.02 0.02) = 0.171% Peak 3372 (1.64, 0.59, 22.78 ppm): 14 chemical-shift based assignments, quality = 0.567, support = 2.38, residual support = 31.5: O HG LEU 23 - QD1 LEU 23 7.143% * 83.1295% (0.60 10.0 2.43 33.84) = 83.130% kept HB3 ARG+ 22 - QD1 LEU 23 7.143% * 5.4991% (0.52 1.0 1.52 3.84) = 5.499% kept HD3 PRO 52 - QD1 LEU 23 7.143% * 4.2901% (0.12 1.0 5.11 73.82) = 4.290% kept HG12 ILE 101 - QD1 LEU 23 7.143% * 4.0807% (0.55 1.0 1.07 0.33) = 4.081% kept HG3 ARG+ 84 - QD1 LEU 23 7.143% * 1.3912% (0.30 1.0 0.68 0.02) = 1.391% kept HB ILE 100 - QD1 LEU 23 7.143% * 1.2469% (0.52 1.0 0.35 0.15) = 1.247% kept HD2 LYS+ 120 - QD1 LEU 23 7.143% * 0.0863% (0.62 1.0 0.02 0.02) = 0.086% HB2 LEU 67 - QD1 LEU 23 7.143% * 0.0761% (0.55 1.0 0.02 0.02) = 0.076% HB3 MET 97 - QD1 LEU 23 7.143% * 0.0644% (0.47 1.0 0.02 0.02) = 0.064% HG3 LYS+ 78 - QD1 LEU 23 7.143% * 0.0446% (0.32 1.0 0.02 0.02) = 0.045% HB2 HIS+ 8 - QD1 LEU 23 7.143% * 0.0409% (0.30 1.0 0.02 0.02) = 0.041% HG2 LYS+ 110 - QD1 LEU 23 7.143% * 0.0174% (0.13 1.0 0.02 0.02) = 0.017% HD3 LYS+ 66 - QD1 LEU 23 7.143% * 0.0174% (0.13 1.0 0.02 0.02) = 0.017% HG3 LYS+ 110 - QD1 LEU 23 7.143% * 0.0154% (0.11 1.0 0.02 0.02) = 0.015% Peak 3373 (1.91, 0.59, 22.78 ppm): 14 chemical-shift based assignments, quality = 0.439, support = 2.97, residual support = 32.0: O T HB2 LEU 23 - QD1 LEU 23 7.143% * 48.1368% (0.58 10.0 10.00 2.93 33.84) = 48.137% kept T HB ILE 29 - QD1 LEU 23 7.143% * 31.2745% (0.38 1.0 10.00 1.98 7.09) = 31.275% kept T HD3 PRO 52 - QD1 LEU 23 7.143% * 18.0273% (0.22 1.0 10.00 5.11 73.82) = 18.027% kept HB3 GLN 16 - QD1 LEU 23 7.143% * 1.4762% (0.25 1.0 1.00 1.44 13.83) = 1.476% kept HB3 GLN 102 - QD1 LEU 23 7.143% * 0.7371% (0.71 1.0 1.00 0.25 0.02) = 0.737% HD3 LYS+ 63 - QD1 LEU 23 7.143% * 0.0589% (0.71 1.0 1.00 0.02 0.02) = 0.059% HB3 GLU- 54 - QD1 LEU 23 7.143% * 0.0589% (0.71 1.0 1.00 0.02 0.02) = 0.059% HB3 MET 118 - QD1 LEU 23 7.143% * 0.0539% (0.65 1.0 1.00 0.02 0.02) = 0.054% HB3 GLU- 56 - QD1 LEU 23 7.143% * 0.0502% (0.60 1.0 1.00 0.02 0.02) = 0.050% HB3 PRO 35 - QD1 LEU 23 7.143% * 0.0413% (0.49 1.0 1.00 0.02 0.02) = 0.041% HB3 CYS 123 - QD1 LEU 23 7.143% * 0.0413% (0.49 1.0 1.00 0.02 0.02) = 0.041% HB2 PRO 116 - QD1 LEU 23 7.143% * 0.0167% (0.20 1.0 1.00 0.02 0.53) = 0.017% HB2 GLU- 10 - QD1 LEU 23 7.143% * 0.0134% (0.16 1.0 1.00 0.02 0.02) = 0.013% HG2 PRO 112 - QD1 LEU 23 7.143% * 0.0134% (0.16 1.0 1.00 0.02 0.02) = 0.013% Peak 3374 (2.18, 0.59, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.52, support = 2.45, residual support = 30.1: T HG2 GLN 16 - QD1 LEU 23 8.333% * 40.9876% (0.71 10.00 1.44 13.83) = 40.988% kept T HG3 GLN 16 - QD1 LEU 23 8.333% * 29.0774% (0.47 10.00 1.55 13.83) = 29.077% kept T HD3 PRO 52 - QD1 LEU 23 8.333% * 27.6733% (0.34 10.00 5.11 73.82) = 27.673% kept T HG2 GLN 102 - QD1 LEU 23 8.333% * 0.5032% (0.62 10.00 0.02 0.02) = 0.503% HB2 LYS+ 113 - QD1 LEU 23 8.333% * 0.4515% (0.38 1.00 0.30 0.12) = 0.451% HB2 ASP- 82 - QD1 LEU 23 8.333% * 0.4396% (0.65 1.00 0.17 0.02) = 0.440% T HG2 MET 126 - QD1 LEU 23 8.333% * 0.4212% (0.52 10.00 0.02 0.02) = 0.421% HA1 GLY 58 - QD1 LEU 23 8.333% * 0.3256% (0.22 1.00 0.37 0.02) = 0.326% HB3 PRO 104 - QD1 LEU 23 8.333% * 0.0575% (0.71 1.00 0.02 0.02) = 0.057% HG2 PRO 104 - QD1 LEU 23 8.333% * 0.0238% (0.30 1.00 0.02 0.02) = 0.024% HG3 GLU- 54 - QD1 LEU 23 8.333% * 0.0218% (0.27 1.00 0.02 0.02) = 0.022% HB3 GLU- 75 - QD1 LEU 23 8.333% * 0.0175% (0.22 1.00 0.02 0.02) = 0.018% Peak 3375 (2.76, 0.59, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.624, support = 4.78, residual support = 68.3: T HD3 PRO 52 - QD1 LEU 23 10.000% * 92.5204% (0.63 10.00 5.11 73.82) = 92.520% kept HB3 ASN 15 - QD1 LEU 23 10.000% * 4.2624% (0.60 1.00 0.97 0.67) = 4.262% kept HA1 GLY 58 - QD1 LEU 23 10.000% * 1.8316% (0.67 1.00 0.37 0.02) = 1.832% kept HB3 ASP- 115 - QD1 LEU 23 10.000% * 1.1233% (0.16 1.00 0.96 0.69) = 1.123% kept HB2 HIS+ 5 - QD1 LEU 23 10.000% * 0.0916% (0.62 1.00 0.02 0.02) = 0.092% HE3 LYS+ 20 - QD1 LEU 23 10.000% * 0.0640% (0.44 1.00 0.02 0.02) = 0.064% HB3 PHE 21 - QD1 LEU 23 10.000% * 0.0396% (0.27 1.00 0.02 0.02) = 0.040% HB2 ASN 119 - QD1 LEU 23 10.000% * 0.0263% (0.18 1.00 0.02 0.02) = 0.026% HB3 ASN 57 - QD1 LEU 23 10.000% * 0.0263% (0.18 1.00 0.02 0.02) = 0.026% HB3 ASN 89 - QD1 LEU 23 10.000% * 0.0143% (0.10 1.00 0.02 0.02) = 0.014% Peak 3376 (4.79, 0.59, 22.78 ppm): 7 chemical-shift based assignments, quality = 0.428, support = 1.93, residual support = 14.2: HA ASN 15 - QD1 LEU 23 14.286% * 28.0031% (0.49 1.58 0.67) = 28.003% kept HA PRO 116 - QD1 LEU 23 14.286% * 21.4571% (0.52 1.15 0.53) = 21.457% kept HD3 PRO 52 - QD1 LEU 23 14.286% * 18.5997% (0.10 5.11 73.82) = 18.600% kept HA ASP- 115 - QD1 LEU 23 14.286% * 18.2335% (0.41 1.25 0.69) = 18.233% kept HA LYS+ 113 - QD1 LEU 23 14.286% * 12.6894% (0.66 0.53 0.12) = 12.689% kept HA GLU- 107 - QD1 LEU 23 14.286% * 0.9378% (0.32 0.08 0.02) = 0.938% HA MET 97 - QD1 LEU 23 14.286% * 0.0795% (0.11 0.02 0.02) = 0.079% Peak 3377 (6.72, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.319, support = 3.31, residual support = 17.2: HZ3 TRP 51 - QD1 LEU 23 50.000% * 82.7873% (0.27 3.91 20.74) = 82.787% kept QE TYR 83 - QD1 LEU 23 50.000% * 17.2127% (0.55 0.40 0.33) = 17.213% kept Peak 3378 (7.19, 0.59, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.567, support = 4.03, residual support = 18.3: HH2 TRP 51 - QD1 LEU 23 33.333% * 48.3171% (0.68 4.30 20.74) = 48.317% kept HE21 GLN 16 - QD1 LEU 23 33.333% * 35.2762% (0.50 4.31 13.83) = 35.276% kept HN TRP 51 - QD1 LEU 23 33.333% * 16.4066% (0.38 2.63 20.74) = 16.407% kept Peak 3379 (2.93, 0.59, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 4.85, residual support = 69.9: HD3 PRO 52 - QD1 LEU 23 25.000% * 94.6338% (0.69 5.11 73.82) = 94.634% kept HA1 GLY 58 - QD1 LEU 23 25.000% * 4.6064% (0.46 0.37 0.02) = 4.606% kept HG3 MET 97 - QD1 LEU 23 25.000% * 0.3850% (0.71 0.02 0.02) = 0.385% HE3 LYS+ 60 - QD1 LEU 23 25.000% * 0.3749% (0.70 0.02 0.02) = 0.375% Peak 3380 (7.35, 0.59, 22.78 ppm): 7 chemical-shift based assignments, quality = 0.578, support = 3.71, residual support = 14.3: HE21 GLN 16 - QD1 LEU 23 14.286% * 61.6576% (0.70 4.31 13.83) = 61.658% kept HZ2 TRP 51 - QD1 LEU 23 14.286% * 27.7690% (0.38 3.59 20.74) = 27.769% kept HE ARG+ 53 - QD1 LEU 23 14.286% * 5.7949% (0.38 0.75 0.02) = 5.795% kept QE PHE 34 - QD1 LEU 23 14.286% * 2.3749% (0.38 0.31 0.02) = 2.375% kept HE22 GLN 102 - QD1 LEU 23 14.286% * 2.2037% (0.44 0.25 0.02) = 2.204% kept HZ PHE 34 - QD1 LEU 23 14.286% * 0.1545% (0.38 0.02 0.02) = 0.155% QD PHE 34 - QD1 LEU 23 14.286% * 0.0453% (0.11 0.02 0.02) = 0.045% Peak 3381 (7.51, 0.59, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.622, support = 3.7, residual support = 16.0: HE21 GLN 16 - QD1 LEU 23 33.333% * 66.7056% (0.67 4.31 13.83) = 66.706% kept HE3 TRP 51 - QD1 LEU 23 33.333% * 32.4519% (0.55 2.53 20.74) = 32.452% kept HN ASP- 82 - QD1 LEU 23 33.333% * 0.8425% (0.27 0.13 0.02) = 0.842% Peak 3382 (9.31, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.52, support = 3.06, residual support = 18.5: HN ILE 29 - QD1 LEU 23 50.000% * 57.4896% (0.65 2.65 7.09) = 57.490% kept HN LEU 23 - QD1 LEU 23 50.000% * 42.5104% (0.35 3.61 33.84) = 42.510% 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): 24 chemical-shift based assignments, quality = 0.0748, support = 0.38, residual support = 4.24: T HG LEU 17 - QD2 LEU 90 4.167% * 52.9319% (0.11 10.00 0.29 1.54) = 52.932% kept T HD3 PRO 52 - QD2 LEU 90 4.167% * 38.2437% (0.04 10.00 0.57 8.95) = 38.244% kept HB3 LEU 17 - QG1 VAL 122 4.167% * 2.0402% (0.04 1.00 0.31 0.02) = 2.040% kept HB3 LYS+ 32 - QD2 LEU 90 4.167% * 0.8822% (0.27 1.00 0.02 0.02) = 0.882% HG LEU 17 - QG1 VAL 122 4.167% * 0.7120% (0.03 1.00 0.16 0.02) = 0.712% HB2 PRO 31 - QD2 LEU 90 4.167% * 0.6421% (0.20 1.00 0.02 0.02) = 0.642% HD3 LYS+ 32 - QD2 LEU 90 4.167% * 0.6421% (0.20 1.00 0.02 0.02) = 0.642% HB3 LEU 17 - QD2 LEU 90 4.167% * 0.5363% (0.16 1.00 0.02 1.54) = 0.536% HG3 LYS+ 60 - QD2 LEU 90 4.167% * 0.4304% (0.13 1.00 0.02 0.02) = 0.430% HG3 LYS+ 110 - QD2 LEU 90 4.167% * 0.3964% (0.12 1.00 0.02 0.02) = 0.396% HB ILE 19 - QD2 LEU 90 4.167% * 0.3964% (0.12 1.00 0.02 0.02) = 0.396% HG2 LYS+ 110 - QD2 LEU 90 4.167% * 0.3635% (0.11 1.00 0.02 0.02) = 0.364% T HD3 PRO 52 - QG1 VAL 122 4.167% * 0.3247% (0.01 10.00 0.02 0.02) = 0.325% HD3 LYS+ 60 - QD2 LEU 90 4.167% * 0.3016% (0.09 1.00 0.02 0.02) = 0.302% HB3 LYS+ 32 - QG1 VAL 122 4.167% * 0.2147% (0.07 1.00 0.02 0.02) = 0.215% HD3 LYS+ 32 - QG1 VAL 122 4.167% * 0.1563% (0.05 1.00 0.02 0.02) = 0.156% HB2 PRO 31 - QG1 VAL 122 4.167% * 0.1563% (0.05 1.00 0.02 0.02) = 0.156% HG3 LYS+ 78 - QD2 LEU 90 4.167% * 0.1364% (0.04 1.00 0.02 0.02) = 0.136% HG3 LYS+ 60 - QG1 VAL 122 4.167% * 0.1048% (0.03 1.00 0.02 0.02) = 0.105% HG3 LYS+ 110 - QG1 VAL 122 4.167% * 0.0965% (0.03 1.00 0.02 0.02) = 0.096% HB ILE 19 - QG1 VAL 122 4.167% * 0.0965% (0.03 1.00 0.02 0.02) = 0.096% HG2 LYS+ 110 - QG1 VAL 122 4.167% * 0.0885% (0.03 1.00 0.02 0.02) = 0.088% HD3 LYS+ 60 - QG1 VAL 122 4.167% * 0.0734% (0.02 1.00 0.02 0.02) = 0.073% HG3 LYS+ 78 - QG1 VAL 122 4.167% * 0.0332% (0.01 1.00 0.02 0.02) = 0.033% Peak 3389 (0.85, 0.85, 23.55 ppm): 30 chemical-shift based assignments, quality = 0.181, support = 0.598, residual support = 2.27: O QD1 LEU 90 - QD2 LEU 90 3.333% * 43.8506% (0.14 10.0 1.00 1.00 2.95) = 43.851% kept T HG3 LYS+ 117 - QD2 LEU 90 3.333% * 21.6645% (0.26 1.0 10.00 0.27 0.39) = 21.664% kept T HG2 LYS+ 117 - QD2 LEU 90 3.333% * 18.1888% (0.27 1.0 10.00 0.22 0.39) = 18.189% kept O QG2 VAL 122 - QG1 VAL 122 3.333% * 5.0357% (0.01 10.0 1.00 1.11 15.65) = 5.036% kept T QD2 LEU 17 - QD2 LEU 90 3.333% * 2.5742% (0.04 1.0 10.00 0.20 1.54) = 2.574% kept T QD1 ILE 100 - QD2 LEU 90 3.333% * 1.6632% (0.27 1.0 10.00 0.02 0.02) = 1.663% kept T QG2 VAL 13 - QD2 LEU 90 3.333% * 1.6339% (0.26 1.0 10.00 0.02 0.02) = 1.634% kept T QD1 ILE 29 - QD2 LEU 90 3.333% * 1.1450% (0.18 1.0 10.00 0.02 0.02) = 1.145% kept T QG1 VAL 13 - QD2 LEU 90 3.333% * 0.9437% (0.15 1.0 10.00 0.02 0.02) = 0.944% T HG LEU 74 - QD2 LEU 90 3.333% * 0.6897% (0.11 1.0 10.00 0.02 0.12) = 0.690% T QG1 VAL 94 - QD2 LEU 90 3.333% * 0.5145% (0.08 1.0 10.00 0.02 0.02) = 0.514% T HG2 LYS+ 117 - QG1 VAL 122 3.333% * 0.4048% (0.07 1.0 10.00 0.02 0.02) = 0.405% T HG3 LYS+ 117 - QG1 VAL 122 3.333% * 0.3977% (0.06 1.0 10.00 0.02 0.02) = 0.398% T QD1 LEU 90 - QG1 VAL 122 3.333% * 0.2135% (0.03 1.0 10.00 0.02 0.02) = 0.213% T QG2 ILE 100 - QG1 VAL 122 3.333% * 0.1975% (0.03 1.0 10.00 0.02 0.02) = 0.197% T HG LEU 74 - QG1 VAL 122 3.333% * 0.1679% (0.03 1.0 10.00 0.02 2.84) = 0.168% T HG2 LYS+ 113 - QG1 VAL 122 3.333% * 0.1523% (0.02 1.0 10.00 0.02 0.02) = 0.152% HB ILE 101 - QD2 LEU 90 3.333% * 0.1495% (0.24 1.0 1.00 0.02 0.02) = 0.149% QG2 ILE 100 - QD2 LEU 90 3.333% * 0.0811% (0.13 1.0 1.00 0.02 0.02) = 0.081% HG2 LYS+ 113 - QD2 LEU 90 3.333% * 0.0626% (0.10 1.0 1.00 0.02 0.02) = 0.063% QD1 ILE 100 - QG1 VAL 122 3.333% * 0.0405% (0.07 1.0 1.00 0.02 0.02) = 0.040% QG2 VAL 13 - QG1 VAL 122 3.333% * 0.0398% (0.06 1.0 1.00 0.02 0.02) = 0.040% QG2 VAL 122 - QD2 LEU 90 3.333% * 0.0371% (0.06 1.0 1.00 0.02 0.02) = 0.037% HG3 LYS+ 113 - QD2 LEU 90 3.333% * 0.0371% (0.06 1.0 1.00 0.02 0.02) = 0.037% HB ILE 101 - QG1 VAL 122 3.333% * 0.0364% (0.06 1.0 1.00 0.02 0.02) = 0.036% QD1 ILE 29 - QG1 VAL 122 3.333% * 0.0279% (0.04 1.0 1.00 0.02 0.02) = 0.028% QG1 VAL 13 - QG1 VAL 122 3.333% * 0.0230% (0.04 1.0 1.00 0.02 0.02) = 0.023% QG1 VAL 94 - QG1 VAL 122 3.333% * 0.0125% (0.02 1.0 1.00 0.02 0.02) = 0.013% HG3 LYS+ 113 - QG1 VAL 122 3.333% * 0.0090% (0.01 1.0 1.00 0.02 0.02) = 0.009% QD2 LEU 17 - QG1 VAL 122 3.333% * 0.0063% (0.01 1.0 1.00 0.02 0.02) = 0.006% Not enough quality. Peak unassigned. Peak 3390 (3.81, 0.85, 23.55 ppm): 18 chemical-shift based assignments, quality = 0.21, support = 0.477, residual support = 3.29: HD3 PRO 116 - QD2 LEU 90 5.556% * 42.7273% (0.23 0.59 0.27) = 42.727% kept HD3 PRO 52 - QD2 LEU 90 5.556% * 35.3012% (0.20 0.57 8.95) = 35.301% kept HD3 PRO 112 - QD2 LEU 90 5.556% * 12.2206% (0.22 0.18 0.02) = 12.221% kept HA GLU- 45 - QD2 LEU 90 5.556% * 1.6341% (0.26 0.02 0.02) = 1.634% kept HB3 SER 41 - QD2 LEU 90 5.556% * 1.6089% (0.26 0.02 0.02) = 1.609% kept HA2 GLY 92 - QD2 LEU 90 5.556% * 1.1452% (0.18 0.02 0.42) = 1.145% kept HA ILE 48 - QD2 LEU 90 5.556% * 1.0995% (0.18 0.02 0.02) = 1.099% kept HA VAL 13 - QD2 LEU 90 5.556% * 0.8771% (0.14 0.02 0.02) = 0.877% HA LYS+ 44 - QD2 LEU 90 5.556% * 0.6806% (0.11 0.02 0.02) = 0.681% HA GLU- 45 - QG1 VAL 122 5.556% * 0.3977% (0.06 0.02 0.02) = 0.398% HB3 SER 41 - QG1 VAL 122 5.556% * 0.3916% (0.06 0.02 0.02) = 0.392% HD3 PRO 116 - QG1 VAL 122 5.556% * 0.3520% (0.06 0.02 0.02) = 0.352% HD3 PRO 112 - QG1 VAL 122 5.556% * 0.3389% (0.05 0.02 0.02) = 0.339% HD3 PRO 52 - QG1 VAL 122 5.556% * 0.2997% (0.05 0.02 0.02) = 0.300% HA2 GLY 92 - QG1 VAL 122 5.556% * 0.2787% (0.04 0.02 0.02) = 0.279% HA ILE 48 - QG1 VAL 122 5.556% * 0.2676% (0.04 0.02 0.02) = 0.268% HA VAL 13 - QG1 VAL 122 5.556% * 0.2135% (0.03 0.02 0.02) = 0.213% HA LYS+ 44 - QG1 VAL 122 5.556% * 0.1657% (0.03 0.02 0.02) = 0.166% Peak 3391 (0.58, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.919, support = 3.01, residual support = 33.8: O QD1 LEU 23 - QD2 LEU 23 50.000% * 99.9798% (0.92 10.0 3.01 33.84) = 99.980% kept QD1 ILE 101 - QD2 LEU 23 50.000% * 0.0202% (0.19 1.0 0.02 0.33) = 0.020% Peak 3392 (2.17, 0.29, 23.82 ppm): 12 chemical-shift based assignments, quality = 0.552, support = 4.09, residual support = 54.3: T HD3 PRO 52 - QD2 LEU 23 8.333% * 68.9972% (0.43 10.00 5.23 73.82) = 68.997% kept HG3 GLN 16 - QD2 LEU 23 8.333% * 12.8626% (0.93 1.00 1.75 13.83) = 12.863% kept HG2 GLN 16 - QD2 LEU 23 8.333% * 11.7168% (0.74 1.00 1.98 13.83) = 11.717% kept HG2 GLN 102 - QD2 LEU 23 8.333% * 4.1742% (0.88 1.00 0.60 0.02) = 4.174% kept HB2 ASP- 82 - QD2 LEU 23 8.333% * 1.0850% (0.86 1.00 0.16 0.02) = 1.085% kept HA1 GLY 58 - QD2 LEU 23 8.333% * 0.7599% (0.26 1.00 0.37 0.02) = 0.760% HG2 PRO 104 - QD2 LEU 23 8.333% * 0.1323% (0.83 1.00 0.02 0.02) = 0.132% HB3 PRO 104 - QD2 LEU 23 8.333% * 0.1127% (0.71 1.00 0.02 0.02) = 0.113% HB3 GLU- 75 - QD2 LEU 23 8.333% * 0.0616% (0.39 1.00 0.02 0.02) = 0.062% HB3 LYS+ 78 - QD2 LEU 23 8.333% * 0.0410% (0.26 1.00 0.02 0.02) = 0.041% HG2 MET 126 - QD2 LEU 23 8.333% * 0.0368% (0.23 1.00 0.02 0.02) = 0.037% HG3 GLN 102 - QD2 LEU 23 8.333% * 0.0200% (0.13 1.00 0.02 0.02) = 0.020% Peak 3393 (2.76, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 4.78, residual support = 66.9: T HD3 PRO 52 - QD2 LEU 23 10.000% * 90.6116% (0.82 10.00 5.23 73.82) = 90.612% kept T HB3 ASP- 115 - QD2 LEU 23 10.000% * 4.5131% (0.16 10.00 0.50 0.69) = 4.513% kept HB3 ASN 15 - QD2 LEU 23 10.000% * 2.8672% (0.83 1.00 0.62 0.67) = 2.867% kept HA1 GLY 58 - QD2 LEU 23 10.000% * 1.7573% (0.86 1.00 0.37 0.02) = 1.757% kept HB2 HIS+ 5 - QD2 LEU 23 10.000% * 0.0827% (0.74 1.00 0.02 0.02) = 0.083% HE3 LYS+ 20 - QD2 LEU 23 10.000% * 0.0543% (0.49 1.00 0.02 0.02) = 0.054% HB3 PHE 21 - QD2 LEU 23 10.000% * 0.0319% (0.29 1.00 0.02 0.02) = 0.032% HB2 ASN 119 - QD2 LEU 23 10.000% * 0.0319% (0.29 1.00 0.02 0.02) = 0.032% HB3 ASN 57 - QD2 LEU 23 10.000% * 0.0319% (0.29 1.00 0.02 0.02) = 0.032% HB3 ASN 89 - QD2 LEU 23 10.000% * 0.0181% (0.16 1.00 0.02 0.02) = 0.018% Peak 3394 (2.91, 0.29, 23.82 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 4.96, residual support = 69.8: HD3 PRO 52 - QD2 LEU 23 20.000% * 94.5756% (0.88 5.23 73.82) = 94.576% kept HA1 GLY 58 - QD2 LEU 23 20.000% * 4.7745% (0.63 0.37 0.02) = 4.774% kept HB2 HIS+ 98 - QD2 LEU 23 20.000% * 0.3064% (0.74 0.02 0.02) = 0.306% HE3 LYS+ 60 - QD2 LEU 23 20.000% * 0.1862% (0.45 0.02 0.02) = 0.186% HG3 MET 97 - QD2 LEU 23 20.000% * 0.1573% (0.38 0.02 0.02) = 0.157% Peak 3395 (3.26, 0.29, 23.82 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 5.14, residual support = 71.2: T HD3 PRO 52 - QD2 LEU 23 20.000% * 93.5582% (0.92 10.00 5.23 73.82) = 93.558% kept HA LEU 23 - QD2 LEU 23 20.000% * 6.2984% (0.32 1.00 3.93 33.84) = 6.298% kept HE3 LYS+ 66 - QD2 LEU 23 20.000% * 0.0938% (0.93 1.00 0.02 0.02) = 0.094% HE3 LYS+ 63 - QD2 LEU 23 20.000% * 0.0261% (0.26 1.00 0.02 0.02) = 0.026% HD3 ARG+ 53 - QD2 LEU 23 20.000% * 0.0234% (0.23 1.00 0.02 0.02) = 0.023% Peak 3396 (3.72, 0.29, 23.82 ppm): 5 chemical-shift based assignments, quality = 0.745, support = 5.21, residual support = 73.6: T HD3 PRO 52 - QD2 LEU 23 20.000% * 99.7295% (0.75 10.00 5.23 73.82) = 99.729% kept HA ILE 48 - QD2 LEU 23 20.000% * 0.1214% (0.91 1.00 0.02 0.02) = 0.121% HB2 HIS+ 4 - QD2 LEU 23 20.000% * 0.0900% (0.67 1.00 0.02 0.02) = 0.090% HA LEU 43 - QD2 LEU 23 20.000% * 0.0423% (0.32 1.00 0.02 0.02) = 0.042% HD3 PRO 104 - QD2 LEU 23 20.000% * 0.0168% (0.13 1.00 0.02 0.02) = 0.017% Peak 3397 (3.85, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.652, support = 5.08, residual support = 71.6: T HD3 PRO 52 - QD2 LEU 23 10.000% * 96.9399% (0.66 10.00 5.23 73.82) = 96.940% kept HD3 PRO 116 - QD2 LEU 23 10.000% * 1.2950% (0.21 1.00 0.86 0.53) = 1.295% kept HA VAL 13 - QD2 LEU 23 10.000% * 1.2374% (0.49 1.00 0.35 0.02) = 1.237% kept HD3 PRO 86 - QD2 LEU 23 10.000% * 0.1330% (0.91 1.00 0.02 0.02) = 0.133% HB3 SER 88 - QD2 LEU 23 10.000% * 0.0878% (0.60 1.00 0.02 0.02) = 0.088% HA VAL 87 - QD2 LEU 23 10.000% * 0.0768% (0.53 1.00 0.02 0.02) = 0.077% HA LYS+ 44 - QD2 LEU 23 10.000% * 0.0762% (0.52 1.00 0.02 0.02) = 0.076% HA ILE 48 - QD2 LEU 23 10.000% * 0.0692% (0.47 1.00 0.02 0.02) = 0.069% HA2 GLY 92 - QD2 LEU 23 10.000% * 0.0509% (0.35 1.00 0.02 0.02) = 0.051% HB2 SER 85 - QD2 LEU 23 10.000% * 0.0338% (0.23 1.00 0.02 0.02) = 0.034% Peak 3398 (4.35, 0.29, 23.82 ppm): 13 chemical-shift based assignments, quality = 0.402, support = 3.93, residual support = 54.4: HD3 PRO 52 - QD2 LEU 23 7.692% * 73.6846% (0.33 5.23 73.82) = 73.685% kept HA1 GLY 26 - QD2 LEU 23 7.692% * 14.9319% (0.81 0.44 0.02) = 14.932% kept HA2 GLY 26 - QD2 LEU 23 7.692% * 3.5618% (0.49 0.17 0.02) = 3.562% kept HA LYS+ 117 - QD2 LEU 23 7.692% * 3.0658% (0.60 0.12 0.02) = 3.066% kept HA VAL 73 - QD2 LEU 23 7.692% * 0.7681% (0.91 0.02 0.02) = 0.768% HA HIS+ 3 - QD2 LEU 23 7.692% * 0.7426% (0.88 0.02 0.02) = 0.743% HB THR 61 - QD2 LEU 23 7.692% * 0.7247% (0.86 0.02 0.02) = 0.725% HA VAL 94 - QD2 LEU 23 7.692% * 0.6809% (0.81 0.02 0.02) = 0.681% HA MET 1 - QD2 LEU 23 7.692% * 0.5999% (0.71 0.02 0.02) = 0.600% HA PRO 112 - QD2 LEU 23 7.692% * 0.5837% (0.14 0.10 0.02) = 0.584% HB3 HIS+ 4 - QD2 LEU 23 7.692% * 0.3227% (0.38 0.02 0.02) = 0.323% HA THR 38 - QD2 LEU 23 7.692% * 0.1957% (0.23 0.02 0.02) = 0.196% HA LYS+ 60 - QD2 LEU 23 7.692% * 0.1375% (0.16 0.02 0.02) = 0.137% Peak 3399 (7.33, 0.29, 23.82 ppm): 7 chemical-shift based assignments, quality = 0.882, support = 3.28, residual support = 15.5: HZ2 TRP 51 - QD2 LEU 23 14.286% * 45.0905% (0.93 3.60 20.74) = 45.090% kept HE21 GLN 16 - QD2 LEU 23 14.286% * 44.0949% (0.89 3.68 13.83) = 44.095% kept HZ PHE 34 - QD2 LEU 23 14.286% * 3.8549% (0.93 0.31 0.02) = 3.855% kept HN ARG+ 84 - QD2 LEU 23 14.286% * 3.7475% (0.52 0.53 0.02) = 3.747% kept QD PHE 34 - QD2 LEU 23 14.286% * 2.7992% (0.67 0.31 0.02) = 2.799% kept QE PHE 34 - QD2 LEU 23 14.286% * 0.2508% (0.93 0.02 0.02) = 0.251% HN VAL 47 - QD2 LEU 23 14.286% * 0.1623% (0.60 0.02 0.02) = 0.162% Peak 3400 (7.20, 0.29, 23.82 ppm): 3 chemical-shift based assignments, quality = 0.776, support = 3.62, residual support = 18.5: HH2 TRP 51 - QD2 LEU 23 33.333% * 51.0154% (0.92 4.09 20.74) = 51.015% kept HE21 GLN 16 - QD2 LEU 23 33.333% * 32.1966% (0.64 3.68 13.83) = 32.197% kept HN TRP 51 - QD2 LEU 23 33.333% * 16.7880% (0.60 2.06 20.74) = 16.788% kept Peak 3401 (6.74, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 2.72, residual support = 17.0: HZ3 TRP 51 - QD2 LEU 23 50.000% * 81.8553% (0.88 3.16 20.74) = 81.855% kept QE TYR 83 - QD2 LEU 23 50.000% * 18.1447% (0.88 0.70 0.33) = 18.145% kept Peak 3402 (3.70, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3404 (2.22, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3405 (1.67, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3406 (0.86, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3407 (0.46, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3408 (-0.04, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3409 (2.22, 3.54, 65.47 ppm): 15 chemical-shift based assignments, quality = 0.0734, support = 1.72, residual support = 9.04: T HD3 PRO 52 - HB3 SER 69 6.667% * 98.0616% (0.07 10.00 1.76 9.22) = 98.062% kept HG3 MET 118 - HB3 SER 69 6.667% * 0.2206% (0.15 1.00 0.02 0.02) = 0.221% HB3 PRO 52 - HB3 SER 69 6.667% * 0.2162% (0.14 1.00 0.02 9.22) = 0.216% HG3 GLU- 107 - HB3 SER 69 6.667% * 0.2087% (0.14 1.00 0.02 0.02) = 0.209% HB2 GLU- 50 - HB3 SER 69 6.667% * 0.2036% (0.14 1.00 0.02 0.02) = 0.204% HG3 GLU- 75 - HB3 SER 69 6.667% * 0.1843% (0.12 1.00 0.02 0.02) = 0.184% HG3 GLU- 109 - HB3 SER 69 6.667% * 0.1843% (0.12 1.00 0.02 0.02) = 0.184% HG3 MET 126 - HB3 SER 69 6.667% * 0.1686% (0.11 1.00 0.02 0.02) = 0.169% HG3 GLU- 10 - HB3 SER 69 6.667% * 0.1249% (0.08 1.00 0.02 0.02) = 0.125% HG2 GLU- 56 - HB3 SER 69 6.667% * 0.1161% (0.08 1.00 0.02 0.02) = 0.116% HG3 GLU- 54 - HB3 SER 69 6.667% * 0.0907% (0.06 1.00 0.02 0.02) = 0.091% HA1 GLY 58 - HB3 SER 69 6.667% * 0.0814% (0.05 1.00 0.02 0.02) = 0.081% HB2 LYS+ 113 - HB3 SER 69 6.667% * 0.0613% (0.04 1.00 0.02 0.02) = 0.061% HB VAL 80 - HB3 SER 69 6.667% * 0.0437% (0.03 1.00 0.02 0.02) = 0.044% HG2 MET 126 - HB3 SER 69 6.667% * 0.0340% (0.02 1.00 0.02 0.02) = 0.034% Peak 3410 (1.67, 3.54, 65.47 ppm): 12 chemical-shift based assignments, quality = 0.0259, support = 1.67, residual support = 8.79: T HD3 PRO 52 - HB3 SER 69 8.333% * 95.2697% (0.03 10.00 1.76 9.22) = 95.270% kept HB2 GLU- 18 - HB3 SER 69 8.333% * 0.5909% (0.15 1.00 0.02 0.02) = 0.591% HB3 GLU- 18 - HB3 SER 69 8.333% * 0.5896% (0.15 1.00 0.02 0.02) = 0.590% HG2 LYS+ 66 - HB3 SER 69 8.333% * 0.5589% (0.14 1.00 0.02 0.02) = 0.559% HB3 MET 126 - HB3 SER 69 8.333% * 0.5589% (0.14 1.00 0.02 0.02) = 0.559% HB VAL 99 - HB3 SER 69 8.333% * 0.4935% (0.12 1.00 0.02 0.02) = 0.494% HD3 LYS+ 55 - HB3 SER 69 8.333% * 0.4935% (0.12 1.00 0.02 0.02) = 0.494% HD3 LYS+ 66 - HB3 SER 69 8.333% * 0.4935% (0.12 1.00 0.02 0.02) = 0.494% HB2 HIS+ 8 - HB3 SER 69 8.333% * 0.3109% (0.08 1.00 0.02 0.02) = 0.311% HG3 ARG+ 84 - HB3 SER 69 8.333% * 0.3109% (0.08 1.00 0.02 0.02) = 0.311% HB3 MET 97 - HB3 SER 69 8.333% * 0.1824% (0.05 1.00 0.02 0.02) = 0.182% HB3 ARG+ 22 - HB3 SER 69 8.333% * 0.1473% (0.04 1.00 0.02 0.02) = 0.147% Peak 3411 (0.45, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.147, support = 1.09, residual support = 2.6: QD2 LEU 74 - HB3 SER 69 33.333% * 57.0081% (0.15 1.22 2.23) = 57.008% kept QG2 ILE 68 - HB3 SER 69 33.333% * 42.6421% (0.15 0.92 3.13) = 42.642% kept QD2 LEU 43 - HB3 SER 69 33.333% * 0.3498% (0.06 0.02 0.02) = 0.350% Not enough quality. Peak unassigned. Peak 3412 (-0.03, 3.54, 65.47 ppm): 1 chemical-shift based assignment, quality = 0.0329, support = 0.02, residual support = 2.23: QD1 LEU 74 - HB3 SER 69 100.000% *100.0000% (0.03 0.02 2.23) = 100.000% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 3413 (0.91, 3.43, 65.93 ppm): 17 chemical-shift based assignments, quality = 0.108, support = 1.84, residual support = 4.83: QG1 VAL 47 - HA ILE 48 5.882% * 39.1105% (0.14 1.78 7.14) = 39.111% kept HG LEU 74 - HA ILE 48 5.882% * 38.2155% (0.10 2.47 3.79) = 38.215% kept QG2 VAL 47 - HA ILE 48 5.882% * 8.2386% (0.03 2.03 7.14) = 8.239% kept HG13 ILE 68 - HA ILE 48 5.882% * 5.9075% (0.16 0.24 0.02) = 5.908% kept QD1 LEU 17 - HA ILE 48 5.882% * 3.1280% (0.05 0.43 0.02) = 3.128% kept QG2 VAL 73 - HA ILE 48 5.882% * 1.9163% (0.13 0.09 0.18) = 1.916% kept HG2 LYS+ 78 - HA ILE 48 5.882% * 0.4972% (0.16 0.02 0.02) = 0.497% QG2 VAL 87 - HA ILE 48 5.882% * 0.4852% (0.15 0.02 0.02) = 0.485% QD1 LEU 67 - HA ILE 48 5.882% * 0.4714% (0.15 0.02 6.05) = 0.471% QG2 VAL 105 - HA ILE 48 5.882% * 0.4209% (0.13 0.02 0.02) = 0.421% HD3 LYS+ 120 - HA ILE 48 5.882% * 0.4209% (0.13 0.02 0.02) = 0.421% QG2 VAL 99 - HA ILE 48 5.882% * 0.4017% (0.13 0.02 0.02) = 0.402% QG1 VAL 80 - HA ILE 48 5.882% * 0.2161% (0.07 0.02 0.02) = 0.216% QD1 ILE 100 - HA ILE 48 5.882% * 0.2118% (0.07 0.02 0.02) = 0.212% QG1 VAL 122 - HA ILE 48 5.882% * 0.1461% (0.05 0.02 0.02) = 0.146% QG1 VAL 105 - HA ILE 48 5.882% * 0.1311% (0.04 0.02 0.02) = 0.131% QG2 VAL 125 - HA ILE 48 5.882% * 0.0811% (0.03 0.02 0.02) = 0.081% Peak 3414 (0.39, 3.43, 65.93 ppm): 3 chemical-shift based assignments, quality = 0.149, support = 3.78, residual support = 86.4: T QD1 ILE 48 - HA ILE 48 33.333% * 43.1987% (0.16 1.0 10.00 3.57 86.40) = 43.199% kept O HG12 ILE 48 - HA ILE 48 33.333% * 43.1987% (0.16 10.0 1.00 3.76 86.40) = 43.199% kept O HG13 ILE 48 - HA ILE 48 33.333% * 13.6025% (0.05 10.0 1.00 4.52 86.40) = 13.603% kept Peak 3415 (1.73, 3.43, 65.83 ppm): 12 chemical-shift based assignments, quality = 0.133, support = 5.24, residual support = 73.2: O HB ILE 48 - HA ILE 48 8.333% * 82.8857% (0.14 10.0 6.04 86.40) = 82.886% kept HB2 GLN 16 - HB2 SER 69 8.333% * 5.2524% (0.19 1.0 0.93 5.60) = 5.252% kept HB3 GLU- 50 - HA ILE 48 8.333% * 3.4727% (0.14 1.0 0.84 0.02) = 3.473% kept HD3 PRO 52 - HA ILE 48 8.333% * 2.9500% (0.03 1.0 3.17 18.33) = 2.950% kept HD3 PRO 52 - HB2 SER 69 8.333% * 2.5790% (0.05 1.0 1.68 9.22) = 2.579% kept HB2 GLN 16 - HA ILE 48 8.333% * 2.5170% (0.11 1.0 0.73 20.19) = 2.517% kept HB3 GLU- 50 - HB2 SER 69 8.333% * 0.1371% (0.23 1.0 0.02 0.02) = 0.137% HB ILE 48 - HB2 SER 69 8.333% * 0.1371% (0.23 1.0 0.02 0.22) = 0.137% HB VAL 94 - HB2 SER 69 8.333% * 0.0229% (0.04 1.0 0.02 0.13) = 0.023% HB2 HIS+ 7 - HB2 SER 69 8.333% * 0.0201% (0.03 1.0 0.02 0.02) = 0.020% HB VAL 94 - HA ILE 48 8.333% * 0.0139% (0.02 1.0 0.02 0.02) = 0.014% HB2 HIS+ 7 - HA ILE 48 8.333% * 0.0122% (0.02 1.0 0.02 0.02) = 0.012% Peak 3416 (7.34, 1.13, 24.84 ppm): 7 chemical-shift based assignments, quality = 0.664, support = 2.59, residual support = 10.7: HZ PHE 34 - HG3 LYS+ 32 14.286% * 29.1048% (0.71 3.26 12.58) = 29.105% kept HE21 GLN 16 - HG3 LYS+ 32 14.286% * 23.2523% (0.69 2.69 10.54) = 23.252% kept QE PHE 34 - HG3 LYS+ 32 14.286% * 21.7163% (0.71 2.43 12.58) = 21.716% kept QD PHE 34 - HG3 LYS+ 32 14.286% * 14.6863% (0.46 2.52 12.58) = 14.686% kept HZ2 TRP 51 - HG3 LYS+ 32 14.286% * 10.0742% (0.71 1.13 0.33) = 10.074% kept HN VAL 47 - HG3 LYS+ 32 14.286% * 1.0783% (0.41 0.21 0.02) = 1.078% kept HN ARG+ 84 - HG3 LYS+ 32 14.286% * 0.0878% (0.35 0.02 0.02) = 0.088% Peak 3417 (8.23, 1.13, 24.84 ppm): 13 chemical-shift based assignments, quality = 0.626, support = 0.68, residual support = 1.0: HN SER 49 - HG3 LYS+ 32 7.692% * 49.5976% (0.70 0.95 0.24) = 49.598% kept HN GLY 58 - HG3 LYS+ 32 7.692% * 22.8003% (0.71 0.43 0.11) = 22.800% kept HN LYS+ 81 - HG3 LYS+ 32 7.692% * 12.8026% (0.69 0.25 0.02) = 12.803% kept HN GLN 16 - HG3 LYS+ 32 7.692% * 8.1085% (0.11 0.98 10.54) = 8.108% kept HN ALA 11 - HG3 LYS+ 32 7.692% * 1.3945% (0.24 0.08 0.02) = 1.394% kept HN MET 118 - HG3 LYS+ 32 7.692% * 1.0474% (0.70 0.02 0.02) = 1.047% kept HN LEU 67 - HG3 LYS+ 32 7.692% * 1.0312% (0.69 0.02 0.02) = 1.031% kept HN GLU- 12 - HG3 LYS+ 32 7.692% * 0.9583% (0.64 0.02 0.02) = 0.958% HN VAL 94 - HG3 LYS+ 32 7.692% * 0.5622% (0.38 0.02 0.02) = 0.562% HN VAL 105 - HG3 LYS+ 32 7.692% * 0.5201% (0.35 0.02 0.02) = 0.520% HN THR 106 - HG3 LYS+ 32 7.692% * 0.4791% (0.32 0.02 0.02) = 0.479% HN ASP- 115 - HG3 LYS+ 32 7.692% * 0.4010% (0.27 0.02 0.02) = 0.401% HN GLU- 45 - HG3 LYS+ 32 7.692% * 0.2971% (0.20 0.02 0.02) = 0.297% Peak 3418 (7.97, 1.48, 24.80 ppm): 3 chemical-shift based assignments, quality = 0.191, support = 4.49, residual support = 21.7: HN LYS+ 72 - HG3 LYS+ 72 33.333% * 94.1739% (0.19 4.76 23.05) = 94.174% kept HE22 GLN 16 - HG3 LYS+ 72 33.333% * 5.5000% (0.27 0.20 0.02) = 5.500% kept HN LEU 43 - HG3 LYS+ 72 33.333% * 0.3261% (0.15 0.02 0.02) = 0.326% Peak 3419 (8.14, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3420 (7.60, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3421 (7.07, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3422 (3.17, 0.82, 25.69 ppm): 18 chemical-shift based assignments, quality = 0.964, support = 5.81, residual support = 70.9: T HD3 PRO 52 - QD2 LEU 17 5.556% * 96.1739% (1.00 10.00 6.01 73.75) = 96.174% kept T HD3 PRO 52 - HG3 LYS+ 117 5.556% * 1.8161% (0.04 10.00 0.85 0.02) = 1.816% kept T HD3 PRO 52 - HG2 LYS+ 117 5.556% * 1.7103% (0.06 10.00 0.59 0.02) = 1.710% kept HD3 ARG+ 84 - QD2 LEU 17 5.556% * 0.0943% (0.98 1.00 0.02 0.02) = 0.094% HB3 PHE 34 - QD2 LEU 17 5.556% * 0.0910% (0.95 1.00 0.02 5.39) = 0.091% HD3 PRO 35 - QD2 LEU 17 5.556% * 0.0395% (0.41 1.00 0.02 0.02) = 0.040% HD2 ARG+ 53 - QD2 LEU 17 5.556% * 0.0267% (0.28 1.00 0.02 0.02) = 0.027% HA1 GLY 58 - QD2 LEU 17 5.556% * 0.0198% (0.21 1.00 0.02 0.02) = 0.020% HD3 ARG+ 84 - HG2 LYS+ 117 5.556% * 0.0057% (0.06 1.00 0.02 0.02) = 0.006% HB3 PHE 34 - HG2 LYS+ 117 5.556% * 0.0055% (0.06 1.00 0.02 0.02) = 0.005% HD3 ARG+ 84 - HG3 LYS+ 117 5.556% * 0.0042% (0.04 1.00 0.02 0.02) = 0.004% HB3 PHE 34 - HG3 LYS+ 117 5.556% * 0.0040% (0.04 1.00 0.02 0.02) = 0.004% HD3 PRO 35 - HG2 LYS+ 117 5.556% * 0.0024% (0.02 1.00 0.02 0.02) = 0.002% HD3 PRO 35 - HG3 LYS+ 117 5.556% * 0.0018% (0.02 1.00 0.02 0.02) = 0.002% HD2 ARG+ 53 - HG2 LYS+ 117 5.556% * 0.0016% (0.02 1.00 0.02 0.02) = 0.002% HD2 ARG+ 53 - HG3 LYS+ 117 5.556% * 0.0012% (0.01 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HG2 LYS+ 117 5.556% * 0.0012% (0.01 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HG3 LYS+ 117 5.556% * 0.0009% (0.01 1.00 0.02 0.02) = 0.001% Peak 3423 (3.98, 0.82, 25.69 ppm): 24 chemical-shift based assignments, quality = 0.59, support = 5.77, residual support = 70.5: T HD3 PRO 52 - QD2 LEU 17 4.167% * 95.5778% (0.62 10.00 6.01 73.75) = 95.578% kept T HD3 PRO 52 - HG3 LYS+ 117 4.167% * 1.8049% (0.03 10.00 0.85 0.02) = 1.805% kept T HD3 PRO 52 - HG2 LYS+ 117 4.167% * 1.6997% (0.04 10.00 0.59 0.02) = 1.700% kept HA LYS+ 44 - QD2 LEU 17 4.167% * 0.1550% (1.00 1.00 0.02 0.22) = 0.155% HB3 SER 77 - QD2 LEU 17 4.167% * 0.1547% (1.00 1.00 0.02 0.02) = 0.155% HB THR 95 - QD2 LEU 17 4.167% * 0.1467% (0.95 1.00 0.02 0.02) = 0.147% HA1 GLY 92 - QD2 LEU 17 4.167% * 0.1467% (0.95 1.00 0.02 0.02) = 0.147% HB3 HIS+ 5 - QD2 LEU 17 4.167% * 0.0878% (0.57 1.00 0.02 0.02) = 0.088% HB THR 39 - QD2 LEU 17 4.167% * 0.0816% (0.53 1.00 0.02 0.29) = 0.082% HA ALA 93 - QD2 LEU 17 4.167% * 0.0582% (0.38 1.00 0.02 0.02) = 0.058% HA LYS+ 44 - HG2 LYS+ 117 4.167% * 0.0093% (0.06 1.00 0.02 0.02) = 0.009% HB3 SER 77 - HG2 LYS+ 117 4.167% * 0.0093% (0.06 1.00 0.02 0.02) = 0.009% HB THR 95 - HG2 LYS+ 117 4.167% * 0.0088% (0.06 1.00 0.02 0.02) = 0.009% HA1 GLY 92 - HG2 LYS+ 117 4.167% * 0.0088% (0.06 1.00 0.02 0.02) = 0.009% HA LYS+ 44 - HG3 LYS+ 117 4.167% * 0.0069% (0.04 1.00 0.02 0.02) = 0.007% HB3 SER 77 - HG3 LYS+ 117 4.167% * 0.0069% (0.04 1.00 0.02 0.02) = 0.007% HA1 GLY 92 - HG3 LYS+ 117 4.167% * 0.0065% (0.04 1.00 0.02 0.02) = 0.007% HB THR 95 - HG3 LYS+ 117 4.167% * 0.0065% (0.04 1.00 0.02 0.02) = 0.007% HB3 HIS+ 5 - HG2 LYS+ 117 4.167% * 0.0053% (0.03 1.00 0.02 0.02) = 0.005% HB THR 39 - HG2 LYS+ 117 4.167% * 0.0049% (0.03 1.00 0.02 0.51) = 0.005% HB3 HIS+ 5 - HG3 LYS+ 117 4.167% * 0.0039% (0.03 1.00 0.02 0.02) = 0.004% HB THR 39 - HG3 LYS+ 117 4.167% * 0.0036% (0.02 1.00 0.02 0.51) = 0.004% HA ALA 93 - HG2 LYS+ 117 4.167% * 0.0035% (0.02 1.00 0.02 0.02) = 0.003% HA ALA 93 - HG3 LYS+ 117 4.167% * 0.0026% (0.02 1.00 0.02 0.02) = 0.003% Peak 3424 (4.29, 0.82, 25.69 ppm): 39 chemical-shift based assignments, quality = 0.56, support = 3.45, residual support = 43.1: HD3 PRO 52 - QD2 LEU 17 2.564% * 50.7512% (0.39 6.01 73.75) = 50.751% kept HA LEU 90 - QD2 LEU 17 2.564% * 22.8556% (0.97 1.10 1.54) = 22.856% kept HA VAL 73 - QD2 LEU 17 2.564% * 9.6590% (0.77 0.58 0.11) = 9.659% kept HA PRO 52 - QD2 LEU 17 2.564% * 6.8265% (0.38 0.85 73.75) = 6.827% kept HA ILE 29 - QD2 LEU 17 2.564% * 6.1859% (0.57 0.51 4.32) = 6.186% kept HA ALA 91 - QD2 LEU 17 2.564% * 1.3736% (0.41 0.16 0.11) = 1.374% kept HA PRO 104 - QD2 LEU 17 2.564% * 0.3730% (0.87 0.02 0.02) = 0.373% HA THR 106 - QD2 LEU 17 2.564% * 0.3592% (0.84 0.02 0.02) = 0.359% HD3 PRO 52 - HG3 LYS+ 117 2.564% * 0.3189% (0.02 0.85 0.02) = 0.319% HD3 PRO 52 - HG2 LYS+ 117 2.564% * 0.3003% (0.02 0.59 0.02) = 0.300% HA SER 85 - QD2 LEU 17 2.564% * 0.1614% (0.38 0.02 0.02) = 0.161% HD3 PRO 59 - QD2 LEU 17 2.564% * 0.1614% (0.38 0.02 0.02) = 0.161% HA VAL 65 - QD2 LEU 17 2.564% * 0.1327% (0.31 0.02 0.02) = 0.133% HA PRO 112 - QD2 LEU 17 2.564% * 0.1327% (0.31 0.02 0.02) = 0.133% HA ARG+ 84 - QD2 LEU 17 2.564% * 0.1196% (0.28 0.02 0.02) = 0.120% HA LEU 90 - HG2 LYS+ 117 2.564% * 0.0249% (0.06 0.02 0.39) = 0.025% HA PRO 104 - HG2 LYS+ 117 2.564% * 0.0224% (0.05 0.02 0.02) = 0.022% HA THR 106 - HG2 LYS+ 117 2.564% * 0.0215% (0.05 0.02 0.02) = 0.022% HA VAL 73 - HG2 LYS+ 117 2.564% * 0.0198% (0.05 0.02 0.02) = 0.020% HA LEU 90 - HG3 LYS+ 117 2.564% * 0.0184% (0.04 0.02 0.39) = 0.018% HA PRO 104 - HG3 LYS+ 117 2.564% * 0.0166% (0.04 0.02 0.02) = 0.017% HA THR 106 - HG3 LYS+ 117 2.564% * 0.0160% (0.04 0.02 0.02) = 0.016% HA VAL 73 - HG3 LYS+ 117 2.564% * 0.0147% (0.03 0.02 0.02) = 0.015% HA ILE 29 - HG2 LYS+ 117 2.564% * 0.0146% (0.03 0.02 0.02) = 0.015% HA ILE 29 - HG3 LYS+ 117 2.564% * 0.0108% (0.03 0.02 0.02) = 0.011% HA ALA 91 - HG2 LYS+ 117 2.564% * 0.0106% (0.02 0.02 0.25) = 0.011% HD3 PRO 59 - HG2 LYS+ 117 2.564% * 0.0097% (0.02 0.02 0.02) = 0.010% HA PRO 52 - HG2 LYS+ 117 2.564% * 0.0097% (0.02 0.02 0.02) = 0.010% HA SER 85 - HG2 LYS+ 117 2.564% * 0.0097% (0.02 0.02 0.02) = 0.010% HA VAL 65 - HG2 LYS+ 117 2.564% * 0.0080% (0.02 0.02 0.02) = 0.008% HA PRO 112 - HG2 LYS+ 117 2.564% * 0.0080% (0.02 0.02 0.02) = 0.008% HA ALA 91 - HG3 LYS+ 117 2.564% * 0.0079% (0.02 0.02 0.25) = 0.008% HA SER 85 - HG3 LYS+ 117 2.564% * 0.0072% (0.02 0.02 0.02) = 0.007% HA PRO 52 - HG3 LYS+ 117 2.564% * 0.0072% (0.02 0.02 0.02) = 0.007% HD3 PRO 59 - HG3 LYS+ 117 2.564% * 0.0072% (0.02 0.02 0.02) = 0.007% HA ARG+ 84 - HG2 LYS+ 117 2.564% * 0.0072% (0.02 0.02 0.02) = 0.007% HA VAL 65 - HG3 LYS+ 117 2.564% * 0.0059% (0.01 0.02 0.02) = 0.006% HA PRO 112 - HG3 LYS+ 117 2.564% * 0.0059% (0.01 0.02 0.02) = 0.006% HA ARG+ 84 - HG3 LYS+ 117 2.564% * 0.0053% (0.01 0.02 0.02) = 0.005% Peak 3425 (4.54, 0.82, 25.69 ppm): 24 chemical-shift based assignments, quality = 0.43, support = 5.04, residual support = 60.2: T HD3 PRO 52 - QD2 LEU 17 4.167% * 59.1579% (0.25 10.00 6.01 73.75) = 59.158% kept HA LEU 17 - QD2 LEU 17 4.167% * 36.1955% (0.76 1.00 4.02 45.79) = 36.196% kept HA VAL 73 - QD2 LEU 17 4.167% * 1.7029% (0.25 1.00 0.58 0.11) = 1.703% kept T HD3 PRO 52 - HG3 LYS+ 117 4.167% * 1.1171% (0.01 10.00 0.85 0.02) = 1.117% kept T HD3 PRO 52 - HG2 LYS+ 117 4.167% * 1.0520% (0.02 10.00 0.59 0.02) = 1.052% kept HA GLU- 10 - QD2 LEU 17 4.167% * 0.2308% (0.98 1.00 0.02 0.02) = 0.231% HA LYS+ 78 - QD2 LEU 17 4.167% * 0.2043% (0.87 1.00 0.02 0.02) = 0.204% HA THR 79 - QD2 LEU 17 4.167% * 0.1710% (0.73 1.00 0.02 0.02) = 0.171% HB THR 46 - QD2 LEU 17 4.167% * 0.0363% (0.15 1.00 0.02 0.02) = 0.036% HA LYS+ 55 - QD2 LEU 17 4.167% * 0.0363% (0.15 1.00 0.02 0.02) = 0.036% HA GLU- 10 - HG2 LYS+ 117 4.167% * 0.0138% (0.06 1.00 0.02 0.02) = 0.014% HA LYS+ 78 - HG2 LYS+ 117 4.167% * 0.0123% (0.05 1.00 0.02 0.02) = 0.012% HA LEU 17 - HG2 LYS+ 117 4.167% * 0.0108% (0.05 1.00 0.02 0.02) = 0.011% HA THR 79 - HG2 LYS+ 117 4.167% * 0.0103% (0.04 1.00 0.02 0.02) = 0.010% HA GLU- 10 - HG3 LYS+ 117 4.167% * 0.0103% (0.04 1.00 0.02 0.02) = 0.010% HA LYS+ 78 - HG3 LYS+ 117 4.167% * 0.0091% (0.04 1.00 0.02 0.02) = 0.009% HA LEU 17 - HG3 LYS+ 117 4.167% * 0.0080% (0.03 1.00 0.02 0.02) = 0.008% HA THR 79 - HG3 LYS+ 117 4.167% * 0.0076% (0.03 1.00 0.02 0.02) = 0.008% HA VAL 73 - HG2 LYS+ 117 4.167% * 0.0035% (0.01 1.00 0.02 0.02) = 0.003% HA VAL 73 - HG3 LYS+ 117 4.167% * 0.0026% (0.01 1.00 0.02 0.02) = 0.003% HB THR 46 - HG2 LYS+ 117 4.167% * 0.0022% (0.01 1.00 0.02 0.02) = 0.002% HA LYS+ 55 - HG2 LYS+ 117 4.167% * 0.0022% (0.01 1.00 0.02 0.02) = 0.002% HA LYS+ 55 - HG3 LYS+ 117 4.167% * 0.0016% (0.01 1.00 0.02 0.02) = 0.002% HB THR 46 - HG3 LYS+ 117 4.167% * 0.0016% (0.01 1.00 0.02 0.02) = 0.002% Peak 3426 (1.59, 0.82, 25.69 ppm): 36 chemical-shift based assignments, quality = 0.539, support = 3.93, residual support = 48.9: O HB3 LEU 17 - QD2 LEU 17 2.778% * 60.6190% (0.73 10.0 1.00 3.80 45.79) = 60.619% kept O T HG LEU 17 - QD2 LEU 17 2.778% * 25.7659% (0.31 10.0 10.00 3.35 45.79) = 25.766% kept T HD3 PRO 52 - QD2 LEU 17 2.778% * 12.6846% (0.15 1.0 10.00 6.01 73.75) = 12.685% kept T HD3 PRO 52 - HG3 LYS+ 117 2.778% * 0.2395% (0.01 1.0 10.00 0.85 0.02) = 0.240% T HD3 PRO 52 - HG2 LYS+ 117 2.778% * 0.2256% (0.01 1.0 10.00 0.59 0.02) = 0.226% HB3 LYS+ 32 - QD2 LEU 17 2.778% * 0.0806% (0.97 1.0 1.00 0.02 0.42) = 0.081% HD3 LYS+ 32 - QD2 LEU 17 2.778% * 0.0697% (0.84 1.0 1.00 0.02 0.42) = 0.070% HB2 PRO 31 - QD2 LEU 17 2.778% * 0.0506% (0.61 1.0 1.00 0.02 0.02) = 0.051% HG3 LYS+ 110 - QD2 LEU 17 2.778% * 0.0473% (0.57 1.0 1.00 0.02 0.02) = 0.047% HG2 LYS+ 110 - QD2 LEU 17 2.778% * 0.0439% (0.53 1.0 1.00 0.02 0.02) = 0.044% HG3 LYS+ 60 - QD2 LEU 17 2.778% * 0.0313% (0.38 1.0 1.00 0.02 0.02) = 0.031% HB ILE 19 - QD2 LEU 17 2.778% * 0.0285% (0.34 1.0 1.00 0.02 0.63) = 0.028% HD3 LYS+ 60 - QD2 LEU 17 2.778% * 0.0208% (0.25 1.0 1.00 0.02 0.02) = 0.021% HG3 LYS+ 78 - QD2 LEU 17 2.778% * 0.0186% (0.22 1.0 1.00 0.02 0.02) = 0.019% T HG LEU 17 - HG2 LYS+ 117 2.778% * 0.0155% (0.02 1.0 10.00 0.02 0.02) = 0.015% T HG LEU 17 - HG3 LYS+ 117 2.778% * 0.0115% (0.01 1.0 10.00 0.02 0.02) = 0.011% HB3 LYS+ 32 - HG2 LYS+ 117 2.778% * 0.0048% (0.06 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 32 - HG2 LYS+ 117 2.778% * 0.0042% (0.05 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 17 - HG2 LYS+ 117 2.778% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 32 - HG3 LYS+ 117 2.778% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 32 - HG3 LYS+ 117 2.778% * 0.0031% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB2 PRO 31 - HG2 LYS+ 117 2.778% * 0.0030% (0.04 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 110 - HG2 LYS+ 117 2.778% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 17 - HG3 LYS+ 117 2.778% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG2 LYS+ 110 - HG2 LYS+ 117 2.778% * 0.0026% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB2 PRO 31 - HG3 LYS+ 117 2.778% * 0.0023% (0.03 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 110 - HG3 LYS+ 117 2.778% * 0.0021% (0.03 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 110 - HG3 LYS+ 117 2.778% * 0.0020% (0.02 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 60 - HG2 LYS+ 117 2.778% * 0.0019% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB ILE 19 - HG2 LYS+ 117 2.778% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 60 - HG3 LYS+ 117 2.778% * 0.0014% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB ILE 19 - HG3 LYS+ 117 2.778% * 0.0013% (0.02 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - HG2 LYS+ 117 2.778% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HG2 LYS+ 117 2.778% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - HG3 LYS+ 117 2.778% * 0.0009% (0.01 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HG3 LYS+ 117 2.778% * 0.0008% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 3427 (1.68, 0.82, 25.69 ppm): 30 chemical-shift based assignments, quality = 0.391, support = 4.15, residual support = 49.3: T HD3 PRO 52 - QD2 LEU 17 3.333% * 63.2662% (0.19 10.00 6.01 73.75) = 63.266% kept HB3 GLU- 18 - QD2 LEU 17 3.333% * 14.7235% (0.80 1.00 1.09 8.89) = 14.723% kept HB2 GLU- 18 - QD2 LEU 17 3.333% * 14.5894% (0.76 1.00 1.14 8.89) = 14.589% kept HD3 LYS+ 55 - QD2 LEU 17 3.333% * 2.4058% (0.99 1.00 0.14 0.02) = 2.406% kept HB VAL 99 - QD2 LEU 17 3.333% * 1.8681% (0.99 1.00 0.11 0.02) = 1.868% kept T HD3 PRO 52 - HG3 LYS+ 117 3.333% * 1.1947% (0.01 10.00 0.85 0.02) = 1.195% kept T HD3 PRO 52 - HG2 LYS+ 117 3.333% * 1.1251% (0.01 10.00 0.59 0.02) = 1.125% kept HB3 MET 126 - QD2 LEU 17 3.333% * 0.1902% (0.57 1.00 0.02 0.02) = 0.190% HG2 LYS+ 66 - QD2 LEU 17 3.333% * 0.1902% (0.57 1.00 0.02 0.02) = 0.190% HD3 LYS+ 66 - QD2 LEU 17 3.333% * 0.1381% (0.41 1.00 0.02 0.02) = 0.138% HB2 HIS+ 8 - QD2 LEU 17 3.333% * 0.0588% (0.18 1.00 0.02 0.02) = 0.059% HG3 ARG+ 84 - QD2 LEU 17 3.333% * 0.0588% (0.18 1.00 0.02 0.02) = 0.059% HD3 LYS+ 55 - HG2 LYS+ 117 3.333% * 0.0200% (0.06 1.00 0.02 0.02) = 0.020% HB VAL 99 - HG2 LYS+ 117 3.333% * 0.0200% (0.06 1.00 0.02 0.02) = 0.020% HB3 GLU- 18 - HG2 LYS+ 117 3.333% * 0.0161% (0.05 1.00 0.02 0.02) = 0.016% HB2 GLU- 18 - HG2 LYS+ 117 3.333% * 0.0154% (0.05 1.00 0.02 0.02) = 0.015% HB VAL 99 - HG3 LYS+ 117 3.333% * 0.0148% (0.04 1.00 0.02 0.02) = 0.015% HD3 LYS+ 55 - HG3 LYS+ 117 3.333% * 0.0148% (0.04 1.00 0.02 0.02) = 0.015% HB3 GLU- 18 - HG3 LYS+ 117 3.333% * 0.0120% (0.04 1.00 0.02 0.02) = 0.012% HB2 GLU- 18 - HG3 LYS+ 117 3.333% * 0.0114% (0.03 1.00 0.02 0.02) = 0.011% HB3 MET 126 - HG2 LYS+ 117 3.333% * 0.0114% (0.03 1.00 0.02 0.02) = 0.011% HG2 LYS+ 66 - HG2 LYS+ 117 3.333% * 0.0114% (0.03 1.00 0.02 0.02) = 0.011% HB3 MET 126 - HG3 LYS+ 117 3.333% * 0.0085% (0.03 1.00 0.02 0.02) = 0.008% HG2 LYS+ 66 - HG3 LYS+ 117 3.333% * 0.0085% (0.03 1.00 0.02 0.02) = 0.008% HD3 LYS+ 66 - HG2 LYS+ 117 3.333% * 0.0083% (0.02 1.00 0.02 0.02) = 0.008% HD3 LYS+ 66 - HG3 LYS+ 117 3.333% * 0.0061% (0.02 1.00 0.02 0.02) = 0.006% HB2 HIS+ 8 - HG2 LYS+ 117 3.333% * 0.0035% (0.01 1.00 0.02 0.02) = 0.004% HG3 ARG+ 84 - HG2 LYS+ 117 3.333% * 0.0035% (0.01 1.00 0.02 0.02) = 0.004% HG3 ARG+ 84 - HG3 LYS+ 117 3.333% * 0.0026% (0.01 1.00 0.02 0.02) = 0.003% HB2 HIS+ 8 - HG3 LYS+ 117 3.333% * 0.0026% (0.01 1.00 0.02 0.02) = 0.003% Peak 3428 (1.37, 0.82, 25.69 ppm): 33 chemical-shift based assignments, quality = 0.28, support = 3.93, residual support = 33.3: O HB2 LEU 17 - QD2 LEU 17 3.030% * 72.1376% (0.18 10.0 4.95 45.79) = 72.138% kept HG LEU 74 - QD2 LEU 17 3.030% * 18.6575% (0.51 1.0 1.78 1.53) = 18.658% kept QB ALA 91 - QD2 LEU 17 3.030% * 6.7094% (0.87 1.0 0.38 0.11) = 6.709% kept HB3 LYS+ 20 - QD2 LEU 17 3.030% * 0.4038% (0.98 1.0 0.02 0.02) = 0.404% QG2 THR 39 - QD2 LEU 17 3.030% * 0.3441% (0.84 1.0 0.02 0.29) = 0.344% HB2 LYS+ 120 - QD2 LEU 17 3.030% * 0.3298% (0.80 1.0 0.02 0.02) = 0.330% HB2 LYS+ 20 - QD2 LEU 17 3.030% * 0.3148% (0.76 1.0 0.02 0.02) = 0.315% HG3 ARG+ 22 - QD2 LEU 17 3.030% * 0.2829% (0.69 1.0 0.02 0.02) = 0.283% HG13 ILE 19 - QD2 LEU 17 3.030% * 0.2665% (0.65 1.0 0.02 0.63) = 0.266% HG3 LYS+ 20 - QD2 LEU 17 3.030% * 0.1546% (0.38 1.0 0.02 0.02) = 0.155% HD3 LYS+ 20 - QD2 LEU 17 3.030% * 0.1027% (0.25 1.0 0.02 0.02) = 0.103% HB3 LYS+ 20 - HG2 LYS+ 117 3.030% * 0.0242% (0.06 1.0 0.02 1.55) = 0.024% QB ALA 91 - HG2 LYS+ 117 3.030% * 0.0214% (0.05 1.0 0.02 0.25) = 0.021% QG2 THR 39 - HG2 LYS+ 117 3.030% * 0.0206% (0.05 1.0 0.02 0.51) = 0.021% HB2 LYS+ 120 - HG2 LYS+ 117 3.030% * 0.0198% (0.05 1.0 0.02 0.02) = 0.020% HB2 LYS+ 20 - HG2 LYS+ 117 3.030% * 0.0189% (0.05 1.0 0.02 1.55) = 0.019% HB3 LYS+ 20 - HG3 LYS+ 117 3.030% * 0.0179% (0.04 1.0 0.02 1.55) = 0.018% HG3 ARG+ 22 - HG2 LYS+ 117 3.030% * 0.0170% (0.04 1.0 0.02 0.02) = 0.017% HG13 ILE 19 - HG2 LYS+ 117 3.030% * 0.0160% (0.04 1.0 0.02 0.02) = 0.016% QB ALA 91 - HG3 LYS+ 117 3.030% * 0.0159% (0.04 1.0 0.02 0.25) = 0.016% QG2 THR 39 - HG3 LYS+ 117 3.030% * 0.0153% (0.04 1.0 0.02 0.51) = 0.015% HB2 LYS+ 120 - HG3 LYS+ 117 3.030% * 0.0147% (0.04 1.0 0.02 0.02) = 0.015% HB2 LYS+ 20 - HG3 LYS+ 117 3.030% * 0.0140% (0.03 1.0 0.02 1.55) = 0.014% HG LEU 74 - HG2 LYS+ 117 3.030% * 0.0126% (0.03 1.0 0.02 0.02) = 0.013% HG3 ARG+ 22 - HG3 LYS+ 117 3.030% * 0.0126% (0.03 1.0 0.02 0.02) = 0.013% HG13 ILE 19 - HG3 LYS+ 117 3.030% * 0.0118% (0.03 1.0 0.02 0.02) = 0.012% HG LEU 74 - HG3 LYS+ 117 3.030% * 0.0093% (0.02 1.0 0.02 0.02) = 0.009% HG3 LYS+ 20 - HG2 LYS+ 117 3.030% * 0.0093% (0.02 1.0 0.02 1.55) = 0.009% HG3 LYS+ 20 - HG3 LYS+ 117 3.030% * 0.0069% (0.02 1.0 0.02 1.55) = 0.007% HD3 LYS+ 20 - HG2 LYS+ 117 3.030% * 0.0062% (0.01 1.0 0.02 1.55) = 0.006% HD3 LYS+ 20 - HG3 LYS+ 117 3.030% * 0.0046% (0.01 1.0 0.02 1.55) = 0.005% HB2 LEU 17 - HG2 LYS+ 117 3.030% * 0.0043% (0.01 1.0 0.02 0.02) = 0.004% HB2 LEU 17 - HG3 LYS+ 117 3.030% * 0.0032% (0.01 1.0 0.02 0.02) = 0.003% 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): 12 chemical-shift based assignments, quality = 0.273, support = 4.02, residual support = 42.6: T HD3 PRO 52 - HG3 LYS+ 20 8.333% * 76.5676% (0.28 10.00 4.27 48.41) = 76.568% kept HD3 PRO 52 - QB ALA 103 8.333% * 16.2275% (0.28 1.00 4.29 22.09) = 16.227% kept HD2 PRO 52 - QB ALA 103 8.333% * 3.3828% (0.23 1.00 1.06 22.09) = 3.383% kept HD2 PRO 52 - HG3 LYS+ 20 8.333% * 2.4189% (0.24 1.00 0.75 48.41) = 2.419% kept HA ILE 48 - QB ALA 103 8.333% * 0.5718% (0.34 1.00 0.12 0.02) = 0.572% T HA LYS+ 81 - QB ALA 103 8.333% * 0.4519% (0.17 10.00 0.02 0.85) = 0.452% HA ILE 48 - HG3 LYS+ 20 8.333% * 0.0936% (0.34 1.00 0.02 0.02) = 0.094% HB2 HIS+ 4 - HG3 LYS+ 20 8.333% * 0.0888% (0.32 1.00 0.02 0.02) = 0.089% HB2 HIS+ 4 - QB ALA 103 8.333% * 0.0878% (0.32 1.00 0.02 0.02) = 0.088% HA LYS+ 81 - HG3 LYS+ 20 8.333% * 0.0457% (0.17 1.00 0.02 0.02) = 0.046% HA SER 27 - HG3 LYS+ 20 8.333% * 0.0320% (0.12 1.00 0.02 0.02) = 0.032% HA SER 27 - QB ALA 103 8.333% * 0.0317% (0.12 1.00 0.02 0.02) = 0.032% Peak 3431 (3.70, 1.29, 24.93 ppm): 12 chemical-shift based assignments, quality = 0.507, support = 2.62, residual support = 15.5: T HD3 PRO 52 - HG2 LYS+ 32 8.333% * 83.3514% (0.54 10.00 2.61 15.09) = 83.351% kept HD3 PRO 52 - QB ALA 103 8.333% * 9.1951% (0.28 1.00 4.29 22.09) = 9.195% kept HD2 PRO 52 - HG2 LYS+ 32 8.333% * 2.9532% (0.46 1.00 0.84 15.09) = 2.953% kept HD2 PRO 52 - QB ALA 103 8.333% * 1.9168% (0.24 1.00 1.06 22.09) = 1.917% kept HA ILE 48 - HG2 LYS+ 32 8.333% * 1.7544% (0.66 1.00 0.34 0.23) = 1.754% kept HA ILE 48 - QB ALA 103 8.333% * 0.3240% (0.34 1.00 0.12 0.02) = 0.324% T HA LYS+ 81 - QB ALA 103 8.333% * 0.2560% (0.17 10.00 0.02 0.85) = 0.256% HB2 HIS+ 4 - HG2 LYS+ 32 8.333% * 0.0967% (0.63 1.00 0.02 0.02) = 0.097% HB2 HIS+ 4 - QB ALA 103 8.333% * 0.0498% (0.32 1.00 0.02 0.02) = 0.050% HA LYS+ 81 - HG2 LYS+ 32 8.333% * 0.0498% (0.32 1.00 0.02 0.02) = 0.050% HA SER 27 - HG2 LYS+ 32 8.333% * 0.0349% (0.23 1.00 0.02 0.02) = 0.035% HA SER 27 - QB ALA 103 8.333% * 0.0179% (0.12 1.00 0.02 0.02) = 0.018% Peak 3432 (4.99, 1.77, 25.40 ppm): 4 chemical-shift based assignments, quality = 0.325, support = 0.822, residual support = 1.2: HA ILE 68 - HG2 PRO 31 25.000% * 53.6247% (0.44 0.75 1.08) = 53.625% kept HA PHE 34 - HG2 PRO 31 25.000% * 34.9962% (0.19 1.10 1.76) = 34.996% kept HA PHE 34 - HG2 LYS+ 108 25.000% * 10.0919% (0.18 0.35 0.02) = 10.092% kept HA ILE 68 - HG2 LYS+ 108 25.000% * 1.2871% (0.39 0.02 0.02) = 1.287% kept Peak 3433 (4.99, 1.94, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.452, support = 0.685, residual support = 1.22: HA ILE 68 - HG3 PRO 31 50.000% * 79.6721% (0.51 0.75 1.08) = 79.672% kept HA PHE 34 - HG3 PRO 31 50.000% * 20.3279% (0.23 0.43 1.76) = 20.328% kept Peak 3434 (1.78, 1.94, 25.25 ppm): 18 chemical-shift based assignments, quality = 0.322, support = 2.9, residual support = 12.6: O HG2 PRO 31 - HG3 PRO 31 5.556% * 97.7117% (0.33 10.0 2.96 12.86) = 97.712% kept HD3 PRO 52 - HG3 PRO 31 5.556% * 1.2924% (0.08 1.0 1.12 2.11) = 1.292% kept HB3 PRO 116 - HG3 PRO 31 5.556% * 0.0984% (0.33 1.0 0.02 0.02) = 0.098% HB3 LYS+ 63 - HG3 PRO 31 5.556% * 0.0910% (0.31 1.0 0.02 0.02) = 0.091% HD2 LYS+ 110 - HG3 PRO 31 5.556% * 0.0884% (0.30 1.0 0.02 0.02) = 0.088% HB3 HIS+ 7 - HG3 PRO 31 5.556% * 0.0789% (0.27 1.0 0.02 0.02) = 0.079% HB3 ARG+ 53 - HG3 PRO 31 5.556% * 0.0789% (0.27 1.0 0.02 0.02) = 0.079% HG2 LYS+ 108 - HG3 PRO 31 5.556% * 0.0753% (0.25 1.0 0.02 0.02) = 0.075% HB2 LYS+ 117 - HG3 PRO 31 5.556% * 0.0753% (0.25 1.0 0.02 0.02) = 0.075% HB3 LYS+ 113 - HG3 PRO 31 5.556% * 0.0753% (0.25 1.0 0.02 0.02) = 0.075% HB3 LYS+ 108 - HG3 PRO 31 5.556% * 0.0716% (0.24 1.0 0.02 0.02) = 0.072% HB3 LYS+ 117 - HG3 PRO 31 5.556% * 0.0677% (0.23 1.0 0.02 0.02) = 0.068% HB3 LYS+ 111 - HG3 PRO 31 5.556% * 0.0558% (0.19 1.0 0.02 0.02) = 0.056% HB3 LYS+ 44 - HG3 PRO 31 5.556% * 0.0558% (0.19 1.0 0.02 0.02) = 0.056% HB2 ARG+ 84 - HG3 PRO 31 5.556% * 0.0246% (0.08 1.0 0.02 0.02) = 0.025% HB2 HIS+ 7 - HG3 PRO 31 5.556% * 0.0219% (0.07 1.0 0.02 0.02) = 0.022% HB VAL 94 - HG3 PRO 31 5.556% * 0.0195% (0.07 1.0 0.02 0.02) = 0.020% HB2 GLU- 109 - HG3 PRO 31 5.556% * 0.0173% (0.06 1.0 0.02 0.02) = 0.017% Peak 3435 (2.11, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3436 (3.43, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3437 (4.98, 0.45, 25.58 ppm): 1 chemical-shift based assignment, quality = 0.307, support = 0.873, residual support = 4.53: HA ILE 68 - QD2 LEU 74 100.000% *100.0000% (0.31 0.87 4.53) = 100.000% kept Peak 3438 (4.19, 0.45, 25.58 ppm): 13 chemical-shift based assignments, quality = 0.388, support = 2.68, residual support = 89.8: HD3 PRO 52 - QD2 LEU 74 7.692% * 59.4413% (0.41 3.40 147.26) = 59.441% kept HA VAL 73 - QD2 LEU 74 7.692% * 23.1555% (0.20 2.69 9.64) = 23.155% kept HA ASP- 82 - QD2 LEU 74 7.692% * 11.2403% (0.81 0.33 0.02) = 11.240% kept HA LYS+ 44 - QD2 LEU 74 7.692% * 1.2761% (0.24 0.13 0.58) = 1.276% kept HA ALA 42 - QD2 LEU 74 7.692% * 0.9479% (0.18 0.13 0.02) = 0.948% HB3 SER 49 - QD2 LEU 74 7.692% * 0.8609% (0.22 0.09 0.02) = 0.861% HA GLU- 64 - QD2 LEU 74 7.692% * 0.7584% (0.90 0.02 0.02) = 0.758% HA MET 126 - QD2 LEU 74 7.692% * 0.6801% (0.81 0.02 0.02) = 0.680% HA GLU- 109 - QD2 LEU 74 7.692% * 0.4906% (0.58 0.02 0.02) = 0.491% HB3 HIS+ 14 - QD2 LEU 74 7.692% * 0.4293% (0.51 0.02 0.02) = 0.429% HA ALA 11 - QD2 LEU 74 7.692% * 0.3400% (0.40 0.02 0.02) = 0.340% HA GLU- 12 - QD2 LEU 74 7.692% * 0.2108% (0.25 0.02 0.02) = 0.211% HA LYS+ 110 - QD2 LEU 74 7.692% * 0.1688% (0.20 0.02 0.02) = 0.169% Peak 3439 (3.94, 0.45, 25.58 ppm): 10 chemical-shift based assignments, quality = 0.564, support = 3.1, residual support = 105.6: HD3 PRO 52 - QD2 LEU 74 10.000% * 49.3934% (0.58 3.40 147.26) = 49.393% kept HA LEU 74 - QD2 LEU 74 10.000% * 43.9097% (0.55 3.22 74.76) = 43.910% kept HA LYS+ 44 - QD2 LEU 74 10.000% * 2.6782% (0.85 0.13 0.58) = 2.678% kept HA1 GLY 114 - QD2 LEU 74 10.000% * 1.7526% (0.85 0.08 0.02) = 1.753% kept HA ALA 93 - QD2 LEU 74 10.000% * 0.8761% (0.40 0.09 0.02) = 0.876% HA VAL 122 - QD2 LEU 74 10.000% * 0.3756% (0.75 0.02 2.84) = 0.376% HB3 SER 77 - QD2 LEU 74 10.000% * 0.3696% (0.74 0.02 0.02) = 0.370% HB3 CYS 121 - QD2 LEU 74 10.000% * 0.3265% (0.65 0.02 3.75) = 0.327% HB THR 96 - QD2 LEU 74 10.000% * 0.2366% (0.47 0.02 0.28) = 0.237% HA ILE 48 - QD2 LEU 74 10.000% * 0.0817% (0.16 0.02 3.79) = 0.082% Peak 3440 (2.28, 0.45, 25.58 ppm): 5 chemical-shift based assignments, quality = 0.472, support = 2.92, residual support = 123.0: HD3 PRO 52 - QD2 LEU 74 20.000% * 83.5047% (0.49 3.40 147.26) = 83.505% kept HA1 GLY 58 - QD2 LEU 74 20.000% * 12.6032% (0.42 0.60 0.02) = 12.603% kept HG3 GLU- 64 - QD2 LEU 74 20.000% * 3.2263% (0.25 0.26 0.02) = 3.226% kept HB2 PRO 86 - QD2 LEU 74 20.000% * 0.5085% (0.51 0.02 0.02) = 0.509% HB VAL 80 - QD2 LEU 74 20.000% * 0.1573% (0.16 0.02 0.44) = 0.157% Peak 3441 (7.97, 3.44, 66.51 ppm): 3 chemical-shift based assignments, quality = 0.902, support = 1.71, residual support = 5.83: HE22 GLN 16 - HA VAL 62 33.333% * 84.8668% (0.94 1.94 6.77) = 84.867% kept HN LYS+ 72 - HA VAL 62 33.333% * 14.6601% (0.70 0.45 0.54) = 14.660% kept HN LEU 43 - HA VAL 62 33.333% * 0.4730% (0.51 0.02 0.02) = 0.473% Peak 3442 (7.88, 3.44, 66.51 ppm): 6 chemical-shift based assignments, quality = 0.699, support = 1.93, residual support = 6.59: HE22 GLN 16 - HA VAL 62 16.667% * 80.5127% (0.84 1.94 6.77) = 80.513% kept HE21 GLN 16 - HA VAL 62 16.667% * 16.8462% (0.15 2.20 6.77) = 16.846% kept HN LEU 90 - HA VAL 62 16.667% * 0.9577% (0.96 0.02 0.02) = 0.958% HN LYS+ 44 - HA VAL 62 16.667% * 0.9263% (0.93 0.02 0.02) = 0.926% HN THR 38 - HA VAL 62 16.667% * 0.5434% (0.55 0.02 0.02) = 0.543% HD22 ASN 89 - HA VAL 62 16.667% * 0.2137% (0.22 0.02 0.02) = 0.214% Peak 3443 (7.06, 3.45, 67.59 ppm): 3 chemical-shift based assignments, quality = 0.356, support = 1.86, residual support = 5.51: HE21 GLN 16 - HA VAL 80 33.333% * 63.2394% (0.24 2.57 8.35) = 63.239% kept QD TYR 83 - HA VAL 80 33.333% * 36.3635% (0.55 0.65 0.63) = 36.364% kept QE PHE 21 - HA VAL 80 33.333% * 0.3970% (0.20 0.02 0.02) = 0.397% Peak 3444 (7.66, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.449, support = 2.02, residual support = 6.2: HE21 GLN 16 - HA VAL 80 50.000% * 72.1880% (0.38 2.57 8.35) = 72.188% kept HN TYR 83 - HA VAL 80 50.000% * 27.8120% (0.64 0.58 0.63) = 27.812% kept Peak 3445 (8.58, 3.45, 67.59 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 2.86, residual support = 10.9: O HN VAL 80 - HA VAL 80 25.000% * 96.7890% (0.61 10.0 2.95 11.23) = 96.789% kept HN VAL 73 - HA VAL 80 25.000% * 1.8670% (0.64 1.0 0.37 0.15) = 1.867% kept HN THR 39 - HA VAL 80 25.000% * 1.3091% (0.61 1.0 0.27 0.71) = 1.309% kept HN LYS+ 20 - HA VAL 80 25.000% * 0.0349% (0.22 1.0 0.02 0.02) = 0.035% Peak 3446 (6.88, 3.08, 67.44 ppm): 4 chemical-shift based assignments, quality = 0.243, support = 0.435, residual support = 0.108: HD22 ASN 15 - HA VAL 47 25.000% * 46.6560% (0.27 0.38 0.02) = 46.656% kept HZ PHE 21 - HA VAL 47 25.000% * 44.6405% (0.17 0.57 0.20) = 44.640% kept HD21 ASN 119 - HA VAL 47 25.000% * 4.5692% (0.50 0.02 0.02) = 4.569% kept QD PHE 21 - HA VAL 47 25.000% * 4.1343% (0.45 0.02 0.20) = 4.134% kept Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 3447 (8.36, 3.08, 67.44 ppm): 5 chemical-shift based assignments, quality = 0.469, support = 0.223, residual support = 0.202: HN ALA 103 - HA VAL 47 20.000% * 61.3948% (0.50 0.31 0.32) = 61.395% kept HN LYS+ 108 - HA VAL 47 20.000% * 19.0729% (0.49 0.10 0.02) = 19.073% kept HN GLU- 109 - HA VAL 47 20.000% * 14.7799% (0.35 0.11 0.02) = 14.780% kept HN GLY 71 - HA VAL 47 20.000% * 3.9437% (0.49 0.02 0.02) = 3.944% kept HN GLU- 50 - HA VAL 47 20.000% * 0.8087% (0.10 0.02 0.02) = 0.809% Not enough support, support cutoff is 0.35 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3452 (4.77, 1.41, 25.08 ppm): 8 chemical-shift based assignments, quality = 0.571, support = 0.68, residual support = 2.24: HA ASP- 115 - HG3 LYS+ 108 12.500% * 50.1724% (0.77 0.48 0.02) = 50.172% kept HD3 PRO 52 - HG3 LYS+ 108 12.500% * 25.6269% (0.12 1.56 8.68) = 25.627% kept HA ASN 15 - HG3 LYS+ 108 12.500% * 18.7657% (0.71 0.20 0.02) = 18.766% kept HA PRO 116 - HG3 LYS+ 108 12.500% * 1.8403% (0.68 0.02 0.02) = 1.840% kept HA LYS+ 113 - HG3 LYS+ 108 12.500% * 1.3363% (0.50 0.02 0.02) = 1.336% kept HA VAL 40 - HG3 LYS+ 108 12.500% * 0.8269% (0.31 0.02 0.02) = 0.827% HA HIS+ 5 - HG3 LYS+ 108 12.500% * 0.7515% (0.28 0.02 0.02) = 0.752% HA MET 118 - HG3 LYS+ 108 12.500% * 0.6800% (0.25 0.02 0.02) = 0.680% Peak 3453 (8.23, 1.27, 24.84 ppm): 13 chemical-shift based assignments, quality = 0.606, support = 0.439, residual support = 0.988: HN LYS+ 81 - HG2 LYS+ 32 7.692% * 21.0484% (0.70 0.50 0.02) = 21.048% kept HN SER 49 - HG2 LYS+ 32 7.692% * 15.9611% (0.71 0.38 0.24) = 15.961% kept HN GLY 58 - HG2 LYS+ 32 7.692% * 13.9481% (0.72 0.32 0.11) = 13.948% kept HN MET 118 - HG2 LYS+ 32 7.692% * 10.9723% (0.71 0.26 0.02) = 10.972% kept HN LEU 67 - HG2 LYS+ 32 7.692% * 10.6777% (0.70 0.26 0.02) = 10.678% kept HN GLU- 12 - HG2 LYS+ 32 7.692% * 9.3917% (0.65 0.24 0.02) = 9.392% kept HN GLN 16 - HG2 LYS+ 32 7.692% * 8.7631% (0.11 1.31 10.54) = 8.763% kept HN ASP- 115 - HG2 LYS+ 32 7.692% * 7.4370% (0.27 0.46 0.02) = 7.437% kept HN VAL 94 - HG2 LYS+ 32 7.692% * 0.4554% (0.38 0.02 0.02) = 0.455% HN VAL 105 - HG2 LYS+ 32 7.692% * 0.4213% (0.35 0.02 0.02) = 0.421% HN THR 106 - HG2 LYS+ 32 7.692% * 0.3881% (0.33 0.02 0.02) = 0.388% HN ALA 11 - HG2 LYS+ 32 7.692% * 0.2953% (0.25 0.02 0.02) = 0.295% HN GLU- 45 - HG2 LYS+ 32 7.692% * 0.2407% (0.20 0.02 0.02) = 0.241% Peak 3454 (7.34, 1.27, 24.84 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 2.68, residual support = 10.7: HZ PHE 34 - HG2 LYS+ 32 14.286% * 29.8885% (0.72 3.42 12.58) = 29.888% kept HE21 GLN 16 - HG2 LYS+ 32 14.286% * 23.2392% (0.70 2.75 10.54) = 23.239% kept QE PHE 34 - HG2 LYS+ 32 14.286% * 22.4186% (0.72 2.57 12.58) = 22.419% kept QD PHE 34 - HG2 LYS+ 32 14.286% * 12.8548% (0.47 2.26 12.58) = 12.855% kept HZ2 TRP 51 - HG2 LYS+ 32 14.286% * 11.4134% (0.72 1.31 0.33) = 11.413% kept HN VAL 47 - HG2 LYS+ 32 14.286% * 0.0997% (0.41 0.02 0.02) = 0.100% HN ARG+ 84 - HG2 LYS+ 32 14.286% * 0.0857% (0.35 0.02 0.02) = 0.086% Peak 3455 (4.48, 1.27, 24.84 ppm): 14 chemical-shift based assignments, quality = 0.362, support = 3.11, residual support = 20.3: O HA LYS+ 32 - HG2 LYS+ 32 7.143% * 67.7436% (0.44 10.0 1.00 3.39 22.96) = 67.744% kept T HD3 PRO 52 - HG2 LYS+ 32 7.143% * 31.2490% (0.20 1.0 10.00 2.61 15.09) = 31.249% kept HA LYS+ 55 - HG2 LYS+ 32 7.143% * 0.3997% (0.18 1.0 1.00 0.29 0.02) = 0.400% HA ASN 76 - HG2 LYS+ 32 7.143% * 0.1002% (0.65 1.0 1.00 0.02 0.02) = 0.100% HA CYS 123 - HG2 LYS+ 32 7.143% * 0.0811% (0.53 1.0 1.00 0.02 0.02) = 0.081% HA ALA 103 - HG2 LYS+ 32 7.143% * 0.0723% (0.47 1.0 1.00 0.02 0.02) = 0.072% HA SER 77 - HG2 LYS+ 32 7.143% * 0.0677% (0.44 1.0 1.00 0.02 0.02) = 0.068% HA PRO 86 - HG2 LYS+ 32 7.143% * 0.0588% (0.38 1.0 1.00 0.02 0.02) = 0.059% HA VAL 73 - HG2 LYS+ 32 7.143% * 0.0587% (0.38 1.0 1.00 0.02 0.02) = 0.059% HA ILE 100 - HG2 LYS+ 32 7.143% * 0.0501% (0.33 1.0 1.00 0.02 0.02) = 0.050% HA ILE 101 - HG2 LYS+ 32 7.143% * 0.0459% (0.30 1.0 1.00 0.02 0.02) = 0.046% HA GLU- 50 - HG2 LYS+ 32 7.143% * 0.0279% (0.18 1.0 1.00 0.02 0.02) = 0.028% HB THR 46 - HG2 LYS+ 32 7.143% * 0.0279% (0.18 1.0 1.00 0.02 0.02) = 0.028% HA VAL 99 - HG2 LYS+ 32 7.143% * 0.0172% (0.11 1.0 1.00 0.02 0.02) = 0.017% Peak 3456 (3.49, 1.13, 24.84 ppm): 7 chemical-shift based assignments, quality = 0.631, support = 2.15, residual support = 14.4: T HD3 PRO 52 - HG3 LYS+ 32 14.286% * 92.2502% (0.66 10.00 2.18 15.09) = 92.250% kept HB3 PRO 31 - HG3 LYS+ 32 14.286% * 4.1190% (0.27 1.00 2.21 7.15) = 4.119% kept HD3 PRO 31 - HG3 LYS+ 32 14.286% * 2.0882% (0.16 1.00 1.89 7.15) = 2.088% kept HA ILE 48 - HG3 LYS+ 32 14.286% * 1.3345% (0.26 1.00 0.74 0.23) = 1.335% kept HA1 GLY 30 - HG3 LYS+ 32 14.286% * 0.0992% (0.71 1.00 0.02 0.56) = 0.099% HB3 SER 69 - HG3 LYS+ 32 14.286% * 0.0892% (0.64 1.00 0.02 0.02) = 0.089% HA1 GLY 71 - HG3 LYS+ 32 14.286% * 0.0197% (0.14 1.00 0.02 0.02) = 0.020% Peak 3457 (3.49, 1.27, 24.84 ppm): 7 chemical-shift based assignments, quality = 0.64, support = 2.56, residual support = 14.5: T HD3 PRO 52 - HG2 LYS+ 32 14.286% * 92.7375% (0.67 10.00 2.61 15.09) = 92.738% kept HB3 PRO 31 - HG2 LYS+ 32 14.286% * 4.2608% (0.27 1.00 2.27 7.15) = 4.261% kept HD3 PRO 31 - HG2 LYS+ 32 14.286% * 2.1677% (0.16 1.00 1.95 7.15) = 2.168% kept HA ILE 48 - HG2 LYS+ 32 14.286% * 0.6248% (0.26 1.00 0.34 0.23) = 0.625% HA1 GLY 30 - HG2 LYS+ 32 14.286% * 0.0997% (0.72 1.00 0.02 0.56) = 0.100% HB3 SER 69 - HG2 LYS+ 32 14.286% * 0.0896% (0.65 1.00 0.02 0.02) = 0.090% HA1 GLY 71 - HG2 LYS+ 32 14.286% * 0.0198% (0.14 1.00 0.02 0.02) = 0.020% Peak 3458 (3.18, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3459 (8.98, 0.93, 24.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3460 (8.61, 1.03, 24.99 ppm): 4 chemical-shift based assignments, quality = 0.0637, support = 3.56, residual support = 15.8: HN LYS+ 20 - HG2 LYS+ 20 25.000% * 96.5820% (0.07 3.68 16.39) = 96.582% kept HN VAL 80 - HG2 LYS+ 20 25.000% * 1.6815% (0.01 0.30 0.02) = 1.682% kept HN THR 39 - HG2 LYS+ 20 25.000% * 1.4122% (0.01 0.25 0.02) = 1.412% kept HN SER 85 - HG2 LYS+ 20 25.000% * 0.3243% (0.04 0.02 0.02) = 0.324% Peak 3461 (7.83, 1.28, 25.06 ppm): 12 chemical-shift based assignments, quality = 0.427, support = 3.05, residual support = 9.36: HE22 GLN 16 - HG2 LYS+ 32 8.333% * 67.9334% (0.53 3.56 10.54) = 67.933% kept HE21 GLN 16 - HG2 LYS+ 32 8.333% * 20.7234% (0.21 2.75 10.54) = 20.723% kept HN LYS+ 55 - HG2 LYS+ 32 8.333% * 4.9091% (0.43 0.31 0.02) = 4.909% kept HE22 GLN 16 - QB ALA 103 8.333% * 3.2069% (0.09 1.01 0.36) = 3.207% kept HN LYS+ 55 - QB ALA 103 8.333% * 1.4041% (0.07 0.54 0.25) = 1.404% kept HE21 GLN 16 - QB ALA 103 8.333% * 0.7803% (0.03 0.62 0.36) = 0.780% HN LYS+ 63 - HG2 LYS+ 32 8.333% * 0.6405% (0.89 0.02 0.02) = 0.640% HN ALA 93 - HG2 LYS+ 32 8.333% * 0.1268% (0.18 0.02 0.02) = 0.127% HD22 ASN 89 - HG2 LYS+ 32 8.333% * 0.1268% (0.18 0.02 0.02) = 0.127% HN LYS+ 63 - QB ALA 103 8.333% * 0.1066% (0.15 0.02 0.02) = 0.107% HN ALA 93 - QB ALA 103 8.333% * 0.0211% (0.03 0.02 0.02) = 0.021% HD22 ASN 89 - QB ALA 103 8.333% * 0.0211% (0.03 0.02 0.02) = 0.021% Peak 3462 (4.78, 1.28, 25.06 ppm): 12 chemical-shift based assignments, quality = 0.489, support = 1.27, residual support = 4.26: HA ASN 15 - HG2 LYS+ 32 8.333% * 29.2663% (0.89 0.56 0.02) = 29.266% kept HD3 PRO 52 - HG2 LYS+ 32 8.333% * 19.9938% (0.13 2.61 15.09) = 19.994% kept HA ASP- 115 - HG2 LYS+ 32 8.333% * 17.9842% (0.87 0.35 0.02) = 17.984% kept HA ASN 15 - QB ALA 103 8.333% * 13.9868% (0.15 1.60 0.19) = 13.987% kept HA ASP- 115 - QB ALA 103 8.333% * 5.6260% (0.14 0.66 0.02) = 5.626% kept HD3 PRO 52 - QB ALA 103 8.333% * 5.4712% (0.02 4.29 22.09) = 5.471% kept HA PRO 116 - QB ALA 103 8.333% * 5.3338% (0.15 0.61 0.02) = 5.334% kept HA PRO 116 - HG2 LYS+ 32 8.333% * 1.0490% (0.88 0.02 0.02) = 1.049% kept HA LYS+ 113 - HG2 LYS+ 32 8.333% * 0.9429% (0.79 0.02 0.02) = 0.943% HA VAL 40 - HG2 LYS+ 32 8.333% * 0.1622% (0.14 0.02 0.02) = 0.162% HA LYS+ 113 - QB ALA 103 8.333% * 0.1569% (0.13 0.02 0.02) = 0.157% HA VAL 40 - QB ALA 103 8.333% * 0.0270% (0.02 0.02 0.02) = 0.027% Peak 3463 (4.51, 1.40, 25.25 ppm): 18 chemical-shift based assignments, quality = 0.0981, support = 1.51, residual support = 8.87: T HD3 PRO 52 - HG3 LYS+ 108 5.556% * 61.4745% (0.13 1.0 10.00 1.56 8.68) = 61.475% kept O HA LYS+ 55 - HG3 LYS+ 55 5.556% * 28.5493% (0.06 10.0 1.00 1.62 12.06) = 28.549% kept T HD3 PRO 52 - HG3 LYS+ 55 5.556% * 6.5574% (0.02 1.0 10.00 1.23 1.11) = 6.557% kept HA VAL 73 - HG3 LYS+ 108 5.556% * 2.1515% (0.16 1.0 1.00 0.42 0.43) = 2.152% kept HA LYS+ 55 - HG3 LYS+ 108 5.556% * 0.2601% (0.42 1.0 1.00 0.02 0.02) = 0.260% HB THR 46 - HG3 LYS+ 108 5.556% * 0.2601% (0.42 1.0 1.00 0.02 0.02) = 0.260% HA LYS+ 78 - HG3 LYS+ 108 5.556% * 0.2060% (0.33 1.0 1.00 0.02 0.02) = 0.206% HA SER 77 - HG3 LYS+ 108 5.556% * 0.1460% (0.23 1.0 1.00 0.02 0.02) = 0.146% HA CYS 123 - HG3 LYS+ 108 5.556% * 0.1126% (0.18 1.0 1.00 0.02 0.02) = 0.113% HA GLU- 10 - HG3 LYS+ 108 5.556% * 0.0834% (0.13 1.0 1.00 0.02 0.02) = 0.083% HA ASN 76 - HG3 LYS+ 108 5.556% * 0.0668% (0.11 1.0 1.00 0.02 0.02) = 0.067% HB THR 46 - HG3 LYS+ 55 5.556% * 0.0352% (0.06 1.0 1.00 0.02 0.02) = 0.035% HA LYS+ 78 - HG3 LYS+ 55 5.556% * 0.0279% (0.04 1.0 1.00 0.02 0.02) = 0.028% HA SER 77 - HG3 LYS+ 55 5.556% * 0.0198% (0.03 1.0 1.00 0.02 0.02) = 0.020% HA CYS 123 - HG3 LYS+ 55 5.556% * 0.0152% (0.02 1.0 1.00 0.02 0.02) = 0.015% HA VAL 73 - HG3 LYS+ 55 5.556% * 0.0139% (0.02 1.0 1.00 0.02 0.02) = 0.014% HA GLU- 10 - HG3 LYS+ 55 5.556% * 0.0113% (0.02 1.0 1.00 0.02 0.02) = 0.011% HA ASN 76 - HG3 LYS+ 55 5.556% * 0.0090% (0.01 1.0 1.00 0.02 0.02) = 0.009% Peak 3464 (4.10, 1.40, 25.25 ppm): 16 chemical-shift based assignments, quality = 0.232, support = 1.48, residual support = 7.69: T HD3 PRO 52 - HG3 LYS+ 108 6.250% * 87.3754% (0.25 10.00 1.56 8.68) = 87.375% kept T HD3 PRO 52 - HG3 LYS+ 55 6.250% * 9.3202% (0.03 10.00 1.23 1.11) = 9.320% kept T HA LYS+ 44 - HG3 LYS+ 108 6.250% * 1.4248% (0.32 10.00 0.02 0.02) = 1.425% kept HA ARG+ 53 - HG3 LYS+ 108 6.250% * 1.0384% (0.18 1.00 0.26 0.02) = 1.038% kept HA VAL 105 - HG3 LYS+ 108 6.250% * 0.1998% (0.45 1.00 0.02 0.02) = 0.200% HA ALA 70 - HG3 LYS+ 108 6.250% * 0.1998% (0.45 1.00 0.02 0.02) = 0.200% HA THR 46 - HG3 LYS+ 108 6.250% * 0.1534% (0.35 1.00 0.02 0.02) = 0.153% HB THR 106 - HG3 LYS+ 108 6.250% * 0.1028% (0.23 1.00 0.02 0.02) = 0.103% HA LYS+ 63 - HG3 LYS+ 108 6.250% * 0.0587% (0.13 1.00 0.02 0.02) = 0.059% HA VAL 105 - HG3 LYS+ 55 6.250% * 0.0270% (0.06 1.00 0.02 0.02) = 0.027% HA ALA 70 - HG3 LYS+ 55 6.250% * 0.0270% (0.06 1.00 0.02 0.02) = 0.027% HA THR 46 - HG3 LYS+ 55 6.250% * 0.0208% (0.05 1.00 0.02 0.02) = 0.021% HA LYS+ 44 - HG3 LYS+ 55 6.250% * 0.0193% (0.04 1.00 0.02 0.02) = 0.019% HB THR 106 - HG3 LYS+ 55 6.250% * 0.0139% (0.03 1.00 0.02 0.02) = 0.014% HA ARG+ 53 - HG3 LYS+ 55 6.250% * 0.0107% (0.02 1.00 0.02 0.29) = 0.011% HA LYS+ 63 - HG3 LYS+ 55 6.250% * 0.0079% (0.02 1.00 0.02 0.02) = 0.008% Peak 3465 (2.23, 1.46, 27.63 ppm): 26 chemical-shift based assignments, quality = 0.122, support = 3.12, residual support = 45.3: T HD3 PRO 52 - HG LEU 90 3.846% * 64.2244% (0.16 10.00 2.09 8.95) = 64.224% kept T HD3 PRO 52 - HG LEU 74 3.846% * 23.0333% (0.06 10.00 7.11 147.26) = 23.033% kept HB3 PRO 52 - HG LEU 74 3.846% * 3.7578% (0.11 1.00 1.73 147.26) = 3.758% kept HG3 GLU- 75 - HG LEU 74 3.846% * 3.6349% (0.11 1.00 1.63 3.69) = 3.635% kept T HA1 GLY 58 - HG LEU 74 3.846% * 2.0507% (0.04 10.00 0.24 0.02) = 2.051% kept HB VAL 80 - HG LEU 74 3.846% * 1.0259% (0.04 1.00 1.11 0.44) = 1.026% kept HB3 PRO 52 - HG LEU 90 3.846% * 0.9654% (0.29 1.00 0.16 8.95) = 0.965% T HG3 MET 126 - HG LEU 74 3.846% * 0.2192% (0.05 10.00 0.02 0.02) = 0.219% HG3 GLU- 75 - HG LEU 90 3.846% * 0.1244% (0.30 1.00 0.02 0.15) = 0.124% HG3 MET 118 - HG LEU 90 3.846% * 0.1126% (0.27 1.00 0.02 0.02) = 0.113% HG3 GLU- 10 - HG LEU 90 3.846% * 0.1049% (0.25 1.00 0.02 0.02) = 0.105% HG2 GLU- 56 - HG LEU 90 3.846% * 0.1005% (0.24 1.00 0.02 0.02) = 0.101% HG3 GLU- 107 - HG LEU 90 3.846% * 0.0912% (0.22 1.00 0.02 0.02) = 0.091% HB2 GLU- 50 - HG LEU 90 3.846% * 0.0862% (0.21 1.00 0.02 0.02) = 0.086% HG3 GLU- 109 - HG LEU 90 3.846% * 0.0711% (0.17 1.00 0.02 0.02) = 0.071% HG3 MET 126 - HG LEU 90 3.846% * 0.0611% (0.15 1.00 0.02 0.02) = 0.061% HB VAL 80 - HG LEU 90 3.846% * 0.0516% (0.13 1.00 0.02 0.02) = 0.052% HA1 GLY 58 - HG LEU 90 3.846% * 0.0479% (0.12 1.00 0.02 0.02) = 0.048% HG3 MET 118 - HG LEU 74 3.846% * 0.0404% (0.10 1.00 0.02 0.02) = 0.040% HG3 GLU- 10 - HG LEU 74 3.846% * 0.0376% (0.09 1.00 0.02 0.02) = 0.038% HG2 GLU- 56 - HG LEU 74 3.846% * 0.0361% (0.09 1.00 0.02 0.02) = 0.036% HG3 GLU- 107 - HG LEU 74 3.846% * 0.0327% (0.08 1.00 0.02 0.02) = 0.033% HB2 GLU- 50 - HG LEU 74 3.846% * 0.0309% (0.07 1.00 0.02 0.02) = 0.031% HG3 GLU- 109 - HG LEU 74 3.846% * 0.0255% (0.06 1.00 0.02 0.02) = 0.025% HG3 GLU- 54 - HG LEU 90 3.846% * 0.0248% (0.06 1.00 0.02 0.02) = 0.025% HG3 GLU- 54 - HG LEU 74 3.846% * 0.0089% (0.02 1.00 0.02 0.02) = 0.009% Peak 3466 (2.23, 1.68, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.347, support = 2.0, residual support = 10.9: T HD3 PRO 52 - HG3 ARG+ 84 7.143% * 88.5008% (0.32 10.00 2.16 11.22) = 88.501% kept HB3 PRO 52 - HG3 ARG+ 84 7.143% * 8.8354% (0.64 1.00 1.02 11.22) = 8.835% kept T HG3 MET 126 - HG3 ARG+ 84 7.143% * 1.1256% (0.41 10.00 0.02 0.02) = 1.126% kept HA1 GLY 58 - HG3 ARG+ 84 7.143% * 0.4158% (0.24 1.00 0.13 0.02) = 0.416% HG3 MET 118 - HG3 ARG+ 84 7.143% * 0.1706% (0.62 1.00 0.02 0.02) = 0.171% HG3 GLU- 75 - HG3 ARG+ 84 7.143% * 0.1606% (0.59 1.00 0.02 0.02) = 0.161% HG3 GLU- 107 - HG3 ARG+ 84 7.143% * 0.1509% (0.55 1.00 0.02 0.02) = 0.151% HB2 GLU- 50 - HG3 ARG+ 84 7.143% * 0.1453% (0.53 1.00 0.02 0.02) = 0.145% HG3 GLU- 109 - HG3 ARG+ 84 7.143% * 0.1263% (0.46 1.00 0.02 0.02) = 0.126% HG3 GLU- 10 - HG3 ARG+ 84 7.143% * 0.1195% (0.44 1.00 0.02 0.02) = 0.120% HG2 GLU- 56 - HG3 ARG+ 84 7.143% * 0.1126% (0.41 1.00 0.02 0.02) = 0.113% HG3 GLU- 54 - HG3 ARG+ 84 7.143% * 0.0537% (0.20 1.00 0.02 0.02) = 0.054% HB VAL 80 - HG3 ARG+ 84 7.143% * 0.0484% (0.18 1.00 0.02 0.02) = 0.048% HB2 LYS+ 113 - HG3 ARG+ 84 7.143% * 0.0344% (0.13 1.00 0.02 0.02) = 0.034% Peak 3467 (0.28, 1.63, 27.60 ppm): 2 chemical-shift based assignments, quality = 0.636, support = 0.236, residual support = 0.266: T QD2 LEU 23 - HG12 ILE 101 50.000% * 78.3093% (0.70 10.00 0.27 0.33) = 78.309% kept T QD2 LEU 23 - HG3 ARG+ 84 50.000% * 21.6907% (0.41 10.00 0.13 0.02) = 21.691% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 3469 (0.28, 1.46, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.151, support = 0.146, residual support = 0.127: QD2 LEU 23 - HG LEU 74 50.000% * 76.7757% (0.11 0.18 0.16) = 76.776% kept QD2 LEU 23 - HG LEU 90 50.000% * 23.2243% (0.30 0.02 0.02) = 23.224% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 3470 (3.99, 0.68, 28.31 ppm): 8 chemical-shift based assignments, quality = 0.477, support = 4.53, residual support = 52.3: T HD3 PRO 52 - HG12 ILE 19 12.500% * 94.8773% (0.47 10.00 4.75 55.16) = 94.877% kept HB THR 95 - HG12 ILE 19 12.500% * 3.7058% (0.70 1.00 0.53 0.31) = 3.706% kept HA LYS+ 44 - HG12 ILE 19 12.500% * 0.7970% (0.78 1.00 0.10 0.02) = 0.797% HB3 HIS+ 5 - HG12 ILE 19 12.500% * 0.1508% (0.75 1.00 0.02 0.02) = 0.151% HB3 SER 77 - HG12 ILE 19 12.500% * 0.1503% (0.75 1.00 0.02 0.02) = 0.150% HB THR 39 - HG12 ILE 19 12.500% * 0.1478% (0.74 1.00 0.02 0.02) = 0.148% HA1 GLY 92 - HG12 ILE 19 12.500% * 0.1401% (0.70 1.00 0.02 0.02) = 0.140% HB THR 38 - HG12 ILE 19 12.500% * 0.0309% (0.15 1.00 0.02 0.02) = 0.031% Peak 3471 (4.87, 0.68, 28.31 ppm): 3 chemical-shift based assignments, quality = 0.77, support = 3.78, residual support = 23.8: O HA ILE 19 - HG12 ILE 19 33.333% * 95.0959% (0.78 10.0 3.94 24.97) = 95.096% kept HA THR 95 - HG12 ILE 19 33.333% * 3.1998% (0.65 1.0 0.80 0.31) = 3.200% kept HA SER 69 - HG12 ILE 19 33.333% * 1.7043% (0.68 1.0 0.41 0.14) = 1.704% kept Peak 3472 (0.92, 0.73, 28.28 ppm): 17 chemical-shift based assignments, quality = 0.0697, support = 1.04, residual support = 14.2: O QD1 ILE 100 - HG12 ILE 100 5.882% * 66.0733% (0.05 10.0 1.00 19.55) = 66.073% kept HG LEU 74 - HG12 ILE 100 5.882% * 18.5727% (0.09 1.0 1.60 2.94) = 18.573% kept QG2 VAL 99 - HG12 ILE 100 5.882% * 11.7362% (0.14 1.0 0.66 6.27) = 11.736% kept QD1 LEU 17 - HG12 ILE 100 5.882% * 0.7832% (0.07 1.0 0.09 0.02) = 0.783% QG2 VAL 73 - HG12 ILE 100 5.882% * 0.3633% (0.15 1.0 0.02 0.02) = 0.363% HD3 LYS+ 120 - HG12 ILE 100 5.882% * 0.3633% (0.15 1.0 0.02 2.84) = 0.363% HG2 LYS+ 78 - HG12 ILE 100 5.882% * 0.3075% (0.12 1.0 0.02 0.02) = 0.307% HG13 ILE 68 - HG12 ILE 100 5.882% * 0.3075% (0.12 1.0 0.02 0.97) = 0.307% QG2 VAL 87 - HG12 ILE 100 5.882% * 0.2935% (0.12 1.0 0.02 0.02) = 0.293% QD1 LEU 67 - HG12 ILE 100 5.882% * 0.2789% (0.11 1.0 0.02 0.02) = 0.279% QG1 VAL 47 - HG12 ILE 100 5.882% * 0.2484% (0.10 1.0 0.02 0.02) = 0.248% QG2 VAL 105 - HG12 ILE 100 5.882% * 0.2329% (0.09 1.0 0.02 0.02) = 0.233% QG1 VAL 105 - HG12 ILE 100 5.882% * 0.1579% (0.06 1.0 0.02 0.02) = 0.158% QG1 VAL 80 - HG12 ILE 100 5.882% * 0.0958% (0.04 1.0 0.02 0.02) = 0.096% HG12 ILE 29 - HG12 ILE 100 5.882% * 0.0673% (0.03 1.0 0.02 0.02) = 0.067% QG2 VAL 62 - HG12 ILE 100 5.882% * 0.0593% (0.02 1.0 0.02 0.02) = 0.059% QG1 VAL 122 - HG12 ILE 100 5.882% * 0.0593% (0.02 1.0 0.02 0.02) = 0.059% Peak 3473 (1.39, 0.73, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.0966, support = 1.26, residual support = 2.73: HB2 LYS+ 120 - HG12 ILE 100 10.000% * 51.9586% (0.12 1.11 2.84) = 51.959% kept HG LEU 74 - HG12 ILE 100 10.000% * 42.6916% (0.07 1.60 2.94) = 42.692% kept HD3 LYS+ 20 - HG12 ILE 100 10.000% * 1.1109% (0.15 0.02 0.02) = 1.111% kept HB2 LYS+ 20 - HG12 ILE 100 10.000% * 0.9809% (0.13 0.02 0.02) = 0.981% QG2 THR 39 - HG12 ILE 100 10.000% * 0.8974% (0.12 0.02 0.02) = 0.897% HB3 LYS+ 20 - HG12 ILE 100 10.000% * 0.6178% (0.08 0.02 0.02) = 0.618% QB ALA 42 - HG12 ILE 100 10.000% * 0.5716% (0.08 0.02 0.02) = 0.572% QB ALA 37 - HG12 ILE 100 10.000% * 0.4828% (0.06 0.02 0.02) = 0.483% QG2 THR 38 - HG12 ILE 100 10.000% * 0.4828% (0.06 0.02 0.02) = 0.483% QB ALA 91 - HG12 ILE 100 10.000% * 0.2057% (0.03 0.02 0.02) = 0.206% Not enough quality. Peak unassigned. Peak 3475 (4.17, 1.38, 28.44 ppm): 14 chemical-shift based assignments, quality = 0.258, support = 3.29, residual support = 31.6: T HD3 PRO 52 - HB2 LYS+ 120 7.143% * 49.4611% (0.27 10.00 2.25 9.87) = 49.461% kept T HD3 PRO 52 - HG13 ILE 19 7.143% * 48.3733% (0.26 10.00 4.51 55.16) = 48.373% kept T HA MET 126 - HB2 LYS+ 120 7.143% * 0.5870% (0.32 10.00 0.02 0.02) = 0.587% HB2 SER 88 - HB2 LYS+ 120 7.143% * 0.5356% (0.10 1.00 0.59 0.02) = 0.536% T HA LYS+ 44 - HB2 LYS+ 120 7.143% * 0.3637% (0.20 10.00 0.02 0.02) = 0.364% T HA GLU- 64 - HB2 LYS+ 120 7.143% * 0.3200% (0.17 10.00 0.02 0.02) = 0.320% HA VAL 73 - HB2 LYS+ 120 7.143% * 0.1744% (0.08 1.00 0.23 0.02) = 0.174% HA MET 126 - HG13 ILE 19 7.143% * 0.0574% (0.31 1.00 0.02 0.02) = 0.057% HA LYS+ 44 - HG13 ILE 19 7.143% * 0.0356% (0.19 1.00 0.02 0.02) = 0.036% HA GLU- 64 - HG13 ILE 19 7.143% * 0.0313% (0.17 1.00 0.02 0.02) = 0.031% HB2 SER 88 - HG13 ILE 19 7.143% * 0.0178% (0.10 1.00 0.02 0.02) = 0.018% HA VAL 73 - HG13 ILE 19 7.143% * 0.0151% (0.08 1.00 0.02 0.02) = 0.015% HA ASP- 82 - HB2 LYS+ 120 7.143% * 0.0140% (0.08 1.00 0.02 0.02) = 0.014% HA ASP- 82 - HG13 ILE 19 7.143% * 0.0137% (0.07 1.00 0.02 0.02) = 0.014% Peak 3476 (4.48, 1.39, 28.01 ppm): 12 chemical-shift based assignments, quality = 0.148, support = 1.96, residual support = 8.15: T HD3 PRO 52 - HB2 LYS+ 120 8.333% * 79.4346% (0.13 10.00 2.25 9.87) = 79.435% kept HA ILE 100 - HB2 LYS+ 120 8.333% * 10.8590% (0.29 1.00 1.19 2.84) = 10.859% kept HA VAL 99 - HB2 LYS+ 120 8.333% * 3.4804% (0.12 1.00 0.89 0.02) = 3.480% kept HA ILE 101 - HB2 LYS+ 120 8.333% * 3.2196% (0.27 1.00 0.38 0.02) = 3.220% kept HA VAL 73 - HB2 LYS+ 120 8.333% * 1.7590% (0.25 1.00 0.23 0.02) = 1.759% kept HA ALA 103 - HB2 LYS+ 120 8.333% * 0.2348% (0.37 1.00 0.02 0.02) = 0.235% HA LYS+ 32 - HB2 LYS+ 120 8.333% * 0.2251% (0.36 1.00 0.02 0.02) = 0.225% HA PRO 86 - HB2 LYS+ 120 8.333% * 0.2042% (0.32 1.00 0.02 0.02) = 0.204% HA ASN 76 - HB2 LYS+ 120 8.333% * 0.2042% (0.32 1.00 0.02 0.02) = 0.204% HA CYS 123 - HB2 LYS+ 120 8.333% * 0.1479% (0.23 1.00 0.02 0.02) = 0.148% HA GLU- 50 - HB2 LYS+ 120 8.333% * 0.1156% (0.18 1.00 0.02 0.02) = 0.116% HA SER 77 - HB2 LYS+ 120 8.333% * 0.1156% (0.18 1.00 0.02 0.02) = 0.116% Peak 3477 (3.29, 1.68, 27.61 ppm): 4 chemical-shift based assignments, quality = 0.627, support = 2.13, residual support = 11.0: T HD3 PRO 52 - HG3 ARG+ 84 25.000% * 98.1132% (0.63 10.00 2.16 11.22) = 98.113% kept HD3 ARG+ 53 - HG3 ARG+ 84 25.000% * 1.7429% (0.51 1.00 0.44 0.02) = 1.743% kept HE3 LYS+ 63 - HG3 ARG+ 84 25.000% * 0.0757% (0.49 1.00 0.02 0.02) = 0.076% HA LEU 23 - HG3 ARG+ 84 25.000% * 0.0681% (0.44 1.00 0.02 0.02) = 0.068% Peak 3478 (3.14, 1.77, 27.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3479 (3.13, 1.56, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 4.69, residual support = 73.3: T HD3 PRO 52 - HG LEU 17 11.111% * 99.4103% (0.25 10.00 4.71 73.75) = 99.410% kept HE3 LYS+ 108 - HG LEU 17 11.111% * 0.0961% (0.24 1.00 0.02 0.02) = 0.096% HE3 LYS+ 117 - HG LEU 17 11.111% * 0.0961% (0.24 1.00 0.02 0.02) = 0.096% HE3 LYS+ 72 - HG LEU 17 11.111% * 0.0942% (0.24 1.00 0.02 0.02) = 0.094% HB3 HIS+ 98 - HG LEU 17 11.111% * 0.0864% (0.22 1.00 0.02 0.02) = 0.086% HE3 LYS+ 81 - HG LEU 17 11.111% * 0.0864% (0.22 1.00 0.02 0.02) = 0.086% HD2 ARG+ 53 - HG LEU 17 11.111% * 0.0604% (0.15 1.00 0.02 0.02) = 0.060% HD3 PRO 35 - HG LEU 17 11.111% * 0.0446% (0.11 1.00 0.02 0.02) = 0.045% HA1 GLY 58 - HG LEU 17 11.111% * 0.0256% (0.06 1.00 0.02 0.02) = 0.026% Peak 3480 (4.55, 1.56, 27.31 ppm): 7 chemical-shift based assignments, quality = 0.211, support = 3.11, residual support = 50.7: O HA LEU 17 - HG LEU 17 14.286% * 79.2364% (0.25 10.0 1.00 2.74 45.79) = 79.236% kept T HD3 PRO 52 - HG LEU 17 14.286% * 19.5470% (0.06 1.0 10.00 4.71 73.75) = 19.547% kept HA VAL 73 - HG LEU 17 14.286% * 1.0060% (0.05 1.0 1.00 1.22 0.11) = 1.006% kept HA THR 79 - HG LEU 17 14.286% * 0.0787% (0.25 1.0 1.00 0.02 0.02) = 0.079% HA GLU- 10 - HG LEU 17 14.286% * 0.0712% (0.22 1.0 1.00 0.02 0.02) = 0.071% HA LYS+ 78 - HG LEU 17 14.286% * 0.0387% (0.12 1.0 1.00 0.02 0.02) = 0.039% HA LYS+ 72 - HG LEU 17 14.286% * 0.0221% (0.07 1.0 1.00 0.02 0.02) = 0.022% Peak 3481 (4.85, 2.04, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.221, support = 0.415, residual support = 0.0568: HA THR 95 - HG3 ARG+ 53 11.111% * 50.9528% (0.28 0.49 0.02) = 50.953% kept HA THR 95 - HG3 PRO 86 11.111% * 23.3319% (0.24 0.26 0.16) = 23.332% kept HA ILE 19 - HG3 ARG+ 53 11.111% * 19.5496% (0.11 0.49 0.02) = 19.550% kept HA THR 95 - HG2 PRO 86 11.111% * 4.2147% (0.04 0.26 0.16) = 4.215% kept HA ILE 19 - HG3 PRO 86 11.111% * 0.6891% (0.09 0.02 0.02) = 0.689% HA MET 97 - HG3 ARG+ 53 11.111% * 0.5661% (0.08 0.02 0.02) = 0.566% HA MET 97 - HG3 PRO 86 11.111% * 0.4840% (0.06 0.02 0.02) = 0.484% HA ILE 19 - HG2 PRO 86 11.111% * 0.1245% (0.02 0.02 0.02) = 0.124% HA MET 97 - HG2 PRO 86 11.111% * 0.0874% (0.01 0.02 0.02) = 0.087% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 3482 (3.50, 0.81, 27.87 ppm): 8 chemical-shift based assignments, quality = 0.873, support = 2.52, residual support = 16.9: T HD3 PRO 52 - QD2 LEU 67 12.500% * 94.9609% (0.92 10.00 2.55 17.22) = 94.961% kept T HD3 PRO 52 - HG12 ILE 100 12.500% * 4.8124% (0.05 10.00 2.08 10.33) = 4.812% kept HB3 SER 69 - QD2 LEU 67 12.500% * 0.0993% (0.96 1.00 0.02 0.02) = 0.099% HA1 GLY 30 - QD2 LEU 67 12.500% * 0.0747% (0.72 1.00 0.02 0.02) = 0.075% HA ILE 48 - QD2 LEU 67 12.500% * 0.0417% (0.40 1.00 0.02 6.05) = 0.042% HB3 SER 69 - HG12 ILE 100 12.500% * 0.0050% (0.05 1.00 0.02 0.02) = 0.005% HA1 GLY 30 - HG12 ILE 100 12.500% * 0.0038% (0.04 1.00 0.02 0.02) = 0.004% HA ILE 48 - HG12 ILE 100 12.500% * 0.0021% (0.02 1.00 0.02 0.02) = 0.002% Peak 3483 (5.57, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.445, support = 4.1, residual support = 23.7: HA LEU 67 - QD2 LEU 67 50.000% * 99.9753% (0.45 4.10 23.72) = 99.975% kept HA LEU 67 - HG12 ILE 100 50.000% * 0.0247% (0.02 0.02 0.02) = 0.025% Peak 3484 (7.05, 0.81, 27.87 ppm): 6 chemical-shift based assignments, quality = 0.596, support = 2.67, residual support = 8.87: HE21 GLN 16 - QD2 LEU 67 16.667% * 58.1580% (0.36 4.05 15.05) = 58.158% kept QD TYR 83 - QD2 LEU 67 16.667% * 33.8334% (0.99 0.86 0.35) = 33.833% kept QE PHE 21 - QD2 LEU 67 16.667% * 7.9280% (0.64 0.31 0.02) = 7.928% kept QD TYR 83 - HG12 ILE 100 16.667% * 0.0400% (0.05 0.02 0.02) = 0.040% QE PHE 21 - HG12 ILE 100 16.667% * 0.0259% (0.03 0.02 0.02) = 0.026% HE21 GLN 16 - HG12 ILE 100 16.667% * 0.0146% (0.02 0.02 0.38) = 0.015% Peak 3485 (7.93, 0.81, 27.87 ppm): 4 chemical-shift based assignments, quality = 0.966, support = 3.33, residual support = 14.7: HE22 GLN 16 - QD2 LEU 67 25.000% * 97.4561% (0.99 3.39 15.05) = 97.456% kept HE22 GLN 16 - HG12 ILE 100 25.000% * 1.6762% (0.05 1.15 0.38) = 1.676% kept HN LYS+ 72 - QD2 LEU 67 25.000% * 0.8567% (0.37 0.08 0.02) = 0.857% HN LYS+ 72 - HG12 ILE 100 25.000% * 0.0110% (0.02 0.02 0.02) = 0.011% Peak 3486 (8.27, 0.81, 27.87 ppm): 24 chemical-shift based assignments, quality = 0.634, support = 2.28, residual support = 14.3: HN GLN 16 - QD2 LEU 67 4.167% * 43.4007% (0.98 1.29 15.05) = 43.401% kept HN LEU 67 - QD2 LEU 67 4.167% * 32.5171% (0.20 4.82 23.72) = 32.517% kept HN THR 106 - QD2 LEU 67 4.167% * 19.2586% (0.72 0.78 0.34) = 19.259% kept HN LYS+ 81 - QD2 LEU 67 4.167% * 1.9189% (0.20 0.28 0.02) = 1.919% kept HN HIS+ 7 - QD2 LEU 67 4.167% * 0.6797% (0.99 0.02 0.02) = 0.680% HN ASP- 115 - QD2 LEU 67 4.167% * 0.5454% (0.80 0.02 0.02) = 0.545% HN ASN 89 - QD2 LEU 67 4.167% * 0.5206% (0.76 0.02 0.02) = 0.521% HN HIS+ 8 - QD2 LEU 67 4.167% * 0.2800% (0.41 0.02 0.02) = 0.280% HN ASP- 28 - QD2 LEU 67 4.167% * 0.2556% (0.37 0.02 0.02) = 0.256% HN GLU- 12 - QD2 LEU 67 4.167% * 0.1894% (0.28 0.02 0.02) = 0.189% HN MET 118 - QD2 LEU 67 4.167% * 0.1193% (0.17 0.02 0.02) = 0.119% HN LEU 9 - QD2 LEU 67 4.167% * 0.1051% (0.15 0.02 0.02) = 0.105% HN HIS+ 7 - HG12 ILE 100 4.167% * 0.0344% (0.05 0.02 0.02) = 0.034% HN GLN 16 - HG12 ILE 100 4.167% * 0.0342% (0.05 0.02 0.38) = 0.034% HN ASP- 115 - HG12 ILE 100 4.167% * 0.0276% (0.04 0.02 0.02) = 0.028% HN ASN 89 - HG12 ILE 100 4.167% * 0.0264% (0.04 0.02 0.02) = 0.026% HN THR 106 - HG12 ILE 100 4.167% * 0.0251% (0.04 0.02 0.02) = 0.025% HN HIS+ 8 - HG12 ILE 100 4.167% * 0.0142% (0.02 0.02 0.02) = 0.014% HN ASP- 28 - HG12 ILE 100 4.167% * 0.0130% (0.02 0.02 0.27) = 0.013% HN GLU- 12 - HG12 ILE 100 4.167% * 0.0096% (0.01 0.02 0.02) = 0.010% HN LEU 67 - HG12 ILE 100 4.167% * 0.0068% (0.01 0.02 0.02) = 0.007% HN LYS+ 81 - HG12 ILE 100 4.167% * 0.0068% (0.01 0.02 0.02) = 0.007% HN MET 118 - HG12 ILE 100 4.167% * 0.0060% (0.01 0.02 0.02) = 0.006% HN LEU 9 - HG12 ILE 100 4.167% * 0.0053% (0.01 0.02 0.02) = 0.005% Peak 3487 (4.18, 0.93, 28.37 ppm): 24 chemical-shift based assignments, quality = 0.192, support = 3.06, residual support = 42.7: T HD3 PRO 52 - HG13 ILE 68 4.167% * 40.6341% (0.22 10.00 3.60 49.85) = 40.634% kept T HD3 PRO 52 - HG12 ILE 68 4.167% * 38.6041% (0.21 10.00 2.61 49.85) = 38.604% kept T HD3 PRO 52 - QD1 LEU 67 4.167% * 18.4732% (0.10 10.00 3.19 17.22) = 18.473% kept T HA GLU- 64 - HG13 ILE 68 4.167% * 0.5939% (0.33 10.00 0.02 0.02) = 0.594% T HA LYS+ 44 - HG13 ILE 68 4.167% * 0.2702% (0.15 10.00 0.02 0.02) = 0.270% T HA GLU- 64 - QD1 LEU 67 4.167% * 0.2700% (0.15 10.00 0.02 0.02) = 0.270% T HA GLU- 109 - HG13 ILE 68 4.167% * 0.1711% (0.09 10.00 0.02 0.02) = 0.171% T HA VAL 73 - HG13 ILE 68 4.167% * 0.1560% (0.09 10.00 0.02 0.64) = 0.156% T HA VAL 73 - HG12 ILE 68 4.167% * 0.1482% (0.08 10.00 0.02 0.64) = 0.148% T HA LYS+ 44 - QD1 LEU 67 4.167% * 0.1228% (0.07 10.00 0.02 0.02) = 0.123% HA MET 126 - HG13 ILE 68 4.167% * 0.0798% (0.44 1.00 0.02 0.02) = 0.080% T HA GLU- 109 - QD1 LEU 67 4.167% * 0.0778% (0.04 10.00 0.02 0.02) = 0.078% HA MET 126 - HG12 ILE 68 4.167% * 0.0758% (0.42 1.00 0.02 0.02) = 0.076% T HA VAL 73 - QD1 LEU 67 4.167% * 0.0709% (0.04 10.00 0.02 0.02) = 0.071% HA GLU- 64 - HG12 ILE 68 4.167% * 0.0564% (0.31 1.00 0.02 0.02) = 0.056% HA MET 126 - QD1 LEU 67 4.167% * 0.0363% (0.20 1.00 0.02 0.02) = 0.036% HA ASP- 82 - HG13 ILE 68 4.167% * 0.0355% (0.20 1.00 0.02 0.02) = 0.036% HA ASP- 82 - HG12 ILE 68 4.167% * 0.0338% (0.19 1.00 0.02 0.02) = 0.034% HA LYS+ 44 - HG12 ILE 68 4.167% * 0.0257% (0.14 1.00 0.02 0.02) = 0.026% HA GLU- 109 - HG12 ILE 68 4.167% * 0.0163% (0.09 1.00 0.02 0.02) = 0.016% HA ASP- 82 - QD1 LEU 67 4.167% * 0.0162% (0.09 1.00 0.02 0.02) = 0.016% HB3 HIS+ 14 - HG13 ILE 68 4.167% * 0.0133% (0.07 1.00 0.02 0.02) = 0.013% HB3 HIS+ 14 - HG12 ILE 68 4.167% * 0.0127% (0.07 1.00 0.02 0.02) = 0.013% HB3 HIS+ 14 - QD1 LEU 67 4.167% * 0.0061% (0.03 1.00 0.02 0.02) = 0.006% Peak 3488 (8.87, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.388, support = 4.77, residual support = 25.6: HN ILE 68 - HG13 ILE 68 16.667% * 48.3605% (0.43 5.41 26.86) = 48.361% kept HN ILE 68 - HG12 ILE 68 16.667% * 38.7454% (0.41 4.56 26.86) = 38.745% kept HN ILE 68 - QD1 LEU 67 16.667% * 12.5102% (0.19 3.08 17.92) = 12.510% kept HN ASP- 36 - HG13 ILE 68 16.667% * 0.1596% (0.38 0.02 0.02) = 0.160% HN ASP- 36 - HG12 ILE 68 16.667% * 0.1517% (0.36 0.02 0.02) = 0.152% HN ASP- 36 - QD1 LEU 67 16.667% * 0.0726% (0.17 0.02 0.02) = 0.073% Peak 3489 (8.87, 1.38, 28.37 ppm): 4 chemical-shift based assignments, quality = 0.619, support = 2.07, residual support = 3.95: HN ILE 68 - HB2 LYS+ 120 25.000% * 66.9824% (0.69 2.48 5.54) = 66.982% kept HN ILE 68 - HG13 ILE 19 25.000% * 26.4655% (0.46 1.47 0.90) = 26.465% kept HN ASP- 36 - HB2 LYS+ 120 25.000% * 6.2300% (0.61 0.26 0.02) = 6.230% kept HN ASP- 36 - HG13 ILE 19 25.000% * 0.3221% (0.41 0.02 0.02) = 0.322% Peak 3490 (9.25, 1.40, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.27, support = 1.61, residual support = 2.84: HN ILE 100 - HB2 LYS+ 120 100.000% *100.0000% (0.27 1.61 2.84) = 100.000% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3494 (7.33, 1.77, 27.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3495 (7.33, 1.66, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.852, support = 2.58, residual support = 10.2: HN ARG+ 84 - HG3 ARG+ 84 6.250% * 64.6475% (0.86 3.70 15.76) = 64.648% kept HZ2 TRP 51 - HG3 ARG+ 84 6.250% * 14.5721% (0.86 0.83 0.02) = 14.572% kept QD PHE 34 - HG3 ARG+ 84 6.250% * 6.1419% (0.96 0.32 0.02) = 6.142% kept HE21 GLN 16 - HG3 ARG+ 84 6.250% * 6.0499% (0.94 0.32 0.02) = 6.050% kept HZ PHE 34 - HG3 ARG+ 84 6.250% * 5.5205% (0.86 0.32 0.02) = 5.520% kept HZ2 TRP 51 - HG12 ILE 101 6.250% * 1.6728% (0.23 0.35 0.41) = 1.673% kept HN VAL 47 - HG3 ARG+ 84 6.250% * 0.3719% (0.92 0.02 0.02) = 0.372% QE PHE 34 - HG3 ARG+ 84 6.250% * 0.3495% (0.86 0.02 0.02) = 0.349% QD PHE 34 - HG12 ILE 101 6.250% * 0.1056% (0.26 0.02 0.02) = 0.106% HE21 GLN 16 - HG12 ILE 101 6.250% * 0.1036% (0.26 0.02 0.46) = 0.104% HN VAL 47 - HG12 ILE 101 6.250% * 0.1010% (0.25 0.02 0.02) = 0.101% HN ARG+ 84 - HG12 ILE 101 6.250% * 0.0949% (0.23 0.02 0.02) = 0.095% HZ PHE 34 - HG12 ILE 101 6.250% * 0.0949% (0.23 0.02 0.02) = 0.095% QE PHE 34 - HG12 ILE 101 6.250% * 0.0949% (0.23 0.02 0.02) = 0.095% HN ILE 48 - HG3 ARG+ 84 6.250% * 0.0622% (0.15 0.02 0.02) = 0.062% HN ILE 48 - HG12 ILE 101 6.250% * 0.0169% (0.04 0.02 0.02) = 0.017% Peak 3496 (9.31, 1.57, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.819, support = 0.956, residual support = 4.16: HN ILE 29 - HG LEU 17 50.000% * 96.2096% (0.84 0.99 4.32) = 96.210% kept HN LEU 23 - HG LEU 17 50.000% * 3.7904% (0.41 0.08 0.16) = 3.790% kept Peak 3499 (8.50, 1.58, 27.31 ppm): 3 chemical-shift based assignments, quality = 0.149, support = 2.46, residual support = 5.82: HN GLU- 18 - HG LEU 17 33.333% * 62.0855% (0.10 3.39 8.89) = 62.086% kept HN HIS+ 4 - HG LEU 17 33.333% * 37.3862% (0.23 0.95 0.80) = 37.386% kept HN GLU- 10 - HG LEU 17 33.333% * 0.5282% (0.15 0.02 0.02) = 0.528% Peak 3500 (8.98, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.158, support = 4.43, residual support = 43.9: HN LEU 17 - HG LEU 17 50.000% * 95.7802% (0.16 4.61 45.79) = 95.780% kept HN MET 97 - HG LEU 17 50.000% * 4.2198% (0.11 0.29 0.02) = 4.220% kept Peak 3501 (9.08, 2.10, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.0593, support = 2.77, residual support = 12.2: HN GLU- 54 - HD3 PRO 52 50.000% * 68.1807% (0.06 3.37 12.58) = 68.181% kept HN LYS+ 66 - HD3 PRO 52 50.000% * 31.8193% (0.06 1.49 11.36) = 31.819% kept Peak 3502 (9.08, 2.01, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.0512, support = 2.77, residual support = 12.2: HN GLU- 54 - HD3 PRO 52 50.000% * 68.1807% (0.05 3.37 12.58) = 68.181% kept HN LYS+ 66 - HD3 PRO 52 50.000% * 31.8193% (0.05 1.49 11.36) = 31.819% kept Peak 3503 (4.25, 2.01, 28.93 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 3504 (4.25, 2.10, 28.93 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 3505 (8.35, 2.39, 29.25 ppm): 6 chemical-shift based assignments, quality = 0.0804, support = 2.54, residual support = 14.6: HN ALA 103 - HD3 PRO 52 16.667% * 47.7943% (0.08 3.42 22.09) = 47.794% kept HN GLU- 50 - HD3 PRO 52 16.667% * 25.6309% (0.06 2.74 9.67) = 25.631% kept HN LYS+ 108 - HD3 PRO 52 16.667% * 17.5514% (0.11 0.96 8.68) = 17.551% kept HN GLU- 109 - HD3 PRO 52 16.667% * 7.3066% (0.11 0.39 0.16) = 7.307% kept HN GLY 114 - HD3 PRO 52 16.667% * 1.4522% (0.02 0.56 1.37) = 1.452% kept HN GLY 71 - HD3 PRO 52 16.667% * 0.2645% (0.08 0.02 0.02) = 0.264% Peak 3506 (7.13, 3.20, 30.39 ppm): 2 chemical-shift based assignments, quality = 0.137, support = 6.51, residual support = 208.4: HE21 GLN 16 - HD3 PRO 52 50.000% * 76.4513% (0.16 7.09 258.54) = 76.451% kept HD1 TRP 51 - HD3 PRO 52 50.000% * 23.5487% (0.07 4.65 45.43) = 23.549% kept Peak 3507 (8.46, 3.20, 30.39 ppm): 9 chemical-shift based assignments, quality = 0.197, support = 3.1, residual support = 58.1: HN LEU 74 - HD3 PRO 52 11.111% * 35.6459% (0.25 3.84 147.26) = 35.646% kept HN LYS+ 113 - HD3 PRO 52 11.111% * 15.2233% (0.29 1.44 2.45) = 15.223% kept HN GLU- 18 - HD3 PRO 52 11.111% * 13.9460% (0.08 4.69 18.64) = 13.946% kept HN GLY 92 - HD3 PRO 52 11.111% * 11.7268% (0.21 1.51 1.00) = 11.727% kept HN ARG+ 53 - HD3 PRO 52 11.111% * 11.1048% (0.07 4.66 21.15) = 11.105% kept HN GLU- 107 - HD3 PRO 52 11.111% * 5.3904% (0.27 0.55 0.02) = 5.390% kept HN GLU- 75 - HD3 PRO 52 11.111% * 4.8817% (0.06 2.30 3.08) = 4.882% kept HN GLU- 10 - HD3 PRO 52 11.111% * 2.0386% (0.05 1.23 1.32) = 2.039% kept HN CYS 123 - HD3 PRO 52 11.111% * 0.0424% (0.06 0.02 0.02) = 0.042% Peak 3508 (1.57, 1.58, 30.00 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 3509 (2.88, 1.58, 30.00 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 3510 (4.21, 1.90, 30.28 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 3511 (2.25, 1.90, 30.28 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 3512 (1.91, 1.90, 30.28 ppm): 2 diagonal assignments: HD3 LYS+ 63 - HD3 LYS+ 63 (0.33) kept HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 3513 (4.93, 1.90, 30.85 ppm): 12 chemical-shift based assignments, quality = 0.426, support = 1.94, residual support = 18.5: O HA GLN 102 - HB3 GLN 102 8.333% * 93.2663% (0.45 10.0 1.93 19.26) = 93.266% kept HA ALA 33 - HD3 PRO 52 8.333% * 2.1652% (0.05 1.0 3.66 17.10) = 2.165% kept HA HIS+ 98 - HD3 PRO 52 8.333% * 1.4429% (0.07 1.0 1.87 2.32) = 1.443% kept HA GLN 102 - HD3 PRO 52 8.333% * 1.3800% (0.05 1.0 2.33 8.09) = 1.380% kept HA ALA 33 - HB3 GLN 102 8.333% * 1.2978% (0.45 1.0 0.27 0.02) = 1.298% kept HA HIS+ 98 - HB3 GLN 102 8.333% * 0.1260% (0.58 1.0 0.02 0.02) = 0.126% HA HIS+ 98 - HB3 GLU- 56 8.333% * 0.1093% (0.51 1.0 0.02 0.02) = 0.109% HA GLN 102 - HB3 GLU- 56 8.333% * 0.0837% (0.39 1.0 0.02 0.02) = 0.084% HA ALA 33 - HB3 GLU- 56 8.333% * 0.0837% (0.39 1.0 0.02 0.02) = 0.084% HA HIS+ 98 - HB3 GLN 16 8.333% * 0.0178% (0.08 1.0 0.02 0.02) = 0.018% HA ALA 33 - HB3 GLN 16 8.333% * 0.0136% (0.06 1.0 0.02 14.39) = 0.014% HA GLN 102 - HB3 GLN 16 8.333% * 0.0136% (0.06 1.0 0.02 0.11) = 0.014% Peak 3514 (8.50, 2.03, 31.51 ppm): 3 chemical-shift based assignments, quality = 0.108, support = 2.94, residual support = 10.7: HN GLU- 18 - HD3 PRO 52 33.333% * 44.9347% (0.07 4.69 18.64) = 44.935% kept HN HIS+ 4 - HD3 PRO 52 33.333% * 37.6023% (0.16 1.64 5.56) = 37.602% kept HN GLU- 10 - HD3 PRO 52 33.333% * 17.4630% (0.10 1.23 1.32) = 17.463% kept Peak 3516 (8.18, 2.49, 31.14 ppm): 12 chemical-shift based assignments, quality = 0.319, support = 2.52, residual support = 11.8: HN SER 41 - HB VAL 40 8.333% * 48.2374% (0.46 3.15 15.29) = 48.237% kept HN ALA 33 - HD3 PRO 52 8.333% * 17.0859% (0.14 3.59 17.10) = 17.086% kept HN LYS+ 120 - HD3 PRO 52 8.333% * 12.6524% (0.27 1.43 9.87) = 12.652% kept HN ASN 119 - HD3 PRO 52 8.333% * 7.2227% (0.19 1.16 1.80) = 7.223% kept HN SER 41 - HD3 PRO 52 8.333% * 6.1889% (0.20 0.94 0.80) = 6.189% kept HN SER 77 - HD3 PRO 52 8.333% * 3.4343% (0.07 1.52 2.68) = 3.434% kept HN ASN 119 - HB VAL 40 8.333% * 1.7131% (0.44 0.12 0.02) = 1.713% kept HN LYS+ 117 - HD3 PRO 52 8.333% * 1.4486% (0.08 0.52 0.02) = 1.449% kept HN LYS+ 117 - HB VAL 40 8.333% * 1.2766% (0.20 0.20 0.02) = 1.277% kept HN LYS+ 120 - HB VAL 40 8.333% * 0.4132% (0.62 0.02 0.02) = 0.413% HN ALA 33 - HB VAL 40 8.333% * 0.2218% (0.33 0.02 0.02) = 0.222% HN SER 77 - HB VAL 40 8.333% * 0.1051% (0.16 0.02 0.02) = 0.105% Peak 3517 (4.81, 2.03, 31.51 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 3518 (2.48, 2.48, 31.16 ppm): 2 diagonal assignments: HB VAL 40 - HB VAL 40 (0.60) kept HD3 PRO 52 - HD3 PRO 52 (0.19) 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): 6 chemical-shift based assignments, quality = 0.722, support = 3.29, residual support = 22.8: HN LEU 17 - HB2 GLN 16 16.667% * 79.4219% (0.82 3.73 22.84) = 79.422% kept HN MET 97 - HB2 GLN 16 16.667% * 10.6699% (0.63 0.65 0.19) = 10.670% kept HN LEU 17 - HD3 PRO 52 16.667% * 6.2764% (0.07 3.57 73.75) = 6.276% kept HN MET 97 - HD3 PRO 52 16.667% * 1.8648% (0.05 1.37 1.00) = 1.865% kept HN ARG+ 22 - HB2 GLN 16 16.667% * 1.1272% (0.13 0.33 0.02) = 1.127% kept HN ARG+ 22 - HD3 PRO 52 16.667% * 0.6397% (0.01 2.25 3.94) = 0.640% Peak 3532 (8.37, 1.92, 30.87 ppm): 16 chemical-shift based assignments, quality = 0.53, support = 3.09, residual support = 9.55: HN ALA 103 - HB3 GLN 102 6.250% * 76.2911% (0.62 3.48 8.99) = 76.291% kept HN ALA 103 - HD3 PRO 52 6.250% * 11.3144% (0.09 3.42 22.09) = 11.314% kept HN GLY 71 - HB3 GLN 102 6.250% * 7.3145% (0.64 0.32 0.02) = 7.314% kept HN LYS+ 108 - HD3 PRO 52 6.250% * 2.2302% (0.07 0.96 8.68) = 2.230% kept HN GLY 71 - HB3 GLU- 56 6.250% * 0.6120% (0.86 0.02 0.02) = 0.612% HN ALA 103 - HB3 GLU- 56 6.250% * 0.5920% (0.83 0.02 0.11) = 0.592% HN GLU- 109 - HD3 PRO 52 6.250% * 0.4172% (0.03 0.39 0.16) = 0.417% HN LYS+ 108 - HB3 GLU- 56 6.250% * 0.4139% (0.58 0.02 0.02) = 0.414% HN LYS+ 108 - HB3 GLN 102 6.250% * 0.3063% (0.43 0.02 0.02) = 0.306% HN GLU- 109 - HB3 GLU- 56 6.250% * 0.1897% (0.27 0.02 0.02) = 0.190% HN GLU- 109 - HB3 GLN 102 6.250% * 0.1404% (0.20 0.02 0.02) = 0.140% HN GLY 71 - HD3 PRO 52 6.250% * 0.0684% (0.10 0.02 0.02) = 0.068% HN GLY 71 - HB3 GLN 16 6.250% * 0.0372% (0.05 0.02 0.02) = 0.037% HN ALA 103 - HB3 GLN 16 6.250% * 0.0360% (0.05 0.02 0.36) = 0.036% HN LYS+ 108 - HB3 GLN 16 6.250% * 0.0252% (0.04 0.02 0.38) = 0.025% HN GLU- 109 - HB3 GLN 16 6.250% * 0.0115% (0.02 0.02 0.02) = 0.012% Peak 3533 (8.79, 1.72, 31.20 ppm): 8 chemical-shift based assignments, quality = 0.439, support = 2.62, residual support = 7.49: HN PHE 34 - HB2 GLN 16 12.500% * 41.7741% (0.22 4.04 7.29) = 41.774% kept HN SER 69 - HB2 GLN 16 12.500% * 34.5297% (0.97 0.75 5.60) = 34.530% kept HN THR 95 - HD3 PRO 52 12.500% * 12.1275% (0.07 3.65 12.75) = 12.127% kept HN SER 69 - HD3 PRO 52 12.500% * 6.8323% (0.08 1.80 9.22) = 6.832% kept HN PHE 34 - HD3 PRO 52 12.500% * 2.7547% (0.02 3.23 9.66) = 2.755% kept HN ASN 57 - HD3 PRO 52 12.500% * 1.0325% (0.01 1.75 6.07) = 1.033% kept HN THR 95 - HB2 GLN 16 12.500% * 0.8059% (0.85 0.02 0.02) = 0.806% HN ASN 57 - HB2 GLN 16 12.500% * 0.1433% (0.15 0.02 0.02) = 0.143% Peak 3534 (8.50, 1.77, 31.52 ppm): 8 chemical-shift based assignments, quality = 0.0662, support = 3.0, residual support = 10.8: HN GLU- 18 - HD3 PRO 52 12.500% * 48.4844% (0.06 4.69 18.64) = 48.484% kept HN HIS+ 4 - HD3 PRO 52 12.500% * 26.9560% (0.09 1.64 5.56) = 26.956% kept HN GLU- 10 - HD3 PRO 52 12.500% * 17.2398% (0.08 1.23 1.32) = 17.240% kept HN GLY 92 - HD3 PRO 52 12.500% * 4.8288% (0.02 1.51 1.00) = 4.829% kept HN HIS+ 4 - HB2 ARG+ 84 12.500% * 0.9299% (0.26 0.02 0.02) = 0.930% HN GLU- 10 - HB2 ARG+ 84 12.500% * 0.7924% (0.22 0.02 0.02) = 0.792% HN GLU- 18 - HB2 ARG+ 84 12.500% * 0.5870% (0.16 0.02 0.02) = 0.587% HN GLY 92 - HB2 ARG+ 84 12.500% * 0.1816% (0.05 0.02 0.02) = 0.182% Peak 3535 (3.88, 2.58, 32.91 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.34) kept Peak 3536 (2.90, 2.91, 31.92 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.45) kept HB2 HIS+ 98 - HB2 HIS+ 98 (0.38) kept Peak 3537 (1.63, 2.91, 31.92 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 3538 (1.36, 2.91, 31.92 ppm): 22 chemical-shift based assignments, quality = 0.325, support = 4.18, residual support = 53.9: HG13 ILE 19 - HD3 PRO 52 4.545% * 15.5757% (0.41 4.51 55.16) = 15.576% kept HB3 LYS+ 20 - HD3 PRO 52 4.545% * 15.2951% (0.40 4.60 48.41) = 15.295% kept HG LEU 74 - HD3 PRO 52 4.545% * 14.9045% (0.25 7.11 147.26) = 14.905% kept HG3 LYS+ 20 - HD3 PRO 52 4.545% * 10.3089% (0.29 4.27 48.41) = 10.309% kept HB2 LYS+ 20 - HD3 PRO 52 4.545% * 9.1787% (0.25 4.38 48.41) = 9.179% kept HG3 ARG+ 22 - HD3 PRO 52 4.545% * 9.0107% (0.43 2.52 3.94) = 9.011% kept HB2 LEU 17 - HD3 PRO 52 4.545% * 7.2810% (0.16 5.36 73.75) = 7.281% kept QB ALA 91 - HD3 PRO 52 4.545% * 5.9528% (0.47 1.51 4.93) = 5.953% kept HB2 LYS+ 120 - HD3 PRO 52 4.545% * 5.0739% (0.27 2.25 9.87) = 5.074% kept HB3 LYS+ 20 - HB2 HIS+ 98 4.545% * 2.3814% (0.38 0.74 0.69) = 2.381% kept QG2 THR 39 - HD3 PRO 52 4.545% * 1.3140% (0.29 0.54 0.82) = 1.314% kept HG LEU 74 - HB2 HIS+ 98 4.545% * 1.2654% (0.24 0.62 0.02) = 1.265% kept HB2 LYS+ 20 - HB2 HIS+ 98 4.545% * 1.0403% (0.24 0.51 0.69) = 1.040% kept QB ALA 11 - HD3 PRO 52 4.545% * 1.0248% (0.09 1.30 1.59) = 1.025% kept QB ALA 91 - HB2 HIS+ 98 4.545% * 0.0767% (0.46 0.02 0.02) = 0.077% HG3 ARG+ 22 - HB2 HIS+ 98 4.545% * 0.0694% (0.41 0.02 0.02) = 0.069% HG13 ILE 19 - HB2 HIS+ 98 4.545% * 0.0672% (0.40 0.02 0.55) = 0.067% QG2 THR 39 - HB2 HIS+ 98 4.545% * 0.0470% (0.28 0.02 0.02) = 0.047% HG3 LYS+ 20 - HB2 HIS+ 98 4.545% * 0.0470% (0.28 0.02 0.69) = 0.047% HB2 LYS+ 120 - HB2 HIS+ 98 4.545% * 0.0438% (0.26 0.02 0.02) = 0.044% HB2 LEU 17 - HB2 HIS+ 98 4.545% * 0.0264% (0.16 0.02 0.02) = 0.026% QB ALA 11 - HB2 HIS+ 98 4.545% * 0.0153% (0.09 0.02 0.02) = 0.015% Peak 3539 (0.74, 2.91, 31.92 ppm): 20 chemical-shift based assignments, quality = 0.334, support = 2.59, residual support = 33.9: QD1 ILE 68 - HD3 PRO 52 5.000% * 17.7942% (0.40 2.65 49.85) = 17.794% kept QD1 LEU 9 - HD3 PRO 52 5.000% * 17.1765% (0.46 2.21 18.97) = 17.176% kept HG3 LYS+ 66 - HD3 PRO 52 5.000% * 16.2762% (0.47 2.02 11.36) = 16.276% kept QD2 LEU 9 - HD3 PRO 52 5.000% * 11.6590% (0.40 1.74 18.97) = 11.659% kept HG LEU 74 - HD3 PRO 52 5.000% * 10.4725% (0.09 7.11 147.26) = 10.473% kept HG2 LYS+ 120 - HD3 PRO 52 5.000% * 8.7213% (0.33 1.58 9.87) = 8.721% kept QG2 ILE 48 - HD3 PRO 52 5.000% * 5.6750% (0.09 3.57 18.33) = 5.675% kept QG2 VAL 40 - HD3 PRO 52 5.000% * 3.8983% (0.29 0.80 0.02) = 3.898% kept HG12 ILE 100 - HD3 PRO 52 5.000% * 2.9264% (0.08 2.08 10.33) = 2.926% kept HG3 LYS+ 44 - HD3 PRO 52 5.000% * 2.8770% (0.19 0.87 1.28) = 2.877% kept HG LEU 74 - HB2 HIS+ 98 5.000% * 0.8891% (0.08 0.62 0.02) = 0.889% QD1 ILE 68 - HB2 HIS+ 98 5.000% * 0.5592% (0.38 0.09 1.52) = 0.559% HG2 LYS+ 120 - HB2 HIS+ 98 5.000% * 0.4200% (0.32 0.08 0.02) = 0.420% HG3 LYS+ 66 - HB2 HIS+ 98 5.000% * 0.1564% (0.46 0.02 0.02) = 0.156% QD1 LEU 9 - HB2 HIS+ 98 5.000% * 0.1509% (0.44 0.02 0.02) = 0.151% QD2 LEU 9 - HB2 HIS+ 98 5.000% * 0.1306% (0.38 0.02 0.02) = 0.131% QG2 VAL 40 - HB2 HIS+ 98 5.000% * 0.0948% (0.28 0.02 0.02) = 0.095% HG3 LYS+ 44 - HB2 HIS+ 98 5.000% * 0.0643% (0.19 0.02 0.02) = 0.064% QG2 ILE 48 - HB2 HIS+ 98 5.000% * 0.0309% (0.09 0.02 0.02) = 0.031% HG12 ILE 100 - HB2 HIS+ 98 5.000% * 0.0274% (0.08 0.02 0.02) = 0.027% Peak 3540 (3.16, 3.15, 31.92 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.50) kept HB3 HIS+ 98 - HB3 HIS+ 98 (0.29) kept Peak 3541 (1.64, 3.15, 31.92 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 3542 (1.36, 3.15, 31.92 ppm): 22 chemical-shift based assignments, quality = 0.347, support = 4.14, residual support = 53.3: HG13 ILE 19 - HD3 PRO 52 4.545% * 15.3893% (0.43 4.51 55.16) = 15.389% kept HB3 LYS+ 20 - HD3 PRO 52 4.545% * 15.1121% (0.42 4.60 48.41) = 15.112% kept HG LEU 74 - HD3 PRO 52 4.545% * 14.7262% (0.26 7.11 147.26) = 14.726% kept HG3 LYS+ 20 - HD3 PRO 52 4.545% * 10.1855% (0.30 4.27 48.41) = 10.186% kept HB2 LYS+ 20 - HD3 PRO 52 4.545% * 9.0688% (0.26 4.38 48.41) = 9.069% kept HG3 ARG+ 22 - HD3 PRO 52 4.545% * 8.9029% (0.45 2.52 3.94) = 8.903% kept HB2 LEU 17 - HD3 PRO 52 4.545% * 7.1939% (0.17 5.36 73.75) = 7.194% kept QB ALA 91 - HD3 PRO 52 4.545% * 5.8815% (0.49 1.51 4.93) = 5.882% kept HB2 LYS+ 120 - HD3 PRO 52 4.545% * 5.0132% (0.28 2.25 9.87) = 5.013% kept HB3 LYS+ 20 - HB3 HIS+ 98 4.545% * 2.9185% (0.50 0.74 0.69) = 2.919% kept HG LEU 74 - HB3 HIS+ 98 4.545% * 1.5458% (0.31 0.63 0.02) = 1.546% kept QG2 THR 39 - HD3 PRO 52 4.545% * 1.2983% (0.30 0.54 0.82) = 1.298% kept HB2 LYS+ 20 - HB3 HIS+ 98 4.545% * 1.2744% (0.31 0.52 0.69) = 1.274% kept QB ALA 11 - HD3 PRO 52 4.545% * 1.0126% (0.10 1.30 1.59) = 1.013% kept QB ALA 91 - HB3 HIS+ 98 4.545% * 0.0932% (0.59 0.02 0.02) = 0.093% HG3 ARG+ 22 - HB3 HIS+ 98 4.545% * 0.0843% (0.53 0.02 0.02) = 0.084% HG13 ILE 19 - HB3 HIS+ 98 4.545% * 0.0815% (0.52 0.02 0.55) = 0.082% QG2 THR 39 - HB3 HIS+ 98 4.545% * 0.0570% (0.36 0.02 0.02) = 0.057% HG3 LYS+ 20 - HB3 HIS+ 98 4.545% * 0.0570% (0.36 0.02 0.69) = 0.057% HB2 LYS+ 120 - HB3 HIS+ 98 4.545% * 0.0532% (0.34 0.02 0.02) = 0.053% HB2 LEU 17 - HB3 HIS+ 98 4.545% * 0.0321% (0.20 0.02 0.02) = 0.032% QB ALA 11 - HB3 HIS+ 98 4.545% * 0.0186% (0.12 0.02 0.02) = 0.019% Peak 3543 (0.74, 3.15, 31.92 ppm): 20 chemical-shift based assignments, quality = 0.354, support = 2.56, residual support = 33.4: QD1 ILE 68 - HD3 PRO 52 5.000% * 17.5406% (0.42 2.65 49.85) = 17.541% kept QD1 LEU 9 - HD3 PRO 52 5.000% * 16.9317% (0.48 2.21 18.97) = 16.932% kept HG3 LYS+ 66 - HD3 PRO 52 5.000% * 16.0443% (0.50 2.02 11.36) = 16.044% kept QD2 LEU 9 - HD3 PRO 52 5.000% * 11.4929% (0.42 1.74 18.97) = 11.493% kept HG LEU 74 - HD3 PRO 52 5.000% * 10.3233% (0.09 7.11 147.26) = 10.323% kept HG2 LYS+ 120 - HD3 PRO 52 5.000% * 8.5970% (0.34 1.58 9.87) = 8.597% kept QG2 ILE 48 - HD3 PRO 52 5.000% * 5.5941% (0.10 3.57 18.33) = 5.594% kept QG2 VAL 40 - HD3 PRO 52 5.000% * 3.8427% (0.30 0.80 0.02) = 3.843% kept HG12 ILE 100 - HD3 PRO 52 5.000% * 2.8847% (0.09 2.08 10.33) = 2.885% kept HG3 LYS+ 44 - HD3 PRO 52 5.000% * 2.8360% (0.21 0.87 1.28) = 2.836% kept HG LEU 74 - HB3 HIS+ 98 5.000% * 1.0837% (0.11 0.63 0.02) = 1.084% kept QD1 LEU 9 - HB3 HIS+ 98 5.000% * 1.0319% (0.58 0.11 0.02) = 1.032% kept QD1 ILE 68 - HB3 HIS+ 98 5.000% * 0.6773% (0.50 0.09 1.52) = 0.677% HG2 LYS+ 120 - HB3 HIS+ 98 5.000% * 0.5087% (0.41 0.08 0.02) = 0.509% HG3 LYS+ 66 - HB3 HIS+ 98 5.000% * 0.1894% (0.60 0.02 0.02) = 0.189% QD2 LEU 9 - HB3 HIS+ 98 5.000% * 0.1582% (0.50 0.02 0.02) = 0.158% QG2 VAL 40 - HB3 HIS+ 98 5.000% * 0.1149% (0.36 0.02 0.02) = 0.115% HG3 LYS+ 44 - HB3 HIS+ 98 5.000% * 0.0779% (0.25 0.02 0.02) = 0.078% QG2 ILE 48 - HB3 HIS+ 98 5.000% * 0.0375% (0.12 0.02 0.02) = 0.037% HG12 ILE 100 - HB3 HIS+ 98 5.000% * 0.0332% (0.10 0.02 0.02) = 0.033% Peak 3544 (4.92, 3.15, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.533, support = 3.14, residual support = 17.7: O HA HIS+ 98 - HB3 HIS+ 98 16.667% * 76.8317% (0.56 10.0 3.25 19.89) = 76.832% kept HA ALA 33 - HD3 PRO 52 16.667% * 10.3965% (0.42 1.0 3.66 17.10) = 10.396% kept HA GLN 102 - HD3 PRO 52 16.667% * 6.6263% (0.42 1.0 2.33 8.09) = 6.626% kept HA HIS+ 98 - HD3 PRO 52 16.667% * 6.0098% (0.47 1.0 1.87 2.32) = 6.010% kept HA GLN 102 - HB3 HIS+ 98 16.667% * 0.0678% (0.50 1.0 0.02 0.02) = 0.068% HA ALA 33 - HB3 HIS+ 98 16.667% * 0.0678% (0.50 1.0 0.02 0.02) = 0.068% Peak 3545 (8.31, 3.15, 31.92 ppm): 16 chemical-shift based assignments, quality = 0.422, support = 2.03, residual support = 7.14: HN VAL 99 - HB3 HIS+ 98 6.250% * 35.5586% (0.53 3.18 9.46) = 35.559% kept HN ALA 91 - HD3 PRO 52 6.250% * 17.8773% (0.45 1.91 4.93) = 17.877% kept HN VAL 99 - HD3 PRO 52 6.250% * 13.4647% (0.45 1.44 3.23) = 13.465% kept HN LEU 9 - HD3 PRO 52 6.250% * 11.2395% (0.38 1.41 18.97) = 11.239% kept HN ASP- 28 - HD3 PRO 52 6.250% * 6.3057% (0.22 1.35 3.83) = 6.306% kept HN ASN 76 - HD3 PRO 52 6.250% * 5.5871% (0.28 0.95 0.79) = 5.587% kept HN HIS+ 8 - HD3 PRO 52 6.250% * 3.9460% (0.21 0.92 0.11) = 3.946% kept HN GLY 114 - HD3 PRO 52 6.250% * 2.6079% (0.22 0.56 1.37) = 2.608% kept HN GLY 114 - HB3 HIS+ 98 6.250% * 1.4323% (0.27 0.26 0.02) = 1.432% kept HN ASN 89 - HD3 PRO 52 6.250% * 1.1729% (0.08 0.73 0.12) = 1.173% kept HN ALA 91 - HB3 HIS+ 98 6.250% * 0.2236% (0.53 0.02 0.02) = 0.224% HN LEU 9 - HB3 HIS+ 98 6.250% * 0.1905% (0.46 0.02 0.02) = 0.191% HN ASN 76 - HB3 HIS+ 98 6.250% * 0.1411% (0.34 0.02 0.02) = 0.141% HN ASP- 28 - HB3 HIS+ 98 6.250% * 0.1118% (0.27 0.02 0.02) = 0.112% HN HIS+ 8 - HB3 HIS+ 98 6.250% * 0.1025% (0.25 0.02 0.02) = 0.102% HN ASN 89 - HB3 HIS+ 98 6.250% * 0.0385% (0.09 0.02 0.02) = 0.038% Peak 3546 (9.46, 3.15, 31.92 ppm): 2 chemical-shift based assignments, quality = 0.453, support = 2.93, residual support = 19.1: O HN HIS+ 98 - HB3 HIS+ 98 50.000% * 95.7131% (0.46 10.0 3.01 19.89) = 95.713% kept HN HIS+ 98 - HD3 PRO 52 50.000% * 4.2869% (0.38 1.0 1.07 2.32) = 4.287% kept Peak 3547 (4.92, 2.91, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.427, support = 3.11, residual support = 17.3: O HA HIS+ 98 - HB2 HIS+ 98 16.667% * 72.6990% (0.44 10.0 3.25 19.89) = 72.699% kept HA ALA 33 - HD3 PRO 52 16.667% * 12.0871% (0.40 1.0 3.66 17.10) = 12.087% kept HA GLN 102 - HD3 PRO 52 16.667% * 7.7039% (0.40 1.0 2.33 8.09) = 7.704% kept HA HIS+ 98 - HD3 PRO 52 16.667% * 6.9871% (0.45 1.0 1.87 2.32) = 6.987% kept HA ALA 33 - HB2 HIS+ 98 16.667% * 0.4587% (0.38 1.0 0.14 0.02) = 0.459% HA GLN 102 - HB2 HIS+ 98 16.667% * 0.0642% (0.38 1.0 0.02 0.02) = 0.064% Peak 3548 (8.31, 2.91, 31.92 ppm): 16 chemical-shift based assignments, quality = 0.364, support = 1.95, residual support = 7.0: HN VAL 99 - HB2 HIS+ 98 6.250% * 31.0902% (0.41 3.18 9.46) = 31.090% kept HN ALA 91 - HD3 PRO 52 6.250% * 19.2414% (0.43 1.91 4.93) = 19.241% kept HN VAL 99 - HD3 PRO 52 6.250% * 14.4922% (0.43 1.44 3.23) = 14.492% kept HN LEU 9 - HD3 PRO 52 6.250% * 12.0971% (0.36 1.41 18.97) = 12.097% kept HN ASP- 28 - HD3 PRO 52 6.250% * 6.7869% (0.21 1.35 3.83) = 6.787% kept HN ASN 76 - HD3 PRO 52 6.250% * 6.0134% (0.27 0.95 0.79) = 6.013% kept HN HIS+ 8 - HD3 PRO 52 6.250% * 4.2471% (0.19 0.92 0.11) = 4.247% kept HN GLY 114 - HD3 PRO 52 6.250% * 2.8069% (0.21 0.56 1.37) = 2.807% kept HN ASN 89 - HD3 PRO 52 6.250% * 1.2624% (0.07 0.73 0.12) = 1.262% kept HN GLY 114 - HB2 HIS+ 98 6.250% * 1.2546% (0.21 0.26 0.02) = 1.255% kept HN ALA 91 - HB2 HIS+ 98 6.250% * 0.1958% (0.41 0.02 0.02) = 0.196% HN LEU 9 - HB2 HIS+ 98 6.250% * 0.1669% (0.35 0.02 0.02) = 0.167% HN ASN 76 - HB2 HIS+ 98 6.250% * 0.1236% (0.26 0.02 0.02) = 0.124% HN ASP- 28 - HB2 HIS+ 98 6.250% * 0.0979% (0.21 0.02 0.02) = 0.098% HN HIS+ 8 - HB2 HIS+ 98 6.250% * 0.0898% (0.19 0.02 0.02) = 0.090% HN ASN 89 - HB2 HIS+ 98 6.250% * 0.0337% (0.07 0.02 0.02) = 0.034% Peak 3549 (9.47, 2.91, 31.92 ppm): 4 chemical-shift based assignments, quality = 0.461, support = 2.93, residual support = 19.0: O HN HIS+ 98 - HB2 HIS+ 98 25.000% * 94.7432% (0.46 10.0 3.03 19.89) = 94.743% kept HN HIS+ 98 - HD3 PRO 52 25.000% * 5.2140% (0.47 1.0 1.07 2.32) = 5.214% kept HN ALA 70 - HD3 PRO 52 25.000% * 0.0217% (0.11 1.0 0.02 0.02) = 0.022% HN ALA 70 - HB2 HIS+ 98 25.000% * 0.0211% (0.10 1.0 0.02 0.02) = 0.021% Peak 3550 (6.97, 2.97, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.183, support = 4.26, residual support = 130.0: HD22 ASN 57 - HD3 PRO 52 50.000% * 50.9110% (0.30 1.53 6.07) = 50.911% kept HE21 GLN 16 - HD3 PRO 52 50.000% * 49.0890% (0.06 7.09 258.54) = 49.089% kept Peak 3551 (4.57, 2.97, 30.54 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 3552 (4.36, 3.04, 29.47 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 3553 (7.50, 3.04, 29.47 ppm): 6 chemical-shift based assignments, quality = 0.639, support = 2.84, residual support = 53.3: O HE3 TRP 51 - HB2 TRP 51 16.667% * 77.4446% (0.70 10.0 2.40 41.48) = 77.445% kept HE21 GLN 16 - HB2 TRP 51 16.667% * 10.5898% (0.72 1.0 2.64 6.21) = 10.590% kept HE21 GLN 16 - HD3 PRO 52 16.667% * 7.1736% (0.18 1.0 7.09 258.54) = 7.174% kept HE3 TRP 51 - HD3 PRO 52 16.667% * 4.4344% (0.18 1.0 4.54 45.43) = 4.434% kept HN ASP- 82 - HD3 PRO 52 16.667% * 0.3362% (0.05 1.0 1.24 0.65) = 0.336% HN ASP- 82 - HB2 TRP 51 16.667% * 0.0215% (0.19 1.0 0.02 0.02) = 0.022% Peak 3554 (7.51, 3.70, 29.45 ppm): 9 chemical-shift based assignments, quality = 0.125, support = 4.85, residual support = 177.1: HE21 GLN 16 - HD3 PRO 52 11.111% * 49.0764% (0.15 7.09 258.54) = 49.076% kept HE3 TRP 51 - HD3 PRO 52 11.111% * 16.7637% (0.08 4.54 45.43) = 16.764% kept HE21 GLN 16 - HD2 PRO 52 11.111% * 14.7259% (0.16 1.97 258.54) = 14.726% kept HE3 TRP 51 - HD2 PRO 52 11.111% * 9.8785% (0.08 2.48 45.43) = 9.878% kept HN ASP- 82 - HD3 PRO 52 11.111% * 6.0746% (0.10 1.24 0.65) = 6.075% kept HN ASP- 82 - HD2 PRO 52 11.111% * 1.7033% (0.11 0.32 0.65) = 1.703% kept HE21 GLN 16 - HB2 HIS+ 4 11.111% * 0.7929% (0.84 0.02 0.02) = 0.793% HN ASP- 82 - HB2 HIS+ 4 11.111% * 0.5620% (0.60 0.02 0.02) = 0.562% HE3 TRP 51 - HB2 HIS+ 4 11.111% * 0.4228% (0.45 0.02 0.02) = 0.423% Peak 3555 (4.37, 3.70, 29.45 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 3556 (8.23, 2.24, 29.25 ppm): 24 chemical-shift based assignments, quality = 0.257, support = 2.0, residual support = 6.48: HN SER 49 - HB2 GLU- 50 4.167% * 31.5469% (0.53 1.62 2.92) = 31.547% kept HN VAL 105 - HD3 PRO 52 4.167% * 10.9586% (0.08 3.85 15.14) = 10.959% kept HN GLY 58 - HB2 GLU- 50 4.167% * 10.9373% (0.46 0.65 0.10) = 10.937% kept HN GLY 58 - HD3 PRO 52 4.167% * 8.3477% (0.07 3.06 6.47) = 8.348% kept HN SER 49 - HD3 PRO 52 4.167% * 8.0742% (0.09 2.56 5.77) = 8.074% kept HN LEU 67 - HD3 PRO 52 4.167% * 6.4801% (0.06 2.77 17.22) = 6.480% kept HN VAL 94 - HD3 PRO 52 4.167% * 6.0103% (0.08 2.03 20.40) = 6.010% kept HN GLU- 45 - HD3 PRO 52 4.167% * 4.5293% (0.06 2.19 8.08) = 4.529% kept HN LYS+ 81 - HD3 PRO 52 4.167% * 3.9462% (0.06 1.68 1.80) = 3.946% kept HN ALA 11 - HD3 PRO 52 4.167% * 1.7212% (0.06 0.73 1.59) = 1.721% kept HN MET 118 - HD3 PRO 52 4.167% * 1.5782% (0.07 0.64 0.02) = 1.578% kept HN GLU- 12 - HD3 PRO 52 4.167% * 1.5486% (0.05 0.80 0.47) = 1.549% kept HN THR 106 - HD3 PRO 52 4.167% * 1.3788% (0.02 2.31 5.35) = 1.379% kept HN LYS+ 117 - HD3 PRO 52 4.167% * 0.3936% (0.02 0.52 0.02) = 0.394% HN VAL 94 - HB2 GLU- 50 4.167% * 0.3649% (0.50 0.02 0.02) = 0.365% HN VAL 105 - HB2 GLU- 50 4.167% * 0.3514% (0.48 0.02 0.02) = 0.351% HN MET 118 - HB2 GLU- 50 4.167% * 0.3055% (0.42 0.02 0.02) = 0.305% HN LEU 67 - HB2 GLU- 50 4.167% * 0.2889% (0.40 0.02 0.02) = 0.289% HN LYS+ 81 - HB2 GLU- 50 4.167% * 0.2889% (0.40 0.02 0.02) = 0.289% HN ALA 11 - HB2 GLU- 50 4.167% * 0.2889% (0.40 0.02 0.02) = 0.289% HN GLU- 45 - HB2 GLU- 50 4.167% * 0.2551% (0.35 0.02 0.02) = 0.255% HN GLU- 12 - HB2 GLU- 50 4.167% * 0.2381% (0.33 0.02 0.02) = 0.238% HN LYS+ 117 - HB2 GLU- 50 4.167% * 0.0937% (0.13 0.02 0.02) = 0.094% HN THR 106 - HB2 GLU- 50 4.167% * 0.0737% (0.10 0.02 0.02) = 0.074% Peak 3557 (7.79, 2.24, 29.25 ppm): 12 chemical-shift based assignments, quality = 0.0859, support = 2.84, residual support = 79.1: HE21 GLN 16 - HB2 GLU- 50 8.333% * 25.5396% (0.17 1.69 1.55) = 25.540% kept HE21 GLN 16 - HD3 PRO 52 8.333% * 17.3382% (0.03 7.09 258.54) = 17.338% kept HN THR 46 - HD3 PRO 52 8.333% * 15.6591% (0.09 2.03 1.11) = 15.659% kept HE22 GLN 16 - HD3 PRO 52 8.333% * 12.9360% (0.04 3.97 258.54) = 12.936% kept HN ALA 93 - HD3 PRO 52 8.333% * 10.4280% (0.07 1.60 1.10) = 10.428% kept HN VAL 87 - HD3 PRO 52 8.333% * 9.0208% (0.09 1.15 1.00) = 9.021% kept HN LYS+ 55 - HD3 PRO 52 8.333% * 5.4951% (0.04 1.50 1.11) = 5.495% kept HN VAL 87 - HB2 GLU- 50 8.333% * 0.9714% (0.56 0.02 0.02) = 0.971% HN THR 46 - HB2 GLU- 50 8.333% * 0.9522% (0.55 0.02 0.02) = 0.952% HN ALA 93 - HB2 GLU- 50 8.333% * 0.8060% (0.46 0.02 0.02) = 0.806% HN LYS+ 55 - HB2 GLU- 50 8.333% * 0.4513% (0.26 0.02 0.02) = 0.451% HE22 GLN 16 - HB2 GLU- 50 8.333% * 0.4022% (0.23 0.02 1.55) = 0.402% Peak 3558 (7.79, 2.04, 29.25 ppm): 6 chemical-shift based assignments, quality = 0.043, support = 3.4, residual support = 111.0: HE21 GLN 16 - HD3 PRO 52 16.667% * 24.4623% (0.02 7.09 258.54) = 24.462% kept HN THR 46 - HD3 PRO 52 16.667% * 22.0933% (0.06 2.03 1.11) = 22.093% kept HE22 GLN 16 - HD3 PRO 52 16.667% * 18.2513% (0.03 3.97 258.54) = 18.251% kept HN ALA 93 - HD3 PRO 52 16.667% * 14.7128% (0.05 1.60 1.10) = 14.713% kept HN VAL 87 - HD3 PRO 52 16.667% * 12.7273% (0.07 1.15 1.00) = 12.727% kept HN LYS+ 55 - HD3 PRO 52 16.667% * 7.7529% (0.03 1.50 1.11) = 7.753% kept Peak 3559 (4.23, 2.04, 29.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 3560 (3.85, 2.04, 29.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 3561 (4.24, 2.24, 29.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 3562 (3.86, 2.24, 29.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 3563 (8.57, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.379, support = 1.9, residual support = 2.52: HN THR 39 - HB THR 38 25.000% * 40.5914% (0.37 2.33 5.22) = 40.591% kept HN VAL 73 - HB THR 38 25.000% * 33.4914% (0.41 1.73 0.64) = 33.491% kept HN VAL 80 - HB THR 38 25.000% * 25.8169% (0.37 1.48 0.74) = 25.817% kept HN LYS+ 20 - HB THR 38 25.000% * 0.1003% (0.11 0.02 0.02) = 0.100% Peak 3564 (0.69, 3.92, 69.47 ppm): 9 chemical-shift based assignments, quality = 0.271, support = 1.44, residual support = 3.29: QG2 VAL 94 - HB THR 96 11.111% * 27.4705% (0.27 1.83 3.57) = 27.470% kept QD1 ILE 19 - HB THR 96 11.111% * 26.4792% (0.28 1.66 4.60) = 26.479% kept HG12 ILE 19 - HB THR 96 11.111% * 21.3167% (0.26 1.48 4.60) = 21.317% kept HB2 LEU 9 - HB THR 96 11.111% * 15.5297% (0.28 1.00 0.68) = 15.530% kept HG LEU 67 - HB THR 96 11.111% * 4.4146% (0.28 0.28 0.02) = 4.415% kept HG2 PRO 59 - HB THR 96 11.111% * 4.2935% (0.28 0.28 0.02) = 4.293% kept QG2 ILE 101 - HB THR 96 11.111% * 0.2097% (0.19 0.02 0.02) = 0.210% QG2 ILE 48 - HB THR 96 11.111% * 0.1683% (0.15 0.02 0.02) = 0.168% QG1 VAL 62 - HB THR 96 11.111% * 0.1179% (0.11 0.02 0.02) = 0.118% Peak 3565 (2.73, 1.38, 29.95 ppm): 7 chemical-shift based assignments, quality = 0.689, support = 2.18, residual support = 25.1: O HE3 LYS+ 20 - HD3 LYS+ 20 14.286% * 58.7991% (0.65 10.0 1.00 16.39) = 58.799% kept HD3 PRO 52 - HD3 LYS+ 20 14.286% * 31.2093% (0.73 1.0 4.71 48.41) = 31.209% kept HB3 PHE 21 - HD3 LYS+ 20 14.286% * 9.4921% (0.81 1.0 1.30 4.11) = 9.492% kept HB3 ASP- 115 - HD3 LYS+ 20 14.286% * 0.1539% (0.85 1.0 0.02 0.10) = 0.154% HA1 GLY 58 - HD3 LYS+ 20 14.286% * 0.1474% (0.82 1.0 0.02 0.02) = 0.147% HB3 HIS+ 6 - HD3 LYS+ 20 14.286% * 0.1232% (0.68 1.0 0.02 0.02) = 0.123% HB2 HIS+ 5 - HD3 LYS+ 20 14.286% * 0.0749% (0.42 1.0 0.02 0.02) = 0.075% Peak 3567 (2.74, 1.41, 29.99 ppm): 16 chemical-shift based assignments, quality = 0.75, support = 2.0, residual support = 23.7: O HE3 LYS+ 20 - HD3 LYS+ 20 6.250% * 64.3360% (0.79 10.0 1.00 16.39) = 64.336% kept HD3 PRO 52 - HD3 LYS+ 20 6.250% * 26.5564% (0.70 1.0 4.71 48.41) = 26.556% kept HB3 PHE 21 - HD3 LYS+ 20 6.250% * 7.3433% (0.70 1.0 1.30 4.11) = 7.343% kept HD3 PRO 52 - HD3 LYS+ 113 6.250% * 1.1522% (0.20 1.0 0.70 2.45) = 1.152% kept HB2 HIS+ 5 - HD3 LYS+ 20 6.250% * 0.1228% (0.76 1.0 0.02 0.02) = 0.123% HA1 GLY 58 - HD3 LYS+ 20 6.250% * 0.1227% (0.76 1.0 0.02 0.02) = 0.123% HB3 ASP- 115 - HD3 LYS+ 20 6.250% * 0.0892% (0.55 1.0 0.02 0.10) = 0.089% HB3 ASN 15 - HD3 LYS+ 20 6.250% * 0.0443% (0.27 1.0 0.02 0.16) = 0.044% HB3 HIS+ 6 - HD3 LYS+ 20 6.250% * 0.0401% (0.25 1.0 0.02 0.02) = 0.040% HE3 LYS+ 20 - HD3 LYS+ 113 6.250% * 0.0376% (0.23 1.0 0.02 0.02) = 0.038% HB2 HIS+ 5 - HD3 LYS+ 113 6.250% * 0.0359% (0.22 1.0 0.02 0.02) = 0.036% HA1 GLY 58 - HD3 LYS+ 113 6.250% * 0.0359% (0.22 1.0 0.02 0.02) = 0.036% HB3 PHE 21 - HD3 LYS+ 113 6.250% * 0.0329% (0.20 1.0 0.02 0.02) = 0.033% HB3 ASP- 115 - HD3 LYS+ 113 6.250% * 0.0261% (0.16 1.0 0.02 0.02) = 0.026% HB3 ASN 15 - HD3 LYS+ 113 6.250% * 0.0130% (0.08 1.0 0.02 0.02) = 0.013% HB3 HIS+ 6 - HD3 LYS+ 113 6.250% * 0.0117% (0.07 1.0 0.02 0.02) = 0.012% Peak 3568 (9.53, 1.94, 32.81 ppm): 7 chemical-shift based assignments, quality = 0.0795, support = 3.42, residual support = 36.1: HE1 TRP 51 - HD3 PRO 52 14.286% * 79.4451% (0.06 4.24 45.43) = 79.445% kept HE1 TRP 51 - HB3 LYS+ 55 14.286% * 17.4681% (0.19 0.27 0.02) = 17.468% kept HE1 TRP 51 - HB3 PRO 35 14.286% * 1.1523% (0.17 0.02 0.02) = 1.152% kept HE1 TRP 51 - HB VAL 13 14.286% * 0.6965% (0.10 0.02 2.00) = 0.696% HE1 TRP 51 - HB VAL 122 14.286% * 0.6426% (0.10 0.02 0.02) = 0.643% HE1 TRP 51 - HB2 PRO 116 14.286% * 0.4044% (0.06 0.02 0.02) = 0.404% HE1 TRP 51 - HB3 MET 118 14.286% * 0.1911% (0.03 0.02 0.02) = 0.191% Peak 3569 (9.53, 1.78, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.0712, support = 3.37, residual support = 35.9: HE1 TRP 51 - HD3 PRO 52 20.000% * 78.9991% (0.04 4.24 45.43) = 78.999% kept HE1 TRP 51 - HB2 LYS+ 117 20.000% * 9.6017% (0.19 0.11 0.02) = 9.602% kept HE1 TRP 51 - HB3 LYS+ 117 20.000% * 8.9079% (0.18 0.11 0.02) = 8.908% kept HE1 TRP 51 - HB3 LYS+ 63 20.000% * 1.9489% (0.21 0.02 0.02) = 1.949% kept HE1 TRP 51 - HB3 PRO 116 20.000% * 0.5425% (0.06 0.02 0.02) = 0.543% Peak 3570 (7.41, 1.79, 32.50 ppm): 15 chemical-shift based assignments, quality = 0.432, support = 2.79, residual support = 85.5: HE21 GLN 16 - HD3 PRO 52 6.667% * 32.8281% (0.14 7.09 258.54) = 32.828% kept HE21 GLN 16 - HB3 PRO 116 6.667% * 15.1013% (0.96 0.47 0.02) = 15.101% kept HE21 GLN 16 - HB3 LYS+ 63 6.667% * 14.1598% (0.63 0.67 0.02) = 14.160% kept HE21 GLN 16 - HB2 LYS+ 117 6.667% * 12.2687% (0.54 0.68 0.10) = 12.269% kept HE21 GLN 16 - HB3 LYS+ 117 6.667% * 11.7932% (0.52 0.68 0.10) = 11.793% kept HN THR 61 - HD3 PRO 52 6.667% * 5.9618% (0.08 2.12 9.87) = 5.962% kept HN GLU- 64 - HB3 LYS+ 63 6.667% * 3.0369% (0.33 0.27 0.02) = 3.037% kept HN THR 61 - HB3 LYS+ 63 6.667% * 2.4839% (0.38 0.19 0.48) = 2.484% kept HN GLU- 64 - HD3 PRO 52 6.667% * 0.8289% (0.07 0.34 0.19) = 0.829% HN THR 61 - HB3 PRO 116 6.667% * 0.3929% (0.59 0.02 0.02) = 0.393% HN GLU- 64 - HB3 PRO 116 6.667% * 0.3408% (0.51 0.02 0.02) = 0.341% HN THR 61 - HB2 LYS+ 117 6.667% * 0.2195% (0.33 0.02 0.02) = 0.219% HN THR 61 - HB3 LYS+ 117 6.667% * 0.2109% (0.31 0.02 0.02) = 0.211% HN GLU- 64 - HB2 LYS+ 117 6.667% * 0.1904% (0.28 0.02 0.02) = 0.190% HN GLU- 64 - HB3 LYS+ 117 6.667% * 0.1829% (0.27 0.02 0.02) = 0.183% Peak 3571 (7.92, 2.28, 33.13 ppm): 2 chemical-shift based assignments, quality = 0.394, support = 3.19, residual support = 168.4: HE22 GLN 16 - HD3 PRO 52 50.000% * 63.9752% (0.36 3.97 258.54) = 63.975% kept HE22 GLN 16 - HB VAL 80 50.000% * 36.0248% (0.45 1.82 8.35) = 36.025% kept Peak 3572 (8.24, 1.83, 32.48 ppm): 98 chemical-shift based assignments, quality = 0.158, support = 1.69, residual support = 8.53: O HN VAL 105 - HB2 PRO 104 1.020% * 35.9845% (0.15 10.0 1.51 2.81) = 35.985% kept HN GLY 58 - HD3 PRO 52 1.020% * 7.2159% (0.15 1.0 3.06 6.47) = 7.216% kept HN LEU 67 - HD3 PRO 52 1.020% * 6.4864% (0.15 1.0 2.77 17.22) = 6.486% kept HN GLY 58 - HB2 PRO 59 1.020% * 5.7488% (0.40 1.0 0.91 0.02) = 5.749% kept HN SER 49 - HD3 PRO 52 1.020% * 5.7398% (0.14 1.0 2.56 5.77) = 5.740% kept HN GLY 58 - HB3 PRO 59 1.020% * 5.3669% (0.37 1.0 0.91 0.02) = 5.367% kept HN LYS+ 81 - HD3 PRO 52 1.020% * 3.9501% (0.15 1.0 1.68 1.80) = 3.950% kept HN VAL 105 - HD3 PRO 52 1.020% * 3.7417% (0.06 1.0 3.85 15.14) = 3.742% kept HN THR 106 - HB2 PRO 104 1.020% * 3.6976% (0.19 1.0 1.21 0.02) = 3.698% kept HN THR 106 - HD3 PRO 52 1.020% * 2.8734% (0.08 1.0 2.31 5.35) = 2.873% kept HN VAL 94 - HD3 PRO 52 1.020% * 2.1550% (0.07 1.0 2.03 20.40) = 2.155% kept HN GLU- 12 - HD3 PRO 52 1.020% * 1.7950% (0.14 1.0 0.80 0.47) = 1.795% kept HN GLN 16 - HD3 PRO 52 1.020% * 1.6445% (0.03 1.0 3.51 258.54) = 1.644% kept HN MET 118 - HD3 PRO 52 1.020% * 1.5044% (0.15 1.0 0.64 0.02) = 1.504% kept HN MET 118 - HB3 LYS+ 117 1.020% * 1.4340% (0.14 1.0 0.63 0.02) = 1.434% kept HN VAL 94 - HB3 PRO 59 1.020% * 1.3302% (0.17 1.0 0.50 0.81) = 1.330% kept HN MET 118 - HB2 LYS+ 117 1.020% * 1.2159% (0.12 1.0 0.63 0.02) = 1.216% kept HN VAL 94 - HB2 PRO 59 1.020% * 1.1707% (0.18 1.0 0.41 0.81) = 1.171% kept HN GLU- 45 - HD3 PRO 52 1.020% * 1.1533% (0.03 1.0 2.19 8.08) = 1.153% kept HN LYS+ 81 - HB2 PRO 104 1.020% * 0.8617% (0.36 1.0 0.15 0.02) = 0.862% HN ASP- 115 - HD3 PRO 52 1.020% * 0.7224% (0.07 1.0 0.68 0.02) = 0.722% HN ALA 11 - HD3 PRO 52 1.020% * 0.4833% (0.04 1.0 0.73 1.59) = 0.483% HN LEU 67 - HB2 PRO 104 1.020% * 0.4350% (0.36 1.0 0.08 0.02) = 0.435% HN MET 118 - HB2 PRO 59 1.020% * 0.1264% (0.40 1.0 0.02 0.02) = 0.126% HN LEU 67 - HB2 PRO 59 1.020% * 0.1256% (0.40 1.0 0.02 0.02) = 0.126% HN LYS+ 81 - HB2 PRO 59 1.020% * 0.1256% (0.40 1.0 0.02 0.02) = 0.126% HN GLU- 12 - HB2 PRO 59 1.020% * 0.1199% (0.38 1.0 0.02 0.02) = 0.120% HN SER 49 - HB2 PRO 59 1.020% * 0.1199% (0.38 1.0 0.02 0.02) = 0.120% HN MET 118 - HB3 PRO 59 1.020% * 0.1180% (0.37 1.0 0.02 0.02) = 0.118% HN LYS+ 81 - HB3 PRO 59 1.020% * 0.1173% (0.37 1.0 0.02 0.02) = 0.117% HN LEU 67 - HB3 PRO 59 1.020% * 0.1173% (0.37 1.0 0.02 0.02) = 0.117% HN MET 118 - HB2 PRO 104 1.020% * 0.1156% (0.36 1.0 0.02 0.02) = 0.116% HN GLY 58 - HB2 PRO 104 1.020% * 0.1156% (0.36 1.0 0.02 0.02) = 0.116% HN GLU- 12 - HB3 PRO 59 1.020% * 0.1119% (0.35 1.0 0.02 0.02) = 0.112% HN SER 49 - HB3 PRO 59 1.020% * 0.1119% (0.35 1.0 0.02 0.02) = 0.112% HN GLU- 12 - HB2 PRO 104 1.020% * 0.1096% (0.35 1.0 0.02 0.02) = 0.110% HN SER 49 - HB2 PRO 104 1.020% * 0.1096% (0.35 1.0 0.02 0.02) = 0.110% HN THR 106 - HB2 PRO 59 1.020% * 0.0667% (0.21 1.0 0.02 0.02) = 0.067% HN THR 106 - HB3 PRO 59 1.020% * 0.0622% (0.20 1.0 0.02 0.02) = 0.062% HN ASP- 115 - HB2 PRO 59 1.020% * 0.0568% (0.18 1.0 0.02 0.02) = 0.057% HN ASP- 115 - HB3 PRO 59 1.020% * 0.0530% (0.17 1.0 0.02 0.02) = 0.053% HN VAL 105 - HB2 PRO 59 1.020% * 0.0521% (0.16 1.0 0.02 0.02) = 0.052% HN ASP- 115 - HB2 PRO 104 1.020% * 0.0519% (0.16 1.0 0.02 0.02) = 0.052% HN VAL 94 - HB2 PRO 104 1.020% * 0.0519% (0.16 1.0 0.02 0.89) = 0.052% HN VAL 105 - HB3 PRO 59 1.020% * 0.0486% (0.15 1.0 0.02 0.02) = 0.049% HN GLY 58 - HB3 LYS+ 117 1.020% * 0.0453% (0.14 1.0 0.02 0.02) = 0.045% HN LEU 67 - HB3 LYS+ 117 1.020% * 0.0450% (0.14 1.0 0.02 0.02) = 0.045% HN LYS+ 81 - HB3 LYS+ 117 1.020% * 0.0450% (0.14 1.0 0.02 0.02) = 0.045% HN GLU- 12 - HB3 LYS+ 117 1.020% * 0.0430% (0.14 1.0 0.02 0.02) = 0.043% HN SER 49 - HB3 LYS+ 117 1.020% * 0.0430% (0.14 1.0 0.02 0.02) = 0.043% HN GLY 58 - HB2 LYS+ 117 1.020% * 0.0384% (0.12 1.0 0.02 0.02) = 0.038% HN LYS+ 81 - HB2 LYS+ 117 1.020% * 0.0382% (0.12 1.0 0.02 0.02) = 0.038% HN LEU 67 - HB2 LYS+ 117 1.020% * 0.0382% (0.12 1.0 0.02 0.02) = 0.038% HN GLU- 12 - HB2 LYS+ 117 1.020% * 0.0365% (0.12 1.0 0.02 0.02) = 0.036% HN SER 49 - HB2 LYS+ 117 1.020% * 0.0365% (0.12 1.0 0.02 0.02) = 0.036% HN ALA 11 - HB2 PRO 59 1.020% * 0.0352% (0.11 1.0 0.02 0.02) = 0.035% HN HIS+ 7 - HD3 PRO 52 1.020% * 0.0351% (0.02 1.0 0.11 0.02) = 0.035% HN ALA 11 - HB3 PRO 59 1.020% * 0.0329% (0.10 1.0 0.02 0.02) = 0.033% HN ALA 11 - HB2 PRO 104 1.020% * 0.0322% (0.10 1.0 0.02 0.02) = 0.032% HN GLU- 45 - HB2 PRO 59 1.020% * 0.0282% (0.09 1.0 0.02 0.02) = 0.028% HN MET 118 - HB3 LYS+ 63 1.020% * 0.0272% (0.09 1.0 0.02 0.02) = 0.027% HN GLY 58 - HB3 LYS+ 63 1.020% * 0.0272% (0.09 1.0 0.02 0.02) = 0.027% HN LYS+ 81 - HB3 LYS+ 63 1.020% * 0.0270% (0.09 1.0 0.02 0.02) = 0.027% HN LEU 67 - HB3 LYS+ 63 1.020% * 0.0270% (0.09 1.0 0.02 0.02) = 0.027% HN GLU- 45 - HB3 PRO 59 1.020% * 0.0263% (0.08 1.0 0.02 0.02) = 0.026% HN GLU- 45 - HB2 PRO 104 1.020% * 0.0258% (0.08 1.0 0.02 0.02) = 0.026% HN GLU- 12 - HB3 LYS+ 63 1.020% * 0.0258% (0.08 1.0 0.02 0.02) = 0.026% HN SER 49 - HB3 LYS+ 63 1.020% * 0.0258% (0.08 1.0 0.02 0.02) = 0.026% HN GLN 16 - HB2 PRO 59 1.020% * 0.0251% (0.08 1.0 0.02 0.75) = 0.025% HN THR 106 - HB3 LYS+ 117 1.020% * 0.0239% (0.08 1.0 0.02 0.02) = 0.024% HN GLN 16 - HB3 PRO 59 1.020% * 0.0234% (0.07 1.0 0.02 0.75) = 0.023% HN GLN 16 - HB2 PRO 104 1.020% * 0.0229% (0.07 1.0 0.02 0.02) = 0.023% HN VAL 94 - HB3 LYS+ 117 1.020% * 0.0204% (0.06 1.0 0.02 0.02) = 0.020% HN ASP- 115 - HB3 LYS+ 117 1.020% * 0.0204% (0.06 1.0 0.02 0.02) = 0.020% HN THR 106 - HB2 LYS+ 117 1.020% * 0.0203% (0.06 1.0 0.02 0.02) = 0.020% HN VAL 105 - HB3 LYS+ 117 1.020% * 0.0187% (0.06 1.0 0.02 0.02) = 0.019% HN ASP- 115 - HB2 LYS+ 117 1.020% * 0.0173% (0.05 1.0 0.02 0.02) = 0.017% HN VAL 94 - HB2 LYS+ 117 1.020% * 0.0173% (0.05 1.0 0.02 0.02) = 0.017% HN HIS+ 7 - HB2 PRO 59 1.020% * 0.0172% (0.05 1.0 0.02 0.02) = 0.017% HN HIS+ 7 - HB3 PRO 59 1.020% * 0.0160% (0.05 1.0 0.02 0.02) = 0.016% HN VAL 105 - HB2 LYS+ 117 1.020% * 0.0158% (0.05 1.0 0.02 0.02) = 0.016% HN HIS+ 7 - HB2 PRO 104 1.020% * 0.0157% (0.05 1.0 0.02 0.02) = 0.016% HN THR 106 - HB3 LYS+ 63 1.020% * 0.0143% (0.05 1.0 0.02 0.02) = 0.014% HN ALA 11 - HB3 LYS+ 117 1.020% * 0.0126% (0.04 1.0 0.02 0.02) = 0.013% HN VAL 94 - HB3 LYS+ 63 1.020% * 0.0122% (0.04 1.0 0.02 0.02) = 0.012% HN ASP- 115 - HB3 LYS+ 63 1.020% * 0.0122% (0.04 1.0 0.02 0.02) = 0.012% HN VAL 105 - HB3 LYS+ 63 1.020% * 0.0112% (0.04 1.0 0.02 0.02) = 0.011% HN ALA 11 - HB2 LYS+ 117 1.020% * 0.0107% (0.03 1.0 0.02 0.02) = 0.011% HN GLU- 45 - HB3 LYS+ 117 1.020% * 0.0101% (0.03 1.0 0.02 0.02) = 0.010% HN GLN 16 - HB3 LYS+ 117 1.020% * 0.0090% (0.03 1.0 0.02 0.10) = 0.009% HN GLU- 45 - HB2 LYS+ 117 1.020% * 0.0086% (0.03 1.0 0.02 0.02) = 0.009% HN GLN 16 - HB2 LYS+ 117 1.020% * 0.0076% (0.02 1.0 0.02 0.10) = 0.008% HN ALA 11 - HB3 LYS+ 63 1.020% * 0.0076% (0.02 1.0 0.02 0.02) = 0.008% HN HIS+ 7 - HB3 LYS+ 117 1.020% * 0.0062% (0.02 1.0 0.02 0.02) = 0.006% HN GLU- 45 - HB3 LYS+ 63 1.020% * 0.0061% (0.02 1.0 0.02 0.02) = 0.006% HN GLN 16 - HB3 LYS+ 63 1.020% * 0.0054% (0.02 1.0 0.02 0.02) = 0.005% HN HIS+ 7 - HB2 LYS+ 117 1.020% * 0.0052% (0.02 1.0 0.02 0.02) = 0.005% HN HIS+ 7 - HB3 LYS+ 63 1.020% * 0.0037% (0.01 1.0 0.02 0.02) = 0.004% Peak 3573 (8.42, 1.82, 32.48 ppm): 48 chemical-shift based assignments, quality = 0.138, support = 2.6, residual support = 19.9: HN ARG+ 53 - HD3 PRO 52 2.083% * 36.8328% (0.13 4.66 21.15) = 36.833% kept HN GLU- 75 - HD3 PRO 52 2.083% * 18.8330% (0.13 2.30 3.08) = 18.833% kept HN HIS+ 14 - HD3 PRO 52 2.083% * 9.4209% (0.15 1.04 0.62) = 9.421% kept HN HIS+ 14 - HB3 PRO 116 2.083% * 8.1183% (0.30 0.44 0.23) = 8.118% kept HN LEU 74 - HD3 PRO 52 2.083% * 7.7885% (0.03 3.84 147.26) = 7.788% kept HN HIS+ 14 - HB3 LYS+ 117 2.083% * 4.5043% (0.33 0.22 0.02) = 4.504% kept HN HIS+ 14 - HB2 LYS+ 117 2.083% * 4.0756% (0.30 0.22 0.02) = 4.076% kept HN HIS+ 6 - HB3 LYS+ 117 2.083% * 0.4106% (0.33 0.02 0.02) = 0.411% HN HIS+ 6 - HB3 PRO 116 2.083% * 0.3728% (0.30 0.02 0.02) = 0.373% HN HIS+ 6 - HB2 LYS+ 117 2.083% * 0.3715% (0.30 0.02 0.02) = 0.372% HN GLU- 75 - HB3 LYS+ 117 2.083% * 0.3691% (0.29 0.02 0.02) = 0.369% HN CYS 123 - HB3 LYS+ 117 2.083% * 0.3691% (0.29 0.02 0.02) = 0.369% HN HIS+ 6 - HB2 PRO 59 2.083% * 0.3671% (0.29 0.02 0.02) = 0.367% HN HIS+ 14 - HB2 PRO 59 2.083% * 0.3671% (0.29 0.02 0.02) = 0.367% HN ARG+ 53 - HB3 LYS+ 117 2.083% * 0.3570% (0.29 0.02 0.02) = 0.357% HN CYS 123 - HB3 PRO 116 2.083% * 0.3351% (0.27 0.02 0.02) = 0.335% HN GLU- 75 - HB3 PRO 116 2.083% * 0.3351% (0.27 0.02 0.02) = 0.335% HN GLU- 75 - HB2 LYS+ 117 2.083% * 0.3340% (0.27 0.02 0.02) = 0.334% HN CYS 123 - HB2 LYS+ 117 2.083% * 0.3340% (0.27 0.02 0.02) = 0.334% HN CYS 123 - HB2 PRO 59 2.083% * 0.3300% (0.26 0.02 0.02) = 0.330% HN GLU- 75 - HB2 PRO 59 2.083% * 0.3300% (0.26 0.02 0.02) = 0.330% HN ARG+ 53 - HB3 PRO 116 2.083% * 0.3241% (0.26 0.02 0.02) = 0.324% HN ARG+ 53 - HB2 LYS+ 117 2.083% * 0.3230% (0.26 0.02 0.02) = 0.323% HN ARG+ 53 - HB2 PRO 59 2.083% * 0.3191% (0.25 0.02 0.02) = 0.319% HN HIS+ 6 - HB3 LYS+ 63 2.083% * 0.3092% (0.25 0.02 0.02) = 0.309% HN HIS+ 14 - HB3 LYS+ 63 2.083% * 0.3092% (0.25 0.02 0.02) = 0.309% HN HIS+ 6 - HB3 PRO 59 2.083% * 0.2913% (0.23 0.02 0.02) = 0.291% HN HIS+ 14 - HB3 PRO 59 2.083% * 0.2913% (0.23 0.02 0.02) = 0.291% HN CYS 123 - HB3 LYS+ 63 2.083% * 0.2779% (0.22 0.02 0.02) = 0.278% HN GLU- 75 - HB3 LYS+ 63 2.083% * 0.2779% (0.22 0.02 0.02) = 0.278% HN ARG+ 53 - HB3 LYS+ 63 2.083% * 0.2688% (0.21 0.02 0.02) = 0.269% HN GLU- 75 - HB3 PRO 59 2.083% * 0.2618% (0.21 0.02 0.02) = 0.262% HN CYS 123 - HB3 PRO 59 2.083% * 0.2618% (0.21 0.02 0.02) = 0.262% HN ARG+ 53 - HB3 PRO 59 2.083% * 0.2533% (0.20 0.02 0.02) = 0.253% HN HIS+ 6 - HD3 PRO 52 2.083% * 0.1818% (0.15 0.02 0.02) = 0.182% HN HIS+ 6 - HB2 PRO 104 2.083% * 0.1752% (0.14 0.02 0.02) = 0.175% HN HIS+ 14 - HB2 PRO 104 2.083% * 0.1752% (0.14 0.02 0.02) = 0.175% HN CYS 123 - HD3 PRO 52 2.083% * 0.1634% (0.13 0.02 0.02) = 0.163% HN CYS 123 - HB2 PRO 104 2.083% * 0.1574% (0.13 0.02 0.02) = 0.157% HN GLU- 75 - HB2 PRO 104 2.083% * 0.1574% (0.13 0.02 0.02) = 0.157% HN ARG+ 53 - HB2 PRO 104 2.083% * 0.1523% (0.12 0.02 0.02) = 0.152% HN LEU 74 - HB3 LYS+ 117 2.083% * 0.0916% (0.07 0.02 0.02) = 0.092% HN LEU 74 - HB3 PRO 116 2.083% * 0.0832% (0.07 0.02 0.02) = 0.083% HN LEU 74 - HB2 LYS+ 117 2.083% * 0.0829% (0.07 0.02 0.02) = 0.083% HN LEU 74 - HB2 PRO 59 2.083% * 0.0819% (0.07 0.02 0.02) = 0.082% HN LEU 74 - HB3 LYS+ 63 2.083% * 0.0690% (0.06 0.02 0.02) = 0.069% HN LEU 74 - HB3 PRO 59 2.083% * 0.0650% (0.05 0.02 0.02) = 0.065% HN LEU 74 - HB2 PRO 104 2.083% * 0.0391% (0.03 0.02 0.46) = 0.039% 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): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 3576 (3.85, 1.95, 32.81 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 3577 (8.27, 2.26, 32.16 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 2.07, residual support = 92.5: HN GLN 16 - HD3 PRO 52 3.704% * 34.6767% (0.22 3.51 258.54) = 34.677% kept HN ASP- 28 - HD3 PRO 52 3.704% * 12.6456% (0.21 1.35 3.83) = 12.646% kept HN THR 106 - HD3 PRO 52 3.704% * 11.1927% (0.11 2.31 5.35) = 11.193% kept HN ASN 89 - HD3 PRO 52 3.704% * 9.3291% (0.28 0.73 0.12) = 9.329% kept HN HIS+ 8 - HD3 PRO 52 3.704% * 9.0823% (0.22 0.92 0.11) = 9.082% kept HN LEU 9 - HD3 PRO 52 3.704% * 7.4862% (0.12 1.41 18.97) = 7.486% kept HN ALA 91 - HD3 PRO 52 3.704% * 6.8623% (0.08 1.91 4.93) = 6.862% kept HN ASP- 115 - HD3 PRO 52 3.704% * 3.9447% (0.13 0.68 0.02) = 3.945% kept HN GLN 16 - HB2 PRO 86 3.704% * 1.8309% (0.14 0.29 0.02) = 1.831% kept HN HIS+ 7 - HD3 PRO 52 3.704% * 1.2277% (0.25 0.11 0.02) = 1.228% kept HN ASN 89 - HG3 MET 118 3.704% * 0.1635% (0.18 0.02 0.02) = 0.163% HN ASN 89 - HB2 PRO 86 3.704% * 0.1618% (0.18 0.02 0.02) = 0.162% HN HIS+ 7 - HG3 MET 118 3.704% * 0.1431% (0.16 0.02 0.02) = 0.143% HN HIS+ 7 - HB2 PRO 86 3.704% * 0.1416% (0.16 0.02 0.02) = 0.142% HN GLN 16 - HG3 MET 118 3.704% * 0.1261% (0.14 0.02 0.71) = 0.126% HN HIS+ 8 - HG3 MET 118 3.704% * 0.1261% (0.14 0.02 0.02) = 0.126% HN HIS+ 8 - HB2 PRO 86 3.704% * 0.1248% (0.14 0.02 0.02) = 0.125% HN ASP- 28 - HG3 MET 118 3.704% * 0.1198% (0.13 0.02 0.02) = 0.120% HN ASP- 28 - HB2 PRO 86 3.704% * 0.1186% (0.13 0.02 0.02) = 0.119% HN ASP- 115 - HG3 MET 118 3.704% * 0.0740% (0.08 0.02 0.02) = 0.074% HN ASP- 115 - HB2 PRO 86 3.704% * 0.0732% (0.08 0.02 0.02) = 0.073% HN LEU 9 - HG3 MET 118 3.704% * 0.0678% (0.07 0.02 0.02) = 0.068% HN LEU 9 - HB2 PRO 86 3.704% * 0.0671% (0.07 0.02 0.02) = 0.067% HN THR 106 - HG3 MET 118 3.704% * 0.0619% (0.07 0.02 0.02) = 0.062% HN THR 106 - HB2 PRO 86 3.704% * 0.0613% (0.07 0.02 0.02) = 0.061% HN ALA 91 - HG3 MET 118 3.704% * 0.0459% (0.05 0.02 0.02) = 0.046% HN ALA 91 - HB2 PRO 86 3.704% * 0.0454% (0.05 0.02 0.02) = 0.045% Peak 3578 (0.72, 2.35, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.201, support = 2.68, residual support = 27.4: QG2 ILE 48 - HD3 PRO 52 8.333% * 18.9695% (0.26 3.57 18.33) = 18.970% kept QD1 ILE 68 - HD3 PRO 52 8.333% * 12.0088% (0.22 2.65 49.85) = 12.009% kept QG2 ILE 101 - HD3 PRO 52 8.333% * 10.4092% (0.23 2.19 15.01) = 10.409% kept HG2 LYS+ 120 - HD3 PRO 52 8.333% * 8.3988% (0.26 1.58 9.87) = 8.399% kept QD2 LEU 9 - HD3 PRO 52 8.333% * 7.8683% (0.22 1.74 18.97) = 7.868% kept QD1 LEU 9 - HD3 PRO 52 8.333% * 7.4325% (0.17 2.21 18.97) = 7.432% kept HG LEU 67 - HD3 PRO 52 8.333% * 6.7483% (0.13 2.54 17.22) = 6.748% kept HG LEU 74 - HD3 PRO 52 8.333% * 6.4519% (0.04 7.11 147.26) = 6.452% kept HB2 LEU 9 - HD3 PRO 52 8.333% * 6.3659% (0.14 2.20 18.97) = 6.366% kept HG2 PRO 59 - HD3 PRO 52 8.333% * 5.9267% (0.14 2.05 3.31) = 5.927% kept HG3 LYS+ 66 - HD3 PRO 52 8.333% * 4.9356% (0.12 2.02 11.36) = 4.936% kept QG2 VAL 40 - HD3 PRO 52 8.333% * 4.4845% (0.28 0.80 0.02) = 4.485% kept Peak 3579 (0.91, 2.35, 31.84 ppm): 15 chemical-shift based assignments, quality = 0.213, support = 3.52, residual support = 42.4: HG LEU 74 - HD3 PRO 52 6.667% * 16.6592% (0.17 7.11 147.26) = 16.659% kept HG13 ILE 68 - HD3 PRO 52 6.667% * 12.7204% (0.26 3.60 49.85) = 12.720% kept QD1 LEU 67 - HD3 PRO 52 6.667% * 10.4816% (0.24 3.19 17.22) = 10.482% kept QG2 VAL 73 - HD3 PRO 52 6.667% * 9.8562% (0.25 2.89 10.98) = 9.856% kept QG2 VAL 105 - HD3 PRO 52 6.667% * 8.3198% (0.21 2.91 15.14) = 8.320% kept QD1 LEU 17 - HD3 PRO 52 6.667% * 7.1373% (0.10 5.32 73.75) = 7.137% kept HD3 LYS+ 120 - HD3 PRO 52 6.667% * 6.9204% (0.25 2.03 9.87) = 6.920% kept QG1 VAL 47 - HD3 PRO 52 6.667% * 6.2140% (0.22 2.07 4.29) = 6.214% kept QG2 VAL 99 - HD3 PRO 52 6.667% * 6.0889% (0.24 1.85 3.23) = 6.089% kept HG2 LYS+ 78 - HD3 PRO 52 6.667% * 5.4605% (0.26 1.55 2.50) = 5.461% kept QG1 VAL 105 - HD3 PRO 52 6.667% * 3.3835% (0.09 2.79 15.14) = 3.383% kept QG2 VAL 87 - HD3 PRO 52 6.667% * 2.8697% (0.25 0.84 1.00) = 2.870% kept QD1 ILE 100 - HD3 PRO 52 6.667% * 2.5672% (0.11 1.72 10.33) = 2.567% kept QG1 VAL 80 - HD3 PRO 52 6.667% * 1.3038% (0.10 0.97 2.16) = 1.304% kept QG1 VAL 122 - HD3 PRO 52 6.667% * 0.0175% (0.07 0.02 0.02) = 0.018% Peak 3580 (2.07, 2.06, 32.18 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 3581 (0.96, 2.06, 32.18 ppm): 16 chemical-shift based assignments, quality = 0.111, support = 3.49, residual support = 56.2: O QG2 VAL 62 - HB VAL 62 6.250% * 35.2448% (0.08 10.0 2.04 21.87) = 35.245% kept HG LEU 74 - HD3 PRO 52 6.250% * 23.5698% (0.15 1.0 7.11 147.26) = 23.570% kept QG2 ILE 29 - HD3 PRO 52 6.250% * 7.8099% (0.14 1.0 2.67 34.15) = 7.810% kept HG12 ILE 68 - HD3 PRO 52 6.250% * 7.6371% (0.14 1.0 2.61 49.85) = 7.637% kept HG12 ILE 29 - HD3 PRO 52 6.250% * 7.1411% (0.11 1.0 3.00 34.15) = 7.141% kept QD1 LEU 17 - HD3 PRO 52 6.250% * 5.3595% (0.05 1.0 5.32 73.75) = 5.360% kept QG2 VAL 62 - HD3 PRO 52 6.250% * 3.4180% (0.12 1.0 1.33 9.00) = 3.418% kept QG1 VAL 105 - HD3 PRO 52 6.250% * 3.1449% (0.05 1.0 2.79 15.14) = 3.145% kept HG3 LYS+ 63 - HD3 PRO 52 6.250% * 2.7075% (0.16 1.0 0.78 0.02) = 2.707% kept HG3 LYS+ 63 - HB VAL 62 6.250% * 2.1499% (0.11 1.0 0.90 7.14) = 2.150% kept HG LEU 74 - HB VAL 62 6.250% * 1.6748% (0.11 1.0 0.74 0.21) = 1.675% kept QG2 ILE 29 - HB VAL 62 6.250% * 0.0403% (0.09 1.0 0.02 0.02) = 0.040% HG12 ILE 68 - HB VAL 62 6.250% * 0.0403% (0.09 1.0 0.02 0.02) = 0.040% HG12 ILE 29 - HB VAL 62 6.250% * 0.0328% (0.08 1.0 0.02 0.02) = 0.033% QG1 VAL 105 - HB VAL 62 6.250% * 0.0155% (0.04 1.0 0.02 0.02) = 0.016% QD1 LEU 17 - HB VAL 62 6.250% * 0.0139% (0.03 1.0 0.02 0.02) = 0.014% Peak 3582 (0.75, 2.06, 32.18 ppm): 18 chemical-shift based assignments, quality = 0.108, support = 2.66, residual support = 36.7: HG3 LYS+ 66 - HD3 PRO 52 5.556% * 17.2354% (0.17 2.02 11.36) = 17.235% kept QD1 LEU 9 - HD3 PRO 52 5.556% * 15.2263% (0.14 2.21 18.97) = 15.226% kept HG LEU 74 - HD3 PRO 52 5.556% * 15.1026% (0.04 7.11 147.26) = 15.103% kept QD1 ILE 68 - HD3 PRO 52 5.556% * 12.6307% (0.09 2.65 49.85) = 12.631% kept HG12 ILE 100 - HD3 PRO 52 5.556% * 10.7562% (0.10 2.08 10.33) = 10.756% kept QD2 LEU 9 - HD3 PRO 52 5.556% * 8.2759% (0.09 1.74 18.97) = 8.276% kept HG3 LYS+ 44 - HD3 PRO 52 5.556% * 7.4106% (0.17 0.87 1.28) = 7.411% kept HG2 LYS+ 120 - HD3 PRO 52 5.556% * 5.1823% (0.07 1.58 9.87) = 5.182% kept QD1 LEU 9 - HB VAL 62 5.556% * 3.2555% (0.09 0.69 0.42) = 3.256% kept QG2 VAL 40 - HD3 PRO 52 5.556% * 2.1194% (0.05 0.80 0.02) = 2.119% kept QD2 LEU 9 - HB VAL 62 5.556% * 1.2795% (0.07 0.39 0.42) = 1.280% kept HG LEU 74 - HB VAL 62 5.556% * 1.0731% (0.03 0.74 0.21) = 1.073% kept HG3 LYS+ 44 - HB VAL 62 5.556% * 0.1171% (0.12 0.02 0.02) = 0.117% HG3 LYS+ 66 - HB VAL 62 5.556% * 0.1171% (0.12 0.02 0.02) = 0.117% HG12 ILE 100 - HB VAL 62 5.556% * 0.0712% (0.07 0.02 0.02) = 0.071% QD1 ILE 68 - HB VAL 62 5.556% * 0.0656% (0.07 0.02 0.02) = 0.066% HG2 LYS+ 120 - HB VAL 62 5.556% * 0.0451% (0.04 0.02 0.02) = 0.045% QG2 VAL 40 - HB VAL 62 5.556% * 0.0365% (0.04 0.02 0.02) = 0.036% 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): 28 chemical-shift based assignments, quality = 0.0645, support = 2.72, residual support = 26.6: QG2 ILE 48 - HD3 PRO 52 3.571% * 18.1826% (0.10 3.57 18.33) = 18.183% kept QG2 ILE 101 - HD3 PRO 52 3.571% * 10.3846% (0.09 2.19 15.01) = 10.385% kept QD1 ILE 68 - HD3 PRO 52 3.571% * 9.0546% (0.06 2.65 49.85) = 9.055% kept HG LEU 67 - HD3 PRO 52 3.571% * 7.5907% (0.06 2.54 17.22) = 7.591% kept HB2 LEU 9 - HD3 PRO 52 3.571% * 7.0657% (0.06 2.20 18.97) = 7.066% kept HG2 LYS+ 120 - HD3 PRO 52 3.571% * 6.6796% (0.08 1.58 9.87) = 6.680% kept HG2 PRO 59 - HD3 PRO 52 3.571% * 6.5783% (0.06 2.05 3.31) = 6.578% kept QD2 LEU 9 - HD3 PRO 52 3.571% * 5.9327% (0.06 1.74 18.97) = 5.933% kept HG LEU 74 - HD3 PRO 52 3.571% * 5.5894% (0.01 7.11 147.26) = 5.589% kept QD1 LEU 9 - HD3 PRO 52 3.571% * 5.2426% (0.04 2.21 18.97) = 5.243% kept QD1 ILE 19 - HD3 PRO 52 3.571% * 4.2976% (0.02 4.64 55.16) = 4.298% kept QG2 VAL 40 - HD3 PRO 52 3.571% * 3.6629% (0.09 0.80 0.02) = 3.663% kept HG3 LYS+ 66 - HD3 PRO 52 3.571% * 3.3006% (0.03 2.02 11.36) = 3.301% kept QG2 VAL 94 - HD3 PRO 52 3.571% * 2.6291% (0.01 3.68 20.40) = 2.629% kept QD2 LEU 9 - HB2 HIS+ 8 3.571% * 1.0825% (0.09 0.24 2.02) = 1.082% kept HB2 LEU 9 - HB2 HIS+ 8 3.571% * 1.0149% (0.08 0.24 2.02) = 1.015% kept QD1 LEU 9 - HB2 HIS+ 8 3.571% * 0.7502% (0.06 0.24 2.02) = 0.750% QG2 ILE 48 - HB2 HIS+ 8 3.571% * 0.1362% (0.13 0.02 0.02) = 0.136% QG2 ILE 101 - HB2 HIS+ 8 3.571% * 0.1265% (0.12 0.02 0.02) = 0.127% QG2 VAL 40 - HB2 HIS+ 8 3.571% * 0.1224% (0.12 0.02 0.02) = 0.122% HG LEU 74 - HB2 HIS+ 8 3.571% * 0.1193% (0.02 0.11 0.02) = 0.119% HG2 LYS+ 120 - HB2 HIS+ 8 3.571% * 0.1130% (0.11 0.02 0.02) = 0.113% QD1 ILE 68 - HB2 HIS+ 8 3.571% * 0.0913% (0.09 0.02 0.02) = 0.091% HG2 PRO 59 - HB2 HIS+ 8 3.571% * 0.0856% (0.08 0.02 0.02) = 0.086% HG LEU 67 - HB2 HIS+ 8 3.571% * 0.0799% (0.08 0.02 0.02) = 0.080% HG3 LYS+ 66 - HB2 HIS+ 8 3.571% * 0.0436% (0.04 0.02 0.02) = 0.044% QD1 ILE 19 - HB2 HIS+ 8 3.571% * 0.0247% (0.02 0.02 0.02) = 0.025% QG2 VAL 94 - HB2 HIS+ 8 3.571% * 0.0191% (0.02 0.02 0.02) = 0.019% Peak 3585 (0.55, 1.63, 32.60 ppm): 4 chemical-shift based assignments, quality = 0.0759, support = 1.71, residual support = 14.8: T QD1 ILE 101 - HD3 PRO 52 25.000% * 86.4169% (0.08 10.00 1.64 15.01) = 86.417% kept HG13 ILE 101 - HD3 PRO 52 25.000% * 12.0453% (0.07 1.00 2.41 15.01) = 12.045% kept T QD1 ILE 101 - HB2 HIS+ 8 25.000% * 1.4043% (0.10 10.00 0.02 0.02) = 1.404% kept HG13 ILE 101 - HB2 HIS+ 8 25.000% * 0.1334% (0.10 1.00 0.02 0.02) = 0.133% 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): 2 chemical-shift based assignments, quality = 0.0885, support = 2.65, residual support = 18.2: HG13 ILE 48 - HD3 PRO 52 50.000% * 99.0118% (0.09 2.68 18.33) = 99.012% kept HG13 ILE 48 - HB2 HIS+ 8 50.000% * 0.9882% (0.12 0.02 0.02) = 0.988% 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): 14 chemical-shift based assignments, quality = 0.0818, support = 5.0, residual support = 98.7: HG LEU 74 - HD3 PRO 52 7.143% * 41.0836% (0.10 7.11 147.26) = 41.084% kept HB ILE 68 - HD3 PRO 52 7.143% * 23.6698% (0.10 3.92 49.85) = 23.670% kept HB2 LEU 74 - HD3 PRO 52 7.143% * 16.9314% (0.06 4.63 147.26) = 16.931% kept HB3 LYS+ 66 - HD3 PRO 52 7.143% * 10.6252% (0.06 2.72 11.36) = 10.625% kept QG2 THR 106 - HD3 PRO 52 7.143% * 2.9719% (0.05 1.01 5.35) = 2.972% kept HG3 PRO 59 - HD3 PRO 52 7.143% * 2.3825% (0.02 2.00 3.31) = 2.383% kept HD2 LYS+ 111 - HD3 PRO 52 7.143% * 0.9500% (0.02 0.71 0.15) = 0.950% HG LEU 74 - HB2 HIS+ 8 7.143% * 0.8765% (0.13 0.11 0.02) = 0.877% HB ILE 68 - HB2 HIS+ 8 7.143% * 0.1611% (0.13 0.02 0.02) = 0.161% HB3 LYS+ 66 - HB2 HIS+ 8 7.143% * 0.1042% (0.09 0.02 0.02) = 0.104% HB2 LEU 74 - HB2 HIS+ 8 7.143% * 0.0977% (0.08 0.02 0.02) = 0.098% QG2 THR 106 - HB2 HIS+ 8 7.143% * 0.0784% (0.06 0.02 0.02) = 0.078% HD2 LYS+ 111 - HB2 HIS+ 8 7.143% * 0.0359% (0.03 0.02 0.02) = 0.036% HG3 PRO 59 - HB2 HIS+ 8 7.143% * 0.0319% (0.03 0.02 0.02) = 0.032% Peak 3590 (1.63, 1.63, 32.60 ppm): 2 diagonal assignments: HB2 HIS+ 8 - HB2 HIS+ 8 (0.02) kept HD3 PRO 52 - HD3 PRO 52 (0.02) kept 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): 16 chemical-shift based assignments, quality = 0.072, support = 2.35, residual support = 24.1: T HG LEU 90 - HD3 PRO 52 6.250% * 38.1977% (0.10 10.00 2.09 8.95) = 38.198% kept T HG3 LYS+ 55 - HD3 PRO 52 6.250% * 18.3596% (0.08 10.00 1.23 1.11) = 18.360% kept T HG LEU 74 - HD3 PRO 52 6.250% * 12.6515% (0.03 10.00 7.11 147.26) = 12.651% kept T HG3 LYS+ 108 - HD3 PRO 52 6.250% * 12.5299% (0.04 10.00 1.56 8.68) = 12.530% kept T HD3 LYS+ 113 - HD3 PRO 52 6.250% * 9.8822% (0.07 10.00 0.70 2.45) = 9.882% kept HB3 LYS+ 60 - HD3 PRO 52 6.250% * 4.2618% (0.09 1.00 2.31 6.52) = 4.262% kept HB3 LEU 67 - HD3 PRO 52 6.250% * 1.5884% (0.02 1.00 3.66 17.22) = 1.588% kept T HG LEU 74 - HB2 HIS+ 8 6.250% * 0.9601% (0.04 10.00 0.11 0.02) = 0.960% HD3 LYS+ 44 - HD3 PRO 52 6.250% * 0.6852% (0.04 1.00 0.86 1.28) = 0.685% T HG LEU 90 - HB2 HIS+ 8 6.250% * 0.5100% (0.13 10.00 0.02 0.02) = 0.510% T HG3 LYS+ 108 - HB2 HIS+ 8 6.250% * 0.2139% (0.05 10.00 0.02 0.02) = 0.214% HB3 LYS+ 60 - HB2 HIS+ 8 6.250% * 0.0492% (0.13 1.00 0.02 0.02) = 0.049% HG3 LYS+ 55 - HB2 HIS+ 8 6.250% * 0.0398% (0.10 1.00 0.02 0.02) = 0.040% HD3 LYS+ 113 - HB2 HIS+ 8 6.250% * 0.0378% (0.10 1.00 0.02 0.02) = 0.038% HD3 LYS+ 44 - HB2 HIS+ 8 6.250% * 0.0214% (0.05 1.00 0.02 0.02) = 0.021% HB3 LEU 67 - HB2 HIS+ 8 6.250% * 0.0116% (0.03 1.00 0.02 0.02) = 0.012% Peak 3593 (4.27, 1.63, 32.60 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 3594 (1.46, 1.61, 31.96 ppm): 6 chemical-shift based assignments, quality = 0.0319, support = 3.62, residual support = 48.5: T HG LEU 90 - HD3 PRO 52 16.667% * 37.6849% (0.03 10.00 2.09 8.95) = 37.685% kept T HG LEU 74 - HD3 PRO 52 16.667% * 28.5602% (0.02 10.00 7.11 147.26) = 28.560% kept HB3 LEU 67 - HD3 PRO 52 16.667% * 15.9463% (0.07 1.00 3.66 17.22) = 15.946% kept T HG3 LYS+ 55 - HD3 PRO 52 16.667% * 9.5509% (0.01 10.00 1.23 1.11) = 9.551% kept T QB ALA 70 - HD3 PRO 52 16.667% * 4.6747% (0.02 10.00 0.30 0.02) = 4.675% kept HB3 LYS+ 60 - HD3 PRO 52 16.667% * 3.5829% (0.02 1.00 2.31 6.52) = 3.583% kept Peak 3595 (4.29, 1.61, 31.95 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 3596 (4.59, 1.71, 32.48 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 3597 (1.45, 1.70, 32.48 ppm): 7 chemical-shift based assignments, quality = 0.0539, support = 3.06, residual support = 37.4: T HG LEU 90 - HD3 PRO 52 14.286% * 43.5120% (0.07 10.00 2.09 8.95) = 43.512% kept T HG LEU 74 - HD3 PRO 52 14.286% * 21.3423% (0.03 10.00 7.11 147.26) = 21.342% kept T HG3 LYS+ 55 - HD3 PRO 52 14.286% * 13.6501% (0.04 10.00 1.23 1.11) = 13.650% kept HB3 LEU 67 - HD3 PRO 52 14.286% * 8.4966% (0.07 1.00 3.66 17.22) = 8.497% kept T HD3 LYS+ 113 - HD3 PRO 52 14.286% * 6.9657% (0.03 10.00 0.70 2.45) = 6.966% kept HB3 LYS+ 60 - HD3 PRO 52 14.286% * 4.3636% (0.06 1.00 2.31 6.52) = 4.364% kept T QB ALA 70 - HD3 PRO 52 14.286% * 1.6697% (0.02 10.00 0.30 0.02) = 1.670% kept Peak 3598 (3.61, 2.18, 32.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.22) kept Peak 3599 (3.76, 1.85, 32.26 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 3600 (7.34, 7.37, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3601 (7.34, 7.31, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3602 (2.58, 2.58, 32.91 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.38) kept Peak 3603 (1.96, 2.58, 32.91 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 3604 (2.36, 2.36, 31.85 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.18) kept Peak 3605 (2.32, 2.32, 32.16 ppm): 3 diagonal assignments: HB3 PRO 86 - HB3 PRO 86 (0.68) kept HD3 PRO 52 - HD3 PRO 52 (0.18) kept HB2 PRO 86 - HB2 PRO 86 (0.09) kept Peak 3606 (1.96, 1.95, 32.25 ppm): 2 diagonal assignments: HB2 PRO 116 - HB2 PRO 116 (0.13) kept HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 3607 (1.96, 2.32, 32.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 3608 (2.36, 2.36, 34.32 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.31) kept Peak 3609 (9.04, 2.40, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.472, support = 1.73, residual support = 2.55: HN GLY 30 - HD3 PRO 52 50.000% * 74.6831% (0.47 2.09 2.42) = 74.683% kept HN THR 79 - HD3 PRO 52 50.000% * 25.3169% (0.49 0.67 2.95) = 25.317% kept Peak 3610 (7.59, 2.40, 34.10 ppm): 7 chemical-shift based assignments, quality = 0.397, support = 4.44, residual support = 123.1: HE21 GLN 16 - HD3 PRO 52 14.286% * 46.9572% (0.39 7.09 258.54) = 46.957% kept HD21 ASN 15 - HD3 PRO 52 14.286% * 20.9975% (0.51 2.46 5.01) = 20.997% kept HN LYS+ 78 - HD3 PRO 52 14.286% * 14.5579% (0.47 1.86 2.50) = 14.558% kept HN ASP- 25 - HD3 PRO 52 14.286% * 10.3216% (0.27 2.25 0.69) = 10.322% kept HD22 ASN 119 - HD3 PRO 52 14.286% * 3.4135% (0.13 1.57 1.80) = 3.414% kept HD21 ASN 57 - HD3 PRO 52 14.286% * 2.0548% (0.09 1.34 6.07) = 2.055% kept HN VAL 65 - HD3 PRO 52 14.286% * 1.6975% (0.13 0.78 0.02) = 1.698% kept Peak 3611 (6.71, 2.40, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.144, support = 1.7, residual support = 8.88: T QE TYR 83 - HD3 PRO 52 100.000% *100.0000% (0.14 10.00 1.70 8.88) = 100.000% kept Peak 3612 (4.56, 2.40, 34.10 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.12) kept Peak 3613 (2.40, 2.40, 34.10 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.33) kept Peak 3614 (7.36, 2.24, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.339, support = 4.94, residual support = 144.1: HE21 GLN 16 - HD3 PRO 52 5.556% * 52.5504% (0.39 7.09 258.54) = 52.550% kept HE22 GLN 102 - HD3 PRO 52 5.556% * 18.5756% (0.37 2.66 8.09) = 18.576% kept HE ARG+ 53 - HD3 PRO 52 5.556% * 15.2466% (0.35 2.33 21.15) = 15.247% kept HZ2 TRP 51 - HD3 PRO 52 5.556% * 6.2677% (0.09 3.73 45.43) = 6.268% kept HZ PHE 34 - HD3 PRO 52 5.556% * 3.6784% (0.09 2.19 9.66) = 3.678% kept QE PHE 34 - HD3 PRO 52 5.556% * 2.9946% (0.09 1.78 9.66) = 2.995% kept HE21 GLN 16 - HG3 MET 126 5.556% * 0.1693% (0.45 0.02 0.02) = 0.169% HE22 GLN 102 - HG3 MET 126 5.556% * 0.1592% (0.42 0.02 0.02) = 0.159% HE ARG+ 53 - HG3 MET 126 5.556% * 0.1496% (0.40 0.02 0.02) = 0.150% HZ2 TRP 51 - HG3 MET 126 5.556% * 0.0384% (0.10 0.02 0.02) = 0.038% QE PHE 34 - HG3 MET 126 5.556% * 0.0384% (0.10 0.02 0.02) = 0.038% HZ PHE 34 - HG3 MET 126 5.556% * 0.0384% (0.10 0.02 0.02) = 0.038% HE21 GLN 16 - HB2 LYS+ 113 5.556% * 0.0266% (0.07 0.02 0.02) = 0.027% HE22 GLN 102 - HB2 LYS+ 113 5.556% * 0.0251% (0.07 0.02 0.02) = 0.025% HE ARG+ 53 - HB2 LYS+ 113 5.556% * 0.0236% (0.06 0.02 0.02) = 0.024% HZ2 TRP 51 - HB2 LYS+ 113 5.556% * 0.0060% (0.02 0.02 0.27) = 0.006% HZ PHE 34 - HB2 LYS+ 113 5.556% * 0.0060% (0.02 0.02 0.02) = 0.006% QE PHE 34 - HB2 LYS+ 113 5.556% * 0.0060% (0.02 0.02 0.02) = 0.006% Peak 3615 (8.19, 2.24, 33.78 ppm): 21 chemical-shift based assignments, quality = 0.313, support = 2.29, residual support = 10.4: HN ALA 33 - HD3 PRO 52 4.762% * 44.1964% (0.35 3.59 17.10) = 44.196% kept HN LYS+ 120 - HD3 PRO 52 4.762% * 18.6946% (0.37 1.43 9.87) = 18.695% kept HN ASN 119 - HD3 PRO 52 4.762% * 15.9207% (0.39 1.16 1.80) = 15.921% kept HN GLU- 45 - HD3 PRO 52 4.762% * 7.7549% (0.10 2.19 8.08) = 7.755% kept HN SER 41 - HD3 PRO 52 4.762% * 5.0186% (0.15 0.94 0.80) = 5.019% kept HN LYS+ 117 - HD3 PRO 52 4.762% * 4.7634% (0.26 0.52 0.02) = 4.763% kept HN ALA 11 - HD3 PRO 52 4.762% * 2.0652% (0.08 0.73 1.59) = 2.065% kept HN ASN 119 - HG3 MET 126 4.762% * 0.3130% (0.44 0.02 0.02) = 0.313% HN LYS+ 120 - HG3 MET 126 4.762% * 0.2994% (0.42 0.02 0.02) = 0.299% HN ALA 33 - HG3 MET 126 4.762% * 0.2813% (0.40 0.02 0.02) = 0.281% HN LYS+ 117 - HG3 MET 126 4.762% * 0.2098% (0.30 0.02 0.02) = 0.210% HN SER 41 - HG3 MET 126 4.762% * 0.1217% (0.17 0.02 0.02) = 0.122% HN GLU- 45 - HG3 MET 126 4.762% * 0.0809% (0.11 0.02 0.02) = 0.081% HN ALA 11 - HG3 MET 126 4.762% * 0.0642% (0.09 0.02 0.02) = 0.064% HN ASN 119 - HB2 LYS+ 113 4.762% * 0.0493% (0.07 0.02 0.02) = 0.049% HN LYS+ 120 - HB2 LYS+ 113 4.762% * 0.0471% (0.07 0.02 0.02) = 0.047% HN ALA 33 - HB2 LYS+ 113 4.762% * 0.0443% (0.06 0.02 0.02) = 0.044% HN LYS+ 117 - HB2 LYS+ 113 4.762% * 0.0330% (0.05 0.02 0.02) = 0.033% HN SER 41 - HB2 LYS+ 113 4.762% * 0.0192% (0.03 0.02 0.02) = 0.019% HN GLU- 45 - HB2 LYS+ 113 4.762% * 0.0127% (0.02 0.02 0.02) = 0.013% HN ALA 11 - HB2 LYS+ 113 4.762% * 0.0101% (0.01 0.02 0.02) = 0.010% Peak 3616 (7.36, 2.11, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.246, support = 3.59, residual support = 96.9: O HE22 GLN 102 - HG3 GLN 102 8.333% * 37.6992% (0.19 10.0 1.38 19.26) = 37.699% kept HE21 GLN 16 - HD3 PRO 52 8.333% * 32.6825% (0.32 1.0 7.09 258.54) = 32.683% kept HE22 GLN 102 - HD3 PRO 52 8.333% * 11.5527% (0.30 1.0 2.66 8.09) = 11.553% kept HE ARG+ 53 - HD3 PRO 52 8.333% * 9.4823% (0.29 1.0 2.33 21.15) = 9.482% kept HZ2 TRP 51 - HD3 PRO 52 8.333% * 3.8981% (0.07 1.0 3.73 45.43) = 3.898% kept HZ PHE 34 - HD3 PRO 52 8.333% * 2.2877% (0.07 1.0 2.19 9.66) = 2.288% kept QE PHE 34 - HD3 PRO 52 8.333% * 1.8624% (0.07 1.0 1.78 9.66) = 1.862% kept HE21 GLN 16 - HG3 GLN 102 8.333% * 0.4444% (0.20 1.0 0.15 0.11) = 0.444% HE ARG+ 53 - HG3 GLN 102 8.333% * 0.0513% (0.18 1.0 0.02 0.02) = 0.051% QE PHE 34 - HG3 GLN 102 8.333% * 0.0132% (0.05 1.0 0.02 0.02) = 0.013% HZ PHE 34 - HG3 GLN 102 8.333% * 0.0132% (0.05 1.0 0.02 0.02) = 0.013% HZ2 TRP 51 - HG3 GLN 102 8.333% * 0.0132% (0.05 1.0 0.02 0.02) = 0.013% Peak 3617 (8.19, 2.11, 33.78 ppm): 14 chemical-shift based assignments, quality = 0.26, support = 2.31, residual support = 10.5: HN ALA 33 - HD3 PRO 52 7.143% * 44.5669% (0.29 3.59 17.10) = 44.567% kept HN LYS+ 120 - HD3 PRO 52 7.143% * 18.8513% (0.30 1.43 9.87) = 18.851% kept HN ASN 119 - HD3 PRO 52 7.143% * 16.0542% (0.32 1.16 1.80) = 16.054% kept HN GLU- 45 - HD3 PRO 52 7.143% * 7.8199% (0.08 2.19 8.08) = 7.820% kept HN SER 41 - HD3 PRO 52 7.143% * 5.0607% (0.12 0.94 0.80) = 5.061% kept HN LYS+ 117 - HD3 PRO 52 7.143% * 4.8033% (0.21 0.52 0.02) = 4.803% kept HN ALA 11 - HD3 PRO 52 7.143% * 2.0825% (0.07 0.73 1.59) = 2.082% kept HN ASN 119 - HG3 GLN 102 7.143% * 0.1739% (0.20 0.02 0.02) = 0.174% HN LYS+ 120 - HG3 GLN 102 7.143% * 0.1663% (0.19 0.02 0.02) = 0.166% HN ALA 33 - HG3 GLN 102 7.143% * 0.1563% (0.18 0.02 0.02) = 0.156% HN LYS+ 117 - HG3 GLN 102 7.143% * 0.1165% (0.13 0.02 0.02) = 0.117% HN SER 41 - HG3 GLN 102 7.143% * 0.0676% (0.08 0.02 0.02) = 0.068% HN GLU- 45 - HG3 GLN 102 7.143% * 0.0449% (0.05 0.02 0.02) = 0.045% HN ALA 11 - HG3 GLN 102 7.143% * 0.0357% (0.04 0.02 0.02) = 0.036% Peak 3618 (8.92, 2.11, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.164, support = 2.67, residual support = 11.2: HN GLN 102 - HD3 PRO 52 12.500% * 34.8220% (0.24 2.57 8.09) = 34.822% kept HN GLN 102 - HG3 GLN 102 12.500% * 27.9706% (0.15 3.28 19.26) = 27.971% kept HN PHE 21 - HD3 PRO 52 12.500% * 18.4583% (0.12 2.64 13.35) = 18.458% kept HN ARG+ 22 - HD3 PRO 52 12.500% * 9.3365% (0.07 2.25 3.94) = 9.336% kept HN THR 96 - HD3 PRO 52 12.500% * 9.2072% (0.09 1.77 1.62) = 9.207% kept HN PHE 21 - HG3 GLN 102 12.500% * 0.0881% (0.08 0.02 0.02) = 0.088% HN THR 96 - HG3 GLN 102 12.500% * 0.0652% (0.06 0.02 0.02) = 0.065% HN ARG+ 22 - HG3 GLN 102 12.500% * 0.0522% (0.05 0.02 0.02) = 0.052% Peak 3619 (9.07, 1.85, 34.49 ppm): 6 chemical-shift based assignments, quality = 0.907, support = 1.94, residual support = 8.33: O HN LYS+ 66 - HB2 LYS+ 66 16.667% * 94.0653% (0.95 10.0 1.89 8.10) = 94.065% kept HN GLU- 54 - HD3 PRO 52 16.667% * 3.9857% (0.23 1.0 3.37 12.58) = 3.986% kept HN LYS+ 66 - HD3 PRO 52 16.667% * 1.7951% (0.23 1.0 1.49 11.36) = 1.795% kept HN GLU- 54 - HB2 LYS+ 66 16.667% * 0.0978% (0.93 1.0 0.02 0.02) = 0.098% HN LYS+ 66 - HB3 LYS+ 72 16.667% * 0.0283% (0.27 1.0 0.02 0.02) = 0.028% HN GLU- 54 - HB3 LYS+ 72 16.667% * 0.0278% (0.27 1.0 0.02 0.02) = 0.028% Peak 3620 (6.65, 2.11, 33.78 ppm): 2 chemical-shift based assignments, quality = 0.213, support = 1.5, residual support = 17.2: O HE21 GLN 102 - HG3 GLN 102 50.000% * 81.2006% (0.19 10.0 1.38 19.26) = 81.201% kept HE21 GLN 102 - HD3 PRO 52 50.000% * 18.7994% (0.30 1.0 2.01 8.09) = 18.799% kept Peak 3621 (6.66, 2.24, 33.78 ppm): 3 chemical-shift based assignments, quality = 0.179, support = 1.99, residual support = 7.99: HE21 GLN 102 - HD3 PRO 52 33.333% * 98.7039% (0.18 2.01 8.09) = 98.704% kept HE21 GLN 102 - HG3 MET 126 33.333% * 1.1198% (0.20 0.02 0.02) = 1.120% kept HE21 GLN 102 - HB2 LYS+ 113 33.333% * 0.1763% (0.03 0.02 0.02) = 0.176% Peak 3622 (-0.03, 1.85, 33.99 ppm): 2 chemical-shift based assignments, quality = 0.0357, support = 3.65, residual support = 142.8: T QD1 LEU 74 - HD3 PRO 52 50.000% * 96.9642% (0.03 10.00 3.76 147.26) = 96.964% kept T QD1 LEU 74 - HB3 LYS+ 72 50.000% * 3.0358% (0.10 10.00 0.02 0.02) = 3.036% kept Peak 3623 (0.01, 2.21, 34.10 ppm): 5 chemical-shift based assignments, quality = 0.36, support = 4.66, residual support = 54.4: QG2 ILE 19 - HD3 PRO 52 20.000% * 98.5320% (0.37 4.73 55.16) = 98.532% kept QG2 ILE 19 - HG3 MET 126 20.000% * 0.6071% (0.53 0.02 0.02) = 0.607% QG2 ILE 19 - HG2 MET 126 20.000% * 0.4430% (0.39 0.02 0.02) = 0.443% QG2 ILE 19 - HG2 GLN 16 20.000% * 0.2770% (0.24 0.02 1.44) = 0.277% QG2 ILE 19 - HG2 GLN 102 20.000% * 0.1408% (0.12 0.02 0.02) = 0.141% Peak 3624 (0.02, 2.28, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.325, support = 4.73, residual support = 55.2: QG2 ILE 19 - HD3 PRO 52 100.000% *100.0000% (0.33 4.73 55.16) = 100.000% kept Peak 3625 (7.53, 1.67, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.152, support = 5.23, residual support = 182.8: HE21 GLN 16 - HD3 PRO 52 25.000% * 70.6740% (0.11 7.09 258.54) = 70.674% kept HN ASP- 82 - HD3 PRO 52 25.000% * 13.8750% (0.12 1.24 0.65) = 13.875% kept HN ASP- 82 - HB2 HIS+ 8 25.000% * 12.2941% (0.37 0.37 0.02) = 12.294% kept HE21 GLN 16 - HB2 HIS+ 8 25.000% * 3.1569% (0.33 0.11 0.02) = 3.157% kept Peak 3626 (8.25, 1.67, 33.13 ppm): 22 chemical-shift based assignments, quality = 0.102, support = 2.15, residual support = 44.2: HN GLN 16 - HD3 PRO 52 4.545% * 15.0824% (0.08 3.51 258.54) = 15.082% kept HN THR 106 - HD3 PRO 52 4.545% * 14.7883% (0.12 2.31 5.35) = 14.788% kept HN LEU 67 - HD3 PRO 52 4.545% * 14.0325% (0.09 2.77 17.22) = 14.033% kept HN GLY 58 - HD3 PRO 52 4.545% * 13.1264% (0.08 3.06 6.47) = 13.126% kept HN LYS+ 81 - HD3 PRO 52 4.545% * 8.5455% (0.09 1.68 1.80) = 8.545% kept HN SER 49 - HD3 PRO 52 4.545% * 8.2866% (0.06 2.56 5.77) = 8.287% kept HN HIS+ 7 - HB2 HIS+ 8 4.545% * 6.6312% (0.20 0.63 6.75) = 6.631% kept HN GLU- 12 - HD3 PRO 52 4.545% * 4.6181% (0.11 0.80 0.47) = 4.618% kept HN ASP- 115 - HD3 PRO 52 4.545% * 4.1734% (0.11 0.68 0.02) = 4.173% kept HN GLN 16 - HB2 HIS+ 8 4.545% * 3.7766% (0.24 0.29 0.02) = 3.777% kept HN MET 118 - HD3 PRO 52 4.545% * 3.0718% (0.09 0.64 0.02) = 3.072% kept HN ASN 89 - HD3 PRO 52 4.545% * 0.9571% (0.02 0.73 0.12) = 0.957% HN THR 106 - HB2 HIS+ 8 4.545% * 0.3846% (0.36 0.02 0.02) = 0.385% HN HIS+ 7 - HD3 PRO 52 4.545% * 0.3826% (0.07 0.11 0.02) = 0.383% HN ASP- 115 - HB2 HIS+ 8 4.545% * 0.3679% (0.34 0.02 0.02) = 0.368% HN GLU- 12 - HB2 HIS+ 8 4.545% * 0.3457% (0.32 0.02 0.02) = 0.346% HN LEU 67 - HB2 HIS+ 8 4.545% * 0.3046% (0.29 0.02 0.02) = 0.305% HN LYS+ 81 - HB2 HIS+ 8 4.545% * 0.3046% (0.29 0.02 0.26) = 0.305% HN MET 118 - HB2 HIS+ 8 4.545% * 0.2894% (0.27 0.02 0.02) = 0.289% HN GLY 58 - HB2 HIS+ 8 4.545% * 0.2578% (0.24 0.02 0.02) = 0.258% HN SER 49 - HB2 HIS+ 8 4.545% * 0.1940% (0.18 0.02 0.02) = 0.194% HN ASN 89 - HB2 HIS+ 8 4.545% * 0.0789% (0.07 0.02 0.02) = 0.079% Peak 3627 (3.68, 1.67, 33.13 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 3628 (1.67, 1.67, 33.13 ppm): 2 diagonal assignments: HB2 HIS+ 8 - HB2 HIS+ 8 (0.21) kept HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 3629 (7.76, 2.58, 32.91 ppm): 8 chemical-shift based assignments, quality = 0.257, support = 3.96, residual support = 140.6: HE21 GLN 16 - HD3 PRO 52 12.500% * 38.6586% (0.18 7.09 258.54) = 38.659% kept HN ALA 37 - HD3 PRO 52 12.500% * 22.0154% (0.48 1.52 2.90) = 22.015% kept HE22 GLN 16 - HD3 PRO 52 12.500% * 15.3870% (0.13 3.97 258.54) = 15.387% kept HN VAL 125 - HD3 PRO 52 12.500% * 7.4342% (0.46 0.54 0.15) = 7.434% kept HN THR 46 - HD3 PRO 52 12.500% * 6.0284% (0.10 2.03 1.11) = 6.028% kept HN SER 124 - HD3 PRO 52 12.500% * 3.7744% (0.48 0.26 0.02) = 3.774% kept HN ALA 42 - HD3 PRO 52 12.500% * 3.6896% (0.07 1.81 3.46) = 3.690% kept HN VAL 87 - HD3 PRO 52 12.500% * 3.0124% (0.09 1.15 1.00) = 3.012% kept Peak 3630 (8.47, 3.07, 30.40 ppm): 6 chemical-shift based assignments, quality = 0.209, support = 3.05, residual support = 36.4: HN GLU- 18 - HD3 PRO 52 16.667% * 36.7413% (0.20 4.69 18.64) = 36.741% kept HN LEU 74 - HD3 PRO 52 16.667% * 19.6465% (0.13 3.84 147.26) = 19.646% kept HN GLY 92 - HD3 PRO 52 16.667% * 17.1830% (0.29 1.51 1.00) = 17.183% kept HN LYS+ 113 - HD3 PRO 52 16.667% * 13.6806% (0.24 1.44 2.45) = 13.681% kept HN GLU- 10 - HD3 PRO 52 16.667% * 6.8582% (0.14 1.23 1.32) = 6.858% kept HN GLU- 107 - HD3 PRO 52 16.667% * 5.8904% (0.28 0.55 0.02) = 5.890% kept Peak 3631 (8.85, 3.07, 30.40 ppm): 4 chemical-shift based assignments, quality = 0.113, support = 2.58, residual support = 28.7: HN ILE 68 - HD3 PRO 52 25.000% * 49.1788% (0.13 3.21 49.85) = 49.179% kept HN LYS+ 60 - HD3 PRO 52 25.000% * 31.5202% (0.12 2.24 6.52) = 31.520% kept HN LYS+ 32 - HD3 PRO 52 25.000% * 10.0850% (0.07 1.32 15.09) = 10.085% kept HN ASN 57 - HD3 PRO 52 25.000% * 9.2160% (0.05 1.75 6.07) = 9.216% kept Peak 3632 (7.79, 2.86, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.475, support = 3.49, residual support = 114.7: HE21 GLN 16 - HD3 PRO 52 16.667% * 26.0816% (0.23 7.09 258.54) = 26.082% kept HN THR 46 - HD3 PRO 52 16.667% * 24.2349% (0.76 2.03 1.11) = 24.235% kept HE22 GLN 16 - HD3 PRO 52 16.667% * 18.0565% (0.29 3.97 258.54) = 18.056% kept HN VAL 87 - HD3 PRO 52 16.667% * 13.7150% (0.76 1.15 1.00) = 13.715% kept HN ALA 93 - HD3 PRO 52 16.667% * 12.3613% (0.49 1.60 1.10) = 12.361% kept HN LYS+ 55 - HD3 PRO 52 16.667% * 5.5507% (0.23 1.50 1.11) = 5.551% kept Peak 3633 (8.82, 2.86, 34.10 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 1.86, residual support = 8.54: HN LYS+ 60 - HD3 PRO 52 33.333% * 43.8561% (0.75 2.24 6.52) = 43.856% kept HN ASN 57 - HD3 PRO 52 33.333% * 30.9146% (0.68 1.75 6.07) = 30.915% kept HN LYS+ 32 - HD3 PRO 52 33.333% * 25.2292% (0.73 1.32 15.09) = 25.229% kept Peak 3634 (8.60, 1.37, 36.77 ppm): 10 chemical-shift based assignments, quality = 0.596, support = 3.69, residual support = 16.4: O HN LYS+ 20 - HB3 LYS+ 20 10.000% * 55.4091% (0.65 10.0 4.02 16.39) = 55.409% kept O HN LYS+ 20 - HB2 LYS+ 20 10.000% * 44.4669% (0.52 10.0 3.28 16.39) = 44.467% kept HN VAL 80 - HB3 LYS+ 20 10.000% * 0.0215% (0.25 1.0 0.02 0.02) = 0.022% HN THR 39 - HB3 LYS+ 20 10.000% * 0.0215% (0.25 1.0 0.02 0.02) = 0.022% HN VAL 80 - HB2 LYS+ 20 10.000% * 0.0173% (0.20 1.0 0.02 0.02) = 0.017% HN THR 39 - HB2 LYS+ 20 10.000% * 0.0173% (0.20 1.0 0.02 0.02) = 0.017% HN VAL 73 - HB3 LYS+ 20 10.000% * 0.0143% (0.17 1.0 0.02 0.02) = 0.014% HN VAL 73 - HB2 LYS+ 20 10.000% * 0.0115% (0.14 1.0 0.02 0.02) = 0.011% HN SER 85 - HB3 LYS+ 20 10.000% * 0.0114% (0.13 1.0 0.02 0.02) = 0.011% HN SER 85 - HB2 LYS+ 20 10.000% * 0.0091% (0.11 1.0 0.02 0.02) = 0.009% Peak 3635 (4.96, 1.37, 36.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3636 (3.48, 1.37, 36.77 ppm): 16 chemical-shift based assignments, quality = 0.599, support = 3.31, residual support = 30.2: T HD3 PRO 52 - HB3 LYS+ 20 6.250% * 33.4264% (0.66 10.00 4.60 48.41) = 33.426% kept T HD3 PRO 52 - HB2 LYS+ 20 6.250% * 28.4841% (0.56 10.00 4.38 48.41) = 28.484% kept T HD3 PRO 31 - HB3 LYS+ 20 6.250% * 24.7889% (0.61 10.00 1.60 0.70) = 24.789% kept T HD3 PRO 31 - HB2 LYS+ 20 6.250% * 13.0846% (0.52 10.00 0.99 0.70) = 13.085% kept HB3 PRO 31 - HB3 LYS+ 20 6.250% * 0.0350% (0.69 1.00 0.02 0.70) = 0.035% HA1 GLY 71 - HB3 LYS+ 20 6.250% * 0.0298% (0.59 1.00 0.02 0.02) = 0.030% HB3 PRO 31 - HB2 LYS+ 20 6.250% * 0.0298% (0.59 1.00 0.02 0.70) = 0.030% HA1 GLY 71 - HB2 LYS+ 20 6.250% * 0.0254% (0.50 1.00 0.02 0.02) = 0.025% HA1 GLY 30 - HB3 LYS+ 20 6.250% * 0.0188% (0.37 1.00 0.02 0.02) = 0.019% HA1 GLY 30 - HB2 LYS+ 20 6.250% * 0.0160% (0.32 1.00 0.02 0.02) = 0.016% HA VAL 80 - HB3 LYS+ 20 6.250% * 0.0134% (0.26 1.00 0.02 0.02) = 0.013% HA VAL 80 - HB2 LYS+ 20 6.250% * 0.0114% (0.22 1.00 0.02 0.02) = 0.011% HA ILE 48 - HB3 LYS+ 20 6.250% * 0.0107% (0.21 1.00 0.02 0.02) = 0.011% HA ILE 48 - HB2 LYS+ 20 6.250% * 0.0091% (0.18 1.00 0.02 0.02) = 0.009% HB3 SER 69 - HB3 LYS+ 20 6.250% * 0.0089% (0.18 1.00 0.02 0.02) = 0.009% HB3 SER 69 - HB2 LYS+ 20 6.250% * 0.0076% (0.15 1.00 0.02 0.02) = 0.008% Peak 3637 (1.95, 1.37, 36.77 ppm): 26 chemical-shift based assignments, quality = 0.28, support = 2.98, residual support = 30.2: T HD3 PRO 52 - HB3 LYS+ 20 3.846% * 33.5897% (0.23 10.00 4.60 48.41) = 33.590% kept T HD3 PRO 52 - HB2 LYS+ 20 3.846% * 28.6232% (0.19 10.00 4.38 48.41) = 28.623% kept T HB2 PRO 116 - HB2 LYS+ 20 3.846% * 12.5875% (0.34 10.00 0.50 0.10) = 12.587% kept T HB2 PRO 116 - HB3 LYS+ 20 3.846% * 11.5775% (0.40 10.00 0.39 0.10) = 11.578% kept HG3 PRO 31 - HB3 LYS+ 20 3.846% * 3.8298% (0.70 1.00 0.74 0.70) = 3.830% kept HB2 GLU- 75 - HB2 LYS+ 20 3.846% * 2.0262% (0.50 1.00 0.55 0.11) = 2.026% kept HG3 PRO 31 - HB2 LYS+ 20 3.846% * 1.6540% (0.59 1.00 0.38 0.70) = 1.654% kept HB ILE 29 - HB3 LYS+ 20 3.846% * 1.5619% (0.22 1.00 0.97 0.02) = 1.562% kept HB ILE 29 - HB2 LYS+ 20 3.846% * 1.1407% (0.18 1.00 0.83 0.02) = 1.141% kept T HB3 LYS+ 55 - HB3 LYS+ 20 3.846% * 1.0031% (0.68 10.00 0.02 0.02) = 1.003% kept T HB3 LYS+ 55 - HB2 LYS+ 20 3.846% * 0.8548% (0.58 10.00 0.02 0.02) = 0.855% HB2 GLU- 75 - HB3 LYS+ 20 3.846% * 0.6641% (0.59 1.00 0.15 0.11) = 0.664% HG3 PRO 116 - HB3 LYS+ 20 3.846% * 0.0959% (0.65 1.00 0.02 0.10) = 0.096% HB VAL 13 - HB3 LYS+ 20 3.846% * 0.0932% (0.63 1.00 0.02 0.02) = 0.093% HB VAL 122 - HB3 LYS+ 20 3.846% * 0.0868% (0.59 1.00 0.02 0.02) = 0.087% HB3 GLU- 109 - HB3 LYS+ 20 3.846% * 0.0832% (0.56 1.00 0.02 0.02) = 0.083% HG3 PRO 116 - HB2 LYS+ 20 3.846% * 0.0818% (0.55 1.00 0.02 0.10) = 0.082% HB VAL 13 - HB2 LYS+ 20 3.846% * 0.0794% (0.54 1.00 0.02 0.02) = 0.079% HB VAL 122 - HB2 LYS+ 20 3.846% * 0.0740% (0.50 1.00 0.02 0.02) = 0.074% HB3 GLU- 109 - HB2 LYS+ 20 3.846% * 0.0709% (0.48 1.00 0.02 0.02) = 0.071% HG2 PRO 112 - HB3 LYS+ 20 3.846% * 0.0672% (0.45 1.00 0.02 0.02) = 0.067% HG2 PRO 112 - HB2 LYS+ 20 3.846% * 0.0573% (0.39 1.00 0.02 0.02) = 0.057% HG3 PRO 104 - HB3 LYS+ 20 3.846% * 0.0321% (0.22 1.00 0.02 0.02) = 0.032% HG3 PRO 104 - HB2 LYS+ 20 3.846% * 0.0273% (0.18 1.00 0.02 0.02) = 0.027% HB3 PRO 35 - HB3 LYS+ 20 3.846% * 0.0206% (0.14 1.00 0.02 0.02) = 0.021% HB3 PRO 35 - HB2 LYS+ 20 3.846% * 0.0175% (0.12 1.00 0.02 0.02) = 0.018% Peak 3638 (2.73, 1.37, 36.77 ppm): 14 chemical-shift based assignments, quality = 0.557, support = 3.29, residual support = 32.6: HD3 PRO 52 - HB3 LYS+ 20 7.143% * 32.2668% (0.61 4.60 48.41) = 32.267% kept HD3 PRO 52 - HB2 LYS+ 20 7.143% * 26.1961% (0.52 4.38 48.41) = 26.196% kept HE3 LYS+ 20 - HB3 LYS+ 20 7.143% * 11.9640% (0.54 1.92 16.39) = 11.964% kept HB3 PHE 21 - HB3 LYS+ 20 7.143% * 10.6959% (0.67 1.39 4.11) = 10.696% kept HE3 LYS+ 20 - HB2 LYS+ 20 7.143% * 9.7443% (0.46 1.84 16.39) = 9.744% kept HB3 PHE 21 - HB2 LYS+ 20 7.143% * 8.1536% (0.57 1.24 4.11) = 8.154% kept HB3 ASP- 115 - HB3 LYS+ 20 7.143% * 0.1629% (0.70 0.02 0.10) = 0.163% HA1 GLY 58 - HB3 LYS+ 20 7.143% * 0.1561% (0.67 0.02 0.02) = 0.156% HB3 ASP- 115 - HB2 LYS+ 20 7.143% * 0.1388% (0.60 0.02 0.10) = 0.139% HA1 GLY 58 - HB2 LYS+ 20 7.143% * 0.1330% (0.57 0.02 0.02) = 0.133% HB3 HIS+ 6 - HB3 LYS+ 20 7.143% * 0.1304% (0.56 0.02 0.02) = 0.130% HB3 HIS+ 6 - HB2 LYS+ 20 7.143% * 0.1111% (0.48 0.02 0.02) = 0.111% HB2 HIS+ 5 - HB3 LYS+ 20 7.143% * 0.0793% (0.34 0.02 0.02) = 0.079% HB2 HIS+ 5 - HB2 LYS+ 20 7.143% * 0.0676% (0.29 0.02 0.02) = 0.068% Peak 3639 (1.14, 1.89, 37.09 ppm): 6 chemical-shift based assignments, quality = 0.265, support = 4.97, residual support = 77.1: HG LEU 74 - HD3 PRO 52 16.667% * 47.6830% (0.28 7.11 147.26) = 47.683% kept QB ALA 33 - HD3 PRO 52 16.667% * 26.8139% (0.27 4.22 17.10) = 26.814% kept HG3 LYS+ 32 - HD3 PRO 52 16.667% * 14.1030% (0.27 2.18 15.09) = 14.103% kept HD3 LYS+ 111 - HD3 PRO 52 16.667% * 4.2568% (0.25 0.71 0.15) = 4.257% kept QG2 THR 96 - HD3 PRO 52 16.667% * 3.8039% (0.15 1.08 1.62) = 3.804% kept HG3 PRO 59 - HD3 PRO 52 16.667% * 3.3394% (0.07 2.00 3.31) = 3.339% kept Peak 3640 (0.84, 1.89, 37.09 ppm): 17 chemical-shift based assignments, quality = 0.213, support = 3.08, residual support = 27.8: T QD1 ILE 29 - HD3 PRO 52 5.882% * 15.6904% (0.28 10.00 4.36 34.15) = 15.690% kept T QG1 VAL 13 - HD3 PRO 52 5.882% * 14.7767% (0.26 10.00 2.87 12.41) = 14.777% kept T QD1 ILE 100 - HD3 PRO 52 5.882% * 13.2038% (0.27 10.00 1.72 10.33) = 13.204% kept T QG2 VAL 13 - HD3 PRO 52 5.882% * 12.9334% (0.25 10.00 1.80 12.41) = 12.933% kept T QG1 VAL 94 - HD3 PRO 52 5.882% * 10.9956% (0.20 10.00 3.86 20.40) = 10.996% kept T QD2 LEU 17 - HD3 PRO 52 5.882% * 7.1766% (0.13 10.00 6.01 73.75) = 7.177% kept T HG LEU 74 - HD3 PRO 52 5.882% * 6.2096% (0.11 10.00 7.11 147.26) = 6.210% kept T HG3 LYS+ 117 - HD3 PRO 52 5.882% * 4.6723% (0.20 10.00 0.85 0.02) = 4.672% kept T HG2 LYS+ 117 - HD3 PRO 52 5.882% * 3.9637% (0.24 10.00 0.59 0.02) = 3.964% kept T QG2 ILE 100 - HD3 PRO 52 5.882% * 2.8034% (0.05 10.00 2.28 10.33) = 2.803% kept T QD2 LEU 67 - HD3 PRO 52 5.882% * 2.4699% (0.04 10.00 2.55 17.22) = 2.470% kept T QD2 LEU 90 - HD3 PRO 52 5.882% * 1.5654% (0.10 10.00 0.57 8.95) = 1.565% kept T QD1 LEU 90 - HD3 PRO 52 5.882% * 1.4275% (0.06 10.00 0.90 8.95) = 1.427% kept T HG3 LYS+ 111 - HD3 PRO 52 5.882% * 1.1774% (0.07 10.00 0.59 0.15) = 1.177% kept HB ILE 101 - HD3 PRO 52 5.882% * 0.9130% (0.15 1.00 2.17 15.01) = 0.913% HG2 LYS+ 113 - HD3 PRO 52 5.882% * 0.0122% (0.22 1.00 0.02 2.45) = 0.012% HG3 LYS+ 113 - HD3 PRO 52 5.882% * 0.0091% (0.16 1.00 0.02 2.45) = 0.009% Peak 3641 (0.68, 1.89, 37.09 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 3.82, residual support = 37.1: HG12 ILE 19 - HD3 PRO 52 14.286% * 28.7966% (0.25 4.75 55.16) = 28.797% kept QD1 ILE 19 - HD3 PRO 52 14.286% * 25.1380% (0.23 4.64 55.16) = 25.138% kept QG2 VAL 94 - HD3 PRO 52 14.286% * 21.5576% (0.25 3.68 20.40) = 21.558% kept QG1 VAL 62 - HD3 PRO 52 14.286% * 9.7747% (0.26 1.57 9.00) = 9.775% kept HG LEU 67 - HD3 PRO 52 14.286% * 5.8508% (0.10 2.54 17.22) = 5.851% kept HB2 LEU 9 - HD3 PRO 52 14.286% * 4.5998% (0.09 2.20 18.97) = 4.600% kept HG2 PRO 59 - HD3 PRO 52 14.286% * 4.2825% (0.09 2.05 3.31) = 4.282% kept Peak 3642 (0.39, 2.13, 36.88 ppm): 6 chemical-shift based assignments, quality = 0.418, support = 2.21, residual support = 18.3: T QD1 ILE 48 - HD3 PRO 52 16.667% * 87.6821% (0.43 10.00 2.22 18.33) = 87.682% kept HG12 ILE 48 - HD3 PRO 52 16.667% * 8.4170% (0.43 1.00 1.92 18.33) = 8.417% kept HG13 ILE 48 - HD3 PRO 52 16.667% * 3.6936% (0.14 1.00 2.68 18.33) = 3.694% kept QD1 ILE 48 - HG3 GLU- 56 16.667% * 0.0896% (0.44 1.00 0.02 0.02) = 0.090% HG12 ILE 48 - HG3 GLU- 56 16.667% * 0.0896% (0.44 1.00 0.02 0.02) = 0.090% HG13 ILE 48 - HG3 GLU- 56 16.667% * 0.0282% (0.14 1.00 0.02 0.02) = 0.028% Peak 3643 (4.23, 2.13, 36.90 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.19) kept Peak 3644 (4.23, 2.46, 36.90 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.30) kept Peak 3645 (3.87, 2.46, 36.90 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.47) kept Peak 3646 (0.96, 2.46, 36.90 ppm): 24 chemical-shift based assignments, quality = 0.37, support = 4.2, residual support = 75.7: HG LEU 74 - HD3 PRO 52 4.167% * 39.5981% (0.50 7.11 147.26) = 39.598% kept QG2 ILE 29 - HD3 PRO 52 4.167% * 10.5523% (0.36 2.67 34.15) = 10.552% kept HG12 ILE 68 - HD3 PRO 52 4.167% * 10.3189% (0.36 2.61 49.85) = 10.319% kept HG12 ILE 29 - HD3 PRO 52 4.167% * 9.2704% (0.28 3.00 34.15) = 9.270% kept QD1 LEU 17 - HD3 PRO 52 4.167% * 6.1708% (0.10 5.32 73.75) = 6.171% kept QG2 VAL 62 - HD3 PRO 52 4.167% * 4.4967% (0.30 1.33 9.00) = 4.497% kept HG3 LYS+ 63 - HD3 PRO 52 4.167% * 3.8075% (0.44 0.78 0.02) = 3.807% kept QG1 VAL 105 - HD3 PRO 52 4.167% * 3.6695% (0.12 2.79 15.14) = 3.670% kept HG LEU 74 - HG3 GLU- 45 4.167% * 2.7095% (0.45 0.55 0.02) = 2.709% kept QG2 ILE 29 - HG3 GLU- 45 4.167% * 1.5431% (0.32 0.44 0.02) = 1.543% kept HG3 LYS+ 63 - HG3 GLU- 45 4.167% * 1.5230% (0.39 0.35 0.02) = 1.523% kept HG LEU 74 - HG2 GLU- 45 4.167% * 1.4057% (0.24 0.53 0.02) = 1.406% kept HG12 ILE 68 - HG3 GLU- 45 4.167% * 1.0924% (0.32 0.31 0.02) = 1.092% kept HG12 ILE 29 - HG3 GLU- 45 4.167% * 0.8608% (0.25 0.31 0.02) = 0.861% QG2 ILE 29 - HG2 GLU- 45 4.167% * 0.8006% (0.17 0.42 0.02) = 0.801% HG3 LYS+ 63 - HG2 GLU- 45 4.167% * 0.7901% (0.21 0.34 0.02) = 0.790% QG2 VAL 62 - HG3 GLU- 45 4.167% * 0.6940% (0.27 0.23 0.02) = 0.694% HG12 ILE 68 - HG2 GLU- 45 4.167% * 0.5668% (0.17 0.30 0.02) = 0.567% QG2 VAL 62 - HG2 GLU- 45 4.167% * 0.0322% (0.15 0.02 0.02) = 0.032% HG12 ILE 29 - HG2 GLU- 45 4.167% * 0.0296% (0.13 0.02 0.02) = 0.030% QG1 VAL 105 - HG3 GLU- 45 4.167% * 0.0235% (0.11 0.02 0.02) = 0.024% QD1 LEU 17 - HG3 GLU- 45 4.167% * 0.0207% (0.09 0.02 0.29) = 0.021% QG1 VAL 105 - HG2 GLU- 45 4.167% * 0.0126% (0.06 0.02 0.02) = 0.013% QD1 LEU 17 - HG2 GLU- 45 4.167% * 0.0111% (0.05 0.02 0.29) = 0.011% Peak 3647 (2.12, 2.46, 36.90 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.29) kept Peak 3648 (2.46, 2.46, 36.90 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.46) kept HG3 GLU- 45 - HG3 GLU- 45 (0.21) kept Peak 3649 (2.13, 2.13, 36.97 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.19) kept HG3 GLU- 56 - HG3 GLU- 56 (0.15) kept Peak 3650 (4.93, 2.21, 36.97 ppm): 21 chemical-shift based assignments, quality = 0.403, support = 2.74, residual support = 10.3: HA ALA 33 - HD3 PRO 52 4.762% * 43.8105% (0.40 3.66 17.10) = 43.811% kept HA GLN 102 - HD3 PRO 52 4.762% * 27.9231% (0.40 2.33 8.09) = 27.923% kept HA HIS+ 98 - HD3 PRO 52 4.762% * 25.7794% (0.46 1.87 2.32) = 25.779% kept HA HIS+ 98 - HG3 GLU- 107 4.762% * 0.2633% (0.44 0.02 0.02) = 0.263% HA ALA 33 - HG3 GLU- 107 4.762% * 0.2284% (0.38 0.02 0.02) = 0.228% HA GLN 102 - HG3 GLU- 107 4.762% * 0.2284% (0.38 0.02 0.02) = 0.228% HA HIS+ 98 - HG3 GLU- 109 4.762% * 0.2105% (0.35 0.02 0.02) = 0.210% HA HIS+ 98 - HG3 GLU- 54 4.762% * 0.2074% (0.34 0.02 0.02) = 0.207% HA GLN 102 - HG3 GLU- 109 4.762% * 0.1826% (0.30 0.02 0.02) = 0.183% HA ALA 33 - HG3 GLU- 109 4.762% * 0.1826% (0.30 0.02 0.02) = 0.183% HA ALA 33 - HG3 GLU- 54 4.762% * 0.1799% (0.30 0.02 0.02) = 0.180% HA GLN 102 - HG3 GLU- 54 4.762% * 0.1799% (0.30 0.02 0.02) = 0.180% HA HIS+ 98 - HG3 GLU- 75 4.762% * 0.0983% (0.16 0.02 0.02) = 0.098% HA HIS+ 98 - HG2 GLU- 56 4.762% * 0.0920% (0.15 0.02 0.02) = 0.092% HA ALA 33 - HG3 GLU- 75 4.762% * 0.0853% (0.14 0.02 0.02) = 0.085% HA GLN 102 - HG3 GLU- 75 4.762% * 0.0853% (0.14 0.02 0.02) = 0.085% HA ALA 33 - HG2 GLU- 56 4.762% * 0.0798% (0.13 0.02 0.02) = 0.080% HA GLN 102 - HG2 GLU- 56 4.762% * 0.0798% (0.13 0.02 0.02) = 0.080% HA HIS+ 98 - HG3 GLU- 10 4.762% * 0.0378% (0.06 0.02 0.02) = 0.038% HA ALA 33 - HG3 GLU- 10 4.762% * 0.0328% (0.05 0.02 0.02) = 0.033% HA GLN 102 - HG3 GLU- 10 4.762% * 0.0328% (0.05 0.02 0.02) = 0.033% Peak 3651 (4.47, 2.21, 36.97 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.14) kept Peak 3652 (4.93, 1.89, 37.06 ppm): 3 chemical-shift based assignments, quality = 0.237, support = 2.81, residual support = 10.6: HA ALA 33 - HD3 PRO 52 33.333% * 44.9279% (0.23 3.66 17.10) = 44.928% kept HA GLN 102 - HD3 PRO 52 33.333% * 28.6352% (0.23 2.33 8.09) = 28.635% kept HA HIS+ 98 - HD3 PRO 52 33.333% * 26.4369% (0.26 1.87 2.32) = 26.437% kept Peak 3653 (4.46, 1.89, 37.06 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 3654 (1.28, 1.59, 36.44 ppm): 12 chemical-shift based assignments, quality = 0.306, support = 3.44, residual support = 45.3: O T HG2 LYS+ 32 - HB3 LYS+ 32 8.333% * 59.4118% (0.43 10.0 10.00 2.80 22.96) = 59.412% kept T HG2 LYS+ 32 - HD3 PRO 52 8.333% * 19.1535% (0.14 1.0 10.00 2.61 15.09) = 19.153% kept T HG LEU 74 - HD3 PRO 52 8.333% * 16.1315% (0.12 1.0 10.00 7.11 147.26) = 16.131% kept HB3 LEU 74 - HD3 PRO 52 8.333% * 3.3754% (0.13 1.0 1.00 3.90 147.26) = 3.375% kept HB2 LYS+ 81 - HD3 PRO 52 8.333% * 0.8619% (0.13 1.0 1.00 0.93 1.80) = 0.862% HB2 LYS+ 55 - HD3 PRO 52 8.333% * 0.5770% (0.07 1.0 1.00 1.14 1.11) = 0.577% QG2 THR 46 - HD3 PRO 52 8.333% * 0.2782% (0.04 1.0 1.00 0.96 1.11) = 0.278% HB2 LYS+ 81 - HB3 LYS+ 32 8.333% * 0.0577% (0.42 1.0 1.00 0.02 0.02) = 0.058% HB3 LEU 74 - HB3 LYS+ 32 8.333% * 0.0538% (0.39 1.0 1.00 0.02 0.11) = 0.054% HG LEU 74 - HB3 LYS+ 32 8.333% * 0.0500% (0.36 1.0 1.00 0.02 0.11) = 0.050% HB2 LYS+ 55 - HB3 LYS+ 32 8.333% * 0.0313% (0.23 1.0 1.00 0.02 0.02) = 0.031% QG2 THR 46 - HB3 LYS+ 32 8.333% * 0.0179% (0.13 1.0 1.00 0.02 0.02) = 0.018% Peak 3655 (1.13, 1.59, 36.44 ppm): 12 chemical-shift based assignments, quality = 0.399, support = 3.16, residual support = 31.3: O HG3 LYS+ 32 - HB3 LYS+ 32 8.333% * 72.5554% (0.46 10.0 2.84 22.96) = 72.555% kept QB ALA 33 - HB3 LYS+ 32 8.333% * 9.0577% (0.46 1.0 2.47 9.81) = 9.058% kept HG LEU 74 - HD3 PRO 52 8.333% * 8.4871% (0.15 1.0 7.11 147.26) = 8.487% kept QB ALA 33 - HD3 PRO 52 8.333% * 4.9955% (0.15 1.0 4.22 17.10) = 4.995% kept HG3 LYS+ 32 - HD3 PRO 52 8.333% * 2.5469% (0.15 1.0 2.18 15.09) = 2.547% kept QG2 THR 96 - HD3 PRO 52 8.333% * 1.0294% (0.12 1.0 1.08 1.62) = 1.029% kept QG2 THR 61 - HD3 PRO 52 8.333% * 0.5823% (0.04 1.0 1.96 9.87) = 0.582% HD3 LYS+ 111 - HD3 PRO 52 8.333% * 0.5460% (0.10 1.0 0.71 0.15) = 0.546% HG LEU 74 - HB3 LYS+ 32 8.333% * 0.0740% (0.47 1.0 0.02 0.11) = 0.074% QG2 THR 96 - HB3 LYS+ 32 8.333% * 0.0593% (0.37 1.0 0.02 0.02) = 0.059% HD3 LYS+ 111 - HB3 LYS+ 32 8.333% * 0.0479% (0.30 1.0 0.02 0.02) = 0.048% QG2 THR 61 - HB3 LYS+ 32 8.333% * 0.0185% (0.12 1.0 0.02 0.02) = 0.018% Peak 3656 (4.71, 2.05, 35.94 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 3657 (4.47, 2.05, 35.94 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 3658 (3.53, 2.05, 35.94 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.34) kept Peak 3659 (4.73, 1.96, 35.80 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 3660 (3.49, 1.96, 35.80 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.30) kept Peak 3661 (1.78, 1.96, 35.72 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 3662 (1.78, 2.04, 35.72 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 3663 (1.36, 2.04, 35.72 ppm): 11 chemical-shift based assignments, quality = 0.26, support = 4.4, residual support = 57.6: HG13 ILE 19 - HD3 PRO 52 9.091% * 17.5629% (0.35 4.51 55.16) = 17.563% kept HG LEU 74 - HD3 PRO 52 9.091% * 15.6608% (0.20 7.11 147.26) = 15.661% kept HB3 LYS+ 20 - HD3 PRO 52 9.091% * 13.7487% (0.27 4.60 48.41) = 13.749% kept HG3 LYS+ 20 - HD3 PRO 52 9.091% * 12.7613% (0.27 4.27 48.41) = 12.761% kept HG3 ARG+ 22 - HD3 PRO 52 9.091% * 10.0258% (0.36 2.52 3.94) = 10.026% kept HB2 LEU 17 - HD3 PRO 52 9.091% * 9.8949% (0.17 5.36 73.75) = 9.895% kept HB2 LYS+ 20 - HD3 PRO 52 9.091% * 7.4159% (0.15 4.38 48.41) = 7.416% kept QB ALA 91 - HD3 PRO 52 9.091% * 6.1962% (0.37 1.51 4.93) = 6.196% kept HB2 LYS+ 120 - HD3 PRO 52 9.091% * 4.1545% (0.17 2.25 9.87) = 4.154% kept QB ALA 11 - HD3 PRO 52 9.091% * 1.4887% (0.10 1.30 1.59) = 1.489% kept QG2 THR 39 - HD3 PRO 52 9.091% * 1.0903% (0.18 0.54 0.82) = 1.090% kept Peak 3664 (1.36, 1.96, 35.72 ppm): 11 chemical-shift based assignments, quality = 0.227, support = 4.4, residual support = 57.6: HG13 ILE 19 - HD3 PRO 52 9.091% * 17.5629% (0.31 4.51 55.16) = 17.563% kept HG LEU 74 - HD3 PRO 52 9.091% * 15.6608% (0.17 7.11 147.26) = 15.661% kept HB3 LYS+ 20 - HD3 PRO 52 9.091% * 13.7487% (0.23 4.60 48.41) = 13.749% kept HG3 LYS+ 20 - HD3 PRO 52 9.091% * 12.7613% (0.23 4.27 48.41) = 12.761% kept HG3 ARG+ 22 - HD3 PRO 52 9.091% * 10.0258% (0.31 2.52 3.94) = 10.026% kept HB2 LEU 17 - HD3 PRO 52 9.091% * 9.8949% (0.14 5.36 73.75) = 9.895% kept HB2 LYS+ 20 - HD3 PRO 52 9.091% * 7.4159% (0.13 4.38 48.41) = 7.416% kept QB ALA 91 - HD3 PRO 52 9.091% * 6.1962% (0.32 1.51 4.93) = 6.196% kept HB2 LYS+ 120 - HD3 PRO 52 9.091% * 4.1545% (0.14 2.25 9.87) = 4.154% kept QB ALA 11 - HD3 PRO 52 9.091% * 1.4887% (0.09 1.30 1.59) = 1.489% kept QG2 THR 39 - HD3 PRO 52 9.091% * 1.0903% (0.16 0.54 0.82) = 1.090% kept Peak 3665 (0.69, 1.96, 35.72 ppm): 9 chemical-shift based assignments, quality = 0.269, support = 3.57, residual support = 32.1: QD1 ILE 19 - HD3 PRO 52 11.111% * 21.1856% (0.31 4.64 55.16) = 21.186% kept HG12 ILE 19 - HD3 PRO 52 11.111% * 20.1365% (0.29 4.75 55.16) = 20.137% kept QG2 VAL 94 - HD3 PRO 52 11.111% * 16.0422% (0.30 3.68 20.40) = 16.042% kept HG LEU 67 - HD3 PRO 52 11.111% * 10.4040% (0.28 2.54 17.22) = 10.404% kept HB2 LEU 9 - HD3 PRO 52 11.111% * 8.7046% (0.27 2.20 18.97) = 8.705% kept HG2 PRO 59 - HD3 PRO 52 11.111% * 8.1041% (0.27 2.05 3.31) = 8.104% kept QG2 ILE 48 - HD3 PRO 52 11.111% * 6.9291% (0.13 3.57 18.33) = 6.929% kept QG2 ILE 101 - HD3 PRO 52 11.111% * 5.4498% (0.17 2.19 15.01) = 5.450% kept QG1 VAL 62 - HD3 PRO 52 11.111% * 3.0440% (0.13 1.57 9.00) = 3.044% kept Peak 3666 (0.70, 2.04, 35.72 ppm): 11 chemical-shift based assignments, quality = 0.291, support = 3.35, residual support = 28.6: QD1 ILE 19 - HD3 PRO 52 9.091% * 17.6046% (0.30 4.64 55.16) = 17.605% kept HG12 ILE 19 - HD3 PRO 52 9.091% * 15.4464% (0.25 4.75 55.16) = 15.446% kept QG2 VAL 94 - HD3 PRO 52 9.091% * 12.6383% (0.27 3.68 20.40) = 12.638% kept HG LEU 67 - HD3 PRO 52 9.091% * 11.9059% (0.37 2.54 17.22) = 11.906% kept QG2 ILE 48 - HD3 PRO 52 9.091% * 10.9197% (0.24 3.57 18.33) = 10.920% kept HB2 LEU 9 - HD3 PRO 52 9.091% * 10.2303% (0.36 2.20 18.97) = 10.230% kept HG2 PRO 59 - HD3 PRO 52 9.091% * 9.5246% (0.36 2.05 3.31) = 9.525% kept QG2 ILE 101 - HD3 PRO 52 9.091% * 7.9282% (0.28 2.19 15.01) = 7.928% kept QG1 VAL 62 - HD3 PRO 52 9.091% * 1.6510% (0.08 1.57 9.00) = 1.651% kept HG2 LYS+ 120 - HD3 PRO 52 9.091% * 1.3089% (0.06 1.58 9.87) = 1.309% kept QG2 VAL 40 - HD3 PRO 52 9.091% * 0.8423% (0.08 0.80 0.02) = 0.842% Peak 3667 (4.25, 2.87, 38.31 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.36) kept Peak 3668 (3.81, 2.87, 38.31 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.63) kept Peak 3669 (4.75, 2.87, 38.31 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 3670 (2.87, 2.87, 38.31 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.79) kept Peak 3671 (4.65, 2.33, 39.07 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 3672 (4.65, 3.35, 39.08 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 3673 (3.87, 1.74, 38.63 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 3674 (3.43, 1.74, 38.63 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.18) kept Peak 3675 (0.39, 1.74, 38.76 ppm): 6 chemical-shift based assignments, quality = 0.43, support = 4.38, residual support = 78.4: O T QD1 ILE 48 - HB ILE 48 16.667% * 32.7656% (0.51 10.0 10.00 5.70 86.40) = 32.766% kept O HG12 ILE 48 - HB ILE 48 16.667% * 32.7656% (0.51 10.0 1.00 3.76 86.40) = 32.766% kept O HG13 ILE 48 - HB ILE 48 16.667% * 23.1666% (0.36 10.0 1.00 4.61 86.40) = 23.167% kept T QD1 ILE 48 - HD3 PRO 52 16.667% * 9.4930% (0.15 1.0 10.00 2.22 18.33) = 9.493% kept HG12 ILE 48 - HD3 PRO 52 16.667% * 0.9113% (0.15 1.0 1.00 1.92 18.33) = 0.911% HG13 ILE 48 - HD3 PRO 52 16.667% * 0.8979% (0.10 1.0 1.00 2.68 18.33) = 0.898% Peak 3676 (7.07, 3.35, 39.09 ppm): 6 chemical-shift based assignments, quality = 0.311, support = 3.99, residual support = 79.8: O QD TYR 83 - HB3 TYR 83 16.667% * 58.1455% (0.27 10.0 3.27 26.74) = 58.145% kept HE21 GLN 16 - HD3 PRO 52 16.667% * 24.1927% (0.32 1.0 7.09 258.54) = 24.193% kept QD TYR 83 - HD3 PRO 52 16.667% * 12.9145% (0.55 1.0 2.16 8.88) = 12.914% kept QE PHE 21 - HD3 PRO 52 16.667% * 3.6551% (0.14 1.0 2.40 13.35) = 3.655% kept HE21 GLN 16 - HB3 TYR 83 16.667% * 1.0775% (0.15 1.0 0.65 5.82) = 1.077% kept QE PHE 21 - HB3 TYR 83 16.667% * 0.0148% (0.07 1.0 0.02 0.02) = 0.015% Peak 3677 (7.68, 3.35, 39.09 ppm): 4 chemical-shift based assignments, quality = 0.355, support = 3.91, residual support = 100.0: O HN TYR 83 - HB3 TYR 83 25.000% * 55.5682% (0.27 10.0 2.52 26.74) = 55.568% kept HE21 GLN 16 - HD3 PRO 52 25.000% * 32.5352% (0.44 1.0 7.09 258.54) = 32.535% kept HN TYR 83 - HD3 PRO 52 25.000% * 10.4475% (0.55 1.0 1.83 8.88) = 10.448% kept HE21 GLN 16 - HB3 TYR 83 25.000% * 1.4490% (0.22 1.0 0.65 5.82) = 1.449% kept Peak 3678 (7.68, 2.33, 39.09 ppm): 4 chemical-shift based assignments, quality = 0.297, support = 3.33, residual support = 75.0: O HN TYR 83 - HB2 TYR 83 25.000% * 69.7024% (0.30 10.0 2.39 26.74) = 69.702% kept HE21 GLN 16 - HD3 PRO 52 25.000% * 21.5306% (0.27 1.0 7.09 258.54) = 21.531% kept HN TYR 83 - HD3 PRO 52 25.000% * 6.9138% (0.33 1.0 1.83 8.88) = 6.914% kept HE21 GLN 16 - HB2 TYR 83 25.000% * 1.8532% (0.24 1.0 0.66 5.82) = 1.853% kept Peak 3679 (6.89, 2.74, 39.91 ppm): 6 chemical-shift based assignments, quality = 0.403, support = 2.06, residual support = 9.47: O HD22 ASN 15 - HB3 ASN 15 16.667% * 62.3335% (0.31 10.0 1.95 10.31) = 62.333% kept QD PHE 21 - HD3 PRO 52 16.667% * 17.0825% (0.60 1.0 2.72 13.35) = 17.083% kept HD22 ASN 15 - HD3 PRO 52 16.667% * 12.3575% (0.55 1.0 2.15 5.01) = 12.358% kept HD21 ASN 119 - HD3 PRO 52 16.667% * 8.0946% (0.53 1.0 1.45 1.80) = 8.095% kept QD PHE 21 - HB3 ASN 15 16.667% * 0.0700% (0.33 1.0 0.02 0.12) = 0.070% HD21 ASN 119 - HB3 ASN 15 16.667% * 0.0619% (0.30 1.0 0.02 0.02) = 0.062% Peak 3680 (8.97, 2.74, 39.91 ppm): 10 chemical-shift based assignments, quality = 0.462, support = 2.62, residual support = 39.6: HN LEU 17 - HD3 PRO 52 10.000% * 51.7271% (0.60 3.57 73.75) = 51.727% kept HN MET 97 - HD3 PRO 52 10.000% * 17.5603% (0.53 1.37 1.00) = 17.560% kept HN ARG+ 22 - HD3 PRO 52 10.000% * 9.2301% (0.17 2.25 3.94) = 9.230% kept HN LEU 17 - HB3 ASN 15 10.000% * 6.9649% (0.33 0.86 0.43) = 6.965% kept HN PHE 21 - HD3 PRO 52 10.000% * 6.0071% (0.09 2.64 13.35) = 6.007% kept HN THR 96 - HD3 PRO 52 10.000% * 5.8362% (0.14 1.77 1.62) = 5.836% kept HN MET 97 - HB3 ASN 15 10.000% * 2.0447% (0.30 0.29 0.02) = 2.045% kept HN PHE 21 - HB3 ASN 15 10.000% * 0.5473% (0.05 0.43 0.12) = 0.547% HN ARG+ 22 - HB3 ASN 15 10.000% * 0.0457% (0.09 0.02 0.02) = 0.046% HN THR 96 - HB3 ASN 15 10.000% * 0.0366% (0.08 0.02 0.02) = 0.037% Peak 3681 (6.89, 2.97, 39.90 ppm): 6 chemical-shift based assignments, quality = 0.633, support = 2.24, residual support = 8.05: QD PHE 21 - HD3 PRO 52 16.667% * 45.1446% (0.67 2.72 13.35) = 45.145% kept HD22 ASN 15 - HD3 PRO 52 16.667% * 32.6577% (0.62 2.15 5.01) = 32.658% kept HD21 ASN 119 - HD3 PRO 52 16.667% * 21.3918% (0.60 1.45 1.80) = 21.392% kept QD PHE 21 - HE3 LYS+ 110 16.667% * 0.2879% (0.58 0.02 0.02) = 0.288% HD22 ASN 15 - HE3 LYS+ 110 16.667% * 0.2634% (0.53 0.02 0.02) = 0.263% HD21 ASN 119 - HE3 LYS+ 110 16.667% * 0.2547% (0.52 0.02 0.02) = 0.255% Peak 3682 (8.98, 2.97, 39.90 ppm): 4 chemical-shift based assignments, quality = 0.36, support = 3.11, residual support = 58.6: HN LEU 17 - HD3 PRO 52 25.000% * 79.2166% (0.39 3.57 73.75) = 79.217% kept HN MET 97 - HD3 PRO 52 25.000% * 20.1450% (0.26 1.37 1.00) = 20.145% kept HN LEU 17 - HE3 LYS+ 110 25.000% * 0.3839% (0.34 0.02 0.02) = 0.384% HN MET 97 - HE3 LYS+ 110 25.000% * 0.2545% (0.22 0.02 0.02) = 0.254% Peak 3683 (7.63, 2.62, 40.25 ppm): 6 chemical-shift based assignments, quality = 0.284, support = 4.04, residual support = 82.5: O HN ASP- 25 - HB2 ASP- 25 16.667% * 54.6668% (0.23 10.0 3.09 9.51) = 54.667% kept HE21 GLN 16 - HD3 PRO 52 16.667% * 29.7197% (0.35 1.0 7.09 258.54) = 29.720% kept HD21 ASN 57 - HD3 PRO 52 16.667% * 7.2500% (0.45 1.0 1.34 6.07) = 7.250% kept HN ASP- 25 - HD3 PRO 52 16.667% * 6.2654% (0.23 1.0 2.25 0.69) = 6.265% kept HE21 GLN 16 - HB2 ASP- 25 16.667% * 1.9923% (0.34 1.0 0.48 0.02) = 1.992% kept HD21 ASN 57 - HB2 ASP- 25 16.667% * 0.1058% (0.44 1.0 0.02 0.02) = 0.106% Peak 3684 (3.11, 2.62, 40.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.52) kept Peak 3685 (2.63, 2.62, 40.25 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.41) kept HB2 ASP- 25 - HB2 ASP- 25 (0.41) kept Peak 3686 (3.11, 3.10, 40.14 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.67) kept HB3 ASP- 25 - HB3 ASP- 25 (0.14) kept Peak 3687 (7.64, 3.10, 40.11 ppm): 6 chemical-shift based assignments, quality = 0.399, support = 5.79, residual support = 202.0: HE21 GLN 16 - HD3 PRO 52 16.667% * 77.6576% (0.44 7.09 258.54) = 77.658% kept HD21 ASN 57 - HD3 PRO 52 16.667% * 9.3833% (0.28 1.34 6.07) = 9.383% kept HN TYR 83 - HD3 PRO 52 16.667% * 7.7519% (0.17 1.83 8.88) = 7.752% kept HE21 GLN 16 - HB3 ASP- 25 16.667% * 4.9842% (0.43 0.46 0.02) = 4.984% kept HD21 ASN 57 - HB3 ASP- 25 16.667% * 0.1388% (0.28 0.02 0.02) = 0.139% HN TYR 83 - HB3 ASP- 25 16.667% * 0.0842% (0.17 0.02 0.02) = 0.084% Peak 3688 (8.89, 2.64, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.18, support = 2.19, residual support = 10.6: O HN ASP- 36 - HB3 ASP- 36 16.667% * 46.7382% (0.07 10.0 2.04 8.65) = 46.738% kept HN GLN 102 - HD3 PRO 52 16.667% * 27.5132% (0.31 1.0 2.57 8.09) = 27.513% kept HN ASP- 36 - HD3 PRO 52 16.667% * 17.9862% (0.32 1.0 1.59 2.52) = 17.986% kept HN ILE 68 - HD3 PRO 52 16.667% * 7.7083% (0.07 1.0 3.21 49.85) = 7.708% kept HN GLN 102 - HB3 ASP- 36 16.667% * 0.0442% (0.06 1.0 0.02 0.02) = 0.044% HN ILE 68 - HB3 ASP- 36 16.667% * 0.0099% (0.01 1.0 0.02 0.02) = 0.010% Peak 3689 (8.89, 2.53, 40.90 ppm): 9 chemical-shift based assignments, quality = 0.293, support = 2.58, residual support = 9.1: O HN ASP- 36 - HB2 ASP- 36 11.111% * 65.8397% (0.36 10.0 2.81 8.65) = 65.840% kept O HN ASP- 36 - HB3 ASP- 36 11.111% * 21.2041% (0.12 10.0 2.04 8.65) = 21.204% kept HN GLN 102 - HD3 PRO 52 11.111% * 6.6474% (0.28 1.0 2.57 8.09) = 6.647% kept HN ASP- 36 - HD3 PRO 52 11.111% * 4.3456% (0.30 1.0 1.59 2.52) = 4.346% kept HN ILE 68 - HD3 PRO 52 11.111% * 1.8624% (0.06 1.0 3.21 49.85) = 1.862% kept HN GLN 102 - HB2 ASP- 36 11.111% * 0.0623% (0.34 1.0 0.02 0.02) = 0.062% HN GLN 102 - HB3 ASP- 36 11.111% * 0.0201% (0.11 1.0 0.02 0.02) = 0.020% HN ILE 68 - HB2 ASP- 36 11.111% * 0.0140% (0.08 1.0 0.02 0.02) = 0.014% HN ILE 68 - HB3 ASP- 36 11.111% * 0.0045% (0.02 1.0 0.02 0.02) = 0.005% Peak 3690 (7.75, 2.53, 40.90 ppm): 18 chemical-shift based assignments, quality = 0.235, support = 3.42, residual support = 103.9: HE21 GLN 16 - HD3 PRO 52 5.556% * 30.3070% (0.16 7.09 258.54) = 30.307% kept HN ALA 37 - HB2 ASP- 36 5.556% * 17.7997% (0.39 1.70 6.04) = 17.800% kept HN ALA 37 - HD3 PRO 52 5.556% * 13.2358% (0.33 1.52 2.90) = 13.236% kept HN ALA 42 - HD3 PRO 52 5.556% * 11.1838% (0.23 1.81 3.46) = 11.184% kept HE22 GLN 16 - HD3 PRO 52 5.556% * 8.9697% (0.08 3.97 258.54) = 8.970% kept HN ALA 37 - HB3 ASP- 36 5.556% * 7.5466% (0.13 2.23 6.04) = 7.547% kept HN VAL 125 - HD3 PRO 52 5.556% * 5.0618% (0.35 0.54 0.15) = 5.062% kept HN SER 124 - HD3 PRO 52 5.556% * 2.2692% (0.33 0.26 0.02) = 2.269% kept HE21 GLN 16 - HB2 ASP- 36 5.556% * 2.2051% (0.19 0.43 0.02) = 2.205% kept HE21 GLN 16 - HB3 ASP- 36 5.556% * 0.5750% (0.06 0.35 0.02) = 0.575% HN VAL 125 - HB2 ASP- 36 5.556% * 0.2274% (0.43 0.02 0.02) = 0.227% HN SER 124 - HB2 ASP- 36 5.556% * 0.2099% (0.39 0.02 0.02) = 0.210% HN ALA 42 - HB2 ASP- 36 5.556% * 0.1484% (0.28 0.02 0.02) = 0.148% HN VAL 125 - HB3 ASP- 36 5.556% * 0.0732% (0.14 0.02 0.02) = 0.073% HN SER 124 - HB3 ASP- 36 5.556% * 0.0676% (0.13 0.02 0.02) = 0.068% HE22 GLN 16 - HB2 ASP- 36 5.556% * 0.0545% (0.10 0.02 0.02) = 0.054% HN ALA 42 - HB3 ASP- 36 5.556% * 0.0478% (0.09 0.02 0.02) = 0.048% HE22 GLN 16 - HB3 ASP- 36 5.556% * 0.0175% (0.03 0.02 0.02) = 0.018% Peak 3691 (7.75, 2.64, 40.90 ppm): 12 chemical-shift based assignments, quality = 0.223, support = 4.02, residual support = 135.9: HE21 GLN 16 - HD3 PRO 52 8.333% * 40.1618% (0.18 7.09 258.54) = 40.162% kept HN ALA 37 - HD3 PRO 52 8.333% * 17.5397% (0.36 1.52 2.90) = 17.540% kept HN ALA 42 - HD3 PRO 52 8.333% * 14.8205% (0.25 1.81 3.46) = 14.820% kept HE22 GLN 16 - HD3 PRO 52 8.333% * 11.8863% (0.09 3.97 258.54) = 11.886% kept HN VAL 125 - HD3 PRO 52 8.333% * 6.7077% (0.39 0.54 0.15) = 6.708% kept HN ALA 37 - HB3 ASP- 36 8.333% * 5.3257% (0.07 2.23 6.04) = 5.326% kept HN SER 124 - HD3 PRO 52 8.333% * 3.0071% (0.36 0.26 0.02) = 3.007% kept HE21 GLN 16 - HB3 ASP- 36 8.333% * 0.4058% (0.04 0.35 0.02) = 0.406% HN VAL 125 - HB3 ASP- 36 8.333% * 0.0517% (0.08 0.02 0.02) = 0.052% HN SER 124 - HB3 ASP- 36 8.333% * 0.0477% (0.07 0.02 0.02) = 0.048% HN ALA 42 - HB3 ASP- 36 8.333% * 0.0337% (0.05 0.02 0.02) = 0.034% HE22 GLN 16 - HB3 ASP- 36 8.333% * 0.0124% (0.02 0.02 0.02) = 0.012% Peak 3692 (8.96, 1.92, 41.19 ppm): 10 chemical-shift based assignments, quality = 0.45, support = 2.52, residual support = 12.4: HN ARG+ 22 - HB ILE 29 10.000% * 42.7927% (0.67 2.75 3.13) = 42.793% kept HN PHE 21 - HB ILE 29 10.000% * 24.9913% (0.50 2.17 9.39) = 24.991% kept HN LEU 17 - HD3 PRO 52 10.000% * 10.4036% (0.13 3.57 73.75) = 10.404% kept HN ARG+ 22 - HD3 PRO 52 10.000% * 6.2462% (0.12 2.25 3.94) = 6.246% kept HN PHE 21 - HD3 PRO 52 10.000% * 5.4267% (0.09 2.64 13.35) = 5.427% kept HN MET 97 - HD3 PRO 52 10.000% * 4.7148% (0.15 1.37 1.00) = 4.715% kept HN THR 96 - HD3 PRO 52 10.000% * 4.4333% (0.11 1.77 1.62) = 4.433% kept HN MET 97 - HB ILE 29 10.000% * 0.3854% (0.83 0.02 0.02) = 0.385% HN LEU 17 - HB ILE 29 10.000% * 0.3262% (0.71 0.02 4.32) = 0.326% HN THR 96 - HB ILE 29 10.000% * 0.2798% (0.61 0.02 0.02) = 0.280% Peak 3695 (7.97, 1.17, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 2.27, residual support = 6.65: HE22 GLN 16 - HB ILE 68 33.333% * 95.7641% (0.66 2.36 6.94) = 95.764% kept HN LYS+ 72 - HB ILE 68 33.333% * 3.6940% (0.41 0.15 0.02) = 3.694% kept HN LEU 43 - HB ILE 68 33.333% * 0.5419% (0.44 0.02 0.95) = 0.542% Peak 3696 (7.01, 1.17, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.166, support = 2.25, residual support = 5.22: HE21 GLN 16 - HB ILE 68 50.000% * 71.7640% (0.19 2.45 6.94) = 71.764% kept QE PHE 21 - HB ILE 68 50.000% * 28.2360% (0.11 1.74 0.86) = 28.236% kept Peak 3697 (6.88, 1.17, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.45, support = 0.403, residual support = 0.66: QD PHE 21 - HB ILE 68 25.000% * 43.5120% (0.64 0.28 0.86) = 43.512% kept HZ PHE 21 - HB ILE 68 25.000% * 32.5882% (0.19 0.72 0.86) = 32.588% kept HD22 ASN 15 - HB ILE 68 25.000% * 20.6559% (0.41 0.21 0.02) = 20.656% kept HD21 ASN 119 - HB ILE 68 25.000% * 3.2439% (0.68 0.02 0.02) = 3.244% kept Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 3698 (7.97, 2.11, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.417, support = 3.57, residual support = 39.5: O HN LEU 43 - HB3 LEU 43 11.111% * 51.9578% (0.48 10.0 3.77 35.54) = 51.958% kept O HN LEU 43 - HB2 LEU 43 11.111% * 31.5534% (0.29 10.0 3.92 35.54) = 31.553% kept HE22 GLN 16 - HB3 LEU 43 11.111% * 7.5384% (0.71 1.0 1.94 2.65) = 7.538% kept HE22 GLN 16 - HB2 LEU 43 11.111% * 3.8110% (0.43 1.0 1.61 2.65) = 3.811% kept HE22 GLN 16 - HD3 PRO 52 11.111% * 3.6944% (0.17 1.0 3.97 258.54) = 3.694% kept HN LEU 43 - HD3 PRO 52 11.111% * 1.0591% (0.11 1.0 1.70 1.02) = 1.059% kept HN LYS+ 72 - HD3 PRO 52 11.111% * 0.3076% (0.11 1.0 0.53 0.02) = 0.308% HN LYS+ 72 - HB3 LEU 43 11.111% * 0.0487% (0.45 1.0 0.02 0.02) = 0.049% HN LYS+ 72 - HB2 LEU 43 11.111% * 0.0296% (0.27 1.0 0.02 0.02) = 0.030% Peak 3699 (7.02, 2.11, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.113, support = 3.17, residual support = 86.3: HE21 GLN 16 - HD3 PRO 52 16.667% * 32.2982% (0.05 7.09 258.54) = 32.298% kept QE PHE 21 - HB3 LEU 43 16.667% * 21.0573% (0.18 1.27 2.52) = 21.057% kept HE21 GLN 16 - HB2 LEU 43 16.667% * 13.4460% (0.13 1.16 2.65) = 13.446% kept QE PHE 21 - HB2 LEU 43 16.667% * 13.1054% (0.11 1.30 2.52) = 13.105% kept HE21 GLN 16 - HB3 LEU 43 16.667% * 10.5732% (0.21 0.56 2.65) = 10.573% kept QE PHE 21 - HD3 PRO 52 16.667% * 9.5199% (0.04 2.40 13.35) = 9.520% kept Peak 3700 (6.88, 2.11, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.387, support = 1.32, residual support = 4.44: QD PHE 21 - HB3 LEU 43 8.333% * 21.3838% (0.74 0.80 2.52) = 21.384% kept QD PHE 21 - HD3 PRO 52 8.333% * 17.3038% (0.18 2.72 13.35) = 17.304% kept QD PHE 21 - HB2 LEU 43 8.333% * 12.7296% (0.45 0.79 2.52) = 12.730% kept HD22 ASN 15 - HD3 PRO 52 8.333% * 10.4788% (0.13 2.15 5.01) = 10.479% kept HD21 ASN 119 - HB2 LEU 43 8.333% * 10.1394% (0.43 0.65 0.11) = 10.139% kept HD21 ASN 119 - HD3 PRO 52 8.333% * 8.9616% (0.17 1.45 1.80) = 8.962% kept HD21 ASN 119 - HB3 LEU 43 8.333% * 7.9945% (0.71 0.31 0.11) = 7.994% kept HZ PHE 21 - HB3 LEU 43 8.333% * 3.9009% (0.13 0.84 2.52) = 3.901% kept HZ PHE 21 - HD3 PRO 52 8.333% * 2.9974% (0.03 2.68 13.35) = 2.997% kept HZ PHE 21 - HB2 LEU 43 8.333% * 2.4319% (0.08 0.86 2.52) = 2.432% kept HD22 ASN 15 - HB2 LEU 43 8.333% * 1.2708% (0.34 0.10 0.02) = 1.271% kept HD22 ASN 15 - HB3 LEU 43 8.333% * 0.4074% (0.56 0.02 0.02) = 0.407% Peak 3701 (9.46, 1.62, 41.82 ppm): 1 chemical-shift based assignment, quality = 0.0623, support = 1.07, residual support = 2.32: HN HIS+ 98 - HD3 PRO 52 100.000% *100.0000% (0.06 1.07 2.32) = 100.000% kept Not enough quality. Peak unassigned. Peak 3702 (9.34, 1.74, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.0248, support = 2.51, residual support = 8.96: HN THR 24 - HD3 PRO 52 100.000% *100.0000% (0.02 2.51 8.96) = 100.000% kept Peak 3703 (9.05, 2.64, 41.23 ppm): 8 chemical-shift based assignments, quality = 0.17, support = 2.41, residual support = 9.0: HN GLU- 54 - HD3 PRO 52 12.500% * 48.7038% (0.20 3.37 12.58) = 48.704% kept HN GLY 30 - HD3 PRO 52 12.500% * 19.1683% (0.13 2.09 2.42) = 19.168% kept HN LYS+ 66 - HD3 PRO 52 12.500% * 18.2004% (0.17 1.49 11.36) = 18.200% kept HN THR 79 - HD3 PRO 52 12.500% * 7.4910% (0.15 0.67 2.95) = 7.491% kept HN THR 79 - HB3 ASP- 82 12.500% * 5.9282% (0.11 0.75 2.09) = 5.928% kept HN GLU- 54 - HB3 ASP- 82 12.500% * 0.2050% (0.14 0.02 0.02) = 0.205% HN LYS+ 66 - HB3 ASP- 82 12.500% * 0.1732% (0.12 0.02 0.02) = 0.173% HN GLY 30 - HB3 ASP- 82 12.500% * 0.1300% (0.09 0.02 0.02) = 0.130% Peak 3704 (9.05, 2.17, 41.26 ppm): 8 chemical-shift based assignments, quality = 0.103, support = 2.29, residual support = 8.11: HN GLU- 54 - HD3 PRO 52 12.500% * 42.4832% (0.11 3.37 12.58) = 42.483% kept HN THR 79 - HB2 ASP- 82 12.500% * 17.5143% (0.12 1.29 2.09) = 17.514% kept HN GLY 30 - HD3 PRO 52 12.500% * 16.7201% (0.07 2.09 2.42) = 16.720% kept HN LYS+ 66 - HD3 PRO 52 12.500% * 15.8758% (0.10 1.49 11.36) = 15.876% kept HN THR 79 - HD3 PRO 52 12.500% * 6.5342% (0.09 0.67 2.95) = 6.534% kept HN GLU- 54 - HB2 ASP- 82 12.500% * 0.3520% (0.16 0.02 0.02) = 0.352% HN LYS+ 66 - HB2 ASP- 82 12.500% * 0.2973% (0.13 0.02 0.02) = 0.297% HN GLY 30 - HB2 ASP- 82 12.500% * 0.2232% (0.10 0.02 0.02) = 0.223% Peak 3705 (8.26, 2.72, 41.54 ppm): 26 chemical-shift based assignments, quality = 0.236, support = 2.11, residual support = 49.5: O HN ASP- 115 - HB3 ASP- 115 3.846% * 41.3309% (0.19 10.0 1.68 8.76) = 41.331% kept HN GLN 16 - HD3 PRO 52 3.846% * 16.8122% (0.36 1.0 3.51 258.54) = 16.812% kept HN THR 106 - HD3 PRO 52 3.846% * 11.5520% (0.38 1.0 2.31 5.35) = 11.552% kept HN LEU 67 - HD3 PRO 52 3.846% * 6.4306% (0.18 1.0 2.77 17.22) = 6.431% kept HN GLY 58 - HD3 PRO 52 3.846% * 5.4067% (0.13 1.0 3.06 6.47) = 5.407% kept HN LYS+ 81 - HD3 PRO 52 3.846% * 3.9161% (0.18 1.0 1.68 1.80) = 3.916% kept HN ASP- 115 - HD3 PRO 52 3.846% * 3.5003% (0.39 1.0 0.68 0.02) = 3.500% kept HN SER 49 - HD3 PRO 52 3.846% * 2.9608% (0.09 1.0 2.56 5.77) = 2.961% kept HN GLU- 12 - HD3 PRO 52 3.846% * 2.3545% (0.22 1.0 0.80 0.47) = 2.355% kept HN ASN 89 - HD3 PRO 52 3.846% * 1.6938% (0.18 1.0 0.73 0.12) = 1.694% kept HN MET 118 - HD3 PRO 52 3.846% * 1.3585% (0.16 1.0 0.64 0.02) = 1.359% kept HN ASP- 28 - HD3 PRO 52 3.846% * 1.0785% (0.06 1.0 1.35 3.83) = 1.078% kept HN HIS+ 8 - HD3 PRO 52 3.846% * 0.8354% (0.07 1.0 0.92 0.11) = 0.835% HN HIS+ 7 - HD3 PRO 52 3.846% * 0.4745% (0.33 1.0 0.11 0.02) = 0.474% HN THR 106 - HB3 ASP- 115 3.846% * 0.0480% (0.18 1.0 0.02 0.02) = 0.048% HN GLN 16 - HB3 ASP- 115 3.846% * 0.0459% (0.17 1.0 0.02 0.02) = 0.046% HN HIS+ 7 - HB3 ASP- 115 3.846% * 0.0415% (0.16 1.0 0.02 0.02) = 0.042% HN GLU- 12 - HB3 ASP- 115 3.846% * 0.0281% (0.11 1.0 0.02 0.02) = 0.028% HN ASN 89 - HB3 ASP- 115 3.846% * 0.0223% (0.08 1.0 0.02 0.02) = 0.022% HN LEU 67 - HB3 ASP- 115 3.846% * 0.0223% (0.08 1.0 0.02 0.02) = 0.022% HN LYS+ 81 - HB3 ASP- 115 3.846% * 0.0223% (0.08 1.0 0.02 0.02) = 0.022% HN MET 118 - HB3 ASP- 115 3.846% * 0.0204% (0.08 1.0 0.02 0.02) = 0.020% HN GLY 58 - HB3 ASP- 115 3.846% * 0.0170% (0.06 1.0 0.02 0.02) = 0.017% HN SER 49 - HB3 ASP- 115 3.846% * 0.0111% (0.04 1.0 0.02 0.02) = 0.011% HN HIS+ 8 - HB3 ASP- 115 3.846% * 0.0087% (0.03 1.0 0.02 0.02) = 0.009% HN ASP- 28 - HB3 ASP- 115 3.846% * 0.0077% (0.03 1.0 0.02 0.02) = 0.008% Peak 3706 (8.26, 2.53, 41.54 ppm): 26 chemical-shift based assignments, quality = 0.218, support = 2.05, residual support = 45.1: O HN ASP- 115 - HB2 ASP- 115 3.846% * 47.4496% (0.21 10.0 1.68 8.76) = 47.450% kept HN GLN 16 - HD3 PRO 52 3.846% * 15.0374% (0.31 1.0 3.51 258.54) = 15.037% kept HN THR 106 - HD3 PRO 52 3.846% * 10.3325% (0.33 1.0 2.31 5.35) = 10.332% kept HN LEU 67 - HD3 PRO 52 3.846% * 5.7517% (0.15 1.0 2.77 17.22) = 5.752% kept HN GLY 58 - HD3 PRO 52 3.846% * 4.8360% (0.12 1.0 3.06 6.47) = 4.836% kept HN LYS+ 81 - HD3 PRO 52 3.846% * 3.5027% (0.15 1.0 1.68 1.80) = 3.503% kept HN ASP- 115 - HD3 PRO 52 3.846% * 3.1308% (0.33 1.0 0.68 0.02) = 3.131% kept HN SER 49 - HD3 PRO 52 3.846% * 2.6482% (0.08 1.0 2.56 5.77) = 2.648% kept HN GLU- 12 - HD3 PRO 52 3.846% * 2.1060% (0.19 1.0 0.80 0.47) = 2.106% kept HN ASN 89 - HD3 PRO 52 3.846% * 1.5150% (0.15 1.0 0.73 0.12) = 1.515% kept HN MET 118 - HD3 PRO 52 3.846% * 1.2151% (0.14 1.0 0.64 0.02) = 1.215% kept HN ASP- 28 - HD3 PRO 52 3.846% * 0.9646% (0.05 1.0 1.35 3.83) = 0.965% HN HIS+ 8 - HD3 PRO 52 3.846% * 0.7472% (0.06 1.0 0.92 0.11) = 0.747% HN HIS+ 7 - HD3 PRO 52 3.846% * 0.4244% (0.28 1.0 0.11 0.02) = 0.424% HN THR 106 - HB2 ASP- 115 3.846% * 0.0551% (0.20 1.0 0.02 0.02) = 0.055% HN GLN 16 - HB2 ASP- 115 3.846% * 0.0527% (0.19 1.0 0.02 0.02) = 0.053% HN HIS+ 7 - HB2 ASP- 115 3.846% * 0.0477% (0.17 1.0 0.02 0.02) = 0.048% HN GLU- 12 - HB2 ASP- 115 3.846% * 0.0323% (0.12 1.0 0.02 0.02) = 0.032% HN ASN 89 - HB2 ASP- 115 3.846% * 0.0256% (0.09 1.0 0.02 0.02) = 0.026% HN LEU 67 - HB2 ASP- 115 3.846% * 0.0256% (0.09 1.0 0.02 0.02) = 0.026% HN LYS+ 81 - HB2 ASP- 115 3.846% * 0.0256% (0.09 1.0 0.02 0.02) = 0.026% HN MET 118 - HB2 ASP- 115 3.846% * 0.0235% (0.09 1.0 0.02 0.02) = 0.023% HN GLY 58 - HB2 ASP- 115 3.846% * 0.0195% (0.07 1.0 0.02 0.02) = 0.019% HN SER 49 - HB2 ASP- 115 3.846% * 0.0127% (0.05 1.0 0.02 0.02) = 0.013% HN HIS+ 8 - HB2 ASP- 115 3.846% * 0.0100% (0.04 1.0 0.02 0.02) = 0.010% HN ASP- 28 - HB2 ASP- 115 3.846% * 0.0088% (0.03 1.0 0.02 0.02) = 0.009% Peak 3707 (4.86, 2.53, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.214, support = 3.65, residual support = 31.4: HA ILE 19 - HD3 PRO 52 16.667% * 46.2420% (0.16 5.38 55.16) = 46.242% kept HA THR 95 - HD3 PRO 52 16.667% * 39.9022% (0.30 2.52 12.75) = 39.902% kept HA SER 69 - HD3 PRO 52 16.667% * 8.2385% (0.09 1.68 9.22) = 8.238% kept HA THR 95 - HB2 ASP- 115 16.667% * 3.8433% (0.19 0.39 0.02) = 3.843% kept HA ILE 19 - HB2 ASP- 115 16.667% * 1.7137% (0.10 0.32 0.02) = 1.714% kept HA SER 69 - HB2 ASP- 115 16.667% * 0.0604% (0.06 0.02 0.02) = 0.060% Peak 3708 (4.86, 2.72, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 3.69, residual support = 31.7: HA ILE 19 - HD3 PRO 52 16.667% * 46.8230% (0.19 5.38 55.16) = 46.823% kept HA THR 95 - HD3 PRO 52 16.667% * 40.4036% (0.35 2.52 12.75) = 40.404% kept HA SER 69 - HD3 PRO 52 16.667% * 8.3420% (0.11 1.68 9.22) = 8.342% kept HA THR 95 - HB3 ASP- 115 16.667% * 3.0319% (0.17 0.39 0.02) = 3.032% kept HA ILE 19 - HB3 ASP- 115 16.667% * 1.3519% (0.09 0.32 0.02) = 1.352% kept HA SER 69 - HB3 ASP- 115 16.667% * 0.0477% (0.05 0.02 0.02) = 0.048% Peak 3709 (5.08, 2.60, 42.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3710 (7.33, 3.17, 42.79 ppm): 42 chemical-shift based assignments, quality = 0.537, support = 3.4, residual support = 54.9: O QD PHE 34 - HB3 PHE 34 2.381% * 53.2809% (0.58 10.0 3.65 40.04) = 53.281% kept HE21 GLN 16 - HD3 PRO 52 2.381% * 9.2743% (0.28 1.0 7.09 258.54) = 9.274% kept QE PHE 34 - HB3 PHE 34 2.381% * 7.5331% (0.80 1.0 2.05 40.04) = 7.533% kept HZ PHE 34 - HB3 PHE 34 2.381% * 7.0693% (0.80 1.0 1.93 40.04) = 7.069% kept HE21 GLN 16 - HB3 PHE 34 2.381% * 5.7357% (0.76 1.0 1.63 7.29) = 5.736% kept HZ2 TRP 51 - HD3 PRO 52 2.381% * 5.0983% (0.30 1.0 3.73 45.43) = 5.098% kept HZ PHE 34 - HD3 PRO 52 2.381% * 2.9920% (0.30 1.0 2.19 9.66) = 2.992% kept QE PHE 34 - HD3 PRO 52 2.381% * 2.4359% (0.30 1.0 1.78 9.66) = 2.436% kept QD PHE 34 - HD3 PRO 52 2.381% * 2.3896% (0.22 1.0 2.41 9.66) = 2.390% kept HN ARG+ 84 - HD3 PRO 52 2.381% * 1.5948% (0.17 1.0 2.06 11.22) = 1.595% kept HN VAL 47 - HD3 PRO 52 2.381% * 1.4133% (0.19 1.0 1.60 4.29) = 1.413% kept HE21 GLN 16 - HA1 GLY 58 2.381% * 0.5272% (0.07 1.0 1.76 1.21) = 0.527% HE21 GLN 16 - HE3 LYS+ 81 2.381% * 0.2380% (0.06 1.0 0.87 1.17) = 0.238% QE PHE 34 - HA1 GLY 58 2.381% * 0.1154% (0.07 1.0 0.37 0.02) = 0.115% HZ2 TRP 51 - HB3 PHE 34 2.381% * 0.0734% (0.80 1.0 0.02 0.02) = 0.073% HN VAL 47 - HB3 PHE 34 2.381% * 0.0475% (0.52 1.0 0.02 0.02) = 0.047% HN ARG+ 84 - HB3 PHE 34 2.381% * 0.0415% (0.45 1.0 0.02 0.02) = 0.042% HZ PHE 34 - HE3 LYS+ 72 2.381% * 0.0106% (0.12 1.0 0.02 0.02) = 0.011% QE PHE 34 - HE3 LYS+ 72 2.381% * 0.0106% (0.12 1.0 0.02 0.02) = 0.011% HZ2 TRP 51 - HE3 LYS+ 72 2.381% * 0.0106% (0.12 1.0 0.02 0.02) = 0.011% HE21 GLN 16 - HE3 LYS+ 72 2.381% * 0.0101% (0.11 1.0 0.02 0.02) = 0.010% QD PHE 34 - HE3 LYS+ 72 2.381% * 0.0077% (0.08 1.0 0.02 0.02) = 0.008% HN VAL 47 - HE3 LYS+ 72 2.381% * 0.0069% (0.07 1.0 0.02 0.02) = 0.007% HZ2 TRP 51 - HA1 GLY 58 2.381% * 0.0063% (0.07 1.0 0.02 3.15) = 0.006% HZ PHE 34 - HA1 GLY 58 2.381% * 0.0063% (0.07 1.0 0.02 0.02) = 0.006% HN ARG+ 84 - HE3 LYS+ 72 2.381% * 0.0060% (0.07 1.0 0.02 0.02) = 0.006% HZ2 TRP 51 - HE3 LYS+ 81 2.381% * 0.0057% (0.06 1.0 0.02 0.02) = 0.006% QE PHE 34 - HE3 LYS+ 81 2.381% * 0.0057% (0.06 1.0 0.02 0.02) = 0.006% HZ PHE 34 - HE3 LYS+ 81 2.381% * 0.0057% (0.06 1.0 0.02 0.02) = 0.006% QD PHE 34 - HA1 GLY 58 2.381% * 0.0045% (0.05 1.0 0.02 0.02) = 0.005% HZ PHE 34 - HE3 LYS+ 108 2.381% * 0.0042% (0.05 1.0 0.02 0.02) = 0.004% HZ2 TRP 51 - HE3 LYS+ 108 2.381% * 0.0042% (0.05 1.0 0.02 0.61) = 0.004% QE PHE 34 - HE3 LYS+ 108 2.381% * 0.0042% (0.05 1.0 0.02 0.02) = 0.004% QD PHE 34 - HE3 LYS+ 81 2.381% * 0.0041% (0.05 1.0 0.02 0.02) = 0.004% HN VAL 47 - HA1 GLY 58 2.381% * 0.0040% (0.04 1.0 0.02 0.02) = 0.004% HE21 GLN 16 - HE3 LYS+ 108 2.381% * 0.0040% (0.04 1.0 0.02 0.38) = 0.004% HN VAL 47 - HE3 LYS+ 81 2.381% * 0.0037% (0.04 1.0 0.02 0.02) = 0.004% HN ARG+ 84 - HA1 GLY 58 2.381% * 0.0035% (0.04 1.0 0.02 0.02) = 0.004% HN ARG+ 84 - HE3 LYS+ 81 2.381% * 0.0032% (0.04 1.0 0.02 0.02) = 0.003% QD PHE 34 - HE3 LYS+ 108 2.381% * 0.0030% (0.03 1.0 0.02 0.02) = 0.003% HN VAL 47 - HE3 LYS+ 108 2.381% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003% HN ARG+ 84 - HE3 LYS+ 108 2.381% * 0.0024% (0.03 1.0 0.02 0.02) = 0.002% Peak 3711 (8.77, 3.17, 42.79 ppm): 24 chemical-shift based assignments, quality = 0.564, support = 3.85, residual support = 34.8: O HN PHE 34 - HB3 PHE 34 4.167% * 82.6928% (0.64 10.0 4.10 40.04) = 82.693% kept HN THR 95 - HD3 PRO 52 4.167% * 6.0917% (0.26 1.0 3.65 12.75) = 6.092% kept HN PHE 34 - HD3 PRO 52 4.167% * 4.9767% (0.24 1.0 3.23 9.66) = 4.977% kept HN SER 69 - HD3 PRO 52 4.167% * 2.2399% (0.19 1.0 1.80 9.22) = 2.240% kept HN VAL 62 - HD3 PRO 52 4.167% * 1.9898% (0.18 1.0 1.70 9.00) = 1.990% kept HN THR 95 - HB3 PHE 34 4.167% * 0.9917% (0.69 1.0 0.22 0.02) = 0.992% HN SER 69 - HB3 PHE 34 4.167% * 0.6761% (0.52 1.0 0.20 0.02) = 0.676% HN THR 95 - HA1 GLY 58 4.167% * 0.1764% (0.06 1.0 0.46 0.02) = 0.176% HN VAL 62 - HB3 PHE 34 4.167% * 0.0626% (0.48 1.0 0.02 0.02) = 0.063% HN THR 95 - HE3 LYS+ 72 4.167% * 0.0129% (0.10 1.0 0.02 0.21) = 0.013% HN PHE 34 - HE3 LYS+ 72 4.167% * 0.0119% (0.09 1.0 0.02 0.02) = 0.012% HN SER 69 - HE3 LYS+ 72 4.167% * 0.0096% (0.07 1.0 0.02 0.02) = 0.010% HN VAL 62 - HE3 LYS+ 72 4.167% * 0.0090% (0.07 1.0 0.02 0.54) = 0.009% HN PHE 34 - HA1 GLY 58 4.167% * 0.0070% (0.05 1.0 0.02 0.02) = 0.007% HN THR 95 - HE3 LYS+ 81 4.167% * 0.0070% (0.05 1.0 0.02 0.02) = 0.007% HN PHE 34 - HE3 LYS+ 81 4.167% * 0.0064% (0.05 1.0 0.02 0.02) = 0.006% HN SER 69 - HA1 GLY 58 4.167% * 0.0057% (0.04 1.0 0.02 0.02) = 0.006% HN VAL 62 - HA1 GLY 58 4.167% * 0.0053% (0.04 1.0 0.02 0.02) = 0.005% HN SER 69 - HE3 LYS+ 81 4.167% * 0.0052% (0.04 1.0 0.02 0.02) = 0.005% HN THR 95 - HE3 LYS+ 108 4.167% * 0.0051% (0.04 1.0 0.02 0.02) = 0.005% HN VAL 62 - HE3 LYS+ 81 4.167% * 0.0049% (0.04 1.0 0.02 0.02) = 0.005% HN PHE 34 - HE3 LYS+ 108 4.167% * 0.0047% (0.04 1.0 0.02 0.02) = 0.005% HN SER 69 - HE3 LYS+ 108 4.167% * 0.0038% (0.03 1.0 0.02 0.02) = 0.004% HN VAL 62 - HE3 LYS+ 108 4.167% * 0.0035% (0.03 1.0 0.02 0.02) = 0.004% Peak 3712 (8.78, 2.60, 42.79 ppm): 12 chemical-shift based assignments, quality = 0.342, support = 3.66, residual support = 32.8: O HN PHE 34 - HB2 PHE 34 8.333% * 76.8319% (0.36 10.0 4.03 40.04) = 76.832% kept HN THR 95 - HD3 PRO 52 8.333% * 8.9919% (0.23 1.0 3.65 12.75) = 8.992% kept HN SER 69 - HD3 PRO 52 8.333% * 4.0926% (0.21 1.0 1.80 9.22) = 4.093% kept HN PHE 34 - HD3 PRO 52 8.333% * 3.8735% (0.11 1.0 3.23 9.66) = 3.874% kept HN THR 95 - HB2 PHE 34 8.333% * 1.7474% (0.74 1.0 0.22 0.02) = 1.747% kept HN THR 95 - HA1 GLY 58 8.333% * 1.5291% (0.31 1.0 0.46 0.02) = 1.529% kept HN SER 69 - HB2 PHE 34 8.333% * 1.4747% (0.69 1.0 0.20 0.02) = 1.475% kept HN VAL 62 - HD3 PRO 52 8.333% * 1.2965% (0.07 1.0 1.70 9.00) = 1.296% kept HN SER 69 - HA1 GLY 58 8.333% * 0.0611% (0.29 1.0 0.02 0.02) = 0.061% HN VAL 62 - HB2 PHE 34 8.333% * 0.0487% (0.23 1.0 0.02 0.02) = 0.049% HN PHE 34 - HA1 GLY 58 8.333% * 0.0322% (0.15 1.0 0.02 0.02) = 0.032% HN VAL 62 - HA1 GLY 58 8.333% * 0.0204% (0.10 1.0 0.02 0.02) = 0.020% Peak 3713 (5.08, 3.17, 42.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3714 (4.79, 1.73, 41.57 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 3715 (4.79, 1.93, 41.57 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 3717 (2.72, 1.93, 41.57 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.12) kept Peak 3718 (0.28, 1.73, 41.57 ppm): 1 chemical-shift based assignment, quality = 0.0862, support = 5.23, residual support = 73.8: T QD2 LEU 23 - HD3 PRO 52 100.000% *100.0000% (0.09 10.00 5.23 73.82) = 100.000% kept Peak 3719 (0.28, 1.93, 41.56 ppm): 3 chemical-shift based assignments, quality = 0.372, support = 3.32, residual support = 30.5: O T QD2 LEU 23 - HB2 LEU 23 33.333% * 52.1446% (0.47 10.0 10.00 3.77 33.84) = 52.145% kept T QD2 LEU 23 - HB ILE 29 33.333% * 33.6135% (0.33 1.0 10.00 1.82 7.09) = 33.614% kept T QD2 LEU 23 - HD3 PRO 52 33.333% * 14.2419% (0.13 1.0 10.00 5.23 73.82) = 14.242% kept Peak 3720 (0.61, 1.93, 41.56 ppm): 3 chemical-shift based assignments, quality = 0.185, support = 2.89, residual support = 29.9: O T QD1 LEU 23 - HB2 LEU 23 33.333% * 50.7066% (0.23 10.0 10.00 2.93 33.84) = 50.707% kept T QD1 LEU 23 - HB ILE 29 33.333% * 35.4443% (0.16 1.0 10.00 1.98 7.09) = 35.444% kept T QD1 LEU 23 - HD3 PRO 52 33.333% * 13.8491% (0.06 1.0 10.00 5.11 73.82) = 13.849% kept Peak 3721 (0.62, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3722 (4.58, 2.66, 41.22 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 3723 (-0.07, 2.10, 41.75 ppm): 6 chemical-shift based assignments, quality = 0.113, support = 3.59, residual support = 71.7: O T QD1 LEU 43 - HB3 LEU 43 16.667% * 36.3253% (0.13 10.0 10.00 3.18 35.54) = 36.325% kept T QD1 LEU 74 - HD3 PRO 52 16.667% * 33.3296% (0.12 1.0 10.00 3.76 147.26) = 33.330% kept O T QD1 LEU 43 - HB2 LEU 43 16.667% * 27.2149% (0.10 10.0 10.00 4.24 35.54) = 27.215% kept T QD1 LEU 43 - HD3 PRO 52 16.667% * 2.8264% (0.02 1.0 10.00 0.81 1.02) = 2.826% kept QD1 LEU 74 - HB3 LEU 43 16.667% * 0.1736% (0.61 1.0 1.00 0.02 2.42) = 0.174% QD1 LEU 74 - HB2 LEU 43 16.667% * 0.1301% (0.46 1.0 1.00 0.02 2.42) = 0.130% Peak 3724 (2.12, 2.10, 41.75 ppm): 3 diagonal assignments: HB3 LEU 43 - HB3 LEU 43 (0.79) kept HB2 LEU 43 - HB2 LEU 43 (0.10) kept HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 3725 (3.75, 2.10, 41.75 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.14) kept Peak 3726 (3.48, 2.10, 41.75 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.17) kept Peak 3727 (3.49, 1.16, 41.79 ppm): 7 chemical-shift based assignments, quality = 0.29, support = 3.78, residual support = 47.8: T HD3 PRO 52 - HB ILE 68 14.286% * 95.5891% (0.30 10.00 3.92 49.85) = 95.589% kept HB3 SER 69 - HB ILE 68 14.286% * 3.4893% (0.23 1.00 0.94 3.13) = 3.489% kept HA1 GLY 71 - HB ILE 68 14.286% * 0.5521% (0.11 1.00 0.31 0.02) = 0.552% HA ILE 48 - HB ILE 68 14.286% * 0.1736% (0.11 1.00 0.10 0.02) = 0.174% HA1 GLY 30 - HB ILE 68 14.286% * 0.0992% (0.31 1.00 0.02 0.02) = 0.099% HB3 PRO 31 - HB ILE 68 14.286% * 0.0582% (0.18 1.00 0.02 1.08) = 0.058% HD3 PRO 31 - HB ILE 68 14.286% * 0.0386% (0.12 1.00 0.02 1.08) = 0.039% Peak 3728 (3.49, 3.48, 42.75 ppm): 2 diagonal assignments: HA1 GLY 30 - HA1 GLY 30 (0.56) kept HD3 PRO 52 - HD3 PRO 52 (0.26) kept Peak 3729 (3.16, 3.16, 43.82 ppm): 3 diagonal assignments: HD3 ARG+ 84 - HD3 ARG+ 84 (0.32) kept HD2 ARG+ 53 - HD2 ARG+ 53 (0.20) kept HD3 PRO 52 - HD3 PRO 52 (0.19) kept Peak 3730 (3.71, 3.16, 43.82 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 3731 (2.63, 2.64, 43.40 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.32) kept HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 3732 (2.63, 2.46, 43.39 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.27) kept HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 3733 (2.46, 2.46, 43.39 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.23) kept HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 3734 (2.47, 2.64, 43.40 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.27) kept HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 3735 (1.63, 2.65, 41.23 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 3736 (1.64, 2.17, 41.26 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 3737 (0.28, 2.91, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.386, support = 5.23, residual support = 73.8: T QD2 LEU 23 - HD3 PRO 52 100.000% *100.0000% (0.39 10.00 5.23 73.82) = 100.000% kept Peak 3738 (0.28, 2.76, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.37, support = 4.16, residual support = 57.3: T QD2 LEU 23 - HD3 PRO 52 50.000% * 77.4157% (0.36 10.00 5.23 73.82) = 77.416% kept T QD2 LEU 23 - HB3 ASP- 115 50.000% * 22.5843% (0.42 10.00 0.50 0.69) = 22.584% kept Peak 3739 (0.28, 1.93, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.734, support = 3.97, residual support = 39.1: O T QD2 LEU 23 - HB2 LEU 23 50.000% * 86.7428% (0.83 10.0 10.00 3.77 33.84) = 86.743% kept T QD2 LEU 23 - HD3 PRO 52 50.000% * 13.2572% (0.13 1.0 10.00 5.23 73.82) = 13.257% kept Peak 3740 (0.28, 1.74, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.0871, support = 5.23, residual support = 73.8: T QD2 LEU 23 - HD3 PRO 52 100.000% *100.0000% (0.09 10.00 5.23 73.82) = 100.000% kept Peak 3741 (1.93, 1.74, 41.87 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 3742 (1.75, 1.74, 41.87 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 3743 (1.93, 1.93, 41.87 ppm): 2 diagonal assignments: HB2 LEU 23 - HB2 LEU 23 (0.78) kept HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 3744 (1.75, 1.93, 41.87 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 3745 (0.93, 1.62, 41.87 ppm): 18 chemical-shift based assignments, quality = 0.0457, support = 3.76, residual support = 49.6: QD1 LEU 17 - HD3 PRO 52 5.556% * 16.9856% (0.06 5.32 73.75) = 16.986% kept HG LEU 74 - HD3 PRO 52 5.556% * 16.6493% (0.04 7.11 147.26) = 16.649% kept QG2 VAL 73 - HD3 PRO 52 5.556% * 9.8161% (0.06 2.89 10.98) = 9.816% kept QG1 VAL 105 - HD3 PRO 52 5.556% * 8.5690% (0.06 2.79 15.14) = 8.569% kept HD3 LYS+ 120 - HD3 PRO 52 5.556% * 6.8922% (0.06 2.03 9.87) = 6.892% kept QG2 VAL 99 - HD3 PRO 52 5.556% * 6.4534% (0.06 1.85 3.23) = 6.453% kept HG12 ILE 29 - HD3 PRO 52 5.556% * 5.8087% (0.04 3.00 34.15) = 5.809% kept HG13 ILE 68 - HD3 PRO 52 5.556% * 4.9818% (0.03 3.60 49.85) = 4.982% kept QG2 ILE 29 - HD3 PRO 52 5.556% * 4.0372% (0.03 2.67 34.15) = 4.037% kept HG12 ILE 68 - HD3 PRO 52 5.556% * 3.9479% (0.03 2.61 49.85) = 3.948% kept QD1 LEU 67 - HD3 PRO 52 5.556% * 3.6247% (0.02 3.19 17.22) = 3.625% kept QG2 VAL 62 - HD3 PRO 52 5.556% * 2.3904% (0.03 1.33 9.00) = 2.390% kept QG2 VAL 105 - HD3 PRO 52 5.556% * 2.3872% (0.02 2.91 15.14) = 2.387% kept HG2 LYS+ 78 - HD3 PRO 52 5.556% * 2.1386% (0.03 1.55 2.50) = 2.139% kept QG1 VAL 47 - HD3 PRO 52 5.556% * 1.8974% (0.02 2.07 4.29) = 1.897% kept QD1 ILE 100 - HD3 PRO 52 5.556% * 1.4751% (0.02 1.72 10.33) = 1.475% kept QG2 VAL 87 - HD3 PRO 52 5.556% * 1.0561% (0.02 0.84 1.00) = 1.056% kept HG3 LYS+ 63 - HD3 PRO 52 5.556% * 0.8894% (0.02 0.78 0.02) = 0.889% Peak 3746 (1.63, 1.62, 41.87 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 3747 (8.30, 2.13, 45.43 ppm): 8 chemical-shift based assignments, quality = 0.344, support = 2.89, residual support = 29.7: O HN ASP- 28 - HB2 ASP- 28 12.500% * 98.5736% (0.35 10.0 2.93 30.13) = 98.574% kept HN VAL 99 - HB2 ASP- 28 12.500% * 0.9480% (0.31 1.0 0.22 0.29) = 0.948% HN ALA 91 - HB2 ASP- 28 12.500% * 0.1357% (0.48 1.0 0.02 0.02) = 0.136% HN LEU 9 - HB2 ASP- 28 12.500% * 0.1310% (0.46 1.0 0.02 0.02) = 0.131% HN HIS+ 8 - HB2 ASP- 28 12.500% * 0.0932% (0.33 1.0 0.02 0.02) = 0.093% HN ASN 89 - HB2 ASP- 28 12.500% * 0.0463% (0.16 1.0 0.02 0.02) = 0.046% HN ASN 76 - HB2 ASP- 28 12.500% * 0.0419% (0.15 1.0 0.02 0.02) = 0.042% HN GLY 114 - HB2 ASP- 28 12.500% * 0.0302% (0.11 1.0 0.02 0.02) = 0.030% Peak 3748 (9.31, 2.13, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.422, support = 4.11, residual support = 19.2: HN ILE 29 - HB2 ASP- 28 50.000% * 95.4790% (0.43 4.29 20.11) = 95.479% kept HN LEU 23 - HB2 ASP- 28 50.000% * 4.5210% (0.23 0.37 0.02) = 4.521% kept Peak 3749 (9.31, 2.39, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 4.48, residual support = 19.1: HN ILE 29 - HB3 ASP- 28 50.000% * 94.9210% (0.43 4.70 20.11) = 94.921% kept HN LEU 23 - HB3 ASP- 28 50.000% * 5.0790% (0.23 0.46 0.02) = 5.079% kept Peak 3750 (8.51, 1.35, 45.37 ppm): 3 chemical-shift based assignments, quality = 0.316, support = 2.02, residual support = 5.08: HN GLU- 18 - HB2 LEU 17 33.333% * 53.0381% (0.10 3.38 8.89) = 53.038% kept HN HIS+ 4 - HB2 LEU 17 33.333% * 46.3966% (0.57 0.49 0.80) = 46.397% kept HN GLU- 10 - HB2 LEU 17 33.333% * 0.5653% (0.17 0.02 0.02) = 0.565% 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): 1 diagonal assignment: HA1 GLY 92 - HA1 GLY 92 (0.28) kept Peak 3753 (7.83, 3.98, 45.56 ppm): 5 chemical-shift based assignments, quality = 0.128, support = 2.34, residual support = 12.2: O HN ALA 93 - HA1 GLY 92 20.000% * 99.1422% (0.13 10.0 2.36 12.31) = 99.142% kept HN LYS+ 63 - HA1 GLY 92 20.000% * 0.3495% (0.46 1.0 0.02 0.02) = 0.350% HN LYS+ 55 - HA1 GLY 92 20.000% * 0.2163% (0.28 1.0 0.02 0.02) = 0.216% HE22 GLN 16 - HA1 GLY 92 20.000% * 0.2065% (0.27 1.0 0.02 0.02) = 0.206% HE21 GLN 16 - HA1 GLY 92 20.000% * 0.0856% (0.11 1.0 0.02 0.02) = 0.086% Peak 3754 (7.83, 3.82, 45.56 ppm): 5 chemical-shift based assignments, quality = 0.146, support = 2.34, residual support = 12.2: O HN ALA 93 - HA2 GLY 92 20.000% * 99.1422% (0.15 10.0 2.36 12.31) = 99.142% kept HN LYS+ 63 - HA2 GLY 92 20.000% * 0.3495% (0.52 1.0 0.02 0.02) = 0.350% HN LYS+ 55 - HA2 GLY 92 20.000% * 0.2163% (0.32 1.0 0.02 0.02) = 0.216% HE22 GLN 16 - HA2 GLY 92 20.000% * 0.2065% (0.31 1.0 0.02 0.02) = 0.206% HE21 GLN 16 - HA2 GLY 92 20.000% * 0.0856% (0.13 1.0 0.02 0.02) = 0.086% Peak 3755 (8.46, 3.82, 45.56 ppm): 7 chemical-shift based assignments, quality = 0.457, support = 2.5, residual support = 8.96: O HN GLY 92 - HA2 GLY 92 14.286% * 99.5976% (0.46 10.0 2.51 8.99) = 99.598% kept HN LYS+ 113 - HA2 GLY 92 14.286% * 0.1138% (0.52 1.0 0.02 0.02) = 0.114% HN GLU- 107 - HA2 GLY 92 14.286% * 0.1138% (0.52 1.0 0.02 0.02) = 0.114% HN LEU 74 - HA2 GLY 92 14.286% * 0.0834% (0.38 1.0 0.02 0.02) = 0.083% HN GLU- 18 - HA2 GLY 92 14.286% * 0.0472% (0.22 1.0 0.02 0.02) = 0.047% HN GLU- 10 - HA2 GLY 92 14.286% * 0.0286% (0.13 1.0 0.02 0.02) = 0.029% HN ARG+ 53 - HA2 GLY 92 14.286% * 0.0155% (0.07 1.0 0.02 0.02) = 0.016% Peak 3756 (7.97, 3.46, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.324, support = 3.06, residual support = 10.5: O HN LYS+ 72 - HA1 GLY 71 33.333% * 95.9947% (0.32 10.0 3.17 10.91) = 95.995% kept HE22 GLN 16 - HA1 GLY 71 33.333% * 3.6675% (0.48 1.0 0.51 0.02) = 3.668% kept HN LEU 43 - HA1 GLY 71 33.333% * 0.3378% (0.30 1.0 0.08 0.02) = 0.338% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3761 (8.87, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3762 (8.26, 1.47, 46.81 ppm): 12 chemical-shift based assignments, quality = 0.504, support = 2.93, residual support = 20.4: O HN LEU 67 - HB3 LEU 67 8.333% * 79.9180% (0.46 10.0 3.33 23.72) = 79.918% kept HN GLN 16 - HB3 LEU 67 8.333% * 9.4598% (0.77 1.0 1.44 15.05) = 9.460% kept HN THR 106 - HB3 LEU 67 8.333% * 5.6241% (0.88 1.0 0.75 0.34) = 5.624% kept HN SER 49 - HB3 LEU 67 8.333% * 4.3380% (0.25 1.0 2.05 0.02) = 4.338% kept HN ASP- 115 - HB3 LEU 67 8.333% * 0.1519% (0.88 1.0 0.02 0.02) = 0.152% HN HIS+ 7 - HB3 LEU 67 8.333% * 0.1161% (0.68 1.0 0.02 0.02) = 0.116% HN GLU- 12 - HB3 LEU 67 8.333% * 0.0983% (0.57 1.0 0.02 0.02) = 0.098% HN LYS+ 81 - HB3 LEU 67 8.333% * 0.0799% (0.46 1.0 0.02 0.02) = 0.080% HN MET 118 - HB3 LEU 67 8.333% * 0.0739% (0.43 1.0 0.02 0.02) = 0.074% HN GLY 58 - HB3 LEU 67 8.333% * 0.0624% (0.36 1.0 0.02 0.02) = 0.062% HN ASN 89 - HB3 LEU 67 8.333% * 0.0570% (0.33 1.0 0.02 0.02) = 0.057% HN HIS+ 8 - HB3 LEU 67 8.333% * 0.0206% (0.12 1.0 0.02 0.02) = 0.021% 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): 3 chemical-shift based assignments, quality = 0.292, support = 4.62, residual support = 47.3: T HD3 PRO 52 - HD2 PRO 104 33.333% * 99.8093% (0.29 10.00 4.63 47.43) = 99.809% kept HA ILE 48 - HD2 PRO 104 33.333% * 0.0986% (0.29 1.00 0.02 0.02) = 0.099% HD2 PRO 112 - HD2 PRO 104 33.333% * 0.0921% (0.27 1.00 0.02 0.02) = 0.092% Peak 3766 (3.75, 3.75, 50.58 ppm): 1 diagonal assignment: HD3 PRO 104 - HD3 PRO 104 (0.74) kept Peak 3767 (2.27, 3.61, 50.61 ppm): 6 chemical-shift based assignments, quality = 0.181, support = 4.57, residual support = 46.8: T HD3 PRO 52 - HD2 PRO 104 16.667% * 98.6829% (0.18 10.00 4.63 47.43) = 98.683% kept HA1 GLY 58 - HD2 PRO 104 16.667% * 1.0905% (0.15 1.00 0.27 0.02) = 1.091% kept HB VAL 80 - HD2 PRO 104 16.667% * 0.1115% (0.20 1.00 0.02 0.02) = 0.111% HG2 GLU- 56 - HD2 PRO 104 16.667% * 0.0458% (0.08 1.00 0.02 0.02) = 0.046% HG3 GLU- 10 - HD2 PRO 104 16.667% * 0.0409% (0.08 1.00 0.02 0.02) = 0.041% HB2 PRO 86 - HD2 PRO 104 16.667% * 0.0284% (0.05 1.00 0.02 0.02) = 0.028% Peak 3768 (1.36, 3.46, 50.99 ppm): 11 chemical-shift based assignments, quality = 0.392, support = 1.07, residual support = 0.433: HB3 LYS+ 20 - HD3 PRO 31 9.091% * 40.9711% (0.40 1.60 0.70) = 40.971% kept HG13 ILE 19 - HD3 PRO 31 9.091% * 25.1092% (0.45 0.88 0.13) = 25.109% kept HB2 LYS+ 20 - HD3 PRO 31 9.091% * 15.4272% (0.24 0.99 0.70) = 15.427% kept QB ALA 91 - HD3 PRO 31 9.091% * 8.8956% (0.50 0.28 0.02) = 8.896% kept HG3 ARG+ 22 - HD3 PRO 31 9.091% * 7.7636% (0.46 0.26 0.02) = 7.764% kept HG3 LYS+ 20 - HD3 PRO 31 9.091% * 0.4138% (0.32 0.02 0.70) = 0.414% QG2 THR 39 - HD3 PRO 31 9.091% * 0.3621% (0.28 0.02 0.02) = 0.362% HG LEU 74 - HD3 PRO 31 9.091% * 0.3384% (0.26 0.02 0.02) = 0.338% HB2 LYS+ 120 - HD3 PRO 31 9.091% * 0.3365% (0.26 0.02 0.02) = 0.337% HB2 LEU 17 - HD3 PRO 31 9.091% * 0.2401% (0.19 0.02 0.02) = 0.240% QB ALA 11 - HD3 PRO 31 9.091% * 0.1424% (0.11 0.02 0.02) = 0.142% Peak 3769 (1.36, 3.58, 50.95 ppm): 22 chemical-shift based assignments, quality = 0.265, support = 0.53, residual support = 0.408: HB2 LYS+ 20 - HD2 PRO 31 4.545% * 25.9524% (0.19 1.02 0.70) = 25.952% kept HG13 ILE 19 - HD2 PRO 31 4.545% * 23.4975% (0.35 0.50 0.13) = 23.498% kept HB3 LYS+ 20 - HD2 PRO 31 4.545% * 18.1467% (0.31 0.43 0.70) = 18.147% kept HG LEU 74 - HD2 PRO 104 4.545% * 13.9603% (0.24 0.43 0.46) = 13.960% kept HB3 LYS+ 20 - HD2 PRO 104 4.545% * 4.5220% (0.37 0.09 0.02) = 4.522% kept HB2 LYS+ 20 - HD2 PRO 104 4.545% * 2.6077% (0.22 0.09 0.02) = 2.608% kept QB ALA 91 - HD2 PRO 104 4.545% * 1.2237% (0.46 0.02 0.02) = 1.224% kept HG3 ARG+ 22 - HD2 PRO 104 4.545% * 1.1321% (0.43 0.02 0.02) = 1.132% kept HG13 ILE 19 - HD2 PRO 104 4.545% * 1.0999% (0.41 0.02 0.02) = 1.100% kept QB ALA 91 - HD2 PRO 31 4.545% * 1.0404% (0.39 0.02 0.02) = 1.040% kept HG3 ARG+ 22 - HD2 PRO 31 4.545% * 0.9625% (0.36 0.02 0.02) = 0.963% HG3 LYS+ 20 - HD2 PRO 104 4.545% * 0.7934% (0.30 0.02 0.02) = 0.793% QG2 THR 39 - HD2 PRO 104 4.545% * 0.6943% (0.26 0.02 0.02) = 0.694% HG3 LYS+ 20 - HD2 PRO 31 4.545% * 0.6745% (0.25 0.02 0.70) = 0.675% HB2 LYS+ 120 - HD2 PRO 104 4.545% * 0.6452% (0.24 0.02 0.02) = 0.645% QG2 THR 39 - HD2 PRO 31 4.545% * 0.5903% (0.22 0.02 0.02) = 0.590% HG LEU 74 - HD2 PRO 31 4.545% * 0.5516% (0.21 0.02 0.02) = 0.552% HB2 LYS+ 120 - HD2 PRO 31 4.545% * 0.5486% (0.21 0.02 0.02) = 0.549% HB2 LEU 17 - HD2 PRO 104 4.545% * 0.4603% (0.17 0.02 0.02) = 0.460% HB2 LEU 17 - HD2 PRO 31 4.545% * 0.3913% (0.15 0.02 0.02) = 0.391% QB ALA 11 - HD2 PRO 104 4.545% * 0.2730% (0.10 0.02 0.02) = 0.273% QB ALA 11 - HD2 PRO 31 4.545% * 0.2321% (0.09 0.02 0.02) = 0.232% Not enough total support, support cutoff is 0.70 Peak unassigned. 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): 6 chemical-shift based assignments, quality = 0.159, support = 1.1, residual support = 2.07: T HD3 PRO 52 - HD3 PRO 31 16.667% * 98.2566% (0.16 10.00 1.12 2.11) = 98.257% kept HA LEU 43 - HD3 PRO 31 16.667% * 0.9651% (0.04 1.00 0.43 0.02) = 0.965% HA LYS+ 44 - HD3 PRO 31 16.667% * 0.2690% (0.05 1.00 0.10 0.02) = 0.269% HB3 SER 27 - HD3 PRO 31 16.667% * 0.2143% (0.20 1.00 0.02 0.02) = 0.214% HA ILE 48 - HD3 PRO 31 16.667% * 0.1934% (0.18 1.00 0.02 0.02) = 0.193% HD3 PRO 104 - HD3 PRO 31 16.667% * 0.1016% (0.09 1.00 0.02 0.02) = 0.102% Not enough quality. 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): 3 chemical-shift based assignments, quality = 0.128, support = 0.613, residual support = 0.409: HH2 TRP 51 - QD1 ILE 101 33.333% * 92.8945% (0.13 0.66 0.41) = 92.895% kept HN TRP 51 - QD1 ILE 101 33.333% * 4.0992% (0.18 0.02 0.41) = 4.099% kept HE21 GLN 16 - QD1 ILE 101 33.333% * 3.0063% (0.13 0.02 0.46) = 3.006% kept Not enough quality. Peak unassigned. Peak 3776 (7.55, 0.55, 10.88 ppm): 4 chemical-shift based assignments, quality = 0.102, support = 0.137, residual support = 0.0779: HN VAL 65 - QD1 ILE 101 25.000% * 73.3543% (0.10 0.18 0.02) = 73.354% kept HE21 GLN 16 - QD1 ILE 101 25.000% * 13.1798% (0.15 0.02 0.46) = 13.180% kept HD22 ASN 119 - QD1 ILE 101 25.000% * 8.1693% (0.10 0.02 0.02) = 8.169% kept HN ASP- 82 - QD1 ILE 101 25.000% * 5.2965% (0.06 0.02 0.02) = 5.297% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 3777 (8.74, 0.55, 10.88 ppm): 5 chemical-shift based assignments, quality = 0.18, support = 3.95, residual support = 24.6: HN ILE 101 - QD1 ILE 101 20.000% * 98.6384% (0.18 4.00 24.98) = 98.638% kept HN PHE 34 - QD1 ILE 101 20.000% * 0.5839% (0.05 0.09 0.02) = 0.584% HN GLU- 56 - QD1 ILE 101 20.000% * 0.4894% (0.18 0.02 0.02) = 0.489% HN VAL 62 - QD1 ILE 101 20.000% * 0.2214% (0.08 0.02 0.02) = 0.221% HN VAL 40 - QD1 ILE 101 20.000% * 0.0668% (0.02 0.02 0.02) = 0.067% Peak 3778 (8.91, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.182, support = 3.02, residual support = 15.6: HN GLN 102 - QD1 ILE 101 50.000% * 99.8355% (0.18 3.03 15.66) = 99.835% kept HN ASP- 36 - QD1 ILE 101 50.000% * 0.1645% (0.05 0.02 0.02) = 0.165% Peak 3779 (9.10, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.0621, support = 1.4, residual support = 3.54: HN LYS+ 66 - QD1 ILE 101 50.000% * 98.8653% (0.06 1.42 3.58) = 98.865% kept HN GLU- 54 - QD1 ILE 101 50.000% * 1.1347% (0.05 0.02 0.02) = 1.135% kept Not enough quality. Peak unassigned. Peak 3780 (8.82, 4.39, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 1.84, residual support = 3.33: O HN ASN 57 - HA ASN 57 33.333% * 97.2917% (0.65 10.0 1.88 3.42) = 97.292% kept HN LYS+ 60 - HA ASN 57 33.333% * 2.5953% (0.74 1.0 0.44 0.02) = 2.595% kept HN LYS+ 32 - HA ASN 57 33.333% * 0.1130% (0.70 1.0 0.02 0.02) = 0.113% Peak 3781 (8.23, 4.39, 54.16 ppm): 13 chemical-shift based assignments, quality = 0.639, support = 1.73, residual support = 9.84: O HN GLY 58 - HA ASN 57 7.692% * 99.0549% (0.65 10.0 1.74 9.93) = 99.055% kept HN SER 49 - HA ASN 57 7.692% * 0.1265% (0.72 1.0 0.02 0.02) = 0.126% HN MET 118 - HA ASN 57 7.692% * 0.1049% (0.60 1.0 0.02 0.02) = 0.105% HN VAL 94 - HA ASN 57 7.692% * 0.1049% (0.60 1.0 0.02 0.02) = 0.105% HN LYS+ 81 - HA ASN 57 7.692% * 0.1001% (0.57 1.0 0.02 0.02) = 0.100% HN LEU 67 - HA ASN 57 7.692% * 0.1001% (0.57 1.0 0.02 0.02) = 0.100% HN VAL 105 - HA ASN 57 7.692% * 0.1001% (0.57 1.0 0.02 0.02) = 0.100% HN GLU- 12 - HA ASN 57 7.692% * 0.0848% (0.48 1.0 0.02 0.02) = 0.085% HN ALA 11 - HA ASN 57 7.692% * 0.0795% (0.45 1.0 0.02 0.02) = 0.079% HN GLU- 45 - HA ASN 57 7.692% * 0.0689% (0.39 1.0 0.02 0.02) = 0.069% HN THR 106 - HA ASN 57 7.692% * 0.0292% (0.17 1.0 0.02 0.02) = 0.029% HN LYS+ 117 - HA ASN 57 7.692% * 0.0230% (0.13 1.0 0.02 0.02) = 0.023% HN ASP- 115 - HA ASN 57 7.692% * 0.0230% (0.13 1.0 0.02 0.02) = 0.023% Peak 3782 (4.39, 4.39, 54.16 ppm): 1 diagonal assignment: HA ASN 57 - HA ASN 57 (0.48) kept Peak 3783 (4.13, 0.80, 12.73 ppm): 18 chemical-shift based assignments, quality = 0.259, support = 1.16, residual support = 4.05: T HD3 PRO 52 - QD1 ILE 100 5.556% * 35.9981% (0.19 10.00 1.72 10.33) = 35.998% kept T HB2 SER 88 - QD1 ILE 100 5.556% * 30.0747% (0.22 10.00 1.29 0.98) = 30.075% kept T HD3 PRO 52 - HG3 LYS+ 111 5.556% * 23.5623% (0.37 10.00 0.59 0.15) = 23.562% kept T HB2 SER 88 - HG3 LYS+ 111 5.556% * 5.4422% (0.41 10.00 0.12 0.02) = 5.442% kept HD2 PRO 59 - HG3 LYS+ 111 5.556% * 2.1003% (0.69 1.00 0.28 0.02) = 2.100% kept HA ARG+ 53 - QD1 ILE 100 5.556% * 0.8997% (0.34 1.00 0.24 0.02) = 0.900% HA ARG+ 53 - HG3 LYS+ 111 5.556% * 0.7207% (0.65 1.00 0.10 0.02) = 0.721% T HA LYS+ 44 - QD1 ILE 100 5.556% * 0.4465% (0.21 10.00 0.02 0.02) = 0.446% HB THR 106 - HG3 LYS+ 111 5.556% * 0.1258% (0.58 1.00 0.02 0.02) = 0.126% HA2 GLY 71 - HG3 LYS+ 111 5.556% * 0.1258% (0.58 1.00 0.02 0.02) = 0.126% HA THR 46 - HG3 LYS+ 111 5.556% * 0.0889% (0.41 1.00 0.02 0.02) = 0.089% HA LYS+ 44 - HG3 LYS+ 111 5.556% * 0.0853% (0.40 1.00 0.02 0.02) = 0.085% HD2 PRO 59 - QD1 ILE 100 5.556% * 0.0778% (0.36 1.00 0.02 0.02) = 0.078% HB THR 106 - QD1 ILE 100 5.556% * 0.0658% (0.31 1.00 0.02 0.02) = 0.066% HA2 GLY 71 - QD1 ILE 100 5.556% * 0.0658% (0.31 1.00 0.02 0.02) = 0.066% HA VAL 105 - HG3 LYS+ 111 5.556% * 0.0485% (0.22 1.00 0.02 0.02) = 0.048% HA THR 46 - QD1 ILE 100 5.556% * 0.0465% (0.22 1.00 0.02 0.02) = 0.047% HA VAL 105 - QD1 ILE 100 5.556% * 0.0254% (0.12 1.00 0.02 0.02) = 0.025% Peak 3784 (4.79, 0.80, 12.73 ppm): 14 chemical-shift based assignments, quality = 0.479, support = 0.829, residual support = 0.973: HA LYS+ 113 - HG3 LYS+ 111 7.143% * 55.3274% (0.67 0.96 0.25) = 55.327% kept HA ASP- 115 - HG3 LYS+ 111 7.143% * 17.4260% (0.41 0.49 0.02) = 17.426% kept HA ASN 15 - QD1 ILE 100 7.143% * 9.7745% (0.26 0.44 0.02) = 9.774% kept HD3 PRO 52 - QD1 ILE 100 7.143% * 7.9333% (0.05 1.72 10.33) = 7.933% kept HD3 PRO 52 - HG3 LYS+ 111 7.143% * 5.1926% (0.10 0.59 0.15) = 5.193% kept HA PRO 116 - HG3 LYS+ 111 7.143% * 0.9040% (0.53 0.02 0.02) = 0.904% HA ASN 15 - HG3 LYS+ 111 7.143% * 0.8552% (0.50 0.02 0.02) = 0.855% HA LYS+ 113 - QD1 ILE 100 7.143% * 0.6017% (0.35 0.02 0.02) = 0.602% HA GLU- 107 - HG3 LYS+ 111 7.143% * 0.5582% (0.33 0.02 0.02) = 0.558% HA PRO 116 - QD1 ILE 100 7.143% * 0.4733% (0.28 0.02 0.02) = 0.473% HA ASP- 115 - QD1 ILE 100 7.143% * 0.3690% (0.22 0.02 0.02) = 0.369% HA GLU- 107 - QD1 ILE 100 7.143% * 0.2922% (0.17 0.02 0.02) = 0.292% HA MET 97 - HG3 LYS+ 111 7.143% * 0.1921% (0.11 0.02 0.02) = 0.192% HA MET 97 - QD1 ILE 100 7.143% * 0.1006% (0.06 0.02 0.02) = 0.101% Peak 3785 (8.34, 0.80, 12.73 ppm): 16 chemical-shift based assignments, quality = 0.285, support = 0.419, residual support = 1.78: HN GLY 114 - HG3 LYS+ 111 6.250% * 34.0768% (0.38 0.22 0.02) = 34.077% kept HN VAL 99 - QD1 ILE 100 6.250% * 28.1121% (0.06 1.18 6.27) = 28.112% kept HN ASN 76 - HG3 LYS+ 111 6.250% * 9.3974% (0.30 0.08 0.02) = 9.397% kept HN GLU- 50 - HG3 LYS+ 111 6.250% * 5.5771% (0.69 0.02 0.02) = 5.577% kept HN GLU- 109 - HG3 LYS+ 111 6.250% * 4.9245% (0.61 0.02 0.02) = 4.925% kept HN GLU- 50 - QD1 ILE 100 6.250% * 2.9198% (0.36 0.02 0.02) = 2.920% kept HN LYS+ 108 - HG3 LYS+ 111 6.250% * 2.8698% (0.35 0.02 0.02) = 2.870% kept HN GLU- 109 - QD1 ILE 100 6.250% * 2.5781% (0.32 0.02 0.02) = 2.578% kept HN GLY 114 - QD1 ILE 100 6.250% * 1.6239% (0.20 0.02 0.02) = 1.624% kept HN LYS+ 108 - QD1 ILE 100 6.250% * 1.5024% (0.19 0.02 0.02) = 1.502% kept HN ALA 103 - HG3 LYS+ 111 6.250% * 1.4701% (0.18 0.02 0.02) = 1.470% kept HN GLY 71 - HG3 LYS+ 111 6.250% * 1.3126% (0.16 0.02 0.02) = 1.313% kept HN ASN 76 - QD1 ILE 100 6.250% * 1.2689% (0.16 0.02 0.02) = 1.269% kept HN VAL 99 - HG3 LYS+ 111 6.250% * 0.9097% (0.11 0.02 0.02) = 0.910% HN ALA 103 - QD1 ILE 100 6.250% * 0.7696% (0.10 0.02 0.02) = 0.770% HN GLY 71 - QD1 ILE 100 6.250% * 0.6872% (0.08 0.02 0.02) = 0.687% Peak 3786 (8.74, 0.80, 12.73 ppm): 8 chemical-shift based assignments, quality = 0.357, support = 2.06, residual support = 6.33: HN ILE 101 - QD1 ILE 100 12.500% * 78.4834% (0.32 2.58 8.07) = 78.483% kept HN VAL 62 - HG3 LYS+ 111 12.500% * 11.9528% (0.56 0.22 0.02) = 11.953% kept HN ILE 101 - HG3 LYS+ 111 12.500% * 4.5652% (0.61 0.08 0.02) = 4.565% kept HN VAL 62 - QD1 ILE 100 12.500% * 2.1014% (0.29 0.08 0.02) = 2.101% kept HN GLU- 56 - HG3 LYS+ 111 12.500% * 1.1141% (0.58 0.02 0.02) = 1.114% kept HN PHE 34 - HG3 LYS+ 111 12.500% * 0.7877% (0.41 0.02 0.02) = 0.788% HN GLU- 56 - QD1 ILE 100 12.500% * 0.5832% (0.31 0.02 0.02) = 0.583% HN PHE 34 - QD1 ILE 100 12.500% * 0.4124% (0.22 0.02 0.02) = 0.412% Peak 3788 (8.87, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.384, support = 0.767, residual support = 0.889: HN ILE 68 - QD1 ILE 100 25.000% * 91.3256% (0.37 0.84 0.97) = 91.326% kept HN ILE 68 - HG3 LYS+ 111 25.000% * 4.1616% (0.70 0.02 0.02) = 4.162% kept HN ASP- 36 - HG3 LYS+ 111 25.000% * 2.9621% (0.50 0.02 0.02) = 2.962% kept HN ASP- 36 - QD1 ILE 100 25.000% * 1.5507% (0.26 0.02 0.02) = 1.551% kept Peak 3789 (9.28, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 0.129, residual support = 0.114: HN LEU 23 - QD1 ILE 100 25.000% * 72.3309% (0.31 0.17 0.15) = 72.331% kept HN LEU 23 - HG3 LYS+ 111 25.000% * 16.1422% (0.58 0.02 0.02) = 16.142% kept HN ILE 29 - HG3 LYS+ 111 25.000% * 7.5659% (0.27 0.02 0.02) = 7.566% kept HN ILE 29 - QD1 ILE 100 25.000% * 3.9610% (0.14 0.02 0.02) = 3.961% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 3790 (8.24, 0.40, 14.05 ppm): 14 chemical-shift based assignments, quality = 0.759, support = 4.02, residual support = 24.6: HN SER 49 - QD1 ILE 48 7.143% * 61.5324% (0.77 5.87 37.62) = 61.532% kept HN LEU 67 - QD1 ILE 48 7.143% * 17.4430% (0.83 1.54 6.05) = 17.443% kept HN LYS+ 81 - QD1 ILE 48 7.143% * 9.0143% (0.83 0.80 0.02) = 9.014% kept HN GLY 58 - QD1 ILE 48 7.143% * 6.1958% (0.82 0.55 0.02) = 6.196% kept HN THR 106 - QD1 ILE 48 7.143% * 3.0472% (0.47 0.47 0.02) = 3.047% kept HN GLN 16 - QD1 ILE 48 7.143% * 1.8955% (0.18 0.75 20.19) = 1.896% kept HN MET 118 - QD1 ILE 48 7.143% * 0.2270% (0.83 0.02 0.02) = 0.227% HN GLU- 12 - QD1 ILE 48 7.143% * 0.2191% (0.80 0.02 0.02) = 0.219% HN ASP- 115 - QD1 ILE 48 7.143% * 0.1105% (0.40 0.02 0.02) = 0.111% HN VAL 94 - QD1 ILE 48 7.143% * 0.0933% (0.34 0.02 0.02) = 0.093% HN VAL 105 - QD1 ILE 48 7.143% * 0.0852% (0.31 0.02 0.02) = 0.085% HN ALA 11 - QD1 ILE 48 7.143% * 0.0566% (0.21 0.02 0.02) = 0.057% HN GLU- 45 - QD1 ILE 48 7.143% * 0.0449% (0.16 0.02 0.02) = 0.045% HN HIS+ 7 - QD1 ILE 48 7.143% * 0.0350% (0.13 0.02 0.02) = 0.035% Peak 3791 (3.16, 0.73, 14.31 ppm): 20 chemical-shift based assignments, quality = 0.865, support = 2.03, residual support = 29.5: T HD3 PRO 52 - QD1 ILE 68 5.000% * 50.5496% (0.87 10.00 2.65 49.85) = 50.550% kept T HD3 PRO 52 - HG2 LYS+ 120 5.000% * 43.7573% (0.95 10.00 1.58 9.87) = 43.757% kept T HB3 HIS+ 98 - HG2 LYS+ 120 5.000% * 1.1408% (0.50 10.00 0.08 0.02) = 1.141% kept T HB3 HIS+ 98 - QD1 ILE 68 5.000% * 1.1391% (0.46 10.00 0.09 1.52) = 1.139% kept HD3 PRO 35 - HG2 LYS+ 120 5.000% * 0.8146% (0.88 1.00 0.32 0.02) = 0.815% HD2 ARG+ 53 - QD1 ILE 68 5.000% * 0.7985% (0.69 1.00 0.39 0.02) = 0.799% HD2 ARG+ 53 - HG2 LYS+ 120 5.000% * 0.6507% (0.76 1.00 0.29 0.02) = 0.651% HB3 PHE 34 - HG2 LYS+ 120 5.000% * 0.5597% (0.79 1.00 0.24 0.02) = 0.560% HB3 PHE 34 - QD1 ILE 68 5.000% * 0.2033% (0.72 1.00 0.10 0.02) = 0.203% T HA1 GLY 58 - HG2 LYS+ 120 5.000% * 0.1239% (0.21 10.00 0.02 0.02) = 0.124% T HA1 GLY 58 - QD1 ILE 68 5.000% * 0.1130% (0.19 10.00 0.02 0.02) = 0.113% HD3 PRO 35 - QD1 ILE 68 5.000% * 0.0467% (0.80 1.00 0.02 0.02) = 0.047% HD3 ARG+ 84 - HG2 LYS+ 120 5.000% * 0.0292% (0.50 1.00 0.02 0.02) = 0.029% HD3 ARG+ 84 - QD1 ILE 68 5.000% * 0.0266% (0.46 1.00 0.02 0.02) = 0.027% HE3 LYS+ 108 - HG2 LYS+ 120 5.000% * 0.0086% (0.15 1.00 0.02 0.02) = 0.009% HE3 LYS+ 117 - HG2 LYS+ 120 5.000% * 0.0086% (0.15 1.00 0.02 0.02) = 0.009% HE3 LYS+ 108 - QD1 ILE 68 5.000% * 0.0078% (0.13 1.00 0.02 0.02) = 0.008% HE3 LYS+ 117 - QD1 ILE 68 5.000% * 0.0078% (0.13 1.00 0.02 0.02) = 0.008% HE3 LYS+ 72 - HG2 LYS+ 120 5.000% * 0.0075% (0.13 1.00 0.02 0.02) = 0.008% HE3 LYS+ 72 - QD1 ILE 68 5.000% * 0.0068% (0.12 1.00 0.02 0.02) = 0.007% Peak 3792 (3.18, 0.69, 14.32 ppm): 18 chemical-shift based assignments, quality = 0.466, support = 3.67, residual support = 44.6: T HD3 PRO 52 - QD1 ILE 19 5.556% * 64.6718% (0.61 10.00 4.64 55.16) = 64.672% kept T HD3 PRO 52 - HG2 LYS+ 120 5.556% * 17.7561% (0.21 10.00 1.58 9.87) = 17.756% kept T HD3 PRO 52 - QD1 ILE 68 5.556% * 13.1909% (0.12 10.00 2.65 49.85) = 13.191% kept HB3 PHE 34 - QD1 ILE 19 5.556% * 3.2767% (0.49 1.00 1.27 19.55) = 3.277% kept HD3 PRO 35 - QD1 ILE 19 5.556% * 0.4588% (0.15 1.00 0.57 0.02) = 0.459% HB3 PHE 34 - HG2 LYS+ 120 5.556% * 0.2177% (0.17 1.00 0.24 0.02) = 0.218% HD3 PRO 35 - HG2 LYS+ 120 5.556% * 0.0893% (0.05 1.00 0.32 0.02) = 0.089% HD3 ARG+ 84 - QD1 ILE 19 5.556% * 0.0641% (0.61 1.00 0.02 0.02) = 0.064% HD2 ARG+ 53 - HG2 LYS+ 120 5.556% * 0.0509% (0.03 1.00 0.29 0.02) = 0.051% HB3 PHE 34 - QD1 ILE 68 5.556% * 0.0508% (0.10 1.00 0.10 0.02) = 0.051% T HA1 GLY 58 - HG2 LYS+ 120 5.556% * 0.0449% (0.04 10.00 0.02 0.02) = 0.045% HD2 ARG+ 53 - QD1 ILE 68 5.556% * 0.0401% (0.02 1.00 0.39 0.02) = 0.040% T HA1 GLY 58 - QD1 ILE 68 5.556% * 0.0263% (0.02 10.00 0.02 0.02) = 0.026% HD3 ARG+ 84 - HG2 LYS+ 120 5.556% * 0.0223% (0.21 1.00 0.02 0.02) = 0.022% HD3 ARG+ 84 - QD1 ILE 68 5.556% * 0.0131% (0.12 1.00 0.02 0.02) = 0.013% HA1 GLY 58 - QD1 ILE 19 5.556% * 0.0129% (0.12 1.00 0.02 0.02) = 0.013% HD2 ARG+ 53 - QD1 ILE 19 5.556% * 0.0100% (0.09 1.00 0.02 0.02) = 0.010% HD3 PRO 35 - QD1 ILE 68 5.556% * 0.0033% (0.03 1.00 0.02 0.02) = 0.003% Peak 3793 (2.62, 0.69, 14.32 ppm): 21 chemical-shift based assignments, quality = 0.463, support = 2.86, residual support = 32.2: T HE2 LYS+ 20 - QD1 ILE 19 4.762% * 39.9040% (0.61 10.00 1.61 13.20) = 39.904% kept T HD3 PRO 52 - QD1 ILE 19 4.762% * 39.1082% (0.48 10.00 4.64 55.16) = 39.108% kept T HD3 PRO 52 - HG2 LYS+ 120 4.762% * 10.7374% (0.17 10.00 1.58 9.87) = 10.737% kept T HD3 PRO 52 - QD1 ILE 68 4.762% * 7.9767% (0.10 10.00 2.65 49.85) = 7.977% kept HB2 PHE 34 - QD1 ILE 19 4.762% * 1.5759% (0.27 1.00 1.42 19.55) = 1.576% kept HB2 PHE 34 - HG2 LYS+ 120 4.762% * 0.1870% (0.10 1.00 0.48 0.02) = 0.187% T HA1 GLY 58 - HG2 LYS+ 120 4.762% * 0.1715% (0.21 10.00 0.02 0.02) = 0.172% T HA1 GLY 58 - QD1 ILE 68 4.762% * 0.1006% (0.12 10.00 0.02 0.02) = 0.101% HB2 ASP- 25 - QD1 ILE 19 4.762% * 0.0495% (0.61 1.00 0.02 0.02) = 0.050% HA1 GLY 58 - QD1 ILE 19 4.762% * 0.0493% (0.61 1.00 0.02 0.02) = 0.049% HB3 ASP- 36 - QD1 ILE 19 4.762% * 0.0239% (0.30 1.00 0.02 0.02) = 0.024% HB2 PHE 34 - QD1 ILE 68 4.762% * 0.0218% (0.06 1.00 0.10 0.02) = 0.022% HB2 ASP- 25 - HG2 LYS+ 120 4.762% * 0.0172% (0.21 1.00 0.02 0.02) = 0.017% HE2 LYS+ 20 - HG2 LYS+ 120 4.762% * 0.0172% (0.21 1.00 0.02 0.02) = 0.017% HB3 ASP- 82 - QD1 ILE 19 4.762% * 0.0169% (0.21 1.00 0.02 0.02) = 0.017% HB2 ASP- 25 - QD1 ILE 68 4.762% * 0.0101% (0.12 1.00 0.02 0.02) = 0.010% HE2 LYS+ 20 - QD1 ILE 68 4.762% * 0.0101% (0.12 1.00 0.02 0.10) = 0.010% HB3 ASP- 36 - HG2 LYS+ 120 4.762% * 0.0083% (0.10 1.00 0.02 0.02) = 0.008% HB3 ASP- 82 - HG2 LYS+ 120 4.762% * 0.0059% (0.07 1.00 0.02 0.02) = 0.006% HB3 ASP- 36 - QD1 ILE 68 4.762% * 0.0049% (0.06 1.00 0.02 0.02) = 0.005% HB3 ASP- 82 - QD1 ILE 68 4.762% * 0.0034% (0.04 1.00 0.02 0.02) = 0.003% Peak 3794 (2.26, 0.69, 14.32 ppm): 15 chemical-shift based assignments, quality = 0.249, support = 3.76, residual support = 45.6: T HD3 PRO 52 - QD1 ILE 19 6.667% * 66.9630% (0.33 10.00 4.64 55.16) = 66.963% kept T HD3 PRO 52 - HG2 LYS+ 120 6.667% * 18.3851% (0.11 10.00 1.58 9.87) = 18.385% kept T HD3 PRO 52 - QD1 ILE 68 6.667% * 13.6582% (0.07 10.00 2.65 49.85) = 13.658% kept HG2 GLU- 56 - QD1 ILE 19 6.667% * 0.4247% (0.19 1.00 0.22 0.02) = 0.425% T HA1 GLY 58 - HG2 LYS+ 120 6.667% * 0.1924% (0.09 10.00 0.02 0.02) = 0.192% T HA1 GLY 58 - QD1 ILE 68 6.667% * 0.1128% (0.06 10.00 0.02 0.02) = 0.113% HB VAL 80 - QD1 ILE 19 6.667% * 0.0859% (0.42 1.00 0.02 0.02) = 0.086% HA1 GLY 58 - QD1 ILE 19 6.667% * 0.0553% (0.27 1.00 0.02 0.02) = 0.055% HG3 GLU- 10 - QD1 ILE 19 6.667% * 0.0348% (0.17 1.00 0.02 0.02) = 0.035% HB VAL 80 - HG2 LYS+ 120 6.667% * 0.0299% (0.15 1.00 0.02 0.84) = 0.030% HB VAL 80 - QD1 ILE 68 6.667% * 0.0175% (0.09 1.00 0.02 0.02) = 0.018% HG2 GLU- 56 - HG2 LYS+ 120 6.667% * 0.0134% (0.07 1.00 0.02 0.02) = 0.013% HG3 GLU- 10 - HG2 LYS+ 120 6.667% * 0.0121% (0.06 1.00 0.02 0.02) = 0.012% HG2 GLU- 56 - QD1 ILE 68 6.667% * 0.0079% (0.04 1.00 0.02 0.02) = 0.008% HG3 GLU- 10 - QD1 ILE 68 6.667% * 0.0071% (0.03 1.00 0.02 0.02) = 0.007% Peak 3795 (2.77, 0.73, 14.31 ppm): 20 chemical-shift based assignments, quality = 0.782, support = 2.1, residual support = 29.5: T HD3 PRO 52 - QD1 ILE 68 5.000% * 50.3818% (0.77 10.00 2.65 49.85) = 50.382% kept T HD3 PRO 52 - HG2 LYS+ 120 5.000% * 43.6120% (0.84 10.00 1.58 9.87) = 43.612% kept HB2 ASN 119 - HG2 LYS+ 120 5.000% * 4.3092% (0.69 1.00 1.90 1.09) = 4.309% kept T HA1 GLY 58 - HG2 LYS+ 120 5.000% * 0.5719% (0.87 10.00 0.02 0.02) = 0.572% T HA1 GLY 58 - QD1 ILE 68 5.000% * 0.5214% (0.79 10.00 0.02 0.02) = 0.521% T HE3 LYS+ 20 - HG2 LYS+ 120 5.000% * 0.1095% (0.17 10.00 0.02 0.02) = 0.110% T HE3 LYS+ 20 - QD1 ILE 68 5.000% * 0.0999% (0.15 10.00 0.02 0.10) = 0.100% HB3 ASN 15 - HG2 LYS+ 120 5.000% * 0.0604% (0.92 1.00 0.02 0.02) = 0.060% HB3 ASN 15 - QD1 ILE 68 5.000% * 0.0550% (0.84 1.00 0.02 0.02) = 0.055% HB3 ASN 57 - HG2 LYS+ 120 5.000% * 0.0454% (0.69 1.00 0.02 0.02) = 0.045% HB2 ASN 119 - QD1 ILE 68 5.000% * 0.0414% (0.63 1.00 0.02 0.02) = 0.041% HB3 ASN 57 - QD1 ILE 68 5.000% * 0.0414% (0.63 1.00 0.02 0.02) = 0.041% HB3 ASN 89 - HG2 LYS+ 120 5.000% * 0.0329% (0.50 1.00 0.02 0.02) = 0.033% HB3 ASN 89 - QD1 ILE 68 5.000% * 0.0300% (0.46 1.00 0.02 0.02) = 0.030% HB2 HIS+ 5 - HG2 LYS+ 120 5.000% * 0.0235% (0.36 1.00 0.02 0.02) = 0.023% HB2 HIS+ 5 - QD1 ILE 68 5.000% * 0.0214% (0.33 1.00 0.02 0.02) = 0.021% HB2 LEU 90 - HG2 LYS+ 120 5.000% * 0.0139% (0.21 1.00 0.02 0.02) = 0.014% HB2 LEU 90 - QD1 ILE 68 5.000% * 0.0127% (0.19 1.00 0.02 0.02) = 0.013% HA2 GLY 58 - HG2 LYS+ 120 5.000% * 0.0085% (0.13 1.00 0.02 0.02) = 0.008% HA2 GLY 58 - QD1 ILE 68 5.000% * 0.0077% (0.12 1.00 0.02 0.02) = 0.008% Peak 3796 (1.38, 0.73, 14.31 ppm): 24 chemical-shift based assignments, quality = 0.914, support = 2.02, residual support = 7.42: O HB2 LYS+ 120 - HG2 LYS+ 120 4.167% * 86.3769% (0.96 10.0 2.10 7.97) = 86.377% kept HB2 LYS+ 120 - QD1 ILE 68 4.167% * 6.4652% (0.88 1.0 1.65 5.54) = 6.465% kept HG LEU 74 - QD1 ILE 68 4.167% * 3.9340% (0.42 1.0 2.09 4.53) = 3.934% kept HG LEU 74 - HG2 LYS+ 120 4.167% * 1.9781% (0.46 1.0 0.96 0.22) = 1.978% kept QG2 THR 39 - HG2 LYS+ 120 4.167% * 0.5076% (0.96 1.0 0.12 0.02) = 0.508% HB2 LYS+ 20 - HG2 LYS+ 120 4.167% * 0.0866% (0.97 1.0 0.02 0.02) = 0.087% HB2 LYS+ 20 - QD1 ILE 68 4.167% * 0.0786% (0.88 1.0 0.02 0.10) = 0.079% QG2 THR 39 - QD1 ILE 68 4.167% * 0.0779% (0.87 1.0 0.02 0.02) = 0.078% HB3 LYS+ 20 - HG2 LYS+ 120 4.167% * 0.0751% (0.84 1.0 0.02 0.02) = 0.075% HB3 LYS+ 20 - QD1 ILE 68 4.167% * 0.0682% (0.76 1.0 0.02 0.10) = 0.068% HD3 LYS+ 20 - HG2 LYS+ 120 4.167% * 0.0560% (0.62 1.0 0.02 0.02) = 0.056% HD3 LYS+ 20 - QD1 ILE 68 4.167% * 0.0509% (0.57 1.0 0.02 0.10) = 0.051% QB ALA 91 - HG2 LYS+ 120 4.167% * 0.0388% (0.43 1.0 0.02 0.02) = 0.039% QB ALA 91 - QD1 ILE 68 4.167% * 0.0353% (0.39 1.0 0.02 0.02) = 0.035% HG3 ARG+ 22 - HG2 LYS+ 120 4.167% * 0.0241% (0.27 1.0 0.02 0.02) = 0.024% HG3 ARG+ 22 - QD1 ILE 68 4.167% * 0.0219% (0.24 1.0 0.02 1.02) = 0.022% HG13 ILE 19 - HG2 LYS+ 120 4.167% * 0.0216% (0.24 1.0 0.02 0.02) = 0.022% HG13 ILE 19 - QD1 ILE 68 4.167% * 0.0196% (0.22 1.0 0.02 0.90) = 0.020% QB ALA 42 - HG2 LYS+ 120 4.167% * 0.0171% (0.19 1.0 0.02 0.02) = 0.017% QB ALA 42 - QD1 ILE 68 4.167% * 0.0156% (0.17 1.0 0.02 0.02) = 0.016% QB ALA 37 - HG2 LYS+ 120 4.167% * 0.0134% (0.15 1.0 0.02 0.02) = 0.013% QG2 THR 38 - HG2 LYS+ 120 4.167% * 0.0134% (0.15 1.0 0.02 0.02) = 0.013% QB ALA 37 - QD1 ILE 68 4.167% * 0.0121% (0.14 1.0 0.02 0.02) = 0.012% QG2 THR 38 - QD1 ILE 68 4.167% * 0.0121% (0.14 1.0 0.02 0.02) = 0.012% Peak 3797 (1.63, 0.73, 14.31 ppm): 30 chemical-shift based assignments, quality = 0.906, support = 1.73, residual support = 9.61: O HD2 LYS+ 120 - HG2 LYS+ 120 3.333% * 79.7166% (0.96 10.0 1.64 7.97) = 79.717% kept HB2 LEU 67 - QD1 ILE 68 3.333% * 11.9606% (0.85 1.0 2.80 17.92) = 11.961% kept HB2 LEU 67 - HG2 LYS+ 120 3.333% * 2.1069% (0.93 1.0 0.45 0.02) = 2.107% kept HD3 PRO 52 - QD1 ILE 68 3.333% * 1.9492% (0.15 1.0 2.65 49.85) = 1.949% kept HB ILE 100 - QD1 ILE 68 3.333% * 1.4858% (0.83 1.0 0.35 0.97) = 1.486% kept HD3 PRO 52 - HG2 LYS+ 120 3.333% * 1.2787% (0.16 1.0 1.58 9.87) = 1.279% kept HG LEU 23 - QD1 ILE 68 3.333% * 0.4796% (0.87 1.0 0.11 0.02) = 0.480% HG LEU 23 - HG2 LYS+ 120 3.333% * 0.0967% (0.96 1.0 0.02 0.02) = 0.097% HG12 ILE 101 - HG2 LYS+ 120 3.333% * 0.0941% (0.93 1.0 0.02 0.02) = 0.094% HB ILE 100 - HG2 LYS+ 120 3.333% * 0.0923% (0.91 1.0 0.02 2.84) = 0.092% HD2 LYS+ 120 - QD1 ILE 68 3.333% * 0.0884% (0.88 1.0 0.02 5.54) = 0.088% HG12 ILE 101 - QD1 ILE 68 3.333% * 0.0855% (0.85 1.0 0.02 0.02) = 0.085% HG3 LYS+ 78 - HG2 LYS+ 120 3.333% * 0.0708% (0.70 1.0 0.02 0.02) = 0.071% HG3 LYS+ 78 - QD1 ILE 68 3.333% * 0.0643% (0.64 1.0 0.02 0.02) = 0.064% HB3 ARG+ 22 - HG2 LYS+ 120 3.333% * 0.0437% (0.43 1.0 0.02 0.02) = 0.044% HB3 ARG+ 22 - QD1 ILE 68 3.333% * 0.0397% (0.39 1.0 0.02 1.02) = 0.040% HG2 LYS+ 110 - HG2 LYS+ 120 3.333% * 0.0366% (0.36 1.0 0.02 0.02) = 0.037% HB3 MET 97 - HG2 LYS+ 120 3.333% * 0.0366% (0.36 1.0 0.02 0.02) = 0.037% HG3 LYS+ 110 - HG2 LYS+ 120 3.333% * 0.0333% (0.33 1.0 0.02 0.02) = 0.033% HG2 LYS+ 110 - QD1 ILE 68 3.333% * 0.0333% (0.33 1.0 0.02 0.02) = 0.033% HB3 MET 97 - QD1 ILE 68 3.333% * 0.0333% (0.33 1.0 0.02 0.02) = 0.033% HG3 LYS+ 110 - QD1 ILE 68 3.333% * 0.0302% (0.30 1.0 0.02 0.02) = 0.030% HB3 LEU 17 - HG2 LYS+ 120 3.333% * 0.0217% (0.21 1.0 0.02 0.02) = 0.022% HB3 LEU 17 - QD1 ILE 68 3.333% * 0.0197% (0.20 1.0 0.02 0.02) = 0.020% HG3 ARG+ 84 - HG2 LYS+ 120 3.333% * 0.0193% (0.19 1.0 0.02 0.02) = 0.019% HB2 HIS+ 8 - HG2 LYS+ 120 3.333% * 0.0193% (0.19 1.0 0.02 0.02) = 0.019% HB2 HIS+ 8 - QD1 ILE 68 3.333% * 0.0175% (0.17 1.0 0.02 0.02) = 0.018% HG3 ARG+ 84 - QD1 ILE 68 3.333% * 0.0175% (0.17 1.0 0.02 0.02) = 0.018% HD3 LYS+ 32 - HG2 LYS+ 120 3.333% * 0.0150% (0.15 1.0 0.02 0.02) = 0.015% HD3 LYS+ 32 - QD1 ILE 68 3.333% * 0.0137% (0.14 1.0 0.02 0.02) = 0.014% Peak 3798 (2.20, 0.83, 15.60 ppm): 34 chemical-shift based assignments, quality = 0.44, support = 3.33, residual support = 21.3: T HD3 PRO 52 - QG1 VAL 13 2.941% * 46.5196% (0.48 10.00 2.87 12.41) = 46.520% kept T HD3 PRO 52 - QD1 ILE 29 2.941% * 45.4278% (0.46 10.00 4.36 34.15) = 45.428% kept HG2 GLN 16 - QD1 ILE 29 2.941% * 1.5629% (0.50 1.00 0.64 2.62) = 1.563% kept HB2 GLU- 50 - QG1 VAL 13 2.941% * 0.9237% (0.37 1.00 0.52 0.02) = 0.924% HB2 GLU- 50 - QD1 ILE 29 2.941% * 0.8973% (0.36 1.00 0.51 0.02) = 0.897% HB3 PRO 52 - QG1 VAL 13 2.941% * 0.8178% (0.13 1.00 1.27 12.41) = 0.818% HB3 PRO 52 - QD1 ILE 29 2.941% * 0.7969% (0.13 1.00 1.26 34.15) = 0.797% HG2 GLN 16 - QG1 VAL 13 2.941% * 0.7576% (0.51 1.00 0.30 0.02) = 0.758% HG3 GLN 16 - QD1 ILE 29 2.941% * 0.6066% (0.17 1.00 0.74 2.62) = 0.607% HG3 GLN 16 - QG1 VAL 13 2.941% * 0.3048% (0.17 1.00 0.36 0.02) = 0.305% HB2 ASP- 82 - QD1 ILE 29 2.941% * 0.2368% (0.36 1.00 0.14 0.02) = 0.237% HG2 MET 126 - QG1 VAL 13 2.941% * 0.0947% (0.97 1.00 0.02 0.02) = 0.095% HB2 LYS+ 113 - QG1 VAL 13 2.941% * 0.0936% (0.96 1.00 0.02 0.02) = 0.094% HG2 MET 126 - QD1 ILE 29 2.941% * 0.0924% (0.94 1.00 0.02 0.02) = 0.092% HB2 LYS+ 113 - QD1 ILE 29 2.941% * 0.0914% (0.93 1.00 0.02 0.02) = 0.091% HG3 GLU- 54 - QG1 VAL 13 2.941% * 0.0857% (0.87 1.00 0.02 0.02) = 0.086% HG3 GLU- 54 - QD1 ILE 29 2.941% * 0.0837% (0.85 1.00 0.02 0.02) = 0.084% HB3 PRO 104 - QG1 VAL 13 2.941% * 0.0541% (0.55 1.00 0.02 0.02) = 0.054% HG3 MET 126 - QG1 VAL 13 2.941% * 0.0541% (0.55 1.00 0.02 0.02) = 0.054% HG3 MET 126 - QD1 ILE 29 2.941% * 0.0528% (0.54 1.00 0.02 0.02) = 0.053% HB3 PRO 104 - QD1 ILE 29 2.941% * 0.0528% (0.54 1.00 0.02 0.02) = 0.053% HG3 GLU- 109 - QG1 VAL 13 2.941% * 0.0465% (0.47 1.00 0.02 0.02) = 0.046% HG3 GLU- 109 - QD1 ILE 29 2.941% * 0.0454% (0.46 1.00 0.02 0.02) = 0.045% HB2 ASP- 82 - QG1 VAL 13 2.941% * 0.0358% (0.37 1.00 0.02 0.02) = 0.036% HG3 GLU- 107 - QG1 VAL 13 2.941% * 0.0326% (0.33 1.00 0.02 0.02) = 0.033% HG2 GLN 102 - QG1 VAL 13 2.941% * 0.0326% (0.33 1.00 0.02 0.02) = 0.033% HG3 GLU- 107 - QD1 ILE 29 2.941% * 0.0318% (0.32 1.00 0.02 0.02) = 0.032% HG2 GLN 102 - QD1 ILE 29 2.941% * 0.0318% (0.32 1.00 0.02 0.02) = 0.032% HA1 GLY 58 - QG1 VAL 13 2.941% * 0.0309% (0.32 1.00 0.02 0.02) = 0.031% HA1 GLY 58 - QD1 ILE 29 2.941% * 0.0302% (0.31 1.00 0.02 0.02) = 0.030% HB3 GLU- 75 - QG1 VAL 13 2.941% * 0.0192% (0.20 1.00 0.02 0.02) = 0.019% HG3 MET 118 - QG1 VAL 13 2.941% * 0.0189% (0.19 1.00 0.02 0.02) = 0.019% HB3 GLU- 75 - QD1 ILE 29 2.941% * 0.0187% (0.19 1.00 0.02 0.02) = 0.019% HG3 MET 118 - QD1 ILE 29 2.941% * 0.0185% (0.19 1.00 0.02 0.02) = 0.018% Peak 3799 (2.39, 0.83, 15.60 ppm): 10 chemical-shift based assignments, quality = 0.733, support = 3.3, residual support = 22.6: HB3 ASP- 28 - QD1 ILE 29 10.000% * 36.4738% (0.93 2.85 20.11) = 36.474% kept HD3 PRO 52 - QD1 ILE 29 10.000% * 35.8370% (0.60 4.36 34.15) = 35.837% kept HD3 PRO 52 - QG1 VAL 13 10.000% * 24.1388% (0.61 2.87 12.41) = 24.139% kept HB3 ASP- 28 - QG1 VAL 13 10.000% * 2.9957% (0.96 0.23 0.02) = 2.996% kept HA1 GLY 58 - QG1 VAL 13 10.000% * 0.1866% (0.68 0.02 0.02) = 0.187% HA1 GLY 58 - QD1 ILE 29 10.000% * 0.1822% (0.67 0.02 0.02) = 0.182% HG2 GLU- 18 - QG1 VAL 13 10.000% * 0.0529% (0.19 0.02 0.02) = 0.053% HG2 GLU- 18 - QD1 ILE 29 10.000% * 0.0516% (0.19 0.02 0.02) = 0.052% HB2 MET 1 - QG1 VAL 13 10.000% * 0.0412% (0.15 0.02 0.02) = 0.041% HB2 MET 1 - QD1 ILE 29 10.000% * 0.0402% (0.15 0.02 0.02) = 0.040% Peak 3800 (2.76, 0.83, 15.60 ppm): 18 chemical-shift based assignments, quality = 0.844, support = 3.49, residual support = 22.3: T HD3 PRO 52 - QG1 VAL 13 5.556% * 48.7802% (0.86 10.00 2.87 12.41) = 48.780% kept T HD3 PRO 52 - QD1 ILE 29 5.556% * 47.6354% (0.84 10.00 4.36 34.15) = 47.635% kept HB3 ASN 15 - QD1 ILE 29 5.556% * 1.7388% (0.94 1.00 0.65 1.42) = 1.739% kept HB3 ASN 15 - QG1 VAL 13 5.556% * 1.0209% (0.97 1.00 0.37 0.27) = 1.021% kept HB2 ASN 119 - QD1 ILE 29 5.556% * 0.4866% (0.46 1.00 0.37 0.02) = 0.487% HA1 GLY 58 - QG1 VAL 13 5.556% * 0.0511% (0.90 1.00 0.02 0.02) = 0.051% HA1 GLY 58 - QD1 ILE 29 5.556% * 0.0499% (0.88 1.00 0.02 0.02) = 0.050% HB2 HIS+ 5 - QG1 VAL 13 5.556% * 0.0336% (0.59 1.00 0.02 0.02) = 0.034% HB2 HIS+ 5 - QD1 ILE 29 5.556% * 0.0328% (0.58 1.00 0.02 0.02) = 0.033% HB2 ASN 119 - QG1 VAL 13 5.556% * 0.0270% (0.47 1.00 0.02 0.02) = 0.027% HB3 ASN 57 - QG1 VAL 13 5.556% * 0.0270% (0.47 1.00 0.02 0.02) = 0.027% HB3 ASN 57 - QD1 ILE 29 5.556% * 0.0263% (0.46 1.00 0.02 0.02) = 0.026% HE3 LYS+ 20 - QG1 VAL 13 5.556% * 0.0189% (0.33 1.00 0.02 0.02) = 0.019% HE3 LYS+ 20 - QD1 ILE 29 5.556% * 0.0185% (0.32 1.00 0.02 0.02) = 0.018% HB3 ASN 89 - QG1 VAL 13 5.556% * 0.0171% (0.30 1.00 0.02 0.02) = 0.017% HB3 ASN 89 - QD1 ILE 29 5.556% * 0.0167% (0.29 1.00 0.02 0.02) = 0.017% HB3 PHE 21 - QG1 VAL 13 5.556% * 0.0097% (0.17 1.00 0.02 0.02) = 0.010% HB3 PHE 21 - QD1 ILE 29 5.556% * 0.0095% (0.17 1.00 0.02 9.39) = 0.009% Peak 3801 (7.21, 0.83, 15.64 ppm): 6 chemical-shift based assignments, quality = 0.817, support = 1.48, residual support = 2.01: HN TRP 51 - QG1 VAL 13 16.667% * 27.6209% (0.88 1.86 2.00) = 27.621% kept HN TRP 51 - QD1 ILE 29 16.667% * 19.0179% (0.90 1.25 1.77) = 19.018% kept HH2 TRP 51 - QD1 ILE 29 16.667% * 18.6561% (0.81 1.36 1.77) = 18.656% kept HH2 TRP 51 - QG1 VAL 13 16.667% * 18.3556% (0.79 1.37 2.00) = 18.356% kept HE21 GLN 16 - QD1 ILE 29 16.667% * 16.1273% (0.67 1.42 2.62) = 16.127% kept HE21 GLN 16 - QG1 VAL 13 16.667% * 0.2221% (0.65 0.02 0.02) = 0.222% Peak 3802 (6.88, 0.83, 15.64 ppm): 8 chemical-shift based assignments, quality = 0.716, support = 1.15, residual support = 5.71: QD PHE 21 - QD1 ILE 29 12.500% * 51.0122% (0.86 1.39 9.39) = 51.012% kept HD22 ASN 15 - QD1 ILE 29 12.500% * 29.5374% (0.53 1.31 1.42) = 29.537% kept HD21 ASN 119 - QD1 ILE 29 12.500% * 10.3469% (0.93 0.26 0.02) = 10.347% kept HZ PHE 21 - QD1 ILE 29 12.500% * 5.2711% (0.29 0.43 9.39) = 5.271% kept HD22 ASN 15 - QG1 VAL 13 12.500% * 2.0987% (0.51 0.10 0.27) = 2.099% kept HD21 ASN 119 - QG1 VAL 13 12.500% * 0.7759% (0.91 0.02 0.02) = 0.776% QD PHE 21 - QG1 VAL 13 12.500% * 0.7178% (0.84 0.02 0.02) = 0.718% HZ PHE 21 - QG1 VAL 13 12.500% * 0.2400% (0.28 0.02 0.02) = 0.240% Peak 3803 (6.74, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 1.12, residual support = 1.72: HZ3 TRP 51 - QD1 ILE 29 25.000% * 46.8090% (0.81 1.23 1.77) = 46.809% kept HZ3 TRP 51 - QG1 VAL 13 25.000% * 44.5608% (0.79 1.20 2.00) = 44.561% kept QE TYR 83 - QD1 ILE 29 25.000% * 7.7816% (0.92 0.18 0.02) = 7.782% kept QE TYR 83 - QG1 VAL 13 25.000% * 0.8485% (0.90 0.02 0.02) = 0.849% Peak 3804 (9.31, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.593, support = 4.14, residual support = 51.3: HN ILE 29 - QD1 ILE 29 25.000% * 87.9795% (0.64 4.57 57.62) = 87.980% kept HN LEU 23 - QD1 ILE 29 25.000% * 9.0113% (0.26 1.16 7.09) = 9.011% kept HN LEU 23 - QG1 VAL 13 25.000% * 2.6337% (0.25 0.35 0.02) = 2.634% kept HN ILE 29 - QG1 VAL 13 25.000% * 0.3754% (0.62 0.02 0.02) = 0.375% Peak 3805 (3.87, 0.72, 16.73 ppm): 11 chemical-shift based assignments, quality = 0.37, support = 4.36, residual support = 43.0: T HD3 PRO 52 - QG2 ILE 48 9.091% * 62.2841% (0.44 1.0 10.00 3.57 18.33) = 62.284% kept O T HA ILE 48 - QG2 ILE 48 9.091% * 36.6111% (0.26 10.0 10.00 5.84 86.40) = 36.611% kept T HA LYS+ 44 - QG2 ILE 48 9.091% * 0.6028% (0.43 1.0 10.00 0.02 0.02) = 0.603% HB2 SER 85 - QG2 ILE 48 9.091% * 0.0891% (0.63 1.0 1.00 0.02 0.02) = 0.089% HA VAL 87 - QG2 ILE 48 9.091% * 0.0775% (0.55 1.0 1.00 0.02 0.02) = 0.077% HA VAL 125 - QG2 ILE 48 9.091% * 0.0775% (0.55 1.0 1.00 0.02 0.02) = 0.077% HB3 SER 88 - QG2 ILE 48 9.091% * 0.0715% (0.51 1.0 1.00 0.02 0.02) = 0.072% HD2 PRO 116 - QG2 ILE 48 9.091% * 0.0715% (0.51 1.0 1.00 0.02 0.02) = 0.072% HD2 PRO 86 - QG2 ILE 48 9.091% * 0.0649% (0.46 1.0 1.00 0.02 0.02) = 0.065% HD3 PRO 86 - QG2 ILE 48 9.091% * 0.0335% (0.24 1.0 1.00 0.02 0.02) = 0.034% HB3 SER 77 - QG2 ILE 48 9.091% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016% Peak 3806 (4.06, 0.72, 16.73 ppm): 6 chemical-shift based assignments, quality = 0.406, support = 3.42, residual support = 22.0: T HD3 PRO 52 - QG2 ILE 48 16.667% * 78.0128% (0.35 10.00 3.57 18.33) = 78.013% kept HB2 SER 49 - QG2 ILE 48 16.667% * 20.5844% (0.60 1.00 3.12 37.62) = 20.584% kept T HA LYS+ 44 - QG2 ILE 48 16.667% * 1.1874% (0.54 10.00 0.02 0.02) = 1.187% kept HB3 SER 85 - QG2 ILE 48 16.667% * 0.0903% (0.41 1.00 0.02 0.02) = 0.090% HA LYS+ 63 - QG2 ILE 48 16.667% * 0.0734% (0.33 1.00 0.02 0.02) = 0.073% HB3 SER 77 - QG2 ILE 48 16.667% * 0.0517% (0.23 1.00 0.02 0.02) = 0.052% Peak 3807 (7.05, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3808 (6.88, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3809 (3.99, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3810 (4.81, 1.48, 17.39 ppm): 6 chemical-shift based assignments, quality = 0.578, support = 0.351, residual support = 0.17: HA GLU- 107 - QB ALA 70 16.667% * 64.5583% (0.80 0.33 0.25) = 64.558% kept HA ASN 15 - QB ALA 70 16.667% * 21.6487% (0.17 0.52 0.02) = 21.649% kept HD3 PRO 52 - QB ALA 70 16.667% * 8.6117% (0.11 0.30 0.02) = 8.612% kept HA MET 97 - QB ALA 70 16.667% * 2.5338% (0.51 0.02 0.02) = 2.534% kept HA LYS+ 113 - QB ALA 70 16.667% * 1.7174% (0.35 0.02 0.02) = 1.717% kept HA PRO 116 - QB ALA 70 16.667% * 0.9301% (0.19 0.02 0.02) = 0.930% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 3811 (4.99, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.638, support = 0.741, residual support = 3.38: HA ILE 68 - QB ALA 70 50.000% * 98.8238% (0.64 0.75 3.42) = 98.824% kept HA PHE 34 - QB ALA 70 50.000% * 1.1762% (0.29 0.02 0.02) = 1.176% kept Peak 3812 (7.97, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.651, support = 1.69, residual support = 0.886: HE22 GLN 16 - QB ALA 70 25.000% * 64.5371% (0.81 1.62 0.99) = 64.537% kept HN LYS+ 72 - QB ALA 70 25.000% * 34.6324% (0.38 1.86 0.72) = 34.632% kept HN LEU 43 - QB ALA 70 25.000% * 0.6660% (0.67 0.02 0.02) = 0.666% HN MET 126 - QB ALA 70 25.000% * 0.1646% (0.17 0.02 0.02) = 0.165% Peak 3813 (8.37, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 3.12, residual support = 13.5: HN GLY 71 - QB ALA 70 25.000% * 87.2812% (0.78 3.49 15.41) = 87.281% kept HN LYS+ 108 - QB ALA 70 25.000% * 11.5753% (0.54 0.66 0.02) = 11.575% kept HN GLU- 109 - QB ALA 70 25.000% * 0.6576% (0.26 0.08 0.02) = 0.658% HN ALA 103 - QB ALA 70 25.000% * 0.4859% (0.75 0.02 0.02) = 0.486% Peak 3814 (9.51, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.315, support = 2.31, residual support = 12.4: O HN ALA 70 - QB ALA 70 50.000% * 99.7968% (0.32 10.0 2.31 12.45) = 99.797% kept HE1 TRP 51 - QB ALA 70 50.000% * 0.2032% (0.64 1.0 0.02 0.02) = 0.203% Peak 3815 (7.28, 0.94, 17.30 ppm): 4 chemical-shift based assignments, quality = 0.727, support = 1.57, residual support = 2.32: HE21 GLN 16 - QG2 ILE 29 25.000% * 38.7309% (0.88 1.87 2.62) = 38.731% kept HE21 GLN 16 - HG12 ILE 29 25.000% * 22.2867% (0.67 1.41 2.62) = 22.287% kept HN ILE 48 - QG2 ILE 29 25.000% * 21.9358% (0.68 1.36 1.86) = 21.936% kept HN ILE 48 - HG12 ILE 29 25.000% * 17.0467% (0.52 1.38 1.86) = 17.047% kept Peak 3816 (4.73, 0.94, 17.30 ppm): 14 chemical-shift based assignments, quality = 0.318, support = 2.43, residual support = 23.0: T HD3 PRO 52 - QG2 ILE 29 7.143% * 34.4228% (0.16 10.00 2.67 34.15) = 34.423% kept T HD3 PRO 52 - HG12 ILE 29 7.143% * 25.6609% (0.12 10.00 3.00 34.15) = 25.661% kept HA2 GLY 30 - QG2 ILE 29 7.143% * 12.6568% (0.56 1.00 2.13 10.22) = 12.657% kept HA2 GLY 30 - HG12 ILE 29 7.143% * 12.0472% (0.42 1.00 2.72 10.22) = 12.047% kept HA PRO 31 - QG2 ILE 29 7.143% * 10.5286% (0.83 1.00 1.20 0.02) = 10.529% kept HA PRO 31 - HG12 ILE 29 7.143% * 3.5571% (0.62 1.00 0.55 0.02) = 3.557% kept HA HIS+ 5 - QG2 ILE 29 7.143% * 0.4329% (0.41 1.00 0.10 0.02) = 0.433% HA HIS+ 7 - QG2 ILE 29 7.143% * 0.1880% (0.89 1.00 0.02 0.02) = 0.188% HA HIS+ 7 - HG12 ILE 29 7.143% * 0.1401% (0.66 1.00 0.02 0.02) = 0.140% HA MET 118 - QG2 ILE 29 7.143% * 0.0940% (0.44 1.00 0.02 0.02) = 0.094% HA VAL 40 - QG2 ILE 29 7.143% * 0.0787% (0.37 1.00 0.02 0.02) = 0.079% HA MET 118 - HG12 ILE 29 7.143% * 0.0701% (0.33 1.00 0.02 0.02) = 0.070% HA HIS+ 5 - HG12 ILE 29 7.143% * 0.0642% (0.30 1.00 0.02 0.02) = 0.064% HA VAL 40 - HG12 ILE 29 7.143% * 0.0587% (0.28 1.00 0.02 0.02) = 0.059% 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 = 0.789, support = 4.64, residual support = 19.6: HN ILE 100 - QG2 ILE 100 100.000% *100.0000% (0.79 4.64 19.55) = 100.000% kept Peak 3819 (8.17, 1.56, 18.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3820 (4.02, 1.43, 18.95 ppm): 7 chemical-shift based assignments, quality = 0.465, support = 1.72, residual support = 3.95: T HB THR 38 - QB ALA 37 14.286% * 70.3301% (0.53 10.00 1.93 4.45) = 70.330% kept T HD3 PRO 52 - QB ALA 37 14.286% * 28.3447% (0.32 10.00 1.29 2.90) = 28.345% kept T HA LYS+ 44 - QB ALA 37 14.286% * 0.7205% (0.53 10.00 0.02 0.02) = 0.721% HB THR 39 - QB ALA 37 14.286% * 0.5011% (0.24 1.00 0.30 0.02) = 0.501% HB3 SER 77 - QB ALA 37 14.286% * 0.0583% (0.43 1.00 0.02 0.02) = 0.058% HB3 HIS+ 5 - QB ALA 37 14.286% * 0.0306% (0.22 1.00 0.02 0.02) = 0.031% HB3 SER 85 - QB ALA 37 14.286% * 0.0147% (0.11 1.00 0.02 0.02) = 0.015% Peak 3821 (7.36, 1.14, 19.89 ppm): 3 chemical-shift based assignments, quality = 0.65, support = 3.05, residual support = 11.7: HE21 GLN 16 - QB ALA 33 33.333% * 81.2483% (0.65 3.60 14.39) = 81.248% kept HE ARG+ 53 - QB ALA 33 33.333% * 16.5895% (0.64 0.75 0.02) = 16.590% kept HE22 GLN 102 - QB ALA 33 33.333% * 2.1622% (0.66 0.10 0.02) = 2.162% kept Peak 3822 (4.12, 0.91, 20.89 ppm): 20 chemical-shift based assignments, quality = 0.329, support = 1.9, residual support = 8.48: T HD3 PRO 52 - QG2 VAL 105 5.000% * 30.2903% (0.32 1.0 10.00 2.91 15.14) = 30.290% kept O HA VAL 105 - QG2 VAL 105 5.000% * 25.1442% (0.37 10.0 1.00 1.41 10.08) = 25.144% kept T HB2 SER 88 - QG2 VAL 87 5.000% * 21.7482% (0.23 1.0 10.00 2.25 4.31) = 21.748% kept T HD3 PRO 52 - QG2 VAL 87 5.000% * 16.9111% (0.42 1.0 10.00 0.84 1.00) = 16.911% kept HB THR 106 - QG2 VAL 105 5.000% * 3.1613% (0.61 1.0 1.00 1.08 8.21) = 3.161% kept HA ARG+ 53 - QG2 VAL 105 5.000% * 0.7172% (0.61 1.0 1.00 0.24 0.02) = 0.717% HA ARG+ 53 - QG2 VAL 87 5.000% * 0.6289% (0.81 1.0 1.00 0.16 0.02) = 0.629% T HA LYS+ 44 - QG2 VAL 87 5.000% * 0.4541% (0.47 1.0 10.00 0.02 0.02) = 0.454% T HA LYS+ 44 - QG2 VAL 105 5.000% * 0.3419% (0.36 1.0 10.00 0.02 0.02) = 0.342% T HB2 SER 88 - QG2 VAL 105 5.000% * 0.1637% (0.17 1.0 10.00 0.02 0.02) = 0.164% HB THR 106 - QG2 VAL 87 5.000% * 0.0775% (0.81 1.0 1.00 0.02 0.02) = 0.078% HA THR 46 - QG2 VAL 87 5.000% * 0.0679% (0.71 1.0 1.00 0.02 0.02) = 0.068% HD2 PRO 59 - QG2 VAL 87 5.000% * 0.0537% (0.56 1.0 1.00 0.02 0.02) = 0.054% HA THR 46 - QG2 VAL 105 5.000% * 0.0511% (0.53 1.0 1.00 0.02 0.02) = 0.051% HA VAL 105 - QG2 VAL 87 5.000% * 0.0474% (0.49 1.0 1.00 0.02 0.02) = 0.047% HD2 PRO 59 - QG2 VAL 105 5.000% * 0.0404% (0.42 1.0 1.00 0.02 0.02) = 0.040% HA2 GLY 71 - QG2 VAL 87 5.000% * 0.0381% (0.40 1.0 1.00 0.02 0.02) = 0.038% HA2 GLY 71 - QG2 VAL 105 5.000% * 0.0287% (0.30 1.0 1.00 0.02 0.02) = 0.029% HA ALA 70 - QG2 VAL 87 5.000% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA ALA 70 - QG2 VAL 105 5.000% * 0.0147% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 3823 (7.39, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3824 (4.21, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3825 (4.38, 1.08, 21.52 ppm): 56 chemical-shift based assignments, quality = 0.15, support = 1.25, residual support = 5.09: HA VAL 73 - QG2 THR 95 1.786% * 20.1901% (0.26 1.05 0.85) = 20.190% kept HD3 PRO 52 - QG2 THR 95 1.786% * 16.5848% (0.09 2.52 12.75) = 16.585% kept HA LYS+ 60 - QG2 THR 61 1.786% * 15.3386% (0.14 1.55 11.71) = 15.339% kept HA TRP 51 - QG2 THR 95 1.786% * 14.0742% (0.27 0.72 0.32) = 14.074% kept HD3 PRO 52 - QG2 THR 61 1.786% * 8.1378% (0.06 1.96 9.87) = 8.138% kept HA TRP 51 - QG2 THR 61 1.786% * 4.4076% (0.17 0.36 0.02) = 4.408% kept HD3 PRO 52 - QG2 THR 79 1.786% * 3.8782% (0.04 1.38 2.95) = 3.878% kept HA TRP 51 - QG2 THR 96 1.786% * 2.5439% (0.08 0.46 0.24) = 2.544% kept HA VAL 73 - QG2 THR 96 1.786% * 2.3369% (0.07 0.43 0.02) = 2.337% kept HA TRP 51 - QG2 THR 79 1.786% * 2.0517% (0.11 0.25 0.02) = 2.052% kept HD3 PRO 52 - QG2 THR 96 1.786% * 1.9990% (0.03 1.08 1.62) = 1.999% kept HA THR 38 - QG2 THR 95 1.786% * 1.2202% (0.18 0.09 0.02) = 1.220% kept HA LYS+ 60 - QG2 THR 96 1.786% * 1.1253% (0.06 0.25 0.02) = 1.125% kept HA THR 38 - QG2 THR 79 1.786% * 1.0689% (0.08 0.19 0.02) = 1.069% kept HA ASN 57 - QG2 THR 95 1.786% * 0.3512% (0.24 0.02 0.02) = 0.351% HA SER 88 - QG2 THR 95 1.786% * 0.3397% (0.23 0.02 0.02) = 0.340% HA ALA 37 - QG2 THR 95 1.786% * 0.3397% (0.23 0.02 0.02) = 0.340% HA LYS+ 60 - QG2 THR 95 1.786% * 0.3136% (0.21 0.02 0.02) = 0.314% HA VAL 73 - QG2 THR 61 1.786% * 0.2441% (0.17 0.02 0.02) = 0.244% HA ASN 57 - QG2 THR 61 1.786% * 0.2221% (0.15 0.02 0.02) = 0.222% HA SER 88 - QG2 THR 61 1.786% * 0.2148% (0.15 0.02 0.02) = 0.215% HA ALA 37 - QG2 THR 61 1.786% * 0.2148% (0.15 0.02 0.02) = 0.215% HB3 HIS+ 4 - QG2 THR 95 1.786% * 0.1906% (0.13 0.02 0.36) = 0.191% HA THR 38 - QG2 THR 61 1.786% * 0.1701% (0.12 0.02 0.02) = 0.170% HA VAL 73 - QG2 THR 79 1.786% * 0.1645% (0.11 0.02 0.02) = 0.165% HA ASN 57 - QG2 THR 79 1.786% * 0.1497% (0.10 0.02 0.02) = 0.150% HA2 GLY 26 - QG2 THR 95 1.786% * 0.1470% (0.10 0.02 0.02) = 0.147% HA ALA 37 - QG2 THR 79 1.786% * 0.1448% (0.10 0.02 0.02) = 0.145% HA SER 88 - QG2 THR 79 1.786% * 0.1448% (0.10 0.02 0.02) = 0.145% HA LYS+ 60 - QG2 THR 79 1.786% * 0.1337% (0.09 0.02 0.02) = 0.134% HB3 HIS+ 4 - QG2 THR 61 1.786% * 0.1205% (0.08 0.02 0.02) = 0.121% HA LYS+ 117 - QG2 THR 95 1.786% * 0.1089% (0.07 0.02 0.02) = 0.109% HA ASN 57 - QG2 THR 96 1.786% * 0.0991% (0.07 0.02 0.02) = 0.099% HA SER 88 - QG2 THR 96 1.786% * 0.0959% (0.07 0.02 0.02) = 0.096% HA ALA 37 - QG2 THR 96 1.786% * 0.0959% (0.07 0.02 0.02) = 0.096% HA2 GLY 26 - QG2 THR 61 1.786% * 0.0929% (0.06 0.02 0.02) = 0.093% HB3 HIS+ 4 - QG2 THR 79 1.786% * 0.0812% (0.06 0.02 0.02) = 0.081% HA MET 1 - QG2 THR 95 1.786% * 0.0775% (0.05 0.02 0.02) = 0.078% HA THR 38 - QG2 THR 96 1.786% * 0.0759% (0.05 0.02 0.02) = 0.076% HA LYS+ 117 - QG2 THR 61 1.786% * 0.0689% (0.05 0.02 0.02) = 0.069% HA THR 24 - QG2 THR 95 1.786% * 0.0686% (0.05 0.02 0.02) = 0.069% HA2 GLY 26 - QG2 THR 79 1.786% * 0.0626% (0.04 0.02 0.02) = 0.063% HA HIS+ 14 - QG2 THR 95 1.786% * 0.0604% (0.04 0.02 0.02) = 0.060% HB3 HIS+ 4 - QG2 THR 96 1.786% * 0.0538% (0.04 0.02 0.12) = 0.054% HA MET 1 - QG2 THR 61 1.786% * 0.0490% (0.03 0.02 0.02) = 0.049% HA LYS+ 117 - QG2 THR 79 1.786% * 0.0464% (0.03 0.02 0.02) = 0.046% HA THR 24 - QG2 THR 61 1.786% * 0.0434% (0.03 0.02 0.02) = 0.043% HA2 GLY 26 - QG2 THR 96 1.786% * 0.0415% (0.03 0.02 0.02) = 0.041% HA HIS+ 14 - QG2 THR 61 1.786% * 0.0382% (0.03 0.02 0.02) = 0.038% HA MET 1 - QG2 THR 79 1.786% * 0.0330% (0.02 0.02 0.02) = 0.033% HA LYS+ 117 - QG2 THR 96 1.786% * 0.0307% (0.02 0.02 0.02) = 0.031% HA THR 24 - QG2 THR 79 1.786% * 0.0292% (0.02 0.02 0.02) = 0.029% HA HIS+ 14 - QG2 THR 79 1.786% * 0.0258% (0.02 0.02 0.02) = 0.026% HA MET 1 - QG2 THR 96 1.786% * 0.0219% (0.01 0.02 0.02) = 0.022% HA THR 24 - QG2 THR 96 1.786% * 0.0194% (0.01 0.02 0.02) = 0.019% HA HIS+ 14 - QG2 THR 96 1.786% * 0.0171% (0.01 0.02 0.02) = 0.017% Peak 3826 (4.87, 1.08, 21.52 ppm): 12 chemical-shift based assignments, quality = 0.258, support = 2.15, residual support = 10.1: O HA THR 95 - QG2 THR 95 8.333% * 97.9521% (0.26 10.0 2.18 10.19) = 97.952% kept HA THR 95 - QG2 THR 96 8.333% * 1.5900% (0.07 1.0 1.15 5.25) = 1.590% kept HA ILE 19 - QG2 THR 95 8.333% * 0.0867% (0.23 1.0 0.02 0.31) = 0.087% HA SER 69 - QG2 THR 95 8.333% * 0.0646% (0.17 1.0 0.02 0.02) = 0.065% HA THR 95 - QG2 THR 61 8.333% * 0.0619% (0.17 1.0 0.02 0.02) = 0.062% HA ILE 19 - QG2 THR 61 8.333% * 0.0548% (0.15 1.0 0.02 0.02) = 0.055% HA THR 95 - QG2 THR 79 8.333% * 0.0417% (0.11 1.0 0.02 0.02) = 0.042% HA SER 69 - QG2 THR 61 8.333% * 0.0409% (0.11 1.0 0.02 0.02) = 0.041% HA ILE 19 - QG2 THR 79 8.333% * 0.0369% (0.10 1.0 0.02 0.02) = 0.037% HA SER 69 - QG2 THR 79 8.333% * 0.0276% (0.07 1.0 0.02 0.02) = 0.028% HA ILE 19 - QG2 THR 96 8.333% * 0.0245% (0.07 1.0 0.02 4.60) = 0.024% HA SER 69 - QG2 THR 96 8.333% * 0.0182% (0.05 1.0 0.02 0.02) = 0.018% Peak 3828 (5.36, 1.38, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3829 (4.74, 1.10, 22.26 ppm): 7 chemical-shift based assignments, quality = 0.0379, support = 1.29, residual support = 2.74: T HD3 PRO 52 - QG2 THR 79 14.286% * 92.9296% (0.04 10.00 1.38 2.95) = 92.930% kept HA VAL 40 - QG2 THR 79 14.286% * 4.3673% (0.12 1.00 0.19 0.02) = 4.367% kept HA HIS+ 7 - QG2 THR 79 14.286% * 0.8201% (0.21 1.00 0.02 0.02) = 0.820% HA MET 118 - QG2 THR 79 14.286% * 0.5353% (0.14 1.00 0.02 0.02) = 0.535% HA PRO 31 - QG2 THR 79 14.286% * 0.5353% (0.14 1.00 0.02 0.02) = 0.535% HA HIS+ 5 - QG2 THR 79 14.286% * 0.5019% (0.13 1.00 0.02 0.02) = 0.502% HA2 GLY 30 - QG2 THR 79 14.286% * 0.3106% (0.08 1.00 0.02 0.02) = 0.311% Not enough quality. Peak unassigned. Peak 3830 (3.47, -0.11, 21.88 ppm): 8 chemical-shift based assignments, quality = 0.902, support = 0.767, residual support = 0.929: T HD3 PRO 52 - QD1 LEU 43 12.500% * 91.1860% (0.91 10.00 0.81 1.02) = 91.186% kept HD3 PRO 31 - QD1 LEU 43 12.500% * 3.7630% (0.96 1.00 0.32 0.02) = 3.763% kept HB3 PRO 31 - QD1 LEU 43 12.500% * 3.4911% (0.87 1.00 0.33 0.02) = 3.491% kept HA1 GLY 30 - QD1 LEU 43 12.500% * 1.0079% (0.19 1.00 0.43 0.02) = 1.008% kept HA1 GLY 71 - QD1 LEU 43 12.500% * 0.2388% (0.97 1.00 0.02 0.02) = 0.239% HA VAL 80 - QD1 LEU 43 12.500% * 0.1829% (0.74 1.00 0.02 0.02) = 0.183% HA VAL 62 - QD1 LEU 43 12.500% * 0.0666% (0.27 1.00 0.02 0.02) = 0.067% HA ILE 48 - QD1 LEU 43 12.500% * 0.0636% (0.26 1.00 0.02 0.02) = 0.064% Peak 3831 (2.59, -0.11, 21.88 ppm): 6 chemical-shift based assignments, quality = 0.759, support = 0.869, residual support = 1.78: T HD3 PRO 52 - QD1 LEU 43 16.667% * 79.6583% (0.75 10.00 0.81 1.02) = 79.658% kept HB2 PHE 34 - QD1 LEU 43 16.667% * 14.9130% (0.84 1.00 1.35 6.51) = 14.913% kept HA1 GLY 58 - QD1 LEU 43 16.667% * 3.4517% (0.96 1.00 0.28 0.02) = 3.452% kept HE2 LYS+ 20 - QD1 LEU 43 16.667% * 1.6813% (0.17 1.00 0.75 0.02) = 1.681% kept HB3 ASP- 36 - QD1 LEU 43 16.667% * 0.2453% (0.94 1.00 0.02 0.02) = 0.245% HB2 ASP- 25 - QD1 LEU 43 16.667% * 0.0504% (0.19 1.00 0.02 0.02) = 0.050% 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): 13 chemical-shift based assignments, quality = 0.906, support = 2.76, residual support = 8.47: HN VAL 94 - QG2 VAL 94 7.692% * 67.3765% (0.95 3.73 12.46) = 67.377% kept HN VAL 105 - QG2 VAL 94 7.692% * 18.8542% (0.95 1.05 0.39) = 18.854% kept HN GLU- 45 - QG2 VAL 94 7.692% * 6.4542% (0.85 0.40 0.02) = 6.454% kept HN LEU 67 - QG2 VAL 94 7.692% * 2.4892% (0.36 0.37 0.02) = 2.489% kept HN ALA 11 - QG2 VAL 94 7.692% * 1.9018% (0.90 0.11 0.02) = 1.902% kept HN ALA 33 - QG2 VAL 94 7.692% * 1.8916% (0.26 0.38 0.02) = 1.892% kept HN SER 49 - QG2 VAL 94 7.692% * 0.2335% (0.62 0.02 0.02) = 0.234% HN GLY 58 - QG2 VAL 94 7.692% * 0.1757% (0.46 0.02 0.02) = 0.176% HN LYS+ 117 - QG2 VAL 94 7.692% * 0.1757% (0.46 0.02 0.02) = 0.176% HN MET 118 - QG2 VAL 94 7.692% * 0.1484% (0.39 0.02 0.02) = 0.148% HN LYS+ 81 - QG2 VAL 94 7.692% * 0.1355% (0.36 0.02 0.02) = 0.135% HN GLU- 12 - QG2 VAL 94 7.692% * 0.1004% (0.26 0.02 0.02) = 0.100% HN ASN 119 - QG2 VAL 94 7.692% * 0.0632% (0.17 0.02 0.02) = 0.063% Peak 3834 (4.26, 0.70, 21.72 ppm): 38 chemical-shift based assignments, quality = 0.387, support = 1.77, residual support = 9.77: HD3 PRO 52 - QG2 VAL 94 2.632% * 24.6061% (0.27 3.68 20.40) = 24.606% kept HA PRO 52 - QG2 VAL 94 2.632% * 20.8865% (0.45 1.89 20.40) = 20.887% kept HA VAL 73 - QG2 VAL 94 2.632% * 15.1014% (0.37 1.65 1.03) = 15.101% kept HA LYS+ 108 - QG2 VAL 94 2.632% * 8.9575% (0.43 0.86 0.68) = 8.958% kept HA ARG+ 84 - QG2 VAL 94 2.632% * 7.6977% (0.53 0.60 0.02) = 7.698% kept HA GLU- 18 - QG2 VAL 94 2.632% * 6.9977% (0.65 0.44 0.02) = 6.998% kept HA SER 85 - QG2 VAL 94 2.632% * 6.6472% (0.45 0.60 0.54) = 6.647% kept HA VAL 65 - QG2 VAL 94 2.632% * 2.5458% (0.50 0.21 0.02) = 2.546% kept HD3 PRO 52 - QD1 LEU 9 2.632% * 1.2308% (0.02 2.21 18.97) = 1.231% kept HD3 PRO 59 - QD1 LEU 9 2.632% * 0.7973% (0.04 0.87 0.22) = 0.797% HA PRO 52 - QD1 LEU 9 2.632% * 0.6898% (0.04 0.75 18.97) = 0.690% HA PRO 59 - QD1 LEU 9 2.632% * 0.4265% (0.03 0.53 0.22) = 0.427% HA THR 106 - QG2 VAL 94 2.632% * 0.4106% (0.16 0.10 0.02) = 0.411% HA GLU- 75 - QD1 LEU 9 2.632% * 0.4075% (0.05 0.31 0.02) = 0.408% HA GLU- 75 - QG2 VAL 94 2.632% * 0.3194% (0.65 0.02 0.02) = 0.319% HA GLU- 56 - QG2 VAL 94 2.632% * 0.3110% (0.64 0.02 0.02) = 0.311% HA2 GLY 114 - QG2 VAL 94 2.632% * 0.2890% (0.59 0.02 0.02) = 0.289% HA HIS+ 4 - QG2 VAL 94 2.632% * 0.2581% (0.53 0.02 0.02) = 0.258% HA VAL 73 - QD1 LEU 9 2.632% * 0.2333% (0.03 0.31 0.02) = 0.233% HD3 PRO 59 - QG2 VAL 94 2.632% * 0.2214% (0.45 0.02 0.81) = 0.221% HA ALA 91 - QG2 VAL 94 2.632% * 0.2085% (0.43 0.02 0.02) = 0.208% HA PRO 59 - QG2 VAL 94 2.632% * 0.1955% (0.40 0.02 0.81) = 0.195% HA HIS+ 8 - QD1 LEU 9 2.632% * 0.1666% (0.01 0.50 2.02) = 0.167% HA HIS+ 8 - QG2 VAL 94 2.632% * 0.0804% (0.16 0.02 0.02) = 0.080% HA GLU- 54 - QG2 VAL 94 2.632% * 0.0564% (0.12 0.02 0.02) = 0.056% HA SER 49 - QG2 VAL 94 2.632% * 0.0497% (0.10 0.02 0.02) = 0.050% HA GLU- 18 - QD1 LEU 9 2.632% * 0.0265% (0.05 0.02 0.02) = 0.027% HA GLU- 56 - QD1 LEU 9 2.632% * 0.0258% (0.05 0.02 0.02) = 0.026% HA2 GLY 114 - QD1 LEU 9 2.632% * 0.0240% (0.05 0.02 0.02) = 0.024% HA ARG+ 84 - QD1 LEU 9 2.632% * 0.0214% (0.04 0.02 0.02) = 0.021% HA HIS+ 4 - QD1 LEU 9 2.632% * 0.0214% (0.04 0.02 0.02) = 0.021% HA VAL 65 - QD1 LEU 9 2.632% * 0.0205% (0.04 0.02 0.02) = 0.020% HA SER 85 - QD1 LEU 9 2.632% * 0.0184% (0.04 0.02 0.02) = 0.018% HA LYS+ 108 - QD1 LEU 9 2.632% * 0.0173% (0.04 0.02 0.02) = 0.017% HA ALA 91 - QD1 LEU 9 2.632% * 0.0173% (0.04 0.02 0.02) = 0.017% HA THR 106 - QD1 LEU 9 2.632% * 0.0067% (0.01 0.02 0.02) = 0.007% HA GLU- 54 - QD1 LEU 9 2.632% * 0.0047% (0.01 0.02 0.02) = 0.005% HA SER 49 - QD1 LEU 9 2.632% * 0.0041% (0.01 0.02 0.02) = 0.004% Peak 3835 (4.80, 0.92, 21.14 ppm): 14 chemical-shift based assignments, quality = 0.2, support = 1.12, residual support = 4.08: HD3 PRO 52 - QG2 VAL 105 7.143% * 26.2965% (0.08 2.91 15.14) = 26.297% kept HA MET 97 - QG2 VAL 87 7.143% * 15.6241% (0.27 0.55 0.02) = 15.624% kept HA ASN 15 - QG2 VAL 105 7.143% * 13.2036% (0.19 0.65 0.02) = 13.204% kept HA ASP- 115 - QG2 VAL 87 7.143% * 9.8109% (0.13 0.70 0.13) = 9.811% kept HD3 PRO 52 - QG2 VAL 87 7.143% * 7.3168% (0.08 0.84 1.00) = 7.317% kept HA GLU- 107 - QG2 VAL 105 7.143% * 7.0526% (0.51 0.13 0.02) = 7.053% kept HA GLU- 107 - QG2 VAL 87 7.143% * 7.0330% (0.49 0.13 0.02) = 7.033% kept HA ASN 15 - QG2 VAL 87 7.143% * 6.8922% (0.18 0.35 0.02) = 6.892% kept HA PRO 116 - QG2 VAL 87 7.143% * 3.9898% (0.20 0.19 0.02) = 3.990% kept HA LYS+ 113 - QG2 VAL 105 7.143% * 0.7412% (0.35 0.02 0.02) = 0.741% HA LYS+ 113 - QG2 VAL 87 7.143% * 0.7142% (0.34 0.02 0.02) = 0.714% HA MET 97 - QG2 VAL 105 7.143% * 0.5869% (0.28 0.02 0.02) = 0.587% HA PRO 116 - QG2 VAL 105 7.143% * 0.4466% (0.21 0.02 0.02) = 0.447% HA ASP- 115 - QG2 VAL 105 7.143% * 0.2915% (0.14 0.02 0.02) = 0.291% Peak 3836 (7.99, 1.42, 21.50 ppm): 5 chemical-shift based assignments, quality = 0.609, support = 1.18, residual support = 1.86: HE22 GLN 16 - QG2 THR 38 20.000% * 59.1560% (0.61 1.39 1.97) = 59.156% kept HN LEU 43 - QG2 THR 38 20.000% * 39.5498% (0.62 0.91 1.76) = 39.550% kept HN MET 126 - QG2 THR 38 20.000% * 0.7160% (0.52 0.02 0.02) = 0.716% HN LYS+ 111 - QG2 THR 38 20.000% * 0.2892% (0.21 0.02 0.02) = 0.289% HN SER 27 - QG2 THR 38 20.000% * 0.2892% (0.21 0.02 0.02) = 0.289% Peak 3837 (7.87, 1.42, 21.50 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 2.48, residual support = 8.0: HN THR 38 - QG2 THR 38 16.667% * 63.8539% (0.65 3.15 11.58) = 63.854% kept HE22 GLN 16 - QG2 THR 38 16.667% * 23.6566% (0.55 1.39 1.97) = 23.657% kept HE21 GLN 16 - QG2 THR 38 16.667% * 6.3052% (0.12 1.72 1.97) = 6.305% kept HN LYS+ 44 - QG2 THR 38 16.667% * 5.5923% (0.38 0.47 0.22) = 5.592% kept HN LEU 90 - QG2 THR 38 16.667% * 0.3206% (0.52 0.02 0.02) = 0.321% HD22 ASN 89 - QG2 THR 38 16.667% * 0.2714% (0.44 0.02 0.02) = 0.271% Peak 3838 (7.73, 1.42, 21.50 ppm): 7 chemical-shift based assignments, quality = 0.433, support = 1.39, residual support = 1.66: HN ALA 42 - QG2 THR 38 14.286% * 46.9081% (0.67 1.19 0.57) = 46.908% kept HE21 GLN 16 - QG2 THR 38 14.286% * 28.9195% (0.29 1.72 1.97) = 28.919% kept HN ALA 37 - QG2 THR 38 14.286% * 14.5846% (0.17 1.48 4.45) = 14.585% kept HE22 GLN 16 - QG2 THR 38 14.286% * 8.8770% (0.11 1.39 1.97) = 8.877% kept HN VAL 13 - QG2 THR 38 14.286% * 0.2697% (0.23 0.02 0.02) = 0.270% HN VAL 125 - QG2 THR 38 14.286% * 0.2440% (0.21 0.02 0.02) = 0.244% HN SER 124 - QG2 THR 38 14.286% * 0.1972% (0.17 0.02 0.02) = 0.197% Peak 3839 (8.36, 1.32, 21.76 ppm): 5 chemical-shift based assignments, quality = 0.828, support = 2.44, residual support = 10.7: O HN ALA 103 - QB ALA 103 20.000% * 99.2947% (0.83 10.0 2.46 10.81) = 99.295% kept HN GLY 71 - QB ALA 103 20.000% * 0.4949% (0.81 1.0 0.10 0.02) = 0.495% HN LYS+ 108 - QB ALA 103 20.000% * 0.1040% (0.87 1.0 0.02 0.02) = 0.104% HN GLU- 109 - QB ALA 103 20.000% * 0.0802% (0.67 1.0 0.02 0.02) = 0.080% HN GLU- 50 - QB ALA 103 20.000% * 0.0262% (0.22 1.0 0.02 0.02) = 0.026% Peak 3840 (8.24, 1.32, 21.76 ppm): 14 chemical-shift based assignments, quality = 0.601, support = 0.779, residual support = 0.369: HN LYS+ 81 - QB ALA 103 7.143% * 33.3918% (0.88 0.75 0.85) = 33.392% kept HN GLY 58 - QB ALA 103 7.143% * 20.7181% (0.86 0.47 0.02) = 20.718% kept HN VAL 105 - QB ALA 103 7.143% * 17.4156% (0.30 1.15 0.16) = 17.416% kept HN GLN 16 - QB ALA 103 7.143% * 13.9770% (0.22 1.26 0.36) = 13.977% kept HN GLU- 45 - QB ALA 103 7.143% * 6.2981% (0.15 0.81 0.02) = 6.298% kept HN MET 118 - QB ALA 103 7.143% * 3.9406% (0.88 0.09 0.02) = 3.941% kept HN LEU 67 - QB ALA 103 7.143% * 0.8904% (0.88 0.02 0.02) = 0.890% HN GLU- 12 - QB ALA 103 7.143% * 0.8728% (0.86 0.02 0.02) = 0.873% HN SER 49 - QB ALA 103 7.143% * 0.7986% (0.79 0.02 0.02) = 0.799% HN THR 106 - QB ALA 103 7.143% * 0.5401% (0.53 0.02 0.02) = 0.540% HN ASP- 115 - QB ALA 103 7.143% * 0.4685% (0.46 0.02 0.02) = 0.468% HN VAL 94 - QB ALA 103 7.143% * 0.3342% (0.33 0.02 0.02) = 0.334% HN ALA 11 - QB ALA 103 7.143% * 0.1982% (0.20 0.02 0.02) = 0.198% HN HIS+ 7 - QB ALA 103 7.143% * 0.1559% (0.15 0.02 0.02) = 0.156% Peak 3841 (8.23, 1.11, 21.74 ppm): 48 chemical-shift based assignments, quality = 0.403, support = 0.905, residual support = 1.3: HN LYS+ 81 - QG2 THR 79 2.083% * 34.1242% (0.48 1.66 0.29) = 34.124% kept HN VAL 94 - QG2 THR 95 2.083% * 16.2988% (0.24 1.56 6.01) = 16.299% kept HN LYS+ 81 - QG2 THR 61 2.083% * 10.5987% (0.79 0.31 0.02) = 10.599% kept HN VAL 94 - QG2 THR 96 2.083% * 5.9946% (0.56 0.25 3.57) = 5.995% kept HN LYS+ 81 - QG2 THR 95 2.083% * 4.1639% (0.31 0.32 0.02) = 4.164% kept HN GLY 58 - QG2 THR 61 2.083% * 3.7038% (0.86 0.10 0.02) = 3.704% kept HN LEU 67 - QG2 THR 95 2.083% * 2.5513% (0.31 0.19 0.02) = 2.551% kept HN LEU 67 - QG2 THR 96 2.083% * 2.3357% (0.71 0.08 0.02) = 2.336% kept HN ASP- 115 - QG2 THR 96 2.083% * 2.3102% (0.20 0.26 0.02) = 2.310% kept HN VAL 105 - QG2 THR 95 2.083% * 2.0576% (0.23 0.21 0.02) = 2.058% kept HN GLU- 45 - QG2 THR 61 2.083% * 1.2077% (0.37 0.08 0.02) = 1.208% kept HN GLU- 45 - QG2 THR 79 2.083% * 0.8333% (0.23 0.09 0.02) = 0.833% HN SER 49 - QG2 THR 61 2.083% * 0.7775% (0.91 0.02 0.02) = 0.777% HN SER 49 - QG2 THR 96 2.083% * 0.7002% (0.82 0.02 0.02) = 0.700% HN MET 118 - QG2 THR 61 2.083% * 0.6988% (0.82 0.02 0.02) = 0.699% HN LEU 67 - QG2 THR 61 2.083% * 0.6759% (0.79 0.02 0.02) = 0.676% HN GLY 58 - QG2 THR 96 2.083% * 0.6638% (0.77 0.02 0.02) = 0.664% HN MET 118 - QG2 THR 96 2.083% * 0.6293% (0.73 0.02 0.02) = 0.629% HN LYS+ 81 - QG2 THR 96 2.083% * 0.6087% (0.71 0.02 0.02) = 0.609% HN GLU- 12 - QG2 THR 61 2.083% * 0.5955% (0.69 0.02 0.02) = 0.595% HN GLU- 12 - QG2 THR 96 2.083% * 0.5363% (0.63 0.02 0.02) = 0.536% HN VAL 94 - QG2 THR 61 2.083% * 0.5352% (0.62 0.02 0.02) = 0.535% HN VAL 105 - QG2 THR 61 2.083% * 0.5041% (0.59 0.02 0.02) = 0.504% HN SER 49 - QG2 THR 79 2.083% * 0.4721% (0.55 0.02 0.02) = 0.472% HN VAL 105 - QG2 THR 96 2.083% * 0.4539% (0.53 0.02 0.02) = 0.454% HN GLY 58 - QG2 THR 79 2.083% * 0.4476% (0.52 0.02 0.02) = 0.448% HN MET 118 - QG2 THR 79 2.083% * 0.4244% (0.50 0.02 0.02) = 0.424% HN LEU 67 - QG2 THR 79 2.083% * 0.4105% (0.48 0.02 0.02) = 0.410% HN ALA 11 - QG2 THR 61 2.083% * 0.3793% (0.44 0.02 0.02) = 0.379% HN GLU- 12 - QG2 THR 79 2.083% * 0.3616% (0.42 0.02 0.02) = 0.362% HN ALA 11 - QG2 THR 96 2.083% * 0.3416% (0.40 0.02 0.02) = 0.342% HN VAL 94 - QG2 THR 79 2.083% * 0.3250% (0.38 0.02 0.02) = 0.325% HN VAL 105 - QG2 THR 79 2.083% * 0.3061% (0.36 0.02 0.02) = 0.306% HN SER 49 - QG2 THR 95 2.083% * 0.3034% (0.35 0.02 0.02) = 0.303% HN GLU- 45 - QG2 THR 96 2.083% * 0.2885% (0.34 0.02 0.02) = 0.288% HN GLY 58 - QG2 THR 95 2.083% * 0.2876% (0.34 0.02 0.02) = 0.288% HN MET 118 - QG2 THR 95 2.083% * 0.2727% (0.32 0.02 0.02) = 0.273% HN THR 106 - QG2 THR 61 2.083% * 0.2405% (0.28 0.02 0.02) = 0.240% HN GLU- 12 - QG2 THR 95 2.083% * 0.2324% (0.27 0.02 0.02) = 0.232% HN ALA 11 - QG2 THR 79 2.083% * 0.2303% (0.27 0.02 0.02) = 0.230% HN THR 106 - QG2 THR 96 2.083% * 0.2166% (0.25 0.02 0.02) = 0.217% HN ASP- 115 - QG2 THR 61 2.083% * 0.1943% (0.23 0.02 0.02) = 0.194% HN ALA 11 - QG2 THR 95 2.083% * 0.1480% (0.17 0.02 0.02) = 0.148% HN THR 106 - QG2 THR 79 2.083% * 0.1460% (0.17 0.02 0.02) = 0.146% HN GLU- 45 - QG2 THR 95 2.083% * 0.1250% (0.15 0.02 0.02) = 0.125% HN ASP- 115 - QG2 THR 79 2.083% * 0.1180% (0.14 0.02 0.02) = 0.118% HN THR 106 - QG2 THR 95 2.083% * 0.0939% (0.11 0.02 0.02) = 0.094% HN ASP- 115 - QG2 THR 95 2.083% * 0.0758% (0.09 0.02 0.02) = 0.076% Peak 3842 (7.83, 1.11, 21.74 ppm): 24 chemical-shift based assignments, quality = 0.578, support = 1.31, residual support = 0.689: HN LYS+ 63 - QG2 THR 61 4.167% * 41.6559% (0.91 1.44 0.48) = 41.656% kept HE22 GLN 16 - QG2 THR 61 4.167% * 19.4454% (0.54 1.14 0.56) = 19.445% kept HE22 GLN 16 - QG2 THR 79 4.167% * 11.8643% (0.33 1.14 1.55) = 11.864% kept HE21 GLN 16 - QG2 THR 79 4.167% * 9.4555% (0.13 2.27 1.55) = 9.456% kept HE21 GLN 16 - QG2 THR 61 4.167% * 9.0722% (0.22 1.32 0.56) = 9.072% kept HE22 GLN 16 - QG2 THR 96 4.167% * 5.3108% (0.48 0.35 0.02) = 5.311% kept HN LYS+ 63 - QG2 THR 96 4.167% * 0.5203% (0.82 0.02 0.02) = 0.520% HN LYS+ 63 - QG2 THR 79 4.167% * 0.3509% (0.55 0.02 0.02) = 0.351% HN LYS+ 55 - QG2 THR 61 4.167% * 0.3047% (0.48 0.02 0.02) = 0.305% HE21 GLN 16 - QG2 THR 95 4.167% * 0.2920% (0.08 0.11 0.02) = 0.292% HN LYS+ 55 - QG2 THR 96 4.167% * 0.2744% (0.43 0.02 0.02) = 0.274% HN LYS+ 63 - QG2 THR 95 4.167% * 0.2255% (0.35 0.02 0.02) = 0.225% HN LYS+ 55 - QG2 THR 79 4.167% * 0.1850% (0.29 0.02 0.02) = 0.185% HE22 GLN 16 - QG2 THR 95 4.167% * 0.1333% (0.21 0.02 0.02) = 0.133% HN ALA 93 - QG2 THR 61 4.167% * 0.1289% (0.20 0.02 0.02) = 0.129% HE21 GLN 16 - QG2 THR 96 4.167% * 0.1234% (0.19 0.02 0.02) = 0.123% HN LYS+ 55 - QG2 THR 95 4.167% * 0.1189% (0.19 0.02 0.02) = 0.119% HN ALA 93 - QG2 THR 96 4.167% * 0.1161% (0.18 0.02 0.02) = 0.116% HD22 ASN 89 - QG2 THR 61 4.167% * 0.1014% (0.16 0.02 0.02) = 0.101% HD22 ASN 89 - QG2 THR 96 4.167% * 0.0913% (0.14 0.02 0.02) = 0.091% HN ALA 93 - QG2 THR 79 4.167% * 0.0783% (0.12 0.02 0.02) = 0.078% HD22 ASN 89 - QG2 THR 79 4.167% * 0.0616% (0.10 0.02 0.02) = 0.062% HN ALA 93 - QG2 THR 95 4.167% * 0.0503% (0.08 0.02 0.02) = 0.050% HD22 ASN 89 - QG2 THR 95 4.167% * 0.0396% (0.06 0.02 0.02) = 0.040% Peak 3843 (8.33, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3844 (-0.03, -0.02, 22.27 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (0.03) kept Peak 3845 (-0.11, 1.42, 21.48 ppm): 1 chemical-shift based assignment, quality = 0.708, support = 0.837, residual support = 1.76: T QD1 LEU 43 - QG2 THR 38 100.000% *100.0000% (0.71 10.00 0.84 1.76) = 100.000% kept Peak 3846 (2.23, 1.32, 21.79 ppm): 14 chemical-shift based assignments, quality = 0.546, support = 2.68, residual support = 17.8: HD3 PRO 52 - QB ALA 103 7.143% * 54.7347% (0.45 4.29 22.09) = 54.735% kept HB3 PRO 52 - QB ALA 103 7.143% * 25.6123% (0.88 1.02 22.09) = 25.612% kept HG2 GLU- 56 - QB ALA 103 7.143% * 5.0208% (0.54 0.33 0.11) = 5.021% kept HA1 GLY 58 - QB ALA 103 7.143% * 4.4349% (0.33 0.47 0.02) = 4.435% kept HB VAL 80 - QB ALA 103 7.143% * 3.8395% (0.22 0.61 0.02) = 3.840% kept HG3 MET 118 - QB ALA 103 7.143% * 1.9437% (0.88 0.08 0.02) = 1.944% kept HG3 GLU- 54 - QB ALA 103 7.143% * 1.9098% (0.30 0.22 0.02) = 1.910% kept HG3 GLU- 107 - QB ALA 103 7.143% * 0.4508% (0.79 0.02 0.02) = 0.451% HG3 GLU- 75 - QB ALA 103 7.143% * 0.4508% (0.79 0.02 0.02) = 0.451% HB2 GLU- 50 - QB ALA 103 7.143% * 0.4360% (0.77 0.02 0.02) = 0.436% HG3 GLU- 109 - QB ALA 103 7.143% * 0.3842% (0.68 0.02 0.02) = 0.384% HG3 MET 126 - QB ALA 103 7.143% * 0.3453% (0.61 0.02 0.02) = 0.345% HG3 GLU- 10 - QB ALA 103 7.143% * 0.3252% (0.57 0.02 0.02) = 0.325% HB2 LYS+ 113 - QB ALA 103 7.143% * 0.1119% (0.20 0.02 0.02) = 0.112% Peak 3847 (1.67, 1.08, 21.47 ppm): 36 chemical-shift based assignments, quality = 0.0876, support = 1.17, residual support = 4.19: T HB3 MET 97 - QG2 THR 95 2.778% * 24.2171% (0.11 10.00 0.69 0.02) = 24.217% kept T HG2 LYS+ 66 - QG2 THR 95 2.778% * 24.1299% (0.18 10.00 0.42 0.14) = 24.130% kept T HD3 PRO 52 - QG2 THR 95 2.778% * 21.0290% (0.03 10.00 2.52 12.75) = 21.029% kept T HD3 PRO 52 - QG2 THR 61 2.778% * 13.2798% (0.02 10.00 1.96 9.87) = 13.280% kept T HB3 MET 97 - QG2 THR 96 2.778% * 8.1745% (0.03 10.00 0.77 1.23) = 8.174% kept T HD3 PRO 52 - QG2 THR 96 2.778% * 3.4199% (0.01 10.00 1.08 1.62) = 3.420% kept HD3 LYS+ 66 - QG2 THR 95 2.778% * 2.9275% (0.18 1.00 0.50 0.14) = 2.928% kept T HG2 LYS+ 66 - QG2 THR 61 2.778% * 0.7373% (0.11 10.00 0.02 0.29) = 0.737% T HB3 MET 97 - QG2 THR 61 2.778% * 0.4562% (0.07 10.00 0.02 0.02) = 0.456% HG2 LYS+ 66 - QG2 THR 96 2.778% * 0.1723% (0.05 1.00 0.10 0.02) = 0.172% HB3 MET 126 - QG2 THR 95 2.778% * 0.1143% (0.18 1.00 0.02 0.02) = 0.114% HB2 GLU- 18 - QG2 THR 95 2.778% * 0.1011% (0.16 1.00 0.02 0.02) = 0.101% HB3 GLU- 18 - QG2 THR 95 2.778% * 0.0974% (0.15 1.00 0.02 0.02) = 0.097% HB2 HIS+ 8 - QG2 THR 95 2.778% * 0.0974% (0.15 1.00 0.02 0.02) = 0.097% HG3 ARG+ 84 - QG2 THR 95 2.778% * 0.0974% (0.15 1.00 0.02 0.02) = 0.097% HD3 LYS+ 66 - QG2 THR 61 2.778% * 0.0751% (0.12 1.00 0.02 0.29) = 0.075% HB3 MET 126 - QG2 THR 61 2.778% * 0.0737% (0.11 1.00 0.02 0.02) = 0.074% HB2 GLU- 18 - QG2 THR 61 2.778% * 0.0652% (0.10 1.00 0.02 0.02) = 0.065% HB3 GLU- 18 - QG2 THR 61 2.778% * 0.0628% (0.10 1.00 0.02 0.02) = 0.063% HB2 HIS+ 8 - QG2 THR 61 2.778% * 0.0628% (0.10 1.00 0.02 0.02) = 0.063% HG3 ARG+ 84 - QG2 THR 61 2.778% * 0.0628% (0.10 1.00 0.02 0.02) = 0.063% HB VAL 99 - QG2 THR 95 2.778% * 0.0613% (0.10 1.00 0.02 0.02) = 0.061% HD3 LYS+ 55 - QG2 THR 95 2.778% * 0.0613% (0.10 1.00 0.02 0.02) = 0.061% HB3 ARG+ 22 - QG2 THR 95 2.778% * 0.0613% (0.10 1.00 0.02 0.02) = 0.061% HB VAL 99 - QG2 THR 61 2.778% * 0.0396% (0.06 1.00 0.02 0.02) = 0.040% HD3 LYS+ 55 - QG2 THR 61 2.778% * 0.0396% (0.06 1.00 0.02 0.02) = 0.040% HB3 ARG+ 22 - QG2 THR 61 2.778% * 0.0396% (0.06 1.00 0.02 0.02) = 0.040% HD3 LYS+ 66 - QG2 THR 96 2.778% * 0.0351% (0.05 1.00 0.02 0.02) = 0.035% HB3 MET 126 - QG2 THR 96 2.778% * 0.0345% (0.05 1.00 0.02 0.02) = 0.034% HB2 GLU- 18 - QG2 THR 96 2.778% * 0.0305% (0.05 1.00 0.02 0.18) = 0.031% HB3 GLU- 18 - QG2 THR 96 2.778% * 0.0294% (0.05 1.00 0.02 0.18) = 0.029% HB2 HIS+ 8 - QG2 THR 96 2.778% * 0.0294% (0.05 1.00 0.02 0.02) = 0.029% HG3 ARG+ 84 - QG2 THR 96 2.778% * 0.0294% (0.05 1.00 0.02 0.02) = 0.029% HD3 LYS+ 55 - QG2 THR 96 2.778% * 0.0185% (0.03 1.00 0.02 0.02) = 0.019% HB VAL 99 - QG2 THR 96 2.778% * 0.0185% (0.03 1.00 0.02 0.02) = 0.019% HB3 ARG+ 22 - QG2 THR 96 2.778% * 0.0185% (0.03 1.00 0.02 0.02) = 0.019% Peak 3848 (1.83, 0.82, 21.38 ppm): 11 chemical-shift based assignments, quality = 0.367, support = 2.12, residual support = 7.49: T HB3 LYS+ 72 - QG1 VAL 94 9.091% * 39.8357% (0.34 10.00 1.42 1.73) = 39.836% kept T HD3 PRO 52 - QG1 VAL 94 9.091% * 32.2957% (0.19 10.00 3.86 20.40) = 32.296% kept HB2 PRO 59 - QG1 VAL 94 9.091% * 9.3493% (0.76 1.00 1.49 0.81) = 9.349% kept HB3 PRO 59 - QG1 VAL 94 9.091% * 6.5517% (0.72 1.00 1.10 0.81) = 6.552% kept HB VAL 73 - QG1 VAL 94 9.091% * 4.8843% (0.63 1.00 0.93 1.03) = 4.884% kept HB2 PRO 104 - QG1 VAL 94 9.091% * 3.6491% (0.31 1.00 1.41 0.89) = 3.649% kept HB2 LYS+ 66 - QG1 VAL 94 9.091% * 1.4688% (0.63 1.00 0.28 0.12) = 1.469% kept HD3 LYS+ 117 - QG1 VAL 94 9.091% * 0.7257% (0.55 1.00 0.16 0.02) = 0.726% HG3 PRO 112 - QG1 VAL 94 9.091% * 0.7094% (0.72 1.00 0.12 0.02) = 0.709% HB2 GLU- 109 - QG1 VAL 94 9.091% * 0.2747% (0.31 1.00 0.11 0.02) = 0.275% HD3 LYS+ 72 - QG1 VAL 94 9.091% * 0.2556% (0.40 1.00 0.08 1.73) = 0.256% Peak 3849 (1.99, 0.82, 21.38 ppm): 11 chemical-shift based assignments, quality = 0.313, support = 2.65, residual support = 13.1: T HD3 PRO 52 - QG1 VAL 94 9.091% * 63.1610% (0.26 10.00 3.86 20.40) = 63.161% kept T HB VAL 105 - QG1 VAL 94 9.091% * 25.4623% (0.40 10.00 0.53 0.39) = 25.462% kept HG3 PRO 104 - QG1 VAL 94 9.091% * 4.8251% (0.37 1.00 1.09 0.89) = 4.825% kept HB2 LYS+ 108 - QG1 VAL 94 9.091% * 3.4774% (0.72 1.00 0.41 0.68) = 3.477% kept HG2 PRO 116 - QG1 VAL 94 9.091% * 1.3862% (0.19 1.00 0.61 0.02) = 1.386% kept HB3 PRO 112 - QG1 VAL 94 9.091% * 0.7637% (0.17 1.00 0.38 0.02) = 0.764% HB2 PRO 112 - QG1 VAL 94 9.091% * 0.6007% (0.13 1.00 0.38 0.02) = 0.601% HG2 PRO 86 - QG1 VAL 94 9.091% * 0.1174% (0.49 1.00 0.02 0.02) = 0.117% HB2 HIS+ 14 - QG1 VAL 94 9.091% * 0.1027% (0.43 1.00 0.02 0.02) = 0.103% HG2 GLU- 64 - QG1 VAL 94 9.091% * 0.0681% (0.28 1.00 0.02 0.02) = 0.068% HB3 GLU- 75 - QG1 VAL 94 9.091% * 0.0354% (0.15 1.00 0.02 0.02) = 0.035% Peak 3850 (4.01, 0.82, 21.38 ppm): 8 chemical-shift based assignments, quality = 0.447, support = 3.66, residual support = 19.3: T HD3 PRO 52 - QG1 VAL 94 12.500% * 93.9781% (0.45 10.00 3.86 20.40) = 93.978% kept HB THR 95 - QG1 VAL 94 12.500% * 2.4784% (0.23 1.00 1.02 6.01) = 2.478% kept HA LYS+ 44 - QG1 VAL 94 12.500% * 2.4746% (0.74 1.00 0.32 0.02) = 2.475% kept HA1 GLY 92 - QG1 VAL 94 12.500% * 0.5777% (0.23 1.00 0.24 0.02) = 0.578% HB3 SER 77 - QG1 VAL 94 12.500% * 0.1352% (0.65 1.00 0.02 0.02) = 0.135% HB THR 38 - QG1 VAL 94 12.500% * 0.1206% (0.58 1.00 0.02 0.02) = 0.121% HB THR 39 - QG1 VAL 94 12.500% * 0.1206% (0.58 1.00 0.02 0.02) = 0.121% HB3 HIS+ 5 - QG1 VAL 94 12.500% * 0.1146% (0.55 1.00 0.02 0.02) = 0.115% Peak 3851 (3.89, 0.92, 21.03 ppm): 24 chemical-shift based assignments, quality = 0.35, support = 1.93, residual support = 8.4: T HD3 PRO 52 - QG2 VAL 105 4.167% * 41.8063% (0.41 1.0 10.00 2.91 15.14) = 41.806% kept T HD3 PRO 52 - QG2 VAL 87 4.167% * 20.5825% (0.49 1.0 10.00 0.84 1.00) = 20.582% kept T HB3 SER 88 - QG2 VAL 87 4.167% * 14.1536% (0.14 1.0 10.00 2.00 4.31) = 14.154% kept O HA VAL 87 - QG2 VAL 87 4.167% * 14.0556% (0.18 10.0 1.00 1.58 8.05) = 14.056% kept HD2 PRO 86 - QG2 VAL 87 4.167% * 2.7180% (0.67 1.0 1.00 0.80 4.47) = 2.718% kept HD2 PRO 116 - QG2 VAL 87 4.167% * 2.1503% (0.64 1.0 1.00 0.67 0.02) = 2.150% kept HD2 PRO 116 - QG2 VAL 105 4.167% * 0.7132% (0.54 1.0 1.00 0.26 0.02) = 0.713% T HA VAL 125 - QG2 VAL 87 4.167% * 0.5974% (0.59 1.0 10.00 0.02 0.02) = 0.597% T HA LYS+ 44 - QG2 VAL 87 4.167% * 0.5379% (0.53 1.0 10.00 0.02 0.02) = 0.538% T HA VAL 125 - QG2 VAL 105 4.167% * 0.5099% (0.51 1.0 10.00 0.02 0.02) = 0.510% T HA LYS+ 44 - QG2 VAL 105 4.167% * 0.4592% (0.46 1.0 10.00 0.02 0.02) = 0.459% T HB2 SER 77 - QG2 VAL 87 4.167% * 0.2940% (0.29 1.0 10.00 0.02 0.02) = 0.294% T HB2 SER 77 - QG2 VAL 105 4.167% * 0.2510% (0.25 1.0 10.00 0.02 0.02) = 0.251% T HA ILE 48 - QG2 VAL 87 4.167% * 0.2464% (0.24 1.0 10.00 0.02 0.02) = 0.246% T HB3 SER 77 - QG2 VAL 87 4.167% * 0.2159% (0.21 1.0 10.00 0.02 0.02) = 0.216% T HA ILE 48 - QG2 VAL 105 4.167% * 0.2103% (0.21 1.0 10.00 0.02 0.02) = 0.210% T HB3 SER 77 - QG2 VAL 105 4.167% * 0.1843% (0.18 1.0 10.00 0.02 0.02) = 0.184% T HB3 SER 88 - QG2 VAL 105 4.167% * 0.1208% (0.12 1.0 10.00 0.02 0.02) = 0.121% HD2 PRO 86 - QG2 VAL 105 4.167% * 0.0578% (0.57 1.0 1.00 0.02 0.02) = 0.058% HB2 SER 85 - QG2 VAL 87 4.167% * 0.0405% (0.40 1.0 1.00 0.02 0.02) = 0.040% HB2 SER 85 - QG2 VAL 105 4.167% * 0.0346% (0.34 1.0 1.00 0.02 0.02) = 0.035% HA THR 96 - QG2 VAL 87 4.167% * 0.0244% (0.24 1.0 1.00 0.02 0.02) = 0.024% HA THR 96 - QG2 VAL 105 4.167% * 0.0208% (0.21 1.0 1.00 0.02 0.02) = 0.021% HA VAL 87 - QG2 VAL 105 4.167% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 3852 (1.86, 0.68, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.652, support = 2.11, residual support = 5.89: T HB3 LYS+ 72 - QG2 VAL 94 10.000% * 67.9322% (0.81 10.00 1.74 1.73) = 67.932% kept T HD3 PRO 52 - QG2 VAL 94 10.000% * 22.8362% (0.24 10.00 3.68 20.40) = 22.836% kept HB2 PRO 104 - QG2 VAL 94 10.000% * 5.0050% (0.83 1.00 1.25 0.89) = 5.005% kept HB3 ARG+ 84 - QG2 VAL 94 10.000% * 1.4610% (0.36 1.00 0.84 0.02) = 1.461% kept HB3 PRO 59 - QG2 VAL 94 10.000% * 1.1740% (0.36 1.00 0.68 0.81) = 1.174% kept HB2 LYS+ 66 - QG2 VAL 94 10.000% * 0.8921% (0.49 1.00 0.37 0.12) = 0.892% HB2 PRO 59 - QG2 VAL 94 10.000% * 0.6193% (0.22 1.00 0.59 0.81) = 0.619% HG3 PRO 112 - QG2 VAL 94 10.000% * 0.0347% (0.36 1.00 0.02 0.02) = 0.035% HG3 LYS+ 120 - QG2 VAL 94 10.000% * 0.0288% (0.30 1.00 0.02 0.02) = 0.029% HB2 GLU- 10 - QG2 VAL 94 10.000% * 0.0167% (0.17 1.00 0.02 0.02) = 0.017% Peak 3853 (1.36, 0.68, 21.81 ppm): 11 chemical-shift based assignments, quality = 0.633, support = 1.66, residual support = 3.25: HG3 LYS+ 20 - QG2 VAL 94 9.091% * 24.1878% (0.70 2.03 5.49) = 24.188% kept HB3 LYS+ 20 - QG2 VAL 94 9.091% * 20.8873% (0.56 2.17 5.49) = 20.887% kept HG13 ILE 19 - QG2 VAL 94 9.091% * 16.7544% (0.86 1.15 0.15) = 16.754% kept HB2 LYS+ 20 - QG2 VAL 94 9.091% * 13.2444% (0.30 2.61 5.49) = 13.244% kept QB ALA 91 - QG2 VAL 94 9.091% * 11.3579% (0.86 0.78 0.02) = 11.358% kept HG LEU 74 - QG2 VAL 94 9.091% * 8.0785% (0.47 1.00 0.28) = 8.078% kept HB2 LEU 17 - QG2 VAL 94 9.091% * 2.2095% (0.46 0.28 0.02) = 2.210% kept QG2 THR 39 - QG2 VAL 94 9.091% * 1.6899% (0.36 0.28 0.02) = 1.690% kept HG3 ARG+ 22 - QG2 VAL 94 9.091% * 1.3771% (0.87 0.09 0.02) = 1.377% kept HB2 LYS+ 120 - QG2 VAL 94 9.091% * 0.1117% (0.33 0.02 0.02) = 0.112% QB ALA 11 - QG2 VAL 94 9.091% * 0.1015% (0.30 0.02 0.02) = 0.102% Peak 3854 (1.98, 0.68, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.407, support = 2.97, residual support = 14.8: T HD3 PRO 52 - QG2 VAL 94 8.333% * 71.7982% (0.30 10.00 3.68 20.40) = 71.798% kept HB2 LYS+ 108 - QG2 VAL 94 8.333% * 14.8610% (0.87 1.00 1.43 0.68) = 14.861% kept HG3 PRO 104 - QG2 VAL 94 8.333% * 7.6820% (0.63 1.00 1.01 0.89) = 7.682% kept HB VAL 105 - QG2 VAL 94 8.333% * 3.3413% (0.27 1.00 1.04 0.39) = 3.341% kept HG2 PRO 86 - QG2 VAL 94 8.333% * 1.1023% (0.36 1.00 0.26 0.02) = 1.102% kept HB3 GLU- 109 - QG2 VAL 94 8.333% * 0.9542% (0.22 1.00 0.37 0.02) = 0.954% HB2 HIS+ 14 - QG2 VAL 94 8.333% * 0.0711% (0.30 1.00 0.02 0.02) = 0.071% HB VAL 122 - QG2 VAL 94 8.333% * 0.0464% (0.19 1.00 0.02 0.02) = 0.046% HG2 GLU- 64 - QG2 VAL 94 8.333% * 0.0413% (0.17 1.00 0.02 0.02) = 0.041% HB VAL 13 - QG2 VAL 94 8.333% * 0.0365% (0.15 1.00 0.02 0.02) = 0.037% HB3 GLU- 75 - QG2 VAL 94 8.333% * 0.0335% (0.14 1.00 0.02 0.02) = 0.033% HG3 PRO 116 - QG2 VAL 94 8.333% * 0.0322% (0.13 1.00 0.02 0.02) = 0.032% Peak 3855 (1.45, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3856 (8.18, 0.73, 22.10 ppm): 14 chemical-shift based assignments, quality = 0.594, support = 0.823, residual support = 0.638: HN SER 41 - QD1 LEU 9 7.143% * 40.0177% (0.43 1.27 1.14) = 40.018% kept HN ALA 33 - QD1 LEU 9 7.143% * 36.9922% (0.67 0.75 0.49) = 36.992% kept HN LYS+ 120 - QD1 LEU 9 7.143% * 11.0436% (0.86 0.17 0.02) = 11.044% kept HN ASN 119 - QD1 LEU 9 7.143% * 9.8733% (0.79 0.17 0.02) = 9.873% kept HN LYS+ 117 - QD1 LEU 9 7.143% * 0.6791% (0.46 0.02 0.02) = 0.679% HN ALA 33 - QG2 VAL 94 7.143% * 0.6643% (0.02 0.38 0.02) = 0.664% HN GLU- 45 - QD1 LEU 9 7.143% * 0.2261% (0.15 0.02 0.02) = 0.226% HN ALA 11 - QD1 LEU 9 7.143% * 0.1747% (0.12 0.02 0.02) = 0.175% HN GLU- 45 - QG2 VAL 94 7.143% * 0.1610% (0.01 0.40 0.02) = 0.161% HN LYS+ 120 - QG2 VAL 94 7.143% * 0.0452% (0.03 0.02 0.02) = 0.045% HN ASN 119 - QG2 VAL 94 7.143% * 0.0414% (0.03 0.02 0.02) = 0.041% HN ALA 11 - QG2 VAL 94 7.143% * 0.0348% (0.00 0.11 0.02) = 0.035% HN LYS+ 117 - QG2 VAL 94 7.143% * 0.0243% (0.02 0.02 0.02) = 0.024% HN SER 41 - QG2 VAL 94 7.143% * 0.0224% (0.02 0.02 0.02) = 0.022% Peak 3857 (8.73, 0.73, 22.10 ppm): 8 chemical-shift based assignments, quality = 0.479, support = 1.41, residual support = 1.4: HN VAL 40 - QD1 LEU 9 12.500% * 64.2926% (0.39 2.02 2.14) = 64.293% kept HN GLU- 56 - QD1 LEU 9 12.500% * 16.3533% (0.74 0.28 0.02) = 16.353% kept HN ILE 101 - QD1 LEU 9 12.500% * 13.9997% (0.71 0.25 0.02) = 14.000% kept HN VAL 62 - QD1 LEU 9 12.500% * 5.2420% (0.12 0.55 0.42) = 5.242% kept HN GLU- 56 - QG2 VAL 94 12.500% * 0.0423% (0.03 0.02 0.02) = 0.042% HN ILE 101 - QG2 VAL 94 12.500% * 0.0405% (0.03 0.02 0.02) = 0.041% HN VAL 40 - QG2 VAL 94 12.500% * 0.0227% (0.01 0.02 0.02) = 0.023% HN VAL 62 - QG2 VAL 94 12.500% * 0.0069% (0.00 0.02 0.02) = 0.007% Peak 3858 (4.27, 0.68, 21.70 ppm): 17 chemical-shift based assignments, quality = 0.687, support = 1.81, residual support = 10.7: HA PRO 52 - QG2 VAL 94 5.882% * 27.9519% (0.92 1.89 20.40) = 27.952% kept HD3 PRO 52 - QG2 VAL 94 5.882% * 23.0972% (0.39 3.68 20.40) = 23.097% kept HA VAL 73 - QG2 VAL 94 5.882% * 15.7604% (0.59 1.65 1.03) = 15.760% kept HA ARG+ 84 - QG2 VAL 94 5.882% * 9.1367% (0.95 0.60 0.02) = 9.137% kept HA SER 85 - QG2 VAL 94 5.882% * 8.8958% (0.92 0.60 0.54) = 8.896% kept HA GLU- 18 - QG2 VAL 94 5.882% * 5.1396% (0.73 0.44 0.02) = 5.140% kept HA LYS+ 108 - QG2 VAL 94 5.882% * 4.0709% (0.29 0.86 0.68) = 4.071% kept HA VAL 65 - QG2 VAL 94 5.882% * 3.1450% (0.94 0.21 0.02) = 3.145% kept HA THR 106 - QG2 VAL 94 5.882% * 0.8879% (0.54 0.10 0.02) = 0.888% HA LEU 90 - QG2 VAL 94 5.882% * 0.4449% (0.36 0.08 0.02) = 0.445% HD3 PRO 59 - QG2 VAL 94 5.882% * 0.2963% (0.92 0.02 0.81) = 0.296% HA ALA 91 - QG2 VAL 94 5.882% * 0.2904% (0.90 0.02 0.02) = 0.290% HA GLU- 75 - QG2 VAL 94 5.882% * 0.2753% (0.85 0.02 0.02) = 0.275% HA GLU- 56 - QG2 VAL 94 5.882% * 0.2109% (0.65 0.02 0.02) = 0.211% HA2 GLY 114 - QG2 VAL 94 5.882% * 0.1738% (0.54 0.02 0.02) = 0.174% HA HIS+ 4 - QG2 VAL 94 5.882% * 0.1376% (0.43 0.02 0.02) = 0.138% HA PRO 59 - QG2 VAL 94 5.882% * 0.0854% (0.26 0.02 0.81) = 0.085% Peak 3859 (2.75, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3860 (2.95, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 7 chemical-shift based assignments, quality = 0.566, support = 0.756, residual support = 0.509: HN LYS+ 117 - QG2 THR 39 14.286% * 44.3233% (0.60 0.75 0.51) = 44.323% kept HN SER 41 - QG2 THR 39 14.286% * 40.5250% (0.41 1.01 0.69) = 40.525% kept HN LYS+ 120 - QG2 THR 39 14.286% * 10.9055% (0.94 0.12 0.02) = 10.906% kept HN ASN 119 - QG2 THR 39 14.286% * 1.8434% (0.94 0.02 0.02) = 1.843% kept HN ALA 33 - QG2 THR 39 14.286% * 1.6277% (0.83 0.02 0.02) = 1.628% kept HN GLU- 45 - QG2 THR 39 14.286% * 0.4339% (0.22 0.02 0.02) = 0.434% HN ALA 11 - QG2 THR 39 14.286% * 0.3413% (0.17 0.02 0.02) = 0.341% Peak 3863 (8.08, -0.03, 22.30 ppm): 8 chemical-shift based assignments, quality = 0.259, support = 1.64, residual support = 5.6: HN CYS 121 - QD1 LEU 74 12.500% * 39.5223% (0.36 1.33 3.75) = 39.522% kept HN VAL 122 - QD1 LEU 74 12.500% * 32.5575% (0.22 1.79 2.84) = 32.558% kept HE22 GLN 16 - QD1 LEU 74 12.500% * 26.4208% (0.16 1.99 12.10) = 26.421% kept HN LYS+ 110 - QD1 LEU 74 12.500% * 0.5968% (0.37 0.02 0.02) = 0.597% HN HIS+ 5 - QD1 LEU 74 12.500% * 0.4996% (0.31 0.02 0.02) = 0.500% HN ASN 15 - QD1 LEU 74 12.500% * 0.1663% (0.10 0.02 0.02) = 0.166% HN GLY 2 - QD1 LEU 74 12.500% * 0.1184% (0.07 0.02 0.02) = 0.118% HN HIS+ 3 - QD1 LEU 74 12.500% * 0.1184% (0.07 0.02 0.02) = 0.118% Peak 3864 (6.74, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.355, support = 2.03, residual support = 9.96: QE TYR 83 - QD1 LEU 74 50.000% * 86.5198% (0.36 2.29 11.40) = 86.520% kept HZ3 TRP 51 - QD1 LEU 74 50.000% * 13.4802% (0.33 0.39 0.78) = 13.480% kept Peak 3865 (4.97, -0.03, 22.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3866 (1.16, 0.11, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3867 (2.65, 0.73, 22.13 ppm): 5 chemical-shift based assignments, quality = 0.782, support = 1.7, residual support = 12.9: HD3 PRO 52 - QD1 LEU 9 20.000% * 67.9742% (0.75 2.21 18.97) = 67.974% kept HA1 GLY 58 - QD1 LEU 9 20.000% * 26.9677% (0.92 0.72 0.02) = 26.968% kept HE2 LYS+ 120 - QD1 LEU 9 20.000% * 4.3980% (0.63 0.17 0.02) = 4.398% kept HB3 ASP- 82 - QD1 LEU 9 20.000% * 0.4272% (0.52 0.02 0.02) = 0.427% HB2 HIS+ 6 - QD1 LEU 9 20.000% * 0.2329% (0.28 0.02 0.02) = 0.233% Peak 3868 (3.92, 0.73, 22.13 ppm): 11 chemical-shift based assignments, quality = 0.705, support = 1.63, residual support = 10.9: T HD3 PRO 52 - QD1 LEU 9 9.091% * 55.7021% (0.61 10.00 2.21 18.97) = 55.702% kept T HB THR 96 - QD1 LEU 9 9.091% * 38.4626% (0.87 10.00 0.97 0.68) = 38.463% kept HA LEU 74 - QD1 LEU 9 9.091% * 2.6842% (0.82 1.00 0.71 1.06) = 2.684% kept HA THR 96 - QD1 LEU 9 9.091% * 1.4466% (0.77 1.00 0.41 0.68) = 1.447% kept T HA LYS+ 44 - QD1 LEU 9 9.091% * 0.7374% (0.80 10.00 0.02 0.02) = 0.737% HB3 CYS 121 - QD1 LEU 9 9.091% * 0.5746% (0.73 1.00 0.17 0.02) = 0.575% T HA ILE 48 - QD1 LEU 9 9.091% * 0.2031% (0.22 10.00 0.02 0.02) = 0.203% HB2 SER 77 - QD1 LEU 9 9.091% * 0.0643% (0.70 1.00 0.02 0.02) = 0.064% HA VAL 122 - QD1 LEU 9 9.091% * 0.0578% (0.63 1.00 0.02 0.02) = 0.058% HB3 SER 77 - QD1 LEU 9 9.091% * 0.0506% (0.55 1.00 0.02 0.02) = 0.051% HA1 GLY 114 - QD1 LEU 9 9.091% * 0.0167% (0.18 1.00 0.02 0.02) = 0.017% Peak 3869 (1.15, 0.73, 22.13 ppm): 8 chemical-shift based assignments, quality = 0.674, support = 0.587, residual support = 0.605: HG3 PRO 59 - QD1 LEU 9 12.500% * 32.9845% (0.80 0.71 0.22) = 32.985% kept HG LEU 74 - QD1 LEU 9 12.500% * 32.4685% (0.91 0.61 1.06) = 32.468% kept HB2 LEU 74 - QD1 LEU 9 12.500% * 13.6239% (0.38 0.62 1.06) = 13.624% kept QB ALA 33 - QD1 LEU 9 12.500% * 8.3630% (0.31 0.46 0.49) = 8.363% kept HG3 LYS+ 32 - QD1 LEU 9 12.500% * 6.2190% (0.34 0.31 0.02) = 6.219% kept HB3 LYS+ 66 - QD1 LEU 9 12.500% * 4.9206% (0.34 0.24 0.02) = 4.921% kept HD3 LYS+ 111 - QD1 LEU 9 12.500% * 0.8573% (0.73 0.02 0.02) = 0.857% QG2 THR 106 - QD1 LEU 9 12.500% * 0.5633% (0.48 0.02 0.02) = 0.563% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 3870 (0.72, 0.73, 22.13 ppm): 1 diagonal assignment: QD1 LEU 9 - QD1 LEU 9 (0.63) kept Peak 3871 (2.15, 0.89, 22.12 ppm): 30 chemical-shift based assignments, quality = 0.546, support = 2.31, residual support = 12.3: O T HB VAL 47 - QG1 VAL 47 3.333% * 30.6801% (0.74 10.0 10.00 2.81 22.18) = 30.680% kept O HB3 LYS+ 78 - HG2 LYS+ 78 3.333% * 28.3939% (0.68 10.0 1.00 2.12 8.47) = 28.394% kept T HD3 PRO 52 - QG1 VAL 47 3.333% * 17.2541% (0.42 1.0 10.00 2.07 4.29) = 17.254% kept T HD3 PRO 52 - HG2 LYS+ 78 3.333% * 9.9121% (0.31 1.0 10.00 1.55 2.50) = 9.912% kept O T HB VAL 47 - QG2 VAL 47 3.333% * 8.6869% (0.21 10.0 10.00 2.92 22.18) = 8.687% kept T HD3 PRO 52 - QG2 VAL 47 3.333% * 4.3771% (0.12 1.0 10.00 1.79 4.29) = 4.377% kept T HB VAL 47 - HG2 LYS+ 78 3.333% * 0.2279% (0.55 1.0 10.00 0.02 0.02) = 0.228% HA1 GLY 58 - HG2 LYS+ 78 3.333% * 0.1490% (0.17 1.0 1.00 0.43 0.02) = 0.149% HB3 LYS+ 78 - QG1 VAL 47 3.333% * 0.0382% (0.92 1.0 1.00 0.02 0.02) = 0.038% HG3 GLN 102 - QG1 VAL 47 3.333% * 0.0362% (0.87 1.0 1.00 0.02 0.02) = 0.036% HB2 ASP- 28 - QG1 VAL 47 3.333% * 0.0307% (0.74 1.0 1.00 0.02 0.02) = 0.031% HG3 GLN 102 - HG2 LYS+ 78 3.333% * 0.0269% (0.65 1.0 1.00 0.02 0.02) = 0.027% HB3 GLU- 75 - QG1 VAL 47 3.333% * 0.0259% (0.62 1.0 1.00 0.02 0.02) = 0.026% HB2 ASP- 28 - HG2 LYS+ 78 3.333% * 0.0228% (0.55 1.0 1.00 0.02 0.02) = 0.023% HB3 GLU- 75 - HG2 LYS+ 78 3.333% * 0.0192% (0.46 1.0 1.00 0.02 0.02) = 0.019% HG2 PRO 104 - QG1 VAL 47 3.333% * 0.0186% (0.45 1.0 1.00 0.02 0.02) = 0.019% HG2 PRO 104 - HG2 LYS+ 78 3.333% * 0.0139% (0.33 1.0 1.00 0.02 0.02) = 0.014% HB3 LYS+ 78 - QG2 VAL 47 3.333% * 0.0108% (0.26 1.0 1.00 0.02 0.02) = 0.011% HG3 GLN 16 - QG1 VAL 47 3.333% * 0.0107% (0.26 1.0 1.00 0.02 6.91) = 0.011% HG3 GLN 102 - QG2 VAL 47 3.333% * 0.0103% (0.25 1.0 1.00 0.02 0.02) = 0.010% HA1 GLY 58 - QG1 VAL 47 3.333% * 0.0094% (0.23 1.0 1.00 0.02 0.02) = 0.009% HB2 ASP- 28 - QG2 VAL 47 3.333% * 0.0087% (0.21 1.0 1.00 0.02 0.02) = 0.009% HG3 GLN 16 - HG2 LYS+ 78 3.333% * 0.0079% (0.19 1.0 1.00 0.02 0.37) = 0.008% HB3 GLU- 75 - QG2 VAL 47 3.333% * 0.0073% (0.18 1.0 1.00 0.02 0.02) = 0.007% HG2 PRO 104 - QG2 VAL 47 3.333% * 0.0053% (0.13 1.0 1.00 0.02 0.02) = 0.005% HG2 GLN 102 - QG1 VAL 47 3.333% * 0.0052% (0.12 1.0 1.00 0.02 0.02) = 0.005% HG2 GLN 102 - HG2 LYS+ 78 3.333% * 0.0039% (0.09 1.0 1.00 0.02 0.02) = 0.004% HG3 GLN 16 - QG2 VAL 47 3.333% * 0.0030% (0.07 1.0 1.00 0.02 6.91) = 0.003% HA1 GLY 58 - QG2 VAL 47 3.333% * 0.0027% (0.06 1.0 1.00 0.02 0.02) = 0.003% HG2 GLN 102 - QG2 VAL 47 3.333% * 0.0015% (0.04 1.0 1.00 0.02 0.02) = 0.001% Peak 3872 (0.89, 0.90, 22.11 ppm): 3 diagonal assignments: QG1 VAL 47 - QG1 VAL 47 (0.90) kept HG2 LYS+ 78 - HG2 LYS+ 78 (0.63) kept QG2 VAL 47 - QG2 VAL 47 (0.13) kept Peak 3873 (0.94, 0.95, 22.08 ppm): 1 diagonal assignment: QG2 VAL 62 - QG2 VAL 62 (0.23) kept Peak 3874 (1.95, 0.93, 22.15 ppm): 36 chemical-shift based assignments, quality = 0.111, support = 1.66, residual support = 4.7: T HD3 PRO 52 - QG1 VAL 47 2.778% * 41.6656% (0.12 10.00 2.07 4.29) = 41.666% kept T HD3 PRO 52 - HG2 LYS+ 78 2.778% * 31.6104% (0.12 10.00 1.55 2.50) = 31.610% kept T HD3 PRO 52 - QG2 VAL 62 2.778% * 23.6221% (0.10 10.00 1.33 9.00) = 23.622% kept T HB ILE 29 - QG2 VAL 62 2.778% * 0.2428% (0.07 10.00 0.02 0.02) = 0.243% HG3 PRO 116 - QG1 VAL 47 2.778% * 0.1257% (0.36 1.00 0.02 0.02) = 0.126% HB VAL 13 - QG1 VAL 47 2.778% * 0.1237% (0.36 1.00 0.02 0.02) = 0.124% HG3 PRO 116 - HG2 LYS+ 78 2.778% * 0.1233% (0.35 1.00 0.02 0.02) = 0.123% HB VAL 13 - HG2 LYS+ 78 2.778% * 0.1214% (0.35 1.00 0.02 0.02) = 0.121% HG3 PRO 31 - QG1 VAL 47 2.778% * 0.1213% (0.35 1.00 0.02 0.02) = 0.121% HG3 PRO 31 - HG2 LYS+ 78 2.778% * 0.1190% (0.34 1.00 0.02 0.02) = 0.119% HB VAL 122 - QG1 VAL 47 2.778% * 0.1184% (0.34 1.00 0.02 0.02) = 0.118% HB VAL 122 - HG2 LYS+ 78 2.778% * 0.1161% (0.33 1.00 0.02 0.02) = 0.116% HB3 LYS+ 55 - QG1 VAL 47 2.778% * 0.1150% (0.33 1.00 0.02 0.02) = 0.115% HB3 GLU- 109 - QG1 VAL 47 2.778% * 0.1150% (0.33 1.00 0.02 0.02) = 0.115% HB3 LYS+ 55 - HG2 LYS+ 78 2.778% * 0.1128% (0.32 1.00 0.02 0.02) = 0.113% HB3 GLU- 109 - HG2 LYS+ 78 2.778% * 0.1128% (0.32 1.00 0.02 0.02) = 0.113% HG3 PRO 116 - QG2 VAL 62 2.778% * 0.1069% (0.31 1.00 0.02 0.02) = 0.107% HB VAL 13 - QG2 VAL 62 2.778% * 0.1052% (0.30 1.00 0.02 0.02) = 0.105% HG3 PRO 31 - QG2 VAL 62 2.778% * 0.1032% (0.30 1.00 0.02 0.02) = 0.103% HB VAL 122 - QG2 VAL 62 2.778% * 0.1007% (0.29 1.00 0.02 0.02) = 0.101% HB3 LYS+ 55 - QG2 VAL 62 2.778% * 0.0978% (0.28 1.00 0.02 0.02) = 0.098% HB3 GLU- 109 - QG2 VAL 62 2.778% * 0.0978% (0.28 1.00 0.02 0.02) = 0.098% HB2 GLU- 75 - QG1 VAL 47 2.778% * 0.0931% (0.27 1.00 0.02 0.02) = 0.093% HB2 GLU- 75 - HG2 LYS+ 78 2.778% * 0.0913% (0.26 1.00 0.02 0.02) = 0.091% HB2 GLU- 75 - QG2 VAL 62 2.778% * 0.0792% (0.23 1.00 0.02 0.02) = 0.079% HG2 PRO 112 - QG1 VAL 47 2.778% * 0.0675% (0.19 1.00 0.02 0.02) = 0.067% HG2 PRO 112 - HG2 LYS+ 78 2.778% * 0.0662% (0.19 1.00 0.02 0.02) = 0.066% HB2 PRO 116 - QG1 VAL 47 2.778% * 0.0575% (0.17 1.00 0.02 0.02) = 0.057% HG2 PRO 112 - QG2 VAL 62 2.778% * 0.0574% (0.17 1.00 0.02 0.02) = 0.057% HB2 PRO 116 - HG2 LYS+ 78 2.778% * 0.0564% (0.16 1.00 0.02 0.02) = 0.056% HG3 PRO 104 - QG1 VAL 47 2.778% * 0.0527% (0.15 1.00 0.02 0.02) = 0.053% HG3 PRO 104 - HG2 LYS+ 78 2.778% * 0.0517% (0.15 1.00 0.02 0.02) = 0.052% HB2 PRO 116 - QG2 VAL 62 2.778% * 0.0489% (0.14 1.00 0.02 0.02) = 0.049% HG3 PRO 104 - QG2 VAL 62 2.778% * 0.0448% (0.13 1.00 0.02 0.02) = 0.045% HB ILE 29 - QG1 VAL 47 2.778% * 0.0285% (0.08 1.00 0.02 0.02) = 0.029% HB ILE 29 - HG2 LYS+ 78 2.778% * 0.0280% (0.08 1.00 0.02 0.02) = 0.028% Peak 3875 (0.93, 0.93, 22.15 ppm): 3 diagonal assignments: QG2 VAL 62 - QG2 VAL 62 (0.18) kept HG2 LYS+ 78 - HG2 LYS+ 78 (0.11) kept QG1 VAL 47 - QG1 VAL 47 (0.07) kept Peak 3876 (4.35, 0.96, 22.04 ppm): 13 chemical-shift based assignments, quality = 0.0881, support = 1.32, residual support = 9.2: HB THR 61 - QG2 VAL 62 7.692% * 68.5385% (0.11 1.44 10.18) = 68.539% kept HD3 PRO 52 - QG2 VAL 62 7.692% * 24.6756% (0.04 1.33 9.00) = 24.676% kept HA VAL 73 - QG2 VAL 62 7.692% * 1.0080% (0.12 0.02 0.02) = 1.008% kept HA HIS+ 3 - QG2 VAL 62 7.692% * 0.9746% (0.11 0.02 0.02) = 0.975% HA1 GLY 26 - QG2 VAL 62 7.692% * 0.8937% (0.10 0.02 0.02) = 0.894% HA VAL 94 - QG2 VAL 62 7.692% * 0.8937% (0.10 0.02 0.02) = 0.894% HA MET 1 - QG2 VAL 62 7.692% * 0.7874% (0.09 0.02 0.02) = 0.787% HA LYS+ 117 - QG2 VAL 62 7.692% * 0.6665% (0.08 0.02 0.02) = 0.667% HA2 GLY 26 - QG2 VAL 62 7.692% * 0.5421% (0.06 0.02 0.02) = 0.542% HB3 HIS+ 4 - QG2 VAL 62 7.692% * 0.4236% (0.05 0.02 0.02) = 0.424% HA THR 38 - QG2 VAL 62 7.692% * 0.2569% (0.03 0.02 0.02) = 0.257% HA LYS+ 60 - QG2 VAL 62 7.692% * 0.1804% (0.02 0.02 0.02) = 0.180% HA PRO 112 - QG2 VAL 62 7.692% * 0.1590% (0.02 0.02 0.02) = 0.159% Peak 3877 (7.07, 0.95, 22.14 ppm): 2 chemical-shift based assignments, quality = 0.156, support = 0.882, residual support = 6.6: HE21 GLN 16 - QG2 VAL 62 50.000% * 97.4042% (0.16 0.90 6.77) = 97.404% kept QD TYR 83 - QG2 VAL 62 50.000% * 2.5958% (0.19 0.02 0.02) = 2.596% kept Peak 3878 (6.87, 1.32, 21.79 ppm): 4 chemical-shift based assignments, quality = 0.54, support = 0.914, residual support = 1.49: QD PHE 21 - QB ALA 103 25.000% * 35.4707% (0.71 0.75 2.06) = 35.471% kept HZ PHE 21 - QB ALA 103 25.000% * 35.1459% (0.40 1.33 2.06) = 35.146% kept HD22 ASN 15 - QB ALA 103 25.000% * 20.0678% (0.36 0.83 0.19) = 20.068% kept HD21 ASN 119 - QB ALA 103 25.000% * 9.3156% (0.83 0.17 0.02) = 9.316% kept Peak 3879 (3.18, 1.42, 21.49 ppm): 6 chemical-shift based assignments, quality = 0.674, support = 0.987, residual support = 1.16: T HD3 PRO 52 - QG2 THR 38 16.667% * 87.8384% (0.69 10.00 0.98 1.06) = 87.838% kept HB3 PHE 34 - QG2 THR 38 16.667% * 9.6874% (0.62 1.00 1.20 2.35) = 9.687% kept HD3 PRO 35 - QG2 THR 38 16.667% * 1.7655% (0.24 1.00 0.58 0.02) = 1.766% kept HD2 ARG+ 53 - QG2 THR 38 16.667% * 0.3308% (0.15 1.00 0.17 0.02) = 0.331% HA1 GLY 58 - QG2 THR 38 16.667% * 0.1989% (0.14 1.00 0.11 0.02) = 0.199% HD3 ARG+ 84 - QG2 THR 38 16.667% * 0.1790% (0.69 1.00 0.02 0.02) = 0.179% 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): 1 diagonal assignment: HA VAL 73 - HA VAL 73 (0.06) kept Peak 3883 (4.18, 4.18, 62.74 ppm): 1 diagonal assignment: HA VAL 73 - HA VAL 73 (0.02) kept Peak 3884 (1.98, 4.38, 63.05 ppm): 12 chemical-shift based assignments, quality = 0.326, support = 2.52, residual support = 7.33: T HD3 PRO 52 - HA VAL 73 8.333% * 64.9649% (0.27 10.00 3.29 10.98) = 64.965% kept HG3 PRO 104 - HA VAL 73 8.333% * 10.7490% (0.56 1.00 1.57 0.96) = 10.749% kept HB2 LYS+ 108 - HA VAL 73 8.333% * 9.2047% (0.77 1.00 0.98 0.43) = 9.205% kept T HB3 GLU- 75 - HA VAL 73 8.333% * 8.8210% (0.12 10.00 0.58 0.02) = 8.821% kept HB VAL 105 - HA VAL 73 8.333% * 4.7833% (0.24 1.00 1.64 1.06) = 4.783% kept T HB2 HIS+ 14 - HA VAL 73 8.333% * 0.6435% (0.26 10.00 0.02 0.02) = 0.644% HB3 GLU- 109 - HA VAL 73 8.333% * 0.6145% (0.19 1.00 0.26 0.02) = 0.615% HG2 PRO 86 - HA VAL 73 8.333% * 0.0776% (0.32 1.00 0.02 0.02) = 0.078% HB VAL 122 - HA VAL 73 8.333% * 0.0420% (0.17 1.00 0.02 0.02) = 0.042% HG2 GLU- 64 - HA VAL 73 8.333% * 0.0373% (0.15 1.00 0.02 0.02) = 0.037% HB VAL 13 - HA VAL 73 8.333% * 0.0330% (0.14 1.00 0.02 0.02) = 0.033% HG3 PRO 116 - HA VAL 73 8.333% * 0.0291% (0.12 1.00 0.02 0.02) = 0.029% Peak 3885 (1.84, 4.38, 63.05 ppm): 11 chemical-shift based assignments, quality = 0.469, support = 1.91, residual support = 6.16: O T HB VAL 73 - HA VAL 73 9.091% * 29.7605% (0.50 10.0 10.00 2.16 10.74) = 29.760% kept T HB3 LYS+ 72 - HA VAL 73 9.091% * 24.9904% (0.50 1.0 10.00 1.68 5.60) = 24.990% kept T HB2 PRO 104 - HA VAL 73 9.091% * 24.4428% (0.47 1.0 10.00 1.75 0.96) = 24.443% kept T HD3 PRO 52 - HA VAL 73 9.091% * 11.9614% (0.20 1.0 10.00 3.29 10.98) = 11.961% kept T HB2 LYS+ 66 - HA VAL 73 9.091% * 7.6812% (0.74 1.0 10.00 0.35 0.21) = 7.681% kept HD3 LYS+ 72 - HA VAL 73 9.091% * 0.9925% (0.26 1.0 1.00 1.26 5.60) = 0.992% HG3 PRO 112 - HA VAL 73 9.091% * 0.0460% (0.77 1.0 1.00 0.02 0.02) = 0.046% HB3 PRO 59 - HA VAL 73 9.091% * 0.0460% (0.77 1.0 1.00 0.02 0.02) = 0.046% HB2 PRO 59 - HA VAL 73 9.091% * 0.0435% (0.73 1.0 1.00 0.02 0.02) = 0.044% HD3 LYS+ 117 - HA VAL 73 9.091% * 0.0242% (0.41 1.0 1.00 0.02 0.02) = 0.024% HB2 GLU- 109 - HA VAL 73 9.091% * 0.0115% (0.19 1.0 1.00 0.02 0.02) = 0.011% Peak 3886 (0.10, 1.31, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peaks: selected : 1897 with diagonal assignment : 421 without assignment possibility : 474 with one assignment possibility : 25 with multiple assignment possibilities : 977 with given assignment possibilities : 0 with unique volume contribution : 86 with multiple volume contributions : 916 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 570 with assignment : 1327 with unique assignment : 403 with multiple assignment : 924 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 : 1327 Atoms with eliminated volume contribution > 2.5: QD1 LEU 9 2.8 HA ALA 11 2.9 QB ALA 33 3.1 HA LYS+ 44 4.0 HD3 PRO 52 10.2 HA VAL 73 3.6 HG LEU 74 10.4 QG2 THR 79 3.2 HB2 SER 85 3.0 HA THR 95 2.6 QG2 ILE 101 5.0 QD1 ILE 101 5.0 HG3 LYS+ 108 2.7 HB2 LYS+ 120 2.7 Peak 2 (7.92, 7.88, 143.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (4.80, 7.84, 143.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (4.79, 7.77, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 5 (4.81, 7.66, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 6 (4.79, 7.41, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 7 (4.80, 7.34, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (4.80, 7.20, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (4.81, 7.15, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (4.81, 7.08, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 11 (4.81, 7.03, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (4.80, 6.94, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (4.80, 6.89, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.80, 6.82, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 15 (4.79, 6.75, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (4.80, 6.71, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (4.79, 6.65, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (4.81, 6.61, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.81, 6.52, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (4.81, 6.40, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.81, 6.32, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (4.81, 6.24, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (4.81, 6.18, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (4.80, 6.01, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 25 (4.80, 5.96, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 26 (4.81, 5.83, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 27 (4.81, 5.79, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.81, 5.73, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (4.81, 5.65, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 30 (4.81, 5.52, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (4.81, 5.47, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.81, 5.39, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.81, 5.32, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (4.81, 5.12, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (4.74, 13.02, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (4.75, 12.95, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (4.75, 12.89, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (4.76, 12.72, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 39 (4.68, 5.69, 143.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (4.62, 5.13, 143.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (-0.72, 5.12, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 42 (-0.77, 5.16, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.98, 13.02, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 44 (2.98, 12.94, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.97, 12.84, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (2.98, 12.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (2.98, 12.58, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 48 (2.98, 12.49, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 49 (2.98, 12.37, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 50 (2.98, 12.26, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 51 (2.97, 12.11, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 52 (2.98, 12.06, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (2.98, 12.00, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 54 (2.99, 11.73, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (2.98, 11.67, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 56 (2.98, 11.56, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (2.99, 10.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 58 (2.99, 10.04, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.99, 9.53, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 60 (2.99, 7.66, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (2.98, 6.93, 141.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 62 (2.98, 6.87, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 63 (2.98, 6.79, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (2.99, 6.68, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (2.98, 6.61, 141.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (2.98, 6.53, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (2.98, 6.46, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 68 (2.99, 6.40, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (2.98, 6.29, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (2.99, 6.20, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (2.99, 6.08, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.98, 6.01, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 73 (2.98, 5.93, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (2.98, 5.87, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (2.98, 5.81, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (2.98, 5.70, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (2.98, 5.63, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (2.98, 5.53, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (2.98, 5.50, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (2.98, 5.42, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (2.98, 5.36, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (2.98, 5.29, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (2.98, 5.24, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 84 (2.98, 5.21, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 85 (2.98, 5.12, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (2.97, 12.33, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (7.92, 7.88, 140.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.71, 7.67, 138.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (3.44, 7.05, 133.69 ppm): 9 chemical-shift based assignments, quality = 0.848, support = 1.87, residual support = 7.32: T HD3 PRO 52 - QD TYR 83 11.111% * 81.2996% (0.92 10.00 2.16 8.88) = 81.300% kept T HA VAL 80 - QD TYR 83 11.111% * 15.7853% (0.55 10.00 0.65 0.63) = 15.785% kept HB THR 79 - QD TYR 83 11.111% * 1.9121% (0.89 1.00 0.48 0.02) = 1.912% kept HB2 SER 69 - QD TYR 83 11.111% * 0.8126% (0.86 1.00 0.21 0.02) = 0.813% HA VAL 62 - QD TYR 83 11.111% * 0.0839% (0.95 1.00 0.02 0.02) = 0.084% HA THR 39 - QD TYR 83 11.111% * 0.0621% (0.70 1.00 0.02 0.02) = 0.062% HA ILE 48 - QD TYR 83 11.111% * 0.0162% (0.18 1.00 0.02 0.02) = 0.016% HA1 GLY 71 - QD TYR 83 11.111% * 0.0150% (0.17 1.00 0.02 0.02) = 0.015% HD3 PRO 31 - QD TYR 83 11.111% * 0.0132% (0.15 1.00 0.02 0.02) = 0.013% Peak 259 (7.68, 7.05, 133.65 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 3.38, residual support = 23.1: * HN TYR 83 - QD TYR 83 50.000% * 82.3724% (0.72 3.87 26.74) = 82.372% kept HE21 GLN 16 - QD TYR 83 50.000% * 17.6276% (0.55 1.08 5.82) = 17.628% kept Peak 272 (4.67, 7.06, 133.71 ppm): 8 chemical-shift based assignments, quality = 0.547, support = 2.55, residual support = 15.6: T HD3 PRO 52 - QD TYR 83 12.500% * 43.9627% (0.17 10.00 2.16 8.88) = 43.963% kept * HA TYR 83 - QD TYR 83 12.500% * 42.0997% (0.93 1.00 3.59 26.74) = 42.100% kept HA GLN 16 - QD TYR 83 12.500% * 7.0550% (0.56 1.00 0.99 5.82) = 7.055% kept HA ASN 119 - QD TYR 83 12.500% * 3.1657% (0.71 1.00 0.35 0.02) = 3.166% kept HA THR 61 - QD TYR 83 12.500% * 2.9093% (0.64 1.00 0.36 0.02) = 2.909% kept HA LYS+ 120 - QD TYR 83 12.500% * 0.5740% (0.60 1.00 0.08 0.02) = 0.574% HA ASP- 36 - QD TYR 83 12.500% * 0.1611% (0.64 1.00 0.02 0.02) = 0.161% HA LYS+ 20 - QD TYR 83 12.500% * 0.0724% (0.29 1.00 0.02 0.02) = 0.072% Peak 273 (3.35, 7.06, 133.69 ppm): 2 chemical-shift based assignments, quality = 0.892, support = 2.68, residual support = 17.3: T HD3 PRO 52 - QD TYR 83 50.000% * 52.9654% (0.94 1.0 10.00 2.16 8.88) = 52.965% kept O T HB3 TYR 83 - QD TYR 83 50.000% * 47.0346% (0.84 10.0 10.00 3.27 26.74) = 47.035% 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): 7 chemical-shift based assignments, quality = 0.913, support = 2.87, residual support = 22.4: T HD3 PRO 52 - QD PHE 34 14.286% * 50.3340% (0.99 1.0 10.00 2.41 9.66) = 50.334% kept O T HB3 PHE 34 - QD PHE 34 14.286% * 43.6706% (0.86 10.0 10.00 3.65 40.04) = 43.671% kept HD3 PRO 35 - QD PHE 34 14.286% * 3.5869% (0.89 1.0 1.00 1.59 0.67) = 3.587% kept T HA1 GLY 58 - QD PHE 34 14.286% * 2.0302% (0.22 1.0 10.00 0.36 0.02) = 2.030% kept HD2 ARG+ 53 - QD PHE 34 14.286% * 0.3252% (0.76 1.0 1.00 0.17 0.02) = 0.325% HD3 ARG+ 84 - QD PHE 34 14.286% * 0.0285% (0.56 1.0 1.00 0.02 0.02) = 0.029% HB3 HIS+ 98 - QD PHE 34 14.286% * 0.0245% (0.48 1.0 1.00 0.02 0.02) = 0.025% Peak 288 (2.61, 7.32, 133.37 ppm): 7 chemical-shift based assignments, quality = 0.775, support = 2.63, residual support = 21.1: T HD3 PRO 52 - QD PHE 34 14.286% * 43.0949% (0.76 1.0 10.00 2.41 9.66) = 43.095% kept * O T HB2 PHE 34 - QD PHE 34 14.286% * 42.0093% (0.74 10.0 10.00 3.47 40.04) = 42.009% kept T HA1 GLY 58 - QD PHE 34 14.286% * 9.8992% (0.97 1.0 10.00 0.36 0.02) = 9.899% kept HE2 LYS+ 20 - QD PHE 34 14.286% * 4.7926% (0.81 1.0 1.00 2.09 1.88) = 4.793% kept HB3 ASP- 36 - QD PHE 34 14.286% * 0.1489% (0.63 1.0 1.00 0.08 0.02) = 0.149% HB2 ASP- 25 - QD PHE 34 14.286% * 0.0477% (0.84 1.0 1.00 0.02 0.02) = 0.048% HB3 ASP- 82 - QD PHE 34 14.286% * 0.0074% (0.13 1.0 1.00 0.02 0.02) = 0.007% Peak 289 (1.57, 7.32, 133.45 ppm): 12 chemical-shift based assignments, quality = 0.737, support = 3.08, residual support = 13.6: T HB ILE 19 - QD PHE 34 8.333% * 44.5099% (0.96 10.00 4.13 19.55) = 44.510% kept T HB3 LYS+ 32 - QD PHE 34 8.333% * 25.4245% (0.55 10.00 2.98 12.58) = 25.424% kept T HD3 LYS+ 60 - QD PHE 34 8.333% * 8.1457% (0.92 10.00 0.38 0.02) = 8.146% kept T HD3 LYS+ 32 - QD PHE 34 8.333% * 6.9290% (0.15 10.00 2.54 12.58) = 6.929% kept T HD3 PRO 52 - QD PHE 34 8.333% * 6.5049% (0.14 10.00 2.41 9.66) = 6.505% kept HB2 PRO 31 - QD PHE 34 8.333% * 4.2599% (0.92 1.00 2.01 1.76) = 4.260% kept HG LEU 17 - QD PHE 34 8.333% * 2.2128% (0.95 1.00 1.01 5.39) = 2.213% kept HG3 LYS+ 60 - QD PHE 34 8.333% * 1.6981% (0.97 1.00 0.76 0.02) = 1.698% kept T HB3 LEU 90 - QD PHE 34 8.333% * 0.2542% (0.55 10.00 0.02 0.02) = 0.254% HB3 LEU 9 - QD PHE 34 8.333% * 0.0254% (0.55 1.00 0.02 0.02) = 0.025% HG13 ILE 29 - QD PHE 34 8.333% * 0.0201% (0.43 1.00 0.02 0.02) = 0.020% QG2 THR 24 - QD PHE 34 8.333% * 0.0153% (0.33 1.00 0.02 0.02) = 0.015% Peak 290 (1.41, 7.32, 133.40 ppm): 11 chemical-shift based assignments, quality = 0.92, support = 1.6, residual support = 2.09: T QG2 THR 38 - QD PHE 34 9.091% * 85.3466% (0.96 10.00 1.72 2.35) = 85.347% kept QB ALA 42 - QD PHE 34 9.091% * 3.7503% (0.92 1.00 0.79 0.24) = 3.750% kept HD3 LYS+ 20 - QD PHE 34 9.091% * 3.5363% (0.45 1.00 1.54 1.88) = 3.536% kept QB ALA 37 - QD PHE 34 9.091% * 2.8417% (0.96 1.00 0.57 0.02) = 2.842% kept HG LEU 74 - QD PHE 34 9.091% * 2.0006% (0.39 1.00 1.00 0.59) = 2.001% kept HD3 LYS+ 44 - QD PHE 34 9.091% * 1.8152% (0.89 1.00 0.39 0.02) = 1.815% kept HB3 LYS+ 60 - QD PHE 34 9.091% * 0.4682% (0.34 1.00 0.27 0.02) = 0.468% HG3 LYS+ 108 - QD PHE 34 9.091% * 0.0922% (0.89 1.00 0.02 0.02) = 0.092% HD3 LYS+ 113 - QD PHE 34 9.091% * 0.0623% (0.60 1.00 0.02 0.02) = 0.062% HG3 LYS+ 55 - QD PHE 34 9.091% * 0.0582% (0.56 1.00 0.02 0.02) = 0.058% HG LEU 90 - QD PHE 34 9.091% * 0.0286% (0.28 1.00 0.02 0.02) = 0.029% Peak 291 (0.69, 7.32, 133.42 ppm): 9 chemical-shift based assignments, quality = 0.96, support = 3.39, residual support = 18.4: QD1 ILE 19 - QD PHE 34 11.111% * 53.8801% (1.00 4.00 19.55) = 53.880% kept HG12 ILE 19 - QD PHE 34 11.111% * 40.2097% (0.98 3.04 19.55) = 40.210% kept HG2 PRO 59 - QD PHE 34 11.111% * 4.0291% (0.69 0.43 0.02) = 4.029% kept QG2 ILE 48 - QD PHE 34 11.111% * 0.9787% (0.28 0.26 0.02) = 0.979% QG2 VAL 94 - QD PHE 34 11.111% * 0.2673% (0.99 0.02 0.02) = 0.267% HG LEU 67 - QD PHE 34 11.111% * 0.1959% (0.73 0.02 0.02) = 0.196% HB2 LEU 9 - QD PHE 34 11.111% * 0.1853% (0.69 0.02 0.02) = 0.185% QG1 VAL 62 - QD PHE 34 11.111% * 0.1527% (0.57 0.02 0.02) = 0.153% QG2 ILE 101 - QD PHE 34 11.111% * 0.1012% (0.38 0.02 0.02) = 0.101% Peak 295 (8.92, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.294, support = 3.56, residual support = 15.7: * HN PHE 21 - QD PHE 21 25.000% * 57.5650% (0.31 3.74 21.79) = 57.565% kept HN ARG+ 22 - QD PHE 21 25.000% * 34.9152% (0.17 3.99 9.03) = 34.915% kept HN GLN 102 - QD PHE 21 25.000% * 7.2975% (0.79 0.18 0.02) = 7.297% kept HN THR 96 - QD PHE 21 25.000% * 0.2223% (0.22 0.02 0.02) = 0.222% Peak 297 (7.02, 6.88, 131.81 ppm): 2 chemical-shift based assignments, quality = 0.438, support = 2.67, residual support = 21.4: O QE PHE 21 - QD PHE 21 50.000% * 98.0042% (0.44 10.0 2.71 21.79) = 98.004% kept HE21 GLN 16 - QD PHE 21 50.000% * 1.9958% (0.29 1.0 0.61 0.18) = 1.996% 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): 10 chemical-shift based assignments, quality = 0.791, support = 2.61, residual support = 16.7: T HD3 PRO 52 - QD PHE 21 10.000% * 57.9046% (0.91 1.0 10.00 2.72 13.35) = 57.905% kept O HB2 PHE 21 - QD PHE 21 10.000% * 41.1765% (0.65 10.0 1.00 2.52 21.79) = 41.176% kept HE2 LYS+ 66 - QD PHE 21 10.000% * 0.4546% (0.53 1.0 1.00 0.27 0.02) = 0.455% HA1 GLY 58 - QD PHE 21 10.000% * 0.2869% (0.53 1.0 1.00 0.17 0.02) = 0.287% T HE3 LYS+ 110 - QD PHE 21 10.000% * 0.0811% (0.13 1.0 10.00 0.02 0.02) = 0.081% HG3 GLU- 18 - QD PHE 21 10.000% * 0.0292% (0.46 1.0 1.00 0.02 0.02) = 0.029% HE3 LYS+ 113 - QD PHE 21 10.000% * 0.0225% (0.35 1.0 1.00 0.02 0.02) = 0.022% HE2 LYS+ 117 - QD PHE 21 10.000% * 0.0204% (0.32 1.0 1.00 0.02 0.02) = 0.020% HB3 ASN 76 - QD PHE 21 10.000% * 0.0149% (0.23 1.0 1.00 0.02 0.02) = 0.015% HE3 LYS+ 55 - QD PHE 21 10.000% * 0.0092% (0.15 1.0 1.00 0.02 0.02) = 0.009% Peak 300 (2.76, 6.88, 131.84 ppm): 9 chemical-shift based assignments, quality = 0.718, support = 2.74, residual support = 15.4: T HD3 PRO 52 - QD PHE 21 11.111% * 61.7949% (0.88 1.0 10.00 2.72 13.35) = 61.795% kept O HB3 PHE 21 - QD PHE 21 11.111% * 31.6582% (0.45 10.0 1.00 3.01 21.79) = 31.658% kept HE3 LYS+ 20 - QD PHE 21 11.111% * 5.2107% (0.69 1.0 1.00 2.15 4.11) = 5.211% kept HA1 GLY 58 - QD PHE 21 11.111% * 0.5581% (0.93 1.0 1.00 0.17 0.02) = 0.558% T HB3 ASN 15 - QD PHE 21 11.111% * 0.5396% (0.76 1.0 10.00 0.02 0.12) = 0.540% T HB2 ASN 119 - QD PHE 21 11.111% * 0.1397% (0.20 1.0 10.00 0.02 0.02) = 0.140% HB2 HIS+ 5 - QD PHE 21 11.111% * 0.0652% (0.92 1.0 1.00 0.02 0.02) = 0.065% HB3 ASP- 115 - QD PHE 21 11.111% * 0.0196% (0.28 1.0 1.00 0.02 0.02) = 0.020% HB3 ASN 57 - QD PHE 21 11.111% * 0.0140% (0.20 1.0 1.00 0.02 0.02) = 0.014% Peak 301 (1.94, 6.89, 131.81 ppm): 16 chemical-shift based assignments, quality = 0.648, support = 2.94, residual support = 10.2: T HB ILE 29 - QD PHE 21 6.250% * 69.8192% (0.79 10.00 3.12 9.39) = 69.819% kept T HD3 PRO 52 - QD PHE 21 6.250% * 27.5085% (0.31 10.00 2.72 13.35) = 27.508% kept HB2 LEU 23 - QD PHE 21 6.250% * 1.8987% (0.52 1.00 0.83 0.02) = 1.899% kept HB3 GLN 102 - QD PHE 21 6.250% * 0.1228% (0.15 1.00 0.18 0.02) = 0.123% HG2 PRO 112 - QD PHE 21 6.250% * 0.0870% (0.99 1.00 0.02 0.02) = 0.087% HB2 PRO 116 - QD PHE 21 6.250% * 0.0855% (0.97 1.00 0.02 0.02) = 0.085% HB2 GLU- 75 - QD PHE 21 6.250% * 0.0841% (0.95 1.00 0.02 0.02) = 0.084% HB3 LYS+ 55 - QD PHE 21 6.250% * 0.0728% (0.83 1.00 0.02 0.02) = 0.073% HG3 PRO 31 - QD PHE 21 6.250% * 0.0666% (0.75 1.00 0.02 0.02) = 0.067% HB3 PRO 35 - QD PHE 21 6.250% * 0.0564% (0.64 1.00 0.02 0.02) = 0.056% HB3 GLU- 56 - QD PHE 21 6.250% * 0.0424% (0.48 1.00 0.02 0.02) = 0.042% HG3 PRO 116 - QD PHE 21 6.250% * 0.0391% (0.44 1.00 0.02 0.02) = 0.039% HB VAL 13 - QD PHE 21 6.250% * 0.0358% (0.41 1.00 0.02 0.02) = 0.036% HB VAL 122 - QD PHE 21 6.250% * 0.0297% (0.34 1.00 0.02 0.02) = 0.030% HB3 GLU- 109 - QD PHE 21 6.250% * 0.0269% (0.30 1.00 0.02 0.02) = 0.027% HD3 LYS+ 63 - QD PHE 21 6.250% * 0.0242% (0.27 1.00 0.02 0.02) = 0.024% Peak 302 (1.66, 6.88, 131.76 ppm): 12 chemical-shift based assignments, quality = 0.331, support = 2.41, residual support = 11.2: T HD3 PRO 52 - QD PHE 21 8.333% * 64.5332% (0.17 10.00 2.72 13.35) = 64.533% kept HB3 ARG+ 22 - QD PHE 21 8.333% * 28.3403% (0.64 1.00 2.29 9.03) = 28.340% kept HD3 LYS+ 66 - QD PHE 21 8.333% * 4.7394% (0.91 1.00 0.27 0.02) = 4.739% kept HB2 HIS+ 8 - QD PHE 21 8.333% * 0.3414% (0.88 1.00 0.02 0.02) = 0.341% HG3 ARG+ 84 - QD PHE 21 8.333% * 0.3414% (0.88 1.00 0.02 0.02) = 0.341% HG2 LYS+ 66 - QD PHE 21 8.333% * 0.3237% (0.83 1.00 0.02 0.02) = 0.324% HB3 MET 126 - QD PHE 21 8.333% * 0.3237% (0.83 1.00 0.02 0.02) = 0.324% HB3 MET 97 - QD PHE 21 8.333% * 0.2759% (0.71 1.00 0.02 0.61) = 0.276% HB2 GLU- 18 - QD PHE 21 8.333% * 0.2621% (0.67 1.00 0.02 0.02) = 0.262% HB3 GLU- 18 - QD PHE 21 8.333% * 0.2479% (0.64 1.00 0.02 0.02) = 0.248% HB VAL 99 - QD PHE 21 8.333% * 0.1355% (0.35 1.00 0.02 0.02) = 0.135% HD3 LYS+ 55 - QD PHE 21 8.333% * 0.1355% (0.35 1.00 0.02 0.02) = 0.135% Peak 303 (0.94, 6.88, 131.84 ppm): 12 chemical-shift based assignments, quality = 0.854, support = 1.86, residual support = 6.02: HG12 ILE 29 - QD PHE 21 8.333% * 28.7330% (0.97 2.15 9.39) = 28.733% kept QG2 ILE 29 - QD PHE 21 8.333% * 24.1836% (0.90 1.94 9.39) = 24.184% kept HG LEU 74 - QD PHE 21 8.333% * 23.8792% (0.67 2.56 3.99) = 23.879% kept HG12 ILE 68 - QD PHE 21 8.333% * 11.4079% (0.90 0.92 0.86) = 11.408% kept QD1 LEU 17 - QD PHE 21 8.333% * 8.0781% (0.95 0.62 0.02) = 8.078% kept QG2 VAL 62 - QD PHE 21 8.333% * 2.1278% (0.95 0.16 0.02) = 2.128% kept QG2 VAL 73 - QD PHE 21 8.333% * 0.8035% (0.45 0.13 0.02) = 0.804% QG1 VAL 105 - QD PHE 21 8.333% * 0.2677% (0.97 0.02 0.02) = 0.268% HG3 LYS+ 63 - QD PHE 21 8.333% * 0.2221% (0.80 0.02 0.02) = 0.222% QG2 VAL 99 - QD PHE 21 8.333% * 0.1350% (0.49 0.02 0.02) = 0.135% HD3 LYS+ 120 - QD PHE 21 8.333% * 0.1244% (0.45 0.02 0.02) = 0.124% QD1 ILE 100 - QD PHE 21 8.333% * 0.0375% (0.14 0.02 0.02) = 0.038% 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): 13 chemical-shift based assignments, quality = 0.677, support = 3.16, residual support = 12.8: T HB3 LYS+ 32 - QE PHE 34 7.692% * 36.4087% (0.90 10.00 3.90 12.58) = 36.409% kept T HB ILE 19 - QE PHE 34 7.692% * 26.4381% (0.65 10.00 3.49 19.55) = 26.438% kept T HD3 LYS+ 32 - QE PHE 34 7.692% * 18.7344% (0.46 10.00 3.00 12.58) = 18.734% kept T HD3 LYS+ 60 - QE PHE 34 7.692% * 6.5157% (0.54 10.00 0.60 0.02) = 6.516% kept T HD3 PRO 52 - QE PHE 34 7.692% * 5.0958% (0.14 10.00 1.78 9.66) = 5.096% kept HB2 PRO 31 - QE PHE 34 7.692% * 4.3333% (0.88 1.00 2.44 1.76) = 4.333% kept HG LEU 17 - QE PHE 34 7.692% * 1.5200% (0.62 1.00 1.22 5.39) = 1.520% kept HB3 LEU 17 - QE PHE 34 7.692% * 0.5104% (0.36 1.00 0.71 5.39) = 0.510% HG3 LYS+ 60 - QE PHE 34 7.692% * 0.3416% (0.69 1.00 0.24 0.02) = 0.342% T HB3 LEU 90 - QE PHE 34 7.692% * 0.0762% (0.19 10.00 0.02 0.02) = 0.076% HG3 LYS+ 110 - QE PHE 34 7.692% * 0.0096% (0.24 1.00 0.02 0.02) = 0.010% HG2 LYS+ 110 - QE PHE 34 7.692% * 0.0086% (0.21 1.00 0.02 0.02) = 0.009% HB3 LEU 9 - QE PHE 34 7.692% * 0.0076% (0.19 1.00 0.02 0.02) = 0.008% Peak 314 (1.40, 7.35, 131.45 ppm): 11 chemical-shift based assignments, quality = 0.605, support = 1.58, residual support = 2.04: T QG2 THR 38 - QE PHE 34 9.091% * 69.5272% (0.62 10.00 1.55 2.35) = 69.527% kept HD3 LYS+ 20 - QE PHE 34 9.091% * 12.9728% (0.78 1.00 2.29 1.88) = 12.973% kept HB2 LYS+ 20 - QE PHE 34 9.091% * 4.8238% (0.39 1.00 1.69 1.88) = 4.824% kept QB ALA 42 - QE PHE 34 9.091% * 4.1243% (0.68 1.00 0.84 0.24) = 4.124% kept HB3 LYS+ 20 - QE PHE 34 9.091% * 2.5838% (0.18 1.00 1.98 1.88) = 2.584% kept QB ALA 37 - QE PHE 34 9.091% * 2.5197% (0.62 1.00 0.56 0.02) = 2.520% kept HG LEU 74 - QE PHE 34 9.091% * 2.1714% (0.35 1.00 0.86 0.59) = 2.171% kept HD3 LYS+ 44 - QE PHE 34 9.091% * 0.6467% (0.28 1.00 0.32 0.02) = 0.647% QG2 THR 39 - QE PHE 34 9.091% * 0.3872% (0.33 1.00 0.16 0.02) = 0.387% HB2 LYS+ 120 - QE PHE 34 9.091% * 0.2030% (0.36 1.00 0.08 0.02) = 0.203% HG3 LYS+ 108 - QE PHE 34 9.091% * 0.0400% (0.28 1.00 0.02 0.02) = 0.040% Peak 318 (0.69, 7.34, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.849, support = 3.51, residual support = 18.8: QD1 ILE 19 - QE PHE 34 11.111% * 51.7548% (0.89 3.76 19.55) = 51.755% kept HG12 ILE 19 - QE PHE 34 11.111% * 44.6523% (0.83 3.49 19.55) = 44.652% kept HG2 PRO 59 - QE PHE 34 11.111% * 2.4584% (0.77 0.21 0.02) = 2.458% kept QG2 VAL 94 - QE PHE 34 11.111% * 0.2635% (0.85 0.02 0.02) = 0.264% HG LEU 67 - QE PHE 34 11.111% * 0.2476% (0.80 0.02 0.02) = 0.248% HB2 LEU 9 - QE PHE 34 11.111% * 0.2384% (0.77 0.02 0.02) = 0.238% QG2 ILE 101 - QE PHE 34 11.111% * 0.1502% (0.49 0.02 0.02) = 0.150% QG1 VAL 62 - QE PHE 34 11.111% * 0.1174% (0.38 0.02 0.02) = 0.117% QG2 ILE 48 - QE PHE 34 11.111% * 0.1174% (0.38 0.02 0.02) = 0.117% Peak 320 (7.34, 7.04, 130.49 ppm): 9 chemical-shift based assignments, quality = 0.633, support = 0.625, residual support = 0.362: HZ PHE 34 - QE PHE 21 11.111% * 31.4594% (0.71 0.78 0.48) = 31.459% kept HE21 GLN 16 - QE PHE 21 11.111% * 19.2636% (0.82 0.41 0.18) = 19.264% kept QD PHE 34 - QE PHE 21 11.111% * 19.1038% (0.32 1.06 0.48) = 19.104% kept QE PHE 34 - QE PHE 21 11.111% * 16.4427% (0.71 0.41 0.48) = 16.443% kept HZ2 TRP 51 - QE PHE 21 11.111% * 9.1102% (0.71 0.23 0.02) = 9.110% kept HE22 GLN 102 - QE PHE 21 11.111% * 3.8417% (0.26 0.26 0.02) = 3.842% kept HN VAL 47 - QE PHE 21 11.111% * 0.2977% (0.26 0.02 0.20) = 0.298% HN ARG+ 84 - QE PHE 21 11.111% * 0.2405% (0.21 0.02 0.02) = 0.240% HE ARG+ 53 - QE PHE 21 11.111% * 0.2405% (0.21 0.02 0.02) = 0.240% Not enough total support, support cutoff is 0.70 Peak unassigned. 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): 18 chemical-shift based assignments, quality = 0.571, support = 0.931, residual support = 3.54: HG LEU 74 - QE PHE 21 5.556% * 36.9183% (0.62 1.73 3.99) = 36.918% kept HG12 ILE 29 - QE PHE 21 5.556% * 12.7504% (0.44 0.84 9.39) = 12.750% kept QG2 ILE 29 - QE PHE 21 5.556% * 8.3830% (0.33 0.72 9.39) = 8.383% kept HD3 LYS+ 120 - QE PHE 21 5.556% * 8.0489% (0.95 0.25 0.02) = 8.049% kept QD1 LEU 67 - QE PHE 21 5.556% * 7.3765% (0.37 0.58 0.02) = 7.376% kept QD1 LEU 17 - QE PHE 21 5.556% * 7.1769% (0.78 0.26 0.02) = 7.177% kept QG2 VAL 73 - QE PHE 21 5.556% * 6.1072% (0.95 0.19 0.02) = 6.107% kept HG12 ILE 68 - QE PHE 21 5.556% * 4.6351% (0.33 0.40 0.86) = 4.635% kept HG13 ILE 68 - QE PHE 21 5.556% * 3.8400% (0.44 0.25 0.86) = 3.840% kept QG2 VAL 62 - QE PHE 21 5.556% * 2.2607% (0.40 0.16 0.02) = 2.261% kept QG2 VAL 99 - QE PHE 21 5.556% * 0.6648% (0.96 0.02 0.02) = 0.665% QG1 VAL 105 - QE PHE 21 5.556% * 0.5183% (0.75 0.02 0.02) = 0.518% HG2 LYS+ 78 - QE PHE 21 5.556% * 0.3041% (0.44 0.02 0.02) = 0.304% QG2 VAL 87 - QE PHE 21 5.556% * 0.2788% (0.40 0.02 0.02) = 0.279% QG1 VAL 47 - QE PHE 21 5.556% * 0.2093% (0.30 0.02 0.20) = 0.209% QG2 VAL 105 - QE PHE 21 5.556% * 0.1886% (0.27 0.02 0.02) = 0.189% QD1 ILE 100 - QE PHE 21 5.556% * 0.1702% (0.25 0.02 0.02) = 0.170% HG3 LYS+ 63 - QE PHE 21 5.556% * 0.1691% (0.24 0.02 0.02) = 0.169% Peak 323 (6.89, 7.04, 130.37 ppm): 3 chemical-shift based assignments, quality = 0.969, support = 2.66, residual support = 21.3: O QD PHE 21 - QE PHE 21 33.333% * 97.6735% (0.97 10.0 2.71 21.79) = 97.674% kept HD22 ASN 15 - QE PHE 21 33.333% * 1.9828% (0.85 1.0 0.46 0.12) = 1.983% kept HD21 ASN 119 - QE PHE 21 33.333% * 0.3437% (0.88 1.0 0.08 0.02) = 0.344% 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): 12 chemical-shift based assignments, quality = 0.725, support = 2.65, residual support = 12.6: T HB3 LYS+ 32 - HZ PHE 34 8.333% * 39.5073% (0.93 10.00 3.38 12.58) = 39.507% kept T HD3 LYS+ 32 - HZ PHE 34 8.333% * 34.1937% (0.81 10.00 2.46 12.58) = 34.194% kept T HB ILE 19 - HZ PHE 34 8.333% * 13.3689% (0.33 10.00 1.91 19.55) = 13.369% kept T HD3 PRO 52 - HZ PHE 34 8.333% * 6.2203% (0.15 10.00 2.19 9.66) = 6.220% kept HB2 PRO 31 - HZ PHE 34 8.333% * 2.8006% (0.58 1.00 2.26 1.76) = 2.801% kept T HD3 LYS+ 60 - HZ PHE 34 8.333% * 1.9255% (0.24 10.00 0.38 0.02) = 1.926% kept HB3 LEU 17 - HZ PHE 34 8.333% * 1.0959% (0.70 1.00 0.74 5.39) = 1.096% kept HG LEU 17 - HZ PHE 34 8.333% * 0.7673% (0.30 1.00 1.21 5.39) = 0.767% HG3 LYS+ 60 - HZ PHE 34 8.333% * 0.0666% (0.36 1.00 0.09 0.02) = 0.067% HG3 LYS+ 110 - HZ PHE 34 8.333% * 0.0232% (0.55 1.00 0.02 0.02) = 0.023% HG2 LYS+ 110 - HZ PHE 34 8.333% * 0.0215% (0.51 1.00 0.02 0.02) = 0.022% HG3 LYS+ 78 - HZ PHE 34 8.333% * 0.0091% (0.21 1.00 0.02 0.02) = 0.009% Peak 333 (1.32, 7.33, 128.67 ppm): 7 chemical-shift based assignments, quality = 0.824, support = 0.82, residual support = 0.872: T QB ALA 103 - HZ PHE 34 14.286% * 87.0263% (0.88 10.00 0.80 0.64) = 87.026% kept HG LEU 74 - HZ PHE 34 14.286% * 6.6849% (0.62 1.00 0.87 0.59) = 6.685% kept HB2 LEU 17 - HZ PHE 34 14.286% * 4.6086% (0.33 1.00 1.15 5.39) = 4.609% kept HG3 LYS+ 20 - HZ PHE 34 14.286% * 1.4215% (0.15 1.00 0.78 1.88) = 1.422% kept QB ALA 11 - HZ PHE 34 14.286% * 0.1238% (0.50 1.00 0.02 0.02) = 0.124% QG2 THR 46 - HZ PHE 34 14.286% * 0.0883% (0.36 1.00 0.02 0.02) = 0.088% HB2 LYS+ 55 - HZ PHE 34 14.286% * 0.0466% (0.19 1.00 0.02 0.02) = 0.047% Peak 334 (9.49, 7.15, 128.31 ppm): 3 chemical-shift based assignments, quality = 0.864, support = 2.61, residual support = 41.4: * O HE1 TRP 51 - HD1 TRP 51 33.333% * 99.8657% (0.87 10.0 2.61 41.48) = 99.866% kept HN ALA 70 - HD1 TRP 51 33.333% * 0.1141% (0.99 1.0 0.02 0.02) = 0.114% HN HIS+ 98 - HD1 TRP 51 33.333% * 0.0202% (0.17 1.0 0.02 0.02) = 0.020% 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): 4 chemical-shift based assignments, quality = 0.835, support = 3.72, residual support = 43.4: T HD3 PRO 52 - HD1 TRP 51 25.000% * 58.3987% (0.96 1.0 10.00 4.65 45.43) = 58.399% kept O HB2 TRP 51 - HD1 TRP 51 25.000% * 40.7164% (0.67 10.0 1.00 2.47 41.48) = 40.716% kept HA1 GLY 58 - HD1 TRP 51 25.000% * 0.8560% (0.41 1.0 1.00 0.69 3.15) = 0.856% HB3 HIS+ 8 - HD1 TRP 51 25.000% * 0.0289% (0.48 1.0 1.00 0.02 0.02) = 0.029% Peak 342 (1.79, 7.15, 128.34 ppm): 18 chemical-shift based assignments, quality = 0.391, support = 2.59, residual support = 24.1: HD3 PRO 52 - HD1 TRP 51 5.556% * 52.6975% (0.23 4.65 45.43) = 52.698% kept HB3 ARG+ 53 - HD1 TRP 51 5.556% * 13.2041% (0.68 0.40 0.02) = 13.204% kept HB3 LYS+ 108 - HD1 TRP 51 5.556% * 12.2054% (0.83 0.30 0.61) = 12.205% kept HG2 LYS+ 108 - HD1 TRP 51 5.556% * 11.9604% (0.64 0.38 0.61) = 11.960% kept HG2 PRO 31 - HD1 TRP 51 5.556% * 0.9636% (0.99 0.02 0.02) = 0.964% HB3 PRO 116 - HD1 TRP 51 5.556% * 0.9572% (0.98 0.02 0.02) = 0.957% HB3 LYS+ 63 - HD1 TRP 51 5.556% * 0.9466% (0.97 0.02 0.02) = 0.947% HB2 ARG+ 84 - HD1 TRP 51 5.556% * 0.9329% (0.17 0.11 0.02) = 0.933% HD2 LYS+ 110 - HD1 TRP 51 5.556% * 0.9320% (0.96 0.02 0.02) = 0.932% HB3 HIS+ 7 - HD1 TRP 51 5.556% * 0.8661% (0.89 0.02 0.02) = 0.866% HB3 LYS+ 113 - HD1 TRP 51 5.556% * 0.8377% (0.86 0.02 0.27) = 0.838% HB2 LYS+ 117 - HD1 TRP 51 5.556% * 0.8377% (0.86 0.02 0.02) = 0.838% HB3 LYS+ 117 - HD1 TRP 51 5.556% * 0.7733% (0.80 0.02 0.02) = 0.773% HB3 LYS+ 111 - HD1 TRP 51 5.556% * 0.6634% (0.68 0.02 0.02) = 0.663% HB3 LYS+ 44 - HD1 TRP 51 5.556% * 0.6634% (0.68 0.02 0.02) = 0.663% HB2 GLU- 109 - HD1 TRP 51 5.556% * 0.2408% (0.25 0.02 0.12) = 0.241% HD3 LYS+ 72 - HD1 TRP 51 5.556% * 0.1691% (0.17 0.02 0.02) = 0.169% HB2 HIS+ 7 - HD1 TRP 51 5.556% * 0.1490% (0.15 0.02 0.02) = 0.149% 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): 7 chemical-shift based assignments, quality = 0.982, support = 2.14, residual support = 38.2: * O HZ2 TRP 51 - HH2 TRP 51 14.286% * 90.7157% (0.99 10.0 2.16 41.48) = 90.716% kept HE21 GLN 16 - HH2 TRP 51 14.286% * 8.9473% (0.96 1.0 2.04 6.21) = 8.947% kept HZ PHE 34 - HH2 TRP 51 14.286% * 0.0907% (0.99 1.0 0.02 0.02) = 0.091% QE PHE 34 - HH2 TRP 51 14.286% * 0.0907% (0.99 1.0 0.02 0.02) = 0.091% QD PHE 34 - HH2 TRP 51 14.286% * 0.0592% (0.64 1.0 0.02 0.02) = 0.059% HN VAL 47 - HH2 TRP 51 14.286% * 0.0518% (0.56 1.0 0.02 0.13) = 0.052% HN ARG+ 84 - HH2 TRP 51 14.286% * 0.0446% (0.49 1.0 0.02 0.02) = 0.045% Peak 351 (6.74, 7.20, 125.26 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.3, residual support = 41.4: * O HZ3 TRP 51 - HH2 TRP 51 50.000% * 99.9200% (0.99 10.0 2.30 41.48) = 99.920% kept QE TYR 83 - HH2 TRP 51 50.000% * 0.0800% (0.79 1.0 0.02 0.02) = 0.080% Peak 352 (0.58, 7.19, 125.29 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 3.97, residual support = 18.9: T QD1 LEU 23 - HH2 TRP 51 50.000% * 90.9797% (0.88 10.00 4.30 20.74) = 90.980% kept T QD1 ILE 101 - HH2 TRP 51 50.000% * 9.0203% (0.26 10.00 0.66 0.41) = 9.020% kept Peak 353 (7.20, 7.43, 125.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 354 (7.21, 7.20, 125.10 ppm): 2 diagonal assignments: HH2 TRP 51 - HH2 TRP 51 (0.69) kept HN TRP 51 - HN TRP 51 (0.25) kept Peak 355 (7.47, 7.21, 124.95 ppm): 4 chemical-shift based assignments, quality = 0.377, support = 3.26, residual support = 24.3: HE21 GLN 16 - HN TRP 51 25.000% * 39.7611% (0.69 1.0 3.35 6.21) = 39.761% kept O HE3 TRP 51 - HH2 TRP 51 25.000% * 31.2271% (0.09 10.0 2.53 41.48) = 31.227% kept HE3 TRP 51 - HN TRP 51 25.000% * 20.0020% (0.25 1.0 4.76 41.48) = 20.002% kept HE21 GLN 16 - HH2 TRP 51 25.000% * 9.0098% (0.26 1.0 2.04 6.21) = 9.010% 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): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.33) kept Peak 359 (7.37, 7.41, 122.64 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.36) kept Peak 360 (7.37, 7.36, 122.62 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.35) kept Peak 361 (7.37, 7.32, 122.61 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.34) kept Peak 362 (7.37, 7.28, 122.66 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.31) kept Peak 363 (7.27, 7.36, 122.62 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.31) kept Peak 364 (7.37, 7.25, 122.70 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.28) kept 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): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.14) kept 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): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.12) kept Peak 373 (7.03, 6.99, 121.45 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.04) kept Peak 374 (6.99, 6.97, 121.40 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.03) kept Peak 375 (7.31, 7.30, 121.18 ppm): 2 diagonal assignments: HE21 GLN 16 - HE21 GLN 16 (0.54) kept HN ARG+ 84 - HN ARG+ 84 (0.48) 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): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.26) kept Peak 378 (7.50, 7.49, 120.20 ppm): 2 diagonal assignments: * HE3 TRP 51 - HE3 TRP 51 (0.92) kept HE21 GLN 16 - HE21 GLN 16 (0.74) kept Peak 379 (6.72, 7.49, 120.23 ppm): 4 chemical-shift based assignments, quality = 0.414, support = 2.28, residual support = 31.9: O HZ3 TRP 51 - HE3 TRP 51 25.000% * 73.7901% (0.36 10.0 2.29 41.48) = 73.790% kept QE TYR 83 - HE21 GLN 16 25.000% * 17.2577% (0.60 1.0 2.81 5.82) = 17.258% kept HZ3 TRP 51 - HE21 GLN 16 25.000% * 5.0255% (0.30 1.0 1.66 6.21) = 5.026% kept QE TYR 83 - HE3 TRP 51 25.000% * 3.9268% (0.74 1.0 0.52 0.02) = 3.927% kept Peak 380 (0.89, 7.49, 120.17 ppm): 38 chemical-shift based assignments, quality = 0.62, support = 2.01, residual support = 6.05: QG1 VAL 80 - HE21 GLN 16 2.632% * 14.9651% (0.79 2.88 8.35) = 14.965% kept QD1 LEU 67 - HE21 GLN 16 2.632% * 12.3599% (0.61 3.08 15.05) = 12.360% kept QG1 VAL 47 - HE21 GLN 16 2.632% * 12.0593% (0.66 2.75 6.91) = 12.059% kept QG2 VAL 47 - HE21 GLN 16 2.632% * 11.3626% (0.61 2.84 6.91) = 11.363% kept HG LEU 74 - HE21 GLN 16 2.632% * 6.6194% (0.43 2.35 12.10) = 6.619% kept HG13 ILE 68 - HE21 GLN 16 2.632% * 6.0766% (0.55 1.69 6.94) = 6.077% kept HG LEU 74 - HE3 TRP 51 2.632% * 6.0372% (0.53 1.74 0.78) = 6.037% kept HG2 LYS+ 78 - HE21 GLN 16 2.632% * 5.0808% (0.55 1.41 0.37) = 5.081% kept QG1 VAL 47 - HE3 TRP 51 2.632% * 3.5317% (0.82 0.65 0.13) = 3.532% kept HG2 LYS+ 78 - HE3 TRP 51 2.632% * 2.8405% (0.67 0.64 0.13) = 2.841% kept QG2 VAL 105 - HE3 TRP 51 2.632% * 2.4971% (0.85 0.45 0.11) = 2.497% kept QD1 ILE 100 - HE3 TRP 51 2.632% * 2.3299% (0.63 0.56 0.26) = 2.330% kept QG1 VAL 122 - HE21 GLN 16 2.632% * 2.2349% (0.73 0.46 0.02) = 2.235% kept QG2 VAL 87 - HE21 GLN 16 2.632% * 2.1453% (0.58 0.56 0.02) = 2.145% kept QD1 ILE 100 - HE21 GLN 16 2.632% * 1.5956% (0.51 0.48 0.38) = 1.596% kept QG2 VAL 47 - HE3 TRP 51 2.632% * 1.5492% (0.75 0.31 0.13) = 1.549% kept QG1 VAL 40 - HE21 GLN 16 2.632% * 1.4161% (0.58 0.37 0.35) = 1.416% kept QG2 VAL 87 - HE3 TRP 51 2.632% * 1.3799% (0.71 0.29 0.02) = 1.380% kept QG2 VAL 105 - HE21 GLN 16 2.632% * 1.1240% (0.69 0.25 0.02) = 1.124% kept QG2 VAL 122 - HE21 GLN 16 2.632% * 0.5634% (0.36 0.24 0.02) = 0.563% QG2 VAL 73 - HE21 GLN 16 2.632% * 0.5549% (0.14 0.60 1.72) = 0.555% QD1 LEU 90 - HE21 GLN 16 2.632% * 0.4836% (0.14 0.53 0.02) = 0.484% QG2 ILE 100 - HE21 GLN 16 2.632% * 0.2801% (0.16 0.27 0.38) = 0.280% QG1 VAL 80 - HE3 TRP 51 2.632% * 0.1280% (0.97 0.02 0.02) = 0.128% QG1 VAL 122 - HE3 TRP 51 2.632% * 0.1192% (0.90 0.02 0.02) = 0.119% QG2 VAL 125 - HE3 TRP 51 2.632% * 0.0987% (0.75 0.02 0.02) = 0.099% QD1 LEU 67 - HE3 TRP 51 2.632% * 0.0987% (0.75 0.02 0.02) = 0.099% QG1 VAL 40 - HE3 TRP 51 2.632% * 0.0938% (0.71 0.02 0.02) = 0.094% HG13 ILE 68 - HE3 TRP 51 2.632% * 0.0887% (0.67 0.02 0.02) = 0.089% QG2 VAL 125 - HE21 GLN 16 2.632% * 0.0801% (0.61 0.02 0.02) = 0.080% QG2 VAL 122 - HE3 TRP 51 2.632% * 0.0579% (0.44 0.02 0.02) = 0.058% QG2 ILE 100 - HE3 TRP 51 2.632% * 0.0256% (0.19 0.02 0.26) = 0.026% QD1 LEU 90 - HE3 TRP 51 2.632% * 0.0226% (0.17 0.02 0.02) = 0.023% HD3 LYS+ 120 - HE3 TRP 51 2.632% * 0.0226% (0.17 0.02 0.02) = 0.023% QG2 VAL 73 - HE3 TRP 51 2.632% * 0.0226% (0.17 0.02 0.02) = 0.023% QG2 VAL 99 - HE3 TRP 51 2.632% * 0.0199% (0.15 0.02 0.16) = 0.020% HD3 LYS+ 120 - HE21 GLN 16 2.632% * 0.0184% (0.14 0.02 0.15) = 0.018% QG2 VAL 99 - HE21 GLN 16 2.632% * 0.0162% (0.12 0.02 0.61) = 0.016% 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): 6 chemical-shift based assignments, quality = 0.195, support = 5.6, residual support = 190.2: HD3 PRO 52 - HE21 GLN 16 16.667% * 73.3090% (0.23 7.09 258.54) = 73.309% kept HA VAL 47 - HE21 GLN 16 16.667% * 8.3925% (0.09 2.14 6.91) = 8.392% kept HB2 LYS+ 78 - HE21 GLN 16 16.667% * 7.2882% (0.13 1.23 0.37) = 7.288% kept HA1 GLY 58 - HE21 GLN 16 16.667% * 6.5674% (0.08 1.76 1.21) = 6.567% kept HB3 ASP- 25 - HE21 GLN 16 16.667% * 2.5100% (0.12 0.46 0.02) = 2.510% kept HB3 HIS+ 8 - HE21 GLN 16 16.667% * 1.9329% (0.12 0.35 0.02) = 1.933% kept Peak 447 (3.04, 7.09, 119.91 ppm): 4 chemical-shift based assignments, quality = 0.331, support = 5.93, residual support = 200.3: HD3 PRO 52 - HE21 GLN 16 25.000% * 77.1445% (0.38 7.09 258.54) = 77.144% kept HB2 TRP 51 - HE21 GLN 16 25.000% * 11.9707% (0.16 2.64 6.21) = 11.971% kept HA1 GLY 58 - HE21 GLN 16 25.000% * 7.9153% (0.16 1.76 1.21) = 7.915% kept HB3 HIS+ 8 - HE21 GLN 16 25.000% * 2.9695% (0.29 0.35 0.02) = 2.970% kept Peak 448 (2.97, 6.92, 119.80 ppm): 10 chemical-shift based assignments, quality = 0.112, support = 5.11, residual support = 175.4: HD3 PRO 52 - HE21 GLN 16 10.000% * 67.7235% (0.12 7.09 258.54) = 67.724% kept HA1 GLY 58 - HE21 GLN 16 10.000% * 9.4705% (0.07 1.76 1.21) = 9.471% kept HE2 LYS+ 66 - HE21 GLN 16 10.000% * 6.6339% (0.12 0.73 0.02) = 6.634% kept HG3 GLU- 18 - HE21 GLN 16 10.000% * 5.6667% (0.11 0.66 1.42) = 5.667% kept HE2 LYS+ 117 - HE21 GLN 16 10.000% * 3.9091% (0.09 0.55 0.10) = 3.909% kept HE3 LYS+ 55 - HE21 GLN 16 10.000% * 3.3853% (0.06 0.77 2.71) = 3.385% kept HB2 PHE 21 - HE21 GLN 16 10.000% * 1.7464% (0.12 0.18 0.18) = 1.746% kept HB3 ASN 76 - HE21 GLN 16 10.000% * 1.2327% (0.08 0.21 0.02) = 1.233% kept HE3 LYS+ 113 - HE21 GLN 16 10.000% * 0.1507% (0.10 0.02 0.02) = 0.151% HE3 LYS+ 110 - HE21 GLN 16 10.000% * 0.0811% (0.05 0.02 0.10) = 0.081% 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): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.11) kept Peak 474 (2.17, 6.73, 118.66 ppm): 12 chemical-shift based assignments, quality = 0.575, support = 1.67, residual support = 7.23: T HD3 PRO 52 - QE TYR 83 8.333% * 61.4592% (0.45 10.00 1.70 8.88) = 61.459% kept HG3 GLN 16 - QE TYR 83 8.333% * 14.7782% (0.96 1.00 1.90 5.82) = 14.778% kept HG2 GLN 16 - QE TYR 83 8.333% * 12.7177% (0.73 1.00 2.14 5.82) = 12.718% kept HB2 ASP- 82 - QE TYR 83 8.333% * 5.9687% (0.86 1.00 0.86 2.87) = 5.969% kept HB3 GLU- 75 - QE TYR 83 8.333% * 2.0738% (0.41 1.00 0.63 0.02) = 2.074% kept HB3 LYS+ 78 - QE TYR 83 8.333% * 1.7526% (0.30 1.00 0.73 0.22) = 1.753% kept HA1 GLY 58 - QE TYR 83 8.333% * 0.7920% (0.27 1.00 0.37 0.02) = 0.792% HG2 GLN 102 - QE TYR 83 8.333% * 0.1433% (0.89 1.00 0.02 0.02) = 0.143% HG2 PRO 104 - QE TYR 83 8.333% * 0.1433% (0.89 1.00 0.02 0.02) = 0.143% HB3 PRO 104 - QE TYR 83 8.333% * 0.1127% (0.70 1.00 0.02 0.02) = 0.113% HG2 MET 126 - QE TYR 83 8.333% * 0.0346% (0.21 1.00 0.02 0.02) = 0.035% HG3 GLN 102 - QE TYR 83 8.333% * 0.0240% (0.15 1.00 0.02 0.02) = 0.024% Peak 475 (7.06, 6.73, 118.61 ppm): 3 chemical-shift based assignments, quality = 0.831, support = 1.64, residual support = 25.2: * O QD TYR 83 - QE TYR 83 33.333% * 92.8154% (0.87 10.0 1.55 26.74) = 92.815% kept HE21 GLN 16 - QE TYR 83 33.333% * 7.1389% (0.37 1.0 2.81 5.82) = 7.139% kept QE PHE 21 - QE TYR 83 33.333% * 0.0457% (0.33 1.0 0.02 0.02) = 0.046% 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): 4 chemical-shift based assignments, quality = 0.583, support = 1.64, residual support = 8.5: T HD3 PRO 52 - QE TYR 83 25.000% * 95.7730% (0.58 10.00 1.70 8.88) = 95.773% kept HA1 GLY 58 - QE TYR 83 25.000% * 2.2744% (0.63 1.00 0.37 0.02) = 2.274% kept HB3 ASP- 28 - QE TYR 83 25.000% * 1.9025% (0.92 1.00 0.21 0.02) = 1.903% kept HG2 GLU- 18 - QE TYR 83 25.000% * 0.0500% (0.25 1.00 0.02 0.32) = 0.050% Peak 480 (0.90, 6.73, 118.58 ppm): 17 chemical-shift based assignments, quality = 0.714, support = 1.2, residual support = 2.7: HG LEU 74 - QE TYR 83 5.882% * 21.6010% (0.52 2.37 11.40) = 21.601% kept QG1 VAL 47 - QE TYR 83 5.882% * 15.0794% (0.93 0.93 0.02) = 15.079% kept HG13 ILE 68 - QE TYR 83 5.882% * 14.2299% (0.87 0.94 0.89) = 14.230% kept HG2 LYS+ 78 - QE TYR 83 5.882% * 14.0867% (0.87 0.93 0.22) = 14.087% kept QD1 LEU 67 - QE TYR 83 5.882% * 12.6469% (0.91 0.80 0.35) = 12.647% kept QG1 VAL 122 - QE TYR 83 5.882% * 11.3308% (0.64 1.01 0.23) = 11.331% kept QG2 VAL 73 - QE TYR 83 5.882% * 3.8423% (0.35 0.63 0.02) = 3.842% kept QG2 VAL 122 - QE TYR 83 5.882% * 3.6665% (0.21 1.01 0.23) = 3.666% kept HD3 LYS+ 120 - QE TYR 83 5.882% * 1.8515% (0.35 0.30 0.02) = 1.851% kept QG2 VAL 105 - QE TYR 83 5.882% * 0.3266% (0.94 0.02 0.02) = 0.327% QG2 VAL 87 - QE TYR 83 5.882% * 0.3096% (0.89 0.02 0.02) = 0.310% QG1 VAL 80 - QE TYR 83 5.882% * 0.2734% (0.78 0.02 0.63) = 0.273% QD1 ILE 100 - QE TYR 83 5.882% * 0.1785% (0.51 0.02 0.02) = 0.179% QG2 VAL 125 - QE TYR 83 5.882% * 0.1593% (0.46 0.02 0.02) = 0.159% QG2 VAL 47 - QE TYR 83 5.882% * 0.1593% (0.46 0.02 0.02) = 0.159% QG1 VAL 40 - QE TYR 83 5.882% * 0.1467% (0.42 0.02 0.02) = 0.147% QG2 VAL 99 - QE TYR 83 5.882% * 0.1117% (0.32 0.02 0.02) = 0.112% 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): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.66) kept Peak 497 (7.48, 7.61, 114.92 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.34) kept Peak 498 (7.47, 7.46, 114.85 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.45) kept Peak 499 (7.34, 7.47, 114.75 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.42) kept Peak 500 (7.34, 7.33, 114.77 ppm): 2 diagonal assignments: * HZ2 TRP 51 - HZ2 TRP 51 (0.92) kept HE21 GLN 16 - HE21 GLN 16 (0.42) kept Peak 502 (7.21, 7.46, 114.83 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.33) kept Peak 503 (7.20, 7.33, 114.77 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.31) kept Reference assignment not found: HH2 TRP 51 - HZ2 TRP 51 Peak 504 (7.92, 7.87, 113.92 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.25) kept 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): 2 chemical-shift based assignments, quality = 0.518, support = 2.8, residual support = 39.9: * HA PHE 34 - QD PHE 34 50.000% * 99.7636% (0.52 2.81 40.04) = 99.764% kept HA ILE 68 - QD PHE 34 50.000% * 0.2364% (0.17 0.02 0.02) = 0.236% Peak 518 (7.04, 6.85, 129.44 ppm): 3 chemical-shift based assignments, quality = 0.962, support = 0.991, residual support = 21.5: * O QE PHE 21 - HZ PHE 21 33.333% * 98.6552% (0.97 10.0 1.00 21.79) = 98.655% kept HE21 GLN 16 - HZ PHE 21 33.333% * 1.2401% (0.32 1.0 0.38 0.18) = 1.240% kept QD TYR 83 - HZ PHE 21 33.333% * 0.1047% (0.52 1.0 0.02 0.02) = 0.105% Peak 519 (6.74, 7.05, 133.60 ppm): 2 chemical-shift based assignments, quality = 0.814, support = 1.52, residual support = 26.2: * O QE TYR 83 - QD TYR 83 50.000% * 97.9745% (0.81 10.0 1.55 26.74) = 97.975% kept HZ3 TRP 51 - QD TYR 83 50.000% * 2.0255% (0.97 1.0 0.27 0.02) = 2.025% kept Peak 522 (2.98, 7.08, 133.60 ppm): 10 chemical-shift based assignments, quality = 0.381, support = 2.06, residual support = 8.27: T HD3 PRO 52 - QD TYR 83 10.000% * 92.9493% (0.38 10.00 2.16 8.88) = 92.949% kept HE2 LYS+ 66 - QD TYR 83 10.000% * 3.5030% (0.38 1.00 0.76 0.11) = 3.503% kept HG3 GLU- 18 - QD TYR 83 10.000% * 2.9747% (0.39 1.00 0.63 0.32) = 2.975% kept HE3 LYS+ 113 - QD TYR 83 10.000% * 0.0954% (0.39 1.00 0.02 0.02) = 0.095% HE2 LYS+ 117 - QD TYR 83 10.000% * 0.0948% (0.39 1.00 0.02 0.02) = 0.095% HB3 ASN 76 - QD TYR 83 10.000% * 0.0905% (0.37 1.00 0.02 0.02) = 0.090% HB2 PHE 21 - QD TYR 83 10.000% * 0.0858% (0.35 1.00 0.02 0.02) = 0.086% HE3 LYS+ 55 - QD TYR 83 10.000% * 0.0799% (0.33 1.00 0.02 0.02) = 0.080% HE3 LYS+ 110 - QD TYR 83 10.000% * 0.0766% (0.32 1.00 0.02 0.02) = 0.077% HA1 GLY 58 - QD TYR 83 10.000% * 0.0502% (0.21 1.00 0.02 0.02) = 0.050% Peak 523 (3.86, 7.32, 133.43 ppm): 11 chemical-shift based assignments, quality = 0.688, support = 2.35, residual support = 9.43: T HD3 PRO 52 - QD PHE 34 9.091% * 97.6173% (0.70 10.00 2.41 9.66) = 97.617% kept HA LYS+ 44 - QD PHE 34 9.091% * 1.1144% (0.61 1.00 0.26 0.02) = 1.114% kept T HA ILE 48 - QD PHE 34 9.091% * 0.6398% (0.46 10.00 0.02 0.02) = 0.640% HB3 SER 88 - QD PHE 34 9.091% * 0.1354% (0.97 1.00 0.02 0.02) = 0.135% HA VAL 87 - QD PHE 34 9.091% * 0.1307% (0.93 1.00 0.02 0.02) = 0.131% HD3 PRO 86 - QD PHE 34 9.091% * 0.1198% (0.86 1.00 0.02 0.02) = 0.120% HB2 SER 85 - QD PHE 34 9.091% * 0.0894% (0.64 1.00 0.02 0.02) = 0.089% HA VAL 125 - QD PHE 34 9.091% * 0.0519% (0.37 1.00 0.02 0.02) = 0.052% HD2 PRO 116 - QD PHE 34 9.091% * 0.0426% (0.30 1.00 0.02 0.02) = 0.043% HD2 PRO 86 - QD PHE 34 9.091% * 0.0345% (0.25 1.00 0.02 0.02) = 0.034% HA VAL 13 - QD PHE 34 9.091% * 0.0242% (0.17 1.00 0.02 0.02) = 0.024% Peak 524 (8.75, 7.32, 133.43 ppm): 4 chemical-shift based assignments, quality = 0.629, support = 4.62, residual support = 39.4: * HN PHE 34 - QD PHE 34 25.000% * 98.4897% (0.64 4.69 40.04) = 98.490% kept HN VAL 62 - QD PHE 34 25.000% * 0.5424% (0.82 0.02 0.02) = 0.542% HN ILE 101 - QD PHE 34 25.000% * 0.4963% (0.75 0.02 0.02) = 0.496% HN GLU- 56 - QD PHE 34 25.000% * 0.4716% (0.72 0.02 0.02) = 0.472% Peak 525 (3.69, 7.15, 128.34 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 4.36, residual support = 45.1: T HD3 PRO 52 - HD1 TRP 51 16.667% * 84.8121% (0.80 10.00 4.65 45.43) = 84.812% kept HD2 PRO 52 - HD1 TRP 51 16.667% * 14.5480% (0.97 1.00 2.85 45.43) = 14.548% kept HA ILE 48 - HD1 TRP 51 16.667% * 0.4102% (0.98 1.00 0.08 0.02) = 0.410% HA LYS+ 81 - HD1 TRP 51 16.667% * 0.0925% (0.88 1.00 0.02 0.02) = 0.092% HA SER 27 - HD1 TRP 51 16.667% * 0.0788% (0.75 1.00 0.02 0.02) = 0.079% HB2 HIS+ 4 - HD1 TRP 51 16.667% * 0.0584% (0.55 1.00 0.02 0.02) = 0.058% Peak 526 (9.50, 7.33, 114.77 ppm): 6 chemical-shift based assignments, quality = 0.951, support = 2.39, residual support = 39.7: * O HE1 TRP 51 - HZ2 TRP 51 16.667% * 95.0179% (0.98 10.0 2.44 41.48) = 95.018% kept HE1 TRP 51 - HE21 GLN 16 16.667% * 3.8558% (0.43 1.0 1.86 6.21) = 3.856% kept HN ALA 70 - HE21 GLN 16 16.667% * 1.0139% (0.39 1.0 0.53 0.99) = 1.014% kept HN ALA 70 - HZ2 TRP 51 16.667% * 0.0869% (0.90 1.0 0.02 0.02) = 0.087% HE1 TRP 51 - HN ILE 48 16.667% * 0.0133% (0.14 1.0 0.02 0.02) = 0.013% HN ALA 70 - HN ILE 48 16.667% * 0.0122% (0.13 1.0 0.02 0.02) = 0.012% Peak 527 (1.96, 7.33, 114.77 ppm): 33 chemical-shift based assignments, quality = 0.312, support = 3.25, residual support = 78.5: HD3 PRO 52 - HZ2 TRP 51 3.030% * 29.8917% (0.33 3.73 45.43) = 29.892% kept HD3 PRO 52 - HE21 GLN 16 3.030% * 24.8409% (0.14 7.09 258.54) = 24.841% kept HG3 PRO 104 - HZ2 TRP 51 3.030% * 10.9142% (0.87 0.52 0.02) = 10.914% kept HB3 LYS+ 55 - HE21 GLN 16 3.030% * 7.9431% (0.20 1.68 2.71) = 7.943% kept HG3 PRO 116 - HE21 GLN 16 3.030% * 6.2050% (0.36 0.70 0.02) = 6.205% kept HG3 PRO 31 - HE21 GLN 16 3.030% * 3.8514% (0.23 0.69 0.13) = 3.851% kept HB2 GLU- 75 - HE21 GLN 16 3.030% * 3.2350% (0.12 1.10 0.02) = 3.235% kept HB VAL 13 - HE21 GLN 16 3.030% * 2.7597% (0.38 0.30 0.02) = 2.760% kept HD3 PRO 52 - HN ILE 48 3.030% * 2.7307% (0.05 2.43 18.33) = 2.731% kept HG3 PRO 31 - HZ2 TRP 51 3.030% * 2.2110% (0.53 0.17 0.02) = 2.211% kept HG3 PRO 104 - HE21 GLN 16 3.030% * 2.1590% (0.38 0.24 0.02) = 2.159% kept HB3 GLU- 109 - HZ2 TRP 51 3.030% * 0.4569% (0.94 0.02 0.12) = 0.457% HB VAL 122 - HZ2 TRP 51 3.030% * 0.4459% (0.92 0.02 0.02) = 0.446% HB VAL 13 - HZ2 TRP 51 3.030% * 0.4190% (0.87 0.02 2.00) = 0.419% HG3 PRO 116 - HZ2 TRP 51 3.030% * 0.4034% (0.83 0.02 0.02) = 0.403% HB3 LYS+ 55 - HZ2 TRP 51 3.030% * 0.2165% (0.45 0.02 0.02) = 0.217% HB3 GLU- 109 - HE21 GLN 16 3.030% * 0.1996% (0.41 0.02 0.02) = 0.200% HB VAL 122 - HE21 GLN 16 3.030% * 0.1948% (0.40 0.02 0.02) = 0.195% HB2 LYS+ 108 - HZ2 TRP 51 3.030% * 0.1813% (0.37 0.02 0.61) = 0.181% HB2 GLU- 75 - HZ2 TRP 51 3.030% * 0.1343% (0.28 0.02 0.02) = 0.134% HB2 LYS+ 108 - HE21 GLN 16 3.030% * 0.0792% (0.16 0.02 0.38) = 0.079% HG2 PRO 112 - HZ2 TRP 51 3.030% * 0.0745% (0.15 0.02 0.02) = 0.075% HB3 GLU- 109 - HN ILE 48 3.030% * 0.0639% (0.13 0.02 0.02) = 0.064% HB VAL 122 - HN ILE 48 3.030% * 0.0623% (0.13 0.02 0.02) = 0.062% HG3 PRO 104 - HN ILE 48 3.030% * 0.0586% (0.12 0.02 0.02) = 0.059% HB VAL 13 - HN ILE 48 3.030% * 0.0586% (0.12 0.02 0.02) = 0.059% HG3 PRO 116 - HN ILE 48 3.030% * 0.0564% (0.12 0.02 0.02) = 0.056% HG3 PRO 31 - HN ILE 48 3.030% * 0.0355% (0.07 0.02 0.02) = 0.036% HG2 PRO 112 - HE21 GLN 16 3.030% * 0.0326% (0.07 0.02 0.02) = 0.033% HB3 LYS+ 55 - HN ILE 48 3.030% * 0.0303% (0.06 0.02 0.02) = 0.030% HB2 LYS+ 108 - HN ILE 48 3.030% * 0.0253% (0.05 0.02 0.02) = 0.025% HB2 GLU- 75 - HN ILE 48 3.030% * 0.0188% (0.04 0.02 0.02) = 0.019% HG2 PRO 112 - HN ILE 48 3.030% * 0.0104% (0.02 0.02 0.02) = 0.010% Peak 528 (0.58, 7.33, 114.77 ppm): 6 chemical-shift based assignments, quality = 0.643, support = 3.83, residual support = 18.3: QD1 LEU 23 - HZ2 TRP 51 16.667% * 65.3861% (0.80 3.59 20.74) = 65.386% kept QD1 LEU 23 - HE21 GLN 16 16.667% * 34.2685% (0.35 4.31 13.83) = 34.268% kept QD1 ILE 101 - HZ2 TRP 51 16.667% * 0.1868% (0.41 0.02 0.41) = 0.187% QD1 ILE 101 - HE21 GLN 16 16.667% * 0.0816% (0.18 0.02 0.46) = 0.082% QD1 LEU 23 - HN ILE 48 16.667% * 0.0509% (0.11 0.02 0.02) = 0.051% QD1 ILE 101 - HN ILE 48 16.667% * 0.0261% (0.06 0.02 0.02) = 0.026% Peak 529 (4.39, 7.15, 128.34 ppm): 13 chemical-shift based assignments, quality = 0.54, support = 3.94, residual support = 40.5: T HD3 PRO 52 - HD1 TRP 51 7.692% * 61.7813% (0.33 10.00 4.65 45.43) = 61.781% kept * HA TRP 51 - HD1 TRP 51 7.692% * 29.9402% (0.92 1.00 3.42 41.48) = 29.940% kept HA VAL 73 - HD1 TRP 51 7.692% * 6.2111% (0.96 1.00 0.69 0.02) = 6.211% kept HA2 GLY 26 - HD1 TRP 51 7.692% * 1.2016% (0.24 1.00 0.52 0.02) = 1.202% kept HA SER 88 - HD1 TRP 51 7.692% * 0.1789% (0.94 1.00 0.02 0.02) = 0.179% HA ASN 57 - HD1 TRP 51 7.692% * 0.1416% (0.75 1.00 0.02 0.02) = 0.142% HA ALA 37 - HD1 TRP 51 7.692% * 0.1346% (0.71 1.00 0.02 0.02) = 0.135% HA LYS+ 60 - HD1 TRP 51 7.692% * 0.1199% (0.63 1.00 0.02 0.02) = 0.120% HA THR 38 - HD1 TRP 51 7.692% * 0.0975% (0.51 1.00 0.02 0.02) = 0.098% HB3 HIS+ 4 - HD1 TRP 51 7.692% * 0.0632% (0.33 1.00 0.02 0.02) = 0.063% HA THR 24 - HD1 TRP 51 7.692% * 0.0515% (0.27 1.00 0.02 0.02) = 0.052% HA HIS+ 14 - HD1 TRP 51 7.692% * 0.0462% (0.24 1.00 0.02 0.02) = 0.046% HA LYS+ 117 - HD1 TRP 51 7.692% * 0.0325% (0.17 1.00 0.02 0.02) = 0.032% Peak 530 (3.04, 7.49, 120.17 ppm): 8 chemical-shift based assignments, quality = 0.689, support = 3.86, residual support = 89.6: O HB2 TRP 51 - HE3 TRP 51 12.500% * 49.8060% (0.59 10.0 2.40 41.48) = 49.806% kept HD3 PRO 52 - HE21 GLN 16 12.500% * 23.2933% (0.78 1.0 7.09 258.54) = 23.293% kept HD3 PRO 52 - HE3 TRP 51 12.500% * 18.3704% (0.96 1.0 4.54 45.43) = 18.370% kept HB2 TRP 51 - HE21 GLN 16 12.500% * 5.3381% (0.48 1.0 2.64 6.21) = 5.338% kept HA1 GLY 58 - HE21 GLN 16 12.500% * 2.4466% (0.33 1.0 1.76 1.21) = 2.447% kept HB3 HIS+ 8 - HE21 GLN 16 12.500% * 0.6649% (0.45 1.0 0.35 0.02) = 0.665% HB3 HIS+ 8 - HE3 TRP 51 12.500% * 0.0465% (0.55 1.0 0.02 0.02) = 0.046% HA1 GLY 58 - HE3 TRP 51 12.500% * 0.0342% (0.41 1.0 0.02 3.15) = 0.034% Peak 531 (3.69, 7.49, 120.17 ppm): 12 chemical-shift based assignments, quality = 0.777, support = 4.42, residual support = 114.4: HD3 PRO 52 - HE21 GLN 16 8.333% * 27.2367% (0.65 7.09 258.54) = 27.237% kept HD3 PRO 52 - HE3 TRP 51 8.333% * 21.4805% (0.80 4.54 45.43) = 21.480% kept HA ILE 48 - HE21 GLN 16 8.333% * 20.6205% (0.79 4.41 20.19) = 20.621% kept HD2 PRO 52 - HE3 TRP 51 8.333% * 14.1290% (0.97 2.48 45.43) = 14.129% kept HD2 PRO 52 - HE21 GLN 16 8.333% * 9.1224% (0.79 1.97 258.54) = 9.122% kept HA LYS+ 81 - HE21 GLN 16 8.333% * 5.6603% (0.71 1.35 1.17) = 5.660% kept HA ILE 48 - HE3 TRP 51 8.333% * 1.3700% (0.98 0.24 0.02) = 1.370% kept HA LYS+ 81 - HE3 TRP 51 8.333% * 0.1032% (0.88 0.02 0.02) = 0.103% HA SER 27 - HE3 TRP 51 8.333% * 0.0880% (0.75 0.02 0.02) = 0.088% HA SER 27 - HE21 GLN 16 8.333% * 0.0714% (0.61 0.02 0.02) = 0.071% HB2 HIS+ 4 - HE3 TRP 51 8.333% * 0.0652% (0.55 0.02 0.02) = 0.065% HB2 HIS+ 4 - HE21 GLN 16 8.333% * 0.0529% (0.45 0.02 0.02) = 0.053% Peak 532 (4.40, 7.49, 120.17 ppm): 24 chemical-shift based assignments, quality = 0.456, support = 3.17, residual support = 62.0: HD3 PRO 52 - HE21 GLN 16 4.167% * 18.3252% (0.26 7.09 258.54) = 18.325% kept HA TRP 51 - HE3 TRP 51 4.167% * 16.5635% (0.51 3.23 41.48) = 16.564% kept HD3 PRO 52 - HE3 TRP 51 4.167% * 14.4523% (0.32 4.54 45.43) = 14.452% kept HA TRP 51 - HE21 GLN 16 4.167% * 11.1826% (0.42 2.68 6.21) = 11.183% kept HA VAL 73 - HE21 GLN 16 4.167% * 9.4440% (0.75 1.26 1.72) = 9.444% kept HA THR 24 - HE21 GLN 16 4.167% * 8.3022% (0.58 1.44 2.43) = 8.302% kept HA SER 88 - HE21 GLN 16 4.167% * 5.5900% (0.69 0.81 0.12) = 5.590% kept HA VAL 73 - HE3 TRP 51 4.167% * 3.3962% (0.93 0.37 0.02) = 3.396% kept HA HIS+ 14 - HE21 GLN 16 4.167% * 3.0818% (0.55 0.57 2.43) = 3.082% kept HA LYS+ 66 - HE21 GLN 16 4.167% * 2.5902% (0.36 0.73 0.02) = 2.590% kept HA ASN 57 - HE21 GLN 16 4.167% * 1.7368% (0.25 0.71 0.02) = 1.737% kept HA THR 38 - HE21 GLN 16 4.167% * 1.6696% (0.12 1.36 1.97) = 1.670% kept HA LYS+ 60 - HE21 GLN 16 4.167% * 1.2099% (0.18 0.69 0.12) = 1.210% kept HA THR 24 - HE3 TRP 51 4.167% * 1.0475% (0.71 0.15 0.02) = 1.047% kept HA ALA 37 - HE21 GLN 16 4.167% * 0.6703% (0.22 0.30 0.02) = 0.670% HA SER 88 - HE3 TRP 51 4.167% * 0.1693% (0.85 0.02 0.02) = 0.169% HA HIS+ 14 - HE3 TRP 51 4.167% * 0.1341% (0.67 0.02 0.02) = 0.134% HA LYS+ 66 - HE3 TRP 51 4.167% * 0.0875% (0.44 0.02 0.02) = 0.088% HA CYS 121 - HE3 TRP 51 4.167% * 0.0875% (0.44 0.02 0.02) = 0.088% HA CYS 121 - HE21 GLN 16 4.167% * 0.0711% (0.36 0.02 0.02) = 0.071% HA ASN 57 - HE3 TRP 51 4.167% * 0.0603% (0.30 0.02 0.02) = 0.060% HA ALA 37 - HE3 TRP 51 4.167% * 0.0543% (0.27 0.02 0.02) = 0.054% HA LYS+ 60 - HE3 TRP 51 4.167% * 0.0435% (0.22 0.02 0.02) = 0.043% HA THR 38 - HE3 TRP 51 4.167% * 0.0301% (0.15 0.02 0.02) = 0.030% Peak 533 (6.92, 6.92, 119.80 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.02) kept Peak 534 (7.01, 7.00, 119.86 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.06) kept Peak 535 (7.09, 7.09, 119.91 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.17) kept Peak 536 (8.10, 6.73, 118.61 ppm): 9 chemical-shift based assignments, quality = 0.603, support = 0.943, residual support = 2.35: HN VAL 122 - QE TYR 83 11.111% * 41.0147% (0.95 0.61 0.23) = 41.015% kept HE22 GLN 16 - QE TYR 83 11.111% * 38.2036% (0.34 1.57 5.82) = 38.204% kept HN CYS 121 - QE TYR 83 11.111% * 16.2714% (0.40 0.58 0.25) = 16.271% kept HN HIS+ 3 - QE TYR 83 11.111% * 1.1437% (0.81 0.02 0.02) = 1.144% kept HN GLY 2 - QE TYR 83 11.111% * 1.1437% (0.81 0.02 0.02) = 1.144% kept HN SER 88 - QE TYR 83 11.111% * 0.7752% (0.55 0.02 0.02) = 0.775% HN LYS+ 110 - QE TYR 83 11.111% * 0.6139% (0.43 0.02 0.02) = 0.614% HN GLY 26 - QE TYR 83 11.111% * 0.5629% (0.40 0.02 0.02) = 0.563% HN HIS+ 5 - QE TYR 83 11.111% * 0.2710% (0.19 0.02 0.02) = 0.271% 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): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.44) kept Peak 540 (0.69, 6.94, 119.36 ppm): 9 chemical-shift based assignments, quality = 0.116, support = 2.42, residual support = 10.1: HG LEU 67 - HE21 GLN 16 11.111% * 30.8723% (0.14 2.91 15.05) = 30.872% kept QG2 ILE 48 - HE21 GLN 16 11.111% * 22.4909% (0.07 4.24 20.19) = 22.491% kept QD1 ILE 19 - HE21 GLN 16 11.111% * 16.4374% (0.15 1.47 1.44) = 16.437% kept HG2 PRO 59 - HE21 GLN 16 11.111% * 12.4744% (0.14 1.21 0.75) = 12.474% kept QG1 VAL 62 - HE21 GLN 16 11.111% * 7.2556% (0.06 1.63 6.77) = 7.256% kept HG12 ILE 19 - HE21 GLN 16 11.111% * 7.1869% (0.14 0.70 1.44) = 7.187% kept QG2 ILE 101 - HE21 GLN 16 11.111% * 1.6136% (0.09 0.24 0.46) = 1.614% kept QG2 VAL 94 - HE21 GLN 16 11.111% * 0.8673% (0.14 0.08 0.02) = 0.867% HB2 LEU 9 - HE21 GLN 16 11.111% * 0.8016% (0.14 0.08 0.02) = 0.802% Peak 541 (1.23, 6.94, 119.36 ppm): 2 chemical-shift based assignments, quality = 0.138, support = 2.34, residual support = 12.0: HG LEU 74 - HE21 GLN 16 50.000% * 99.4579% (0.14 2.35 12.10) = 99.458% kept HD2 LYS+ 111 - HE21 GLN 16 50.000% * 0.5421% (0.09 0.02 0.02) = 0.542% Peak 542 (1.64, 6.94, 119.36 ppm): 14 chemical-shift based assignments, quality = 0.101, support = 2.92, residual support = 49.2: HB2 LEU 67 - HE21 GLN 16 7.143% * 32.1985% (0.13 3.05 15.05) = 32.199% kept HG LEU 23 - HE21 GLN 16 7.143% * 26.4085% (0.14 2.31 13.83) = 26.409% kept HD3 PRO 52 - HE21 GLN 16 7.143% * 15.7214% (0.03 7.09 258.54) = 15.721% kept HB3 ARG+ 22 - HE21 GLN 16 7.143% * 8.9626% (0.11 0.99 0.02) = 8.963% kept HG3 LYS+ 78 - HE21 GLN 16 7.143% * 8.0405% (0.08 1.25 0.37) = 8.040% kept HB ILE 100 - HE21 GLN 16 7.143% * 2.5320% (0.12 0.25 0.38) = 2.532% kept HG3 ARG+ 84 - HE21 GLN 16 7.143% * 1.5678% (0.06 0.32 0.02) = 1.568% kept HD3 LYS+ 66 - HE21 GLN 16 7.143% * 1.4807% (0.02 0.73 0.02) = 1.481% kept HB3 MET 97 - HE21 GLN 16 7.143% * 0.9052% (0.10 0.11 0.19) = 0.905% HG2 LYS+ 110 - HE21 GLN 16 7.143% * 0.6427% (0.03 0.25 0.10) = 0.643% HG3 LYS+ 110 - HE21 GLN 16 7.143% * 0.5717% (0.03 0.25 0.10) = 0.572% HB2 HIS+ 8 - HE21 GLN 16 7.143% * 0.5213% (0.06 0.11 0.02) = 0.521% HD2 LYS+ 120 - HE21 GLN 16 7.143% * 0.2362% (0.14 0.02 0.15) = 0.236% HG12 ILE 101 - HE21 GLN 16 7.143% * 0.2109% (0.13 0.02 0.46) = 0.211% Peak 543 (3.12, 6.94, 119.36 ppm): 9 chemical-shift based assignments, quality = 0.143, support = 5.57, residual support = 194.7: HD3 PRO 52 - HE21 GLN 16 11.111% * 75.2578% (0.16 7.09 258.54) = 75.258% kept HE3 LYS+ 81 - HE21 GLN 16 11.111% * 9.1924% (0.16 0.87 1.17) = 9.192% kept HE3 LYS+ 117 - HE21 GLN 16 11.111% * 5.3624% (0.14 0.55 0.10) = 5.362% kept HA1 GLY 58 - HE21 GLN 16 11.111% * 5.1063% (0.04 1.76 1.21) = 5.106% kept HD2 ARG+ 53 - HE21 GLN 16 11.111% * 3.1222% (0.04 1.18 0.15) = 3.122% kept HD3 PRO 35 - HE21 GLN 16 11.111% * 0.8403% (0.02 0.51 0.02) = 0.840% HE3 LYS+ 72 - HE21 GLN 16 11.111% * 0.8186% (0.15 0.08 0.02) = 0.819% HE3 LYS+ 108 - HE21 GLN 16 11.111% * 0.1965% (0.14 0.02 0.38) = 0.196% HB3 HIS+ 98 - HE21 GLN 16 11.111% * 0.1036% (0.08 0.02 0.02) = 0.104% Peak 544 (4.98, 6.94, 119.36 ppm): 2 chemical-shift based assignments, quality = 0.0692, support = 1.18, residual support = 7.06: HA ILE 68 - HE21 GLN 16 50.000% * 66.0847% (0.09 1.01 6.94) = 66.085% kept HA PHE 34 - HE21 GLN 16 50.000% * 33.9153% (0.03 1.49 7.29) = 33.915% kept Peak 545 (6.94, 6.94, 119.36 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.03) kept Peak 546 (3.95, 6.73, 118.60 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 1.57, residual support = 8.17: T HD3 PRO 52 - QE TYR 83 10.000% * 87.8976% (0.59 10.00 1.70 8.88) = 87.898% kept HA VAL 122 - QE TYR 83 10.000% * 3.3561% (0.52 1.00 0.73 0.23) = 3.356% kept HA LEU 74 - QE TYR 83 10.000% * 3.0868% (0.31 1.00 1.12 11.40) = 3.087% kept HB3 CYS 121 - QE TYR 83 10.000% * 2.7921% (0.41 1.00 0.77 0.25) = 2.792% kept HB3 SER 77 - QE TYR 83 10.000% * 1.4690% (0.81 1.00 0.21 0.02) = 1.469% kept HA LYS+ 44 - QE TYR 83 10.000% * 0.9400% (0.88 1.00 0.12 0.02) = 0.940% HA1 GLY 114 - QE TYR 83 10.000% * 0.1605% (0.91 1.00 0.02 0.02) = 0.160% HA ILE 48 - QE TYR 83 10.000% * 0.1353% (0.15 1.00 0.10 0.02) = 0.135% HA ALA 93 - QE TYR 83 10.000% * 0.1176% (0.67 1.00 0.02 0.02) = 0.118% HB THR 96 - QE TYR 83 10.000% * 0.0450% (0.25 1.00 0.02 0.02) = 0.045% Peak 547 (4.70, 6.73, 118.60 ppm): 7 chemical-shift based assignments, quality = 0.397, support = 1.72, residual support = 8.82: T HD3 PRO 52 - QE TYR 83 14.286% * 54.0347% (0.16 10.00 1.70 8.88) = 54.035% kept HA GLN 16 - QE TYR 83 14.286% * 32.4898% (0.79 1.00 2.09 5.82) = 32.490% kept HA TYR 83 - QE TYR 83 14.286% * 7.9569% (0.28 1.00 1.44 26.74) = 7.957% kept HA ASN 119 - QE TYR 83 14.286% * 4.2910% (0.67 1.00 0.33 0.02) = 4.291% kept HA2 GLY 30 - QE TYR 83 14.286% * 0.8610% (0.41 1.00 0.11 0.02) = 0.861% HA THR 61 - QE TYR 83 14.286% * 0.2869% (0.73 1.00 0.02 0.02) = 0.287% HA PRO 31 - QE TYR 83 14.286% * 0.0798% (0.20 1.00 0.02 0.02) = 0.080% Peak 548 (0.46, 6.73, 118.58 ppm): 3 chemical-shift based assignments, quality = 0.732, support = 1.86, residual support = 7.05: QD2 LEU 74 - QE TYR 83 33.333% * 59.1858% (0.72 2.52 11.40) = 59.186% kept QG2 ILE 68 - QE TYR 83 33.333% * 26.6210% (0.75 1.08 0.89) = 26.621% kept QD2 LEU 43 - QE TYR 83 33.333% * 14.1932% (0.75 0.58 0.50) = 14.193% kept Peak 549 (-0.05, 6.73, 118.58 ppm): 1 chemical-shift based assignment, quality = 0.682, support = 2.29, residual support = 11.4: T QD1 LEU 74 - QE TYR 83 100.000% *100.0000% (0.68 10.00 2.29 11.40) = 100.000% kept Peak 550 (2.32, 7.06, 133.69 ppm): 7 chemical-shift based assignments, quality = 0.651, support = 3.04, residual support = 25.2: O HB2 TYR 83 - QD TYR 83 14.286% * 91.3634% (0.66 10.0 3.13 26.74) = 91.363% kept HD3 PRO 52 - QD TYR 83 14.286% * 8.2482% (0.55 1.0 2.16 8.88) = 8.248% kept HB3 PRO 86 - QD TYR 83 14.286% * 0.1318% (0.96 1.0 0.02 0.02) = 0.132% HG3 GLU- 64 - QD TYR 83 14.286% * 0.0966% (0.70 1.0 0.02 0.02) = 0.097% HA1 GLY 58 - QD TYR 83 14.286% * 0.0722% (0.52 1.0 0.02 0.02) = 0.072% HB2 PRO 86 - QD TYR 83 14.286% * 0.0547% (0.40 1.0 0.02 0.02) = 0.055% HB2 HIS+ 3 - QD TYR 83 14.286% * 0.0332% (0.24 1.0 0.02 0.02) = 0.033% Peak 551 (1.68, 7.06, 133.69 ppm): 11 chemical-shift based assignments, quality = 0.406, support = 1.67, residual support = 5.14: T HD3 PRO 52 - QD TYR 83 9.091% * 54.3578% (0.18 10.00 2.16 8.88) = 54.358% kept HG3 ARG+ 84 - QD TYR 83 9.091% * 11.7168% (0.33 1.00 2.35 2.10) = 11.717% kept HG2 LYS+ 66 - QD TYR 83 9.091% * 8.9326% (0.77 1.00 0.76 0.11) = 8.933% kept HB3 GLU- 18 - QD TYR 83 9.091% * 8.6530% (0.93 1.00 0.61 0.32) = 8.653% kept HB2 GLU- 18 - QD TYR 83 9.091% * 8.5137% (0.91 1.00 0.62 0.32) = 8.514% kept HD3 LYS+ 66 - QD TYR 83 9.091% * 6.8762% (0.62 1.00 0.73 0.11) = 6.876% kept HB VAL 99 - QD TYR 83 9.091% * 0.2824% (0.93 1.00 0.02 0.02) = 0.282% HD3 LYS+ 55 - QD TYR 83 9.091% * 0.2824% (0.93 1.00 0.02 0.02) = 0.282% HB3 MET 126 - QD TYR 83 9.091% * 0.2343% (0.77 1.00 0.02 0.02) = 0.234% HB2 HIS+ 8 - QD TYR 83 9.091% * 0.0998% (0.33 1.00 0.02 0.02) = 0.100% HB3 MET 97 - QD TYR 83 9.091% * 0.0512% (0.17 1.00 0.02 0.02) = 0.051% Peak 552 (0.90, 7.06, 133.69 ppm): 16 chemical-shift based assignments, quality = 0.739, support = 1.34, residual support = 3.33: HG LEU 74 - QD TYR 83 6.250% * 26.1304% (0.55 2.54 11.40) = 26.130% kept HG13 ILE 68 - QD TYR 83 6.250% * 23.6861% (0.96 1.32 0.89) = 23.686% kept QD1 LEU 67 - QD TYR 83 6.250% * 15.1916% (0.96 0.84 0.35) = 15.192% kept HG2 LYS+ 78 - QD TYR 83 6.250% * 12.2751% (0.96 0.69 0.22) = 12.275% kept QG1 VAL 80 - QD TYR 83 6.250% * 8.9218% (0.66 0.72 0.63) = 8.922% kept QG2 VAL 47 - QD TYR 83 6.250% * 5.8341% (0.33 0.95 0.02) = 5.834% kept QG2 VAL 73 - QD TYR 83 6.250% * 5.3913% (0.51 0.57 0.02) = 5.391% kept HD3 LYS+ 120 - QD TYR 83 6.250% * 0.7190% (0.51 0.08 0.02) = 0.719% QG2 VAL 87 - QD TYR 83 6.250% * 0.3604% (0.96 0.02 0.02) = 0.360% QG1 VAL 47 - QD TYR 83 6.250% * 0.3580% (0.96 0.02 0.02) = 0.358% QG2 VAL 105 - QD TYR 83 6.250% * 0.3540% (0.95 0.02 0.02) = 0.354% QG1 VAL 122 - QD TYR 83 6.250% * 0.1900% (0.51 0.02 0.23) = 0.190% QD1 ILE 100 - QD TYR 83 6.250% * 0.1777% (0.47 0.02 0.02) = 0.178% QG2 VAL 99 - QD TYR 83 6.250% * 0.1758% (0.47 0.02 0.02) = 0.176% QG2 VAL 125 - QD TYR 83 6.250% * 0.1232% (0.33 0.02 0.02) = 0.123% QG1 VAL 40 - QD TYR 83 6.250% * 0.1115% (0.30 0.02 0.02) = 0.111% Peak 553 (0.46, 7.06, 133.69 ppm): 3 chemical-shift based assignments, quality = 0.755, support = 1.87, residual support = 5.95: QD2 LEU 74 - QD TYR 83 33.333% * 49.0344% (0.74 2.51 11.40) = 49.034% kept QG2 ILE 68 - QD TYR 83 33.333% * 27.8201% (0.77 1.36 0.89) = 27.820% kept QD2 LEU 43 - QD TYR 83 33.333% * 23.1455% (0.77 1.13 0.50) = 23.146% kept Peak 554 (-0.05, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.7, support = 2.06, residual support = 11.4: T QD1 LEU 74 - QD TYR 83 100.000% *100.0000% (0.70 10.00 2.06 11.40) = 100.000% 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): 6 chemical-shift based assignments, quality = 0.926, support = 1.93, residual support = 38.0: O HZ3 TRP 51 - HZ2 TRP 51 16.667% * 90.4431% (0.98 10.0 1.94 41.48) = 90.443% kept QE TYR 83 - HE21 GLN 16 16.667% * 4.0220% (0.30 1.0 2.81 5.82) = 4.022% kept HZ3 TRP 51 - HE21 GLN 16 16.667% * 3.4032% (0.43 1.0 1.66 6.21) = 3.403% kept QE TYR 83 - HZ2 TRP 51 16.667% * 2.1098% (0.69 1.0 0.64 0.02) = 2.110% kept HZ3 TRP 51 - HN ILE 48 16.667% * 0.0128% (0.13 1.0 0.02 0.02) = 0.013% QE TYR 83 - HN ILE 48 16.667% * 0.0090% (0.09 1.0 0.02 0.02) = 0.009% Peak 557 (1.63, 7.19, 125.29 ppm): 13 chemical-shift based assignments, quality = 0.702, support = 1.67, residual support = 18.8: HG LEU 23 - HH2 TRP 51 7.692% * 41.6527% (0.95 1.31 20.74) = 41.653% kept HD3 PRO 52 - HH2 TRP 51 7.692% * 22.2788% (0.16 4.24 45.43) = 22.279% kept HB ILE 100 - HH2 TRP 51 7.692% * 19.5603% (0.94 0.62 0.26) = 19.560% kept HG12 ILE 101 - HH2 TRP 51 7.692% * 7.0299% (0.95 0.22 0.41) = 7.030% kept HB3 ARG+ 22 - HH2 TRP 51 7.692% * 6.5702% (0.32 0.61 0.02) = 6.570% kept HB2 LEU 67 - HH2 TRP 51 7.692% * 0.6351% (0.95 0.02 0.02) = 0.635% HD2 LYS+ 120 - HH2 TRP 51 7.692% * 0.6309% (0.94 0.02 0.02) = 0.631% HG3 LYS+ 78 - HH2 TRP 51 7.692% * 0.5317% (0.79 0.02 0.13) = 0.532% HG2 LYS+ 110 - HH2 TRP 51 7.692% * 0.3098% (0.46 0.02 0.02) = 0.310% HG3 LYS+ 110 - HH2 TRP 51 7.692% * 0.2854% (0.43 0.02 0.02) = 0.285% HB3 LEU 17 - HH2 TRP 51 7.692% * 0.1965% (0.29 0.02 0.48) = 0.196% HB3 MET 97 - HH2 TRP 51 7.692% * 0.1770% (0.26 0.02 0.02) = 0.177% HD3 LYS+ 32 - HH2 TRP 51 7.692% * 0.1417% (0.21 0.02 0.33) = 0.142% Peak 558 (1.00, 7.19, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.767, support = 0.764, residual support = 0.487: HG LEU 74 - HH2 TRP 51 25.000% * 50.4785% (0.80 0.98 0.78) = 50.478% kept QG1 VAL 99 - HH2 TRP 51 25.000% * 31.4966% (0.88 0.55 0.16) = 31.497% kept HG13 ILE 100 - HH2 TRP 51 25.000% * 16.7971% (0.46 0.56 0.26) = 16.797% kept HG2 LYS+ 20 - HH2 TRP 51 25.000% * 1.2278% (0.95 0.02 0.02) = 1.228% kept Peak 560 (7.11, 7.32, 133.43 ppm): 1 chemical-shift based assignment, quality = 0.475, support = 1.38, residual support = 7.29: HE21 GLN 16 - QD PHE 34 100.000% *100.0000% (0.47 1.38 7.29) = 100.000% kept Peak 561 (0.01, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.738, support = 3.64, residual support = 19.5: QG2 ILE 19 - QE PHE 34 100.000% *100.0000% (0.74 3.64 19.55) = 100.000% kept Peak 562 (-0.11, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 1.83, residual support = 6.51: T QD1 LEU 43 - QE PHE 34 100.000% *100.0000% (0.80 10.00 1.83 6.51) = 100.000% kept Peak 563 (0.01, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 3.13, residual support = 19.5: QG2 ILE 19 - QD PHE 34 100.000% *100.0000% (0.80 3.13 19.55) = 100.000% kept Peak 564 (-0.12, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 2.4, residual support = 6.51: T QD1 LEU 43 - QD PHE 34 100.000% *100.0000% (0.41 10.00 2.40 6.51) = 100.000% kept Peak 565 (3.16, 7.34, 131.42 ppm): 7 chemical-shift based assignments, quality = 0.893, support = 1.85, residual support = 24.3: T HB3 PHE 34 - QE PHE 34 14.286% * 49.5022% (0.90 10.00 2.05 40.04) = 49.502% kept T HD3 PRO 52 - QE PHE 34 14.286% * 46.5786% (0.95 10.00 1.78 9.66) = 46.579% kept T HA1 GLY 58 - QE PHE 34 14.286% * 2.1087% (0.21 10.00 0.37 0.02) = 2.109% kept HD3 PRO 35 - QE PHE 34 14.286% * 0.8269% (0.76 1.00 0.39 0.67) = 0.827% HD3 ARG+ 84 - QE PHE 34 14.286% * 0.5678% (0.65 1.00 0.32 0.02) = 0.568% HD2 ARG+ 53 - QE PHE 34 14.286% * 0.3962% (0.62 1.00 0.23 0.02) = 0.396% HB3 HIS+ 98 - QE PHE 34 14.286% * 0.0196% (0.36 1.00 0.02 0.02) = 0.020% Peak 566 (2.61, 7.34, 131.42 ppm): 7 chemical-shift based assignments, quality = 0.695, support = 1.76, residual support = 18.7: T HD3 PRO 52 - QE PHE 34 14.286% * 46.7960% (0.75 10.00 1.78 9.66) = 46.796% kept T HB2 PHE 34 - QE PHE 34 14.286% * 35.0978% (0.50 10.00 2.24 40.04) = 35.098% kept T HA1 GLY 58 - QE PHE 34 14.286% * 12.2453% (0.95 10.00 0.37 0.02) = 12.245% kept HE2 LYS+ 20 - QE PHE 34 14.286% * 5.6381% (0.93 1.00 1.72 1.88) = 5.638% kept HB3 ASP- 36 - QE PHE 34 14.286% * 0.1381% (0.50 1.00 0.08 0.02) = 0.138% HB2 ASP- 25 - QE PHE 34 14.286% * 0.0661% (0.94 1.00 0.02 0.02) = 0.066% HB3 ASP- 82 - QE PHE 34 14.286% * 0.0185% (0.26 1.00 0.02 0.02) = 0.019% Peak 567 (2.80, 7.34, 131.42 ppm): 10 chemical-shift based assignments, quality = 0.891, support = 1.89, residual support = 10.2: T HE3 LYS+ 32 - QE PHE 34 10.000% * 49.7934% (0.94 10.00 2.28 12.58) = 49.793% kept T HD3 PRO 52 - QE PHE 34 10.000% * 40.2289% (0.86 10.00 1.78 9.66) = 40.229% kept T HA1 GLY 58 - QE PHE 34 10.000% * 8.0666% (0.83 10.00 0.37 0.02) = 8.067% kept HA2 GLY 58 - QE PHE 34 10.000% * 1.1103% (0.95 1.00 0.44 0.02) = 1.110% kept T HE3 LYS+ 111 - QE PHE 34 10.000% * 0.4505% (0.85 10.00 0.02 0.02) = 0.451% HB3 ASN 57 - QE PHE 34 10.000% * 0.2322% (0.43 1.00 0.21 0.02) = 0.232% HB2 LEU 90 - QE PHE 34 10.000% * 0.0475% (0.90 1.00 0.02 0.02) = 0.048% HB3 ASN 89 - QE PHE 34 10.000% * 0.0325% (0.62 1.00 0.02 0.02) = 0.032% HB2 ASN 119 - QE PHE 34 10.000% * 0.0225% (0.43 1.00 0.02 0.02) = 0.023% HB3 ASN 119 - QE PHE 34 10.000% * 0.0155% (0.29 1.00 0.02 0.02) = 0.016% Peak 569 (1.32, 7.35, 131.45 ppm): 7 chemical-shift based assignments, quality = 0.62, support = 0.609, residual support = 1.09: T QB ALA 103 - QE PHE 34 14.286% * 71.1011% (0.72 10.00 0.40 0.64) = 71.101% kept HG LEU 74 - QE PHE 34 14.286% * 11.0573% (0.53 1.00 0.86 0.59) = 11.057% kept HB2 LEU 17 - QE PHE 34 14.286% * 8.2703% (0.30 1.00 1.12 5.39) = 8.270% kept HG3 LYS+ 20 - QE PHE 34 14.286% * 6.6850% (0.14 1.00 1.93 1.88) = 6.685% kept QB ALA 11 - QE PHE 34 14.286% * 2.6825% (0.46 1.00 0.24 0.02) = 2.682% kept QG2 THR 46 - QE PHE 34 14.286% * 0.1347% (0.28 1.00 0.02 0.02) = 0.135% HB2 LYS+ 55 - QE PHE 34 14.286% * 0.0692% (0.14 1.00 0.02 0.02) = 0.069% Peak 570 (1.32, 7.04, 130.39 ppm): 7 chemical-shift based assignments, quality = 0.828, support = 1.16, residual support = 2.24: T QB ALA 103 - QE PHE 21 14.286% * 85.8171% (0.88 10.00 1.11 2.06) = 85.817% kept HG LEU 74 - QE PHE 21 14.286% * 9.7096% (0.64 1.00 1.73 3.99) = 9.710% kept HB2 LEU 17 - QE PHE 21 14.286% * 2.1591% (0.37 1.00 0.67 0.02) = 2.159% kept HG3 LYS+ 20 - QE PHE 21 14.286% * 2.1271% (0.17 1.00 1.41 4.11) = 2.127% kept QB ALA 11 - QE PHE 21 14.286% * 0.0978% (0.55 1.00 0.02 0.02) = 0.098% QG2 THR 46 - QE PHE 21 14.286% * 0.0590% (0.33 1.00 0.02 0.02) = 0.059% HB2 LYS+ 55 - QE PHE 21 14.286% * 0.0303% (0.17 1.00 0.02 0.02) = 0.030% Peak 571 (1.63, 7.04, 130.39 ppm): 13 chemical-shift based assignments, quality = 0.51, support = 1.52, residual support = 8.22: HB3 ARG+ 22 - QE PHE 21 7.692% * 56.8375% (0.59 1.63 9.03) = 56.838% kept HD3 PRO 52 - QE PHE 21 7.692% * 23.1205% (0.16 2.40 13.35) = 23.121% kept HB2 LEU 67 - QE PHE 21 7.692% * 13.4366% (0.85 0.27 0.02) = 13.437% kept HD2 LYS+ 120 - QE PHE 21 7.692% * 1.0860% (0.93 0.02 0.02) = 1.086% kept HG LEU 23 - QE PHE 21 7.692% * 1.0598% (0.90 0.02 0.02) = 1.060% kept HG12 ILE 101 - QE PHE 21 7.692% * 0.9959% (0.85 0.02 0.02) = 0.996% HB ILE 100 - QE PHE 21 7.692% * 0.9590% (0.82 0.02 0.02) = 0.959% HG3 LYS+ 78 - QE PHE 21 7.692% * 0.6500% (0.55 0.02 0.02) = 0.650% HB3 MET 97 - QE PHE 21 7.692% * 0.6040% (0.52 0.02 0.61) = 0.604% HB2 HIS+ 8 - QE PHE 21 7.692% * 0.3544% (0.30 0.02 0.02) = 0.354% HG3 ARG+ 84 - QE PHE 21 7.692% * 0.3544% (0.30 0.02 0.02) = 0.354% HG2 LYS+ 110 - QE PHE 21 7.692% * 0.2863% (0.24 0.02 0.02) = 0.286% HG3 LYS+ 110 - QE PHE 21 7.692% * 0.2556% (0.22 0.02 0.02) = 0.256% Peak 572 (0.10, 7.04, 130.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 575 (0.01, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 0.402, residual support = 0.402: QG2 ILE 19 - QE PHE 21 100.000% *100.0000% (0.88 0.40 0.40) = 100.000% kept Not enough total support, support cutoff is 0.70 Peak unassigned. Peaks: selected : 241 with diagonal assignment : 39 without assignment possibility : 118 with one assignment possibility : 8 with multiple assignment possibilities : 76 with given assignment possibilities : 0 with unique volume contribution : 13 with multiple volume contributions : 71 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 120 with assignment : 121 with unique assignment : 47 with multiple assignment : 74 with reference assignment : 27 with identical reference assignment : 14 with compatible reference assignment : 12 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 94 Atoms with eliminated volume contribution > 2.5: Peak 1 (4.09, 9.49, 134.56 ppm): 8 chemical-shift based assignments, quality = 0.857, support = 2.28, residual support = 12.3: * O HA ALA 70 - HN ALA 70 12.500% * 98.7667% (0.87 10.0 2.31 12.45) = 98.767% kept HD3 PRO 52 - HN ALA 70 12.500% * 0.9249% (0.54 1.0 0.30 0.02) = 0.925% HA LYS+ 63 - HN ALA 70 12.500% * 0.0870% (0.76 1.0 0.02 0.02) = 0.087% HA LYS+ 44 - HN ALA 70 12.500% * 0.0836% (0.73 1.0 0.02 0.02) = 0.084% HA VAL 105 - HN ALA 70 12.500% * 0.0554% (0.49 1.0 0.02 0.02) = 0.055% HB2 SER 49 - HN ALA 70 12.500% * 0.0351% (0.31 1.0 0.02 0.02) = 0.035% HA THR 46 - HN ALA 70 12.500% * 0.0284% (0.25 1.0 0.02 0.02) = 0.028% HB3 SER 77 - HN ALA 70 12.500% * 0.0189% (0.17 1.0 0.02 0.02) = 0.019% Peak 2 (9.49, 9.49, 134.56 ppm): 1 diagonal assignment: * HN ALA 70 - HN ALA 70 (0.98) kept Peak 3 (4.98, 9.49, 134.56 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 2.09, residual support = 3.42: HA ILE 68 - HN ALA 70 100.000% *100.0000% (0.34 2.09 3.42) = 100.000% kept Peak 5 (4.88, 9.49, 134.56 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 2.19, residual support = 2.67: * O HA SER 69 - HN ALA 70 33.333% * 98.7442% (1.00 10.0 2.21 2.70) = 98.744% kept HA ILE 19 - HN ALA 70 33.333% * 1.2039% (0.92 1.0 0.26 0.02) = 1.204% kept HA THR 95 - HN ALA 70 33.333% * 0.0520% (0.53 1.0 0.02 0.02) = 0.052% 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 = 0.554, support = 1.05, residual support = 4.11: HA ASN 119 - HN ILE 100 14.286% * 39.7189% (1.00 0.44 0.13) = 39.719% kept HD3 PRO 52 - HN ILE 100 14.286% * 33.2893% (0.18 2.02 10.33) = 33.289% kept HA LYS+ 120 - HN ILE 100 14.286% * 21.5813% (0.25 0.96 2.84) = 21.581% kept HA THR 61 - HN ILE 100 14.286% * 1.7884% (0.99 0.02 0.02) = 1.788% kept HA GLN 16 - HN ILE 100 14.286% * 1.7414% (0.96 0.02 0.38) = 1.741% kept HA TYR 83 - HN ILE 100 14.286% * 1.3790% (0.76 0.02 0.02) = 1.379% kept HA ASP- 36 - HN ILE 100 14.286% * 0.5017% (0.28 0.02 0.02) = 0.502% Peak 8 (0.90, 9.25, 131.84 ppm): 16 chemical-shift based assignments, quality = 0.535, support = 2.59, residual support = 9.25: QD1 ILE 100 - HN ILE 100 6.250% * 34.4069% (0.49 3.78 19.55) = 34.407% kept * QG2 VAL 99 - HN ILE 100 6.250% * 29.7818% (0.48 3.31 6.27) = 29.782% kept HG LEU 74 - HN ILE 100 6.250% * 12.8687% (0.57 1.22 2.94) = 12.869% kept HD3 LYS+ 120 - HN ILE 100 6.250% * 9.7830% (0.52 1.01 2.84) = 9.783% kept QD1 LEU 67 - HN ILE 100 6.250% * 9.1900% (1.00 0.50 0.02) = 9.190% kept QG2 VAL 73 - HN ILE 100 6.250% * 1.3237% (0.52 0.14 0.02) = 1.324% kept QG2 VAL 87 - HN ILE 100 6.250% * 0.3690% (0.99 0.02 0.02) = 0.369% HG2 LYS+ 78 - HN ILE 100 6.250% * 0.3665% (0.99 0.02 0.02) = 0.367% QG1 VAL 47 - HN ILE 100 6.250% * 0.3665% (0.99 0.02 0.02) = 0.367% HG13 ILE 68 - HN ILE 100 6.250% * 0.3665% (0.99 0.02 0.97) = 0.367% QG2 VAL 105 - HN ILE 100 6.250% * 0.3625% (0.98 0.02 0.02) = 0.362% QG1 VAL 80 - HN ILE 100 6.250% * 0.2540% (0.68 0.02 0.02) = 0.254% QG1 VAL 122 - HN ILE 100 6.250% * 0.1946% (0.52 0.02 0.02) = 0.195% QG2 VAL 125 - HN ILE 100 6.250% * 0.1261% (0.34 0.02 0.02) = 0.126% QG2 VAL 47 - HN ILE 100 6.250% * 0.1261% (0.34 0.02 0.02) = 0.126% QG1 VAL 40 - HN ILE 100 6.250% * 0.1141% (0.31 0.02 0.02) = 0.114% Peak 9 (1.64, 9.25, 131.84 ppm): 13 chemical-shift based assignments, quality = 0.646, support = 3.91, residual support = 16.5: * O HB ILE 100 - HN ILE 100 7.692% * 77.2868% (0.64 10.0 4.44 19.55) = 77.287% kept HG12 ILE 101 - HN ILE 100 7.692% * 11.8903% (0.68 1.0 2.90 8.07) = 11.890% kept HD2 LYS+ 120 - HN ILE 100 7.692% * 5.9956% (0.80 1.0 1.25 2.84) = 5.996% kept HB2 LEU 67 - HN ILE 100 7.692% * 2.3055% (0.68 1.0 0.56 0.02) = 2.305% kept HD3 PRO 52 - HN ILE 100 7.692% * 2.0443% (0.17 1.0 2.02 10.33) = 2.044% kept HB3 ARG+ 22 - HN ILE 100 7.692% * 0.0957% (0.80 1.0 0.02 0.02) = 0.096% HG LEU 23 - HN ILE 100 7.692% * 0.0913% (0.76 1.0 0.02 0.15) = 0.091% HB3 MET 97 - HN ILE 100 7.692% * 0.0868% (0.72 1.0 0.02 0.02) = 0.087% HB2 HIS+ 8 - HN ILE 100 7.692% * 0.0582% (0.48 1.0 0.02 0.02) = 0.058% HG3 ARG+ 84 - HN ILE 100 7.692% * 0.0582% (0.48 1.0 0.02 0.02) = 0.058% HG3 LYS+ 78 - HN ILE 100 7.692% * 0.0448% (0.37 1.0 0.02 0.02) = 0.045% HD3 LYS+ 66 - HN ILE 100 7.692% * 0.0266% (0.22 1.0 0.02 4.57) = 0.027% HG2 LYS+ 110 - HN ILE 100 7.692% * 0.0162% (0.13 1.0 0.02 0.02) = 0.016% Peak 10 (1.02, 9.25, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.892, support = 3.3, residual support = 13.0: * HG13 ILE 100 - HN ILE 100 25.000% * 54.4008% (1.00 3.98 19.55) = 54.401% kept QG1 VAL 99 - HN ILE 100 25.000% * 30.8087% (0.72 3.11 6.27) = 30.809% kept HG LEU 74 - HN ILE 100 25.000% * 14.6680% (0.87 1.22 2.94) = 14.668% kept HG2 LYS+ 20 - HN ILE 100 25.000% * 0.1224% (0.45 0.02 0.02) = 0.122% Peak 11 (9.07, 9.25, 131.84 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 2.03, residual support = 4.56: T HN LYS+ 66 - HN ILE 100 50.000% * 99.8965% (0.94 10.00 2.03 4.57) = 99.896% kept HN GLU- 54 - HN ILE 100 50.000% * 0.1035% (0.98 1.00 0.02 0.02) = 0.104% Peak 12 (4.46, 9.25, 131.84 ppm): 12 chemical-shift based assignments, quality = 0.899, support = 3.7, residual support = 13.3: * O HA ILE 100 - HN ILE 100 8.333% * 51.8829% (1.00 10.0 4.39 19.55) = 51.883% kept O HA VAL 99 - HN ILE 100 8.333% * 41.5446% (0.80 10.0 3.15 6.27) = 41.545% kept HA ILE 101 - HN ILE 100 8.333% * 4.7950% (0.99 1.0 1.85 8.07) = 4.795% kept HD3 PRO 52 - HN ILE 100 8.333% * 1.5193% (0.29 1.0 2.02 10.33) = 1.519% kept HA PRO 86 - HN ILE 100 8.333% * 0.0514% (0.99 1.0 0.02 0.02) = 0.051% HA LYS+ 32 - HN ILE 100 8.333% * 0.0501% (0.96 1.0 0.02 0.02) = 0.050% HA ALA 103 - HN ILE 100 8.333% * 0.0491% (0.94 1.0 0.02 0.02) = 0.049% HA GLU- 50 - HN ILE 100 8.333% * 0.0479% (0.92 1.0 0.02 0.02) = 0.048% HA VAL 73 - HN ILE 100 8.333% * 0.0332% (0.64 1.0 0.02 0.02) = 0.033% HA ASN 76 - HN ILE 100 8.333% * 0.0116% (0.22 1.0 0.02 0.02) = 0.012% HB THR 24 - HN ILE 100 8.333% * 0.0080% (0.15 1.0 0.02 0.02) = 0.008% HA LYS+ 111 - HN ILE 100 8.333% * 0.0070% (0.13 1.0 0.02 0.02) = 0.007% Peak 13 (0.77, 9.25, 131.84 ppm): 5 chemical-shift based assignments, quality = 0.807, support = 3.57, residual support = 17.9: * HG12 ILE 100 - HN ILE 100 20.000% * 76.7411% (1.00 3.85 19.55) = 76.741% kept QD1 ILE 100 - HN ILE 100 20.000% * 13.2399% (0.17 3.78 19.55) = 13.240% kept HG LEU 74 - HN ILE 100 20.000% * 5.6550% (0.23 1.22 2.94) = 5.655% kept HG3 LYS+ 66 - HN ILE 100 20.000% * 4.0182% (0.17 1.15 4.57) = 4.018% kept HG3 LYS+ 44 - HN ILE 100 20.000% * 0.3458% (0.86 0.02 0.02) = 0.346% 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 = 0.606, support = 2.46, residual support = 3.84: * O HA ARG+ 22 - HN LEU 23 100.000% *100.0000% (0.61 10.0 2.46 3.84) = 100.000% kept Peak 16 (1.63, 9.29, 130.07 ppm): 14 chemical-shift based assignments, quality = 0.809, support = 2.85, residual support = 20.8: HG LEU 23 - HN LEU 23 7.143% * 47.9123% (0.96 3.99 33.84) = 47.912% kept * HB3 ARG+ 22 - HN LEU 23 7.143% * 19.2973% (0.53 2.95 3.84) = 19.297% kept HG12 ILE 101 - HN LEU 23 7.143% * 12.7667% (0.92 1.11 0.33) = 12.767% kept HB ILE 100 - HN LEU 23 7.143% * 9.7501% (0.90 0.87 0.15) = 9.750% kept HD3 PRO 52 - HN LEU 23 7.143% * 5.1518% (0.17 2.48 73.82) = 5.152% kept HD2 LYS+ 120 - HN LEU 23 7.143% * 3.0208% (0.98 0.25 0.02) = 3.021% kept HG3 ARG+ 84 - HN LEU 23 7.143% * 1.2187% (0.25 0.39 0.02) = 1.219% kept HB2 LEU 67 - HN LEU 23 7.143% * 0.2295% (0.92 0.02 0.02) = 0.230% HB3 LEU 17 - HN LEU 23 7.143% * 0.1727% (0.17 0.08 0.16) = 0.173% HG3 LYS+ 78 - HN LEU 23 7.143% * 0.1609% (0.65 0.02 0.02) = 0.161% HB3 MET 97 - HN LEU 23 7.143% * 0.1115% (0.45 0.02 0.02) = 0.111% HG2 LYS+ 110 - HN LEU 23 7.143% * 0.0767% (0.31 0.02 0.02) = 0.077% HG3 LYS+ 110 - HN LEU 23 7.143% * 0.0691% (0.28 0.02 0.02) = 0.069% HB2 HIS+ 8 - HN LEU 23 7.143% * 0.0620% (0.25 0.02 0.02) = 0.062% Peak 17 (1.92, 9.29, 130.07 ppm): 15 chemical-shift based assignments, quality = 0.965, support = 3.96, residual support = 34.2: O HB2 LEU 23 - HN LEU 23 6.667% * 92.7897% (1.00 10.0 4.15 33.84) = 92.790% kept HD3 PRO 52 - HN LEU 23 6.667% * 3.5202% (0.31 1.0 2.48 73.82) = 3.520% kept HB ILE 29 - HN LEU 23 6.667% * 3.0304% (0.90 1.0 0.73 7.09) = 3.030% kept HB3 GLU- 56 - HN LEU 23 6.667% * 0.0926% (1.00 1.0 0.02 0.02) = 0.093% HB3 PRO 35 - HN LEU 23 6.667% * 0.0910% (0.98 1.0 0.02 0.02) = 0.091% HD3 LYS+ 63 - HN LEU 23 6.667% * 0.0832% (0.90 1.0 0.02 0.02) = 0.083% HB3 GLN 102 - HN LEU 23 6.667% * 0.0674% (0.73 1.0 0.02 0.02) = 0.067% HB3 GLU- 54 - HN LEU 23 6.667% * 0.0637% (0.69 1.0 0.02 0.02) = 0.064% HB2 PRO 116 - HN LEU 23 6.667% * 0.0600% (0.65 1.0 0.02 0.53) = 0.060% HG2 PRO 112 - HN LEU 23 6.667% * 0.0525% (0.57 1.0 0.02 0.02) = 0.053% HB3 MET 118 - HN LEU 23 6.667% * 0.0488% (0.53 1.0 0.02 0.02) = 0.049% HB2 GLU- 75 - HN LEU 23 6.667% * 0.0348% (0.37 1.0 0.02 0.02) = 0.035% HB3 CYS 123 - HN LEU 23 6.667% * 0.0286% (0.31 1.0 0.02 0.02) = 0.029% HB3 LYS+ 55 - HN LEU 23 6.667% * 0.0207% (0.22 1.0 0.02 0.02) = 0.021% HG3 PRO 31 - HN LEU 23 6.667% * 0.0163% (0.17 1.0 0.02 0.02) = 0.016% Peak 18 (0.27, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 3.64, residual support = 33.8: QD2 LEU 23 - HN LEU 23 100.000% *100.0000% (0.37 3.64 33.84) = 100.000% kept Peak 19 (3.28, 9.29, 130.07 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 2.18, residual support = 38.1: * O HA LEU 23 - HN LEU 23 20.000% * 88.8544% (1.00 10.0 2.15 33.84) = 88.854% kept HD3 PRO 52 - HN LEU 23 20.000% * 10.9430% (0.99 1.0 2.48 73.82) = 10.943% kept HE3 LYS+ 63 - HN LEU 23 20.000% * 0.0881% (0.99 1.0 0.02 0.02) = 0.088% HD3 ARG+ 53 - HN LEU 23 20.000% * 0.0871% (0.98 1.0 0.02 0.02) = 0.087% HE3 LYS+ 66 - HN LEU 23 20.000% * 0.0274% (0.31 1.0 0.02 0.02) = 0.027% Peak 20 (1.38, 9.29, 130.07 ppm): 10 chemical-shift based assignments, quality = 0.615, support = 1.41, residual support = 1.64: * HG3 ARG+ 22 - HN LEU 23 10.000% * 42.1832% (0.45 2.57 3.84) = 42.183% kept HB3 LYS+ 20 - HN LEU 23 10.000% * 27.4950% (0.98 0.77 0.02) = 27.495% kept HB2 LYS+ 20 - HN LEU 23 10.000% * 9.1716% (0.94 0.27 0.02) = 9.172% kept HG3 LYS+ 20 - HN LEU 23 10.000% * 6.2629% (0.20 0.87 0.02) = 6.263% kept HG13 ILE 19 - HN LEU 23 10.000% * 4.9248% (0.41 0.33 0.02) = 4.925% kept HD3 LYS+ 20 - HN LEU 23 10.000% * 4.7472% (0.45 0.29 0.02) = 4.747% kept HG LEU 74 - HN LEU 23 10.000% * 3.3193% (0.49 0.18 0.16) = 3.319% kept QG2 THR 39 - HN LEU 23 10.000% * 0.7169% (0.98 0.02 0.02) = 0.717% HB2 LYS+ 120 - HN LEU 23 10.000% * 0.7059% (0.96 0.02 0.02) = 0.706% QB ALA 91 - HN LEU 23 10.000% * 0.4732% (0.65 0.02 0.02) = 0.473% Peak 21 (1.74, 9.29, 130.07 ppm): 9 chemical-shift based assignments, quality = 0.293, support = 1.9, residual support = 56.4: HD3 PRO 52 - HN LEU 23 11.111% * 75.5455% (0.21 2.48 73.82) = 75.546% kept HB3 GLU- 50 - HN LEU 23 11.111% * 8.8158% (0.80 0.08 0.02) = 8.816% kept HB2 GLN 16 - HN LEU 23 11.111% * 4.7670% (0.20 0.17 13.83) = 4.767% kept HB ILE 48 - HN LEU 23 11.111% * 4.5392% (0.34 0.09 0.02) = 4.539% kept HB VAL 94 - HN LEU 23 11.111% * 1.9506% (0.69 0.02 0.02) = 1.951% kept HB2 HIS+ 7 - HN LEU 23 11.111% * 1.8370% (0.65 0.02 0.02) = 1.837% kept HB2 ARG+ 84 - HN LEU 23 11.111% * 1.7224% (0.61 0.02 0.02) = 1.722% kept HG2 LYS+ 108 - HN LEU 23 11.111% * 0.4381% (0.15 0.02 0.02) = 0.438% HB3 ARG+ 53 - HN LEU 23 11.111% * 0.3843% (0.14 0.02 0.02) = 0.384% Peak 22 (9.07, 9.08, 129.85 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (0.94) kept Peak 23 (4.18, 9.08, 129.85 ppm): 8 chemical-shift based assignments, quality = 0.48, support = 1.14, residual support = 8.17: HD3 PRO 52 - HN LYS+ 66 12.500% * 71.7943% (0.47 1.49 11.36) = 71.794% kept HA GLU- 64 - HN LYS+ 66 12.500% * 16.6881% (0.68 0.24 0.02) = 16.688% kept HA VAL 73 - HN LYS+ 66 12.500% * 7.4226% (0.18 0.40 0.21) = 7.423% kept HA MET 126 - HN LYS+ 66 12.500% * 1.8912% (0.92 0.02 0.02) = 1.891% kept HA ASP- 82 - HN LYS+ 66 12.500% * 0.8422% (0.41 0.02 0.02) = 0.842% HA LYS+ 44 - HN LYS+ 66 12.500% * 0.6401% (0.31 0.02 0.02) = 0.640% HA GLU- 109 - HN LYS+ 66 12.500% * 0.4054% (0.20 0.02 0.02) = 0.405% HB3 HIS+ 14 - HN LYS+ 66 12.500% * 0.3161% (0.15 0.02 0.02) = 0.316% Peak 24 (0.72, 9.08, 129.85 ppm): 12 chemical-shift based assignments, quality = 0.526, support = 2.08, residual support = 5.92: * HG3 LYS+ 66 - HN LYS+ 66 8.333% * 42.0495% (0.52 3.22 8.10) = 42.049% kept QG2 ILE 101 - HN LYS+ 66 8.333% * 24.0902% (0.68 1.41 3.58) = 24.090% kept HG LEU 67 - HN LYS+ 66 8.333% * 9.9942% (0.34 1.18 4.71) = 9.994% kept HG LEU 74 - HN LYS+ 66 8.333% * 9.6147% (0.16 2.46 12.29) = 9.615% kept QD2 LEU 9 - HN LYS+ 66 8.333% * 5.2805% (0.86 0.24 0.02) = 5.281% kept QG2 ILE 48 - HN LYS+ 66 8.333% * 4.7546% (0.80 0.24 0.02) = 4.755% kept HB2 LEU 9 - HN LYS+ 66 8.333% * 2.2847% (0.37 0.24 0.02) = 2.285% kept QG2 VAL 40 - HN LYS+ 66 8.333% * 0.4927% (0.99 0.02 0.02) = 0.493% HG2 LYS+ 120 - HN LYS+ 66 8.333% * 0.4797% (0.96 0.02 0.02) = 0.480% QD1 ILE 68 - HN LYS+ 66 8.333% * 0.4312% (0.86 0.02 0.02) = 0.431% QD1 LEU 9 - HN LYS+ 66 8.333% * 0.3415% (0.68 0.02 0.02) = 0.341% HG2 PRO 59 - HN LYS+ 66 8.333% * 0.1866% (0.37 0.02 0.02) = 0.187% Peak 25 (1.65, 9.08, 129.85 ppm): 16 chemical-shift based assignments, quality = 0.385, support = 1.68, residual support = 5.96: HD3 LYS+ 66 - HN LYS+ 66 6.250% * 21.2211% (0.45 1.85 8.10) = 21.221% kept HG12 ILE 101 - HN LYS+ 66 6.250% * 19.8598% (0.41 1.88 3.58) = 19.860% kept HG2 LYS+ 66 - HN LYS+ 66 6.250% * 18.3889% (0.31 2.32 8.10) = 18.389% kept HB2 LEU 67 - HN LYS+ 66 6.250% * 15.1876% (0.41 1.44 4.71) = 15.188% kept HB ILE 100 - HN LYS+ 66 6.250% * 12.4969% (0.37 1.30 4.57) = 12.497% kept HD3 PRO 52 - HN LYS+ 66 6.250% * 6.5939% (0.17 1.49 11.36) = 6.594% kept HG3 ARG+ 84 - HN LYS+ 66 6.250% * 2.8086% (0.76 0.14 0.02) = 2.809% kept HB2 HIS+ 8 - HN LYS+ 66 6.250% * 1.5183% (0.76 0.08 0.02) = 1.518% kept HB3 ARG+ 22 - HN LYS+ 66 6.250% * 0.5029% (0.98 0.02 0.02) = 0.503% HB3 MET 97 - HN LYS+ 66 6.250% * 0.4853% (0.94 0.02 0.02) = 0.485% HD2 LYS+ 120 - HN LYS+ 66 6.250% * 0.2699% (0.52 0.02 0.02) = 0.270% HG LEU 23 - HN LYS+ 66 6.250% * 0.2497% (0.48 0.02 0.02) = 0.250% HB3 MET 126 - HN LYS+ 66 6.250% * 0.1583% (0.31 0.02 0.02) = 0.158% HB2 GLU- 18 - HN LYS+ 66 6.250% * 0.0898% (0.17 0.02 0.02) = 0.090% HG3 LYS+ 78 - HN LYS+ 66 6.250% * 0.0898% (0.17 0.02 0.02) = 0.090% HB3 GLU- 18 - HN LYS+ 66 6.250% * 0.0792% (0.15 0.02 0.02) = 0.079% Peak 26 (1.84, 9.08, 129.85 ppm): 11 chemical-shift based assignments, quality = 0.974, support = 1.87, residual support = 8.12: * O HB2 LYS+ 66 - HN LYS+ 66 9.091% * 97.4099% (1.00 10.0 1.89 8.10) = 97.410% kept HD3 PRO 52 - HN LYS+ 66 9.091% * 2.0157% (0.26 1.0 1.49 11.36) = 2.016% kept HG3 PRO 112 - HN LYS+ 66 9.091% * 0.0995% (0.96 1.0 0.02 0.02) = 0.100% HB3 PRO 59 - HN LYS+ 66 9.091% * 0.0995% (0.96 1.0 0.02 0.02) = 0.100% HB2 PRO 59 - HN LYS+ 66 9.091% * 0.0861% (0.83 1.0 0.02 0.02) = 0.086% HB3 LYS+ 72 - HN LYS+ 66 9.091% * 0.0826% (0.80 1.0 0.02 0.02) = 0.083% HB2 PRO 104 - HN LYS+ 66 9.091% * 0.0788% (0.76 1.0 0.02 0.02) = 0.079% HB VAL 73 - HN LYS+ 66 9.091% * 0.0502% (0.48 1.0 0.02 0.21) = 0.050% HD3 LYS+ 117 - HN LYS+ 66 9.091% * 0.0387% (0.37 1.0 0.02 0.02) = 0.039% HD3 LYS+ 72 - HN LYS+ 66 9.091% * 0.0230% (0.22 1.0 0.02 0.02) = 0.023% HB2 GLU- 109 - HN LYS+ 66 9.091% * 0.0159% (0.15 1.0 0.02 0.02) = 0.016% Peak 27 (4.42, 9.08, 129.85 ppm): 9 chemical-shift based assignments, quality = 0.914, support = 2.28, residual support = 7.95: * O HA LYS+ 66 - HN LYS+ 66 11.111% * 94.8070% (0.94 10.0 2.36 8.10) = 94.807% kept HD3 PRO 52 - HN LYS+ 66 11.111% * 2.3315% (0.31 1.0 1.49 11.36) = 2.331% kept HA VAL 73 - HN LYS+ 66 11.111% * 1.7139% (0.85 1.0 0.40 0.21) = 1.714% kept HA VAL 99 - HN LYS+ 66 11.111% * 0.7328% (0.17 1.0 0.83 0.02) = 0.733% HA CYS 121 - HN LYS+ 66 11.111% * 0.0948% (0.94 1.0 0.02 0.02) = 0.095% HA LYS+ 111 - HN LYS+ 66 11.111% * 0.0869% (0.86 1.0 0.02 0.02) = 0.087% HB THR 24 - HN LYS+ 66 11.111% * 0.0837% (0.83 1.0 0.02 0.02) = 0.084% HA HIS+ 14 - HN LYS+ 66 11.111% * 0.0766% (0.76 1.0 0.02 0.02) = 0.077% HA THR 24 - HN LYS+ 66 11.111% * 0.0728% (0.72 1.0 0.02 0.02) = 0.073% Peak 28 (0.54, 9.08, 129.85 ppm): 2 chemical-shift based assignments, quality = 0.814, support = 1.59, residual support = 3.58: HG13 ILE 101 - HN LYS+ 66 50.000% * 71.5993% (0.96 1.66 3.58) = 71.599% kept QD1 ILE 101 - HN LYS+ 66 50.000% * 28.4007% (0.45 1.42 3.58) = 28.401% kept Peak 29 (9.24, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.919, support = 2.03, residual support = 4.57: T HN ILE 100 - HN LYS+ 66 100.000% *100.0000% (0.92 10.00 2.03 4.57) = 100.000% kept Peak 30 (4.17, 8.45, 129.16 ppm): 7 chemical-shift based assignments, quality = 0.272, support = 3.42, residual support = 62.9: * O HA VAL 73 - HN LEU 74 14.286% * 57.1471% (0.13 10.0 3.34 9.64) = 57.147% kept HD3 PRO 52 - HN LEU 74 14.286% * 38.9605% (0.48 1.0 3.84 147.26) = 38.960% kept HB2 SER 88 - HN LEU 74 14.286% * 3.4382% (0.31 1.0 0.53 0.02) = 3.438% kept HA MET 126 - HN LEU 74 14.286% * 0.1585% (0.37 1.0 0.02 0.02) = 0.158% HA LYS+ 44 - HN LEU 74 14.286% * 0.1566% (0.37 1.0 0.02 0.58) = 0.157% HA GLU- 64 - HN LEU 74 14.286% * 0.0740% (0.17 1.0 0.02 0.02) = 0.074% HA2 GLY 71 - HN LEU 74 14.286% * 0.0652% (0.15 1.0 0.02 0.02) = 0.065% Peak 31 (0.91, 8.45, 129.16 ppm): 15 chemical-shift based assignments, quality = 0.702, support = 3.98, residual support = 37.5: HG LEU 74 - HN LEU 74 6.667% * 44.7828% (0.59 5.60 74.76) = 44.783% kept * QG2 VAL 73 - HN LEU 74 6.667% * 39.4433% (0.83 3.50 9.64) = 39.443% kept QG2 VAL 105 - HN LEU 74 6.667% * 8.9261% (0.76 0.86 0.31) = 8.926% kept HG13 ILE 68 - HN LEU 74 6.667% * 4.0487% (0.91 0.32 4.53) = 4.049% kept QG1 VAL 47 - HN LEU 74 6.667% * 1.1987% (0.79 0.11 0.12) = 1.199% kept HG2 LYS+ 78 - HN LEU 74 6.667% * 0.2493% (0.91 0.02 0.02) = 0.249% QG2 VAL 87 - HN LEU 74 6.667% * 0.2422% (0.89 0.02 0.02) = 0.242% QD1 LEU 67 - HN LEU 74 6.667% * 0.2343% (0.86 0.02 21.97) = 0.234% HD3 LYS+ 120 - HN LEU 74 6.667% * 0.2256% (0.83 0.02 0.22) = 0.226% QG2 VAL 99 - HN LEU 74 6.667% * 0.2163% (0.79 0.02 0.02) = 0.216% QD1 ILE 100 - HN LEU 74 6.667% * 0.1056% (0.39 0.02 2.94) = 0.106% QG1 VAL 80 - HN LEU 74 6.667% * 0.1014% (0.37 0.02 0.44) = 0.101% QD1 LEU 17 - HN LEU 74 6.667% * 0.0834% (0.31 0.02 1.53) = 0.083% QG1 VAL 105 - HN LEU 74 6.667% * 0.0751% (0.27 0.02 0.31) = 0.075% QG1 VAL 122 - HN LEU 74 6.667% * 0.0673% (0.25 0.02 2.84) = 0.067% Peak 32 (0.71, 8.45, 129.16 ppm): 14 chemical-shift based assignments, quality = 0.607, support = 2.14, residual support = 22.6: QG2 ILE 48 - HN LEU 74 7.143% * 37.2757% (0.91 1.14 3.79) = 37.276% kept * HG LEU 74 - HN LEU 74 7.143% * 26.7889% (0.13 5.60 74.76) = 26.789% kept QG2 ILE 101 - HN LEU 74 7.143% * 20.5190% (0.97 0.59 5.03) = 20.519% kept QD1 LEU 9 - HN LEU 74 7.143% * 6.3740% (0.15 1.17 1.06) = 6.374% kept QG2 VAL 94 - HN LEU 74 7.143% * 5.4154% (0.41 0.37 0.28) = 5.415% kept HG2 PRO 59 - HN LEU 74 7.143% * 0.6687% (0.94 0.02 0.02) = 0.669% HB2 LEU 9 - HN LEU 74 7.143% * 0.6687% (0.94 0.02 1.06) = 0.669% HG LEU 67 - HN LEU 74 7.143% * 0.6525% (0.91 0.02 21.97) = 0.653% QD1 ILE 19 - HN LEU 74 7.143% * 0.3441% (0.48 0.02 0.22) = 0.344% QG2 VAL 40 - HN LEU 74 7.143% * 0.3441% (0.48 0.02 0.02) = 0.344% HG2 LYS+ 120 - HN LEU 74 7.143% * 0.2906% (0.41 0.02 0.22) = 0.291% HG12 ILE 19 - HN LEU 74 7.143% * 0.2653% (0.37 0.02 0.22) = 0.265% QD1 ILE 68 - HN LEU 74 7.143% * 0.1965% (0.27 0.02 4.53) = 0.197% QD2 LEU 9 - HN LEU 74 7.143% * 0.1965% (0.27 0.02 1.06) = 0.197% Peak 33 (8.45, 8.45, 129.16 ppm): 1 diagonal assignment: HN LEU 74 - HN LEU 74 (0.94) kept Reference assignment not found: HN GLU- 75 - HN LEU 74 Peak 34 (1.23, 8.45, 129.16 ppm): 2 chemical-shift based assignments, quality = 0.877, support = 5.59, residual support = 74.6: HG LEU 74 - HN LEU 74 50.000% * 99.7407% (0.88 5.60 74.76) = 99.741% kept HD2 LYS+ 111 - HN LEU 74 50.000% * 0.2593% (0.64 0.02 0.02) = 0.259% Peak 35 (0.45, 8.45, 129.16 ppm): 3 chemical-shift based assignments, quality = 0.984, support = 5.71, residual support = 74.4: * QD2 LEU 74 - HN LEU 74 33.333% * 99.5240% (0.99 5.74 74.76) = 99.524% kept QG2 ILE 68 - HN LEU 74 33.333% * 0.3459% (0.99 0.02 4.53) = 0.346% QD2 LEU 43 - HN LEU 74 33.333% * 0.1301% (0.37 0.02 2.42) = 0.130% Peak 36 (3.94, 8.45, 129.16 ppm): 12 chemical-shift based assignments, quality = 0.729, support = 4.03, residual support = 83.6: O HA LEU 74 - HN LEU 74 8.333% * 84.5716% (0.76 10.0 4.13 74.76) = 84.572% kept HD3 PRO 52 - HN LEU 74 8.333% * 13.7829% (0.64 1.0 3.84 147.26) = 13.783% kept HA ILE 48 - HN LEU 74 8.333% * 1.0132% (0.19 1.0 0.96 3.79) = 1.013% kept HA VAL 122 - HN LEU 74 8.333% * 0.1047% (0.94 1.0 0.02 2.84) = 0.105% HA LYS+ 44 - HN LEU 74 8.333% * 0.1032% (0.92 1.0 0.02 0.58) = 0.103% HB3 CYS 121 - HN LEU 74 8.333% * 0.0960% (0.86 1.0 0.02 3.75) = 0.096% HA1 GLY 114 - HN LEU 74 8.333% * 0.0924% (0.83 1.0 0.02 0.02) = 0.092% HB3 SER 77 - HN LEU 74 8.333% * 0.0869% (0.78 1.0 0.02 0.02) = 0.087% HB THR 96 - HN LEU 74 8.333% * 0.0760% (0.68 1.0 0.02 0.28) = 0.076% HA ALA 93 - HN LEU 74 8.333% * 0.0342% (0.31 1.0 0.02 0.02) = 0.034% HA THR 96 - HN LEU 74 8.333% * 0.0219% (0.20 1.0 0.02 0.28) = 0.022% HB2 SER 77 - HN LEU 74 8.333% * 0.0171% (0.15 1.0 0.02 0.02) = 0.017% Peak 37 (4.96, 8.45, 129.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 3 chemical-shift based assignments, quality = 0.993, support = 3.57, residual support = 19.2: * O HA GLN 102 - HN GLN 102 33.333% * 99.8039% (1.00 10.0 3.58 19.26) = 99.804% kept HA ALA 33 - HN GLN 102 33.333% * 0.0998% (1.00 1.0 0.02 0.02) = 0.100% HA HIS+ 98 - HN GLN 102 33.333% * 0.0963% (0.96 1.0 0.02 0.02) = 0.096% Peak 40 (0.70, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.904, support = 3.24, residual support = 15.1: * QG2 ILE 101 - HN GLN 102 8.333% * 96.0887% (0.94 3.37 15.66) = 96.089% kept HG2 PRO 59 - HN GLN 102 8.333% * 0.5906% (0.98 0.02 0.11) = 0.591% HB2 LEU 9 - HN GLN 102 8.333% * 0.5906% (0.98 0.02 0.02) = 0.591% HG LEU 67 - HN GLN 102 8.333% * 0.5815% (0.96 0.02 0.02) = 0.581% QG2 ILE 48 - HN GLN 102 8.333% * 0.5226% (0.86 0.02 0.02) = 0.523% QD1 ILE 19 - HN GLN 102 8.333% * 0.3411% (0.56 0.02 0.02) = 0.341% QG2 VAL 94 - HN GLN 102 8.333% * 0.2933% (0.48 0.02 0.02) = 0.293% HG12 ILE 19 - HN GLN 102 8.333% * 0.2701% (0.45 0.02 0.02) = 0.270% QG2 VAL 40 - HN GLN 102 8.333% * 0.2477% (0.41 0.02 0.02) = 0.248% HG2 LYS+ 120 - HN GLN 102 8.333% * 0.2055% (0.34 0.02 0.02) = 0.206% QD2 LEU 9 - HN GLN 102 8.333% * 0.1341% (0.22 0.02 0.02) = 0.134% QD1 ILE 68 - HN GLN 102 8.333% * 0.1341% (0.22 0.02 0.02) = 0.134% Peak 41 (1.90, 8.91, 128.65 ppm): 14 chemical-shift based assignments, quality = 0.887, support = 3.7, residual support = 18.7: O HB3 GLN 102 - HN GLN 102 7.143% * 95.3579% (0.92 10.0 3.78 19.26) = 95.358% kept HD3 PRO 52 - HN GLN 102 7.143% * 3.9207% (0.29 1.0 2.57 8.09) = 3.921% kept HB3 MET 118 - HN GLN 102 7.143% * 0.1031% (0.99 1.0 0.02 0.02) = 0.103% HB3 GLU- 54 - HN GLN 102 7.143% * 0.0977% (0.94 1.0 0.02 0.02) = 0.098% HB3 CYS 123 - HN GLN 102 7.143% * 0.0977% (0.94 1.0 0.02 0.02) = 0.098% HD3 LYS+ 63 - HN GLN 102 7.143% * 0.0789% (0.76 1.0 0.02 0.02) = 0.079% HB3 GLN 16 - HN GLN 102 7.143% * 0.0668% (0.64 1.0 0.02 0.11) = 0.067% HB3 GLU- 56 - HN GLN 102 7.143% * 0.0543% (0.52 1.0 0.02 0.02) = 0.054% HB2 LEU 23 - HN GLN 102 7.143% * 0.0503% (0.48 1.0 0.02 0.02) = 0.050% HB2 GLU- 10 - HN GLN 102 7.143% * 0.0503% (0.48 1.0 0.02 0.02) = 0.050% HB3 PRO 35 - HN GLN 102 7.143% * 0.0388% (0.37 1.0 0.02 0.02) = 0.039% HG3 LYS+ 120 - HN GLN 102 7.143% * 0.0319% (0.31 1.0 0.02 0.02) = 0.032% HB ILE 29 - HN GLN 102 7.143% * 0.0258% (0.25 1.0 0.02 0.02) = 0.026% HB3 ARG+ 84 - HN GLN 102 7.143% * 0.0258% (0.25 1.0 0.02 0.02) = 0.026% Peak 42 (4.46, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.956, support = 2.77, residual support = 13.8: * O HA ILE 101 - HN GLN 102 8.333% * 82.4509% (0.99 10.0 3.00 15.66) = 82.451% kept HA ALA 103 - HN GLN 102 8.333% * 7.1028% (0.89 1.0 1.92 8.99) = 7.103% kept HA ILE 100 - HN GLN 102 8.333% * 5.7632% (0.99 1.0 1.41 0.02) = 5.763% kept HD3 PRO 52 - HN GLN 102 8.333% * 3.0945% (0.29 1.0 2.57 8.09) = 3.095% kept HA VAL 73 - HN GLN 102 8.333% * 1.2358% (0.65 1.0 0.46 0.02) = 1.236% kept HA GLU- 50 - HN GLN 102 8.333% * 0.0797% (0.96 1.0 0.02 0.02) = 0.080% HA PRO 86 - HN GLN 102 8.333% * 0.0797% (0.96 1.0 0.02 0.02) = 0.080% HA LYS+ 32 - HN GLN 102 8.333% * 0.0763% (0.92 1.0 0.02 0.02) = 0.076% HA VAL 99 - HN GLN 102 8.333% * 0.0717% (0.86 1.0 0.02 0.02) = 0.072% HB THR 24 - HN GLN 102 8.333% * 0.0164% (0.20 1.0 0.02 0.02) = 0.016% HA LYS+ 111 - HN GLN 102 8.333% * 0.0145% (0.17 1.0 0.02 0.02) = 0.014% HA ASN 76 - HN GLN 102 8.333% * 0.0145% (0.17 1.0 0.02 0.02) = 0.014% Peak 43 (0.53, 8.91, 128.65 ppm): 2 chemical-shift based assignments, quality = 0.84, support = 3.28, residual support = 15.7: * HG13 ILE 101 - HN GLN 102 50.000% * 84.2769% (0.96 3.33 15.66) = 84.277% kept QD1 ILE 101 - HN GLN 102 50.000% * 15.7231% (0.20 3.03 15.66) = 15.723% kept Peak 44 (2.14, 8.91, 128.65 ppm): 10 chemical-shift based assignments, quality = 0.826, support = 2.75, residual support = 14.3: * HG3 GLN 102 - HN GLN 102 10.000% * 64.7505% (0.99 3.28 19.26) = 64.750% kept HD3 PRO 52 - HN GLN 102 10.000% * 22.7819% (0.44 2.57 8.09) = 22.782% kept HB VAL 47 - HN GLN 102 10.000% * 5.9705% (0.98 0.31 0.02) = 5.971% kept HB3 GLU- 75 - HN GLN 102 10.000% * 2.9733% (0.74 0.20 0.02) = 2.973% kept HA1 GLY 58 - HN GLN 102 10.000% * 2.5582% (0.23 0.55 0.02) = 2.558% kept HB2 ASP- 28 - HN GLN 102 10.000% * 0.3901% (0.98 0.02 0.02) = 0.390% HB3 LYS+ 78 - HN GLN 102 10.000% * 0.3452% (0.86 0.02 0.02) = 0.345% HG2 PRO 104 - HN GLN 102 10.000% * 0.0992% (0.25 0.02 0.02) = 0.099% HG3 GLU- 56 - HN GLN 102 10.000% * 0.0697% (0.17 0.02 0.02) = 0.070% HB3 LEU 43 - HN GLN 102 10.000% * 0.0614% (0.15 0.02 0.02) = 0.061% Peak 45 (4.23, 8.91, 128.65 ppm): 19 chemical-shift based assignments, quality = 0.421, support = 1.75, residual support = 5.05: HD3 PRO 52 - HN GLN 102 5.263% * 62.1157% (0.43 2.57 8.09) = 62.116% kept HA PRO 59 - HN GLN 102 5.263% * 17.7822% (0.52 0.61 0.11) = 17.782% kept HA VAL 73 - HN GLN 102 5.263% * 9.7487% (0.38 0.46 0.02) = 9.749% kept HA SER 49 - HN GLN 102 5.263% * 1.0837% (0.98 0.02 0.02) = 1.084% kept HA GLU- 54 - HN GLN 102 5.263% * 1.0670% (0.96 0.02 0.02) = 1.067% kept HA ALA 42 - HN GLN 102 5.263% * 0.9916% (0.89 0.02 0.02) = 0.992% HA HIS+ 8 - HN GLN 102 5.263% * 0.9916% (0.89 0.02 0.02) = 0.992% HA LYS+ 110 - HN GLN 102 5.263% * 0.9591% (0.86 0.02 0.02) = 0.959% HB3 SER 49 - HN GLN 102 5.263% * 0.9235% (0.83 0.02 0.02) = 0.923% HA GLU- 12 - HN GLN 102 5.263% * 0.8853% (0.80 0.02 0.02) = 0.885% HA ALA 11 - HN GLN 102 5.263% * 0.6706% (0.60 0.02 0.02) = 0.671% HB3 HIS+ 14 - HN GLN 102 5.263% * 0.5382% (0.48 0.02 0.02) = 0.538% HA LYS+ 108 - HN GLN 102 5.263% * 0.5382% (0.48 0.02 0.02) = 0.538% HA GLU- 109 - HN GLN 102 5.263% * 0.4545% (0.41 0.02 0.02) = 0.455% HA HIS+ 4 - HN GLN 102 5.263% * 0.3771% (0.34 0.02 0.02) = 0.377% HA2 GLY 114 - HN GLN 102 5.263% * 0.2757% (0.25 0.02 0.02) = 0.276% HA ASP- 82 - HN GLN 102 5.263% * 0.2188% (0.20 0.02 0.02) = 0.219% HA GLU- 56 - HN GLN 102 5.263% * 0.1936% (0.17 0.02 0.02) = 0.194% HA LYS+ 44 - HN GLN 102 5.263% * 0.1850% (0.17 0.02 0.02) = 0.185% Peak 46 (4.30, 8.39, 127.99 ppm): 11 chemical-shift based assignments, quality = 0.286, support = 1.97, residual support = 10.1: HD3 PRO 52 - HN ALA 103 9.091% * 35.6111% (0.16 3.42 22.09) = 35.611% kept * HA PRO 104 - HN ALA 103 9.091% * 32.4779% (0.42 1.21 4.36) = 32.478% kept HA VAL 73 - HN ALA 103 9.091% * 27.0747% (0.34 1.24 0.42) = 27.075% kept HA PRO 52 - HN ALA 103 9.091% * 3.1106% (0.06 0.75 22.09) = 3.111% kept HA ILE 29 - HN ALA 103 9.091% * 0.4663% (0.36 0.02 0.02) = 0.466% HA LEU 90 - HN ALA 103 9.091% * 0.3904% (0.30 0.02 0.02) = 0.390% HA PRO 112 - HN ALA 103 9.091% * 0.3261% (0.25 0.02 0.02) = 0.326% HA THR 106 - HN ALA 103 9.091% * 0.2828% (0.22 0.02 0.02) = 0.283% HA ALA 91 - HN ALA 103 9.091% * 0.0941% (0.07 0.02 0.02) = 0.094% HD3 PRO 59 - HN ALA 103 9.091% * 0.0829% (0.06 0.02 0.02) = 0.083% HA SER 85 - HN ALA 103 9.091% * 0.0829% (0.06 0.02 0.02) = 0.083% Peak 47 (8.38, 8.39, 127.99 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.24) kept Peak 48 (1.30, 8.39, 127.99 ppm): 6 chemical-shift based assignments, quality = 0.332, support = 2.38, residual support = 10.4: O QB ALA 103 - HN ALA 103 16.667% * 96.2318% (0.33 10.0 2.46 10.81) = 96.232% kept HG LEU 74 - HN ALA 103 16.667% * 1.7835% (0.29 1.0 0.43 0.02) = 1.784% kept QG2 THR 46 - HN ALA 103 16.667% * 1.5861% (0.39 1.0 0.28 2.58) = 1.586% kept HB3 LEU 74 - HN ALA 103 16.667% * 0.2658% (0.17 1.0 0.11 0.02) = 0.266% HB2 LYS+ 55 - HN ALA 103 16.667% * 0.0918% (0.32 1.0 0.02 0.25) = 0.092% HB2 LYS+ 81 - HN ALA 103 16.667% * 0.0410% (0.14 1.0 0.02 0.85) = 0.041% 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): 12 chemical-shift based assignments, quality = 0.978, support = 3.63, residual support = 16.1: O HA ILE 100 - HN ILE 101 8.333% * 47.8124% (1.00 10.0 3.46 8.07) = 47.812% kept * O HA ILE 101 - HN ILE 101 8.333% * 47.7063% (1.00 10.0 3.98 24.98) = 47.706% kept HA VAL 99 - HN ILE 101 8.333% * 2.4555% (0.80 1.0 1.28 0.90) = 2.455% kept HD3 PRO 52 - HN ILE 101 8.333% * 1.7878% (0.29 1.0 2.58 15.01) = 1.788% kept HA PRO 86 - HN ILE 101 8.333% * 0.0474% (0.99 1.0 0.02 0.02) = 0.047% HA LYS+ 32 - HN ILE 101 8.333% * 0.0461% (0.96 1.0 0.02 0.02) = 0.046% HA ALA 103 - HN ILE 101 8.333% * 0.0452% (0.94 1.0 0.02 1.21) = 0.045% HA GLU- 50 - HN ILE 101 8.333% * 0.0441% (0.92 1.0 0.02 0.02) = 0.044% HA VAL 73 - HN ILE 101 8.333% * 0.0306% (0.64 1.0 0.02 0.39) = 0.031% HA ASN 76 - HN ILE 101 8.333% * 0.0106% (0.22 1.0 0.02 0.02) = 0.011% HB THR 24 - HN ILE 101 8.333% * 0.0074% (0.15 1.0 0.02 0.02) = 0.007% HA LYS+ 111 - HN ILE 101 8.333% * 0.0065% (0.14 1.0 0.02 0.02) = 0.006% Peak 51 (2.06, 8.74, 127.82 ppm): 15 chemical-shift based assignments, quality = 0.582, support = 1.4, residual support = 6.76: HD3 PRO 52 - HN ILE 101 6.667% * 44.8278% (0.39 2.58 15.01) = 44.828% kept HG3 ARG+ 53 - HN ILE 101 6.667% * 24.7224% (0.92 0.60 0.10) = 24.722% kept HB3 GLU- 75 - HN ILE 101 6.667% * 15.8449% (0.84 0.43 0.02) = 15.845% kept HB3 GLU- 10 - HN ILE 101 6.667% * 4.3885% (0.65 0.15 0.02) = 4.388% kept HB2 LYS+ 110 - HN ILE 101 6.667% * 3.9379% (0.20 0.45 0.02) = 3.938% kept HB3 LYS+ 110 - HN ILE 101 6.667% * 2.7449% (0.25 0.25 0.02) = 2.745% kept HD3 LYS+ 110 - HN ILE 101 6.667% * 1.0681% (0.25 0.10 0.02) = 1.068% kept HB2 GLU- 45 - HN ILE 101 6.667% * 0.6087% (0.69 0.02 0.02) = 0.609% HB3 LYS+ 120 - HN ILE 101 6.667% * 0.5375% (0.61 0.02 0.02) = 0.537% HG3 PRO 86 - HN ILE 101 6.667% * 0.3973% (0.45 0.02 0.02) = 0.397% HB VAL 62 - HN ILE 101 6.667% * 0.3643% (0.41 0.02 0.02) = 0.364% HB2 LEU 43 - HN ILE 101 6.667% * 0.1552% (0.17 0.02 0.02) = 0.155% HB VAL 125 - HN ILE 101 6.667% * 0.1367% (0.15 0.02 0.02) = 0.137% HB3 GLU- 107 - HN ILE 101 6.667% * 0.1367% (0.15 0.02 0.02) = 0.137% HA1 GLY 58 - HN ILE 101 6.667% * 0.1290% (0.15 0.02 0.02) = 0.129% Peak 52 (0.85, 8.74, 127.82 ppm): 15 chemical-shift based assignments, quality = 0.952, support = 3.49, residual support = 20.9: * O HB ILE 101 - HN ILE 101 6.667% * 76.3826% (1.00 10.0 3.69 24.98) = 76.383% kept QG2 ILE 100 - HN ILE 101 6.667% * 10.2029% (0.76 1.0 3.50 8.07) = 10.203% kept QD1 ILE 100 - HN ILE 101 6.667% * 9.8137% (0.99 1.0 2.58 8.07) = 9.814% kept HG LEU 74 - HN ILE 101 6.667% * 3.1886% (0.43 1.0 1.93 5.03) = 3.189% kept HG3 LYS+ 117 - HN ILE 101 6.667% * 0.0737% (0.96 1.0 0.02 0.02) = 0.074% HG2 LYS+ 117 - HN ILE 101 6.667% * 0.0663% (0.87 1.0 0.02 0.02) = 0.066% QG2 VAL 13 - HN ILE 101 6.667% * 0.0612% (0.80 1.0 0.02 0.02) = 0.061% QD1 LEU 90 - HN ILE 101 6.667% * 0.0612% (0.80 1.0 0.02 0.02) = 0.061% QG2 VAL 122 - HN ILE 101 6.667% * 0.0342% (0.45 1.0 0.02 0.02) = 0.034% QD1 ILE 29 - HN ILE 101 6.667% * 0.0314% (0.41 1.0 0.02 0.02) = 0.031% QG1 VAL 13 - HN ILE 101 6.667% * 0.0236% (0.31 1.0 0.02 0.02) = 0.024% QG1 VAL 40 - HN ILE 101 6.667% * 0.0170% (0.22 1.0 0.02 0.02) = 0.017% QG2 VAL 125 - HN ILE 101 6.667% * 0.0151% (0.20 1.0 0.02 0.02) = 0.015% QG2 VAL 47 - HN ILE 101 6.667% * 0.0151% (0.20 1.0 0.02 0.02) = 0.015% HG2 LYS+ 113 - HN ILE 101 6.667% * 0.0134% (0.17 1.0 0.02 0.02) = 0.013% Peak 53 (1.61, 8.74, 127.82 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 4.05, residual support = 15.7: HG12 ILE 101 - HN ILE 101 8.333% * 46.5778% (0.65 5.00 24.98) = 46.578% kept * HB ILE 100 - HN ILE 101 8.333% * 39.2284% (0.69 3.96 8.07) = 39.228% kept HD3 PRO 52 - HN ILE 101 8.333% * 5.9128% (0.16 2.58 15.01) = 5.913% kept HG2 LYS+ 110 - HN ILE 101 8.333% * 3.5089% (0.98 0.25 0.02) = 3.509% kept HG3 LYS+ 110 - HN ILE 101 8.333% * 3.4547% (0.96 0.25 0.02) = 3.455% kept HG3 LYS+ 78 - HN ILE 101 8.333% * 0.2660% (0.92 0.02 0.02) = 0.266% HB3 LEU 17 - HN ILE 101 8.333% * 0.2500% (0.87 0.02 0.02) = 0.250% HD3 LYS+ 32 - HN ILE 101 8.333% * 0.2202% (0.76 0.02 0.02) = 0.220% HB2 LEU 67 - HN ILE 101 8.333% * 0.1864% (0.65 0.02 0.02) = 0.186% HG LEU 23 - HN ILE 101 8.333% * 0.1631% (0.57 0.02 0.33) = 0.163% HD2 LYS+ 120 - HN ILE 101 8.333% * 0.1516% (0.53 0.02 0.02) = 0.152% HB3 LYS+ 32 - HN ILE 101 8.333% * 0.0801% (0.28 0.02 0.02) = 0.080% Peak 54 (1.26, 8.74, 127.82 ppm): 4 chemical-shift based assignments, quality = 0.756, support = 1.81, residual support = 4.98: HG LEU 74 - HN ILE 101 25.000% * 89.7116% (0.82 1.93 5.03) = 89.712% kept HB3 LEU 74 - HN ILE 101 25.000% * 9.1877% (0.20 0.82 5.03) = 9.188% kept HG2 LYS+ 32 - HN ILE 101 25.000% * 0.8194% (0.73 0.02 0.02) = 0.819% HB2 LYS+ 81 - HN ILE 101 25.000% * 0.2814% (0.25 0.02 0.02) = 0.281% Peak 55 (0.71, 8.74, 127.82 ppm): 15 chemical-shift based assignments, quality = 0.856, support = 4.07, residual support = 20.9: * QG2 ILE 101 - HN ILE 101 6.667% * 82.8024% (0.94 4.75 24.98) = 82.802% kept HG LEU 74 - HN ILE 101 6.667% * 5.1992% (0.15 1.93 5.03) = 5.199% kept QD2 LEU 9 - HN ILE 101 6.667% * 5.0555% (0.57 0.48 0.02) = 5.055% kept HB2 LEU 9 - HN ILE 101 6.667% * 3.0069% (0.69 0.24 0.02) = 3.007% kept QG2 VAL 40 - HN ILE 101 6.667% * 2.1677% (0.80 0.15 0.02) = 2.168% kept QG2 ILE 48 - HN ILE 101 6.667% * 0.3656% (0.99 0.02 0.02) = 0.366% HG2 LYS+ 120 - HN ILE 101 6.667% * 0.2678% (0.73 0.02 0.02) = 0.268% HG2 PRO 59 - HN ILE 101 6.667% * 0.2534% (0.69 0.02 0.19) = 0.253% HG LEU 67 - HN ILE 101 6.667% * 0.2386% (0.65 0.02 0.02) = 0.239% QD1 ILE 68 - HN ILE 101 6.667% * 0.2088% (0.57 0.02 0.02) = 0.209% QD1 LEU 9 - HN ILE 101 6.667% * 0.1384% (0.37 0.02 0.02) = 0.138% HG3 LYS+ 66 - HN ILE 101 6.667% * 0.0920% (0.25 0.02 3.58) = 0.092% QD1 ILE 19 - HN ILE 101 6.667% * 0.0821% (0.22 0.02 0.02) = 0.082% QG2 VAL 94 - HN ILE 101 6.667% * 0.0646% (0.17 0.02 0.02) = 0.065% HG12 ILE 19 - HN ILE 101 6.667% * 0.0569% (0.15 0.02 0.02) = 0.057% Peak 56 (0.54, 8.74, 127.82 ppm): 2 chemical-shift based assignments, quality = 0.799, support = 4.29, residual support = 25.0: * HG13 ILE 101 - HN ILE 101 50.000% * 68.2334% (0.94 4.43 24.98) = 68.233% kept QD1 ILE 101 - HN ILE 101 50.000% * 31.7666% (0.49 4.00 24.98) = 31.767% kept Peak 57 (4.47, 8.36, 127.86 ppm): 12 chemical-shift based assignments, quality = 0.793, support = 1.9, residual support = 10.3: * O HA ALA 103 - HN ALA 103 8.333% * 85.3262% (0.84 10.0 1.89 10.81) = 85.326% kept HA ILE 101 - HN ALA 103 8.333% * 6.3503% (0.77 1.0 1.52 1.21) = 6.350% kept HD3 PRO 52 - HN ALA 103 8.333% * 4.4449% (0.24 1.0 3.42 22.09) = 4.445% kept HA VAL 73 - HN ALA 103 8.333% * 3.4222% (0.51 1.0 1.24 0.42) = 3.422% kept HA LYS+ 32 - HN ALA 103 8.333% * 0.0902% (0.84 1.0 0.02 0.02) = 0.090% HA PRO 86 - HN ALA 103 8.333% * 0.0886% (0.82 1.0 0.02 0.02) = 0.089% HA ILE 100 - HN ALA 103 8.333% * 0.0856% (0.79 1.0 0.02 0.02) = 0.086% HA GLU- 50 - HN ALA 103 8.333% * 0.0691% (0.64 1.0 0.02 0.02) = 0.069% HA VAL 99 - HN ALA 103 8.333% * 0.0549% (0.51 1.0 0.02 0.02) = 0.055% HA ASN 76 - HN ALA 103 8.333% * 0.0339% (0.31 1.0 0.02 0.02) = 0.034% HA CYS 123 - HN ALA 103 8.333% * 0.0201% (0.19 1.0 0.02 0.02) = 0.020% HA SER 77 - HN ALA 103 8.333% * 0.0140% (0.13 1.0 0.02 0.02) = 0.014% Peak 58 (1.29, 8.36, 127.86 ppm): 7 chemical-shift based assignments, quality = 0.343, support = 2.27, residual support = 9.97: O QB ALA 103 - HN ALA 103 14.286% * 91.4906% (0.31 10.0 2.46 10.81) = 91.491% kept HG LEU 74 - HN ALA 103 14.286% * 3.7768% (0.61 1.0 0.43 0.02) = 3.777% kept QG2 THR 46 - HN ALA 103 14.286% * 3.1395% (0.77 1.0 0.28 2.58) = 3.139% kept HB3 LEU 74 - HN ALA 103 14.286% * 1.0953% (0.70 1.0 0.11 0.02) = 1.095% kept HB2 LYS+ 55 - HN ALA 103 14.286% * 0.2438% (0.84 1.0 0.02 0.25) = 0.244% HB2 LYS+ 81 - HN ALA 103 14.286% * 0.1863% (0.64 1.0 0.02 0.85) = 0.186% HG2 LYS+ 32 - HN ALA 103 14.286% * 0.0678% (0.23 1.0 0.02 0.02) = 0.068% Peak 59 (1.89, 8.36, 127.86 ppm): 10 chemical-shift based assignments, quality = 0.33, support = 3.23, residual support = 13.1: HB3 GLN 102 - HN ALA 103 10.000% * 57.1577% (0.38 3.48 8.99) = 57.158% kept HD3 PRO 52 - HN ALA 103 10.000% * 36.0446% (0.24 3.42 22.09) = 36.045% kept HB3 GLN 16 - HN ALA 103 10.000% * 3.3194% (0.84 0.09 0.36) = 3.319% kept HB2 GLU- 10 - HN ALA 103 10.000% * 0.6924% (0.79 0.02 0.02) = 0.692% HB3 CYS 123 - HN ALA 103 10.000% * 0.6349% (0.73 0.02 0.02) = 0.635% HG3 LYS+ 120 - HN ALA 103 10.000% * 0.5861% (0.67 0.02 0.02) = 0.586% HB3 ARG+ 84 - HN ALA 103 10.000% * 0.5315% (0.61 0.02 0.02) = 0.532% HB3 MET 118 - HN ALA 103 10.000% * 0.4735% (0.54 0.02 0.02) = 0.474% HB3 GLU- 54 - HN ALA 103 10.000% * 0.3563% (0.41 0.02 0.02) = 0.356% HD3 LYS+ 63 - HN ALA 103 10.000% * 0.2035% (0.23 0.02 0.02) = 0.204% Peak 60 (8.35, 8.36, 127.86 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.38) kept Peak 61 (4.76, 8.36, 127.86 ppm): 9 chemical-shift based assignments, quality = 0.32, support = 1.69, residual support = 9.59: HD3 PRO 52 - HN ALA 103 11.111% * 43.1653% (0.13 3.42 22.09) = 43.165% kept HA ASN 15 - HN ALA 103 11.111% * 21.8393% (0.44 0.50 0.19) = 21.839% kept HA ASP- 115 - HN ALA 103 11.111% * 17.0034% (0.54 0.32 0.02) = 17.003% kept HA PRO 116 - HN ALA 103 11.111% * 13.7368% (0.41 0.34 0.02) = 13.737% kept HA VAL 40 - HN ALA 103 11.111% * 1.2067% (0.61 0.02 0.02) = 1.207% kept HA HIS+ 5 - HN ALA 103 11.111% * 1.1415% (0.58 0.02 0.02) = 1.142% kept HA MET 118 - HN ALA 103 11.111% * 1.0750% (0.54 0.02 0.02) = 1.075% kept HA LYS+ 113 - HN ALA 103 11.111% * 0.4620% (0.23 0.02 0.02) = 0.462% HA HIS+ 7 - HN ALA 103 11.111% * 0.3700% (0.19 0.02 0.02) = 0.370% Peak 62 (2.14, 8.36, 127.86 ppm): 9 chemical-shift based assignments, quality = 0.624, support = 2.25, residual support = 10.7: * HG3 GLN 102 - HN ALA 103 11.111% * 44.9640% (0.83 2.47 8.99) = 44.964% kept HD3 PRO 52 - HN ALA 103 11.111% * 28.2017% (0.38 3.42 22.09) = 28.202% kept HB VAL 47 - HN ALA 103 11.111% * 9.5031% (0.75 0.58 0.32) = 9.503% kept HG2 PRO 104 - HN ALA 103 11.111% * 8.1824% (0.31 1.18 4.36) = 8.182% kept HB2 ASP- 28 - HN ALA 103 11.111% * 4.4654% (0.75 0.27 0.02) = 4.465% kept HA1 GLY 58 - HN ALA 103 11.111% * 2.7215% (0.20 0.61 0.02) = 2.721% kept HB3 GLU- 75 - HN ALA 103 11.111% * 1.2758% (0.59 0.10 0.02) = 1.276% kept HB3 LYS+ 78 - HN ALA 103 11.111% * 0.3552% (0.81 0.02 0.02) = 0.355% HG3 GLN 16 - HN ALA 103 11.111% * 0.3310% (0.17 0.09 0.36) = 0.331% Peak 63 (8.90, 8.36, 127.86 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 3.34, residual support = 8.97: * HN GLN 102 - HN ALA 103 50.000% * 99.7925% (0.82 3.35 8.99) = 99.793% kept HN ASP- 36 - HN ALA 103 50.000% * 0.2075% (0.29 0.02 0.02) = 0.207% 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 = 0.482, support = 1.83, residual support = 3.26: * O HA MET 97 - HN MET 97 33.333% * 97.5964% (0.49 10.0 1.85 3.34) = 97.596% kept HA THR 95 - HN MET 97 33.333% * 2.3657% (0.28 1.0 0.79 0.02) = 2.366% kept HA GLU- 107 - HN MET 97 33.333% * 0.0379% (0.18 1.0 0.02 0.02) = 0.038% Peak 68 (1.66, 8.96, 127.54 ppm): 14 chemical-shift based assignments, quality = 0.885, support = 1.72, residual support = 3.07: * O HB3 MET 97 - HN MET 97 7.143% * 91.7135% (0.92 10.0 1.80 3.34) = 91.713% kept HB2 GLU- 18 - HN MET 97 7.143% * 2.7270% (0.53 1.0 0.94 0.02) = 2.727% kept HB3 GLU- 18 - HN MET 97 7.143% * 2.5229% (0.49 1.0 0.94 0.02) = 2.523% kept HD3 PRO 52 - HN MET 97 7.143% * 1.3379% (0.18 1.0 1.37 1.00) = 1.338% kept HB3 ARG+ 22 - HN MET 97 7.143% * 1.1361% (0.87 1.0 0.24 0.02) = 1.136% kept HG3 ARG+ 84 - HN MET 97 7.143% * 0.1104% (1.00 1.0 0.02 0.02) = 0.110% HB2 HIS+ 8 - HN MET 97 7.143% * 0.1104% (1.00 1.0 0.02 0.02) = 0.110% HD3 LYS+ 66 - HN MET 97 7.143% * 0.0958% (0.87 1.0 0.02 0.02) = 0.096% HB3 MET 126 - HN MET 97 7.143% * 0.0802% (0.73 1.0 0.02 0.02) = 0.080% HG2 LYS+ 66 - HN MET 97 7.143% * 0.0802% (0.73 1.0 0.02 0.02) = 0.080% HB VAL 99 - HN MET 97 7.143% * 0.0246% (0.22 1.0 0.02 0.02) = 0.025% HD3 LYS+ 55 - HN MET 97 7.143% * 0.0246% (0.22 1.0 0.02 0.02) = 0.025% HD2 LYS+ 120 - HN MET 97 7.143% * 0.0193% (0.18 1.0 0.02 0.02) = 0.019% HG LEU 23 - HN MET 97 7.143% * 0.0170% (0.15 1.0 0.02 0.02) = 0.017% Peak 69 (0.69, 8.96, 127.54 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 3.62, residual support = 10.7: QD1 ILE 19 - HN MET 97 11.111% * 41.0792% (1.00 4.25 13.06) = 41.079% kept HG12 ILE 19 - HN MET 97 11.111% * 40.2282% (0.97 4.30 13.06) = 40.228% kept QG2 VAL 94 - HN MET 97 11.111% * 9.6375% (0.98 1.01 1.12) = 9.637% kept HG LEU 67 - HN MET 97 11.111% * 5.5076% (0.76 0.74 0.02) = 5.508% kept HB2 LEU 9 - HN MET 97 11.111% * 1.8012% (0.73 0.26 0.02) = 1.801% kept HG2 PRO 59 - HN MET 97 11.111% * 1.2542% (0.73 0.18 0.02) = 1.254% kept QG2 ILE 101 - HN MET 97 11.111% * 0.3303% (0.41 0.08 0.02) = 0.330% QG1 VAL 62 - HN MET 97 11.111% * 0.1021% (0.53 0.02 0.02) = 0.102% QG2 ILE 48 - HN MET 97 11.111% * 0.0599% (0.31 0.02 0.02) = 0.060% Peak 70 (4.69, 8.96, 127.54 ppm): 8 chemical-shift based assignments, quality = 0.611, support = 0.717, residual support = 0.524: HA GLN 16 - HN MET 97 12.500% * 45.0211% (0.99 0.26 0.19) = 45.021% kept HD3 PRO 52 - HN MET 97 12.500% * 43.6093% (0.18 1.37 1.00) = 43.609% kept HA THR 61 - HN MET 97 12.500% * 3.4952% (1.00 0.02 0.02) = 3.495% kept HA ASN 119 - HN MET 97 12.500% * 3.4643% (0.99 0.02 0.02) = 3.464% kept HA TYR 83 - HN MET 97 12.500% * 2.4009% (0.69 0.02 0.02) = 2.401% kept HA ASP- 36 - HN MET 97 12.500% * 0.7782% (0.22 0.02 0.02) = 0.778% HA LYS+ 120 - HN MET 97 12.500% * 0.6917% (0.20 0.02 0.02) = 0.692% HA2 GLY 30 - HN MET 97 12.500% * 0.5393% (0.15 0.02 0.02) = 0.539% Peak 71 (4.94, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.396, support = 1.16, residual support = 2.83: HA HIS+ 98 - HN MET 97 33.333% * 64.3736% (0.45 1.26 3.97) = 64.374% kept HA ALA 33 - HN MET 97 33.333% * 34.9256% (0.31 1.00 0.77) = 34.926% kept HA GLN 102 - HN MET 97 33.333% * 0.7007% (0.31 0.02 0.02) = 0.701% Peak 72 (5.26, 8.96, 127.54 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.61, residual support = 0.61: HA PHE 21 - HN MET 97 100.000% *100.0000% (0.98 0.61 0.61) = 100.000% kept Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 73 (8.60, 8.96, 127.54 ppm): 5 chemical-shift based assignments, quality = 0.952, support = 2.86, residual support = 6.22: HN LYS+ 20 - HN MET 97 20.000% * 96.2332% (0.98 2.96 6.47) = 96.233% kept HN VAL 73 - HN MET 97 20.000% * 3.1049% (0.28 0.34 0.02) = 3.105% kept HN VAL 80 - HN MET 97 20.000% * 0.2728% (0.41 0.02 0.02) = 0.273% HN THR 39 - HN MET 97 20.000% * 0.2728% (0.41 0.02 0.02) = 0.273% HN SER 85 - HN MET 97 20.000% * 0.1162% (0.18 0.02 0.02) = 0.116% 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): 9 chemical-shift based assignments, quality = 0.949, support = 0.984, residual support = 0.922: * O HA MET 126 - HN MET 126 11.111% * 96.6105% (0.97 10.0 1.00 0.95) = 96.611% kept HD3 PRO 52 - HN MET 126 11.111% * 2.8210% (0.45 1.0 0.63 0.02) = 2.821% kept HA GLU- 64 - HN MET 126 11.111% * 0.1733% (0.87 1.0 0.02 0.02) = 0.173% HA ASP- 82 - HN MET 126 11.111% * 0.1250% (0.63 1.0 0.02 0.02) = 0.125% HA GLU- 109 - HN MET 126 11.111% * 0.0725% (0.36 1.0 0.02 0.02) = 0.073% HB3 HIS+ 14 - HN MET 126 11.111% * 0.0596% (0.30 1.0 0.02 0.02) = 0.060% HA LYS+ 44 - HN MET 126 11.111% * 0.0562% (0.28 1.0 0.02 0.02) = 0.056% HA ALA 11 - HN MET 126 11.111% * 0.0430% (0.22 1.0 0.02 0.02) = 0.043% HA VAL 73 - HN MET 126 11.111% * 0.0389% (0.19 1.0 0.02 0.02) = 0.039% 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): 8 chemical-shift based assignments, quality = 0.985, support = 2.42, residual support = 8.33: * O HA ASP- 36 - HN ASP- 36 12.500% * 95.9230% (1.00 10.0 2.49 8.65) = 95.923% kept HA LYS+ 120 - HN ASP- 36 12.500% * 2.3984% (1.00 1.0 0.50 0.02) = 2.398% kept HD3 PRO 52 - HN ASP- 36 12.500% * 1.4711% (0.19 1.0 1.59 2.52) = 1.471% kept HA LYS+ 20 - HN ASP- 36 12.500% * 0.0768% (0.80 1.0 0.02 0.02) = 0.077% HA TYR 83 - HN ASP- 36 12.500% * 0.0659% (0.69 1.0 0.02 0.02) = 0.066% HA ASN 119 - HN ASP- 36 12.500% * 0.0267% (0.28 1.0 0.02 0.02) = 0.027% HA THR 61 - HN ASP- 36 12.500% * 0.0214% (0.22 1.0 0.02 0.02) = 0.021% HA GLN 16 - HN ASP- 36 12.500% * 0.0168% (0.17 1.0 0.02 0.02) = 0.017% Peak 84 (2.64, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 1.29, residual support = 1.51: HD3 PRO 52 - HN ASP- 36 16.667% * 55.5914% (0.80 1.59 2.52) = 55.591% kept HA1 GLY 58 - HN ASP- 36 16.667% * 41.6750% (1.00 0.96 0.27) = 41.675% kept HE2 LYS+ 120 - HN ASP- 36 16.667% * 1.3626% (0.20 0.16 0.02) = 1.363% kept HB3 ASP- 82 - HN ASP- 36 16.667% * 0.8612% (0.99 0.02 0.02) = 0.861% HE2 LYS+ 20 - HN ASP- 36 16.667% * 0.2682% (0.31 0.02 0.02) = 0.268% HB2 ASP- 25 - HN ASP- 36 16.667% * 0.2416% (0.28 0.02 0.02) = 0.242% Reference assignment not found: HB3 ASP- 36 - HN ASP- 36 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 = 0.879, support = 2.59, residual support = 8.07: * O HB2 ASP- 36 - HN ASP- 36 16.667% * 79.5058% (1.00 10.0 2.81 8.65) = 79.506% kept O HB3 ASP- 36 - HN ASP- 36 16.667% * 12.3220% (0.15 10.0 2.04 8.65) = 12.322% kept HD3 PRO 52 - HN ASP- 36 16.667% * 4.5909% (0.73 1.0 1.59 2.52) = 4.591% kept HA1 GLY 58 - HN ASP- 36 16.667% * 3.5160% (0.92 1.0 0.96 0.27) = 3.516% kept HB2 ASP- 115 - HN ASP- 36 16.667% * 0.0546% (0.69 1.0 0.02 0.02) = 0.055% HB3 LYS+ 81 - HN ASP- 36 16.667% * 0.0108% (0.14 1.0 0.02 0.02) = 0.011% Peak 87 (4.28, 8.88, 126.48 ppm): 16 chemical-shift based assignments, quality = 0.674, support = 0.888, residual support = 1.74: HD3 PRO 52 - HN ASP- 36 6.250% * 34.6086% (0.40 1.59 2.52) = 34.609% kept HA PRO 52 - HN ASP- 36 6.250% * 34.2417% (0.92 0.69 2.52) = 34.242% kept HD3 PRO 59 - HN ASP- 36 6.250% * 22.6744% (0.92 0.45 0.02) = 22.674% kept HA ALA 91 - HN ASP- 36 6.250% * 1.0231% (0.94 0.02 0.02) = 1.023% kept HA SER 85 - HN ASP- 36 6.250% * 0.9984% (0.92 0.02 0.02) = 0.998% HA THR 106 - HN ASP- 36 6.250% * 0.9984% (0.92 0.02 0.02) = 0.998% HA VAL 65 - HN ASP- 36 6.250% * 0.9382% (0.87 0.02 0.02) = 0.938% HA ARG+ 84 - HN ASP- 36 6.250% * 0.9034% (0.83 0.02 0.02) = 0.903% HA LEU 90 - HN ASP- 36 6.250% * 0.8265% (0.76 0.02 0.02) = 0.827% HA VAL 73 - HN ASP- 36 6.250% * 0.7371% (0.68 0.02 0.02) = 0.737% HA GLU- 75 - HN ASP- 36 6.250% * 0.5690% (0.53 0.02 0.02) = 0.569% HA GLU- 18 - HN ASP- 36 6.250% * 0.4059% (0.37 0.02 0.02) = 0.406% HA PRO 104 - HN ASP- 36 6.250% * 0.3338% (0.31 0.02 0.02) = 0.334% HA GLU- 56 - HN ASP- 36 6.250% * 0.3338% (0.31 0.02 0.02) = 0.334% HA2 GLY 114 - HN ASP- 36 6.250% * 0.2408% (0.22 0.02 0.02) = 0.241% HA HIS+ 4 - HN ASP- 36 6.250% * 0.1669% (0.15 0.02 0.02) = 0.167% Peak 88 (7.76, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 2.67, residual support = 5.76: * T HN ALA 37 - HN ASP- 36 16.667% * 95.3496% (1.00 10.00 2.78 6.04) = 95.350% kept T HE22 GLN 16 - HN ASP- 36 16.667% * 4.0895% (0.25 10.00 0.35 0.02) = 4.089% kept T HE21 GLN 16 - HN ASP- 36 16.667% * 0.3530% (0.37 10.00 0.02 0.02) = 0.353% HN SER 124 - HN ASP- 36 16.667% * 0.0953% (1.00 1.00 0.02 0.02) = 0.095% HN VAL 125 - HN ASP- 36 16.667% * 0.0937% (0.98 1.00 0.02 0.02) = 0.094% HN ALA 42 - HN ASP- 36 16.667% * 0.0189% (0.20 1.00 0.02 0.02) = 0.019% Peak 89 (1.92, 8.88, 126.48 ppm): 15 chemical-shift based assignments, quality = 0.952, support = 1.01, residual support = 0.973: * O HB3 PRO 35 - HN ASP- 36 6.667% * 93.9077% (1.00 10.0 1.00 0.91) = 93.908% kept HD3 PRO 52 - HN ASP- 36 6.667% * 4.5873% (0.31 1.0 1.59 2.52) = 4.587% kept HB2 LEU 23 - HN ASP- 36 6.667% * 0.1841% (0.98 1.0 0.02 0.02) = 0.184% HB3 GLU- 56 - HN ASP- 36 6.667% * 0.1813% (0.96 1.0 0.02 0.02) = 0.181% HB ILE 29 - HN ASP- 36 6.667% * 0.1813% (0.96 1.0 0.02 0.02) = 0.181% HD3 LYS+ 63 - HN ASP- 36 6.667% * 0.1504% (0.80 1.0 0.02 0.02) = 0.150% HB2 PRO 116 - HN ASP- 36 6.667% * 0.1435% (0.76 1.0 0.02 0.02) = 0.144% HG2 PRO 112 - HN ASP- 36 6.667% * 0.1290% (0.69 1.0 0.02 0.02) = 0.129% HB3 GLN 102 - HN ASP- 36 6.667% * 0.1139% (0.61 1.0 0.02 0.02) = 0.114% HB3 GLU- 54 - HN ASP- 36 6.667% * 0.1063% (0.57 1.0 0.02 0.02) = 0.106% HB2 GLU- 75 - HN ASP- 36 6.667% * 0.0914% (0.49 1.0 0.02 0.02) = 0.091% HB3 MET 118 - HN ASP- 36 6.667% * 0.0772% (0.41 1.0 0.02 0.02) = 0.077% HB3 LYS+ 55 - HN ASP- 36 6.667% * 0.0580% (0.31 1.0 0.02 0.02) = 0.058% HG3 PRO 31 - HN ASP- 36 6.667% * 0.0468% (0.25 1.0 0.02 0.02) = 0.047% HB3 CYS 123 - HN ASP- 36 6.667% * 0.0418% (0.22 1.0 0.02 0.02) = 0.042% Peak 90 (2.10, 8.88, 126.48 ppm): 12 chemical-shift based assignments, quality = 0.574, support = 0.921, residual support = 1.15: HD3 PRO 52 - HN ASP- 36 8.333% * 43.9012% (0.42 1.59 2.52) = 43.901% kept HB3 LEU 43 - HN ASP- 36 8.333% * 18.8279% (0.94 0.30 0.02) = 18.828% kept HB VAL 65 - HN ASP- 36 8.333% * 16.2552% (0.92 0.27 0.02) = 16.255% kept HA1 GLY 58 - HN ASP- 36 8.333% * 12.0882% (0.19 0.96 0.27) = 12.088% kept HB3 LYS+ 120 - HN ASP- 36 8.333% * 2.4470% (0.15 0.24 0.02) = 2.447% kept HB3 GLU- 75 - HN ASP- 36 8.333% * 1.2890% (0.98 0.02 0.02) = 1.289% kept HG3 GLU- 56 - HN ASP- 36 8.333% * 1.2080% (0.92 0.02 0.02) = 1.208% kept HB VAL 87 - HN ASP- 36 8.333% * 1.1736% (0.90 0.02 0.02) = 1.174% kept HB VAL 125 - HN ASP- 36 8.333% * 0.7937% (0.61 0.02 0.02) = 0.794% HB2 LEU 43 - HN ASP- 36 8.333% * 0.7409% (0.57 0.02 0.02) = 0.741% HB2 LYS+ 110 - HN ASP- 36 8.333% * 0.6885% (0.53 0.02 0.02) = 0.688% HD3 LYS+ 110 - HN ASP- 36 8.333% * 0.5867% (0.45 0.02 0.02) = 0.587% Peak 91 (4.26, 8.78, 126.61 ppm): 18 chemical-shift based assignments, quality = 0.654, support = 1.85, residual support = 6.27: HA PRO 52 - HN THR 95 5.556% * 25.7261% (0.79 2.23 12.75) = 25.726% kept HD3 PRO 52 - HN THR 95 5.556% * 21.7205% (0.41 3.65 12.75) = 21.720% kept HA VAL 73 - HN THR 95 5.556% * 14.6753% (0.58 1.74 0.85) = 14.675% kept HD3 PRO 59 - HN THR 95 5.556% * 11.5403% (0.79 1.00 0.43) = 11.540% kept HA PRO 59 - HN THR 95 5.556% * 5.9496% (0.48 0.85 0.43) = 5.950% kept HA ARG+ 84 - HN THR 95 5.556% * 4.8439% (0.89 0.37 0.02) = 4.844% kept HA SER 85 - HN THR 95 5.556% * 4.1604% (0.79 0.36 0.54) = 4.160% kept HA ALA 91 - HN THR 95 5.556% * 3.0594% (0.76 0.28 0.02) = 3.059% kept HA GLU- 18 - HN THR 95 5.556% * 2.8566% (0.94 0.21 0.02) = 2.857% kept HA LYS+ 108 - HN THR 95 5.556% * 2.5991% (0.52 0.34 0.02) = 2.599% kept HA GLU- 75 - HN THR 95 5.556% * 1.7259% (0.99 0.12 0.02) = 1.726% kept HA GLU- 56 - HN THR 95 5.556% * 0.2584% (0.89 0.02 0.02) = 0.258% HA VAL 65 - HN THR 95 5.556% * 0.2500% (0.86 0.02 0.02) = 0.250% HA2 GLY 114 - HN THR 95 5.556% * 0.2307% (0.79 0.02 0.02) = 0.231% HA HIS+ 4 - HN THR 95 5.556% * 0.1979% (0.68 0.02 0.36) = 0.198% HA THR 106 - HN THR 95 5.556% * 0.0983% (0.34 0.02 0.02) = 0.098% HA LEU 90 - HN THR 95 5.556% * 0.0570% (0.20 0.02 0.02) = 0.057% HA HIS+ 8 - HN THR 95 5.556% * 0.0505% (0.17 0.02 0.02) = 0.050% Peak 92 (8.77, 8.78, 126.61 ppm): 1 diagonal assignment: * HN THR 95 - HN THR 95 (0.89) kept Peak 93 (3.99, 8.78, 126.61 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 2.19, residual support = 10.4: * O HB THR 95 - HN THR 95 12.500% * 89.5747% (0.99 10.0 2.03 10.19) = 89.575% kept HD3 PRO 52 - HN THR 95 12.500% * 10.0042% (0.61 1.0 3.65 12.75) = 10.004% kept HA1 GLY 92 - HN THR 95 12.500% * 0.0896% (0.99 1.0 0.02 0.02) = 0.090% HA LYS+ 44 - HN THR 95 12.500% * 0.0896% (0.99 1.0 0.02 0.02) = 0.090% HB3 SER 77 - HN THR 95 12.500% * 0.0885% (0.98 1.0 0.02 0.02) = 0.088% HB3 HIS+ 5 - HN THR 95 12.500% * 0.0685% (0.76 1.0 0.02 0.02) = 0.068% HB THR 39 - HN THR 95 12.500% * 0.0650% (0.72 1.0 0.02 0.02) = 0.065% HA ALA 93 - HN THR 95 12.500% * 0.0199% (0.22 1.0 0.02 0.02) = 0.020% Peak 94 (0.67, 8.78, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.409, support = 2.08, residual support = 3.97: QG2 VAL 94 - HN THR 95 25.000% * 64.2559% (0.41 2.81 6.01) = 64.256% kept HG12 ILE 19 - HN THR 95 25.000% * 19.6611% (0.44 0.79 0.31) = 19.661% kept QD1 ILE 19 - HN THR 95 25.000% * 15.0579% (0.34 0.80 0.31) = 15.058% kept QG1 VAL 62 - HN THR 95 25.000% * 1.0252% (0.91 0.02 0.02) = 1.025% kept Peak 95 (1.07, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.694, support = 2.13, residual support = 7.44: QG2 THR 95 - HN THR 95 33.333% * 72.6304% (0.60 2.69 10.19) = 72.630% kept HG LEU 74 - HN THR 95 33.333% * 27.2324% (0.95 0.64 0.16) = 27.232% kept QG2 THR 79 - HN THR 95 33.333% * 0.1372% (0.15 0.02 0.02) = 0.137% Peak 96 (4.86, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.983, support = 3.28, residual support = 9.96: * O HA THR 95 - HN THR 95 33.333% * 97.6724% (0.99 10.0 3.34 10.19) = 97.672% kept HA ILE 19 - HN THR 95 33.333% * 2.2762% (0.76 1.0 0.61 0.31) = 2.276% kept HA SER 69 - HN THR 95 33.333% * 0.0514% (0.52 1.0 0.02 0.02) = 0.051% Peak 97 (4.40, 8.78, 126.61 ppm): 12 chemical-shift based assignments, quality = 0.643, support = 2.2, residual support = 4.36: HA VAL 73 - HN THR 95 8.333% * 42.8107% (0.94 1.74 0.85) = 42.811% kept HD3 PRO 52 - HN THR 95 8.333% * 30.8063% (0.32 3.65 12.75) = 30.806% kept HA TRP 51 - HN THR 95 8.333% * 22.4757% (0.60 1.44 0.32) = 22.476% kept HA LYS+ 60 - HN THR 95 8.333% * 1.9247% (0.27 0.27 0.02) = 1.925% kept HA SER 88 - HN THR 95 8.333% * 0.4764% (0.91 0.02 0.02) = 0.476% HA THR 24 - HN THR 95 8.333% * 0.3339% (0.64 0.02 0.02) = 0.334% HA HIS+ 14 - HN THR 95 8.333% * 0.3130% (0.60 0.02 0.02) = 0.313% HA CYS 121 - HN THR 95 8.333% * 0.1937% (0.37 0.02 0.02) = 0.194% HA LYS+ 66 - HN THR 95 8.333% * 0.1937% (0.37 0.02 0.14) = 0.194% HA ASN 57 - HN THR 95 8.333% * 0.1937% (0.37 0.02 0.02) = 0.194% HA ALA 37 - HN THR 95 8.333% * 0.1760% (0.34 0.02 0.02) = 0.176% HA THR 38 - HN THR 95 8.333% * 0.1021% (0.20 0.02 0.02) = 0.102% Peak 98 (1.84, 8.78, 126.61 ppm): 10 chemical-shift based assignments, quality = 0.689, support = 1.42, residual support = 2.76: HB3 PRO 59 - HN THR 95 10.000% * 19.7826% (0.94 1.03 0.43) = 19.783% kept HD3 PRO 52 - HN THR 95 10.000% * 19.4843% (0.26 3.65 12.75) = 19.484% kept HB3 LYS+ 72 - HN THR 95 10.000% * 17.8885% (0.83 1.05 0.21) = 17.889% kept HB2 PRO 59 - HN THR 95 10.000% * 15.8154% (0.79 0.97 0.43) = 15.815% kept HB2 PRO 104 - HN THR 95 10.000% * 9.5287% (0.79 0.58 0.02) = 9.529% kept HB VAL 73 - HN THR 95 10.000% * 8.2303% (0.44 0.90 0.85) = 8.230% kept HB2 LYS+ 66 - HN THR 95 10.000% * 6.4730% (0.99 0.32 0.14) = 6.473% kept HD3 LYS+ 72 - HN THR 95 10.000% * 2.2736% (0.20 0.56 0.21) = 2.274% kept HG3 PRO 112 - HN THR 95 10.000% * 0.3849% (0.94 0.02 0.02) = 0.385% HD3 LYS+ 117 - HN THR 95 10.000% * 0.1388% (0.34 0.02 0.02) = 0.139% 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): 1 diagonal assignment: * HD22 ASN 89 - HD22 ASN 89 (0.94) kept Peak 103 (5.90, 7.85, 126.70 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 0.02, residual support = 0.679: * HA ASN 89 - HD22 ASN 89 100.000% *100.0000% (1.00 0.02 0.68) = 100.000% kept Not enough support, support cutoff is 0.35 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 (0.80) kept HN SER 124 - HN SER 124 (0.80) kept Reference assignment not found: HN VAL 125 - HN SER 124 Peak 113 (3.88, 7.75, 125.98 ppm): 24 chemical-shift based assignments, quality = 0.838, support = 0.937, residual support = 0.822: * O HA VAL 125 - HN VAL 125 4.167% * 91.0239% (0.87 10.0 1.00 0.90) = 91.024% kept HD3 PRO 52 - HN VAL 125 4.167% * 3.3737% (0.60 1.0 0.54 0.15) = 3.374% kept HA VAL 125 - HN SER 124 4.167% * 2.0638% (0.83 1.0 0.24 0.02) = 2.064% kept HD3 PRO 52 - HN SER 124 4.167% * 1.5663% (0.57 1.0 0.26 0.02) = 1.566% kept HD2 PRO 116 - HN VAL 125 4.167% * 0.1804% (0.86 1.0 0.02 0.02) = 0.180% HD2 PRO 86 - HN VAL 125 4.167% * 0.1757% (0.84 1.0 0.02 0.02) = 0.176% HD2 PRO 116 - HN SER 124 4.167% * 0.1725% (0.82 1.0 0.02 0.02) = 0.172% HD2 PRO 86 - HN SER 124 4.167% * 0.1680% (0.80 1.0 0.02 0.02) = 0.168% HB2 SER 85 - HN VAL 125 4.167% * 0.1633% (0.78 1.0 0.02 0.02) = 0.163% HB2 SER 85 - HN SER 124 4.167% * 0.1561% (0.75 1.0 0.02 0.02) = 0.156% HA LYS+ 44 - HN VAL 125 4.167% * 0.1295% (0.62 1.0 0.02 0.02) = 0.130% HA LYS+ 44 - HN SER 124 4.167% * 0.1238% (0.59 1.0 0.02 0.02) = 0.124% HA VAL 87 - HN VAL 125 4.167% * 0.1031% (0.49 1.0 0.02 0.02) = 0.103% HA VAL 87 - HN SER 124 4.167% * 0.0985% (0.47 1.0 0.02 0.02) = 0.099% HB3 SER 88 - HN VAL 125 4.167% * 0.0886% (0.42 1.0 0.02 0.02) = 0.089% HB3 SER 88 - HN SER 124 4.167% * 0.0847% (0.40 1.0 0.02 0.02) = 0.085% HA ILE 48 - HN VAL 125 4.167% * 0.0689% (0.33 1.0 0.02 0.02) = 0.069% HA ILE 48 - HN SER 124 4.167% * 0.0659% (0.31 1.0 0.02 0.02) = 0.066% HB3 SER 77 - HN VAL 125 4.167% * 0.0426% (0.20 1.0 0.02 0.02) = 0.043% HB3 SER 77 - HN SER 124 4.167% * 0.0407% (0.19 1.0 0.02 0.02) = 0.041% HB2 SER 77 - HN VAL 125 4.167% * 0.0281% (0.13 1.0 0.02 0.02) = 0.028% HD3 PRO 86 - HN VAL 125 4.167% * 0.0281% (0.13 1.0 0.02 0.02) = 0.028% HB2 SER 77 - HN SER 124 4.167% * 0.0269% (0.13 1.0 0.02 0.02) = 0.027% HD3 PRO 86 - HN SER 124 4.167% * 0.0269% (0.13 1.0 0.02 0.02) = 0.027% 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 (0.65) kept Peak 117 (4.48, 7.77, 125.85 ppm): 26 chemical-shift based assignments, quality = 0.62, support = 0.945, residual support = 0.863: * O HA CYS 123 - HN SER 124 3.846% * 93.0855% (0.65 10.0 1.00 0.92) = 93.085% kept HA CYS 123 - HN VAL 125 3.846% * 2.0791% (0.61 1.0 0.24 0.02) = 2.079% kept HD3 PRO 52 - HN VAL 125 3.846% * 1.6358% (0.21 1.0 0.54 0.15) = 1.636% kept HD3 PRO 52 - HN SER 124 3.846% * 0.8435% (0.23 1.0 0.26 0.02) = 0.844% HA ASN 76 - HN SER 124 3.846% * 0.2199% (0.77 1.0 0.02 0.02) = 0.220% HA ASN 76 - HN VAL 125 3.846% * 0.2071% (0.72 1.0 0.02 0.02) = 0.207% HA SER 77 - HN SER 124 3.846% * 0.1597% (0.56 1.0 0.02 0.02) = 0.160% HA SER 77 - HN VAL 125 3.846% * 0.1504% (0.52 1.0 0.02 0.02) = 0.150% HA ALA 103 - HN SER 124 3.846% * 0.1316% (0.46 1.0 0.02 0.02) = 0.132% HA ALA 103 - HN VAL 125 3.846% * 0.1240% (0.43 1.0 0.02 0.02) = 0.124% HA LYS+ 32 - HN SER 124 3.846% * 0.1223% (0.43 1.0 0.02 0.02) = 0.122% HA VAL 73 - HN SER 124 3.846% * 0.1194% (0.42 1.0 0.02 0.02) = 0.119% HA LYS+ 32 - HN VAL 125 3.846% * 0.1152% (0.40 1.0 0.02 0.02) = 0.115% HA VAL 73 - HN VAL 125 3.846% * 0.1125% (0.39 1.0 0.02 0.02) = 0.112% HA PRO 86 - HN SER 124 3.846% * 0.1042% (0.36 1.0 0.02 0.02) = 0.104% HA PRO 86 - HN VAL 125 3.846% * 0.0982% (0.34 1.0 0.02 0.02) = 0.098% HA ILE 100 - HN SER 124 3.846% * 0.0873% (0.30 1.0 0.02 0.02) = 0.087% HA ILE 100 - HN VAL 125 3.846% * 0.0822% (0.29 1.0 0.02 0.02) = 0.082% HA ILE 101 - HN SER 124 3.846% * 0.0793% (0.28 1.0 0.02 0.02) = 0.079% HA ILE 101 - HN VAL 125 3.846% * 0.0747% (0.26 1.0 0.02 0.02) = 0.075% HB THR 46 - HN SER 124 3.846% * 0.0718% (0.25 1.0 0.02 0.02) = 0.072% HA LYS+ 55 - HN SER 124 3.846% * 0.0718% (0.25 1.0 0.02 0.02) = 0.072% HA LYS+ 55 - HN VAL 125 3.846% * 0.0676% (0.24 1.0 0.02 0.02) = 0.068% HB THR 46 - HN VAL 125 3.846% * 0.0676% (0.24 1.0 0.02 0.02) = 0.068% HA GLU- 50 - HN SER 124 3.846% * 0.0460% (0.16 1.0 0.02 0.02) = 0.046% HA GLU- 50 - HN VAL 125 3.846% * 0.0433% (0.15 1.0 0.02 0.02) = 0.043% 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 = 0.994, support = 3.12, residual support = 13.0: * O HA ILE 19 - HN LYS+ 20 33.333% * 98.2522% (1.00 10.0 3.17 13.20) = 98.252% kept HA THR 95 - HN LYS+ 20 33.333% * 1.6571% (0.76 1.0 0.44 0.02) = 1.657% kept HA SER 69 - HN LYS+ 20 33.333% * 0.0907% (0.92 1.0 0.02 0.02) = 0.091% Peak 125 (0.00, 8.60, 125.48 ppm): 1 chemical-shift based assignment, quality = 0.999, support = 4.01, residual support = 13.2: * QG2 ILE 19 - HN LYS+ 20 100.000% *100.0000% (1.00 4.01 13.20) = 100.000% kept Peak 126 (0.67, 8.60, 125.48 ppm): 7 chemical-shift based assignments, quality = 0.625, support = 3.32, residual support = 11.1: HG12 ILE 19 - HN LYS+ 20 14.286% * 41.0033% (0.65 3.70 13.20) = 41.003% kept QD1 ILE 19 - HN LYS+ 20 14.286% * 38.1670% (0.53 4.24 13.20) = 38.167% kept QG2 VAL 94 - HN LYS+ 20 14.286% * 11.9296% (0.61 1.15 5.49) = 11.930% kept QG1 VAL 62 - HN LYS+ 20 14.286% * 8.7546% (1.00 0.51 0.02) = 8.755% kept HG LEU 67 - HN LYS+ 20 14.286% * 0.0528% (0.15 0.02 0.02) = 0.053% HB2 LEU 9 - HN LYS+ 20 14.286% * 0.0463% (0.14 0.02 0.02) = 0.046% HG2 PRO 59 - HN LYS+ 20 14.286% * 0.0463% (0.14 0.02 0.02) = 0.046% Peak 127 (1.35, 8.60, 125.48 ppm): 11 chemical-shift based assignments, quality = 0.602, support = 3.93, residual support = 15.3: O HB3 LYS+ 20 - HN LYS+ 20 9.091% * 38.3367% (0.41 10.0 4.02 16.39) = 38.337% kept HG13 ILE 19 - HN LYS+ 20 9.091% * 20.2298% (0.98 1.0 4.43 13.20) = 20.230% kept * HG3 LYS+ 20 - HN LYS+ 20 9.091% * 19.7121% (0.96 1.0 4.38 16.39) = 19.712% kept O HB2 LYS+ 20 - HN LYS+ 20 9.091% * 16.3312% (0.17 10.0 3.28 16.39) = 16.331% kept HG LEU 74 - HN LYS+ 20 9.091% * 5.0590% (0.56 1.0 1.95 8.97) = 5.059% kept HG3 ARG+ 22 - HN LYS+ 20 9.091% * 0.0900% (0.96 1.0 0.02 1.63) = 0.090% QB ALA 91 - HN LYS+ 20 9.091% * 0.0779% (0.83 1.0 0.02 0.02) = 0.078% HB2 LEU 17 - HN LYS+ 20 9.091% * 0.0713% (0.76 1.0 0.02 0.02) = 0.071% QB ALA 11 - HN LYS+ 20 9.091% * 0.0528% (0.57 1.0 0.02 0.02) = 0.053% QG2 THR 39 - HN LYS+ 20 9.091% * 0.0208% (0.22 1.0 0.02 0.02) = 0.021% HB2 LYS+ 120 - HN LYS+ 20 9.091% * 0.0185% (0.20 1.0 0.02 0.02) = 0.018% Peak 128 (4.79, 8.60, 125.48 ppm): 6 chemical-shift based assignments, quality = 0.516, support = 3.05, residual support = 25.1: HD3 PRO 52 - HN LYS+ 20 16.667% * 51.7114% (0.14 5.56 48.41) = 51.711% kept HA PRO 116 - HN LYS+ 20 16.667% * 23.6775% (0.96 0.38 0.10) = 23.677% kept HA ASP- 115 - HN LYS+ 20 16.667% * 21.8571% (0.87 0.39 0.10) = 21.857% kept HA LYS+ 113 - HN LYS+ 20 16.667% * 1.2785% (0.99 0.02 0.02) = 1.279% kept HA ASN 15 - HN LYS+ 20 16.667% * 1.2202% (0.94 0.02 0.16) = 1.220% kept HA GLU- 107 - HN LYS+ 20 16.667% * 0.2553% (0.20 0.02 0.02) = 0.255% Peak 129 (1.02, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.669, support = 2.8, residual support = 12.6: * HG2 LYS+ 20 - HN LYS+ 20 25.000% * 50.7049% (0.49 3.68 16.39) = 50.705% kept HG LEU 74 - HN LYS+ 20 25.000% * 48.2969% (0.88 1.95 8.97) = 48.297% kept HG13 ILE 100 - HN LYS+ 20 25.000% * 0.5653% (1.00 0.02 0.02) = 0.565% QG1 VAL 99 - HN LYS+ 20 25.000% * 0.4329% (0.76 0.02 0.02) = 0.433% Peak 130 (4.65, 8.60, 125.48 ppm): 5 chemical-shift based assignments, quality = 0.955, support = 2.94, residual support = 18.0: * O HA LYS+ 20 - HN LYS+ 20 20.000% * 94.6246% (1.00 10.0 2.80 16.39) = 94.625% kept HD3 PRO 52 - HN LYS+ 20 20.000% * 5.1914% (0.20 1.0 5.56 48.41) = 5.191% kept HA LYS+ 120 - HN LYS+ 20 20.000% * 0.0790% (0.83 1.0 0.02 0.02) = 0.079% HA ASP- 36 - HN LYS+ 20 20.000% * 0.0758% (0.80 1.0 0.02 0.02) = 0.076% HA TYR 83 - HN LYS+ 20 20.000% * 0.0292% (0.31 1.0 0.02 0.02) = 0.029% 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 = 0.923, support = 2.58, residual support = 9.03: * O HA PHE 21 - HN ARG+ 22 100.000% *100.0000% (0.92 10.0 2.58 9.03) = 100.000% kept Peak 134 (1.20, 8.94, 125.29 ppm): 3 chemical-shift based assignments, quality = 0.718, support = 1.05, residual support = 0.961: HB ILE 68 - HN ARG+ 22 33.333% * 58.1087% (0.57 1.39 1.02) = 58.109% kept HG LEU 74 - HN ARG+ 22 33.333% * 40.7051% (0.93 0.59 0.91) = 40.705% kept HD2 LYS+ 111 - HN ARG+ 22 33.333% * 1.1862% (0.80 0.02 0.02) = 1.186% kept Peak 135 (0.94, 8.94, 125.29 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 1.57, residual support = 2.21: HG12 ILE 29 - HN ARG+ 22 8.333% * 38.0590% (0.90 2.29 3.13) = 38.059% kept QG2 ILE 29 - HN ARG+ 22 8.333% * 26.1254% (0.80 1.76 3.13) = 26.125% kept HG12 ILE 68 - HN ARG+ 22 8.333% * 13.0113% (0.80 0.88 1.02) = 13.011% kept QD1 LEU 17 - HN ARG+ 22 8.333% * 12.1890% (0.99 0.66 0.02) = 12.189% kept HG LEU 74 - HN ARG+ 22 8.333% * 7.2444% (0.66 0.59 0.91) = 7.244% kept QG2 VAL 73 - HN ARG+ 22 8.333% * 1.9336% (0.57 0.18 0.02) = 1.934% kept QG1 VAL 105 - HN ARG+ 22 8.333% * 0.3697% (1.00 0.02 0.02) = 0.370% QG2 VAL 62 - HN ARG+ 22 8.333% * 0.3214% (0.87 0.02 0.02) = 0.321% HG3 LYS+ 63 - HN ARG+ 22 8.333% * 0.2545% (0.69 0.02 0.02) = 0.255% QG2 VAL 99 - HN ARG+ 22 8.333% * 0.2247% (0.61 0.02 0.02) = 0.225% HD3 LYS+ 120 - HN ARG+ 22 8.333% * 0.2098% (0.57 0.02 0.02) = 0.210% QD1 ILE 100 - HN ARG+ 22 8.333% * 0.0573% (0.15 0.02 0.02) = 0.057% Peak 136 (0.72, 8.94, 125.29 ppm): 12 chemical-shift based assignments, quality = 0.683, support = 0.801, residual support = 0.675: QD1 ILE 68 - HN ARG+ 22 8.333% * 32.4594% (0.92 0.84 1.02) = 32.459% kept QD1 LEU 9 - HN ARG+ 22 8.333% * 30.0199% (0.76 0.93 0.56) = 30.020% kept HB2 LEU 9 - HN ARG+ 22 8.333% * 15.6004% (0.31 1.20 0.56) = 15.600% kept QD2 LEU 9 - HN ARG+ 22 8.333% * 8.9789% (0.92 0.23 0.56) = 8.979% kept HG LEU 67 - HN ARG+ 22 8.333% * 4.3688% (0.28 0.37 0.02) = 4.369% kept HG LEU 74 - HN ARG+ 22 8.333% * 3.9630% (0.16 0.59 0.91) = 3.963% kept HG2 PRO 59 - HN ARG+ 22 8.333% * 1.3039% (0.31 0.10 0.02) = 1.304% kept QG2 VAL 40 - HN ARG+ 22 8.333% * 0.8410% (1.00 0.02 0.02) = 0.841% HG2 LYS+ 120 - HN ARG+ 22 8.333% * 0.8336% (0.99 0.02 0.02) = 0.834% QG2 ILE 48 - HN ARG+ 22 8.333% * 0.6107% (0.73 0.02 0.02) = 0.611% HG3 LYS+ 66 - HN ARG+ 22 8.333% * 0.5101% (0.61 0.02 0.02) = 0.510% QG2 ILE 101 - HN ARG+ 22 8.333% * 0.5101% (0.61 0.02 0.02) = 0.510% Peak 137 (5.14, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 2.51, residual support = 5.37: * O HA ARG+ 22 - HN ARG+ 22 100.000% *100.0000% (0.65 10.0 2.51 5.37) = 100.000% kept Peak 138 (8.29, 8.94, 125.29 ppm): 8 chemical-shift based assignments, quality = 0.878, support = 0.513, residual support = 0.265: HN LEU 9 - HN ARG+ 22 12.500% * 33.7486% (0.87 0.67 0.56) = 33.749% kept HN ASP- 28 - HN ARG+ 22 12.500% * 30.1167% (1.00 0.52 0.15) = 30.117% kept HN HIS+ 8 - HN ARG+ 22 12.500% * 25.6539% (1.00 0.45 0.11) = 25.654% kept HN GLN 16 - HN ARG+ 22 12.500% * 3.8830% (0.31 0.22 0.02) = 3.883% kept HN HIS+ 7 - HN ARG+ 22 12.500% * 2.8243% (0.41 0.12 0.02) = 2.824% kept HN VAL 99 - HN ARG+ 22 12.500% * 2.0095% (0.22 0.16 0.02) = 2.009% kept HN ASN 89 - HN ARG+ 22 12.500% * 0.9251% (0.80 0.02 0.02) = 0.925% HN ALA 91 - HN ARG+ 22 12.500% * 0.8389% (0.73 0.02 0.02) = 0.839% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 139 (1.67, 8.94, 125.29 ppm): 12 chemical-shift based assignments, quality = 0.535, support = 2.54, residual support = 4.76: * O HB3 ARG+ 22 - HN ARG+ 22 8.333% * 86.0505% (0.53 10.0 2.81 5.37) = 86.051% kept HB2 HIS+ 8 - HN ARG+ 22 8.333% * 5.6094% (0.84 1.0 0.82 0.11) = 5.609% kept HD3 PRO 52 - HN ARG+ 22 8.333% * 3.3162% (0.18 1.0 2.25 3.94) = 3.316% kept HB2 GLU- 18 - HN ARG+ 22 8.333% * 1.7421% (0.87 1.0 0.25 0.02) = 1.742% kept HB3 GLU- 18 - HN ARG+ 22 8.333% * 1.6775% (0.84 1.0 0.25 0.02) = 1.678% kept HG3 ARG+ 84 - HN ARG+ 22 8.333% * 0.8491% (0.84 1.0 0.12 0.02) = 0.849% HD3 LYS+ 66 - HN ARG+ 22 8.333% * 0.1632% (1.00 1.0 0.02 0.02) = 0.163% HB3 MET 126 - HN ARG+ 22 8.333% * 0.1603% (0.98 1.0 0.02 0.02) = 0.160% HG2 LYS+ 66 - HN ARG+ 22 8.333% * 0.1603% (0.98 1.0 0.02 0.02) = 0.160% HB3 MET 97 - HN ARG+ 22 8.333% * 0.0992% (0.61 1.0 0.02 0.02) = 0.099% HB VAL 99 - HN ARG+ 22 8.333% * 0.0861% (0.53 1.0 0.02 0.02) = 0.086% HD3 LYS+ 55 - HN ARG+ 22 8.333% * 0.0861% (0.53 1.0 0.02 0.02) = 0.086% Peak 140 (1.34, 8.94, 125.29 ppm): 8 chemical-shift based assignments, quality = 0.608, support = 1.85, residual support = 2.61: HG3 LYS+ 20 - HN ARG+ 22 12.500% * 38.6771% (0.76 1.86 1.63) = 38.677% kept * HG3 ARG+ 22 - HN ARG+ 22 12.500% * 35.1817% (0.45 2.88 5.37) = 35.182% kept HG LEU 74 - HN ARG+ 22 12.500% * 9.6468% (0.60 0.59 0.91) = 9.647% kept HB2 LEU 17 - HN ARG+ 22 12.500% * 6.4616% (0.97 0.25 0.02) = 6.462% kept QB ALA 103 - HN ARG+ 22 12.500% * 5.1488% (0.28 0.68 0.02) = 5.149% kept HG13 ILE 19 - HN ARG+ 22 12.500% * 4.1881% (0.49 0.32 0.11) = 4.188% kept QB ALA 11 - HN ARG+ 22 12.500% * 0.5442% (1.00 0.02 0.02) = 0.544% QB ALA 91 - HN ARG+ 22 12.500% * 0.1516% (0.28 0.02 0.02) = 0.152% Peak 141 (1.13, 8.19, 125.39 ppm): 7 chemical-shift based assignments, quality = 0.987, support = 2.64, residual support = 6.74: * O QB ALA 33 - HN ALA 33 14.286% * 78.7179% (0.99 10.0 2.36 6.37) = 78.718% kept HG3 LYS+ 32 - HN ALA 33 14.286% * 17.2899% (1.00 1.0 4.36 9.81) = 17.290% kept HG LEU 74 - HN ALA 33 14.286% * 3.5036% (1.00 1.0 0.88 1.04) = 3.504% kept QG2 THR 96 - HN ALA 33 14.286% * 0.3988% (0.65 1.0 0.16 0.19) = 0.399% HD3 LYS+ 111 - HN ALA 33 14.286% * 0.0636% (0.80 1.0 0.02 0.02) = 0.064% HG3 PRO 59 - HN ALA 33 14.286% * 0.0139% (0.17 1.0 0.02 0.02) = 0.014% QG2 THR 61 - HN ALA 33 14.286% * 0.0123% (0.15 1.0 0.02 0.02) = 0.012% Peak 142 (4.47, 8.19, 125.39 ppm): 12 chemical-shift based assignments, quality = 0.924, support = 2.85, residual support = 10.1: * O HA LYS+ 32 - HN ALA 33 8.333% * 94.3671% (0.96 10.0 2.83 9.81) = 94.367% kept HD3 PRO 52 - HN ALA 33 8.333% * 5.0121% (0.29 1.0 3.59 17.10) = 5.012% kept HA ALA 103 - HN ALA 33 8.333% * 0.0958% (0.98 1.0 0.02 0.02) = 0.096% HA PRO 86 - HN ALA 33 8.333% * 0.0903% (0.92 1.0 0.02 0.02) = 0.090% HA ILE 100 - HN ALA 33 8.333% * 0.0848% (0.87 1.0 0.02 0.02) = 0.085% HA ILE 101 - HN ALA 33 8.333% * 0.0817% (0.83 1.0 0.02 0.02) = 0.082% HA GLU- 50 - HN ALA 33 8.333% * 0.0633% (0.65 1.0 0.02 0.02) = 0.063% HA VAL 73 - HN ALA 33 8.333% * 0.0578% (0.59 1.0 0.02 0.02) = 0.058% HA VAL 99 - HN ALA 33 8.333% * 0.0476% (0.49 1.0 0.02 0.02) = 0.048% HA ASN 76 - HN ALA 33 8.333% * 0.0476% (0.49 1.0 0.02 0.02) = 0.048% HA CYS 123 - HN ALA 33 8.333% * 0.0302% (0.31 1.0 0.02 0.02) = 0.030% HA SER 77 - HN ALA 33 8.333% * 0.0218% (0.22 1.0 0.02 0.02) = 0.022% Peak 143 (1.58, 8.19, 125.39 ppm): 13 chemical-shift based assignments, quality = 0.73, support = 2.61, residual support = 6.11: HB3 LYS+ 32 - HN ALA 33 7.692% * 37.6644% (0.73 4.25 9.81) = 37.664% kept HB2 PRO 31 - HN ALA 33 7.692% * 20.8552% (1.00 1.71 0.33) = 20.855% kept HG LEU 17 - HN ALA 33 7.692% * 10.1979% (0.90 0.93 3.42) = 10.198% kept HD3 LYS+ 32 - HN ALA 33 7.692% * 8.6699% (0.25 2.85 9.81) = 8.670% kept HB ILE 19 - HN ALA 33 7.692% * 7.3636% (0.92 0.65 0.02) = 7.364% kept HD3 PRO 52 - HN ALA 33 7.692% * 6.4004% (0.15 3.59 17.10) = 6.400% kept HD3 LYS+ 60 - HN ALA 33 7.692% * 3.3716% (0.83 0.33 0.02) = 3.372% kept HG3 LYS+ 60 - HN ALA 33 7.692% * 2.2365% (0.94 0.19 0.02) = 2.237% kept HB3 LEU 9 - HN ALA 33 7.692% * 1.7557% (0.41 0.35 0.49) = 1.756% kept HB3 LEU 17 - HN ALA 33 7.692% * 1.2548% (0.17 0.59 3.42) = 1.255% kept HB3 LEU 90 - HN ALA 33 7.692% * 0.1003% (0.41 0.02 0.02) = 0.100% HG13 ILE 29 - HN ALA 33 7.692% * 0.0753% (0.31 0.02 0.02) = 0.075% QG2 THR 24 - HN ALA 33 7.692% * 0.0543% (0.22 0.02 0.02) = 0.054% Peak 144 (8.19, 8.19, 125.39 ppm): 1 diagonal assignment: * HN ALA 33 - HN ALA 33 (0.94) kept Peak 145 (4.92, 8.19, 125.39 ppm): 3 chemical-shift based assignments, quality = 0.92, support = 2.32, residual support = 6.35: * O HA ALA 33 - HN ALA 33 33.333% * 99.7931% (0.92 10.0 2.33 6.37) = 99.793% kept HA HIS+ 98 - HN ALA 33 33.333% * 0.1071% (0.99 1.0 0.02 0.02) = 0.107% HA GLN 102 - HN ALA 33 33.333% * 0.0998% (0.92 1.0 0.02 0.02) = 0.100% Peak 146 (1.28, 8.19, 125.39 ppm): 6 chemical-shift based assignments, quality = 0.696, support = 2.68, residual support = 7.02: HG2 LYS+ 32 - HN ALA 33 16.667% * 68.3679% (0.65 3.60 9.81) = 68.368% kept HG LEU 74 - HN ALA 33 16.667% * 19.5764% (0.76 0.88 1.04) = 19.576% kept HB3 LEU 74 - HN ALA 33 16.667% * 10.6688% (1.00 0.36 1.04) = 10.669% kept HB2 LYS+ 81 - HN ALA 33 16.667% * 0.5852% (1.00 0.02 0.02) = 0.585% HB2 LYS+ 55 - HN ALA 33 16.667% * 0.4696% (0.80 0.02 0.02) = 0.470% QG2 THR 46 - HN ALA 33 16.667% * 0.3321% (0.57 0.02 0.02) = 0.332% Peak 147 (8.78, 8.19, 125.39 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 2.89, residual support = 6.63: * HN PHE 34 - HN ALA 33 25.000% * 68.6036% (0.49 4.00 9.59) = 68.604% kept HN THR 95 - HN ALA 33 25.000% * 17.0055% (1.00 0.48 0.16) = 17.006% kept HN SER 69 - HN ALA 33 25.000% * 14.1734% (0.92 0.44 0.12) = 14.173% kept HN VAL 62 - HN ALA 33 25.000% * 0.2175% (0.31 0.02 0.02) = 0.217% Peak 149 (4.68, 8.12, 125.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 150 (4.23, 8.12, 125.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 151 (8.02, 8.01, 125.15 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (0.96) kept Peak 152 (4.34, 8.01, 125.15 ppm): 12 chemical-shift based assignments, quality = 0.532, support = 0.174, residual support = 0.0859: HD3 PRO 52 - HN LYS+ 111 8.333% * 50.4551% (0.36 0.32 0.15) = 50.455% kept HA VAL 94 - HN LYS+ 111 8.333% * 8.5040% (0.99 0.02 0.02) = 8.504% kept HB THR 61 - HN LYS+ 111 8.333% * 8.3542% (0.98 0.02 0.02) = 8.354% kept HA VAL 73 - HN LYS+ 111 8.333% * 8.1515% (0.95 0.02 0.02) = 8.152% kept HA HIS+ 3 - HN LYS+ 111 8.333% * 5.5135% (0.64 0.02 0.02) = 5.514% kept HA1 GLY 26 - HN LYS+ 111 8.333% * 4.4841% (0.52 0.02 0.02) = 4.484% kept * HA PRO 112 - HN LYS+ 111 8.333% * 3.5039% (0.41 0.02 0.02) = 3.504% kept HA MET 1 - HN LYS+ 111 8.333% * 3.5039% (0.41 0.02 0.02) = 3.504% kept HA LYS+ 117 - HN LYS+ 111 8.333% * 2.6306% (0.31 0.02 0.02) = 2.631% kept HA2 GLY 26 - HN LYS+ 111 8.333% * 1.8975% (0.22 0.02 0.02) = 1.898% kept HA ILE 29 - HN LYS+ 111 8.333% * 1.6867% (0.20 0.02 0.02) = 1.687% kept HB3 HIS+ 4 - HN LYS+ 111 8.333% * 1.3150% (0.15 0.02 0.02) = 1.315% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 153 (4.27, 8.29, 124.59 ppm): 18 chemical-shift based assignments, quality = 0.759, support = 2.27, residual support = 6.64: * O HA ALA 91 - HN ALA 91 5.556% * 61.1340% (0.91 10.0 2.08 6.35) = 61.134% kept O HA LEU 90 - HN ALA 91 5.556% * 34.6113% (0.52 10.0 2.74 7.45) = 34.611% kept HD3 PRO 52 - HN ALA 91 5.556% * 2.3704% (0.37 1.0 1.91 4.93) = 2.370% kept HA PRO 52 - HN ALA 91 5.556% * 1.3773% (0.91 1.0 0.45 4.93) = 1.377% kept HD3 PRO 59 - HN ALA 91 5.556% * 0.0610% (0.91 1.0 0.02 0.02) = 0.061% HA SER 85 - HN ALA 91 5.556% * 0.0610% (0.91 1.0 0.02 0.02) = 0.061% HA VAL 65 - HN ALA 91 5.556% * 0.0599% (0.90 1.0 0.02 0.02) = 0.060% HA ARG+ 84 - HN ALA 91 5.556% * 0.0590% (0.88 1.0 0.02 0.02) = 0.059% HA THR 106 - HN ALA 91 5.556% * 0.0467% (0.70 1.0 0.02 0.02) = 0.047% HA GLU- 75 - HN ALA 91 5.556% * 0.0444% (0.66 1.0 0.02 0.02) = 0.044% HA VAL 73 - HN ALA 91 5.556% * 0.0398% (0.60 1.0 0.02 0.02) = 0.040% HA GLU- 18 - HN ALA 91 5.556% * 0.0346% (0.52 1.0 0.02 0.02) = 0.035% HA GLU- 56 - HN ALA 91 5.556% * 0.0298% (0.44 1.0 0.02 0.02) = 0.030% HA2 GLY 114 - HN ALA 91 5.556% * 0.0229% (0.34 1.0 0.02 0.02) = 0.023% HA HIS+ 4 - HN ALA 91 5.556% * 0.0170% (0.25 1.0 0.02 0.02) = 0.017% HA LYS+ 108 - HN ALA 91 5.556% * 0.0107% (0.16 1.0 0.02 0.02) = 0.011% HA PRO 104 - HN ALA 91 5.556% * 0.0107% (0.16 1.0 0.02 0.02) = 0.011% HA PRO 59 - HN ALA 91 5.556% * 0.0094% (0.14 1.0 0.02 0.02) = 0.009% Peak 154 (1.37, 8.29, 124.59 ppm): 11 chemical-shift based assignments, quality = 0.854, support = 2.65, residual support = 6.22: * O QB ALA 91 - HN ALA 91 9.091% * 97.8991% (0.86 10.0 2.70 6.35) = 97.899% kept HG LEU 74 - HN ALA 91 9.091% * 1.5359% (0.47 1.0 0.57 0.02) = 1.536% kept HB3 LYS+ 20 - HN ALA 91 9.091% * 0.0955% (0.84 1.0 0.02 0.02) = 0.096% HG3 ARG+ 22 - HN ALA 91 9.091% * 0.0829% (0.73 1.0 0.02 0.02) = 0.083% HG13 ILE 19 - HN ALA 91 9.091% * 0.0791% (0.70 1.0 0.02 0.02) = 0.079% QG2 THR 39 - HN ALA 91 9.091% * 0.0752% (0.66 1.0 0.02 0.02) = 0.075% HB2 LYS+ 120 - HN ALA 91 9.091% * 0.0711% (0.63 1.0 0.02 0.02) = 0.071% HB2 LYS+ 20 - HN ALA 91 9.091% * 0.0669% (0.59 1.0 0.02 0.02) = 0.067% HG3 LYS+ 20 - HN ALA 91 9.091% * 0.0504% (0.44 1.0 0.02 0.02) = 0.050% HB2 LEU 17 - HN ALA 91 9.091% * 0.0258% (0.23 1.0 0.02 0.11) = 0.026% HD3 LYS+ 20 - HN ALA 91 9.091% * 0.0181% (0.16 1.0 0.02 0.02) = 0.018% Peak 155 (1.55, 8.29, 124.59 ppm): 13 chemical-shift based assignments, quality = 0.678, support = 1.7, residual support = 6.02: HB3 LEU 90 - HN ALA 91 7.692% * 73.5933% (0.84 1.95 7.45) = 73.593% kept HG LEU 17 - HN ALA 91 7.692% * 10.7612% (0.41 0.59 0.11) = 10.761% kept HD3 PRO 52 - HN ALA 91 7.692% * 10.7431% (0.13 1.91 4.93) = 10.743% kept QG2 THR 24 - HN ALA 91 7.692% * 0.8191% (0.91 0.02 0.02) = 0.819% HG13 ILE 29 - HN ALA 91 7.692% * 0.8029% (0.90 0.02 0.02) = 0.803% HB3 LEU 9 - HN ALA 91 7.692% * 0.7561% (0.84 0.02 0.02) = 0.756% HB3 LEU 23 - HN ALA 91 7.692% * 0.6842% (0.76 0.02 0.02) = 0.684% HD3 LYS+ 60 - HN ALA 91 7.692% * 0.4309% (0.48 0.02 0.02) = 0.431% QG2 VAL 80 - HN ALA 91 7.692% * 0.3987% (0.44 0.02 0.02) = 0.399% HB ILE 19 - HN ALA 91 7.692% * 0.3367% (0.38 0.02 0.02) = 0.337% HG3 LYS+ 60 - HN ALA 91 7.692% * 0.3074% (0.34 0.02 0.02) = 0.307% HG LEU 9 - HN ALA 91 7.692% * 0.2042% (0.23 0.02 0.02) = 0.204% HB2 PRO 31 - HN ALA 91 7.692% * 0.1621% (0.18 0.02 0.02) = 0.162% Peak 156 (0.84, 8.29, 124.59 ppm): 16 chemical-shift based assignments, quality = 0.515, support = 1.21, residual support = 2.73: HG2 LYS+ 117 - HN ALA 91 6.250% * 31.7421% (0.88 1.00 0.25) = 31.742% kept QD1 LEU 90 - HN ALA 91 6.250% * 20.3735% (0.31 1.81 7.45) = 20.373% kept QD2 LEU 90 - HN ALA 91 6.250% * 14.7351% (0.18 2.25 7.45) = 14.735% kept HG3 LYS+ 117 - HN ALA 91 6.250% * 11.5799% (0.79 0.40 0.25) = 11.580% kept QD2 LEU 17 - HN ALA 91 6.250% * 9.8807% (0.25 1.08 0.11) = 9.881% kept HG LEU 74 - HN ALA 91 6.250% * 7.5897% (0.37 0.57 0.02) = 7.590% kept QG2 VAL 13 - HN ALA 91 6.250% * 0.6547% (0.91 0.02 0.02) = 0.655% QD1 ILE 100 - HN ALA 91 6.250% * 0.6500% (0.90 0.02 0.02) = 0.650% QD1 ILE 29 - HN ALA 91 6.250% * 0.5730% (0.79 0.02 0.02) = 0.573% QG1 VAL 13 - HN ALA 91 6.250% * 0.5048% (0.70 0.02 0.02) = 0.505% HB ILE 101 - HN ALA 91 6.250% * 0.4797% (0.66 0.02 0.02) = 0.480% HG2 LYS+ 113 - HN ALA 91 6.250% * 0.3740% (0.52 0.02 0.02) = 0.374% QG1 VAL 94 - HN ALA 91 6.250% * 0.3215% (0.44 0.02 0.02) = 0.322% HG3 LYS+ 113 - HN ALA 91 6.250% * 0.2479% (0.34 0.02 0.02) = 0.248% QG2 ILE 100 - HN ALA 91 6.250% * 0.2039% (0.28 0.02 0.02) = 0.204% HG3 LYS+ 111 - HN ALA 91 6.250% * 0.0894% (0.12 0.02 0.02) = 0.089% Peak 157 (8.24, 8.24, 124.61 ppm): 1 diagonal assignment: HN ALA 11 - HN ALA 11 (0.06) kept Reference assignment not found: HN GLU- 12 - HN ALA 11 Peak 158 (2.06, 8.24, 124.61 ppm): 13 chemical-shift based assignments, quality = 0.222, support = 0.811, residual support = 1.42: HB3 GLU- 10 - HN ALA 11 7.692% * 40.6755% (0.26 1.19 2.91) = 40.676% kept HG3 ARG+ 53 - HN ALA 11 7.692% * 23.2887% (0.24 0.74 0.18) = 23.289% kept HD3 PRO 52 - HN ALA 11 7.692% * 11.7378% (0.12 0.73 1.59) = 11.738% kept HB2 GLU- 45 - HN ALA 11 7.692% * 11.2413% (0.27 0.32 0.02) = 11.241% kept HG3 PRO 86 - HN ALA 11 7.692% * 9.4723% (0.20 0.36 0.02) = 9.472% kept HB3 GLU- 107 - HN ALA 11 7.692% * 0.9759% (0.09 0.09 0.02) = 0.976% HB3 GLU- 75 - HN ALA 11 7.692% * 0.6520% (0.24 0.02 0.02) = 0.652% HB3 GLU- 45 - HN ALA 11 7.692% * 0.5574% (0.05 0.08 0.02) = 0.557% HB VAL 62 - HN ALA 11 7.692% * 0.4977% (0.19 0.02 0.02) = 0.498% HB3 LYS+ 120 - HN ALA 11 7.692% * 0.3374% (0.13 0.02 0.02) = 0.337% HB3 LYS+ 110 - HN ALA 11 7.692% * 0.3374% (0.13 0.02 0.02) = 0.337% HA1 GLY 58 - HN ALA 11 7.692% * 0.1156% (0.04 0.02 0.02) = 0.116% HD3 LYS+ 110 - HN ALA 11 7.692% * 0.1111% (0.04 0.02 0.02) = 0.111% Peak 159 (1.56, 8.33, 124.77 ppm): 12 chemical-shift based assignments, quality = 0.207, support = 1.64, residual support = 5.68: HB3 LEU 90 - HN ALA 91 8.333% * 69.6590% (0.25 1.95 7.45) = 69.659% kept HG LEU 17 - HN ALA 91 8.333% * 16.1712% (0.19 0.59 0.11) = 16.171% kept HD3 PRO 52 - HN ALA 91 8.333% * 9.6569% (0.04 1.91 4.93) = 9.657% kept HB3 LEU 9 - HN ALA 91 8.333% * 0.7157% (0.25 0.02 0.02) = 0.716% HG13 ILE 29 - HN ALA 91 8.333% * 0.6831% (0.24 0.02 0.02) = 0.683% QG2 THR 24 - HN ALA 91 8.333% * 0.6264% (0.22 0.02 0.02) = 0.626% HD3 LYS+ 60 - HN ALA 91 8.333% * 0.6031% (0.21 0.02 0.02) = 0.603% HB ILE 19 - HN ALA 91 8.333% * 0.5243% (0.18 0.02 0.02) = 0.524% HG3 LYS+ 60 - HN ALA 91 8.333% * 0.4960% (0.17 0.02 0.02) = 0.496% HB3 LEU 23 - HN ALA 91 8.333% * 0.3799% (0.13 0.02 0.02) = 0.380% HB2 PRO 31 - HN ALA 91 8.333% * 0.3237% (0.11 0.02 0.02) = 0.324% QG2 VAL 80 - HN ALA 91 8.333% * 0.1608% (0.06 0.02 0.02) = 0.161% Peak 160 (8.30, 8.33, 124.77 ppm): 1 diagonal assignment: * HN ALA 91 - HN ALA 91 (0.25) kept Peak 161 (4.79, 8.97, 124.91 ppm): 18 chemical-shift based assignments, quality = 0.171, support = 1.44, residual support = 9.54: HA ASN 15 - HN LEU 17 5.556% * 29.6287% (0.12 1.70 0.43) = 29.629% kept HA LYS+ 113 - HN THR 96 5.556% * 23.9621% (0.45 0.37 0.02) = 23.962% kept HD3 PRO 52 - HN THR 96 5.556% * 17.3346% (0.07 1.77 1.62) = 17.335% kept HD3 PRO 52 - HN LEU 17 5.556% * 12.1541% (0.02 3.57 73.75) = 12.154% kept HD3 PRO 52 - HN ARG+ 22 5.556% * 3.9857% (0.01 2.25 3.94) = 3.986% kept HA LYS+ 113 - HN ARG+ 22 5.556% * 2.2480% (0.08 0.19 0.02) = 2.248% kept HA PRO 116 - HN ARG+ 22 5.556% * 2.2280% (0.07 0.23 0.02) = 2.228% kept HA ASN 15 - HN ARG+ 22 5.556% * 1.9658% (0.06 0.22 0.02) = 1.966% kept HA ASP- 115 - HN ARG+ 22 5.556% * 1.6246% (0.05 0.21 0.02) = 1.625% kept HA PRO 116 - HN THR 96 5.556% * 1.0532% (0.36 0.02 0.02) = 1.053% kept HA ASN 15 - HN THR 96 5.556% * 1.0007% (0.35 0.02 0.02) = 1.001% kept HA ASP- 115 - HN THR 96 5.556% * 0.8359% (0.29 0.02 0.02) = 0.836% HA GLU- 107 - HN THR 96 5.556% * 0.5666% (0.20 0.02 0.02) = 0.567% HA LYS+ 113 - HN LEU 17 5.556% * 0.4540% (0.16 0.02 0.02) = 0.454% HA PRO 116 - HN LEU 17 5.556% * 0.3668% (0.13 0.02 0.02) = 0.367% HA ASP- 115 - HN LEU 17 5.556% * 0.2911% (0.10 0.02 0.02) = 0.291% HA GLU- 107 - HN LEU 17 5.556% * 0.1973% (0.07 0.02 0.02) = 0.197% HA GLU- 107 - HN ARG+ 22 5.556% * 0.1029% (0.04 0.02 0.02) = 0.103% Peak 162 (1.57, 8.97, 124.91 ppm): 36 chemical-shift based assignments, quality = 0.261, support = 2.22, residual support = 15.8: HB ILE 19 - HN THR 96 2.778% * 30.1817% (0.47 1.87 4.60) = 30.182% kept HG LEU 17 - HN LEU 17 2.778% * 26.1740% (0.17 4.61 45.79) = 26.174% kept HB ILE 19 - HN LEU 17 2.778% * 5.8711% (0.16 1.04 0.63) = 5.871% kept HD3 PRO 52 - HN THR 96 2.778% * 4.1565% (0.07 1.77 1.62) = 4.156% kept HB3 LEU 9 - HN THR 96 2.778% * 3.7161% (0.35 0.31 0.68) = 3.716% kept HG LEU 17 - HN THR 96 2.778% * 3.5521% (0.48 0.22 0.02) = 3.552% kept HB3 LEU 9 - HN ARG+ 22 2.778% * 3.3580% (0.06 1.56 0.56) = 3.358% kept HB3 LYS+ 32 - HN LEU 17 2.778% * 3.0738% (0.07 1.32 0.42) = 3.074% kept HG13 ILE 29 - HN ARG+ 22 2.778% * 3.0093% (0.05 1.67 3.13) = 3.009% kept HB2 PRO 31 - HN LEU 17 2.778% * 2.9945% (0.14 0.63 0.02) = 2.995% kept HD3 PRO 52 - HN LEU 17 2.778% * 2.9143% (0.02 3.57 73.75) = 2.914% kept HG13 ILE 29 - HN THR 96 2.778% * 2.6951% (0.29 0.27 0.02) = 2.695% kept HB ILE 19 - HN ARG+ 22 2.778% * 1.6278% (0.09 0.55 0.11) = 1.628% kept HG LEU 17 - HN ARG+ 22 2.778% * 1.5909% (0.09 0.54 0.02) = 1.591% kept HD3 LYS+ 60 - HN THR 96 2.778% * 1.2359% (0.48 0.08 0.02) = 1.236% kept HG3 LYS+ 60 - HN THR 96 2.778% * 1.2141% (0.47 0.08 0.02) = 1.214% kept HD3 PRO 52 - HN ARG+ 22 2.778% * 0.9557% (0.01 2.25 3.94) = 0.956% HB2 PRO 31 - HN THR 96 2.778% * 0.2727% (0.40 0.02 0.02) = 0.273% HB3 LEU 90 - HN THR 96 2.778% * 0.2371% (0.35 0.02 0.02) = 0.237% QG2 THR 24 - HN THR 96 2.778% * 0.1589% (0.23 0.02 0.02) = 0.159% HB3 LYS+ 32 - HN THR 96 2.778% * 0.1342% (0.20 0.02 0.02) = 0.134% HD3 LYS+ 60 - HN LEU 17 2.778% * 0.1135% (0.17 0.02 0.02) = 0.113% HG3 LYS+ 60 - HN LEU 17 2.778% * 0.1115% (0.16 0.02 0.02) = 0.111% HB3 LEU 9 - HN LEU 17 2.778% * 0.0826% (0.12 0.02 0.02) = 0.083% HB3 LEU 90 - HN LEU 17 2.778% * 0.0826% (0.12 0.02 1.54) = 0.083% HG13 ILE 29 - HN LEU 17 2.778% * 0.0690% (0.10 0.02 4.32) = 0.069% HB3 LEU 23 - HN THR 96 2.778% * 0.0646% (0.09 0.02 0.02) = 0.065% HD3 LYS+ 60 - HN ARG+ 22 2.778% * 0.0591% (0.09 0.02 0.02) = 0.059% HG3 LYS+ 60 - HN ARG+ 22 2.778% * 0.0581% (0.08 0.02 0.02) = 0.058% QG2 THR 24 - HN LEU 17 2.778% * 0.0553% (0.08 0.02 0.02) = 0.055% HB2 PRO 31 - HN ARG+ 22 2.778% * 0.0495% (0.07 0.02 0.02) = 0.050% HB3 LEU 90 - HN ARG+ 22 2.778% * 0.0430% (0.06 0.02 0.02) = 0.043% QG2 THR 24 - HN ARG+ 22 2.778% * 0.0289% (0.04 0.02 0.02) = 0.029% HB3 LYS+ 32 - HN ARG+ 22 2.778% * 0.0244% (0.04 0.02 0.02) = 0.024% HB3 LEU 23 - HN LEU 17 2.778% * 0.0225% (0.03 0.02 0.16) = 0.023% HB3 LEU 23 - HN ARG+ 22 2.778% * 0.0117% (0.02 0.02 3.84) = 0.012% Peak 163 (4.93, 8.97, 124.91 ppm): 9 chemical-shift based assignments, quality = 0.213, support = 1.2, residual support = 1.4: HA ALA 33 - HN LEU 17 11.111% * 39.1579% (0.09 2.33 3.42) = 39.158% kept HA HIS+ 98 - HN THR 96 11.111% * 28.8628% (0.35 0.47 0.02) = 28.863% kept HA ALA 33 - HN THR 96 11.111% * 26.7352% (0.27 0.55 0.19) = 26.735% kept HA HIS+ 98 - HN LEU 17 11.111% * 1.9797% (0.12 0.09 0.02) = 1.980% kept HA GLN 102 - HN LEU 17 11.111% * 1.7262% (0.09 0.10 0.02) = 1.726% kept HA GLN 102 - HN THR 96 11.111% * 0.9638% (0.27 0.02 0.02) = 0.964% HA HIS+ 98 - HN ARG+ 22 11.111% * 0.2244% (0.06 0.02 0.02) = 0.224% HA ALA 33 - HN ARG+ 22 11.111% * 0.1750% (0.05 0.02 0.02) = 0.175% HA GLN 102 - HN ARG+ 22 11.111% * 0.1750% (0.05 0.02 0.02) = 0.175% Peak 164 (8.97, 8.97, 124.91 ppm): 3 diagonal assignments: HN LEU 17 - HN LEU 17 (0.16) kept HN THR 96 - HN THR 96 (0.08) kept HN ARG+ 22 - HN ARG+ 22 (0.02) kept Reference assignment not found: HN MET 97 - HN THR 96 Peak 165 (0.88, 8.97, 124.91 ppm): 51 chemical-shift based assignments, quality = 0.135, support = 0.698, residual support = 0.326: HG LEU 74 - HN THR 96 1.961% * 18.0211% (0.24 0.81 0.28) = 18.021% kept QG2 VAL 47 - HN LEU 17 1.961% * 16.3254% (0.16 1.08 0.12) = 16.325% kept HG LEU 74 - HN LEU 17 1.961% * 12.3577% (0.08 1.59 1.53) = 12.358% kept QD1 LEU 67 - HN THR 96 1.961% * 7.5796% (0.20 0.42 0.02) = 7.580% kept QG1 VAL 80 - HN LEU 17 1.961% * 6.0871% (0.15 0.45 0.02) = 6.087% kept QG1 VAL 47 - HN LEU 17 1.961% * 4.4140% (0.08 0.60 0.12) = 4.414% kept HG13 ILE 68 - HN ARG+ 22 1.961% * 3.1913% (0.03 1.18 1.02) = 3.191% kept QD1 LEU 67 - HN LEU 17 1.961% * 2.5170% (0.07 0.40 0.02) = 2.517% kept QG1 VAL 40 - HN LEU 17 1.961% * 2.4866% (0.16 0.17 0.02) = 2.487% kept HG LEU 74 - HN ARG+ 22 1.961% * 2.3868% (0.04 0.59 0.91) = 2.387% kept HG2 LYS+ 78 - HN LEU 17 1.961% * 2.0427% (0.06 0.39 0.02) = 2.043% kept QG2 VAL 105 - HN THR 96 1.961% * 2.0306% (0.25 0.09 0.02) = 2.031% kept QG2 VAL 105 - HN LEU 17 1.961% * 1.8665% (0.09 0.23 0.02) = 1.866% kept QG1 VAL 122 - HN LEU 17 1.961% * 1.7396% (0.16 0.12 0.02) = 1.740% kept HG13 ILE 68 - HN LEU 17 1.961% * 1.6695% (0.06 0.32 0.02) = 1.669% kept QD1 ILE 100 - HN LEU 17 1.961% * 1.4297% (0.13 0.12 0.02) = 1.430% kept QG2 VAL 87 - HN THR 96 1.961% * 1.3808% (0.18 0.08 0.02) = 1.381% kept HG13 ILE 68 - HN THR 96 1.961% * 1.1275% (0.16 0.08 0.02) = 1.128% kept QG2 VAL 87 - HN LEU 17 1.961% * 1.0142% (0.06 0.18 0.02) = 1.014% kept QG2 VAL 122 - HN LEU 17 1.961% * 0.9216% (0.13 0.08 0.02) = 0.922% QG2 VAL 47 - HN THR 96 1.961% * 0.8644% (0.47 0.02 0.02) = 0.864% QG2 VAL 125 - HN THR 96 1.961% * 0.8644% (0.47 0.02 0.02) = 0.864% QG1 VAL 40 - HN THR 96 1.961% * 0.8549% (0.47 0.02 0.02) = 0.855% QG1 VAL 122 - HN THR 96 1.961% * 0.8549% (0.47 0.02 0.02) = 0.855% QG1 VAL 80 - HN THR 96 1.961% * 0.7822% (0.43 0.02 0.02) = 0.782% QG2 VAL 122 - HN THR 96 1.961% * 0.6984% (0.38 0.02 0.02) = 0.698% QD1 ILE 100 - HN THR 96 1.961% * 0.6625% (0.36 0.02 0.02) = 0.662% QG2 ILE 100 - HN THR 96 1.961% * 0.4245% (0.23 0.02 0.02) = 0.425% QG1 VAL 47 - HN THR 96 1.961% * 0.4245% (0.23 0.02 0.02) = 0.425% QD1 LEU 90 - HN THR 96 1.961% * 0.3910% (0.21 0.02 0.02) = 0.391% QG2 VAL 125 - HN LEU 17 1.961% * 0.3011% (0.16 0.02 0.02) = 0.301% HG2 LYS+ 78 - HN THR 96 1.961% * 0.2975% (0.16 0.02 0.02) = 0.297% QG2 VAL 125 - HN ARG+ 22 1.961% * 0.1569% (0.09 0.02 0.02) = 0.157% QG2 VAL 47 - HN ARG+ 22 1.961% * 0.1569% (0.09 0.02 0.02) = 0.157% QG1 VAL 122 - HN ARG+ 22 1.961% * 0.1552% (0.08 0.02 0.02) = 0.155% QG1 VAL 40 - HN ARG+ 22 1.961% * 0.1552% (0.08 0.02 0.02) = 0.155% QG2 ILE 100 - HN LEU 17 1.961% * 0.1479% (0.08 0.02 0.02) = 0.148% QG1 VAL 80 - HN ARG+ 22 1.961% * 0.1420% (0.08 0.02 0.02) = 0.142% QD1 LEU 90 - HN LEU 17 1.961% * 0.1362% (0.07 0.02 1.54) = 0.136% HB ILE 101 - HN THR 96 1.961% * 0.1346% (0.07 0.02 0.02) = 0.135% QG2 VAL 122 - HN ARG+ 22 1.961% * 0.1268% (0.07 0.02 0.02) = 0.127% QD1 ILE 100 - HN ARG+ 22 1.961% * 0.1203% (0.07 0.02 0.02) = 0.120% QG2 VAL 105 - HN ARG+ 22 1.961% * 0.0833% (0.05 0.02 0.02) = 0.083% QG1 VAL 47 - HN ARG+ 22 1.961% * 0.0771% (0.04 0.02 0.02) = 0.077% QG2 ILE 100 - HN ARG+ 22 1.961% * 0.0771% (0.04 0.02 0.02) = 0.077% QD1 LEU 90 - HN ARG+ 22 1.961% * 0.0710% (0.04 0.02 0.02) = 0.071% QD1 LEU 67 - HN ARG+ 22 1.961% * 0.0651% (0.04 0.02 0.02) = 0.065% QG2 VAL 87 - HN ARG+ 22 1.961% * 0.0594% (0.03 0.02 0.02) = 0.059% HG2 LYS+ 78 - HN ARG+ 22 1.961% * 0.0540% (0.03 0.02 0.02) = 0.054% HB ILE 101 - HN LEU 17 1.961% * 0.0469% (0.03 0.02 0.02) = 0.047% HB ILE 101 - HN ARG+ 22 1.961% * 0.0244% (0.01 0.02 0.02) = 0.024% Not enough quality. Peak unassigned. Peak 166 (1.12, 8.97, 124.91 ppm): 21 chemical-shift based assignments, quality = 0.348, support = 2.15, residual support = 3.62: * QG2 THR 96 - HN THR 96 4.762% * 46.4247% (0.48 2.64 6.14) = 46.425% kept QB ALA 33 - HN LEU 17 4.762% * 15.6438% (0.12 3.51 3.42) = 15.644% kept HG LEU 74 - HN THR 96 4.762% * 14.1969% (0.48 0.81 0.28) = 14.197% kept HG LEU 74 - HN LEU 17 4.762% * 9.7353% (0.17 1.59 1.53) = 9.735% kept HG3 LYS+ 32 - HN LEU 17 4.762% * 5.8609% (0.11 1.39 0.42) = 5.861% kept QB ALA 33 - HN THR 96 4.762% * 3.1686% (0.35 0.25 0.19) = 3.169% kept HG LEU 74 - HN ARG+ 22 4.762% * 1.8803% (0.09 0.59 0.91) = 1.880% kept QG2 THR 96 - HN LEU 17 4.762% * 1.2590% (0.17 0.21 0.02) = 1.259% kept HG3 LYS+ 32 - HN THR 96 4.762% * 1.0658% (0.33 0.09 0.02) = 1.066% kept QG2 THR 61 - HN THR 96 4.762% * 0.2135% (0.29 0.02 0.02) = 0.213% HD3 LYS+ 111 - HN THR 96 4.762% * 0.0979% (0.13 0.02 0.02) = 0.098% QG2 THR 79 - HN THR 96 4.762% * 0.0878% (0.12 0.02 0.02) = 0.088% QG2 THR 61 - HN LEU 17 4.762% * 0.0744% (0.10 0.02 0.02) = 0.074% QG2 THR 96 - HN ARG+ 22 4.762% * 0.0639% (0.09 0.02 0.02) = 0.064% QB ALA 33 - HN ARG+ 22 4.762% * 0.0464% (0.06 0.02 0.02) = 0.046% HG3 LYS+ 32 - HN ARG+ 22 4.762% * 0.0439% (0.06 0.02 0.02) = 0.044% QG2 THR 61 - HN ARG+ 22 4.762% * 0.0388% (0.05 0.02 0.02) = 0.039% HD3 LYS+ 111 - HN LEU 17 4.762% * 0.0341% (0.05 0.02 0.02) = 0.034% QG2 THR 79 - HN LEU 17 4.762% * 0.0306% (0.04 0.02 0.02) = 0.031% HD3 LYS+ 111 - HN ARG+ 22 4.762% * 0.0178% (0.02 0.02 0.02) = 0.018% QG2 THR 79 - HN ARG+ 22 4.762% * 0.0159% (0.02 0.02 0.02) = 0.016% Peak 167 (0.69, 8.97, 124.91 ppm): 27 chemical-shift based assignments, quality = 0.4, support = 2.01, residual support = 3.29: QG2 VAL 94 - HN THR 96 3.704% * 26.4420% (0.48 2.55 3.57) = 26.442% kept QD1 ILE 19 - HN THR 96 3.704% * 25.0083% (0.47 2.43 4.60) = 25.008% kept HG12 ILE 19 - HN THR 96 3.704% * 23.8791% (0.48 2.30 4.60) = 23.879% kept HG12 ILE 19 - HN LEU 17 3.704% * 4.9419% (0.17 1.37 0.63) = 4.942% kept QD1 ILE 19 - HN LEU 17 3.704% * 4.0621% (0.16 1.13 0.63) = 4.062% kept HB2 LEU 9 - HN THR 96 3.704% * 3.6015% (0.29 0.57 0.68) = 3.601% kept HG LEU 67 - HN THR 96 3.704% * 2.5155% (0.31 0.37 0.02) = 2.516% kept HG2 PRO 59 - HN THR 96 3.704% * 2.3503% (0.29 0.37 0.02) = 2.350% kept HB2 LEU 9 - HN ARG+ 22 3.704% * 1.3749% (0.05 1.20 0.56) = 1.375% kept HG12 ILE 19 - HN ARG+ 22 3.704% * 1.0721% (0.09 0.57 0.11) = 1.072% kept QD1 ILE 19 - HN ARG+ 22 3.704% * 1.0595% (0.09 0.57 0.11) = 1.060% kept QG2 ILE 101 - HN THR 96 3.704% * 0.9693% (0.15 0.30 0.02) = 0.969% QG2 ILE 48 - HN THR 96 3.704% * 0.6440% (0.11 0.28 0.02) = 0.644% QG2 ILE 48 - HN LEU 17 3.704% * 0.6245% (0.04 0.78 0.02) = 0.624% HG LEU 67 - HN ARG+ 22 3.704% * 0.4559% (0.06 0.37 0.02) = 0.456% HB2 LEU 9 - HN LEU 17 3.704% * 0.4355% (0.10 0.20 0.02) = 0.435% QG1 VAL 62 - HN THR 96 3.704% * 0.1344% (0.31 0.02 0.02) = 0.134% HG2 PRO 59 - HN ARG+ 22 3.704% * 0.1149% (0.05 0.10 0.02) = 0.115% QG2 VAL 94 - HN LEU 17 3.704% * 0.0724% (0.17 0.02 0.02) = 0.072% HG LEU 67 - HN LEU 17 3.704% * 0.0468% (0.11 0.02 0.02) = 0.047% QG1 VAL 62 - HN LEU 17 3.704% * 0.0468% (0.11 0.02 0.02) = 0.047% HG2 PRO 59 - HN LEU 17 3.704% * 0.0439% (0.10 0.02 0.02) = 0.044% QG2 VAL 94 - HN ARG+ 22 3.704% * 0.0377% (0.09 0.02 0.02) = 0.038% QG1 VAL 62 - HN ARG+ 22 3.704% * 0.0244% (0.06 0.02 0.02) = 0.024% QG2 ILE 101 - HN LEU 17 3.704% * 0.0223% (0.05 0.02 0.02) = 0.022% QG2 ILE 101 - HN ARG+ 22 3.704% * 0.0116% (0.03 0.02 0.02) = 0.012% QG2 ILE 48 - HN ARG+ 22 3.704% * 0.0084% (0.02 0.02 0.02) = 0.008% Peak 168 (2.02, 8.97, 124.91 ppm): 45 chemical-shift based assignments, quality = 0.189, support = 1.53, residual support = 16.4: HD3 PRO 52 - HN THR 96 2.222% * 30.1768% (0.17 1.77 1.62) = 30.177% kept HD3 PRO 52 - HN LEU 17 2.222% * 21.1584% (0.06 3.57 73.75) = 21.158% kept HB3 PRO 112 - HN THR 96 2.222% * 12.3088% (0.48 0.26 0.02) = 12.309% kept HB2 PRO 112 - HN THR 96 2.222% * 12.0919% (0.47 0.26 0.02) = 12.092% kept HD3 PRO 52 - HN ARG+ 22 2.222% * 6.9385% (0.03 2.25 3.94) = 6.939% kept HB3 GLU- 75 - HN LEU 17 2.222% * 2.9836% (0.06 0.47 0.02) = 2.984% kept HB3 GLU- 75 - HN THR 96 2.222% * 2.5246% (0.19 0.14 0.02) = 2.525% kept HG2 PRO 116 - HN THR 96 2.222% * 0.9350% (0.48 0.02 0.02) = 0.935% HG2 GLU- 64 - HN THR 96 2.222% * 0.9023% (0.46 0.02 0.02) = 0.902% HB2 LYS+ 44 - HN THR 96 2.222% * 0.8631% (0.44 0.02 0.02) = 0.863% HB VAL 105 - HN THR 96 2.222% * 0.8110% (0.41 0.02 0.02) = 0.811% HB2 HIS+ 14 - HN THR 96 2.222% * 0.7809% (0.40 0.02 0.02) = 0.781% HG2 PRO 86 - HN THR 96 2.222% * 0.7145% (0.36 0.02 0.02) = 0.715% HB3 GLU- 45 - HN THR 96 2.222% * 0.6789% (0.35 0.02 0.02) = 0.679% HB3 GLU- 107 - HN THR 96 2.222% * 0.5293% (0.27 0.02 0.02) = 0.529% HB3 LYS+ 110 - HN THR 96 2.222% * 0.3844% (0.20 0.02 0.02) = 0.384% HG2 PRO 116 - HN LEU 17 2.222% * 0.3256% (0.17 0.02 0.02) = 0.326% HB3 PRO 112 - HN LEU 17 2.222% * 0.3249% (0.17 0.02 0.02) = 0.325% HB2 PRO 112 - HN LEU 17 2.222% * 0.3192% (0.16 0.02 0.02) = 0.319% HG2 GLU- 64 - HN LEU 17 2.222% * 0.3143% (0.16 0.02 0.02) = 0.314% HB2 LYS+ 44 - HN LEU 17 2.222% * 0.3006% (0.15 0.02 0.22) = 0.301% HB VAL 105 - HN LEU 17 2.222% * 0.2825% (0.14 0.02 0.02) = 0.282% HB2 HIS+ 14 - HN LEU 17 2.222% * 0.2720% (0.14 0.02 0.02) = 0.272% HG2 PRO 86 - HN LEU 17 2.222% * 0.2489% (0.13 0.02 0.02) = 0.249% HB3 GLU- 45 - HN LEU 17 2.222% * 0.2365% (0.12 0.02 0.29) = 0.236% HB VAL 62 - HN THR 96 2.222% * 0.2331% (0.12 0.02 0.02) = 0.233% HG3 PRO 86 - HN THR 96 2.222% * 0.2082% (0.11 0.02 0.02) = 0.208% HB3 GLU- 107 - HN LEU 17 2.222% * 0.1844% (0.09 0.02 0.02) = 0.184% HG2 PRO 116 - HN ARG+ 22 2.222% * 0.1698% (0.09 0.02 0.02) = 0.170% HB3 PRO 112 - HN ARG+ 22 2.222% * 0.1694% (0.09 0.02 0.02) = 0.169% HB2 PRO 112 - HN ARG+ 22 2.222% * 0.1664% (0.08 0.02 0.02) = 0.166% HG2 GLU- 64 - HN ARG+ 22 2.222% * 0.1638% (0.08 0.02 0.02) = 0.164% HB2 LYS+ 44 - HN ARG+ 22 2.222% * 0.1567% (0.08 0.02 0.02) = 0.157% HB VAL 105 - HN ARG+ 22 2.222% * 0.1473% (0.07 0.02 0.02) = 0.147% HB2 HIS+ 14 - HN ARG+ 22 2.222% * 0.1418% (0.07 0.02 0.02) = 0.142% HB3 LYS+ 110 - HN LEU 17 2.222% * 0.1339% (0.07 0.02 0.02) = 0.134% HG2 PRO 86 - HN ARG+ 22 2.222% * 0.1297% (0.07 0.02 0.02) = 0.130% HB3 GLU- 45 - HN ARG+ 22 2.222% * 0.1233% (0.06 0.02 0.02) = 0.123% HB3 GLU- 107 - HN ARG+ 22 2.222% * 0.0961% (0.05 0.02 0.02) = 0.096% HB VAL 62 - HN LEU 17 2.222% * 0.0812% (0.04 0.02 0.02) = 0.081% HG3 PRO 86 - HN LEU 17 2.222% * 0.0725% (0.04 0.02 0.02) = 0.072% HB3 LYS+ 110 - HN ARG+ 22 2.222% * 0.0698% (0.04 0.02 0.02) = 0.070% HB3 GLU- 75 - HN ARG+ 22 2.222% * 0.0661% (0.03 0.02 0.02) = 0.066% HB VAL 62 - HN ARG+ 22 2.222% * 0.0423% (0.02 0.02 0.02) = 0.042% HG3 PRO 86 - HN ARG+ 22 2.222% * 0.0378% (0.02 0.02 0.02) = 0.038% 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): 6 chemical-shift based assignments, quality = 0.889, support = 4.03, residual support = 43.2: HD3 PRO 52 - HN TRP 51 16.667% * 55.2225% (0.82 5.10 45.43) = 55.222% kept * HD2 PRO 52 - HN TRP 51 16.667% * 39.8321% (1.00 3.03 45.43) = 39.832% kept HA ILE 48 - HN TRP 51 16.667% * 3.9855% (0.99 0.30 0.02) = 3.986% kept HB2 HIS+ 4 - HN TRP 51 16.667% * 0.4915% (0.48 0.08 0.02) = 0.491% HA LYS+ 81 - HN TRP 51 16.667% * 0.2487% (0.94 0.02 0.02) = 0.249% HA SER 27 - HN TRP 51 16.667% * 0.2196% (0.83 0.02 0.02) = 0.220% Peak 171 (3.02, 7.21, 124.79 ppm): 3 chemical-shift based assignments, quality = 0.984, support = 4.24, residual support = 41.9: * O HB2 TRP 51 - HN TRP 51 33.333% * 79.3437% (1.00 10.0 4.07 41.48) = 79.344% kept HD3 PRO 52 - HN TRP 51 33.333% * 19.8752% (0.98 1.0 5.10 45.43) = 19.875% kept HA1 GLY 58 - HN TRP 51 33.333% * 0.7811% (0.44 1.0 0.44 3.15) = 0.781% Peak 172 (8.33, 7.21, 124.79 ppm): 6 chemical-shift based assignments, quality = 0.939, support = 4.67, residual support = 9.96: * T HN GLU- 50 - HN TRP 51 16.667% * 94.4619% (0.96 10.00 4.91 10.54) = 94.462% kept HN GLY 114 - HN TRP 51 16.667% * 2.9487% (0.86 1.00 0.69 0.02) = 2.949% kept HN VAL 99 - HN TRP 51 16.667% * 1.5090% (0.41 1.00 0.75 0.16) = 1.509% kept HN GLU- 109 - HN TRP 51 16.667% * 0.9862% (0.48 1.00 0.41 0.12) = 0.986% HN ASN 76 - HN TRP 51 16.667% * 0.0748% (0.76 1.00 0.02 0.02) = 0.075% HN LYS+ 108 - HN TRP 51 16.667% * 0.0194% (0.20 1.00 0.02 0.61) = 0.019% Peak 173 (4.38, 7.21, 124.79 ppm): 14 chemical-shift based assignments, quality = 0.939, support = 4.49, residual support = 39.6: * O HA TRP 51 - HN TRP 51 7.143% * 87.2453% (1.00 10.0 4.65 41.48) = 87.245% kept HD3 PRO 52 - HN TRP 51 7.143% * 7.4834% (0.33 1.0 5.10 45.43) = 7.483% kept HA VAL 73 - HN TRP 51 7.143% * 4.6181% (0.98 1.0 1.07 0.02) = 4.618% kept HB3 HIS+ 4 - HN TRP 51 7.143% * 0.1763% (0.52 1.0 0.08 0.02) = 0.176% HA ASN 57 - HN TRP 51 7.143% * 0.0805% (0.92 1.0 0.02 0.02) = 0.081% HA ALA 37 - HN TRP 51 7.143% * 0.0782% (0.89 1.0 0.02 0.02) = 0.078% HA SER 88 - HN TRP 51 7.143% * 0.0729% (0.83 1.0 0.02 0.02) = 0.073% HA LYS+ 60 - HN TRP 51 7.143% * 0.0729% (0.83 1.0 0.02 0.02) = 0.073% HA THR 38 - HN TRP 51 7.143% * 0.0634% (0.72 1.0 0.02 0.02) = 0.063% HA2 GLY 26 - HN TRP 51 7.143% * 0.0359% (0.41 1.0 0.02 0.02) = 0.036% HA LYS+ 117 - HN TRP 51 7.143% * 0.0269% (0.31 1.0 0.02 0.02) = 0.027% HA MET 1 - HN TRP 51 7.143% * 0.0194% (0.22 1.0 0.02 0.02) = 0.019% HA1 GLY 26 - HN TRP 51 7.143% * 0.0135% (0.15 1.0 0.02 0.02) = 0.013% HA THR 24 - HN TRP 51 7.143% * 0.0135% (0.15 1.0 0.02 0.02) = 0.013% Peak 174 (2.34, 7.21, 124.79 ppm): 8 chemical-shift based assignments, quality = 0.688, support = 3.68, residual support = 27.9: HD3 PRO 52 - HN TRP 51 12.500% * 52.0517% (0.59 5.10 45.43) = 52.052% kept * HG3 GLU- 50 - HN TRP 51 12.500% * 38.7327% (0.86 2.58 10.54) = 38.733% kept HA1 GLY 58 - HN TRP 51 12.500% * 4.5167% (0.59 0.44 3.15) = 4.517% kept HB2 TYR 83 - HN TRP 51 12.500% * 2.7510% (0.80 0.20 0.02) = 2.751% kept HB2 CYS 121 - HN TRP 51 12.500% * 0.9121% (0.64 0.08 0.02) = 0.912% HG2 GLU- 18 - HN TRP 51 12.500% * 0.6067% (0.20 0.18 0.02) = 0.607% HB2 HIS+ 3 - HN TRP 51 12.500% * 0.3428% (0.99 0.02 0.02) = 0.343% HB3 PRO 86 - HN TRP 51 12.500% * 0.0862% (0.25 0.02 0.02) = 0.086% Peak 175 (7.47, 7.21, 124.79 ppm): 2 chemical-shift based assignments, quality = 0.75, support = 3.85, residual support = 18.8: HE21 GLN 16 - HN TRP 51 50.000% * 64.3461% (0.96 3.35 6.21) = 64.346% kept HE3 TRP 51 - HN TRP 51 50.000% * 35.6539% (0.37 4.76 41.48) = 35.654% kept Peak 176 (3.40, 7.21, 124.79 ppm): 3 chemical-shift based assignments, quality = 0.988, support = 3.38, residual support = 42.2: * O HB3 TRP 51 - HN TRP 51 33.333% * 80.2569% (1.00 10.0 2.96 41.48) = 80.257% kept HD3 PRO 52 - HN TRP 51 33.333% * 19.7291% (0.96 1.0 5.10 45.43) = 19.729% kept HA THR 39 - HN TRP 51 33.333% * 0.0141% (0.17 1.0 0.02 0.02) = 0.014% Peak 177 (9.46, 9.47, 124.72 ppm): 1 diagonal assignment: * HN HIS+ 98 - HN HIS+ 98 (0.83) kept Peak 178 (4.94, 9.47, 124.72 ppm): 3 chemical-shift based assignments, quality = 0.248, support = 3.26, residual support = 19.9: * O HA HIS+ 98 - HN HIS+ 98 33.333% * 99.8764% (0.25 10.0 3.27 19.89) = 99.876% kept HA GLN 102 - HN HIS+ 98 33.333% * 0.0618% (0.15 1.0 0.02 0.02) = 0.062% HA ALA 33 - HN HIS+ 98 33.333% * 0.0618% (0.15 1.0 0.02 0.02) = 0.062% Peak 179 (2.91, 9.47, 124.72 ppm): 5 chemical-shift based assignments, quality = 0.786, support = 2.87, residual support = 18.1: * O HB2 HIS+ 98 - HN HIS+ 98 20.000% * 89.5677% (0.80 10.0 3.03 19.89) = 89.568% kept HD3 PRO 52 - HN HIS+ 98 20.000% * 5.6612% (0.94 1.0 1.07 2.32) = 5.661% kept HG3 MET 97 - HN HIS+ 98 20.000% * 4.6405% (0.41 1.0 2.02 3.97) = 4.641% kept HA1 GLY 58 - HN HIS+ 98 20.000% * 0.0761% (0.68 1.0 0.02 0.02) = 0.076% HE3 LYS+ 60 - HN HIS+ 98 20.000% * 0.0544% (0.48 1.0 0.02 0.02) = 0.054% Peak 180 (1.64, 9.47, 124.72 ppm): 15 chemical-shift based assignments, quality = 0.688, support = 1.64, residual support = 2.67: * HB3 MET 97 - HN HIS+ 98 6.667% * 59.7305% (0.92 2.02 3.97) = 59.731% kept HB2 LEU 67 - HN HIS+ 98 6.667% * 21.9430% (0.45 1.53 0.75) = 21.943% kept HD3 PRO 52 - HN HIS+ 98 6.667% * 5.8834% (0.17 1.07 2.32) = 5.883% kept HD3 LYS+ 66 - HN HIS+ 98 6.667% * 3.9373% (0.41 0.30 0.02) = 3.937% kept HB3 MET 126 - HN HIS+ 98 6.667% * 2.8236% (0.28 0.32 0.02) = 2.824% kept HG2 LYS+ 66 - HN HIS+ 98 6.667% * 2.6628% (0.28 0.30 0.02) = 2.663% kept HB3 ARG+ 22 - HN HIS+ 98 6.667% * 0.6172% (0.96 0.02 0.02) = 0.617% HG3 ARG+ 84 - HN HIS+ 98 6.667% * 0.4644% (0.72 0.02 0.02) = 0.464% HB2 HIS+ 8 - HN HIS+ 98 6.667% * 0.4644% (0.72 0.02 0.02) = 0.464% HD2 LYS+ 120 - HN HIS+ 98 6.667% * 0.3621% (0.56 0.02 0.02) = 0.362% HG LEU 23 - HN HIS+ 98 6.667% * 0.3365% (0.52 0.02 0.02) = 0.336% HG12 ILE 101 - HN HIS+ 98 6.667% * 0.2867% (0.45 0.02 0.34) = 0.287% HB ILE 100 - HN HIS+ 98 6.667% * 0.2629% (0.41 0.02 0.02) = 0.263% HG3 LYS+ 78 - HN HIS+ 98 6.667% * 0.1266% (0.20 0.02 0.02) = 0.127% HB2 GLU- 18 - HN HIS+ 98 6.667% * 0.0987% (0.15 0.02 0.02) = 0.099% Peak 181 (8.87, 9.47, 124.72 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 0.909, residual support = 1.52: T HN ILE 68 - HN HIS+ 98 50.000% * 99.8317% (0.94 10.00 0.91 1.52) = 99.832% kept HN ASP- 36 - HN HIS+ 98 50.000% * 0.1683% (0.72 1.00 0.02 0.02) = 0.168% Peak 182 (3.13, 9.47, 124.72 ppm): 9 chemical-shift based assignments, quality = 0.771, support = 2.86, residual support = 18.6: * O HB3 HIS+ 98 - HN HIS+ 98 11.111% * 92.8971% (0.76 10.0 3.01 19.89) = 92.897% kept HD3 PRO 52 - HN HIS+ 98 11.111% * 6.4924% (0.99 1.0 1.07 2.32) = 6.492% kept HE3 LYS+ 117 - HN HIS+ 98 11.111% * 0.1213% (0.99 1.0 0.02 0.02) = 0.121% HE3 LYS+ 108 - HN HIS+ 98 11.111% * 0.1213% (0.99 1.0 0.02 0.02) = 0.121% HE3 LYS+ 72 - HN HIS+ 98 11.111% * 0.1205% (0.99 1.0 0.02 0.02) = 0.120% HE3 LYS+ 81 - HN HIS+ 98 11.111% * 0.1150% (0.94 1.0 0.02 0.02) = 0.115% HD2 ARG+ 53 - HN HIS+ 98 11.111% * 0.0592% (0.48 1.0 0.02 0.02) = 0.059% HD3 PRO 35 - HN HIS+ 98 11.111% * 0.0415% (0.34 1.0 0.02 0.02) = 0.041% HA1 GLY 58 - HN HIS+ 98 11.111% * 0.0318% (0.26 1.0 0.02 0.02) = 0.032% Peak 183 (4.80, 9.47, 124.72 ppm): 7 chemical-shift based assignments, quality = 0.477, support = 1.85, residual support = 3.93: * O HA MET 97 - HN HIS+ 98 14.286% * 97.9474% (0.48 10.0 1.87 3.97) = 97.947% kept HD3 PRO 52 - HN HIS+ 98 14.286% * 1.5841% (0.14 1.0 1.07 2.32) = 1.584% kept HA GLU- 107 - HN HIS+ 98 14.286% * 0.1866% (0.86 1.0 0.02 0.02) = 0.187% HA LYS+ 113 - HN HIS+ 98 14.286% * 0.1132% (0.52 1.0 0.02 0.02) = 0.113% HA PRO 116 - HN HIS+ 98 14.286% * 0.0664% (0.31 1.0 0.02 0.02) = 0.066% HA ASN 15 - HN HIS+ 98 14.286% * 0.0598% (0.28 1.0 0.02 0.02) = 0.060% HA ASP- 115 - HN HIS+ 98 14.286% * 0.0426% (0.20 1.0 0.02 0.02) = 0.043% Peak 184 (0.70, 9.47, 124.72 ppm): 10 chemical-shift based assignments, quality = 0.852, support = 1.02, residual support = 0.531: HG LEU 67 - HN HIS+ 98 10.000% * 35.7602% (0.96 1.31 0.75) = 35.760% kept HG12 ILE 19 - HN HIS+ 98 10.000% * 24.9908% (0.76 1.16 0.55) = 24.991% kept QD1 ILE 19 - HN HIS+ 98 10.000% * 20.0257% (0.86 0.82 0.55) = 20.026% kept QG2 VAL 94 - HN HIS+ 98 10.000% * 14.5504% (0.80 0.64 0.12) = 14.550% kept HG2 PRO 59 - HN HIS+ 98 10.000% * 3.1722% (0.94 0.12 0.02) = 3.172% kept HB2 LEU 9 - HN HIS+ 98 10.000% * 0.5352% (0.94 0.02 0.02) = 0.535% QG2 ILE 101 - HN HIS+ 98 10.000% * 0.3886% (0.68 0.02 0.34) = 0.389% QG2 ILE 48 - HN HIS+ 98 10.000% * 0.3203% (0.56 0.02 0.02) = 0.320% QG1 VAL 62 - HN HIS+ 98 10.000% * 0.1573% (0.28 0.02 0.02) = 0.157% QG2 VAL 40 - HN HIS+ 98 10.000% * 0.0991% (0.17 0.02 0.02) = 0.099% Peak 185 (4.38, 8.93, 124.84 ppm): 28 chemical-shift based assignments, quality = 0.516, support = 1.05, residual support = 3.73: HA TRP 51 - HN THR 96 3.571% * 34.3009% (0.80 0.72 0.24) = 34.301% kept HD3 PRO 52 - HN THR 96 3.571% * 28.4293% (0.27 1.77 1.62) = 28.429% kept HA VAL 73 - HN THR 96 3.571% * 17.5986% (0.79 0.37 0.02) = 17.599% kept HA TRP 51 - HN LEU 17 3.571% * 4.4905% (0.06 1.26 0.48) = 4.490% kept HD3 PRO 52 - HN LEU 17 3.571% * 4.2829% (0.02 3.57 73.75) = 4.283% kept HA LYS+ 60 - HN THR 96 3.571% * 3.0180% (0.67 0.08 0.02) = 3.018% kept HA VAL 73 - HN LEU 17 3.571% * 2.5400% (0.06 0.72 0.11) = 2.540% kept HA ASN 57 - HN THR 96 3.571% * 0.8791% (0.74 0.02 0.02) = 0.879% HA ALA 37 - HN THR 96 3.571% * 0.8541% (0.72 0.02 0.02) = 0.854% HA SER 88 - HN THR 96 3.571% * 0.7954% (0.67 0.02 0.02) = 0.795% HA THR 38 - HN THR 96 3.571% * 0.6915% (0.58 0.02 0.02) = 0.692% HB3 HIS+ 4 - HN THR 96 3.571% * 0.5010% (0.42 0.02 0.12) = 0.501% HA2 GLY 26 - HN THR 96 3.571% * 0.3915% (0.33 0.02 0.02) = 0.392% HA LYS+ 117 - HN THR 96 3.571% * 0.2939% (0.25 0.02 0.02) = 0.294% HA MET 1 - HN THR 96 3.571% * 0.2120% (0.18 0.02 0.02) = 0.212% HA1 GLY 26 - HN THR 96 3.571% * 0.1469% (0.12 0.02 0.02) = 0.147% HA THR 24 - HN THR 96 3.571% * 0.1469% (0.12 0.02 0.02) = 0.147% HA ASN 57 - HN LEU 17 3.571% * 0.0658% (0.06 0.02 0.02) = 0.066% HA ALA 37 - HN LEU 17 3.571% * 0.0639% (0.05 0.02 0.02) = 0.064% HA LYS+ 60 - HN LEU 17 3.571% * 0.0595% (0.05 0.02 0.02) = 0.060% HA SER 88 - HN LEU 17 3.571% * 0.0595% (0.05 0.02 0.02) = 0.060% HA THR 38 - HN LEU 17 3.571% * 0.0518% (0.04 0.02 0.02) = 0.052% HB3 HIS+ 4 - HN LEU 17 3.571% * 0.0375% (0.03 0.02 0.80) = 0.037% HA2 GLY 26 - HN LEU 17 3.571% * 0.0293% (0.02 0.02 0.11) = 0.029% HA LYS+ 117 - HN LEU 17 3.571% * 0.0220% (0.02 0.02 0.02) = 0.022% HA MET 1 - HN LEU 17 3.571% * 0.0159% (0.01 0.02 0.02) = 0.016% HA1 GLY 26 - HN LEU 17 3.571% * 0.0110% (0.01 0.02 0.11) = 0.011% HA THR 24 - HN LEU 17 3.571% * 0.0110% (0.01 0.02 0.02) = 0.011% Peak 186 (3.91, 8.93, 124.84 ppm): 24 chemical-shift based assignments, quality = 0.669, support = 2.09, residual support = 5.87: * O HA THR 96 - HN THR 96 4.167% * 55.9084% (0.80 10.0 1.86 6.14) = 55.908% kept O HB THR 96 - HN THR 96 4.167% * 38.8240% (0.52 10.0 2.54 6.14) = 38.824% kept HD3 PRO 52 - HN THR 96 4.167% * 3.5613% (0.54 1.0 1.77 1.62) = 3.561% kept HA LEU 74 - HN THR 96 4.167% * 0.9178% (0.45 1.0 0.54 0.28) = 0.918% HD3 PRO 52 - HN LEU 17 4.167% * 0.5365% (0.04 1.0 3.57 73.75) = 0.537% HB2 SER 77 - HN THR 96 4.167% * 0.0595% (0.79 1.0 0.02 0.02) = 0.059% HA LYS+ 44 - HN THR 96 4.167% * 0.0506% (0.68 1.0 0.02 0.02) = 0.051% HB3 SER 77 - HN THR 96 4.167% * 0.0304% (0.41 1.0 0.02 0.02) = 0.030% HB3 CYS 121 - HN THR 96 4.167% * 0.0269% (0.36 1.0 0.02 0.02) = 0.027% HA VAL 122 - HN THR 96 4.167% * 0.0205% (0.27 1.0 0.02 0.02) = 0.020% HA ILE 48 - HN THR 96 4.167% * 0.0161% (0.22 1.0 0.02 0.02) = 0.016% HD2 PRO 86 - HN THR 96 4.167% * 0.0119% (0.16 1.0 0.02 0.02) = 0.012% HD2 PRO 116 - HN THR 96 4.167% * 0.0093% (0.12 1.0 0.02 0.02) = 0.009% HA THR 96 - HN LEU 17 4.167% * 0.0045% (0.06 1.0 0.02 0.02) = 0.004% HB2 SER 77 - HN LEU 17 4.167% * 0.0045% (0.06 1.0 0.02 0.02) = 0.004% HA LYS+ 44 - HN LEU 17 4.167% * 0.0038% (0.05 1.0 0.02 0.22) = 0.004% HB THR 96 - HN LEU 17 4.167% * 0.0029% (0.04 1.0 0.02 0.02) = 0.003% HA LEU 74 - HN LEU 17 4.167% * 0.0025% (0.03 1.0 0.02 1.53) = 0.003% HB3 SER 77 - HN LEU 17 4.167% * 0.0023% (0.03 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HN LEU 17 4.167% * 0.0020% (0.03 1.0 0.02 0.02) = 0.002% HA VAL 122 - HN LEU 17 4.167% * 0.0015% (0.02 1.0 0.02 0.02) = 0.002% HA ILE 48 - HN LEU 17 4.167% * 0.0012% (0.02 1.0 0.02 0.02) = 0.001% HD2 PRO 86 - HN LEU 17 4.167% * 0.0009% (0.01 1.0 0.02 0.02) = 0.001% HD2 PRO 116 - HN LEU 17 4.167% * 0.0007% (0.01 1.0 0.02 0.02) = 0.001% Peak 187 (8.93, 8.93, 124.84 ppm): 1 diagonal assignment: * HN THR 96 - HN THR 96 (0.64) kept Peak 188 (1.08, 8.93, 124.84 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 1.89, residual support = 3.86: QG2 THR 95 - HN THR 96 12.500% * 71.2161% (0.79 2.30 5.25) = 71.216% kept HG LEU 74 - HN THR 96 12.500% * 24.5850% (0.78 0.81 0.28) = 24.585% kept HG LEU 74 - HN LEU 17 12.500% * 3.6224% (0.06 1.59 1.53) = 3.622% kept QG2 THR 79 - HN THR 96 12.500% * 0.3540% (0.45 0.02 0.02) = 0.354% QG2 THR 61 - HN THR 96 12.500% * 0.1392% (0.18 0.02 0.02) = 0.139% QG2 THR 95 - HN LEU 17 12.500% * 0.0464% (0.06 0.02 0.02) = 0.046% QG2 THR 79 - HN LEU 17 12.500% * 0.0265% (0.03 0.02 0.02) = 0.026% QG2 THR 61 - HN LEU 17 12.500% * 0.0104% (0.01 0.02 0.02) = 0.010% Peak 189 (4.87, 8.93, 124.84 ppm): 6 chemical-shift based assignments, quality = 0.791, support = 2.45, residual support = 5.21: * O HA THR 95 - HN THR 96 16.667% * 94.6432% (0.80 10.0 2.51 5.25) = 94.643% kept HA ILE 19 - HN THR 96 16.667% * 5.2863% (0.64 1.0 1.39 4.60) = 5.286% kept HA SER 69 - HN THR 96 16.667% * 0.0537% (0.45 1.0 0.02 0.02) = 0.054% HA THR 95 - HN LEU 17 16.667% * 0.0071% (0.06 1.0 0.02 0.02) = 0.007% HA ILE 19 - HN LEU 17 16.667% * 0.0057% (0.05 1.0 0.02 0.63) = 0.006% HA SER 69 - HN LEU 17 16.667% * 0.0040% (0.03 1.0 0.02 0.02) = 0.004% Peak 190 (0.71, 8.93, 124.84 ppm): 24 chemical-shift based assignments, quality = 0.489, support = 1.65, residual support = 2.72: QD1 ILE 19 - HN THR 96 4.167% * 23.5208% (0.42 2.43 4.60) = 23.521% kept QG2 VAL 94 - HN THR 96 4.167% * 21.0045% (0.36 2.55 3.57) = 21.005% kept HG12 ILE 19 - HN THR 96 4.167% * 17.4326% (0.33 2.30 4.60) = 17.433% kept HB2 LEU 9 - HN THR 96 4.167% * 10.1533% (0.77 0.57 0.68) = 10.153% kept HG2 PRO 59 - HN THR 96 4.167% * 6.6260% (0.77 0.37 0.02) = 6.626% kept HG LEU 67 - HN THR 96 4.167% * 6.5174% (0.76 0.37 0.02) = 6.517% kept QG2 ILE 101 - HN THR 96 4.167% * 5.3699% (0.77 0.30 0.02) = 5.370% kept QG2 ILE 48 - HN THR 96 4.167% * 4.5963% (0.72 0.28 0.02) = 4.596% kept QD2 LEU 9 - HN THR 96 4.167% * 1.4387% (0.20 0.31 0.68) = 1.439% kept QG2 ILE 48 - HN LEU 17 4.167% * 0.9576% (0.05 0.78 0.02) = 0.958% QD1 ILE 19 - HN LEU 17 4.167% * 0.8209% (0.03 1.13 0.63) = 0.821% HG12 ILE 19 - HN LEU 17 4.167% * 0.7752% (0.02 1.37 0.63) = 0.775% HB2 LEU 9 - HN LEU 17 4.167% * 0.2638% (0.06 0.20 0.02) = 0.264% QG2 VAL 40 - HN THR 96 4.167% * 0.1650% (0.36 0.02 0.02) = 0.165% HG2 LYS+ 120 - HN THR 96 4.167% * 0.1381% (0.30 0.02 0.02) = 0.138% QD1 ILE 68 - HN THR 96 4.167% * 0.0918% (0.20 0.02 0.02) = 0.092% HG2 PRO 59 - HN LEU 17 4.167% * 0.0266% (0.06 0.02 0.02) = 0.027% QG2 ILE 101 - HN LEU 17 4.167% * 0.0266% (0.06 0.02 0.02) = 0.027% HG LEU 67 - HN LEU 17 4.167% * 0.0261% (0.06 0.02 0.02) = 0.026% QG2 VAL 94 - HN LEU 17 4.167% * 0.0123% (0.03 0.02 0.02) = 0.012% QG2 VAL 40 - HN LEU 17 4.167% * 0.0123% (0.03 0.02 0.02) = 0.012% HG2 LYS+ 120 - HN LEU 17 4.167% * 0.0103% (0.02 0.02 0.02) = 0.010% QD1 ILE 68 - HN LEU 17 4.167% * 0.0069% (0.01 0.02 0.02) = 0.007% QD2 LEU 9 - HN LEU 17 4.167% * 0.0069% (0.01 0.02 0.02) = 0.007% Peak 191 (1.65, 8.93, 124.84 ppm): 32 chemical-shift based assignments, quality = 0.494, support = 1.09, residual support = 2.37: HB3 MET 97 - HN THR 96 3.125% * 51.1946% (0.77 1.21 1.23) = 51.195% kept HD3 PRO 52 - HN THR 96 3.125% * 13.4722% (0.14 1.77 1.62) = 13.472% kept HB2 GLU- 18 - HN THR 96 3.125% * 7.2690% (0.16 0.84 0.18) = 7.269% kept HG2 LYS+ 66 - HN THR 96 3.125% * 6.6010% (0.27 0.44 0.02) = 6.601% kept HB3 GLU- 18 - HN THR 96 3.125% * 6.4327% (0.14 0.84 0.18) = 6.433% kept HB2 LEU 67 - HN THR 96 3.125% * 3.9525% (0.30 0.24 0.02) = 3.953% kept HB2 HIS+ 8 - HN THR 96 3.125% * 3.4877% (0.64 0.10 0.02) = 3.488% kept HD3 PRO 52 - HN LEU 17 3.125% * 2.0296% (0.01 3.57 73.75) = 2.030% kept HD3 LYS+ 66 - HN THR 96 3.125% * 1.6210% (0.39 0.08 0.02) = 1.621% kept HB3 ARG+ 22 - HN THR 96 3.125% * 0.8709% (0.79 0.02 0.02) = 0.871% HG3 ARG+ 84 - HN THR 96 3.125% * 0.7036% (0.64 0.02 0.02) = 0.704% HD2 LYS+ 120 - HN THR 96 3.125% * 0.4277% (0.39 0.02 0.02) = 0.428% HG LEU 23 - HN THR 96 3.125% * 0.3939% (0.36 0.02 0.02) = 0.394% HG12 ILE 101 - HN THR 96 3.125% * 0.3298% (0.30 0.02 0.02) = 0.330% HB ILE 100 - HN THR 96 3.125% * 0.2997% (0.27 0.02 0.02) = 0.300% HB3 MET 126 - HN THR 96 3.125% * 0.2997% (0.27 0.02 0.02) = 0.300% HG3 LYS+ 78 - HN THR 96 3.125% * 0.1356% (0.12 0.02 0.02) = 0.136% HB3 ARG+ 22 - HN LEU 17 3.125% * 0.0652% (0.06 0.02 0.02) = 0.065% HB3 MET 97 - HN LEU 17 3.125% * 0.0635% (0.06 0.02 0.02) = 0.063% HB2 HIS+ 8 - HN LEU 17 3.125% * 0.0527% (0.05 0.02 0.02) = 0.053% HG3 ARG+ 84 - HN LEU 17 3.125% * 0.0527% (0.05 0.02 0.02) = 0.053% HD3 LYS+ 66 - HN LEU 17 3.125% * 0.0320% (0.03 0.02 0.02) = 0.032% HD2 LYS+ 120 - HN LEU 17 3.125% * 0.0320% (0.03 0.02 0.02) = 0.032% HG LEU 23 - HN LEU 17 3.125% * 0.0295% (0.03 0.02 0.16) = 0.029% HG12 ILE 101 - HN LEU 17 3.125% * 0.0247% (0.02 0.02 0.02) = 0.025% HB2 LEU 67 - HN LEU 17 3.125% * 0.0247% (0.02 0.02 0.02) = 0.025% HB ILE 100 - HN LEU 17 3.125% * 0.0224% (0.02 0.02 0.02) = 0.022% HG2 LYS+ 66 - HN LEU 17 3.125% * 0.0224% (0.02 0.02 0.02) = 0.022% HB3 MET 126 - HN LEU 17 3.125% * 0.0224% (0.02 0.02 0.02) = 0.022% HB2 GLU- 18 - HN LEU 17 3.125% * 0.0130% (0.01 0.02 8.89) = 0.013% HB3 GLU- 18 - HN LEU 17 3.125% * 0.0115% (0.01 0.02 8.89) = 0.012% HG3 LYS+ 78 - HN LEU 17 3.125% * 0.0101% (0.01 0.02 0.02) = 0.010% Peak 192 (8.48, 8.93, 124.84 ppm): 12 chemical-shift based assignments, quality = 0.5, support = 1.37, residual support = 2.22: HN GLU- 18 - HN THR 96 8.333% * 44.6592% (0.80 0.58 0.18) = 44.659% kept HN GLU- 18 - HN LEU 17 8.333% * 23.7300% (0.06 4.12 8.89) = 23.730% kept HN HIS+ 4 - HN THR 96 8.333% * 16.2297% (0.25 0.68 0.12) = 16.230% kept HN GLU- 10 - HN THR 96 8.333% * 10.6836% (0.76 0.15 0.02) = 10.684% kept HN HIS+ 4 - HN LEU 17 8.333% * 1.3864% (0.02 0.78 0.80) = 1.386% kept HN GLY 92 - HN THR 96 8.333% * 1.1175% (0.58 0.02 0.02) = 1.118% kept HN GLU- 107 - HN THR 96 8.333% * 0.7491% (0.39 0.02 0.02) = 0.749% HN GLU- 107 - HN LEU 17 8.333% * 0.6877% (0.03 0.25 0.02) = 0.688% HN LYS+ 113 - HN THR 96 8.333% * 0.5250% (0.27 0.02 0.02) = 0.525% HN GLU- 10 - HN LEU 17 8.333% * 0.1089% (0.06 0.02 0.02) = 0.109% HN GLY 92 - HN LEU 17 8.333% * 0.0836% (0.04 0.02 0.02) = 0.084% HN LYS+ 113 - HN LEU 17 8.333% * 0.0393% (0.02 0.02 0.02) = 0.039% Peak 193 (4.21, 8.22, 124.48 ppm): 16 chemical-shift based assignments, quality = 0.94, support = 1.37, residual support = 7.13: * O HA ALA 11 - HN ALA 11 6.250% * 89.4729% (0.97 10.0 1.43 7.67) = 89.473% kept HA GLU- 12 - HN ALA 11 6.250% * 7.0446% (0.92 1.0 1.19 3.35) = 7.045% kept HD3 PRO 52 - HN ALA 11 6.250% * 2.0627% (0.43 1.0 0.73 1.59) = 2.063% kept HB3 HIS+ 14 - HN ALA 11 6.250% * 0.4917% (0.95 1.0 0.08 0.02) = 0.492% HA GLU- 109 - HN ALA 11 6.250% * 0.1187% (0.92 1.0 0.02 0.02) = 0.119% HB3 SER 49 - HN ALA 11 6.250% * 0.1158% (0.89 1.0 0.02 0.02) = 0.116% HA LYS+ 110 - HN ALA 11 6.250% * 0.1125% (0.87 1.0 0.02 0.02) = 0.113% HA ALA 42 - HN ALA 11 6.250% * 0.1089% (0.84 1.0 0.02 0.02) = 0.109% HA LYS+ 44 - HN ALA 11 6.250% * 0.0980% (0.20 1.0 0.08 0.02) = 0.098% HA ASP- 82 - HN ALA 11 6.250% * 0.0911% (0.70 1.0 0.02 0.02) = 0.091% HA SER 49 - HN ALA 11 6.250% * 0.0611% (0.47 1.0 0.02 0.02) = 0.061% HA GLU- 64 - HN ALA 11 6.250% * 0.0563% (0.43 1.0 0.02 0.02) = 0.056% HA GLU- 54 - HN ALA 11 6.250% * 0.0563% (0.43 1.0 0.02 0.02) = 0.056% HA HIS+ 8 - HN ALA 11 6.250% * 0.0428% (0.33 1.0 0.02 0.02) = 0.043% HA VAL 73 - HN ALA 11 6.250% * 0.0388% (0.30 1.0 0.02 0.02) = 0.039% HA MET 126 - HN ALA 11 6.250% * 0.0279% (0.22 1.0 0.02 0.02) = 0.028% 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): 8 chemical-shift based assignments, quality = 0.961, support = 1.48, residual support = 7.63: * O QB ALA 11 - HN ALA 11 12.500% * 99.5217% (0.97 10.0 1.49 7.67) = 99.522% kept HB2 LEU 17 - HN ALA 11 12.500% * 0.1238% (0.89 1.0 0.02 0.02) = 0.124% HG3 LYS+ 20 - HN ALA 11 12.500% * 0.0921% (0.67 1.0 0.02 0.02) = 0.092% HG LEU 74 - HN ALA 11 12.500% * 0.0813% (0.59 1.0 0.02 0.02) = 0.081% HG13 ILE 19 - HN ALA 11 12.500% * 0.0551% (0.40 1.0 0.02 0.02) = 0.055% HG3 ARG+ 22 - HN ALA 11 12.500% * 0.0503% (0.36 1.0 0.02 0.02) = 0.050% QB ALA 103 - HN ALA 11 12.500% * 0.0457% (0.33 1.0 0.02 0.02) = 0.046% QB ALA 91 - HN ALA 11 12.500% * 0.0299% (0.22 1.0 0.02 0.02) = 0.030% Peak 196 (4.78, 8.22, 124.48 ppm): 8 chemical-shift based assignments, quality = 0.87, support = 0.57, residual support = 0.185: HA ASP- 115 - HN ALA 11 12.500% * 59.7879% (0.97 0.73 0.02) = 59.788% kept HA PRO 116 - HN ALA 11 12.500% * 22.0519% (0.95 0.27 0.15) = 22.052% kept HD3 PRO 52 - HN ALA 11 12.500% * 8.8108% (0.14 0.73 1.59) = 8.811% kept HA LYS+ 113 - HN ALA 11 12.500% * 6.8647% (0.81 0.10 0.02) = 6.865% kept HA ASN 15 - HN ALA 11 12.500% * 1.6219% (0.96 0.02 0.02) = 1.622% kept HA VAL 40 - HN ALA 11 12.500% * 0.3238% (0.19 0.02 0.02) = 0.324% HA HIS+ 5 - HN ALA 11 12.500% * 0.2866% (0.17 0.02 0.02) = 0.287% HA MET 118 - HN ALA 11 12.500% * 0.2525% (0.15 0.02 0.02) = 0.252% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 197 (1.99, 8.22, 124.48 ppm): 12 chemical-shift based assignments, quality = 0.365, support = 0.485, residual support = 0.672: HD3 PRO 52 - HN ALA 11 8.333% * 40.2587% (0.34 0.73 1.59) = 40.259% kept HG2 PRO 86 - HN ALA 11 8.333% * 24.0172% (0.51 0.29 0.02) = 24.017% kept HG2 PRO 116 - HN ALA 11 8.333% * 17.4787% (0.17 0.63 0.15) = 17.479% kept HB2 HIS+ 14 - HN ALA 11 8.333% * 5.6740% (0.43 0.08 0.02) = 5.674% kept HB2 LYS+ 108 - HN ALA 11 8.333% * 3.1382% (0.96 0.02 0.02) = 3.138% kept HB3 GLU- 109 - HN ALA 11 8.333% * 2.3718% (0.17 0.09 0.02) = 2.372% kept HG3 PRO 104 - HN ALA 11 8.333% * 1.9204% (0.59 0.02 0.02) = 1.920% kept HB3 PRO 112 - HN ALA 11 8.333% * 1.9098% (0.15 0.08 0.02) = 1.910% kept HB VAL 105 - HN ALA 11 8.333% * 1.3017% (0.40 0.02 0.02) = 1.302% kept HG2 GLU- 64 - HN ALA 11 8.333% * 0.8803% (0.27 0.02 0.02) = 0.880% HB3 GLU- 75 - HN ALA 11 8.333% * 0.5605% (0.17 0.02 0.02) = 0.561% HB VAL 122 - HN ALA 11 8.333% * 0.4885% (0.15 0.02 0.02) = 0.489% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 198 (3.96, 8.22, 124.48 ppm): 9 chemical-shift based assignments, quality = 0.644, support = 0.511, residual support = 1.03: HD3 PRO 52 - HN ALA 11 11.111% * 64.5841% (0.61 0.73 1.59) = 64.584% kept HA1 GLY 114 - HN ALA 11 11.111% * 14.7322% (0.63 0.16 0.02) = 14.732% kept HA LYS+ 44 - HN ALA 11 11.111% * 10.2900% (0.95 0.08 0.02) = 10.290% kept HA1 GLY 92 - HN ALA 11 11.111% * 3.4511% (0.22 0.11 0.02) = 3.451% kept HA ALA 93 - HN ALA 11 11.111% * 2.7834% (0.97 0.02 0.02) = 2.783% kept HB3 SER 77 - HN ALA 11 11.111% * 2.6644% (0.93 0.02 0.02) = 2.664% kept HB THR 95 - HN ALA 11 11.111% * 0.6197% (0.22 0.02 0.02) = 0.620% HA VAL 122 - HN ALA 11 11.111% * 0.4875% (0.17 0.02 0.02) = 0.487% HA ILE 48 - HN ALA 11 11.111% * 0.3878% (0.13 0.02 0.02) = 0.388% Peak 199 (4.54, 8.49, 124.44 ppm): 18 chemical-shift based assignments, quality = 0.758, support = 2.29, residual support = 6.14: * O HA GLU- 10 - HN GLU- 10 5.556% * 49.7474% (0.87 10.0 1.74 3.00) = 49.747% kept O HA LEU 17 - HN GLU- 18 5.556% * 45.7636% (0.70 10.0 2.80 8.89) = 45.764% kept HD3 PRO 52 - HN GLU- 18 5.556% * 3.0868% (0.20 1.0 4.69 18.64) = 3.087% kept HD3 PRO 52 - HN GLU- 10 5.556% * 0.8831% (0.22 1.0 1.23 1.32) = 0.883% HA VAL 73 - HN GLU- 107 5.556% * 0.0933% (0.04 1.0 0.67 0.02) = 0.093% HD3 PRO 52 - HN GLU- 107 5.556% * 0.0805% (0.04 1.0 0.55 0.02) = 0.081% HA GLU- 10 - HN GLU- 18 5.556% * 0.0528% (0.80 1.0 0.02 0.02) = 0.053% HA LEU 17 - HN GLU- 10 5.556% * 0.0497% (0.76 1.0 0.02 0.02) = 0.050% HA THR 79 - HN GLU- 10 5.556% * 0.0479% (0.73 1.0 0.02 0.02) = 0.048% HA THR 79 - HN GLU- 18 5.556% * 0.0441% (0.67 1.0 0.02 0.02) = 0.044% HA LYS+ 78 - HN GLU- 10 5.556% * 0.0438% (0.67 1.0 0.02 0.02) = 0.044% HA LYS+ 78 - HN GLU- 18 5.556% * 0.0403% (0.61 1.0 0.02 0.02) = 0.040% HA VAL 73 - HN GLU- 10 5.556% * 0.0135% (0.20 1.0 0.02 0.02) = 0.013% HA VAL 73 - HN GLU- 18 5.556% * 0.0124% (0.19 1.0 0.02 0.02) = 0.012% HA GLU- 10 - HN GLU- 107 5.556% * 0.0118% (0.18 1.0 0.02 0.02) = 0.012% HA LEU 17 - HN GLU- 107 5.556% * 0.0103% (0.16 1.0 0.02 0.02) = 0.010% HA THR 79 - HN GLU- 107 5.556% * 0.0099% (0.15 1.0 0.02 0.02) = 0.010% HA LYS+ 78 - HN GLU- 107 5.556% * 0.0090% (0.14 1.0 0.02 0.02) = 0.009% Peak 200 (1.74, 8.49, 124.44 ppm): 21 chemical-shift based assignments, quality = 0.215, support = 2.78, residual support = 8.74: HD3 PRO 52 - HN GLU- 18 4.762% * 44.0420% (0.17 4.69 18.64) = 44.042% kept HB2 GLN 16 - HN GLU- 18 4.762% * 25.5269% (0.22 2.08 1.42) = 25.527% kept HD3 PRO 52 - HN GLU- 10 4.762% * 12.5999% (0.19 1.23 1.32) = 12.600% kept HB VAL 94 - HN GLU- 18 4.762% * 6.7327% (0.45 0.27 0.02) = 6.733% kept HB3 GLU- 50 - HN GLU- 18 4.762% * 3.8737% (0.72 0.10 0.02) = 3.874% kept HD3 PRO 52 - HN GLU- 107 4.762% * 1.1486% (0.04 0.55 0.02) = 1.149% kept HB2 GLN 16 - HN GLU- 107 4.762% * 1.1381% (0.05 0.41 0.25) = 1.138% kept HB3 GLU- 50 - HN GLU- 10 4.762% * 0.8598% (0.78 0.02 0.02) = 0.860% HB VAL 94 - HN GLU- 10 4.762% * 0.5428% (0.49 0.02 0.02) = 0.543% HB2 HIS+ 7 - HN GLU- 10 4.762% * 0.5044% (0.46 0.02 0.02) = 0.504% HB2 ARG+ 84 - HN GLU- 10 4.762% * 0.4667% (0.42 0.02 0.02) = 0.467% HB2 HIS+ 7 - HN GLU- 18 4.762% * 0.4644% (0.42 0.02 0.02) = 0.464% HB ILE 48 - HN GLU- 10 4.762% * 0.4298% (0.39 0.02 0.02) = 0.430% HB2 ARG+ 84 - HN GLU- 18 4.762% * 0.4297% (0.39 0.02 0.02) = 0.430% HB ILE 48 - HN GLU- 18 4.762% * 0.3958% (0.36 0.02 0.02) = 0.396% HB2 GLN 16 - HN GLU- 10 4.762% * 0.2666% (0.24 0.02 0.02) = 0.267% HB3 GLU- 50 - HN GLU- 107 4.762% * 0.1774% (0.16 0.02 0.02) = 0.177% HB VAL 94 - HN GLU- 107 4.762% * 0.1120% (0.10 0.02 0.02) = 0.112% HB2 HIS+ 7 - HN GLU- 107 4.762% * 0.1040% (0.09 0.02 0.02) = 0.104% HB2 ARG+ 84 - HN GLU- 107 4.762% * 0.0963% (0.09 0.02 0.02) = 0.096% HB ILE 48 - HN GLU- 107 4.762% * 0.0887% (0.08 0.02 0.02) = 0.089% Peak 201 (0.91, 8.49, 124.44 ppm): 45 chemical-shift based assignments, quality = 0.316, support = 1.23, residual support = 3.4: QD1 LEU 17 - HN GLU- 18 2.222% * 36.2944% (0.27 2.46 8.89) = 36.294% kept HG LEU 74 - HN GLU- 18 2.222% * 26.6331% (0.48 1.04 0.65) = 26.633% kept QG2 VAL 73 - HN GLU- 18 2.222% * 9.0326% (0.70 0.24 0.02) = 9.033% kept QG2 VAL 105 - HN GLU- 107 2.222% * 4.0131% (0.13 0.57 0.02) = 4.013% kept HG LEU 74 - HN GLU- 10 2.222% * 3.1720% (0.52 0.11 0.02) = 3.172% kept HG LEU 74 - HN GLU- 107 2.222% * 2.1621% (0.11 0.38 0.02) = 2.162% kept QG2 VAL 73 - HN GLU- 107 2.222% * 1.7916% (0.16 0.21 0.02) = 1.792% kept HG13 ILE 68 - HN GLU- 10 2.222% * 0.8412% (0.78 0.02 0.02) = 0.841% HG2 LYS+ 78 - HN GLU- 10 2.222% * 0.8412% (0.78 0.02 0.02) = 0.841% QG2 VAL 87 - HN GLU- 10 2.222% * 0.8136% (0.76 0.02 0.02) = 0.814% QG2 VAL 73 - HN GLU- 10 2.222% * 0.8136% (0.76 0.02 0.02) = 0.814% HD3 LYS+ 120 - HN GLU- 10 2.222% * 0.8136% (0.76 0.02 0.02) = 0.814% QG2 VAL 99 - HN GLU- 10 2.222% * 0.7834% (0.73 0.02 0.02) = 0.783% QD1 LEU 67 - HN GLU- 10 2.222% * 0.7834% (0.73 0.02 0.02) = 0.783% HG2 LYS+ 78 - HN GLU- 18 2.222% * 0.7745% (0.72 0.02 0.02) = 0.775% HG13 ILE 68 - HN GLU- 18 2.222% * 0.7745% (0.72 0.02 0.02) = 0.775% QG2 VAL 87 - HN GLU- 18 2.222% * 0.7491% (0.70 0.02 0.02) = 0.749% HD3 LYS+ 120 - HN GLU- 18 2.222% * 0.7491% (0.70 0.02 0.02) = 0.749% QD1 LEU 67 - HN GLU- 18 2.222% * 0.7214% (0.67 0.02 0.02) = 0.721% QG2 VAL 99 - HN GLU- 18 2.222% * 0.7214% (0.67 0.02 0.02) = 0.721% QG1 VAL 47 - HN GLU- 10 2.222% * 0.7168% (0.67 0.02 0.02) = 0.717% QG2 VAL 105 - HN GLU- 10 2.222% * 0.6811% (0.63 0.02 0.02) = 0.681% QG1 VAL 47 - HN GLU- 18 2.222% * 0.6600% (0.61 0.02 0.02) = 0.660% QG2 VAL 105 - HN GLU- 18 2.222% * 0.6271% (0.58 0.02 0.02) = 0.627% QD1 ILE 100 - HN GLU- 10 2.222% * 0.3554% (0.33 0.02 0.02) = 0.355% QD1 ILE 100 - HN GLU- 18 2.222% * 0.3272% (0.30 0.02 0.02) = 0.327% QD1 LEU 17 - HN GLU- 10 2.222% * 0.3199% (0.30 0.02 0.02) = 0.320% QG1 VAL 80 - HN GLU- 10 2.222% * 0.3199% (0.30 0.02 0.02) = 0.320% QG1 VAL 80 - HN GLU- 18 2.222% * 0.2946% (0.27 0.02 0.02) = 0.295% QG1 VAL 105 - HN GLU- 10 2.222% * 0.2895% (0.27 0.02 0.02) = 0.289% QG1 VAL 105 - HN GLU- 18 2.222% * 0.2666% (0.25 0.02 0.02) = 0.267% QG1 VAL 122 - HN GLU- 10 2.222% * 0.2088% (0.19 0.02 0.02) = 0.209% QG1 VAL 122 - HN GLU- 18 2.222% * 0.1923% (0.18 0.02 0.02) = 0.192% HG13 ILE 68 - HN GLU- 107 2.222% * 0.1735% (0.16 0.02 0.02) = 0.174% HG2 LYS+ 78 - HN GLU- 107 2.222% * 0.1735% (0.16 0.02 0.02) = 0.174% HD3 LYS+ 120 - HN GLU- 107 2.222% * 0.1678% (0.16 0.02 0.02) = 0.168% QG2 VAL 87 - HN GLU- 107 2.222% * 0.1678% (0.16 0.02 0.02) = 0.168% QD1 LEU 67 - HN GLU- 107 2.222% * 0.1616% (0.15 0.02 0.02) = 0.162% QG2 VAL 99 - HN GLU- 107 2.222% * 0.1616% (0.15 0.02 0.02) = 0.162% QG1 VAL 47 - HN GLU- 107 2.222% * 0.1479% (0.14 0.02 0.02) = 0.148% QD1 ILE 100 - HN GLU- 107 2.222% * 0.0733% (0.07 0.02 0.02) = 0.073% QD1 LEU 17 - HN GLU- 107 2.222% * 0.0660% (0.06 0.02 0.02) = 0.066% QG1 VAL 80 - HN GLU- 107 2.222% * 0.0660% (0.06 0.02 0.02) = 0.066% QG1 VAL 105 - HN GLU- 107 2.222% * 0.0597% (0.06 0.02 0.02) = 0.060% QG1 VAL 122 - HN GLU- 107 2.222% * 0.0431% (0.04 0.02 0.02) = 0.043% Peak 202 (8.50, 8.49, 124.44 ppm): 2 diagonal assignments: * HN GLU- 10 - HN GLU- 10 (0.63) kept HN GLU- 18 - HN GLU- 18 (0.42) kept Peak 203 (1.99, 8.49, 124.44 ppm): 33 chemical-shift based assignments, quality = 0.269, support = 3.07, residual support = 11.0: HD3 PRO 52 - HN GLU- 18 3.030% * 57.0182% (0.28 4.69 18.64) = 57.018% kept HD3 PRO 52 - HN GLU- 10 3.030% * 16.3122% (0.30 1.23 1.32) = 16.312% kept HB2 LYS+ 108 - HN GLU- 107 3.030% * 11.5503% (0.18 1.47 1.20) = 11.550% kept HB2 LYS+ 108 - HN GLU- 10 3.030% * 3.2638% (0.87 0.09 0.02) = 3.264% kept HG2 PRO 86 - HN GLU- 10 3.030% * 2.1005% (0.42 0.11 0.02) = 2.100% kept HB VAL 105 - HN GLU- 107 3.030% * 1.9972% (0.07 0.67 0.02) = 1.997% kept HD3 PRO 52 - HN GLU- 107 3.030% * 1.4871% (0.06 0.55 0.02) = 1.487% kept HB3 GLU- 75 - HN GLU- 18 3.030% * 1.4549% (0.14 0.24 0.02) = 1.455% kept HB2 LYS+ 108 - HN GLU- 18 3.030% * 0.7026% (0.80 0.02 0.02) = 0.703% HG3 PRO 104 - HN GLU- 10 3.030% * 0.4947% (0.56 0.02 0.02) = 0.495% HG3 PRO 104 - HN GLU- 18 3.030% * 0.4555% (0.52 0.02 0.02) = 0.456% HG2 PRO 86 - HN GLU- 18 3.030% * 0.3427% (0.39 0.02 0.02) = 0.343% HB2 HIS+ 14 - HN GLU- 10 3.030% * 0.3144% (0.36 0.02 0.02) = 0.314% HB2 HIS+ 14 - HN GLU- 18 3.030% * 0.2895% (0.33 0.02 0.02) = 0.289% HB VAL 105 - HN GLU- 10 3.030% * 0.2870% (0.33 0.02 0.02) = 0.287% HB VAL 105 - HN GLU- 18 3.030% * 0.2643% (0.30 0.02 0.02) = 0.264% HG2 GLU- 64 - HN GLU- 10 3.030% * 0.1907% (0.22 0.02 0.02) = 0.191% HG2 GLU- 64 - HN GLU- 18 3.030% * 0.1756% (0.20 0.02 0.02) = 0.176% HB3 GLU- 109 - HN GLU- 10 3.030% * 0.1513% (0.17 0.02 0.02) = 0.151% HB3 GLU- 109 - HN GLU- 18 3.030% * 0.1393% (0.16 0.02 0.02) = 0.139% HB VAL 122 - HN GLU- 10 3.030% * 0.1339% (0.15 0.02 0.02) = 0.134% HB3 GLU- 75 - HN GLU- 10 3.030% * 0.1311% (0.15 0.02 0.02) = 0.131% HB VAL 122 - HN GLU- 18 3.030% * 0.1233% (0.14 0.02 0.02) = 0.123% HG2 PRO 116 - HN GLU- 10 3.030% * 0.1180% (0.13 0.02 0.02) = 0.118% HG2 PRO 116 - HN GLU- 18 3.030% * 0.1086% (0.12 0.02 0.02) = 0.109% HG3 PRO 104 - HN GLU- 107 3.030% * 0.1020% (0.12 0.02 0.02) = 0.102% HG2 PRO 86 - HN GLU- 107 3.030% * 0.0768% (0.09 0.02 0.02) = 0.077% HB2 HIS+ 14 - HN GLU- 107 3.030% * 0.0649% (0.07 0.02 0.02) = 0.065% HG2 GLU- 64 - HN GLU- 107 3.030% * 0.0393% (0.04 0.02 0.02) = 0.039% HB3 GLU- 109 - HN GLU- 107 3.030% * 0.0312% (0.04 0.02 0.02) = 0.031% HB VAL 122 - HN GLU- 107 3.030% * 0.0276% (0.03 0.02 0.02) = 0.028% HB3 GLU- 75 - HN GLU- 107 3.030% * 0.0270% (0.03 0.02 0.02) = 0.027% HG2 PRO 116 - HN GLU- 107 3.030% * 0.0243% (0.03 0.02 0.02) = 0.024% Peak 204 (1.58, 8.49, 124.44 ppm): 42 chemical-shift based assignments, quality = 0.437, support = 2.9, residual support = 7.05: HG LEU 17 - HN GLU- 18 2.381% * 39.0861% (0.61 3.39 8.89) = 39.086% kept HB ILE 19 - HN GLU- 18 2.381% * 19.8211% (0.64 1.64 0.90) = 19.821% kept HB3 LEU 17 - HN GLU- 18 2.381% * 15.7855% (0.22 3.77 8.89) = 15.785% kept HD3 PRO 52 - HN GLU- 18 2.381% * 10.4339% (0.12 4.69 18.64) = 10.434% kept * HB3 LEU 9 - HN GLU- 10 2.381% * 7.6155% (0.24 1.67 0.16) = 7.616% kept HD3 PRO 52 - HN GLU- 10 2.381% * 2.9850% (0.13 1.23 1.32) = 2.985% kept HB2 PRO 31 - HN GLU- 10 2.381% * 0.3210% (0.85 0.02 0.02) = 0.321% HB2 PRO 31 - HN GLU- 18 2.381% * 0.2956% (0.79 0.02 0.02) = 0.296% HB3 LYS+ 32 - HN GLU- 10 2.381% * 0.2841% (0.76 0.02 0.02) = 0.284% HG3 LYS+ 60 - HN GLU- 10 2.381% * 0.2736% (0.73 0.02 0.02) = 0.274% HD3 PRO 52 - HN GLU- 107 2.381% * 0.2721% (0.03 0.55 0.02) = 0.272% HB ILE 19 - HN GLU- 10 2.381% * 0.2623% (0.70 0.02 0.02) = 0.262% HB3 LYS+ 32 - HN GLU- 18 2.381% * 0.2616% (0.70 0.02 0.02) = 0.262% HG3 LYS+ 60 - HN GLU- 18 2.381% * 0.2519% (0.67 0.02 0.02) = 0.252% HG LEU 17 - HN GLU- 10 2.381% * 0.2503% (0.67 0.02 0.02) = 0.250% HD3 LYS+ 60 - HN GLU- 10 2.381% * 0.2250% (0.60 0.02 0.02) = 0.225% HD3 LYS+ 60 - HN GLU- 18 2.381% * 0.2071% (0.55 0.02 0.02) = 0.207% HD3 LYS+ 32 - HN GLU- 10 2.381% * 0.1229% (0.33 0.02 0.02) = 0.123% HD3 LYS+ 32 - HN GLU- 18 2.381% * 0.1132% (0.30 0.02 0.02) = 0.113% HB3 LEU 17 - HN GLU- 10 2.381% * 0.0911% (0.24 0.02 0.02) = 0.091% HB3 LEU 90 - HN GLU- 10 2.381% * 0.0911% (0.24 0.02 0.02) = 0.091% HB3 LEU 9 - HN GLU- 18 2.381% * 0.0838% (0.22 0.02 0.02) = 0.084% HB3 LEU 90 - HN GLU- 18 2.381% * 0.0838% (0.22 0.02 0.02) = 0.084% HB2 PRO 31 - HN GLU- 107 2.381% * 0.0662% (0.18 0.02 0.02) = 0.066% HG13 ILE 29 - HN GLU- 10 2.381% * 0.0648% (0.17 0.02 0.02) = 0.065% HG13 ILE 29 - HN GLU- 18 2.381% * 0.0597% (0.16 0.02 0.02) = 0.060% HB3 LYS+ 32 - HN GLU- 107 2.381% * 0.0586% (0.16 0.02 0.02) = 0.059% HG3 LYS+ 110 - HN GLU- 10 2.381% * 0.0574% (0.15 0.02 0.02) = 0.057% HG3 LYS+ 60 - HN GLU- 107 2.381% * 0.0564% (0.15 0.02 0.02) = 0.056% HB ILE 19 - HN GLU- 107 2.381% * 0.0541% (0.14 0.02 0.02) = 0.054% HG3 LYS+ 110 - HN GLU- 18 2.381% * 0.0528% (0.14 0.02 0.02) = 0.053% HG LEU 17 - HN GLU- 107 2.381% * 0.0516% (0.14 0.02 0.02) = 0.052% HG2 LYS+ 110 - HN GLU- 10 2.381% * 0.0505% (0.13 0.02 0.02) = 0.051% HG2 LYS+ 110 - HN GLU- 18 2.381% * 0.0465% (0.12 0.02 0.02) = 0.047% HD3 LYS+ 60 - HN GLU- 107 2.381% * 0.0464% (0.12 0.02 0.02) = 0.046% HD3 LYS+ 32 - HN GLU- 107 2.381% * 0.0254% (0.07 0.02 0.02) = 0.025% HB3 LEU 17 - HN GLU- 107 2.381% * 0.0188% (0.05 0.02 0.02) = 0.019% HB3 LEU 9 - HN GLU- 107 2.381% * 0.0188% (0.05 0.02 0.02) = 0.019% HB3 LEU 90 - HN GLU- 107 2.381% * 0.0188% (0.05 0.02 0.02) = 0.019% HG13 ILE 29 - HN GLU- 107 2.381% * 0.0134% (0.04 0.02 0.02) = 0.013% HG3 LYS+ 110 - HN GLU- 107 2.381% * 0.0118% (0.03 0.02 0.02) = 0.012% HG2 LYS+ 110 - HN GLU- 107 2.381% * 0.0104% (0.03 0.02 0.02) = 0.010% Peak 205 (1.34, 8.49, 124.44 ppm): 24 chemical-shift based assignments, quality = 0.699, support = 2.26, residual support = 5.23: HB2 LEU 17 - HN GLU- 18 4.167% * 49.4693% (0.77 3.38 8.89) = 49.469% kept QB ALA 11 - HN GLU- 10 4.167% * 23.2755% (0.87 1.42 2.91) = 23.275% kept HG13 ILE 19 - HN GLU- 18 4.167% * 10.4084% (0.39 1.41 0.90) = 10.408% kept HG LEU 74 - HN GLU- 18 4.167% * 9.4415% (0.48 1.04 0.65) = 9.441% kept HG3 LYS+ 20 - HN GLU- 18 4.167% * 3.5603% (0.61 0.31 0.02) = 3.560% kept HG LEU 74 - HN GLU- 10 4.167% * 1.1245% (0.52 0.11 0.02) = 1.124% kept HG LEU 74 - HN GLU- 107 4.167% * 0.7665% (0.11 0.38 0.02) = 0.766% HB2 LEU 17 - HN GLU- 10 4.167% * 0.3178% (0.84 0.02 0.02) = 0.318% QB ALA 11 - HN GLU- 18 4.167% * 0.3025% (0.80 0.02 0.02) = 0.303% HG3 LYS+ 20 - HN GLU- 10 4.167% * 0.2517% (0.67 0.02 0.02) = 0.252% HG13 ILE 19 - HN GLU- 10 4.167% * 0.1603% (0.42 0.02 0.02) = 0.160% HG3 ARG+ 22 - HN GLU- 10 4.167% * 0.1476% (0.39 0.02 0.02) = 0.148% HG3 ARG+ 22 - HN GLU- 18 4.167% * 0.1359% (0.36 0.02 0.02) = 0.136% QB ALA 91 - HN GLU- 10 4.167% * 0.0916% (0.24 0.02 0.02) = 0.092% QB ALA 103 - HN GLU- 10 4.167% * 0.0916% (0.24 0.02 0.02) = 0.092% QB ALA 103 - HN GLU- 18 4.167% * 0.0843% (0.22 0.02 0.02) = 0.084% QB ALA 91 - HN GLU- 18 4.167% * 0.0843% (0.22 0.02 0.02) = 0.084% QB ALA 11 - HN GLU- 107 4.167% * 0.0678% (0.18 0.02 0.02) = 0.068% HB2 LEU 17 - HN GLU- 107 4.167% * 0.0656% (0.17 0.02 0.02) = 0.066% HG3 LYS+ 20 - HN GLU- 107 4.167% * 0.0519% (0.14 0.02 0.02) = 0.052% HG13 ILE 19 - HN GLU- 107 4.167% * 0.0331% (0.09 0.02 0.02) = 0.033% HG3 ARG+ 22 - HN GLU- 107 4.167% * 0.0305% (0.08 0.02 0.02) = 0.030% QB ALA 103 - HN GLU- 107 4.167% * 0.0189% (0.05 0.02 0.02) = 0.019% QB ALA 91 - HN GLU- 107 4.167% * 0.0189% (0.05 0.02 0.02) = 0.019% Peak 206 (0.70, 8.49, 124.44 ppm): 39 chemical-shift based assignments, quality = 0.516, support = 1.12, residual support = 0.544: QD1 ILE 19 - HN GLU- 18 2.564% * 31.6673% (0.55 1.64 0.90) = 31.667% kept HG12 ILE 19 - HN GLU- 18 2.564% * 24.1173% (0.45 1.51 0.90) = 24.117% kept * HB2 LEU 9 - HN GLU- 10 2.564% * 21.7790% (0.87 0.71 0.16) = 21.779% kept QG2 VAL 94 - HN GLU- 18 2.564% * 6.1123% (0.49 0.36 0.02) = 6.112% kept QD2 LEU 9 - HN GLU- 10 2.564% * 5.0187% (0.13 1.06 0.16) = 5.019% kept HG2 LYS+ 120 - HN GLU- 18 2.564% * 1.9772% (0.20 0.28 0.02) = 1.977% kept QG2 VAL 94 - HN GLU- 107 2.564% * 1.5212% (0.11 0.40 0.02) = 1.521% kept HG2 PRO 59 - HN GLU- 10 2.564% * 0.6122% (0.87 0.02 0.02) = 0.612% HG LEU 67 - HN GLU- 10 2.564% * 0.6108% (0.87 0.02 0.02) = 0.611% HG2 PRO 59 - HN GLU- 18 2.564% * 0.5637% (0.80 0.02 0.02) = 0.564% HB2 LEU 9 - HN GLU- 18 2.564% * 0.5637% (0.80 0.02 0.02) = 0.564% HG LEU 67 - HN GLU- 18 2.564% * 0.5624% (0.80 0.02 0.02) = 0.562% QG2 ILE 101 - HN GLU- 10 2.564% * 0.5310% (0.76 0.02 0.02) = 0.531% QG2 ILE 101 - HN GLU- 18 2.564% * 0.4889% (0.70 0.02 0.02) = 0.489% QG2 ILE 48 - HN GLU- 10 2.564% * 0.4679% (0.67 0.02 0.02) = 0.468% QG2 ILE 48 - HN GLU- 18 2.564% * 0.4308% (0.61 0.02 0.02) = 0.431% QD1 ILE 19 - HN GLU- 10 2.564% * 0.4205% (0.60 0.02 0.02) = 0.421% QG2 VAL 94 - HN GLU- 10 2.564% * 0.3713% (0.53 0.02 0.02) = 0.371% HG12 ILE 19 - HN GLU- 10 2.564% * 0.3466% (0.49 0.02 0.02) = 0.347% QG2 VAL 40 - HN GLU- 10 2.564% * 0.1890% (0.27 0.02 0.02) = 0.189% QG2 VAL 40 - HN GLU- 18 2.564% * 0.1740% (0.25 0.02 0.02) = 0.174% HG2 LYS+ 120 - HN GLU- 10 2.564% * 0.1527% (0.22 0.02 0.02) = 0.153% HG2 PRO 59 - HN GLU- 107 2.564% * 0.1263% (0.18 0.02 0.02) = 0.126% HB2 LEU 9 - HN GLU- 107 2.564% * 0.1263% (0.18 0.02 0.02) = 0.126% HG LEU 67 - HN GLU- 107 2.564% * 0.1260% (0.18 0.02 0.02) = 0.126% QG2 ILE 101 - HN GLU- 107 2.564% * 0.1095% (0.16 0.02 0.02) = 0.110% QG2 ILE 48 - HN GLU- 107 2.564% * 0.0965% (0.14 0.02 0.02) = 0.097% QG1 VAL 62 - HN GLU- 10 2.564% * 0.0945% (0.13 0.02 0.02) = 0.094% QD1 ILE 68 - HN GLU- 10 2.564% * 0.0945% (0.13 0.02 0.02) = 0.094% QG1 VAL 62 - HN GLU- 18 2.564% * 0.0870% (0.12 0.02 0.02) = 0.087% QD1 ILE 68 - HN GLU- 18 2.564% * 0.0870% (0.12 0.02 0.02) = 0.087% QD2 LEU 9 - HN GLU- 18 2.564% * 0.0870% (0.12 0.02 0.02) = 0.087% QD1 ILE 19 - HN GLU- 107 2.564% * 0.0867% (0.12 0.02 0.02) = 0.087% HG12 ILE 19 - HN GLU- 107 2.564% * 0.0715% (0.10 0.02 0.02) = 0.071% QG2 VAL 40 - HN GLU- 107 2.564% * 0.0390% (0.06 0.02 0.02) = 0.039% HG2 LYS+ 120 - HN GLU- 107 2.564% * 0.0315% (0.04 0.02 0.02) = 0.031% QG1 VAL 62 - HN GLU- 107 2.564% * 0.0195% (0.03 0.02 0.02) = 0.019% QD2 LEU 9 - HN GLU- 107 2.564% * 0.0195% (0.03 0.02 0.02) = 0.019% QD1 ILE 68 - HN GLU- 107 2.564% * 0.0195% (0.03 0.02 0.02) = 0.019% Peak 207 (4.69, 8.97, 124.53 ppm): 16 chemical-shift based assignments, quality = 0.968, support = 3.33, residual support = 24.3: * O HA GLN 16 - HN LEU 17 6.250% * 96.3535% (1.00 10.0 3.34 22.84) = 96.354% kept HD3 PRO 52 - HN LEU 17 6.250% * 3.1197% (0.18 1.0 3.57 73.75) = 3.120% kept HD3 PRO 52 - HN THR 96 6.250% * 0.1826% (0.02 1.0 1.77 1.62) = 0.183% HA THR 61 - HN LEU 17 6.250% * 0.0955% (0.99 1.0 0.02 0.02) = 0.096% HA ASN 119 - HN LEU 17 6.250% * 0.0930% (0.96 1.0 0.02 0.02) = 0.093% HA TYR 83 - HN LEU 17 6.250% * 0.0584% (0.61 1.0 0.02 0.02) = 0.058% HA2 GLY 30 - HN LEU 17 6.250% * 0.0191% (0.20 1.0 0.02 0.02) = 0.019% HA ASP- 36 - HN LEU 17 6.250% * 0.0169% (0.17 1.0 0.02 0.02) = 0.017% HA LYS+ 120 - HN LEU 17 6.250% * 0.0149% (0.15 1.0 0.02 0.02) = 0.015% HA GLN 16 - HN THR 96 6.250% * 0.0114% (0.12 1.0 0.02 0.02) = 0.011% HA THR 61 - HN THR 96 6.250% * 0.0113% (0.12 1.0 0.02 0.02) = 0.011% HA ASN 119 - HN THR 96 6.250% * 0.0110% (0.11 1.0 0.02 0.02) = 0.011% HA TYR 83 - HN THR 96 6.250% * 0.0069% (0.07 1.0 0.02 0.02) = 0.007% HA2 GLY 30 - HN THR 96 6.250% * 0.0022% (0.02 1.0 0.02 0.02) = 0.002% HA ASP- 36 - HN THR 96 6.250% * 0.0020% (0.02 1.0 0.02 0.02) = 0.002% HA LYS+ 120 - HN THR 96 6.250% * 0.0018% (0.02 1.0 0.02 0.02) = 0.002% Peak 208 (1.72, 8.97, 124.53 ppm): 8 chemical-shift based assignments, quality = 0.859, support = 3.22, residual support = 26.4: * HB2 GLN 16 - HN LEU 17 12.500% * 71.0555% (1.00 3.73 22.84) = 71.055% kept HD3 PRO 52 - HN LEU 17 12.500% * 13.7520% (0.20 3.57 73.75) = 13.752% kept HB ILE 48 - HN LEU 17 12.500% * 11.3747% (0.94 0.63 0.02) = 11.375% kept HB3 GLU- 50 - HN LEU 17 12.500% * 2.7623% (0.53 0.28 0.17) = 2.762% kept HD3 PRO 52 - HN THR 96 12.500% * 0.8050% (0.02 1.77 1.62) = 0.805% HB2 GLN 16 - HN THR 96 12.500% * 0.1845% (0.12 0.08 0.02) = 0.184% HB ILE 48 - HN THR 96 12.500% * 0.0425% (0.11 0.02 0.02) = 0.042% HB3 GLU- 50 - HN THR 96 12.500% * 0.0236% (0.06 0.02 0.02) = 0.024% Peak 209 (8.96, 8.97, 124.53 ppm): 2 diagonal assignments: * HN LEU 17 - HN LEU 17 (0.94) kept HN THR 96 - HN THR 96 (0.06) kept Peak 210 (4.55, 8.97, 124.53 ppm): 14 chemical-shift based assignments, quality = 0.955, support = 3.97, residual support = 46.4: * O HA LEU 17 - HN LEU 17 7.143% * 94.5767% (1.00 10.0 4.04 45.79) = 94.577% kept HD3 PRO 52 - HN LEU 17 7.143% * 4.1504% (0.25 1.0 3.57 73.75) = 4.150% kept HA VAL 73 - HN LEU 17 7.143% * 0.6988% (0.20 1.0 0.72 0.11) = 0.699% HD3 PRO 52 - HN THR 96 7.143% * 0.2430% (0.03 1.0 1.77 1.62) = 0.243% HA THR 79 - HN LEU 17 7.143% * 0.0944% (1.00 1.0 0.02 0.02) = 0.094% HA GLU- 10 - HN LEU 17 7.143% * 0.0820% (0.87 1.0 0.02 0.02) = 0.082% HA VAL 73 - HN THR 96 7.143% * 0.0427% (0.02 1.0 0.37 0.02) = 0.043% HA LYS+ 78 - HN LEU 17 7.143% * 0.0424% (0.45 1.0 0.02 0.02) = 0.042% HA LYS+ 72 - HN LEU 17 7.143% * 0.0292% (0.31 1.0 0.02 0.02) = 0.029% HA LEU 17 - HN THR 96 7.143% * 0.0111% (0.12 1.0 0.02 0.02) = 0.011% HA THR 79 - HN THR 96 7.143% * 0.0111% (0.12 1.0 0.02 0.02) = 0.011% HA GLU- 10 - HN THR 96 7.143% * 0.0097% (0.10 1.0 0.02 0.02) = 0.010% HA LYS+ 78 - HN THR 96 7.143% * 0.0050% (0.05 1.0 0.02 0.02) = 0.005% HA LYS+ 72 - HN THR 96 7.143% * 0.0034% (0.04 1.0 0.02 0.02) = 0.003% Peak 211 (1.89, 8.97, 124.53 ppm): 20 chemical-shift based assignments, quality = 0.797, support = 3.26, residual support = 33.5: * HB3 GLN 16 - HN LEU 17 5.000% * 73.2054% (1.00 3.31 22.84) = 73.205% kept HD3 PRO 52 - HN LEU 17 5.000% * 22.6895% (0.29 3.57 73.75) = 22.690% kept HD3 PRO 52 - HN THR 96 5.000% * 1.3283% (0.03 1.77 1.62) = 1.328% kept HB2 GLU- 10 - HN LEU 17 5.000% * 0.4263% (0.96 0.02 0.02) = 0.426% HB3 CYS 123 - HN LEU 17 5.000% * 0.3690% (0.83 0.02 0.02) = 0.369% HG3 LYS+ 120 - HN LEU 17 5.000% * 0.3690% (0.83 0.02 0.02) = 0.369% HB3 ARG+ 84 - HN LEU 17 5.000% * 0.3376% (0.76 0.02 0.02) = 0.338% HB3 MET 118 - HN LEU 17 5.000% * 0.2679% (0.61 0.02 0.02) = 0.268% HB2 GLU- 10 - HN THR 96 5.000% * 0.2490% (0.11 0.10 0.02) = 0.249% HB3 GLU- 54 - HN LEU 17 5.000% * 0.1981% (0.45 0.02 0.02) = 0.198% HB3 GLN 102 - HN LEU 17 5.000% * 0.1816% (0.41 0.02 0.02) = 0.182% HD3 LYS+ 63 - HN LEU 17 5.000% * 0.1102% (0.25 0.02 0.02) = 0.110% HB3 GLN 16 - HN THR 96 5.000% * 0.0521% (0.12 0.02 0.02) = 0.052% HB3 CYS 123 - HN THR 96 5.000% * 0.0435% (0.10 0.02 0.02) = 0.043% HG3 LYS+ 120 - HN THR 96 5.000% * 0.0435% (0.10 0.02 0.02) = 0.043% HB3 ARG+ 84 - HN THR 96 5.000% * 0.0398% (0.09 0.02 0.02) = 0.040% HB3 MET 118 - HN THR 96 5.000% * 0.0316% (0.07 0.02 0.02) = 0.032% HB3 GLU- 54 - HN THR 96 5.000% * 0.0233% (0.05 0.02 0.02) = 0.023% HB3 GLN 102 - HN THR 96 5.000% * 0.0214% (0.05 0.02 0.02) = 0.021% HD3 LYS+ 63 - HN THR 96 5.000% * 0.0130% (0.03 0.02 0.02) = 0.013% Peak 212 (1.34, 8.97, 124.53 ppm): 16 chemical-shift based assignments, quality = 0.957, support = 4.54, residual support = 42.0: * O HB2 LEU 17 - HN LEU 17 6.250% * 91.6429% (1.00 10.0 4.85 45.79) = 91.643% kept HG LEU 74 - HN LEU 17 6.250% * 4.2907% (0.59 1.0 1.59 1.53) = 4.291% kept HG13 ILE 19 - HN LEU 17 6.250% * 2.5638% (0.65 1.0 0.86 0.63) = 2.564% kept HG3 LYS+ 20 - HN LEU 17 6.250% * 0.9993% (0.90 1.0 0.24 0.02) = 0.999% HG LEU 74 - HN THR 96 6.250% * 0.2568% (0.07 1.0 0.81 0.28) = 0.257% QB ALA 11 - HN LEU 17 6.250% * 0.0867% (0.94 1.0 0.02 0.02) = 0.087% HG3 ARG+ 22 - HN LEU 17 6.250% * 0.0556% (0.61 1.0 0.02 0.02) = 0.056% QB ALA 91 - HN LEU 17 6.250% * 0.0377% (0.41 1.0 0.02 0.11) = 0.038% QB ALA 103 - HN LEU 17 6.250% * 0.0160% (0.17 1.0 0.02 0.02) = 0.016% HB2 LEU 17 - HN THR 96 6.250% * 0.0108% (0.12 1.0 0.02 0.02) = 0.011% QB ALA 11 - HN THR 96 6.250% * 0.0102% (0.11 1.0 0.02 0.02) = 0.010% HG3 LYS+ 20 - HN THR 96 6.250% * 0.0097% (0.11 1.0 0.02 0.02) = 0.010% HG13 ILE 19 - HN THR 96 6.250% * 0.0070% (0.08 1.0 0.02 4.60) = 0.007% HG3 ARG+ 22 - HN THR 96 6.250% * 0.0066% (0.07 1.0 0.02 0.02) = 0.007% QB ALA 91 - HN THR 96 6.250% * 0.0044% (0.05 1.0 0.02 0.02) = 0.004% QB ALA 103 - HN THR 96 6.250% * 0.0019% (0.02 1.0 0.02 0.02) = 0.002% Peak 213 (0.90, 8.97, 124.53 ppm): 34 chemical-shift based assignments, quality = 0.74, support = 0.727, residual support = 0.362: HG LEU 74 - HN LEU 17 2.941% * 20.6307% (0.55 1.59 1.53) = 20.631% kept QG1 VAL 47 - HN LEU 17 2.941% * 13.6970% (0.98 0.60 0.12) = 13.697% kept QG2 VAL 47 - HN LEU 17 2.941% * 13.3536% (0.53 1.08 0.12) = 13.354% kept QG1 VAL 80 - HN LEU 17 2.941% * 9.0724% (0.87 0.45 0.02) = 9.072% kept QD1 LEU 67 - HN LEU 17 2.941% * 8.9246% (0.94 0.40 0.02) = 8.925% kept HG2 LYS+ 78 - HN LEU 17 2.941% * 8.2757% (0.90 0.39 0.02) = 8.276% kept HG13 ILE 68 - HN LEU 17 2.941% * 6.7636% (0.90 0.32 0.02) = 6.764% kept QG2 VAL 105 - HN LEU 17 2.941% * 5.4184% (0.99 0.23 0.02) = 5.418% kept QG2 VAL 87 - HN LEU 17 2.941% * 3.8440% (0.92 0.18 0.02) = 3.844% kept QG1 VAL 122 - HN LEU 17 2.941% * 1.9859% (0.73 0.12 0.02) = 1.986% kept QG1 VAL 40 - HN LEU 17 2.941% * 1.9028% (0.49 0.17 0.02) = 1.903% kept QD1 ILE 100 - HN LEU 17 2.941% * 1.6211% (0.56 0.12 0.02) = 1.621% kept HG LEU 74 - HN THR 96 2.941% * 1.2349% (0.07 0.81 0.28) = 1.235% kept QD1 LEU 67 - HN THR 96 2.941% * 1.1031% (0.11 0.42 0.02) = 1.103% kept QG2 VAL 122 - HN LEU 17 2.941% * 0.4423% (0.25 0.08 0.02) = 0.442% QG2 VAL 125 - HN LEU 17 2.941% * 0.2463% (0.53 0.02 0.02) = 0.246% QG2 VAL 105 - HN THR 96 2.941% * 0.2420% (0.12 0.09 0.02) = 0.242% QG2 VAL 87 - HN THR 96 2.941% * 0.2148% (0.11 0.08 0.02) = 0.215% HG13 ILE 68 - HN THR 96 2.941% * 0.1875% (0.11 0.08 0.02) = 0.188% QG2 VAL 73 - HN LEU 17 2.941% * 0.1597% (0.34 0.02 0.11) = 0.160% HD3 LYS+ 120 - HN LEU 17 2.941% * 0.1597% (0.34 0.02 0.02) = 0.160% QG2 VAL 99 - HN LEU 17 2.941% * 0.1445% (0.31 0.02 0.02) = 0.144% QG1 VAL 47 - HN THR 96 2.941% * 0.0541% (0.12 0.02 0.02) = 0.054% HG2 LYS+ 78 - HN THR 96 2.941% * 0.0495% (0.11 0.02 0.02) = 0.049% QG1 VAL 80 - HN THR 96 2.941% * 0.0478% (0.10 0.02 0.02) = 0.048% QG1 VAL 122 - HN THR 96 2.941% * 0.0401% (0.09 0.02 0.02) = 0.040% QD1 ILE 100 - HN THR 96 2.941% * 0.0308% (0.07 0.02 0.02) = 0.031% QG2 VAL 125 - HN THR 96 2.941% * 0.0290% (0.06 0.02 0.02) = 0.029% QG2 VAL 47 - HN THR 96 2.941% * 0.0290% (0.06 0.02 0.02) = 0.029% QG1 VAL 40 - HN THR 96 2.941% * 0.0269% (0.06 0.02 0.02) = 0.027% QG2 VAL 73 - HN THR 96 2.941% * 0.0188% (0.04 0.02 0.02) = 0.019% HD3 LYS+ 120 - HN THR 96 2.941% * 0.0188% (0.04 0.02 0.02) = 0.019% QG2 VAL 99 - HN THR 96 2.941% * 0.0170% (0.04 0.02 0.02) = 0.017% QG2 VAL 122 - HN THR 96 2.941% * 0.0138% (0.03 0.02 0.02) = 0.014% Peak 214 (1.60, 8.97, 124.53 ppm): 26 chemical-shift based assignments, quality = 0.947, support = 4.0, residual support = 42.0: * O HB3 LEU 17 - HN LEU 17 3.846% * 87.6328% (1.00 10.0 4.34 45.79) = 87.633% kept HD3 LYS+ 32 - HN LEU 17 3.846% * 5.0072% (0.98 1.0 1.17 0.42) = 5.007% kept HB3 LYS+ 32 - HN LEU 17 3.846% * 3.2623% (0.57 1.0 1.32 0.42) = 3.262% kept HD3 PRO 52 - HN LEU 17 3.846% * 2.4474% (0.16 1.0 3.57 73.75) = 2.447% kept HB2 PRO 31 - HN LEU 17 3.846% * 0.5468% (0.20 1.0 0.63 0.02) = 0.547% HG3 LYS+ 110 - HN LEU 17 3.846% * 0.3315% (0.96 1.0 0.08 0.02) = 0.331% HG2 LYS+ 110 - HN LEU 17 3.846% * 0.3233% (0.94 1.0 0.08 0.02) = 0.323% HD3 PRO 52 - HN THR 96 3.846% * 0.1433% (0.02 1.0 1.77 1.62) = 0.143% HG3 LYS+ 78 - HN LEU 17 3.846% * 0.0567% (0.65 1.0 0.02 0.02) = 0.057% HB2 LEU 67 - HN THR 96 3.846% * 0.0422% (0.04 1.0 0.24 0.02) = 0.042% HB ILE 100 - HN LEU 17 3.846% * 0.0329% (0.37 1.0 0.02 0.02) = 0.033% HG12 ILE 101 - HN LEU 17 3.846% * 0.0299% (0.34 1.0 0.02 0.02) = 0.030% HB2 LEU 67 - HN LEU 17 3.846% * 0.0299% (0.34 1.0 0.02 0.02) = 0.030% HG LEU 23 - HN LEU 17 3.846% * 0.0244% (0.28 1.0 0.02 0.16) = 0.024% HD2 LYS+ 120 - HN LEU 17 3.846% * 0.0219% (0.25 1.0 0.02 0.02) = 0.022% HB3 LEU 17 - HN THR 96 3.846% * 0.0103% (0.12 1.0 0.02 0.02) = 0.010% HD3 LYS+ 32 - HN THR 96 3.846% * 0.0101% (0.12 1.0 0.02 0.02) = 0.010% HG3 LYS+ 110 - HN THR 96 3.846% * 0.0100% (0.11 1.0 0.02 0.02) = 0.010% HG2 LYS+ 110 - HN THR 96 3.846% * 0.0098% (0.11 1.0 0.02 0.02) = 0.010% HG3 LYS+ 78 - HN THR 96 3.846% * 0.0067% (0.08 1.0 0.02 0.02) = 0.007% HB3 LYS+ 32 - HN THR 96 3.846% * 0.0058% (0.07 1.0 0.02 0.02) = 0.006% HB ILE 100 - HN THR 96 3.846% * 0.0039% (0.04 1.0 0.02 0.02) = 0.004% HG12 ILE 101 - HN THR 96 3.846% * 0.0035% (0.04 1.0 0.02 0.02) = 0.004% HG LEU 23 - HN THR 96 3.846% * 0.0029% (0.03 1.0 0.02 0.02) = 0.003% HD2 LYS+ 120 - HN THR 96 3.846% * 0.0026% (0.03 1.0 0.02 0.02) = 0.003% HB2 PRO 31 - HN THR 96 3.846% * 0.0020% (0.02 1.0 0.02 0.02) = 0.002% Peak 215 (0.93, 8.58, 124.50 ppm): 18 chemical-shift based assignments, quality = 0.763, support = 2.2, residual support = 8.43: * QG2 VAL 73 - HN VAL 73 5.556% * 57.3046% (0.83 3.10 10.74) = 57.305% kept HG LEU 74 - HN VAL 73 5.556% * 23.1828% (0.64 1.63 9.64) = 23.183% kept QD1 LEU 17 - HN VAL 73 5.556% * 7.3138% (0.94 0.35 0.11) = 7.314% kept QG2 ILE 29 - HN VAL 73 5.556% * 3.5922% (0.52 0.31 0.02) = 3.592% kept HG12 ILE 29 - HN VAL 73 5.556% * 3.3423% (0.64 0.23 0.02) = 3.342% kept QG1 VAL 105 - HN VAL 73 5.556% * 3.1334% (0.92 0.15 1.06) = 3.133% kept QG2 VAL 99 - HN VAL 73 5.556% * 0.3842% (0.86 0.02 0.02) = 0.384% HD3 LYS+ 120 - HN VAL 73 5.556% * 0.3700% (0.83 0.02 0.02) = 0.370% QG2 VAL 62 - HN VAL 73 5.556% * 0.2687% (0.60 0.02 0.02) = 0.269% HG12 ILE 68 - HN VAL 73 5.556% * 0.2330% (0.52 0.02 0.64) = 0.233% HG3 LYS+ 63 - HN VAL 73 5.556% * 0.1821% (0.41 0.02 0.02) = 0.182% HG2 LYS+ 78 - HN VAL 73 5.556% * 0.1232% (0.28 0.02 0.02) = 0.123% HG13 ILE 68 - HN VAL 73 5.556% * 0.1232% (0.28 0.02 0.64) = 0.123% QG2 VAL 87 - HN VAL 73 5.556% * 0.1104% (0.25 0.02 0.02) = 0.110% QD1 LEU 67 - HN VAL 73 5.556% * 0.0986% (0.22 0.02 0.02) = 0.099% QD1 ILE 100 - HN VAL 73 5.556% * 0.0916% (0.21 0.02 0.02) = 0.092% QG1 VAL 47 - HN VAL 73 5.556% * 0.0776% (0.17 0.02 0.02) = 0.078% QG2 VAL 105 - HN VAL 73 5.556% * 0.0683% (0.15 0.02 1.06) = 0.068% Peak 216 (4.57, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.969, support = 2.04, residual support = 5.77: O HA LYS+ 72 - HN VAL 73 16.667% * 96.6142% (1.00 10.0 2.02 5.60) = 96.614% kept HD3 PRO 52 - HN VAL 73 16.667% * 3.2135% (0.23 1.0 2.84 10.98) = 3.213% kept HA LEU 9 - HN VAL 73 16.667% * 0.0625% (0.64 1.0 0.02 0.02) = 0.063% HA ASP- 25 - HN VAL 73 16.667% * 0.0470% (0.48 1.0 0.02 0.02) = 0.047% HA THR 79 - HN VAL 73 16.667% * 0.0330% (0.34 1.0 0.02 0.02) = 0.033% HA LEU 17 - HN VAL 73 16.667% * 0.0298% (0.31 1.0 0.02 0.11) = 0.030% Reference assignment not found: HA VAL 73 - HN VAL 73 Peak 217 (8.57, 8.58, 124.50 ppm): 1 diagonal assignment: * HN VAL 73 - HN VAL 73 (0.76) kept Peak 218 (1.95, 8.58, 124.50 ppm): 15 chemical-shift based assignments, quality = 0.544, support = 1.57, residual support = 5.48: HD3 PRO 52 - HN VAL 73 6.667% * 48.1765% (0.32 2.84 10.98) = 48.177% kept HG3 PRO 31 - HN VAL 73 6.667% * 28.1171% (0.99 0.54 0.47) = 28.117% kept HB2 GLU- 75 - HN VAL 73 6.667% * 7.8393% (0.94 0.16 0.02) = 7.839% kept HG3 PRO 104 - HN VAL 73 6.667% * 5.4000% (0.20 0.52 0.96) = 5.400% kept HB ILE 29 - HN VAL 73 6.667% * 3.9579% (0.45 0.17 0.02) = 3.958% kept HB3 LYS+ 55 - HN VAL 73 6.667% * 1.0576% (1.00 0.02 0.02) = 1.058% kept HG2 PRO 112 - HN VAL 73 6.667% * 0.8469% (0.80 0.02 0.02) = 0.847% HG3 PRO 116 - HN VAL 73 6.667% * 0.8469% (0.80 0.02 0.02) = 0.847% HB VAL 13 - HN VAL 73 6.667% * 0.8082% (0.76 0.02 0.02) = 0.808% HB2 PRO 116 - HN VAL 73 6.667% * 0.7680% (0.72 0.02 0.02) = 0.768% HB VAL 122 - HN VAL 73 6.667% * 0.7265% (0.68 0.02 0.02) = 0.726% HB3 GLU- 109 - HN VAL 73 6.667% * 0.6842% (0.64 0.02 0.02) = 0.684% HB3 PRO 35 - HN VAL 73 6.667% * 0.3264% (0.31 0.02 0.02) = 0.326% HB2 LEU 23 - HN VAL 73 6.667% * 0.2355% (0.22 0.02 0.02) = 0.235% HB3 GLU- 56 - HN VAL 73 6.667% * 0.2093% (0.20 0.02 0.02) = 0.209% Peak 219 (1.82, 8.58, 124.50 ppm): 18 chemical-shift based assignments, quality = 0.936, support = 2.71, residual support = 10.2: * O HB VAL 73 - HN VAL 73 5.556% * 85.9916% (1.00 10.0 2.76 10.74) = 85.992% kept HD3 LYS+ 72 - HN VAL 73 5.556% * 7.9595% (0.86 1.0 2.13 5.60) = 7.960% kept HD3 PRO 52 - HN VAL 73 5.556% * 3.0864% (0.25 1.0 2.84 10.98) = 3.086% kept HB3 LYS+ 72 - HN VAL 73 5.556% * 2.4416% (0.17 1.0 3.24 5.60) = 2.442% kept HD3 LYS+ 117 - HN VAL 73 5.556% * 0.0843% (0.98 1.0 0.02 0.02) = 0.084% HB2 PRO 59 - HN VAL 73 5.556% * 0.0718% (0.83 1.0 0.02 0.02) = 0.072% HB2 GLU- 109 - HN VAL 73 5.556% * 0.0657% (0.76 1.0 0.02 0.02) = 0.066% HG3 PRO 112 - HN VAL 73 5.556% * 0.0556% (0.64 1.0 0.02 0.02) = 0.056% HB3 PRO 59 - HN VAL 73 5.556% * 0.0556% (0.64 1.0 0.02 0.02) = 0.056% HB2 LYS+ 66 - HN VAL 73 5.556% * 0.0419% (0.48 1.0 0.02 0.21) = 0.042% HB3 LYS+ 111 - HN VAL 73 5.556% * 0.0265% (0.31 1.0 0.02 0.02) = 0.027% HB3 LYS+ 44 - HN VAL 73 5.556% * 0.0265% (0.31 1.0 0.02 0.02) = 0.027% HB3 LYS+ 117 - HN VAL 73 5.556% * 0.0191% (0.22 1.0 0.02 0.02) = 0.019% HB3 LYS+ 108 - HN VAL 73 5.556% * 0.0170% (0.20 1.0 0.02 0.43) = 0.017% HB2 LYS+ 117 - HN VAL 73 5.556% * 0.0151% (0.17 1.0 0.02 0.02) = 0.015% HB3 LYS+ 113 - HN VAL 73 5.556% * 0.0151% (0.17 1.0 0.02 0.02) = 0.015% HB2 PRO 104 - HN VAL 73 5.556% * 0.0133% (0.15 1.0 0.02 0.96) = 0.013% HB3 HIS+ 7 - HN VAL 73 5.556% * 0.0133% (0.15 1.0 0.02 0.02) = 0.013% Peak 220 (4.17, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 2.86, residual support = 10.6: O HA VAL 73 - HN VAL 73 16.667% * 68.9016% (0.16 10.0 2.93 10.74) = 68.902% kept HD3 PRO 52 - HN VAL 73 16.667% * 29.3750% (0.47 1.0 2.84 10.98) = 29.375% kept HA ASP- 82 - HN VAL 73 16.667% * 1.0974% (0.20 1.0 0.25 0.02) = 1.097% kept HA MET 126 - HN VAL 73 16.667% * 0.2992% (0.68 1.0 0.02 0.02) = 0.299% HA GLU- 64 - HN VAL 73 16.667% * 0.1791% (0.41 1.0 0.02 0.02) = 0.179% HA LYS+ 44 - HN VAL 73 16.667% * 0.1477% (0.34 1.0 0.02 0.02) = 0.148% Peak 221 (1.53, 8.58, 124.50 ppm): 11 chemical-shift based assignments, quality = 0.447, support = 2.39, residual support = 5.79: HG3 LYS+ 72 - HN VAL 73 9.091% * 38.1760% (0.52 2.54 5.60) = 38.176% kept * HB2 LYS+ 72 - HN VAL 73 9.091% * 36.9530% (0.41 3.15 5.60) = 36.953% kept QG2 VAL 80 - HN VAL 73 9.091% * 7.6789% (0.92 0.29 0.15) = 7.679% kept HG LEU 74 - HN VAL 73 9.091% * 7.6393% (0.16 1.63 9.64) = 7.639% kept HG3 PRO 52 - HN VAL 73 9.091% * 7.6083% (0.17 1.52 10.98) = 7.608% kept HG LEU 9 - HN VAL 73 9.091% * 0.5703% (0.99 0.02 0.02) = 0.570% HG LEU 43 - HN VAL 73 9.091% * 0.4774% (0.83 0.02 0.02) = 0.477% HB3 LEU 23 - HN VAL 73 9.091% * 0.3466% (0.60 0.02 0.02) = 0.347% HD3 LYS+ 108 - HN VAL 73 9.091% * 0.2782% (0.48 0.02 0.43) = 0.278% QG2 THR 24 - HN VAL 73 9.091% * 0.1589% (0.28 0.02 0.02) = 0.159% HG13 ILE 29 - HN VAL 73 9.091% * 0.1131% (0.20 0.02 0.02) = 0.113% Peak 222 (4.72, 8.58, 124.50 ppm): 5 chemical-shift based assignments, quality = 0.736, support = 1.46, residual support = 3.5: HA PRO 31 - HN VAL 73 20.000% * 61.1935% (0.99 1.01 0.47) = 61.193% kept HD3 PRO 52 - HN VAL 73 20.000% * 29.2252% (0.17 2.84 10.98) = 29.225% kept HA2 GLY 30 - HN VAL 73 20.000% * 8.8213% (0.94 0.15 0.02) = 8.821% kept HA HIS+ 7 - HN VAL 73 20.000% * 0.5947% (0.48 0.02 0.02) = 0.595% HA MET 118 - HN VAL 73 20.000% * 0.1654% (0.13 0.02 0.02) = 0.165% Peak 223 (5.99, 8.10, 124.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 224 (10.17, 8.10, 124.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: 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): 9 chemical-shift based assignments, quality = 0.965, support = 2.41, residual support = 6.97: * O HA LYS+ 55 - HN GLU- 56 11.111% * 98.1308% (0.98 10.0 2.43 7.07) = 98.131% kept HD3 PRO 52 - HN GLU- 56 11.111% * 1.5070% (0.26 1.0 1.14 2.16) = 1.507% kept HB THR 46 - HN GLU- 56 11.111% * 0.0981% (0.98 1.0 0.02 0.02) = 0.098% HA SER 77 - HN GLU- 56 11.111% * 0.0688% (0.69 1.0 0.02 0.02) = 0.069% HA CYS 123 - HN GLU- 56 11.111% * 0.0567% (0.57 1.0 0.02 0.02) = 0.057% HA LYS+ 78 - HN GLU- 56 11.111% * 0.0487% (0.49 1.0 0.02 0.02) = 0.049% HA ASN 76 - HN GLU- 56 11.111% * 0.0376% (0.37 1.0 0.02 0.02) = 0.038% HA VAL 73 - HN GLU- 56 11.111% * 0.0369% (0.37 1.0 0.02 0.02) = 0.037% HA GLU- 10 - HN GLU- 56 11.111% * 0.0154% (0.15 1.0 0.02 0.02) = 0.015% Peak 227 (1.96, 8.74, 124.39 ppm): 12 chemical-shift based assignments, quality = 0.543, support = 2.79, residual support = 5.77: * HB3 LYS+ 55 - HN GLU- 56 8.333% * 77.3373% (0.61 3.40 7.07) = 77.337% kept HD3 PRO 52 - HN GLU- 56 8.333% * 14.0827% (0.33 1.14 2.16) = 14.083% kept HG3 PRO 104 - HN GLU- 56 8.333% * 2.9067% (0.73 0.11 0.02) = 2.907% kept HB2 GLU- 75 - HN GLU- 56 8.333% * 1.7048% (0.41 0.11 0.02) = 1.705% kept HB3 GLU- 109 - HN GLU- 56 8.333% * 0.7494% (1.00 0.02 0.02) = 0.749% HB VAL 122 - HN GLU- 56 8.333% * 0.7445% (0.99 0.02 0.02) = 0.744% HB VAL 13 - HN GLU- 56 8.333% * 0.7249% (0.96 0.02 0.02) = 0.725% HG3 PRO 116 - HN GLU- 56 8.333% * 0.7105% (0.94 0.02 0.02) = 0.711% HG3 PRO 31 - HN GLU- 56 8.333% * 0.5159% (0.69 0.02 0.02) = 0.516% HG2 PRO 112 - HN GLU- 56 8.333% * 0.1873% (0.25 0.02 0.02) = 0.187% HB2 LYS+ 108 - HN GLU- 56 8.333% * 0.1873% (0.25 0.02 0.02) = 0.187% HB2 PRO 116 - HN GLU- 56 8.333% * 0.1486% (0.20 0.02 0.02) = 0.149% Peak 228 (2.32, 8.74, 124.39 ppm): 9 chemical-shift based assignments, quality = 0.547, support = 0.832, residual support = 1.4: HD3 PRO 52 - HN GLU- 56 11.111% * 61.2286% (0.58 1.14 2.16) = 61.229% kept HA1 GLY 58 - HN GLU- 56 11.111% * 24.4850% (0.56 0.47 0.31) = 24.485% kept HB2 PRO 86 - HN GLU- 56 11.111% * 5.4161% (0.20 0.29 0.02) = 5.416% kept HG3 GLU- 64 - HN GLU- 56 11.111% * 3.9205% (0.45 0.09 0.02) = 3.921% kept HB2 TYR 83 - HN GLU- 56 11.111% * 1.7187% (0.92 0.02 0.02) = 1.719% kept HB3 PRO 86 - HN GLU- 56 11.111% * 1.5552% (0.83 0.02 0.02) = 1.555% kept HB2 HIS+ 3 - HN GLU- 56 11.111% * 0.9063% (0.49 0.02 0.02) = 0.906% HG3 GLU- 50 - HN GLU- 56 11.111% * 0.5177% (0.28 0.02 0.02) = 0.518% HB2 CYS 121 - HN GLU- 56 11.111% * 0.2520% (0.14 0.02 0.02) = 0.252% Peak 229 (2.11, 8.74, 124.39 ppm): 13 chemical-shift based assignments, quality = 0.839, support = 1.59, residual support = 2.27: * HG3 GLU- 56 - HN GLU- 56 7.692% * 69.8873% (1.00 1.97 2.69) = 69.887% kept HD3 PRO 52 - HN GLU- 56 7.692% * 17.2092% (0.43 1.14 2.16) = 17.209% kept HA1 GLY 58 - HN GLU- 56 7.692% * 3.3499% (0.20 0.47 0.31) = 3.350% kept HB3 GLU- 75 - HN GLU- 56 7.692% * 3.0442% (0.96 0.09 0.02) = 3.044% kept HB VAL 65 - HN GLU- 56 7.692% * 2.2746% (0.73 0.09 0.02) = 2.275% kept HB VAL 87 - HN GLU- 56 7.692% * 2.2673% (0.69 0.09 0.02) = 2.267% kept HB3 LEU 43 - HN GLU- 56 7.692% * 0.7085% (1.00 0.02 0.02) = 0.709% HB VAL 125 - HN GLU- 56 7.692% * 0.2665% (0.37 0.02 0.02) = 0.267% HB2 LEU 43 - HN GLU- 56 7.692% * 0.2422% (0.34 0.02 0.02) = 0.242% HB2 LYS+ 110 - HN GLU- 56 7.692% * 0.2192% (0.31 0.02 0.02) = 0.219% HD3 LYS+ 110 - HN GLU- 56 7.692% * 0.1771% (0.25 0.02 0.02) = 0.177% HB2 ASP- 28 - HN GLU- 56 7.692% * 0.1771% (0.25 0.02 0.02) = 0.177% HB VAL 47 - HN GLU- 56 7.692% * 0.1771% (0.25 0.02 0.02) = 0.177% Peak 230 (4.25, 8.74, 124.39 ppm): 18 chemical-shift based assignments, quality = 0.942, support = 1.91, residual support = 2.55: * O HA GLU- 56 - HN GLU- 56 5.556% * 91.7109% (0.99 10.0 2.00 2.69) = 91.711% kept HA GLU- 54 - HN GLU- 56 5.556% * 2.3991% (0.34 1.0 1.52 0.02) = 2.399% kept HD3 PRO 52 - HN GLU- 56 5.556% * 2.2098% (0.42 1.0 1.14 2.16) = 2.210% kept HA PRO 52 - HN GLU- 56 5.556% * 1.4940% (0.45 1.0 0.72 2.16) = 1.494% kept HA PRO 59 - HN GLU- 56 5.556% * 1.2461% (0.83 1.0 0.32 0.02) = 1.246% kept HA VAL 65 - HN GLU- 56 5.556% * 0.2150% (0.53 1.0 0.09 0.02) = 0.215% HA2 GLY 114 - HN GLU- 56 5.556% * 0.0925% (1.00 1.0 0.02 0.02) = 0.092% HA HIS+ 4 - HN GLU- 56 5.556% * 0.0894% (0.96 1.0 0.02 0.02) = 0.089% HA GLU- 18 - HN GLU- 56 5.556% * 0.0894% (0.96 1.0 0.02 0.02) = 0.089% HA LYS+ 108 - HN GLU- 56 5.556% * 0.0804% (0.87 1.0 0.02 0.02) = 0.080% HA GLU- 75 - HN GLU- 56 5.556% * 0.0804% (0.87 1.0 0.02 0.02) = 0.080% HA ARG+ 84 - HN GLU- 56 5.556% * 0.0525% (0.57 1.0 0.02 0.02) = 0.052% HA VAL 73 - HN GLU- 56 5.556% * 0.0492% (0.53 1.0 0.02 0.02) = 0.049% HA HIS+ 8 - HN GLU- 56 5.556% * 0.0415% (0.45 1.0 0.02 0.02) = 0.042% HA SER 85 - HN GLU- 56 5.556% * 0.0415% (0.45 1.0 0.02 0.02) = 0.042% HD3 PRO 59 - HN GLU- 56 5.556% * 0.0415% (0.45 1.0 0.02 0.02) = 0.042% HA ALA 91 - HN GLU- 56 5.556% * 0.0381% (0.41 1.0 0.02 0.02) = 0.038% HA SER 49 - HN GLU- 56 5.556% * 0.0286% (0.31 1.0 0.02 0.02) = 0.029% Peak 231 (7.81, 8.74, 124.39 ppm): 7 chemical-shift based assignments, quality = 0.576, support = 1.85, residual support = 2.13: T HE22 GLN 16 - HN GLU- 56 14.286% * 58.5310% (0.49 10.00 1.60 0.53) = 58.531% kept * HN LYS+ 55 - HN GLU- 56 14.286% * 24.8165% (0.99 1.00 3.33 7.07) = 24.817% kept T HE21 GLN 16 - HN GLU- 56 14.286% * 12.9137% (0.27 10.00 0.64 0.53) = 12.914% kept T HN LYS+ 63 - HN GLU- 56 14.286% * 2.7242% (0.41 10.00 0.09 0.02) = 2.724% kept HN VAL 87 - HN GLU- 56 14.286% * 0.8287% (0.37 1.00 0.29 0.02) = 0.829% HN ALA 93 - HN GLU- 56 14.286% * 0.1347% (0.90 1.00 0.02 0.02) = 0.135% HN THR 46 - HN GLU- 56 14.286% * 0.0512% (0.34 1.00 0.02 0.02) = 0.051% Peak 232 (1.31, 8.74, 124.39 ppm): 6 chemical-shift based assignments, quality = 0.732, support = 2.14, residual support = 5.59: * HB2 LYS+ 55 - HN GLU- 56 16.667% * 78.7736% (0.73 2.59 7.07) = 78.774% kept QB ALA 103 - HN GLU- 56 16.667% * 19.2961% (0.83 0.55 0.11) = 19.296% kept QG2 THR 46 - HN GLU- 56 16.667% * 0.7739% (0.92 0.02 0.02) = 0.774% HG LEU 74 - HN GLU- 56 16.667% * 0.5830% (0.69 0.02 0.02) = 0.583% HB3 LEU 74 - HN GLU- 56 16.667% * 0.3146% (0.37 0.02 0.02) = 0.315% HB2 LYS+ 81 - HN GLU- 56 16.667% * 0.2588% (0.31 0.02 0.02) = 0.259% Peak 233 (1.54, 7.73, 124.20 ppm): 42 chemical-shift based assignments, quality = 0.126, support = 1.93, residual support = 16.7: HD3 PRO 52 - HN ALA 42 2.381% * 18.0361% (0.14 1.81 3.46) = 18.036% kept HB3 LEU 23 - HE21 GLN 16 2.381% * 11.6851% (0.06 2.62 13.83) = 11.685% kept QG2 VAL 80 - HE21 GLN 16 2.381% * 10.3678% (0.04 3.27 8.35) = 10.368% kept QG2 THR 24 - HE21 GLN 16 2.381% * 8.5497% (0.06 1.96 2.43) = 8.550% kept HG13 ILE 29 - HE21 GLN 16 2.381% * 7.1594% (0.05 1.79 2.62) = 7.159% kept HG LEU 43 - HN ALA 42 2.381% * 6.0851% (0.17 0.47 0.42) = 6.085% kept HD3 PRO 52 - HE21 GLN 16 2.381% * 4.4370% (0.01 7.09 258.54) = 4.437% kept HG LEU 17 - HE21 GLN 16 2.381% * 4.3393% (0.02 3.38 22.84) = 4.339% kept HG LEU 74 - HN ALA 42 2.381% * 3.2918% (0.14 0.33 0.02) = 3.292% kept HB ILE 19 - HE21 GLN 16 2.381% * 1.8748% (0.02 1.63 1.44) = 1.875% kept HB3 LEU 90 - HE21 GLN 16 2.381% * 1.8573% (0.05 0.53 0.02) = 1.857% kept QG2 VAL 80 - HE22 GLN 16 2.381% * 1.6511% (0.02 1.37 8.35) = 1.651% kept HG LEU 17 - HE22 GLN 16 2.381% * 1.5896% (0.01 3.26 22.84) = 1.590% kept HG LEU 74 - HE21 GLN 16 2.381% * 1.4949% (0.01 2.35 12.10) = 1.495% kept HB3 LEU 9 - HE21 GLN 16 2.381% * 1.4514% (0.05 0.41 0.02) = 1.451% kept HB3 LEU 23 - HN ALA 42 2.381% * 1.4138% (0.96 0.02 0.02) = 1.414% kept QG2 THR 24 - HN ALA 42 2.381% * 1.3858% (0.94 0.02 0.02) = 1.386% kept HG13 ILE 29 - HN ALA 42 2.381% * 1.2708% (0.87 0.02 0.02) = 1.271% kept HB3 LEU 9 - HN ALA 42 2.381% * 1.1196% (0.76 0.02 0.02) = 1.120% kept HB3 LEU 90 - HN ALA 42 2.381% * 1.1196% (0.76 0.02 0.02) = 1.120% kept HD3 LYS+ 60 - HE21 GLN 16 2.381% * 1.0790% (0.02 0.69 0.12) = 1.079% kept QG2 VAL 80 - HN ALA 42 2.381% * 1.0063% (0.69 0.02 0.02) = 1.006% kept HG LEU 43 - HE21 GLN 16 2.381% * 0.9647% (0.01 1.19 2.65) = 0.965% HD3 PRO 52 - HE22 GLN 16 2.381% * 0.9423% (0.00 3.97 258.54) = 0.942% HG LEU 9 - HE21 GLN 16 2.381% * 0.7808% (0.03 0.41 0.02) = 0.781% HG LEU 74 - HE22 GLN 16 2.381% * 0.7314% (0.00 3.03 12.10) = 0.731% HG LEU 9 - HN ALA 42 2.381% * 0.6023% (0.41 0.02 0.02) = 0.602% HD3 LYS+ 60 - HN ALA 42 2.381% * 0.4997% (0.34 0.02 0.02) = 0.500% HG LEU 43 - HE22 GLN 16 2.381% * 0.4886% (0.00 1.59 2.65) = 0.489% HD3 LYS+ 60 - HE22 GLN 16 2.381% * 0.4111% (0.01 0.69 0.12) = 0.411% HG LEU 17 - HN ALA 42 2.381% * 0.4073% (0.28 0.02 0.02) = 0.407% HB3 LEU 90 - HE22 GLN 16 2.381% * 0.3946% (0.02 0.29 0.02) = 0.395% HB ILE 19 - HE22 GLN 16 2.381% * 0.3929% (0.01 0.90 1.44) = 0.393% HB ILE 19 - HN ALA 42 2.381% * 0.3653% (0.25 0.02 0.02) = 0.365% HG3 LYS+ 60 - HN ALA 42 2.381% * 0.3262% (0.22 0.02 0.02) = 0.326% HG3 LYS+ 60 - HE22 GLN 16 2.381% * 0.2683% (0.01 0.69 0.12) = 0.268% HB3 LEU 23 - HE22 GLN 16 2.381% * 0.0338% (0.02 0.02 13.83) = 0.034% QG2 THR 24 - HE22 GLN 16 2.381% * 0.0331% (0.02 0.02 2.43) = 0.033% HG13 ILE 29 - HE22 GLN 16 2.381% * 0.0304% (0.02 0.02 2.62) = 0.030% HB3 LEU 9 - HE22 GLN 16 2.381% * 0.0268% (0.02 0.02 0.02) = 0.027% HG3 LYS+ 60 - HE21 GLN 16 2.381% * 0.0205% (0.01 0.02 0.12) = 0.021% HG LEU 9 - HE22 GLN 16 2.381% * 0.0144% (0.01 0.02 0.02) = 0.014% Too many assignments. Peak unassigned. Peak 234 (7.72, 7.73, 124.20 ppm): 3 diagonal assignments: * HN ALA 42 - HN ALA 42 (0.92) kept HE21 GLN 16 - HE21 GLN 16 (0.03) kept HE22 GLN 16 - HE22 GLN 16 (0.00) kept Peak 235 (3.81, 7.73, 124.20 ppm): 27 chemical-shift based assignments, quality = 0.695, support = 2.06, residual support = 26.6: * HB3 SER 41 - HN ALA 42 3.704% * 37.6372% (1.00 1.70 4.35) = 37.637% kept HD3 PRO 52 - HN ALA 42 3.704% * 29.7384% (0.74 1.81 3.46) = 29.738% kept HD3 PRO 116 - HN ALA 42 3.704% * 12.7762% (0.73 0.80 0.30) = 12.776% kept HD3 PRO 52 - HE21 GLN 16 3.704% * 7.3159% (0.05 7.09 258.54) = 7.316% kept HA ILE 48 - HE21 GLN 16 3.704% * 4.1592% (0.04 4.41 20.19) = 4.159% kept HD3 PRO 52 - HE22 GLN 16 3.704% * 1.5537% (0.02 3.97 258.54) = 1.554% kept HA GLU- 45 - HE21 GLN 16 3.704% * 1.3197% (0.06 0.95 9.09) = 1.320% kept HA LYS+ 44 - HE21 GLN 16 3.704% * 0.9075% (0.02 1.67 6.79) = 0.908% HA ILE 48 - HE22 GLN 16 3.704% * 0.8013% (0.02 2.24 20.19) = 0.801% HA GLU- 45 - HE22 GLN 16 3.704% * 0.7739% (0.02 1.47 9.09) = 0.774% HA LYS+ 44 - HE22 GLN 16 3.704% * 0.5903% (0.01 2.85 6.79) = 0.590% HA GLU- 45 - HN ALA 42 3.704% * 0.4410% (1.00 0.02 0.02) = 0.441% HD3 PRO 112 - HN ALA 42 3.704% * 0.4181% (0.94 0.02 0.02) = 0.418% HA ILE 48 - HN ALA 42 3.704% * 0.2993% (0.68 0.02 0.02) = 0.299% HB3 SER 41 - HE22 GLN 16 3.704% * 0.2832% (0.02 0.54 0.29) = 0.283% HA2 GLY 92 - HN ALA 42 3.704% * 0.2325% (0.53 0.02 0.02) = 0.233% HA LYS+ 44 - HN ALA 42 3.704% * 0.1730% (0.39 0.02 0.02) = 0.173% HA VAL 13 - HN ALA 42 3.704% * 0.1659% (0.37 0.02 0.02) = 0.166% HA VAL 13 - HE21 GLN 16 3.704% * 0.1575% (0.02 0.30 0.02) = 0.158% HA VAL 13 - HE22 GLN 16 3.704% * 0.1438% (0.01 0.73 0.02) = 0.144% HB3 SER 41 - HE21 GLN 16 3.704% * 0.0278% (0.06 0.02 0.29) = 0.028% HD3 PRO 112 - HE21 GLN 16 3.704% * 0.0263% (0.06 0.02 0.02) = 0.026% HD3 PRO 116 - HE21 GLN 16 3.704% * 0.0202% (0.05 0.02 0.02) = 0.020% HA2 GLY 92 - HE21 GLN 16 3.704% * 0.0146% (0.03 0.02 0.02) = 0.015% HD3 PRO 112 - HE22 GLN 16 3.704% * 0.0100% (0.02 0.02 0.02) = 0.010% HD3 PRO 116 - HE22 GLN 16 3.704% * 0.0077% (0.02 0.02 0.02) = 0.008% HA2 GLY 92 - HE22 GLN 16 3.704% * 0.0056% (0.01 0.02 0.02) = 0.006% Peak 236 (4.22, 7.73, 124.20 ppm): 54 chemical-shift based assignments, quality = 0.932, support = 1.79, residual support = 2.42: * O HA ALA 42 - HN ALA 42 1.852% * 91.5500% (1.00 10.0 1.88 2.50) = 91.550% kept HD3 PRO 52 - HN ALA 42 1.852% * 3.9135% (0.44 1.0 1.81 3.46) = 3.913% kept HD3 PRO 52 - HE21 GLN 16 1.852% * 0.9627% (0.03 1.0 7.09 258.54) = 0.963% HB3 SER 49 - HE21 GLN 16 1.852% * 0.5739% (0.06 1.0 1.88 4.29) = 0.574% HA SER 49 - HE21 GLN 16 1.852% * 0.5112% (0.05 1.0 2.08 4.29) = 0.511% HA GLU- 54 - HE21 GLN 16 1.852% * 0.2054% (0.05 1.0 0.87 1.19) = 0.205% HD3 PRO 52 - HE22 GLN 16 1.852% * 0.2045% (0.01 1.0 3.97 258.54) = 0.204% HA VAL 73 - HE21 GLN 16 1.852% * 0.1345% (0.02 1.0 1.26 1.72) = 0.135% HB3 HIS+ 14 - HE22 GLN 16 1.852% * 0.1119% (0.02 1.0 1.26 2.43) = 0.112% HA ASP- 82 - HE21 GLN 16 1.852% * 0.1061% (0.03 1.0 0.84 0.02) = 0.106% HA PRO 59 - HE21 GLN 16 1.852% * 0.0975% (0.02 1.0 1.14 0.75) = 0.098% HA LYS+ 110 - HN ALA 42 1.852% * 0.0974% (1.00 1.0 0.02 0.02) = 0.097% HB3 SER 49 - HN ALA 42 1.852% * 0.0967% (0.99 1.0 0.02 0.02) = 0.097% HA GLU- 12 - HN ALA 42 1.852% * 0.0956% (0.98 1.0 0.02 0.02) = 0.096% HA LYS+ 44 - HE21 GLN 16 1.852% * 0.0948% (0.01 1.0 1.67 6.79) = 0.095% HA ALA 42 - HE22 GLN 16 1.852% * 0.0917% (0.02 1.0 0.79 0.02) = 0.092% HA ALA 11 - HN ALA 42 1.852% * 0.0846% (0.87 1.0 0.02 0.02) = 0.085% HA SER 49 - HN ALA 42 1.852% * 0.0781% (0.80 1.0 0.02 0.02) = 0.078% HA GLU- 54 - HE22 GLN 16 1.852% * 0.0767% (0.02 1.0 0.86 1.19) = 0.077% HB3 HIS+ 14 - HN ALA 42 1.852% * 0.0746% (0.76 1.0 0.02 0.02) = 0.075% HA GLU- 54 - HN ALA 42 1.852% * 0.0746% (0.76 1.0 0.02 0.02) = 0.075% HA HIS+ 8 - HE21 GLN 16 1.852% * 0.0700% (0.04 1.0 0.35 0.02) = 0.070% HA GLU- 109 - HN ALA 42 1.852% * 0.0670% (0.69 1.0 0.02 0.02) = 0.067% HA LYS+ 110 - HE22 GLN 16 1.852% * 0.0663% (0.02 1.0 0.57 0.10) = 0.066% HA HIS+ 8 - HN ALA 42 1.852% * 0.0631% (0.65 1.0 0.02 0.02) = 0.063% HA LYS+ 44 - HE22 GLN 16 1.852% * 0.0616% (0.00 1.0 2.85 6.79) = 0.062% HA VAL 73 - HE22 GLN 16 1.852% * 0.0492% (0.01 1.0 1.21 1.72) = 0.049% HB3 SER 49 - HE22 GLN 16 1.852% * 0.0438% (0.02 1.0 0.38 4.29) = 0.044% HA ASP- 82 - HN ALA 42 1.852% * 0.0401% (0.41 1.0 0.02 0.02) = 0.040% HA SER 49 - HE22 GLN 16 1.852% * 0.0354% (0.02 1.0 0.38 4.29) = 0.035% HA VAL 73 - HN ALA 42 1.852% * 0.0340% (0.35 1.0 0.02 0.02) = 0.034% HA GLU- 12 - HE21 GLN 16 1.852% * 0.0287% (0.06 1.0 0.10 0.02) = 0.029% HA PRO 59 - HN ALA 42 1.852% * 0.0271% (0.28 1.0 0.02 0.02) = 0.027% HA GLU- 64 - HE21 GLN 16 1.852% * 0.0266% (0.01 1.0 0.44 0.02) = 0.027% HA GLU- 109 - HE22 GLN 16 1.852% * 0.0264% (0.02 1.0 0.33 0.02) = 0.026% HA LYS+ 108 - HN ALA 42 1.852% * 0.0243% (0.25 1.0 0.02 0.02) = 0.024% HA GLU- 64 - HN ALA 42 1.852% * 0.0193% (0.20 1.0 0.02 0.02) = 0.019% HA LYS+ 44 - HN ALA 42 1.852% * 0.0181% (0.18 1.0 0.02 0.02) = 0.018% HA HIS+ 4 - HN ALA 42 1.852% * 0.0151% (0.15 1.0 0.02 0.02) = 0.015% HA ASP- 82 - HE22 GLN 16 1.852% * 0.0111% (0.01 1.0 0.23 0.02) = 0.011% HA ALA 42 - HE21 GLN 16 1.852% * 0.0061% (0.06 1.0 0.02 0.02) = 0.006% HA LYS+ 110 - HE21 GLN 16 1.852% * 0.0061% (0.06 1.0 0.02 0.10) = 0.006% HA ALA 11 - HE21 GLN 16 1.852% * 0.0053% (0.05 1.0 0.02 0.02) = 0.005% HB3 HIS+ 14 - HE21 GLN 16 1.852% * 0.0047% (0.05 1.0 0.02 2.43) = 0.005% HA GLU- 109 - HE21 GLN 16 1.852% * 0.0042% (0.04 1.0 0.02 0.02) = 0.004% HA GLU- 12 - HE22 GLN 16 1.852% * 0.0023% (0.02 1.0 0.02 0.02) = 0.002% HA ALA 11 - HE22 GLN 16 1.852% * 0.0020% (0.02 1.0 0.02 0.02) = 0.002% HA LYS+ 108 - HE21 GLN 16 1.852% * 0.0015% (0.02 1.0 0.02 0.38) = 0.002% HA HIS+ 8 - HE22 GLN 16 1.852% * 0.0015% (0.02 1.0 0.02 0.02) = 0.002% HA HIS+ 4 - HE21 GLN 16 1.852% * 0.0009% (0.01 1.0 0.02 0.02) = 0.001% HA PRO 59 - HE22 GLN 16 1.852% * 0.0006% (0.01 1.0 0.02 0.75) = 0.001% HA LYS+ 108 - HE22 GLN 16 1.852% * 0.0006% (0.01 1.0 0.02 0.38) = 0.001% HA GLU- 64 - HE22 GLN 16 1.852% * 0.0005% (0.00 1.0 0.02 0.02) = 0.000% HA HIS+ 4 - HE22 GLN 16 1.852% * 0.0004% (0.00 1.0 0.02 0.02) = 0.000% Peak 237 (8.16, 7.73, 124.20 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.86, residual support = 4.08: * T HN SER 41 - HN ALA 42 6.667% * 92.3710% (1.00 10.00 1.92 4.35) = 92.371% kept T HN SER 77 - HE21 GLN 16 6.667% * 3.2394% (0.04 10.00 1.65 1.26) = 3.239% kept T HN SER 41 - HE21 GLN 16 6.667% * 2.3388% (0.06 10.00 0.77 0.29) = 2.339% kept T HN SER 77 - HE22 GLN 16 6.667% * 1.0374% (0.02 10.00 1.39 1.26) = 1.037% kept T HN SER 41 - HE22 GLN 16 6.667% * 0.4029% (0.02 10.00 0.35 0.29) = 0.403% HN ALA 33 - HE21 GLN 16 6.667% * 0.2054% (0.01 1.00 3.85 14.39) = 0.205% HN ASN 119 - HE21 GLN 16 6.667% * 0.0809% (0.02 1.00 0.96 0.21) = 0.081% HN ALA 33 - HE22 GLN 16 6.667% * 0.0723% (0.00 1.00 3.57 14.39) = 0.072% HN SER 77 - HN ALA 42 6.667% * 0.0625% (0.65 1.00 0.02 0.02) = 0.063% HN LYS+ 120 - HN ALA 42 6.667% * 0.0625% (0.65 1.00 0.02 0.02) = 0.063% HN LYS+ 120 - HE22 GLN 16 6.667% * 0.0533% (0.02 1.00 0.71 0.15) = 0.053% HN ASN 119 - HN ALA 42 6.667% * 0.0269% (0.28 1.00 0.02 0.02) = 0.027% HN ASN 119 - HE22 GLN 16 6.667% * 0.0260% (0.01 1.00 0.81 0.21) = 0.026% HN ALA 33 - HN ALA 42 6.667% * 0.0169% (0.17 1.00 0.02 0.02) = 0.017% HN LYS+ 120 - HE21 GLN 16 6.667% * 0.0039% (0.04 1.00 0.02 0.15) = 0.004% Peak 238 (1.38, 7.73, 124.20 ppm): 36 chemical-shift based assignments, quality = 0.456, support = 1.58, residual support = 1.74: * O QB ALA 42 - HN ALA 42 2.778% * 59.4503% (0.28 10.0 1.52 2.50) = 59.450% kept QG2 THR 39 - HN ALA 42 2.778% * 28.8318% (0.94 1.0 2.17 0.81) = 28.832% kept QG2 THR 38 - HN ALA 42 2.778% * 3.7142% (0.22 1.0 1.19 0.57) = 3.714% kept HG LEU 74 - HN ALA 42 2.778% * 2.1490% (0.47 1.0 0.33 0.02) = 2.149% kept HG LEU 74 - HE21 GLN 16 2.778% * 0.9759% (0.03 1.0 2.35 12.10) = 0.976% QG2 THR 39 - HE21 GLN 16 2.778% * 0.8638% (0.06 1.0 1.03 3.08) = 0.864% HG LEU 74 - HE22 GLN 16 2.778% * 0.4775% (0.01 1.0 3.03 12.10) = 0.477% HB2 LYS+ 20 - HE21 GLN 16 2.778% * 0.3701% (0.06 1.0 0.43 0.02) = 0.370% QG2 THR 38 - HE21 GLN 16 2.778% * 0.3379% (0.01 1.0 1.72 1.97) = 0.338% HB3 LYS+ 20 - HE21 GLN 16 2.778% * 0.3027% (0.05 1.0 0.45 0.02) = 0.303% QG2 THR 39 - HE22 GLN 16 2.778% * 0.2763% (0.02 1.0 0.87 3.08) = 0.276% HB2 LYS+ 20 - HN ALA 42 2.778% * 0.2750% (0.98 1.0 0.02 0.02) = 0.275% HD3 LYS+ 20 - HE21 GLN 16 2.778% * 0.2742% (0.05 1.0 0.41 0.02) = 0.274% HB2 LYS+ 120 - HN ALA 42 2.778% * 0.2708% (0.96 1.0 0.02 0.02) = 0.271% HB3 LYS+ 20 - HN ALA 42 2.778% * 0.2144% (0.76 1.0 0.02 0.02) = 0.214% HD3 LYS+ 20 - HN ALA 42 2.778% * 0.2144% (0.76 1.0 0.02 0.02) = 0.214% HG3 ARG+ 22 - HE21 GLN 16 2.778% * 0.2103% (0.01 1.0 1.20 0.02) = 0.210% HG13 ILE 19 - HE21 GLN 16 2.778% * 0.1543% (0.01 1.0 1.00 1.44) = 0.154% QG2 THR 38 - HE22 GLN 16 2.778% * 0.1037% (0.01 1.0 1.39 1.97) = 0.104% QB ALA 91 - HN ALA 42 2.778% * 0.0957% (0.34 1.0 0.02 0.02) = 0.096% QB ALA 37 - HN ALA 42 2.778% * 0.0625% (0.22 1.0 0.02 0.02) = 0.062% QB ALA 42 - HE22 GLN 16 2.778% * 0.0623% (0.01 1.0 0.67 0.02) = 0.062% QB ALA 37 - HE21 GLN 16 2.778% * 0.0598% (0.01 1.0 0.30 0.02) = 0.060% HG3 ARG+ 22 - HN ALA 42 2.778% * 0.0555% (0.20 1.0 0.02 0.02) = 0.056% HG13 ILE 19 - HN ALA 42 2.778% * 0.0491% (0.17 1.0 0.02 0.02) = 0.049% QB ALA 91 - HE21 GLN 16 2.778% * 0.0405% (0.02 1.0 0.13 0.02) = 0.041% HG13 ILE 19 - HE22 GLN 16 2.778% * 0.0339% (0.00 1.0 0.58 1.44) = 0.034% HB2 LYS+ 120 - HE21 GLN 16 2.778% * 0.0171% (0.06 1.0 0.02 0.15) = 0.017% QB ALA 37 - HE22 GLN 16 2.778% * 0.0168% (0.01 1.0 0.22 0.02) = 0.017% QB ALA 91 - HE22 GLN 16 2.778% * 0.0107% (0.01 1.0 0.09 0.02) = 0.011% HB2 LYS+ 20 - HE22 GLN 16 2.778% * 0.0066% (0.02 1.0 0.02 0.02) = 0.007% HB2 LYS+ 120 - HE22 GLN 16 2.778% * 0.0065% (0.02 1.0 0.02 0.15) = 0.006% HB3 LYS+ 20 - HE22 GLN 16 2.778% * 0.0051% (0.02 1.0 0.02 0.02) = 0.005% HD3 LYS+ 20 - HE22 GLN 16 2.778% * 0.0051% (0.02 1.0 0.02 0.02) = 0.005% QB ALA 42 - HE21 GLN 16 2.778% * 0.0049% (0.02 1.0 0.02 0.02) = 0.005% HG3 ARG+ 22 - HE22 GLN 16 2.778% * 0.0013% (0.00 1.0 0.02 0.02) = 0.001% Peak 239 (7.98, 7.73, 124.20 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.02) kept Reference assignment not found: HN LEU 43 - HN ALA 42 Peak 240 (8.58, 7.73, 124.20 ppm): 12 chemical-shift based assignments, quality = 0.774, support = 0.835, residual support = 1.39: T HN THR 39 - HN ALA 42 8.333% * 76.5143% (1.00 10.00 0.59 0.81) = 76.514% kept T HN THR 39 - HE21 GLN 16 8.333% * 13.3773% (0.06 10.00 1.64 3.08) = 13.377% kept T HN THR 39 - HE22 GLN 16 8.333% * 5.6548% (0.02 10.00 1.82 3.08) = 5.655% kept HN VAL 80 - HE21 GLN 16 8.333% * 2.2539% (0.06 1.00 2.76 8.35) = 2.254% kept HN VAL 73 - HE21 GLN 16 8.333% * 0.7083% (0.06 1.00 0.88 1.72) = 0.708% HN VAL 80 - HE22 GLN 16 8.333% * 0.4687% (0.02 1.00 1.51 8.35) = 0.469% HN VAL 73 - HE22 GLN 16 8.333% * 0.3336% (0.02 1.00 1.09 1.72) = 0.334% HN VAL 80 - HN ALA 42 8.333% * 0.2597% (1.00 1.00 0.02 0.02) = 0.260% HN VAL 73 - HN ALA 42 8.333% * 0.2551% (0.98 1.00 0.02 0.02) = 0.255% HN LYS+ 20 - HN ALA 42 8.333% * 0.1267% (0.49 1.00 0.02 0.02) = 0.127% HN LYS+ 20 - HE22 GLN 16 8.333% * 0.0397% (0.01 1.00 0.26 0.02) = 0.040% HN LYS+ 20 - HE21 GLN 16 8.333% * 0.0080% (0.03 1.00 0.02 0.02) = 0.008% Peak 241 (8.45, 8.47, 124.23 ppm): 2 diagonal assignments: * HN GLU- 107 - HN GLU- 107 (0.80) kept HN GLU- 18 - HN GLU- 18 (0.07) kept Peak 242 (4.29, 8.47, 124.23 ppm): 42 chemical-shift based assignments, quality = 0.847, support = 1.68, residual support = 3.49: * O HA THR 106 - HN GLU- 107 2.381% * 87.8372% (0.92 10.0 1.64 3.09) = 87.837% kept HD3 PRO 52 - HN GLU- 18 2.381% * 4.0429% (0.15 1.0 4.69 18.64) = 4.043% kept HA VAL 73 - HN GLU- 107 2.381% * 2.9253% (0.75 1.0 0.67 0.02) = 2.925% kept HA LEU 90 - HN GLU- 18 2.381% * 1.3794% (0.37 1.0 0.63 0.02) = 1.379% kept HD3 PRO 52 - HN GLU- 10 2.381% * 1.3036% (0.18 1.0 1.23 1.32) = 1.304% kept HD3 PRO 52 - HN GLU- 107 2.381% * 1.2494% (0.39 1.0 0.55 0.02) = 1.249% kept HA LEU 90 - HN GLU- 107 2.381% * 0.1158% (0.99 1.0 0.02 0.02) = 0.116% HA PRO 104 - HN GLU- 107 2.381% * 0.0887% (0.76 1.0 0.02 0.02) = 0.089% HA ALA 91 - HN GLU- 107 2.381% * 0.0610% (0.52 1.0 0.02 0.02) = 0.061% HD3 PRO 59 - HN GLU- 107 2.381% * 0.0565% (0.48 1.0 0.02 0.02) = 0.056% HA PRO 52 - HN GLU- 107 2.381% * 0.0565% (0.48 1.0 0.02 0.02) = 0.056% HA SER 85 - HN GLU- 107 2.381% * 0.0565% (0.48 1.0 0.02 0.02) = 0.056% HA LEU 90 - HN GLU- 10 2.381% * 0.0534% (0.46 1.0 0.02 0.02) = 0.053% HA ILE 29 - HN GLU- 107 2.381% * 0.0520% (0.45 1.0 0.02 0.02) = 0.052% HA THR 106 - HN GLU- 10 2.381% * 0.0494% (0.42 1.0 0.02 0.02) = 0.049% HA VAL 65 - HN GLU- 107 2.381% * 0.0477% (0.41 1.0 0.02 0.02) = 0.048% HA ARG+ 84 - HN GLU- 107 2.381% * 0.0435% (0.37 1.0 0.02 0.02) = 0.044% HA PRO 104 - HN GLU- 10 2.381% * 0.0409% (0.35 1.0 0.02 0.02) = 0.041% HA THR 106 - HN GLU- 18 2.381% * 0.0404% (0.35 1.0 0.02 0.02) = 0.040% HA VAL 73 - HN GLU- 10 2.381% * 0.0402% (0.34 1.0 0.02 0.02) = 0.040% HA PRO 104 - HN GLU- 18 2.381% * 0.0334% (0.29 1.0 0.02 0.02) = 0.033% HA VAL 73 - HN GLU- 18 2.381% * 0.0328% (0.28 1.0 0.02 0.02) = 0.033% HA ALA 91 - HN GLU- 10 2.381% * 0.0282% (0.24 1.0 0.02 0.02) = 0.028% HD3 PRO 59 - HN GLU- 10 2.381% * 0.0260% (0.22 1.0 0.02 0.02) = 0.026% HA SER 85 - HN GLU- 10 2.381% * 0.0260% (0.22 1.0 0.02 0.02) = 0.026% HA PRO 52 - HN GLU- 10 2.381% * 0.0260% (0.22 1.0 0.02 1.32) = 0.026% HA PRO 112 - HN GLU- 107 2.381% * 0.0258% (0.22 1.0 0.02 0.02) = 0.026% HA ILE 29 - HN GLU- 10 2.381% * 0.0240% (0.21 1.0 0.02 0.02) = 0.024% HA ALA 91 - HN GLU- 18 2.381% * 0.0230% (0.20 1.0 0.02 0.02) = 0.023% HA VAL 65 - HN GLU- 10 2.381% * 0.0220% (0.19 1.0 0.02 0.02) = 0.022% HA PRO 52 - HN GLU- 18 2.381% * 0.0213% (0.18 1.0 0.02 18.64) = 0.021% HD3 PRO 59 - HN GLU- 18 2.381% * 0.0213% (0.18 1.0 0.02 0.02) = 0.021% HA SER 85 - HN GLU- 18 2.381% * 0.0213% (0.18 1.0 0.02 0.02) = 0.021% HA ARG+ 84 - HN GLU- 10 2.381% * 0.0201% (0.17 1.0 0.02 0.02) = 0.020% HA ILE 29 - HN GLU- 18 2.381% * 0.0196% (0.17 1.0 0.02 0.02) = 0.020% HA VAL 65 - HN GLU- 18 2.381% * 0.0180% (0.15 1.0 0.02 0.02) = 0.018% HA GLU- 75 - HN GLU- 107 2.381% * 0.0179% (0.15 1.0 0.02 0.02) = 0.018% HA ARG+ 84 - HN GLU- 18 2.381% * 0.0164% (0.14 1.0 0.02 0.02) = 0.016% HA PRO 112 - HN GLU- 10 2.381% * 0.0119% (0.10 1.0 0.02 0.02) = 0.012% HA PRO 112 - HN GLU- 18 2.381% * 0.0097% (0.08 1.0 0.02 0.02) = 0.010% HA GLU- 75 - HN GLU- 10 2.381% * 0.0083% (0.07 1.0 0.02 0.02) = 0.008% HA GLU- 75 - HN GLU- 18 2.381% * 0.0067% (0.06 1.0 0.02 0.02) = 0.007% Peak 243 (1.88, 8.47, 124.23 ppm): 30 chemical-shift based assignments, quality = 0.43, support = 1.81, residual support = 3.49: * O HB2 GLU- 10 - HN GLU- 10 3.333% * 80.3376% (0.46 10.0 1.74 3.00) = 80.338% kept HB3 GLN 16 - HN GLU- 18 3.333% * 7.3057% (0.36 1.0 2.00 1.42) = 7.306% kept HD3 PRO 52 - HN GLU- 18 3.333% * 5.0532% (0.11 1.0 4.69 18.64) = 5.053% kept HB3 GLN 16 - HN GLU- 107 3.333% * 2.3754% (0.96 1.0 0.25 0.25) = 2.375% kept HD3 PRO 52 - HN GLU- 10 3.333% * 1.6294% (0.13 1.0 1.23 1.32) = 1.629% kept HD3 PRO 52 - HN GLU- 107 3.333% * 1.5616% (0.28 1.0 0.55 0.02) = 1.562% kept HB2 GLU- 10 - HN GLU- 107 3.333% * 0.2007% (1.00 1.0 0.02 0.02) = 0.201% HG3 LYS+ 120 - HN GLU- 107 3.333% * 0.1898% (0.94 1.0 0.02 0.02) = 0.190% HB3 ARG+ 84 - HN GLU- 107 3.333% * 0.1800% (0.89 1.0 0.02 0.02) = 0.180% HB3 CYS 123 - HN GLU- 107 3.333% * 0.1378% (0.68 1.0 0.02 0.02) = 0.138% HB3 MET 118 - HN GLU- 107 3.333% * 0.0900% (0.45 1.0 0.02 0.02) = 0.090% HB3 GLN 16 - HN GLU- 10 3.333% * 0.0893% (0.44 1.0 0.02 0.02) = 0.089% HG3 LYS+ 120 - HN GLU- 10 3.333% * 0.0875% (0.43 1.0 0.02 0.02) = 0.088% HB3 ARG+ 84 - HN GLU- 10 3.333% * 0.0830% (0.41 1.0 0.02 0.02) = 0.083% HB2 GLU- 10 - HN GLU- 18 3.333% * 0.0756% (0.37 1.0 0.02 0.02) = 0.076% HG3 LYS+ 120 - HN GLU- 18 3.333% * 0.0715% (0.35 1.0 0.02 0.02) = 0.072% HB3 ARG+ 84 - HN GLU- 18 3.333% * 0.0678% (0.34 1.0 0.02 0.02) = 0.068% HB3 CYS 123 - HN GLU- 10 3.333% * 0.0636% (0.32 1.0 0.02 0.02) = 0.064% HB3 GLU- 54 - HN GLU- 107 3.333% * 0.0619% (0.31 1.0 0.02 0.02) = 0.062% HB3 GLN 102 - HN GLU- 107 3.333% * 0.0558% (0.28 1.0 0.02 0.02) = 0.056% HB3 CYS 123 - HN GLU- 18 3.333% * 0.0519% (0.26 1.0 0.02 0.02) = 0.052% HB3 MET 118 - HN GLU- 10 3.333% * 0.0415% (0.21 1.0 0.02 0.02) = 0.041% HB3 MET 118 - HN GLU- 18 3.333% * 0.0339% (0.17 1.0 0.02 0.02) = 0.034% HD3 LYS+ 63 - HN GLU- 107 3.333% * 0.0310% (0.15 1.0 0.02 0.02) = 0.031% HB3 GLU- 54 - HN GLU- 10 3.333% * 0.0286% (0.14 1.0 0.02 0.02) = 0.029% HB3 GLN 102 - HN GLU- 10 3.333% * 0.0257% (0.13 1.0 0.02 0.02) = 0.026% HB3 GLU- 54 - HN GLU- 18 3.333% * 0.0233% (0.12 1.0 0.02 0.02) = 0.023% HB3 GLN 102 - HN GLU- 18 3.333% * 0.0210% (0.10 1.0 0.02 0.02) = 0.021% HD3 LYS+ 63 - HN GLU- 10 3.333% * 0.0143% (0.07 1.0 0.02 0.02) = 0.014% HD3 LYS+ 63 - HN GLU- 18 3.333% * 0.0117% (0.06 1.0 0.02 0.02) = 0.012% Peak 244 (4.81, 8.47, 124.23 ppm): 9 chemical-shift based assignments, quality = 0.992, support = 1.64, residual support = 3.51: * O HA GLU- 107 - HN GLU- 107 11.111% * 99.6639% (1.00 10.0 1.64 3.53) = 99.664% kept HA MET 97 - HN GLU- 107 11.111% * 0.0972% (0.80 1.0 0.02 0.02) = 0.097% HA GLU- 107 - HN GLU- 10 11.111% * 0.0560% (0.46 1.0 0.02 0.02) = 0.056% HA GLU- 107 - HN GLU- 18 11.111% * 0.0457% (0.37 1.0 0.02 0.02) = 0.046% HA MET 97 - HN GLU- 10 11.111% * 0.0448% (0.37 1.0 0.02 0.02) = 0.045% HA MET 97 - HN GLU- 18 11.111% * 0.0366% (0.30 1.0 0.02 0.02) = 0.037% HA LYS+ 113 - HN GLU- 107 11.111% * 0.0303% (0.25 1.0 0.02 0.02) = 0.030% HA LYS+ 113 - HN GLU- 10 11.111% * 0.0140% (0.11 1.0 0.02 0.02) = 0.014% HA LYS+ 113 - HN GLU- 18 11.111% * 0.0114% (0.09 1.0 0.02 0.02) = 0.011% Peak 245 (2.22, 8.47, 124.23 ppm): 42 chemical-shift based assignments, quality = 0.59, support = 2.26, residual support = 5.46: * HG3 GLU- 107 - HN GLU- 107 2.381% * 46.3789% (1.00 2.25 3.53) = 46.379% kept HD3 PRO 52 - HN GLU- 18 2.381% * 18.3041% (0.19 4.69 18.64) = 18.304% kept HG3 GLU- 10 - HN GLU- 10 2.381% * 8.8725% (0.17 2.49 3.00) = 8.873% kept HD3 PRO 52 - HN GLU- 10 2.381% * 5.9020% (0.23 1.23 1.32) = 5.902% kept HD3 PRO 52 - HN GLU- 107 2.381% * 5.6565% (0.50 0.55 0.02) = 5.656% kept HB3 PRO 52 - HN GLU- 10 2.381% * 5.0492% (0.40 0.61 1.32) = 5.049% kept HB2 GLU- 50 - HN GLU- 18 2.381% * 1.8577% (0.37 0.24 0.02) = 1.858% kept HG3 GLU- 75 - HN GLU- 18 2.381% * 1.2117% (0.24 0.24 0.02) = 1.212% kept HG3 GLU- 75 - HN GLU- 107 2.381% * 1.0945% (0.64 0.08 0.02) = 1.094% kept HB2 GLU- 50 - HN GLU- 107 2.381% * 0.4114% (0.99 0.02 0.02) = 0.411% HG3 GLU- 109 - HN GLU- 107 2.381% * 0.3980% (0.96 0.02 0.02) = 0.398% HG3 MET 118 - HN GLU- 107 2.381% * 0.3901% (0.94 0.02 0.02) = 0.390% HG3 MET 126 - HN GLU- 107 2.381% * 0.3807% (0.92 0.02 0.02) = 0.381% HB3 PRO 52 - HN GLU- 107 2.381% * 0.3577% (0.86 0.02 0.02) = 0.358% HA1 GLY 58 - HN GLU- 10 2.381% * 0.2765% (0.17 0.08 0.02) = 0.277% HG3 GLU- 54 - HN GLU- 107 2.381% * 0.2501% (0.60 0.02 0.02) = 0.250% HG3 GLU- 107 - HN GLU- 10 2.381% * 0.1902% (0.46 0.02 0.02) = 0.190% HB2 GLU- 50 - HN GLU- 10 2.381% * 0.1897% (0.46 0.02 0.02) = 0.190% HB2 LYS+ 113 - HN GLU- 107 2.381% * 0.1849% (0.45 0.02 0.02) = 0.185% HG3 GLU- 109 - HN GLU- 10 2.381% * 0.1835% (0.44 0.02 0.02) = 0.184% HG3 MET 118 - HN GLU- 10 2.381% * 0.1799% (0.43 0.02 0.02) = 0.180% HG3 MET 126 - HN GLU- 10 2.381% * 0.1755% (0.42 0.02 0.02) = 0.176% HG3 GLU- 107 - HN GLU- 18 2.381% * 0.1553% (0.37 0.02 0.02) = 0.155% HG3 GLU- 10 - HN GLU- 107 2.381% * 0.1548% (0.37 0.02 0.02) = 0.155% HG3 GLU- 109 - HN GLU- 18 2.381% * 0.1499% (0.36 0.02 0.02) = 0.150% HA1 GLY 58 - HN GLU- 107 2.381% * 0.1486% (0.36 0.02 0.02) = 0.149% HG3 MET 118 - HN GLU- 18 2.381% * 0.1470% (0.35 0.02 0.02) = 0.147% HG3 MET 126 - HN GLU- 18 2.381% * 0.1434% (0.35 0.02 0.02) = 0.143% HG2 GLU- 56 - HN GLU- 107 2.381% * 0.1407% (0.34 0.02 0.02) = 0.141% HB3 PRO 52 - HN GLU- 18 2.381% * 0.1348% (0.33 0.02 18.64) = 0.135% HG3 GLU- 75 - HN GLU- 10 2.381% * 0.1230% (0.30 0.02 0.02) = 0.123% HG3 GLU- 54 - HN GLU- 10 2.381% * 0.1153% (0.28 0.02 0.02) = 0.115% HG2 MET 126 - HN GLU- 107 2.381% * 0.1147% (0.28 0.02 0.02) = 0.115% HG3 GLU- 54 - HN GLU- 18 2.381% * 0.0942% (0.23 0.02 0.02) = 0.094% HB2 LYS+ 113 - HN GLU- 10 2.381% * 0.0853% (0.21 0.02 0.02) = 0.085% HB2 LYS+ 113 - HN GLU- 18 2.381% * 0.0696% (0.17 0.02 0.02) = 0.070% HG2 GLU- 56 - HN GLU- 10 2.381% * 0.0649% (0.16 0.02 0.02) = 0.065% HG3 GLU- 10 - HN GLU- 18 2.381% * 0.0583% (0.14 0.02 0.02) = 0.058% HA1 GLY 58 - HN GLU- 18 2.381% * 0.0560% (0.14 0.02 0.02) = 0.056% HG2 GLU- 56 - HN GLU- 18 2.381% * 0.0530% (0.13 0.02 0.02) = 0.053% HG2 MET 126 - HN GLU- 10 2.381% * 0.0529% (0.13 0.02 0.02) = 0.053% HG2 MET 126 - HN GLU- 18 2.381% * 0.0432% (0.10 0.02 0.02) = 0.043% Peak 246 (4.68, 8.47, 124.23 ppm): 21 chemical-shift based assignments, quality = 0.252, support = 2.1, residual support = 5.6: HA GLN 16 - HN GLU- 18 4.762% * 45.3062% (0.35 1.63 1.42) = 45.306% kept HD3 PRO 52 - HN GLU- 18 4.762% * 25.9871% (0.07 4.69 18.64) = 25.987% kept HD3 PRO 52 - HN GLU- 10 4.762% * 8.3794% (0.08 1.23 1.32) = 8.379% kept HD3 PRO 52 - HN GLU- 107 4.762% * 8.0307% (0.18 0.55 0.02) = 8.031% kept HA ASN 119 - HN GLU- 107 4.762% * 1.5883% (0.99 0.02 0.02) = 1.588% kept HA THR 61 - HN GLU- 107 4.762% * 1.5465% (0.96 0.02 0.02) = 1.547% kept HA GLN 16 - HN GLU- 107 4.762% * 1.4793% (0.92 0.02 0.25) = 1.479% kept HA TYR 83 - HN GLU- 107 4.762% * 1.3385% (0.83 0.02 0.02) = 1.339% kept HA ASN 119 - HN GLU- 10 4.762% * 0.7324% (0.45 0.02 0.02) = 0.732% HA THR 61 - HN GLU- 10 4.762% * 0.7132% (0.44 0.02 0.02) = 0.713% HA GLN 16 - HN GLU- 10 4.762% * 0.6822% (0.42 0.02 0.02) = 0.682% HA TYR 83 - HN GLU- 10 4.762% * 0.6172% (0.38 0.02 0.02) = 0.617% HA ASN 119 - HN GLU- 18 4.762% * 0.5984% (0.37 0.02 0.02) = 0.598% HA THR 61 - HN GLU- 18 4.762% * 0.5826% (0.36 0.02 0.02) = 0.583% HA ASP- 36 - HN GLU- 107 4.762% * 0.5466% (0.34 0.02 0.02) = 0.547% HA TYR 83 - HN GLU- 18 4.762% * 0.5043% (0.31 0.02 0.32) = 0.504% HA LYS+ 120 - HN GLU- 107 4.762% * 0.4946% (0.31 0.02 0.02) = 0.495% HA ASP- 36 - HN GLU- 10 4.762% * 0.2521% (0.16 0.02 0.02) = 0.252% HA LYS+ 120 - HN GLU- 10 4.762% * 0.2281% (0.14 0.02 0.02) = 0.228% HA ASP- 36 - HN GLU- 18 4.762% * 0.2059% (0.13 0.02 0.02) = 0.206% HA LYS+ 120 - HN GLU- 18 4.762% * 0.1863% (0.12 0.02 0.02) = 0.186% Peak 247 (2.03, 8.47, 124.23 ppm): 51 chemical-shift based assignments, quality = 0.76, support = 1.79, residual support = 3.67: * O HB3 GLU- 107 - HN GLU- 107 1.961% * 69.3568% (1.00 10.0 1.64 3.53) = 69.357% kept O HB3 GLU- 10 - HN GLU- 10 1.961% * 23.6364% (0.28 10.0 2.19 3.00) = 23.636% kept HD3 PRO 52 - HN GLU- 18 1.961% * 2.7892% (0.14 1.0 4.69 18.64) = 2.789% kept HD3 PRO 52 - HN GLU- 10 1.961% * 0.8994% (0.17 1.0 1.23 1.32) = 0.899% HD3 PRO 52 - HN GLU- 107 1.961% * 0.8620% (0.37 1.0 0.55 0.02) = 0.862% HB VAL 105 - HN GLU- 107 1.961% * 0.7927% (0.28 1.0 0.67 0.02) = 0.793% HB3 GLU- 75 - HN GLU- 18 1.961% * 0.2106% (0.21 1.0 0.24 0.02) = 0.211% HB3 LYS+ 110 - HN GLU- 107 1.961% * 0.0816% (0.96 1.0 0.02 0.02) = 0.082% HB3 GLU- 45 - HN GLU- 107 1.961% * 0.0816% (0.96 1.0 0.02 0.02) = 0.082% HB VAL 62 - HN GLU- 107 1.961% * 0.0706% (0.83 1.0 0.02 0.02) = 0.071% HG3 PRO 86 - HN GLU- 107 1.961% * 0.0677% (0.80 1.0 0.02 0.02) = 0.068% HB2 LYS+ 44 - HN GLU- 107 1.961% * 0.0677% (0.80 1.0 0.02 0.02) = 0.068% HB2 PRO 112 - HN GLU- 107 1.961% * 0.0580% (0.68 1.0 0.02 0.02) = 0.058% HB3 GLU- 10 - HN GLU- 107 1.961% * 0.0513% (0.60 1.0 0.02 0.02) = 0.051% HB3 PRO 112 - HN GLU- 107 1.961% * 0.0513% (0.60 1.0 0.02 0.02) = 0.051% HG2 PRO 116 - HN GLU- 107 1.961% * 0.0478% (0.56 1.0 0.02 0.02) = 0.048% HB2 GLU- 45 - HN GLU- 107 1.961% * 0.0478% (0.56 1.0 0.02 0.02) = 0.048% HB3 GLU- 75 - HN GLU- 107 1.961% * 0.0464% (0.55 1.0 0.02 0.02) = 0.046% HG2 PRO 86 - HN GLU- 10 1.961% * 0.0435% (0.09 1.0 0.11 0.02) = 0.044% HB3 GLU- 107 - HN GLU- 10 1.961% * 0.0390% (0.46 1.0 0.02 0.02) = 0.039% HB3 LYS+ 110 - HN GLU- 10 1.961% * 0.0376% (0.44 1.0 0.02 0.02) = 0.038% HB3 GLU- 45 - HN GLU- 10 1.961% * 0.0376% (0.44 1.0 0.02 0.02) = 0.038% HG2 GLU- 64 - HN GLU- 107 1.961% * 0.0347% (0.41 1.0 0.02 0.02) = 0.035% HB VAL 62 - HN GLU- 10 1.961% * 0.0326% (0.38 1.0 0.02 0.02) = 0.033% HB3 GLU- 107 - HN GLU- 18 1.961% * 0.0318% (0.37 1.0 0.02 0.02) = 0.032% HG3 PRO 86 - HN GLU- 10 1.961% * 0.0312% (0.37 1.0 0.02 0.02) = 0.031% HB2 LYS+ 44 - HN GLU- 10 1.961% * 0.0312% (0.37 1.0 0.02 0.02) = 0.031% HB3 LYS+ 110 - HN GLU- 18 1.961% * 0.0307% (0.36 1.0 0.02 0.02) = 0.031% HB3 GLU- 45 - HN GLU- 18 1.961% * 0.0307% (0.36 1.0 0.02 0.02) = 0.031% HB2 PRO 112 - HN GLU- 10 1.961% * 0.0268% (0.32 1.0 0.02 0.02) = 0.027% HB VAL 62 - HN GLU- 18 1.961% * 0.0266% (0.31 1.0 0.02 0.02) = 0.027% HG3 PRO 86 - HN GLU- 18 1.961% * 0.0255% (0.30 1.0 0.02 0.02) = 0.025% HB2 LYS+ 44 - HN GLU- 18 1.961% * 0.0255% (0.30 1.0 0.02 0.02) = 0.025% HB3 PRO 112 - HN GLU- 10 1.961% * 0.0236% (0.28 1.0 0.02 0.02) = 0.024% HG2 PRO 116 - HN GLU- 10 1.961% * 0.0221% (0.26 1.0 0.02 0.02) = 0.022% HB2 GLU- 45 - HN GLU- 10 1.961% * 0.0221% (0.26 1.0 0.02 0.02) = 0.022% HB2 PRO 112 - HN GLU- 18 1.961% * 0.0219% (0.26 1.0 0.02 0.02) = 0.022% HB3 GLU- 75 - HN GLU- 10 1.961% * 0.0214% (0.25 1.0 0.02 0.02) = 0.021% HB2 HIS+ 14 - HN GLU- 107 1.961% * 0.0211% (0.25 1.0 0.02 0.02) = 0.021% HB3 GLU- 10 - HN GLU- 18 1.961% * 0.0193% (0.23 1.0 0.02 0.02) = 0.019% HB3 PRO 112 - HN GLU- 18 1.961% * 0.0193% (0.23 1.0 0.02 0.02) = 0.019% HB2 GLU- 45 - HN GLU- 18 1.961% * 0.0180% (0.21 1.0 0.02 0.02) = 0.018% HG2 PRO 116 - HN GLU- 18 1.961% * 0.0180% (0.21 1.0 0.02 0.02) = 0.018% HG2 PRO 86 - HN GLU- 107 1.961% * 0.0167% (0.20 1.0 0.02 0.02) = 0.017% HG2 GLU- 64 - HN GLU- 10 1.961% * 0.0160% (0.19 1.0 0.02 0.02) = 0.016% HG2 GLU- 64 - HN GLU- 18 1.961% * 0.0131% (0.15 1.0 0.02 0.02) = 0.013% HB VAL 105 - HN GLU- 10 1.961% * 0.0108% (0.13 1.0 0.02 0.02) = 0.011% HB2 HIS+ 14 - HN GLU- 10 1.961% * 0.0097% (0.11 1.0 0.02 0.02) = 0.010% HB VAL 105 - HN GLU- 18 1.961% * 0.0089% (0.10 1.0 0.02 0.02) = 0.009% HB2 HIS+ 14 - HN GLU- 18 1.961% * 0.0079% (0.09 1.0 0.02 0.02) = 0.008% HG2 PRO 86 - HN GLU- 18 1.961% * 0.0063% (0.07 1.0 0.02 0.02) = 0.006% Peak 248 (8.16, 8.47, 124.23 ppm): 15 chemical-shift based assignments, quality = 0.105, support = 1.48, residual support = 0.779: T HE22 GLN 16 - HN GLU- 18 6.667% * 47.4124% (0.05 10.00 2.50 1.42) = 47.412% kept T HE22 GLN 16 - HN GLU- 107 6.667% * 42.1766% (0.13 10.00 0.67 0.25) = 42.177% kept HN SER 41 - HN GLU- 10 6.667% * 4.4107% (0.45 1.00 0.21 0.02) = 4.411% kept HN SER 77 - HN GLU- 18 6.667% * 1.2898% (0.30 1.00 0.09 0.02) = 1.290% kept HN SER 41 - HN GLU- 107 6.667% * 0.9115% (0.98 1.00 0.02 0.02) = 0.912% HN LYS+ 120 - HN GLU- 10 6.667% * 0.8647% (0.22 1.00 0.08 0.02) = 0.865% HN SER 77 - HN GLU- 107 6.667% * 0.7446% (0.80 1.00 0.02 0.02) = 0.745% T HE22 GLN 16 - HN GLU- 10 6.667% * 0.5804% (0.06 10.00 0.02 0.02) = 0.580% HN LYS+ 120 - HN GLU- 107 6.667% * 0.4527% (0.48 1.00 0.02 0.02) = 0.453% HN SER 41 - HN GLU- 18 6.667% * 0.3434% (0.37 1.00 0.02 0.02) = 0.343% HN SER 77 - HN GLU- 10 6.667% * 0.3434% (0.37 1.00 0.02 0.02) = 0.343% HN LYS+ 120 - HN GLU- 18 6.667% * 0.1705% (0.18 1.00 0.02 0.02) = 0.171% HN ASN 119 - HN GLU- 107 6.667% * 0.1629% (0.17 1.00 0.02 0.02) = 0.163% HN ASN 119 - HN GLU- 10 6.667% * 0.0751% (0.08 1.00 0.02 0.02) = 0.075% HN ASN 119 - HN GLU- 18 6.667% * 0.0614% (0.07 1.00 0.02 0.02) = 0.061% Reference assignment not found: HN ALA 11 - HN GLU- 10 Not enough quality. 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): 14 chemical-shift based assignments, quality = 0.507, support = 0.785, residual support = 1.49: * HB3 GLU- 10 - HN ALA 11 7.143% * 44.4763% (0.64 1.19 2.91) = 44.476% kept HG3 PRO 86 - HN ALA 11 7.143% * 12.6506% (0.60 0.36 0.02) = 12.651% kept HB2 GLU- 45 - HN ALA 11 7.143% * 11.8097% (0.64 0.32 0.02) = 11.810% kept HG3 ARG+ 53 - HN ALA 11 7.143% * 11.4421% (0.26 0.74 0.18) = 11.442% kept HD3 PRO 52 - HN ALA 11 7.143% * 10.5588% (0.24 0.73 1.59) = 10.559% kept HB2 LYS+ 44 - HN ALA 11 7.143% * 2.9962% (0.16 0.32 0.02) = 2.996% kept HB3 GLU- 107 - HN ALA 11 7.143% * 1.9443% (0.39 0.09 0.02) = 1.944% kept HB3 GLU- 45 - HN ALA 11 7.143% * 1.3032% (0.29 0.08 0.02) = 1.303% kept HB VAL 62 - HN ALA 11 7.143% * 0.6918% (0.59 0.02 0.02) = 0.692% HB3 LYS+ 110 - HN ALA 11 7.143% * 0.5728% (0.49 0.02 0.02) = 0.573% HB3 GLU- 75 - HN ALA 11 7.143% * 0.5290% (0.45 0.02 0.02) = 0.529% HB2 PRO 112 - HN ALA 11 7.143% * 0.5131% (0.11 0.08 0.02) = 0.513% HB3 PRO 112 - HN ALA 11 7.143% * 0.3965% (0.09 0.08 0.02) = 0.397% HB3 LYS+ 120 - HN ALA 11 7.143% * 0.1156% (0.10 0.02 0.02) = 0.116% Peak 251 (4.21, 8.22, 124.30 ppm): 16 chemical-shift based assignments, quality = 0.594, support = 1.37, residual support = 7.15: O HA ALA 11 - HN ALA 11 6.250% * 89.9137% (0.62 10.0 1.43 7.67) = 89.914% kept HA GLU- 12 - HN ALA 11 6.250% * 6.4772% (0.53 1.0 1.19 3.35) = 6.477% kept HD3 PRO 52 - HN ALA 11 6.250% * 2.1613% (0.29 1.0 0.73 1.59) = 2.161% kept HB3 HIS+ 14 - HN ALA 11 6.250% * 0.5211% (0.64 1.0 0.08 0.02) = 0.521% HA GLU- 109 - HN ALA 11 6.250% * 0.1304% (0.64 1.0 0.02 0.02) = 0.130% HA ASP- 82 - HN ALA 11 6.250% * 0.1133% (0.55 1.0 0.02 0.02) = 0.113% HA LYS+ 44 - HN ALA 11 6.250% * 0.1077% (0.14 1.0 0.08 0.02) = 0.108% HB3 SER 49 - HN ALA 11 6.250% * 0.1046% (0.51 1.0 0.02 0.02) = 0.105% HA LYS+ 110 - HN ALA 11 6.250% * 0.0999% (0.49 1.0 0.02 0.02) = 0.100% HA ALA 42 - HN ALA 11 6.250% * 0.0949% (0.46 1.0 0.02 0.02) = 0.095% HA GLU- 64 - HN ALA 11 6.250% * 0.0793% (0.39 1.0 0.02 0.02) = 0.079% HA MET 126 - HN ALA 11 6.250% * 0.0446% (0.22 1.0 0.02 0.02) = 0.045% HA SER 49 - HN ALA 11 6.250% * 0.0446% (0.22 1.0 0.02 0.02) = 0.045% HA GLU- 54 - HN ALA 11 6.250% * 0.0403% (0.20 1.0 0.02 0.02) = 0.040% HA VAL 73 - HN ALA 11 6.250% * 0.0380% (0.19 1.0 0.02 0.02) = 0.038% HA HIS+ 8 - HN ALA 11 6.250% * 0.0291% (0.14 1.0 0.02 0.02) = 0.029% Peak 252 (1.35, 8.22, 124.30 ppm): 10 chemical-shift based assignments, quality = 0.408, support = 1.47, residual support = 7.58: O QB ALA 11 - HN ALA 11 10.000% * 98.8305% (0.41 10.0 1.49 7.67) = 98.830% kept HG3 LYS+ 20 - HN ALA 11 10.000% * 0.2036% (0.63 1.0 0.02 0.02) = 0.204% HG13 ILE 19 - HN ALA 11 10.000% * 0.1943% (0.60 1.0 0.02 0.02) = 0.194% HG3 ARG+ 22 - HN ALA 11 10.000% * 0.1896% (0.59 1.0 0.02 0.02) = 0.190% HB2 LEU 17 - HN ALA 11 10.000% * 0.1716% (0.53 1.0 0.02 0.02) = 0.172% QB ALA 91 - HN ALA 11 10.000% * 0.1570% (0.49 1.0 0.02 0.02) = 0.157% HG LEU 74 - HN ALA 11 10.000% * 0.1157% (0.36 1.0 0.02 0.02) = 0.116% HB3 LYS+ 20 - HN ALA 11 10.000% * 0.0701% (0.22 1.0 0.02 0.02) = 0.070% QG2 THR 39 - HN ALA 11 10.000% * 0.0360% (0.11 1.0 0.02 0.02) = 0.036% HB2 LYS+ 120 - HN ALA 11 10.000% * 0.0317% (0.10 1.0 0.02 0.02) = 0.032% Peak 253 (1.52, 8.30, 124.11 ppm): 22 chemical-shift based assignments, quality = 0.813, support = 1.33, residual support = 3.91: * HG LEU 9 - HN LEU 9 4.545% * 53.0256% (0.96 1.74 4.82) = 53.026% kept HG LEU 9 - HN HIS+ 8 4.545% * 31.8372% (0.86 1.17 2.02) = 31.837% kept HG3 PRO 52 - HN LEU 9 4.545% * 3.7652% (0.19 0.62 18.97) = 3.765% kept HG3 PRO 52 - HN HIS+ 8 4.545% * 2.2069% (0.17 0.41 0.11) = 2.207% kept HB3 LEU 23 - HN LEU 9 4.545% * 1.9420% (0.54 0.11 0.02) = 1.942% kept HB3 LEU 23 - HN HIS+ 8 4.545% * 1.8303% (0.48 0.12 0.02) = 1.830% kept HG LEU 74 - HN LEU 9 4.545% * 0.5759% (0.16 0.11 1.06) = 0.576% QG2 VAL 80 - HN LEU 9 4.545% * 0.5475% (0.86 0.02 0.02) = 0.547% HG LEU 43 - HN LEU 9 4.545% * 0.5295% (0.83 0.02 0.02) = 0.530% HG LEU 74 - HN HIS+ 8 4.545% * 0.5128% (0.14 0.11 0.02) = 0.513% QG2 VAL 80 - HN HIS+ 8 4.545% * 0.4876% (0.77 0.02 0.02) = 0.488% HG LEU 43 - HN HIS+ 8 4.545% * 0.4716% (0.74 0.02 0.02) = 0.472% HG3 LYS+ 72 - HN LEU 9 4.545% * 0.3456% (0.54 0.02 0.02) = 0.346% HD3 LYS+ 108 - HN LEU 9 4.545% * 0.3212% (0.51 0.02 0.02) = 0.321% HG3 LYS+ 72 - HN HIS+ 8 4.545% * 0.3078% (0.48 0.02 0.02) = 0.308% HD3 LYS+ 108 - HN HIS+ 8 4.545% * 0.2860% (0.45 0.02 0.02) = 0.286% HB2 LYS+ 72 - HN LEU 9 4.545% * 0.2737% (0.43 0.02 0.02) = 0.274% HB2 LYS+ 72 - HN HIS+ 8 4.545% * 0.2437% (0.38 0.02 0.02) = 0.244% QG2 THR 24 - HN LEU 9 4.545% * 0.1522% (0.24 0.02 0.02) = 0.152% QG2 THR 24 - HN HIS+ 8 4.545% * 0.1356% (0.21 0.02 0.02) = 0.136% HG13 ILE 29 - HN LEU 9 4.545% * 0.1069% (0.17 0.02 0.02) = 0.107% HG13 ILE 29 - HN HIS+ 8 4.545% * 0.0952% (0.15 0.02 0.02) = 0.095% Peak 254 (4.73, 8.30, 124.11 ppm): 14 chemical-shift based assignments, quality = 0.797, support = 2.4, residual support = 6.42: O HA HIS+ 7 - HN HIS+ 8 7.143% * 91.5747% (0.81 10.0 2.53 6.75) = 91.575% kept HA HIS+ 7 - HN LEU 9 7.143% * 5.8883% (0.91 1.0 1.15 0.02) = 5.888% kept HD3 PRO 52 - HN LEU 9 7.143% * 1.2519% (0.16 1.0 1.41 18.97) = 1.252% kept HD3 PRO 52 - HN HIS+ 8 7.143% * 0.7276% (0.14 1.0 0.92 0.11) = 0.728% HA PRO 31 - HN LEU 9 7.143% * 0.0831% (0.73 1.0 0.02 0.02) = 0.083% HA PRO 31 - HN HIS+ 8 7.143% * 0.0740% (0.65 1.0 0.02 0.02) = 0.074% HA MET 118 - HN LEU 9 7.143% * 0.0572% (0.51 1.0 0.02 0.02) = 0.057% HA HIS+ 5 - HN LEU 9 7.143% * 0.0529% (0.47 1.0 0.02 0.02) = 0.053% HA2 GLY 30 - HN LEU 9 7.143% * 0.0529% (0.47 1.0 0.02 0.02) = 0.053% HA MET 118 - HN HIS+ 8 7.143% * 0.0509% (0.45 1.0 0.02 0.02) = 0.051% HA VAL 40 - HN LEU 9 7.143% * 0.0487% (0.43 1.0 0.02 2.14) = 0.049% HA2 GLY 30 - HN HIS+ 8 7.143% * 0.0471% (0.42 1.0 0.02 0.02) = 0.047% HA HIS+ 5 - HN HIS+ 8 7.143% * 0.0471% (0.42 1.0 0.02 0.02) = 0.047% HA VAL 40 - HN HIS+ 8 7.143% * 0.0434% (0.38 1.0 0.02 0.02) = 0.043% Peak 255 (1.66, 8.30, 124.11 ppm): 28 chemical-shift based assignments, quality = 0.842, support = 2.17, residual support = 7.59: O HB2 HIS+ 8 - HN HIS+ 8 3.571% * 83.9960% (0.86 10.0 2.28 8.51) = 83.996% kept * HB2 HIS+ 8 - HN LEU 9 3.571% * 10.2471% (0.96 1.0 2.17 2.02) = 10.247% kept HB3 ARG+ 22 - HN LEU 9 3.571% * 1.4538% (0.83 1.0 0.36 0.56) = 1.454% kept HB3 ARG+ 22 - HN HIS+ 8 3.571% * 1.3701% (0.74 1.0 0.38 0.11) = 1.370% kept HD3 PRO 52 - HN LEU 9 3.571% * 1.1748% (0.17 1.0 1.41 18.97) = 1.175% kept HD3 PRO 52 - HN HIS+ 8 3.571% * 0.6828% (0.15 1.0 0.92 0.11) = 0.683% HG3 ARG+ 84 - HN LEU 9 3.571% * 0.0943% (0.96 1.0 0.02 0.02) = 0.094% HB3 MET 97 - HN LEU 9 3.571% * 0.0871% (0.89 1.0 0.02 0.02) = 0.087% HG3 ARG+ 84 - HN HIS+ 8 3.571% * 0.0840% (0.86 1.0 0.02 0.02) = 0.084% HD3 LYS+ 66 - HN LEU 9 3.571% * 0.0818% (0.83 1.0 0.02 0.02) = 0.082% HB3 MET 97 - HN HIS+ 8 3.571% * 0.0775% (0.79 1.0 0.02 0.02) = 0.078% HD3 LYS+ 66 - HN HIS+ 8 3.571% * 0.0729% (0.74 1.0 0.02 0.02) = 0.073% HG2 LYS+ 66 - HN LEU 9 3.571% * 0.0685% (0.70 1.0 0.02 0.02) = 0.068% HB3 MET 126 - HN LEU 9 3.571% * 0.0685% (0.70 1.0 0.02 0.02) = 0.068% HG2 LYS+ 66 - HN HIS+ 8 3.571% * 0.0610% (0.62 1.0 0.02 0.02) = 0.061% HB3 MET 126 - HN HIS+ 8 3.571% * 0.0610% (0.62 1.0 0.02 0.02) = 0.061% HB2 GLU- 18 - HN LEU 9 3.571% * 0.0496% (0.51 1.0 0.02 0.02) = 0.050% HB3 GLU- 18 - HN LEU 9 3.571% * 0.0459% (0.47 1.0 0.02 0.02) = 0.046% HB2 GLU- 18 - HN HIS+ 8 3.571% * 0.0442% (0.45 1.0 0.02 0.02) = 0.044% HB3 GLU- 18 - HN HIS+ 8 3.571% * 0.0409% (0.42 1.0 0.02 0.02) = 0.041% HB VAL 99 - HN LEU 9 3.571% * 0.0210% (0.21 1.0 0.02 0.02) = 0.021% HD3 LYS+ 55 - HN LEU 9 3.571% * 0.0210% (0.21 1.0 0.02 0.02) = 0.021% HD3 LYS+ 55 - HN HIS+ 8 3.571% * 0.0187% (0.19 1.0 0.02 0.02) = 0.019% HB VAL 99 - HN HIS+ 8 3.571% * 0.0187% (0.19 1.0 0.02 0.02) = 0.019% HD2 LYS+ 120 - HN LEU 9 3.571% * 0.0165% (0.17 1.0 0.02 0.02) = 0.017% HD2 LYS+ 120 - HN HIS+ 8 3.571% * 0.0147% (0.15 1.0 0.02 0.02) = 0.015% HG LEU 23 - HN LEU 9 3.571% * 0.0146% (0.15 1.0 0.02 0.02) = 0.015% HG LEU 23 - HN HIS+ 8 3.571% * 0.0130% (0.13 1.0 0.02 0.02) = 0.013% Peak 256 (4.24, 8.30, 124.11 ppm): 40 chemical-shift based assignments, quality = 0.869, support = 2.24, residual support = 5.84: * O HA HIS+ 8 - HN HIS+ 8 2.500% * 54.6331% (0.85 10.0 3.01 8.51) = 54.633% kept O HA HIS+ 8 - HN LEU 9 2.500% * 41.3258% (0.95 10.0 1.35 2.02) = 41.326% kept HD3 PRO 52 - HN LEU 9 2.500% * 1.8798% (0.41 1.0 1.41 18.97) = 1.880% kept HD3 PRO 52 - HN HIS+ 8 2.500% * 1.0925% (0.37 1.0 0.92 0.11) = 1.092% kept HA GLU- 54 - HN LEU 9 2.500% * 0.0586% (0.91 1.0 0.02 0.02) = 0.059% HA SER 49 - HN LEU 9 2.500% * 0.0571% (0.89 1.0 0.02 0.02) = 0.057% HA PRO 59 - HN LEU 9 2.500% * 0.0537% (0.83 1.0 0.02 0.22) = 0.054% HA GLU- 54 - HN HIS+ 8 2.500% * 0.0521% (0.81 1.0 0.02 0.02) = 0.052% HA LYS+ 108 - HN LEU 9 2.500% * 0.0517% (0.80 1.0 0.02 0.02) = 0.052% HA SER 49 - HN HIS+ 8 2.500% * 0.0509% (0.79 1.0 0.02 0.02) = 0.051% HA PRO 59 - HN HIS+ 8 2.500% * 0.0478% (0.74 1.0 0.02 0.02) = 0.048% HA LYS+ 108 - HN HIS+ 8 2.500% * 0.0460% (0.72 1.0 0.02 0.02) = 0.046% HA HIS+ 4 - HN LEU 9 2.500% * 0.0425% (0.66 1.0 0.02 0.02) = 0.043% HA HIS+ 4 - HN HIS+ 8 2.500% * 0.0379% (0.59 1.0 0.02 0.02) = 0.038% HA2 GLY 114 - HN LEU 9 2.500% * 0.0350% (0.54 1.0 0.02 0.02) = 0.035% HA ALA 42 - HN LEU 9 2.500% * 0.0350% (0.54 1.0 0.02 0.02) = 0.035% HA LYS+ 110 - HN LEU 9 2.500% * 0.0326% (0.51 1.0 0.02 0.02) = 0.033% HA2 GLY 114 - HN HIS+ 8 2.500% * 0.0312% (0.48 1.0 0.02 0.02) = 0.031% HA ALA 42 - HN HIS+ 8 2.500% * 0.0312% (0.48 1.0 0.02 0.02) = 0.031% HB3 SER 49 - HN LEU 9 2.500% * 0.0301% (0.47 1.0 0.02 0.02) = 0.030% HA LYS+ 110 - HN HIS+ 8 2.500% * 0.0290% (0.45 1.0 0.02 0.02) = 0.029% HA GLU- 56 - HN LEU 9 2.500% * 0.0278% (0.43 1.0 0.02 0.02) = 0.028% HA GLU- 12 - HN LEU 9 2.500% * 0.0278% (0.43 1.0 0.02 0.02) = 0.028% HB3 SER 49 - HN HIS+ 8 2.500% * 0.0268% (0.42 1.0 0.02 0.02) = 0.027% HA VAL 73 - HN LEU 9 2.500% * 0.0268% (0.42 1.0 0.02 0.02) = 0.027% HA GLU- 12 - HN HIS+ 8 2.500% * 0.0247% (0.38 1.0 0.02 0.02) = 0.025% HA GLU- 56 - HN HIS+ 8 2.500% * 0.0247% (0.38 1.0 0.02 0.02) = 0.025% HA VAL 73 - HN HIS+ 8 2.500% * 0.0239% (0.37 1.0 0.02 0.02) = 0.024% HA GLU- 18 - HN LEU 9 2.500% * 0.0232% (0.36 1.0 0.02 0.02) = 0.023% HA GLU- 18 - HN HIS+ 8 2.500% * 0.0207% (0.32 1.0 0.02 0.02) = 0.021% HA ALA 11 - HN LEU 9 2.500% * 0.0172% (0.27 1.0 0.02 0.02) = 0.017% HA GLU- 75 - HN LEU 9 2.500% * 0.0154% (0.24 1.0 0.02 0.02) = 0.015% HA ALA 11 - HN HIS+ 8 2.500% * 0.0153% (0.24 1.0 0.02 0.02) = 0.015% HA GLU- 75 - HN HIS+ 8 2.500% * 0.0137% (0.21 1.0 0.02 0.02) = 0.014% HB3 HIS+ 14 - HN LEU 9 2.500% * 0.0122% (0.19 1.0 0.02 0.02) = 0.012% HB3 HIS+ 14 - HN HIS+ 8 2.500% * 0.0109% (0.17 1.0 0.02 0.02) = 0.011% HA GLU- 109 - HN LEU 9 2.500% * 0.0096% (0.15 1.0 0.02 0.02) = 0.010% HA LYS+ 44 - HN LEU 9 2.500% * 0.0090% (0.14 1.0 0.02 0.02) = 0.009% HA GLU- 109 - HN HIS+ 8 2.500% * 0.0085% (0.13 1.0 0.02 0.02) = 0.009% HA LYS+ 44 - HN HIS+ 8 2.500% * 0.0081% (0.13 1.0 0.02 0.02) = 0.008% Peak 257 (1.76, 8.30, 124.11 ppm): 18 chemical-shift based assignments, quality = 0.749, support = 1.46, residual support = 5.14: * HB2 HIS+ 7 - HN HIS+ 8 5.556% * 51.0687% (0.86 2.01 6.75) = 51.069% kept HB2 HIS+ 7 - HN LEU 9 5.556% * 27.1220% (0.96 0.95 0.02) = 27.122% kept HD3 PRO 52 - HN LEU 9 5.556% * 8.8775% (0.21 1.41 18.97) = 8.877% kept HD3 PRO 52 - HN HIS+ 8 5.556% * 5.1594% (0.19 0.92 0.11) = 5.159% kept HB3 ARG+ 53 - HN LEU 9 5.556% * 2.6878% (0.54 0.17 0.02) = 2.688% kept HB3 ARG+ 53 - HN HIS+ 8 5.556% * 1.5754% (0.48 0.11 0.02) = 1.575% kept HB VAL 94 - HN LEU 9 5.556% * 0.5693% (0.96 0.02 0.02) = 0.569% HB2 ARG+ 84 - HN LEU 9 5.556% * 0.5693% (0.96 0.02 0.02) = 0.569% HB VAL 94 - HN HIS+ 8 5.556% * 0.5070% (0.85 0.02 0.02) = 0.507% HB2 ARG+ 84 - HN HIS+ 8 5.556% * 0.5070% (0.85 0.02 0.02) = 0.507% HG2 LYS+ 108 - HN LEU 9 5.556% * 0.3461% (0.58 0.02 0.02) = 0.346% HG2 LYS+ 108 - HN HIS+ 8 5.556% * 0.3082% (0.52 0.02 0.02) = 0.308% HB3 GLU- 50 - HN LEU 9 5.556% * 0.1586% (0.27 0.02 0.02) = 0.159% HB3 GLU- 50 - HN HIS+ 8 5.556% * 0.1413% (0.24 0.02 0.02) = 0.141% HB3 PRO 116 - HN LEU 9 5.556% * 0.1129% (0.19 0.02 0.02) = 0.113% HB3 PRO 116 - HN HIS+ 8 5.556% * 0.1006% (0.17 0.02 0.02) = 0.101% HG2 PRO 31 - HN LEU 9 5.556% * 0.0999% (0.17 0.02 0.02) = 0.100% HG2 PRO 31 - HN HIS+ 8 5.556% * 0.0890% (0.15 0.02 0.02) = 0.089% Peak 258 (3.05, 8.30, 124.11 ppm): 6 chemical-shift based assignments, quality = 0.872, support = 2.17, residual support = 8.22: O HB3 HIS+ 8 - HN HIS+ 8 16.667% * 80.2235% (0.86 10.0 2.28 8.51) = 80.223% kept * HB3 HIS+ 8 - HN LEU 9 16.667% * 9.7869% (0.96 1.0 2.17 2.02) = 9.787% kept HD3 PRO 52 - HN LEU 9 16.667% * 6.2762% (0.95 1.0 1.41 18.97) = 6.276% kept HD3 PRO 52 - HN HIS+ 8 16.667% * 3.6476% (0.85 1.0 0.92 0.11) = 3.648% kept HA1 GLY 58 - HN LEU 9 16.667% * 0.0349% (0.37 1.0 0.02 0.02) = 0.035% HA1 GLY 58 - HN HIS+ 8 16.667% * 0.0310% (0.33 1.0 0.02 0.02) = 0.031% Peak 259 (0.84, 8.30, 124.11 ppm): 32 chemical-shift based assignments, quality = 0.59, support = 0.046, residual support = 0.121: QG1 VAL 94 - HN HIS+ 8 3.125% * 10.7862% (0.45 0.11 0.02) = 10.786% kept HG LEU 74 - HN LEU 9 3.125% * 9.7468% (0.38 0.11 1.06) = 9.747% kept HG LEU 74 - HN HIS+ 8 3.125% * 8.6797% (0.34 0.11 0.02) = 8.680% kept QG2 VAL 13 - HN LEU 9 3.125% * 4.2216% (0.94 0.02 0.02) = 4.222% kept QD1 ILE 100 - HN LEU 9 3.125% * 4.2197% (0.94 0.02 0.02) = 4.220% kept HG2 LYS+ 117 - HN LEU 9 3.125% * 4.0741% (0.91 0.02 0.02) = 4.074% kept QD1 ILE 29 - HN LEU 9 3.125% * 3.8625% (0.86 0.02 0.02) = 3.863% kept QG2 VAL 13 - HN HIS+ 8 3.125% * 3.7594% (0.84 0.02 0.02) = 3.759% kept QD1 ILE 100 - HN HIS+ 8 3.125% * 3.7577% (0.84 0.02 0.02) = 3.758% kept HG2 LYS+ 117 - HN HIS+ 8 3.125% * 3.6281% (0.81 0.02 0.02) = 3.628% kept HG3 LYS+ 117 - HN LEU 9 3.125% * 3.5974% (0.80 0.02 0.02) = 3.597% kept QG1 VAL 13 - HN LEU 9 3.125% * 3.4487% (0.77 0.02 0.02) = 3.449% kept QD1 ILE 29 - HN HIS+ 8 3.125% * 3.4397% (0.77 0.02 0.02) = 3.440% kept HG3 LYS+ 117 - HN HIS+ 8 3.125% * 3.2036% (0.72 0.02 0.02) = 3.204% kept QG1 VAL 13 - HN HIS+ 8 3.125% * 3.0711% (0.69 0.02 0.02) = 3.071% kept HB ILE 101 - HN LEU 9 3.125% * 2.9584% (0.66 0.02 0.02) = 2.958% kept HB ILE 101 - HN HIS+ 8 3.125% * 2.6345% (0.59 0.02 0.02) = 2.635% kept HG2 LYS+ 113 - HN LEU 9 3.125% * 2.6123% (0.58 0.02 0.02) = 2.612% kept HG2 LYS+ 113 - HN HIS+ 8 3.125% * 2.3263% (0.52 0.02 0.02) = 2.326% kept QG1 VAL 94 - HN LEU 9 3.125% * 2.2659% (0.51 0.02 0.02) = 2.266% kept HG3 LYS+ 113 - HN LEU 9 3.125% * 1.7706% (0.40 0.02 0.02) = 1.771% kept HG3 LYS+ 113 - HN HIS+ 8 3.125% * 1.5768% (0.35 0.02 0.02) = 1.577% kept QD1 LEU 90 - HN LEU 9 3.125% * 1.3293% (0.30 0.02 0.02) = 1.329% kept QD2 LEU 17 - HN LEU 9 3.125% * 1.3293% (0.30 0.02 0.02) = 1.329% kept QG2 ILE 100 - HN LEU 9 3.125% * 1.1975% (0.27 0.02 0.02) = 1.197% kept QD2 LEU 17 - HN HIS+ 8 3.125% * 1.1838% (0.26 0.02 0.02) = 1.184% kept QD1 LEU 90 - HN HIS+ 8 3.125% * 1.1838% (0.26 0.02 0.02) = 1.184% kept QG2 ILE 100 - HN HIS+ 8 3.125% * 1.0664% (0.24 0.02 0.02) = 1.066% kept QD2 LEU 90 - HN LEU 9 3.125% * 0.9589% (0.21 0.02 0.02) = 0.959% QD2 LEU 90 - HN HIS+ 8 3.125% * 0.8539% (0.19 0.02 0.02) = 0.854% HG3 LYS+ 111 - HN LEU 9 3.125% * 0.6645% (0.15 0.02 0.02) = 0.665% HG3 LYS+ 111 - HN HIS+ 8 3.125% * 0.5918% (0.13 0.02 0.02) = 0.592% Not enough support, support cutoff is 0.35 Peak unassigned. Peak 260 (1.53, 8.29, 124.01 ppm): 24 chemical-shift based assignments, quality = 0.466, support = 1.5, residual support = 4.09: * O HB3 LEU 9 - HN LEU 9 4.167% * 57.0011% (0.27 10.0 1.58 4.82) = 57.001% kept HG LEU 9 - HN LEU 9 4.167% * 20.2141% (0.88 1.0 1.74 4.82) = 20.214% kept HG LEU 9 - HN HIS+ 8 4.167% * 12.5120% (0.80 1.0 1.17 2.02) = 12.512% kept HB3 LEU 9 - HN HIS+ 8 4.167% * 5.6611% (0.25 1.0 1.71 2.02) = 5.661% kept HB3 LEU 23 - HN LEU 9 4.167% * 1.2179% (0.82 1.0 0.11 0.02) = 1.218% kept HB3 LEU 23 - HN HIS+ 8 4.167% * 1.1833% (0.75 1.0 0.12 0.02) = 1.183% kept QG2 VAL 80 - HN LEU 9 4.167% * 0.2595% (0.98 1.0 0.02 0.02) = 0.259% QG2 VAL 80 - HN HIS+ 8 4.167% * 0.2382% (0.90 1.0 0.02 0.02) = 0.238% HG LEU 74 - HN LEU 9 4.167% * 0.2297% (0.15 1.0 0.11 1.06) = 0.230% HG LEU 74 - HN HIS+ 8 4.167% * 0.2109% (0.14 1.0 0.11 0.02) = 0.211% HG LEU 43 - HN LEU 9 4.167% * 0.1574% (0.59 1.0 0.02 0.02) = 0.157% HG LEU 43 - HN HIS+ 8 4.167% * 0.1445% (0.54 1.0 0.02 0.02) = 0.144% QG2 THR 24 - HN LEU 9 4.167% * 0.1263% (0.48 1.0 0.02 0.02) = 0.126% QG2 THR 24 - HN HIS+ 8 4.167% * 0.1160% (0.44 1.0 0.02 0.02) = 0.116% HG13 ILE 29 - HN LEU 9 4.167% * 0.0974% (0.37 1.0 0.02 0.02) = 0.097% HG13 ILE 29 - HN HIS+ 8 4.167% * 0.0894% (0.34 1.0 0.02 0.02) = 0.089% HG3 LYS+ 72 - HN LEU 9 4.167% * 0.0801% (0.30 1.0 0.02 0.02) = 0.080% HG3 LYS+ 72 - HN HIS+ 8 4.167% * 0.0735% (0.28 1.0 0.02 0.02) = 0.074% HB3 LEU 90 - HN LEU 9 4.167% * 0.0721% (0.27 1.0 0.02 0.02) = 0.072% HD3 LYS+ 108 - HN LEU 9 4.167% * 0.0721% (0.27 1.0 0.02 0.02) = 0.072% HD3 LYS+ 108 - HN HIS+ 8 4.167% * 0.0662% (0.25 1.0 0.02 0.02) = 0.066% HB3 LEU 90 - HN HIS+ 8 4.167% * 0.0662% (0.25 1.0 0.02 0.02) = 0.066% HB2 LYS+ 72 - HN LEU 9 4.167% * 0.0578% (0.22 1.0 0.02 0.02) = 0.058% HB2 LYS+ 72 - HN HIS+ 8 4.167% * 0.0530% (0.20 1.0 0.02 0.02) = 0.053% Peak 261 (8.29, 8.29, 124.01 ppm): 2 diagonal assignments: * HN LEU 9 - HN LEU 9 (0.97) kept HN HIS+ 8 - HN HIS+ 8 (0.78) kept Peak 262 (4.58, 8.29, 124.01 ppm): 10 chemical-shift based assignments, quality = 0.944, support = 1.57, residual support = 4.76: * O HA LEU 9 - HN LEU 9 10.000% * 88.1562% (0.98 10.0 1.58 4.82) = 88.156% kept HA LEU 9 - HN HIS+ 8 10.000% * 8.5586% (0.90 1.0 1.67 2.02) = 8.559% kept HD3 PRO 52 - HN LEU 9 10.000% * 1.7884% (0.22 1.0 1.41 18.97) = 1.788% kept HD3 PRO 52 - HN HIS+ 8 10.000% * 1.0715% (0.20 1.0 0.92 0.11) = 1.072% kept HA ASP- 25 - HN LEU 9 10.000% * 0.1077% (0.94 1.0 0.02 0.02) = 0.108% HA ASP- 25 - HN HIS+ 8 10.000% * 0.0989% (0.87 1.0 0.02 0.02) = 0.099% HA LYS+ 72 - HN LEU 9 10.000% * 0.0722% (0.63 1.0 0.02 0.02) = 0.072% HA LYS+ 72 - HN HIS+ 8 10.000% * 0.0663% (0.58 1.0 0.02 0.02) = 0.066% HA HIS+ 6 - HN LEU 9 10.000% * 0.0419% (0.37 1.0 0.02 0.02) = 0.042% HA HIS+ 6 - HN HIS+ 8 10.000% * 0.0384% (0.34 1.0 0.02 0.02) = 0.038% Peak 263 (4.74, 8.29, 124.01 ppm): 14 chemical-shift based assignments, quality = 0.874, support = 2.4, residual support = 6.42: * O HA HIS+ 7 - HN HIS+ 8 7.143% * 91.8556% (0.89 10.0 2.53 6.75) = 91.856% kept HA HIS+ 7 - HN LEU 9 7.143% * 5.7293% (0.97 1.0 1.15 0.02) = 5.729% kept HD3 PRO 52 - HN LEU 9 7.143% * 1.1437% (0.16 1.0 1.41 18.97) = 1.144% kept HD3 PRO 52 - HN HIS+ 8 7.143% * 0.6853% (0.14 1.0 0.92 0.11) = 0.685% HA MET 118 - HN LEU 9 7.143% * 0.0808% (0.78 1.0 0.02 0.02) = 0.081% HA HIS+ 5 - HN LEU 9 7.143% * 0.0771% (0.75 1.0 0.02 0.02) = 0.077% HA MET 118 - HN HIS+ 8 7.143% * 0.0742% (0.72 1.0 0.02 0.02) = 0.074% HA VAL 40 - HN LEU 9 7.143% * 0.0733% (0.71 1.0 0.02 2.14) = 0.073% HA HIS+ 5 - HN HIS+ 8 7.143% * 0.0708% (0.69 1.0 0.02 0.02) = 0.071% HA VAL 40 - HN HIS+ 8 7.143% * 0.0673% (0.65 1.0 0.02 0.02) = 0.067% HA PRO 31 - HN LEU 9 7.143% * 0.0491% (0.48 1.0 0.02 0.02) = 0.049% HA PRO 31 - HN HIS+ 8 7.143% * 0.0451% (0.44 1.0 0.02 0.02) = 0.045% HA2 GLY 30 - HN LEU 9 7.143% * 0.0252% (0.24 1.0 0.02 0.02) = 0.025% HA2 GLY 30 - HN HIS+ 8 7.143% * 0.0231% (0.22 1.0 0.02 0.02) = 0.023% Peak 264 (1.79, 8.29, 124.01 ppm): 36 chemical-shift based assignments, quality = 0.682, support = 1.4, residual support = 5.49: * HB3 HIS+ 7 - HN HIS+ 8 2.778% * 54.2582% (0.90 2.08 6.75) = 54.258% kept HB3 HIS+ 7 - HN LEU 9 2.778% * 15.2361% (0.98 0.54 0.02) = 15.236% kept HD3 PRO 52 - HN LEU 9 2.778% * 9.5567% (0.23 1.41 18.97) = 9.557% kept HD3 PRO 52 - HN HIS+ 8 2.778% * 5.7259% (0.21 0.92 0.11) = 5.726% kept HB3 ARG+ 53 - HN LEU 9 2.778% * 1.9481% (0.40 0.17 0.02) = 1.948% kept HB3 ARG+ 53 - HN HIS+ 8 2.778% * 1.1771% (0.37 0.11 0.02) = 1.177% kept HB2 LYS+ 117 - HN LEU 9 2.778% * 0.5682% (0.97 0.02 0.02) = 0.568% HB3 LYS+ 113 - HN LEU 9 2.778% * 0.5682% (0.97 0.02 0.02) = 0.568% HB3 LYS+ 108 - HN LEU 9 2.778% * 0.5645% (0.97 0.02 0.02) = 0.564% HD2 LYS+ 110 - HN LEU 9 2.778% * 0.5582% (0.96 0.02 0.02) = 0.558% HB3 LYS+ 117 - HN LEU 9 2.778% * 0.5582% (0.96 0.02 0.02) = 0.558% HB3 LYS+ 63 - HN LEU 9 2.778% * 0.5496% (0.94 0.02 0.02) = 0.550% HB3 LYS+ 111 - HN LEU 9 2.778% * 0.5257% (0.90 0.02 0.02) = 0.526% HB3 LYS+ 44 - HN LEU 9 2.778% * 0.5257% (0.90 0.02 0.02) = 0.526% HB2 LYS+ 117 - HN HIS+ 8 2.778% * 0.5217% (0.89 0.02 0.02) = 0.522% HB3 LYS+ 113 - HN HIS+ 8 2.778% * 0.5217% (0.89 0.02 0.02) = 0.522% HB3 LYS+ 108 - HN HIS+ 8 2.778% * 0.5182% (0.89 0.02 0.02) = 0.518% HD2 LYS+ 110 - HN HIS+ 8 2.778% * 0.5125% (0.88 0.02 0.02) = 0.512% HB3 LYS+ 117 - HN HIS+ 8 2.778% * 0.5125% (0.88 0.02 0.02) = 0.512% HB3 LYS+ 63 - HN HIS+ 8 2.778% * 0.5046% (0.87 0.02 0.02) = 0.505% HG2 PRO 31 - HN LEU 9 2.778% * 0.4940% (0.85 0.02 0.02) = 0.494% HB3 LYS+ 111 - HN HIS+ 8 2.778% * 0.4826% (0.83 0.02 0.02) = 0.483% HB3 LYS+ 44 - HN HIS+ 8 2.778% * 0.4826% (0.83 0.02 0.02) = 0.483% HB3 PRO 116 - HN LEU 9 2.778% * 0.4757% (0.82 0.02 0.02) = 0.476% HG2 PRO 31 - HN HIS+ 8 2.778% * 0.4535% (0.78 0.02 0.02) = 0.454% HB3 PRO 116 - HN HIS+ 8 2.778% * 0.4367% (0.75 0.02 0.02) = 0.437% HB2 GLU- 109 - HN LEU 9 2.778% * 0.2772% (0.48 0.02 0.02) = 0.277% HB2 GLU- 109 - HN HIS+ 8 2.778% * 0.2545% (0.44 0.02 0.02) = 0.254% HG2 LYS+ 108 - HN LEU 9 2.778% * 0.2137% (0.37 0.02 0.02) = 0.214% HD3 LYS+ 72 - HN LEU 9 2.778% * 0.2137% (0.37 0.02 0.02) = 0.214% HG2 LYS+ 108 - HN HIS+ 8 2.778% * 0.1962% (0.34 0.02 0.02) = 0.196% HD3 LYS+ 72 - HN HIS+ 8 2.778% * 0.1962% (0.34 0.02 0.02) = 0.196% HD3 LYS+ 117 - HN LEU 9 2.778% * 0.1268% (0.22 0.02 0.02) = 0.127% HD3 LYS+ 117 - HN HIS+ 8 2.778% * 0.1164% (0.20 0.02 0.02) = 0.116% HB VAL 73 - HN LEU 9 2.778% * 0.0879% (0.15 0.02 0.02) = 0.088% HB VAL 73 - HN HIS+ 8 2.778% * 0.0807% (0.14 0.02 0.02) = 0.081% Peak 265 (4.23, 8.29, 124.01 ppm): 40 chemical-shift based assignments, quality = 0.904, support = 2.25, residual support = 5.88: O HA HIS+ 8 - HN HIS+ 8 2.500% * 55.3612% (0.89 10.0 3.01 8.51) = 55.361% kept * O HA HIS+ 8 - HN LEU 9 2.500% * 40.6206% (0.97 10.0 1.35 2.02) = 40.621% kept HD3 PRO 52 - HN LEU 9 2.500% * 1.8442% (0.42 1.0 1.41 18.97) = 1.844% kept HD3 PRO 52 - HN HIS+ 8 2.500% * 1.1049% (0.39 1.0 0.92 0.11) = 1.105% kept HA GLU- 54 - HN LEU 9 2.500% * 0.0599% (0.97 1.0 0.02 0.02) = 0.060% HA SER 49 - HN LEU 9 2.500% * 0.0592% (0.96 1.0 0.02 0.02) = 0.059% HA GLU- 54 - HN HIS+ 8 2.500% * 0.0550% (0.89 1.0 0.02 0.02) = 0.055% HA SER 49 - HN HIS+ 8 2.500% * 0.0544% (0.88 1.0 0.02 0.02) = 0.054% HA PRO 59 - HN LEU 9 2.500% * 0.0462% (0.75 1.0 0.02 0.22) = 0.046% HA LYS+ 108 - HN LEU 9 2.500% * 0.0439% (0.71 1.0 0.02 0.02) = 0.044% HA PRO 59 - HN HIS+ 8 2.500% * 0.0424% (0.69 1.0 0.02 0.02) = 0.042% HA ALA 42 - HN LEU 9 2.500% * 0.0415% (0.67 1.0 0.02 0.02) = 0.042% HA LYS+ 108 - HN HIS+ 8 2.500% * 0.0403% (0.65 1.0 0.02 0.02) = 0.040% HA LYS+ 110 - HN LEU 9 2.500% * 0.0391% (0.63 1.0 0.02 0.02) = 0.039% HA ALA 42 - HN HIS+ 8 2.500% * 0.0381% (0.62 1.0 0.02 0.02) = 0.038% HB3 SER 49 - HN LEU 9 2.500% * 0.0367% (0.59 1.0 0.02 0.02) = 0.037% HA LYS+ 110 - HN HIS+ 8 2.500% * 0.0359% (0.58 1.0 0.02 0.02) = 0.036% HA HIS+ 4 - HN LEU 9 2.500% * 0.0342% (0.55 1.0 0.02 0.02) = 0.034% HA GLU- 12 - HN LEU 9 2.500% * 0.0342% (0.55 1.0 0.02 0.02) = 0.034% HB3 SER 49 - HN HIS+ 8 2.500% * 0.0337% (0.54 1.0 0.02 0.02) = 0.034% HA GLU- 12 - HN HIS+ 8 2.500% * 0.0314% (0.51 1.0 0.02 0.02) = 0.031% HA HIS+ 4 - HN HIS+ 8 2.500% * 0.0314% (0.51 1.0 0.02 0.02) = 0.031% HA2 GLY 114 - HN LEU 9 2.500% * 0.0271% (0.44 1.0 0.02 0.02) = 0.027% HA VAL 73 - HN LEU 9 2.500% * 0.0252% (0.41 1.0 0.02 0.02) = 0.025% HA2 GLY 114 - HN HIS+ 8 2.500% * 0.0249% (0.40 1.0 0.02 0.02) = 0.025% HA VAL 73 - HN HIS+ 8 2.500% * 0.0231% (0.37 1.0 0.02 0.02) = 0.023% HA ALA 11 - HN LEU 9 2.500% * 0.0227% (0.37 1.0 0.02 0.02) = 0.023% HA ALA 11 - HN HIS+ 8 2.500% * 0.0208% (0.34 1.0 0.02 0.02) = 0.021% HA GLU- 56 - HN LEU 9 2.500% * 0.0206% (0.33 1.0 0.02 0.02) = 0.021% HA GLU- 56 - HN HIS+ 8 2.500% * 0.0189% (0.31 1.0 0.02 0.02) = 0.019% HB3 HIS+ 14 - HN LEU 9 2.500% * 0.0168% (0.27 1.0 0.02 0.02) = 0.017% HA GLU- 18 - HN LEU 9 2.500% * 0.0168% (0.27 1.0 0.02 0.02) = 0.017% HA GLU- 18 - HN HIS+ 8 2.500% * 0.0154% (0.25 1.0 0.02 0.02) = 0.015% HB3 HIS+ 14 - HN HIS+ 8 2.500% * 0.0154% (0.25 1.0 0.02 0.02) = 0.015% HA GLU- 109 - HN LEU 9 2.500% * 0.0135% (0.22 1.0 0.02 0.02) = 0.013% HA GLU- 109 - HN HIS+ 8 2.500% * 0.0124% (0.20 1.0 0.02 0.02) = 0.012% HA GLU- 75 - HN LEU 9 2.500% * 0.0106% (0.17 1.0 0.02 0.02) = 0.011% HA GLU- 75 - HN HIS+ 8 2.500% * 0.0097% (0.16 1.0 0.02 0.02) = 0.010% HA LYS+ 44 - HN LEU 9 2.500% * 0.0092% (0.15 1.0 0.02 0.02) = 0.009% HA LYS+ 44 - HN HIS+ 8 2.500% * 0.0085% (0.14 1.0 0.02 0.02) = 0.008% Peak 266 (8.03, 8.03, 123.92 ppm): 2 diagonal assignments: * HN ILE 19 - HN ILE 19 (0.95) kept HE22 GLN 16 - HE22 GLN 16 (0.09) kept Peak 267 (1.36, 8.03, 123.92 ppm): 22 chemical-shift based assignments, quality = 0.593, support = 1.17, residual support = 12.1: * HG13 ILE 19 - HN ILE 19 4.545% * 20.9564% (0.99 0.75 24.97) = 20.956% kept HG LEU 74 - HN ILE 19 4.545% * 14.8592% (0.54 0.97 0.22) = 14.859% kept HB3 LYS+ 20 - HN ILE 19 4.545% * 11.4871% (0.52 0.78 13.20) = 11.487% kept QB ALA 91 - HN ILE 19 4.545% * 10.3290% (0.91 0.40 0.02) = 10.329% kept HG3 LYS+ 20 - HN ILE 19 4.545% * 10.0272% (0.89 0.40 13.20) = 10.027% kept HB2 LEU 17 - HE22 GLN 16 4.545% * 9.8221% (0.08 4.28 22.84) = 9.822% kept HB2 LYS+ 20 - HN ILE 19 4.545% * 7.4472% (0.25 1.07 13.20) = 7.447% kept HG LEU 74 - HE22 GLN 16 4.545% * 5.8986% (0.07 3.03 12.10) = 5.899% kept HB2 LEU 17 - HN ILE 19 4.545% * 4.4913% (0.64 0.25 0.63) = 4.491% kept HG13 ILE 19 - HE22 GLN 16 4.545% * 2.0456% (0.13 0.58 1.44) = 2.046% kept QG2 THR 39 - HE22 GLN 16 4.545% * 0.9537% (0.04 0.87 3.08) = 0.954% HG3 ARG+ 22 - HN ILE 19 4.545% * 0.5576% (0.99 0.02 0.11) = 0.558% QB ALA 91 - HE22 GLN 16 4.545% * 0.3054% (0.12 0.09 0.02) = 0.305% QB ALA 11 - HN ILE 19 4.545% * 0.2505% (0.44 0.02 0.02) = 0.251% QG2 THR 39 - HN ILE 19 4.545% * 0.1725% (0.31 0.02 0.02) = 0.172% HB2 LYS+ 120 - HN ILE 19 4.545% * 0.1554% (0.27 0.02 0.02) = 0.155% HG3 ARG+ 22 - HE22 GLN 16 4.545% * 0.0708% (0.13 0.02 0.02) = 0.071% HG3 LYS+ 20 - HE22 GLN 16 4.545% * 0.0637% (0.11 0.02 0.02) = 0.064% HB3 LYS+ 20 - HE22 GLN 16 4.545% * 0.0373% (0.07 0.02 0.02) = 0.037% QB ALA 11 - HE22 GLN 16 4.545% * 0.0318% (0.06 0.02 0.02) = 0.032% HB2 LYS+ 120 - HE22 GLN 16 4.545% * 0.0197% (0.03 0.02 0.15) = 0.020% HB2 LYS+ 20 - HE22 GLN 16 4.545% * 0.0177% (0.03 0.02 0.02) = 0.018% Peak 268 (9.07, 8.43, 123.73 ppm): 4 chemical-shift based assignments, quality = 0.973, support = 3.56, residual support = 17.3: * T HN GLU- 54 - HN ARG+ 53 25.000% * 98.8285% (0.98 10.00 3.60 17.54) = 98.828% kept T HN GLU- 54 - HN CYS 123 25.000% * 0.9799% (0.98 10.00 0.02 0.02) = 0.980% HN LYS+ 66 - HN ARG+ 53 25.000% * 0.0962% (0.96 1.00 0.02 0.02) = 0.096% HN LYS+ 66 - HN CYS 123 25.000% * 0.0954% (0.95 1.00 0.02 0.02) = 0.095% Peak 269 (8.43, 8.43, 123.73 ppm): 2 diagonal assignments: * HN CYS 123 - HN CYS 123 (0.97) kept HN ARG+ 53 - HN ARG+ 53 (0.96) kept Peak 270 (1.77, 8.43, 123.73 ppm): 34 chemical-shift based assignments, quality = 0.932, support = 2.71, residual support = 8.92: * O HB3 ARG+ 53 - HN ARG+ 53 2.941% * 93.5590% (0.98 10.0 2.65 8.40) = 93.559% kept HD3 PRO 52 - HN ARG+ 53 2.941% * 5.0030% (0.23 1.0 4.66 21.15) = 5.003% kept HG2 LYS+ 108 - HN ARG+ 53 2.941% * 0.0942% (0.99 1.0 0.02 0.02) = 0.094% HG2 LYS+ 108 - HN CYS 123 2.941% * 0.0934% (0.98 1.0 0.02 0.02) = 0.093% HB3 ARG+ 53 - HN CYS 123 2.941% * 0.0928% (0.98 1.0 0.02 0.02) = 0.093% HB2 ARG+ 84 - HN ARG+ 53 2.941% * 0.0648% (0.68 1.0 0.02 0.02) = 0.065% HB3 PRO 116 - HN ARG+ 53 2.941% * 0.0648% (0.68 1.0 0.02 0.02) = 0.065% HB2 ARG+ 84 - HN CYS 123 2.941% * 0.0643% (0.68 1.0 0.02 0.02) = 0.064% HB3 PRO 116 - HN CYS 123 2.941% * 0.0643% (0.68 1.0 0.02 0.02) = 0.064% HB2 HIS+ 7 - HN ARG+ 53 2.941% * 0.0611% (0.64 1.0 0.02 0.02) = 0.061% HG2 PRO 31 - HN ARG+ 53 2.941% * 0.0611% (0.64 1.0 0.02 0.02) = 0.061% HG2 PRO 31 - HN CYS 123 2.941% * 0.0605% (0.64 1.0 0.02 0.02) = 0.061% HB2 HIS+ 7 - HN CYS 123 2.941% * 0.0605% (0.64 1.0 0.02 0.02) = 0.061% HB VAL 94 - HN ARG+ 53 2.941% * 0.0573% (0.60 1.0 0.02 0.02) = 0.057% HB VAL 94 - HN CYS 123 2.941% * 0.0568% (0.60 1.0 0.02 0.02) = 0.057% HB3 LYS+ 63 - HN ARG+ 53 2.941% * 0.0459% (0.48 1.0 0.02 0.02) = 0.046% HB3 LYS+ 63 - HN CYS 123 2.941% * 0.0456% (0.48 1.0 0.02 0.02) = 0.046% HD2 LYS+ 110 - HN ARG+ 53 2.941% * 0.0423% (0.45 1.0 0.02 0.02) = 0.042% HD2 LYS+ 110 - HN CYS 123 2.941% * 0.0420% (0.44 1.0 0.02 0.02) = 0.042% HB3 HIS+ 7 - HN ARG+ 53 2.941% * 0.0322% (0.34 1.0 0.02 0.02) = 0.032% HB3 HIS+ 7 - HN CYS 123 2.941% * 0.0319% (0.34 1.0 0.02 0.02) = 0.032% HB3 LYS+ 113 - HN ARG+ 53 2.941% * 0.0291% (0.31 1.0 0.02 0.02) = 0.029% HB2 LYS+ 117 - HN ARG+ 53 2.941% * 0.0291% (0.31 1.0 0.02 0.02) = 0.029% HB3 LYS+ 113 - HN CYS 123 2.941% * 0.0289% (0.30 1.0 0.02 0.02) = 0.029% HB2 LYS+ 117 - HN CYS 123 2.941% * 0.0289% (0.30 1.0 0.02 0.02) = 0.029% HB3 LYS+ 108 - HN ARG+ 53 2.941% * 0.0262% (0.28 1.0 0.02 0.02) = 0.026% HB3 LYS+ 108 - HN CYS 123 2.941% * 0.0260% (0.27 1.0 0.02 0.02) = 0.026% HB3 LYS+ 117 - HN ARG+ 53 2.941% * 0.0235% (0.25 1.0 0.02 0.02) = 0.024% HB3 LYS+ 117 - HN CYS 123 2.941% * 0.0233% (0.25 1.0 0.02 0.02) = 0.023% HD3 PRO 52 - HN CYS 123 2.941% * 0.0213% (0.22 1.0 0.02 0.02) = 0.021% HB3 LYS+ 111 - HN ARG+ 53 2.941% * 0.0165% (0.17 1.0 0.02 0.02) = 0.017% HB3 LYS+ 44 - HN ARG+ 53 2.941% * 0.0165% (0.17 1.0 0.02 0.02) = 0.017% HB3 LYS+ 44 - HN CYS 123 2.941% * 0.0164% (0.17 1.0 0.02 0.02) = 0.016% HB3 LYS+ 111 - HN CYS 123 2.941% * 0.0164% (0.17 1.0 0.02 0.02) = 0.016% Peak 271 (2.23, 8.43, 123.73 ppm): 28 chemical-shift based assignments, quality = 0.916, support = 3.26, residual support = 20.8: * O HB3 PRO 52 - HN ARG+ 53 3.571% * 86.4331% (0.99 10.0 3.18 21.15) = 86.433% kept HD3 PRO 52 - HN ARG+ 53 3.571% * 10.2439% (0.51 1.0 4.66 21.15) = 10.244% kept HG3 GLU- 54 - HN ARG+ 53 3.571% * 1.9343% (0.31 1.0 1.45 17.54) = 1.934% kept HB3 PRO 52 - HN CYS 123 3.571% * 0.0857% (0.98 1.0 0.02 0.02) = 0.086% HG3 MET 118 - HN ARG+ 53 3.571% * 0.0847% (0.97 1.0 0.02 0.02) = 0.085% HG3 MET 118 - HN CYS 123 3.571% * 0.0840% (0.97 1.0 0.02 0.02) = 0.084% HG3 GLU- 75 - HN ARG+ 53 3.571% * 0.0798% (0.92 1.0 0.02 0.02) = 0.080% HG3 GLU- 75 - HN CYS 123 3.571% * 0.0791% (0.91 1.0 0.02 0.02) = 0.079% HG3 GLU- 107 - HN ARG+ 53 3.571% * 0.0750% (0.86 1.0 0.02 0.02) = 0.075% HG3 GLU- 107 - HN CYS 123 3.571% * 0.0743% (0.85 1.0 0.02 0.02) = 0.074% HB2 GLU- 50 - HN ARG+ 53 3.571% * 0.0722% (0.83 1.0 0.02 0.02) = 0.072% HB2 GLU- 50 - HN CYS 123 3.571% * 0.0716% (0.82 1.0 0.02 0.02) = 0.072% HG3 GLU- 109 - HN ARG+ 53 3.571% * 0.0628% (0.72 1.0 0.02 0.02) = 0.063% HG3 GLU- 109 - HN CYS 123 3.571% * 0.0622% (0.72 1.0 0.02 0.02) = 0.062% HG3 GLU- 10 - HN ARG+ 53 3.571% * 0.0594% (0.68 1.0 0.02 0.02) = 0.059% HG3 GLU- 10 - HN CYS 123 3.571% * 0.0589% (0.68 1.0 0.02 0.02) = 0.059% HG3 MET 126 - HN ARG+ 53 3.571% * 0.0559% (0.64 1.0 0.02 0.02) = 0.056% HG2 GLU- 56 - HN ARG+ 53 3.571% * 0.0559% (0.64 1.0 0.02 0.02) = 0.056% HG3 MET 126 - HN CYS 123 3.571% * 0.0554% (0.64 1.0 0.02 0.02) = 0.055% HG2 GLU- 56 - HN CYS 123 3.571% * 0.0554% (0.64 1.0 0.02 0.02) = 0.055% HD3 PRO 52 - HN CYS 123 3.571% * 0.0436% (0.50 1.0 0.02 0.02) = 0.044% HA1 GLY 58 - HN ARG+ 53 3.571% * 0.0324% (0.37 1.0 0.02 0.02) = 0.032% HA1 GLY 58 - HN CYS 123 3.571% * 0.0321% (0.37 1.0 0.02 0.02) = 0.032% HG3 GLU- 54 - HN CYS 123 3.571% * 0.0265% (0.30 1.0 0.02 0.02) = 0.026% HB VAL 80 - HN ARG+ 53 3.571% * 0.0240% (0.28 1.0 0.02 0.02) = 0.024% HB VAL 80 - HN CYS 123 3.571% * 0.0238% (0.27 1.0 0.02 0.02) = 0.024% HB2 LYS+ 113 - HN ARG+ 53 3.571% * 0.0171% (0.20 1.0 0.02 0.02) = 0.017% HB2 LYS+ 113 - HN CYS 123 3.571% * 0.0170% (0.19 1.0 0.02 0.02) = 0.017% Peak 272 (1.70, 8.34, 123.66 ppm): 7 chemical-shift based assignments, quality = 0.106, support = 0.765, residual support = 0.64: HD3 PRO 52 - HN ASN 76 14.286% * 80.4844% (0.08 0.95 0.79) = 80.484% kept HB2 GLN 16 - HN ASN 76 14.286% * 5.6188% (0.28 0.02 0.02) = 5.619% kept HB ILE 48 - HN ASN 76 14.286% * 3.8940% (0.19 0.02 0.02) = 3.894% kept HD3 LYS+ 55 - HN ASN 76 14.286% * 3.5708% (0.18 0.02 0.02) = 3.571% kept HB VAL 99 - HN ASN 76 14.286% * 3.5708% (0.18 0.02 0.02) = 3.571% kept HB3 GLU- 18 - HN ASN 76 14.286% * 1.5211% (0.08 0.02 0.02) = 1.521% kept HB2 GLU- 18 - HN ASN 76 14.286% * 1.3401% (0.07 0.02 0.02) = 1.340% kept Not enough quality. 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): 9 chemical-shift based assignments, quality = 0.932, support = 2.38, residual support = 5.14: * O HA LYS+ 66 - HN LEU 67 11.111% * 93.5676% (0.97 10.0 2.41 4.71) = 93.568% kept HD3 PRO 52 - HN LEU 67 11.111% * 4.2533% (0.32 1.0 2.77 17.22) = 4.253% kept HA VAL 73 - HN LEU 67 11.111% * 1.7663% (0.89 1.0 0.41 0.02) = 1.766% kept HA HIS+ 14 - HN LEU 67 11.111% * 0.0961% (0.99 1.0 0.02 0.02) = 0.096% HA THR 24 - HN LEU 67 11.111% * 0.0950% (0.98 1.0 0.02 0.02) = 0.095% HA CYS 121 - HN LEU 67 11.111% * 0.0936% (0.97 1.0 0.02 0.02) = 0.094% HA LYS+ 111 - HN LEU 67 11.111% * 0.0510% (0.53 1.0 0.02 0.42) = 0.051% HB THR 24 - HN LEU 67 11.111% * 0.0472% (0.49 1.0 0.02 0.02) = 0.047% HA SER 88 - HN LEU 67 11.111% * 0.0299% (0.31 1.0 0.02 0.02) = 0.030% Peak 275 (1.17, 8.24, 123.72 ppm): 6 chemical-shift based assignments, quality = 0.906, support = 2.78, residual support = 16.6: HG LEU 74 - HN LEU 67 16.667% * 43.4241% (0.97 3.74 21.97) = 43.424% kept * HB3 LYS+ 66 - HN LEU 67 16.667% * 25.2070% (1.00 2.12 4.71) = 25.207% kept HB ILE 68 - HN LEU 67 16.667% * 20.3685% (0.65 2.64 17.92) = 20.368% kept HB2 LEU 74 - HN LEU 67 16.667% * 9.9653% (1.00 0.84 21.97) = 9.965% kept QG2 THR 106 - HN LEU 67 16.667% * 0.8714% (0.97 0.08 0.34) = 0.871% HG3 PRO 59 - HN LEU 67 16.667% * 0.1637% (0.69 0.02 0.02) = 0.164% Peak 276 (1.46, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 3.34, residual support = 23.6: O HB3 LEU 67 - HN LEU 67 20.000% * 94.9532% (0.98 10.0 3.33 23.72) = 94.953% kept HG LEU 74 - HN LEU 67 20.000% * 4.9611% (0.27 1.0 3.74 21.97) = 4.961% kept QB ALA 70 - HN LEU 67 20.000% * 0.0472% (0.49 1.0 0.02 0.02) = 0.047% HG LEU 90 - HN LEU 67 20.000% * 0.0216% (0.22 1.0 0.02 0.02) = 0.022% HB3 LYS+ 60 - HN LEU 67 20.000% * 0.0170% (0.18 1.0 0.02 0.02) = 0.017% Peak 277 (0.76, 8.24, 123.72 ppm): 7 chemical-shift based assignments, quality = 0.371, support = 3.08, residual support = 12.0: * HG3 LYS+ 66 - HN LEU 67 14.286% * 51.1064% (0.53 2.92 4.71) = 51.106% kept HG LEU 74 - HN LEU 67 14.286% * 26.3103% (0.21 3.74 21.97) = 26.310% kept QD1 ILE 68 - HN LEU 67 14.286% * 21.0275% (0.22 2.84 17.92) = 21.028% kept HG3 LYS+ 44 - HN LEU 67 14.286% * 0.6510% (0.98 0.02 0.02) = 0.651% HG12 ILE 100 - HN LEU 67 14.286% * 0.5076% (0.76 0.02 0.02) = 0.508% QD1 LEU 9 - HN LEU 67 14.286% * 0.2493% (0.38 0.02 0.02) = 0.249% QD2 LEU 9 - HN LEU 67 14.286% * 0.1479% (0.22 0.02 0.02) = 0.148% Peak 278 (0.90, 8.24, 123.72 ppm): 16 chemical-shift based assignments, quality = 0.866, support = 2.97, residual support = 18.3: HG13 ILE 68 - HN LEU 67 6.250% * 34.3857% (1.00 3.37 17.92) = 34.386% kept QD1 LEU 67 - HN LEU 67 6.250% * 30.9920% (1.00 3.04 23.72) = 30.992% kept HG LEU 74 - HN LEU 67 6.250% * 21.8728% (0.57 3.74 21.97) = 21.873% kept QG2 VAL 73 - HN LEU 67 6.250% * 3.9777% (0.57 0.69 0.02) = 3.978% kept QG1 VAL 47 - HN LEU 67 6.250% * 3.4616% (0.98 0.35 0.48) = 3.462% kept QG2 VAL 105 - HN LEU 67 6.250% * 2.3645% (0.97 0.24 0.02) = 2.364% kept QD1 ILE 100 - HN LEU 67 6.250% * 1.8989% (0.48 0.39 0.02) = 1.899% kept QG2 VAL 87 - HN LEU 67 6.250% * 0.2045% (1.00 0.02 0.02) = 0.204% HG2 LYS+ 78 - HN LEU 67 6.250% * 0.2040% (1.00 0.02 0.02) = 0.204% QG1 VAL 80 - HN LEU 67 6.250% * 0.1323% (0.65 0.02 0.02) = 0.132% HD3 LYS+ 120 - HN LEU 67 6.250% * 0.1158% (0.57 0.02 0.02) = 0.116% QG2 VAL 99 - HN LEU 67 6.250% * 0.1076% (0.53 0.02 0.02) = 0.108% QG1 VAL 122 - HN LEU 67 6.250% * 0.0995% (0.49 0.02 0.02) = 0.100% QG2 VAL 125 - HN LEU 67 6.250% * 0.0631% (0.31 0.02 0.02) = 0.063% QG2 VAL 47 - HN LEU 67 6.250% * 0.0631% (0.31 0.02 0.48) = 0.063% QG1 VAL 40 - HN LEU 67 6.250% * 0.0569% (0.28 0.02 0.02) = 0.057% Peak 279 (1.07, 8.24, 123.72 ppm): 3 chemical-shift based assignments, quality = 0.955, support = 3.6, residual support = 21.1: HG LEU 74 - HN LEU 67 33.333% * 95.9335% (0.96 3.74 21.97) = 95.934% kept QG2 THR 95 - HN LEU 67 33.333% * 3.9338% (0.76 0.19 0.02) = 3.934% kept QG2 THR 79 - HN LEU 67 33.333% * 0.1327% (0.25 0.02 0.02) = 0.133% Peak 280 (5.55, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.65, residual support = 23.7: * O HA LEU 67 - HN LEU 67 100.000% *100.0000% (1.00 10.0 3.65 23.72) = 100.000% kept Peak 281 (2.03, 8.24, 123.72 ppm): 17 chemical-shift based assignments, quality = 0.446, support = 1.9, residual support = 11.4: HD3 PRO 52 - HN LEU 67 5.882% * 66.2428% (0.37 2.77 17.22) = 66.243% kept HB3 GLU- 75 - HN LEU 67 5.882% * 12.8667% (0.49 0.41 0.02) = 12.867% kept HB3 GLU- 45 - HN LEU 67 5.882% * 7.1368% (0.99 0.11 0.02) = 7.137% kept HB2 GLU- 45 - HN LEU 67 5.882% * 2.4562% (0.34 0.11 0.02) = 2.456% kept HB2 LYS+ 44 - HN LEU 67 5.882% * 1.2493% (0.97 0.02 0.02) = 1.249% kept HB3 GLU- 107 - HN LEU 67 5.882% * 1.1950% (0.92 0.02 0.02) = 1.195% kept HB2 PRO 112 - HN LEU 67 5.882% * 1.1610% (0.90 0.02 0.02) = 1.161% kept HB3 PRO 112 - HN LEU 67 5.882% * 1.0813% (0.84 0.02 0.02) = 1.081% kept HG2 PRO 116 - HN LEU 67 5.882% * 1.0366% (0.80 0.02 0.02) = 1.037% kept HB3 LYS+ 110 - HN LEU 67 5.882% * 1.0366% (0.80 0.02 0.02) = 1.037% kept HG2 GLU- 64 - HN LEU 67 5.882% * 0.8374% (0.65 0.02 0.02) = 0.837% HB VAL 62 - HN LEU 67 5.882% * 0.7852% (0.61 0.02 0.02) = 0.785% HG3 PRO 86 - HN LEU 67 5.882% * 0.7329% (0.57 0.02 0.02) = 0.733% HB VAL 105 - HN LEU 67 5.882% * 0.6301% (0.49 0.02 0.02) = 0.630% HB2 HIS+ 14 - HN LEU 67 5.882% * 0.5804% (0.45 0.02 0.02) = 0.580% HB3 GLU- 10 - HN LEU 67 5.882% * 0.4859% (0.38 0.02 0.02) = 0.486% HG2 PRO 86 - HN LEU 67 5.882% * 0.4859% (0.38 0.02 0.02) = 0.486% Peak 282 (4.23, 8.33, 123.42 ppm): 20 chemical-shift based assignments, quality = 0.428, support = 0.55, residual support = 0.45: HD3 PRO 52 - HN ASN 76 5.000% * 55.7361% (0.35 0.95 0.79) = 55.736% kept HA LYS+ 110 - HN ASN 76 5.000% * 10.4256% (0.66 0.09 0.02) = 10.426% kept HA LYS+ 108 - HN ASN 76 5.000% * 6.5669% (0.42 0.09 0.02) = 6.567% kept HA GLU- 109 - HN ASN 76 5.000% * 3.9299% (0.30 0.08 0.02) = 3.930% kept HA SER 49 - HN ASN 76 5.000% * 2.6769% (0.79 0.02 0.02) = 2.677% kept HA GLU- 54 - HN ASN 76 5.000% * 2.6473% (0.78 0.02 0.02) = 2.647% kept HA HIS+ 8 - HN ASN 76 5.000% * 2.4931% (0.73 0.02 0.02) = 2.493% kept HA ALA 42 - HN ASN 76 5.000% * 2.3427% (0.69 0.02 0.02) = 2.343% kept HB3 SER 49 - HN ASN 76 5.000% * 2.1626% (0.64 0.02 0.02) = 2.163% kept HA GLU- 12 - HN ASN 76 5.000% * 2.0640% (0.61 0.02 0.02) = 2.064% kept HA PRO 59 - HN ASN 76 5.000% * 1.5290% (0.45 0.02 0.02) = 1.529% kept HA ALA 11 - HN ASN 76 5.000% * 1.5290% (0.45 0.02 0.02) = 1.529% kept HB3 HIS+ 14 - HN ASN 76 5.000% * 1.2108% (0.36 0.02 0.02) = 1.211% kept HA VAL 73 - HN ASN 76 5.000% * 1.0521% (0.31 0.02 0.02) = 1.052% kept HA HIS+ 4 - HN ASN 76 5.000% * 1.0136% (0.30 0.02 0.14) = 1.014% kept HA2 GLY 114 - HN ASN 76 5.000% * 0.7509% (0.22 0.02 0.02) = 0.751% HA GLU- 56 - HN ASN 76 5.000% * 0.5345% (0.16 0.02 0.02) = 0.534% HA ASP- 82 - HN ASN 76 5.000% * 0.4730% (0.14 0.02 0.02) = 0.473% HA LYS+ 44 - HN ASN 76 5.000% * 0.4452% (0.13 0.02 0.02) = 0.445% HA GLU- 18 - HN ASN 76 5.000% * 0.4167% (0.12 0.02 0.02) = 0.417% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 283 (1.96, 8.33, 123.42 ppm): 12 chemical-shift based assignments, quality = 0.507, support = 0.513, residual support = 0.327: HB3 GLU- 109 - HN ASN 76 8.333% * 39.8511% (0.78 0.37 0.02) = 39.851% kept HD3 PRO 52 - HN ASN 76 8.333% * 34.4021% (0.26 0.95 0.79) = 34.402% kept * HB2 GLU- 75 - HN ASN 76 8.333% * 11.4624% (0.27 0.31 0.39) = 11.462% kept HB2 LYS+ 108 - HN ASN 76 8.333% * 3.1362% (0.24 0.09 0.02) = 3.136% kept HB VAL 122 - HN ASN 76 8.333% * 2.1218% (0.77 0.02 0.02) = 2.122% kept HB VAL 13 - HN ASN 76 8.333% * 2.0296% (0.73 0.02 0.02) = 2.030% kept HG3 PRO 116 - HN ASN 76 8.333% * 1.9718% (0.71 0.02 0.02) = 1.972% kept HG3 PRO 104 - HN ASN 76 8.333% * 1.7605% (0.64 0.02 0.02) = 1.761% kept HG3 PRO 31 - HN ASN 76 8.333% * 1.3335% (0.48 0.02 0.02) = 1.334% kept HB3 LYS+ 55 - HN ASN 76 8.333% * 1.1567% (0.42 0.02 0.02) = 1.157% kept HG2 PRO 112 - HN ASN 76 8.333% * 0.4351% (0.16 0.02 0.02) = 0.435% HB2 PRO 116 - HN ASN 76 8.333% * 0.3392% (0.12 0.02 0.02) = 0.339% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 284 (4.43, 8.03, 123.48 ppm): 10 chemical-shift based assignments, quality = 0.0988, support = 1.86, residual support = 74.8: HD3 PRO 52 - HE22 GLN 16 10.000% * 28.5740% (0.05 3.97 258.54) = 28.574% kept HA VAL 73 - HE22 GLN 16 10.000% * 23.4692% (0.14 1.21 1.72) = 23.469% kept HA HIS+ 14 - HE22 GLN 16 10.000% * 20.0030% (0.10 1.42 2.43) = 20.003% kept HA LYS+ 66 - HE22 GLN 16 10.000% * 11.9138% (0.14 0.61 0.02) = 11.914% kept HA VAL 99 - HE22 GLN 16 10.000% * 6.3145% (0.05 0.98 0.61) = 6.315% kept HA LYS+ 111 - HE22 GLN 16 10.000% * 5.1968% (0.16 0.23 0.02) = 5.197% kept HA CYS 121 - HE22 GLN 16 10.000% * 3.7435% (0.14 0.19 0.02) = 3.744% kept HB THR 24 - HE22 GLN 16 10.000% * 0.4402% (0.15 0.02 2.43) = 0.440% HA THR 24 - HE22 GLN 16 10.000% * 0.2634% (0.09 0.02 2.43) = 0.263% HA GLU- 50 - HE22 GLN 16 10.000% * 0.0815% (0.03 0.02 1.55) = 0.081% Peak 285 (2.93, 8.03, 123.48 ppm): 4 chemical-shift based assignments, quality = 0.15, support = 3.2, residual support = 198.0: HD3 PRO 52 - HE22 GLN 16 25.000% * 76.5176% (0.16 3.97 258.54) = 76.518% kept HA1 GLY 58 - HE22 GLN 16 25.000% * 12.2962% (0.10 0.95 1.21) = 12.296% kept HE3 LYS+ 60 - HE22 GLN 16 25.000% * 9.3304% (0.16 0.47 0.12) = 9.330% kept HG3 MET 97 - HE22 GLN 16 25.000% * 1.8559% (0.16 0.09 0.19) = 1.856% kept Peak 286 (0.90, 8.12, 123.18 ppm): 17 chemical-shift based assignments, quality = 0.0589, support = 2.3, residual support = 7.46: HG13 ILE 68 - HE22 GLN 16 5.882% * 19.4470% (0.07 3.39 6.94) = 19.447% kept QD1 LEU 67 - HE22 GLN 16 5.882% * 17.3615% (0.07 2.92 15.05) = 17.361% kept QG1 VAL 47 - HE22 GLN 16 5.882% * 13.5471% (0.07 2.24 6.91) = 13.547% kept HG LEU 74 - HE22 GLN 16 5.882% * 10.2997% (0.04 3.03 12.10) = 10.300% kept QG1 VAL 80 - HE22 GLN 16 5.882% * 10.0316% (0.06 2.06 8.35) = 10.032% kept QG2 VAL 47 - HE22 GLN 16 5.882% * 5.7400% (0.03 2.11 6.91) = 5.740% kept QG2 VAL 87 - HE22 GLN 16 5.882% * 5.1333% (0.07 0.88 0.02) = 5.133% kept HG2 LYS+ 78 - HE22 GLN 16 5.882% * 5.0830% (0.07 0.89 0.37) = 5.083% kept QD1 ILE 100 - HE22 GLN 16 5.882% * 3.5260% (0.04 1.09 0.38) = 3.526% kept QG1 VAL 40 - HE22 GLN 16 5.882% * 2.1398% (0.03 0.86 0.35) = 2.140% kept QG2 VAL 73 - HE22 GLN 16 5.882% * 2.0200% (0.03 0.81 1.72) = 2.020% kept QG1 VAL 122 - HE22 GLN 16 5.882% * 1.6920% (0.05 0.43 0.02) = 1.692% kept QG2 VAL 99 - HE22 GLN 16 5.882% * 1.6810% (0.03 0.74 0.61) = 1.681% kept QG2 VAL 105 - HE22 GLN 16 5.882% * 1.5855% (0.07 0.26 0.02) = 1.585% kept QG2 VAL 122 - HE22 GLN 16 5.882% * 0.4439% (0.01 0.37 0.02) = 0.444% HD3 LYS+ 120 - HE22 GLN 16 5.882% * 0.2142% (0.03 0.09 0.15) = 0.214% QG2 VAL 125 - HE22 GLN 16 5.882% * 0.0544% (0.03 0.02 0.02) = 0.054% Peak 287 (8.11, 8.12, 123.18 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.02) kept Peak 288 (1.98, 8.12, 123.18 ppm): 11 chemical-shift based assignments, quality = 0.0303, support = 2.16, residual support = 119.0: HD3 PRO 52 - HE22 GLN 16 9.091% * 45.9205% (0.02 3.97 258.54) = 45.920% kept HB2 LYS+ 108 - HE22 GLN 16 9.091% * 12.7989% (0.07 0.39 0.38) = 12.799% kept HB2 HIS+ 14 - HE22 GLN 16 9.091% * 10.3252% (0.02 1.22 2.43) = 10.325% kept HB VAL 122 - HE22 GLN 16 9.091% * 6.3558% (0.02 0.61 0.02) = 6.356% kept HG3 PRO 104 - HE22 GLN 16 9.091% * 6.1854% (0.06 0.22 0.02) = 6.185% kept HB3 GLU- 75 - HE22 GLN 16 9.091% * 5.9315% (0.01 1.21 0.02) = 5.931% kept HB3 GLU- 109 - HE22 GLN 16 9.091% * 3.7927% (0.02 0.33 0.02) = 3.793% kept HG2 PRO 86 - HE22 GLN 16 9.091% * 2.9200% (0.02 0.28 0.02) = 2.920% kept HG3 PRO 116 - HE22 GLN 16 9.091% * 1.9769% (0.02 0.26 0.02) = 1.977% kept HB VAL 13 - HE22 GLN 16 9.091% * 1.9333% (0.02 0.23 0.02) = 1.933% kept HB VAL 105 - HE22 GLN 16 9.091% * 1.8599% (0.02 0.25 0.02) = 1.860% kept Peak 289 (7.80, 7.80, 123.35 ppm): 3 diagonal assignments: * HN ALA 93 - HN ALA 93 (0.96) kept HE22 GLN 16 - HE22 GLN 16 (0.05) kept HE21 GLN 16 - HE21 GLN 16 (0.02) kept Peak 290 (1.37, 7.80, 123.35 ppm): 30 chemical-shift based assignments, quality = 0.668, support = 1.24, residual support = 0.915: HB3 LYS+ 20 - HN ALA 93 3.333% * 29.9622% (0.99 1.40 0.02) = 29.962% kept QB ALA 91 - HN ALA 93 3.333% * 27.9336% (0.72 1.79 0.48) = 27.934% kept HB2 LYS+ 20 - HN ALA 93 3.333% * 7.2882% (0.89 0.38 0.02) = 7.288% kept HG LEU 74 - HN ALA 93 3.333% * 5.7833% (0.50 0.54 0.02) = 5.783% kept HD3 LYS+ 20 - HN ALA 93 3.333% * 4.5476% (0.37 0.57 0.02) = 4.548% kept HG13 ILE 19 - HN ALA 93 3.333% * 4.3273% (0.48 0.41 0.02) = 4.327% kept HG3 LYS+ 20 - HN ALA 93 3.333% * 3.7850% (0.25 0.71 0.02) = 3.785% kept HG LEU 74 - HE22 GLN 16 3.333% * 3.7289% (0.06 3.03 12.10) = 3.729% kept QG2 THR 39 - HN ALA 93 3.333% * 2.2682% (0.94 0.11 0.02) = 2.268% kept QG2 THR 39 - HE22 GLN 16 3.333% * 2.0372% (0.11 0.87 3.08) = 2.037% kept HG LEU 74 - HE21 GLN 16 3.333% * 1.7443% (0.03 2.35 12.10) = 1.744% kept QG2 THR 39 - HE21 GLN 16 3.333% * 1.4578% (0.07 1.03 3.08) = 1.458% kept HG3 ARG+ 22 - HE21 GLN 16 3.333% * 0.9434% (0.04 1.20 0.02) = 0.943% HG13 ILE 19 - HE21 GLN 16 3.333% * 0.7236% (0.03 1.00 1.44) = 0.724% HG13 ILE 19 - HE22 GLN 16 3.333% * 0.6940% (0.06 0.58 1.44) = 0.694% HB3 LYS+ 20 - HE21 GLN 16 3.333% * 0.6669% (0.07 0.45 0.02) = 0.667% HB2 LYS+ 20 - HE21 GLN 16 3.333% * 0.5714% (0.06 0.43 0.02) = 0.571% HB2 LYS+ 120 - HN ALA 93 3.333% * 0.3959% (0.92 0.02 0.02) = 0.396% HD3 LYS+ 20 - HE21 GLN 16 3.333% * 0.2272% (0.03 0.41 0.02) = 0.227% HG3 ARG+ 22 - HN ALA 93 3.333% * 0.2256% (0.52 0.02 0.02) = 0.226% QB ALA 91 - HE22 GLN 16 3.333% * 0.1674% (0.08 0.09 0.02) = 0.167% HG3 LYS+ 20 - HE21 GLN 16 3.333% * 0.1514% (0.02 0.41 0.02) = 0.151% QB ALA 91 - HE21 GLN 16 3.333% * 0.1456% (0.05 0.13 0.02) = 0.146% HB3 LYS+ 20 - HE22 GLN 16 3.333% * 0.0494% (0.11 0.02 0.02) = 0.049% HB2 LYS+ 120 - HE22 GLN 16 3.333% * 0.0457% (0.11 0.02 0.15) = 0.046% HB2 LYS+ 20 - HE22 GLN 16 3.333% * 0.0444% (0.10 0.02 0.02) = 0.044% HB2 LYS+ 120 - HE21 GLN 16 3.333% * 0.0275% (0.06 0.02 0.15) = 0.028% HG3 ARG+ 22 - HE22 GLN 16 3.333% * 0.0260% (0.06 0.02 0.02) = 0.026% HD3 LYS+ 20 - HE22 GLN 16 3.333% * 0.0186% (0.04 0.02 0.02) = 0.019% HG3 LYS+ 20 - HE22 GLN 16 3.333% * 0.0123% (0.03 0.02 0.02) = 0.012% Peak 291 (4.30, 7.80, 123.35 ppm): 21 chemical-shift based assignments, quality = 0.503, support = 1.52, residual support = 29.5: HA VAL 73 - HN ALA 93 4.762% * 19.3804% (0.82 0.77 0.02) = 19.380% kept HD3 PRO 52 - HN ALA 93 4.762% * 18.8588% (0.38 1.60 1.10) = 18.859% kept HA LEU 90 - HN ALA 93 4.762% * 16.9881% (0.64 0.86 0.02) = 16.988% kept HA PRO 104 - HN ALA 93 4.762% * 15.0590% (0.99 0.50 0.02) = 15.059% kept HD3 PRO 52 - HE21 GLN 16 4.762% * 5.8277% (0.03 7.09 258.54) = 5.828% kept HD3 PRO 52 - HE22 GLN 16 4.762% * 5.4077% (0.04 3.97 258.54) = 5.408% kept HA ILE 29 - HE21 GLN 16 4.762% * 3.8867% (0.06 1.98 2.62) = 3.887% kept HA VAL 73 - HE22 GLN 16 4.762% * 3.5179% (0.09 1.21 1.72) = 3.518% kept HA LEU 90 - HE22 GLN 16 4.762% * 3.1180% (0.07 1.37 0.02) = 3.118% kept HA VAL 73 - HE21 GLN 16 4.762% * 2.1994% (0.06 1.26 1.72) = 2.199% kept HA LEU 90 - HE21 GLN 16 4.762% * 2.0183% (0.04 1.47 0.02) = 2.018% kept HA PRO 104 - HE22 GLN 16 4.762% * 0.7666% (0.11 0.22 0.02) = 0.767% HA ILE 29 - HE22 GLN 16 4.762% * 0.6532% (0.11 0.20 2.62) = 0.653% HA ILE 29 - HN ALA 93 4.762% * 0.5651% (0.92 0.02 0.02) = 0.565% HA PRO 104 - HE21 GLN 16 4.762% * 0.4978% (0.07 0.24 0.02) = 0.498% HA PRO 112 - HN ALA 93 4.762% * 0.4205% (0.68 0.02 0.02) = 0.421% HA THR 106 - HN ALA 93 4.762% * 0.2745% (0.45 0.02 0.02) = 0.274% HA THR 106 - HE22 GLN 16 4.762% * 0.2568% (0.05 0.16 0.02) = 0.257% HA PRO 112 - HE22 GLN 16 4.762% * 0.1957% (0.08 0.08 0.02) = 0.196% HA THR 106 - HE21 GLN 16 4.762% * 0.0789% (0.03 0.08 0.02) = 0.079% HA PRO 112 - HE21 GLN 16 4.762% * 0.0293% (0.05 0.02 0.02) = 0.029% Peak 292 (8.46, 7.80, 123.35 ppm): 18 chemical-shift based assignments, quality = 0.893, support = 2.78, residual support = 11.9: * T HN GLY 92 - HN ALA 93 5.556% * 97.0143% (0.92 10.00 2.86 12.31) = 97.014% kept T HN GLY 92 - HE22 GLN 16 5.556% * 1.3585% (0.11 10.00 0.24 0.02) = 1.358% kept HN LYS+ 113 - HN ALA 93 5.556% * 0.6062% (0.96 1.00 0.12 0.02) = 0.606% T HN GLY 92 - HE21 GLN 16 5.556% * 0.5023% (0.06 10.00 0.15 0.02) = 0.502% T HN GLU- 107 - HE22 GLN 16 5.556% * 0.1212% (0.11 10.00 0.02 0.25) = 0.121% HN GLU- 107 - HN ALA 93 5.556% * 0.1051% (1.00 1.00 0.02 0.02) = 0.105% HN LEU 74 - HN ALA 93 5.556% * 0.0680% (0.64 1.00 0.02 0.02) = 0.068% T HN GLU- 18 - HE22 GLN 16 5.556% * 0.0590% (0.06 10.00 0.02 1.42) = 0.059% HN GLU- 18 - HN ALA 93 5.556% * 0.0512% (0.48 1.00 0.02 0.02) = 0.051% T HN GLU- 10 - HE22 GLN 16 5.556% * 0.0374% (0.04 10.00 0.02 0.02) = 0.037% HN GLU- 10 - HN ALA 93 5.556% * 0.0324% (0.31 1.00 0.02 0.02) = 0.032% HN LYS+ 113 - HE22 GLN 16 5.556% * 0.0117% (0.11 1.00 0.02 0.02) = 0.012% HN LEU 74 - HE22 GLN 16 5.556% * 0.0078% (0.07 1.00 0.02 12.10) = 0.008% HN GLU- 107 - HE21 GLN 16 5.556% * 0.0073% (0.07 1.00 0.02 0.25) = 0.007% HN LYS+ 113 - HE21 GLN 16 5.556% * 0.0071% (0.07 1.00 0.02 0.02) = 0.007% HN LEU 74 - HE21 GLN 16 5.556% * 0.0047% (0.04 1.00 0.02 12.10) = 0.005% HN GLU- 18 - HE21 GLN 16 5.556% * 0.0036% (0.03 1.00 0.02 1.42) = 0.004% HN GLU- 10 - HE21 GLN 16 5.556% * 0.0023% (0.02 1.00 0.02 0.02) = 0.002% Peak 293 (3.96, 7.80, 123.35 ppm): 27 chemical-shift based assignments, quality = 0.703, support = 1.55, residual support = 12.8: * O HA ALA 93 - HN ALA 93 3.704% * 58.2227% (1.00 10.0 1.00 0.61) = 58.223% kept O HA1 GLY 92 - HN ALA 93 3.704% * 25.9248% (0.22 10.0 2.36 12.31) = 25.925% kept HD3 PRO 52 - HN ALA 93 3.704% * 5.8683% (0.63 1.0 1.60 1.10) = 5.868% kept HA LYS+ 44 - HN ALA 93 3.704% * 2.5668% (0.98 1.0 0.45 0.02) = 2.567% kept HA LYS+ 44 - HE22 GLN 16 3.704% * 1.8807% (0.11 1.0 2.85 6.79) = 1.881% kept HD3 PRO 52 - HE21 GLN 16 3.704% * 1.8134% (0.04 1.0 7.09 258.54) = 1.813% kept HD3 PRO 52 - HE22 GLN 16 3.704% * 1.6827% (0.07 1.0 3.97 258.54) = 1.683% kept HA LYS+ 44 - HE21 GLN 16 3.704% * 0.6618% (0.07 1.0 1.67 6.79) = 0.662% HB3 SER 77 - HE22 GLN 16 3.704% * 0.2861% (0.11 1.0 0.45 1.26) = 0.286% HA ILE 48 - HE21 GLN 16 3.704% * 0.2490% (0.01 1.0 4.41 20.19) = 0.249% HB3 SER 77 - HE21 GLN 16 3.704% * 0.2403% (0.07 1.0 0.62 1.26) = 0.240% HA ILE 48 - HE22 GLN 16 3.704% * 0.2096% (0.02 1.0 2.24 20.19) = 0.210% HB3 SER 77 - HN ALA 93 3.704% * 0.1115% (0.95 1.0 0.02 0.02) = 0.111% HA1 GLY 114 - HN ALA 93 3.704% * 0.0753% (0.64 1.0 0.02 0.02) = 0.075% HA VAL 122 - HE22 GLN 16 3.704% * 0.0716% (0.02 1.0 0.61 0.02) = 0.072% HA1 GLY 114 - HE22 GLN 16 3.704% * 0.0350% (0.07 1.0 0.08 0.02) = 0.035% HB THR 95 - HN ALA 93 3.704% * 0.0259% (0.22 1.0 0.02 0.02) = 0.026% HA VAL 122 - HN ALA 93 3.704% * 0.0204% (0.17 1.0 0.02 0.02) = 0.020% HA ILE 48 - HN ALA 93 3.704% * 0.0162% (0.14 1.0 0.02 0.02) = 0.016% HA ALA 93 - HE22 GLN 16 3.704% * 0.0134% (0.11 1.0 0.02 0.02) = 0.013% HA ALA 93 - HE21 GLN 16 3.704% * 0.0081% (0.07 1.0 0.02 0.02) = 0.008% HA1 GLY 114 - HE21 GLN 16 3.704% * 0.0052% (0.04 1.0 0.02 0.02) = 0.005% HA1 GLY 92 - HE22 GLN 16 3.704% * 0.0030% (0.03 1.0 0.02 0.02) = 0.003% HB THR 95 - HE22 GLN 16 3.704% * 0.0030% (0.03 1.0 0.02 0.02) = 0.003% HA1 GLY 92 - HE21 GLN 16 3.704% * 0.0018% (0.02 1.0 0.02 0.02) = 0.002% HB THR 95 - HE21 GLN 16 3.704% * 0.0018% (0.02 1.0 0.02 0.02) = 0.002% HA VAL 122 - HE21 GLN 16 3.704% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001% Peak 294 (3.81, 7.80, 123.35 ppm): 27 chemical-shift based assignments, quality = 0.557, support = 2.34, residual support = 22.1: O HA2 GLY 92 - HN ALA 93 3.704% * 78.6157% (0.60 10.0 2.36 12.31) = 78.616% kept HD3 PRO 52 - HN ALA 93 3.704% * 7.6512% (0.74 1.0 1.60 1.10) = 7.651% kept HD3 PRO 52 - HE21 GLN 16 3.704% * 2.3644% (0.05 1.0 7.09 258.54) = 2.364% kept HD3 PRO 52 - HE22 GLN 16 3.704% * 2.1940% (0.08 1.0 3.97 258.54) = 2.194% kept HA GLU- 45 - HN ALA 93 3.704% * 1.6284% (0.99 1.0 0.25 0.02) = 1.628% kept HA ILE 48 - HE21 GLN 16 3.704% * 1.3294% (0.05 1.0 4.41 20.19) = 1.329% kept HA LYS+ 44 - HN ALA 93 3.704% * 1.1641% (0.40 1.0 0.45 0.02) = 1.164% kept HA ILE 48 - HE22 GLN 16 3.704% * 1.1190% (0.08 1.0 2.24 20.19) = 1.119% kept HA GLU- 45 - HE22 GLN 16 3.704% * 1.0950% (0.11 1.0 1.47 9.09) = 1.095% kept HA LYS+ 44 - HE22 GLN 16 3.704% * 0.8530% (0.05 1.0 2.85 6.79) = 0.853% HA GLU- 45 - HE21 GLN 16 3.704% * 0.4273% (0.07 1.0 0.95 9.09) = 0.427% HB3 SER 41 - HE22 GLN 16 3.704% * 0.3971% (0.11 1.0 0.54 0.29) = 0.397% HA LYS+ 44 - HE21 GLN 16 3.704% * 0.3001% (0.03 1.0 1.67 6.79) = 0.300% HA VAL 13 - HE22 GLN 16 3.704% * 0.2431% (0.05 1.0 0.73 0.02) = 0.243% HB3 SER 41 - HN ALA 93 3.704% * 0.1285% (0.99 1.0 0.02 0.02) = 0.128% HD3 PRO 112 - HN ALA 93 3.704% * 0.1162% (0.89 1.0 0.02 0.02) = 0.116% HD3 PRO 116 - HN ALA 93 3.704% * 0.1038% (0.80 1.0 0.02 0.02) = 0.104% HA ILE 48 - HN ALA 93 3.704% * 0.0866% (0.66 1.0 0.02 0.02) = 0.087% HA VAL 13 - HE21 GLN 16 3.704% * 0.0609% (0.03 1.0 0.30 0.02) = 0.061% HA VAL 13 - HN ALA 93 3.704% * 0.0581% (0.45 1.0 0.02 0.02) = 0.058% HD3 PRO 112 - HE22 GLN 16 3.704% * 0.0134% (0.10 1.0 0.02 0.02) = 0.013% HD3 PRO 116 - HE22 GLN 16 3.704% * 0.0120% (0.09 1.0 0.02 0.02) = 0.012% HA2 GLY 92 - HE22 GLN 16 3.704% * 0.0091% (0.07 1.0 0.02 0.02) = 0.009% HB3 SER 41 - HE21 GLN 16 3.704% * 0.0089% (0.07 1.0 0.02 0.29) = 0.009% HD3 PRO 112 - HE21 GLN 16 3.704% * 0.0081% (0.06 1.0 0.02 0.02) = 0.008% HD3 PRO 116 - HE21 GLN 16 3.704% * 0.0072% (0.06 1.0 0.02 0.02) = 0.007% HA2 GLY 92 - HE21 GLN 16 3.704% * 0.0055% (0.04 1.0 0.02 0.02) = 0.005% Peak 295 (8.23, 7.80, 123.35 ppm): 36 chemical-shift based assignments, quality = 0.322, support = 2.12, residual support = 3.17: * HN VAL 94 - HN ALA 93 2.778% * 24.9487% (0.86 1.00 2.90 1.02) = 24.949% kept T HN GLU- 45 - HE22 GLN 16 2.778% * 13.8700% (0.07 10.00 2.70 9.09) = 13.870% kept T HN SER 49 - HE21 GLN 16 2.778% * 12.7307% (0.06 10.00 3.06 4.29) = 12.731% kept T HN LYS+ 81 - HE21 GLN 16 2.778% * 9.4731% (0.05 10.00 2.02 1.17) = 9.473% kept T HN GLU- 45 - HE21 GLN 16 2.778% * 8.3646% (0.04 10.00 2.26 9.09) = 8.365% kept T HN MET 118 - HE22 GLN 16 2.778% * 6.2838% (0.08 10.00 0.76 0.71) = 6.284% kept T HN GLU- 45 - HN ALA 93 2.778% * 6.0667% (0.60 10.00 0.10 0.02) = 6.067% kept T HN MET 118 - HE21 GLN 16 2.778% * 4.3734% (0.05 10.00 0.87 0.71) = 4.373% kept HN SER 49 - HE22 GLN 16 2.778% * 2.8428% (0.11 1.00 2.69 4.29) = 2.843% kept HN ALA 11 - HN ALA 93 2.778% * 2.3984% (0.68 1.00 0.35 0.02) = 2.398% kept HN LYS+ 81 - HE22 GLN 16 2.778% * 1.9485% (0.08 1.00 2.48 1.17) = 1.949% kept HN VAL 105 - HN ALA 93 2.778% * 1.7322% (0.83 1.00 0.21 0.02) = 1.732% kept HN GLY 58 - HE22 GLN 16 2.778% * 1.4268% (0.09 1.00 1.56 1.21) = 1.427% kept HN LEU 67 - HE21 GLN 16 2.778% * 0.9207% (0.05 1.00 1.94 15.05) = 0.921% HN GLY 58 - HE21 GLN 16 2.778% * 0.5174% (0.06 1.00 0.94 1.21) = 0.517% T HN GLU- 12 - HE21 GLN 16 2.778% * 0.3722% (0.04 10.00 0.10 0.02) = 0.372% HN LYS+ 117 - HE21 GLN 16 2.778% * 0.1845% (0.02 1.00 1.20 0.10) = 0.184% HN SER 49 - HN ALA 93 2.778% * 0.1830% (0.92 1.00 0.02 0.02) = 0.183% HN GLY 58 - HN ALA 93 2.778% * 0.1588% (0.80 1.00 0.02 0.02) = 0.159% HN MET 118 - HN ALA 93 2.778% * 0.1440% (0.72 1.00 0.02 0.02) = 0.144% HN LYS+ 81 - HN ALA 93 2.778% * 0.1362% (0.68 1.00 0.02 0.02) = 0.136% HN LEU 67 - HN ALA 93 2.778% * 0.1362% (0.68 1.00 0.02 0.02) = 0.136% T HN GLU- 12 - HE22 GLN 16 2.778% * 0.1295% (0.06 10.00 0.02 0.02) = 0.129% HN ALA 11 - HE22 GLN 16 2.778% * 0.1265% (0.08 1.00 0.16 0.02) = 0.127% HN LYS+ 117 - HE22 GLN 16 2.778% * 0.1262% (0.03 1.00 0.50 0.10) = 0.126% HN GLU- 12 - HN ALA 93 2.778% * 0.1122% (0.56 1.00 0.02 0.02) = 0.112% HN VAL 94 - HE22 GLN 16 2.778% * 0.0810% (0.10 1.00 0.08 0.02) = 0.081% HN ALA 11 - HE21 GLN 16 2.778% * 0.0468% (0.05 1.00 0.10 0.02) = 0.047% HN LYS+ 117 - HN ALA 93 2.778% * 0.0441% (0.22 1.00 0.02 0.02) = 0.044% HN THR 106 - HN ALA 93 2.778% * 0.0347% (0.17 1.00 0.02 0.02) = 0.035% T HN THR 106 - HE21 GLN 16 2.778% * 0.0242% (0.01 10.00 0.02 0.02) = 0.024% HN VAL 105 - HE22 GLN 16 2.778% * 0.0191% (0.10 1.00 0.02 0.02) = 0.019% HN LEU 67 - HE22 GLN 16 2.778% * 0.0157% (0.08 1.00 0.02 15.05) = 0.016% HN VAL 94 - HE21 GLN 16 2.778% * 0.0120% (0.06 1.00 0.02 0.02) = 0.012% HN VAL 105 - HE21 GLN 16 2.778% * 0.0115% (0.06 1.00 0.02 0.02) = 0.012% HN THR 106 - HE22 GLN 16 2.778% * 0.0040% (0.02 1.00 0.02 0.02) = 0.004% Peak 296 (4.20, 7.80, 123.35 ppm): 39 chemical-shift based assignments, quality = 0.215, support = 2.11, residual support = 54.9: HD3 PRO 52 - HN ALA 93 2.564% * 35.0157% (0.46 1.60 1.10) = 35.016% kept HD3 PRO 52 - HE21 GLN 16 2.564% * 10.8204% (0.03 7.09 258.54) = 10.820% kept HD3 PRO 52 - HE22 GLN 16 2.564% * 10.0407% (0.05 3.97 258.54) = 10.041% kept HA VAL 73 - HN ALA 93 2.564% * 8.6574% (0.23 0.77 0.02) = 8.657% kept HA LYS+ 44 - HN ALA 93 2.564% * 5.5747% (0.26 0.45 0.02) = 5.575% kept HB3 HIS+ 14 - HE22 GLN 16 2.564% * 4.4772% (0.07 1.26 2.43) = 4.477% kept HA LYS+ 44 - HE22 GLN 16 2.564% * 4.0848% (0.03 2.85 6.79) = 4.085% kept HA ASP- 82 - HE21 GLN 16 2.564% * 2.6410% (0.07 0.84 0.02) = 2.641% kept HB3 SER 49 - HE21 GLN 16 2.564% * 1.9324% (0.02 1.88 4.29) = 1.932% kept HA VAL 73 - HE22 GLN 16 2.564% * 1.5715% (0.03 1.21 1.72) = 1.571% kept HA GLU- 64 - HE21 GLN 16 2.564% * 1.4390% (0.07 0.44 0.02) = 1.439% kept HA LYS+ 44 - HE21 GLN 16 2.564% * 1.4373% (0.02 1.67 6.79) = 1.437% kept HA GLU- 109 - HE22 GLN 16 2.564% * 1.3161% (0.08 0.33 0.02) = 1.316% kept HA ASP- 82 - HE22 GLN 16 2.564% * 1.2022% (0.11 0.23 0.02) = 1.202% kept HA ALA 42 - HE22 GLN 16 2.564% * 1.0798% (0.03 0.79 0.02) = 1.080% kept HA VAL 73 - HE21 GLN 16 2.564% * 0.9825% (0.02 1.26 1.72) = 0.982% HA GLU- 64 - HN ALA 93 2.564% * 0.9470% (0.99 0.02 0.02) = 0.947% HA ASP- 82 - HN ALA 93 2.564% * 0.9038% (0.94 0.02 0.02) = 0.904% HA LYS+ 110 - HE22 GLN 16 2.564% * 0.8727% (0.03 0.57 0.10) = 0.873% HA MET 126 - HN ALA 93 2.564% * 0.7981% (0.83 0.02 0.02) = 0.798% HA GLU- 109 - HN ALA 93 2.564% * 0.6938% (0.72 0.02 0.02) = 0.694% HB3 SER 49 - HE22 GLN 16 2.564% * 0.6447% (0.04 0.38 4.29) = 0.645% HB3 HIS+ 14 - HN ALA 93 2.564% * 0.6181% (0.64 0.02 0.02) = 0.618% HA ALA 11 - HN ALA 93 2.564% * 0.5027% (0.52 0.02 0.02) = 0.503% HA GLU- 12 - HN ALA 93 2.564% * 0.3259% (0.34 0.02 0.02) = 0.326% HB3 SER 49 - HN ALA 93 2.564% * 0.2949% (0.31 0.02 0.02) = 0.295% HA LYS+ 110 - HN ALA 93 2.564% * 0.2657% (0.28 0.02 0.02) = 0.266% HA ALA 42 - HN ALA 93 2.564% * 0.2383% (0.25 0.02 0.02) = 0.238% HA GLU- 64 - HE22 GLN 16 2.564% * 0.1092% (0.11 0.02 0.02) = 0.109% HA GLU- 12 - HE21 GLN 16 2.564% * 0.1081% (0.02 0.10 0.02) = 0.108% HA MET 126 - HE22 GLN 16 2.564% * 0.0921% (0.10 0.02 0.02) = 0.092% HA ALA 11 - HE22 GLN 16 2.564% * 0.0580% (0.06 0.02 0.02) = 0.058% HA MET 126 - HE21 GLN 16 2.564% * 0.0555% (0.06 0.02 0.02) = 0.056% HA GLU- 109 - HE21 GLN 16 2.564% * 0.0483% (0.05 0.02 0.02) = 0.048% HB3 HIS+ 14 - HE21 GLN 16 2.564% * 0.0430% (0.04 0.02 2.43) = 0.043% HA GLU- 12 - HE22 GLN 16 2.564% * 0.0376% (0.04 0.02 0.02) = 0.038% HA ALA 11 - HE21 GLN 16 2.564% * 0.0350% (0.04 0.02 0.02) = 0.035% HA LYS+ 110 - HE21 GLN 16 2.564% * 0.0185% (0.02 0.02 0.10) = 0.018% HA ALA 42 - HE21 GLN 16 2.564% * 0.0166% (0.02 0.02 0.02) = 0.017% Peak 297 (7.58, 7.59, 122.90 ppm): 2 diagonal assignments: * HN LYS+ 78 - HN LYS+ 78 (0.92) kept HE21 GLN 16 - HE21 GLN 16 (0.19) kept Peak 298 (8.15, 7.59, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.723, support = 2.59, residual support = 4.96: * T HN SER 77 - HN LYS+ 78 12.500% * 74.8168% (0.90 1.0 10.00 2.84 4.74) = 74.817% kept T HN SER 77 - HE21 GLN 16 12.500% * 16.0368% (0.24 1.0 10.00 1.65 1.26) = 16.037% kept T HN SER 41 - HE21 GLN 16 12.500% * 4.3358% (0.14 1.0 10.00 0.77 0.29) = 4.336% kept O T HE22 GLN 16 - HE21 GLN 16 12.500% * 3.3851% (0.04 10.0 10.00 4.80 35.12) = 3.385% kept T HN GLY 26 - HE21 GLN 16 12.500% * 1.2515% (0.04 1.0 10.00 0.82 1.01) = 1.252% kept T HN GLY 26 - HN LYS+ 78 12.500% * 0.1178% (0.14 1.0 10.00 0.02 0.02) = 0.118% HN SER 41 - HN LYS+ 78 12.500% * 0.0432% (0.52 1.0 1.00 0.02 0.02) = 0.043% HE22 GLN 16 - HN LYS+ 78 12.500% * 0.0130% (0.16 1.0 1.00 0.02 0.37) = 0.013% Peak 299 (2.38, 7.59, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.397, support = 3.12, residual support = 82.8: HD3 PRO 52 - HN LYS+ 78 12.500% * 31.9144% (0.58 1.86 2.50) = 31.914% kept HD3 PRO 52 - HE21 GLN 16 12.500% * 31.6733% (0.15 7.09 258.54) = 31.673% kept HA1 GLY 58 - HE21 GLN 16 12.500% * 8.6014% (0.16 1.76 1.21) = 8.601% kept HA1 GLY 58 - HN LYS+ 78 12.500% * 8.3647% (0.63 0.45 0.02) = 8.365% kept HB3 ASP- 28 - HN LYS+ 78 12.500% * 7.4869% (0.85 0.29 0.02) = 7.487% kept HG2 GLU- 18 - HN LYS+ 78 12.500% * 5.0357% (0.45 0.38 0.02) = 5.036% kept HB3 ASP- 28 - HE21 GLN 16 12.500% * 4.6126% (0.22 0.70 0.02) = 4.613% kept HG2 GLU- 18 - HE21 GLN 16 12.500% * 2.3109% (0.12 0.66 1.42) = 2.311% kept Peak 300 (4.53, 7.59, 122.90 ppm): 16 chemical-shift based assignments, quality = 0.831, support = 2.64, residual support = 13.3: * O HA LYS+ 78 - HN LYS+ 78 6.250% * 87.6868% (0.92 10.0 2.67 8.47) = 87.687% kept HA THR 79 - HN LYS+ 78 6.250% * 2.3937% (0.38 1.0 1.33 4.44) = 2.394% kept HD3 PRO 52 - HN LYS+ 78 6.250% * 2.0828% (0.24 1.0 1.86 2.50) = 2.083% kept HD3 PRO 52 - HE21 GLN 16 6.250% * 2.0671% (0.06 1.0 7.09 258.54) = 2.067% kept HA LYS+ 78 - HE21 GLN 16 6.250% * 1.9113% (0.24 1.0 1.67 0.37) = 1.911% kept HA LEU 17 - HE21 GLN 16 6.250% * 1.5946% (0.11 1.0 3.11 22.84) = 1.595% kept HA THR 79 - HE21 GLN 16 6.250% * 0.9170% (0.10 1.0 1.95 1.55) = 0.917% HA LYS+ 55 - HE21 GLN 16 6.250% * 0.4493% (0.09 1.0 1.05 2.71) = 0.449% HA VAL 73 - HE21 GLN 16 6.250% * 0.4044% (0.07 1.0 1.26 1.72) = 0.404% HB THR 46 - HE21 GLN 16 6.250% * 0.2787% (0.09 1.0 0.65 0.13) = 0.279% HA GLU- 10 - HN LYS+ 78 6.250% * 0.0670% (0.71 1.0 0.02 0.02) = 0.067% HA LEU 17 - HN LYS+ 78 6.250% * 0.0393% (0.41 1.0 0.02 0.02) = 0.039% HB THR 46 - HN LYS+ 78 6.250% * 0.0329% (0.35 1.0 0.02 0.02) = 0.033% HA LYS+ 55 - HN LYS+ 78 6.250% * 0.0329% (0.35 1.0 0.02 0.02) = 0.033% HA VAL 73 - HN LYS+ 78 6.250% * 0.0247% (0.26 1.0 0.02 0.02) = 0.025% HA GLU- 10 - HE21 GLN 16 6.250% * 0.0175% (0.18 1.0 0.02 0.02) = 0.017% Peak 301 (1.62, 7.59, 122.90 ppm): 24 chemical-shift based assignments, quality = 0.499, support = 2.79, residual support = 22.0: * HG3 LYS+ 78 - HN LYS+ 78 4.167% * 45.1387% (0.91 2.81 8.47) = 45.139% kept HB2 LEU 67 - HE21 GLN 16 4.167% * 11.8994% (0.22 3.05 15.05) = 11.899% kept HB3 LEU 17 - HE21 GLN 16 4.167% * 8.8319% (0.14 3.70 22.84) = 8.832% kept HG LEU 23 - HE21 GLN 16 4.167% * 8.4657% (0.21 2.31 13.83) = 8.466% kept HG3 LYS+ 78 - HE21 GLN 16 4.167% * 5.2485% (0.24 1.25 0.37) = 5.248% kept HD3 LYS+ 32 - HE21 GLN 16 4.167% * 4.9946% (0.11 2.64 10.54) = 4.995% kept HD3 PRO 52 - HN LYS+ 78 4.167% * 4.8929% (0.15 1.86 2.50) = 4.893% kept HD3 PRO 52 - HE21 GLN 16 4.167% * 4.8560% (0.04 7.09 258.54) = 4.856% kept HB ILE 100 - HE21 GLN 16 4.167% * 1.0047% (0.23 0.25 0.38) = 1.005% kept HG2 LYS+ 110 - HE21 GLN 16 4.167% * 0.7956% (0.18 0.25 0.10) = 0.796% HG3 LYS+ 110 - HE21 GLN 16 4.167% * 0.7599% (0.17 0.25 0.10) = 0.760% HB3 ARG+ 22 - HE21 GLN 16 4.167% * 0.6454% (0.04 0.99 0.02) = 0.645% HB ILE 100 - HN LYS+ 78 4.167% * 0.3065% (0.87 0.02 0.02) = 0.307% HG12 ILE 101 - HN LYS+ 78 4.167% * 0.2991% (0.85 0.02 0.02) = 0.299% HB2 LEU 67 - HN LYS+ 78 4.167% * 0.2991% (0.85 0.02 0.02) = 0.299% HG LEU 23 - HN LYS+ 78 4.167% * 0.2811% (0.80 0.02 0.02) = 0.281% HD2 LYS+ 120 - HN LYS+ 78 4.167% * 0.2707% (0.77 0.02 0.02) = 0.271% HG2 LYS+ 110 - HN LYS+ 78 4.167% * 0.2477% (0.71 0.02 0.02) = 0.248% HG3 LYS+ 110 - HN LYS+ 78 4.167% * 0.2353% (0.67 0.02 0.02) = 0.235% HB3 LEU 17 - HN LYS+ 78 4.167% * 0.1835% (0.52 0.02 0.02) = 0.183% HD3 LYS+ 32 - HN LYS+ 78 4.167% * 0.1453% (0.41 0.02 0.02) = 0.145% HG12 ILE 101 - HE21 GLN 16 4.167% * 0.0779% (0.22 0.02 0.46) = 0.078% HD2 LYS+ 120 - HE21 GLN 16 4.167% * 0.0705% (0.20 0.02 0.15) = 0.071% HB3 ARG+ 22 - HN LYS+ 78 4.167% * 0.0500% (0.14 0.02 0.02) = 0.050% Peak 302 (2.15, 7.59, 122.90 ppm): 26 chemical-shift based assignments, quality = 0.637, support = 2.94, residual support = 20.6: * O HB3 LYS+ 78 - HN LYS+ 78 3.846% * 72.0415% (0.83 10.0 2.97 8.47) = 72.041% kept O HG3 GLN 16 - HE21 GLN 16 3.846% * 11.8486% (0.14 10.0 2.60 35.12) = 11.849% kept O HG2 GLN 16 - HE21 GLN 16 3.846% * 4.1417% (0.05 10.0 3.37 35.12) = 4.142% kept HD3 PRO 52 - HN LYS+ 78 3.846% * 3.4069% (0.42 1.0 1.86 2.50) = 3.407% kept HD3 PRO 52 - HE21 GLN 16 3.846% * 3.3812% (0.11 1.0 7.09 258.54) = 3.381% kept HB3 LYS+ 78 - HE21 GLN 16 3.846% * 1.5534% (0.22 1.0 1.66 0.37) = 1.553% kept HB VAL 47 - HE21 GLN 16 3.846% * 1.0919% (0.12 1.0 2.14 6.91) = 1.092% kept HB3 GLU- 75 - HE21 GLN 16 3.846% * 0.5303% (0.14 1.0 0.86 0.02) = 0.530% HA1 GLY 58 - HE21 GLN 16 3.846% * 0.4727% (0.06 1.0 1.76 1.21) = 0.473% HA1 GLY 58 - HN LYS+ 78 3.846% * 0.4597% (0.24 1.0 0.45 0.02) = 0.460% HB2 ASP- 82 - HE21 GLN 16 3.846% * 0.2858% (0.07 1.0 0.88 0.02) = 0.286% HB2 ASP- 28 - HE21 GLN 16 3.846% * 0.2758% (0.12 1.0 0.54 0.02) = 0.276% HG3 GLN 102 - HE21 GLN 16 3.846% * 0.1102% (0.17 1.0 0.15 0.11) = 0.110% HG2 PRO 104 - HN LYS+ 78 3.846% * 0.0643% (0.74 1.0 0.02 0.02) = 0.064% HG3 GLN 102 - HN LYS+ 78 3.846% * 0.0552% (0.63 1.0 0.02 0.02) = 0.055% HB3 GLU- 75 - HN LYS+ 78 3.846% * 0.0475% (0.55 1.0 0.02 0.02) = 0.047% HG3 GLN 16 - HN LYS+ 78 3.846% * 0.0455% (0.52 1.0 0.02 0.37) = 0.045% HB2 ASP- 28 - HN LYS+ 78 3.846% * 0.0391% (0.45 1.0 0.02 0.02) = 0.039% HB VAL 47 - HN LYS+ 78 3.846% * 0.0391% (0.45 1.0 0.02 0.02) = 0.039% HG2 GLN 102 - HN LYS+ 78 3.846% * 0.0274% (0.31 1.0 0.02 0.02) = 0.027% HB2 ASP- 82 - HN LYS+ 78 3.846% * 0.0248% (0.28 1.0 0.02 0.02) = 0.025% HG2 PRO 104 - HE21 GLN 16 3.846% * 0.0168% (0.19 1.0 0.02 0.02) = 0.017% HG2 GLN 16 - HN LYS+ 78 3.846% * 0.0159% (0.18 1.0 0.02 0.37) = 0.016% HB3 PRO 104 - HN LYS+ 78 3.846% * 0.0141% (0.16 1.0 0.02 0.02) = 0.014% HG2 GLN 102 - HE21 GLN 16 3.846% * 0.0071% (0.08 1.0 0.02 0.11) = 0.007% HB3 PRO 104 - HE21 GLN 16 3.846% * 0.0037% (0.04 1.0 0.02 0.02) = 0.004% Peak 303 (1.37, 7.59, 122.90 ppm): 22 chemical-shift based assignments, quality = 0.382, support = 1.16, residual support = 3.76: QG2 THR 39 - HN LYS+ 78 4.545% * 26.3656% (0.80 0.72 0.28) = 26.366% kept HG LEU 74 - HE21 GLN 16 4.545% * 13.0875% (0.12 2.35 12.10) = 13.088% kept QG2 THR 39 - HE21 GLN 16 4.545% * 9.8635% (0.21 1.03 3.08) = 9.864% kept HG3 ARG+ 22 - HE21 GLN 16 4.545% * 8.5588% (0.16 1.20 0.02) = 8.559% kept HB2 LEU 17 - HE21 GLN 16 4.545% * 7.4307% (0.04 4.38 22.84) = 7.431% kept HG13 ILE 19 - HE21 GLN 16 4.545% * 6.6531% (0.15 1.00 1.44) = 6.653% kept HB3 LYS+ 20 - HE21 GLN 16 4.545% * 4.8883% (0.24 0.45 0.02) = 4.888% kept HB3 LYS+ 20 - HN LYS+ 78 4.545% * 3.8822% (0.91 0.09 0.02) = 3.882% kept HB2 LYS+ 20 - HE21 GLN 16 4.545% * 3.7645% (0.19 0.43 0.02) = 3.765% kept HB2 LYS+ 20 - HN LYS+ 78 4.545% * 2.8095% (0.74 0.08 0.02) = 2.809% kept HG LEU 74 - HN LYS+ 78 4.545% * 2.7055% (0.47 0.13 0.02) = 2.705% kept HG13 ILE 19 - HN LYS+ 78 4.545% * 2.0169% (0.56 0.08 0.02) = 2.017% kept HG3 LYS+ 20 - HE21 GLN 16 4.545% * 1.5278% (0.08 0.41 0.02) = 1.528% kept HG3 LYS+ 20 - HN LYS+ 78 4.545% * 1.4610% (0.31 0.10 0.02) = 1.461% kept HD3 LYS+ 20 - HE21 GLN 16 4.545% * 1.2421% (0.07 0.41 0.02) = 1.242% kept QB ALA 91 - HE21 GLN 16 4.545% * 1.2361% (0.20 0.13 0.02) = 1.236% kept QB ALA 91 - HN LYS+ 78 4.545% * 0.7057% (0.77 0.02 0.02) = 0.706% HB2 LYS+ 120 - HN LYS+ 78 4.545% * 0.7057% (0.77 0.02 0.02) = 0.706% HG3 ARG+ 22 - HN LYS+ 78 4.545% * 0.5465% (0.60 0.02 0.02) = 0.547% HD3 LYS+ 20 - HN LYS+ 78 4.545% * 0.2349% (0.26 0.02 0.02) = 0.235% HB2 LYS+ 120 - HE21 GLN 16 4.545% * 0.1838% (0.20 0.02 0.15) = 0.184% HB2 LEU 17 - HN LYS+ 78 4.545% * 0.1304% (0.14 0.02 0.02) = 0.130% Peak 304 (6.73, 7.59, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.379, support = 1.68, residual support = 3.57: QE TYR 83 - HE21 GLN 16 25.000% * 43.9312% (0.22 2.81 5.82) = 43.931% kept HZ3 TRP 51 - HN LYS+ 78 25.000% * 21.2751% (0.49 0.60 0.13) = 21.275% kept QE TYR 83 - HN LYS+ 78 25.000% * 19.5117% (0.83 0.32 0.22) = 19.512% kept HZ3 TRP 51 - HE21 GLN 16 25.000% * 15.2820% (0.13 1.66 6.21) = 15.282% kept Peak 305 (4.76, 8.28, 122.94 ppm): 9 chemical-shift based assignments, quality = 0.0463, support = 0.93, residual support = 1.72: O HA HIS+ 7 - HN HIS+ 7 11.111% * 90.6743% (0.04 10.0 1.00 1.89) = 90.674% kept HA HIS+ 5 - HN HIS+ 7 11.111% * 7.2594% (0.10 1.0 0.33 0.02) = 7.259% kept HA VAL 40 - HN HIS+ 7 11.111% * 0.4612% (0.11 1.0 0.02 0.02) = 0.461% HD3 PRO 52 - HN HIS+ 7 11.111% * 0.4466% (0.02 1.0 0.11 0.02) = 0.447% HA MET 118 - HN HIS+ 7 11.111% * 0.4257% (0.10 1.0 0.02 0.02) = 0.426% HA ASP- 115 - HN HIS+ 7 11.111% * 0.2588% (0.06 1.0 0.02 0.02) = 0.259% HA ASN 15 - HN HIS+ 7 11.111% * 0.1995% (0.05 1.0 0.02 0.02) = 0.200% HA PRO 116 - HN HIS+ 7 11.111% * 0.1813% (0.04 1.0 0.02 0.02) = 0.181% HA LYS+ 113 - HN HIS+ 7 11.111% * 0.0931% (0.02 1.0 0.02 0.02) = 0.093% Not enough quality. Peak unassigned. Peak 306 (4.27, 8.28, 122.94 ppm): 18 chemical-shift based assignments, quality = 0.0667, support = 0.199, residual support = 1.25: HA HIS+ 8 - HN HIS+ 7 5.556% * 17.3555% (0.02 0.67 6.75) = 17.356% kept HA LYS+ 108 - HN HIS+ 7 5.556% * 17.2269% (0.06 0.20 0.36) = 17.227% kept HA THR 106 - HN HIS+ 7 5.556% * 15.7967% (0.05 0.20 0.02) = 15.797% kept HD3 PRO 52 - HN HIS+ 7 5.556% * 8.7024% (0.05 0.11 0.02) = 8.702% kept HA GLU- 75 - HN HIS+ 7 5.556% * 3.7804% (0.12 0.02 0.02) = 3.780% kept HA ARG+ 84 - HN HIS+ 7 5.556% * 3.6483% (0.12 0.02 0.02) = 3.648% kept HA VAL 65 - HN HIS+ 7 5.556% * 3.5602% (0.12 0.02 0.02) = 3.560% kept HA GLU- 18 - HN HIS+ 7 5.556% * 3.4589% (0.11 0.02 0.02) = 3.459% kept HA PRO 52 - HN HIS+ 7 5.556% * 3.3455% (0.11 0.02 0.02) = 3.345% kept HA SER 85 - HN HIS+ 7 5.556% * 3.3455% (0.11 0.02 0.02) = 3.345% kept HD3 PRO 59 - HN HIS+ 7 5.556% * 3.3455% (0.11 0.02 0.02) = 3.345% kept HA GLU- 56 - HN HIS+ 7 5.556% * 3.2214% (0.10 0.02 0.02) = 3.221% kept HA ALA 91 - HN HIS+ 7 5.556% * 3.2214% (0.10 0.02 0.02) = 3.221% kept HA2 GLY 114 - HN HIS+ 7 5.556% * 2.8006% (0.09 0.02 0.02) = 2.801% kept HA HIS+ 4 - HN HIS+ 7 5.556% * 2.3392% (0.08 0.02 0.02) = 2.339% kept HA VAL 73 - HN HIS+ 7 5.556% * 2.3043% (0.07 0.02 0.02) = 2.304% kept HA PRO 59 - HN HIS+ 7 5.556% * 1.5856% (0.05 0.02 0.02) = 1.586% kept HA LEU 90 - HN HIS+ 7 5.556% * 0.9617% (0.03 0.02 0.02) = 0.962% Not enough support, support cutoff is 0.35 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): 6 chemical-shift based assignments, quality = 0.448, support = 1.31, residual support = 5.54: HD3 PRO 52 - HN PHE 21 16.667% * 41.0758% (0.17 2.64 13.35) = 41.076% kept HA2 GLY 30 - HN PHE 21 16.667% * 32.3243% (0.76 0.47 0.14) = 32.324% kept HA PRO 31 - HN PHE 21 16.667% * 17.3694% (0.49 0.40 0.02) = 17.369% kept HA GLN 16 - HN PHE 21 16.667% * 4.6458% (0.57 0.09 0.18) = 4.646% kept HA THR 61 - HN PHE 21 16.667% * 3.8515% (0.49 0.09 0.02) = 3.852% kept HA ASN 119 - HN PHE 21 16.667% * 0.7332% (0.41 0.02 0.02) = 0.733% Peak 313 (1.35, 8.94, 123.00 ppm): 8 chemical-shift based assignments, quality = 0.752, support = 1.76, residual support = 4.39: * HG3 LYS+ 20 - HN PHE 21 12.500% * 40.1745% (0.96 2.19 4.11) = 40.175% kept HG LEU 74 - HN PHE 21 12.500% * 19.0375% (0.58 1.73 3.99) = 19.038% kept HG3 ARG+ 22 - HN PHE 21 12.500% * 17.1473% (0.73 1.24 9.03) = 17.147% kept HB3 LYS+ 20 - HN PHE 21 12.500% * 9.5591% (0.17 2.87 4.11) = 9.559% kept HG13 ILE 19 - HN PHE 21 12.500% * 9.0869% (0.76 0.63 0.40) = 9.087% kept HB2 LEU 17 - HN PHE 21 12.500% * 4.4650% (0.98 0.24 0.02) = 4.465% kept QB ALA 11 - HN PHE 21 12.500% * 0.3297% (0.87 0.02 0.02) = 0.330% QB ALA 91 - HN PHE 21 12.500% * 0.1999% (0.53 0.02 0.02) = 0.200% Peak 314 (9.29, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.782, support = 1.83, residual support = 8.65: T HN ILE 29 - HN PHE 21 50.000% * 92.1054% (0.76 10.00 1.88 9.39) = 92.105% kept HN LEU 23 - HN PHE 21 50.000% * 7.8946% (1.00 1.00 1.23 0.02) = 7.895% kept Peak 315 (2.74, 8.94, 123.00 ppm): 8 chemical-shift based assignments, quality = 0.972, support = 2.79, residual support = 19.0: * O HB3 PHE 21 - HN PHE 21 12.500% * 79.5517% (1.00 10.0 2.81 21.79) = 79.552% kept HE3 LYS+ 20 - HN PHE 21 12.500% * 10.8150% (0.92 1.0 2.95 4.11) = 10.815% kept HD3 PRO 52 - HN PHE 21 12.500% * 9.0635% (0.86 1.0 2.64 13.35) = 9.063% kept HA1 GLY 58 - HN PHE 21 12.500% * 0.3809% (0.95 1.0 0.10 0.02) = 0.381% HB3 ASP- 115 - HN PHE 21 12.500% * 0.0753% (0.94 1.0 0.02 0.02) = 0.075% HB2 HIS+ 5 - HN PHE 21 12.500% * 0.0546% (0.69 1.0 0.02 0.02) = 0.055% HB3 HIS+ 6 - HN PHE 21 12.500% * 0.0483% (0.61 1.0 0.02 0.02) = 0.048% HB3 ASN 15 - HN PHE 21 12.500% * 0.0108% (0.14 1.0 0.02 0.12) = 0.011% Peak 316 (6.89, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.962, support = 3.24, residual support = 18.2: QD PHE 21 - HN PHE 21 33.333% * 83.3827% (0.98 3.74 21.79) = 83.383% kept HD22 ASN 15 - HN PHE 21 33.333% * 16.2223% (0.90 0.79 0.12) = 16.222% kept HD21 ASN 119 - HN PHE 21 33.333% * 0.3950% (0.87 0.02 0.02) = 0.395% Peak 317 (0.98, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.67, support = 1.91, residual support = 4.04: HG LEU 74 - HN PHE 21 33.333% * 54.6759% (0.79 1.73 3.99) = 54.676% kept * HG2 LYS+ 20 - HN PHE 21 33.333% * 45.1020% (0.53 2.15 4.11) = 45.102% kept QG1 VAL 99 - HN PHE 21 33.333% * 0.2221% (0.28 0.02 0.02) = 0.222% Peak 318 (5.26, 8.94, 123.00 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 2.29, residual support = 21.8: * O HA PHE 21 - HN PHE 21 100.000% *100.0000% (0.92 10.0 2.29 21.79) = 100.000% kept Peak 319 (1.80, 8.20, 122.83 ppm): 18 chemical-shift based assignments, quality = 0.171, support = 3.03, residual support = 23.6: O HB2 LYS+ 117 - HN LYS+ 117 5.556% * 35.3500% (0.19 10.0 3.43 30.41) = 35.350% kept O HB3 LYS+ 117 - HN LYS+ 117 5.556% * 35.3500% (0.19 10.0 3.43 30.41) = 35.350% kept O HB3 PRO 116 - HN LYS+ 117 5.556% * 26.8931% (0.14 10.0 1.99 5.82) = 26.893% kept HD3 LYS+ 117 - HN LYS+ 117 5.556% * 1.8526% (0.05 1.0 3.76 30.41) = 1.853% kept HD3 PRO 52 - HN LYS+ 117 5.556% * 0.2196% (0.04 1.0 0.52 0.02) = 0.220% HB3 LYS+ 108 - HN LYS+ 117 5.556% * 0.0354% (0.19 1.0 0.02 0.02) = 0.035% HB3 LYS+ 113 - HN LYS+ 117 5.556% * 0.0353% (0.19 1.0 0.02 0.02) = 0.035% HB3 HIS+ 7 - HN LYS+ 117 5.556% * 0.0351% (0.19 1.0 0.02 0.02) = 0.035% HB3 LYS+ 111 - HN LYS+ 117 5.556% * 0.0342% (0.18 1.0 0.02 0.02) = 0.034% HB3 LYS+ 44 - HN LYS+ 117 5.556% * 0.0342% (0.18 1.0 0.02 0.02) = 0.034% HD2 LYS+ 110 - HN LYS+ 117 5.556% * 0.0335% (0.18 1.0 0.02 0.02) = 0.034% HB3 LYS+ 63 - HN LYS+ 117 5.556% * 0.0327% (0.17 1.0 0.02 0.02) = 0.033% HG2 PRO 31 - HN LYS+ 117 5.556% * 0.0284% (0.15 1.0 0.02 0.02) = 0.028% HB2 GLU- 109 - HN LYS+ 117 5.556% * 0.0201% (0.11 1.0 0.02 0.02) = 0.020% HD3 LYS+ 72 - HN LYS+ 117 5.556% * 0.0159% (0.08 1.0 0.02 0.02) = 0.016% HB3 ARG+ 53 - HN LYS+ 117 5.556% * 0.0121% (0.06 1.0 0.02 0.02) = 0.012% HG2 LYS+ 108 - HN LYS+ 117 5.556% * 0.0109% (0.06 1.0 0.02 0.02) = 0.011% HB VAL 73 - HN LYS+ 117 5.556% * 0.0070% (0.04 1.0 0.02 0.02) = 0.007% 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): 15 chemical-shift based assignments, quality = 0.143, support = 3.15, residual support = 27.1: HG3 LYS+ 117 - HN LYS+ 117 6.667% * 48.8965% (0.16 3.50 30.41) = 48.897% kept HG2 LYS+ 117 - HN LYS+ 117 6.667% * 40.2121% (0.13 3.50 30.41) = 40.212% kept QD1 ILE 100 - HN LYS+ 117 6.667% * 7.7103% (0.18 0.47 0.02) = 7.710% kept QG1 VAL 40 - HN LYS+ 117 6.667% * 1.2328% (0.07 0.20 0.02) = 1.233% kept QD1 LEU 90 - HN LYS+ 117 6.667% * 0.3167% (0.18 0.02 0.39) = 0.317% HB ILE 101 - HN LYS+ 117 6.667% * 0.3167% (0.18 0.02 0.02) = 0.317% QG2 ILE 100 - HN LYS+ 117 6.667% * 0.3091% (0.17 0.02 0.02) = 0.309% QG2 VAL 122 - HN LYS+ 117 6.667% * 0.2166% (0.12 0.02 0.02) = 0.217% QG2 VAL 13 - HN LYS+ 117 6.667% * 0.2031% (0.11 0.02 0.02) = 0.203% HG LEU 74 - HN LYS+ 117 6.667% * 0.1492% (0.08 0.02 0.02) = 0.149% QG2 VAL 125 - HN LYS+ 117 6.667% * 0.1142% (0.06 0.02 0.02) = 0.114% QG2 VAL 47 - HN LYS+ 117 6.667% * 0.1142% (0.06 0.02 0.02) = 0.114% QD1 ILE 29 - HN LYS+ 117 6.667% * 0.0835% (0.05 0.02 0.02) = 0.083% QG1 VAL 122 - HN LYS+ 117 6.667% * 0.0663% (0.04 0.02 0.02) = 0.066% QG1 VAL 13 - HN LYS+ 117 6.667% * 0.0586% (0.03 0.02 0.02) = 0.059% Peak 322 (1.75, 8.36, 122.79 ppm): 8 chemical-shift based assignments, quality = 0.507, support = 1.5, residual support = 9.59: HG2 LYS+ 108 - HN LYS+ 108 12.500% * 49.4552% (0.34 2.40 16.92) = 49.455% kept HB2 HIS+ 7 - HN LYS+ 108 12.500% * 31.6886% (0.90 0.59 0.36) = 31.689% kept HD3 PRO 52 - HN LYS+ 108 12.500% * 12.6407% (0.22 0.96 8.68) = 12.641% kept HB3 ARG+ 53 - HN LYS+ 108 12.500% * 2.4425% (0.31 0.13 0.02) = 2.442% kept HB VAL 94 - HN LYS+ 108 12.500% * 1.1131% (0.92 0.02 0.68) = 1.113% kept HB2 ARG+ 84 - HN LYS+ 108 12.500% * 1.0459% (0.87 0.02 0.02) = 1.046% kept HB ILE 48 - HN LYS+ 108 12.500% * 0.9796% (0.15 0.11 0.02) = 0.980% HB3 GLU- 50 - HN LYS+ 108 12.500% * 0.6344% (0.53 0.02 0.02) = 0.634% Peak 323 (4.25, 8.36, 122.79 ppm): 22 chemical-shift based assignments, quality = 0.97, support = 3.17, residual support = 16.3: * O HA LYS+ 108 - HN LYS+ 108 4.545% * 95.3029% (1.00 10.0 3.29 16.92) = 95.303% kept HD3 PRO 52 - HN LYS+ 108 4.545% * 1.9512% (0.42 1.0 0.96 8.68) = 1.951% kept HA VAL 73 - HN LYS+ 108 4.545% * 1.8776% (0.48 1.0 0.81 0.43) = 1.878% kept HA PRO 59 - HN LYS+ 108 4.545% * 0.0951% (1.00 1.0 0.02 0.02) = 0.095% HA HIS+ 4 - HN LYS+ 108 4.545% * 0.0920% (0.97 1.0 0.02 0.02) = 0.092% HA2 GLY 114 - HN LYS+ 108 4.545% * 0.0855% (0.90 1.0 0.02 0.02) = 0.085% HA GLU- 56 - HN LYS+ 108 4.545% * 0.0763% (0.80 1.0 0.02 0.02) = 0.076% HA HIS+ 8 - HN LYS+ 108 4.545% * 0.0728% (0.76 1.0 0.02 0.02) = 0.073% HA GLU- 18 - HN LYS+ 108 4.545% * 0.0692% (0.73 1.0 0.02 0.02) = 0.069% HA GLU- 54 - HN LYS+ 108 4.545% * 0.0617% (0.65 1.0 0.02 0.02) = 0.062% HA SER 49 - HN LYS+ 108 4.545% * 0.0578% (0.61 1.0 0.02 0.02) = 0.058% HA GLU- 75 - HN LYS+ 108 4.545% * 0.0540% (0.57 1.0 0.02 0.02) = 0.054% HA ARG+ 84 - HN LYS+ 108 4.545% * 0.0265% (0.28 1.0 0.02 0.02) = 0.026% HA VAL 65 - HN LYS+ 108 4.545% * 0.0238% (0.25 1.0 0.02 0.02) = 0.024% HA ALA 42 - HN LYS+ 108 4.545% * 0.0238% (0.25 1.0 0.02 0.02) = 0.024% HA LYS+ 110 - HN LYS+ 108 4.545% * 0.0212% (0.22 1.0 0.02 0.02) = 0.021% HA PRO 52 - HN LYS+ 108 4.545% * 0.0189% (0.20 1.0 0.02 8.68) = 0.019% HA SER 85 - HN LYS+ 108 4.545% * 0.0189% (0.20 1.0 0.02 0.02) = 0.019% HD3 PRO 59 - HN LYS+ 108 4.545% * 0.0189% (0.20 1.0 0.02 0.02) = 0.019% HB3 SER 49 - HN LYS+ 108 4.545% * 0.0189% (0.20 1.0 0.02 0.02) = 0.019% HA ALA 91 - HN LYS+ 108 4.545% * 0.0167% (0.18 1.0 0.02 0.02) = 0.017% HA GLU- 12 - HN LYS+ 108 4.545% * 0.0167% (0.18 1.0 0.02 0.02) = 0.017% Peak 324 (4.74, 8.36, 122.79 ppm): 7 chemical-shift based assignments, quality = 0.698, support = 0.453, residual support = 2.03: HA HIS+ 7 - HN LYS+ 108 14.286% * 49.7713% (1.00 0.37 0.36) = 49.771% kept HA PRO 31 - HN LYS+ 108 14.286% * 22.5683% (0.57 0.29 0.02) = 22.568% kept HD3 PRO 52 - HN LYS+ 108 14.286% * 21.2078% (0.16 0.96 8.68) = 21.208% kept HA MET 118 - HN LYS+ 108 14.286% * 1.9782% (0.73 0.02 0.02) = 1.978% kept HA HIS+ 5 - HN LYS+ 108 14.286% * 1.8713% (0.69 0.02 0.02) = 1.871% kept HA VAL 40 - HN LYS+ 108 14.286% * 1.7623% (0.65 0.02 0.02) = 1.762% kept HA2 GLY 30 - HN LYS+ 108 14.286% * 0.8408% (0.31 0.02 0.02) = 0.841% Peak 325 (1.42, 8.36, 122.79 ppm): 11 chemical-shift based assignments, quality = 0.955, support = 2.7, residual support = 16.2: * HG3 LYS+ 108 - HN LYS+ 108 9.091% * 95.5100% (1.00 2.83 16.92) = 95.510% kept HD3 LYS+ 44 - HN LYS+ 108 9.091% * 0.6756% (1.00 0.02 0.02) = 0.676% HD3 LYS+ 113 - HN LYS+ 108 9.091% * 0.5860% (0.87 0.02 0.02) = 0.586% HG3 LYS+ 55 - HN LYS+ 108 9.091% * 0.5643% (0.84 0.02 0.02) = 0.564% QB ALA 37 - HN LYS+ 108 9.091% * 0.5163% (0.76 0.02 0.02) = 0.516% QG2 THR 38 - HN LYS+ 108 9.091% * 0.5163% (0.76 0.02 0.02) = 0.516% QB ALA 42 - HN LYS+ 108 9.091% * 0.4641% (0.69 0.02 0.02) = 0.464% HB3 LYS+ 60 - HN LYS+ 108 9.091% * 0.4098% (0.61 0.02 0.02) = 0.410% HG LEU 90 - HN LYS+ 108 9.091% * 0.3554% (0.53 0.02 0.02) = 0.355% HG LEU 74 - HN LYS+ 108 9.091% * 0.2519% (0.37 0.02 0.12) = 0.252% HD3 LYS+ 20 - HN LYS+ 108 9.091% * 0.1504% (0.22 0.02 0.02) = 0.150% Peak 326 (8.34, 8.36, 122.79 ppm): 1 diagonal assignment: HN LYS+ 108 - HN LYS+ 108 (0.61) kept Reference assignment not found: HN GLU- 109 - HN LYS+ 108 Peak 327 (2.00, 8.36, 122.79 ppm): 13 chemical-shift based assignments, quality = 0.43, support = 2.8, residual support = 15.8: * O HB2 LYS+ 108 - HN LYS+ 108 7.692% * 91.4973% (0.45 10.0 2.96 16.92) = 91.497% kept HB3 GLU- 107 - HN LYS+ 108 7.692% * 3.5381% (0.20 1.0 1.75 1.20) = 3.538% kept HD3 PRO 52 - HN LYS+ 108 7.692% * 3.5087% (0.36 1.0 0.96 8.68) = 3.509% kept HG2 PRO 86 - HN LYS+ 108 7.692% * 0.2041% (1.00 1.0 0.02 0.02) = 0.204% HB2 HIS+ 14 - HN LYS+ 108 7.692% * 0.2023% (0.99 1.0 0.02 0.02) = 0.202% HB VAL 105 - HN LYS+ 108 7.692% * 0.2000% (0.98 1.0 0.02 0.02) = 0.200% HG2 GLU- 64 - HN LYS+ 108 7.692% * 0.1830% (0.90 1.0 0.02 0.02) = 0.183% HG2 PRO 116 - HN LYS+ 108 7.692% * 0.1560% (0.76 1.0 0.02 0.02) = 0.156% HB3 PRO 112 - HN LYS+ 108 7.692% * 0.1482% (0.73 1.0 0.02 0.02) = 0.148% HB2 PRO 112 - HN LYS+ 108 7.692% * 0.1320% (0.65 1.0 0.02 0.02) = 0.132% HB2 LYS+ 44 - HN LYS+ 108 7.692% * 0.1074% (0.53 1.0 0.02 0.02) = 0.107% HB3 GLU- 45 - HN LYS+ 108 7.692% * 0.0630% (0.31 1.0 0.02 0.02) = 0.063% HB3 GLU- 75 - HN LYS+ 108 7.692% * 0.0600% (0.29 1.0 0.02 0.02) = 0.060% 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): 3 diagonal assignments: HN VAL 122 - HN VAL 122 (0.73) kept HN CYS 121 - HN CYS 121 (0.17) kept * HE22 GLN 16 - HE22 GLN 16 (0.04) kept Peak 333 (1.95, 8.11, 122.55 ppm): 36 chemical-shift based assignments, quality = 0.637, support = 2.15, residual support = 14.0: O HB VAL 122 - HN VAL 122 2.778% * 86.8573% (0.70 10.0 2.26 15.65) = 86.857% kept HB VAL 122 - HN CYS 121 2.778% * 5.7164% (0.30 1.0 3.05 7.55) = 5.716% kept HB2 GLU- 75 - HN VAL 122 2.778% * 1.6109% (0.47 1.0 0.55 0.02) = 1.611% kept HD3 PRO 52 - HE22 GLN 16 2.778% * 0.9398% (0.04 1.0 3.97 258.54) = 0.940% HB3 LYS+ 55 - HE22 GLN 16 2.778% * 0.7982% (0.10 1.0 1.32 2.71) = 0.798% HB2 GLU- 75 - HN CYS 121 2.778% * 0.7461% (0.20 1.0 0.59 0.02) = 0.746% HD3 PRO 52 - HN CYS 121 2.778% * 0.5159% (0.10 1.0 0.81 0.15) = 0.516% HB VAL 122 - HE22 GLN 16 2.778% * 0.4271% (0.11 1.0 0.61 0.02) = 0.427% HG3 PRO 31 - HE22 GLN 16 2.778% * 0.4143% (0.11 1.0 0.64 0.13) = 0.414% HB2 GLU- 75 - HE22 GLN 16 2.778% * 0.3417% (0.08 1.0 0.73 0.02) = 0.342% HB3 GLU- 109 - HE22 GLN 16 2.778% * 0.2260% (0.11 1.0 0.33 0.02) = 0.226% HG3 PRO 116 - HE22 GLN 16 2.778% * 0.1904% (0.12 1.0 0.26 0.02) = 0.190% HB VAL 13 - HE22 GLN 16 2.778% * 0.1651% (0.12 1.0 0.23 0.02) = 0.165% HG3 PRO 116 - HN VAL 122 2.778% * 0.0898% (0.73 1.0 0.02 0.02) = 0.090% HB VAL 13 - HN VAL 122 2.778% * 0.0892% (0.72 1.0 0.02 0.02) = 0.089% HB3 GLU- 109 - HN VAL 122 2.778% * 0.0851% (0.69 1.0 0.02 0.02) = 0.085% HG3 PRO 31 - HN VAL 122 2.778% * 0.0807% (0.65 1.0 0.02 0.02) = 0.081% HG3 PRO 104 - HE22 GLN 16 2.778% * 0.0775% (0.06 1.0 0.22 0.02) = 0.077% HB3 LYS+ 55 - HN VAL 122 2.778% * 0.0752% (0.61 1.0 0.02 0.02) = 0.075% HB2 PRO 116 - HE22 GLN 16 2.778% * 0.0716% (0.04 1.0 0.26 0.02) = 0.072% HB ILE 29 - HE22 GLN 16 2.778% * 0.0536% (0.02 1.0 0.42 2.62) = 0.054% HG3 PRO 104 - HN VAL 122 2.778% * 0.0438% (0.36 1.0 0.02 0.02) = 0.044% HG2 PRO 112 - HN VAL 122 2.778% * 0.0404% (0.33 1.0 0.02 0.02) = 0.040% HG3 PRO 116 - HN CYS 121 2.778% * 0.0388% (0.31 1.0 0.02 0.02) = 0.039% HB VAL 13 - HN CYS 121 2.778% * 0.0385% (0.31 1.0 0.02 0.02) = 0.039% HB3 GLU- 109 - HN CYS 121 2.778% * 0.0367% (0.30 1.0 0.02 0.02) = 0.037% HG3 PRO 31 - HN CYS 121 2.778% * 0.0348% (0.28 1.0 0.02 0.02) = 0.035% HB2 PRO 116 - HN VAL 122 2.778% * 0.0338% (0.27 1.0 0.02 0.02) = 0.034% HB3 LYS+ 55 - HN CYS 121 2.778% * 0.0324% (0.26 1.0 0.02 0.02) = 0.032% HD3 PRO 52 - HN VAL 122 2.778% * 0.0294% (0.24 1.0 0.02 0.02) = 0.029% HG2 PRO 112 - HE22 GLN 16 2.778% * 0.0263% (0.05 1.0 0.08 0.02) = 0.026% HG3 PRO 104 - HN CYS 121 2.778% * 0.0189% (0.15 1.0 0.02 0.02) = 0.019% HG2 PRO 112 - HN CYS 121 2.778% * 0.0174% (0.14 1.0 0.02 0.02) = 0.017% HB ILE 29 - HN VAL 122 2.778% * 0.0158% (0.13 1.0 0.02 0.02) = 0.016% HB2 PRO 116 - HN CYS 121 2.778% * 0.0146% (0.12 1.0 0.02 0.02) = 0.015% HB ILE 29 - HN CYS 121 2.778% * 0.0068% (0.06 1.0 0.02 0.02) = 0.007% Peak 334 (0.88, 8.11, 122.55 ppm): 51 chemical-shift based assignments, quality = 0.423, support = 2.33, residual support = 10.6: QG1 VAL 122 - HN VAL 122 1.961% * 25.8737% (0.70 2.75 15.65) = 25.874% kept QG2 VAL 122 - HN VAL 122 1.961% * 23.9429% (0.61 2.94 15.65) = 23.943% kept QG1 VAL 122 - HN CYS 121 1.961% * 8.5145% (0.30 2.10 7.55) = 8.515% kept HG LEU 74 - HN VAL 122 1.961% * 7.9602% (0.37 1.60 2.84) = 7.960% kept QG2 VAL 122 - HN CYS 121 1.961% * 7.2357% (0.26 2.06 7.55) = 7.236% kept HG LEU 74 - HN CYS 121 1.961% * 4.3638% (0.16 2.04 3.75) = 4.364% kept QG2 VAL 47 - HE22 GLN 16 1.961% * 3.3125% (0.12 2.11 6.91) = 3.312% kept QG1 VAL 80 - HE22 GLN 16 1.961% * 2.8179% (0.10 2.06 8.35) = 2.818% kept HG LEU 74 - HE22 GLN 16 1.961% * 2.4265% (0.06 3.03 12.10) = 2.426% kept QD1 LEU 67 - HE22 GLN 16 1.961% * 1.7237% (0.04 2.92 15.05) = 1.724% kept HG13 ILE 68 - HE22 GLN 16 1.961% * 1.6453% (0.04 3.39 6.94) = 1.645% kept QG1 VAL 47 - HE22 GLN 16 1.961% * 1.5784% (0.05 2.24 6.91) = 1.578% kept QG1 VAL 40 - HE22 GLN 16 1.961% * 1.3377% (0.12 0.86 0.35) = 1.338% kept QD1 ILE 100 - HE22 GLN 16 1.961% * 1.3272% (0.09 1.09 0.38) = 1.327% kept QG2 ILE 100 - HE22 GLN 16 1.961% * 0.7221% (0.06 0.87 0.38) = 0.722% QG1 VAL 122 - HE22 GLN 16 1.961% * 0.6545% (0.11 0.43 0.02) = 0.655% QG2 VAL 122 - HE22 GLN 16 1.961% * 0.4858% (0.10 0.37 0.02) = 0.486% QG2 VAL 87 - HE22 GLN 16 1.961% * 0.4705% (0.04 0.88 0.02) = 0.470% HG2 LYS+ 78 - HE22 GLN 16 1.961% * 0.4300% (0.04 0.89 0.37) = 0.430% QG2 ILE 100 - HN CYS 121 1.961% * 0.3109% (0.17 0.14 0.02) = 0.311% QD1 LEU 90 - HE22 GLN 16 1.961% * 0.2259% (0.06 0.29 0.02) = 0.226% QG2 VAL 105 - HE22 GLN 16 1.961% * 0.2001% (0.06 0.26 0.02) = 0.200% HB ILE 101 - HE22 GLN 16 1.961% * 0.1968% (0.02 0.71 0.46) = 0.197% QG2 VAL 47 - HN VAL 122 1.961% * 0.1945% (0.73 0.02 0.02) = 0.195% QG2 VAL 125 - HN VAL 122 1.961% * 0.1945% (0.73 0.02 0.02) = 0.195% QG1 VAL 40 - HN VAL 122 1.961% * 0.1933% (0.72 0.02 0.02) = 0.193% QG1 VAL 80 - HN VAL 122 1.961% * 0.1691% (0.63 0.02 0.02) = 0.169% QD1 ILE 100 - HN VAL 122 1.961% * 0.1506% (0.56 0.02 0.02) = 0.151% QG2 ILE 100 - HN VAL 122 1.961% * 0.1026% (0.38 0.02 0.02) = 0.103% QD1 LEU 90 - HN VAL 122 1.961% * 0.0949% (0.36 0.02 0.02) = 0.095% QG2 VAL 105 - HN VAL 122 1.961% * 0.0949% (0.36 0.02 0.02) = 0.095% QG1 VAL 47 - HN VAL 122 1.961% * 0.0874% (0.33 0.02 0.02) = 0.087% QG2 VAL 47 - HN CYS 121 1.961% * 0.0840% (0.31 0.02 0.02) = 0.084% QG2 VAL 125 - HN CYS 121 1.961% * 0.0840% (0.31 0.02 0.02) = 0.084% QG1 VAL 40 - HN CYS 121 1.961% * 0.0834% (0.31 0.02 0.02) = 0.083% QD1 LEU 67 - HN VAL 122 1.961% * 0.0732% (0.27 0.02 0.02) = 0.073% QG1 VAL 80 - HN CYS 121 1.961% * 0.0730% (0.27 0.02 0.02) = 0.073% QG2 VAL 87 - HN VAL 122 1.961% * 0.0665% (0.25 0.02 0.02) = 0.067% QD1 ILE 100 - HN CYS 121 1.961% * 0.0650% (0.24 0.02 0.02) = 0.065% HG2 LYS+ 78 - HN VAL 122 1.961% * 0.0602% (0.23 0.02 0.02) = 0.060% HG13 ILE 68 - HN VAL 122 1.961% * 0.0602% (0.23 0.02 0.02) = 0.060% QD1 LEU 90 - HN CYS 121 1.961% * 0.0410% (0.15 0.02 0.02) = 0.041% QG2 VAL 105 - HN CYS 121 1.961% * 0.0410% (0.15 0.02 0.02) = 0.041% QG1 VAL 47 - HN CYS 121 1.961% * 0.0377% (0.14 0.02 0.02) = 0.038% HB ILE 101 - HN VAL 122 1.961% * 0.0341% (0.13 0.02 0.02) = 0.034% QD1 LEU 67 - HN CYS 121 1.961% * 0.0316% (0.12 0.02 0.02) = 0.032% QG2 VAL 125 - HE22 GLN 16 1.961% * 0.0314% (0.12 0.02 0.02) = 0.031% QG2 VAL 87 - HN CYS 121 1.961% * 0.0287% (0.11 0.02 0.02) = 0.029% HG13 ILE 68 - HN CYS 121 1.961% * 0.0260% (0.10 0.02 0.02) = 0.026% HG2 LYS+ 78 - HN CYS 121 1.961% * 0.0260% (0.10 0.02 0.02) = 0.026% HB ILE 101 - HN CYS 121 1.961% * 0.0147% (0.06 0.02 0.02) = 0.015% Peak 335 (3.93, 8.11, 122.55 ppm): 36 chemical-shift based assignments, quality = 0.581, support = 2.14, residual support = 15.9: * O HA VAL 122 - HN VAL 122 2.778% * 56.9813% (0.73 10.0 2.26 15.65) = 56.981% kept O HB3 CYS 121 - HN CYS 121 2.778% * 21.6669% (0.31 10.0 1.80 12.92) = 21.667% kept HB3 CYS 121 - HN VAL 122 2.778% * 7.5619% (0.72 1.0 2.71 7.55) = 7.562% kept HA LEU 74 - HN VAL 122 2.778% * 3.8221% (0.67 1.0 1.45 2.84) = 3.822% kept HA VAL 122 - HN CYS 121 2.778% * 3.4321% (0.32 1.0 2.79 7.55) = 3.432% kept HA LEU 74 - HN CYS 121 2.778% * 1.7027% (0.29 1.0 1.50 3.75) = 1.703% kept HA LYS+ 44 - HE22 GLN 16 2.778% * 1.2057% (0.11 1.0 2.85 6.79) = 1.206% kept HD3 PRO 52 - HE22 GLN 16 2.778% * 1.1903% (0.08 1.0 3.97 258.54) = 1.190% kept HD3 PRO 52 - HN CYS 121 2.778% * 0.6534% (0.21 1.0 0.81 0.15) = 0.653% HA LEU 74 - HE22 GLN 16 2.778% * 0.5840% (0.11 1.0 1.38 12.10) = 0.584% HA VAL 122 - HE22 GLN 16 2.778% * 0.2802% (0.12 1.0 0.61 0.02) = 0.280% HA ILE 48 - HE22 GLN 16 2.778% * 0.2109% (0.02 1.0 2.24 20.19) = 0.211% HB3 SER 77 - HE22 GLN 16 2.778% * 0.1507% (0.09 1.0 0.45 1.26) = 0.151% HB3 CYS 121 - HE22 GLN 16 2.778% * 0.0868% (0.12 1.0 0.19 0.02) = 0.087% HB2 SER 77 - HE22 GLN 16 2.778% * 0.0569% (0.03 1.0 0.45 1.26) = 0.057% HA LYS+ 44 - HN VAL 122 2.778% * 0.0523% (0.67 1.0 0.02 0.02) = 0.052% HB THR 96 - HN VAL 122 2.778% * 0.0494% (0.63 1.0 0.02 0.02) = 0.049% HB3 SER 77 - HN VAL 122 2.778% * 0.0420% (0.54 1.0 0.02 0.02) = 0.042% HD3 PRO 52 - HN VAL 122 2.778% * 0.0372% (0.48 1.0 0.02 0.02) = 0.037% HA1 GLY 114 - HN VAL 122 2.778% * 0.0369% (0.47 1.0 0.02 0.02) = 0.037% HA1 GLY 114 - HE22 GLN 16 2.778% * 0.0240% (0.08 1.0 0.08 0.02) = 0.024% HA LYS+ 44 - HN CYS 121 2.778% * 0.0226% (0.29 1.0 0.02 0.02) = 0.023% HB THR 96 - HN CYS 121 2.778% * 0.0213% (0.27 1.0 0.02 0.02) = 0.021% HA THR 96 - HN VAL 122 2.778% * 0.0194% (0.25 1.0 0.02 0.02) = 0.019% HB3 SER 77 - HN CYS 121 2.778% * 0.0181% (0.23 1.0 0.02 0.02) = 0.018% HA1 GLY 114 - HN CYS 121 2.778% * 0.0159% (0.20 1.0 0.02 0.02) = 0.016% HB2 SER 77 - HN VAL 122 2.778% * 0.0158% (0.20 1.0 0.02 0.02) = 0.016% HA ILE 48 - HN VAL 122 2.778% * 0.0117% (0.15 1.0 0.02 0.02) = 0.012% HA ALA 93 - HN VAL 122 2.778% * 0.0100% (0.13 1.0 0.02 0.02) = 0.010% HA THR 96 - HN CYS 121 2.778% * 0.0084% (0.11 1.0 0.02 0.02) = 0.008% HB THR 96 - HE22 GLN 16 2.778% * 0.0080% (0.10 1.0 0.02 0.02) = 0.008% HB2 SER 77 - HN CYS 121 2.778% * 0.0068% (0.09 1.0 0.02 0.02) = 0.007% HA ILE 48 - HN CYS 121 2.778% * 0.0050% (0.06 1.0 0.02 0.02) = 0.005% HA ALA 93 - HN CYS 121 2.778% * 0.0043% (0.06 1.0 0.02 0.02) = 0.004% HA THR 96 - HE22 GLN 16 2.778% * 0.0031% (0.04 1.0 0.02 0.02) = 0.003% HA ALA 93 - HE22 GLN 16 2.778% * 0.0016% (0.02 1.0 0.02 0.02) = 0.002% Peak 336 (2.36, 8.11, 122.55 ppm): 21 chemical-shift based assignments, quality = 0.377, support = 2.08, residual support = 19.6: O HB2 CYS 121 - HN CYS 121 4.762% * 66.6278% (0.30 10.0 1.80 12.92) = 66.628% kept HB2 CYS 121 - HN VAL 122 4.762% * 24.9761% (0.69 1.0 2.91 7.55) = 24.976% kept HD3 PRO 52 - HE22 GLN 16 4.762% * 3.5127% (0.07 1.0 3.97 258.54) = 3.513% kept HD3 PRO 52 - HN CYS 121 4.762% * 1.9284% (0.19 1.0 0.81 0.15) = 1.928% kept HA1 GLY 58 - HE22 GLN 16 4.762% * 0.8768% (0.07 1.0 0.95 1.21) = 0.877% HG2 GLU- 18 - HE22 GLN 16 4.762% * 0.8472% (0.10 1.0 0.67 1.42) = 0.847% HB2 CYS 121 - HE22 GLN 16 4.762% * 0.2671% (0.11 1.0 0.19 0.02) = 0.267% HG2 GLU- 18 - HN VAL 122 4.762% * 0.1575% (0.63 1.0 0.02 0.02) = 0.157% HG3 GLU- 50 - HN VAL 122 4.762% * 0.1388% (0.56 1.0 0.02 0.02) = 0.139% HA1 GLY 58 - HN VAL 122 4.762% * 0.1140% (0.46 1.0 0.02 0.02) = 0.114% HD3 PRO 52 - HN VAL 122 4.762% * 0.1097% (0.44 1.0 0.02 0.02) = 0.110% HB2 HIS+ 3 - HN VAL 122 4.762% * 0.0955% (0.38 1.0 0.02 0.02) = 0.096% HG2 GLU- 18 - HN CYS 121 4.762% * 0.0680% (0.27 1.0 0.02 0.02) = 0.068% HG3 GLU- 50 - HN CYS 121 4.762% * 0.0599% (0.24 1.0 0.02 0.02) = 0.060% HB2 TYR 83 - HE22 GLN 16 4.762% * 0.0522% (0.02 1.0 0.23 5.82) = 0.052% HA1 GLY 58 - HN CYS 121 4.762% * 0.0492% (0.20 1.0 0.02 0.02) = 0.049% HB2 HIS+ 3 - HN CYS 121 4.762% * 0.0412% (0.17 1.0 0.02 0.02) = 0.041% HB2 TYR 83 - HN VAL 122 4.762% * 0.0280% (0.11 1.0 0.02 0.23) = 0.028% HG3 GLU- 50 - HE22 GLN 16 4.762% * 0.0224% (0.09 1.0 0.02 1.55) = 0.022% HB2 HIS+ 3 - HE22 GLN 16 4.762% * 0.0154% (0.06 1.0 0.02 0.02) = 0.015% HB2 TYR 83 - HN CYS 121 4.762% * 0.0121% (0.05 1.0 0.02 0.25) = 0.012% Peak 337 (2.18, 8.11, 122.55 ppm): 39 chemical-shift based assignments, quality = 0.121, support = 3.3, residual support = 38.9: O HG2 GLN 16 - HE22 GLN 16 2.564% * 40.9773% (0.11 10.0 3.45 35.12) = 40.977% kept O HG3 GLN 16 - HE22 GLN 16 2.564% * 39.9878% (0.11 10.0 4.19 35.12) = 39.988% kept HD3 PRO 52 - HE22 GLN 16 2.564% * 4.0495% (0.06 1.0 3.97 258.54) = 4.049% kept HB3 GLU- 75 - HN VAL 122 2.564% * 2.7525% (0.27 1.0 0.55 0.02) = 2.752% kept HD3 PRO 52 - HN CYS 121 2.564% * 2.2230% (0.15 1.0 0.81 0.15) = 2.223% kept HB2 ASP- 82 - HN VAL 122 2.564% * 2.1690% (0.73 1.0 0.16 0.02) = 2.169% kept HB3 GLU- 75 - HN CYS 121 2.564% * 1.2748% (0.12 1.0 0.59 0.02) = 1.275% kept HG2 GLN 102 - HE22 GLN 16 2.564% * 1.1745% (0.12 1.0 0.54 0.11) = 1.174% kept HB2 ASP- 82 - HN CYS 121 2.564% * 0.9750% (0.31 1.0 0.17 0.02) = 0.975% HB3 GLU- 75 - HE22 GLN 16 2.564% * 0.9718% (0.04 1.0 1.21 0.02) = 0.972% HA1 GLY 58 - HE22 GLN 16 2.564% * 0.5956% (0.03 1.0 0.95 1.21) = 0.596% HG2 GLN 102 - HN VAL 122 2.564% * 0.2683% (0.73 1.0 0.02 0.02) = 0.268% HG2 GLN 16 - HN VAL 122 2.564% * 0.2538% (0.69 1.0 0.02 0.02) = 0.254% HG3 GLN 16 - HN VAL 122 2.564% * 0.2477% (0.67 1.0 0.02 0.02) = 0.248% HB3 PRO 104 - HN VAL 122 2.564% * 0.2477% (0.67 1.0 0.02 0.02) = 0.248% HG3 GLU- 54 - HE22 GLN 16 2.564% * 0.2269% (0.02 1.0 0.68 1.19) = 0.227% HG2 PRO 104 - HN VAL 122 2.564% * 0.1948% (0.53 1.0 0.02 0.02) = 0.195% HB2 LYS+ 113 - HE22 GLN 16 2.564% * 0.1378% (0.03 1.0 0.26 0.02) = 0.138% HD3 PRO 52 - HN VAL 122 2.564% * 0.1265% (0.34 1.0 0.02 0.02) = 0.126% HG2 GLN 102 - HN CYS 121 2.564% * 0.1158% (0.32 1.0 0.02 0.02) = 0.116% HG2 MET 126 - HN VAL 122 2.564% * 0.1103% (0.30 1.0 0.02 0.02) = 0.110% HG2 GLN 16 - HN CYS 121 2.564% * 0.1096% (0.30 1.0 0.02 0.02) = 0.110% HG3 GLN 16 - HN CYS 121 2.564% * 0.1069% (0.29 1.0 0.02 0.02) = 0.107% HB3 PRO 104 - HN CYS 121 2.564% * 0.1069% (0.29 1.0 0.02 0.02) = 0.107% HG2 PRO 104 - HN CYS 121 2.564% * 0.0841% (0.23 1.0 0.02 0.02) = 0.084% HA1 GLY 58 - HN VAL 122 2.564% * 0.0774% (0.21 1.0 0.02 0.02) = 0.077% HB2 LYS+ 113 - HN VAL 122 2.564% * 0.0669% (0.18 1.0 0.02 0.02) = 0.067% HG2 MET 126 - HN CYS 121 2.564% * 0.0476% (0.13 1.0 0.02 0.02) = 0.048% HB2 ASP- 82 - HE22 GLN 16 2.564% * 0.0432% (0.12 1.0 0.02 0.02) = 0.043% HB3 LYS+ 78 - HN VAL 122 2.564% * 0.0414% (0.11 1.0 0.02 0.02) = 0.041% HG3 GLU- 54 - HN VAL 122 2.564% * 0.0414% (0.11 1.0 0.02 0.02) = 0.041% HB3 PRO 104 - HE22 GLN 16 2.564% * 0.0400% (0.11 1.0 0.02 0.02) = 0.040% HA1 GLY 58 - HN CYS 121 2.564% * 0.0334% (0.09 1.0 0.02 0.02) = 0.033% HG2 PRO 104 - HE22 GLN 16 2.564% * 0.0315% (0.09 1.0 0.02 0.02) = 0.031% HB2 LYS+ 113 - HN CYS 121 2.564% * 0.0289% (0.08 1.0 0.02 0.02) = 0.029% HB3 LYS+ 78 - HN CYS 121 2.564% * 0.0179% (0.05 1.0 0.02 0.02) = 0.018% HG3 GLU- 54 - HN CYS 121 2.564% * 0.0179% (0.05 1.0 0.02 0.02) = 0.018% HG2 MET 126 - HE22 GLN 16 2.564% * 0.0178% (0.05 1.0 0.02 0.02) = 0.018% HB3 LYS+ 78 - HE22 GLN 16 2.564% * 0.0067% (0.02 1.0 0.02 0.37) = 0.007% Reference assignment not found: HG2 GLN 16 - HE21 GLN 16 Peak 338 (4.42, 8.11, 122.55 ppm): 27 chemical-shift based assignments, quality = 0.57, support = 1.91, residual support = 8.73: * O HA CYS 121 - HN VAL 122 3.704% * 63.6100% (0.73 10.0 1.81 7.55) = 63.610% kept O HA CYS 121 - HN CYS 121 3.704% * 30.4047% (0.31 10.0 2.47 12.92) = 30.405% kept HA VAL 73 - HN VAL 122 3.704% * 1.6998% (0.64 1.0 0.55 0.02) = 1.700% kept HA VAL 73 - HN CYS 121 3.704% * 0.7873% (0.27 1.0 0.59 0.02) = 0.787% HA HIS+ 14 - HE22 GLN 16 3.704% * 0.7245% (0.11 1.0 1.42 2.43) = 0.724% HD3 PRO 52 - HE22 GLN 16 3.704% * 0.7105% (0.04 1.0 3.97 258.54) = 0.710% HA VAL 73 - HE22 GLN 16 3.704% * 0.6014% (0.10 1.0 1.21 1.72) = 0.601% HD3 PRO 52 - HN CYS 121 3.704% * 0.3900% (0.10 1.0 0.81 0.15) = 0.390% HA LYS+ 66 - HE22 GLN 16 3.704% * 0.3486% (0.12 1.0 0.61 0.02) = 0.349% HA CYS 121 - HE22 GLN 16 3.704% * 0.1095% (0.12 1.0 0.19 0.02) = 0.110% HA LYS+ 111 - HE22 GLN 16 3.704% * 0.0958% (0.09 1.0 0.23 0.02) = 0.096% HA LYS+ 66 - HN VAL 122 3.704% * 0.0704% (0.73 1.0 0.02 0.02) = 0.070% HA HIS+ 14 - HN VAL 122 3.704% * 0.0633% (0.65 1.0 0.02 0.02) = 0.063% HA THR 24 - HN VAL 122 3.704% * 0.0612% (0.63 1.0 0.02 0.02) = 0.061% HA LYS+ 111 - HN VAL 122 3.704% * 0.0513% (0.53 1.0 0.02 0.02) = 0.051% HB THR 24 - HN VAL 122 3.704% * 0.0485% (0.50 1.0 0.02 0.02) = 0.048% HA SER 88 - HE22 GLN 16 3.704% * 0.0383% (0.02 1.0 0.38 0.12) = 0.038% HA LYS+ 66 - HN CYS 121 3.704% * 0.0304% (0.31 1.0 0.02 0.02) = 0.030% HA HIS+ 14 - HN CYS 121 3.704% * 0.0273% (0.28 1.0 0.02 0.02) = 0.027% HA THR 24 - HN CYS 121 3.704% * 0.0264% (0.27 1.0 0.02 0.02) = 0.026% HD3 PRO 52 - HN VAL 122 3.704% * 0.0222% (0.23 1.0 0.02 0.02) = 0.022% HA LYS+ 111 - HN CYS 121 3.704% * 0.0221% (0.23 1.0 0.02 0.02) = 0.022% HB THR 24 - HN CYS 121 3.704% * 0.0209% (0.22 1.0 0.02 0.02) = 0.021% HA SER 88 - HN VAL 122 3.704% * 0.0124% (0.13 1.0 0.02 0.02) = 0.012% HA THR 24 - HE22 GLN 16 3.704% * 0.0099% (0.10 1.0 0.02 2.43) = 0.010% HB THR 24 - HE22 GLN 16 3.704% * 0.0078% (0.08 1.0 0.02 2.43) = 0.008% HA SER 88 - HN CYS 121 3.704% * 0.0053% (0.06 1.0 0.02 0.02) = 0.005% Peak 339 (1.18, 8.11, 122.55 ppm): 18 chemical-shift based assignments, quality = 0.474, support = 1.66, residual support = 3.93: HG LEU 74 - HN VAL 122 5.556% * 24.6092% (0.71 1.60 2.84) = 24.609% kept HB2 LEU 74 - HN VAL 122 5.556% * 23.6096% (0.72 1.51 2.84) = 23.610% kept HG LEU 74 - HN CYS 121 5.556% * 13.4909% (0.31 2.04 3.75) = 13.491% kept HB2 LEU 74 - HN CYS 121 5.556% * 12.0842% (0.31 1.79 3.75) = 12.084% kept HG LEU 74 - HE22 GLN 16 5.556% * 7.5015% (0.11 3.03 12.10) = 7.502% kept HB ILE 68 - HN VAL 122 5.556% * 5.4556% (0.50 0.50 0.02) = 5.456% kept HB ILE 68 - HE22 GLN 16 5.556% * 4.1295% (0.08 2.36 6.94) = 4.130% kept HB2 LEU 74 - HE22 GLN 16 5.556% * 3.3563% (0.12 1.33 12.10) = 3.356% kept HB ILE 68 - HN CYS 121 5.556% * 1.7376% (0.22 0.37 0.02) = 1.738% kept HB3 LYS+ 66 - HE22 GLN 16 5.556% * 1.5572% (0.12 0.61 0.02) = 1.557% kept HG3 PRO 59 - HE22 GLN 16 5.556% * 0.9080% (0.08 0.55 0.75) = 0.908% QG2 THR 106 - HE22 GLN 16 5.556% * 0.3907% (0.11 0.16 0.02) = 0.391% HB3 LYS+ 66 - HN VAL 122 5.556% * 0.3147% (0.73 0.02 0.02) = 0.315% QG2 THR 106 - HN VAL 122 5.556% * 0.2983% (0.69 0.02 0.02) = 0.298% HG3 PRO 59 - HN VAL 122 5.556% * 0.2040% (0.47 0.02 0.02) = 0.204% HB3 LYS+ 66 - HN CYS 121 5.556% * 0.1358% (0.31 0.02 0.02) = 0.136% QG2 THR 106 - HN CYS 121 5.556% * 0.1288% (0.30 0.02 0.02) = 0.129% HG3 PRO 59 - HN CYS 121 5.556% * 0.0881% (0.20 0.02 0.02) = 0.088% 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): 14 chemical-shift based assignments, quality = 0.0973, support = 2.77, residual support = 23.5: HG3 LYS+ 117 - HN LYS+ 117 7.143% * 46.0133% (0.09 3.50 30.41) = 46.013% kept HG2 LYS+ 117 - HN LYS+ 117 7.143% * 31.1196% (0.06 3.50 30.41) = 31.120% kept QD1 ILE 100 - HN LYS+ 117 7.143% * 13.6008% (0.20 0.47 0.02) = 13.601% kept QG1 VAL 40 - HN LYS+ 117 7.143% * 5.0290% (0.18 0.20 0.02) = 5.029% kept QG2 VAL 122 - HN LYS+ 117 7.143% * 0.6275% (0.22 0.02 0.02) = 0.627% QG2 ILE 100 - HN LYS+ 117 7.143% * 0.6055% (0.21 0.02 0.02) = 0.606% QD1 LEU 90 - HN LYS+ 117 7.143% * 0.5909% (0.20 0.02 0.39) = 0.591% QG2 VAL 47 - HN LYS+ 117 7.143% * 0.4892% (0.17 0.02 0.02) = 0.489% QG2 VAL 125 - HN LYS+ 117 7.143% * 0.4892% (0.17 0.02 0.02) = 0.489% QG1 VAL 122 - HN LYS+ 117 7.143% * 0.3624% (0.13 0.02 0.02) = 0.362% HB ILE 101 - HN LYS+ 117 7.143% * 0.3624% (0.13 0.02 0.02) = 0.362% HG LEU 74 - HN LYS+ 117 7.143% * 0.3045% (0.11 0.02 0.02) = 0.304% QG1 VAL 80 - HN LYS+ 117 7.143% * 0.2632% (0.09 0.02 0.02) = 0.263% QG2 VAL 13 - HN LYS+ 117 7.143% * 0.1425% (0.05 0.02 0.02) = 0.143% Peak 342 (4.67, 8.11, 122.75 ppm): 24 chemical-shift based assignments, quality = 0.142, support = 1.63, residual support = 10.3: * O HA LYS+ 120 - HN CYS 121 4.167% * 73.5673% (0.13 10.0 1.61 1.04) = 73.567% kept HA GLN 16 - HE22 GLN 16 4.167% * 7.4235% (0.06 1.0 3.69 35.12) = 7.423% kept HA LYS+ 120 - HN VAL 122 4.167% * 3.5310% (0.43 1.0 0.24 0.02) = 3.531% kept HA TYR 83 - HN VAL 122 4.167% * 3.1448% (0.62 1.0 0.15 0.23) = 3.145% kept HA THR 61 - HE22 GLN 16 4.167% * 3.0412% (0.07 1.0 1.32 0.56) = 3.041% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 2.6514% (0.02 1.0 3.97 258.54) = 2.651% kept HA ASN 119 - HE22 GLN 16 4.167% * 1.0571% (0.07 1.0 0.41 0.21) = 1.057% kept HD3 PRO 52 - HN CYS 121 4.167% * 1.0203% (0.04 1.0 0.81 0.15) = 1.020% kept HA TYR 83 - HN CYS 121 4.167% * 1.0077% (0.19 1.0 0.15 0.25) = 1.008% kept HA TYR 83 - HE22 GLN 16 4.167% * 0.9272% (0.10 1.0 0.26 5.82) = 0.927% HA LYS+ 20 - HE22 GLN 16 4.167% * 0.5814% (0.03 1.0 0.48 0.02) = 0.581% HA ASN 119 - HN VAL 122 4.167% * 0.3148% (0.45 1.0 0.02 0.02) = 0.315% HA ASP- 36 - HN VAL 122 4.167% * 0.3148% (0.45 1.0 0.02 0.02) = 0.315% HA THR 61 - HN VAL 122 4.167% * 0.2804% (0.40 1.0 0.02 0.02) = 0.280% HA GLN 16 - HN VAL 122 4.167% * 0.2454% (0.35 1.0 0.02 0.02) = 0.245% HA LYS+ 120 - HE22 GLN 16 4.167% * 0.2099% (0.07 1.0 0.09 0.15) = 0.210% HA LYS+ 20 - HN VAL 122 4.167% * 0.1479% (0.21 1.0 0.02 0.02) = 0.148% HA ASN 119 - HN CYS 121 4.167% * 0.0968% (0.14 1.0 0.02 0.02) = 0.097% HA ASP- 36 - HN CYS 121 4.167% * 0.0968% (0.14 1.0 0.02 0.02) = 0.097% HA THR 61 - HN CYS 121 4.167% * 0.0863% (0.12 1.0 0.02 0.02) = 0.086% HD3 PRO 52 - HN VAL 122 4.167% * 0.0814% (0.12 1.0 0.02 0.02) = 0.081% HA GLN 16 - HN CYS 121 4.167% * 0.0755% (0.11 1.0 0.02 0.02) = 0.076% HA ASP- 36 - HE22 GLN 16 4.167% * 0.0517% (0.07 1.0 0.02 0.02) = 0.052% HA LYS+ 20 - HN CYS 121 4.167% * 0.0455% (0.07 1.0 0.02 0.02) = 0.045% Peak 343 (8.10, 8.11, 122.75 ppm): 3 diagonal assignments: * HN VAL 122 - HN VAL 122 (0.62) kept HN CYS 121 - HN CYS 121 (0.10) kept HE22 GLN 16 - HE22 GLN 16 (0.04) kept Peak 344 (0.89, 8.11, 122.75 ppm): 48 chemical-shift based assignments, quality = 0.338, support = 2.34, residual support = 10.7: * QG1 VAL 122 - HN VAL 122 2.083% * 28.9813% (0.62 2.75 15.65) = 28.981% kept QG2 VAL 122 - HN VAL 122 2.083% * 21.2846% (0.43 2.94 15.65) = 21.285% kept HG LEU 74 - HN VAL 122 2.083% * 8.7958% (0.32 1.60 2.84) = 8.796% kept QG1 VAL 122 - HN CYS 121 2.083% * 6.7981% (0.19 2.10 7.55) = 6.798% kept QG2 VAL 122 - HN CYS 121 2.083% * 4.5850% (0.13 2.06 7.55) = 4.585% kept QG2 VAL 47 - HE22 GLN 16 2.083% * 3.4522% (0.10 2.11 6.91) = 3.452% kept QG1 VAL 80 - HE22 GLN 16 2.083% * 3.4462% (0.10 2.06 8.35) = 3.446% kept HG LEU 74 - HN CYS 121 2.083% * 3.4371% (0.10 2.04 3.75) = 3.437% kept HG LEU 74 - HE22 GLN 16 2.083% * 2.7265% (0.05 3.03 12.10) = 2.727% kept QD1 LEU 67 - HE22 GLN 16 2.083% * 2.6562% (0.05 2.92 15.05) = 2.656% kept HG13 ILE 68 - HE22 GLN 16 2.083% * 2.6272% (0.05 3.39 6.94) = 2.627% kept QG1 VAL 47 - HE22 GLN 16 2.083% * 2.3473% (0.06 2.24 6.91) = 2.347% kept QG1 VAL 40 - HE22 GLN 16 2.083% * 1.3695% (0.09 0.86 0.35) = 1.370% kept QD1 ILE 100 - HE22 GLN 16 2.083% * 1.3621% (0.07 1.09 0.38) = 1.362% kept QG1 VAL 122 - HE22 GLN 16 2.083% * 0.7456% (0.10 0.43 0.02) = 0.746% QG2 VAL 87 - HE22 GLN 16 2.083% * 0.7380% (0.05 0.88 0.02) = 0.738% HG2 LYS+ 78 - HE22 GLN 16 2.083% * 0.6867% (0.05 0.89 0.37) = 0.687% QG2 ILE 100 - HE22 GLN 16 2.083% * 0.5662% (0.04 0.87 0.38) = 0.566% QG2 VAL 122 - HE22 GLN 16 2.083% * 0.4391% (0.07 0.37 0.02) = 0.439% QG2 VAL 105 - HE22 GLN 16 2.083% * 0.2924% (0.07 0.26 0.02) = 0.292% QG1 VAL 80 - HN VAL 122 2.083% * 0.2034% (0.60 0.02 0.02) = 0.203% QG2 VAL 125 - HN VAL 122 2.083% * 0.1994% (0.59 0.02 0.02) = 0.199% QG2 VAL 47 - HN VAL 122 2.083% * 0.1994% (0.59 0.02 0.02) = 0.199% QG1 VAL 40 - HN VAL 122 2.083% * 0.1946% (0.58 0.02 0.02) = 0.195% QD1 LEU 90 - HE22 GLN 16 2.083% * 0.1740% (0.03 0.29 0.02) = 0.174% QG2 ILE 100 - HN CYS 121 2.083% * 0.1709% (0.07 0.14 0.02) = 0.171% QD1 ILE 100 - HN VAL 122 2.083% * 0.1519% (0.45 0.02 0.02) = 0.152% QG2 VAL 105 - HN VAL 122 2.083% * 0.1363% (0.40 0.02 0.02) = 0.136% QG1 VAL 47 - HN VAL 122 2.083% * 0.1278% (0.38 0.02 0.02) = 0.128% QD1 LEU 67 - HN VAL 122 2.083% * 0.1109% (0.33 0.02 0.02) = 0.111% QG2 VAL 87 - HN VAL 122 2.083% * 0.1026% (0.30 0.02 0.02) = 0.103% HG13 ILE 68 - HN VAL 122 2.083% * 0.0945% (0.28 0.02 0.02) = 0.094% HG2 LYS+ 78 - HN VAL 122 2.083% * 0.0945% (0.28 0.02 0.02) = 0.094% QG2 ILE 100 - HN VAL 122 2.083% * 0.0791% (0.23 0.02 0.02) = 0.079% QD1 LEU 90 - HN VAL 122 2.083% * 0.0719% (0.21 0.02 0.02) = 0.072% QG1 VAL 80 - HN CYS 121 2.083% * 0.0626% (0.19 0.02 0.02) = 0.063% QG2 VAL 125 - HN CYS 121 2.083% * 0.0613% (0.18 0.02 0.02) = 0.061% QG2 VAL 47 - HN CYS 121 2.083% * 0.0613% (0.18 0.02 0.02) = 0.061% QG1 VAL 40 - HN CYS 121 2.083% * 0.0599% (0.18 0.02 0.02) = 0.060% QD1 ILE 100 - HN CYS 121 2.083% * 0.0467% (0.14 0.02 0.02) = 0.047% QG2 VAL 105 - HN CYS 121 2.083% * 0.0419% (0.12 0.02 0.02) = 0.042% QG1 VAL 47 - HN CYS 121 2.083% * 0.0393% (0.12 0.02 0.02) = 0.039% QD1 LEU 67 - HN CYS 121 2.083% * 0.0341% (0.10 0.02 0.02) = 0.034% QG2 VAL 125 - HE22 GLN 16 2.083% * 0.0327% (0.10 0.02 0.02) = 0.033% QG2 VAL 87 - HN CYS 121 2.083% * 0.0316% (0.09 0.02 0.02) = 0.032% HG2 LYS+ 78 - HN CYS 121 2.083% * 0.0291% (0.09 0.02 0.02) = 0.029% HG13 ILE 68 - HN CYS 121 2.083% * 0.0291% (0.09 0.02 0.02) = 0.029% QD1 LEU 90 - HN CYS 121 2.083% * 0.0221% (0.07 0.02 0.02) = 0.022% Peak 345 (1.96, 8.11, 122.75 ppm): 36 chemical-shift based assignments, quality = 0.571, support = 2.16, residual support = 14.3: * O HB VAL 122 - HN VAL 122 2.778% * 89.5972% (0.62 10.0 2.26 15.65) = 89.597% kept HB VAL 122 - HN CYS 121 2.778% * 4.2032% (0.19 1.0 3.05 7.55) = 4.203% kept HB2 GLU- 75 - HN VAL 122 2.778% * 1.2066% (0.30 1.0 0.55 0.02) = 1.207% kept HD3 PRO 52 - HE22 GLN 16 2.778% * 0.9583% (0.03 1.0 3.97 258.54) = 0.958% HB3 LYS+ 55 - HE22 GLN 16 2.778% * 0.6645% (0.07 1.0 1.32 2.71) = 0.665% HB VAL 122 - HE22 GLN 16 2.778% * 0.4480% (0.10 1.0 0.61 0.02) = 0.448% HB2 GLU- 75 - HN CYS 121 2.778% * 0.3983% (0.09 1.0 0.59 0.02) = 0.398% HD3 PRO 52 - HN CYS 121 2.778% * 0.3688% (0.06 1.0 0.81 0.15) = 0.369% HG3 PRO 31 - HE22 GLN 16 2.778% * 0.3574% (0.08 1.0 0.64 0.13) = 0.357% HB2 GLU- 75 - HE22 GLN 16 2.778% * 0.2603% (0.05 1.0 0.73 0.02) = 0.260% HB3 GLU- 109 - HE22 GLN 16 2.778% * 0.2414% (0.10 1.0 0.33 0.02) = 0.241% HG3 PRO 116 - HE22 GLN 16 2.778% * 0.1894% (0.10 1.0 0.26 0.02) = 0.189% HB VAL 13 - HE22 GLN 16 2.778% * 0.1672% (0.10 1.0 0.23 0.02) = 0.167% HG3 PRO 104 - HE22 GLN 16 2.778% * 0.1042% (0.07 1.0 0.22 0.02) = 0.104% HB3 GLU- 109 - HN VAL 122 2.778% * 0.0894% (0.62 1.0 0.02 0.02) = 0.089% HB VAL 13 - HN VAL 122 2.778% * 0.0888% (0.62 1.0 0.02 0.02) = 0.089% HG3 PRO 116 - HN VAL 122 2.778% * 0.0878% (0.61 1.0 0.02 0.02) = 0.088% HG3 PRO 31 - HN VAL 122 2.778% * 0.0685% (0.48 1.0 0.02 0.02) = 0.068% HB3 LYS+ 55 - HN VAL 122 2.778% * 0.0615% (0.43 1.0 0.02 0.02) = 0.062% HG3 PRO 104 - HN VAL 122 2.778% * 0.0580% (0.40 1.0 0.02 0.02) = 0.058% HB2 LYS+ 108 - HE22 GLN 16 2.778% * 0.0571% (0.02 1.0 0.39 0.38) = 0.057% HB2 PRO 116 - HE22 GLN 16 2.778% * 0.0482% (0.03 1.0 0.26 0.02) = 0.048% HD3 PRO 52 - HN VAL 122 2.778% * 0.0294% (0.21 1.0 0.02 0.02) = 0.029% HG2 PRO 112 - HN VAL 122 2.778% * 0.0277% (0.19 1.0 0.02 0.02) = 0.028% HB3 GLU- 109 - HN CYS 121 2.778% * 0.0275% (0.19 1.0 0.02 0.02) = 0.028% HB VAL 13 - HN CYS 121 2.778% * 0.0273% (0.19 1.0 0.02 0.02) = 0.027% HG3 PRO 116 - HN CYS 121 2.778% * 0.0270% (0.19 1.0 0.02 0.02) = 0.027% HB2 PRO 116 - HN VAL 122 2.778% * 0.0223% (0.16 1.0 0.02 0.02) = 0.022% HG3 PRO 31 - HN CYS 121 2.778% * 0.0211% (0.15 1.0 0.02 0.02) = 0.021% HB3 LYS+ 55 - HN CYS 121 2.778% * 0.0189% (0.13 1.0 0.02 0.02) = 0.019% HG2 PRO 112 - HE22 GLN 16 2.778% * 0.0183% (0.03 1.0 0.08 0.02) = 0.018% HG3 PRO 104 - HN CYS 121 2.778% * 0.0178% (0.12 1.0 0.02 0.02) = 0.018% HB2 LYS+ 108 - HN VAL 122 2.778% * 0.0177% (0.12 1.0 0.02 0.02) = 0.018% HG2 PRO 112 - HN CYS 121 2.778% * 0.0085% (0.06 1.0 0.02 0.02) = 0.009% HB2 PRO 116 - HN CYS 121 2.778% * 0.0069% (0.05 1.0 0.02 0.02) = 0.007% HB2 LYS+ 108 - HN CYS 121 2.778% * 0.0055% (0.04 1.0 0.02 0.02) = 0.005% Peak 346 (3.93, 8.11, 122.75 ppm): 36 chemical-shift based assignments, quality = 0.499, support = 2.17, residual support = 16.4: O HA VAL 122 - HN VAL 122 2.778% * 62.1396% (0.62 10.0 2.26 15.65) = 62.140% kept O HB3 CYS 121 - HN CYS 121 2.778% * 16.6192% (0.19 10.0 1.80 12.92) = 16.619% kept HB3 CYS 121 - HN VAL 122 2.778% * 8.1372% (0.60 1.0 2.71 7.55) = 8.137% kept HA LEU 74 - HN VAL 122 2.778% * 4.0584% (0.56 1.0 1.45 2.84) = 4.058% kept HA VAL 122 - HN CYS 121 2.778% * 2.6679% (0.19 1.0 2.79 7.55) = 2.668% kept HA LYS+ 44 - HE22 GLN 16 2.778% * 1.3443% (0.09 1.0 2.85 6.79) = 1.344% kept HD3 PRO 52 - HE22 GLN 16 2.778% * 1.3214% (0.07 1.0 3.97 258.54) = 1.321% kept HA LEU 74 - HN CYS 121 2.778% * 1.2887% (0.17 1.0 1.50 3.75) = 1.289% kept HA LEU 74 - HE22 GLN 16 2.778% * 0.6306% (0.09 1.0 1.38 12.10) = 0.631% HD3 PRO 52 - HN CYS 121 2.778% * 0.5085% (0.13 1.0 0.81 0.15) = 0.508% HA VAL 122 - HE22 GLN 16 2.778% * 0.3107% (0.10 1.0 0.61 0.02) = 0.311% HA ILE 48 - HE22 GLN 16 2.778% * 0.2314% (0.02 1.0 2.24 20.19) = 0.231% HB3 SER 77 - HE22 GLN 16 2.778% * 0.1698% (0.08 1.0 0.45 1.26) = 0.170% HB3 CYS 121 - HE22 GLN 16 2.778% * 0.0950% (0.10 1.0 0.19 0.02) = 0.095% HA LYS+ 44 - HN VAL 122 2.778% * 0.0574% (0.58 1.0 0.02 0.02) = 0.057% HB2 SER 77 - HE22 GLN 16 2.778% * 0.0567% (0.03 1.0 0.45 1.26) = 0.057% HB THR 96 - HN VAL 122 2.778% * 0.0520% (0.52 1.0 0.02 0.02) = 0.052% HB3 SER 77 - HN VAL 122 2.778% * 0.0465% (0.47 1.0 0.02 0.02) = 0.046% HA1 GLY 114 - HN VAL 122 2.778% * 0.0428% (0.43 1.0 0.02 0.02) = 0.043% HD3 PRO 52 - HN VAL 122 2.778% * 0.0406% (0.41 1.0 0.02 0.02) = 0.041% HA1 GLY 114 - HE22 GLN 16 2.778% * 0.0283% (0.07 1.0 0.08 0.02) = 0.028% HA THR 96 - HN VAL 122 2.778% * 0.0192% (0.19 1.0 0.02 0.02) = 0.019% HA LYS+ 44 - HN CYS 121 2.778% * 0.0177% (0.18 1.0 0.02 0.02) = 0.018% HB THR 96 - HN CYS 121 2.778% * 0.0160% (0.16 1.0 0.02 0.02) = 0.016% HB2 SER 77 - HN VAL 122 2.778% * 0.0155% (0.16 1.0 0.02 0.02) = 0.016% HB3 SER 77 - HN CYS 121 2.778% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014% HA1 GLY 114 - HN CYS 121 2.778% * 0.0132% (0.13 1.0 0.02 0.02) = 0.013% HA ILE 48 - HN VAL 122 2.778% * 0.0126% (0.13 1.0 0.02 0.02) = 0.013% HA ALA 93 - HN VAL 122 2.778% * 0.0123% (0.12 1.0 0.02 0.02) = 0.012% HB THR 96 - HE22 GLN 16 2.778% * 0.0085% (0.09 1.0 0.02 0.02) = 0.009% HA THR 96 - HN CYS 121 2.778% * 0.0059% (0.06 1.0 0.02 0.02) = 0.006% HB2 SER 77 - HN CYS 121 2.778% * 0.0048% (0.05 1.0 0.02 0.02) = 0.005% HA ILE 48 - HN CYS 121 2.778% * 0.0039% (0.04 1.0 0.02 0.02) = 0.004% HA ALA 93 - HN CYS 121 2.778% * 0.0038% (0.04 1.0 0.02 0.02) = 0.004% HA THR 96 - HE22 GLN 16 2.778% * 0.0032% (0.03 1.0 0.02 0.02) = 0.003% HA ALA 93 - HE22 GLN 16 2.778% * 0.0020% (0.02 1.0 0.02 0.02) = 0.002% Peak 347 (2.19, 8.11, 122.75 ppm): 42 chemical-shift based assignments, quality = 0.0868, support = 3.21, residual support = 41.0: * O HG2 GLN 16 - HE22 GLN 16 2.381% * 49.9126% (0.10 10.0 3.45 35.12) = 49.913% kept O HG3 GLN 16 - HE22 GLN 16 2.381% * 29.8725% (0.06 10.0 4.19 35.12) = 29.873% kept HD3 PRO 52 - HE22 GLN 16 2.381% * 5.0067% (0.05 1.0 3.97 258.54) = 5.007% kept HB3 GLU- 75 - HN VAL 122 2.381% * 2.5418% (0.18 1.0 0.55 0.02) = 2.542% kept HB2 ASP- 82 - HN VAL 122 2.381% * 2.1749% (0.52 1.0 0.16 0.02) = 2.175% kept HD3 PRO 52 - HN CYS 121 2.381% * 1.9266% (0.09 1.0 0.81 0.15) = 1.927% kept HG2 GLN 102 - HE22 GLN 16 2.381% * 1.1455% (0.08 1.0 0.54 0.11) = 1.146% kept HB3 GLU- 75 - HE22 GLN 16 2.381% * 0.9126% (0.03 1.0 1.21 0.02) = 0.913% HB3 GLU- 75 - HN CYS 121 2.381% * 0.8391% (0.05 1.0 0.59 0.02) = 0.839% HG3 GLU- 54 - HE22 GLN 16 2.381% * 0.8030% (0.05 1.0 0.68 1.19) = 0.803% HA1 GLY 58 - HE22 GLN 16 2.381% * 0.7646% (0.03 1.0 0.95 1.21) = 0.765% HB2 ASP- 82 - HN CYS 121 2.381% * 0.6969% (0.16 1.0 0.17 0.02) = 0.697% HB2 LYS+ 113 - HE22 GLN 16 2.381% * 0.4082% (0.06 1.0 0.26 0.02) = 0.408% HB3 PRO 104 - HN VAL 122 2.381% * 0.3102% (0.60 1.0 0.02 0.02) = 0.310% HG2 GLN 16 - HN VAL 122 2.381% * 0.3040% (0.59 1.0 0.02 0.02) = 0.304% HG2 MET 126 - HN VAL 122 2.381% * 0.2574% (0.50 1.0 0.02 0.02) = 0.257% HG2 GLN 102 - HN VAL 122 2.381% * 0.2574% (0.50 1.0 0.02 0.02) = 0.257% HB2 LYS+ 113 - HN VAL 122 2.381% * 0.1949% (0.38 1.0 0.02 0.02) = 0.195% HG3 GLN 16 - HN VAL 122 2.381% * 0.1820% (0.35 1.0 0.02 0.02) = 0.182% HD3 PRO 52 - HN VAL 122 2.381% * 0.1538% (0.30 1.0 0.02 0.02) = 0.154% HG3 GLU- 54 - HN VAL 122 2.381% * 0.1441% (0.28 1.0 0.02 0.02) = 0.144% HG3 GLU- 109 - HE22 GLN 16 2.381% * 0.1174% (0.01 1.0 0.33 0.02) = 0.117% HG2 PRO 104 - HN VAL 122 2.381% * 0.1096% (0.21 1.0 0.02 0.02) = 0.110% HA1 GLY 58 - HN VAL 122 2.381% * 0.0978% (0.19 1.0 0.02 0.02) = 0.098% HB3 PRO 104 - HN CYS 121 2.381% * 0.0954% (0.19 1.0 0.02 0.02) = 0.095% HG2 GLN 16 - HN CYS 121 2.381% * 0.0935% (0.18 1.0 0.02 0.02) = 0.094% HG2 MET 126 - HN CYS 121 2.381% * 0.0792% (0.15 1.0 0.02 0.02) = 0.079% HG2 GLN 102 - HN CYS 121 2.381% * 0.0792% (0.15 1.0 0.02 0.02) = 0.079% HB2 LYS+ 113 - HN CYS 121 2.381% * 0.0600% (0.12 1.0 0.02 0.02) = 0.060% HG3 MET 126 - HN VAL 122 2.381% * 0.0563% (0.11 1.0 0.02 0.02) = 0.056% HG3 GLN 16 - HN CYS 121 2.381% * 0.0560% (0.11 1.0 0.02 0.02) = 0.056% HB3 PRO 104 - HE22 GLN 16 2.381% * 0.0509% (0.10 1.0 0.02 0.02) = 0.051% HG3 GLU- 54 - HN CYS 121 2.381% * 0.0443% (0.09 1.0 0.02 0.02) = 0.044% HB2 ASP- 82 - HE22 GLN 16 2.381% * 0.0441% (0.09 1.0 0.02 0.02) = 0.044% HG3 GLU- 109 - HN VAL 122 2.381% * 0.0435% (0.08 1.0 0.02 0.02) = 0.043% HG2 MET 126 - HE22 GLN 16 2.381% * 0.0423% (0.08 1.0 0.02 0.02) = 0.042% HG2 PRO 104 - HN CYS 121 2.381% * 0.0337% (0.07 1.0 0.02 0.02) = 0.034% HA1 GLY 58 - HN CYS 121 2.381% * 0.0301% (0.06 1.0 0.02 0.02) = 0.030% HG2 PRO 104 - HE22 GLN 16 2.381% * 0.0180% (0.03 1.0 0.02 0.02) = 0.018% HG3 MET 126 - HN CYS 121 2.381% * 0.0173% (0.03 1.0 0.02 0.02) = 0.017% HG3 GLU- 109 - HN CYS 121 2.381% * 0.0134% (0.03 1.0 0.02 0.02) = 0.013% HG3 MET 126 - HE22 GLN 16 2.381% * 0.0092% (0.02 1.0 0.02 0.02) = 0.009% Peak 348 (1.19, 8.11, 122.75 ppm): 18 chemical-shift based assignments, quality = 0.351, support = 1.68, residual support = 4.04: HG LEU 74 - HN VAL 122 5.556% * 31.9066% (0.60 1.60 2.84) = 31.907% kept HB2 LEU 74 - HN VAL 122 5.556% * 15.3469% (0.30 1.51 2.84) = 15.347% kept HG LEU 74 - HN CYS 121 5.556% * 12.4678% (0.18 2.04 3.75) = 12.468% kept HB ILE 68 - HN VAL 122 5.556% * 10.3043% (0.61 0.50 0.02) = 10.304% kept HG LEU 74 - HE22 GLN 16 5.556% * 9.8903% (0.10 3.03 12.10) = 9.890% kept HB ILE 68 - HE22 GLN 16 5.556% * 7.9315% (0.10 2.36 6.94) = 7.932% kept HB2 LEU 74 - HN CYS 121 5.556% * 5.5991% (0.09 1.79 3.75) = 5.599% kept HB ILE 68 - HN CYS 121 5.556% * 2.3394% (0.19 0.37 0.02) = 2.339% kept HB2 LEU 74 - HE22 GLN 16 5.556% * 2.2186% (0.05 1.33 12.10) = 2.219% kept HB3 LYS+ 66 - HE22 GLN 16 5.556% * 1.1052% (0.05 0.61 0.02) = 1.105% kept HB3 LYS+ 66 - HN VAL 122 5.556% * 0.2196% (0.33 0.02 0.02) = 0.220% QG2 THR 106 - HE22 GLN 16 5.556% * 0.2086% (0.04 0.16 0.02) = 0.209% QG2 THR 106 - HN VAL 122 5.556% * 0.1567% (0.23 0.02 0.02) = 0.157% HD2 LYS+ 111 - HN VAL 122 5.556% * 0.1288% (0.19 0.02 0.02) = 0.129% HB3 LYS+ 66 - HN CYS 121 5.556% * 0.0676% (0.10 0.02 0.02) = 0.068% QG2 THR 106 - HN CYS 121 5.556% * 0.0482% (0.07 0.02 0.02) = 0.048% HD2 LYS+ 111 - HN CYS 121 5.556% * 0.0396% (0.06 0.02 0.02) = 0.040% HD2 LYS+ 111 - HE22 GLN 16 5.556% * 0.0212% (0.03 0.02 0.02) = 0.021% Peak 349 (2.35, 8.11, 122.75 ppm): 21 chemical-shift based assignments, quality = 0.312, support = 2.17, residual support = 21.0: O HB2 CYS 121 - HN CYS 121 4.762% * 59.4792% (0.19 10.0 1.80 12.92) = 59.479% kept * HB2 CYS 121 - HN VAL 122 4.762% * 31.2798% (0.62 1.0 2.91 7.55) = 31.280% kept HD3 PRO 52 - HE22 GLN 16 4.762% * 4.2330% (0.06 1.0 3.97 258.54) = 4.233% kept HD3 PRO 52 - HN CYS 121 4.762% * 1.6289% (0.12 1.0 0.81 0.15) = 1.629% kept HA1 GLY 58 - HE22 GLN 16 4.762% * 1.0416% (0.06 1.0 0.95 1.21) = 1.042% kept HG2 GLU- 18 - HE22 GLN 16 4.762% * 0.7201% (0.06 1.0 0.67 1.42) = 0.720% HB2 CYS 121 - HE22 GLN 16 4.762% * 0.3401% (0.10 1.0 0.19 0.02) = 0.340% HG3 GLU- 50 - HN VAL 122 4.762% * 0.2094% (0.60 1.0 0.02 0.02) = 0.209% HB2 HIS+ 3 - HN VAL 122 4.762% * 0.1738% (0.50 1.0 0.02 0.02) = 0.174% HB2 TYR 83 - HE22 GLN 16 4.762% * 0.1401% (0.03 1.0 0.23 5.82) = 0.140% HA1 GLY 58 - HN VAL 122 4.762% * 0.1332% (0.38 1.0 0.02 0.02) = 0.133% HG2 GLU- 18 - HN VAL 122 4.762% * 0.1316% (0.38 1.0 0.02 0.02) = 0.132% HD3 PRO 52 - HN VAL 122 4.762% * 0.1300% (0.37 1.0 0.02 0.02) = 0.130% HB2 TYR 83 - HN VAL 122 4.762% * 0.0740% (0.21 1.0 0.02 0.23) = 0.074% HG3 GLU- 50 - HN CYS 121 4.762% * 0.0644% (0.19 1.0 0.02 0.02) = 0.064% HB2 HIS+ 3 - HN CYS 121 4.762% * 0.0535% (0.15 1.0 0.02 0.02) = 0.053% HA1 GLY 58 - HN CYS 121 4.762% * 0.0410% (0.12 1.0 0.02 0.02) = 0.041% HG2 GLU- 18 - HN CYS 121 4.762% * 0.0405% (0.12 1.0 0.02 0.02) = 0.040% HG3 GLU- 50 - HE22 GLN 16 4.762% * 0.0344% (0.10 1.0 0.02 1.55) = 0.034% HB2 HIS+ 3 - HE22 GLN 16 4.762% * 0.0285% (0.08 1.0 0.02 0.02) = 0.029% HB2 TYR 83 - HN CYS 121 4.762% * 0.0228% (0.07 1.0 0.02 0.25) = 0.023% Peak 350 (0.85, 8.21, 122.47 ppm): 15 chemical-shift based assignments, quality = 0.837, support = 3.18, residual support = 27.2: * HG2 LYS+ 117 - HN LYS+ 117 6.667% * 45.4997% (0.88 3.50 30.41) = 45.500% kept HG3 LYS+ 117 - HN LYS+ 117 6.667% * 43.9095% (0.85 3.50 30.41) = 43.910% kept QD1 ILE 100 - HN LYS+ 117 6.667% * 6.0919% (0.88 0.47 0.02) = 6.092% kept QG1 VAL 94 - HN LYS+ 117 6.667% * 3.0492% (0.30 0.69 0.02) = 3.049% kept QG2 VAL 13 - HN LYS+ 117 6.667% * 0.2579% (0.87 0.02 0.02) = 0.258% HB ILE 101 - HN LYS+ 117 6.667% * 0.2257% (0.76 0.02 0.02) = 0.226% QD1 ILE 29 - HN LYS+ 117 6.667% * 0.1890% (0.64 0.02 0.02) = 0.189% QG1 VAL 13 - HN LYS+ 117 6.667% * 0.1578% (0.53 0.02 0.02) = 0.158% QD1 LEU 90 - HN LYS+ 117 6.667% * 0.1267% (0.43 0.02 0.39) = 0.127% QG2 ILE 100 - HN LYS+ 117 6.667% * 0.1167% (0.39 0.02 0.02) = 0.117% HG LEU 74 - HN LYS+ 117 6.667% * 0.1070% (0.36 0.02 0.02) = 0.107% HG2 LYS+ 113 - HN LYS+ 117 6.667% * 0.1070% (0.36 0.02 0.02) = 0.107% HG3 LYS+ 113 - HN LYS+ 117 6.667% * 0.0649% (0.22 0.02 0.02) = 0.065% QG2 VAL 122 - HN LYS+ 117 6.667% * 0.0515% (0.17 0.02 0.02) = 0.051% QD2 LEU 17 - HN LYS+ 117 6.667% * 0.0456% (0.15 0.02 0.02) = 0.046% Peak 351 (8.21, 8.21, 122.47 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.61) kept Reference assignment not found: HN MET 118 - HN LYS+ 117 Peak 352 (1.80, 8.21, 122.47 ppm): 18 chemical-shift based assignments, quality = 0.798, support = 3.05, residual support = 23.9: * O HB3 LYS+ 117 - HN LYS+ 117 5.556% * 35.8927% (0.88 10.0 3.43 30.41) = 35.893% kept O HB2 LYS+ 117 - HN LYS+ 117 5.556% * 35.5751% (0.87 10.0 3.43 30.41) = 35.575% kept O HB3 PRO 116 - HN LYS+ 117 5.556% * 25.8878% (0.64 10.0 1.99 5.82) = 25.888% kept HD3 LYS+ 117 - HN LYS+ 117 5.556% * 2.0835% (0.27 1.0 3.76 30.41) = 2.083% kept HD3 PRO 52 - HN LYS+ 117 5.556% * 0.2229% (0.21 1.0 0.52 0.02) = 0.223% HB3 LYS+ 108 - HN LYS+ 117 5.556% * 0.0358% (0.88 1.0 0.02 0.02) = 0.036% HB3 LYS+ 113 - HN LYS+ 117 5.556% * 0.0356% (0.87 1.0 0.02 0.02) = 0.036% HB3 LYS+ 111 - HN LYS+ 117 5.556% * 0.0352% (0.86 1.0 0.02 0.02) = 0.035% HB3 LYS+ 44 - HN LYS+ 117 5.556% * 0.0352% (0.86 1.0 0.02 0.02) = 0.035% HB3 HIS+ 7 - HN LYS+ 117 5.556% * 0.0352% (0.86 1.0 0.02 0.02) = 0.035% HD2 LYS+ 110 - HN LYS+ 117 5.556% * 0.0331% (0.81 1.0 0.02 0.02) = 0.033% HB3 LYS+ 63 - HN LYS+ 117 5.556% * 0.0322% (0.79 1.0 0.02 0.02) = 0.032% HG2 PRO 31 - HN LYS+ 117 5.556% * 0.0274% (0.67 1.0 0.02 0.02) = 0.027% HB2 GLU- 109 - HN LYS+ 117 5.556% * 0.0218% (0.53 1.0 0.02 0.02) = 0.022% HD3 LYS+ 72 - HN LYS+ 117 5.556% * 0.0175% (0.43 1.0 0.02 0.02) = 0.017% HB3 ARG+ 53 - HN LYS+ 117 5.556% * 0.0111% (0.27 1.0 0.02 0.02) = 0.011% HG2 LYS+ 108 - HN LYS+ 117 5.556% * 0.0100% (0.24 1.0 0.02 0.02) = 0.010% HB VAL 73 - HN LYS+ 117 5.556% * 0.0080% (0.20 1.0 0.02 0.02) = 0.008% Peak 353 (1.37, 8.21, 122.47 ppm): 10 chemical-shift based assignments, quality = 0.677, support = 1.1, residual support = 1.24: HB3 LYS+ 20 - HN LYS+ 117 10.000% * 34.6916% (0.88 1.39 1.55) = 34.692% kept HB2 LYS+ 20 - HN LYS+ 117 10.000% * 18.2831% (0.76 0.85 1.55) = 18.283% kept QG2 THR 39 - HN LYS+ 117 10.000% * 17.2661% (0.81 0.75 0.51) = 17.266% kept HD3 LYS+ 20 - HN LYS+ 117 10.000% * 11.6928% (0.30 1.37 1.55) = 11.693% kept HG3 LYS+ 20 - HN LYS+ 117 10.000% * 9.6717% (0.24 1.39 1.55) = 9.672% kept HG13 ILE 19 - HN LYS+ 117 10.000% * 7.0340% (0.46 0.54 0.02) = 7.034% kept HB2 LYS+ 120 - HN LYS+ 117 10.000% * 0.4473% (0.79 0.02 0.02) = 0.447% QB ALA 91 - HN LYS+ 117 10.000% * 0.3812% (0.67 0.02 0.25) = 0.381% HG3 ARG+ 22 - HN LYS+ 117 10.000% * 0.2824% (0.50 0.02 0.02) = 0.282% HG LEU 74 - HN LYS+ 117 10.000% * 0.2497% (0.44 0.02 0.02) = 0.250% Peak 354 (4.36, 8.21, 122.47 ppm): 15 chemical-shift based assignments, quality = 0.865, support = 3.37, residual support = 29.9: * O HA LYS+ 117 - HN LYS+ 117 6.667% * 98.2041% (0.88 10.0 3.43 30.41) = 98.204% kept HD3 PRO 52 - HN LYS+ 117 6.667% * 0.8921% (0.31 1.0 0.52 0.02) = 0.892% HA VAL 73 - HN LYS+ 117 6.667% * 0.0980% (0.88 1.0 0.02 0.02) = 0.098% HA2 GLY 26 - HN LYS+ 117 6.667% * 0.0963% (0.86 1.0 0.02 0.02) = 0.096% HA MET 1 - HN LYS+ 117 6.667% * 0.0963% (0.86 1.0 0.02 0.02) = 0.096% HB3 HIS+ 4 - HN LYS+ 117 6.667% * 0.0907% (0.81 1.0 0.02 0.02) = 0.091% HA1 GLY 26 - HN LYS+ 117 6.667% * 0.0907% (0.81 1.0 0.02 0.02) = 0.091% HA HIS+ 3 - HN LYS+ 117 6.667% * 0.0820% (0.74 1.0 0.02 0.02) = 0.082% HA THR 38 - HN LYS+ 117 6.667% * 0.0751% (0.67 1.0 0.02 0.02) = 0.075% HA LYS+ 60 - HN LYS+ 117 6.667% * 0.0635% (0.57 1.0 0.02 0.02) = 0.064% HA ALA 37 - HN LYS+ 117 6.667% * 0.0556% (0.50 1.0 0.02 0.02) = 0.056% HA ASN 57 - HN LYS+ 117 6.667% * 0.0517% (0.46 1.0 0.02 0.02) = 0.052% HB THR 61 - HN LYS+ 117 6.667% * 0.0404% (0.36 1.0 0.02 0.02) = 0.040% HA VAL 94 - HN LYS+ 117 6.667% * 0.0335% (0.30 1.0 0.02 0.02) = 0.033% HA TRP 51 - HN LYS+ 117 6.667% * 0.0303% (0.27 1.0 0.02 0.02) = 0.030% Peak 355 (4.78, 8.21, 122.47 ppm): 7 chemical-shift based assignments, quality = 0.868, support = 1.93, residual support = 5.51: O HA PRO 116 - HN LYS+ 117 14.286% * 94.7174% (0.87 10.0 1.99 5.82) = 94.717% kept HA ASP- 115 - HN LYS+ 117 14.286% * 4.7068% (0.87 1.0 0.99 0.02) = 4.707% kept HD3 PRO 52 - HN LYS+ 117 14.286% * 0.3647% (0.13 1.0 0.52 0.02) = 0.365% HA ASN 15 - HN LYS+ 117 14.286% * 0.0960% (0.88 1.0 0.02 0.02) = 0.096% HA LYS+ 113 - HN LYS+ 117 14.286% * 0.0835% (0.76 1.0 0.02 0.02) = 0.083% HA VAL 40 - HN LYS+ 117 14.286% * 0.0168% (0.15 1.0 0.02 0.02) = 0.017% HA HIS+ 5 - HN LYS+ 117 14.286% * 0.0148% (0.14 1.0 0.02 0.02) = 0.015% Peak 356 (3.93, 8.07, 122.58 ppm): 36 chemical-shift based assignments, quality = 0.68, support = 2.0, residual support = 15.8: * O HB3 CYS 121 - HN CYS 121 2.778% * 51.1316% (0.88 10.0 1.80 12.92) = 51.132% kept O HA VAL 122 - HN VAL 122 2.778% * 24.7364% (0.38 10.0 2.26 15.65) = 24.736% kept HA VAL 122 - HN CYS 121 2.778% * 7.8864% (0.87 1.0 2.79 7.55) = 7.886% kept HA LEU 74 - HN CYS 121 2.778% * 4.1267% (0.85 1.0 1.50 3.75) = 4.127% kept HB3 CYS 121 - HN VAL 122 2.778% * 3.3714% (0.38 1.0 2.71 7.55) = 3.371% kept HA LEU 74 - HN VAL 122 2.778% * 1.7501% (0.37 1.0 1.45 2.84) = 1.750% kept HA LYS+ 44 - HE22 GLN 16 2.778% * 1.5983% (0.17 1.0 2.85 6.79) = 1.598% kept HD3 PRO 52 - HE22 GLN 16 2.778% * 1.5919% (0.12 1.0 3.97 258.54) = 1.592% kept HD3 PRO 52 - HN CYS 121 2.778% * 1.5183% (0.58 1.0 0.81 0.15) = 1.518% kept HA LEU 74 - HE22 GLN 16 2.778% * 0.8147% (0.18 1.0 1.38 12.10) = 0.815% HA VAL 122 - HE22 GLN 16 2.778% * 0.3706% (0.19 1.0 0.61 0.02) = 0.371% HA ILE 48 - HE22 GLN 16 2.778% * 0.2888% (0.04 1.0 2.24 20.19) = 0.289% HB3 SER 77 - HE22 GLN 16 2.778% * 0.1956% (0.14 1.0 0.45 1.26) = 0.196% HB3 CYS 121 - HE22 GLN 16 2.778% * 0.1180% (0.19 1.0 0.19 0.02) = 0.118% HB2 SER 77 - HE22 GLN 16 2.778% * 0.0932% (0.06 1.0 0.45 1.26) = 0.093% HB THR 96 - HN CYS 121 2.778% * 0.0526% (0.81 1.0 0.02 0.02) = 0.053% HA LYS+ 44 - HN CYS 121 2.778% * 0.0520% (0.80 1.0 0.02 0.02) = 0.052% HB3 SER 77 - HN CYS 121 2.778% * 0.0408% (0.63 1.0 0.02 0.02) = 0.041% HA1 GLY 114 - HN CYS 121 2.778% * 0.0323% (0.50 1.0 0.02 0.02) = 0.032% HA1 GLY 114 - HE22 GLN 16 2.778% * 0.0280% (0.11 1.0 0.08 0.02) = 0.028% HA THR 96 - HN CYS 121 2.778% * 0.0234% (0.36 1.0 0.02 0.02) = 0.023% HB THR 96 - HN VAL 122 2.778% * 0.0230% (0.36 1.0 0.02 0.02) = 0.023% HA LYS+ 44 - HN VAL 122 2.778% * 0.0228% (0.35 1.0 0.02 0.02) = 0.023% HB2 SER 77 - HN CYS 121 2.778% * 0.0194% (0.30 1.0 0.02 0.02) = 0.019% HB3 SER 77 - HN VAL 122 2.778% * 0.0179% (0.28 1.0 0.02 0.02) = 0.018% HD3 PRO 52 - HN VAL 122 2.778% * 0.0163% (0.25 1.0 0.02 0.02) = 0.016% HA1 GLY 114 - HN VAL 122 2.778% * 0.0141% (0.22 1.0 0.02 0.02) = 0.014% HA ILE 48 - HN CYS 121 2.778% * 0.0120% (0.18 1.0 0.02 0.02) = 0.012% HB THR 96 - HE22 GLN 16 2.778% * 0.0113% (0.17 1.0 0.02 0.02) = 0.011% HA THR 96 - HN VAL 122 2.778% * 0.0103% (0.16 1.0 0.02 0.02) = 0.010% HB2 SER 77 - HN VAL 122 2.778% * 0.0085% (0.13 1.0 0.02 0.02) = 0.009% HA ALA 93 - HN CYS 121 2.778% * 0.0077% (0.12 1.0 0.02 0.02) = 0.008% HA ILE 48 - HN VAL 122 2.778% * 0.0052% (0.08 1.0 0.02 0.02) = 0.005% HA THR 96 - HE22 GLN 16 2.778% * 0.0050% (0.08 1.0 0.02 0.02) = 0.005% HA ALA 93 - HN VAL 122 2.778% * 0.0034% (0.05 1.0 0.02 0.02) = 0.003% HA ALA 93 - HE22 GLN 16 2.778% * 0.0017% (0.03 1.0 0.02 0.02) = 0.002% Peak 357 (1.17, 8.07, 122.58 ppm): 21 chemical-shift based assignments, quality = 0.585, support = 1.81, residual support = 4.47: HG LEU 74 - HN CYS 121 4.762% * 29.2550% (0.86 2.04 3.75) = 29.255% kept HB2 LEU 74 - HN CYS 121 4.762% * 25.3559% (0.85 1.79 3.75) = 25.356% kept HG LEU 74 - HN VAL 122 4.762% * 10.0821% (0.38 1.60 2.84) = 10.082% kept HG LEU 74 - HE22 GLN 16 4.762% * 9.3629% (0.19 3.03 12.10) = 9.363% kept HB2 LEU 74 - HN VAL 122 4.762% * 9.3592% (0.37 1.51 2.84) = 9.359% kept HB2 LEU 74 - HE22 GLN 16 4.762% * 4.0534% (0.18 1.33 12.10) = 4.053% kept HB ILE 68 - HE22 GLN 16 4.762% * 3.3431% (0.08 2.36 6.94) = 3.343% kept HB ILE 68 - HN CYS 121 4.762% * 2.4440% (0.39 0.37 0.02) = 2.444% kept HB3 LYS+ 66 - HE22 GLN 16 4.762% * 1.8312% (0.18 0.61 0.02) = 1.831% kept HG3 PRO 59 - HE22 GLN 16 4.762% * 1.5102% (0.16 0.55 0.75) = 1.510% kept HB ILE 68 - HN VAL 122 4.762% * 1.4497% (0.17 0.50 0.02) = 1.450% kept QG2 THR 106 - HE22 GLN 16 4.762% * 0.5112% (0.19 0.16 0.02) = 0.511% QG2 THR 106 - HN CYS 121 4.762% * 0.2927% (0.88 0.02 0.02) = 0.293% HB3 LYS+ 66 - HN CYS 121 4.762% * 0.2775% (0.83 0.02 0.02) = 0.277% HG3 PRO 59 - HN CYS 121 4.762% * 0.2544% (0.76 0.02 0.02) = 0.254% HD3 LYS+ 111 - HE22 GLN 16 4.762% * 0.1627% (0.04 0.23 0.02) = 0.163% QG2 THR 106 - HN VAL 122 4.762% * 0.1281% (0.38 0.02 0.02) = 0.128% HB3 LYS+ 66 - HN VAL 122 4.762% * 0.1215% (0.36 0.02 0.02) = 0.121% HG3 PRO 59 - HN VAL 122 4.762% * 0.1114% (0.33 0.02 0.02) = 0.111% HD3 LYS+ 111 - HN CYS 121 4.762% * 0.0653% (0.20 0.02 0.02) = 0.065% HD3 LYS+ 111 - HN VAL 122 4.762% * 0.0286% (0.09 0.02 0.02) = 0.029% Peak 358 (4.42, 8.07, 122.58 ppm): 27 chemical-shift based assignments, quality = 0.662, support = 2.13, residual support = 10.6: O HA CYS 121 - HN CYS 121 3.704% * 66.4706% (0.83 10.0 2.47 12.92) = 66.471% kept O HA CYS 121 - HN VAL 122 3.704% * 26.2727% (0.36 10.0 1.81 7.55) = 26.273% kept HA VAL 73 - HN CYS 121 3.704% * 1.7763% (0.75 1.0 0.59 0.02) = 1.776% kept HD3 PRO 52 - HE22 GLN 16 3.704% * 0.9360% (0.06 1.0 3.97 258.54) = 0.936% HD3 PRO 52 - HN CYS 121 3.704% * 0.8927% (0.27 1.0 0.81 0.15) = 0.893% HA HIS+ 14 - HE22 GLN 16 3.704% * 0.8194% (0.14 1.0 1.42 2.43) = 0.819% HA VAL 73 - HE22 GLN 16 3.704% * 0.7811% (0.16 1.0 1.21 1.72) = 0.781% HA VAL 73 - HN VAL 122 3.704% * 0.7246% (0.33 1.0 0.55 0.02) = 0.725% HA LYS+ 66 - HE22 GLN 16 3.704% * 0.4387% (0.18 1.0 0.61 0.02) = 0.439% HA LYS+ 111 - HE22 GLN 16 3.704% * 0.1519% (0.16 1.0 0.23 0.02) = 0.152% HA CYS 121 - HE22 GLN 16 3.704% * 0.1378% (0.18 1.0 0.19 0.02) = 0.138% HA VAL 99 - HE22 GLN 16 3.704% * 0.1293% (0.03 1.0 0.98 0.61) = 0.129% HA LYS+ 66 - HN CYS 121 3.704% * 0.0665% (0.83 1.0 0.02 0.02) = 0.066% HA LYS+ 111 - HN CYS 121 3.704% * 0.0610% (0.76 1.0 0.02 0.02) = 0.061% HB THR 24 - HN CYS 121 3.704% * 0.0587% (0.73 1.0 0.02 0.02) = 0.059% HA HIS+ 14 - HN CYS 121 3.704% * 0.0537% (0.67 1.0 0.02 0.02) = 0.054% HA THR 24 - HN CYS 121 3.704% * 0.0510% (0.64 1.0 0.02 0.02) = 0.051% HA LYS+ 66 - HN VAL 122 3.704% * 0.0291% (0.36 1.0 0.02 0.02) = 0.029% HA LYS+ 111 - HN VAL 122 3.704% * 0.0267% (0.33 1.0 0.02 0.02) = 0.027% HB THR 24 - HN VAL 122 3.704% * 0.0257% (0.32 1.0 0.02 0.02) = 0.026% HA HIS+ 14 - HN VAL 122 3.704% * 0.0235% (0.29 1.0 0.02 0.02) = 0.024% HA THR 24 - HN VAL 122 3.704% * 0.0223% (0.28 1.0 0.02 0.02) = 0.022% HB THR 24 - HE22 GLN 16 3.704% * 0.0126% (0.16 1.0 0.02 2.43) = 0.013% HA VAL 99 - HN CYS 121 3.704% * 0.0123% (0.15 1.0 0.02 0.02) = 0.012% HA THR 24 - HE22 GLN 16 3.704% * 0.0110% (0.14 1.0 0.02 2.43) = 0.011% HD3 PRO 52 - HN VAL 122 3.704% * 0.0096% (0.12 1.0 0.02 0.02) = 0.010% HA VAL 99 - HN VAL 122 3.704% * 0.0054% (0.07 1.0 0.02 0.02) = 0.005% Peak 359 (1.95, 8.07, 122.58 ppm): 42 chemical-shift based assignments, quality = 0.384, support = 2.17, residual support = 16.9: O HB VAL 122 - HN VAL 122 2.381% * 59.3406% (0.31 10.0 2.26 15.65) = 59.341% kept HB VAL 122 - HN CYS 121 2.381% * 20.6716% (0.70 1.0 3.05 7.55) = 20.672% kept HB2 GLU- 75 - HN CYS 121 2.381% * 4.3600% (0.76 1.0 0.59 0.02) = 4.360% kept HB3 LYS+ 55 - HE22 GLN 16 2.381% * 2.3497% (0.19 1.0 1.32 2.71) = 2.350% kept HD3 PRO 52 - HE22 GLN 16 2.381% * 2.3316% (0.06 1.0 3.97 258.54) = 2.332% kept HD3 PRO 52 - HN CYS 121 2.381% * 2.2238% (0.28 1.0 0.81 0.15) = 2.224% kept HB2 GLU- 75 - HN VAL 122 2.381% * 1.7786% (0.33 1.0 0.55 0.02) = 1.779% kept HG3 PRO 31 - HE22 GLN 16 2.381% * 1.1562% (0.19 1.0 0.64 0.13) = 1.156% kept HB2 GLU- 75 - HE22 GLN 16 2.381% * 1.1493% (0.16 1.0 0.73 0.02) = 1.149% kept HB VAL 122 - HE22 GLN 16 2.381% * 0.8890% (0.15 1.0 0.61 0.02) = 0.889% HB3 GLU- 109 - HE22 GLN 16 2.381% * 0.4581% (0.14 1.0 0.33 0.02) = 0.458% HG3 PRO 116 - HE22 GLN 16 2.381% * 0.4293% (0.17 1.0 0.26 0.02) = 0.429% HB VAL 13 - HE22 GLN 16 2.381% * 0.3626% (0.16 1.0 0.23 0.02) = 0.363% HB2 PRO 116 - HE22 GLN 16 2.381% * 0.2903% (0.11 1.0 0.26 0.02) = 0.290% HB ILE 29 - HE22 GLN 16 2.381% * 0.2617% (0.06 1.0 0.42 2.62) = 0.262% HG3 PRO 31 - HN CYS 121 2.381% * 0.1689% (0.88 1.0 0.02 0.02) = 0.169% HB3 LYS+ 55 - HN CYS 121 2.381% * 0.1659% (0.86 1.0 0.02 0.02) = 0.166% HG3 PRO 116 - HN CYS 121 2.381% * 0.1518% (0.79 1.0 0.02 0.02) = 0.152% HB VAL 13 - HN CYS 121 2.381% * 0.1469% (0.76 1.0 0.02 0.02) = 0.147% HB3 GLU- 109 - HN CYS 121 2.381% * 0.1294% (0.67 1.0 0.02 0.02) = 0.129% HG2 PRO 112 - HN CYS 121 2.381% * 0.1163% (0.60 1.0 0.02 0.02) = 0.116% HG3 PRO 104 - HE22 GLN 16 2.381% * 0.1110% (0.05 1.0 0.22 0.02) = 0.111% HB2 PRO 116 - HN CYS 121 2.381% * 0.1027% (0.53 1.0 0.02 0.02) = 0.103% HG2 PRO 112 - HE22 GLN 16 2.381% * 0.1010% (0.13 1.0 0.08 0.02) = 0.101% HG3 PRO 31 - HN VAL 122 2.381% * 0.0739% (0.38 1.0 0.02 0.02) = 0.074% HB3 LYS+ 55 - HN VAL 122 2.381% * 0.0726% (0.38 1.0 0.02 0.02) = 0.073% HG3 PRO 116 - HN VAL 122 2.381% * 0.0665% (0.35 1.0 0.02 0.02) = 0.066% HB VAL 13 - HN VAL 122 2.381% * 0.0643% (0.33 1.0 0.02 0.02) = 0.064% HB ILE 29 - HN CYS 121 2.381% * 0.0577% (0.30 1.0 0.02 0.02) = 0.058% HB3 GLU- 109 - HN VAL 122 2.381% * 0.0566% (0.29 1.0 0.02 0.02) = 0.057% HB3 PRO 35 - HE22 GLN 16 2.381% * 0.0520% (0.04 1.0 0.13 0.02) = 0.052% HG2 PRO 112 - HN VAL 122 2.381% * 0.0509% (0.26 1.0 0.02 0.02) = 0.051% HG3 PRO 104 - HN CYS 121 2.381% * 0.0471% (0.24 1.0 0.02 0.02) = 0.047% HB2 PRO 116 - HN VAL 122 2.381% * 0.0449% (0.23 1.0 0.02 0.02) = 0.045% HB3 PRO 35 - HN CYS 121 2.381% * 0.0377% (0.20 1.0 0.02 0.02) = 0.038% HB2 LEU 23 - HN CYS 121 2.381% * 0.0261% (0.14 1.0 0.02 0.02) = 0.026% HB ILE 29 - HN VAL 122 2.381% * 0.0253% (0.13 1.0 0.02 0.02) = 0.025% HD3 PRO 52 - HN VAL 122 2.381% * 0.0239% (0.12 1.0 0.02 0.02) = 0.024% HG3 PRO 104 - HN VAL 122 2.381% * 0.0206% (0.11 1.0 0.02 0.02) = 0.021% HB3 PRO 35 - HN VAL 122 2.381% * 0.0165% (0.09 1.0 0.02 0.02) = 0.016% HB2 LEU 23 - HN VAL 122 2.381% * 0.0114% (0.06 1.0 0.02 0.02) = 0.011% HB2 LEU 23 - HE22 GLN 16 2.381% * 0.0056% (0.03 1.0 0.02 13.83) = 0.006% Peak 360 (2.36, 8.07, 122.58 ppm): 21 chemical-shift based assignments, quality = 0.788, support = 1.86, residual support = 18.3: * O HB2 CYS 121 - HN CYS 121 4.762% * 86.9416% (0.86 10.0 1.80 12.92) = 86.942% kept HB2 CYS 121 - HN VAL 122 4.762% * 6.1573% (0.38 1.0 2.91 7.55) = 6.157% kept HD3 PRO 52 - HE22 GLN 16 4.762% * 2.5399% (0.11 1.0 3.97 258.54) = 2.540% kept HD3 PRO 52 - HN CYS 121 4.762% * 2.4225% (0.53 1.0 0.81 0.15) = 2.422% kept HA1 GLY 58 - HE22 GLN 16 4.762% * 0.6314% (0.12 1.0 0.95 1.21) = 0.631% HG2 GLU- 18 - HE22 GLN 16 4.762% * 0.5669% (0.15 1.0 0.67 1.42) = 0.567% HB2 CYS 121 - HE22 GLN 16 4.762% * 0.2006% (0.19 1.0 0.19 0.02) = 0.201% HG3 GLU- 50 - HN CYS 121 4.762% * 0.0824% (0.73 1.0 0.02 0.02) = 0.082% HG2 GLU- 18 - HN CYS 121 4.762% * 0.0790% (0.70 1.0 0.02 0.02) = 0.079% HA1 GLY 58 - HN CYS 121 4.762% * 0.0616% (0.55 1.0 0.02 0.02) = 0.062% HB2 HIS+ 3 - HN CYS 121 4.762% * 0.0599% (0.53 1.0 0.02 0.02) = 0.060% HB2 TYR 83 - HE22 GLN 16 4.762% * 0.0485% (0.04 1.0 0.23 5.82) = 0.048% HG3 GLU- 50 - HN VAL 122 4.762% * 0.0361% (0.32 1.0 0.02 0.02) = 0.036% HG2 GLU- 18 - HN VAL 122 4.762% * 0.0346% (0.31 1.0 0.02 0.02) = 0.035% HA1 GLY 58 - HN VAL 122 4.762% * 0.0269% (0.24 1.0 0.02 0.02) = 0.027% HB2 HIS+ 3 - HN VAL 122 4.762% * 0.0262% (0.23 1.0 0.02 0.02) = 0.026% HD3 PRO 52 - HN VAL 122 4.762% * 0.0260% (0.23 1.0 0.02 0.02) = 0.026% HB2 TYR 83 - HN CYS 121 4.762% * 0.0195% (0.17 1.0 0.02 0.25) = 0.020% HG3 GLU- 50 - HE22 GLN 16 4.762% * 0.0177% (0.16 1.0 0.02 1.55) = 0.018% HB2 HIS+ 3 - HE22 GLN 16 4.762% * 0.0129% (0.11 1.0 0.02 0.02) = 0.013% HB2 TYR 83 - HN VAL 122 4.762% * 0.0085% (0.08 1.0 0.02 0.23) = 0.009% Peak 361 (8.08, 8.07, 122.58 ppm): 3 diagonal assignments: HN CYS 121 - HN CYS 121 (0.87) kept HN VAL 122 - HN VAL 122 (0.17) kept HE22 GLN 16 - HE22 GLN 16 (0.09) kept Reference assignment not found: HN CYS 121 - HN VAL 122 Peak 362 (0.88, 8.07, 122.58 ppm): 54 chemical-shift based assignments, quality = 0.453, support = 2.1, residual support = 8.21: QG2 VAL 122 - HN CYS 121 1.852% * 19.2887% (0.83 2.06 7.55) = 19.289% kept QG1 VAL 122 - HN CYS 121 1.852% * 18.0141% (0.76 2.10 7.55) = 18.014% kept QG2 VAL 122 - HN VAL 122 1.852% * 12.0584% (0.36 2.94 15.65) = 12.058% kept QG1 VAL 122 - HN VAL 122 1.852% * 10.3419% (0.33 2.75 15.65) = 10.342% kept HG LEU 74 - HN CYS 121 1.852% * 10.0451% (0.44 2.04 3.75) = 10.045% kept QG2 VAL 47 - HE22 GLN 16 1.852% * 4.4087% (0.19 2.11 6.91) = 4.409% kept HG LEU 74 - HN VAL 122 1.852% * 3.4618% (0.19 1.60 2.84) = 3.462% kept HG LEU 74 - HE22 GLN 16 1.852% * 3.2149% (0.09 3.03 12.10) = 3.215% kept QG1 VAL 80 - HE22 GLN 16 1.852% * 3.1959% (0.14 2.06 8.35) = 3.196% kept QD1 ILE 100 - HE22 GLN 16 1.852% * 1.9104% (0.16 1.09 0.38) = 1.910% kept QG1 VAL 40 - HE22 GLN 16 1.852% * 1.8123% (0.19 0.86 0.35) = 1.812% kept QD1 LEU 67 - HE22 GLN 16 1.852% * 1.5516% (0.05 2.92 15.05) = 1.552% kept QG1 VAL 47 - HE22 GLN 16 1.852% * 1.4722% (0.06 2.24 6.91) = 1.472% kept HG13 ILE 68 - HE22 GLN 16 1.852% * 1.4293% (0.04 3.39 6.94) = 1.429% kept QG2 ILE 100 - HE22 GLN 16 1.852% * 1.2772% (0.13 0.87 0.38) = 1.277% kept QG2 ILE 100 - HN CYS 121 1.852% * 0.9553% (0.60 0.14 0.02) = 0.955% QG1 VAL 122 - HE22 GLN 16 1.852% * 0.7971% (0.16 0.43 0.02) = 0.797% QG2 VAL 122 - HE22 GLN 16 1.852% * 0.7453% (0.18 0.37 0.02) = 0.745% HB ILE 101 - HE22 GLN 16 1.852% * 0.4232% (0.05 0.71 0.46) = 0.423% QG2 VAL 87 - HE22 GLN 16 1.852% * 0.4160% (0.04 0.88 0.02) = 0.416% QD1 LEU 90 - HE22 GLN 16 1.852% * 0.4067% (0.12 0.29 0.02) = 0.407% HG2 LYS+ 78 - HE22 GLN 16 1.852% * 0.3736% (0.04 0.89 0.37) = 0.374% QG1 VAL 40 - HN CYS 121 1.852% * 0.1963% (0.87 0.02 0.02) = 0.196% QG2 VAL 125 - HN CYS 121 1.852% * 0.1942% (0.86 0.02 0.02) = 0.194% QG2 VAL 47 - HN CYS 121 1.852% * 0.1942% (0.86 0.02 0.02) = 0.194% QG2 VAL 105 - HE22 GLN 16 1.852% * 0.1900% (0.06 0.26 0.02) = 0.190% QD1 ILE 100 - HN CYS 121 1.852% * 0.1625% (0.72 0.02 0.02) = 0.163% QG1 VAL 80 - HN CYS 121 1.852% * 0.1438% (0.64 0.02 0.02) = 0.144% QD1 LEU 90 - HN CYS 121 1.852% * 0.1281% (0.57 0.02 0.02) = 0.128% QG1 VAL 40 - HN VAL 122 1.852% * 0.0859% (0.38 0.02 0.02) = 0.086% QG2 VAL 47 - HN VAL 122 1.852% * 0.0850% (0.38 0.02 0.02) = 0.085% QG2 VAL 125 - HN VAL 122 1.852% * 0.0850% (0.38 0.02 0.02) = 0.085% HG3 LYS+ 117 - HE22 GLN 16 1.852% * 0.0824% (0.03 0.22 0.10) = 0.082% QD1 ILE 100 - HN VAL 122 1.852% * 0.0711% (0.32 0.02 0.02) = 0.071% QG2 VAL 105 - HN CYS 121 1.852% * 0.0676% (0.30 0.02 0.02) = 0.068% QG1 VAL 80 - HN VAL 122 1.852% * 0.0630% (0.28 0.02 0.02) = 0.063% QG1 VAL 47 - HN CYS 121 1.852% * 0.0611% (0.27 0.02 0.02) = 0.061% QG2 ILE 100 - HN VAL 122 1.852% * 0.0596% (0.26 0.02 0.02) = 0.060% QD1 LEU 90 - HN VAL 122 1.852% * 0.0561% (0.25 0.02 0.02) = 0.056% HB ILE 101 - HN CYS 121 1.852% * 0.0551% (0.24 0.02 0.02) = 0.055% QD1 LEU 67 - HN CYS 121 1.852% * 0.0494% (0.22 0.02 0.02) = 0.049% QG2 VAL 87 - HN CYS 121 1.852% * 0.0441% (0.20 0.02 0.02) = 0.044% QG2 VAL 125 - HE22 GLN 16 1.852% * 0.0418% (0.19 0.02 0.02) = 0.042% HG2 LYS+ 78 - HN CYS 121 1.852% * 0.0392% (0.17 0.02 0.02) = 0.039% HG13 ILE 68 - HN CYS 121 1.852% * 0.0392% (0.17 0.02 0.02) = 0.039% HG3 LYS+ 117 - HN CYS 121 1.852% * 0.0347% (0.15 0.02 0.02) = 0.035% QG2 VAL 105 - HN VAL 122 1.852% * 0.0296% (0.13 0.02 0.02) = 0.030% QG1 VAL 47 - HN VAL 122 1.852% * 0.0268% (0.12 0.02 0.02) = 0.027% HB ILE 101 - HN VAL 122 1.852% * 0.0241% (0.11 0.02 0.02) = 0.024% QD1 LEU 67 - HN VAL 122 1.852% * 0.0216% (0.10 0.02 0.02) = 0.022% QG2 VAL 87 - HN VAL 122 1.852% * 0.0193% (0.09 0.02 0.02) = 0.019% HG13 ILE 68 - HN VAL 122 1.852% * 0.0172% (0.08 0.02 0.02) = 0.017% HG2 LYS+ 78 - HN VAL 122 1.852% * 0.0172% (0.08 0.02 0.02) = 0.017% HG3 LYS+ 117 - HN VAL 122 1.852% * 0.0152% (0.07 0.02 0.02) = 0.015% Peak 363 (2.17, 8.07, 122.58 ppm): 36 chemical-shift based assignments, quality = 0.185, support = 3.38, residual support = 39.4: * O HG3 GLN 16 - HE22 GLN 16 2.778% * 45.8325% (0.19 10.0 4.19 35.12) = 45.832% kept O HG2 GLN 16 - HE22 GLN 16 2.778% * 35.0265% (0.14 10.0 3.45 35.12) = 35.026% kept HD3 PRO 52 - HE22 GLN 16 2.778% * 4.2460% (0.09 1.0 3.97 258.54) = 4.246% kept HD3 PRO 52 - HN CYS 121 2.778% * 4.0497% (0.41 1.0 0.81 0.15) = 4.050% kept HB3 GLU- 75 - HN CYS 121 2.778% * 2.6997% (0.38 1.0 0.59 0.02) = 2.700% kept HB2 ASP- 82 - HN CYS 121 2.778% * 1.6110% (0.79 1.0 0.17 0.02) = 1.611% kept HB3 GLU- 75 - HE22 GLN 16 2.778% * 1.1845% (0.08 1.0 1.21 0.02) = 1.185% kept HG2 GLN 102 - HE22 GLN 16 2.778% * 1.1471% (0.17 1.0 0.54 0.11) = 1.147% kept HB3 GLU- 75 - HN VAL 122 2.778% * 1.1013% (0.16 1.0 0.55 0.02) = 1.101% kept HB2 ASP- 82 - HN VAL 122 2.778% * 0.6771% (0.35 1.0 0.16 0.02) = 0.677% HA1 GLY 58 - HE22 GLN 16 2.778% * 0.6104% (0.05 1.0 0.95 1.21) = 0.610% HG3 GLN 16 - HN CYS 121 2.778% * 0.2129% (0.88 1.0 0.02 0.02) = 0.213% HG2 GLN 102 - HN CYS 121 2.778% * 0.1965% (0.81 1.0 0.02 0.02) = 0.197% HG2 PRO 104 - HN CYS 121 2.778% * 0.1965% (0.81 1.0 0.02 0.02) = 0.197% HG2 GLN 16 - HN CYS 121 2.778% * 0.1627% (0.67 1.0 0.02 0.02) = 0.163% HB3 PRO 104 - HN CYS 121 2.778% * 0.1546% (0.64 1.0 0.02 0.02) = 0.155% HG3 GLN 16 - HN VAL 122 2.778% * 0.0932% (0.38 1.0 0.02 0.02) = 0.093% HG2 GLN 102 - HN VAL 122 2.778% * 0.0860% (0.36 1.0 0.02 0.02) = 0.086% HG2 PRO 104 - HN VAL 122 2.778% * 0.0860% (0.36 1.0 0.02 0.02) = 0.086% HG2 GLN 16 - HN VAL 122 2.778% * 0.0712% (0.29 1.0 0.02 0.02) = 0.071% HB3 PRO 104 - HN VAL 122 2.778% * 0.0677% (0.28 1.0 0.02 0.02) = 0.068% HB3 LYS+ 78 - HN CYS 121 2.778% * 0.0657% (0.27 1.0 0.02 0.02) = 0.066% HA1 GLY 58 - HN CYS 121 2.778% * 0.0595% (0.25 1.0 0.02 0.02) = 0.060% HG2 MET 126 - HN CYS 121 2.778% * 0.0474% (0.20 1.0 0.02 0.02) = 0.047% HD3 PRO 52 - HN VAL 122 2.778% * 0.0435% (0.18 1.0 0.02 0.02) = 0.044% HG2 PRO 104 - HE22 GLN 16 2.778% * 0.0423% (0.17 1.0 0.02 0.02) = 0.042% HB2 ASP- 82 - HE22 GLN 16 2.778% * 0.0411% (0.17 1.0 0.02 0.02) = 0.041% HB3 PRO 104 - HE22 GLN 16 2.778% * 0.0333% (0.14 1.0 0.02 0.02) = 0.033% HG3 GLN 102 - HN CYS 121 2.778% * 0.0328% (0.14 1.0 0.02 0.02) = 0.033% HB3 LYS+ 78 - HN VAL 122 2.778% * 0.0288% (0.12 1.0 0.02 0.02) = 0.029% HA1 GLY 58 - HN VAL 122 2.778% * 0.0260% (0.11 1.0 0.02 0.02) = 0.026% HG2 MET 126 - HN VAL 122 2.778% * 0.0207% (0.09 1.0 0.02 0.02) = 0.021% HG3 GLN 102 - HN VAL 122 2.778% * 0.0144% (0.06 1.0 0.02 0.02) = 0.014% HB3 LYS+ 78 - HE22 GLN 16 2.778% * 0.0141% (0.06 1.0 0.02 0.37) = 0.014% HG2 MET 126 - HE22 GLN 16 2.778% * 0.0102% (0.04 1.0 0.02 0.02) = 0.010% HG3 GLN 102 - HE22 GLN 16 2.778% * 0.0071% (0.03 1.0 0.02 0.11) = 0.007% Peak 364 (0.86, 8.17, 122.42 ppm): 15 chemical-shift based assignments, quality = 0.19, support = 3.11, residual support = 26.7: HG3 LYS+ 117 - HN LYS+ 117 6.667% * 48.9747% (0.21 3.50 30.41) = 48.975% kept HG2 LYS+ 117 - HN LYS+ 117 6.667% * 38.8695% (0.17 3.50 30.41) = 38.870% kept QD1 ILE 100 - HN LYS+ 117 6.667% * 8.3557% (0.26 0.47 0.02) = 8.356% kept QG1 VAL 40 - HN LYS+ 117 6.667% * 1.6122% (0.12 0.20 0.02) = 1.612% kept QD1 LEU 90 - HN LYS+ 117 6.667% * 0.3593% (0.27 0.02 0.39) = 0.359% QG2 ILE 100 - HN LYS+ 117 6.667% * 0.3537% (0.26 0.02 0.02) = 0.354% HB ILE 101 - HN LYS+ 117 6.667% * 0.3287% (0.24 0.02 0.02) = 0.329% QG2 VAL 122 - HN LYS+ 117 6.667% * 0.2661% (0.20 0.02 0.02) = 0.266% QG2 VAL 13 - HN LYS+ 117 6.667% * 0.1928% (0.14 0.02 0.02) = 0.193% HG LEU 74 - HN LYS+ 117 6.667% * 0.1653% (0.12 0.02 0.02) = 0.165% QG2 VAL 47 - HN LYS+ 117 6.667% * 0.1507% (0.11 0.02 0.02) = 0.151% QG2 VAL 125 - HN LYS+ 117 6.667% * 0.1507% (0.11 0.02 0.02) = 0.151% QG1 VAL 122 - HN LYS+ 117 6.667% * 0.0914% (0.07 0.02 0.02) = 0.091% QD1 ILE 29 - HN LYS+ 117 6.667% * 0.0725% (0.05 0.02 0.02) = 0.073% QG1 VAL 80 - HN LYS+ 117 6.667% * 0.0566% (0.04 0.02 0.02) = 0.057% Peak 365 (1.78, 8.17, 122.42 ppm): 18 chemical-shift based assignments, quality = 0.232, support = 2.85, residual support = 20.6: * O HB3 PRO 116 - HN LYS+ 117 5.556% * 39.1824% (0.27 10.0 1.99 5.82) = 39.182% kept O HB2 LYS+ 117 - HN LYS+ 117 5.556% * 31.5877% (0.22 10.0 3.43 30.41) = 31.588% kept O HB3 LYS+ 117 - HN LYS+ 117 5.556% * 28.6453% (0.20 10.0 3.43 30.41) = 28.645% kept HD3 PRO 52 - HN LYS+ 117 5.556% * 0.2390% (0.06 1.0 0.52 0.02) = 0.239% HG2 PRO 31 - HN LYS+ 117 5.556% * 0.0394% (0.27 1.0 0.02 0.02) = 0.039% HB3 LYS+ 63 - HN LYS+ 117 5.556% * 0.0373% (0.26 1.0 0.02 0.02) = 0.037% HD2 LYS+ 110 - HN LYS+ 117 5.556% * 0.0364% (0.25 1.0 0.02 0.02) = 0.036% HB3 HIS+ 7 - HN LYS+ 117 5.556% * 0.0329% (0.23 1.0 0.02 0.02) = 0.033% HB3 LYS+ 113 - HN LYS+ 117 5.556% * 0.0316% (0.22 1.0 0.02 0.02) = 0.032% HB3 LYS+ 108 - HN LYS+ 117 5.556% * 0.0301% (0.21 1.0 0.02 0.02) = 0.030% HB3 ARG+ 53 - HN LYS+ 117 5.556% * 0.0301% (0.21 1.0 0.02 0.02) = 0.030% HG2 LYS+ 108 - HN LYS+ 117 5.556% * 0.0286% (0.20 1.0 0.02 0.02) = 0.029% HB3 LYS+ 44 - HN LYS+ 117 5.556% * 0.0239% (0.17 1.0 0.02 0.02) = 0.024% HB3 LYS+ 111 - HN LYS+ 117 5.556% * 0.0239% (0.17 1.0 0.02 0.02) = 0.024% HB2 ARG+ 84 - HN LYS+ 117 5.556% * 0.0088% (0.06 1.0 0.02 0.02) = 0.009% HB2 GLU- 109 - HN LYS+ 117 5.556% * 0.0078% (0.05 1.0 0.02 0.02) = 0.008% HB2 HIS+ 7 - HN LYS+ 117 5.556% * 0.0078% (0.05 1.0 0.02 0.02) = 0.008% HB VAL 94 - HN LYS+ 117 5.556% * 0.0069% (0.05 1.0 0.02 0.02) = 0.007% Peak 366 (1.17, 8.07, 122.54 ppm): 21 chemical-shift based assignments, quality = 0.632, support = 1.79, residual support = 4.3: HG LEU 74 - HN CYS 121 4.762% * 29.3024% (0.92 2.04 3.75) = 29.302% kept HB2 LEU 74 - HN CYS 121 4.762% * 24.2467% (0.87 1.79 3.75) = 24.247% kept HG LEU 74 - HN VAL 122 4.762% * 12.4825% (0.50 1.60 2.84) = 12.483% kept HB2 LEU 74 - HN VAL 122 4.762% * 11.0628% (0.47 1.51 2.84) = 11.063% kept HG LEU 74 - HE22 GLN 16 4.762% * 8.3843% (0.18 3.03 12.10) = 8.384% kept HB2 LEU 74 - HE22 GLN 16 4.762% * 3.4654% (0.17 1.33 12.10) = 3.465% kept HB ILE 68 - HE22 GLN 16 4.762% * 2.5013% (0.07 2.36 6.94) = 2.501% kept HB ILE 68 - HN CYS 121 4.762% * 2.0453% (0.35 0.37 0.02) = 2.045% kept HB3 LYS+ 66 - HE22 GLN 16 4.762% * 1.5516% (0.16 0.61 0.02) = 1.552% kept HB ILE 68 - HN VAL 122 4.762% * 1.4997% (0.19 0.50 0.02) = 1.500% kept HG3 PRO 59 - HE22 GLN 16 4.762% * 1.4365% (0.17 0.55 0.75) = 1.436% kept QG2 THR 106 - HE22 GLN 16 4.762% * 0.4488% (0.18 0.16 0.02) = 0.449% QG2 THR 106 - HN CYS 121 4.762% * 0.2874% (0.92 0.02 0.02) = 0.287% HG3 PRO 59 - HN CYS 121 4.762% * 0.2707% (0.87 0.02 0.02) = 0.271% HB3 LYS+ 66 - HN CYS 121 4.762% * 0.2630% (0.84 0.02 0.02) = 0.263% HD3 LYS+ 111 - HE22 GLN 16 4.762% * 0.1816% (0.05 0.23 0.02) = 0.182% QG2 THR 106 - HN VAL 122 4.762% * 0.1555% (0.50 0.02 0.02) = 0.156% HG3 PRO 59 - HN VAL 122 4.762% * 0.1465% (0.47 0.02 0.02) = 0.146% HB3 LYS+ 66 - HN VAL 122 4.762% * 0.1423% (0.46 0.02 0.02) = 0.142% HD3 LYS+ 111 - HN CYS 121 4.762% * 0.0815% (0.26 0.02 0.02) = 0.082% HD3 LYS+ 111 - HN VAL 122 4.762% * 0.0441% (0.14 0.02 0.02) = 0.044% Peak 367 (3.93, 8.07, 122.54 ppm): 33 chemical-shift based assignments, quality = 0.738, support = 2.01, residual support = 15.3: O HB3 CYS 121 - HN CYS 121 3.030% * 48.3687% (0.94 10.0 1.80 12.92) = 48.369% kept O HA VAL 122 - HN VAL 122 3.030% * 28.1630% (0.49 10.0 2.26 15.65) = 28.163% kept HA VAL 122 - HN CYS 121 3.030% * 7.2639% (0.91 1.0 2.79 7.55) = 7.264% kept HA LEU 74 - HN CYS 121 3.030% * 4.0092% (0.93 1.0 1.50 3.75) = 4.009% kept * HB3 CYS 121 - HN VAL 122 3.030% * 3.9422% (0.51 1.0 2.71 7.55) = 3.942% kept HA LEU 74 - HN VAL 122 3.030% * 2.1017% (0.50 1.0 1.45 2.84) = 2.102% kept HD3 PRO 52 - HN CYS 121 3.030% * 1.4395% (0.62 1.0 0.81 0.15) = 1.439% kept HD3 PRO 52 - HE22 GLN 16 3.030% * 1.3493% (0.12 1.0 3.97 258.54) = 1.349% kept HA LYS+ 44 - HE22 GLN 16 3.030% * 1.3426% (0.16 1.0 2.85 6.79) = 1.343% kept HA LEU 74 - HE22 GLN 16 3.030% * 0.7077% (0.18 1.0 1.38 12.10) = 0.708% HA VAL 122 - HE22 GLN 16 3.030% * 0.3051% (0.17 1.0 0.61 0.02) = 0.305% HA ILE 48 - HE22 GLN 16 3.030% * 0.2506% (0.04 1.0 2.24 20.19) = 0.251% HB3 SER 77 - HE22 GLN 16 3.030% * 0.1607% (0.13 1.0 0.45 1.26) = 0.161% HB3 CYS 121 - HE22 GLN 16 3.030% * 0.0998% (0.18 1.0 0.19 0.02) = 0.100% HB2 SER 77 - HE22 GLN 16 3.030% * 0.0950% (0.07 1.0 0.45 1.26) = 0.095% HB THR 96 - HN CYS 121 3.030% * 0.0521% (0.91 1.0 0.02 0.02) = 0.052% HA LYS+ 44 - HN CYS 121 3.030% * 0.0489% (0.85 1.0 0.02 0.02) = 0.049% HB3 SER 77 - HN CYS 121 3.030% * 0.0375% (0.65 1.0 0.02 0.02) = 0.038% HB THR 96 - HN VAL 122 3.030% * 0.0282% (0.49 1.0 0.02 0.02) = 0.028% HA LYS+ 44 - HN VAL 122 3.030% * 0.0264% (0.46 1.0 0.02 0.02) = 0.026% HA THR 96 - HN CYS 121 3.030% * 0.0263% (0.46 1.0 0.02 0.02) = 0.026% HA1 GLY 114 - HN CYS 121 3.030% * 0.0263% (0.46 1.0 0.02 0.02) = 0.026% HB2 SER 77 - HN CYS 121 3.030% * 0.0222% (0.39 1.0 0.02 0.02) = 0.022% HA1 GLY 114 - HE22 GLN 16 3.030% * 0.0204% (0.09 1.0 0.08 0.02) = 0.020% HB3 SER 77 - HN VAL 122 3.030% * 0.0203% (0.35 1.0 0.02 0.02) = 0.020% HD3 PRO 52 - HN VAL 122 3.030% * 0.0191% (0.33 1.0 0.02 0.02) = 0.019% HA THR 96 - HN VAL 122 3.030% * 0.0142% (0.25 1.0 0.02 0.02) = 0.014% HA1 GLY 114 - HN VAL 122 3.030% * 0.0142% (0.25 1.0 0.02 0.02) = 0.014% HB2 SER 77 - HN VAL 122 3.030% * 0.0120% (0.21 1.0 0.02 0.02) = 0.012% HA ILE 48 - HN CYS 121 3.030% * 0.0116% (0.20 1.0 0.02 0.02) = 0.012% HB THR 96 - HE22 GLN 16 3.030% * 0.0100% (0.17 1.0 0.02 0.02) = 0.010% HA ILE 48 - HN VAL 122 3.030% * 0.0063% (0.11 1.0 0.02 0.02) = 0.006% HA THR 96 - HE22 GLN 16 3.030% * 0.0051% (0.09 1.0 0.02 0.02) = 0.005% Peak 368 (4.42, 8.07, 122.54 ppm): 27 chemical-shift based assignments, quality = 0.76, support = 2.11, residual support = 10.4: * O HA CYS 121 - HN CYS 121 3.704% * 62.7957% (0.94 10.0 2.47 12.92) = 62.796% kept O HA CYS 121 - HN VAL 122 3.704% * 30.6799% (0.51 10.0 1.81 7.55) = 30.680% kept HA VAL 73 - HN CYS 121 3.704% * 1.6308% (0.82 1.0 0.59 0.02) = 1.631% kept HA VAL 73 - HN VAL 122 3.704% * 0.8223% (0.44 1.0 0.55 0.02) = 0.822% HD3 PRO 52 - HN CYS 121 3.704% * 0.8052% (0.30 1.0 0.81 0.15) = 0.805% HA HIS+ 14 - HE22 GLN 16 3.704% * 0.7908% (0.17 1.0 1.42 2.43) = 0.791% HD3 PRO 52 - HE22 GLN 16 3.704% * 0.7548% (0.06 1.0 3.97 258.54) = 0.755% HA VAL 73 - HE22 GLN 16 3.704% * 0.6411% (0.16 1.0 1.21 1.72) = 0.641% HA LYS+ 66 - HE22 GLN 16 3.704% * 0.3705% (0.18 1.0 0.61 0.02) = 0.370% HA CYS 121 - HE22 GLN 16 3.704% * 0.1164% (0.18 1.0 0.19 0.02) = 0.116% HA LYS+ 111 - HE22 GLN 16 3.704% * 0.0961% (0.12 1.0 0.23 0.02) = 0.096% HA LYS+ 66 - HN CYS 121 3.704% * 0.0628% (0.94 1.0 0.02 0.02) = 0.063% HA HIS+ 14 - HN CYS 121 3.704% * 0.0580% (0.87 1.0 0.02 0.02) = 0.058% HA THR 24 - HN CYS 121 3.704% * 0.0563% (0.84 1.0 0.02 0.02) = 0.056% HA SER 88 - HE22 GLN 16 3.704% * 0.0459% (0.04 1.0 0.38 0.12) = 0.046% HA LYS+ 111 - HN CYS 121 3.704% * 0.0431% (0.65 1.0 0.02 0.02) = 0.043% HB THR 24 - HN CYS 121 3.704% * 0.0406% (0.61 1.0 0.02 0.02) = 0.041% HA LYS+ 66 - HN VAL 122 3.704% * 0.0340% (0.51 1.0 0.02 0.02) = 0.034% HA HIS+ 14 - HN VAL 122 3.704% * 0.0314% (0.47 1.0 0.02 0.02) = 0.031% HA THR 24 - HN VAL 122 3.704% * 0.0305% (0.46 1.0 0.02 0.02) = 0.030% HA LYS+ 111 - HN VAL 122 3.704% * 0.0233% (0.35 1.0 0.02 0.02) = 0.023% HB THR 24 - HN VAL 122 3.704% * 0.0220% (0.33 1.0 0.02 0.02) = 0.022% HA SER 88 - HN CYS 121 3.704% * 0.0124% (0.19 1.0 0.02 0.02) = 0.012% HA THR 24 - HE22 GLN 16 3.704% * 0.0108% (0.16 1.0 0.02 2.43) = 0.011% HD3 PRO 52 - HN VAL 122 3.704% * 0.0107% (0.16 1.0 0.02 0.02) = 0.011% HB THR 24 - HE22 GLN 16 3.704% * 0.0078% (0.12 1.0 0.02 2.43) = 0.008% HA SER 88 - HN VAL 122 3.704% * 0.0067% (0.10 1.0 0.02 0.02) = 0.007% Peak 369 (1.95, 8.07, 122.54 ppm): 39 chemical-shift based assignments, quality = 0.467, support = 2.18, residual support = 16.3: O HB VAL 122 - HN VAL 122 2.564% * 65.2709% (0.42 10.0 2.26 15.65) = 65.271% kept HB VAL 122 - HN CYS 121 2.564% * 18.3947% (0.79 1.0 3.05 7.55) = 18.395% kept HB2 GLU- 75 - HN CYS 121 2.564% * 3.5815% (0.79 1.0 0.59 0.02) = 3.581% kept HD3 PRO 52 - HN CYS 121 2.564% * 1.9006% (0.30 1.0 0.81 0.15) = 1.901% kept HB2 GLU- 75 - HN VAL 122 2.564% * 1.8059% (0.42 1.0 0.55 0.02) = 1.806% kept HD3 PRO 52 - HE22 GLN 16 2.564% * 1.7815% (0.06 1.0 3.97 258.54) = 1.782% kept HB3 LYS+ 55 - HE22 GLN 16 2.564% * 1.7644% (0.17 1.0 1.32 2.71) = 1.764% kept HG3 PRO 31 - HE22 GLN 16 2.564% * 0.8759% (0.18 1.0 0.64 0.13) = 0.876% HB2 GLU- 75 - HE22 GLN 16 2.564% * 0.8440% (0.15 1.0 0.73 0.02) = 0.844% HB VAL 122 - HE22 GLN 16 2.564% * 0.7072% (0.15 1.0 0.61 0.02) = 0.707% HB3 GLU- 109 - HE22 GLN 16 2.564% * 0.3661% (0.14 1.0 0.33 0.02) = 0.366% HG3 PRO 116 - HE22 GLN 16 2.564% * 0.3370% (0.17 1.0 0.26 0.02) = 0.337% HB VAL 13 - HE22 GLN 16 2.564% * 0.2859% (0.16 1.0 0.23 0.02) = 0.286% HB2 PRO 116 - HE22 GLN 16 2.564% * 0.2067% (0.10 1.0 0.26 0.02) = 0.207% HB ILE 29 - HE22 GLN 16 2.564% * 0.1806% (0.06 1.0 0.42 2.62) = 0.181% HG3 PRO 31 - HN CYS 121 2.564% * 0.1431% (0.93 1.0 0.02 0.02) = 0.143% HB3 LYS+ 55 - HN CYS 121 2.564% * 0.1394% (0.91 1.0 0.02 0.02) = 0.139% HG3 PRO 116 - HN CYS 121 2.564% * 0.1333% (0.87 1.0 0.02 0.02) = 0.133% HB VAL 13 - HN CYS 121 2.564% * 0.1295% (0.84 1.0 0.02 0.02) = 0.130% HB3 GLU- 109 - HN CYS 121 2.564% * 0.1156% (0.75 1.0 0.02 0.02) = 0.116% HG3 PRO 104 - HE22 GLN 16 2.564% * 0.0940% (0.06 1.0 0.22 0.02) = 0.094% HG2 PRO 112 - HN CYS 121 2.564% * 0.0934% (0.61 1.0 0.02 0.02) = 0.093% HB2 PRO 116 - HN CYS 121 2.564% * 0.0818% (0.53 1.0 0.02 0.02) = 0.082% HG3 PRO 31 - HN VAL 122 2.564% * 0.0775% (0.50 1.0 0.02 0.02) = 0.077% HB3 LYS+ 55 - HN VAL 122 2.564% * 0.0754% (0.49 1.0 0.02 0.02) = 0.075% HG2 PRO 112 - HE22 GLN 16 2.564% * 0.0725% (0.12 1.0 0.08 0.02) = 0.073% HG3 PRO 116 - HN VAL 122 2.564% * 0.0721% (0.47 1.0 0.02 0.02) = 0.072% HB VAL 13 - HN VAL 122 2.564% * 0.0701% (0.46 1.0 0.02 0.02) = 0.070% HB3 GLU- 109 - HN VAL 122 2.564% * 0.0626% (0.41 1.0 0.02 0.02) = 0.063% HG2 PRO 112 - HN VAL 122 2.564% * 0.0506% (0.33 1.0 0.02 0.02) = 0.051% HG3 PRO 104 - HN CYS 121 2.564% * 0.0446% (0.29 1.0 0.02 0.02) = 0.045% HB ILE 29 - HN CYS 121 2.564% * 0.0446% (0.29 1.0 0.02 0.02) = 0.045% HB2 PRO 116 - HN VAL 122 2.564% * 0.0442% (0.29 1.0 0.02 0.02) = 0.044% HB3 PRO 35 - HE22 GLN 16 2.564% * 0.0352% (0.04 1.0 0.13 0.02) = 0.035% HB3 PRO 35 - HN CYS 121 2.564% * 0.0286% (0.19 1.0 0.02 0.02) = 0.029% HD3 PRO 52 - HN VAL 122 2.564% * 0.0253% (0.16 1.0 0.02 0.02) = 0.025% HG3 PRO 104 - HN VAL 122 2.564% * 0.0241% (0.16 1.0 0.02 0.02) = 0.024% HB ILE 29 - HN VAL 122 2.564% * 0.0241% (0.16 1.0 0.02 0.02) = 0.024% HB3 PRO 35 - HN VAL 122 2.564% * 0.0155% (0.10 1.0 0.02 0.02) = 0.015% Peak 370 (8.08, 8.07, 122.54 ppm): 3 diagonal assignments: HN CYS 121 - HN CYS 121 (0.92) kept HN VAL 122 - HN VAL 122 (0.21) kept HE22 GLN 16 - HE22 GLN 16 (0.09) kept Reference assignment not found: HN VAL 122 - HN CYS 121 Peak 371 (2.36, 8.07, 122.54 ppm): 18 chemical-shift based assignments, quality = 0.796, support = 1.87, residual support = 17.8: O HB2 CYS 121 - HN CYS 121 5.556% * 85.7050% (0.87 10.0 1.80 12.92) = 85.705% kept HB2 CYS 121 - HN VAL 122 5.556% * 7.5027% (0.47 1.0 2.91 7.55) = 7.503% kept HD3 PRO 52 - HN CYS 121 5.556% * 2.5451% (0.57 1.0 0.81 0.15) = 2.545% kept HD3 PRO 52 - HE22 GLN 16 5.556% * 2.3856% (0.11 1.0 3.97 258.54) = 2.386% kept HA1 GLY 58 - HE22 GLN 16 5.556% * 0.5967% (0.11 1.0 0.95 1.21) = 0.597% HG2 GLU- 18 - HE22 GLN 16 5.556% * 0.5942% (0.16 1.0 0.67 1.42) = 0.594% HB2 CYS 121 - HE22 GLN 16 5.556% * 0.1768% (0.17 1.0 0.19 0.02) = 0.177% HG2 GLU- 18 - HN CYS 121 5.556% * 0.0926% (0.84 1.0 0.02 0.02) = 0.093% HG3 GLU- 50 - HN CYS 121 5.556% * 0.0750% (0.68 1.0 0.02 0.02) = 0.075% HA1 GLY 58 - HN CYS 121 5.556% * 0.0651% (0.59 1.0 0.02 0.02) = 0.065% HB2 HIS+ 3 - HN CYS 121 5.556% * 0.0503% (0.46 1.0 0.02 0.02) = 0.050% HG2 GLU- 18 - HN VAL 122 5.556% * 0.0501% (0.46 1.0 0.02 0.02) = 0.050% HG3 GLU- 50 - HN VAL 122 5.556% * 0.0406% (0.37 1.0 0.02 0.02) = 0.041% HA1 GLY 58 - HN VAL 122 5.556% * 0.0352% (0.32 1.0 0.02 0.02) = 0.035% HD3 PRO 52 - HN VAL 122 5.556% * 0.0338% (0.31 1.0 0.02 0.02) = 0.034% HB2 HIS+ 3 - HN VAL 122 5.556% * 0.0272% (0.25 1.0 0.02 0.02) = 0.027% HG3 GLU- 50 - HE22 GLN 16 5.556% * 0.0144% (0.13 1.0 0.02 1.55) = 0.014% HB2 HIS+ 3 - HE22 GLN 16 5.556% * 0.0097% (0.09 1.0 0.02 0.02) = 0.010% Peak 372 (0.87, 8.07, 122.54 ppm): 48 chemical-shift based assignments, quality = 0.51, support = 2.09, residual support = 8.4: QG2 VAL 122 - HN CYS 121 2.083% * 21.6265% (0.94 2.06 7.55) = 21.626% kept * QG2 VAL 122 - HN VAL 122 2.083% * 16.7117% (0.51 2.94 15.65) = 16.712% kept QG1 VAL 122 - HN CYS 121 2.083% * 15.1298% (0.65 2.10 7.55) = 15.130% kept QG1 VAL 122 - HN VAL 122 2.083% * 10.7367% (0.35 2.75 15.65) = 10.737% kept HG LEU 74 - HN CYS 121 2.083% * 10.3556% (0.45 2.04 3.75) = 10.356% kept HG LEU 74 - HN VAL 122 2.083% * 4.4114% (0.25 1.60 2.84) = 4.411% kept QG2 VAL 47 - HE22 GLN 16 2.083% * 3.6995% (0.16 2.11 6.91) = 3.699% kept HG LEU 74 - HE22 GLN 16 2.083% * 2.9630% (0.09 3.03 12.10) = 2.963% kept QG1 VAL 80 - HE22 GLN 16 2.083% * 2.1956% (0.10 2.06 8.35) = 2.196% kept QD1 ILE 100 - HE22 GLN 16 2.083% * 1.9320% (0.16 1.09 0.38) = 1.932% kept QG1 VAL 40 - HE22 GLN 16 2.083% * 1.5549% (0.16 0.86 0.35) = 1.555% kept QG2 ILE 100 - HE22 GLN 16 2.083% * 1.5293% (0.16 0.87 0.38) = 1.529% kept QG2 ILE 100 - HN CYS 121 2.083% * 1.2795% (0.82 0.14 0.02) = 1.279% kept QG1 VAL 47 - HE22 GLN 16 2.083% * 0.7921% (0.03 2.24 6.91) = 0.792% QG2 VAL 122 - HE22 GLN 16 2.083% * 0.7471% (0.18 0.37 0.02) = 0.747% HB ILE 101 - HE22 GLN 16 2.083% * 0.6471% (0.08 0.71 0.46) = 0.647% QG1 VAL 122 - HE22 GLN 16 2.083% * 0.5985% (0.12 0.43 0.02) = 0.599% QD1 LEU 90 - HE22 GLN 16 2.083% * 0.4979% (0.15 0.29 0.02) = 0.498% QG1 VAL 40 - HN CYS 121 2.083% * 0.1884% (0.84 0.02 0.02) = 0.188% QD1 ILE 100 - HN CYS 121 2.083% * 0.1838% (0.82 0.02 0.02) = 0.184% QG2 VAL 47 - HN CYS 121 2.083% * 0.1822% (0.82 0.02 0.02) = 0.182% QG2 VAL 125 - HN CYS 121 2.083% * 0.1822% (0.82 0.02 0.02) = 0.182% QD1 LEU 90 - HN CYS 121 2.083% * 0.1755% (0.79 0.02 0.02) = 0.175% HG3 LYS+ 117 - HE22 GLN 16 2.083% * 0.1377% (0.06 0.22 0.10) = 0.138% QG1 VAL 80 - HN CYS 121 2.083% * 0.1105% (0.49 0.02 0.02) = 0.111% QG2 VAL 105 - HE22 GLN 16 2.083% * 0.1045% (0.04 0.26 0.02) = 0.105% QG1 VAL 40 - HN VAL 122 2.083% * 0.1019% (0.46 0.02 0.02) = 0.102% QD1 ILE 100 - HN VAL 122 2.083% * 0.0995% (0.44 0.02 0.02) = 0.099% QG2 VAL 125 - HN VAL 122 2.083% * 0.0986% (0.44 0.02 0.02) = 0.099% QG2 VAL 47 - HN VAL 122 2.083% * 0.0986% (0.44 0.02 0.02) = 0.099% QG2 ILE 100 - HN VAL 122 2.083% * 0.0986% (0.44 0.02 0.02) = 0.099% QD1 LEU 90 - HN VAL 122 2.083% * 0.0949% (0.42 0.02 0.02) = 0.095% HB ILE 101 - HN CYS 121 2.083% * 0.0942% (0.42 0.02 0.02) = 0.094% HG2 LYS+ 117 - HE22 GLN 16 2.083% * 0.0883% (0.04 0.22 0.10) = 0.088% QG2 VAL 13 - HE22 GLN 16 2.083% * 0.0715% (0.03 0.23 0.02) = 0.072% HG3 LYS+ 117 - HN CYS 121 2.083% * 0.0648% (0.29 0.02 0.02) = 0.065% QG1 VAL 80 - HN VAL 122 2.083% * 0.0598% (0.27 0.02 0.02) = 0.060% HB ILE 101 - HN VAL 122 2.083% * 0.0510% (0.23 0.02 0.02) = 0.051% QG2 VAL 105 - HN CYS 121 2.083% * 0.0416% (0.19 0.02 0.02) = 0.042% HG2 LYS+ 117 - HN CYS 121 2.083% * 0.0416% (0.19 0.02 0.02) = 0.042% QG1 VAL 47 - HN CYS 121 2.083% * 0.0368% (0.16 0.02 0.02) = 0.037% HG3 LYS+ 117 - HN VAL 122 2.083% * 0.0351% (0.16 0.02 0.02) = 0.035% QG2 VAL 125 - HE22 GLN 16 2.083% * 0.0351% (0.16 0.02 0.02) = 0.035% QG2 VAL 13 - HN CYS 121 2.083% * 0.0324% (0.15 0.02 0.02) = 0.032% QG2 VAL 105 - HN VAL 122 2.083% * 0.0225% (0.10 0.02 0.02) = 0.022% HG2 LYS+ 117 - HN VAL 122 2.083% * 0.0225% (0.10 0.02 0.02) = 0.022% QG1 VAL 47 - HN VAL 122 2.083% * 0.0199% (0.09 0.02 0.02) = 0.020% QG2 VAL 13 - HN VAL 122 2.083% * 0.0175% (0.08 0.02 0.02) = 0.018% Peak 373 (1.79, 8.20, 122.46 ppm): 18 chemical-shift based assignments, quality = 0.905, support = 3.02, residual support = 23.4: * O HB2 LYS+ 117 - HN LYS+ 117 5.556% * 35.0996% (0.98 10.0 3.43 30.41) = 35.100% kept O HB3 LYS+ 117 - HN LYS+ 117 5.556% * 34.7890% (0.97 10.0 3.43 30.41) = 34.789% kept O HB3 PRO 116 - HN LYS+ 117 5.556% * 27.9162% (0.78 10.0 1.99 5.82) = 27.916% kept HD3 LYS+ 117 - HN LYS+ 117 5.556% * 1.6460% (0.24 1.0 3.76 30.41) = 1.646% kept HD3 PRO 52 - HN LYS+ 117 5.556% * 0.2171% (0.23 1.0 0.52 0.02) = 0.217% HB3 LYS+ 113 - HN LYS+ 117 5.556% * 0.0351% (0.98 1.0 0.02 0.02) = 0.035% HB3 LYS+ 108 - HN LYS+ 117 5.556% * 0.0350% (0.98 1.0 0.02 0.02) = 0.035% HB3 HIS+ 7 - HN LYS+ 117 5.556% * 0.0350% (0.98 1.0 0.02 0.02) = 0.035% HD2 LYS+ 110 - HN LYS+ 117 5.556% * 0.0339% (0.95 1.0 0.02 0.02) = 0.034% HB3 LYS+ 111 - HN LYS+ 117 5.556% * 0.0332% (0.93 1.0 0.02 0.02) = 0.033% HB3 LYS+ 44 - HN LYS+ 117 5.556% * 0.0332% (0.93 1.0 0.02 0.02) = 0.033% HB3 LYS+ 63 - HN LYS+ 117 5.556% * 0.0332% (0.93 1.0 0.02 0.02) = 0.033% HG2 PRO 31 - HN LYS+ 117 5.556% * 0.0293% (0.82 1.0 0.02 0.02) = 0.029% HB2 GLU- 109 - HN LYS+ 117 5.556% * 0.0185% (0.52 1.0 0.02 0.02) = 0.018% HD3 LYS+ 72 - HN LYS+ 117 5.556% * 0.0144% (0.40 1.0 0.02 0.02) = 0.014% HB3 ARG+ 53 - HN LYS+ 117 5.556% * 0.0132% (0.37 1.0 0.02 0.02) = 0.013% HG2 LYS+ 108 - HN LYS+ 117 5.556% * 0.0120% (0.33 1.0 0.02 0.02) = 0.012% HB VAL 73 - HN LYS+ 117 5.556% * 0.0061% (0.17 1.0 0.02 0.02) = 0.006% Peak 374 (0.85, 8.20, 122.46 ppm): 14 chemical-shift based assignments, quality = 0.936, support = 3.2, residual support = 27.5: * HG3 LYS+ 117 - HN LYS+ 117 7.143% * 46.0049% (0.98 3.50 30.41) = 46.005% kept HG2 LYS+ 117 - HN LYS+ 117 7.143% * 44.3987% (0.95 3.50 30.41) = 44.399% kept QD1 ILE 100 - HN LYS+ 117 7.143% * 6.1846% (0.98 0.47 0.02) = 6.185% kept QG1 VAL 94 - HN LYS+ 117 7.143% * 2.0123% (0.22 0.69 0.02) = 2.012% kept HB ILE 101 - HN LYS+ 117 7.143% * 0.2539% (0.95 0.02 0.02) = 0.254% QG2 VAL 13 - HN LYS+ 117 7.143% * 0.2429% (0.90 0.02 0.02) = 0.243% QD1 LEU 90 - HN LYS+ 117 7.143% * 0.1702% (0.63 0.02 0.39) = 0.170% QG2 ILE 100 - HN LYS+ 117 7.143% * 0.1596% (0.59 0.02 0.02) = 0.160% QD1 ILE 29 - HN LYS+ 117 7.143% * 0.1490% (0.55 0.02 0.02) = 0.149% QG1 VAL 13 - HN LYS+ 117 7.143% * 0.1180% (0.44 0.02 0.02) = 0.118% HG LEU 74 - HN LYS+ 117 7.143% * 0.1109% (0.41 0.02 0.02) = 0.111% QG2 VAL 122 - HN LYS+ 117 7.143% * 0.0812% (0.30 0.02 0.02) = 0.081% HG2 LYS+ 113 - HN LYS+ 117 7.143% * 0.0732% (0.27 0.02 0.02) = 0.073% HG3 LYS+ 113 - HN LYS+ 117 7.143% * 0.0406% (0.15 0.02 0.02) = 0.041% 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): 10 chemical-shift based assignments, quality = 0.742, support = 1.1, residual support = 1.24: HB3 LYS+ 20 - HN LYS+ 117 10.000% * 34.8706% (0.98 1.39 1.55) = 34.871% kept HB2 LYS+ 20 - HN LYS+ 117 10.000% * 17.7355% (0.82 0.85 1.55) = 17.736% kept QG2 THR 39 - HN LYS+ 117 10.000% * 16.8985% (0.88 0.75 0.51) = 16.898% kept HG3 LYS+ 20 - HN LYS+ 117 10.000% * 10.8159% (0.30 1.39 1.55) = 10.816% kept HD3 LYS+ 20 - HN LYS+ 117 10.000% * 10.6583% (0.30 1.37 1.55) = 10.658% kept HG13 ILE 19 - HN LYS+ 117 10.000% * 7.6252% (0.55 0.54 0.02) = 7.625% kept HB2 LYS+ 120 - HN LYS+ 117 10.000% * 0.4359% (0.85 0.02 0.02) = 0.436% QB ALA 91 - HN LYS+ 117 10.000% * 0.4023% (0.78 0.02 0.25) = 0.402% HG3 ARG+ 22 - HN LYS+ 117 10.000% * 0.3048% (0.59 0.02 0.02) = 0.305% HG LEU 74 - HN LYS+ 117 10.000% * 0.2530% (0.49 0.02 0.02) = 0.253% Peak 377 (4.78, 8.20, 122.46 ppm): 6 chemical-shift based assignments, quality = 0.973, support = 1.93, residual support = 5.52: * O HA PRO 116 - HN LYS+ 117 16.667% * 94.8924% (0.98 10.0 1.99 5.82) = 94.892% kept HA ASP- 115 - HN LYS+ 117 16.667% * 4.5508% (0.95 1.0 0.99 0.02) = 4.551% kept HD3 PRO 52 - HN LYS+ 117 16.667% * 0.3604% (0.14 1.0 0.52 0.02) = 0.360% HA ASN 15 - HN LYS+ 117 16.667% * 0.0953% (0.98 1.0 0.02 0.02) = 0.095% HA LYS+ 113 - HN LYS+ 117 16.667% * 0.0882% (0.90 1.0 0.02 0.02) = 0.088% HA VAL 40 - HN LYS+ 117 16.667% * 0.0129% (0.13 1.0 0.02 0.02) = 0.013% Peak 378 (4.36, 8.20, 122.46 ppm): 15 chemical-shift based assignments, quality = 0.962, support = 3.37, residual support = 29.9: O HA LYS+ 117 - HN LYS+ 117 6.667% * 98.2041% (0.98 10.0 3.43 30.41) = 98.204% kept HD3 PRO 52 - HN LYS+ 117 6.667% * 0.8921% (0.34 1.0 0.52 0.02) = 0.892% HA VAL 73 - HN LYS+ 117 6.667% * 0.0980% (0.98 1.0 0.02 0.02) = 0.098% HA2 GLY 26 - HN LYS+ 117 6.667% * 0.0963% (0.96 1.0 0.02 0.02) = 0.096% HA MET 1 - HN LYS+ 117 6.667% * 0.0963% (0.96 1.0 0.02 0.02) = 0.096% HB3 HIS+ 4 - HN LYS+ 117 6.667% * 0.0907% (0.90 1.0 0.02 0.02) = 0.091% HA1 GLY 26 - HN LYS+ 117 6.667% * 0.0907% (0.90 1.0 0.02 0.02) = 0.091% HA HIS+ 3 - HN LYS+ 117 6.667% * 0.0820% (0.82 1.0 0.02 0.02) = 0.082% HA THR 38 - HN LYS+ 117 6.667% * 0.0751% (0.75 1.0 0.02 0.02) = 0.075% HA LYS+ 60 - HN LYS+ 117 6.667% * 0.0635% (0.63 1.0 0.02 0.02) = 0.064% HA ALA 37 - HN LYS+ 117 6.667% * 0.0556% (0.55 1.0 0.02 0.02) = 0.056% HA ASN 57 - HN LYS+ 117 6.667% * 0.0517% (0.52 1.0 0.02 0.02) = 0.052% HB THR 61 - HN LYS+ 117 6.667% * 0.0404% (0.40 1.0 0.02 0.02) = 0.040% HA VAL 94 - HN LYS+ 117 6.667% * 0.0335% (0.33 1.0 0.02 0.02) = 0.033% HA TRP 51 - HN LYS+ 117 6.667% * 0.0303% (0.30 1.0 0.02 0.02) = 0.030% 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): 6 chemical-shift based assignments, quality = 0.925, support = 3.67, residual support = 16.3: * O HB VAL 40 - HN VAL 40 16.667% * 96.2836% (0.94 10.0 3.77 16.93) = 96.284% kept HD3 PRO 52 - HN VAL 40 16.667% * 3.5498% (0.68 1.0 1.02 0.02) = 3.550% kept HA1 GLY 58 - HN VAL 40 16.667% * 0.0856% (0.83 1.0 0.02 0.02) = 0.086% HG3 PRO 35 - HN VAL 40 16.667% * 0.0418% (0.41 1.0 0.02 0.02) = 0.042% HB3 LYS+ 81 - HN VAL 40 16.667% * 0.0254% (0.25 1.0 0.02 0.02) = 0.025% HG3 GLU- 45 - HN VAL 40 16.667% * 0.0138% (0.13 1.0 0.02 0.02) = 0.014% Peak 381 (0.88, 8.71, 122.58 ppm): 17 chemical-shift based assignments, quality = 0.92, support = 2.42, residual support = 15.6: * QG1 VAL 40 - HN VAL 40 5.882% * 92.2481% (0.99 2.62 16.93) = 92.248% kept HG LEU 74 - HN VAL 40 5.882% * 1.6316% (0.50 0.09 0.02) = 1.632% kept QG2 VAL 125 - HN VAL 40 5.882% * 0.7035% (0.99 0.02 0.02) = 0.704% QG2 VAL 47 - HN VAL 40 5.882% * 0.7035% (0.99 0.02 0.02) = 0.704% QG1 VAL 122 - HN VAL 40 5.882% * 0.6509% (0.91 0.02 0.02) = 0.651% QG2 VAL 122 - HN VAL 40 5.882% * 0.6324% (0.89 0.02 0.02) = 0.632% QG1 VAL 80 - HN VAL 40 5.882% * 0.5646% (0.79 0.02 0.02) = 0.565% QD1 ILE 100 - HN VAL 40 5.882% * 0.5618% (0.79 0.02 0.02) = 0.562% QG2 ILE 100 - HN VAL 40 5.882% * 0.4277% (0.60 0.02 0.02) = 0.428% QD1 LEU 90 - HN VAL 40 5.882% * 0.3992% (0.56 0.02 0.02) = 0.399% QG2 VAL 105 - HN VAL 40 5.882% * 0.2899% (0.41 0.02 0.02) = 0.290% QG1 VAL 47 - HN VAL 40 5.882% * 0.2646% (0.37 0.02 0.02) = 0.265% QD1 LEU 67 - HN VAL 40 5.882% * 0.2176% (0.31 0.02 0.02) = 0.218% QG2 VAL 87 - HN VAL 40 5.882% * 0.1960% (0.27 0.02 0.02) = 0.196% HG13 ILE 68 - HN VAL 40 5.882% * 0.1758% (0.25 0.02 0.02) = 0.176% HG2 LYS+ 78 - HN VAL 40 5.882% * 0.1758% (0.25 0.02 0.02) = 0.176% HB ILE 101 - HN VAL 40 5.882% * 0.1570% (0.22 0.02 0.02) = 0.157% Peak 382 (4.73, 8.71, 122.58 ppm): 7 chemical-shift based assignments, quality = 0.299, support = 3.85, residual support = 16.3: * O HA VAL 40 - HN VAL 40 14.286% * 96.4167% (0.31 10.0 3.97 16.93) = 96.417% kept HD3 PRO 52 - HN VAL 40 14.286% * 2.6164% (0.16 1.0 1.02 0.02) = 2.616% kept HA PRO 31 - HN VAL 40 14.286% * 0.2802% (0.89 1.0 0.02 0.02) = 0.280% HA HIS+ 7 - HN VAL 40 14.286% * 0.2609% (0.83 1.0 0.02 0.02) = 0.261% HA2 GLY 30 - HN VAL 40 14.286% * 0.2021% (0.64 1.0 0.02 0.02) = 0.202% HA MET 118 - HN VAL 40 14.286% * 0.1172% (0.37 1.0 0.02 0.02) = 0.117% HA HIS+ 5 - HN VAL 40 14.286% * 0.1066% (0.34 1.0 0.02 0.02) = 0.107% Peak 383 (3.43, 8.71, 122.58 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 0.996, residual support = 1.42: * O HA THR 39 - HN VAL 40 12.500% * 90.6698% (0.99 10.0 1.00 1.57) = 90.670% kept HD3 PRO 52 - HN VAL 40 12.500% * 8.7886% (0.94 1.0 1.02 0.02) = 8.789% kept HB2 SER 69 - HN VAL 40 12.500% * 0.1715% (0.94 1.0 0.02 0.02) = 0.172% HB THR 79 - HN VAL 40 12.500% * 0.1674% (0.91 1.0 0.02 0.02) = 0.167% HA VAL 62 - HN VAL 40 12.500% * 0.1100% (0.60 1.0 0.02 0.02) = 0.110% HA VAL 80 - HN VAL 40 12.500% * 0.0318% (0.17 1.0 0.02 0.02) = 0.032% HB3 TRP 51 - HN VAL 40 12.500% * 0.0318% (0.17 1.0 0.02 0.02) = 0.032% HA ILE 48 - HN VAL 40 12.500% * 0.0291% (0.16 1.0 0.02 0.02) = 0.029% Peak 384 (8.16, 8.71, 122.58 ppm): 5 chemical-shift based assignments, quality = 0.987, support = 3.34, residual support = 15.3: * T HN SER 41 - HN VAL 40 20.000% * 99.8306% (0.99 10.00 3.35 15.29) = 99.831% kept HN SER 77 - HN VAL 40 20.000% * 0.0686% (0.68 1.00 0.02 0.02) = 0.069% HN LYS+ 120 - HN VAL 40 20.000% * 0.0606% (0.60 1.00 0.02 0.02) = 0.061% HN ASN 119 - HN VAL 40 20.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.025% HN ALA 33 - HN VAL 40 20.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.015% Peak 385 (0.71, 8.71, 122.58 ppm): 15 chemical-shift based assignments, quality = 0.634, support = 2.94, residual support = 11.2: * QG2 VAL 40 - HN VAL 40 6.667% * 61.8265% (0.72 4.00 16.93) = 61.827% kept HB2 LEU 9 - HN VAL 40 6.667% * 15.3297% (0.76 0.94 2.14) = 15.330% kept QD1 LEU 9 - HN VAL 40 6.667% * 13.2855% (0.31 2.02 2.14) = 13.286% kept QD2 LEU 9 - HN VAL 40 6.667% * 6.9392% (0.48 0.67 2.14) = 6.939% kept QG2 ILE 48 - HN VAL 40 6.667% * 0.4252% (0.99 0.02 0.02) = 0.425% QG2 ILE 101 - HN VAL 40 6.667% * 0.4168% (0.97 0.02 0.02) = 0.417% HG2 PRO 59 - HN VAL 40 6.667% * 0.3250% (0.76 0.02 0.02) = 0.325% HG LEU 67 - HN VAL 40 6.667% * 0.3088% (0.72 0.02 0.02) = 0.309% HG LEU 74 - HN VAL 40 6.667% * 0.2799% (0.14 0.09 0.02) = 0.280% HG2 LYS+ 120 - HN VAL 40 6.667% * 0.2751% (0.64 0.02 0.02) = 0.275% QD1 ILE 68 - HN VAL 40 6.667% * 0.2070% (0.48 0.02 0.02) = 0.207% QD1 ILE 19 - HN VAL 40 6.667% * 0.1182% (0.27 0.02 0.02) = 0.118% QG2 VAL 94 - HN VAL 40 6.667% * 0.0947% (0.22 0.02 0.02) = 0.095% HG12 ILE 19 - HN VAL 40 6.667% * 0.0842% (0.20 0.02 0.02) = 0.084% HG3 LYS+ 66 - HN VAL 40 6.667% * 0.0842% (0.20 0.02 0.02) = 0.084% Peak 386 (4.95, 8.71, 122.58 ppm): 1 chemical-shift based assignment, quality = 0.173, support = 0.02, residual support = 0.02: HA HIS+ 98 - HN VAL 40 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 387 (8.25, 8.27, 122.56 ppm): 1 diagonal assignment: HN HIS+ 7 - HN HIS+ 7 (0.61) kept Reference assignment not found: HN HIS+ 8 - HN HIS+ 7 Peak 388 (4.83, 8.27, 122.56 ppm): 2 chemical-shift based assignments, quality = 0.636, support = 0.02, residual support = 0.02: HA MET 97 - HN HIS+ 7 50.000% * 67.0647% (0.76 0.02 0.02) = 67.065% kept HA GLU- 107 - HN HIS+ 7 50.000% * 32.9353% (0.38 0.02 0.02) = 32.935% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 389 (4.74, 8.27, 122.56 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 0.981, residual support = 1.84: * O HA HIS+ 7 - HN HIS+ 7 14.286% * 97.4363% (0.99 10.0 1.00 1.89) = 97.436% kept HA HIS+ 5 - HN HIS+ 7 14.286% * 1.9495% (0.61 1.0 0.33 0.02) = 1.949% kept HD3 PRO 52 - HN HIS+ 7 14.286% * 0.1748% (0.16 1.0 0.11 0.02) = 0.175% HA MET 118 - HN HIS+ 7 14.286% * 0.1272% (0.65 1.0 0.02 0.02) = 0.127% HA PRO 31 - HN HIS+ 7 14.286% * 0.1272% (0.65 1.0 0.02 0.02) = 0.127% HA VAL 40 - HN HIS+ 7 14.286% * 0.1113% (0.57 1.0 0.02 0.02) = 0.111% HA2 GLY 30 - HN HIS+ 7 14.286% * 0.0738% (0.38 1.0 0.02 0.02) = 0.074% Peak 390 (8.42, 8.43, 122.24 ppm): 1 diagonal assignment: HN GLU- 75 - HN GLU- 75 (0.89) kept Reference assignment not found: HN LEU 74 - HN GLU- 75 Peak 391 (2.23, 8.43, 122.24 ppm): 26 chemical-shift based assignments, quality = 0.745, support = 1.97, residual support = 8.28: * HG3 GLU- 75 - HN GLU- 75 3.846% * 50.5743% (1.00 2.44 13.80) = 50.574% kept HD3 PRO 52 - HN GLU- 75 3.846% * 24.5079% (0.51 2.30 3.08) = 24.508% kept HB3 PRO 52 - HN GLU- 75 3.846% * 9.0846% (0.92 0.47 3.08) = 9.085% kept HB3 PRO 52 - HN LYS+ 113 3.846% * 5.6503% (0.31 0.86 2.45) = 5.650% kept HD3 PRO 52 - HN LYS+ 113 3.846% * 5.2128% (0.17 1.44 2.45) = 5.213% kept HG3 GLU- 75 - HN LYS+ 113 3.846% * 1.3139% (0.34 0.19 0.02) = 1.314% kept HA1 GLY 58 - HN GLU- 75 3.846% * 0.6027% (0.38 0.08 0.02) = 0.603% HG3 GLU- 10 - HN GLU- 75 3.846% * 0.3718% (0.89 0.02 0.02) = 0.372% HG2 GLU- 56 - HN GLU- 75 3.846% * 0.3596% (0.87 0.02 0.02) = 0.360% HG3 MET 118 - HN GLU- 75 3.846% * 0.3463% (0.83 0.02 0.02) = 0.346% HG3 GLU- 107 - HN GLU- 75 3.846% * 0.2682% (0.65 0.02 0.02) = 0.268% HB2 GLU- 50 - HN GLU- 75 3.846% * 0.2515% (0.61 0.02 0.02) = 0.251% HB VAL 80 - HN GLU- 75 3.846% * 0.2018% (0.49 0.02 0.02) = 0.202% HG3 GLU- 109 - HN GLU- 75 3.846% * 0.2018% (0.49 0.02 0.02) = 0.202% HG3 MET 126 - HN GLU- 75 3.846% * 0.1704% (0.41 0.02 0.02) = 0.170% HG3 GLU- 10 - HN LYS+ 113 3.846% * 0.1270% (0.31 0.02 0.02) = 0.127% HG2 GLU- 56 - HN LYS+ 113 3.846% * 0.1228% (0.30 0.02 0.02) = 0.123% HG3 MET 118 - HN LYS+ 113 3.846% * 0.1183% (0.28 0.02 0.02) = 0.118% HG3 GLU- 107 - HN LYS+ 113 3.846% * 0.0916% (0.22 0.02 0.02) = 0.092% HB2 GLU- 50 - HN LYS+ 113 3.846% * 0.0859% (0.21 0.02 0.02) = 0.086% HB VAL 80 - HN LYS+ 113 3.846% * 0.0689% (0.17 0.02 0.02) = 0.069% HG3 GLU- 109 - HN LYS+ 113 3.846% * 0.0689% (0.17 0.02 0.02) = 0.069% HG3 GLU- 54 - HN GLU- 75 3.846% * 0.0640% (0.15 0.02 0.02) = 0.064% HG3 MET 126 - HN LYS+ 113 3.846% * 0.0582% (0.14 0.02 0.02) = 0.058% HA1 GLY 58 - HN LYS+ 113 3.846% * 0.0545% (0.13 0.02 0.02) = 0.055% HG3 GLU- 54 - HN LYS+ 113 3.846% * 0.0219% (0.05 0.02 0.02) = 0.022% Peak 392 (1.55, 8.43, 122.24 ppm): 26 chemical-shift based assignments, quality = 0.4, support = 0.872, residual support = 1.03: HD3 PRO 52 - HN GLU- 75 3.846% * 25.3520% (0.14 2.30 3.08) = 25.352% kept HB3 LEU 90 - HN GLU- 75 3.846% * 21.6682% (0.87 0.31 0.15) = 21.668% kept QG2 THR 24 - HN LYS+ 113 3.846% * 14.7015% (0.34 0.54 0.51) = 14.701% kept HG LEU 17 - HN GLU- 75 3.846% * 11.0199% (0.37 0.36 0.02) = 11.020% kept HB3 LEU 90 - HN LYS+ 113 3.846% * 6.8901% (0.30 0.29 0.02) = 6.890% kept HD3 PRO 52 - HN LYS+ 113 3.846% * 5.3923% (0.05 1.44 2.45) = 5.392% kept HB ILE 19 - HN GLU- 75 3.846% * 2.5742% (0.34 0.09 0.02) = 2.574% kept QG2 THR 24 - HN GLU- 75 3.846% * 1.5955% (0.99 0.02 0.02) = 1.596% kept HG13 ILE 29 - HN GLU- 75 3.846% * 1.5228% (0.94 0.02 0.02) = 1.523% kept HB3 LEU 23 - HN GLU- 75 3.846% * 1.4437% (0.89 0.02 0.02) = 1.444% kept HB3 LEU 9 - HN GLU- 75 3.846% * 1.3963% (0.87 0.02 0.02) = 1.396% kept HD3 LYS+ 60 - HN LYS+ 113 3.846% * 0.9485% (0.15 0.08 0.02) = 0.949% QG2 VAL 80 - HN GLU- 75 3.846% * 0.9114% (0.56 0.02 0.02) = 0.911% HD3 LYS+ 60 - HN GLU- 75 3.846% * 0.7217% (0.45 0.02 0.02) = 0.722% HG13 ILE 29 - HN LYS+ 113 3.846% * 0.5202% (0.32 0.02 0.02) = 0.520% HG LEU 9 - HN GLU- 75 3.846% * 0.4968% (0.31 0.02 0.02) = 0.497% HG3 LYS+ 60 - HN GLU- 75 3.846% * 0.4968% (0.31 0.02 0.02) = 0.497% HB3 LEU 23 - HN LYS+ 113 3.846% * 0.4932% (0.31 0.02 0.12) = 0.493% HB3 LEU 9 - HN LYS+ 113 3.846% * 0.4770% (0.30 0.02 0.02) = 0.477% QG2 VAL 80 - HN LYS+ 113 3.846% * 0.3113% (0.19 0.02 0.02) = 0.311% HB2 PRO 31 - HN GLU- 75 3.846% * 0.2484% (0.15 0.02 0.02) = 0.248% HG LEU 17 - HN LYS+ 113 3.846% * 0.2064% (0.13 0.02 0.02) = 0.206% HB ILE 19 - HN LYS+ 113 3.846% * 0.1876% (0.12 0.02 0.02) = 0.188% HG LEU 9 - HN LYS+ 113 3.846% * 0.1697% (0.11 0.02 0.02) = 0.170% HG3 LYS+ 60 - HN LYS+ 113 3.846% * 0.1697% (0.11 0.02 0.02) = 0.170% HB2 PRO 31 - HN LYS+ 113 3.846% * 0.0848% (0.05 0.02 0.02) = 0.085% Reference assignment not found: HG LEU 74 - HN GLU- 75 Peak 393 (2.02, 8.43, 122.24 ppm): 32 chemical-shift based assignments, quality = 0.354, support = 2.79, residual support = 10.2: O HB3 GLU- 75 - HN GLU- 75 3.125% * 34.8914% (0.40 10.0 2.74 13.80) = 34.891% kept * O HB3 PRO 112 - HN LYS+ 113 3.125% * 29.9103% (0.34 10.0 2.94 8.81) = 29.910% kept O HB2 PRO 112 - HN LYS+ 113 3.125% * 29.6456% (0.34 10.0 2.94 8.81) = 29.646% kept HD3 PRO 52 - HN GLU- 75 3.125% * 3.6761% (0.36 1.0 2.30 3.08) = 3.676% kept HD3 PRO 52 - HN LYS+ 113 3.125% * 0.7819% (0.12 1.0 1.44 2.45) = 0.782% HB3 PRO 112 - HN GLU- 75 3.125% * 0.0876% (1.00 1.0 0.02 0.02) = 0.088% HG2 PRO 116 - HN GLU- 75 3.125% * 0.0874% (1.00 1.0 0.02 0.02) = 0.087% HB2 PRO 112 - HN GLU- 75 3.125% * 0.0868% (0.99 1.0 0.02 0.02) = 0.087% HB2 LYS+ 44 - HN GLU- 75 3.125% * 0.0828% (0.94 1.0 0.02 0.02) = 0.083% HG2 GLU- 64 - HN GLU- 75 3.125% * 0.0828% (0.94 1.0 0.02 0.02) = 0.083% HB VAL 105 - HN GLU- 75 3.125% * 0.0731% (0.83 1.0 0.02 0.02) = 0.073% HB2 HIS+ 14 - HN GLU- 75 3.125% * 0.0701% (0.80 1.0 0.02 0.02) = 0.070% HB3 GLU- 45 - HN GLU- 75 3.125% * 0.0669% (0.76 1.0 0.02 0.02) = 0.067% HG2 PRO 86 - HN GLU- 75 3.125% * 0.0636% (0.72 1.0 0.02 0.02) = 0.064% HB3 GLU- 107 - HN GLU- 75 3.125% * 0.0531% (0.61 1.0 0.02 0.02) = 0.053% HB3 LYS+ 110 - HN GLU- 75 3.125% * 0.0393% (0.45 1.0 0.02 0.02) = 0.039% HG2 PRO 116 - HN LYS+ 113 3.125% * 0.0298% (0.34 1.0 0.02 0.02) = 0.030% HG2 GLU- 64 - HN LYS+ 113 3.125% * 0.0283% (0.32 1.0 0.02 0.02) = 0.028% HB2 LYS+ 44 - HN LYS+ 113 3.125% * 0.0283% (0.32 1.0 0.02 0.02) = 0.028% HB VAL 105 - HN LYS+ 113 3.125% * 0.0250% (0.28 1.0 0.02 0.02) = 0.025% HB VAL 62 - HN GLU- 75 3.125% * 0.0243% (0.28 1.0 0.02 0.02) = 0.024% HB2 HIS+ 14 - HN LYS+ 113 3.125% * 0.0240% (0.27 1.0 0.02 0.02) = 0.024% HB3 GLU- 45 - HN LYS+ 113 3.125% * 0.0229% (0.26 1.0 0.02 0.02) = 0.023% HG3 PRO 86 - HN GLU- 75 3.125% * 0.0218% (0.25 1.0 0.02 0.02) = 0.022% HG2 PRO 86 - HN LYS+ 113 3.125% * 0.0217% (0.25 1.0 0.02 0.02) = 0.022% HB3 GLU- 107 - HN LYS+ 113 3.125% * 0.0181% (0.21 1.0 0.02 0.02) = 0.018% HB3 LYS+ 110 - HN LYS+ 113 3.125% * 0.0134% (0.15 1.0 0.02 0.02) = 0.013% HB3 GLU- 75 - HN LYS+ 113 3.125% * 0.0119% (0.14 1.0 0.02 0.02) = 0.012% HB3 GLU- 10 - HN GLU- 75 3.125% * 0.0118% (0.14 1.0 0.02 0.02) = 0.012% HB VAL 62 - HN LYS+ 113 3.125% * 0.0083% (0.09 1.0 0.02 0.02) = 0.008% HG3 PRO 86 - HN LYS+ 113 3.125% * 0.0075% (0.08 1.0 0.02 0.02) = 0.007% HB3 GLU- 10 - HN LYS+ 113 3.125% * 0.0040% (0.05 1.0 0.02 0.02) = 0.004% Peak 394 (1.40, 8.43, 122.24 ppm): 22 chemical-shift based assignments, quality = 0.653, support = 1.4, residual support = 1.16: HD3 LYS+ 20 - HN GLU- 75 4.545% * 38.4437% (1.00 1.36 0.11) = 38.444% kept HG LEU 74 - HN GLU- 75 4.545% * 29.7127% (0.44 2.40 3.69) = 29.713% kept HB2 LYS+ 120 - HN GLU- 75 4.545% * 9.1370% (0.56 0.57 0.02) = 9.137% kept HB3 LYS+ 20 - HN GLU- 75 4.545% * 7.9468% (0.31 0.91 0.11) = 7.947% kept HB2 LYS+ 20 - HN GLU- 75 4.545% * 7.1957% (0.61 0.42 0.11) = 7.196% kept QG2 THR 39 - HN GLU- 75 4.545% * 3.4637% (0.52 0.23 0.02) = 3.464% kept HG LEU 74 - HN LYS+ 113 4.545% * 1.6059% (0.15 0.38 0.02) = 1.606% kept QB ALA 42 - HN GLU- 75 4.545% * 0.4112% (0.72 0.02 0.02) = 0.411% QB ALA 37 - HN GLU- 75 4.545% * 0.3663% (0.65 0.02 0.02) = 0.366% QG2 THR 38 - HN GLU- 75 4.545% * 0.3663% (0.65 0.02 0.02) = 0.366% HD3 LYS+ 20 - HN LYS+ 113 4.545% * 0.1930% (0.34 0.02 0.02) = 0.193% HG3 LYS+ 108 - HN GLU- 75 4.545% * 0.1412% (0.25 0.02 0.02) = 0.141% HD3 LYS+ 44 - HN GLU- 75 4.545% * 0.1412% (0.25 0.02 0.02) = 0.141% QB ALA 42 - HN LYS+ 113 4.545% * 0.1405% (0.25 0.02 0.02) = 0.140% QG2 THR 38 - HN LYS+ 113 4.545% * 0.1251% (0.22 0.02 0.02) = 0.125% QB ALA 37 - HN LYS+ 113 4.545% * 0.1251% (0.22 0.02 0.02) = 0.125% HB2 LYS+ 20 - HN LYS+ 113 4.545% * 0.1173% (0.21 0.02 0.02) = 0.117% HB2 LYS+ 120 - HN LYS+ 113 4.545% * 0.1095% (0.19 0.02 0.02) = 0.110% QG2 THR 39 - HN LYS+ 113 4.545% * 0.1018% (0.18 0.02 0.02) = 0.102% HB3 LYS+ 20 - HN LYS+ 113 4.545% * 0.0597% (0.11 0.02 0.02) = 0.060% HD3 LYS+ 44 - HN LYS+ 113 4.545% * 0.0482% (0.08 0.02 0.02) = 0.048% HG3 LYS+ 108 - HN LYS+ 113 4.545% * 0.0482% (0.08 0.02 0.02) = 0.048% Peak 395 (1.92, 8.43, 122.24 ppm): 30 chemical-shift based assignments, quality = 0.341, support = 2.86, residual support = 12.1: * O HB2 GLU- 75 - HN GLU- 75 3.333% * 80.5482% (0.37 10.0 2.94 13.80) = 80.548% kept HG2 PRO 112 - HN LYS+ 113 3.333% * 7.8150% (0.19 1.0 3.77 8.81) = 7.815% kept HD3 PRO 52 - HN GLU- 75 3.333% * 7.5582% (0.30 1.0 2.30 3.08) = 7.558% kept HD3 PRO 52 - HN LYS+ 113 3.333% * 1.6076% (0.10 1.0 1.44 2.45) = 1.608% kept HB2 LEU 23 - HN GLU- 75 3.333% * 0.2146% (1.00 1.0 0.02 0.02) = 0.215% HB3 GLU- 56 - HN GLU- 75 3.333% * 0.2141% (1.00 1.0 0.02 0.02) = 0.214% HB3 PRO 35 - HN GLU- 75 3.333% * 0.2104% (0.98 1.0 0.02 0.02) = 0.210% HB ILE 29 - HN GLU- 75 3.333% * 0.1925% (0.89 1.0 0.02 0.02) = 0.192% HD3 LYS+ 63 - HN GLU- 75 3.333% * 0.1925% (0.89 1.0 0.02 0.02) = 0.192% HB3 GLN 102 - HN GLU- 75 3.333% * 0.1558% (0.72 1.0 0.02 0.02) = 0.156% HB3 GLU- 54 - HN GLU- 75 3.333% * 0.1474% (0.69 1.0 0.02 0.02) = 0.147% HB2 PRO 116 - HN GLU- 75 3.333% * 0.1388% (0.65 1.0 0.02 0.02) = 0.139% HG2 PRO 112 - HN GLU- 75 3.333% * 0.1215% (0.56 1.0 0.02 0.02) = 0.122% HB3 MET 118 - HN GLU- 75 3.333% * 0.1129% (0.52 1.0 0.02 0.02) = 0.113% HB2 LEU 23 - HN LYS+ 113 3.333% * 0.0733% (0.34 1.0 0.02 0.12) = 0.073% HB3 GLU- 56 - HN LYS+ 113 3.333% * 0.0732% (0.34 1.0 0.02 0.02) = 0.073% HB3 PRO 35 - HN LYS+ 113 3.333% * 0.0719% (0.33 1.0 0.02 0.02) = 0.072% HB3 CYS 123 - HN GLU- 75 3.333% * 0.0662% (0.31 1.0 0.02 0.02) = 0.066% HB ILE 29 - HN LYS+ 113 3.333% * 0.0657% (0.31 1.0 0.02 0.02) = 0.066% HD3 LYS+ 63 - HN LYS+ 113 3.333% * 0.0657% (0.31 1.0 0.02 0.02) = 0.066% HB3 GLN 102 - HN LYS+ 113 3.333% * 0.0532% (0.25 1.0 0.02 0.02) = 0.053% HB3 GLU- 54 - HN LYS+ 113 3.333% * 0.0504% (0.23 1.0 0.02 0.02) = 0.050% HB3 LYS+ 55 - HN GLU- 75 3.333% * 0.0478% (0.22 1.0 0.02 0.02) = 0.048% HB2 PRO 116 - HN LYS+ 113 3.333% * 0.0474% (0.22 1.0 0.02 0.02) = 0.047% HB3 MET 118 - HN LYS+ 113 3.333% * 0.0386% (0.18 1.0 0.02 0.02) = 0.039% HG3 PRO 31 - HN GLU- 75 3.333% * 0.0376% (0.17 1.0 0.02 0.02) = 0.038% HB2 GLU- 75 - HN LYS+ 113 3.333% * 0.0275% (0.13 1.0 0.02 0.02) = 0.028% HB3 CYS 123 - HN LYS+ 113 3.333% * 0.0226% (0.11 1.0 0.02 0.02) = 0.023% HB3 LYS+ 55 - HN LYS+ 113 3.333% * 0.0163% (0.08 1.0 0.02 0.02) = 0.016% HG3 PRO 31 - HN LYS+ 113 3.333% * 0.0128% (0.06 1.0 0.02 0.02) = 0.013% Peak 396 (0.82, 8.43, 122.24 ppm): 30 chemical-shift based assignments, quality = 0.425, support = 1.44, residual support = 4.27: HG LEU 74 - HN GLU- 75 3.333% * 22.6372% (0.35 2.40 3.69) = 22.637% kept * HG3 LYS+ 113 - HN LYS+ 113 3.333% * 17.5410% (0.34 1.89 9.94) = 17.541% kept HG2 LYS+ 113 - HN LYS+ 113 3.333% * 16.5683% (0.32 1.89 9.94) = 16.568% kept QD2 LEU 67 - HN GLU- 75 3.333% * 13.4249% (0.69 0.72 0.02) = 13.425% kept QD2 LEU 90 - HN GLU- 75 3.333% * 11.5753% (0.92 0.46 0.15) = 11.575% kept HG3 LYS+ 111 - HN LYS+ 113 3.333% * 8.2598% (0.28 1.07 0.25) = 8.260% kept QD2 LEU 90 - HN LYS+ 113 3.333% * 3.1684% (0.31 0.37 0.02) = 3.168% kept HG LEU 74 - HN LYS+ 113 3.333% * 1.2235% (0.12 0.38 0.02) = 1.223% kept HG3 LYS+ 113 - HN GLU- 75 3.333% * 0.5420% (1.00 0.02 0.02) = 0.542% QD2 LEU 17 - HN GLU- 75 3.333% * 0.5312% (0.98 0.02 0.02) = 0.531% QG1 VAL 94 - HN GLU- 75 3.333% * 0.5312% (0.98 0.02 0.02) = 0.531% HG2 LYS+ 113 - HN GLU- 75 3.333% * 0.5127% (0.94 0.02 0.02) = 0.513% HG3 LYS+ 111 - HN GLU- 75 3.333% * 0.4527% (0.83 0.02 0.02) = 0.453% QD1 ILE 100 - HN GLU- 75 3.333% * 0.4383% (0.81 0.02 0.02) = 0.438% QG1 VAL 13 - HN GLU- 75 3.333% * 0.4340% (0.80 0.02 0.02) = 0.434% QD1 ILE 29 - HN GLU- 75 3.333% * 0.3723% (0.69 0.02 0.02) = 0.372% QB ALA 93 - HN GLU- 75 3.333% * 0.2638% (0.49 0.02 0.02) = 0.264% QD2 LEU 17 - HN LYS+ 113 3.333% * 0.1815% (0.33 0.02 0.02) = 0.181% QG1 VAL 94 - HN LYS+ 113 3.333% * 0.1815% (0.33 0.02 0.17) = 0.181% QG2 VAL 13 - HN GLU- 75 3.333% * 0.1673% (0.31 0.02 0.02) = 0.167% QD1 ILE 100 - HN LYS+ 113 3.333% * 0.1497% (0.28 0.02 0.02) = 0.150% QG1 VAL 13 - HN LYS+ 113 3.333% * 0.1482% (0.27 0.02 0.02) = 0.148% HG2 LYS+ 117 - HN GLU- 75 3.333% * 0.1351% (0.25 0.02 0.02) = 0.135% QD2 LEU 67 - HN LYS+ 113 3.333% * 0.1272% (0.23 0.02 0.02) = 0.127% QD1 ILE 29 - HN LYS+ 113 3.333% * 0.1272% (0.23 0.02 0.02) = 0.127% QB ALA 93 - HN LYS+ 113 3.333% * 0.0901% (0.17 0.02 0.02) = 0.090% HG3 LYS+ 117 - HN GLU- 75 3.333% * 0.0836% (0.15 0.02 0.02) = 0.084% QG2 VAL 13 - HN LYS+ 113 3.333% * 0.0571% (0.11 0.02 0.02) = 0.057% HG2 LYS+ 117 - HN LYS+ 113 3.333% * 0.0462% (0.08 0.02 0.02) = 0.046% HG3 LYS+ 117 - HN LYS+ 113 3.333% * 0.0286% (0.05 0.02 0.02) = 0.029% Peak 397 (8.48, 8.50, 122.19 ppm): 1 diagonal assignment: * HN LYS+ 113 - HN LYS+ 113 (0.07) kept Peak 398 (4.72, 8.50, 122.19 ppm): 5 chemical-shift based assignments, quality = 0.0464, support = 1.18, residual support = 2.02: HD3 PRO 52 - HN LYS+ 113 20.000% * 82.2557% (0.03 1.44 2.45) = 82.256% kept HA PRO 31 - HN LYS+ 113 20.000% * 6.8061% (0.16 0.02 0.02) = 6.806% kept HA2 GLY 30 - HN LYS+ 113 20.000% * 6.2968% (0.15 0.02 0.02) = 6.297% kept HA HIS+ 7 - HN LYS+ 113 20.000% * 3.5888% (0.09 0.02 0.02) = 3.589% kept HA MET 118 - HN LYS+ 113 20.000% * 1.0525% (0.03 0.02 0.02) = 1.052% kept Not enough quality. Peak unassigned. Peak 399 (4.81, 8.50, 122.19 ppm): 3 chemical-shift based assignments, quality = 0.0403, support = 2.2, residual support = 9.86: O HA LYS+ 113 - HN LYS+ 113 33.333% * 99.2830% (0.04 10.0 2.22 9.94) = 99.283% kept HA GLU- 107 - HN LYS+ 113 33.333% * 0.3982% (0.16 1.0 0.02 0.02) = 0.398% HA MET 97 - HN LYS+ 113 33.333% * 0.3188% (0.13 1.0 0.02 0.02) = 0.319% Peak 400 (1.84, 8.50, 122.19 ppm): 11 chemical-shift based assignments, quality = 0.143, support = 2.44, residual support = 6.91: * HG3 PRO 112 - HN LYS+ 113 9.091% * 75.7059% (0.16 2.97 8.81) = 75.706% kept HD3 PRO 52 - HN LYS+ 113 9.091% * 9.5139% (0.04 1.44 2.45) = 9.514% kept HB VAL 73 - HN LYS+ 113 9.091% * 9.2614% (0.11 0.56 0.02) = 9.261% kept HB3 PRO 59 - HN LYS+ 113 9.091% * 1.9621% (0.16 0.08 0.02) = 1.962% kept HB2 PRO 59 - HN LYS+ 113 9.091% * 1.8560% (0.15 0.08 0.02) = 1.856% kept HB2 LYS+ 66 - HN LYS+ 113 9.091% * 0.4921% (0.16 0.02 0.02) = 0.492% HB3 LYS+ 72 - HN LYS+ 113 9.091% * 0.3299% (0.11 0.02 0.02) = 0.330% HB2 PRO 104 - HN LYS+ 113 9.091% * 0.3093% (0.10 0.02 0.02) = 0.309% HD3 LYS+ 117 - HN LYS+ 113 9.091% * 0.2683% (0.09 0.02 0.02) = 0.268% HD3 LYS+ 72 - HN LYS+ 113 9.091% * 0.1740% (0.06 0.02 0.02) = 0.174% HB2 GLU- 109 - HN LYS+ 113 9.091% * 0.1272% (0.04 0.02 0.02) = 0.127% Peak 401 (4.40, 8.50, 122.19 ppm): 12 chemical-shift based assignments, quality = 0.0888, support = 0.775, residual support = 1.03: HD3 PRO 52 - HN LYS+ 113 8.333% * 35.9445% (0.05 1.44 2.45) = 35.945% kept HA TRP 51 - HN LYS+ 113 8.333% * 28.3804% (0.09 0.65 0.27) = 28.380% kept HA VAL 73 - HN LYS+ 113 8.333% * 17.3365% (0.15 0.24 0.02) = 17.337% kept HA THR 24 - HN LYS+ 113 8.333% * 13.0642% (0.11 0.25 0.51) = 13.064% kept HA SER 88 - HN LYS+ 113 8.333% * 1.3750% (0.15 0.02 0.02) = 1.375% kept HA HIS+ 14 - HN LYS+ 113 8.333% * 0.9918% (0.11 0.02 0.02) = 0.992% HA LYS+ 66 - HN LYS+ 113 8.333% * 0.6303% (0.07 0.02 0.02) = 0.630% HA CYS 121 - HN LYS+ 113 8.333% * 0.6303% (0.07 0.02 0.02) = 0.630% HA ASN 57 - HN LYS+ 113 8.333% * 0.5230% (0.06 0.02 0.02) = 0.523% HA ALA 37 - HN LYS+ 113 8.333% * 0.4732% (0.05 0.02 0.02) = 0.473% HA LYS+ 60 - HN LYS+ 113 8.333% * 0.3823% (0.04 0.02 0.02) = 0.382% HA THR 38 - HN LYS+ 113 8.333% * 0.2685% (0.03 0.02 0.02) = 0.269% Not enough quality. Peak unassigned. Peak 402 (2.20, 8.50, 122.19 ppm): 16 chemical-shift based assignments, quality = 0.158, support = 2.26, residual support = 9.55: * O HB2 LYS+ 113 - HN LYS+ 113 6.250% * 95.2409% (0.16 10.0 2.33 9.94) = 95.241% kept HD3 PRO 52 - HN LYS+ 113 6.250% * 3.3430% (0.08 1.0 1.44 2.45) = 3.343% kept HB3 PRO 52 - HN LYS+ 113 6.250% * 0.8146% (0.03 1.0 0.86 2.45) = 0.815% HG3 GLU- 54 - HN LYS+ 113 6.250% * 0.0919% (0.16 1.0 0.02 0.02) = 0.092% HG2 MET 126 - HN LYS+ 113 6.250% * 0.0901% (0.15 1.0 0.02 0.02) = 0.090% HG3 MET 126 - HN LYS+ 113 6.250% * 0.0654% (0.11 1.0 0.02 0.02) = 0.065% HG3 GLU- 109 - HN LYS+ 113 6.250% * 0.0578% (0.10 1.0 0.02 0.02) = 0.058% HB2 GLU- 50 - HN LYS+ 113 6.250% * 0.0464% (0.08 1.0 0.02 0.02) = 0.046% HG3 GLU- 107 - HN LYS+ 113 6.250% * 0.0427% (0.07 1.0 0.02 0.02) = 0.043% HB3 PRO 104 - HN LYS+ 113 6.250% * 0.0427% (0.07 1.0 0.02 0.02) = 0.043% HG2 GLN 16 - HN LYS+ 113 6.250% * 0.0392% (0.07 1.0 0.02 0.02) = 0.039% HA1 GLY 58 - HN LYS+ 113 6.250% * 0.0313% (0.05 1.0 0.02 0.02) = 0.031% HG3 MET 118 - HN LYS+ 113 6.250% * 0.0265% (0.05 1.0 0.02 0.02) = 0.026% HB2 ASP- 82 - HN LYS+ 113 6.250% * 0.0265% (0.05 1.0 0.02 0.02) = 0.026% HG2 GLN 102 - HN LYS+ 113 6.250% * 0.0237% (0.04 1.0 0.02 0.02) = 0.024% HB3 GLU- 75 - HN LYS+ 113 6.250% * 0.0174% (0.03 1.0 0.02 0.02) = 0.017% Peak 403 (4.26, 8.50, 122.19 ppm): 18 chemical-shift based assignments, quality = 0.112, support = 0.956, residual support = 1.53: HA2 GLY 114 - HN LYS+ 113 5.556% * 29.6370% (0.13 1.09 1.09) = 29.637% kept HA PRO 52 - HN LYS+ 113 5.556% * 29.2821% (0.13 1.08 2.45) = 29.282% kept HD3 PRO 52 - HN LYS+ 113 5.556% * 20.0864% (0.07 1.44 2.45) = 20.086% kept HA GLU- 75 - HN LYS+ 113 5.556% * 6.2690% (0.16 0.19 0.02) = 6.269% kept HA VAL 73 - HN LYS+ 113 5.556% * 4.7162% (0.10 0.24 0.02) = 4.716% kept HA ALA 91 - HN LYS+ 113 5.556% * 2.3642% (0.12 0.09 0.02) = 2.364% kept HD3 PRO 59 - HN LYS+ 113 5.556% * 2.0864% (0.13 0.08 0.02) = 2.086% kept HA PRO 59 - HN LYS+ 113 5.556% * 1.2683% (0.08 0.08 0.02) = 1.268% kept HA GLU- 18 - HN LYS+ 113 5.556% * 0.6406% (0.15 0.02 0.02) = 0.641% HA GLU- 56 - HN LYS+ 113 5.556% * 0.6074% (0.15 0.02 0.02) = 0.607% HA ARG+ 84 - HN LYS+ 113 5.556% * 0.6074% (0.15 0.02 0.02) = 0.607% HA VAL 65 - HN LYS+ 113 5.556% * 0.5875% (0.14 0.02 0.02) = 0.587% HA SER 85 - HN LYS+ 113 5.556% * 0.5423% (0.13 0.02 0.02) = 0.542% HA HIS+ 4 - HN LYS+ 113 5.556% * 0.4652% (0.11 0.02 0.02) = 0.465% HA LYS+ 108 - HN LYS+ 113 5.556% * 0.3563% (0.09 0.02 0.02) = 0.356% HA THR 106 - HN LYS+ 113 5.556% * 0.2310% (0.06 0.02 0.02) = 0.231% HA LEU 90 - HN LYS+ 113 5.556% * 0.1340% (0.03 0.02 0.02) = 0.134% HA HIS+ 8 - HN LYS+ 113 5.556% * 0.1186% (0.03 0.02 0.02) = 0.119% Not enough quality. Peak unassigned. Peak 404 (4.79, 8.45, 122.40 ppm): 14 chemical-shift based assignments, quality = 0.646, support = 2.2, residual support = 9.74: * O HA LYS+ 113 - HN LYS+ 113 7.143% * 97.3904% (0.66 10.0 2.22 9.94) = 97.390% kept HD3 PRO 52 - HN LYS+ 113 7.143% * 1.0991% (0.10 1.0 1.44 2.45) = 1.099% kept HD3 PRO 52 - HN GLU- 75 7.143% * 1.0217% (0.06 1.0 2.30 3.08) = 1.022% kept HA PRO 116 - HN LYS+ 113 7.143% * 0.0746% (0.51 1.0 0.02 0.02) = 0.075% HA ASN 15 - HN LYS+ 113 7.143% * 0.0703% (0.48 1.0 0.02 0.02) = 0.070% HA ASP- 115 - HN LYS+ 113 7.143% * 0.0571% (0.39 1.0 0.02 0.02) = 0.057% HA LYS+ 113 - HN GLU- 75 7.143% * 0.0564% (0.38 1.0 0.02 0.02) = 0.056% HA GLU- 107 - HN LYS+ 113 7.143% * 0.0529% (0.36 1.0 0.02 0.02) = 0.053% HA PRO 116 - HN GLU- 75 7.143% * 0.0432% (0.29 1.0 0.02 0.02) = 0.043% HA ASN 15 - HN GLU- 75 7.143% * 0.0407% (0.28 1.0 0.02 0.02) = 0.041% HA ASP- 115 - HN GLU- 75 7.143% * 0.0331% (0.22 1.0 0.02 0.02) = 0.033% HA GLU- 107 - HN GLU- 75 7.143% * 0.0306% (0.21 1.0 0.02 0.02) = 0.031% HA MET 97 - HN LYS+ 113 7.143% * 0.0190% (0.13 1.0 0.02 0.02) = 0.019% HA MET 97 - HN GLU- 75 7.143% * 0.0110% (0.07 1.0 0.02 0.02) = 0.011% Peak 405 (2.02, 8.45, 122.40 ppm): 34 chemical-shift based assignments, quality = 0.659, support = 2.88, residual support = 9.15: * O HB2 PRO 112 - HN LYS+ 113 2.941% * 43.5226% (0.74 10.0 2.94 8.81) = 43.523% kept O HB3 PRO 112 - HN LYS+ 113 2.941% * 43.1375% (0.73 10.0 2.94 8.81) = 43.137% kept O HB3 GLU- 75 - HN GLU- 75 2.941% * 10.5173% (0.18 10.0 2.74 13.80) = 10.517% kept HD3 PRO 52 - HN LYS+ 113 2.941% * 1.1417% (0.27 1.0 1.44 2.45) = 1.142% kept HD3 PRO 52 - HN GLU- 75 2.941% * 1.0613% (0.16 1.0 2.30 3.08) = 1.061% kept HG2 PRO 116 - HN LYS+ 113 2.941% * 0.0427% (0.72 1.0 0.02 0.02) = 0.043% HB2 LYS+ 44 - HN LYS+ 113 2.941% * 0.0427% (0.72 1.0 0.02 0.02) = 0.043% HG2 GLU- 64 - HN LYS+ 113 2.941% * 0.0390% (0.66 1.0 0.02 0.02) = 0.039% HB3 GLU- 45 - HN LYS+ 113 2.941% * 0.0364% (0.62 1.0 0.02 0.02) = 0.036% HB VAL 105 - HN LYS+ 113 2.941% * 0.0333% (0.56 1.0 0.02 0.02) = 0.033% HB2 HIS+ 14 - HN LYS+ 113 2.941% * 0.0316% (0.54 1.0 0.02 0.02) = 0.032% HB3 GLU- 107 - HN LYS+ 113 2.941% * 0.0299% (0.51 1.0 0.02 0.02) = 0.030% HG2 PRO 86 - HN LYS+ 113 2.941% * 0.0282% (0.48 1.0 0.02 0.02) = 0.028% HB2 PRO 112 - HN GLU- 75 2.941% * 0.0252% (0.43 1.0 0.02 0.02) = 0.025% HB3 PRO 112 - HN GLU- 75 2.941% * 0.0250% (0.42 1.0 0.02 0.02) = 0.025% HG2 PRO 116 - HN GLU- 75 2.941% * 0.0247% (0.42 1.0 0.02 0.02) = 0.025% HB2 LYS+ 44 - HN GLU- 75 2.941% * 0.0247% (0.42 1.0 0.02 0.02) = 0.025% HB3 LYS+ 110 - HN LYS+ 113 2.941% * 0.0229% (0.39 1.0 0.02 0.02) = 0.023% HG2 GLU- 64 - HN GLU- 75 2.941% * 0.0226% (0.38 1.0 0.02 0.02) = 0.023% HB3 GLU- 45 - HN GLU- 75 2.941% * 0.0210% (0.36 1.0 0.02 0.02) = 0.021% HB VAL 105 - HN GLU- 75 2.941% * 0.0193% (0.33 1.0 0.02 0.02) = 0.019% HB2 HIS+ 14 - HN GLU- 75 2.941% * 0.0183% (0.31 1.0 0.02 0.02) = 0.018% HB3 GLU- 75 - HN LYS+ 113 2.941% * 0.0182% (0.31 1.0 0.02 0.02) = 0.018% HB3 GLU- 107 - HN GLU- 75 2.941% * 0.0173% (0.29 1.0 0.02 0.02) = 0.017% HG2 PRO 86 - HN GLU- 75 2.941% * 0.0163% (0.28 1.0 0.02 0.02) = 0.016% HB VAL 62 - HN LYS+ 113 2.941% * 0.0148% (0.25 1.0 0.02 0.02) = 0.015% HG3 PRO 86 - HN LYS+ 113 2.941% * 0.0134% (0.23 1.0 0.02 0.02) = 0.013% HB3 LYS+ 110 - HN GLU- 75 2.941% * 0.0133% (0.22 1.0 0.02 0.02) = 0.013% HB VAL 62 - HN GLU- 75 2.941% * 0.0086% (0.15 1.0 0.02 0.02) = 0.009% HG3 PRO 86 - HN GLU- 75 2.941% * 0.0078% (0.13 1.0 0.02 0.02) = 0.008% HB3 GLU- 10 - HN LYS+ 113 2.941% * 0.0076% (0.13 1.0 0.02 0.02) = 0.008% HB2 GLU- 45 - HN LYS+ 113 2.941% * 0.0067% (0.11 1.0 0.02 0.02) = 0.007% HB3 GLU- 10 - HN GLU- 75 2.941% * 0.0044% (0.07 1.0 0.02 0.02) = 0.004% HB2 GLU- 45 - HN GLU- 75 2.941% * 0.0039% (0.07 1.0 0.02 0.02) = 0.004% Peak 406 (0.83, 8.45, 122.40 ppm): 32 chemical-shift based assignments, quality = 0.565, support = 1.57, residual support = 6.51: * HG2 LYS+ 113 - HN LYS+ 113 3.125% * 31.8560% (0.74 1.89 9.94) = 31.856% kept HG3 LYS+ 113 - HN LYS+ 113 3.125% * 30.1795% (0.70 1.89 9.94) = 30.179% kept HG3 LYS+ 111 - HN LYS+ 113 3.125% * 11.6350% (0.48 1.07 0.25) = 11.635% kept HG LEU 74 - HN GLU- 75 3.125% * 8.4249% (0.15 2.40 3.69) = 8.425% kept QD2 LEU 90 - HN LYS+ 113 3.125% * 4.7709% (0.56 0.37 0.02) = 4.771% kept QD2 LEU 90 - HN GLU- 75 3.125% * 3.4462% (0.33 0.46 0.15) = 3.446% kept QD2 LEU 67 - HN GLU- 75 3.125% * 3.4211% (0.21 0.72 0.02) = 3.421% kept HG LEU 74 - HN LYS+ 113 3.125% * 2.3029% (0.27 0.38 0.02) = 2.303% kept QG1 VAL 94 - HN LYS+ 113 3.125% * 0.3338% (0.73 0.02 0.17) = 0.334% QG1 VAL 13 - HN LYS+ 113 3.125% * 0.3185% (0.70 0.02 0.02) = 0.319% QD2 LEU 17 - HN LYS+ 113 3.125% * 0.2921% (0.64 0.02 0.02) = 0.292% QD1 ILE 29 - HN LYS+ 113 3.125% * 0.2921% (0.64 0.02 0.02) = 0.292% QD1 ILE 100 - HN LYS+ 113 3.125% * 0.2912% (0.64 0.02 0.02) = 0.291% HG2 LYS+ 113 - HN GLU- 75 3.125% * 0.1949% (0.43 0.02 0.02) = 0.195% QG1 VAL 94 - HN GLU- 75 3.125% * 0.1932% (0.42 0.02 0.02) = 0.193% QG1 VAL 13 - HN GLU- 75 3.125% * 0.1844% (0.40 0.02 0.02) = 0.184% HG3 LYS+ 113 - HN GLU- 75 3.125% * 0.1844% (0.40 0.02 0.02) = 0.184% QD1 ILE 29 - HN GLU- 75 3.125% * 0.1691% (0.37 0.02 0.02) = 0.169% QD2 LEU 17 - HN GLU- 75 3.125% * 0.1691% (0.37 0.02 0.02) = 0.169% QD1 ILE 100 - HN GLU- 75 3.125% * 0.1685% (0.37 0.02 0.02) = 0.169% QD2 LEU 67 - HN LYS+ 113 3.125% * 0.1639% (0.36 0.02 0.02) = 0.164% QG2 VAL 13 - HN LYS+ 113 3.125% * 0.1639% (0.36 0.02 0.02) = 0.164% HG2 LYS+ 117 - HN LYS+ 113 3.125% * 0.1384% (0.30 0.02 0.02) = 0.138% HG3 LYS+ 111 - HN GLU- 75 3.125% * 0.1261% (0.28 0.02 0.02) = 0.126% QB ALA 93 - HN LYS+ 113 3.125% * 0.1039% (0.23 0.02 0.02) = 0.104% QG2 VAL 13 - HN GLU- 75 3.125% * 0.0949% (0.21 0.02 0.02) = 0.095% HG3 LYS+ 117 - HN LYS+ 113 3.125% * 0.0936% (0.20 0.02 0.02) = 0.094% HG2 LYS+ 117 - HN GLU- 75 3.125% * 0.0801% (0.18 0.02 0.02) = 0.080% QB ALA 93 - HN GLU- 75 3.125% * 0.0602% (0.13 0.02 0.02) = 0.060% HB ILE 101 - HN LYS+ 113 3.125% * 0.0590% (0.13 0.02 0.02) = 0.059% HG3 LYS+ 117 - HN GLU- 75 3.125% * 0.0542% (0.12 0.02 0.02) = 0.054% HB ILE 101 - HN GLU- 75 3.125% * 0.0341% (0.07 0.02 0.02) = 0.034% Peak 407 (4.30, 8.45, 122.40 ppm): 26 chemical-shift based assignments, quality = 0.297, support = 1.99, residual support = 7.18: * O HA PRO 112 - HN LYS+ 113 3.846% * 77.4019% (0.30 10.0 2.22 8.81) = 77.402% kept HD3 PRO 52 - HN LYS+ 113 3.846% * 5.2790% (0.29 1.0 1.44 2.45) = 5.279% kept HD3 PRO 52 - HN GLU- 75 3.846% * 4.9074% (0.17 1.0 2.30 3.08) = 4.907% kept HA LEU 90 - HN GLU- 75 3.846% * 4.3739% (0.38 1.0 0.90 0.15) = 4.374% kept HA PRO 52 - HN LYS+ 113 3.846% * 2.8266% (0.20 1.0 1.08 2.45) = 2.827% kept HA VAL 73 - HN GLU- 75 3.846% * 1.7704% (0.33 1.0 0.41 0.02) = 1.770% kept HA VAL 73 - HN LYS+ 113 3.846% * 1.7572% (0.58 1.0 0.24 0.02) = 1.757% kept HA ALA 91 - HN LYS+ 113 3.846% * 0.2654% (0.23 1.0 0.09 0.02) = 0.265% HD3 PRO 59 - HN LYS+ 113 3.846% * 0.2014% (0.20 1.0 0.08 0.02) = 0.201% HA PRO 104 - HN LYS+ 113 3.846% * 0.1781% (0.70 1.0 0.02 0.02) = 0.178% HA LEU 90 - HN LYS+ 113 3.846% * 0.1689% (0.66 1.0 0.02 0.02) = 0.169% HA THR 106 - HN LYS+ 113 3.846% * 0.1367% (0.54 1.0 0.02 0.02) = 0.137% HA ILE 29 - HN LYS+ 113 3.846% * 0.1293% (0.51 1.0 0.02 0.02) = 0.129% HA PRO 104 - HN GLU- 75 3.846% * 0.1031% (0.40 1.0 0.02 0.02) = 0.103% HA THR 106 - HN GLU- 75 3.846% * 0.0791% (0.31 1.0 0.02 0.02) = 0.079% HA ILE 29 - HN GLU- 75 3.846% * 0.0749% (0.29 1.0 0.02 0.02) = 0.075% HA SER 85 - HN LYS+ 113 3.846% * 0.0523% (0.20 1.0 0.02 0.02) = 0.052% HA PRO 112 - HN GLU- 75 3.846% * 0.0448% (0.18 1.0 0.02 0.02) = 0.045% HA VAL 65 - HN LYS+ 113 3.846% * 0.0419% (0.16 1.0 0.02 0.02) = 0.042% HA ARG+ 84 - HN LYS+ 113 3.846% * 0.0373% (0.15 1.0 0.02 0.02) = 0.037% HA ALA 91 - HN GLU- 75 3.846% * 0.0336% (0.13 1.0 0.02 0.02) = 0.034% HA PRO 52 - HN GLU- 75 3.846% * 0.0303% (0.12 1.0 0.02 3.08) = 0.030% HD3 PRO 59 - HN GLU- 75 3.846% * 0.0303% (0.12 1.0 0.02 0.02) = 0.030% HA SER 85 - HN GLU- 75 3.846% * 0.0303% (0.12 1.0 0.02 0.02) = 0.030% HA VAL 65 - HN GLU- 75 3.846% * 0.0243% (0.09 1.0 0.02 0.02) = 0.024% HA ARG+ 84 - HN GLU- 75 3.846% * 0.0216% (0.08 1.0 0.02 0.02) = 0.022% Peak 408 (4.25, 8.43, 122.17 ppm): 38 chemical-shift based assignments, quality = 0.641, support = 2.19, residual support = 12.3: O HA GLU- 75 - HN GLU- 75 2.632% * 87.9227% (0.69 10.0 2.31 13.80) = 87.923% kept HD3 PRO 52 - HN GLU- 75 2.632% * 5.8901% (0.40 1.0 2.30 3.08) = 5.890% kept HA2 GLY 114 - HN LYS+ 113 2.632% * 1.6077% (0.23 1.0 1.09 1.09) = 1.608% kept HA VAL 73 - HN GLU- 75 2.632% * 1.2731% (0.48 1.0 0.41 0.02) = 1.273% kept HD3 PRO 52 - HN LYS+ 113 2.632% * 0.9090% (0.10 1.0 1.44 2.45) = 0.909% HA PRO 52 - HN LYS+ 113 2.632% * 0.5002% (0.07 1.0 1.08 2.45) = 0.500% HA GLU- 75 - HN LYS+ 113 2.632% * 0.2022% (0.17 1.0 0.19 0.02) = 0.202% HA VAL 73 - HN LYS+ 113 2.632% * 0.1813% (0.12 1.0 0.24 0.02) = 0.181% HA HIS+ 4 - HN GLU- 75 2.632% * 0.1211% (0.95 1.0 0.02 0.02) = 0.121% HA2 GLY 114 - HN GLU- 75 2.632% * 0.1187% (0.93 1.0 0.02 0.02) = 0.119% HA LYS+ 108 - HN GLU- 75 2.632% * 0.1169% (0.92 1.0 0.02 0.02) = 0.117% HA PRO 59 - HN GLU- 75 2.632% * 0.1145% (0.90 1.0 0.02 0.02) = 0.115% HA GLU- 56 - HN GLU- 75 2.632% * 0.1118% (0.88 1.0 0.02 0.02) = 0.112% HA PRO 59 - HN LYS+ 113 2.632% * 0.1092% (0.22 1.0 0.08 0.02) = 0.109% HA GLU- 18 - HN GLU- 75 2.632% * 0.1050% (0.82 1.0 0.02 0.02) = 0.105% HA HIS+ 8 - HN GLU- 75 2.632% * 0.0734% (0.58 1.0 0.02 0.02) = 0.073% HA GLU- 54 - HN GLU- 75 2.632% * 0.0589% (0.46 1.0 0.02 0.02) = 0.059% HA SER 49 - HN GLU- 75 2.632% * 0.0543% (0.43 1.0 0.02 0.02) = 0.054% HA ARG+ 84 - HN GLU- 75 2.632% * 0.0498% (0.39 1.0 0.02 0.02) = 0.050% HA VAL 65 - HN GLU- 75 2.632% * 0.0454% (0.36 1.0 0.02 0.02) = 0.045% HA ALA 91 - HN LYS+ 113 2.632% * 0.0381% (0.07 1.0 0.09 0.02) = 0.038% HA SER 85 - HN GLU- 75 2.632% * 0.0374% (0.29 1.0 0.02 0.02) = 0.037% HA PRO 52 - HN GLU- 75 2.632% * 0.0374% (0.29 1.0 0.02 3.08) = 0.037% HD3 PRO 59 - HN GLU- 75 2.632% * 0.0374% (0.29 1.0 0.02 0.02) = 0.037% HD3 PRO 59 - HN LYS+ 113 2.632% * 0.0356% (0.07 1.0 0.08 0.02) = 0.036% HA ALA 91 - HN GLU- 75 2.632% * 0.0337% (0.26 1.0 0.02 0.02) = 0.034% HA HIS+ 4 - HN LYS+ 113 2.632% * 0.0300% (0.24 1.0 0.02 0.02) = 0.030% HA LYS+ 108 - HN LYS+ 113 2.632% * 0.0290% (0.23 1.0 0.02 0.02) = 0.029% HA GLU- 56 - HN LYS+ 113 2.632% * 0.0277% (0.22 1.0 0.02 0.02) = 0.028% HA GLU- 18 - HN LYS+ 113 2.632% * 0.0260% (0.20 1.0 0.02 0.02) = 0.026% HA ALA 42 - HN GLU- 75 2.632% * 0.0187% (0.15 1.0 0.02 0.02) = 0.019% HA HIS+ 8 - HN LYS+ 113 2.632% * 0.0182% (0.14 1.0 0.02 0.02) = 0.018% HA GLU- 54 - HN LYS+ 113 2.632% * 0.0146% (0.11 1.0 0.02 0.02) = 0.015% HA SER 49 - HN LYS+ 113 2.632% * 0.0135% (0.11 1.0 0.02 0.02) = 0.013% HA ARG+ 84 - HN LYS+ 113 2.632% * 0.0123% (0.10 1.0 0.02 0.02) = 0.012% HA VAL 65 - HN LYS+ 113 2.632% * 0.0113% (0.09 1.0 0.02 0.02) = 0.011% HA SER 85 - HN LYS+ 113 2.632% * 0.0093% (0.07 1.0 0.02 0.02) = 0.009% HA ALA 42 - HN LYS+ 113 2.632% * 0.0046% (0.04 1.0 0.02 0.02) = 0.005% Peak 409 (8.42, 8.43, 122.17 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.79) kept Peak 410 (1.94, 8.43, 122.17 ppm): 34 chemical-shift based assignments, quality = 0.835, support = 2.91, residual support = 13.0: O HB2 GLU- 75 - HN GLU- 75 2.941% * 90.5513% (0.90 10.0 2.94 13.80) = 90.551% kept * HG2 PRO 112 - HN LYS+ 113 2.941% * 4.4674% (0.24 1.0 3.77 8.81) = 4.467% kept HD3 PRO 52 - HN GLU- 75 2.941% * 3.4737% (0.30 1.0 2.30 3.08) = 3.474% kept HD3 PRO 52 - HN LYS+ 113 2.941% * 0.5361% (0.07 1.0 1.44 2.45) = 0.536% HG2 PRO 112 - HN GLU- 75 2.941% * 0.0957% (0.95 1.0 0.02 0.02) = 0.096% HB2 PRO 116 - HN GLU- 75 2.941% * 0.0949% (0.94 1.0 0.02 0.02) = 0.095% HB ILE 29 - HN GLU- 75 2.941% * 0.0800% (0.79 1.0 0.02 0.02) = 0.080% HB3 LYS+ 55 - HN GLU- 75 2.941% * 0.0767% (0.76 1.0 0.02 0.02) = 0.077% HG3 PRO 31 - HN GLU- 75 2.941% * 0.0695% (0.69 1.0 0.02 0.02) = 0.070% HB3 PRO 35 - HN GLU- 75 2.941% * 0.0658% (0.65 1.0 0.02 0.02) = 0.066% HB2 LEU 23 - HN GLU- 75 2.941% * 0.0542% (0.54 1.0 0.02 0.02) = 0.054% HB3 GLU- 56 - HN GLU- 75 2.941% * 0.0504% (0.50 1.0 0.02 0.02) = 0.050% HG3 PRO 116 - HN GLU- 75 2.941% * 0.0394% (0.39 1.0 0.02 0.02) = 0.039% HB VAL 13 - HN GLU- 75 2.941% * 0.0359% (0.36 1.0 0.02 0.02) = 0.036% HB VAL 122 - HN GLU- 75 2.941% * 0.0295% (0.29 1.0 0.02 0.02) = 0.030% HD3 LYS+ 63 - HN GLU- 75 2.941% * 0.0295% (0.29 1.0 0.02 0.02) = 0.030% HB3 GLU- 109 - HN GLU- 75 2.941% * 0.0266% (0.26 1.0 0.02 0.02) = 0.027% HB2 PRO 116 - HN LYS+ 113 2.941% * 0.0235% (0.23 1.0 0.02 0.02) = 0.024% HB2 GLU- 75 - HN LYS+ 113 2.941% * 0.0224% (0.22 1.0 0.02 0.02) = 0.022% HB ILE 29 - HN LYS+ 113 2.941% * 0.0198% (0.20 1.0 0.02 0.02) = 0.020% HB3 LYS+ 55 - HN LYS+ 113 2.941% * 0.0190% (0.19 1.0 0.02 0.02) = 0.019% HG3 PRO 31 - HN LYS+ 113 2.941% * 0.0172% (0.17 1.0 0.02 0.02) = 0.017% HB3 GLN 102 - HN GLU- 75 2.941% * 0.0168% (0.17 1.0 0.02 0.02) = 0.017% HB3 PRO 35 - HN LYS+ 113 2.941% * 0.0163% (0.16 1.0 0.02 0.02) = 0.016% HB3 GLU- 54 - HN GLU- 75 2.941% * 0.0148% (0.15 1.0 0.02 0.02) = 0.015% HB2 LEU 23 - HN LYS+ 113 2.941% * 0.0134% (0.13 1.0 0.02 0.12) = 0.013% HB3 GLU- 56 - HN LYS+ 113 2.941% * 0.0125% (0.12 1.0 0.02 0.02) = 0.012% HG3 PRO 116 - HN LYS+ 113 2.941% * 0.0098% (0.10 1.0 0.02 0.02) = 0.010% HB VAL 13 - HN LYS+ 113 2.941% * 0.0089% (0.09 1.0 0.02 0.02) = 0.009% HB VAL 122 - HN LYS+ 113 2.941% * 0.0073% (0.07 1.0 0.02 0.02) = 0.007% HD3 LYS+ 63 - HN LYS+ 113 2.941% * 0.0073% (0.07 1.0 0.02 0.02) = 0.007% HB3 GLU- 109 - HN LYS+ 113 2.941% * 0.0066% (0.07 1.0 0.02 0.02) = 0.007% HB3 GLN 102 - HN LYS+ 113 2.941% * 0.0042% (0.04 1.0 0.02 0.02) = 0.004% HB3 GLU- 54 - HN LYS+ 113 2.941% * 0.0037% (0.04 1.0 0.02 0.02) = 0.004% Peak 411 (2.05, 8.43, 122.17 ppm): 26 chemical-shift based assignments, quality = 0.676, support = 2.63, residual support = 12.7: O HB3 GLU- 75 - HN GLU- 75 3.846% * 91.1696% (0.71 10.0 2.74 13.80) = 91.170% kept HD3 PRO 52 - HN GLU- 75 3.846% * 5.4375% (0.37 1.0 2.30 3.08) = 5.437% kept HG3 ARG+ 53 - HN GLU- 75 3.846% * 1.6315% (0.54 1.0 0.47 0.02) = 1.632% kept HD3 PRO 52 - HN LYS+ 113 3.846% * 0.8392% (0.09 1.0 1.44 2.45) = 0.839% HB2 GLU- 45 - HN GLU- 75 3.846% * 0.1198% (0.93 1.0 0.02 0.02) = 0.120% HB3 GLU- 10 - HN GLU- 75 3.846% * 0.1179% (0.92 1.0 0.02 0.02) = 0.118% HG3 PRO 86 - HN GLU- 75 3.846% * 0.1021% (0.79 1.0 0.02 0.02) = 0.102% HB VAL 62 - HN GLU- 75 3.846% * 0.0978% (0.76 1.0 0.02 0.02) = 0.098% HB3 LYS+ 110 - HN GLU- 75 3.846% * 0.0741% (0.58 1.0 0.02 0.02) = 0.074% HA1 GLY 58 - HN GLU- 75 3.846% * 0.0628% (0.13 1.0 0.08 0.02) = 0.063% HB3 GLU- 107 - HN GLU- 75 3.846% * 0.0548% (0.43 1.0 0.02 0.02) = 0.055% HB3 GLU- 45 - HN GLU- 75 3.846% * 0.0377% (0.29 1.0 0.02 0.02) = 0.038% HB3 LYS+ 120 - HN GLU- 75 3.846% * 0.0305% (0.24 1.0 0.02 0.02) = 0.030% HB2 GLU- 45 - HN LYS+ 113 3.846% * 0.0297% (0.23 1.0 0.02 0.02) = 0.030% HB3 GLU- 10 - HN LYS+ 113 3.846% * 0.0292% (0.23 1.0 0.02 0.02) = 0.029% HG3 PRO 86 - HN LYS+ 113 3.846% * 0.0253% (0.20 1.0 0.02 0.02) = 0.025% HB VAL 62 - HN LYS+ 113 3.846% * 0.0242% (0.19 1.0 0.02 0.02) = 0.024% HB3 GLU- 75 - HN LYS+ 113 3.846% * 0.0226% (0.18 1.0 0.02 0.02) = 0.023% HB2 LYS+ 44 - HN GLU- 75 3.846% * 0.0189% (0.15 1.0 0.02 0.02) = 0.019% HB3 LYS+ 110 - HN LYS+ 113 3.846% * 0.0184% (0.14 1.0 0.02 0.02) = 0.018% HG3 ARG+ 53 - HN LYS+ 113 3.846% * 0.0171% (0.13 1.0 0.02 0.02) = 0.017% HB3 GLU- 107 - HN LYS+ 113 3.846% * 0.0136% (0.11 1.0 0.02 0.02) = 0.014% HB3 GLU- 45 - HN LYS+ 113 3.846% * 0.0093% (0.07 1.0 0.02 0.02) = 0.009% HB3 LYS+ 120 - HN LYS+ 113 3.846% * 0.0076% (0.06 1.0 0.02 0.02) = 0.008% HB2 LYS+ 44 - HN LYS+ 113 3.846% * 0.0047% (0.04 1.0 0.02 0.02) = 0.005% HA1 GLY 58 - HN LYS+ 113 3.846% * 0.0041% (0.03 1.0 0.02 0.02) = 0.004% Peak 412 (7.81, 7.81, 122.18 ppm): 3 diagonal assignments: * HN LYS+ 55 - HN LYS+ 55 (0.96) kept HE22 GLN 16 - HE22 GLN 16 (0.11) kept HE21 GLN 16 - HE21 GLN 16 (0.03) kept Peak 413 (1.76, 7.81, 122.18 ppm): 27 chemical-shift based assignments, quality = 0.264, support = 1.92, residual support = 46.5: HB3 ARG+ 53 - HN LYS+ 55 3.704% * 34.7453% (0.56 1.32 0.29) = 34.745% kept HD3 PRO 52 - HN LYS+ 55 3.704% * 15.3992% (0.22 1.50 1.11) = 15.399% kept HD3 PRO 52 - HE22 GLN 16 3.704% * 9.2959% (0.05 3.97 258.54) = 9.296% kept HD3 PRO 52 - HE21 GLN 16 3.704% * 8.5596% (0.03 7.09 258.54) = 8.560% kept HB3 ARG+ 53 - HE22 GLN 16 3.704% * 6.5863% (0.13 1.10 0.15) = 6.586% kept HB3 ARG+ 53 - HE21 GLN 16 3.704% * 4.6573% (0.07 1.50 0.15) = 4.657% kept HB3 GLU- 50 - HE21 GLN 16 3.704% * 3.2459% (0.03 2.13 1.55) = 3.246% kept HG2 LYS+ 108 - HE22 GLN 16 3.704% * 2.5257% (0.14 0.39 0.38) = 2.526% kept HB2 ARG+ 84 - HE22 GLN 16 3.704% * 2.4426% (0.23 0.23 0.02) = 2.443% kept HB2 ARG+ 84 - HE21 GLN 16 3.704% * 1.4559% (0.12 0.27 0.02) = 1.456% kept HG2 PRO 31 - HN LYS+ 55 3.704% * 1.4079% (0.17 0.17 0.02) = 1.408% kept HB3 PRO 116 - HE22 GLN 16 3.704% * 1.4006% (0.05 0.67 0.02) = 1.401% kept HG2 PRO 31 - HE22 GLN 16 3.704% * 1.1819% (0.04 0.64 0.13) = 1.182% kept HB3 GLU- 50 - HE22 GLN 16 3.704% * 1.1121% (0.06 0.38 1.55) = 1.112% kept HB2 HIS+ 7 - HN LYS+ 55 3.704% * 0.9289% (1.00 0.02 0.02) = 0.929% HB VAL 94 - HN LYS+ 55 3.704% * 0.9268% (0.99 0.02 0.02) = 0.927% HB2 ARG+ 84 - HN LYS+ 55 3.704% * 0.9268% (0.99 0.02 0.02) = 0.927% HG2 PRO 31 - HE21 GLN 16 3.704% * 0.6645% (0.02 0.69 0.13) = 0.664% HG2 LYS+ 108 - HN LYS+ 55 3.704% * 0.5634% (0.60 0.02 0.02) = 0.563% HB3 PRO 116 - HE21 GLN 16 3.704% * 0.5049% (0.02 0.47 0.02) = 0.505% HB2 HIS+ 7 - HE21 GLN 16 3.704% * 0.4268% (0.12 0.08 0.02) = 0.427% HB3 GLU- 50 - HN LYS+ 55 3.704% * 0.2583% (0.28 0.02 0.02) = 0.258% HB2 HIS+ 7 - HE22 GLN 16 3.704% * 0.2123% (0.23 0.02 0.02) = 0.212% HB VAL 94 - HE22 GLN 16 3.704% * 0.2118% (0.23 0.02 0.02) = 0.212% HB3 PRO 116 - HN LYS+ 55 3.704% * 0.1838% (0.20 0.02 0.02) = 0.184% HB VAL 94 - HE21 GLN 16 3.704% * 0.1091% (0.12 0.02 0.02) = 0.109% HG2 LYS+ 108 - HE21 GLN 16 3.704% * 0.0663% (0.07 0.02 0.38) = 0.066% Peak 414 (9.06, 7.81, 122.18 ppm): 6 chemical-shift based assignments, quality = 0.702, support = 2.58, residual support = 6.99: * T HN GLU- 54 - HN LYS+ 55 16.667% * 80.4928% (0.83 10.00 2.85 8.40) = 80.493% kept T HN GLU- 54 - HE22 GLN 16 16.667% * 15.8139% (0.19 10.00 1.72 1.19) = 15.814% kept T HN GLU- 54 - HE21 GLN 16 16.667% * 3.2792% (0.10 10.00 0.69 1.19) = 3.279% kept HN LYS+ 66 - HE21 GLN 16 16.667% * 0.3236% (0.09 1.00 0.75 0.02) = 0.324% HN LYS+ 66 - HN LYS+ 55 16.667% * 0.0736% (0.76 1.00 0.02 0.02) = 0.074% HN LYS+ 66 - HE22 GLN 16 16.667% * 0.0168% (0.17 1.00 0.02 0.02) = 0.017% Peak 415 (1.93, 7.81, 122.18 ppm): 54 chemical-shift based assignments, quality = 0.526, support = 2.87, residual support = 17.7: * O HB3 LYS+ 55 - HN LYS+ 55 1.852% * 72.9326% (0.64 10.0 3.31 12.06) = 72.933% kept HB3 GLU- 56 - HN LYS+ 55 1.852% * 4.6622% (0.68 1.0 1.20 7.07) = 4.662% kept HB3 GLU- 54 - HN LYS+ 55 1.852% * 4.1731% (0.25 1.0 2.97 8.40) = 4.173% kept HD3 PRO 52 - HN LYS+ 55 1.852% * 2.6456% (0.31 1.0 1.50 1.11) = 2.646% kept HD3 PRO 52 - HE22 GLN 16 1.852% * 1.5970% (0.07 1.0 3.97 258.54) = 1.597% kept HD3 PRO 52 - HE21 GLN 16 1.852% * 1.4705% (0.04 1.0 7.09 258.54) = 1.471% kept HB2 LEU 23 - HE21 GLN 16 1.852% * 1.3250% (0.09 1.0 2.75 13.83) = 1.325% kept HB ILE 29 - HE21 GLN 16 1.852% * 1.2126% (0.11 1.0 1.93 2.62) = 1.213% kept HB3 LYS+ 55 - HE22 GLN 16 1.852% * 1.0962% (0.15 1.0 1.32 2.71) = 1.096% kept HB2 GLU- 75 - HE22 GLN 16 1.852% * 0.7823% (0.19 1.0 0.73 0.02) = 0.782% HB3 LYS+ 55 - HE21 GLN 16 1.852% * 0.7210% (0.08 1.0 1.68 2.71) = 0.721% HB3 GLU- 56 - HE22 GLN 16 1.852% * 0.6519% (0.16 1.0 0.74 0.53) = 0.652% HB2 GLU- 75 - HE21 GLN 16 1.852% * 0.6114% (0.10 1.0 1.10 0.02) = 0.611% HB ILE 29 - HE22 GLN 16 1.852% * 0.5130% (0.22 1.0 0.42 2.62) = 0.513% HB3 GLU- 56 - HE21 GLN 16 1.852% * 0.4929% (0.08 1.0 1.08 0.53) = 0.493% HG3 PRO 31 - HE22 GLN 16 1.852% * 0.4637% (0.13 1.0 0.64 0.13) = 0.464% HB2 PRO 116 - HE21 GLN 16 1.852% * 0.4632% (0.12 1.0 0.70 0.02) = 0.463% HB3 PRO 35 - HE21 GLN 16 1.852% * 0.4612% (0.10 1.0 0.83 0.02) = 0.461% HB2 PRO 116 - HE22 GLN 16 1.852% * 0.3354% (0.23 1.0 0.26 0.02) = 0.335% HD3 LYS+ 63 - HE22 GLN 16 1.852% * 0.3028% (0.10 1.0 0.52 0.02) = 0.303% HD3 LYS+ 63 - HE21 GLN 16 1.852% * 0.2867% (0.05 1.0 0.96 0.02) = 0.287% HB3 GLU- 54 - HE22 GLN 16 1.852% * 0.2764% (0.06 1.0 0.86 1.19) = 0.276% HG3 PRO 31 - HE21 GLN 16 1.852% * 0.2607% (0.07 1.0 0.69 0.13) = 0.261% HB3 GLN 102 - HE22 GLN 16 1.852% * 0.1942% (0.06 1.0 0.54 0.11) = 0.194% HB VAL 122 - HE22 GLN 16 1.852% * 0.1553% (0.05 1.0 0.61 0.02) = 0.155% HB3 GLU- 54 - HE21 GLN 16 1.852% * 0.1448% (0.03 1.0 0.87 1.19) = 0.145% HB3 PRO 35 - HE22 GLN 16 1.852% * 0.1378% (0.19 1.0 0.13 0.02) = 0.138% HG3 PRO 116 - HE21 GLN 16 1.852% * 0.1299% (0.03 1.0 0.70 0.02) = 0.130% HB2 PRO 116 - HN LYS+ 55 1.852% * 0.1117% (0.99 1.0 0.02 0.02) = 0.112% HG2 PRO 112 - HN LYS+ 55 1.852% * 0.1088% (0.96 1.0 0.02 0.02) = 0.109% HB ILE 29 - HN LYS+ 55 1.852% * 0.1066% (0.94 1.0 0.02 0.02) = 0.107% HB3 MET 118 - HE22 GLN 16 1.852% * 0.1040% (0.04 1.0 0.52 0.71) = 0.104% HG2 PRO 112 - HE22 GLN 16 1.852% * 0.1003% (0.22 1.0 0.08 0.02) = 0.100% HB2 GLU- 75 - HN LYS+ 55 1.852% * 0.0942% (0.83 1.0 0.02 0.02) = 0.094% HB3 PRO 35 - HN LYS+ 55 1.852% * 0.0942% (0.83 1.0 0.02 0.02) = 0.094% HG3 PRO 116 - HE22 GLN 16 1.852% * 0.0941% (0.06 1.0 0.26 0.02) = 0.094% HB2 LEU 23 - HN LYS+ 55 1.852% * 0.0819% (0.72 1.0 0.02 0.02) = 0.082% HB3 MET 118 - HE21 GLN 16 1.852% * 0.0775% (0.02 1.0 0.76 0.71) = 0.078% HB3 GLU- 109 - HE22 GLN 16 1.852% * 0.0742% (0.04 1.0 0.33 0.02) = 0.074% HB VAL 13 - HE22 GLN 16 1.852% * 0.0737% (0.06 1.0 0.23 0.02) = 0.074% HG3 PRO 31 - HN LYS+ 55 1.852% * 0.0638% (0.56 1.0 0.02 0.02) = 0.064% HD3 LYS+ 63 - HN LYS+ 55 1.852% * 0.0505% (0.45 1.0 0.02 0.02) = 0.051% HB VAL 13 - HE21 GLN 16 1.852% * 0.0499% (0.03 1.0 0.30 0.02) = 0.050% HB3 GLN 102 - HN LYS+ 55 1.852% * 0.0313% (0.28 1.0 0.02 0.02) = 0.031% HG3 PRO 116 - HN LYS+ 55 1.852% * 0.0313% (0.28 1.0 0.02 0.02) = 0.031% HB3 GLN 102 - HE21 GLN 16 1.852% * 0.0283% (0.03 1.0 0.15 0.11) = 0.028% HB VAL 13 - HN LYS+ 55 1.852% * 0.0281% (0.25 1.0 0.02 0.02) = 0.028% HB VAL 122 - HN LYS+ 55 1.852% * 0.0223% (0.20 1.0 0.02 0.02) = 0.022% HB3 GLU- 109 - HN LYS+ 55 1.852% * 0.0197% (0.17 1.0 0.02 0.02) = 0.020% HB2 LEU 23 - HE22 GLN 16 1.852% * 0.0187% (0.17 1.0 0.02 13.83) = 0.019% HB3 MET 118 - HN LYS+ 55 1.852% * 0.0174% (0.15 1.0 0.02 0.02) = 0.017% HG2 PRO 112 - HE21 GLN 16 1.852% * 0.0128% (0.11 1.0 0.02 0.02) = 0.013% HB VAL 122 - HE21 GLN 16 1.852% * 0.0026% (0.02 1.0 0.02 0.02) = 0.003% HB3 GLU- 109 - HE21 GLN 16 1.852% * 0.0023% (0.02 1.0 0.02 0.02) = 0.002% Peak 416 (4.50, 7.81, 122.18 ppm): 24 chemical-shift based assignments, quality = 0.886, support = 2.86, residual support = 16.4: * O HA LYS+ 55 - HN LYS+ 55 4.167% * 89.8410% (0.98 10.0 3.00 12.06) = 89.841% kept HD3 PRO 52 - HN LYS+ 55 4.167% * 1.8436% (0.27 1.0 1.50 1.11) = 1.844% kept HA LYS+ 55 - HE22 GLN 16 4.167% * 1.5444% (0.22 1.0 1.50 2.71) = 1.544% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 1.1129% (0.06 1.0 3.97 258.54) = 1.113% kept HD3 PRO 52 - HE21 GLN 16 4.167% * 1.0247% (0.03 1.0 7.09 258.54) = 1.025% kept HB THR 46 - HE22 GLN 16 4.167% * 0.8210% (0.22 1.0 0.80 0.13) = 0.821% HA LYS+ 55 - HE21 GLN 16 4.167% * 0.5544% (0.11 1.0 1.05 2.71) = 0.554% HA VAL 73 - HE22 GLN 16 4.167% * 0.5084% (0.09 1.0 1.21 1.72) = 0.508% HA SER 77 - HE22 GLN 16 4.167% * 0.4180% (0.20 1.0 0.45 1.26) = 0.418% HB THR 46 - HE21 GLN 16 4.167% * 0.3439% (0.11 1.0 0.65 0.13) = 0.344% HA ASN 76 - HE22 GLN 16 4.167% * 0.3239% (0.14 1.0 0.51 0.02) = 0.324% HA SER 77 - HE21 GLN 16 4.167% * 0.3000% (0.11 1.0 0.62 1.26) = 0.300% HA VAL 73 - HE21 GLN 16 4.167% * 0.2716% (0.05 1.0 1.26 1.72) = 0.272% HA LYS+ 78 - HE21 GLN 16 4.167% * 0.2511% (0.03 1.0 1.67 0.37) = 0.251% HA CYS 123 - HE22 GLN 16 4.167% * 0.1615% (0.18 1.0 0.19 0.02) = 0.162% HA ASN 76 - HE21 GLN 16 4.167% * 0.1549% (0.07 1.0 0.47 0.02) = 0.155% HA LYS+ 78 - HE22 GLN 16 4.167% * 0.1530% (0.06 1.0 0.53 0.37) = 0.153% HB THR 46 - HN LYS+ 55 4.167% * 0.0898% (0.98 1.0 0.02 0.02) = 0.090% HA SER 77 - HN LYS+ 55 4.167% * 0.0822% (0.89 1.0 0.02 0.02) = 0.082% HA CYS 123 - HN LYS+ 55 4.167% * 0.0734% (0.80 1.0 0.02 0.02) = 0.073% HA ASN 76 - HN LYS+ 55 4.167% * 0.0556% (0.60 1.0 0.02 0.02) = 0.056% HA VAL 73 - HN LYS+ 55 4.167% * 0.0367% (0.40 1.0 0.02 0.02) = 0.037% HA LYS+ 78 - HN LYS+ 55 4.167% * 0.0255% (0.28 1.0 0.02 0.02) = 0.025% HA CYS 123 - HE21 GLN 16 4.167% * 0.0086% (0.09 1.0 0.02 0.02) = 0.009% Peak 417 (4.23, 7.81, 122.18 ppm): 57 chemical-shift based assignments, quality = 0.857, support = 2.03, residual support = 15.6: * O HA GLU- 54 - HN LYS+ 55 1.754% * 84.3700% (0.99 10.0 2.10 8.40) = 84.370% kept HD3 PRO 52 - HN LYS+ 55 1.754% * 2.7622% (0.43 1.0 1.50 1.11) = 2.762% kept HD3 PRO 52 - HE22 GLN 16 1.754% * 1.6674% (0.10 1.0 3.97 258.54) = 1.667% kept HA GLU- 56 - HN LYS+ 55 1.754% * 1.5920% (0.25 1.0 1.51 7.07) = 1.592% kept HD3 PRO 52 - HE21 GLN 16 1.754% * 1.5353% (0.05 1.0 7.09 258.54) = 1.535% kept HA SER 49 - HE21 GLN 16 1.754% * 1.0342% (0.12 1.0 2.08 4.29) = 1.034% kept HA GLU- 54 - HE22 GLN 16 1.754% * 0.8297% (0.23 1.0 0.86 1.19) = 0.830% HB3 SER 49 - HE21 GLN 16 1.754% * 0.6811% (0.09 1.0 1.88 4.29) = 0.681% HA ALA 42 - HE22 GLN 16 1.754% * 0.6080% (0.18 1.0 0.79 0.02) = 0.608% HA VAL 73 - HE22 GLN 16 1.754% * 0.4690% (0.09 1.0 1.21 1.72) = 0.469% HB3 HIS+ 14 - HE22 GLN 16 1.754% * 0.4555% (0.09 1.0 1.26 2.43) = 0.455% HA LYS+ 44 - HE22 GLN 16 1.754% * 0.4413% (0.04 1.0 2.85 6.79) = 0.441% HA GLU- 54 - HE21 GLN 16 1.754% * 0.4344% (0.12 1.0 0.87 1.19) = 0.434% HA LYS+ 110 - HE22 GLN 16 1.754% * 0.4206% (0.17 1.0 0.57 0.10) = 0.421% HA PRO 59 - HE21 GLN 16 1.754% * 0.3676% (0.08 1.0 1.14 0.75) = 0.368% HA SER 49 - HE22 GLN 16 1.754% * 0.3662% (0.23 1.0 0.38 4.29) = 0.366% HB3 SER 49 - HE22 GLN 16 1.754% * 0.2659% (0.17 1.0 0.38 4.29) = 0.266% HA VAL 73 - HE21 GLN 16 1.754% * 0.2505% (0.05 1.0 1.26 1.72) = 0.251% HA HIS+ 8 - HE21 GLN 16 1.754% * 0.1692% (0.11 1.0 0.35 0.02) = 0.169% HA LYS+ 44 - HE21 GLN 16 1.754% * 0.1327% (0.02 1.0 1.67 6.79) = 0.133% HA GLU- 109 - HE22 GLN 16 1.754% * 0.0981% (0.07 1.0 0.33 0.02) = 0.098% HA SER 49 - HN LYS+ 55 1.754% * 0.0846% (1.00 1.0 0.02 0.02) = 0.085% HA HIS+ 8 - HN LYS+ 55 1.754% * 0.0816% (0.96 1.0 0.02 0.02) = 0.082% HA ALA 42 - HN LYS+ 55 1.754% * 0.0677% (0.80 1.0 0.02 0.02) = 0.068% HA GLU- 56 - HE21 GLN 16 1.754% * 0.0667% (0.03 1.0 0.54 0.53) = 0.067% HA GLU- 18 - HE21 GLN 16 1.754% * 0.0653% (0.02 1.0 0.66 1.42) = 0.065% HA LYS+ 110 - HN LYS+ 55 1.754% * 0.0646% (0.76 1.0 0.02 0.02) = 0.065% HB3 SER 49 - HN LYS+ 55 1.754% * 0.0614% (0.72 1.0 0.02 0.02) = 0.061% HA GLU- 12 - HN LYS+ 55 1.754% * 0.0581% (0.68 1.0 0.02 0.02) = 0.058% HA PRO 59 - HN LYS+ 55 1.754% * 0.0547% (0.64 1.0 0.02 0.02) = 0.055% HA LYS+ 108 - HN LYS+ 55 1.754% * 0.0513% (0.60 1.0 0.02 0.02) = 0.051% HA ALA 11 - HN LYS+ 55 1.754% * 0.0412% (0.48 1.0 0.02 0.02) = 0.041% HA HIS+ 4 - HN LYS+ 55 1.754% * 0.0379% (0.45 1.0 0.02 0.02) = 0.038% HA VAL 73 - HN LYS+ 55 1.754% * 0.0338% (0.40 1.0 0.02 0.02) = 0.034% HA GLU- 12 - HE21 GLN 16 1.754% * 0.0326% (0.08 1.0 0.10 0.02) = 0.033% HB3 HIS+ 14 - HN LYS+ 55 1.754% * 0.0317% (0.37 1.0 0.02 0.02) = 0.032% HA2 GLY 114 - HN LYS+ 55 1.754% * 0.0288% (0.34 1.0 0.02 0.02) = 0.029% HA GLU- 109 - HN LYS+ 55 1.754% * 0.0261% (0.31 1.0 0.02 0.02) = 0.026% HA HIS+ 8 - HE22 GLN 16 1.754% * 0.0186% (0.22 1.0 0.02 0.02) = 0.019% HA GLU- 18 - HN LYS+ 55 1.754% * 0.0167% (0.20 1.0 0.02 0.02) = 0.017% HA LYS+ 44 - HN LYS+ 55 1.754% * 0.0135% (0.16 1.0 0.02 0.02) = 0.014% HA GLU- 12 - HE22 GLN 16 1.754% * 0.0133% (0.16 1.0 0.02 0.02) = 0.013% HA PRO 59 - HE22 GLN 16 1.754% * 0.0125% (0.15 1.0 0.02 0.75) = 0.013% HA LYS+ 108 - HE22 GLN 16 1.754% * 0.0117% (0.14 1.0 0.02 0.38) = 0.012% HA ALA 11 - HE22 GLN 16 1.754% * 0.0094% (0.11 1.0 0.02 0.02) = 0.009% HA HIS+ 4 - HE22 GLN 16 1.754% * 0.0087% (0.10 1.0 0.02 0.02) = 0.009% HA ALA 42 - HE21 GLN 16 1.754% * 0.0080% (0.09 1.0 0.02 0.02) = 0.008% HA LYS+ 110 - HE21 GLN 16 1.754% * 0.0076% (0.09 1.0 0.02 0.10) = 0.008% HA2 GLY 114 - HE22 GLN 16 1.754% * 0.0066% (0.08 1.0 0.02 0.02) = 0.007% HA LYS+ 108 - HE21 GLN 16 1.754% * 0.0060% (0.07 1.0 0.02 0.38) = 0.006% HA ALA 11 - HE21 GLN 16 1.754% * 0.0048% (0.06 1.0 0.02 0.02) = 0.005% HA GLU- 56 - HE22 GLN 16 1.754% * 0.0048% (0.06 1.0 0.02 0.53) = 0.005% HA HIS+ 4 - HE21 GLN 16 1.754% * 0.0045% (0.05 1.0 0.02 0.02) = 0.004% HA GLU- 18 - HE22 GLN 16 1.754% * 0.0038% (0.05 1.0 0.02 1.42) = 0.004% HB3 HIS+ 14 - HE21 GLN 16 1.754% * 0.0037% (0.04 1.0 0.02 2.43) = 0.004% HA2 GLY 114 - HE21 GLN 16 1.754% * 0.0034% (0.04 1.0 0.02 0.02) = 0.003% HA GLU- 109 - HE21 GLN 16 1.754% * 0.0031% (0.04 1.0 0.02 0.02) = 0.003% Peak 418 (2.19, 7.81, 122.18 ppm): 48 chemical-shift based assignments, quality = 0.2, support = 3.19, residual support = 42.5: O HG2 GLN 16 - HE22 GLN 16 2.083% * 30.3929% (0.19 10.0 3.45 35.12) = 30.393% kept O HG2 GLN 16 - HE21 GLN 16 2.083% * 15.6613% (0.10 10.0 3.37 35.12) = 15.661% kept O HG3 GLN 16 - HE22 GLN 16 2.083% * 14.9591% (0.09 10.0 4.19 35.12) = 14.959% kept * HG3 GLU- 54 - HN LYS+ 55 2.083% * 12.6803% (0.60 1.0 2.63 8.40) = 12.680% kept O HG3 GLN 16 - HE21 GLN 16 2.083% * 7.7083% (0.05 10.0 2.60 35.12) = 7.708% kept HD3 PRO 52 - HN LYS+ 55 2.083% * 5.7536% (0.48 1.0 1.50 1.11) = 5.754% kept HD3 PRO 52 - HE22 GLN 16 2.083% * 3.4732% (0.11 1.0 3.97 258.54) = 3.473% kept HD3 PRO 52 - HE21 GLN 16 2.083% * 3.1981% (0.06 1.0 7.09 258.54) = 3.198% kept HG3 GLU- 54 - HE22 GLN 16 2.083% * 0.7492% (0.14 1.0 0.68 1.19) = 0.749% HG2 GLN 102 - HE22 GLN 16 2.083% * 0.6382% (0.15 1.0 0.54 0.11) = 0.638% HB2 ASP- 82 - HE21 GLN 16 2.083% * 0.5698% (0.08 1.0 0.88 0.02) = 0.570% HB3 GLU- 75 - HE22 GLN 16 2.083% * 0.5623% (0.06 1.0 1.21 0.02) = 0.562% HA1 GLY 58 - HE22 GLN 16 2.083% * 0.5383% (0.07 1.0 0.95 1.21) = 0.538% HA1 GLY 58 - HE21 GLN 16 2.083% * 0.5134% (0.04 1.0 1.76 1.21) = 0.513% HB2 LYS+ 113 - HE22 GLN 16 2.083% * 0.3547% (0.17 1.0 0.26 0.02) = 0.355% HG3 GLU- 54 - HE21 GLN 16 2.083% * 0.3151% (0.07 1.0 0.55 1.19) = 0.315% HB2 GLU- 50 - HE21 GLN 16 2.083% * 0.2449% (0.02 1.0 1.69 1.55) = 0.245% HB3 GLU- 75 - HE21 GLN 16 2.083% * 0.2054% (0.03 1.0 0.86 0.02) = 0.205% HG2 MET 126 - HN LYS+ 55 2.083% * 0.1470% (0.92 1.0 0.02 0.02) = 0.147% HB3 PRO 104 - HN LYS+ 55 2.083% * 0.1381% (0.86 1.0 0.02 0.02) = 0.138% HG3 GLU- 109 - HE22 GLN 16 2.083% * 0.1332% (0.05 1.0 0.33 0.02) = 0.133% HG2 GLN 16 - HN LYS+ 55 2.083% * 0.1330% (0.83 1.0 0.02 2.71) = 0.133% HB2 LYS+ 113 - HN LYS+ 55 2.083% * 0.1217% (0.76 1.0 0.02 0.02) = 0.122% HB2 ASP- 82 - HN LYS+ 55 2.083% * 0.1094% (0.68 1.0 0.02 0.02) = 0.109% HG2 GLN 102 - HN LYS+ 55 2.083% * 0.1030% (0.64 1.0 0.02 0.02) = 0.103% HG3 GLU- 107 - HE22 GLN 16 2.083% * 0.0895% (0.03 1.0 0.36 0.25) = 0.089% HG3 GLN 16 - HN LYS+ 55 2.083% * 0.0655% (0.41 1.0 0.02 2.71) = 0.065% HA1 GLY 58 - HN LYS+ 55 2.083% * 0.0494% (0.31 1.0 0.02 0.02) = 0.049% HG3 MET 126 - HN LYS+ 55 2.083% * 0.0443% (0.28 1.0 0.02 0.02) = 0.044% HB3 GLU- 75 - HN LYS+ 55 2.083% * 0.0407% (0.25 1.0 0.02 0.02) = 0.041% HG3 GLU- 109 - HN LYS+ 55 2.083% * 0.0354% (0.22 1.0 0.02 0.02) = 0.035% HG2 PRO 104 - HN LYS+ 55 2.083% * 0.0354% (0.22 1.0 0.02 0.02) = 0.035% HG2 MET 126 - HE22 GLN 16 2.083% * 0.0336% (0.21 1.0 0.02 0.02) = 0.034% HB3 PRO 104 - HE22 GLN 16 2.083% * 0.0316% (0.20 1.0 0.02 0.02) = 0.032% HB2 ASP- 82 - HE22 GLN 16 2.083% * 0.0250% (0.16 1.0 0.02 0.02) = 0.025% HB2 GLU- 50 - HN LYS+ 55 2.083% * 0.0246% (0.15 1.0 0.02 0.02) = 0.025% HG3 GLU- 107 - HN LYS+ 55 2.083% * 0.0215% (0.13 1.0 0.02 0.02) = 0.022% HG2 MET 126 - HE21 GLN 16 2.083% * 0.0173% (0.11 1.0 0.02 0.02) = 0.017% HB3 PRO 104 - HE21 GLN 16 2.083% * 0.0163% (0.10 1.0 0.02 0.02) = 0.016% HB2 LYS+ 113 - HE21 GLN 16 2.083% * 0.0143% (0.09 1.0 0.02 0.02) = 0.014% HG2 GLN 102 - HE21 GLN 16 2.083% * 0.0121% (0.08 1.0 0.02 0.11) = 0.012% HG3 MET 126 - HE22 GLN 16 2.083% * 0.0101% (0.06 1.0 0.02 0.02) = 0.010% HG2 PRO 104 - HE22 GLN 16 2.083% * 0.0081% (0.05 1.0 0.02 0.02) = 0.008% HB2 GLU- 50 - HE22 GLN 16 2.083% * 0.0056% (0.04 1.0 0.02 1.55) = 0.006% HG3 MET 126 - HE21 GLN 16 2.083% * 0.0052% (0.03 1.0 0.02 0.02) = 0.005% HG3 GLU- 109 - HE21 GLN 16 2.083% * 0.0042% (0.03 1.0 0.02 0.02) = 0.004% HG2 PRO 104 - HE21 GLN 16 2.083% * 0.0042% (0.03 1.0 0.02 0.02) = 0.004% HG3 GLU- 107 - HE21 GLN 16 2.083% * 0.0025% (0.02 1.0 0.02 0.25) = 0.003% Peak 419 (1.28, 7.81, 122.18 ppm): 18 chemical-shift based assignments, quality = 0.663, support = 2.72, residual support = 11.3: * O HB2 LYS+ 55 - HN LYS+ 55 5.556% * 83.6408% (0.76 10.0 2.87 12.06) = 83.641% kept HG2 LYS+ 32 - HE22 GLN 16 5.556% * 3.0600% (0.16 1.0 3.56 10.54) = 3.060% kept HG LEU 74 - HE22 GLN 16 5.556% * 2.8737% (0.17 1.0 3.03 12.10) = 2.874% kept HB3 LEU 74 - HE22 GLN 16 5.556% * 1.9513% (0.23 1.0 1.57 12.10) = 1.951% kept HB2 LYS+ 55 - HE22 GLN 16 5.556% * 1.6042% (0.17 1.0 1.68 2.71) = 1.604% kept HG2 LYS+ 32 - HE21 GLN 16 5.556% * 1.2184% (0.08 1.0 2.75 10.54) = 1.218% kept HG2 LYS+ 32 - HN LYS+ 55 5.556% * 1.1838% (0.68 1.0 0.31 0.02) = 1.184% kept HG LEU 74 - HE21 GLN 16 5.556% * 1.1486% (0.09 1.0 2.35 12.10) = 1.149% kept HB2 LYS+ 81 - HE21 GLN 16 5.556% * 0.9393% (0.12 1.0 1.46 1.17) = 0.939% HB3 LEU 74 - HE21 GLN 16 5.556% * 0.7710% (0.12 1.0 1.21 12.10) = 0.771% QG2 THR 46 - HE22 GLN 16 5.556% * 0.5262% (0.12 1.0 0.80 0.13) = 0.526% HB2 LYS+ 55 - HE21 GLN 16 5.556% * 0.4787% (0.09 1.0 0.97 2.71) = 0.479% QG2 THR 46 - HE21 GLN 16 5.556% * 0.2204% (0.06 1.0 0.65 0.13) = 0.220% HB2 LYS+ 81 - HN LYS+ 55 5.556% * 0.1094% (1.00 1.0 0.02 0.02) = 0.109% HB3 LEU 74 - HN LYS+ 55 5.556% * 0.1085% (0.99 1.0 0.02 0.02) = 0.108% HG LEU 74 - HN LYS+ 55 5.556% * 0.0831% (0.76 1.0 0.02 0.02) = 0.083% QG2 THR 46 - HN LYS+ 55 5.556% * 0.0576% (0.52 1.0 0.02 0.02) = 0.058% HB2 LYS+ 81 - HE22 GLN 16 5.556% * 0.0250% (0.23 1.0 0.02 1.17) = 0.025% Peak 420 (1.60, 7.81, 122.18 ppm): 45 chemical-shift based assignments, quality = 0.261, support = 2.27, residual support = 22.6: HB3 LEU 17 - HE22 GLN 16 2.222% * 13.3637% (0.22 3.17 22.84) = 13.364% kept HD3 LYS+ 32 - HE22 GLN 16 2.222% * 13.3373% (0.23 3.02 10.54) = 13.337% kept HD3 LYS+ 32 - HN LYS+ 55 2.222% * 10.5842% (0.99 0.55 0.02) = 10.584% kept HB3 LEU 17 - HE21 GLN 16 2.222% * 8.0315% (0.11 3.70 22.84) = 8.031% kept HB3 LYS+ 32 - HE22 GLN 16 2.222% * 7.9334% (0.17 2.33 10.54) = 7.933% kept HD3 LYS+ 32 - HE21 GLN 16 2.222% * 6.0095% (0.12 2.64 10.54) = 6.010% kept HB3 LYS+ 32 - HE21 GLN 16 2.222% * 5.7221% (0.09 3.26 10.54) = 5.722% kept HB3 LYS+ 32 - HN LYS+ 55 2.222% * 5.1785% (0.76 0.35 0.02) = 5.178% kept HD3 PRO 52 - HN LYS+ 55 2.222% * 4.5258% (0.15 1.50 1.11) = 4.526% kept HD3 PRO 52 - HE22 GLN 16 2.222% * 2.7320% (0.04 3.97 258.54) = 2.732% kept HB2 LEU 67 - HE22 GLN 16 2.222% * 2.6111% (0.05 2.96 15.05) = 2.611% kept HD3 PRO 52 - HE21 GLN 16 2.222% * 2.5156% (0.02 7.09 258.54) = 2.516% kept HG3 LYS+ 78 - HE22 GLN 16 2.222% * 1.9993% (0.10 1.00 0.37) = 1.999% kept HG3 LYS+ 110 - HE22 GLN 16 2.222% * 1.8025% (0.19 0.48 0.10) = 1.803% kept HG2 LYS+ 110 - HE22 GLN 16 2.222% * 1.7326% (0.18 0.49 0.10) = 1.733% kept HB2 LEU 67 - HE21 GLN 16 2.222% * 1.3884% (0.02 3.05 15.05) = 1.388% kept HG3 LYS+ 78 - HE21 GLN 16 2.222% * 1.2921% (0.05 1.25 0.37) = 1.292% kept HB2 PRO 31 - HN LYS+ 55 2.222% * 1.1519% (0.34 0.17 0.02) = 1.152% kept HB ILE 100 - HE22 GLN 16 2.222% * 1.1498% (0.05 1.16 0.38) = 1.150% kept HB2 PRO 31 - HE22 GLN 16 2.222% * 0.9670% (0.08 0.64 0.13) = 0.967% HG LEU 23 - HE21 GLN 16 2.222% * 0.8196% (0.02 2.31 13.83) = 0.820% HG12 ILE 101 - HE22 GLN 16 2.222% * 0.6299% (0.05 0.71 0.46) = 0.630% HB ILE 19 - HE22 GLN 16 2.222% * 0.6189% (0.04 0.90 1.44) = 0.619% HB ILE 19 - HE21 GLN 16 2.222% * 0.5776% (0.02 1.63 1.44) = 0.578% HG3 LYS+ 60 - HE22 GLN 16 2.222% * 0.5373% (0.04 0.69 0.12) = 0.537% HG3 LYS+ 110 - HE21 GLN 16 2.222% * 0.4757% (0.10 0.25 0.10) = 0.476% HG2 LYS+ 110 - HE21 GLN 16 2.222% * 0.4537% (0.09 0.25 0.10) = 0.454% HB3 LEU 17 - HN LYS+ 55 2.222% * 0.3691% (0.94 0.02 0.02) = 0.369% HG3 LYS+ 110 - HN LYS+ 55 2.222% * 0.3259% (0.83 0.02 0.02) = 0.326% HG2 LYS+ 110 - HN LYS+ 55 2.222% * 0.3125% (0.80 0.02 0.02) = 0.312% HG3 LYS+ 78 - HN LYS+ 55 2.222% * 0.1749% (0.45 0.02 0.02) = 0.175% HB ILE 100 - HE21 GLN 16 2.222% * 0.1287% (0.03 0.25 0.38) = 0.129% HB ILE 100 - HN LYS+ 55 2.222% * 0.0869% (0.22 0.02 0.02) = 0.087% HG12 ILE 101 - HN LYS+ 55 2.222% * 0.0772% (0.20 0.02 0.02) = 0.077% HB2 LEU 67 - HN LYS+ 55 2.222% * 0.0772% (0.20 0.02 0.02) = 0.077% HG3 LYS+ 60 - HN LYS+ 55 2.222% * 0.0683% (0.17 0.02 0.02) = 0.068% HG LEU 23 - HN LYS+ 55 2.222% * 0.0602% (0.15 0.02 0.02) = 0.060% HB ILE 19 - HN LYS+ 55 2.222% * 0.0602% (0.15 0.02 1.14) = 0.060% HD2 LYS+ 120 - HN LYS+ 55 2.222% * 0.0528% (0.13 0.02 0.02) = 0.053% HB2 PRO 31 - HE21 GLN 16 2.222% * 0.0157% (0.04 0.02 0.13) = 0.016% HG LEU 23 - HE22 GLN 16 2.222% * 0.0138% (0.04 0.02 13.83) = 0.014% HD2 LYS+ 120 - HE22 GLN 16 2.222% * 0.0121% (0.03 0.02 0.15) = 0.012% HG12 ILE 101 - HE21 GLN 16 2.222% * 0.0091% (0.02 0.02 0.46) = 0.009% HG3 LYS+ 60 - HE21 GLN 16 2.222% * 0.0080% (0.02 0.02 0.12) = 0.008% HD2 LYS+ 120 - HE21 GLN 16 2.222% * 0.0062% (0.02 0.02 0.15) = 0.006% 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): 12 chemical-shift based assignments, quality = 0.171, support = 2.54, residual support = 85.7: HA LYS+ 44 - HE22 GLN 16 8.333% * 31.2351% (0.20 2.85 6.79) = 31.235% kept HD3 PRO 52 - HE22 GLN 16 8.333% * 31.1084% (0.14 3.97 258.54) = 31.108% kept HA LEU 74 - HE22 GLN 16 8.333% * 15.9218% (0.21 1.38 12.10) = 15.922% kept HA VAL 122 - HE22 GLN 16 8.333% * 7.2416% (0.22 0.61 0.02) = 7.242% kept HA ILE 48 - HE22 GLN 16 8.333% * 5.6447% (0.05 2.24 20.19) = 5.645% kept HB3 SER 77 - HE22 GLN 16 8.333% * 3.8219% (0.16 0.45 1.26) = 3.822% kept HB3 CYS 121 - HE22 GLN 16 8.333% * 2.3053% (0.22 0.19 0.02) = 2.305% kept HB2 SER 77 - HE22 GLN 16 8.333% * 1.8208% (0.07 0.45 1.26) = 1.821% kept HA1 GLY 114 - HE22 GLN 16 8.333% * 0.5478% (0.12 0.08 0.02) = 0.548% HB THR 96 - HE22 GLN 16 8.333% * 0.2214% (0.20 0.02 0.02) = 0.221% HA THR 96 - HE22 GLN 16 8.333% * 0.0986% (0.09 0.02 0.02) = 0.099% HA ALA 93 - HE22 GLN 16 8.333% * 0.0325% (0.03 0.02 0.02) = 0.032% Peak 424 (1.95, 8.07, 122.17 ppm): 13 chemical-shift based assignments, quality = 0.159, support = 1.51, residual support = 62.2: HD3 PRO 52 - HE22 GLN 16 7.692% * 23.7866% (0.07 3.97 258.54) = 23.787% kept HB3 LYS+ 55 - HE22 GLN 16 7.692% * 23.0488% (0.21 1.32 2.71) = 23.049% kept HG3 PRO 31 - HE22 GLN 16 7.692% * 11.5448% (0.21 0.64 0.13) = 11.545% kept HB2 GLU- 75 - HE22 GLN 16 7.692% * 10.7836% (0.17 0.73 0.02) = 10.784% kept HB VAL 122 - HE22 GLN 16 7.692% * 9.7882% (0.19 0.61 0.02) = 9.788% kept HB3 GLU- 109 - HE22 GLN 16 7.692% * 5.0892% (0.18 0.33 0.02) = 5.089% kept HG3 PRO 116 - HE22 GLN 16 7.692% * 4.6027% (0.21 0.26 0.02) = 4.603% kept HB VAL 13 - HE22 GLN 16 7.692% * 3.9219% (0.20 0.23 0.02) = 3.922% kept HB2 PRO 116 - HE22 GLN 16 7.692% * 2.5599% (0.11 0.26 0.02) = 2.560% kept HB ILE 29 - HE22 GLN 16 7.692% * 2.1681% (0.06 0.42 2.62) = 2.168% kept HG3 PRO 104 - HE22 GLN 16 7.692% * 1.3842% (0.07 0.22 0.02) = 1.384% kept HG2 PRO 112 - HE22 GLN 16 7.692% * 0.9064% (0.13 0.08 0.02) = 0.906% HB3 PRO 35 - HE22 GLN 16 7.692% * 0.4155% (0.04 0.13 0.02) = 0.415% Peak 425 (4.42, 8.07, 122.17 ppm): 9 chemical-shift based assignments, quality = 0.161, support = 1.83, residual support = 69.9: HA HIS+ 14 - HE22 GLN 16 11.111% * 27.9015% (0.20 1.42 2.43) = 27.902% kept HD3 PRO 52 - HE22 GLN 16 11.111% * 26.6318% (0.07 3.97 258.54) = 26.632% kept HA VAL 73 - HE22 GLN 16 11.111% * 22.6199% (0.19 1.21 1.72) = 22.620% kept HA LYS+ 66 - HE22 GLN 16 11.111% * 13.0723% (0.22 0.61 0.02) = 13.072% kept HA CYS 121 - HE22 GLN 16 11.111% * 4.1076% (0.22 0.19 0.02) = 4.108% kept HA LYS+ 111 - HE22 GLN 16 11.111% * 3.3900% (0.15 0.23 0.02) = 3.390% kept HA SER 88 - HE22 GLN 16 11.111% * 1.6185% (0.04 0.38 0.12) = 1.618% kept HA THR 24 - HE22 GLN 16 11.111% * 0.3825% (0.20 0.02 2.43) = 0.382% HB THR 24 - HE22 GLN 16 11.111% * 0.2759% (0.14 0.02 2.43) = 0.276% Peak 426 (1.57, 8.07, 122.17 ppm): 12 chemical-shift based assignments, quality = 0.179, support = 2.21, residual support = 30.4: HG LEU 17 - HE22 GLN 16 8.333% * 42.4724% (0.21 3.26 22.84) = 42.472% kept HB ILE 19 - HE22 GLN 16 8.333% * 11.5238% (0.21 0.90 1.44) = 11.524% kept HB3 LYS+ 32 - HE22 GLN 16 8.333% * 10.5409% (0.07 2.33 10.54) = 10.541% kept HD3 LYS+ 60 - HE22 GLN 16 8.333% * 9.1131% (0.22 0.69 0.12) = 9.113% kept HG3 LYS+ 60 - HE22 GLN 16 8.333% * 8.6398% (0.21 0.69 0.12) = 8.640% kept HD3 PRO 52 - HE22 GLN 16 8.333% * 7.5158% (0.03 3.97 258.54) = 7.516% kept HB2 PRO 31 - HE22 GLN 16 8.333% * 6.4494% (0.17 0.64 0.13) = 6.449% kept HB3 LEU 90 - HE22 GLN 16 8.333% * 3.1335% (0.17 0.29 0.02) = 3.133% kept HB3 LEU 9 - HE22 GLN 16 8.333% * 0.2126% (0.17 0.02 0.02) = 0.213% HG13 ILE 29 - HE22 GLN 16 8.333% * 0.1823% (0.15 0.02 2.62) = 0.182% QG2 THR 24 - HE22 GLN 16 8.333% * 0.1503% (0.12 0.02 2.43) = 0.150% HB3 LEU 23 - HE22 GLN 16 8.333% * 0.0662% (0.05 0.02 13.83) = 0.066% Peak 427 (2.35, 8.07, 122.17 ppm): 7 chemical-shift based assignments, quality = 0.134, support = 2.81, residual support = 167.9: HD3 PRO 52 - HE22 GLN 16 14.286% * 64.7461% (0.13 3.97 258.54) = 64.746% kept HA1 GLY 58 - HE22 GLN 16 14.286% * 15.9317% (0.13 0.95 1.21) = 15.932% kept HG2 GLU- 18 - HE22 GLN 16 14.286% * 11.0138% (0.13 0.67 1.42) = 11.014% kept HB2 CYS 121 - HE22 GLN 16 14.286% * 5.2024% (0.22 0.19 0.02) = 5.202% kept HB2 TYR 83 - HE22 GLN 16 14.286% * 2.1436% (0.07 0.23 5.82) = 2.144% kept HG3 GLU- 50 - HE22 GLN 16 14.286% * 0.5259% (0.21 0.02 1.55) = 0.526% HB2 HIS+ 3 - HE22 GLN 16 14.286% * 0.4364% (0.17 0.02 0.02) = 0.436% Peak 428 (8.08, 8.07, 122.17 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.10) kept Peak 429 (0.87, 8.07, 122.17 ppm): 14 chemical-shift based assignments, quality = 0.147, support = 1.53, residual support = 4.34: HG LEU 74 - HE22 GLN 16 7.143% * 19.1849% (0.10 3.03 12.10) = 19.185% kept QG2 VAL 47 - HE22 GLN 16 7.143% * 17.4447% (0.13 2.11 6.91) = 17.445% kept QD1 ILE 100 - HE22 GLN 16 7.143% * 13.9587% (0.20 1.09 0.38) = 13.959% kept QG2 ILE 100 - HE22 GLN 16 7.143% * 11.8634% (0.22 0.87 0.38) = 11.863% kept QG1 VAL 80 - HE22 GLN 16 7.143% * 7.8250% (0.06 2.06 8.35) = 7.825% kept QG1 VAL 40 - HE22 GLN 16 7.143% * 7.5639% (0.14 0.86 0.35) = 7.564% kept HB ILE 101 - HE22 GLN 16 7.143% * 7.0683% (0.16 0.71 0.46) = 7.068% kept QG2 VAL 122 - HE22 GLN 16 7.143% * 4.5186% (0.20 0.37 0.02) = 4.519% kept QD1 LEU 90 - HE22 GLN 16 7.143% * 3.9845% (0.22 0.29 0.02) = 3.984% kept QG1 VAL 122 - HE22 GLN 16 7.143% * 2.4156% (0.09 0.43 0.02) = 2.416% kept HG3 LYS+ 117 - HE22 GLN 16 7.143% * 1.7034% (0.12 0.22 0.10) = 1.703% kept HG2 LYS+ 117 - HE22 GLN 16 7.143% * 1.2370% (0.09 0.22 0.10) = 1.237% kept QG2 VAL 13 - HE22 GLN 16 7.143% * 1.0667% (0.07 0.23 0.02) = 1.067% kept QG2 VAL 125 - HE22 GLN 16 7.143% * 0.1654% (0.13 0.02 0.02) = 0.165% Peak 430 (1.16, 8.07, 122.17 ppm): 8 chemical-shift based assignments, quality = 0.171, support = 2.25, residual support = 9.25: HG LEU 74 - HE22 GLN 16 12.500% * 48.3952% (0.22 3.03 12.10) = 48.395% kept HB2 LEU 74 - HE22 GLN 16 12.500% * 15.6535% (0.16 1.33 12.10) = 15.653% kept HG3 PRO 59 - HE22 GLN 16 12.500% * 8.9357% (0.22 0.55 0.75) = 8.936% kept HG3 LYS+ 32 - HE22 GLN 16 12.500% * 8.5956% (0.03 3.44 10.54) = 8.596% kept HB ILE 68 - HE22 GLN 16 12.500% * 7.5737% (0.04 2.36 6.94) = 7.574% kept HB3 LYS+ 66 - HE22 GLN 16 12.500% * 6.8245% (0.15 0.61 0.02) = 6.824% kept QG2 THR 106 - HE22 GLN 16 12.500% * 2.1962% (0.18 0.16 0.02) = 2.196% kept HD3 LYS+ 111 - HE22 GLN 16 12.500% * 1.8257% (0.11 0.23 0.02) = 1.826% kept Peak 431 (7.31, 7.32, 122.31 ppm): 2 diagonal assignments: HN VAL 47 - HN VAL 47 (0.87) kept HE21 GLN 16 - HE21 GLN 16 (0.37) kept Reference assignment not found: HN ILE 48 - HN VAL 47 Peak 432 (0.10, 7.32, 122.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 433 (2.14, 7.32, 122.31 ppm): 20 chemical-shift based assignments, quality = 0.854, support = 3.18, residual support = 32.3: * O HB VAL 47 - HN VAL 47 5.000% * 82.4133% (0.98 10.0 3.20 22.18) = 82.413% kept HD3 PRO 52 - HE21 GLN 16 5.000% * 5.2677% (0.18 1.0 7.09 258.54) = 5.268% kept HB VAL 47 - HE21 GLN 16 5.000% * 3.5060% (0.39 1.0 2.14 6.91) = 3.506% kept HD3 PRO 52 - HN VAL 47 5.000% * 2.9904% (0.44 1.0 1.60 4.29) = 2.990% kept HB3 LYS+ 78 - HE21 GLN 16 5.000% * 2.3957% (0.34 1.0 1.66 0.37) = 2.396% kept HB3 GLU- 75 - HE21 GLN 16 5.000% * 1.0680% (0.30 1.0 0.86 0.02) = 1.068% kept HB2 ASP- 28 - HE21 GLN 16 5.000% * 0.8856% (0.39 1.0 0.54 0.02) = 0.886% HA1 GLY 58 - HE21 GLN 16 5.000% * 0.6927% (0.09 1.0 1.76 1.21) = 0.693% HG3 GLN 102 - HE21 GLN 16 5.000% * 0.2535% (0.39 1.0 0.15 0.11) = 0.253% HB3 LEU 43 - HE21 GLN 16 5.000% * 0.1431% (0.06 1.0 0.56 2.65) = 0.143% HG3 GLN 102 - HN VAL 47 5.000% * 0.0833% (0.99 1.0 0.02 0.02) = 0.083% HB2 ASP- 28 - HN VAL 47 5.000% * 0.0824% (0.98 1.0 0.02 0.02) = 0.082% HB3 LYS+ 78 - HN VAL 47 5.000% * 0.0729% (0.87 1.0 0.02 0.02) = 0.073% HB3 GLU- 75 - HN VAL 47 5.000% * 0.0627% (0.75 1.0 0.02 0.02) = 0.063% HG2 PRO 104 - HN VAL 47 5.000% * 0.0210% (0.25 1.0 0.02 0.02) = 0.021% HA1 GLY 58 - HN VAL 47 5.000% * 0.0198% (0.24 1.0 0.02 0.02) = 0.020% HG3 GLU- 56 - HN VAL 47 5.000% * 0.0147% (0.17 1.0 0.02 0.02) = 0.015% HB3 LEU 43 - HN VAL 47 5.000% * 0.0130% (0.15 1.0 0.02 0.02) = 0.013% HG2 PRO 104 - HE21 GLN 16 5.000% * 0.0083% (0.10 1.0 0.02 0.02) = 0.008% HG3 GLU- 56 - HE21 GLN 16 5.000% * 0.0058% (0.07 1.0 0.02 0.53) = 0.006% Peak 434 (4.50, 7.32, 122.31 ppm): 16 chemical-shift based assignments, quality = 0.528, support = 2.31, residual support = 43.6: * HB THR 46 - HN VAL 47 6.250% * 38.2498% (0.99 1.77 1.03) = 38.250% kept HD3 PRO 52 - HE21 GLN 16 6.250% * 16.3853% (0.11 7.09 258.54) = 16.385% kept HD3 PRO 52 - HN VAL 47 6.250% * 9.3018% (0.27 1.60 4.29) = 9.302% kept HA LYS+ 55 - HE21 GLN 16 6.250% * 8.9821% (0.39 1.05 2.71) = 8.982% kept HB THR 46 - HE21 GLN 16 6.250% * 5.5720% (0.39 0.65 0.13) = 5.572% kept HA SER 77 - HE21 GLN 16 6.250% * 4.6488% (0.34 0.62 1.26) = 4.649% kept HA LYS+ 78 - HE21 GLN 16 6.250% * 4.4653% (0.12 1.67 0.37) = 4.465% kept HA VAL 73 - HE21 GLN 16 6.250% * 4.2927% (0.16 1.26 1.72) = 4.293% kept HA VAL 73 - HN VAL 47 6.250% * 4.1304% (0.39 0.48 0.02) = 4.130% kept HA ASN 76 - HE21 GLN 16 6.250% * 2.3159% (0.22 0.47 0.02) = 2.316% kept HA LYS+ 55 - HN VAL 47 6.250% * 0.4318% (0.99 0.02 0.02) = 0.432% HA SER 77 - HN VAL 47 6.250% * 0.3779% (0.87 0.02 0.02) = 0.378% HA CYS 123 - HN VAL 47 6.250% * 0.3330% (0.76 0.02 0.02) = 0.333% HA ASN 76 - HN VAL 47 6.250% * 0.2467% (0.57 0.02 0.02) = 0.247% HA LYS+ 78 - HN VAL 47 6.250% * 0.1345% (0.31 0.02 0.02) = 0.134% HA CYS 123 - HE21 GLN 16 6.250% * 0.1322% (0.30 0.02 0.02) = 0.132% Peak 435 (7.78, 7.32, 122.31 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.13) kept Reference assignment not found: HN THR 46 - HN VAL 47 Peak 436 (0.89, 7.32, 122.31 ppm): 32 chemical-shift based assignments, quality = 0.538, support = 2.65, residual support = 13.5: * QG2 VAL 47 - HN VAL 47 3.125% * 25.5907% (0.87 3.55 22.18) = 25.591% kept QG1 VAL 47 - HN VAL 47 3.125% * 19.2237% (0.73 3.19 22.18) = 19.224% kept QG1 VAL 80 - HE21 GLN 16 3.125% * 9.4680% (0.40 2.88 8.35) = 9.468% kept QG2 VAL 47 - HE21 GLN 16 3.125% * 8.1053% (0.34 2.84 6.91) = 8.105% kept QG1 VAL 47 - HE21 GLN 16 3.125% * 6.5887% (0.29 2.75 6.91) = 6.589% kept QD1 LEU 67 - HE21 GLN 16 3.125% * 6.5753% (0.26 3.08 15.05) = 6.575% kept HG LEU 74 - HE21 GLN 16 3.125% * 4.0939% (0.21 2.35 12.10) = 4.094% kept HG13 ILE 68 - HE21 GLN 16 3.125% * 3.1476% (0.22 1.69 6.94) = 3.148% kept HG LEU 74 - HN VAL 47 3.125% * 3.0529% (0.53 0.70 0.12) = 3.053% kept HG2 LYS+ 78 - HE21 GLN 16 3.125% * 2.6318% (0.22 1.41 0.37) = 2.632% kept QD1 LEU 67 - HN VAL 47 3.125% * 2.6248% (0.65 0.49 0.48) = 2.625% kept QG1 VAL 122 - HE21 GLN 16 3.125% * 1.4914% (0.39 0.46 0.02) = 1.491% kept HG13 ILE 68 - HN VAL 47 3.125% * 1.1555% (0.57 0.25 0.02) = 1.156% kept QG2 VAL 87 - HE21 GLN 16 3.125% * 1.1261% (0.24 0.56 0.02) = 1.126% kept QD1 ILE 100 - HE21 GLN 16 3.125% * 1.0662% (0.27 0.48 0.38) = 1.066% kept QG1 VAL 40 - HE21 GLN 16 3.125% * 1.0237% (0.33 0.37 0.35) = 1.024% kept QG2 VAL 105 - HE21 GLN 16 3.125% * 0.6224% (0.30 0.25 0.02) = 0.622% QG2 VAL 122 - HE21 GLN 16 3.125% * 0.4471% (0.22 0.24 0.02) = 0.447% QD1 LEU 90 - HE21 GLN 16 3.125% * 0.4328% (0.10 0.53 0.02) = 0.433% QG2 ILE 100 - HE21 GLN 16 3.125% * 0.2473% (0.11 0.27 0.38) = 0.247% QG1 VAL 80 - HN VAL 47 3.125% * 0.1657% (1.00 0.02 0.02) = 0.166% QG1 VAL 122 - HN VAL 47 3.125% * 0.1628% (0.98 0.02 0.02) = 0.163% QG2 VAL 125 - HN VAL 47 3.125% * 0.1440% (0.87 0.02 0.02) = 0.144% QG1 VAL 40 - HN VAL 47 3.125% * 0.1387% (0.83 0.02 0.02) = 0.139% QG2 VAL 105 - HN VAL 47 3.125% * 0.1269% (0.76 0.02 0.02) = 0.127% QD1 ILE 100 - HN VAL 47 3.125% * 0.1131% (0.68 0.02 0.02) = 0.113% QG2 VAL 87 - HN VAL 47 3.125% * 0.1007% (0.61 0.02 0.02) = 0.101% QG2 VAL 122 - HN VAL 47 3.125% * 0.0940% (0.57 0.02 0.02) = 0.094% HG2 LYS+ 78 - HN VAL 47 3.125% * 0.0940% (0.57 0.02 0.02) = 0.094% QG2 VAL 125 - HE21 GLN 16 3.125% * 0.0572% (0.34 0.02 0.02) = 0.057% QG2 ILE 100 - HN VAL 47 3.125% * 0.0462% (0.28 0.02 0.02) = 0.046% QD1 LEU 90 - HN VAL 47 3.125% * 0.0414% (0.25 0.02 0.02) = 0.041% Peak 437 (1.29, 7.32, 122.31 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 1.43, residual support = 3.52: * QG2 THR 46 - HN VAL 47 7.143% * 29.5862% (0.94 1.71 1.03) = 29.586% kept HG LEU 74 - HE21 GLN 16 7.143% * 12.3936% (0.29 2.35 12.10) = 12.394% kept HG LEU 74 - HN VAL 47 7.143% * 9.2420% (0.73 0.70 0.12) = 9.242% kept QB ALA 103 - HN VAL 47 7.143% * 8.4218% (0.41 1.12 0.32) = 8.422% kept HB2 LYS+ 81 - HE21 GLN 16 7.143% * 7.6918% (0.29 1.46 1.17) = 7.692% kept HB2 LYS+ 55 - HE21 GLN 16 7.143% * 7.0473% (0.40 0.97 2.71) = 7.047% kept HB3 LEU 74 - HE21 GLN 16 7.143% * 7.0242% (0.32 1.21 12.10) = 7.024% kept HB3 LEU 74 - HN VAL 47 7.143% * 6.5523% (0.80 0.45 0.12) = 6.552% kept HG2 LYS+ 32 - HE21 GLN 16 7.143% * 4.9876% (0.10 2.75 10.54) = 4.988% kept QG2 THR 46 - HE21 GLN 16 7.143% * 4.4696% (0.37 0.65 0.13) = 4.470% kept QB ALA 103 - HE21 GLN 16 7.143% * 1.8611% (0.16 0.62 0.36) = 1.861% kept HB2 LYS+ 55 - HN VAL 47 7.143% * 0.3654% (1.00 0.02 0.02) = 0.365% HB2 LYS+ 81 - HN VAL 47 7.143% * 0.2659% (0.73 0.02 0.02) = 0.266% HG2 LYS+ 32 - HN VAL 47 7.143% * 0.0913% (0.25 0.02 0.02) = 0.091% Peak 438 (3.08, 7.32, 122.31 ppm): 12 chemical-shift based assignments, quality = 0.521, support = 3.43, residual support = 59.7: O HA VAL 47 - HN VAL 47 8.333% * 65.0886% (0.53 10.0 2.97 22.18) = 65.089% kept HD3 PRO 52 - HE21 GLN 16 8.333% * 17.2648% (0.39 1.0 7.09 258.54) = 17.265% kept HD3 PRO 52 - HN VAL 47 8.333% * 9.8011% (0.99 1.0 1.60 4.29) = 9.801% kept HA VAL 47 - HE21 GLN 16 8.333% * 2.7690% (0.21 1.0 2.14 6.91) = 2.769% kept HB2 LYS+ 78 - HE21 GLN 16 8.333% * 2.2001% (0.29 1.0 1.23 0.37) = 2.200% kept HA1 GLY 58 - HE21 GLN 16 8.333% * 1.5160% (0.14 1.0 1.76 1.21) = 1.516% kept HB3 ASP- 25 - HE21 GLN 16 8.333% * 0.7713% (0.27 1.0 0.46 0.02) = 0.771% HB3 HIS+ 8 - HE21 GLN 16 8.333% * 0.3245% (0.15 1.0 0.35 0.02) = 0.325% HB2 LYS+ 78 - HN VAL 47 8.333% * 0.0898% (0.73 1.0 0.02 0.02) = 0.090% HB3 ASP- 25 - HN VAL 47 8.333% * 0.0850% (0.69 1.0 0.02 0.02) = 0.085% HB3 HIS+ 8 - HN VAL 47 8.333% * 0.0464% (0.37 1.0 0.02 0.02) = 0.046% HA1 GLY 58 - HN VAL 47 8.333% * 0.0433% (0.35 1.0 0.02 0.02) = 0.043% Peak 439 (8.48, 8.48, 122.22 ppm): 1 diagonal assignment: HN LYS+ 113 - HN LYS+ 113 (0.33) kept Peak 440 (4.37, 8.48, 122.22 ppm): 16 chemical-shift based assignments, quality = 0.314, support = 0.773, residual support = 0.996: HD3 PRO 52 - HN LYS+ 113 6.250% * 37.0627% (0.19 1.44 2.45) = 37.063% kept HA TRP 51 - HN LYS+ 113 6.250% * 27.6193% (0.31 0.65 0.27) = 27.619% kept HA VAL 73 - HN LYS+ 113 6.250% * 17.7489% (0.55 0.24 0.02) = 17.749% kept HA VAL 94 - HN LYS+ 113 6.250% * 4.3515% (0.08 0.38 0.17) = 4.351% kept HB3 HIS+ 4 - HN LYS+ 113 6.250% * 1.4887% (0.55 0.02 0.02) = 1.489% kept HA2 GLY 26 - HN LYS+ 113 6.250% * 1.4399% (0.53 0.02 0.02) = 1.440% kept HA THR 38 - HN LYS+ 113 6.250% * 1.4399% (0.53 0.02 0.02) = 1.440% kept HA LYS+ 117 - HN LYS+ 113 6.250% * 1.3381% (0.49 0.02 0.02) = 1.338% kept HA LYS+ 60 - HN LYS+ 113 6.250% * 1.3381% (0.49 0.02 0.02) = 1.338% kept HA ALA 37 - HN LYS+ 113 6.250% * 1.2463% (0.46 0.02 0.02) = 1.246% kept HA MET 1 - HN LYS+ 113 6.250% * 1.1947% (0.44 0.02 0.02) = 1.195% kept HA ASN 57 - HN LYS+ 113 6.250% * 1.1947% (0.44 0.02 0.02) = 1.195% kept HA1 GLY 26 - HN LYS+ 113 6.250% * 1.0249% (0.38 0.02 0.02) = 1.025% kept HA HIS+ 3 - HN LYS+ 113 6.250% * 0.8447% (0.31 0.02 0.02) = 0.845% HA SER 88 - HN LYS+ 113 6.250% * 0.3720% (0.14 0.02 0.02) = 0.372% HB THR 61 - HN LYS+ 113 6.250% * 0.2953% (0.11 0.02 0.02) = 0.295% Peak 441 (4.78, 8.48, 122.22 ppm): 5 chemical-shift based assignments, quality = 0.513, support = 2.2, residual support = 9.82: O HA LYS+ 113 - HN LYS+ 113 20.000% * 98.6080% (0.52 10.0 2.22 9.94) = 98.608% kept HD3 PRO 52 - HN LYS+ 113 20.000% * 1.0860% (0.08 1.0 1.44 2.45) = 1.086% kept HA PRO 116 - HN LYS+ 113 20.000% * 0.1040% (0.55 1.0 0.02 0.02) = 0.104% HA ASN 15 - HN LYS+ 113 20.000% * 0.1033% (0.54 1.0 0.02 0.02) = 0.103% HA ASP- 115 - HN LYS+ 113 20.000% * 0.0986% (0.52 1.0 0.02 0.02) = 0.099% Peak 442 (1.76, 8.48, 122.22 ppm): 11 chemical-shift based assignments, quality = 0.338, support = 0.676, residual support = 0.911: HB VAL 94 - HN LYS+ 113 9.091% * 38.3679% (0.52 0.38 0.17) = 38.368% kept HD3 PRO 52 - HN LYS+ 113 9.091% * 34.2883% (0.12 1.44 2.45) = 34.288% kept HB3 ARG+ 53 - HN LYS+ 113 9.091% * 16.1106% (0.40 0.21 0.02) = 16.111% kept HB2 ARG+ 84 - HN LYS+ 113 9.091% * 2.1033% (0.54 0.02 0.02) = 2.103% kept HB2 HIS+ 7 - HN LYS+ 113 9.091% * 2.0709% (0.53 0.02 0.02) = 2.071% kept HD2 LYS+ 110 - HN LYS+ 113 9.091% * 1.9115% (0.08 0.12 0.02) = 1.911% kept HB3 GLU- 50 - HN LYS+ 113 9.091% * 1.8730% (0.10 0.10 0.02) = 1.873% kept HG2 LYS+ 108 - HN LYS+ 113 9.091% * 1.6399% (0.42 0.02 0.02) = 1.640% kept HB3 PRO 116 - HN LYS+ 113 9.091% * 0.6623% (0.17 0.02 0.02) = 0.662% HG2 PRO 31 - HN LYS+ 113 9.091% * 0.5966% (0.15 0.02 0.02) = 0.597% HB3 LYS+ 63 - HN LYS+ 113 9.091% * 0.3758% (0.10 0.02 0.02) = 0.376% Peak 443 (7.95, 7.96, 122.12 ppm): 2 diagonal assignments: * HN LYS+ 72 - HN LYS+ 72 (0.90) kept HE22 GLN 16 - HE22 GLN 16 (0.45) kept Peak 444 (1.85, 7.96, 122.12 ppm): 20 chemical-shift based assignments, quality = 0.947, support = 3.15, residual support = 27.6: O HB3 LYS+ 72 - HN LYS+ 72 5.000% * 94.0015% (1.00 10.0 3.22 23.05) = 94.001% kept HD3 PRO 52 - HE22 GLN 16 5.000% * 2.2653% (0.12 1.0 3.97 258.54) = 2.265% kept HB VAL 73 - HN LYS+ 72 5.000% * 1.3824% (0.17 1.0 1.68 5.60) = 1.382% kept HB3 PRO 59 - HE22 GLN 16 5.000% * 1.1273% (0.29 1.0 0.82 0.75) = 1.127% kept HD3 PRO 52 - HN LYS+ 72 5.000% * 0.6625% (0.27 1.0 0.53 0.02) = 0.663% HB2 PRO 104 - HN LYS+ 72 5.000% * 0.0938% (1.00 1.0 0.02 0.02) = 0.094% HB2 LYS+ 66 - HN LYS+ 72 5.000% * 0.0753% (0.80 1.0 0.02 0.02) = 0.075% HB3 PRO 59 - HN LYS+ 72 5.000% * 0.0608% (0.65 1.0 0.02 0.02) = 0.061% HG3 PRO 112 - HN LYS+ 72 5.000% * 0.0608% (0.65 1.0 0.02 0.02) = 0.061% HB3 LYS+ 72 - HE22 GLN 16 5.000% * 0.0427% (0.45 1.0 0.02 0.02) = 0.043% HB2 PRO 104 - HE22 GLN 16 5.000% * 0.0426% (0.45 1.0 0.02 0.02) = 0.043% HB2 PRO 59 - HN LYS+ 72 5.000% * 0.0421% (0.45 1.0 0.02 0.02) = 0.042% HB2 LYS+ 66 - HE22 GLN 16 5.000% * 0.0342% (0.36 1.0 0.02 0.02) = 0.034% HG3 PRO 112 - HE22 GLN 16 5.000% * 0.0276% (0.29 1.0 0.02 0.02) = 0.028% HB3 ARG+ 84 - HN LYS+ 72 5.000% * 0.0209% (0.22 1.0 0.02 0.02) = 0.021% HB2 PRO 59 - HE22 GLN 16 5.000% * 0.0192% (0.20 1.0 0.02 0.75) = 0.019% HG3 LYS+ 120 - HN LYS+ 72 5.000% * 0.0165% (0.17 1.0 0.02 0.02) = 0.016% HB3 ARG+ 84 - HE22 GLN 16 5.000% * 0.0095% (0.10 1.0 0.02 0.02) = 0.010% HG3 LYS+ 120 - HE22 GLN 16 5.000% * 0.0075% (0.08 1.0 0.02 0.15) = 0.007% HB VAL 73 - HE22 GLN 16 5.000% * 0.0075% (0.08 1.0 0.02 1.72) = 0.007% Peak 445 (0.67, 7.96, 122.12 ppm): 8 chemical-shift based assignments, quality = 0.597, support = 1.52, residual support = 1.46: QG1 VAL 62 - HN LYS+ 72 12.500% * 30.3150% (0.96 1.51 0.54) = 30.315% kept HG12 ILE 19 - HN LYS+ 72 12.500% * 20.7293% (0.53 1.89 0.60) = 20.729% kept QG2 VAL 94 - HN LYS+ 72 12.500% * 15.4301% (0.49 1.52 1.73) = 15.430% kept QD1 ILE 19 - HN LYS+ 72 12.500% * 13.4234% (0.41 1.57 0.60) = 13.423% kept QG1 VAL 62 - HE22 GLN 16 12.500% * 9.9754% (0.44 1.09 6.77) = 9.975% kept HG12 ILE 19 - HE22 GLN 16 12.500% * 5.7230% (0.24 1.15 1.44) = 5.723% kept QD1 ILE 19 - HE22 GLN 16 12.500% * 4.3116% (0.19 1.11 1.44) = 4.312% kept QG2 VAL 94 - HE22 GLN 16 12.500% * 0.0921% (0.22 0.02 0.02) = 0.092% Peak 446 (1.49, 7.96, 122.12 ppm): 14 chemical-shift based assignments, quality = 0.468, support = 3.2, residual support = 26.2: * O HB2 LYS+ 72 - HN LYS+ 72 7.143% * 60.1868% (0.45 10.0 3.44 23.05) = 60.187% kept QB ALA 70 - HN LYS+ 72 7.143% * 12.0334% (0.96 1.0 1.86 0.72) = 12.033% kept HG3 LYS+ 72 - HN LYS+ 72 7.143% * 10.8988% (0.34 1.0 4.76 23.05) = 10.899% kept HB3 LEU 67 - HE22 GLN 16 7.143% * 5.2568% (0.20 1.0 3.84 15.05) = 5.257% kept QB ALA 70 - HE22 GLN 16 7.143% * 4.7664% (0.44 1.0 1.62 0.99) = 4.766% kept HG3 PRO 52 - HE22 GLN 16 7.143% * 3.3422% (0.35 1.0 1.43 258.54) = 3.342% kept HG LEU 74 - HE22 GLN 16 7.143% * 2.1252% (0.10 1.0 3.03 12.10) = 2.125% kept HD3 LYS+ 108 - HE22 GLN 16 7.143% * 0.4492% (0.17 1.0 0.39 0.38) = 0.449% HB3 LEU 67 - HN LYS+ 72 7.143% * 0.2846% (0.45 1.0 0.09 0.02) = 0.285% HB2 LYS+ 72 - HE22 GLN 16 7.143% * 0.2686% (0.20 1.0 0.20 0.02) = 0.269% HG3 LYS+ 72 - HE22 GLN 16 7.143% * 0.2043% (0.15 1.0 0.20 0.02) = 0.204% HG3 PRO 52 - HN LYS+ 72 7.143% * 0.1026% (0.76 1.0 0.02 0.02) = 0.103% HD3 LYS+ 108 - HN LYS+ 72 7.143% * 0.0504% (0.37 1.0 0.02 0.02) = 0.050% HG LEU 74 - HN LYS+ 72 7.143% * 0.0309% (0.23 1.0 0.02 0.02) = 0.031% Peak 447 (8.79, 7.96, 122.12 ppm): 8 chemical-shift based assignments, quality = 0.531, support = 1.89, residual support = 3.83: T HN SER 69 - HE22 GLN 16 12.500% * 63.7931% (0.39 10.00 2.56 5.60) = 63.793% kept T HN SER 69 - HN LYS+ 72 12.500% * 27.0193% (0.87 10.00 0.38 0.02) = 27.019% kept HN THR 95 - HN LYS+ 72 12.500% * 6.7795% (0.65 1.00 1.30 0.21) = 6.780% kept HN LYS+ 32 - HE22 GLN 16 12.500% * 2.2519% (0.10 1.00 2.75 10.54) = 2.252% kept HN ASN 57 - HN LYS+ 72 12.500% * 0.0499% (0.31 1.00 0.02 0.02) = 0.050% HN THR 95 - HE22 GLN 16 12.500% * 0.0476% (0.29 1.00 0.02 0.02) = 0.048% HN LYS+ 32 - HN LYS+ 72 12.500% * 0.0360% (0.22 1.00 0.02 0.02) = 0.036% HN ASN 57 - HE22 GLN 16 12.500% * 0.0227% (0.14 1.00 0.02 0.02) = 0.023% Peak 448 (4.57, 7.96, 122.12 ppm): 12 chemical-shift based assignments, quality = 0.953, support = 2.99, residual support = 27.6: * O HA LYS+ 72 - HN LYS+ 72 8.333% * 94.8389% (1.00 10.0 2.99 23.05) = 94.839% kept HA LEU 17 - HE22 GLN 16 8.333% * 2.2977% (0.14 1.0 3.45 22.84) = 2.298% kept HD3 PRO 52 - HE22 GLN 16 8.333% * 2.0021% (0.11 1.0 3.97 258.54) = 2.002% kept HD3 PRO 52 - HN LYS+ 72 8.333% * 0.5855% (0.23 1.0 0.53 0.02) = 0.586% HA LEU 9 - HN LYS+ 72 8.333% * 0.0614% (0.65 1.0 0.02 0.02) = 0.061% HA ASP- 25 - HN LYS+ 72 8.333% * 0.0462% (0.49 1.0 0.02 0.02) = 0.046% HA LYS+ 72 - HE22 GLN 16 8.333% * 0.0431% (0.45 1.0 0.02 0.02) = 0.043% HA THR 79 - HN LYS+ 72 8.333% * 0.0324% (0.34 1.0 0.02 0.02) = 0.032% HA LEU 17 - HN LYS+ 72 8.333% * 0.0293% (0.31 1.0 0.02 0.02) = 0.029% HA LEU 9 - HE22 GLN 16 8.333% * 0.0279% (0.29 1.0 0.02 0.02) = 0.028% HA ASP- 25 - HE22 GLN 16 8.333% * 0.0210% (0.22 1.0 0.02 0.02) = 0.021% HA THR 79 - HE22 GLN 16 8.333% * 0.0147% (0.15 1.0 0.02 1.55) = 0.015% Peak 449 (3.45, 7.96, 122.12 ppm): 20 chemical-shift based assignments, quality = 0.569, support = 2.87, residual support = 31.6: O HA1 GLY 71 - HN LYS+ 72 5.000% * 67.8340% (0.65 10.0 3.17 10.91) = 67.834% kept HD3 PRO 52 - HE22 GLN 16 5.000% * 8.9301% (0.43 1.0 3.97 258.54) = 8.930% kept HA VAL 80 - HE22 GLN 16 5.000% * 6.6102% (0.45 1.0 2.80 8.35) = 6.610% kept HA VAL 62 - HE22 GLN 16 5.000% * 3.5275% (0.35 1.0 1.94 6.77) = 3.528% kept HD3 PRO 52 - HN LYS+ 72 5.000% * 2.6117% (0.94 1.0 0.53 0.02) = 2.612% kept HA VAL 62 - HN LYS+ 72 5.000% * 1.7994% (0.76 1.0 0.45 0.54) = 1.799% kept HB2 SER 69 - HE22 GLN 16 5.000% * 1.6326% (0.17 1.0 1.83 5.60) = 1.633% kept HB THR 79 - HE22 GLN 16 5.000% * 1.4631% (0.19 1.0 1.49 1.55) = 1.463% kept HB2 SER 69 - HN LYS+ 72 5.000% * 1.3080% (0.37 1.0 0.66 0.02) = 1.308% kept HA ILE 48 - HE22 GLN 16 5.000% * 1.2104% (0.10 1.0 2.24 20.19) = 1.210% kept HD3 PRO 31 - HE22 GLN 16 5.000% * 0.9189% (0.28 1.0 0.64 0.13) = 0.919% HA1 GLY 71 - HE22 GLN 16 5.000% * 0.7852% (0.29 1.0 0.51 0.02) = 0.785% HB3 PRO 31 - HE22 GLN 16 5.000% * 0.6228% (0.19 1.0 0.64 0.13) = 0.623% HA THR 39 - HE22 GLN 16 5.000% * 0.4450% (0.10 1.0 0.84 3.08) = 0.445% HA VAL 80 - HN LYS+ 72 5.000% * 0.1039% (0.99 1.0 0.02 0.02) = 0.104% HD3 PRO 31 - HN LYS+ 72 5.000% * 0.0636% (0.61 1.0 0.02 0.02) = 0.064% HB THR 79 - HN LYS+ 72 5.000% * 0.0431% (0.41 1.0 0.02 0.02) = 0.043% HB3 PRO 31 - HN LYS+ 72 5.000% * 0.0431% (0.41 1.0 0.02 0.02) = 0.043% HA ILE 48 - HN LYS+ 72 5.000% * 0.0238% (0.23 1.0 0.02 0.02) = 0.024% HA THR 39 - HN LYS+ 72 5.000% * 0.0233% (0.22 1.0 0.02 0.02) = 0.023% Peak 450 (4.12, 7.96, 122.12 ppm): 20 chemical-shift based assignments, quality = 0.524, support = 2.85, residual support = 23.3: O HA2 GLY 71 - HN LYS+ 72 5.000% * 75.0787% (0.61 10.0 3.10 10.91) = 75.079% kept HD3 PRO 52 - HE22 GLN 16 5.000% * 5.7147% (0.23 1.0 3.97 258.54) = 5.715% kept HA LYS+ 44 - HE22 GLN 16 5.000% * 4.5475% (0.26 1.0 2.85 6.79) = 4.548% kept HA ARG+ 53 - HE22 GLN 16 5.000% * 3.3509% (0.45 1.0 1.20 0.15) = 3.351% kept HA ALA 70 - HN LYS+ 72 5.000% * 2.6981% (0.17 1.0 2.49 0.72) = 2.698% kept HD2 PRO 59 - HE22 GLN 16 5.000% * 2.6682% (0.36 1.0 1.18 0.75) = 2.668% kept HA THR 46 - HE22 GLN 16 5.000% * 1.7191% (0.35 1.0 0.80 0.13) = 1.719% kept HD3 PRO 52 - HN LYS+ 72 5.000% * 1.6714% (0.51 1.0 0.53 0.02) = 1.671% kept HA ALA 70 - HE22 GLN 16 5.000% * 0.7943% (0.08 1.0 1.61 0.99) = 0.794% HA2 GLY 71 - HE22 GLN 16 5.000% * 0.7283% (0.28 1.0 0.43 0.02) = 0.728% HB2 SER 88 - HE22 GLN 16 5.000% * 0.3379% (0.17 1.0 0.32 0.12) = 0.338% HA ARG+ 53 - HN LYS+ 72 5.000% * 0.1227% (0.99 1.0 0.02 0.02) = 0.123% HB THR 106 - HN LYS+ 72 5.000% * 0.1171% (0.94 1.0 0.02 0.02) = 0.117% HD2 PRO 59 - HN LYS+ 72 5.000% * 0.0991% (0.80 1.0 0.02 0.02) = 0.099% HA THR 46 - HN LYS+ 72 5.000% * 0.0946% (0.76 1.0 0.02 0.02) = 0.095% HA LYS+ 44 - HN LYS+ 72 5.000% * 0.0701% (0.57 1.0 0.02 0.02) = 0.070% HA VAL 105 - HN LYS+ 72 5.000% * 0.0603% (0.49 1.0 0.02 0.02) = 0.060% HB THR 106 - HE22 GLN 16 5.000% * 0.0532% (0.43 1.0 0.02 0.02) = 0.053% HB2 SER 88 - HN LYS+ 72 5.000% * 0.0465% (0.37 1.0 0.02 0.02) = 0.046% HA VAL 105 - HE22 GLN 16 5.000% * 0.0274% (0.22 1.0 0.02 0.02) = 0.027% Peak 451 (4.38, 8.39, 122.01 ppm): 13 chemical-shift based assignments, quality = 0.117, support = 0.343, residual support = 0.0864: HA SER 88 - HN GLU- 109 7.692% * 33.0498% (0.12 0.52 0.11) = 33.050% kept HA TRP 51 - HN GLU- 109 7.692% * 23.6875% (0.14 0.30 0.12) = 23.688% kept HA VAL 73 - HN GLU- 109 7.692% * 20.5040% (0.14 0.26 0.02) = 20.504% kept HD3 PRO 52 - HN GLU- 109 7.692% * 10.5179% (0.05 0.39 0.16) = 10.518% kept HA THR 38 - HN GLU- 109 7.692% * 5.0719% (0.11 0.08 0.02) = 5.072% kept HA ASN 57 - HN GLU- 109 7.692% * 1.5014% (0.14 0.02 0.02) = 1.501% kept HA ALA 37 - HN GLU- 109 7.692% * 1.4652% (0.13 0.02 0.02) = 1.465% kept HA LYS+ 60 - HN GLU- 109 7.692% * 1.3768% (0.12 0.02 0.02) = 1.377% kept HB3 HIS+ 4 - HN GLU- 109 7.692% * 0.8986% (0.08 0.02 0.02) = 0.899% HA2 GLY 26 - HN GLU- 109 7.692% * 0.7116% (0.06 0.02 0.02) = 0.712% HA LYS+ 117 - HN GLU- 109 7.692% * 0.5414% (0.05 0.02 0.02) = 0.541% HA MET 1 - HN GLU- 109 7.692% * 0.3958% (0.04 0.02 0.02) = 0.396% HA1 GLY 26 - HN GLU- 109 7.692% * 0.2780% (0.03 0.02 0.02) = 0.278% Not enough support, support cutoff is 0.35 Peak unassigned. Peak 452 (1.81, 8.39, 122.01 ppm): 20 chemical-shift based assignments, quality = 0.138, support = 2.36, residual support = 11.0: * O HB2 GLU- 109 - HN GLU- 109 5.000% * 93.3111% (0.14 10.0 2.44 11.57) = 93.311% kept HB3 LYS+ 108 - HN GLU- 109 5.000% * 4.1679% (0.08 1.0 1.58 3.08) = 4.168% kept HD2 LYS+ 110 - HN GLU- 109 5.000% * 1.3177% (0.05 1.0 0.75 4.52) = 1.318% kept HD3 PRO 52 - HN GLU- 109 5.000% * 0.4535% (0.04 1.0 0.39 0.16) = 0.453% HD3 LYS+ 72 - HN GLU- 109 5.000% * 0.0915% (0.14 1.0 0.02 0.02) = 0.091% HD3 LYS+ 117 - HN GLU- 109 5.000% * 0.0809% (0.12 1.0 0.02 0.02) = 0.081% HB VAL 73 - HN GLU- 109 5.000% * 0.0713% (0.11 1.0 0.02 0.02) = 0.071% HB3 LYS+ 44 - HN GLU- 109 5.000% * 0.0678% (0.10 1.0 0.02 0.02) = 0.068% HB3 LYS+ 111 - HN GLU- 109 5.000% * 0.0678% (0.10 1.0 0.02 0.02) = 0.068% HB3 LYS+ 117 - HN GLU- 109 5.000% * 0.0566% (0.09 1.0 0.02 0.02) = 0.057% HB2 LYS+ 117 - HN GLU- 109 5.000% * 0.0491% (0.08 1.0 0.02 0.02) = 0.049% HB3 LYS+ 113 - HN GLU- 109 5.000% * 0.0491% (0.08 1.0 0.02 0.02) = 0.049% HB3 HIS+ 7 - HN GLU- 109 5.000% * 0.0454% (0.07 1.0 0.02 0.02) = 0.045% HB2 PRO 59 - HN GLU- 109 5.000% * 0.0384% (0.06 1.0 0.02 0.02) = 0.038% HB3 LYS+ 63 - HN GLU- 109 5.000% * 0.0318% (0.05 1.0 0.02 0.02) = 0.032% HB3 PRO 59 - HN GLU- 109 5.000% * 0.0233% (0.04 1.0 0.02 0.02) = 0.023% HG3 PRO 112 - HN GLU- 109 5.000% * 0.0233% (0.04 1.0 0.02 0.02) = 0.023% HG2 PRO 31 - HN GLU- 109 5.000% * 0.0208% (0.03 1.0 0.02 0.02) = 0.021% HB3 PRO 116 - HN GLU- 109 5.000% * 0.0185% (0.03 1.0 0.02 0.02) = 0.018% HB2 LYS+ 66 - HN GLU- 109 5.000% * 0.0144% (0.02 1.0 0.02 0.02) = 0.014% 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 = 0.999, support = 3.66, residual support = 17.9: * O HA LEU 67 - HN ILE 68 100.000% *100.0000% (1.00 10.0 3.66 17.92) = 100.000% kept Peak 455 (0.90, 8.87, 121.88 ppm): 17 chemical-shift based assignments, quality = 0.802, support = 3.8, residual support = 18.6: * HG13 ILE 68 - HN ILE 68 5.882% * 47.0445% (0.90 5.41 26.86) = 47.044% kept QD1 LEU 67 - HN ILE 68 5.882% * 28.2353% (0.94 3.08 17.92) = 28.235% kept HG LEU 74 - HN ILE 68 5.882% * 11.6970% (0.55 2.17 4.53) = 11.697% kept HD3 LYS+ 120 - HN ILE 68 5.882% * 5.0635% (0.34 1.53 5.54) = 5.063% kept QD1 ILE 100 - HN ILE 68 5.882% * 4.5435% (0.56 0.84 0.97) = 4.544% kept QG2 VAL 99 - HN ILE 68 5.882% * 1.9590% (0.31 0.65 0.32) = 1.959% kept QG2 VAL 105 - HN ILE 68 5.882% * 0.1922% (0.99 0.02 0.02) = 0.192% QG1 VAL 47 - HN ILE 68 5.882% * 0.1901% (0.98 0.02 0.02) = 0.190% QG2 VAL 87 - HN ILE 68 5.882% * 0.1790% (0.92 0.02 0.02) = 0.179% HG2 LYS+ 78 - HN ILE 68 5.882% * 0.1739% (0.90 0.02 0.02) = 0.174% QG1 VAL 80 - HN ILE 68 5.882% * 0.1682% (0.87 0.02 0.02) = 0.168% QG1 VAL 122 - HN ILE 68 5.882% * 0.1408% (0.73 0.02 0.02) = 0.141% QG2 VAL 47 - HN ILE 68 5.882% * 0.1020% (0.53 0.02 0.02) = 0.102% QG2 VAL 125 - HN ILE 68 5.882% * 0.1020% (0.53 0.02 0.02) = 0.102% QG1 VAL 40 - HN ILE 68 5.882% * 0.0944% (0.49 0.02 0.02) = 0.094% QG2 VAL 73 - HN ILE 68 5.882% * 0.0662% (0.34 0.02 0.64) = 0.066% QG2 VAL 122 - HN ILE 68 5.882% * 0.0484% (0.25 0.02 0.02) = 0.048% Peak 456 (0.70, 8.87, 121.88 ppm): 11 chemical-shift based assignments, quality = 0.795, support = 1.79, residual support = 9.21: * HG LEU 67 - HN ILE 68 9.091% * 47.2566% (1.00 2.47 17.92) = 47.257% kept QD1 ILE 19 - HN ILE 68 9.091% * 19.2303% (0.73 1.38 0.90) = 19.230% kept HG12 ILE 19 - HN ILE 68 9.091% * 14.8213% (0.61 1.28 0.90) = 14.821% kept HG2 LYS+ 120 - HN ILE 68 9.091% * 7.7694% (0.22 1.82 5.54) = 7.769% kept QG2 ILE 101 - HN ILE 68 9.091% * 4.9926% (0.83 0.31 0.02) = 4.993% kept QG2 ILE 48 - HN ILE 68 9.091% * 3.3189% (0.73 0.24 0.02) = 3.319% kept QG2 VAL 94 - HN ILE 68 9.091% * 1.6740% (0.65 0.14 0.02) = 1.674% kept HB2 LEU 9 - HN ILE 68 9.091% * 0.3818% (1.00 0.02 0.02) = 0.382% HG2 PRO 59 - HN ILE 68 9.091% * 0.3818% (1.00 0.02 0.02) = 0.382% QG2 VAL 40 - HN ILE 68 9.091% * 0.1064% (0.28 0.02 0.02) = 0.106% QG1 VAL 62 - HN ILE 68 9.091% * 0.0670% (0.17 0.02 0.02) = 0.067% Peak 457 (1.63, 8.87, 121.88 ppm): 13 chemical-shift based assignments, quality = 0.896, support = 2.53, residual support = 14.8: * HB2 LEU 67 - HN ILE 68 7.692% * 54.2365% (1.00 3.58 17.92) = 54.236% kept HD2 LYS+ 120 - HN ILE 68 7.692% * 17.9036% (0.98 1.21 5.54) = 17.904% kept HB ILE 100 - HN ILE 68 7.692% * 11.2655% (1.00 0.75 0.97) = 11.265% kept HD3 PRO 52 - HN ILE 68 7.692% * 7.9864% (0.16 3.21 49.85) = 7.986% kept HG12 ILE 101 - HN ILE 68 7.692% * 4.7287% (1.00 0.31 0.02) = 4.729% kept HB3 MET 97 - HN ILE 68 7.692% * 2.7380% (0.25 0.73 0.02) = 2.738% kept HG LEU 23 - HN ILE 68 7.692% * 0.3000% (0.99 0.02 0.02) = 0.300% HG3 LYS+ 78 - HN ILE 68 7.692% * 0.2626% (0.87 0.02 0.02) = 0.263% HG2 LYS+ 110 - HN ILE 68 7.692% * 0.1593% (0.53 0.02 0.02) = 0.159% HG3 LYS+ 110 - HN ILE 68 7.692% * 0.1473% (0.49 0.02 0.02) = 0.147% HB3 LEU 17 - HN ILE 68 7.692% * 0.1033% (0.34 0.02 0.02) = 0.103% HB3 ARG+ 22 - HN ILE 68 7.692% * 0.0934% (0.31 0.02 1.02) = 0.093% HD3 LYS+ 32 - HN ILE 68 7.692% * 0.0755% (0.25 0.02 0.02) = 0.075% Peak 458 (1.38, 8.87, 121.88 ppm): 12 chemical-shift based assignments, quality = 0.798, support = 1.79, residual support = 3.26: HB2 LYS+ 120 - HN ILE 68 8.333% * 42.5972% (0.96 2.48 5.54) = 42.597% kept HG LEU 74 - HN ILE 68 8.333% * 18.1671% (0.47 2.17 4.53) = 18.167% kept HB2 LYS+ 20 - HN ILE 68 8.333% * 16.3408% (0.98 0.94 0.10) = 16.341% kept HB3 LYS+ 20 - HN ILE 68 8.333% * 9.0163% (0.76 0.66 0.10) = 9.016% kept HD3 LYS+ 20 - HN ILE 68 8.333% * 8.5285% (0.76 0.63 0.10) = 8.529% kept HG13 ILE 19 - HN ILE 68 8.333% * 4.5655% (0.17 1.47 0.90) = 4.565% kept QG2 THR 39 - HN ILE 68 8.333% * 0.3361% (0.94 0.02 0.02) = 0.336% QB ALA 91 - HN ILE 68 8.333% * 0.1212% (0.34 0.02 0.02) = 0.121% QB ALA 42 - HN ILE 68 8.333% * 0.0988% (0.28 0.02 0.02) = 0.099% QB ALA 37 - HN ILE 68 8.333% * 0.0791% (0.22 0.02 0.02) = 0.079% QG2 THR 38 - HN ILE 68 8.333% * 0.0791% (0.22 0.02 0.02) = 0.079% HG3 ARG+ 22 - HN ILE 68 8.333% * 0.0703% (0.20 0.02 1.02) = 0.070% Peak 459 (1.19, 8.87, 121.88 ppm): 7 chemical-shift based assignments, quality = 0.971, support = 3.62, residual support = 23.5: * O HB ILE 68 - HN ILE 68 14.286% * 85.7381% (1.00 10.0 3.95 26.86) = 85.738% kept HG LEU 74 - HN ILE 68 14.286% * 8.9257% (0.96 1.0 2.17 4.53) = 8.926% kept HB3 LYS+ 66 - HN ILE 68 14.286% * 3.0709% (0.65 1.0 1.11 0.02) = 3.071% kept HB2 LEU 74 - HN ILE 68 14.286% * 1.5313% (0.61 1.0 0.59 4.53) = 1.531% kept HD2 LYS+ 111 - HN ILE 68 14.286% * 0.6753% (0.22 1.0 0.71 0.02) = 0.675% QG2 THR 106 - HN ILE 68 14.286% * 0.0417% (0.49 1.0 0.02 0.02) = 0.042% HG3 PRO 59 - HN ILE 68 14.286% * 0.0170% (0.20 1.0 0.02 0.02) = 0.017% Peak 460 (9.46, 8.87, 121.88 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 0.912, residual support = 1.55: T HN HIS+ 98 - HN ILE 68 50.000% * 98.3227% (0.98 10.00 0.91 1.52) = 98.323% kept HN ALA 70 - HN ILE 68 50.000% * 1.6773% (0.15 1.00 0.99 3.42) = 1.677% 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): 12 chemical-shift based assignments, quality = 0.58, support = 1.19, residual support = 0.692: HD2 PRO 116 - HN ASP- 115 8.333% * 52.0894% (0.52 1.82 1.31) = 52.089% kept HD3 PRO 52 - HN ASP- 115 8.333% * 25.0841% (0.66 0.68 0.02) = 25.084% kept HA LYS+ 44 - HN ASP- 115 8.333% * 16.5891% (0.78 0.38 0.02) = 16.589% kept HD2 PRO 86 - HN ASP- 115 8.333% * 2.6554% (0.59 0.08 0.02) = 2.655% kept HB2 SER 77 - HN ASP- 115 8.333% * 0.8708% (0.78 0.02 0.02) = 0.871% HA THR 96 - HN ASP- 115 8.333% * 0.7897% (0.71 0.02 0.02) = 0.790% HA VAL 125 - HN ASP- 115 8.333% * 0.4876% (0.44 0.02 0.02) = 0.488% HB3 SER 77 - HN ASP- 115 8.333% * 0.4232% (0.38 0.02 0.02) = 0.423% HA ILE 48 - HN ASP- 115 8.333% * 0.3359% (0.30 0.02 0.02) = 0.336% HB THR 96 - HN ASP- 115 8.333% * 0.2421% (0.22 0.02 0.02) = 0.242% HB2 SER 85 - HN ASP- 115 8.333% * 0.2421% (0.22 0.02 0.02) = 0.242% HA LEU 74 - HN ASP- 115 8.333% * 0.1905% (0.17 0.02 0.02) = 0.190% Peak 465 (4.78, 8.26, 122.13 ppm): 8 chemical-shift based assignments, quality = 0.963, support = 2.01, residual support = 8.05: * O HA ASP- 115 - HN ASP- 115 12.500% * 90.7182% (0.98 10.0 2.06 8.76) = 90.718% kept HA PRO 116 - HN ASP- 115 12.500% * 7.8235% (0.95 1.0 1.79 1.31) = 7.824% kept HA LYS+ 113 - HN ASP- 115 12.500% * 0.8614% (0.78 1.0 0.24 0.02) = 0.861% HD3 PRO 52 - HN ASP- 115 12.500% * 0.4539% (0.14 1.0 0.68 0.02) = 0.454% HA ASN 15 - HN ASP- 115 12.500% * 0.0889% (0.96 1.0 0.02 0.31) = 0.089% HA VAL 40 - HN ASP- 115 12.500% * 0.0202% (0.22 1.0 0.02 0.02) = 0.020% HA HIS+ 5 - HN ASP- 115 12.500% * 0.0180% (0.19 1.0 0.02 0.02) = 0.018% HA MET 118 - HN ASP- 115 12.500% * 0.0159% (0.17 1.0 0.02 0.02) = 0.016% Peak 466 (2.72, 8.26, 122.13 ppm): 7 chemical-shift based assignments, quality = 0.604, support = 1.61, residual support = 8.24: O HB3 ASP- 115 - HN ASP- 115 14.286% * 94.0571% (0.59 10.0 1.68 8.76) = 94.057% kept HD3 PRO 52 - HN ASP- 115 14.286% * 5.3668% (0.84 1.0 0.68 0.02) = 5.367% kept HA1 GLY 58 - HN ASP- 115 14.286% * 0.1795% (0.95 1.0 0.02 0.02) = 0.179% HB3 HIS+ 6 - HN ASP- 115 14.286% * 0.1748% (0.93 1.0 0.02 0.02) = 0.175% HE3 LYS+ 120 - HN ASP- 115 14.286% * 0.1046% (0.55 1.0 0.02 0.02) = 0.105% HB3 PHE 21 - HN ASP- 115 14.286% * 0.0760% (0.40 1.0 0.02 0.02) = 0.076% HE3 LYS+ 20 - HN ASP- 115 14.286% * 0.0412% (0.22 1.0 0.02 0.10) = 0.041% Peak 467 (4.78, 8.48, 121.74 ppm): 6 chemical-shift based assignments, quality = 0.475, support = 0.954, residual support = 1.33: HA PRO 116 - HN HIS+ 4 16.667% * 56.7258% (0.54 1.04 0.83) = 56.726% kept HA ASP- 115 - HN HIS+ 4 16.667% * 27.9857% (0.52 0.53 0.47) = 27.986% kept HD3 PRO 52 - HN HIS+ 4 16.667% * 13.0473% (0.08 1.64 5.56) = 13.047% kept HA ASN 15 - HN HIS+ 4 16.667% * 1.0875% (0.54 0.02 0.02) = 1.088% kept HA LYS+ 113 - HN HIS+ 4 16.667% * 1.0062% (0.50 0.02 0.02) = 1.006% kept HA VAL 40 - HN HIS+ 4 16.667% * 0.1475% (0.07 0.02 0.02) = 0.148% Peak 468 (0.94, 8.48, 121.74 ppm): 11 chemical-shift based assignments, quality = 0.49, support = 0.318, residual support = 0.367: QD1 LEU 17 - HN HIS+ 4 9.091% * 44.4724% (0.50 0.45 0.80) = 44.472% kept HG12 ILE 29 - HN HIS+ 4 9.091% * 33.0039% (0.53 0.32 0.02) = 33.004% kept HG12 ILE 68 - HN HIS+ 4 9.091% * 7.8514% (0.50 0.08 0.02) = 7.851% kept HD3 LYS+ 120 - HN HIS+ 4 9.091% * 3.6399% (0.22 0.08 0.02) = 3.640% kept QG2 VAL 62 - HN HIS+ 4 9.091% * 2.0458% (0.52 0.02 0.02) = 2.046% kept QG1 VAL 105 - HN HIS+ 4 9.091% * 2.0053% (0.51 0.02 0.02) = 2.005% kept QG2 ILE 29 - HN HIS+ 4 9.091% * 1.9568% (0.50 0.02 0.02) = 1.957% kept HG3 LYS+ 63 - HN HIS+ 4 9.091% * 1.7706% (0.45 0.02 0.02) = 1.771% kept HG LEU 74 - HN HIS+ 4 9.091% * 1.4320% (0.37 0.02 0.02) = 1.432% kept QG2 VAL 99 - HN HIS+ 4 9.091% * 0.9504% (0.24 0.02 0.02) = 0.950% QG2 VAL 73 - HN HIS+ 4 9.091% * 0.8715% (0.22 0.02 0.02) = 0.871% Not enough support, support cutoff is 0.35 Peak unassigned. Peak 469 (8.24, 8.26, 121.80 ppm): 2 diagonal assignments: HN ASP- 115 - HN ASP- 115 (0.17) kept HN VAL 94 - HN VAL 94 (0.01) kept Peak 470 (4.79, 8.26, 121.80 ppm): 12 chemical-shift based assignments, quality = 0.148, support = 1.97, residual support = 7.67: O HA ASP- 115 - HN ASP- 115 8.333% * 86.0735% (0.15 10.0 2.06 8.76) = 86.074% kept HA PRO 116 - HN ASP- 115 8.333% * 9.6915% (0.18 1.0 1.79 1.31) = 9.691% kept HA LYS+ 113 - HN ASP- 115 8.333% * 1.5919% (0.23 1.0 0.24 0.02) = 1.592% kept HA LYS+ 113 - HN VAL 94 8.333% * 1.3060% (0.05 1.0 0.95 0.17) = 1.306% kept HD3 PRO 52 - HN ASP- 115 8.333% * 0.6848% (0.03 1.0 0.68 0.02) = 0.685% HD3 PRO 52 - HN VAL 94 8.333% * 0.4180% (0.01 1.0 2.03 20.40) = 0.418% HA ASN 15 - HN ASP- 115 8.333% * 0.1030% (0.18 1.0 0.02 0.31) = 0.103% HA GLU- 107 - HN ASP- 115 8.333% * 0.0583% (0.10 1.0 0.02 0.02) = 0.058% HA PRO 116 - HN VAL 94 8.333% * 0.0222% (0.04 1.0 0.02 0.02) = 0.022% HA ASN 15 - HN VAL 94 8.333% * 0.0211% (0.04 1.0 0.02 0.02) = 0.021% HA ASP- 115 - HN VAL 94 8.333% * 0.0176% (0.03 1.0 0.02 0.11) = 0.018% HA GLU- 107 - HN VAL 94 8.333% * 0.0119% (0.02 1.0 0.02 0.02) = 0.012% Peak 471 (2.84, 8.51, 121.79 ppm): 5 chemical-shift based assignments, quality = 0.894, support = 1.55, residual support = 4.3: * HB3 HIS+ 3 - HN HIS+ 4 20.000% * 47.6632% (0.95 1.77 4.27) = 47.663% kept HD3 PRO 52 - HN HIS+ 4 20.000% * 40.6740% (0.87 1.64 5.56) = 40.674% kept HA1 GLY 58 - HN HIS+ 4 20.000% * 7.9716% (0.77 0.36 0.02) = 7.972% kept HB3 ASN 119 - HN HIS+ 4 20.000% * 3.5843% (0.73 0.17 0.02) = 3.584% kept HE3 LYS+ 111 - HN HIS+ 4 20.000% * 0.1068% (0.19 0.02 0.02) = 0.107% Peak 472 (4.36, 8.51, 121.79 ppm): 15 chemical-shift based assignments, quality = 0.826, support = 1.84, residual support = 3.45: * O HA HIS+ 3 - HN HIS+ 4 6.667% * 59.1625% (0.85 10.0 2.19 4.27) = 59.163% kept O HB3 HIS+ 4 - HN HIS+ 4 6.667% * 38.3860% (0.82 10.0 1.34 2.11) = 38.386% kept HD3 PRO 52 - HN HIS+ 4 6.667% * 1.9085% (0.33 1.0 1.64 5.56) = 1.908% kept HA MET 1 - HN HIS+ 4 6.667% * 0.0658% (0.95 1.0 0.02 0.02) = 0.066% HA VAL 73 - HN HIS+ 4 6.667% * 0.0657% (0.95 1.0 0.02 0.02) = 0.066% HA LYS+ 117 - HN HIS+ 4 6.667% * 0.0654% (0.94 1.0 0.02 0.02) = 0.065% HA1 GLY 26 - HN HIS+ 4 6.667% * 0.0637% (0.92 1.0 0.02 0.02) = 0.064% HA2 GLY 26 - HN HIS+ 4 6.667% * 0.0624% (0.90 1.0 0.02 0.02) = 0.062% HA THR 38 - HN HIS+ 4 6.667% * 0.0453% (0.65 1.0 0.02 0.02) = 0.045% HA LYS+ 60 - HN HIS+ 4 6.667% * 0.0373% (0.54 1.0 0.02 0.02) = 0.037% HB THR 61 - HN HIS+ 4 6.667% * 0.0321% (0.46 1.0 0.02 0.02) = 0.032% HA ALA 37 - HN HIS+ 4 6.667% * 0.0321% (0.46 1.0 0.02 0.02) = 0.032% HA ASN 57 - HN HIS+ 4 6.667% * 0.0296% (0.43 1.0 0.02 0.02) = 0.030% HA VAL 94 - HN HIS+ 4 6.667% * 0.0271% (0.39 1.0 0.02 0.02) = 0.027% HA TRP 51 - HN HIS+ 4 6.667% * 0.0164% (0.24 1.0 0.02 0.02) = 0.016% Peak 473 (4.47, 8.51, 121.79 ppm): 11 chemical-shift based assignments, quality = 0.471, support = 0.929, residual support = 2.44: HD3 PRO 52 - HN HIS+ 4 9.091% * 43.2370% (0.27 1.64 5.56) = 43.237% kept HA GLU- 50 - HN HIS+ 4 9.091% * 25.0858% (0.76 0.34 0.02) = 25.086% kept HA ASN 76 - HN HIS+ 4 9.091% * 20.0689% (0.32 0.64 0.14) = 20.069% kept HA LYS+ 32 - HN HIS+ 4 9.091% * 1.8251% (0.95 0.02 0.02) = 1.825% kept HA ALA 103 - HN HIS+ 4 9.091% * 1.8211% (0.95 0.02 0.02) = 1.821% kept HA PRO 86 - HN HIS+ 4 9.091% * 1.8090% (0.94 0.02 0.02) = 1.809% kept HA ILE 100 - HN HIS+ 4 9.091% * 1.7614% (0.92 0.02 0.02) = 1.761% kept HA ILE 101 - HN HIS+ 4 9.091% * 1.7265% (0.90 0.02 0.02) = 1.726% kept HA VAL 99 - HN HIS+ 4 9.091% * 1.1807% (0.61 0.02 0.02) = 1.181% kept HA VAL 73 - HN HIS+ 4 9.091% * 1.1235% (0.58 0.02 0.02) = 1.124% kept HA CYS 123 - HN HIS+ 4 9.091% * 0.3612% (0.19 0.02 0.02) = 0.361% Peak 474 (2.34, 8.51, 121.79 ppm): 8 chemical-shift based assignments, quality = 0.791, support = 1.37, residual support = 3.36: * HB2 HIS+ 3 - HN HIS+ 4 12.500% * 45.6096% (0.95 1.76 4.27) = 45.610% kept HD3 PRO 52 - HN HIS+ 4 12.500% * 25.2229% (0.56 1.64 5.56) = 25.223% kept HG3 GLU- 50 - HN HIS+ 4 12.500% * 16.6083% (0.88 0.69 0.02) = 16.608% kept HA1 GLY 58 - HN HIS+ 4 12.500% * 5.5802% (0.56 0.36 0.02) = 5.580% kept HB2 CYS 121 - HN HIS+ 4 12.500% * 3.2699% (0.69 0.17 0.02) = 3.270% kept HG2 GLU- 18 - HN HIS+ 4 12.500% * 1.9392% (0.24 0.30 0.02) = 1.939% kept HB2 TYR 83 - HN HIS+ 4 12.500% * 1.6674% (0.69 0.09 0.02) = 1.667% kept HB3 PRO 86 - HN HIS+ 4 12.500% * 0.1026% (0.19 0.02 0.02) = 0.103% Peak 475 (4.79, 8.51, 121.79 ppm): 6 chemical-shift based assignments, quality = 0.784, support = 0.963, residual support = 1.36: HA PRO 116 - HN HIS+ 4 16.667% * 57.5360% (0.92 1.04 0.83) = 57.536% kept HA ASP- 115 - HN HIS+ 4 16.667% * 26.4370% (0.82 0.53 0.47) = 26.437% kept HD3 PRO 52 - HN HIS+ 4 16.667% * 13.5813% (0.14 1.64 5.56) = 13.581% kept HA LYS+ 113 - HN HIS+ 4 16.667% * 1.1354% (0.94 0.02 0.02) = 1.135% kept HA ASN 15 - HN HIS+ 4 16.667% * 1.0836% (0.90 0.02 0.02) = 1.084% kept HA GLU- 107 - HN HIS+ 4 16.667% * 0.2267% (0.19 0.02 0.02) = 0.227% Peak 476 (2.06, 8.51, 121.79 ppm): 14 chemical-shift based assignments, quality = 0.709, support = 1.19, residual support = 2.06: HG3 ARG+ 53 - HN HIS+ 4 7.143% * 51.3165% (0.94 1.28 1.15) = 51.316% kept HD3 PRO 52 - HN HIS+ 4 7.143% * 26.3559% (0.38 1.64 5.56) = 26.356% kept HB3 LYS+ 120 - HN HIS+ 4 7.143% * 17.0179% (0.73 0.55 0.02) = 17.018% kept HA1 GLY 58 - HN HIS+ 4 7.143% * 2.1989% (0.14 0.36 0.02) = 2.199% kept HB3 GLU- 75 - HN HIS+ 4 7.143% * 0.7074% (0.83 0.02 0.02) = 0.707% HB2 GLU- 45 - HN HIS+ 4 7.143% * 0.4264% (0.50 0.02 0.02) = 0.426% HB3 GLU- 10 - HN HIS+ 4 7.143% * 0.3945% (0.46 0.02 0.02) = 0.395% HD3 LYS+ 110 - HN HIS+ 4 7.143% * 0.3042% (0.36 0.02 0.02) = 0.304% HB2 LYS+ 110 - HN HIS+ 4 7.143% * 0.2502% (0.29 0.02 0.02) = 0.250% HG3 PRO 86 - HN HIS+ 4 7.143% * 0.2502% (0.29 0.02 0.02) = 0.250% HB2 LEU 43 - HN HIS+ 4 7.143% * 0.2254% (0.26 0.02 0.02) = 0.225% HB VAL 62 - HN HIS+ 4 7.143% * 0.2254% (0.26 0.02 0.02) = 0.225% HB VAL 125 - HN HIS+ 4 7.143% * 0.2021% (0.24 0.02 0.02) = 0.202% HB3 LYS+ 110 - HN HIS+ 4 7.143% * 0.1251% (0.15 0.02 0.02) = 0.125% Peak 477 (1.75, 8.51, 121.79 ppm): 7 chemical-shift based assignments, quality = 0.459, support = 0.9, residual support = 2.14: HB3 ARG+ 53 - HN HIS+ 4 14.286% * 34.3802% (0.43 0.88 1.15) = 34.380% kept HD3 PRO 52 - HN HIS+ 4 14.286% * 31.3492% (0.21 1.64 5.56) = 31.349% kept HB VAL 94 - HN HIS+ 4 14.286% * 18.6052% (0.94 0.22 0.02) = 18.605% kept HB3 GLU- 50 - HN HIS+ 4 14.286% * 11.4401% (0.36 0.35 0.02) = 11.440% kept HB2 HIS+ 7 - HN HIS+ 4 14.286% * 1.7029% (0.93 0.02 0.02) = 1.703% kept HB2 ARG+ 84 - HN HIS+ 4 14.286% * 1.6766% (0.92 0.02 0.02) = 1.677% kept HG2 LYS+ 108 - HN HIS+ 4 14.286% * 0.8457% (0.46 0.02 0.02) = 0.846% Peak 478 (8.16, 8.51, 121.79 ppm): 4 chemical-shift based assignments, quality = 0.731, support = 0.921, residual support = 1.55: T HN SER 77 - HN HIS+ 4 25.000% * 93.0210% (0.73 10.00 0.96 1.67) = 93.021% kept HN SER 41 - HN HIS+ 4 25.000% * 5.9416% (0.94 1.00 0.47 0.02) = 5.942% kept HN LYS+ 120 - HN HIS+ 4 25.000% * 0.6016% (0.50 1.00 0.09 0.02) = 0.602% HN ASN 119 - HN HIS+ 4 25.000% * 0.4358% (0.19 1.00 0.17 0.02) = 0.436% Peak 479 (1.97, 8.34, 121.88 ppm): 10 chemical-shift based assignments, quality = 0.79, support = 2.31, residual support = 10.9: O HB3 GLU- 109 - HN GLU- 109 10.000% * 92.6428% (0.82 10.0 2.33 11.57) = 92.643% kept * HB2 LYS+ 108 - HN GLU- 109 10.000% * 6.2049% (0.46 1.0 2.39 3.08) = 6.205% kept HD3 PRO 52 - HN GLU- 109 10.000% * 0.7014% (0.32 1.0 0.39 0.16) = 0.701% HG3 PRO 104 - HN GLU- 109 10.000% * 0.1010% (0.90 1.0 0.02 0.02) = 0.101% HB VAL 122 - HN GLU- 109 10.000% * 0.0892% (0.79 1.0 0.02 0.02) = 0.089% HB VAL 13 - HN GLU- 109 10.000% * 0.0816% (0.72 1.0 0.02 0.02) = 0.082% HG3 PRO 116 - HN GLU- 109 10.000% * 0.0776% (0.69 1.0 0.02 0.02) = 0.078% HG3 PRO 31 - HN GLU- 109 10.000% * 0.0439% (0.39 1.0 0.02 0.02) = 0.044% HB3 LYS+ 55 - HN GLU- 109 10.000% * 0.0364% (0.32 1.0 0.02 0.02) = 0.036% HB2 GLU- 75 - HN GLU- 109 10.000% * 0.0211% (0.19 1.0 0.02 0.02) = 0.021% Peak 480 (8.34, 8.34, 121.88 ppm): 1 diagonal assignment: * HN GLU- 109 - HN GLU- 109 (0.88) kept Peak 481 (4.21, 8.34, 121.88 ppm): 16 chemical-shift based assignments, quality = 0.892, support = 2.16, residual support = 11.0: * O HA GLU- 109 - HN GLU- 109 6.250% * 92.7485% (0.91 10.0 2.26 11.57) = 92.748% kept HA LYS+ 110 - HN GLU- 109 6.250% * 5.2993% (0.82 1.0 1.27 4.52) = 5.299% kept HD3 PRO 52 - HN GLU- 109 6.250% * 0.8471% (0.42 1.0 0.39 0.16) = 0.847% HA VAL 73 - HN GLU- 109 6.250% * 0.3822% (0.29 1.0 0.26 0.02) = 0.382% HA ALA 11 - HN GLU- 109 6.250% * 0.0959% (0.95 1.0 0.02 0.02) = 0.096% HB3 HIS+ 14 - HN GLU- 109 6.250% * 0.0953% (0.94 1.0 0.02 0.02) = 0.095% HA GLU- 12 - HN GLU- 109 6.250% * 0.0887% (0.88 1.0 0.02 0.02) = 0.089% HB3 SER 49 - HN GLU- 109 6.250% * 0.0862% (0.85 1.0 0.02 0.02) = 0.086% HA ALA 42 - HN GLU- 109 6.250% * 0.0803% (0.79 1.0 0.02 0.02) = 0.080% HA ASP- 82 - HN GLU- 109 6.250% * 0.0734% (0.72 1.0 0.02 0.02) = 0.073% HA GLU- 64 - HN GLU- 109 6.250% * 0.0468% (0.46 1.0 0.02 0.02) = 0.047% HA SER 49 - HN GLU- 109 6.250% * 0.0431% (0.42 1.0 0.02 0.02) = 0.043% HA GLU- 54 - HN GLU- 109 6.250% * 0.0395% (0.39 1.0 0.02 0.02) = 0.040% HA HIS+ 8 - HN GLU- 109 6.250% * 0.0297% (0.29 1.0 0.02 0.02) = 0.030% HA MET 126 - HN GLU- 109 6.250% * 0.0240% (0.24 1.0 0.02 0.02) = 0.024% HA LYS+ 44 - HN GLU- 109 6.250% * 0.0202% (0.20 1.0 0.02 0.02) = 0.020% Peak 482 (2.22, 8.34, 121.88 ppm): 15 chemical-shift based assignments, quality = 0.823, support = 1.59, residual support = 7.78: * HG3 GLU- 109 - HN GLU- 109 6.667% * 67.0309% (0.88 2.21 11.57) = 67.031% kept HG3 GLU- 107 - HN GLU- 109 6.667% * 13.4446% (0.94 0.41 0.02) = 13.445% kept HB3 PRO 52 - HN GLU- 109 6.667% * 9.0584% (0.88 0.30 0.16) = 9.058% kept HD3 PRO 52 - HN GLU- 109 6.667% * 6.5056% (0.48 0.39 0.16) = 6.506% kept HB2 GLU- 50 - HN GLU- 109 6.667% * 0.6431% (0.93 0.02 0.02) = 0.643% HG3 MET 118 - HN GLU- 109 6.667% * 0.6431% (0.93 0.02 0.02) = 0.643% HG3 MET 126 - HN GLU- 109 6.667% * 0.5691% (0.82 0.02 0.02) = 0.569% HG3 GLU- 75 - HN GLU- 109 6.667% * 0.4764% (0.69 0.02 0.02) = 0.476% HG3 GLU- 54 - HN GLU- 109 6.667% * 0.3452% (0.50 0.02 0.02) = 0.345% HG3 GLU- 10 - HN GLU- 109 6.667% * 0.2941% (0.42 0.02 0.02) = 0.294% HG2 GLU- 56 - HN GLU- 109 6.667% * 0.2697% (0.39 0.02 0.02) = 0.270% HB2 LYS+ 113 - HN GLU- 109 6.667% * 0.2462% (0.36 0.02 0.02) = 0.246% HA1 GLY 58 - HN GLU- 109 6.667% * 0.2388% (0.34 0.02 0.02) = 0.239% HG2 MET 126 - HN GLU- 109 6.667% * 0.1461% (0.21 0.02 0.02) = 0.146% HB VAL 80 - HN GLU- 109 6.667% * 0.0888% (0.13 0.02 0.02) = 0.089% 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): 8 chemical-shift based assignments, quality = 0.109, support = 1.68, residual support = 58.3: HA LYS+ 55 - HE22 GLN 16 12.500% * 30.1656% (0.15 1.50 2.71) = 30.166% kept HD3 PRO 52 - HE22 GLN 16 12.500% * 22.1223% (0.04 3.97 258.54) = 22.122% kept HB THR 46 - HE22 GLN 16 12.500% * 16.0355% (0.15 0.80 0.13) = 16.035% kept HA VAL 73 - HE22 GLN 16 12.500% * 10.2222% (0.06 1.21 1.72) = 10.222% kept HA SER 77 - HE22 GLN 16 12.500% * 8.5360% (0.14 0.45 1.26) = 8.536% kept HA ASN 76 - HE22 GLN 16 12.500% * 6.8539% (0.10 0.51 0.02) = 6.854% kept HA CYS 123 - HE22 GLN 16 12.500% * 3.3432% (0.13 0.19 0.02) = 3.343% kept HA LYS+ 78 - HE22 GLN 16 12.500% * 2.7213% (0.04 0.53 0.37) = 2.721% kept Peak 486 (8.09, 8.11, 121.79 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.06) kept Peak 487 (1.67, 8.11, 121.79 ppm): 12 chemical-shift based assignments, quality = 0.119, support = 1.21, residual support = 37.0: HD3 LYS+ 55 - HE22 GLN 16 8.333% * 16.6968% (0.12 1.14 2.71) = 16.697% kept HB3 GLU- 18 - HE22 GLN 16 8.333% * 15.3219% (0.15 0.81 1.42) = 15.322% kept HB2 GLU- 18 - HE22 GLN 16 8.333% * 14.9694% (0.15 0.79 1.42) = 14.969% kept HD3 PRO 52 - HE22 GLN 16 8.333% * 13.9252% (0.03 3.97 258.54) = 13.925% kept HG2 LYS+ 66 - HE22 GLN 16 8.333% * 11.5366% (0.15 0.61 0.02) = 11.537% kept HD3 LYS+ 66 - HE22 GLN 16 8.333% * 10.5554% (0.14 0.61 0.02) = 10.555% kept HB VAL 99 - HE22 GLN 16 8.333% * 10.2785% (0.12 0.70 0.61) = 10.279% kept HB2 HIS+ 8 - HE22 GLN 16 8.333% * 2.8731% (0.09 0.25 0.02) = 2.873% kept HG3 ARG+ 84 - HE22 GLN 16 8.333% * 2.6856% (0.09 0.23 0.02) = 2.686% kept HB3 MET 97 - HE22 GLN 16 8.333% * 0.6626% (0.06 0.09 0.19) = 0.663% HB3 MET 126 - HE22 GLN 16 8.333% * 0.3764% (0.15 0.02 0.02) = 0.376% HB3 ARG+ 22 - HE22 GLN 16 8.333% * 0.1185% (0.05 0.02 0.02) = 0.119% Peak 489 (2.98, 8.11, 121.79 ppm): 10 chemical-shift based assignments, quality = 0.139, support = 2.34, residual support = 127.4: HD3 PRO 52 - HE22 GLN 16 10.000% * 49.0596% (0.15 3.97 258.54) = 49.060% kept HE3 LYS+ 55 - HE22 GLN 16 10.000% * 12.2327% (0.12 1.26 2.71) = 12.233% kept HG3 GLU- 18 - HE22 GLN 16 10.000% * 8.4865% (0.15 0.67 1.42) = 8.486% kept HE2 LYS+ 66 - HE22 GLN 16 10.000% * 7.7378% (0.15 0.61 0.02) = 7.738% kept HE3 LYS+ 110 - HE22 GLN 16 10.000% * 6.7679% (0.11 0.73 0.10) = 6.768% kept HA1 GLY 58 - HE22 GLN 16 10.000% * 6.4119% (0.08 0.95 1.21) = 6.412% kept HE3 LYS+ 113 - HE22 GLN 16 10.000% * 3.1845% (0.15 0.26 0.02) = 3.184% kept HB3 ASN 76 - HE22 GLN 16 10.000% * 3.1663% (0.14 0.28 0.02) = 3.166% kept HE2 LYS+ 117 - HE22 GLN 16 10.000% * 2.7119% (0.15 0.22 0.10) = 2.712% kept HB2 PHE 21 - HE22 GLN 16 10.000% * 0.2409% (0.15 0.02 0.18) = 0.241% Peak 490 (7.88, 7.88, 121.81 ppm): 3 diagonal assignments: * HN LEU 90 - HN LEU 90 (0.94) kept HE22 GLN 16 - HE22 GLN 16 (0.38) kept HE21 GLN 16 - HE21 GLN 16 (0.01) kept Peak 491 (1.61, 7.88, 121.81 ppm): 36 chemical-shift based assignments, quality = 0.305, support = 2.44, residual support = 25.2: HB3 LEU 17 - HE22 GLN 16 2.778% * 20.0605% (0.43 3.17 22.84) = 20.060% kept HD3 LYS+ 32 - HE22 GLN 16 2.778% * 17.5217% (0.39 3.02 10.54) = 17.522% kept HB2 LEU 67 - HE22 GLN 16 2.778% * 10.4204% (0.24 2.96 15.05) = 10.420% kept HB3 LYS+ 32 - HE22 GLN 16 2.778% * 5.8485% (0.17 2.33 10.54) = 5.849% kept HG3 LYS+ 78 - HE22 GLN 16 2.778% * 5.5914% (0.38 1.00 0.37) = 5.591% kept HB ILE 100 - HE22 GLN 16 2.778% * 4.3890% (0.26 1.16 0.38) = 4.389% kept HB3 LEU 17 - HE21 GLN 16 2.778% * 4.2616% (0.08 3.70 22.84) = 4.262% kept HD3 PRO 52 - HE22 GLN 16 2.778% * 4.1989% (0.07 3.97 258.54) = 4.199% kept HB3 LEU 17 - HN LEU 90 2.778% * 3.5155% (0.94 0.25 1.54) = 3.515% kept HG2 LYS+ 110 - HE22 GLN 16 2.778% * 3.2480% (0.45 0.49 0.10) = 3.248% kept HG3 LYS+ 110 - HE22 GLN 16 2.778% * 3.2323% (0.45 0.48 0.10) = 3.232% kept HD3 LYS+ 32 - HE21 GLN 16 2.778% * 2.7907% (0.07 2.64 10.54) = 2.791% kept HG12 ILE 101 - HE22 GLN 16 2.778% * 2.5139% (0.24 0.71 0.46) = 2.514% kept HD3 PRO 52 - HN LEU 90 2.778% * 2.2085% (0.16 0.95 8.95) = 2.208% kept HB2 LEU 67 - HE21 GLN 16 2.778% * 1.9585% (0.04 3.05 15.05) = 1.959% kept HB3 LYS+ 32 - HE21 GLN 16 2.778% * 1.4911% (0.03 3.26 10.54) = 1.491% kept HD3 PRO 52 - HE21 GLN 16 2.778% * 1.3667% (0.01 7.09 258.54) = 1.367% kept HG3 LYS+ 78 - HE21 GLN 16 2.778% * 1.2773% (0.07 1.25 0.37) = 1.277% kept HG LEU 23 - HE21 GLN 16 2.778% * 1.2636% (0.04 2.31 13.83) = 1.264% kept HG3 LYS+ 110 - HE21 GLN 16 2.778% * 0.3015% (0.08 0.25 0.10) = 0.302% HG2 LYS+ 110 - HE21 GLN 16 2.778% * 0.3007% (0.08 0.25 0.10) = 0.301% HG2 LYS+ 110 - HN LEU 90 2.778% * 0.2942% (1.00 0.02 0.02) = 0.294% HG3 LYS+ 110 - HN LEU 90 2.778% * 0.2936% (0.99 0.02 0.02) = 0.294% HD3 LYS+ 32 - HN LEU 90 2.778% * 0.2552% (0.86 0.02 0.02) = 0.255% HG3 LYS+ 78 - HN LEU 90 2.778% * 0.2457% (0.83 0.02 0.02) = 0.246% HB ILE 100 - HE21 GLN 16 2.778% * 0.1736% (0.05 0.25 0.38) = 0.174% HB ILE 100 - HN LEU 90 2.778% * 0.1666% (0.56 0.02 0.02) = 0.167% HB2 LEU 67 - HN LEU 90 2.778% * 0.1548% (0.52 0.02 0.02) = 0.155% HG12 ILE 101 - HN LEU 90 2.778% * 0.1548% (0.52 0.02 0.02) = 0.155% HG LEU 23 - HN LEU 90 2.778% * 0.1319% (0.45 0.02 0.02) = 0.132% HD2 LYS+ 120 - HN LEU 90 2.778% * 0.1210% (0.41 0.02 0.02) = 0.121% HB3 LYS+ 32 - HN LEU 90 2.778% * 0.1104% (0.37 0.02 0.02) = 0.110% HG LEU 23 - HE22 GLN 16 2.778% * 0.0600% (0.20 0.02 13.83) = 0.060% HD2 LYS+ 120 - HE22 GLN 16 2.778% * 0.0550% (0.19 0.02 0.15) = 0.055% HG12 ILE 101 - HE21 GLN 16 2.778% * 0.0128% (0.04 0.02 0.46) = 0.013% HD2 LYS+ 120 - HE21 GLN 16 2.778% * 0.0100% (0.03 0.02 0.15) = 0.010% Peak 492 (4.29, 7.88, 121.81 ppm): 42 chemical-shift based assignments, quality = 0.85, support = 1.74, residual support = 17.2: * O HA LEU 90 - HN LEU 90 2.381% * 79.8426% (1.00 10.0 1.74 2.95) = 79.843% kept HD3 PRO 52 - HE22 GLN 16 2.381% * 3.2810% (0.18 1.0 3.97 258.54) = 3.281% kept HA ALA 91 - HN LEU 90 2.381% * 3.0778% (0.56 1.0 1.18 7.45) = 3.078% kept HA LEU 90 - HE22 GLN 16 2.381% * 2.8564% (0.45 1.0 1.37 0.02) = 2.856% kept HA VAL 73 - HE22 GLN 16 2.381% * 1.8920% (0.34 1.0 1.21 1.72) = 1.892% kept HD3 PRO 52 - HN LEU 90 2.381% * 1.7257% (0.39 1.0 0.95 8.95) = 1.726% kept HD3 PRO 59 - HE22 GLN 16 2.381% * 1.3041% (0.24 1.0 1.18 0.75) = 1.304% kept HA PRO 52 - HE22 GLN 16 2.381% * 1.2437% (0.24 1.0 1.13 258.54) = 1.244% kept HD3 PRO 52 - HE21 GLN 16 2.381% * 1.0679% (0.03 1.0 7.09 258.54) = 1.068% kept HA LEU 90 - HE21 GLN 16 2.381% * 0.5584% (0.08 1.0 1.47 0.02) = 0.558% HA PRO 52 - HE21 GLN 16 2.381% * 0.4931% (0.04 1.0 2.46 258.54) = 0.493% HA VAL 73 - HE21 GLN 16 2.381% * 0.3573% (0.06 1.0 1.26 1.72) = 0.357% HA PRO 104 - HE22 GLN 16 2.381% * 0.3328% (0.33 1.0 0.22 0.02) = 0.333% HA THR 106 - HE22 GLN 16 2.381% * 0.3211% (0.43 1.0 0.16 0.02) = 0.321% HA ILE 29 - HE21 GLN 16 2.381% * 0.3098% (0.03 1.0 1.98 2.62) = 0.310% HD3 PRO 59 - HE21 GLN 16 2.381% * 0.2780% (0.04 1.0 1.39 0.75) = 0.278% HA ILE 29 - HE22 GLN 16 2.381% * 0.1724% (0.19 1.0 0.20 2.62) = 0.172% HA THR 106 - HN LEU 90 2.381% * 0.0870% (0.94 1.0 0.02 0.02) = 0.087% HA VAL 73 - HN LEU 90 2.381% * 0.0686% (0.74 1.0 0.02 0.02) = 0.069% HA PRO 104 - HN LEU 90 2.381% * 0.0668% (0.72 1.0 0.02 0.02) = 0.067% HA PRO 104 - HE21 GLN 16 2.381% * 0.0653% (0.06 1.0 0.24 0.02) = 0.065% HA PRO 52 - HN LEU 90 2.381% * 0.0484% (0.52 1.0 0.02 8.95) = 0.048% HA SER 85 - HN LEU 90 2.381% * 0.0484% (0.52 1.0 0.02 0.02) = 0.048% HD3 PRO 59 - HN LEU 90 2.381% * 0.0484% (0.52 1.0 0.02 0.02) = 0.048% HA ARG+ 84 - HE21 GLN 16 2.381% * 0.0418% (0.03 1.0 0.27 0.02) = 0.042% HA VAL 65 - HN LEU 90 2.381% * 0.0412% (0.45 1.0 0.02 0.02) = 0.041% HA GLU- 75 - HE21 GLN 16 2.381% * 0.0406% (0.01 1.0 0.61 0.02) = 0.041% HA ILE 29 - HN LEU 90 2.381% * 0.0378% (0.41 1.0 0.02 0.02) = 0.038% HA ARG+ 84 - HN LEU 90 2.381% * 0.0378% (0.41 1.0 0.02 0.14) = 0.038% HA SER 85 - HE21 GLN 16 2.381% * 0.0334% (0.04 1.0 0.17 0.02) = 0.033% HA PRO 112 - HE22 GLN 16 2.381% * 0.0334% (0.09 1.0 0.08 0.02) = 0.033% HA THR 106 - HE21 GLN 16 2.381% * 0.0298% (0.08 1.0 0.08 0.02) = 0.030% HA ALA 91 - HE21 GLN 16 2.381% * 0.0290% (0.05 1.0 0.13 0.02) = 0.029% HA ALA 91 - HE22 GLN 16 2.381% * 0.0237% (0.26 1.0 0.02 0.02) = 0.024% HA SER 85 - HE22 GLN 16 2.381% * 0.0220% (0.24 1.0 0.02 0.02) = 0.022% HA VAL 65 - HE22 GLN 16 2.381% * 0.0188% (0.20 1.0 0.02 0.02) = 0.019% HA PRO 112 - HN LEU 90 2.381% * 0.0182% (0.20 1.0 0.02 0.02) = 0.018% HA ARG+ 84 - HE22 GLN 16 2.381% * 0.0172% (0.19 1.0 0.02 0.02) = 0.017% HA GLU- 75 - HN LEU 90 2.381% * 0.0161% (0.17 1.0 0.02 0.15) = 0.016% HA GLU- 75 - HE22 GLN 16 2.381% * 0.0073% (0.08 1.0 0.02 0.02) = 0.007% HA VAL 65 - HE21 GLN 16 2.381% * 0.0034% (0.04 1.0 0.02 0.02) = 0.003% HA PRO 112 - HE21 GLN 16 2.381% * 0.0015% (0.02 1.0 0.02 0.02) = 0.002% Peak 493 (4.68, 7.88, 121.81 ppm): 24 chemical-shift based assignments, quality = 0.267, support = 2.83, residual support = 51.6: HA GLN 16 - HE22 GLN 16 4.167% * 39.4522% (0.36 3.69 35.12) = 39.452% kept HA THR 61 - HE22 GLN 16 4.167% * 15.3229% (0.39 1.32 0.56) = 15.323% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 9.8299% (0.08 3.97 258.54) = 9.830% kept HA GLN 16 - HE21 GLN 16 4.167% * 9.0863% (0.07 4.66 35.12) = 9.086% kept HD3 PRO 52 - HN LEU 90 4.167% * 5.1701% (0.18 0.95 8.95) = 5.170% kept HA ASN 119 - HE22 GLN 16 4.167% * 5.0495% (0.42 0.41 0.21) = 5.049% kept HA TYR 83 - HE22 GLN 16 4.167% * 3.3030% (0.43 0.26 5.82) = 3.303% kept HD3 PRO 52 - HE21 GLN 16 4.167% * 3.1994% (0.02 7.09 258.54) = 3.199% kept HA THR 61 - HE21 GLN 16 4.167% * 3.0714% (0.07 1.45 0.56) = 3.071% kept HA TYR 83 - HE21 GLN 16 4.167% * 1.2148% (0.08 0.53 5.82) = 1.215% kept HA LYS+ 20 - HE22 GLN 16 4.167% * 1.1216% (0.08 0.48 0.02) = 1.122% kept HA TYR 83 - HN LEU 90 4.167% * 0.5560% (0.94 0.02 0.02) = 0.556% HA ASN 119 - HN LEU 90 4.167% * 0.5425% (0.92 0.02 0.02) = 0.543% HA LYS+ 120 - HE22 GLN 16 4.167% * 0.5147% (0.20 0.09 0.15) = 0.515% HA THR 61 - HN LEU 90 4.167% * 0.5098% (0.86 0.02 0.02) = 0.510% HA GLN 16 - HN LEU 90 4.167% * 0.4706% (0.80 0.02 0.02) = 0.471% HA ASP- 36 - HE21 GLN 16 4.167% * 0.4110% (0.04 0.35 0.02) = 0.411% HA LYS+ 20 - HE21 GLN 16 4.167% * 0.3248% (0.01 0.76 0.02) = 0.325% HA ASP- 36 - HN LEU 90 4.167% * 0.2861% (0.48 0.02 0.02) = 0.286% HA LYS+ 120 - HN LEU 90 4.167% * 0.2635% (0.45 0.02 0.02) = 0.263% HA ASP- 36 - HE22 GLN 16 4.167% * 0.1302% (0.22 0.02 0.02) = 0.130% HA LYS+ 20 - HN LEU 90 4.167% * 0.1029% (0.17 0.02 0.02) = 0.103% HA ASN 119 - HE21 GLN 16 4.167% * 0.0450% (0.08 0.02 0.21) = 0.045% HA LYS+ 120 - HE21 GLN 16 4.167% * 0.0218% (0.04 0.02 0.15) = 0.022% Peak 494 (8.29, 7.88, 121.81 ppm): 24 chemical-shift based assignments, quality = 0.39, support = 2.61, residual support = 13.4: T HN GLN 16 - HE22 GLN 16 4.167% * 27.7513% (0.13 10.00 4.77 35.12) = 27.751% kept T HN ASN 89 - HE22 GLN 16 4.167% * 27.0835% (0.35 10.00 0.71 0.02) = 27.084% kept * HN ALA 91 - HN LEU 90 4.167% * 24.7160% (0.76 1.00 2.95 7.45) = 24.716% kept HN ASN 89 - HN LEU 90 4.167% * 8.9055% (0.76 1.00 1.06 0.02) = 8.906% kept T HN GLN 16 - HE21 GLN 16 4.167% * 5.0547% (0.02 10.00 3.52 35.12) = 5.055% kept HN VAL 99 - HE22 GLN 16 4.167% * 3.2417% (0.11 1.00 2.61 0.61) = 3.242% kept T HN ASN 89 - HE21 GLN 16 4.167% * 1.6374% (0.06 10.00 0.24 0.02) = 1.637% kept HN HIS+ 8 - HE21 GLN 16 4.167% * 0.3173% (0.08 1.00 0.35 0.02) = 0.317% HN ASP- 28 - HN LEU 90 4.167% * 0.2189% (0.99 1.00 0.02 0.02) = 0.219% HN HIS+ 8 - HN LEU 90 4.167% * 0.2174% (0.99 1.00 0.02 0.02) = 0.217% HN LEU 9 - HN LEU 90 4.167% * 0.1967% (0.89 1.00 0.02 0.02) = 0.197% HN ASP- 28 - HE22 GLN 16 4.167% * 0.0996% (0.45 1.00 0.02 0.02) = 0.100% HN HIS+ 8 - HE22 GLN 16 4.167% * 0.0989% (0.45 1.00 0.02 0.02) = 0.099% HN LEU 9 - HE22 GLN 16 4.167% * 0.0895% (0.41 1.00 0.02 0.02) = 0.090% HN HIS+ 7 - HN LEU 90 4.167% * 0.0823% (0.37 1.00 0.02 0.02) = 0.082% HN ALA 91 - HE22 GLN 16 4.167% * 0.0763% (0.35 1.00 0.02 0.02) = 0.076% HN GLN 16 - HN LEU 90 4.167% * 0.0610% (0.28 1.00 0.02 0.02) = 0.061% HN VAL 99 - HN LEU 90 4.167% * 0.0547% (0.25 1.00 0.02 0.02) = 0.055% HN HIS+ 7 - HE22 GLN 16 4.167% * 0.0375% (0.17 1.00 0.02 0.02) = 0.037% HN ASP- 28 - HE21 GLN 16 4.167% * 0.0181% (0.08 1.00 0.02 0.02) = 0.018% HN LEU 9 - HE21 GLN 16 4.167% * 0.0163% (0.07 1.00 0.02 0.02) = 0.016% HN ALA 91 - HE21 GLN 16 4.167% * 0.0139% (0.06 1.00 0.02 0.02) = 0.014% HN HIS+ 7 - HE21 GLN 16 4.167% * 0.0068% (0.03 1.00 0.02 0.02) = 0.007% HN VAL 99 - HE21 GLN 16 4.167% * 0.0045% (0.02 1.00 0.02 0.61) = 0.005% Peak 495 (0.87, 7.88, 121.81 ppm): 42 chemical-shift based assignments, quality = 0.406, support = 1.42, residual support = 3.95: QD1 LEU 90 - HN LEU 90 2.381% * 20.0070% (0.92 1.29 2.95) = 20.007% kept QG2 VAL 47 - HE22 GLN 16 2.381% * 12.2792% (0.35 2.11 6.91) = 12.279% kept HG LEU 74 - HE22 GLN 16 2.381% * 10.9713% (0.22 3.03 12.10) = 10.971% kept QD1 ILE 100 - HE22 GLN 16 2.381% * 7.5195% (0.41 1.09 0.38) = 7.519% kept QG1 VAL 80 - HE22 GLN 16 2.381% * 6.4636% (0.19 2.06 8.35) = 6.464% kept QG2 ILE 100 - HE22 GLN 16 2.381% * 6.2832% (0.43 0.87 0.38) = 6.283% kept QG1 VAL 40 - HE22 GLN 16 2.381% * 5.2303% (0.36 0.86 0.35) = 5.230% kept HG3 LYS+ 117 - HN LEU 90 2.381% * 3.6941% (0.41 0.54 0.39) = 3.694% kept HB ILE 101 - HE22 GLN 16 2.381% * 3.0786% (0.26 0.71 0.46) = 3.079% kept QG2 VAL 47 - HE21 GLN 16 2.381% * 3.0066% (0.06 2.84 6.91) = 3.007% kept QG2 VAL 122 - HE22 GLN 16 2.381% * 2.7589% (0.44 0.37 0.02) = 2.759% kept HG LEU 74 - HN LEU 90 2.381% * 2.1223% (0.47 0.27 0.12) = 2.122% kept HG2 LYS+ 117 - HN LEU 90 2.381% * 2.1089% (0.28 0.45 0.39) = 2.109% kept QD1 LEU 90 - HE22 GLN 16 2.381% * 2.0731% (0.42 0.29 0.02) = 2.073% kept QG1 VAL 122 - HE22 GLN 16 2.381% * 1.8584% (0.26 0.43 0.02) = 1.858% kept QG1 VAL 80 - HE21 GLN 16 2.381% * 1.6424% (0.03 2.88 8.35) = 1.642% kept HG LEU 74 - HE21 GLN 16 2.381% * 1.5500% (0.04 2.35 12.10) = 1.550% kept HG3 LYS+ 117 - HE22 GLN 16 2.381% * 0.6910% (0.19 0.22 0.10) = 0.691% QD1 LEU 90 - HE21 GLN 16 2.381% * 0.6745% (0.08 0.53 0.02) = 0.675% QD1 ILE 100 - HE21 GLN 16 2.381% * 0.5958% (0.07 0.48 0.38) = 0.596% HG3 LYS+ 117 - HE21 GLN 16 2.381% * 0.5928% (0.03 1.04 0.10) = 0.593% HG2 LYS+ 117 - HE22 GLN 16 2.381% * 0.4673% (0.13 0.22 0.10) = 0.467% QG1 VAL 40 - HE21 GLN 16 2.381% * 0.4132% (0.07 0.37 0.35) = 0.413% QG2 VAL 13 - HE22 GLN 16 2.381% * 0.3889% (0.10 0.23 0.02) = 0.389% QG1 VAL 122 - HE21 GLN 16 2.381% * 0.3627% (0.05 0.46 0.02) = 0.363% QG2 ILE 100 - HE21 GLN 16 2.381% * 0.3542% (0.08 0.27 0.38) = 0.354% QG2 VAL 122 - HN LEU 90 2.381% * 0.3282% (0.98 0.02 0.02) = 0.328% QG2 VAL 122 - HE21 GLN 16 2.381% * 0.3259% (0.08 0.24 0.02) = 0.326% QG2 ILE 100 - HN LEU 90 2.381% * 0.3167% (0.94 0.02 0.02) = 0.317% QD1 ILE 100 - HN LEU 90 2.381% * 0.3027% (0.90 0.02 0.02) = 0.303% QG1 VAL 40 - HN LEU 90 2.381% * 0.2681% (0.80 0.02 0.02) = 0.268% QG2 VAL 125 - HN LEU 90 2.381% * 0.2559% (0.76 0.02 0.02) = 0.256% QG2 VAL 47 - HN LEU 90 2.381% * 0.2559% (0.76 0.02 0.02) = 0.256% QG1 VAL 122 - HN LEU 90 2.381% * 0.1896% (0.56 0.02 0.02) = 0.190% HB ILE 101 - HN LEU 90 2.381% * 0.1896% (0.56 0.02 0.02) = 0.190% QG1 VAL 80 - HN LEU 90 2.381% * 0.1377% (0.41 0.02 0.02) = 0.138% QG2 VAL 125 - HE22 GLN 16 2.381% * 0.1164% (0.35 0.02 0.02) = 0.116% QG2 VAL 13 - HN LEU 90 2.381% * 0.0745% (0.22 0.02 0.02) = 0.075% QG2 VAL 125 - HE21 GLN 16 2.381% * 0.0212% (0.06 0.02 0.02) = 0.021% HB ILE 101 - HE21 GLN 16 2.381% * 0.0157% (0.05 0.02 0.46) = 0.016% HG2 LYS+ 117 - HE21 GLN 16 2.381% * 0.0077% (0.02 0.02 0.10) = 0.008% QG2 VAL 13 - HE21 GLN 16 2.381% * 0.0062% (0.02 0.02 0.02) = 0.006% Peak 496 (2.80, 7.88, 121.81 ppm): 33 chemical-shift based assignments, quality = 0.797, support = 1.63, residual support = 32.8: * O HB2 LEU 90 - HN LEU 90 3.030% * 64.0878% (1.00 10.0 1.19 2.95) = 64.088% kept HD3 PRO 52 - HE22 GLN 16 3.030% * 8.7022% (0.41 1.0 3.97 258.54) = 8.702% kept HE3 LYS+ 32 - HE22 GLN 16 3.030% * 6.4696% (0.41 1.0 2.95 10.54) = 6.470% kept HB3 ASN 89 - HN LEU 90 3.030% * 4.7708% (0.83 1.0 1.06 0.02) = 4.771% kept HD3 PRO 52 - HN LEU 90 3.030% * 4.5770% (0.89 1.0 0.95 8.95) = 4.577% kept HD3 PRO 52 - HE21 GLN 16 3.030% * 2.8324% (0.07 1.0 7.09 258.54) = 2.832% kept HA1 GLY 58 - HE22 GLN 16 3.030% * 2.0455% (0.40 1.0 0.95 1.21) = 2.045% kept HA2 GLY 58 - HE22 GLN 16 3.030% * 1.6799% (0.44 1.0 0.71 1.21) = 1.680% kept HB2 LEU 90 - HE22 GLN 16 3.030% * 0.7212% (0.45 1.0 0.29 0.02) = 0.721% HA1 GLY 58 - HE21 GLN 16 3.030% * 0.6896% (0.07 1.0 1.76 1.21) = 0.690% HE3 LYS+ 32 - HE21 GLN 16 3.030% * 0.6598% (0.07 1.0 1.65 10.54) = 0.660% HA2 GLY 58 - HE21 GLN 16 3.030% * 0.5233% (0.08 1.0 1.22 1.21) = 0.523% HB3 ASN 89 - HE22 GLN 16 3.030% * 0.4383% (0.38 1.0 0.21 0.02) = 0.438% HE3 LYS+ 111 - HE22 GLN 16 3.030% * 0.4111% (0.33 1.0 0.23 0.02) = 0.411% HB2 LEU 90 - HE21 GLN 16 3.030% * 0.2346% (0.08 1.0 0.53 0.02) = 0.235% HB3 ASN 89 - HE21 GLN 16 3.030% * 0.2071% (0.07 1.0 0.56 0.02) = 0.207% HB3 ASN 15 - HE21 GLN 16 3.030% * 0.1539% (0.01 1.0 2.55 7.29) = 0.154% HB3 ASN 57 - HE21 GLN 16 3.030% * 0.1162% (0.05 1.0 0.40 0.02) = 0.116% HA2 GLY 58 - HN LEU 90 3.030% * 0.1038% (0.96 1.0 0.02 0.02) = 0.104% HE3 LYS+ 32 - HN LEU 90 3.030% * 0.0964% (0.89 1.0 0.02 0.02) = 0.096% HA1 GLY 58 - HN LEU 90 3.030% * 0.0944% (0.87 1.0 0.02 0.02) = 0.094% HE3 LYS+ 111 - HN LEU 90 3.030% * 0.0781% (0.72 1.0 0.02 0.02) = 0.078% HB2 ASN 119 - HN LEU 90 3.030% * 0.0696% (0.64 1.0 0.02 0.02) = 0.070% HB3 ASN 57 - HN LEU 90 3.030% * 0.0696% (0.64 1.0 0.02 0.02) = 0.070% HB2 ASN 119 - HE21 GLN 16 3.030% * 0.0482% (0.05 1.0 0.17 0.21) = 0.048% HB3 ASN 57 - HE22 GLN 16 3.030% * 0.0316% (0.29 1.0 0.02 0.02) = 0.032% HB2 ASN 119 - HE22 GLN 16 3.030% * 0.0316% (0.29 1.0 0.02 0.21) = 0.032% HB3 ASN 119 - HN LEU 90 3.030% * 0.0188% (0.17 1.0 0.02 0.02) = 0.019% HB3 ASN 15 - HN LEU 90 3.030% * 0.0146% (0.13 1.0 0.02 0.02) = 0.015% HB3 ASN 119 - HE22 GLN 16 3.030% * 0.0086% (0.08 1.0 0.02 0.21) = 0.009% HB3 ASN 15 - HE22 GLN 16 3.030% * 0.0066% (0.06 1.0 0.02 7.29) = 0.007% HE3 LYS+ 111 - HE21 GLN 16 3.030% * 0.0065% (0.06 1.0 0.02 0.02) = 0.006% HB3 ASN 119 - HE21 GLN 16 3.030% * 0.0016% (0.01 1.0 0.02 0.21) = 0.002% Peak 497 (4.81, 7.88, 121.81 ppm): 21 chemical-shift based assignments, quality = 0.256, support = 2.27, residual support = 62.8: HA ASN 15 - HE22 GLN 16 4.762% * 24.3017% (0.10 3.39 7.29) = 24.302% kept HA GLU- 107 - HN LEU 90 4.762% * 18.2555% (0.92 0.28 0.02) = 18.256% kept HD3 PRO 52 - HE22 GLN 16 4.762% * 17.4809% (0.06 3.97 258.54) = 17.481% kept HD3 PRO 52 - HN LEU 90 4.762% * 9.1942% (0.14 0.95 8.95) = 9.194% kept HD3 PRO 52 - HE21 GLN 16 4.762% * 5.6897% (0.01 7.09 258.54) = 5.690% kept HA ASN 15 - HE21 GLN 16 4.762% * 4.2211% (0.02 3.24 7.29) = 4.221% kept HA ASP- 115 - HE22 GLN 16 4.762% * 2.9477% (0.07 0.59 0.02) = 2.948% kept HA GLU- 107 - HE22 GLN 16 4.762% * 2.8946% (0.42 0.10 0.25) = 2.895% kept HA LYS+ 113 - HN LEU 90 4.762% * 2.6682% (0.45 0.08 0.02) = 2.668% kept HA PRO 116 - HE21 GLN 16 4.762% * 2.2964% (0.02 1.57 0.02) = 2.296% kept HA ASP- 115 - HN LEU 90 4.762% * 2.0388% (0.15 0.19 0.02) = 2.039% kept HA PRO 116 - HE22 GLN 16 4.762% * 1.7438% (0.11 0.22 0.02) = 1.744% kept HA MET 97 - HE22 GLN 16 4.762% * 1.6751% (0.26 0.09 0.19) = 1.675% kept HA GLU- 107 - HE21 GLN 16 4.762% * 1.4385% (0.08 0.27 0.25) = 1.439% kept HA LYS+ 113 - HE22 GLN 16 4.762% * 1.1636% (0.20 0.08 0.02) = 1.164% kept HA MET 97 - HN LEU 90 4.762% * 0.8007% (0.56 0.02 0.02) = 0.801% HA ASP- 115 - HE21 GLN 16 4.762% * 0.4032% (0.01 0.45 0.02) = 0.403% HA PRO 116 - HN LEU 90 4.762% * 0.3526% (0.25 0.02 0.27) = 0.353% HA ASN 15 - HN LEU 90 4.762% * 0.3148% (0.22 0.02 0.02) = 0.315% HA MET 97 - HE21 GLN 16 4.762% * 0.0664% (0.05 0.02 0.19) = 0.066% HA LYS+ 113 - HE21 GLN 16 4.762% * 0.0525% (0.04 0.02 0.02) = 0.053% Peak 500 (2.11, 9.30, 121.49 ppm): 14 chemical-shift based assignments, quality = 0.383, support = 3.36, residual support = 24.6: HB2 ASP- 28 - HN ILE 29 7.143% * 52.1720% (0.34 4.29 20.11) = 52.172% kept HD3 PRO 52 - HN ILE 29 7.143% * 41.4229% (0.43 2.71 34.15) = 41.423% kept HB3 GLU- 75 - HN ILE 29 7.143% * 2.9908% (0.95 0.09 0.02) = 2.991% kept HG3 GLU- 56 - HN ILE 29 7.143% * 0.6993% (0.98 0.02 0.02) = 0.699% HB3 LEU 43 - HN ILE 29 7.143% * 0.6885% (0.96 0.02 0.02) = 0.689% HB VAL 65 - HN ILE 29 7.143% * 0.4327% (0.61 0.02 0.02) = 0.433% HB VAL 87 - HN ILE 29 7.143% * 0.4039% (0.57 0.02 0.02) = 0.404% HB VAL 47 - HN ILE 29 7.143% * 0.2434% (0.34 0.02 0.02) = 0.243% HB VAL 125 - HN ILE 29 7.143% * 0.1984% (0.28 0.02 0.02) = 0.198% HB2 LEU 43 - HN ILE 29 7.143% * 0.1779% (0.25 0.02 0.02) = 0.178% HB2 LYS+ 110 - HN ILE 29 7.143% * 0.1588% (0.22 0.02 0.02) = 0.159% HA1 GLY 58 - HN ILE 29 7.143% * 0.1451% (0.20 0.02 0.02) = 0.145% HG3 GLN 102 - HN ILE 29 7.143% * 0.1412% (0.20 0.02 0.02) = 0.141% HD3 LYS+ 110 - HN ILE 29 7.143% * 0.1249% (0.17 0.02 0.02) = 0.125% Peak 501 (1.92, 9.30, 121.49 ppm): 14 chemical-shift based assignments, quality = 0.754, support = 5.01, residual support = 51.3: O HB ILE 29 - HN ILE 29 7.143% * 85.1250% (0.76 10.0 5.55 57.62) = 85.125% kept HB2 LEU 23 - HN ILE 29 7.143% * 9.4180% (0.96 1.0 1.75 7.09) = 9.418% kept HD3 PRO 52 - HN ILE 29 7.143% * 4.5801% (0.30 1.0 2.71 34.15) = 4.580% kept HB2 GLU- 75 - HN ILE 29 7.143% * 0.1230% (0.25 1.0 0.09 0.02) = 0.123% HB3 GLU- 56 - HN ILE 29 7.143% * 0.1092% (0.98 1.0 0.02 0.02) = 0.109% HD3 LYS+ 63 - HN ILE 29 7.143% * 0.1092% (0.98 1.0 0.02 0.02) = 0.109% HB3 PRO 35 - HN ILE 29 7.143% * 0.0999% (0.90 1.0 0.02 0.02) = 0.100% HB3 GLN 102 - HN ILE 29 7.143% * 0.0966% (0.87 1.0 0.02 0.02) = 0.097% HB3 GLU- 54 - HN ILE 29 7.143% * 0.0930% (0.83 1.0 0.02 0.02) = 0.093% HB3 MET 118 - HN ILE 29 7.143% * 0.0765% (0.69 1.0 0.02 0.02) = 0.077% HB2 PRO 116 - HN ILE 29 7.143% * 0.0542% (0.49 1.0 0.02 0.02) = 0.054% HB3 CYS 123 - HN ILE 29 7.143% * 0.0499% (0.45 1.0 0.02 0.02) = 0.050% HG2 PRO 112 - HN ILE 29 7.143% * 0.0458% (0.41 1.0 0.02 0.02) = 0.046% HB3 GLN 16 - HN ILE 29 7.143% * 0.0195% (0.17 1.0 0.02 2.62) = 0.020% Peak 502 (1.55, 9.30, 121.49 ppm): 13 chemical-shift based assignments, quality = 0.882, support = 4.21, residual support = 42.2: * HG13 ILE 29 - HN ILE 29 7.692% * 68.3689% (1.00 5.55 57.62) = 68.369% kept HB3 LEU 23 - HN ILE 29 7.692% * 12.9362% (0.73 1.45 7.09) = 12.936% kept HG LEU 17 - HN ILE 29 7.692% * 6.9061% (0.57 0.99 4.32) = 6.906% kept QG2 THR 24 - HN ILE 29 7.692% * 6.0744% (0.98 0.50 0.02) = 6.074% kept HD3 PRO 52 - HN ILE 29 7.692% * 4.6188% (0.14 2.71 34.15) = 4.619% kept HB3 LEU 90 - HN ILE 29 7.692% * 0.2414% (0.98 0.02 0.02) = 0.241% HB3 LEU 9 - HN ILE 29 7.692% * 0.2414% (0.98 0.02 0.02) = 0.241% HD3 LYS+ 60 - HN ILE 29 7.692% * 0.1593% (0.65 0.02 0.02) = 0.159% HB ILE 19 - HN ILE 29 7.692% * 0.1296% (0.53 0.02 0.02) = 0.130% HG3 LYS+ 60 - HN ILE 29 7.692% * 0.1199% (0.49 0.02 0.02) = 0.120% QG2 VAL 80 - HN ILE 29 7.692% * 0.0924% (0.37 0.02 0.02) = 0.092% HB2 PRO 31 - HN ILE 29 7.692% * 0.0685% (0.28 0.02 0.02) = 0.068% HG LEU 9 - HN ILE 29 7.692% * 0.0431% (0.17 0.02 0.02) = 0.043% Peak 503 (0.95, 9.30, 121.49 ppm): 11 chemical-shift based assignments, quality = 0.947, support = 5.11, residual support = 50.4: HG12 ILE 29 - HN ILE 29 9.091% * 45.3991% (0.98 6.01 57.62) = 45.399% kept * QG2 ILE 29 - HN ILE 29 9.091% * 41.5187% (1.00 5.38 57.62) = 41.519% kept QD1 LEU 17 - HN ILE 29 9.091% * 7.2369% (0.73 1.29 4.32) = 7.237% kept HG LEU 74 - HN ILE 29 9.091% * 5.1620% (0.69 0.97 0.20) = 5.162% kept HG12 ILE 68 - HN ILE 29 9.091% * 0.1542% (1.00 0.02 0.02) = 0.154% QG2 VAL 62 - HN ILE 29 9.091% * 0.1528% (0.99 0.02 0.02) = 0.153% HG3 LYS+ 63 - HN ILE 29 9.091% * 0.1512% (0.98 0.02 0.02) = 0.151% QG1 VAL 105 - HN ILE 29 9.091% * 0.1178% (0.76 0.02 0.02) = 0.118% QG2 VAL 99 - HN ILE 29 9.091% * 0.0385% (0.25 0.02 0.02) = 0.038% HD3 LYS+ 120 - HN ILE 29 9.091% * 0.0343% (0.22 0.02 0.02) = 0.034% QG2 VAL 73 - HN ILE 29 9.091% * 0.0343% (0.22 0.02 0.02) = 0.034% Peak 504 (8.93, 9.30, 121.49 ppm): 4 chemical-shift based assignments, quality = 0.698, support = 1.95, residual support = 8.55: T HN PHE 21 - HN ILE 29 25.000% * 87.7198% (0.73 10.00 1.88 9.39) = 87.720% kept HN ARG+ 22 - HN ILE 29 25.000% * 10.1219% (0.53 1.00 2.99 3.13) = 10.122% kept HN THR 96 - HN ILE 29 25.000% * 1.3833% (0.61 1.00 0.35 0.02) = 1.383% kept HN GLN 102 - HN ILE 29 25.000% * 0.7751% (0.37 1.00 0.32 0.02) = 0.775% Peak 505 (2.97, 9.30, 121.49 ppm): 10 chemical-shift based assignments, quality = 0.913, support = 2.15, residual support = 26.2: HD3 PRO 52 - HN ILE 29 10.000% * 70.2606% (0.97 2.71 34.15) = 70.261% kept HB2 PHE 21 - HN ILE 29 10.000% * 23.4556% (0.87 1.01 9.39) = 23.456% kept HG3 GLU- 18 - HN ILE 29 10.000% * 4.4895% (0.69 0.24 0.02) = 4.489% kept HE2 LYS+ 66 - HN ILE 29 10.000% * 0.4094% (0.76 0.02 0.02) = 0.409% HE3 LYS+ 113 - HN ILE 29 10.000% * 0.3033% (0.57 0.02 0.02) = 0.303% HA1 GLY 58 - HN ILE 29 10.000% * 0.2971% (0.55 0.02 0.02) = 0.297% HE2 LYS+ 117 - HN ILE 29 10.000% * 0.2818% (0.53 0.02 0.02) = 0.282% HB3 ASN 76 - HN ILE 29 10.000% * 0.2202% (0.41 0.02 0.02) = 0.220% HE3 LYS+ 55 - HN ILE 29 10.000% * 0.1489% (0.28 0.02 0.02) = 0.149% HE3 LYS+ 110 - HN ILE 29 10.000% * 0.1336% (0.25 0.02 0.02) = 0.134% Peak 506 (1.37, 8.21, 121.57 ppm): 10 chemical-shift based assignments, quality = 0.662, support = 1.78, residual support = 4.6: HB3 LYS+ 20 - HN VAL 94 10.000% * 37.5629% (0.87 2.22 5.49) = 37.563% kept HB2 LYS+ 20 - HN VAL 94 10.000% * 27.0033% (0.75 1.84 5.49) = 27.003% kept HG3 LYS+ 20 - HN VAL 94 10.000% * 9.7873% (0.24 2.08 5.49) = 9.787% kept HD3 LYS+ 20 - HN VAL 94 10.000% * 8.9616% (0.30 1.55 5.49) = 8.962% kept HG13 ILE 19 - HN VAL 94 10.000% * 8.8761% (0.46 1.00 0.15) = 8.876% kept HG LEU 74 - HN VAL 94 10.000% * 3.6396% (0.43 0.43 0.28) = 3.640% kept QB ALA 91 - HN VAL 94 10.000% * 2.2352% (0.66 0.17 0.02) = 2.235% kept QG2 THR 39 - HN VAL 94 10.000% * 1.4393% (0.80 0.09 0.02) = 1.439% kept HB2 LYS+ 120 - HN VAL 94 10.000% * 0.3032% (0.78 0.02 0.02) = 0.303% HG3 ARG+ 22 - HN VAL 94 10.000% * 0.1914% (0.49 0.02 0.02) = 0.191% Peak 507 (4.32, 8.21, 121.57 ppm): 8 chemical-shift based assignments, quality = 0.405, support = 2.15, residual support = 11.0: O HA VAL 94 - HN VAL 94 12.500% * 74.3485% (0.33 10.0 2.38 12.46) = 74.349% kept HA VAL 73 - HN VAL 94 12.500% * 13.5232% (0.77 1.0 1.55 1.03) = 13.523% kept HD3 PRO 52 - HN VAL 94 12.500% * 7.6003% (0.33 1.0 2.03 20.40) = 7.600% kept HA PRO 112 - HN VAL 94 12.500% * 3.9855% (0.87 1.0 0.40 0.02) = 3.985% kept HA LEU 90 - HN VAL 94 12.500% * 0.1837% (0.17 1.0 0.09 0.02) = 0.184% HA ILE 29 - HN VAL 94 12.500% * 0.1777% (0.78 1.0 0.02 0.02) = 0.178% HA PRO 104 - HN VAL 94 12.500% * 0.1202% (0.53 1.0 0.02 0.89) = 0.120% HB THR 61 - HN VAL 94 12.500% * 0.0611% (0.27 1.0 0.02 0.02) = 0.061% Peak 508 (0.80, 8.21, 121.57 ppm): 11 chemical-shift based assignments, quality = 0.553, support = 1.65, residual support = 4.59: * QB ALA 93 - HN VAL 94 9.091% * 40.0933% (0.87 1.34 1.02) = 40.093% kept QG1 VAL 94 - HN VAL 94 9.091% * 33.1730% (0.33 2.95 12.46) = 33.173% kept HG3 LYS+ 113 - HN VAL 94 9.091% * 10.0611% (0.42 0.69 0.17) = 10.061% kept HG2 LYS+ 113 - HN VAL 94 9.091% * 6.4200% (0.27 0.69 0.17) = 6.420% kept HG LEU 74 - HN VAL 94 9.091% * 3.9536% (0.27 0.43 0.28) = 3.954% kept QD2 LEU 17 - HN VAL 94 9.091% * 2.7391% (0.53 0.15 0.02) = 2.739% kept QD2 LEU 90 - HN VAL 94 9.091% * 2.0419% (0.63 0.09 0.02) = 2.042% kept QD2 LEU 67 - HN VAL 94 9.091% * 0.5678% (0.82 0.02 0.02) = 0.568% HG3 LYS+ 111 - HN VAL 94 9.091% * 0.5014% (0.72 0.02 0.02) = 0.501% QD1 ILE 100 - HN VAL 94 9.091% * 0.3436% (0.50 0.02 0.02) = 0.344% QG1 VAL 13 - HN VAL 94 9.091% * 0.1051% (0.15 0.02 0.02) = 0.105% 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): 18 chemical-shift based assignments, quality = 0.478, support = 0.853, residual support = 5.62: HB3 LYS+ 113 - HN VAL 94 5.556% * 26.9227% (0.86 0.52 0.17) = 26.923% kept HD3 PRO 52 - HN VAL 94 5.556% * 25.4201% (0.21 2.03 20.40) = 25.420% kept HD3 LYS+ 72 - HN VAL 94 5.556% * 13.7261% (0.42 0.54 1.73) = 13.726% kept HB VAL 73 - HN VAL 94 5.556% * 10.0932% (0.19 0.87 1.03) = 10.093% kept HD2 LYS+ 110 - HN VAL 94 5.556% * 4.9003% (0.80 0.10 0.02) = 4.900% kept HG2 LYS+ 108 - HN VAL 94 5.556% * 4.8810% (0.24 0.34 0.68) = 4.881% kept HB3 ARG+ 53 - HN VAL 94 5.556% * 4.4144% (0.27 0.27 0.02) = 4.414% kept HB3 LYS+ 117 - HN VAL 94 5.556% * 1.0444% (0.87 0.02 0.02) = 1.044% kept HB3 LYS+ 108 - HN VAL 94 5.556% * 1.0421% (0.87 0.02 0.68) = 1.042% kept HB2 LYS+ 117 - HN VAL 94 5.556% * 1.0352% (0.86 0.02 0.02) = 1.035% kept HB3 LYS+ 111 - HN VAL 94 5.556% * 1.0238% (0.85 0.02 0.02) = 1.024% kept HB3 LYS+ 44 - HN VAL 94 5.556% * 1.0238% (0.85 0.02 0.02) = 1.024% kept HB3 HIS+ 7 - HN VAL 94 5.556% * 1.0238% (0.85 0.02 0.02) = 1.024% kept HB3 LYS+ 63 - HN VAL 94 5.556% * 0.9367% (0.78 0.02 0.02) = 0.937% HG2 PRO 31 - HN VAL 94 5.556% * 0.7982% (0.66 0.02 0.02) = 0.798% HB3 PRO 116 - HN VAL 94 5.556% * 0.7584% (0.63 0.02 0.02) = 0.758% HB2 GLU- 109 - HN VAL 94 5.556% * 0.6335% (0.53 0.02 0.02) = 0.633% HD3 LYS+ 117 - HN VAL 94 5.556% * 0.3224% (0.27 0.02 0.02) = 0.322% 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): 3 chemical-shift based assignments, quality = 0.538, support = 0.424, residual support = 0.352: HA THR 95 - HN HIS+ 4 33.333% * 96.8308% (0.55 0.44 0.36) = 96.831% kept HA ILE 19 - HN HIS+ 4 33.333% * 2.0750% (0.26 0.02 0.02) = 2.075% kept HA SER 69 - HN HIS+ 4 33.333% * 1.0942% (0.14 0.02 0.02) = 1.094% kept Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 514 (1.77, 8.49, 121.70 ppm): 13 chemical-shift based assignments, quality = 0.406, support = 0.906, residual support = 1.79: HB3 ARG+ 53 - HN HIS+ 4 7.692% * 42.3493% (0.59 0.88 1.15) = 42.349% kept HD3 PRO 52 - HN HIS+ 4 7.692% * 20.4304% (0.15 1.64 5.56) = 20.430% kept HB3 PRO 116 - HN HIS+ 4 7.692% * 20.3774% (0.31 0.82 0.83) = 20.377% kept HB VAL 94 - HN HIS+ 4 7.692% * 9.9822% (0.57 0.22 0.02) = 9.982% kept HB2 LYS+ 117 - HN HIS+ 4 7.692% * 2.5149% (0.11 0.29 0.02) = 2.515% kept HB2 ARG+ 84 - HN HIS+ 4 7.692% * 0.9920% (0.61 0.02 0.02) = 0.992% HG2 LYS+ 108 - HN HIS+ 4 7.692% * 0.9920% (0.61 0.02 0.02) = 0.992% HB2 HIS+ 7 - HN HIS+ 4 7.692% * 0.9594% (0.59 0.02 0.02) = 0.959% HG2 PRO 31 - HN HIS+ 4 7.692% * 0.4547% (0.28 0.02 0.02) = 0.455% HB3 LYS+ 63 - HN HIS+ 4 7.692% * 0.3075% (0.19 0.02 0.02) = 0.308% HD2 LYS+ 110 - HN HIS+ 4 7.692% * 0.2758% (0.17 0.02 0.02) = 0.276% HB3 HIS+ 7 - HN HIS+ 4 7.692% * 0.1937% (0.12 0.02 0.02) = 0.194% HB3 LYS+ 113 - HN HIS+ 4 7.692% * 0.1707% (0.11 0.02 0.02) = 0.171% Peak 515 (4.25, 8.49, 121.70 ppm): 19 chemical-shift based assignments, quality = 0.642, support = 1.27, residual support = 2.2: * O HA HIS+ 4 - HN HIS+ 4 5.263% * 86.4441% (0.69 10.0 1.34 2.11) = 86.444% kept HD3 PRO 52 - HN HIS+ 4 5.263% * 4.4738% (0.29 1.0 1.64 5.56) = 4.474% kept HA PRO 52 - HN HIS+ 4 5.263% * 2.1476% (0.21 1.0 1.08 5.56) = 2.148% kept HA PRO 59 - HN HIS+ 4 5.263% * 1.8889% (0.65 1.0 0.31 0.02) = 1.889% kept HA GLU- 18 - HN HIS+ 4 5.263% * 1.6771% (0.59 1.0 0.30 0.02) = 1.677% kept HA2 GLY 114 - HN HIS+ 4 5.263% * 1.4122% (0.67 1.0 0.22 0.02) = 1.412% kept HA ARG+ 84 - HN HIS+ 4 5.263% * 0.7421% (0.28 1.0 0.28 0.02) = 0.742% HA GLU- 75 - HN HIS+ 4 5.263% * 0.5230% (0.50 1.0 0.11 0.02) = 0.523% HA LYS+ 108 - HN HIS+ 4 5.263% * 0.1244% (0.66 1.0 0.02 0.02) = 0.124% HA GLU- 56 - HN HIS+ 4 5.263% * 0.1190% (0.63 1.0 0.02 0.02) = 0.119% HA HIS+ 8 - HN HIS+ 4 5.263% * 0.0782% (0.42 1.0 0.02 0.02) = 0.078% HA VAL 73 - HN HIS+ 4 5.263% * 0.0654% (0.35 1.0 0.02 0.02) = 0.065% HA GLU- 54 - HN HIS+ 4 5.263% * 0.0627% (0.33 1.0 0.02 0.02) = 0.063% HA SER 49 - HN HIS+ 4 5.263% * 0.0578% (0.31 1.0 0.02 0.02) = 0.058% HA VAL 65 - HN HIS+ 4 5.263% * 0.0484% (0.26 1.0 0.02 0.02) = 0.048% HD3 PRO 59 - HN HIS+ 4 5.263% * 0.0398% (0.21 1.0 0.02 0.02) = 0.040% HA SER 85 - HN HIS+ 4 5.263% * 0.0398% (0.21 1.0 0.02 0.02) = 0.040% HA ALA 91 - HN HIS+ 4 5.263% * 0.0358% (0.19 1.0 0.02 0.02) = 0.036% HA ALA 42 - HN HIS+ 4 5.263% * 0.0199% (0.11 1.0 0.02 0.02) = 0.020% Peak 516 (4.36, 8.49, 121.70 ppm): 15 chemical-shift based assignments, quality = 0.588, support = 1.82, residual support = 3.38: O HA HIS+ 3 - HN HIS+ 4 6.667% * 55.9914% (0.57 10.0 2.19 4.27) = 55.991% kept O HB3 HIS+ 4 - HN HIS+ 4 6.667% * 41.5100% (0.63 10.0 1.34 2.11) = 41.510% kept HD3 PRO 52 - HN HIS+ 4 6.667% * 1.9324% (0.24 1.0 1.64 5.56) = 1.932% kept HA LYS+ 117 - HN HIS+ 4 6.667% * 0.0670% (0.69 1.0 0.02 0.02) = 0.067% HA VAL 73 - HN HIS+ 4 6.667% * 0.0669% (0.68 1.0 0.02 0.02) = 0.067% HA MET 1 - HN HIS+ 4 6.667% * 0.0657% (0.67 1.0 0.02 0.02) = 0.066% HA2 GLY 26 - HN HIS+ 4 6.667% * 0.0657% (0.67 1.0 0.02 0.02) = 0.066% HA1 GLY 26 - HN HIS+ 4 6.667% * 0.0619% (0.63 1.0 0.02 0.02) = 0.062% HA THR 38 - HN HIS+ 4 6.667% * 0.0512% (0.52 1.0 0.02 0.02) = 0.051% HA LYS+ 60 - HN HIS+ 4 6.667% * 0.0434% (0.44 1.0 0.02 0.02) = 0.043% HA ALA 37 - HN HIS+ 4 6.667% * 0.0380% (0.39 1.0 0.02 0.02) = 0.038% HA ASN 57 - HN HIS+ 4 6.667% * 0.0353% (0.36 1.0 0.02 0.02) = 0.035% HB THR 61 - HN HIS+ 4 6.667% * 0.0276% (0.28 1.0 0.02 0.02) = 0.028% HA VAL 94 - HN HIS+ 4 6.667% * 0.0229% (0.23 1.0 0.02 0.02) = 0.023% HA TRP 51 - HN HIS+ 4 6.667% * 0.0207% (0.21 1.0 0.02 0.02) = 0.021% Peak 517 (1.37, 8.22, 121.46 ppm): 20 chemical-shift based assignments, quality = 0.696, support = 1.68, residual support = 4.19: HB3 LYS+ 20 - HN VAL 94 5.000% * 34.4639% (0.99 2.22 5.49) = 34.464% kept HB2 LYS+ 20 - HN VAL 94 5.000% * 23.9100% (0.83 1.84 5.49) = 23.910% kept HG3 LYS+ 20 - HN VAL 94 5.000% * 9.9906% (0.31 2.08 5.49) = 9.991% kept HG13 ILE 19 - HN VAL 94 5.000% * 8.7830% (0.56 1.00 0.15) = 8.783% kept HD3 LYS+ 20 - HN VAL 94 5.000% * 7.4564% (0.31 1.55 5.49) = 7.456% kept HG LEU 74 - HN VAL 94 5.000% * 3.3655% (0.50 0.43 0.28) = 3.366% kept QB ALA 91 - HN VAL 94 5.000% * 2.1536% (0.79 0.17 0.02) = 2.154% kept HB3 LYS+ 20 - HN VAL 105 5.000% * 2.0241% (0.25 0.52 0.02) = 2.024% kept HG LEU 74 - HN VAL 105 5.000% * 1.8992% (0.12 0.97 0.31) = 1.899% kept HB2 LYS+ 20 - HN VAL 105 5.000% * 1.7429% (0.21 0.54 0.02) = 1.743% kept QG2 THR 39 - HN VAL 94 5.000% * 1.2858% (0.89 0.09 0.02) = 1.286% kept HD3 LYS+ 20 - HN VAL 105 5.000% * 0.9750% (0.08 0.81 0.02) = 0.975% HG3 LYS+ 20 - HN VAL 105 5.000% * 0.6798% (0.08 0.57 0.02) = 0.680% HG13 ILE 19 - HN VAL 105 5.000% * 0.5656% (0.14 0.26 0.02) = 0.566% HB2 LYS+ 120 - HN VAL 94 5.000% * 0.2697% (0.86 0.02 0.02) = 0.270% HG3 ARG+ 22 - HN VAL 94 5.000% * 0.1886% (0.60 0.02 0.02) = 0.189% QG2 THR 39 - HN VAL 105 5.000% * 0.0696% (0.22 0.02 0.02) = 0.070% HB2 LYS+ 120 - HN VAL 105 5.000% * 0.0673% (0.21 0.02 0.02) = 0.067% QB ALA 91 - HN VAL 105 5.000% * 0.0622% (0.20 0.02 0.02) = 0.062% HG3 ARG+ 22 - HN VAL 105 5.000% * 0.0471% (0.15 0.02 0.02) = 0.047% Peak 518 (1.86, 8.22, 121.46 ppm): 22 chemical-shift based assignments, quality = 0.355, support = 1.41, residual support = 4.5: O HB2 PRO 104 - HN VAL 105 4.545% * 55.8400% (0.21 10.0 1.51 2.81) = 55.840% kept HB3 LYS+ 72 - HN VAL 94 4.545% * 12.9808% (0.83 1.0 0.91 1.73) = 12.981% kept HD3 PRO 52 - HN VAL 94 4.545% * 9.4330% (0.27 1.0 2.03 20.40) = 9.433% kept HB2 PRO 104 - HN VAL 94 4.545% * 8.9229% (0.86 1.0 0.60 0.89) = 8.923% kept HD3 PRO 52 - HN VAL 105 4.545% * 4.4592% (0.07 1.0 3.85 15.14) = 4.459% kept HB3 PRO 59 - HN VAL 94 4.545% * 2.6413% (0.31 1.0 0.50 0.81) = 2.641% kept HG3 PRO 112 - HN VAL 94 4.545% * 2.1188% (0.31 1.0 0.40 0.02) = 2.119% kept HB2 LYS+ 66 - HN VAL 94 4.545% * 1.5870% (0.44 1.0 0.21 0.12) = 1.587% kept HB2 PRO 59 - HN VAL 94 4.545% * 1.2313% (0.17 1.0 0.41 0.81) = 1.231% kept HB3 ARG+ 84 - HN VAL 94 4.545% * 0.1795% (0.52 1.0 0.02 0.02) = 0.180% HG3 LYS+ 120 - HN VAL 94 4.545% * 0.1530% (0.44 1.0 0.02 0.02) = 0.153% HB2 GLU- 10 - HN VAL 94 4.545% * 0.0949% (0.27 1.0 0.02 0.02) = 0.095% HB3 LYS+ 72 - HN VAL 105 4.545% * 0.0712% (0.21 1.0 0.02 0.02) = 0.071% HB3 GLN 16 - HN VAL 94 4.545% * 0.0598% (0.17 1.0 0.02 0.02) = 0.060% HB3 ARG+ 84 - HN VAL 105 4.545% * 0.0448% (0.13 1.0 0.02 0.02) = 0.045% HB2 LYS+ 66 - HN VAL 105 4.545% * 0.0382% (0.11 1.0 0.02 0.02) = 0.038% HG3 LYS+ 120 - HN VAL 105 4.545% * 0.0382% (0.11 1.0 0.02 0.02) = 0.038% HG3 PRO 112 - HN VAL 105 4.545% * 0.0263% (0.08 1.0 0.02 0.02) = 0.026% HB3 PRO 59 - HN VAL 105 4.545% * 0.0263% (0.08 1.0 0.02 0.02) = 0.026% HB2 GLU- 10 - HN VAL 105 4.545% * 0.0237% (0.07 1.0 0.02 0.02) = 0.024% HB2 PRO 59 - HN VAL 105 4.545% * 0.0149% (0.04 1.0 0.02 0.02) = 0.015% HB3 GLN 16 - HN VAL 105 4.545% * 0.0149% (0.04 1.0 0.02 0.02) = 0.015% Peak 519 (0.83, 8.22, 121.46 ppm): 32 chemical-shift based assignments, quality = 0.718, support = 1.92, residual support = 6.81: QG1 VAL 94 - HN VAL 94 3.125% * 53.6318% (0.86 2.95 12.46) = 53.632% kept HG2 LYS+ 113 - HN VAL 94 3.125% * 13.4316% (0.91 0.69 0.17) = 13.432% kept HG3 LYS+ 113 - HN VAL 94 3.125% * 11.0498% (0.76 0.69 0.17) = 11.050% kept QG1 VAL 94 - HN VAL 105 3.125% * 5.8222% (0.21 1.28 0.39) = 5.822% kept QB ALA 93 - HN VAL 94 3.125% * 4.3273% (0.15 1.34 1.02) = 4.327% kept HG LEU 74 - HN VAL 94 3.125% * 3.3876% (0.37 0.43 0.28) = 3.388% kept QD2 LEU 17 - HN VAL 94 3.125% * 2.0436% (0.64 0.15 0.02) = 2.044% kept HG LEU 74 - HN VAL 105 3.125% * 1.9116% (0.09 0.97 0.31) = 1.912% kept QD2 LEU 90 - HN VAL 94 3.125% * 1.0349% (0.52 0.09 0.02) = 1.035% kept QG1 VAL 13 - HN VAL 94 3.125% * 0.4189% (0.99 0.02 0.02) = 0.419% QD1 ILE 29 - HN VAL 94 3.125% * 0.4162% (0.98 0.02 0.02) = 0.416% QD1 ILE 100 - HN VAL 94 3.125% * 0.3869% (0.91 0.02 0.02) = 0.387% QG2 VAL 13 - HN VAL 94 3.125% * 0.3049% (0.72 0.02 0.02) = 0.305% HG2 LYS+ 117 - HN VAL 94 3.125% * 0.2716% (0.64 0.02 0.02) = 0.272% HG3 LYS+ 117 - HN VAL 94 3.125% * 0.2044% (0.48 0.02 0.02) = 0.204% HG3 LYS+ 111 - HN VAL 94 3.125% * 0.1726% (0.41 0.02 0.02) = 0.173% HB ILE 101 - HN VAL 94 3.125% * 0.1432% (0.34 0.02 0.02) = 0.143% QD2 LEU 67 - HN VAL 94 3.125% * 0.1167% (0.27 0.02 0.02) = 0.117% QG1 VAL 13 - HN VAL 105 3.125% * 0.1046% (0.25 0.02 0.02) = 0.105% QD1 ILE 29 - HN VAL 105 3.125% * 0.1039% (0.24 0.02 0.02) = 0.104% HG2 LYS+ 113 - HN VAL 105 3.125% * 0.0968% (0.23 0.02 0.02) = 0.097% QD1 ILE 100 - HN VAL 105 3.125% * 0.0966% (0.23 0.02 0.02) = 0.097% HG3 LYS+ 113 - HN VAL 105 3.125% * 0.0801% (0.19 0.02 0.02) = 0.080% QG2 VAL 13 - HN VAL 105 3.125% * 0.0761% (0.18 0.02 0.02) = 0.076% HG2 LYS+ 117 - HN VAL 105 3.125% * 0.0678% (0.16 0.02 0.02) = 0.068% QD2 LEU 17 - HN VAL 105 3.125% * 0.0678% (0.16 0.02 0.02) = 0.068% QD2 LEU 90 - HN VAL 105 3.125% * 0.0552% (0.13 0.02 0.02) = 0.055% HG3 LYS+ 117 - HN VAL 105 3.125% * 0.0510% (0.12 0.02 0.02) = 0.051% HG3 LYS+ 111 - HN VAL 105 3.125% * 0.0431% (0.10 0.02 0.02) = 0.043% HB ILE 101 - HN VAL 105 3.125% * 0.0358% (0.08 0.02 0.02) = 0.036% QD2 LEU 67 - HN VAL 105 3.125% * 0.0291% (0.07 0.02 0.02) = 0.029% QB ALA 93 - HN VAL 105 3.125% * 0.0162% (0.04 0.02 0.02) = 0.016% Peak 520 (8.21, 8.22, 121.46 ppm): 2 diagonal assignments: * HN VAL 94 - HN VAL 94 (0.93) kept HN VAL 105 - HN VAL 105 (0.24) kept Peak 521 (4.34, 8.22, 121.46 ppm): 24 chemical-shift based assignments, quality = 0.93, support = 2.3, residual support = 11.7: * O HA VAL 94 - HN VAL 94 4.167% * 86.3079% (0.99 10.0 2.38 12.46) = 86.308% kept HA VAL 73 - HN VAL 94 4.167% * 6.3961% (0.95 1.0 1.55 1.03) = 6.396% kept HD3 PRO 52 - HN VAL 94 4.167% * 3.1936% (0.36 1.0 2.03 20.40) = 3.194% kept HA VAL 73 - HN VAL 105 4.167% * 1.5195% (0.24 1.0 1.47 1.06) = 1.520% kept HD3 PRO 52 - HN VAL 105 4.167% * 1.5097% (0.09 1.0 3.85 15.14) = 1.510% kept HA PRO 112 - HN VAL 94 4.167% * 0.6517% (0.37 1.0 0.40 0.02) = 0.652% HB THR 61 - HN VAL 94 4.167% * 0.0855% (0.98 1.0 0.02 0.02) = 0.086% HA HIS+ 3 - HN VAL 94 4.167% * 0.0593% (0.68 1.0 0.02 0.02) = 0.059% HA1 GLY 26 - HN VAL 94 4.167% * 0.0489% (0.56 1.0 0.02 0.02) = 0.049% HA MET 1 - HN VAL 94 4.167% * 0.0387% (0.44 1.0 0.02 0.02) = 0.039% HA LYS+ 117 - HN VAL 94 4.167% * 0.0294% (0.34 1.0 0.02 0.02) = 0.029% HA VAL 94 - HN VAL 105 4.167% * 0.0215% (0.25 1.0 0.02 0.39) = 0.022% HA2 GLY 26 - HN VAL 94 4.167% * 0.0215% (0.25 1.0 0.02 0.02) = 0.022% HB THR 61 - HN VAL 105 4.167% * 0.0214% (0.24 1.0 0.02 0.02) = 0.021% HB3 HIS+ 4 - HN VAL 94 4.167% * 0.0151% (0.17 1.0 0.02 0.02) = 0.015% HA ILE 29 - HN VAL 94 4.167% * 0.0151% (0.17 1.0 0.02 0.02) = 0.015% HA HIS+ 3 - HN VAL 105 4.167% * 0.0148% (0.17 1.0 0.02 0.02) = 0.015% HA1 GLY 26 - HN VAL 105 4.167% * 0.0122% (0.14 1.0 0.02 0.02) = 0.012% HA MET 1 - HN VAL 105 4.167% * 0.0097% (0.11 1.0 0.02 0.02) = 0.010% HA PRO 112 - HN VAL 105 4.167% * 0.0081% (0.09 1.0 0.02 0.02) = 0.008% HA LYS+ 117 - HN VAL 105 4.167% * 0.0073% (0.08 1.0 0.02 0.02) = 0.007% HA2 GLY 26 - HN VAL 105 4.167% * 0.0054% (0.06 1.0 0.02 0.02) = 0.005% HB3 HIS+ 4 - HN VAL 105 4.167% * 0.0038% (0.04 1.0 0.02 0.02) = 0.004% HA ILE 29 - HN VAL 105 4.167% * 0.0038% (0.04 1.0 0.02 0.02) = 0.004% Peak 522 (4.55, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.279, support = 1.75, residual support = 9.75: HD3 PRO 52 - HN VAL 94 6.250% * 33.1256% (0.24 2.03 20.40) = 33.126% kept HA LYS+ 72 - HN VAL 94 6.250% * 22.1049% (0.60 0.54 1.73) = 22.105% kept HA VAL 73 - HN VAL 94 6.250% * 18.4679% (0.18 1.55 1.03) = 18.468% kept HD3 PRO 52 - HN VAL 105 6.250% * 15.6591% (0.06 3.85 15.14) = 15.659% kept HA VAL 73 - HN VAL 105 6.250% * 4.3874% (0.04 1.47 1.06) = 4.387% kept HA LYS+ 72 - HN VAL 105 6.250% * 1.7300% (0.15 0.17 0.02) = 1.730% kept HA THR 79 - HN VAL 94 6.250% * 1.2106% (0.89 0.02 0.02) = 1.211% kept HA LEU 17 - HN VAL 94 6.250% * 1.1709% (0.86 0.02 0.02) = 1.171% kept HA GLU- 10 - HN VAL 94 6.250% * 0.7642% (0.56 0.02 0.02) = 0.764% HA THR 79 - HN VAL 105 6.250% * 0.3022% (0.22 0.02 0.02) = 0.302% HA LEU 17 - HN VAL 105 6.250% * 0.2923% (0.21 0.02 0.02) = 0.292% HA LYS+ 78 - HN VAL 94 6.250% * 0.2671% (0.20 0.02 0.02) = 0.267% HA LEU 9 - HN VAL 94 6.250% * 0.2083% (0.15 0.02 0.02) = 0.208% HA GLU- 10 - HN VAL 105 6.250% * 0.1908% (0.14 0.02 0.02) = 0.191% HA LYS+ 78 - HN VAL 105 6.250% * 0.0667% (0.05 0.02 0.02) = 0.067% HA LEU 9 - HN VAL 105 6.250% * 0.0520% (0.04 0.02 0.02) = 0.052% Peak 523 (2.88, 8.22, 121.46 ppm): 6 chemical-shift based assignments, quality = 0.694, support = 2.58, residual support = 18.5: HD3 PRO 52 - HN VAL 94 16.667% * 67.0566% (0.93 2.03 20.40) = 67.057% kept HD3 PRO 52 - HN VAL 105 16.667% * 31.6989% (0.23 3.85 15.14) = 31.699% kept HA1 GLY 58 - HN VAL 94 16.667% * 0.5117% (0.72 0.02 0.02) = 0.512% HB2 HIS+ 98 - HN VAL 94 16.667% * 0.4841% (0.68 0.02 0.12) = 0.484% HA1 GLY 58 - HN VAL 105 16.667% * 0.1278% (0.18 0.02 0.02) = 0.128% HB2 HIS+ 98 - HN VAL 105 16.667% * 0.1209% (0.17 0.02 0.02) = 0.121% Peak 524 (1.76, 8.22, 121.46 ppm): 18 chemical-shift based assignments, quality = 0.943, support = 2.34, residual support = 12.4: * O HB VAL 94 - HN VAL 94 5.556% * 94.9232% (0.99 10.0 2.38 12.46) = 94.923% kept HD3 PRO 52 - HN VAL 94 5.556% * 2.1243% (0.22 1.0 2.03 20.40) = 2.124% kept HD3 PRO 52 - HN VAL 105 5.556% * 1.0042% (0.05 1.0 3.85 15.14) = 1.004% kept HG2 LYS+ 108 - HN VAL 94 5.556% * 0.9033% (0.56 1.0 0.34 0.68) = 0.903% HB3 ARG+ 53 - HN VAL 94 5.556% * 0.6839% (0.52 1.0 0.27 0.02) = 0.684% HB2 HIS+ 7 - HN VAL 94 5.556% * 0.0947% (0.99 1.0 0.02 0.02) = 0.095% HB2 ARG+ 84 - HN VAL 94 5.556% * 0.0941% (0.98 1.0 0.02 0.02) = 0.094% HB3 GLU- 50 - HN VAL 94 5.556% * 0.0293% (0.31 1.0 0.02 0.02) = 0.029% HB VAL 94 - HN VAL 105 5.556% * 0.0237% (0.25 1.0 0.02 0.39) = 0.024% HB2 HIS+ 7 - HN VAL 105 5.556% * 0.0236% (0.25 1.0 0.02 0.02) = 0.024% HB2 ARG+ 84 - HN VAL 105 5.556% * 0.0235% (0.24 1.0 0.02 0.02) = 0.023% HB3 PRO 116 - HN VAL 94 5.556% * 0.0166% (0.17 1.0 0.02 0.02) = 0.017% HG2 PRO 31 - HN VAL 94 5.556% * 0.0146% (0.15 1.0 0.02 0.02) = 0.015% HG2 LYS+ 108 - HN VAL 105 5.556% * 0.0134% (0.14 1.0 0.02 0.02) = 0.013% HB3 ARG+ 53 - HN VAL 105 5.556% * 0.0125% (0.13 1.0 0.02 0.02) = 0.012% HB3 GLU- 50 - HN VAL 105 5.556% * 0.0073% (0.08 1.0 0.02 0.02) = 0.007% HB3 PRO 116 - HN VAL 105 5.556% * 0.0042% (0.04 1.0 0.02 0.02) = 0.004% HG2 PRO 31 - HN VAL 105 5.556% * 0.0037% (0.04 1.0 0.02 0.02) = 0.004% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 527 (1.98, 8.82, 121.40 ppm): 10 chemical-shift based assignments, quality = 0.42, support = 0.994, residual support = 11.2: HD3 PRO 52 - HN LYS+ 32 10.000% * 73.9144% (0.34 1.32 15.09) = 73.914% kept HB2 LYS+ 108 - HN LYS+ 32 10.000% * 11.1461% (0.89 0.08 0.02) = 11.146% kept HB3 GLU- 109 - HN LYS+ 32 10.000% * 6.6266% (0.45 0.09 0.02) = 6.627% kept HG3 PRO 104 - HN LYS+ 32 10.000% * 3.0259% (0.92 0.02 0.02) = 3.026% kept HB VAL 122 - HN LYS+ 32 10.000% * 1.3476% (0.41 0.02 0.02) = 1.348% kept HB VAL 13 - HN LYS+ 32 10.000% * 1.1181% (0.34 0.02 0.02) = 1.118% kept HG3 PRO 116 - HN LYS+ 32 10.000% * 1.0117% (0.31 0.02 0.02) = 1.012% kept HG2 PRO 86 - HN LYS+ 32 10.000% * 0.7298% (0.22 0.02 0.02) = 0.730% HB2 HIS+ 14 - HN LYS+ 32 10.000% * 0.5741% (0.17 0.02 0.02) = 0.574% HB VAL 105 - HN LYS+ 32 10.000% * 0.5058% (0.15 0.02 0.02) = 0.506% Peak 528 (1.58, 8.82, 121.40 ppm): 13 chemical-shift based assignments, quality = 0.875, support = 2.63, residual support = 13.9: * O HB2 PRO 31 - HN LYS+ 32 7.692% * 54.6493% (1.00 10.0 2.61 7.15) = 54.649% kept O HB3 LYS+ 32 - HN LYS+ 32 7.692% * 41.7645% (0.76 10.0 2.77 22.96) = 41.765% kept HD3 LYS+ 32 - HN LYS+ 32 7.692% * 1.7922% (0.28 1.0 2.36 22.96) = 1.792% kept HG LEU 17 - HN LYS+ 32 7.692% * 1.0427% (0.86 1.0 0.44 0.42) = 1.043% kept HD3 PRO 52 - HN LYS+ 32 7.692% * 0.5303% (0.15 1.0 1.32 15.09) = 0.530% HG3 LYS+ 60 - HN LYS+ 32 7.692% * 0.0504% (0.92 1.0 0.02 0.02) = 0.050% HB ILE 19 - HN LYS+ 32 7.692% * 0.0490% (0.89 1.0 0.02 0.02) = 0.049% HD3 LYS+ 60 - HN LYS+ 32 7.692% * 0.0438% (0.80 1.0 0.02 0.02) = 0.044% HB3 LEU 90 - HN LYS+ 32 7.692% * 0.0205% (0.37 1.0 0.02 0.02) = 0.021% HB3 LEU 9 - HN LYS+ 32 7.692% * 0.0205% (0.37 1.0 0.02 0.02) = 0.021% HG13 ILE 29 - HN LYS+ 32 7.692% * 0.0152% (0.28 1.0 0.02 0.02) = 0.015% HB3 LEU 17 - HN LYS+ 32 7.692% * 0.0108% (0.20 1.0 0.02 0.42) = 0.011% QG2 THR 24 - HN LYS+ 32 7.692% * 0.0108% (0.20 1.0 0.02 0.02) = 0.011% Peak 529 (4.46, 8.82, 121.40 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 2.8, residual support = 22.6: * O HA LYS+ 32 - HN LYS+ 32 8.333% * 97.3741% (0.96 10.0 2.85 22.96) = 97.374% kept HD3 PRO 52 - HN LYS+ 32 8.333% * 1.9387% (0.29 1.0 1.32 15.09) = 1.939% kept HA ILE 100 - HN LYS+ 32 8.333% * 0.1009% (1.00 1.0 0.02 0.02) = 0.101% HA ILE 101 - HN LYS+ 32 8.333% * 0.1007% (0.99 1.0 0.02 0.02) = 0.101% HA PRO 86 - HN LYS+ 32 8.333% * 0.1000% (0.99 1.0 0.02 0.02) = 0.100% HA ALA 103 - HN LYS+ 32 8.333% * 0.0954% (0.94 1.0 0.02 0.02) = 0.095% HA GLU- 50 - HN LYS+ 32 8.333% * 0.0931% (0.92 1.0 0.02 0.02) = 0.093% HA VAL 99 - HN LYS+ 32 8.333% * 0.0808% (0.80 1.0 0.02 0.02) = 0.081% HA VAL 73 - HN LYS+ 32 8.333% * 0.0645% (0.64 1.0 0.02 0.02) = 0.065% HA ASN 76 - HN LYS+ 32 8.333% * 0.0225% (0.22 1.0 0.02 0.02) = 0.022% HB THR 24 - HN LYS+ 32 8.333% * 0.0156% (0.15 1.0 0.02 0.02) = 0.016% HA LYS+ 111 - HN LYS+ 32 8.333% * 0.0137% (0.13 1.0 0.02 0.02) = 0.014% Peak 530 (4.73, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.659, support = 2.19, residual support = 6.9: * O HA PRO 31 - HN LYS+ 32 14.286% * 92.9211% (0.68 10.0 2.22 7.15) = 92.921% kept HA2 GLY 30 - HN LYS+ 32 14.286% * 5.2598% (0.41 1.0 1.89 0.56) = 5.260% kept HD3 PRO 52 - HN LYS+ 32 14.286% * 1.4567% (0.16 1.0 1.32 15.09) = 1.457% kept HA HIS+ 7 - HN LYS+ 32 14.286% * 0.1326% (0.98 1.0 0.02 0.02) = 0.133% HA MET 118 - HN LYS+ 32 14.286% * 0.0820% (0.60 1.0 0.02 0.02) = 0.082% HA HIS+ 5 - HN LYS+ 32 14.286% * 0.0766% (0.56 1.0 0.02 0.02) = 0.077% HA VAL 40 - HN LYS+ 32 14.286% * 0.0712% (0.52 1.0 0.02 0.02) = 0.071% Peak 531 (8.99, 8.82, 121.40 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 0.528, residual support = 0.336: HN LEU 17 - HN LYS+ 32 50.000% * 78.5768% (0.37 0.60 0.42) = 78.577% kept HN MET 97 - HN LYS+ 32 50.000% * 21.4232% (0.22 0.27 0.02) = 21.423% kept Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 532 (7.31, 8.82, 121.40 ppm): 8 chemical-shift based assignments, quality = 0.675, support = 1.91, residual support = 11.1: QD PHE 34 - HN LYS+ 32 12.500% * 31.5053% (0.86 1.98 12.58) = 31.505% kept HE21 GLN 16 - HN LYS+ 32 12.500% * 24.4360% (0.93 1.43 10.54) = 24.436% kept QE PHE 34 - HN LYS+ 32 12.500% * 18.3404% (0.41 2.43 12.58) = 18.340% kept HZ PHE 34 - HN LYS+ 32 12.500% * 17.9246% (0.41 2.37 12.58) = 17.925% kept HZ2 TRP 51 - HN LYS+ 32 12.500% * 6.9063% (0.41 0.91 0.33) = 6.906% kept HN ARG+ 84 - HN LYS+ 32 12.500% * 0.3547% (0.96 0.02 0.02) = 0.355% HN VAL 47 - HN LYS+ 32 12.500% * 0.3392% (0.92 0.02 0.02) = 0.339% HN ILE 48 - HN LYS+ 32 12.500% * 0.1933% (0.52 0.02 0.23) = 0.193% Peak 535 (0.94, 8.31, 121.53 ppm): 12 chemical-shift based assignments, quality = 0.547, support = 1.76, residual support = 3.2: * QG2 VAL 99 - HN VAL 99 8.333% * 50.6796% (0.44 3.01 5.50) = 50.680% kept HG12 ILE 68 - HN VAL 99 8.333% * 17.5956% (0.81 0.57 0.32) = 17.596% kept HG LEU 74 - HN VAL 99 8.333% * 9.2476% (0.61 0.40 0.02) = 9.248% kept QD1 LEU 17 - HN VAL 99 8.333% * 8.7334% (0.85 0.27 0.02) = 8.733% kept QD1 ILE 100 - HN VAL 99 8.333% * 5.5305% (0.12 1.18 6.27) = 5.530% kept QG1 VAL 105 - HN VAL 99 8.333% * 5.0943% (0.87 0.15 0.02) = 5.094% kept HG12 ILE 29 - HN VAL 99 8.333% * 0.6681% (0.87 0.02 0.02) = 0.668% QG2 VAL 62 - HN VAL 99 8.333% * 0.6549% (0.85 0.02 0.02) = 0.655% QG2 ILE 29 - HN VAL 99 8.333% * 0.6209% (0.81 0.02 0.02) = 0.621% HG3 LYS+ 63 - HN VAL 99 8.333% * 0.5543% (0.72 0.02 0.02) = 0.554% HD3 LYS+ 120 - HN VAL 99 8.333% * 0.3104% (0.41 0.02 0.02) = 0.310% QG2 VAL 73 - HN VAL 99 8.333% * 0.3104% (0.41 0.02 0.02) = 0.310% Peak 536 (2.18, 8.31, 121.53 ppm): 12 chemical-shift based assignments, quality = 0.712, support = 0.748, residual support = 1.09: HD3 PRO 52 - HN VAL 99 8.333% * 25.0984% (0.43 1.44 3.23) = 25.098% kept HG3 GLN 16 - HN VAL 99 8.333% * 23.5898% (0.78 0.74 0.61) = 23.590% kept HG2 GLN 16 - HN VAL 99 8.333% * 21.6223% (0.89 0.60 0.61) = 21.622% kept HG2 GLN 102 - HN VAL 99 8.333% * 13.3647% (0.90 0.37 0.02) = 13.365% kept HB3 PRO 104 - HN VAL 99 8.333% * 8.7007% (0.87 0.24 0.02) = 8.701% kept HG2 PRO 104 - HN VAL 99 8.333% * 5.6790% (0.58 0.24 0.02) = 5.679% kept HB2 ASP- 82 - HN VAL 99 8.333% * 0.7363% (0.90 0.02 0.02) = 0.736% HG2 MET 126 - HN VAL 99 8.333% * 0.3592% (0.44 0.02 0.02) = 0.359% HB3 GLU- 75 - HN VAL 99 8.333% * 0.2604% (0.32 0.02 0.02) = 0.260% HB2 LYS+ 113 - HN VAL 99 8.333% * 0.2278% (0.28 0.02 0.02) = 0.228% HA1 GLY 58 - HN VAL 99 8.333% * 0.2153% (0.26 0.02 0.02) = 0.215% HG3 GLU- 54 - HN VAL 99 8.333% * 0.1460% (0.18 0.02 0.02) = 0.146% Peak 537 (4.90, 8.31, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.267, support = 2.6, residual support = 8.72: * O HA HIS+ 98 - HN VAL 99 20.000% * 92.1642% (0.25 10.0 2.79 9.46) = 92.164% kept HA GLN 102 - HN VAL 99 20.000% * 3.5490% (0.37 1.0 0.52 0.02) = 3.549% kept HA SER 69 - HN VAL 99 20.000% * 3.0922% (0.58 1.0 0.29 0.02) = 3.092% kept HA ALA 33 - HN VAL 99 20.000% * 1.0583% (0.37 1.0 0.16 0.02) = 1.058% kept HA ILE 19 - HN VAL 99 20.000% * 0.1363% (0.37 1.0 0.02 0.02) = 0.136% Peak 538 (3.15, 8.31, 121.53 ppm): 11 chemical-shift based assignments, quality = 0.767, support = 2.08, residual support = 5.6: * HB3 HIS+ 98 - HN VAL 99 9.091% * 49.1696% (0.69 3.18 9.46) = 49.170% kept HD3 PRO 52 - HN VAL 99 9.091% * 29.0858% (0.90 1.44 3.23) = 29.086% kept HD3 PRO 35 - HN VAL 99 9.091% * 9.9342% (0.90 0.49 0.02) = 9.934% kept HB3 PHE 34 - HN VAL 99 9.091% * 6.9682% (0.55 0.57 0.10) = 6.968% kept HD2 ARG+ 53 - HN VAL 99 9.091% * 4.1815% (0.87 0.21 0.02) = 4.182% kept HD3 ARG+ 84 - HN VAL 99 9.091% * 0.1249% (0.28 0.02 0.02) = 0.125% HE3 LYS+ 117 - HN VAL 99 9.091% * 0.1249% (0.28 0.02 0.02) = 0.125% HE3 LYS+ 108 - HN VAL 99 9.091% * 0.1249% (0.28 0.02 0.02) = 0.125% HE3 LYS+ 72 - HN VAL 99 9.091% * 0.1125% (0.25 0.02 0.02) = 0.112% HA1 GLY 58 - HN VAL 99 9.091% * 0.0936% (0.21 0.02 0.02) = 0.094% HE3 LYS+ 81 - HN VAL 99 9.091% * 0.0801% (0.18 0.02 0.02) = 0.080% Peak 539 (2.89, 8.31, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 2.56, residual support = 7.27: * HB2 HIS+ 98 - HN VAL 99 33.333% * 65.0821% (0.72 3.18 9.46) = 65.082% kept HD3 PRO 52 - HN VAL 99 33.333% * 34.5491% (0.85 1.44 3.23) = 34.549% kept HA1 GLY 58 - HN VAL 99 33.333% * 0.3688% (0.65 0.02 0.02) = 0.369% Peak 540 (1.68, 8.31, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.889, support = 2.0, residual support = 5.45: * O HB VAL 99 - HN VAL 99 10.000% * 98.1920% (0.90 10.0 2.02 5.50) = 98.192% kept HD3 PRO 52 - HN VAL 99 10.000% * 1.3240% (0.17 1.0 1.44 3.23) = 1.324% kept HD3 LYS+ 55 - HN VAL 99 10.000% * 0.0982% (0.90 1.0 0.02 0.02) = 0.098% HB3 GLU- 18 - HN VAL 99 10.000% * 0.0852% (0.78 1.0 0.02 0.02) = 0.085% HB2 GLU- 18 - HN VAL 99 10.000% * 0.0820% (0.75 1.0 0.02 0.02) = 0.082% HB3 MET 126 - HN VAL 99 10.000% * 0.0635% (0.58 1.0 0.02 0.02) = 0.064% HG2 LYS+ 66 - HN VAL 99 10.000% * 0.0635% (0.58 1.0 0.02 0.02) = 0.064% HD3 LYS+ 66 - HN VAL 99 10.000% * 0.0478% (0.44 1.0 0.02 0.02) = 0.048% HB2 HIS+ 8 - HN VAL 99 10.000% * 0.0219% (0.20 1.0 0.02 0.02) = 0.022% HG3 ARG+ 84 - HN VAL 99 10.000% * 0.0219% (0.20 1.0 0.02 0.02) = 0.022% Peak 541 (0.58, 8.31, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.509, support = 0.425, residual support = 0.718: QD1 ILE 101 - HN VAL 99 50.000% * 63.5493% (0.41 0.56 0.90) = 63.549% kept QD1 LEU 23 - HN VAL 99 50.000% * 36.4507% (0.69 0.19 0.41) = 36.451% kept Peak 542 (4.98, 8.31, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.415, support = 0.326, residual support = 0.277: HA ILE 68 - HN VAL 99 50.000% * 81.0154% (0.48 0.35 0.32) = 81.015% kept HA PHE 34 - HN VAL 99 50.000% * 18.9846% (0.16 0.24 0.10) = 18.985% kept Not enough support, support cutoff is 0.35 Peak unassigned. 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): 3 diagonal assignments: * HN LYS+ 110 - HN LYS+ 110 (0.86) kept HN HIS+ 5 - HN HIS+ 5 (0.59) kept HE22 GLN 16 - HE22 GLN 16 (0.12) kept Peak 546 (1.61, 8.09, 121.23 ppm): 36 chemical-shift based assignments, quality = 0.485, support = 1.95, residual support = 13.7: * HG3 LYS+ 110 - HN LYS+ 110 2.778% * 23.6235% (0.87 1.61 2.14) = 23.624% kept HG2 LYS+ 110 - HN LYS+ 110 2.778% * 20.7383% (0.87 1.42 2.14) = 20.738% kept HB3 LEU 17 - HE22 GLN 16 2.778% * 13.2823% (0.25 3.17 22.84) = 13.282% kept HD3 LYS+ 32 - HE22 GLN 16 2.778% * 11.7571% (0.23 3.02 10.54) = 11.757% kept HB2 LEU 67 - HE22 GLN 16 2.778% * 6.2568% (0.13 2.96 15.05) = 6.257% kept HB3 LYS+ 32 - HE22 GLN 16 2.778% * 4.1578% (0.11 2.33 10.54) = 4.158% kept HG3 LYS+ 78 - HE22 GLN 16 2.778% * 3.4788% (0.21 1.00 0.37) = 3.479% kept HD3 PRO 52 - HE22 GLN 16 2.778% * 2.7187% (0.04 3.97 258.54) = 2.719% kept HB ILE 100 - HE22 GLN 16 2.778% * 2.6471% (0.14 1.16 0.38) = 2.647% kept HG2 LYS+ 110 - HE22 GLN 16 2.778% * 2.1033% (0.26 0.49 0.10) = 2.103% kept HG3 LYS+ 110 - HE22 GLN 16 2.778% * 2.1024% (0.26 0.48 0.10) = 2.102% kept HD3 PRO 52 - HN HIS+ 5 2.778% * 1.5710% (0.10 0.92 0.10) = 1.571% kept HG12 ILE 101 - HE22 GLN 16 2.778% * 1.5094% (0.13 0.71 0.46) = 1.509% kept HD3 PRO 52 - HN LYS+ 110 2.778% * 0.8284% (0.14 0.36 0.02) = 0.828% HB3 LEU 17 - HN LYS+ 110 2.778% * 0.2826% (0.84 0.02 0.02) = 0.283% HD3 LYS+ 32 - HN LYS+ 110 2.778% * 0.2626% (0.78 0.02 0.02) = 0.263% HG3 LYS+ 78 - HN LYS+ 110 2.778% * 0.2345% (0.70 0.02 0.02) = 0.234% HG3 LYS+ 110 - HN HIS+ 5 2.778% * 0.2157% (0.64 0.02 0.02) = 0.216% HG2 LYS+ 110 - HN HIS+ 5 2.778% * 0.2153% (0.64 0.02 0.02) = 0.215% HB3 LEU 17 - HN HIS+ 5 2.778% * 0.2082% (0.62 0.02 0.02) = 0.208% HD3 LYS+ 32 - HN HIS+ 5 2.778% * 0.1935% (0.58 0.02 0.02) = 0.193% HG3 LYS+ 78 - HN HIS+ 5 2.778% * 0.1727% (0.51 0.02 0.02) = 0.173% HB ILE 100 - HN LYS+ 110 2.778% * 0.1541% (0.46 0.02 0.02) = 0.154% HG12 ILE 101 - HN LYS+ 110 2.778% * 0.1425% (0.42 0.02 0.02) = 0.143% HB2 LEU 67 - HN LYS+ 110 2.778% * 0.1425% (0.42 0.02 0.02) = 0.143% HB3 LYS+ 32 - HN LYS+ 110 2.778% * 0.1204% (0.36 0.02 0.02) = 0.120% HG LEU 23 - HN LYS+ 110 2.778% * 0.1204% (0.36 0.02 0.02) = 0.120% HB ILE 100 - HN HIS+ 5 2.778% * 0.1135% (0.34 0.02 0.02) = 0.113% HD2 LYS+ 120 - HN LYS+ 110 2.778% * 0.1099% (0.33 0.02 0.02) = 0.110% HG12 ILE 101 - HN HIS+ 5 2.778% * 0.1050% (0.31 0.02 0.02) = 0.105% HB2 LEU 67 - HN HIS+ 5 2.778% * 0.1050% (0.31 0.02 0.02) = 0.105% HG LEU 23 - HN HIS+ 5 2.778% * 0.0887% (0.26 0.02 0.02) = 0.089% HB3 LYS+ 32 - HN HIS+ 5 2.778% * 0.0887% (0.26 0.02 0.02) = 0.089% HD2 LYS+ 120 - HN HIS+ 5 2.778% * 0.0810% (0.24 0.02 0.02) = 0.081% HG LEU 23 - HE22 GLN 16 2.778% * 0.0357% (0.11 0.02 13.83) = 0.036% HD2 LYS+ 120 - HE22 GLN 16 2.778% * 0.0326% (0.10 0.02 0.15) = 0.033% Peak 547 (8.07, 8.08, 121.15 ppm): 3 diagonal assignments: * HN HIS+ 5 - HN HIS+ 5 (0.83) kept HN LYS+ 110 - HN LYS+ 110 (0.68) kept HE22 GLN 16 - HE22 GLN 16 (0.15) kept Peak 548 (2.21, 8.08, 121.15 ppm): 42 chemical-shift based assignments, quality = 0.501, support = 2.1, residual support = 39.9: * HG3 GLU- 109 - HN LYS+ 110 2.381% * 41.6765% (0.93 1.0 2.43 4.52) = 41.677% kept O HG2 GLN 16 - HE22 GLN 16 2.381% * 14.3403% (0.04 10.0 3.45 35.12) = 14.340% kept HD3 PRO 52 - HE22 GLN 16 2.381% * 10.4302% (0.14 1.0 3.97 258.54) = 10.430% kept HD3 PRO 52 - HN HIS+ 5 2.381% * 7.4276% (0.44 1.0 0.92 0.10) = 7.428% kept HG3 GLU- 54 - HE22 GLN 16 2.381% * 3.3204% (0.27 1.0 0.68 1.19) = 3.320% kept HD3 PRO 52 - HN LYS+ 110 2.381% * 3.2240% (0.49 1.0 0.36 0.02) = 3.224% kept HA1 GLY 58 - HN HIS+ 5 2.381% * 2.5786% (0.30 1.0 0.46 0.02) = 2.579% kept HB3 PRO 52 - HE22 GLN 16 2.381% * 2.3132% (0.15 1.0 0.83 258.54) = 2.313% kept HA1 GLY 58 - HE22 GLN 16 2.381% * 1.7418% (0.10 1.0 0.95 1.21) = 1.742% kept HG3 GLU- 109 - HE22 GLN 16 2.381% * 1.6485% (0.27 1.0 0.33 0.02) = 1.648% kept HG3 GLU- 107 - HE22 GLN 16 2.381% * 1.6082% (0.24 1.0 0.36 0.25) = 1.608% kept HG3 GLU- 75 - HE22 GLN 16 2.381% * 1.5808% (0.09 1.0 0.97 0.02) = 1.581% kept HG3 GLU- 107 - HN LYS+ 110 2.381% * 1.1404% (0.82 1.0 0.08 0.02) = 1.140% kept HB2 LYS+ 113 - HE22 GLN 16 2.381% * 1.0823% (0.23 1.0 0.26 0.02) = 1.082% kept HG3 MET 118 - HE22 GLN 16 2.381% * 0.8237% (0.19 1.0 0.24 0.71) = 0.824% HG3 MET 126 - HN LYS+ 110 2.381% * 0.3551% (0.97 1.0 0.02 0.02) = 0.355% HG3 GLU- 54 - HN LYS+ 110 2.381% * 0.3344% (0.91 1.0 0.02 0.02) = 0.334% HG3 MET 126 - HN HIS+ 5 2.381% * 0.3179% (0.87 1.0 0.02 0.02) = 0.318% HB2 GLU- 50 - HN LYS+ 110 2.381% * 0.3143% (0.86 1.0 0.02 0.02) = 0.314% HG3 GLU- 109 - HN HIS+ 5 2.381% * 0.3067% (0.83 1.0 0.02 0.02) = 0.307% HG3 GLU- 54 - HN HIS+ 5 2.381% * 0.2993% (0.81 1.0 0.02 0.02) = 0.299% HB2 LYS+ 113 - HN LYS+ 110 2.381% * 0.2901% (0.79 1.0 0.02 0.02) = 0.290% HB2 GLU- 50 - HN HIS+ 5 2.381% * 0.2813% (0.77 1.0 0.02 0.02) = 0.281% HG3 GLU- 107 - HN HIS+ 5 2.381% * 0.2709% (0.74 1.0 0.02 0.02) = 0.271% HB2 LYS+ 113 - HN HIS+ 5 2.381% * 0.2597% (0.71 1.0 0.02 0.02) = 0.260% HG3 MET 118 - HN LYS+ 110 2.381% * 0.2344% (0.64 1.0 0.02 0.02) = 0.234% HG2 MET 126 - HN LYS+ 110 2.381% * 0.2197% (0.60 1.0 0.02 0.02) = 0.220% HG3 MET 118 - HN HIS+ 5 2.381% * 0.2098% (0.57 1.0 0.02 0.02) = 0.210% HG2 MET 126 - HN HIS+ 5 2.381% * 0.1967% (0.54 1.0 0.02 0.02) = 0.197% HB3 PRO 52 - HN LYS+ 110 2.381% * 0.1906% (0.52 1.0 0.02 0.02) = 0.191% HB3 PRO 52 - HN HIS+ 5 2.381% * 0.1706% (0.46 1.0 0.02 0.10) = 0.171% HA1 GLY 58 - HN LYS+ 110 2.381% * 0.1250% (0.34 1.0 0.02 0.02) = 0.125% HG3 GLU- 75 - HN LYS+ 110 2.381% * 0.1118% (0.30 1.0 0.02 0.02) = 0.112% HG3 MET 126 - HE22 GLN 16 2.381% * 0.1039% (0.28 1.0 0.02 0.02) = 0.104% HG3 GLU- 75 - HN HIS+ 5 2.381% * 0.1001% (0.27 1.0 0.02 0.02) = 0.100% HB2 GLU- 50 - HE22 GLN 16 2.381% * 0.0919% (0.25 1.0 0.02 1.55) = 0.092% HG2 MET 126 - HE22 GLN 16 2.381% * 0.0643% (0.17 1.0 0.02 0.02) = 0.064% HB3 PRO 104 - HN LYS+ 110 2.381% * 0.0559% (0.15 1.0 0.02 0.02) = 0.056% HB3 PRO 104 - HN HIS+ 5 2.381% * 0.0500% (0.14 1.0 0.02 0.02) = 0.050% HG2 GLN 16 - HN LYS+ 110 2.381% * 0.0490% (0.13 1.0 0.02 0.10) = 0.049% HG2 GLN 16 - HN HIS+ 5 2.381% * 0.0439% (0.12 1.0 0.02 0.02) = 0.044% HB3 PRO 104 - HE22 GLN 16 2.381% * 0.0163% (0.04 1.0 0.02 0.02) = 0.016% Peak 549 (4.22, 8.08, 121.15 ppm): 51 chemical-shift based assignments, quality = 0.774, support = 1.53, residual support = 7.49: O HA GLU- 109 - HN LYS+ 110 1.961% * 45.9128% (0.72 10.0 1.88 4.52) = 45.913% kept * O HA LYS+ 110 - HN LYS+ 110 1.961% * 44.4869% (0.99 10.0 1.32 2.14) = 44.487% kept HD3 PRO 52 - HE22 GLN 16 1.961% * 1.7270% (0.13 1.0 3.97 258.54) = 1.727% kept HD3 PRO 52 - HN HIS+ 5 1.961% * 1.2298% (0.39 1.0 0.92 0.10) = 1.230% kept HB3 HIS+ 14 - HE22 GLN 16 1.961% * 0.9892% (0.23 1.0 1.26 2.43) = 0.989% HA ALA 42 - HE22 GLN 16 1.961% * 0.7712% (0.29 1.0 0.79 0.02) = 0.771% HA GLU- 54 - HE22 GLN 16 1.961% * 0.6147% (0.21 1.0 0.86 1.19) = 0.615% HA LYS+ 110 - HE22 GLN 16 1.961% * 0.5602% (0.29 1.0 0.57 0.10) = 0.560% HD3 PRO 52 - HN LYS+ 110 1.961% * 0.5338% (0.44 1.0 0.36 0.02) = 0.534% HA LYS+ 44 - HE22 GLN 16 1.961% * 0.5273% (0.05 1.0 2.85 6.79) = 0.527% HA VAL 73 - HE22 GLN 16 1.961% * 0.4093% (0.10 1.0 1.21 1.72) = 0.409% HB3 SER 49 - HE22 GLN 16 1.961% * 0.3720% (0.29 1.0 0.38 4.29) = 0.372% HA SER 49 - HE22 GLN 16 1.961% * 0.2849% (0.22 1.0 0.38 4.29) = 0.285% HA GLU- 109 - HE22 GLN 16 1.961% * 0.2349% (0.21 1.0 0.33 0.02) = 0.235% HA ASP- 82 - HE22 GLN 16 1.961% * 0.1017% (0.13 1.0 0.23 0.02) = 0.102% HB3 SER 49 - HN LYS+ 110 1.961% * 0.0671% (0.98 1.0 0.02 0.02) = 0.067% HA ALA 42 - HN LYS+ 110 1.961% * 0.0671% (0.98 1.0 0.02 0.02) = 0.067% HA GLU- 12 - HN LYS+ 110 1.961% * 0.0667% (0.98 1.0 0.02 0.02) = 0.067% HA ALA 11 - HN LYS+ 110 1.961% * 0.0603% (0.88 1.0 0.02 0.02) = 0.060% HA LYS+ 110 - HN HIS+ 5 1.961% * 0.0602% (0.88 1.0 0.02 0.02) = 0.060% HB3 SER 49 - HN HIS+ 5 1.961% * 0.0601% (0.88 1.0 0.02 0.02) = 0.060% HA ALA 42 - HN HIS+ 5 1.961% * 0.0601% (0.88 1.0 0.02 0.02) = 0.060% HA GLU- 12 - HN HIS+ 5 1.961% * 0.0597% (0.87 1.0 0.02 0.02) = 0.060% HA ALA 11 - HN HIS+ 5 1.961% * 0.0540% (0.79 1.0 0.02 0.02) = 0.054% HB3 HIS+ 14 - HN LYS+ 110 1.961% * 0.0539% (0.79 1.0 0.02 0.02) = 0.054% HA SER 49 - HN LYS+ 110 1.961% * 0.0514% (0.75 1.0 0.02 0.02) = 0.051% HA GLU- 54 - HN LYS+ 110 1.961% * 0.0488% (0.72 1.0 0.02 0.02) = 0.049% HB3 HIS+ 14 - HN HIS+ 5 1.961% * 0.0482% (0.71 1.0 0.02 0.02) = 0.048% HA SER 49 - HN HIS+ 5 1.961% * 0.0460% (0.67 1.0 0.02 0.02) = 0.046% HA GLU- 109 - HN HIS+ 5 1.961% * 0.0437% (0.64 1.0 0.02 0.02) = 0.044% HA GLU- 54 - HN HIS+ 5 1.961% * 0.0437% (0.64 1.0 0.02 0.02) = 0.044% HA HIS+ 8 - HN LYS+ 110 1.961% * 0.0408% (0.60 1.0 0.02 0.02) = 0.041% HA HIS+ 8 - HN HIS+ 5 1.961% * 0.0365% (0.54 1.0 0.02 0.02) = 0.037% HA ASP- 82 - HN LYS+ 110 1.961% * 0.0302% (0.44 1.0 0.02 0.02) = 0.030% HA ASP- 82 - HN HIS+ 5 1.961% * 0.0270% (0.40 1.0 0.02 0.02) = 0.027% HA VAL 73 - HN LYS+ 110 1.961% * 0.0231% (0.34 1.0 0.02 0.02) = 0.023% HA VAL 73 - HN HIS+ 5 1.961% * 0.0207% (0.30 1.0 0.02 0.02) = 0.021% HA GLU- 12 - HE22 GLN 16 1.961% * 0.0195% (0.29 1.0 0.02 0.02) = 0.019% HA ALA 11 - HE22 GLN 16 1.961% * 0.0176% (0.26 1.0 0.02 0.02) = 0.018% HA PRO 59 - HN LYS+ 110 1.961% * 0.0168% (0.25 1.0 0.02 0.02) = 0.017% HA PRO 59 - HN HIS+ 5 1.961% * 0.0150% (0.22 1.0 0.02 0.02) = 0.015% HA GLU- 64 - HN LYS+ 110 1.961% * 0.0150% (0.22 1.0 0.02 0.02) = 0.015% HA LYS+ 108 - HN LYS+ 110 1.961% * 0.0150% (0.22 1.0 0.02 0.02) = 0.015% HA GLU- 64 - HN HIS+ 5 1.961% * 0.0134% (0.20 1.0 0.02 0.02) = 0.013% HA LYS+ 108 - HN HIS+ 5 1.961% * 0.0134% (0.20 1.0 0.02 0.02) = 0.013% HA LYS+ 44 - HN LYS+ 110 1.961% * 0.0126% (0.19 1.0 0.02 0.02) = 0.013% HA HIS+ 8 - HE22 GLN 16 1.961% * 0.0119% (0.17 1.0 0.02 0.02) = 0.012% HA LYS+ 44 - HN HIS+ 5 1.961% * 0.0113% (0.17 1.0 0.02 0.02) = 0.011% HA PRO 59 - HE22 GLN 16 1.961% * 0.0049% (0.07 1.0 0.02 0.75) = 0.005% HA GLU- 64 - HE22 GLN 16 1.961% * 0.0044% (0.06 1.0 0.02 0.02) = 0.004% HA LYS+ 108 - HE22 GLN 16 1.961% * 0.0044% (0.06 1.0 0.02 0.38) = 0.004% Peak 550 (1.61, 8.08, 121.15 ppm): 36 chemical-shift based assignments, quality = 0.545, support = 1.93, residual support = 13.4: HG3 LYS+ 110 - HN LYS+ 110 2.778% * 23.5642% (0.98 1.61 2.14) = 23.564% kept * HG2 LYS+ 110 - HN LYS+ 110 2.778% * 20.7784% (0.99 1.42 2.14) = 20.778% kept HB3 LEU 17 - HE22 GLN 16 2.778% * 12.8308% (0.27 3.17 22.84) = 12.831% kept HD3 LYS+ 32 - HE22 GLN 16 2.778% * 11.2070% (0.25 3.02 10.54) = 11.207% kept HB2 LEU 67 - HE22 GLN 16 2.778% * 6.6649% (0.15 2.96 15.05) = 6.665% kept HB3 LYS+ 32 - HE22 GLN 16 2.778% * 3.7407% (0.11 2.33 10.54) = 3.741% kept HG3 LYS+ 78 - HE22 GLN 16 2.778% * 3.5763% (0.24 1.00 0.37) = 3.576% kept HB ILE 100 - HE22 GLN 16 2.778% * 2.8073% (0.16 1.16 0.38) = 2.807% kept HD3 PRO 52 - HE22 GLN 16 2.778% * 2.6857% (0.05 3.97 258.54) = 2.686% kept HG2 LYS+ 110 - HE22 GLN 16 2.778% * 2.0775% (0.29 0.49 0.10) = 2.077% kept HG3 LYS+ 110 - HE22 GLN 16 2.778% * 2.0674% (0.29 0.48 0.10) = 2.067% kept HD3 PRO 52 - HN HIS+ 5 2.778% * 1.9125% (0.14 0.92 0.10) = 1.913% kept HG12 ILE 101 - HE22 GLN 16 2.778% * 1.6079% (0.15 0.71 0.46) = 1.608% kept HD3 PRO 52 - HN LYS+ 110 2.778% * 0.8302% (0.16 0.36 0.02) = 0.830% HB3 LEU 17 - HN LYS+ 110 2.778% * 0.2769% (0.93 0.02 0.02) = 0.277% HG2 LYS+ 110 - HN HIS+ 5 2.778% * 0.2620% (0.88 0.02 0.02) = 0.262% HG3 LYS+ 110 - HN HIS+ 5 2.778% * 0.2614% (0.88 0.02 0.02) = 0.261% HD3 LYS+ 32 - HN LYS+ 110 2.778% * 0.2539% (0.86 0.02 0.02) = 0.254% HB3 LEU 17 - HN HIS+ 5 2.778% * 0.2479% (0.83 0.02 0.02) = 0.248% HG3 LYS+ 78 - HN LYS+ 110 2.778% * 0.2445% (0.82 0.02 0.02) = 0.245% HD3 LYS+ 32 - HN HIS+ 5 2.778% * 0.2273% (0.77 0.02 0.02) = 0.227% HG3 LYS+ 78 - HN HIS+ 5 2.778% * 0.2189% (0.74 0.02 0.02) = 0.219% HB ILE 100 - HN LYS+ 110 2.778% * 0.1657% (0.56 0.02 0.02) = 0.166% HG12 ILE 101 - HN LYS+ 110 2.778% * 0.1540% (0.52 0.02 0.02) = 0.154% HB2 LEU 67 - HN LYS+ 110 2.778% * 0.1540% (0.52 0.02 0.02) = 0.154% HB ILE 100 - HN HIS+ 5 2.778% * 0.1483% (0.50 0.02 0.02) = 0.148% HB2 LEU 67 - HN HIS+ 5 2.778% * 0.1379% (0.46 0.02 0.02) = 0.138% HG12 ILE 101 - HN HIS+ 5 2.778% * 0.1379% (0.46 0.02 0.02) = 0.138% HG LEU 23 - HN LYS+ 110 2.778% * 0.1312% (0.44 0.02 0.02) = 0.131% HD2 LYS+ 120 - HN LYS+ 110 2.778% * 0.1204% (0.41 0.02 0.02) = 0.120% HG LEU 23 - HN HIS+ 5 2.778% * 0.1175% (0.40 0.02 0.02) = 0.117% HB3 LYS+ 32 - HN LYS+ 110 2.778% * 0.1099% (0.37 0.02 0.02) = 0.110% HD2 LYS+ 120 - HN HIS+ 5 2.778% * 0.1077% (0.36 0.02 0.02) = 0.108% HB3 LYS+ 32 - HN HIS+ 5 2.778% * 0.0983% (0.33 0.02 0.02) = 0.098% HG LEU 23 - HE22 GLN 16 2.778% * 0.0384% (0.13 0.02 13.83) = 0.038% HD2 LYS+ 120 - HE22 GLN 16 2.778% * 0.0352% (0.12 0.02 0.15) = 0.035% Peak 551 (4.75, 8.08, 121.15 ppm): 24 chemical-shift based assignments, quality = 0.807, support = 1.41, residual support = 5.38: * O HA HIS+ 5 - HN HIS+ 5 4.167% * 90.8877% (0.87 10.0 1.41 2.05) = 90.888% kept HA VAL 40 - HE22 GLN 16 4.167% * 2.2374% (0.29 1.0 1.05 0.35) = 2.237% kept HA MET 118 - HE22 GLN 16 4.167% * 1.4750% (0.28 1.0 0.71 0.71) = 1.475% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 1.3172% (0.04 1.0 3.97 258.54) = 1.317% kept HA ASN 15 - HE22 GLN 16 4.167% * 1.2654% (0.05 1.0 3.39 7.29) = 1.265% kept HD3 PRO 52 - HN HIS+ 5 4.167% * 0.9380% (0.14 1.0 0.92 0.10) = 0.938% HD3 PRO 52 - HN LYS+ 110 4.167% * 0.4072% (0.15 1.0 0.36 0.02) = 0.407% HA ASP- 115 - HE22 GLN 16 4.167% * 0.3153% (0.07 1.0 0.59 0.02) = 0.315% HA VAL 40 - HN LYS+ 110 4.167% * 0.1453% (0.98 1.0 0.02 0.02) = 0.145% HA HIS+ 5 - HN LYS+ 110 4.167% * 0.1443% (0.98 1.0 0.02 0.02) = 0.144% HA MET 118 - HN LYS+ 110 4.167% * 0.1427% (0.97 1.0 0.02 0.02) = 0.143% HA VAL 40 - HN HIS+ 5 4.167% * 0.1301% (0.88 1.0 0.02 0.02) = 0.130% HA MET 118 - HN HIS+ 5 4.167% * 0.1278% (0.87 1.0 0.02 0.02) = 0.128% HA HIS+ 7 - HN LYS+ 110 4.167% * 0.0883% (0.60 1.0 0.02 0.02) = 0.088% HA HIS+ 7 - HN HIS+ 5 4.167% * 0.0791% (0.54 1.0 0.02 0.02) = 0.079% HA PRO 116 - HE22 GLN 16 4.167% * 0.0714% (0.04 1.0 0.22 0.02) = 0.071% HA HIS+ 5 - HE22 GLN 16 4.167% * 0.0422% (0.29 1.0 0.02 0.02) = 0.042% HA ASP- 115 - HN LYS+ 110 4.167% * 0.0363% (0.25 1.0 0.02 0.02) = 0.036% HA ASP- 115 - HN HIS+ 5 4.167% * 0.0325% (0.22 1.0 0.02 0.02) = 0.033% HA HIS+ 7 - HE22 GLN 16 4.167% * 0.0258% (0.17 1.0 0.02 0.02) = 0.026% HA ASN 15 - HN LYS+ 110 4.167% * 0.0255% (0.17 1.0 0.02 0.02) = 0.026% HA ASN 15 - HN HIS+ 5 4.167% * 0.0228% (0.15 1.0 0.02 0.02) = 0.023% HA PRO 116 - HN LYS+ 110 4.167% * 0.0225% (0.15 1.0 0.02 0.02) = 0.022% HA PRO 116 - HN HIS+ 5 4.167% * 0.0201% (0.14 1.0 0.02 0.02) = 0.020% Peak 552 (4.45, 8.33, 121.27 ppm): 11 chemical-shift based assignments, quality = 0.472, support = 2.62, residual support = 5.48: * O HA VAL 99 - HN VAL 99 9.091% * 91.0214% (0.49 10.0 2.72 5.50) = 91.021% kept HA ILE 100 - HN VAL 99 9.091% * 6.5553% (0.39 1.0 1.80 6.27) = 6.555% kept HD3 PRO 52 - HN VAL 99 9.091% * 1.9374% (0.14 1.0 1.44 3.23) = 1.937% kept HA GLU- 50 - HN VAL 99 9.091% * 0.0878% (0.47 1.0 0.02 0.02) = 0.088% HA ILE 101 - HN VAL 99 9.091% * 0.0760% (0.41 1.0 0.02 0.90) = 0.076% HA PRO 86 - HN VAL 99 9.091% * 0.0661% (0.35 1.0 0.02 0.02) = 0.066% HA VAL 73 - HN VAL 99 9.091% * 0.0637% (0.34 1.0 0.02 0.02) = 0.064% HA LYS+ 32 - HN VAL 99 9.091% * 0.0589% (0.32 1.0 0.02 0.02) = 0.059% HA ALA 103 - HN VAL 99 9.091% * 0.0552% (0.30 1.0 0.02 0.02) = 0.055% HB THR 24 - HN VAL 99 9.091% * 0.0408% (0.22 1.0 0.02 0.02) = 0.041% HA LYS+ 111 - HN VAL 99 9.091% * 0.0374% (0.20 1.0 0.02 0.02) = 0.037% Peak 553 (8.31, 8.33, 121.27 ppm): 1 diagonal assignment: * HN VAL 99 - HN VAL 99 (0.46) kept Peak 554 (2.02, 8.22, 121.12 ppm): 32 chemical-shift based assignments, quality = 0.75, support = 2.51, residual support = 10.3: * O HB VAL 105 - HN VAL 105 3.125% * 90.0284% (0.80 10.0 2.45 10.08) = 90.028% kept HD3 PRO 52 - HN VAL 105 3.125% * 7.8912% (0.36 1.0 3.85 15.14) = 7.891% kept HD3 PRO 52 - HN VAL 94 3.125% * 0.8017% (0.07 1.0 2.03 20.40) = 0.802% HB3 PRO 112 - HN VAL 105 3.125% * 0.1122% (1.00 1.0 0.02 0.02) = 0.112% HB2 PRO 112 - HN VAL 105 3.125% * 0.1122% (1.00 1.0 0.02 0.02) = 0.112% HG2 PRO 116 - HN VAL 105 3.125% * 0.1114% (0.99 1.0 0.02 0.02) = 0.111% HB2 LYS+ 44 - HN VAL 105 3.125% * 0.1085% (0.97 1.0 0.02 0.02) = 0.109% HG2 GLU- 64 - HN VAL 105 3.125% * 0.1038% (0.92 1.0 0.02 0.02) = 0.104% HB3 GLU- 45 - HN VAL 105 3.125% * 0.0900% (0.80 1.0 0.02 0.02) = 0.090% HB2 HIS+ 14 - HN VAL 105 3.125% * 0.0859% (0.76 1.0 0.02 0.02) = 0.086% HG2 PRO 86 - HN VAL 105 3.125% * 0.0772% (0.69 1.0 0.02 0.02) = 0.077% HB3 GLU- 107 - HN VAL 105 3.125% * 0.0727% (0.65 1.0 0.02 0.02) = 0.073% HB3 LYS+ 110 - HN VAL 105 3.125% * 0.0547% (0.49 1.0 0.02 0.02) = 0.055% HB3 GLU- 75 - HN VAL 105 3.125% * 0.0459% (0.41 1.0 0.02 0.02) = 0.046% HB VAL 62 - HN VAL 105 3.125% * 0.0347% (0.31 1.0 0.02 0.02) = 0.035% HG3 PRO 86 - HN VAL 105 3.125% * 0.0313% (0.28 1.0 0.02 0.02) = 0.031% HB3 PRO 112 - HN VAL 94 3.125% * 0.0216% (0.19 1.0 0.02 0.02) = 0.022% HB2 PRO 112 - HN VAL 94 3.125% * 0.0216% (0.19 1.0 0.02 0.02) = 0.022% HG2 PRO 116 - HN VAL 94 3.125% * 0.0214% (0.19 1.0 0.02 0.02) = 0.021% HB2 LYS+ 44 - HN VAL 94 3.125% * 0.0209% (0.19 1.0 0.02 0.02) = 0.021% HG2 GLU- 64 - HN VAL 94 3.125% * 0.0200% (0.18 1.0 0.02 0.02) = 0.020% HB3 GLU- 10 - HN VAL 105 3.125% * 0.0173% (0.15 1.0 0.02 0.02) = 0.017% HB VAL 105 - HN VAL 94 3.125% * 0.0173% (0.15 1.0 0.02 0.39) = 0.017% HB3 GLU- 45 - HN VAL 94 3.125% * 0.0173% (0.15 1.0 0.02 0.02) = 0.017% HB2 HIS+ 14 - HN VAL 94 3.125% * 0.0165% (0.15 1.0 0.02 0.02) = 0.017% HG2 PRO 86 - HN VAL 94 3.125% * 0.0149% (0.13 1.0 0.02 0.02) = 0.015% HB3 GLU- 107 - HN VAL 94 3.125% * 0.0140% (0.12 1.0 0.02 0.02) = 0.014% HB3 LYS+ 110 - HN VAL 94 3.125% * 0.0105% (0.09 1.0 0.02 0.02) = 0.011% HB3 GLU- 75 - HN VAL 94 3.125% * 0.0088% (0.08 1.0 0.02 0.02) = 0.009% HB VAL 62 - HN VAL 94 3.125% * 0.0067% (0.06 1.0 0.02 0.02) = 0.007% HG3 PRO 86 - HN VAL 94 3.125% * 0.0060% (0.05 1.0 0.02 0.02) = 0.006% HB3 GLU- 10 - HN VAL 94 3.125% * 0.0033% (0.03 1.0 0.02 0.02) = 0.003% Peak 555 (4.38, 8.22, 121.12 ppm): 26 chemical-shift based assignments, quality = 0.637, support = 2.02, residual support = 5.69: HA VAL 73 - HN VAL 105 3.846% * 34.0988% (0.99 1.47 1.06) = 34.099% kept HD3 PRO 52 - HN VAL 105 3.846% * 30.3951% (0.34 3.85 15.14) = 30.395% kept HA TRP 51 - HN VAL 105 3.846% * 17.3798% (1.00 0.74 0.11) = 17.380% kept HA VAL 73 - HN VAL 94 3.846% * 6.8930% (0.19 1.55 1.03) = 6.893% kept HA TRP 51 - HN VAL 94 3.846% * 4.7446% (0.19 1.05 0.13) = 4.745% kept HD3 PRO 52 - HN VAL 94 3.846% * 3.0879% (0.06 2.03 20.40) = 3.088% kept HA ASN 57 - HN VAL 105 3.846% * 0.4437% (0.95 0.02 0.02) = 0.444% HA ALA 37 - HN VAL 105 3.846% * 0.4329% (0.92 0.02 0.02) = 0.433% HA LYS+ 60 - HN VAL 105 3.846% * 0.4068% (0.87 0.02 0.02) = 0.407% HA SER 88 - HN VAL 105 3.846% * 0.3755% (0.80 0.02 0.02) = 0.376% HA THR 38 - HN VAL 105 3.846% * 0.3584% (0.76 0.02 0.02) = 0.358% HB3 HIS+ 4 - HN VAL 105 3.846% * 0.2655% (0.57 0.02 0.02) = 0.266% HA2 GLY 26 - HN VAL 105 3.846% * 0.2103% (0.45 0.02 0.02) = 0.210% HA LYS+ 117 - HN VAL 105 3.846% * 0.1600% (0.34 0.02 0.02) = 0.160% HA MET 1 - HN VAL 105 3.846% * 0.1169% (0.25 0.02 0.02) = 0.117% HA ASN 57 - HN VAL 94 3.846% * 0.0853% (0.18 0.02 0.02) = 0.085% HA ALA 37 - HN VAL 94 3.846% * 0.0833% (0.18 0.02 0.02) = 0.083% HA1 GLY 26 - HN VAL 105 3.846% * 0.0821% (0.18 0.02 0.02) = 0.082% HA LYS+ 60 - HN VAL 94 3.846% * 0.0783% (0.17 0.02 0.17) = 0.078% HA SER 88 - HN VAL 94 3.846% * 0.0722% (0.15 0.02 0.02) = 0.072% HA THR 38 - HN VAL 94 3.846% * 0.0689% (0.15 0.02 0.02) = 0.069% HB3 HIS+ 4 - HN VAL 94 3.846% * 0.0511% (0.11 0.02 0.02) = 0.051% HA2 GLY 26 - HN VAL 94 3.846% * 0.0404% (0.09 0.02 0.02) = 0.040% HA LYS+ 117 - HN VAL 94 3.846% * 0.0308% (0.07 0.02 0.02) = 0.031% HA MET 1 - HN VAL 94 3.846% * 0.0225% (0.05 0.02 0.02) = 0.022% HA1 GLY 26 - HN VAL 94 3.846% * 0.0158% (0.03 0.02 0.02) = 0.016% Peak 556 (0.89, 8.22, 121.12 ppm): 36 chemical-shift based assignments, quality = 0.754, support = 2.13, residual support = 7.29: * QG2 VAL 105 - HN VAL 105 2.778% * 71.2525% (0.92 2.70 10.08) = 71.252% kept HG LEU 74 - HN VAL 105 2.778% * 15.0811% (0.54 0.97 0.31) = 15.081% kept QG2 VAL 73 - HN VAL 105 2.778% * 5.8000% (0.22 0.91 1.06) = 5.800% kept HG LEU 74 - HN VAL 94 2.778% * 1.2835% (0.10 0.43 0.28) = 1.283% kept QG1 VAL 80 - HN VAL 105 2.778% * 0.5514% (0.97 0.02 0.02) = 0.551% QG1 VAL 47 - HN VAL 105 2.778% * 0.5124% (0.90 0.02 0.02) = 0.512% QG1 VAL 122 - HN VAL 105 2.778% * 0.4956% (0.87 0.02 0.02) = 0.496% QD1 LEU 67 - HN VAL 105 2.778% * 0.4772% (0.84 0.02 0.02) = 0.477% QG2 VAL 87 - HN VAL 105 2.778% * 0.4575% (0.80 0.02 0.02) = 0.458% HG2 LYS+ 78 - HN VAL 105 2.778% * 0.4366% (0.76 0.02 0.02) = 0.437% HG13 ILE 68 - HN VAL 105 2.778% * 0.4366% (0.76 0.02 0.02) = 0.437% QG2 VAL 125 - HN VAL 105 2.778% * 0.3925% (0.69 0.02 0.02) = 0.392% QG2 VAL 47 - HN VAL 105 2.778% * 0.3925% (0.69 0.02 0.02) = 0.392% QG1 VAL 40 - HN VAL 105 2.778% * 0.3696% (0.65 0.02 0.02) = 0.370% QD1 ILE 100 - HN VAL 105 2.778% * 0.3504% (0.61 0.02 0.02) = 0.350% QG2 VAL 122 - HN VAL 105 2.778% * 0.2144% (0.38 0.02 0.02) = 0.214% HD3 LYS+ 120 - HN VAL 105 2.778% * 0.1272% (0.22 0.02 0.02) = 0.127% QG2 VAL 99 - HN VAL 105 2.778% * 0.1131% (0.20 0.02 0.02) = 0.113% QG1 VAL 80 - HN VAL 94 2.778% * 0.1061% (0.19 0.02 0.02) = 0.106% QG2 VAL 105 - HN VAL 94 2.778% * 0.1015% (0.18 0.02 0.39) = 0.101% QG1 VAL 47 - HN VAL 94 2.778% * 0.0986% (0.17 0.02 0.02) = 0.099% QG1 VAL 122 - HN VAL 94 2.778% * 0.0953% (0.17 0.02 0.02) = 0.095% QD1 LEU 67 - HN VAL 94 2.778% * 0.0918% (0.16 0.02 0.02) = 0.092% QG2 ILE 100 - HN VAL 105 2.778% * 0.0882% (0.15 0.02 0.02) = 0.088% QG2 VAL 87 - HN VAL 94 2.778% * 0.0880% (0.15 0.02 0.02) = 0.088% HG2 LYS+ 78 - HN VAL 94 2.778% * 0.0840% (0.15 0.02 0.02) = 0.084% HG13 ILE 68 - HN VAL 94 2.778% * 0.0840% (0.15 0.02 0.02) = 0.084% QG2 VAL 125 - HN VAL 94 2.778% * 0.0755% (0.13 0.02 0.02) = 0.075% QG2 VAL 47 - HN VAL 94 2.778% * 0.0755% (0.13 0.02 0.02) = 0.075% QG1 VAL 40 - HN VAL 94 2.778% * 0.0711% (0.12 0.02 0.02) = 0.071% QD1 ILE 100 - HN VAL 94 2.778% * 0.0674% (0.12 0.02 0.02) = 0.067% QG2 VAL 122 - HN VAL 94 2.778% * 0.0413% (0.07 0.02 0.02) = 0.041% QG2 VAL 73 - HN VAL 94 2.778% * 0.0245% (0.04 0.02 1.03) = 0.024% HD3 LYS+ 120 - HN VAL 94 2.778% * 0.0245% (0.04 0.02 0.02) = 0.024% QG2 VAL 99 - HN VAL 94 2.778% * 0.0218% (0.04 0.02 0.02) = 0.022% QG2 ILE 100 - HN VAL 94 2.778% * 0.0170% (0.03 0.02 0.02) = 0.017% Peak 557 (8.21, 8.22, 121.12 ppm): 2 diagonal assignments: HN VAL 105 - HN VAL 105 (0.92) kept HN VAL 94 - HN VAL 94 (0.17) kept Reference assignment not found: HN THR 106 - HN VAL 105 Peak 558 (2.16, 8.22, 121.12 ppm): 26 chemical-shift based assignments, quality = 0.571, support = 2.0, residual support = 4.93: O HB3 PRO 104 - HN VAL 105 3.846% * 62.8788% (0.49 10.0 1.51 2.81) = 62.879% kept * HG2 PRO 104 - HN VAL 105 3.846% * 19.3285% (1.00 1.0 2.26 2.81) = 19.329% kept HD3 PRO 52 - HN VAL 105 3.846% * 15.2184% (0.46 1.0 3.85 15.14) = 15.218% kept HD3 PRO 52 - HN VAL 94 3.846% * 1.5461% (0.09 1.0 2.03 20.40) = 1.546% kept HG3 GLN 16 - HN VAL 105 3.846% * 0.1578% (0.92 1.0 0.02 0.02) = 0.158% HG2 GLN 102 - HN VAL 105 3.846% * 0.1241% (0.73 1.0 0.02 0.02) = 0.124% HB2 ASP- 82 - HN VAL 105 3.846% * 0.1174% (0.69 1.0 0.02 0.02) = 0.117% HB3 LYS+ 78 - HN VAL 105 3.846% * 0.0899% (0.53 1.0 0.02 0.02) = 0.090% HG2 GLN 16 - HN VAL 105 3.846% * 0.0899% (0.53 1.0 0.02 0.02) = 0.090% HB3 GLU- 75 - HN VAL 105 3.846% * 0.0832% (0.49 1.0 0.02 0.02) = 0.083% HG3 GLN 102 - HN VAL 105 3.846% * 0.0528% (0.31 1.0 0.02 0.02) = 0.053% HA1 GLY 58 - HN VAL 105 3.846% * 0.0463% (0.27 1.0 0.02 0.02) = 0.046% HG2 PRO 104 - HN VAL 94 3.846% * 0.0329% (0.19 1.0 0.02 0.89) = 0.033% HG3 GLN 16 - HN VAL 94 3.846% * 0.0304% (0.18 1.0 0.02 0.02) = 0.030% HB2 ASP- 28 - HN VAL 105 3.846% * 0.0299% (0.18 1.0 0.02 0.02) = 0.030% HB VAL 47 - HN VAL 105 3.846% * 0.0299% (0.18 1.0 0.02 0.02) = 0.030% HG2 GLN 102 - HN VAL 94 3.846% * 0.0239% (0.14 1.0 0.02 0.02) = 0.024% HB2 ASP- 82 - HN VAL 94 3.846% * 0.0226% (0.13 1.0 0.02 0.02) = 0.023% HB3 LYS+ 78 - HN VAL 94 3.846% * 0.0173% (0.10 1.0 0.02 0.02) = 0.017% HG2 GLN 16 - HN VAL 94 3.846% * 0.0173% (0.10 1.0 0.02 0.02) = 0.017% HB3 GLU- 75 - HN VAL 94 3.846% * 0.0160% (0.09 1.0 0.02 0.02) = 0.016% HB3 PRO 104 - HN VAL 94 3.846% * 0.0160% (0.09 1.0 0.02 0.89) = 0.016% HG3 GLN 102 - HN VAL 94 3.846% * 0.0101% (0.06 1.0 0.02 0.02) = 0.010% HA1 GLY 58 - HN VAL 94 3.846% * 0.0089% (0.05 1.0 0.02 0.02) = 0.009% HB2 ASP- 28 - HN VAL 94 3.846% * 0.0058% (0.03 1.0 0.02 0.02) = 0.006% HB VAL 47 - HN VAL 94 3.846% * 0.0058% (0.03 1.0 0.02 0.02) = 0.006% Peak 559 (1.37, 8.22, 121.12 ppm): 22 chemical-shift based assignments, quality = 0.459, support = 1.03, residual support = 1.64: HB3 LYS+ 20 - HN VAL 105 4.545% * 16.0128% (0.99 0.52 0.02) = 16.013% kept HG LEU 74 - HN VAL 105 4.545% * 15.2091% (0.51 0.97 0.31) = 15.209% kept HB2 LYS+ 20 - HN VAL 105 4.545% * 13.3066% (0.80 0.54 0.02) = 13.307% kept HB3 LYS+ 20 - HN VAL 94 4.545% * 13.0933% (0.19 2.22 5.49) = 13.093% kept HB2 LYS+ 20 - HN VAL 94 4.545% * 8.7665% (0.15 1.84 5.49) = 8.766% kept HD3 LYS+ 20 - HN VAL 105 4.545% * 6.9947% (0.28 0.81 0.02) = 6.995% kept HG3 LYS+ 20 - HN VAL 105 4.545% * 5.9835% (0.34 0.57 0.02) = 5.983% kept HG13 ILE 19 - HN VAL 105 4.545% * 4.8253% (0.61 0.26 0.02) = 4.825% kept HG3 LYS+ 20 - HN VAL 94 4.545% * 4.2228% (0.07 2.08 5.49) = 4.223% kept HG13 ILE 19 - HN VAL 94 4.545% * 3.5987% (0.12 1.00 0.15) = 3.599% kept HD3 LYS+ 20 - HN VAL 94 4.545% * 2.5689% (0.05 1.55 5.49) = 2.569% kept HG LEU 74 - HN VAL 94 4.545% * 1.2944% (0.10 0.43 0.28) = 1.294% kept QB ALA 91 - HN VAL 94 4.545% * 0.8592% (0.16 0.17 0.02) = 0.859% HB2 LEU 17 - HN VAL 94 4.545% * 0.5481% (0.03 0.60 0.02) = 0.548% QG2 THR 39 - HN VAL 105 4.545% * 0.5362% (0.87 0.02 0.02) = 0.536% HB2 LYS+ 120 - HN VAL 105 4.545% * 0.5163% (0.84 0.02 0.02) = 0.516% QB ALA 91 - HN VAL 105 4.545% * 0.5163% (0.84 0.02 0.02) = 0.516% QG2 THR 39 - HN VAL 94 4.545% * 0.4756% (0.17 0.09 0.02) = 0.476% HG3 ARG+ 22 - HN VAL 105 4.545% * 0.3999% (0.65 0.02 0.02) = 0.400% HB2 LYS+ 120 - HN VAL 94 4.545% * 0.0993% (0.16 0.02 0.02) = 0.099% HB2 LEU 17 - HN VAL 105 4.545% * 0.0954% (0.15 0.02 0.02) = 0.095% HG3 ARG+ 22 - HN VAL 94 4.545% * 0.0769% (0.12 0.02 0.02) = 0.077% Peak 560 (4.10, 8.22, 121.12 ppm): 18 chemical-shift based assignments, quality = 0.935, support = 2.73, residual support = 10.3: * O HA VAL 105 - HN VAL 105 5.556% * 86.5162% (1.00 10.0 2.72 10.08) = 86.516% kept HD3 PRO 52 - HN VAL 105 5.556% * 8.7406% (0.53 1.0 3.85 15.14) = 8.741% kept HB THR 106 - HN VAL 105 5.556% * 3.4924% (0.69 1.0 1.18 8.21) = 3.492% kept HD3 PRO 52 - HN VAL 94 5.556% * 0.8880% (0.10 1.0 2.03 20.40) = 0.888% HA THR 46 - HN VAL 105 5.556% * 0.0776% (0.90 1.0 0.02 0.02) = 0.078% HA ALA 70 - HN VAL 105 5.556% * 0.0693% (0.80 1.0 0.02 0.02) = 0.069% HA LYS+ 44 - HN VAL 105 5.556% * 0.0563% (0.65 1.0 0.02 0.02) = 0.056% HA ARG+ 53 - HN VAL 105 5.556% * 0.0490% (0.57 1.0 0.02 0.02) = 0.049% HA VAL 105 - HN VAL 94 5.556% * 0.0166% (0.19 1.0 0.02 0.39) = 0.017% HD2 PRO 59 - HN VAL 105 5.556% * 0.0152% (0.18 1.0 0.02 0.02) = 0.015% HA THR 46 - HN VAL 94 5.556% * 0.0149% (0.17 1.0 0.02 0.02) = 0.015% HA LYS+ 63 - HN VAL 105 5.556% * 0.0133% (0.15 1.0 0.02 0.02) = 0.013% HA ALA 70 - HN VAL 94 5.556% * 0.0133% (0.15 1.0 0.02 0.02) = 0.013% HB THR 106 - HN VAL 94 5.556% * 0.0114% (0.13 1.0 0.02 0.02) = 0.011% HA LYS+ 44 - HN VAL 94 5.556% * 0.0108% (0.13 1.0 0.02 0.02) = 0.011% HA ARG+ 53 - HN VAL 94 5.556% * 0.0094% (0.11 1.0 0.02 0.02) = 0.009% HD2 PRO 59 - HN VAL 94 5.556% * 0.0029% (0.03 1.0 0.02 0.81) = 0.003% HA LYS+ 63 - HN VAL 94 5.556% * 0.0026% (0.03 1.0 0.02 0.02) = 0.003% Peak 561 (4.20, 8.06, 121.15 ppm): 45 chemical-shift based assignments, quality = 0.407, support = 1.69, residual support = 13.8: * O HA GLU- 109 - HN LYS+ 110 2.222% * 59.0463% (0.52 10.0 1.88 4.52) = 59.046% kept O HA LYS+ 110 - HN LYS+ 110 2.222% * 24.3721% (0.31 10.0 1.32 2.14) = 24.372% kept HD3 PRO 52 - HE22 GLN 16 2.222% * 4.0317% (0.17 1.0 3.97 258.54) = 4.032% kept HB3 HIS+ 14 - HE22 GLN 16 2.222% * 2.5970% (0.34 1.0 1.26 2.43) = 2.597% kept HD3 PRO 52 - HN HIS+ 5 2.222% * 1.9715% (0.36 1.0 0.92 0.10) = 1.972% kept HA LYS+ 44 - HE22 GLN 16 2.222% * 1.4962% (0.09 1.0 2.85 6.79) = 1.496% kept HA ALA 42 - HE22 GLN 16 2.222% * 0.9261% (0.20 1.0 0.79 0.02) = 0.926% HA VAL 73 - HE22 GLN 16 2.222% * 0.7291% (0.10 1.0 1.21 1.72) = 0.729% HA LYS+ 110 - HE22 GLN 16 2.222% * 0.7223% (0.21 1.0 0.57 0.10) = 0.722% HA GLU- 109 - HE22 GLN 16 2.222% * 0.7110% (0.36 1.0 0.33 0.02) = 0.711% HD3 PRO 52 - HN LYS+ 110 2.222% * 0.5295% (0.25 1.0 0.36 0.02) = 0.530% HB3 SER 49 - HE22 GLN 16 2.222% * 0.5150% (0.23 1.0 0.38 4.29) = 0.515% HA ASP- 82 - HE22 GLN 16 2.222% * 0.5064% (0.37 1.0 0.23 0.02) = 0.506% HA GLU- 54 - HE22 GLN 16 2.222% * 0.3376% (0.07 1.0 0.86 1.19) = 0.338% HA SER 49 - HE22 GLN 16 2.222% * 0.1680% (0.07 1.0 0.38 4.29) = 0.168% HA ASP- 82 - HN HIS+ 5 2.222% * 0.0923% (0.77 1.0 0.02 0.02) = 0.092% HA GLU- 109 - HN HIS+ 5 2.222% * 0.0909% (0.76 1.0 0.02 0.02) = 0.091% HB3 HIS+ 14 - HN HIS+ 5 2.222% * 0.0869% (0.72 1.0 0.02 0.02) = 0.087% HA ALA 11 - HN HIS+ 5 2.222% * 0.0786% (0.65 1.0 0.02 0.02) = 0.079% HA GLU- 64 - HN HIS+ 5 2.222% * 0.0754% (0.63 1.0 0.02 0.02) = 0.075% HA ASP- 82 - HN LYS+ 110 2.222% * 0.0638% (0.53 1.0 0.02 0.02) = 0.064% HA GLU- 12 - HN HIS+ 5 2.222% * 0.0609% (0.51 1.0 0.02 0.02) = 0.061% HB3 HIS+ 14 - HN LYS+ 110 2.222% * 0.0601% (0.50 1.0 0.02 0.02) = 0.060% HB3 SER 49 - HN HIS+ 5 2.222% * 0.0571% (0.47 1.0 0.02 0.02) = 0.057% HA ALA 11 - HN LYS+ 110 2.222% * 0.0544% (0.45 1.0 0.02 0.02) = 0.054% HA LYS+ 110 - HN HIS+ 5 2.222% * 0.0533% (0.44 1.0 0.02 0.02) = 0.053% HA GLU- 64 - HN LYS+ 110 2.222% * 0.0521% (0.43 1.0 0.02 0.02) = 0.052% HA MET 126 - HN HIS+ 5 2.222% * 0.0495% (0.41 1.0 0.02 0.02) = 0.050% HA ALA 42 - HN HIS+ 5 2.222% * 0.0495% (0.41 1.0 0.02 0.02) = 0.050% HA GLU- 12 - HN LYS+ 110 2.222% * 0.0421% (0.35 1.0 0.02 0.02) = 0.042% HB3 SER 49 - HN LYS+ 110 2.222% * 0.0395% (0.33 1.0 0.02 0.02) = 0.039% HA ALA 11 - HE22 GLN 16 2.222% * 0.0374% (0.31 1.0 0.02 0.02) = 0.037% HA GLU- 64 - HE22 GLN 16 2.222% * 0.0359% (0.30 1.0 0.02 0.02) = 0.036% HA MET 126 - HN LYS+ 110 2.222% * 0.0342% (0.28 1.0 0.02 0.02) = 0.034% HA ALA 42 - HN LYS+ 110 2.222% * 0.0342% (0.28 1.0 0.02 0.02) = 0.034% HA GLU- 12 - HE22 GLN 16 2.222% * 0.0290% (0.24 1.0 0.02 0.02) = 0.029% HA VAL 73 - HN HIS+ 5 2.222% * 0.0253% (0.21 1.0 0.02 0.02) = 0.025% HA MET 126 - HE22 GLN 16 2.222% * 0.0236% (0.20 1.0 0.02 0.02) = 0.024% HA LYS+ 44 - HN HIS+ 5 2.222% * 0.0220% (0.18 1.0 0.02 0.02) = 0.022% HA SER 49 - HN HIS+ 5 2.222% * 0.0186% (0.15 1.0 0.02 0.02) = 0.019% HA VAL 73 - HN LYS+ 110 2.222% * 0.0175% (0.15 1.0 0.02 0.02) = 0.017% HA GLU- 54 - HN HIS+ 5 2.222% * 0.0165% (0.14 1.0 0.02 0.02) = 0.016% HA LYS+ 44 - HN LYS+ 110 2.222% * 0.0152% (0.13 1.0 0.02 0.02) = 0.015% HA SER 49 - HN LYS+ 110 2.222% * 0.0129% (0.11 1.0 0.02 0.02) = 0.013% HA GLU- 54 - HN LYS+ 110 2.222% * 0.0114% (0.09 1.0 0.02 0.02) = 0.011% Peak 562 (1.95, 8.06, 121.15 ppm): 45 chemical-shift based assignments, quality = 0.269, support = 1.45, residual support = 38.0: HB3 GLU- 109 - HN LYS+ 110 2.222% * 22.5129% (0.37 2.03 4.52) = 22.513% kept HB3 LYS+ 55 - HE22 GLN 16 2.222% * 14.5573% (0.37 1.32 2.71) = 14.557% kept HD3 PRO 52 - HE22 GLN 16 2.222% * 14.1385% (0.12 3.97 258.54) = 14.138% kept HB2 GLU- 75 - HE22 GLN 16 2.222% * 7.4438% (0.34 0.73 0.02) = 7.444% kept HG3 PRO 31 - HE22 GLN 16 2.222% * 7.0368% (0.37 0.64 0.13) = 7.037% kept HD3 PRO 52 - HN HIS+ 5 2.222% * 6.9139% (0.25 0.92 0.10) = 6.914% kept HB VAL 122 - HE22 GLN 16 2.222% * 4.9064% (0.27 0.61 0.02) = 4.906% kept HB3 GLU- 109 - HE22 GLN 16 2.222% * 2.5060% (0.26 0.33 0.02) = 2.506% kept HG3 PRO 116 - HE22 GLN 16 2.222% * 2.4335% (0.31 0.26 0.02) = 2.434% kept HB VAL 13 - HE22 GLN 16 2.222% * 2.0370% (0.30 0.23 0.02) = 2.037% kept HB2 PRO 116 - HE22 GLN 16 2.222% * 2.0013% (0.26 0.26 0.02) = 2.001% kept HB ILE 29 - HE22 GLN 16 2.222% * 1.9196% (0.15 0.42 2.62) = 1.920% kept HD3 PRO 52 - HN LYS+ 110 2.222% * 1.8570% (0.17 0.36 0.02) = 1.857% kept HB3 GLU- 56 - HE22 GLN 16 2.222% * 1.4311% (0.07 0.74 0.53) = 1.431% kept HG2 PRO 112 - HE22 GLN 16 2.222% * 0.6839% (0.28 0.08 0.02) = 0.684% HG3 PRO 104 - HE22 GLN 16 2.222% * 0.5410% (0.08 0.22 0.02) = 0.541% HB3 LYS+ 55 - HN HIS+ 5 2.222% * 0.4651% (0.78 0.02 0.02) = 0.465% HG3 PRO 31 - HN HIS+ 5 2.222% * 0.4651% (0.78 0.02 0.02) = 0.465% HB2 GLU- 75 - HN HIS+ 5 2.222% * 0.4303% (0.72 0.02 0.02) = 0.430% HB3 PRO 35 - HE22 GLN 16 2.222% * 0.3949% (0.10 0.13 0.02) = 0.395% HG3 PRO 116 - HN HIS+ 5 2.222% * 0.3894% (0.65 0.02 0.02) = 0.389% HB VAL 13 - HN HIS+ 5 2.222% * 0.3733% (0.63 0.02 0.02) = 0.373% HG2 PRO 112 - HN HIS+ 5 2.222% * 0.3563% (0.60 0.02 0.02) = 0.356% HB VAL 122 - HN HIS+ 5 2.222% * 0.3385% (0.57 0.02 0.02) = 0.339% HB3 LYS+ 55 - HN LYS+ 110 2.222% * 0.3216% (0.54 0.02 0.02) = 0.322% HG3 PRO 31 - HN LYS+ 110 2.222% * 0.3216% (0.54 0.02 0.02) = 0.322% HB2 PRO 116 - HN HIS+ 5 2.222% * 0.3202% (0.54 0.02 0.02) = 0.320% HB3 GLU- 109 - HN HIS+ 5 2.222% * 0.3202% (0.54 0.02 0.02) = 0.320% HB2 GLU- 75 - HN LYS+ 110 2.222% * 0.2975% (0.50 0.02 0.02) = 0.298% HG3 PRO 116 - HN LYS+ 110 2.222% * 0.2692% (0.45 0.02 0.02) = 0.269% HB VAL 13 - HN LYS+ 110 2.222% * 0.2581% (0.43 0.02 0.02) = 0.258% HG2 PRO 112 - HN LYS+ 110 2.222% * 0.2463% (0.41 0.02 0.02) = 0.246% HB VAL 122 - HN LYS+ 110 2.222% * 0.2340% (0.39 0.02 0.02) = 0.234% HB2 PRO 116 - HN LYS+ 110 2.222% * 0.2214% (0.37 0.02 0.02) = 0.221% HB ILE 29 - HN HIS+ 5 2.222% * 0.1917% (0.32 0.02 0.02) = 0.192% HB ILE 29 - HN LYS+ 110 2.222% * 0.1325% (0.22 0.02 0.02) = 0.132% HB3 PRO 35 - HN HIS+ 5 2.222% * 0.1296% (0.22 0.02 0.02) = 0.130% HG3 PRO 104 - HN HIS+ 5 2.222% * 0.1038% (0.17 0.02 0.02) = 0.104% HB2 LEU 23 - HN HIS+ 5 2.222% * 0.0923% (0.15 0.02 0.02) = 0.092% HB3 PRO 35 - HN LYS+ 110 2.222% * 0.0896% (0.15 0.02 0.02) = 0.090% HB3 GLU- 56 - HN HIS+ 5 2.222% * 0.0816% (0.14 0.02 0.02) = 0.082% HG3 PRO 104 - HN LYS+ 110 2.222% * 0.0718% (0.12 0.02 0.02) = 0.072% HB2 LEU 23 - HN LYS+ 110 2.222% * 0.0638% (0.11 0.02 0.02) = 0.064% HB3 GLU- 56 - HN LYS+ 110 2.222% * 0.0564% (0.09 0.02 0.02) = 0.056% HB2 LEU 23 - HE22 GLN 16 2.222% * 0.0439% (0.07 0.02 13.83) = 0.044% Peak 563 (8.06, 8.06, 121.15 ppm): 3 diagonal assignments: HN HIS+ 5 - HN HIS+ 5 (0.41) kept HE22 GLN 16 - HE22 GLN 16 (0.22) kept HN LYS+ 110 - HN LYS+ 110 (0.13) kept Peak 564 (0.82, 8.06, 121.15 ppm): 45 chemical-shift based assignments, quality = 0.307, support = 2.15, residual support = 10.3: QD2 LEU 17 - HE22 GLN 16 2.222% * 28.1618% (0.36 3.61 22.84) = 28.162% kept QD2 LEU 67 - HE22 GLN 16 2.222% * 17.7484% (0.24 3.39 15.05) = 17.748% kept HG3 LYS+ 111 - HN LYS+ 110 2.222% * 9.6212% (0.43 1.02 0.02) = 9.621% kept HG LEU 74 - HE22 GLN 16 2.222% * 8.5843% (0.13 3.03 12.10) = 8.584% kept QD1 ILE 100 - HE22 GLN 16 2.222% * 7.2424% (0.31 1.09 0.38) = 7.242% kept QG1 VAL 13 - HE22 GLN 16 2.222% * 4.7678% (0.31 0.71 0.02) = 4.768% kept QG1 VAL 94 - HN HIS+ 5 2.222% * 4.7532% (0.78 0.28 0.02) = 4.753% kept QD1 ILE 29 - HE22 GLN 16 2.222% * 3.7388% (0.27 0.64 2.62) = 3.739% kept QD2 LEU 90 - HE22 GLN 16 2.222% * 2.1374% (0.33 0.29 0.02) = 2.137% kept HG3 LYS+ 113 - HE22 GLN 16 2.222% * 2.0577% (0.37 0.26 0.02) = 2.058% kept HG2 LYS+ 113 - HE22 GLN 16 2.222% * 1.9902% (0.36 0.26 0.02) = 1.990% kept HG3 LYS+ 111 - HE22 GLN 16 2.222% * 1.4981% (0.30 0.23 0.02) = 1.498% kept QD2 LEU 67 - HN LYS+ 110 2.222% * 0.8187% (0.35 0.11 0.02) = 0.819% QG2 VAL 13 - HE22 GLN 16 2.222% * 0.6324% (0.13 0.23 0.02) = 0.632% HG2 LYS+ 117 - HE22 GLN 16 2.222% * 0.4959% (0.10 0.22 0.10) = 0.496% HG3 LYS+ 113 - HN HIS+ 5 2.222% * 0.3390% (0.78 0.02 0.02) = 0.339% QD2 LEU 17 - HN HIS+ 5 2.222% * 0.3279% (0.76 0.02 0.02) = 0.328% HG2 LYS+ 113 - HN HIS+ 5 2.222% * 0.3279% (0.76 0.02 0.02) = 0.328% HG3 LYS+ 117 - HE22 GLN 16 2.222% * 0.3124% (0.07 0.22 0.10) = 0.312% QD2 LEU 90 - HN HIS+ 5 2.222% * 0.3047% (0.70 0.02 0.02) = 0.305% QG1 VAL 13 - HN HIS+ 5 2.222% * 0.2838% (0.65 0.02 0.02) = 0.284% QD1 ILE 100 - HN HIS+ 5 2.222% * 0.2787% (0.64 0.02 0.02) = 0.279% HG3 LYS+ 111 - HN HIS+ 5 2.222% * 0.2720% (0.63 0.02 0.02) = 0.272% QD1 ILE 29 - HN HIS+ 5 2.222% * 0.2467% (0.57 0.02 0.02) = 0.247% HG3 LYS+ 113 - HN LYS+ 110 2.222% * 0.2344% (0.54 0.02 0.02) = 0.234% QG1 VAL 94 - HN LYS+ 110 2.222% * 0.2328% (0.54 0.02 0.02) = 0.233% QD2 LEU 17 - HN LYS+ 110 2.222% * 0.2267% (0.52 0.02 0.02) = 0.227% HG2 LYS+ 113 - HN LYS+ 110 2.222% * 0.2267% (0.52 0.02 0.02) = 0.227% QD2 LEU 67 - HN HIS+ 5 2.222% * 0.2198% (0.51 0.02 0.02) = 0.220% QD2 LEU 90 - HN LYS+ 110 2.222% * 0.2106% (0.49 0.02 0.02) = 0.211% QG1 VAL 13 - HN LYS+ 110 2.222% * 0.1962% (0.45 0.02 0.02) = 0.196% QD1 ILE 100 - HN LYS+ 110 2.222% * 0.1927% (0.44 0.02 0.02) = 0.193% QD1 ILE 29 - HN LYS+ 110 2.222% * 0.1706% (0.39 0.02 0.02) = 0.171% QG1 VAL 94 - HE22 GLN 16 2.222% * 0.1602% (0.37 0.02 0.02) = 0.160% QB ALA 93 - HN HIS+ 5 2.222% * 0.1523% (0.35 0.02 0.02) = 0.152% HG LEU 74 - HN HIS+ 5 2.222% * 0.1191% (0.27 0.02 0.02) = 0.119% QG2 VAL 13 - HN HIS+ 5 2.222% * 0.1159% (0.27 0.02 0.02) = 0.116% QB ALA 93 - HN LYS+ 110 2.222% * 0.1053% (0.24 0.02 0.02) = 0.105% HG2 LYS+ 117 - HN HIS+ 5 2.222% * 0.0945% (0.22 0.02 0.02) = 0.094% HG LEU 74 - HN LYS+ 110 2.222% * 0.0824% (0.19 0.02 0.02) = 0.082% QG2 VAL 13 - HN LYS+ 110 2.222% * 0.0801% (0.18 0.02 0.02) = 0.080% QB ALA 93 - HE22 GLN 16 2.222% * 0.0725% (0.17 0.02 0.02) = 0.072% HG2 LYS+ 117 - HN LYS+ 110 2.222% * 0.0653% (0.15 0.02 0.02) = 0.065% HG3 LYS+ 117 - HN HIS+ 5 2.222% * 0.0595% (0.14 0.02 0.02) = 0.059% HG3 LYS+ 117 - HN LYS+ 110 2.222% * 0.0411% (0.09 0.02 0.02) = 0.041% Peak 565 (4.00, 8.06, 121.15 ppm): 24 chemical-shift based assignments, quality = 0.645, support = 1.38, residual support = 23.0: * O HB3 HIS+ 5 - HN HIS+ 5 4.167% * 70.5993% (0.78 10.0 1.00 2.05) = 70.599% kept HA LYS+ 44 - HE22 GLN 16 4.167% * 9.5465% (0.37 1.0 2.85 6.79) = 9.547% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 8.0520% (0.23 1.0 3.97 258.54) = 8.052% kept HD3 PRO 52 - HN HIS+ 5 4.167% * 3.9375% (0.47 1.0 0.92 0.10) = 3.938% kept HB THR 39 - HE22 GLN 16 4.167% * 2.8119% (0.37 1.0 0.84 3.08) = 2.812% kept HB3 SER 77 - HE22 GLN 16 4.167% * 1.4074% (0.35 1.0 0.45 1.26) = 1.407% kept HB THR 38 - HE22 GLN 16 4.167% * 1.1806% (0.11 1.0 1.14 1.97) = 1.181% kept HD3 PRO 52 - HN LYS+ 110 4.167% * 1.0576% (0.33 1.0 0.36 0.02) = 1.058% kept HB THR 39 - HN HIS+ 5 4.167% * 0.1409% (0.78 1.0 0.02 0.02) = 0.141% HA LYS+ 44 - HN HIS+ 5 4.167% * 0.1406% (0.78 1.0 0.02 0.02) = 0.141% HB3 SER 77 - HN HIS+ 5 4.167% * 0.1329% (0.74 1.0 0.02 0.02) = 0.133% HB THR 95 - HN HIS+ 5 4.167% * 0.1079% (0.60 1.0 0.02 0.02) = 0.108% HA1 GLY 92 - HN HIS+ 5 4.167% * 0.1079% (0.60 1.0 0.02 0.02) = 0.108% HB3 HIS+ 5 - HN LYS+ 110 4.167% * 0.0976% (0.54 1.0 0.02 0.02) = 0.098% HB THR 39 - HN LYS+ 110 4.167% * 0.0974% (0.54 1.0 0.02 0.02) = 0.097% HA LYS+ 44 - HN LYS+ 110 4.167% * 0.0972% (0.54 1.0 0.02 0.02) = 0.097% HB3 SER 77 - HN LYS+ 110 4.167% * 0.0919% (0.51 1.0 0.02 0.02) = 0.092% HA1 GLY 92 - HN LYS+ 110 4.167% * 0.0746% (0.41 1.0 0.02 0.02) = 0.075% HB THR 95 - HN LYS+ 110 4.167% * 0.0746% (0.41 1.0 0.02 0.02) = 0.075% HB3 HIS+ 5 - HE22 GLN 16 4.167% * 0.0672% (0.37 1.0 0.02 0.02) = 0.067% HB THR 95 - HE22 GLN 16 4.167% * 0.0513% (0.28 1.0 0.02 0.02) = 0.051% HA1 GLY 92 - HE22 GLN 16 4.167% * 0.0513% (0.28 1.0 0.02 0.02) = 0.051% HB THR 38 - HN HIS+ 5 4.167% * 0.0436% (0.24 1.0 0.02 0.02) = 0.044% HB THR 38 - HN LYS+ 110 4.167% * 0.0301% (0.17 1.0 0.02 0.02) = 0.030% Peak 566 (1.70, 7.96, 121.20 ppm): 9 chemical-shift based assignments, quality = 0.257, support = 2.57, residual support = 56.8: HB2 GLN 16 - HE22 GLN 16 11.111% * 34.2271% (0.26 3.94 35.12) = 34.227% kept HD3 PRO 52 - HE22 GLN 16 11.111% * 16.2228% (0.12 3.97 258.54) = 16.223% kept HD3 LYS+ 55 - HE22 GLN 16 11.111% * 15.5698% (0.41 1.14 2.71) = 15.570% kept HB ILE 48 - HE22 GLN 16 11.111% * 11.0418% (0.16 2.09 20.19) = 11.042% kept HB VAL 99 - HE22 GLN 16 11.111% * 9.5847% (0.41 0.70 0.61) = 9.585% kept HB3 GLU- 18 - HE22 GLN 16 11.111% * 5.8738% (0.22 0.81 1.42) = 5.874% kept HB2 GLU- 18 - HE22 GLN 16 11.111% * 5.1352% (0.20 0.79 1.42) = 5.135% kept HG2 LYS+ 66 - HE22 GLN 16 11.111% * 2.2707% (0.11 0.61 0.02) = 2.271% kept HB3 MET 126 - HE22 GLN 16 11.111% * 0.0741% (0.11 0.02 0.02) = 0.074% Peak 567 (7.75, 7.96, 121.20 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.15) kept Peak 568 (4.75, 8.40, 121.12 ppm): 7 chemical-shift based assignments, quality = 0.121, support = 0.982, residual support = 3.05: O HA HIS+ 5 - HN HIS+ 6 14.286% * 97.8217% (0.12 10.0 1.00 3.11) = 97.822% kept HA HIS+ 7 - HN HIS+ 6 14.286% * 1.6884% (0.09 1.0 0.24 0.02) = 1.688% kept HA MET 118 - HN HIS+ 6 14.286% * 0.1961% (0.12 1.0 0.02 0.02) = 0.196% HA VAL 40 - HN HIS+ 6 14.286% * 0.1943% (0.12 1.0 0.02 0.02) = 0.194% HA PRO 31 - HN HIS+ 6 14.286% * 0.0343% (0.02 1.0 0.02 0.02) = 0.034% HA ASP- 115 - HN HIS+ 6 14.286% * 0.0343% (0.02 1.0 0.02 0.02) = 0.034% HD3 PRO 52 - HN HIS+ 6 14.286% * 0.0308% (0.02 1.0 0.02 0.02) = 0.031% Not enough quality. Peak unassigned. Peak 569 (0.90, 8.40, 121.12 ppm): 17 chemical-shift based assignments, quality = 0.0921, support = 0.02, residual support = 0.02: QG2 VAL 105 - HN HIS+ 6 5.882% * 8.8169% (0.12 0.02 0.02) = 8.817% kept QG1 VAL 47 - HN HIS+ 6 5.882% * 8.6808% (0.12 0.02 0.02) = 8.681% kept QD1 LEU 67 - HN HIS+ 6 5.882% * 8.3035% (0.11 0.02 0.02) = 8.303% kept QG1 VAL 80 - HN HIS+ 6 5.882% * 8.0670% (0.11 0.02 0.02) = 8.067% kept QG2 VAL 87 - HN HIS+ 6 5.882% * 8.0670% (0.11 0.02 0.02) = 8.067% kept HG2 LYS+ 78 - HN HIS+ 6 5.882% * 7.8026% (0.11 0.02 0.02) = 7.803% kept HG13 ILE 68 - HN HIS+ 6 5.882% * 7.8026% (0.11 0.02 0.02) = 7.803% kept QG1 VAL 122 - HN HIS+ 6 5.882% * 6.8743% (0.09 0.02 0.02) = 6.874% kept QD1 ILE 100 - HN HIS+ 6 5.882% * 5.1496% (0.07 0.02 0.02) = 5.150% kept QG2 VAL 125 - HN HIS+ 6 5.882% * 5.0926% (0.07 0.02 0.02) = 5.093% kept QG2 VAL 47 - HN HIS+ 6 5.882% * 5.0926% (0.07 0.02 0.02) = 5.093% kept HG LEU 74 - HN HIS+ 6 5.882% * 4.9635% (0.07 0.02 0.02) = 4.963% kept QG1 VAL 40 - HN HIS+ 6 5.882% * 4.7325% (0.06 0.02 0.02) = 4.732% kept QG2 VAL 73 - HN HIS+ 6 5.882% * 2.7763% (0.04 0.02 0.02) = 2.776% kept HD3 LYS+ 120 - HN HIS+ 6 5.882% * 2.7763% (0.04 0.02 0.02) = 2.776% kept QG2 VAL 122 - HN HIS+ 6 5.882% * 2.5010% (0.03 0.02 0.02) = 2.501% kept QG2 VAL 99 - HN HIS+ 6 5.882% * 2.5010% (0.03 0.02 0.02) = 2.501% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 570 (7.31, 7.32, 121.07 ppm): 2 diagonal assignments: * HN ARG+ 84 - HN ARG+ 84 (0.96) kept HE21 GLN 16 - HE21 GLN 16 (0.59) kept Peak 571 (7.66, 7.32, 121.07 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.38) kept Reference assignment not found: HN TYR 83 - HN ARG+ 84 Peak 572 (1.77, 7.32, 121.07 ppm): 28 chemical-shift based assignments, quality = 0.757, support = 3.17, residual support = 26.0: * O HB2 ARG+ 84 - HN ARG+ 84 3.571% * 83.6393% (0.86 10.0 3.25 15.76) = 83.639% kept HD3 PRO 52 - HE21 GLN 16 3.571% * 4.8688% (0.14 1.0 7.09 258.54) = 4.869% kept HB3 ARG+ 53 - HE21 GLN 16 3.571% * 4.1171% (0.56 1.0 1.50 0.15) = 4.117% kept HD3 PRO 52 - HN ARG+ 84 3.571% * 2.2341% (0.22 1.0 2.06 11.22) = 2.234% kept HB3 ARG+ 53 - HN ARG+ 84 3.571% * 0.9494% (0.89 1.0 0.22 0.02) = 0.949% HG2 PRO 31 - HE21 GLN 16 3.571% * 0.9493% (0.28 1.0 0.69 0.13) = 0.949% HB2 ARG+ 84 - HE21 GLN 16 3.571% * 0.7063% (0.55 1.0 0.27 0.02) = 0.706% HB3 PRO 116 - HE21 GLN 16 3.571% * 0.6930% (0.31 1.0 0.47 0.02) = 0.693% HB3 LYS+ 63 - HE21 GLN 16 3.571% * 0.6306% (0.19 1.0 0.67 0.02) = 0.631% HB2 LYS+ 117 - HE21 GLN 16 3.571% * 0.3626% (0.11 1.0 0.68 0.10) = 0.363% HB2 HIS+ 7 - HE21 GLN 16 3.571% * 0.1989% (0.53 1.0 0.08 0.02) = 0.199% HG2 LYS+ 108 - HN ARG+ 84 3.571% * 0.0890% (0.92 1.0 0.02 0.02) = 0.089% HB2 HIS+ 7 - HN ARG+ 84 3.571% * 0.0805% (0.83 1.0 0.02 0.02) = 0.081% HB VAL 94 - HN ARG+ 84 3.571% * 0.0772% (0.80 1.0 0.02 0.02) = 0.077% HG2 LYS+ 108 - HE21 GLN 16 3.571% * 0.0564% (0.58 1.0 0.02 0.38) = 0.056% HB VAL 94 - HE21 GLN 16 3.571% * 0.0489% (0.50 1.0 0.02 0.02) = 0.049% HB3 HIS+ 7 - HE21 GLN 16 3.571% * 0.0471% (0.12 1.0 0.08 0.02) = 0.047% HB3 PRO 116 - HN ARG+ 84 3.571% * 0.0469% (0.48 1.0 0.02 0.02) = 0.047% HG2 PRO 31 - HN ARG+ 84 3.571% * 0.0432% (0.45 1.0 0.02 0.02) = 0.043% HB3 LYS+ 63 - HN ARG+ 84 3.571% * 0.0298% (0.31 1.0 0.02 0.02) = 0.030% HD2 LYS+ 110 - HN ARG+ 84 3.571% * 0.0268% (0.28 1.0 0.02 0.02) = 0.027% HB3 HIS+ 7 - HN ARG+ 84 3.571% * 0.0191% (0.20 1.0 0.02 0.02) = 0.019% HD2 LYS+ 110 - HE21 GLN 16 3.571% * 0.0170% (0.18 1.0 0.02 0.10) = 0.017% HB2 LYS+ 117 - HN ARG+ 84 3.571% * 0.0169% (0.17 1.0 0.02 0.02) = 0.017% HB3 LYS+ 113 - HN ARG+ 84 3.571% * 0.0169% (0.17 1.0 0.02 0.02) = 0.017% HB3 LYS+ 108 - HN ARG+ 84 3.571% * 0.0149% (0.15 1.0 0.02 0.02) = 0.015% HB3 LYS+ 113 - HE21 GLN 16 3.571% * 0.0107% (0.11 1.0 0.02 0.02) = 0.011% HB3 LYS+ 108 - HE21 GLN 16 3.571% * 0.0094% (0.10 1.0 0.02 0.38) = 0.009% Peak 573 (4.27, 7.32, 121.07 ppm): 34 chemical-shift based assignments, quality = 0.841, support = 3.02, residual support = 40.2: * O HA ARG+ 84 - HN ARG+ 84 2.941% * 65.9183% (1.00 10.0 3.32 15.76) = 65.918% kept HD3 PRO 52 - HE21 GLN 16 2.941% * 6.0436% (0.26 1.0 7.09 258.54) = 6.044% kept HA SER 85 - HN ARG+ 84 2.941% * 5.1051% (0.98 1.0 1.58 7.23) = 5.105% kept HA PRO 52 - HE21 GLN 16 2.941% * 5.0298% (0.62 1.0 2.46 258.54) = 5.030% kept HA PRO 52 - HN ARG+ 84 2.941% * 4.0541% (0.98 1.0 1.25 11.22) = 4.054% kept HD3 PRO 59 - HE21 GLN 16 2.941% * 2.8360% (0.62 1.0 1.39 0.75) = 2.836% kept HD3 PRO 52 - HN ARG+ 84 2.941% * 2.7732% (0.41 1.0 2.06 11.22) = 2.773% kept HA VAL 73 - HE21 GLN 16 2.941% * 1.6466% (0.40 1.0 1.26 1.72) = 1.647% kept HA LEU 90 - HE21 GLN 16 2.941% * 1.2570% (0.26 1.0 1.47 0.02) = 1.257% kept HA GLU- 75 - HE21 GLN 16 2.941% * 1.1012% (0.55 1.0 0.61 0.02) = 1.101% kept HA GLU- 18 - HE21 GLN 16 2.941% * 1.0038% (0.46 1.0 0.66 1.42) = 1.004% kept HA GLU- 56 - HE21 GLN 16 2.941% * 0.7256% (0.41 1.0 0.54 0.53) = 0.726% HA PRO 59 - HE21 GLN 16 2.941% * 0.5939% (0.16 1.0 1.14 0.75) = 0.594% HA ARG+ 84 - HE21 GLN 16 2.941% * 0.5567% (0.63 1.0 0.27 0.02) = 0.557% HA SER 85 - HE21 GLN 16 2.941% * 0.3409% (0.62 1.0 0.17 0.02) = 0.341% HA ALA 91 - HE21 GLN 16 2.941% * 0.2708% (0.61 1.0 0.13 0.02) = 0.271% HA THR 106 - HE21 GLN 16 2.941% * 0.1045% (0.38 1.0 0.08 0.02) = 0.105% HA VAL 65 - HN ARG+ 84 2.941% * 0.0658% (0.99 1.0 0.02 0.02) = 0.066% HD3 PRO 59 - HN ARG+ 84 2.941% * 0.0646% (0.98 1.0 0.02 0.02) = 0.065% HA ALA 91 - HN ARG+ 84 2.941% * 0.0636% (0.96 1.0 0.02 0.02) = 0.064% HA GLU- 75 - HN ARG+ 84 2.941% * 0.0572% (0.86 1.0 0.02 0.02) = 0.057% HA GLU- 18 - HN ARG+ 84 2.941% * 0.0479% (0.72 1.0 0.02 0.02) = 0.048% HA GLU- 56 - HN ARG+ 84 2.941% * 0.0426% (0.64 1.0 0.02 0.02) = 0.043% HA VAL 65 - HE21 GLN 16 2.941% * 0.0416% (0.63 1.0 0.02 0.02) = 0.042% HA VAL 73 - HN ARG+ 84 2.941% * 0.0414% (0.62 1.0 0.02 0.02) = 0.041% HA THR 106 - HN ARG+ 84 2.941% * 0.0400% (0.60 1.0 0.02 0.02) = 0.040% HA2 GLY 114 - HN ARG+ 84 2.941% * 0.0347% (0.52 1.0 0.02 0.02) = 0.035% HA HIS+ 4 - HN ARG+ 84 2.941% * 0.0271% (0.41 1.0 0.02 0.02) = 0.027% HA LEU 90 - HN ARG+ 84 2.941% * 0.0271% (0.41 1.0 0.02 0.14) = 0.027% HA2 GLY 114 - HE21 GLN 16 2.941% * 0.0220% (0.33 1.0 0.02 0.02) = 0.022% HA LYS+ 108 - HN ARG+ 84 2.941% * 0.0183% (0.28 1.0 0.02 0.02) = 0.018% HA HIS+ 4 - HE21 GLN 16 2.941% * 0.0172% (0.26 1.0 0.02 0.02) = 0.017% HA PRO 59 - HN ARG+ 84 2.941% * 0.0164% (0.25 1.0 0.02 0.02) = 0.016% HA LYS+ 108 - HE21 GLN 16 2.941% * 0.0116% (0.18 1.0 0.02 0.38) = 0.012% Peak 574 (1.87, 7.32, 121.07 ppm): 20 chemical-shift based assignments, quality = 0.667, support = 3.48, residual support = 32.8: * O HB3 ARG+ 84 - HN ARG+ 84 5.000% * 83.6458% (0.76 10.0 3.24 15.76) = 83.646% kept HD3 PRO 52 - HE21 GLN 16 5.000% * 6.7634% (0.17 1.0 7.09 258.54) = 6.763% kept HB3 GLN 16 - HE21 GLN 16 5.000% * 5.2100% (0.21 1.0 4.41 35.12) = 5.210% kept HD3 PRO 52 - HN ARG+ 84 5.000% * 3.1035% (0.27 1.0 2.06 11.22) = 3.103% kept HB3 ARG+ 84 - HE21 GLN 16 5.000% * 0.7064% (0.48 1.0 0.27 0.02) = 0.706% HG3 LYS+ 120 - HN ARG+ 84 5.000% * 0.0752% (0.68 1.0 0.02 0.02) = 0.075% HB2 PRO 104 - HN ARG+ 84 5.000% * 0.0708% (0.64 1.0 0.02 0.02) = 0.071% HB3 LYS+ 72 - HN ARG+ 84 5.000% * 0.0664% (0.60 1.0 0.02 0.02) = 0.066% HB2 GLU- 10 - HN ARG+ 84 5.000% * 0.0533% (0.48 1.0 0.02 0.02) = 0.053% HG3 LYS+ 120 - HE21 GLN 16 5.000% * 0.0476% (0.43 1.0 0.02 0.15) = 0.048% HB2 PRO 104 - HE21 GLN 16 5.000% * 0.0448% (0.41 1.0 0.02 0.02) = 0.045% HB3 LYS+ 72 - HE21 GLN 16 5.000% * 0.0420% (0.38 1.0 0.02 0.02) = 0.042% HB3 GLN 16 - HN ARG+ 84 5.000% * 0.0373% (0.34 1.0 0.02 0.02) = 0.037% HB2 GLU- 10 - HE21 GLN 16 5.000% * 0.0337% (0.31 1.0 0.02 0.02) = 0.034% HB2 LYS+ 66 - HN ARG+ 84 5.000% * 0.0273% (0.25 1.0 0.02 0.02) = 0.027% HB2 LYS+ 66 - HE21 GLN 16 5.000% * 0.0173% (0.16 1.0 0.02 0.02) = 0.017% HG3 PRO 112 - HN ARG+ 84 5.000% * 0.0169% (0.15 1.0 0.02 0.02) = 0.017% HB3 PRO 59 - HN ARG+ 84 5.000% * 0.0169% (0.15 1.0 0.02 0.02) = 0.017% HB3 PRO 59 - HE21 GLN 16 5.000% * 0.0107% (0.10 1.0 0.02 0.75) = 0.011% HG3 PRO 112 - HE21 GLN 16 5.000% * 0.0107% (0.10 1.0 0.02 0.02) = 0.011% Peak 575 (1.66, 7.32, 121.07 ppm): 28 chemical-shift based assignments, quality = 0.637, support = 2.95, residual support = 35.6: * HG3 ARG+ 84 - HN ARG+ 84 3.571% * 48.4636% (1.00 3.70 15.76) = 48.464% kept HD3 PRO 52 - HE21 GLN 16 3.571% * 10.3892% (0.11 7.09 258.54) = 10.389% kept HB3 ARG+ 22 - HE21 GLN 16 3.571% * 7.1275% (0.55 0.99 0.02) = 7.127% kept HD3 LYS+ 66 - HE21 GLN 16 3.571% * 5.2423% (0.55 0.73 0.02) = 5.242% kept HD3 PRO 52 - HN ARG+ 84 3.571% * 4.7672% (0.18 2.06 11.22) = 4.767% kept HG2 LYS+ 66 - HE21 GLN 16 3.571% * 4.3885% (0.46 0.73 0.02) = 4.388% kept HB2 GLU- 18 - HE21 GLN 16 3.571% * 3.8869% (0.33 0.89 1.42) = 3.887% kept HB3 GLU- 18 - HE21 GLN 16 3.571% * 3.6995% (0.31 0.92 1.42) = 3.700% kept HG LEU 23 - HE21 GLN 16 3.571% * 2.9582% (0.10 2.31 13.83) = 2.958% kept HD3 LYS+ 55 - HE21 GLN 16 3.571% * 2.7106% (0.14 1.47 2.71) = 2.711% kept HG3 ARG+ 84 - HE21 GLN 16 3.571% * 2.6306% (0.63 0.32 0.02) = 2.631% kept HB2 HIS+ 8 - HE21 GLN 16 3.571% * 0.8747% (0.63 0.11 0.02) = 0.875% HB3 MET 97 - HE21 GLN 16 3.571% * 0.8676% (0.58 0.11 0.19) = 0.868% HB2 HIS+ 8 - HN ARG+ 84 3.571% * 0.2620% (1.00 0.02 0.02) = 0.262% HB3 MET 97 - HN ARG+ 84 3.571% * 0.2418% (0.92 0.02 0.02) = 0.242% HB3 ARG+ 22 - HN ARG+ 84 3.571% * 0.2272% (0.86 0.02 0.02) = 0.227% HD3 LYS+ 66 - HN ARG+ 84 3.571% * 0.2272% (0.86 0.02 0.02) = 0.227% HB3 MET 126 - HN ARG+ 84 3.571% * 0.1902% (0.72 0.02 0.02) = 0.190% HG2 LYS+ 66 - HN ARG+ 84 3.571% * 0.1902% (0.72 0.02 0.02) = 0.190% HB2 GLU- 18 - HN ARG+ 84 3.571% * 0.1378% (0.52 0.02 0.02) = 0.138% HB3 GLU- 18 - HN ARG+ 84 3.571% * 0.1275% (0.48 0.02 0.02) = 0.128% HB3 MET 126 - HE21 GLN 16 3.571% * 0.1204% (0.46 0.02 0.02) = 0.120% HB VAL 99 - HN ARG+ 84 3.571% * 0.0583% (0.22 0.02 0.02) = 0.058% HD3 LYS+ 55 - HN ARG+ 84 3.571% * 0.0583% (0.22 0.02 0.02) = 0.058% HD2 LYS+ 120 - HN ARG+ 84 3.571% * 0.0459% (0.17 0.02 0.02) = 0.046% HG LEU 23 - HN ARG+ 84 3.571% * 0.0404% (0.15 0.02 0.02) = 0.040% HB VAL 99 - HE21 GLN 16 3.571% * 0.0369% (0.14 0.02 0.61) = 0.037% HD2 LYS+ 120 - HE21 GLN 16 3.571% * 0.0290% (0.11 0.02 0.15) = 0.029% Peak 576 (4.65, 7.32, 121.07 ppm): 10 chemical-shift based assignments, quality = 0.327, support = 2.39, residual support = 27.7: O HA TYR 83 - HN ARG+ 84 10.000% * 76.1905% (0.34 10.0 2.02 2.10) = 76.190% kept HD3 PRO 52 - HE21 GLN 16 10.000% * 9.8647% (0.12 1.0 7.09 258.54) = 9.865% kept HA LYS+ 20 - HE21 GLN 16 10.000% * 5.3729% (0.63 1.0 0.76 0.02) = 5.373% kept HD3 PRO 52 - HN ARG+ 84 10.000% * 4.5265% (0.20 1.0 2.06 11.22) = 4.527% kept HA ASP- 36 - HE21 GLN 16 10.000% * 2.0477% (0.53 1.0 0.35 0.02) = 2.048% kept HA TYR 83 - HE21 GLN 16 10.000% * 1.2718% (0.21 1.0 0.53 5.82) = 1.272% kept HA LYS+ 20 - HN ARG+ 84 10.000% * 0.2229% (0.99 1.0 0.02 0.02) = 0.223% HA LYS+ 120 - HN ARG+ 84 10.000% * 0.1938% (0.86 1.0 0.02 0.02) = 0.194% HA ASP- 36 - HN ARG+ 84 10.000% * 0.1866% (0.83 1.0 0.02 0.02) = 0.187% HA LYS+ 120 - HE21 GLN 16 10.000% * 0.1227% (0.55 1.0 0.02 0.15) = 0.123% Peak 577 (3.68, 7.32, 121.07 ppm): 12 chemical-shift based assignments, quality = 0.626, support = 4.22, residual support = 122.6: HD3 PRO 52 - HE21 GLN 16 8.333% * 34.1586% (0.52 7.09 258.54) = 34.159% kept HA ILE 48 - HE21 GLN 16 8.333% * 25.6296% (0.63 4.41 20.19) = 25.630% kept HD3 PRO 52 - HN ARG+ 84 8.333% * 15.6742% (0.82 2.06 11.22) = 15.674% kept HD2 PRO 52 - HE21 GLN 16 8.333% * 10.2816% (0.56 1.97 258.54) = 10.282% kept HA LYS+ 81 - HE21 GLN 16 8.333% * 7.7920% (0.62 1.35 1.17) = 7.792% kept HD2 PRO 52 - HN ARG+ 84 8.333% * 5.7258% (0.89 0.69 11.22) = 5.726% kept HA ILE 48 - HN ARG+ 84 8.333% * 0.1835% (0.99 0.02 0.02) = 0.183% HA SER 27 - HN ARG+ 84 8.333% * 0.1823% (0.99 0.02 0.02) = 0.182% HA LYS+ 81 - HN ARG+ 84 8.333% * 0.1823% (0.99 0.02 0.02) = 0.182% HA SER 27 - HE21 GLN 16 8.333% * 0.1154% (0.62 0.02 0.02) = 0.115% HB2 HIS+ 4 - HN ARG+ 84 8.333% * 0.0459% (0.25 0.02 0.02) = 0.046% HB2 HIS+ 4 - HE21 GLN 16 8.333% * 0.0290% (0.16 0.02 0.02) = 0.029% Peak 578 (8.41, 8.42, 120.82 ppm): 1 diagonal assignment: * HN HIS+ 6 - HN HIS+ 6 (0.79) kept Peak 579 (4.75, 8.42, 120.82 ppm): 7 chemical-shift based assignments, quality = 0.924, support = 0.981, residual support = 3.04: * O HA HIS+ 5 - HN HIS+ 6 14.286% * 97.7224% (0.93 10.0 1.00 3.11) = 97.722% kept HA HIS+ 7 - HN HIS+ 6 14.286% * 1.7871% (0.72 1.0 0.24 0.02) = 1.787% kept HA MET 118 - HN HIS+ 6 14.286% * 0.1968% (0.94 1.0 0.02 0.02) = 0.197% HA VAL 40 - HN HIS+ 6 14.286% * 0.1933% (0.92 1.0 0.02 0.02) = 0.193% HA PRO 31 - HN HIS+ 6 14.286% * 0.0390% (0.19 1.0 0.02 0.02) = 0.039% HD3 PRO 52 - HN HIS+ 6 14.286% * 0.0310% (0.15 1.0 0.02 0.02) = 0.031% HA ASP- 115 - HN HIS+ 6 14.286% * 0.0304% (0.15 1.0 0.02 0.02) = 0.030% Peak 580 (2.75, 8.45, 120.81 ppm): 8 chemical-shift based assignments, quality = 0.187, support = 0.894, residual support = 1.32: O HB3 HIS+ 6 - HN HIS+ 6 12.500% * 67.6320% (0.08 10.0 1.00 0.62) = 67.632% kept * HB2 HIS+ 5 - HN HIS+ 6 12.500% * 28.9635% (0.46 1.0 0.75 3.11) = 28.963% kept HA1 GLY 58 - HN HIS+ 6 12.500% * 0.7257% (0.43 1.0 0.02 0.02) = 0.726% HE3 LYS+ 20 - HN HIS+ 6 12.500% * 0.6927% (0.41 1.0 0.02 0.02) = 0.693% HD3 PRO 52 - HN HIS+ 6 12.500% * 0.6733% (0.40 1.0 0.02 0.02) = 0.673% HB3 PHE 21 - HN HIS+ 6 12.500% * 0.5305% (0.31 1.0 0.02 0.02) = 0.531% HB3 ASN 15 - HN HIS+ 6 12.500% * 0.4064% (0.24 1.0 0.02 0.02) = 0.406% HB3 ASP- 115 - HN HIS+ 6 12.500% * 0.3759% (0.22 1.0 0.02 0.02) = 0.376% Not enough quality. Peak unassigned. Peak 581 (4.75, 8.45, 120.81 ppm): 7 chemical-shift based assignments, quality = 0.452, support = 0.982, residual support = 3.05: O HA HIS+ 5 - HN HIS+ 6 14.286% * 97.8217% (0.46 10.0 1.00 3.11) = 97.822% kept HA HIS+ 7 - HN HIS+ 6 14.286% * 1.6884% (0.33 1.0 0.24 0.02) = 1.688% kept HA MET 118 - HN HIS+ 6 14.286% * 0.1961% (0.46 1.0 0.02 0.02) = 0.196% HA VAL 40 - HN HIS+ 6 14.286% * 0.1943% (0.45 1.0 0.02 0.02) = 0.194% HA PRO 31 - HN HIS+ 6 14.286% * 0.0343% (0.08 1.0 0.02 0.02) = 0.034% HA ASP- 115 - HN HIS+ 6 14.286% * 0.0343% (0.08 1.0 0.02 0.02) = 0.034% HD3 PRO 52 - HN HIS+ 6 14.286% * 0.0308% (0.07 1.0 0.02 0.02) = 0.031% 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): 18 chemical-shift based assignments, quality = 0.977, support = 2.61, residual support = 6.66: * O HA SER 85 - HN SER 85 5.556% * 49.6634% (1.00 10.0 2.50 6.25) = 49.663% kept O HA ARG+ 84 - HN SER 85 5.556% * 48.6800% (0.98 10.0 2.79 7.23) = 48.680% kept HD3 PRO 52 - HN SER 85 5.556% * 1.2080% (0.41 1.0 1.20 2.62) = 1.208% kept HD3 PRO 59 - HN SER 85 5.556% * 0.0497% (1.00 1.0 0.02 0.02) = 0.050% HA PRO 52 - HN SER 85 5.556% * 0.0497% (1.00 1.0 0.02 2.62) = 0.050% HA ALA 91 - HN SER 85 5.556% * 0.0496% (1.00 1.0 0.02 0.02) = 0.050% HA VAL 65 - HN SER 85 5.556% * 0.0492% (0.99 1.0 0.02 0.02) = 0.049% HA GLU- 75 - HN SER 85 5.556% * 0.0380% (0.76 1.0 0.02 0.02) = 0.038% HA THR 106 - HN SER 85 5.556% * 0.0361% (0.73 1.0 0.02 0.02) = 0.036% HA VAL 73 - HN SER 85 5.556% * 0.0321% (0.64 1.0 0.02 0.02) = 0.032% HA GLU- 18 - HN SER 85 5.556% * 0.0301% (0.61 1.0 0.02 0.02) = 0.030% HA GLU- 56 - HN SER 85 5.556% * 0.0261% (0.53 1.0 0.02 0.02) = 0.026% HA LEU 90 - HN SER 85 5.556% * 0.0261% (0.53 1.0 0.02 0.02) = 0.026% HA2 GLY 114 - HN SER 85 5.556% * 0.0204% (0.41 1.0 0.02 0.02) = 0.020% HA HIS+ 4 - HN SER 85 5.556% * 0.0153% (0.31 1.0 0.02 0.02) = 0.015% HA LYS+ 108 - HN SER 85 5.556% * 0.0098% (0.20 1.0 0.02 0.02) = 0.010% HA PRO 59 - HN SER 85 5.556% * 0.0087% (0.17 1.0 0.02 0.02) = 0.009% HA PRO 104 - HN SER 85 5.556% * 0.0077% (0.15 1.0 0.02 0.02) = 0.008% Peak 584 (3.85, 8.63, 120.72 ppm): 11 chemical-shift based assignments, quality = 0.496, support = 1.98, residual support = 4.74: O HB2 SER 85 - HN SER 85 9.091% * 71.3207% (0.34 10.0 2.14 6.25) = 71.321% kept * HD3 PRO 86 - HN SER 85 9.091% * 19.0347% (1.00 1.0 1.82 0.25) = 19.035% kept HD3 PRO 52 - HN SER 85 9.091% * 8.9083% (0.71 1.0 1.20 2.62) = 8.908% kept HB3 SER 88 - HN SER 85 9.091% * 0.1598% (0.76 1.0 0.02 0.02) = 0.160% HA VAL 87 - HN SER 85 9.091% * 0.1436% (0.69 1.0 0.02 0.02) = 0.144% HA LYS+ 44 - HN SER 85 9.091% * 0.1204% (0.58 1.0 0.02 0.02) = 0.120% HA ILE 48 - HN SER 85 9.091% * 0.1039% (0.50 1.0 0.02 0.02) = 0.104% HA VAL 13 - HN SER 85 9.091% * 0.0860% (0.41 1.0 0.02 0.02) = 0.086% HA2 GLY 92 - HN SER 85 9.091% * 0.0581% (0.28 1.0 0.02 0.02) = 0.058% HA VAL 125 - HN SER 85 9.091% * 0.0323% (0.15 1.0 0.02 0.02) = 0.032% HD3 PRO 116 - HN SER 85 9.091% * 0.0323% (0.15 1.0 0.02 0.02) = 0.032% Peak 585 (4.84, 8.63, 120.72 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 0.564, residual support = 0.453: HA THR 95 - HN SER 85 33.333% * 83.8222% (0.15 0.67 0.54) = 83.822% kept HA MET 97 - HN SER 85 33.333% * 11.1623% (0.69 0.02 0.02) = 11.162% kept HA GLU- 107 - HN SER 85 33.333% * 5.0155% (0.31 0.02 0.02) = 5.016% kept Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 586 (4.04, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.983, support = 2.1, residual support = 6.12: O HB3 SER 85 - HN SER 85 16.667% * 96.5068% (1.00 10.0 2.14 6.25) = 96.507% kept HD3 PRO 52 - HN SER 85 16.667% * 3.2873% (0.57 1.0 1.20 2.62) = 3.287% kept HA LYS+ 44 - HN SER 85 16.667% * 0.0869% (0.90 1.0 0.02 0.02) = 0.087% HB3 SER 77 - HN SER 85 16.667% * 0.0489% (0.51 1.0 0.02 0.02) = 0.049% HB2 SER 49 - HN SER 85 16.667% * 0.0433% (0.45 1.0 0.02 0.02) = 0.043% HB THR 38 - HN SER 85 16.667% * 0.0268% (0.28 1.0 0.02 0.02) = 0.027% Peak 587 (1.75, 8.63, 120.72 ppm): 8 chemical-shift based assignments, quality = 0.832, support = 2.37, residual support = 5.77: * HB2 ARG+ 84 - HN SER 85 12.500% * 76.0577% (0.90 2.91 7.23) = 76.058% kept HB VAL 94 - HN SER 85 12.500% * 13.7007% (0.94 0.50 0.54) = 13.701% kept HD3 PRO 52 - HN SER 85 12.500% * 7.6103% (0.22 1.20 2.62) = 7.610% kept HB3 ARG+ 53 - HN SER 85 12.500% * 1.5105% (0.34 0.15 0.02) = 1.510% kept HB2 HIS+ 7 - HN SER 85 12.500% * 0.5387% (0.92 0.02 0.02) = 0.539% HB3 GLU- 50 - HN SER 85 12.500% * 0.2841% (0.49 0.02 0.02) = 0.284% HG2 LYS+ 108 - HN SER 85 12.500% * 0.2190% (0.37 0.02 0.02) = 0.219% HB ILE 48 - HN SER 85 12.500% * 0.0790% (0.14 0.02 0.02) = 0.079% Peak 588 (1.89, 8.63, 120.72 ppm): 10 chemical-shift based assignments, quality = 0.688, support = 2.3, residual support = 5.52: * HB3 ARG+ 84 - HN SER 85 10.000% * 72.0834% (0.73 2.93 7.23) = 72.083% kept HB3 GLN 16 - HN SER 85 10.000% * 13.2176% (1.00 0.39 0.02) = 13.218% kept HD3 PRO 52 - HN SER 85 10.000% * 11.6689% (0.29 1.20 2.62) = 11.669% kept HB2 GLU- 10 - HN SER 85 10.000% * 0.6406% (0.94 0.02 0.02) = 0.641% HB3 CYS 123 - HN SER 85 10.000% * 0.5875% (0.87 0.02 0.02) = 0.587% HG3 LYS+ 120 - HN SER 85 10.000% * 0.5423% (0.80 0.02 0.02) = 0.542% HB3 MET 118 - HN SER 85 10.000% * 0.4381% (0.65 0.02 0.02) = 0.438% HB3 GLU- 54 - HN SER 85 10.000% * 0.3296% (0.49 0.02 0.02) = 0.330% HB3 GLN 102 - HN SER 85 10.000% * 0.3036% (0.45 0.02 0.02) = 0.304% HD3 LYS+ 63 - HN SER 85 10.000% * 0.1883% (0.28 0.02 0.02) = 0.188% Peak 589 (4.70, 8.63, 120.72 ppm): 7 chemical-shift based assignments, quality = 0.423, support = 0.701, residual support = 0.724: HA2 GLY 30 - HN SER 85 14.286% * 28.4175% (0.69 0.34 0.02) = 28.417% kept HD3 PRO 52 - HN SER 85 14.286% * 25.4877% (0.18 1.20 2.62) = 25.488% kept HA GLN 16 - HN SER 85 14.286% * 21.2863% (0.65 0.27 0.02) = 21.286% kept HA TYR 83 - HN SER 85 14.286% * 21.2551% (0.15 1.14 0.22) = 21.255% kept HA THR 61 - HN SER 85 14.286% * 1.3741% (0.57 0.02 0.02) = 1.374% kept HA ASN 119 - HN SER 85 14.286% * 1.1814% (0.49 0.02 0.02) = 1.181% kept HA PRO 31 - HN SER 85 14.286% * 0.9978% (0.41 0.02 0.02) = 0.998% Peak 590 (1.58, 7.98, 120.59 ppm): 26 chemical-shift based assignments, quality = 0.435, support = 2.35, residual support = 25.3: HB3 LYS+ 32 - HE22 GLN 16 3.846% * 20.8055% (0.68 2.33 10.54) = 20.805% kept HG LEU 17 - HE22 GLN 16 3.846% * 19.9504% (0.46 3.26 22.84) = 19.950% kept HD3 LYS+ 32 - HE22 GLN 16 3.846% * 13.8772% (0.35 3.02 10.54) = 13.877% kept HB3 LEU 17 - HE22 GLN 16 3.846% * 11.2334% (0.27 3.17 22.84) = 11.233% kept HB ILE 19 - HE22 GLN 16 3.846% * 5.8379% (0.49 0.90 1.44) = 5.838% kept HD3 PRO 52 - HE22 GLN 16 3.846% * 5.5722% (0.11 3.97 258.54) = 5.572% kept HB2 PRO 31 - HE22 GLN 16 3.846% * 5.5446% (0.66 0.64 0.13) = 5.545% kept HG3 LYS+ 60 - HE22 GLN 16 3.846% * 4.7204% (0.52 0.69 0.12) = 4.720% kept HD3 LYS+ 60 - HE22 GLN 16 3.846% * 3.6803% (0.41 0.69 0.12) = 3.680% kept HD3 PRO 52 - HN LEU 43 3.846% * 3.3169% (0.15 1.70 1.02) = 3.317% kept HG3 LYS+ 110 - HN LEU 43 3.846% * 1.1457% (0.25 0.35 0.02) = 1.146% kept HG3 LYS+ 110 - HE22 GLN 16 3.846% * 1.1401% (0.18 0.48 0.10) = 1.140% kept HG2 LYS+ 110 - HE22 GLN 16 3.846% * 1.0206% (0.16 0.49 0.10) = 1.021% kept HB3 LEU 90 - HE22 GLN 16 3.846% * 0.5512% (0.14 0.29 0.02) = 0.551% HB3 LYS+ 32 - HN LEU 43 3.846% * 0.2480% (0.94 0.02 0.02) = 0.248% HB2 PRO 31 - HN LEU 43 3.846% * 0.2420% (0.92 0.02 0.02) = 0.242% HG3 LYS+ 60 - HN LEU 43 3.846% * 0.1903% (0.72 0.02 0.02) = 0.190% HB ILE 19 - HN LEU 43 3.846% * 0.1801% (0.68 0.02 0.02) = 0.180% HG LEU 17 - HN LEU 43 3.846% * 0.1696% (0.64 0.02 0.11) = 0.170% HD3 LYS+ 60 - HN LEU 43 3.846% * 0.1484% (0.56 0.02 0.02) = 0.148% HD3 LYS+ 32 - HN LEU 43 3.846% * 0.1276% (0.48 0.02 0.02) = 0.128% HB3 LEU 17 - HN LEU 43 3.846% * 0.0984% (0.37 0.02 0.11) = 0.098% HG2 LYS+ 110 - HN LEU 43 3.846% * 0.0584% (0.22 0.02 0.02) = 0.058% HB3 LEU 9 - HN LEU 43 3.846% * 0.0519% (0.20 0.02 0.02) = 0.052% HB3 LEU 90 - HN LEU 43 3.846% * 0.0519% (0.20 0.02 0.02) = 0.052% HB3 LEU 9 - HE22 GLN 16 3.846% * 0.0374% (0.14 0.02 0.02) = 0.037% Peak 591 (-0.12, 7.98, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.621, support = 3.63, residual support = 24.8: QD1 LEU 43 - HN LEU 43 50.000% * 67.2456% (0.68 4.07 35.54) = 67.246% kept QD1 LEU 43 - HE22 GLN 16 50.000% * 32.7544% (0.49 2.75 2.65) = 32.754% kept Peak 592 (2.09, 7.98, 120.59 ppm): 26 chemical-shift based assignments, quality = 0.734, support = 3.48, residual support = 37.9: * O HB2 LEU 43 - HN LEU 43 3.846% * 51.6962% (0.94 10.0 3.92 35.54) = 51.696% kept O HB3 LEU 43 - HN LEU 43 3.846% * 30.9401% (0.56 10.0 3.77 35.54) = 30.940% kept HD3 PRO 52 - HE22 GLN 16 3.846% * 3.2393% (0.30 1.0 3.97 258.54) = 3.239% kept HB2 LEU 43 - HE22 GLN 16 3.846% * 3.0071% (0.68 1.0 1.61 2.65) = 3.007% kept HB3 GLU- 75 - HE22 GLN 16 3.846% * 2.3829% (0.72 1.0 1.21 0.02) = 2.383% kept HB3 LEU 43 - HE22 GLN 16 3.846% * 2.1620% (0.41 1.0 1.94 2.65) = 2.162% kept HD3 PRO 52 - HN LEU 43 3.846% * 1.9282% (0.41 1.0 1.70 1.02) = 1.928% kept HB2 LYS+ 110 - HE22 GLN 16 3.846% * 1.3306% (0.66 1.0 0.73 0.10) = 1.331% kept HG3 GLU- 56 - HE22 GLN 16 3.846% * 0.9503% (0.38 1.0 0.92 0.53) = 0.950% HD3 LYS+ 110 - HE22 GLN 16 3.846% * 0.8448% (0.62 1.0 0.49 0.10) = 0.845% HG3 ARG+ 53 - HE22 GLN 16 3.846% * 0.4069% (0.14 1.0 1.04 0.15) = 0.407% HA1 GLY 58 - HE22 GLN 16 3.846% * 0.3377% (0.13 1.0 0.95 1.21) = 0.338% HB VAL 87 - HE22 GLN 16 3.846% * 0.2305% (0.69 1.0 0.12 0.02) = 0.231% HB3 LYS+ 120 - HE22 GLN 16 3.846% * 0.0823% (0.35 1.0 0.09 0.15) = 0.082% HB3 GLU- 75 - HN LEU 43 3.846% * 0.0546% (0.99 1.0 0.02 0.02) = 0.055% HB VAL 87 - HN LEU 43 3.846% * 0.0527% (0.96 1.0 0.02 0.02) = 0.053% HB VAL 125 - HN LEU 43 3.846% * 0.0527% (0.96 1.0 0.02 0.02) = 0.053% HB VAL 65 - HN LEU 43 3.846% * 0.0517% (0.94 1.0 0.02 0.02) = 0.052% HB2 LYS+ 110 - HN LEU 43 3.846% * 0.0504% (0.92 1.0 0.02 0.02) = 0.050% HD3 LYS+ 110 - HN LEU 43 3.846% * 0.0474% (0.86 1.0 0.02 0.02) = 0.047% HB VAL 125 - HE22 GLN 16 3.846% * 0.0380% (0.69 1.0 0.02 0.02) = 0.038% HB VAL 65 - HE22 GLN 16 3.846% * 0.0373% (0.68 1.0 0.02 0.02) = 0.037% HG3 GLU- 56 - HN LEU 43 3.846% * 0.0288% (0.52 1.0 0.02 0.02) = 0.029% HB3 LYS+ 120 - HN LEU 43 3.846% * 0.0266% (0.48 1.0 0.02 0.02) = 0.027% HG3 ARG+ 53 - HN LEU 43 3.846% * 0.0108% (0.20 1.0 0.02 0.02) = 0.011% HA1 GLY 58 - HN LEU 43 3.846% * 0.0098% (0.18 1.0 0.02 0.02) = 0.010% Peak 593 (1.43, 7.98, 120.59 ppm): 20 chemical-shift based assignments, quality = 0.513, support = 1.71, residual support = 3.32: HD3 LYS+ 44 - HE22 GLN 16 5.000% * 17.4314% (0.52 2.54 6.79) = 17.431% kept HG3 LYS+ 55 - HE22 GLN 16 5.000% * 17.2407% (0.70 1.86 2.71) = 17.241% kept HD3 LYS+ 44 - HN LEU 43 5.000% * 14.6955% (0.72 1.54 1.05) = 14.695% kept HG LEU 74 - HE22 GLN 16 5.000% * 9.8426% (0.25 3.03 12.10) = 9.843% kept HB3 LYS+ 60 - HE22 GLN 16 5.000% * 9.7217% (0.70 1.05 0.12) = 9.722% kept * QB ALA 42 - HN LEU 43 5.000% * 6.3461% (0.25 1.94 0.42) = 6.346% kept HG LEU 74 - HN LEU 43 5.000% * 5.2095% (0.34 1.16 2.42) = 5.209% kept QG2 THR 38 - HE22 GLN 16 5.000% * 4.0570% (0.22 1.39 1.97) = 4.057% kept HG LEU 90 - HE22 GLN 16 5.000% * 3.8065% (0.68 0.43 0.02) = 3.806% kept QG2 THR 38 - HN LEU 43 5.000% * 3.7064% (0.31 0.91 1.76) = 3.706% kept HG3 LYS+ 108 - HE22 GLN 16 5.000% * 2.9902% (0.52 0.44 0.38) = 2.990% kept QB ALA 42 - HE22 GLN 16 5.000% * 1.5758% (0.18 0.67 0.02) = 1.576% kept QB ALA 37 - HN LEU 43 5.000% * 1.3309% (0.31 0.33 0.02) = 1.331% kept QB ALA 37 - HE22 GLN 16 5.000% * 0.6557% (0.22 0.22 0.02) = 0.656% HB3 LYS+ 60 - HN LEU 43 5.000% * 0.2574% (0.98 0.02 0.02) = 0.257% HG3 LYS+ 55 - HN LEU 43 5.000% * 0.2574% (0.98 0.02 0.02) = 0.257% HD3 LYS+ 113 - HN LEU 43 5.000% * 0.2534% (0.96 0.02 0.02) = 0.253% HG LEU 90 - HN LEU 43 5.000% * 0.2484% (0.94 0.02 0.02) = 0.248% HG3 LYS+ 108 - HN LEU 43 5.000% * 0.1907% (0.72 0.02 0.02) = 0.191% HD3 LYS+ 113 - HE22 GLN 16 5.000% * 0.1826% (0.69 0.02 0.02) = 0.183% Peak 594 (3.74, 7.98, 120.59 ppm): 12 chemical-shift based assignments, quality = 0.872, support = 2.97, residual support = 48.9: O HA LEU 43 - HN LEU 43 8.333% * 72.6818% (0.98 10.0 3.13 35.54) = 72.682% kept HD3 PRO 52 - HE22 GLN 16 8.333% * 8.3938% (0.57 1.0 3.97 258.54) = 8.394% kept HA ILE 48 - HE22 GLN 16 8.333% * 5.6436% (0.68 1.0 2.24 20.19) = 5.644% kept HA LEU 43 - HE22 GLN 16 8.333% * 5.0419% (0.70 1.0 1.92 2.65) = 5.042% kept HD3 PRO 52 - HN LEU 43 8.333% * 4.9964% (0.79 1.0 1.70 1.02) = 4.996% kept HA LYS+ 44 - HE22 GLN 16 8.333% * 1.1493% (0.11 1.0 2.85 6.79) = 1.149% kept HA LYS+ 44 - HN LEU 43 8.333% * 1.0529% (0.15 1.0 1.88 1.05) = 1.053% kept HD3 PRO 104 - HE22 GLN 16 8.333% * 0.8820% (0.55 1.0 0.43 0.02) = 0.882% HA ILE 48 - HN LEU 43 8.333% * 0.0699% (0.94 1.0 0.02 0.02) = 0.070% HD3 PRO 104 - HN LEU 43 8.333% * 0.0567% (0.76 1.0 0.02 0.02) = 0.057% HB3 SER 27 - HN LEU 43 8.333% * 0.0185% (0.25 1.0 0.02 0.02) = 0.018% HB3 SER 27 - HE22 GLN 16 8.333% * 0.0133% (0.18 1.0 0.02 0.02) = 0.013% Peak 595 (3.43, 7.98, 120.59 ppm): 14 chemical-shift based assignments, quality = 0.68, support = 2.34, residual support = 73.8: HD3 PRO 52 - HE22 GLN 16 7.143% * 27.2499% (0.68 3.97 258.54) = 27.250% kept HD3 PRO 52 - HN LEU 43 7.143% * 16.2205% (0.95 1.70 1.02) = 16.221% kept HB2 SER 69 - HE22 GLN 16 7.143% * 12.9184% (0.70 1.83 5.60) = 12.918% kept HA VAL 62 - HE22 GLN 16 7.143% * 12.5415% (0.64 1.94 6.77) = 12.542% kept HB THR 79 - HE22 GLN 16 7.143% * 10.6865% (0.71 1.49 1.55) = 10.687% kept HA VAL 80 - HE22 GLN 16 7.143% * 8.3068% (0.29 2.80 8.35) = 8.307% kept HA THR 39 - HE22 GLN 16 7.143% * 5.2530% (0.62 0.84 3.08) = 5.253% kept HA ILE 48 - HE22 GLN 16 7.143% * 2.8993% (0.13 2.24 20.19) = 2.899% kept HB2 SER 69 - HN LEU 43 7.143% * 1.9191% (0.98 0.20 0.02) = 1.919% kept HA THR 39 - HN LEU 43 7.143% * 1.5085% (0.86 0.17 0.02) = 1.508% kept HB THR 79 - HN LEU 43 7.143% * 0.1985% (0.99 0.02 0.02) = 0.199% HA VAL 62 - HN LEU 43 7.143% * 0.1796% (0.89 0.02 0.02) = 0.180% HA VAL 80 - HN LEU 43 7.143% * 0.0824% (0.41 0.02 0.02) = 0.082% HA ILE 48 - HN LEU 43 7.143% * 0.0359% (0.18 0.02 0.02) = 0.036% Peak 596 (0.47, 7.98, 120.59 ppm): 6 chemical-shift based assignments, quality = 0.769, support = 2.7, residual support = 22.1: QD2 LEU 43 - HN LEU 43 16.667% * 55.5823% (1.00 3.43 35.54) = 55.582% kept QD2 LEU 43 - HE22 GLN 16 16.667% * 19.5349% (0.72 1.67 2.65) = 19.535% kept QG2 ILE 68 - HE22 GLN 16 16.667% * 12.6641% (0.29 2.63 6.94) = 12.664% kept QD2 LEU 74 - HE22 GLN 16 16.667% * 7.2453% (0.27 1.65 12.10) = 7.245% kept QG2 ILE 68 - HN LEU 43 16.667% * 2.5404% (0.41 0.38 0.95) = 2.540% kept QD2 LEU 74 - HN LEU 43 16.667% * 2.4329% (0.37 0.40 2.42) = 2.433% kept Peak 597 (7.74, 7.98, 120.59 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.14) kept Reference assignment not found: HN ALA 42 - HN LEU 43 Peak 598 (8.21, 8.22, 120.46 ppm): 1 diagonal assignment: HN MET 118 - HN MET 118 (0.05) kept Reference assignment not found: HN ASN 119 - HN MET 118 Peak 601 (4.77, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 2 diagonal assignments: HE21 GLN 16 - HE21 GLN 16 (0.10) kept HE22 GLN 16 - HE22 GLN 16 (0.07) kept Peak 608 (1.98, 7.77, 120.25 ppm): 24 chemical-shift based assignments, quality = 0.101, support = 3.85, residual support = 156.6: HD3 PRO 52 - HE21 GLN 16 4.167% * 39.5862% (0.10 7.09 258.54) = 39.586% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 20.9157% (0.09 3.97 258.54) = 20.916% kept HB2 LYS+ 108 - HE22 GLN 16 4.167% * 5.9658% (0.26 0.39 0.38) = 5.966% kept HB2 HIS+ 14 - HE22 GLN 16 4.167% * 5.8004% (0.08 1.22 2.43) = 5.800% kept HG3 PRO 104 - HE21 GLN 16 4.167% * 2.9291% (0.21 0.24 0.02) = 2.929% kept HB3 GLU- 75 - HE22 GLN 16 4.167% * 2.8807% (0.04 1.21 0.02) = 2.881% kept HG3 PRO 104 - HE22 GLN 16 4.167% * 2.5685% (0.20 0.22 0.02) = 2.568% kept HB VAL 122 - HE22 GLN 16 4.167% * 2.3304% (0.07 0.61 0.02) = 2.330% kept HB3 GLU- 75 - HE21 GLN 16 4.167% * 2.1629% (0.04 0.86 0.02) = 2.163% kept HB2 HIS+ 14 - HE21 GLN 16 4.167% * 2.0932% (0.09 0.42 2.43) = 2.093% kept HG2 PRO 86 - HE21 GLN 16 4.167% * 2.0841% (0.10 0.34 0.02) = 2.084% kept HG3 PRO 116 - HE21 GLN 16 4.167% * 2.0034% (0.05 0.70 0.02) = 2.003% kept HG2 PRO 86 - HE22 GLN 16 4.167% * 1.6115% (0.10 0.28 0.02) = 1.611% kept HB3 GLU- 109 - HE22 GLN 16 4.167% * 1.4031% (0.07 0.33 0.02) = 1.403% kept HB VAL 105 - HE21 GLN 16 4.167% * 1.1802% (0.08 0.26 0.02) = 1.180% kept HB VAL 105 - HE22 GLN 16 4.167% * 1.0542% (0.07 0.25 0.02) = 1.054% kept HB VAL 13 - HE21 GLN 16 4.167% * 0.9696% (0.05 0.30 0.02) = 0.970% HG3 PRO 116 - HE22 GLN 16 4.167% * 0.7058% (0.05 0.26 0.02) = 0.706% HB VAL 13 - HE22 GLN 16 4.167% * 0.6964% (0.05 0.23 0.02) = 0.696% HG2 GLU- 64 - HE21 GLN 16 4.167% * 0.5118% (0.05 0.18 0.02) = 0.512% HB2 LYS+ 108 - HE21 GLN 16 4.167% * 0.3221% (0.27 0.02 0.38) = 0.322% HB3 GLU- 109 - HE21 GLN 16 4.167% * 0.0904% (0.08 0.02 0.02) = 0.090% HB VAL 122 - HE21 GLN 16 4.167% * 0.0810% (0.07 0.02 0.02) = 0.081% HG2 GLU- 64 - HE22 GLN 16 4.167% * 0.0537% (0.05 0.02 0.02) = 0.054% Peak 609 (1.90, 8.25, 120.21 ppm): 56 chemical-shift based assignments, quality = 0.629, support = 1.32, residual support = 21.9: * O HB3 MET 118 - HN MET 118 1.786% * 54.1292% (0.90 10.0 1.00 0.63) = 54.129% kept O HB3 GLN 16 - HN GLN 16 1.786% * 35.6875% (0.34 10.0 1.76 35.12) = 35.687% kept HD3 PRO 52 - HN GLN 16 1.786% * 3.4643% (0.16 1.0 3.51 258.54) = 3.464% kept HB3 GLN 16 - HN MET 118 1.786% * 1.5932% (0.55 1.0 0.49 0.71) = 1.593% kept HD3 PRO 52 - HN GLU- 12 1.786% * 1.3819% (0.29 1.0 0.80 0.47) = 1.382% kept HD3 PRO 52 - HN MET 118 1.786% * 1.0205% (0.27 1.0 0.64 0.02) = 1.021% kept HD3 PRO 52 - HN ASN 89 1.786% * 0.3533% (0.08 1.0 0.73 0.12) = 0.353% HB3 MET 118 - HN GLU- 12 1.786% * 0.1165% (0.97 1.0 0.02 0.02) = 0.116% HB3 GLU- 54 - HN GLU- 12 1.786% * 0.1124% (0.94 1.0 0.02 0.02) = 0.112% HB3 GLN 102 - HN GLU- 12 1.786% * 0.1102% (0.92 1.0 0.02 0.02) = 0.110% HB3 CYS 123 - HN GLU- 12 1.786% * 0.1075% (0.89 1.0 0.02 0.02) = 0.108% HB3 GLU- 54 - HN MET 118 1.786% * 0.1045% (0.87 1.0 0.02 0.02) = 0.104% HB3 GLN 102 - HN MET 118 1.786% * 0.1024% (0.85 1.0 0.02 0.02) = 0.102% HB3 CYS 123 - HN MET 118 1.786% * 0.0999% (0.83 1.0 0.02 0.02) = 0.100% HD3 LYS+ 63 - HN GLU- 12 1.786% * 0.0933% (0.78 1.0 0.02 0.02) = 0.093% HD3 LYS+ 63 - HN MET 118 1.786% * 0.0867% (0.72 1.0 0.02 0.02) = 0.087% HB3 GLN 16 - HN GLU- 12 1.786% * 0.0706% (0.59 1.0 0.02 0.02) = 0.071% HB3 MET 118 - HN GLN 16 1.786% * 0.0667% (0.55 1.0 0.02 0.71) = 0.067% HB3 GLU- 56 - HN GLU- 12 1.786% * 0.0659% (0.55 1.0 0.02 0.02) = 0.066% HB3 GLU- 54 - HN GLN 16 1.786% * 0.0644% (0.54 1.0 0.02 1.19) = 0.064% HB3 GLN 102 - HN GLN 16 1.786% * 0.0631% (0.52 1.0 0.02 0.11) = 0.063% HB3 CYS 123 - HN GLN 16 1.786% * 0.0616% (0.51 1.0 0.02 0.02) = 0.062% HB3 GLU- 56 - HN MET 118 1.786% * 0.0613% (0.51 1.0 0.02 0.02) = 0.061% HB2 LEU 23 - HN GLU- 12 1.786% * 0.0613% (0.51 1.0 0.02 0.02) = 0.061% HB2 LEU 23 - HN MET 118 1.786% * 0.0570% (0.47 1.0 0.02 0.02) = 0.057% HD3 LYS+ 63 - HN GLN 16 1.786% * 0.0534% (0.44 1.0 0.02 0.02) = 0.053% HB2 GLU- 10 - HN GLU- 12 1.786% * 0.0522% (0.43 1.0 0.02 0.02) = 0.052% HB2 GLU- 10 - HN MET 118 1.786% * 0.0485% (0.40 1.0 0.02 0.02) = 0.049% HB3 PRO 35 - HN GLU- 12 1.786% * 0.0479% (0.40 1.0 0.02 0.02) = 0.048% HB3 PRO 35 - HN MET 118 1.786% * 0.0445% (0.37 1.0 0.02 0.02) = 0.045% HB3 GLU- 56 - HN GLN 16 1.786% * 0.0378% (0.31 1.0 0.02 0.53) = 0.038% HB2 LEU 23 - HN GLN 16 1.786% * 0.0351% (0.29 1.0 0.02 13.83) = 0.035% HB3 MET 118 - HN ASN 89 1.786% * 0.0328% (0.27 1.0 0.02 0.02) = 0.033% HG3 LYS+ 120 - HN GLU- 12 1.786% * 0.0324% (0.27 1.0 0.02 0.02) = 0.032% HB ILE 29 - HN GLU- 12 1.786% * 0.0324% (0.27 1.0 0.02 0.02) = 0.032% HB3 GLU- 54 - HN ASN 89 1.786% * 0.0316% (0.26 1.0 0.02 0.02) = 0.032% HB3 GLN 102 - HN ASN 89 1.786% * 0.0310% (0.26 1.0 0.02 0.02) = 0.031% HB3 CYS 123 - HN ASN 89 1.786% * 0.0303% (0.25 1.0 0.02 0.02) = 0.030% HB ILE 29 - HN MET 118 1.786% * 0.0301% (0.25 1.0 0.02 0.02) = 0.030% HG3 LYS+ 120 - HN MET 118 1.786% * 0.0301% (0.25 1.0 0.02 0.02) = 0.030% HB2 GLU- 10 - HN GLN 16 1.786% * 0.0299% (0.25 1.0 0.02 0.02) = 0.030% HB3 PRO 35 - HN GLN 16 1.786% * 0.0274% (0.23 1.0 0.02 0.02) = 0.027% HD3 LYS+ 63 - HN ASN 89 1.786% * 0.0263% (0.22 1.0 0.02 0.02) = 0.026% HB3 ARG+ 84 - HN GLU- 12 1.786% * 0.0259% (0.22 1.0 0.02 0.02) = 0.026% HB3 ARG+ 84 - HN MET 118 1.786% * 0.0241% (0.20 1.0 0.02 0.02) = 0.024% HB3 GLN 16 - HN ASN 89 1.786% * 0.0199% (0.17 1.0 0.02 0.02) = 0.020% HB3 GLU- 56 - HN ASN 89 1.786% * 0.0186% (0.15 1.0 0.02 0.02) = 0.019% HG3 LYS+ 120 - HN GLN 16 1.786% * 0.0185% (0.15 1.0 0.02 0.15) = 0.019% HB ILE 29 - HN GLN 16 1.786% * 0.0185% (0.15 1.0 0.02 2.62) = 0.019% HB2 LEU 23 - HN ASN 89 1.786% * 0.0172% (0.14 1.0 0.02 0.02) = 0.017% HB3 ARG+ 84 - HN GLN 16 1.786% * 0.0148% (0.12 1.0 0.02 0.02) = 0.015% HB2 GLU- 10 - HN ASN 89 1.786% * 0.0147% (0.12 1.0 0.02 0.02) = 0.015% HB3 PRO 35 - HN ASN 89 1.786% * 0.0135% (0.11 1.0 0.02 0.02) = 0.013% HG3 LYS+ 120 - HN ASN 89 1.786% * 0.0091% (0.08 1.0 0.02 0.02) = 0.009% HB ILE 29 - HN ASN 89 1.786% * 0.0091% (0.08 1.0 0.02 0.02) = 0.009% HB3 ARG+ 84 - HN ASN 89 1.786% * 0.0073% (0.06 1.0 0.02 0.02) = 0.007% Peak 610 (4.22, 8.24, 120.21 ppm): 68 chemical-shift based assignments, quality = 0.907, support = 1.21, residual support = 8.31: O HA ALA 11 - HN GLU- 12 1.471% * 51.6963% (0.94 10.0 1.34 3.35) = 51.696% kept * O HA GLU- 12 - HN GLU- 12 1.471% * 40.6901% (1.00 10.0 1.00 0.46) = 40.690% kept HD3 PRO 52 - HN GLN 16 1.471% * 2.4717% (0.17 1.0 3.51 258.54) = 2.472% kept HD3 PRO 52 - HN GLU- 12 1.471% * 1.4489% (0.44 1.0 0.80 0.47) = 1.449% kept HD3 PRO 52 - HN MET 118 1.471% * 1.1476% (0.44 1.0 0.64 0.02) = 1.148% kept HA VAL 73 - HN GLN 16 1.471% * 0.4171% (0.13 1.0 0.79 1.72) = 0.417% HD3 PRO 52 - HN ASN 89 1.471% * 0.2008% (0.07 1.0 0.73 0.12) = 0.201% HB3 SER 49 - HN GLU- 12 1.471% * 0.0812% (0.99 1.0 0.02 0.02) = 0.081% HA GLU- 12 - HN MET 118 1.471% * 0.0811% (0.99 1.0 0.02 0.02) = 0.081% HB3 SER 49 - HN MET 118 1.471% * 0.0809% (0.99 1.0 0.02 0.02) = 0.081% HA LYS+ 110 - HN GLU- 12 1.471% * 0.0807% (0.99 1.0 0.02 0.02) = 0.081% HA LYS+ 110 - HN MET 118 1.471% * 0.0804% (0.98 1.0 0.02 0.02) = 0.080% HA ALA 42 - HN GLU- 12 1.471% * 0.0798% (0.98 1.0 0.02 0.02) = 0.080% HA ALA 42 - HN MET 118 1.471% * 0.0795% (0.97 1.0 0.02 0.02) = 0.080% HA ALA 11 - HN MET 118 1.471% * 0.0767% (0.94 1.0 0.02 0.02) = 0.077% HB3 HIS+ 14 - HN GLU- 12 1.471% * 0.0706% (0.86 1.0 0.02 0.02) = 0.071% HB3 HIS+ 14 - HN MET 118 1.471% * 0.0704% (0.86 1.0 0.02 0.02) = 0.070% HA GLU- 109 - HN GLU- 12 1.471% * 0.0652% (0.80 1.0 0.02 0.02) = 0.065% HA GLU- 109 - HN MET 118 1.471% * 0.0650% (0.79 1.0 0.02 0.02) = 0.065% HA SER 49 - HN GLU- 12 1.471% * 0.0559% (0.68 1.0 0.02 0.02) = 0.056% HA SER 49 - HN MET 118 1.471% * 0.0557% (0.68 1.0 0.02 0.02) = 0.056% HA GLU- 54 - HN GLU- 12 1.471% * 0.0526% (0.64 1.0 0.02 0.02) = 0.053% HA GLU- 54 - HN MET 118 1.471% * 0.0525% (0.64 1.0 0.02 0.02) = 0.052% HA ASP- 82 - HN GLU- 12 1.471% * 0.0428% (0.52 1.0 0.02 0.02) = 0.043% HA HIS+ 8 - HN GLU- 12 1.471% * 0.0428% (0.52 1.0 0.02 0.02) = 0.043% HA ASP- 82 - HN MET 118 1.471% * 0.0427% (0.52 1.0 0.02 0.02) = 0.043% HA HIS+ 8 - HN MET 118 1.471% * 0.0427% (0.52 1.0 0.02 0.02) = 0.043% HA GLU- 12 - HN GLN 16 1.471% * 0.0317% (0.39 1.0 0.02 0.02) = 0.032% HB3 SER 49 - HN GLN 16 1.471% * 0.0316% (0.39 1.0 0.02 4.29) = 0.032% HA LYS+ 110 - HN GLN 16 1.471% * 0.0314% (0.38 1.0 0.02 0.10) = 0.031% HA ALA 42 - HN GLN 16 1.471% * 0.0311% (0.38 1.0 0.02 0.02) = 0.031% HA ALA 11 - HN GLN 16 1.471% * 0.0300% (0.37 1.0 0.02 0.02) = 0.030% HB3 HIS+ 14 - HN GLN 16 1.471% * 0.0275% (0.34 1.0 0.02 2.43) = 0.027% HA VAL 73 - HN GLU- 12 1.471% * 0.0271% (0.33 1.0 0.02 0.02) = 0.027% HA VAL 73 - HN MET 118 1.471% * 0.0270% (0.33 1.0 0.02 0.02) = 0.027% HA GLU- 109 - HN GLN 16 1.471% * 0.0254% (0.31 1.0 0.02 0.02) = 0.025% HA GLU- 64 - HN GLU- 12 1.471% * 0.0226% (0.28 1.0 0.02 0.02) = 0.023% HA GLU- 64 - HN MET 118 1.471% * 0.0226% (0.28 1.0 0.02 0.02) = 0.023% HA SER 49 - HN GLN 16 1.471% * 0.0218% (0.27 1.0 0.02 4.29) = 0.022% HA GLU- 54 - HN GLN 16 1.471% * 0.0205% (0.25 1.0 0.02 1.19) = 0.021% HA ASP- 82 - HN GLN 16 1.471% * 0.0167% (0.20 1.0 0.02 0.02) = 0.017% HA HIS+ 8 - HN GLN 16 1.471% * 0.0167% (0.20 1.0 0.02 0.02) = 0.017% HA PRO 59 - HN GLU- 12 1.471% * 0.0161% (0.20 1.0 0.02 0.02) = 0.016% HA PRO 59 - HN MET 118 1.471% * 0.0161% (0.20 1.0 0.02 0.02) = 0.016% HA LYS+ 44 - HN GLU- 12 1.471% * 0.0157% (0.19 1.0 0.02 0.02) = 0.016% HA LYS+ 44 - HN MET 118 1.471% * 0.0157% (0.19 1.0 0.02 0.02) = 0.016% HA LYS+ 108 - HN GLU- 12 1.471% * 0.0143% (0.17 1.0 0.02 0.02) = 0.014% HA LYS+ 108 - HN MET 118 1.471% * 0.0142% (0.17 1.0 0.02 0.02) = 0.014% HA GLU- 12 - HN ASN 89 1.471% * 0.0124% (0.15 1.0 0.02 0.02) = 0.012% HB3 SER 49 - HN ASN 89 1.471% * 0.0124% (0.15 1.0 0.02 0.02) = 0.012% HA LYS+ 110 - HN ASN 89 1.471% * 0.0123% (0.15 1.0 0.02 0.02) = 0.012% HA ALA 42 - HN ASN 89 1.471% * 0.0122% (0.15 1.0 0.02 0.02) = 0.012% HA ALA 11 - HN ASN 89 1.471% * 0.0117% (0.14 1.0 0.02 0.02) = 0.012% HB3 HIS+ 14 - HN ASN 89 1.471% * 0.0108% (0.13 1.0 0.02 0.02) = 0.011% HA GLU- 109 - HN ASN 89 1.471% * 0.0099% (0.12 1.0 0.02 0.02) = 0.010% HA GLU- 64 - HN GLN 16 1.471% * 0.0088% (0.11 1.0 0.02 0.02) = 0.009% HA SER 49 - HN ASN 89 1.471% * 0.0085% (0.10 1.0 0.02 0.02) = 0.009% HA GLU- 54 - HN ASN 89 1.471% * 0.0080% (0.10 1.0 0.02 0.02) = 0.008% HA HIS+ 8 - HN ASN 89 1.471% * 0.0065% (0.08 1.0 0.02 0.02) = 0.007% HA ASP- 82 - HN ASN 89 1.471% * 0.0065% (0.08 1.0 0.02 0.02) = 0.007% HA PRO 59 - HN GLN 16 1.471% * 0.0063% (0.08 1.0 0.02 0.75) = 0.006% HA LYS+ 44 - HN GLN 16 1.471% * 0.0061% (0.07 1.0 0.02 6.79) = 0.006% HA LYS+ 108 - HN GLN 16 1.471% * 0.0056% (0.07 1.0 0.02 0.38) = 0.006% HA VAL 73 - HN ASN 89 1.471% * 0.0041% (0.05 1.0 0.02 0.02) = 0.004% HA GLU- 64 - HN ASN 89 1.471% * 0.0035% (0.04 1.0 0.02 0.02) = 0.003% HA PRO 59 - HN ASN 89 1.471% * 0.0025% (0.03 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN ASN 89 1.471% * 0.0024% (0.03 1.0 0.02 0.02) = 0.002% HA LYS+ 108 - HN ASN 89 1.471% * 0.0022% (0.03 1.0 0.02 0.02) = 0.002% Peak 611 (8.24, 8.25, 120.21 ppm): 3 diagonal assignments: * HN GLU- 12 - HN GLU- 12 (0.96) kept HN MET 118 - HN MET 118 (0.83) kept HN GLN 16 - HN GLN 16 (0.23) kept Peak 612 (1.34, 8.24, 120.21 ppm): 32 chemical-shift based assignments, quality = 0.64, support = 1.93, residual support = 9.35: * QB ALA 11 - HN GLU- 12 3.125% * 43.1508% (0.99 1.75 3.35) = 43.151% kept HB2 LEU 17 - HN GLN 16 3.125% * 28.1535% (0.37 3.04 22.84) = 28.154% kept HG LEU 74 - HN GLN 16 3.125% * 12.0811% (0.23 2.09 12.10) = 12.081% kept HB2 LEU 17 - HN MET 118 3.125% * 7.2356% (0.96 0.30 0.02) = 7.236% kept QB ALA 103 - HN GLN 16 3.125% * 3.3641% (0.11 1.26 0.36) = 3.364% kept HG13 ILE 19 - HN MET 118 3.125% * 1.0688% (0.48 0.09 0.02) = 1.069% kept QB ALA 103 - HN MET 118 3.125% * 0.6065% (0.28 0.09 0.02) = 0.607% QB ALA 11 - HN MET 118 3.125% * 0.4908% (0.99 0.02 0.02) = 0.491% HB2 LEU 17 - HN GLU- 12 3.125% * 0.4762% (0.96 0.02 0.02) = 0.476% HG3 LYS+ 20 - HN GLU- 12 3.125% * 0.3771% (0.76 0.02 0.02) = 0.377% HG3 LYS+ 20 - HN MET 118 3.125% * 0.3759% (0.76 0.02 0.02) = 0.376% HG LEU 74 - HN GLU- 12 3.125% * 0.2964% (0.60 0.02 0.02) = 0.296% HG LEU 74 - HN MET 118 3.125% * 0.2955% (0.60 0.02 0.02) = 0.295% HG13 ILE 19 - HN GLU- 12 3.125% * 0.2402% (0.48 0.02 0.02) = 0.240% HG3 ARG+ 22 - HN GLU- 12 3.125% * 0.2212% (0.45 0.02 0.02) = 0.221% HG3 ARG+ 22 - HN MET 118 3.125% * 0.2205% (0.44 0.02 0.02) = 0.221% QB ALA 11 - HN GLN 16 3.125% * 0.1918% (0.39 0.02 0.02) = 0.192% HG3 LYS+ 20 - HN GLN 16 3.125% * 0.1469% (0.30 0.02 0.02) = 0.147% QB ALA 103 - HN GLU- 12 3.125% * 0.1372% (0.28 0.02 0.02) = 0.137% QB ALA 91 - HN GLU- 12 3.125% * 0.1372% (0.28 0.02 0.02) = 0.137% QB ALA 91 - HN MET 118 3.125% * 0.1368% (0.28 0.02 0.02) = 0.137% HG13 ILE 19 - HN GLN 16 3.125% * 0.0936% (0.19 0.02 1.44) = 0.094% HG3 ARG+ 22 - HN GLN 16 3.125% * 0.0862% (0.17 0.02 0.02) = 0.086% QB ALA 11 - HN ASN 89 3.125% * 0.0751% (0.15 0.02 0.02) = 0.075% HB2 LEU 17 - HN ASN 89 3.125% * 0.0726% (0.15 0.02 0.02) = 0.073% HG3 LYS+ 20 - HN ASN 89 3.125% * 0.0575% (0.12 0.02 0.02) = 0.058% QB ALA 91 - HN GLN 16 3.125% * 0.0534% (0.11 0.02 0.02) = 0.053% HG LEU 74 - HN ASN 89 3.125% * 0.0452% (0.09 0.02 0.02) = 0.045% HG13 ILE 19 - HN ASN 89 3.125% * 0.0366% (0.07 0.02 0.02) = 0.037% HG3 ARG+ 22 - HN ASN 89 3.125% * 0.0337% (0.07 0.02 0.02) = 0.034% QB ALA 91 - HN ASN 89 3.125% * 0.0209% (0.04 0.02 0.02) = 0.021% QB ALA 103 - HN ASN 89 3.125% * 0.0209% (0.04 0.02 0.02) = 0.021% Peak 613 (2.20, 8.25, 120.21 ppm): 64 chemical-shift based assignments, quality = 0.259, support = 1.87, residual support = 72.1: HD3 PRO 52 - HN GLN 16 1.563% * 25.2952% (0.27 3.51 258.54) = 25.295% kept HG2 GLN 16 - HN GLN 16 1.563% * 18.3108% (0.21 3.32 35.12) = 18.311% kept HD3 PRO 52 - HN GLU- 12 1.563% * 10.0901% (0.47 0.80 0.47) = 10.090% kept HG2 GLN 16 - HN MET 118 1.563% * 8.6375% (0.34 0.96 0.71) = 8.637% kept * HG3 MET 118 - HN MET 118 1.563% * 7.4617% (0.28 1.01 0.63) = 7.462% kept HD3 PRO 52 - HN MET 118 1.563% * 7.4513% (0.44 0.64 0.02) = 7.451% kept HA1 GLY 58 - HN GLN 16 1.563% * 5.3396% (0.18 1.10 1.21) = 5.340% kept HD3 PRO 52 - HN ASN 89 1.563% * 2.5798% (0.13 0.73 0.12) = 2.580% kept HB3 PRO 52 - HN GLU- 12 1.563% * 2.0537% (0.22 0.36 0.47) = 2.054% kept HB3 PRO 52 - HN MET 118 1.563% * 1.8758% (0.20 0.35 0.02) = 1.876% kept HG2 GLN 16 - HN ASN 89 1.563% * 0.8702% (0.10 0.32 0.02) = 0.870% HB2 LYS+ 113 - HN GLU- 12 1.563% * 0.5126% (0.97 0.02 0.02) = 0.513% HG3 GLU- 54 - HN GLU- 12 1.563% * 0.5035% (0.95 0.02 0.02) = 0.504% HB2 LYS+ 113 - HN MET 118 1.563% * 0.4764% (0.90 0.02 0.02) = 0.476% HG2 MET 126 - HN GLU- 12 1.563% * 0.4742% (0.89 0.02 0.02) = 0.474% HG3 GLU- 54 - HN MET 118 1.563% * 0.4680% (0.88 0.02 0.02) = 0.468% HG2 MET 126 - HN MET 118 1.563% * 0.4407% (0.83 0.02 0.02) = 0.441% HG3 MET 126 - HN GLU- 12 1.563% * 0.3730% (0.70 0.02 0.02) = 0.373% HG3 MET 126 - HN MET 118 1.563% * 0.3467% (0.65 0.02 0.02) = 0.347% HG3 GLU- 109 - HN GLU- 12 1.563% * 0.3323% (0.63 0.02 0.02) = 0.332% HG3 GLU- 109 - HN MET 118 1.563% * 0.3089% (0.58 0.02 0.02) = 0.309% HB2 LYS+ 113 - HN GLN 16 1.563% * 0.2934% (0.55 0.02 0.02) = 0.293% HG3 GLU- 54 - HN GLN 16 1.563% * 0.2883% (0.54 0.02 1.19) = 0.288% HG2 MET 126 - HN GLN 16 1.563% * 0.2715% (0.51 0.02 0.02) = 0.271% HB2 GLU- 50 - HN GLU- 12 1.563% * 0.2703% (0.51 0.02 0.02) = 0.270% HB2 GLU- 50 - HN MET 118 1.563% * 0.2512% (0.47 0.02 0.02) = 0.251% HG3 GLU- 107 - HN GLU- 12 1.563% * 0.2500% (0.47 0.02 0.02) = 0.250% HG3 GLU- 107 - HN MET 118 1.563% * 0.2324% (0.44 0.02 0.02) = 0.232% HG3 MET 126 - HN GLN 16 1.563% * 0.2135% (0.40 0.02 0.02) = 0.214% HB3 PRO 104 - HN GLU- 12 1.563% * 0.2112% (0.40 0.02 0.02) = 0.211% HB3 PRO 104 - HN MET 118 1.563% * 0.1963% (0.37 0.02 0.02) = 0.196% HG2 GLN 16 - HN GLU- 12 1.563% * 0.1928% (0.36 0.02 0.02) = 0.193% HG3 GLU- 109 - HN GLN 16 1.563% * 0.1902% (0.36 0.02 0.02) = 0.190% HA1 GLY 58 - HN GLU- 12 1.563% * 0.1695% (0.32 0.02 0.02) = 0.170% HG3 MET 118 - HN GLU- 12 1.563% * 0.1586% (0.30 0.02 0.02) = 0.159% HA1 GLY 58 - HN MET 118 1.563% * 0.1576% (0.30 0.02 0.02) = 0.158% HB2 GLU- 50 - HN GLN 16 1.563% * 0.1547% (0.29 0.02 1.55) = 0.155% HB2 LYS+ 113 - HN ASN 89 1.563% * 0.1443% (0.27 0.02 0.02) = 0.144% HG3 GLU- 107 - HN GLN 16 1.563% * 0.1431% (0.27 0.02 0.25) = 0.143% HG3 GLU- 54 - HN ASN 89 1.563% * 0.1417% (0.27 0.02 0.02) = 0.142% HG2 MET 126 - HN ASN 89 1.563% * 0.1335% (0.25 0.02 0.02) = 0.133% HB2 ASP- 82 - HN GLU- 12 1.563% * 0.1281% (0.24 0.02 0.02) = 0.128% HB3 PRO 104 - HN GLN 16 1.563% * 0.1209% (0.23 0.02 0.02) = 0.121% HB2 ASP- 82 - HN MET 118 1.563% * 0.1191% (0.22 0.02 0.02) = 0.119% HG2 GLN 102 - HN GLU- 12 1.563% * 0.1144% (0.22 0.02 0.02) = 0.114% HG2 GLN 102 - HN MET 118 1.563% * 0.1063% (0.20 0.02 0.02) = 0.106% HG3 MET 126 - HN ASN 89 1.563% * 0.1050% (0.20 0.02 0.02) = 0.105% HG3 GLU- 109 - HN ASN 89 1.563% * 0.0935% (0.18 0.02 0.02) = 0.094% HB3 GLU- 75 - HN GLU- 12 1.563% * 0.0909% (0.17 0.02 0.02) = 0.091% HG3 MET 118 - HN GLN 16 1.563% * 0.0908% (0.17 0.02 0.71) = 0.091% HB3 GLU- 75 - HN MET 118 1.563% * 0.0845% (0.16 0.02 0.02) = 0.085% HB2 GLU- 50 - HN ASN 89 1.563% * 0.0761% (0.14 0.02 0.02) = 0.076% HB2 ASP- 82 - HN GLN 16 1.563% * 0.0733% (0.14 0.02 0.02) = 0.073% HG3 GLU- 107 - HN ASN 89 1.563% * 0.0704% (0.13 0.02 0.02) = 0.070% HB3 PRO 52 - HN GLN 16 1.563% * 0.0655% (0.12 0.02 258.54) = 0.065% HG2 GLN 102 - HN GLN 16 1.563% * 0.0655% (0.12 0.02 0.11) = 0.065% HB3 PRO 104 - HN ASN 89 1.563% * 0.0594% (0.11 0.02 0.02) = 0.059% HB3 GLU- 75 - HN GLN 16 1.563% * 0.0521% (0.10 0.02 0.02) = 0.052% HA1 GLY 58 - HN ASN 89 1.563% * 0.0477% (0.09 0.02 0.02) = 0.048% HG3 MET 118 - HN ASN 89 1.563% * 0.0446% (0.08 0.02 0.02) = 0.045% HB2 ASP- 82 - HN ASN 89 1.563% * 0.0361% (0.07 0.02 0.02) = 0.036% HB3 PRO 52 - HN ASN 89 1.563% * 0.0322% (0.06 0.02 0.12) = 0.032% HG2 GLN 102 - HN ASN 89 1.563% * 0.0322% (0.06 0.02 0.02) = 0.032% HB3 GLU- 75 - HN ASN 89 1.563% * 0.0256% (0.05 0.02 0.02) = 0.026% Peak 614 (7.71, 8.24, 120.21 ppm): 12 chemical-shift based assignments, quality = 0.39, support = 1.87, residual support = 14.4: T HE21 GLN 16 - HN MET 118 8.333% * 44.6736% (0.47 10.00 0.87 0.71) = 44.674% kept T HE21 GLN 16 - HN GLN 16 8.333% * 39.9749% (0.18 10.00 3.52 35.12) = 39.975% kept * HN VAL 13 - HN GLU- 12 8.333% * 8.0776% (1.00 1.00 0.75 0.02) = 8.078% kept T HE21 GLN 16 - HN GLU- 12 8.333% * 4.8922% (0.47 10.00 0.10 0.02) = 4.892% kept T HE21 GLN 16 - HN ASN 89 8.333% * 1.8449% (0.07 10.00 0.24 0.02) = 1.845% kept HN VAL 13 - HN MET 118 8.333% * 0.2147% (0.99 1.00 0.02 0.02) = 0.215% HN VAL 13 - HN GLN 16 8.333% * 0.0839% (0.39 1.00 0.02 0.02) = 0.084% HN ALA 42 - HN GLU- 12 8.333% * 0.0808% (0.37 1.00 0.02 0.02) = 0.081% HN ALA 42 - HN MET 118 8.333% * 0.0806% (0.37 1.00 0.02 0.02) = 0.081% HN VAL 13 - HN ASN 89 8.333% * 0.0329% (0.15 1.00 0.02 0.02) = 0.033% HN ALA 42 - HN GLN 16 8.333% * 0.0315% (0.15 1.00 0.02 0.02) = 0.031% HN ALA 42 - HN ASN 89 8.333% * 0.0123% (0.06 1.00 0.02 0.02) = 0.012% 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): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.82) kept Peak 620 (0.89, 7.96, 120.14 ppm): 18 chemical-shift based assignments, quality = 0.612, support = 2.18, residual support = 7.14: HG13 ILE 68 - HE22 GLN 16 5.556% * 14.3909% (0.54 3.39 6.94) = 14.391% kept QD1 LEU 67 - HE22 GLN 16 5.556% * 13.9176% (0.61 2.92 15.05) = 13.918% kept QG1 VAL 80 - HE22 GLN 16 5.556% * 13.5264% (0.84 2.06 8.35) = 13.526% kept QG1 VAL 47 - HE22 GLN 16 5.556% * 11.7644% (0.67 2.24 6.91) = 11.764% kept QG2 VAL 47 - HE22 GLN 16 5.556% * 11.0935% (0.67 2.11 6.91) = 11.094% kept HG LEU 74 - HE22 GLN 16 5.556% * 10.6332% (0.45 3.03 12.10) = 10.633% kept QD1 ILE 100 - HE22 GLN 16 5.556% * 4.6919% (0.55 1.09 0.38) = 4.692% kept QG1 VAL 40 - HE22 GLN 16 5.556% * 4.3042% (0.64 0.86 0.35) = 4.304% kept QG2 VAL 87 - HE22 GLN 16 5.556% * 3.9537% (0.58 0.88 0.02) = 3.954% kept HG2 LYS+ 78 - HE22 GLN 16 5.556% * 3.7614% (0.54 0.89 0.37) = 3.761% kept QG1 VAL 122 - HE22 GLN 16 5.556% * 2.6774% (0.79 0.43 0.02) = 2.677% kept QG2 VAL 105 - HE22 GLN 16 5.556% * 1.4330% (0.70 0.26 0.02) = 1.433% kept QG2 ILE 100 - HE22 GLN 16 5.556% * 1.2751% (0.19 0.87 0.38) = 1.275% kept QG2 VAL 122 - HE22 GLN 16 5.556% * 1.1813% (0.41 0.37 0.02) = 1.181% kept QG2 VAL 73 - HE22 GLN 16 5.556% * 0.8204% (0.13 0.81 1.72) = 0.820% QD1 LEU 90 - HE22 GLN 16 5.556% * 0.3832% (0.17 0.29 0.02) = 0.383% QG2 VAL 125 - HE22 GLN 16 5.556% * 0.1052% (0.67 0.02 0.02) = 0.105% HD3 LYS+ 120 - HE22 GLN 16 5.556% * 0.0870% (0.13 0.09 0.15) = 0.087% Peak 621 (7.75, 7.96, 120.14 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.19) kept Peak 622 (1.14, 7.96, 120.14 ppm): 6 chemical-shift based assignments, quality = 0.737, support = 3.76, residual support = 11.9: QB ALA 33 - HE22 GLN 16 16.667% * 38.7726% (0.70 4.98 14.39) = 38.773% kept HG LEU 74 - HE22 GLN 16 16.667% * 28.1713% (0.84 3.03 12.10) = 28.171% kept HG3 LYS+ 32 - HE22 GLN 16 16.667% * 27.8032% (0.73 3.44 10.54) = 27.803% kept HD3 LYS+ 111 - HE22 GLN 16 16.667% * 2.1153% (0.82 0.23 0.02) = 2.115% kept HG3 PRO 59 - HE22 GLN 16 16.667% * 1.9296% (0.31 0.55 0.75) = 1.930% kept QG2 THR 96 - HE22 GLN 16 16.667% * 1.2080% (0.31 0.35 0.02) = 1.208% kept Peak 623 (0.70, 7.96, 120.14 ppm): 13 chemical-shift based assignments, quality = 0.686, support = 2.1, residual support = 10.4: HG LEU 67 - HE22 GLN 16 7.692% * 32.9720% (0.83 3.05 15.05) = 32.972% kept QG2 ILE 48 - HE22 GLN 16 7.692% * 23.0668% (0.67 2.64 20.19) = 23.067% kept HG2 PRO 59 - HE22 GLN 16 7.692% * 12.7059% (0.84 1.17 0.75) = 12.706% kept QD1 ILE 19 - HE22 GLN 16 7.692% * 7.8099% (0.54 1.11 1.44) = 7.810% kept HG12 ILE 19 - HE22 GLN 16 7.692% * 6.5879% (0.44 1.15 1.44) = 6.588% kept QG2 ILE 101 - HE22 GLN 16 7.692% * 4.6232% (0.75 0.47 0.46) = 4.623% kept QD1 ILE 68 - HE22 GLN 16 7.692% * 4.5081% (0.15 2.36 6.94) = 4.508% kept HB2 LEU 9 - HE22 GLN 16 7.692% * 3.6250% (0.84 0.33 0.02) = 3.625% kept QG2 VAL 40 - HE22 GLN 16 7.692% * 2.0694% (0.29 0.56 0.35) = 2.069% kept QG1 VAL 62 - HE22 GLN 16 7.692% * 1.6103% (0.11 1.09 6.77) = 1.610% kept HG2 LYS+ 120 - HE22 GLN 16 7.692% * 0.2600% (0.23 0.09 0.15) = 0.260% QG2 VAL 94 - HE22 GLN 16 7.692% * 0.1233% (0.47 0.02 0.02) = 0.123% QD2 LEU 9 - HE22 GLN 16 7.692% * 0.0382% (0.15 0.02 0.02) = 0.038% Peak 624 (4.77, 8.26, 120.02 ppm): 32 chemical-shift based assignments, quality = 0.8, support = 2.22, residual support = 12.9: O HA ASN 15 - HN GLN 16 3.125% * 88.0858% (0.88 10.0 2.37 7.29) = 88.086% kept * O HA MET 118 - HN MET 118 3.125% * 3.5426% (0.07 10.0 1.00 0.63) = 3.543% kept HD3 PRO 52 - HN GLN 16 3.125% * 2.4798% (0.14 1.0 3.51 258.54) = 2.480% kept HA PRO 116 - HN GLN 16 3.125% * 1.8096% (0.86 1.0 0.42 0.02) = 1.810% kept HA ASP- 115 - HN ASN 89 3.125% * 0.9872% (0.69 1.0 0.29 0.02) = 0.987% HA ASN 15 - HN ASN 89 3.125% * 0.8941% (0.65 1.0 0.28 0.02) = 0.894% HA ASP- 115 - HN GLN 16 3.125% * 0.8625% (0.94 1.0 0.18 0.02) = 0.862% HD3 PRO 52 - HN ASN 89 3.125% * 0.3797% (0.10 1.0 0.73 0.12) = 0.380% HD3 PRO 52 - HN GLU- 12 3.125% * 0.2275% (0.06 1.0 0.80 0.47) = 0.228% HD3 PRO 52 - HN MET 118 3.125% * 0.1340% (0.04 1.0 0.64 0.02) = 0.134% HA LYS+ 113 - HN GLN 16 3.125% * 0.0655% (0.66 1.0 0.02 0.02) = 0.066% HA PRO 116 - HN ASN 89 3.125% * 0.0632% (0.63 1.0 0.02 0.02) = 0.063% HA LYS+ 113 - HN ASN 89 3.125% * 0.0484% (0.49 1.0 0.02 0.02) = 0.048% HA ASP- 115 - HN GLU- 12 3.125% * 0.0376% (0.38 1.0 0.02 0.02) = 0.038% HA ASN 15 - HN GLU- 12 3.125% * 0.0354% (0.35 1.0 0.02 0.02) = 0.035% HA PRO 116 - HN GLU- 12 3.125% * 0.0344% (0.34 1.0 0.02 0.02) = 0.034% HA VAL 40 - HN GLN 16 3.125% * 0.0295% (0.30 1.0 0.02 0.35) = 0.029% HA ASP- 115 - HN MET 118 3.125% * 0.0279% (0.28 1.0 0.02 0.02) = 0.028% HA HIS+ 5 - HN GLN 16 3.125% * 0.0265% (0.27 1.0 0.02 0.02) = 0.027% HA LYS+ 113 - HN GLU- 12 3.125% * 0.0263% (0.26 1.0 0.02 0.02) = 0.026% HA ASN 15 - HN MET 118 3.125% * 0.0262% (0.26 1.0 0.02 0.02) = 0.026% HA PRO 116 - HN MET 118 3.125% * 0.0255% (0.26 1.0 0.02 0.02) = 0.025% HA MET 118 - HN GLN 16 3.125% * 0.0238% (0.24 1.0 0.02 0.71) = 0.024% HA VAL 40 - HN ASN 89 3.125% * 0.0217% (0.22 1.0 0.02 0.02) = 0.022% HA HIS+ 5 - HN ASN 89 3.125% * 0.0196% (0.20 1.0 0.02 0.02) = 0.020% HA LYS+ 113 - HN MET 118 3.125% * 0.0195% (0.20 1.0 0.02 0.02) = 0.020% HA MET 118 - HN ASN 89 3.125% * 0.0176% (0.18 1.0 0.02 0.02) = 0.018% HA VAL 40 - HN GLU- 12 3.125% * 0.0118% (0.12 1.0 0.02 0.02) = 0.012% HA HIS+ 5 - HN GLU- 12 3.125% * 0.0107% (0.11 1.0 0.02 0.02) = 0.011% HA MET 118 - HN GLU- 12 3.125% * 0.0096% (0.10 1.0 0.02 0.02) = 0.010% HA VAL 40 - HN MET 118 3.125% * 0.0088% (0.09 1.0 0.02 0.02) = 0.009% HA HIS+ 5 - HN MET 118 3.125% * 0.0079% (0.08 1.0 0.02 0.02) = 0.008% Peak 625 (8.06, 8.26, 120.02 ppm): 20 chemical-shift based assignments, quality = 0.512, support = 3.42, residual support = 23.2: T HE22 GLN 16 - HN GLN 16 5.000% * 63.6961% (0.53 10.00 4.77 35.12) = 63.696% kept T HE22 GLN 16 - HN ASN 89 5.000% * 16.6931% (0.39 10.00 0.71 0.02) = 16.693% kept HN ASN 15 - HN GLN 16 5.000% * 10.7311% (0.92 1.00 1.93 7.29) = 10.731% kept T HE22 GLN 16 - HN MET 118 5.000% * 7.1776% (0.16 10.00 0.76 0.71) = 7.178% kept HN ASN 15 - HN MET 118 5.000% * 0.5059% (0.27 1.00 0.30 0.02) = 0.506% HN ASN 15 - HN ASN 89 5.000% * 0.4172% (0.68 1.00 0.10 0.02) = 0.417% T HE22 GLN 16 - HN GLU- 12 5.000% * 0.2559% (0.21 10.00 0.02 0.02) = 0.256% HN HIS+ 5 - HN GLN 16 5.000% * 0.0883% (0.73 1.00 0.02 0.02) = 0.088% HN HIS+ 5 - HN ASN 89 5.000% * 0.0651% (0.54 1.00 0.02 0.02) = 0.065% HN CYS 121 - HN GLN 16 5.000% * 0.0562% (0.47 1.00 0.02 0.02) = 0.056% HN LYS+ 110 - HN GLN 16 5.000% * 0.0518% (0.43 1.00 0.02 0.10) = 0.052% HN ASN 15 - HN GLU- 12 5.000% * 0.0448% (0.37 1.00 0.02 0.02) = 0.045% HN CYS 121 - HN ASN 89 5.000% * 0.0415% (0.34 1.00 0.02 0.02) = 0.041% HN LYS+ 110 - HN ASN 89 5.000% * 0.0382% (0.32 1.00 0.02 0.02) = 0.038% HN HIS+ 5 - HN GLU- 12 5.000% * 0.0355% (0.29 1.00 0.02 0.02) = 0.035% HN HIS+ 5 - HN MET 118 5.000% * 0.0263% (0.22 1.00 0.02 0.02) = 0.026% HN CYS 121 - HN GLU- 12 5.000% * 0.0226% (0.19 1.00 0.02 0.02) = 0.023% HN LYS+ 110 - HN GLU- 12 5.000% * 0.0208% (0.17 1.00 0.02 0.02) = 0.021% HN CYS 121 - HN MET 118 5.000% * 0.0167% (0.14 1.00 0.02 0.02) = 0.017% HN LYS+ 110 - HN MET 118 5.000% * 0.0154% (0.13 1.00 0.02 0.02) = 0.015% Reference assignment not found: HN SER 88 - HN ASN 89 Peak 626 (0.95, 8.75, 120.07 ppm): 22 chemical-shift based assignments, quality = 0.778, support = 2.43, residual support = 13.0: QG2 VAL 62 - HN VAL 62 4.545% * 50.3553% (0.97 3.18 21.87) = 50.355% kept HG3 LYS+ 63 - HN VAL 62 4.545% * 20.0315% (0.96 1.28 7.14) = 20.031% kept * HG12 ILE 68 - HN SER 69 4.545% * 13.6930% (0.25 3.42 3.13) = 13.693% kept HG LEU 74 - HN VAL 62 4.545% * 4.5655% (0.68 0.41 0.21) = 4.565% kept HG LEU 74 - HN SER 69 4.545% * 4.2547% (0.17 1.54 2.23) = 4.255% kept QD1 LEU 17 - HN VAL 62 4.545% * 3.2832% (0.71 0.28 0.02) = 3.283% kept QD1 LEU 17 - HN SER 69 4.545% * 1.3364% (0.18 0.46 0.02) = 1.336% kept QG2 VAL 73 - HN SER 69 4.545% * 0.6481% (0.05 0.73 0.02) = 0.648% HG12 ILE 68 - HN VAL 62 4.545% * 0.3193% (0.98 0.02 0.02) = 0.319% QG2 ILE 29 - HN VAL 62 4.545% * 0.3193% (0.98 0.02 0.02) = 0.319% HG12 ILE 29 - HN VAL 62 4.545% * 0.3130% (0.96 0.02 0.02) = 0.313% QG1 VAL 105 - HN VAL 62 4.545% * 0.2440% (0.75 0.02 0.02) = 0.244% QG2 ILE 29 - HN SER 69 4.545% * 0.0800% (0.25 0.02 0.02) = 0.080% QG2 VAL 99 - HN VAL 62 4.545% * 0.0796% (0.24 0.02 0.02) = 0.080% QG2 VAL 62 - HN SER 69 4.545% * 0.0793% (0.24 0.02 0.02) = 0.079% HG3 LYS+ 63 - HN SER 69 4.545% * 0.0784% (0.24 0.02 0.02) = 0.078% HG12 ILE 29 - HN SER 69 4.545% * 0.0784% (0.24 0.02 0.02) = 0.078% QG2 VAL 73 - HN VAL 62 4.545% * 0.0711% (0.22 0.02 0.02) = 0.071% HD3 LYS+ 120 - HN VAL 62 4.545% * 0.0711% (0.22 0.02 0.02) = 0.071% QG1 VAL 105 - HN SER 69 4.545% * 0.0611% (0.19 0.02 0.02) = 0.061% QG2 VAL 99 - HN SER 69 4.545% * 0.0199% (0.06 0.02 0.02) = 0.020% HD3 LYS+ 120 - HN SER 69 4.545% * 0.0178% (0.05 0.02 0.02) = 0.018% Peak 627 (8.75, 8.75, 120.07 ppm): 1 diagonal assignment: * HN VAL 62 - HN VAL 62 (0.94) kept Peak 628 (4.35, 8.75, 120.07 ppm): 28 chemical-shift based assignments, quality = 0.514, support = 2.11, residual support = 7.27: * HB THR 61 - HN VAL 62 3.571% * 53.9217% (0.67 3.07 10.18) = 53.922% kept HD3 PRO 52 - HN VAL 62 3.571% * 15.4827% (0.35 1.70 9.00) = 15.483% kept HA THR 38 - HN VAL 62 3.571% * 6.3216% (0.48 0.51 0.02) = 6.322% kept HA LYS+ 60 - HN VAL 62 3.571% * 6.0059% (0.37 0.62 0.02) = 6.006% kept HD3 PRO 52 - HN SER 69 3.571% * 4.0941% (0.09 1.80 9.22) = 4.094% kept HA VAL 73 - HN SER 69 3.571% * 3.6335% (0.24 0.57 0.02) = 3.634% kept HA VAL 94 - HN SER 69 3.571% * 3.2690% (0.15 0.84 0.13) = 3.269% kept HA VAL 73 - HN VAL 62 3.571% * 2.9672% (0.97 0.12 0.02) = 2.967% kept HA1 GLY 26 - HN VAL 62 3.571% * 0.5110% (0.98 0.02 0.02) = 0.511% HA HIS+ 3 - HN VAL 62 3.571% * 0.5076% (0.97 0.02 0.02) = 0.508% HA MET 1 - HN VAL 62 3.571% * 0.4943% (0.94 0.02 0.02) = 0.494% HA LYS+ 117 - HN VAL 62 3.571% * 0.4593% (0.88 0.02 0.02) = 0.459% HA2 GLY 26 - HN VAL 62 3.571% * 0.4101% (0.78 0.02 0.02) = 0.410% HB3 HIS+ 4 - HN VAL 62 3.571% * 0.3518% (0.67 0.02 0.02) = 0.352% HA VAL 94 - HN VAL 62 3.571% * 0.3106% (0.59 0.02 0.02) = 0.311% HA ALA 37 - HN VAL 62 3.571% * 0.1581% (0.30 0.02 0.02) = 0.158% HA ASN 57 - HN VAL 62 3.571% * 0.1424% (0.27 0.02 0.02) = 0.142% HA1 GLY 26 - HN SER 69 3.571% * 0.1280% (0.24 0.02 0.02) = 0.128% HA HIS+ 3 - HN SER 69 3.571% * 0.1272% (0.24 0.02 0.02) = 0.127% HA MET 1 - HN SER 69 3.571% * 0.1238% (0.24 0.02 0.02) = 0.124% HA LYS+ 117 - HN SER 69 3.571% * 0.1151% (0.22 0.02 0.02) = 0.115% HA2 GLY 26 - HN SER 69 3.571% * 0.1027% (0.20 0.02 0.02) = 0.103% HB3 HIS+ 4 - HN SER 69 3.571% * 0.0881% (0.17 0.02 0.02) = 0.088% HB THR 61 - HN SER 69 3.571% * 0.0881% (0.17 0.02 0.02) = 0.088% HA THR 38 - HN SER 69 3.571% * 0.0625% (0.12 0.02 0.02) = 0.062% HA LYS+ 60 - HN SER 69 3.571% * 0.0482% (0.09 0.02 0.02) = 0.048% HA ALA 37 - HN SER 69 3.571% * 0.0396% (0.08 0.02 0.02) = 0.040% HA ASN 57 - HN SER 69 3.571% * 0.0357% (0.07 0.02 0.02) = 0.036% Peak 629 (2.05, 8.75, 120.07 ppm): 28 chemical-shift based assignments, quality = 0.891, support = 3.07, residual support = 21.1: * O HB VAL 62 - HN VAL 62 3.571% * 94.9899% (0.93 10.0 3.18 21.87) = 94.990% kept HD3 PRO 52 - HN VAL 62 3.571% * 3.2757% (0.37 1.0 1.70 9.00) = 3.276% kept HD3 PRO 52 - HN SER 69 3.571% * 0.8662% (0.09 1.0 1.80 9.22) = 0.866% HB3 GLU- 10 - HN VAL 62 3.571% * 0.1002% (0.98 1.0 0.02 0.02) = 0.100% HB2 GLU- 45 - HN VAL 62 3.571% * 0.0995% (0.97 1.0 0.02 0.02) = 0.100% HG3 PRO 86 - HN VAL 62 3.571% * 0.0969% (0.94 1.0 0.02 0.02) = 0.097% HB3 LYS+ 110 - HN VAL 62 3.571% * 0.0804% (0.78 1.0 0.02 0.02) = 0.080% HB3 GLU- 75 - HN VAL 62 3.571% * 0.0698% (0.68 1.0 0.02 0.02) = 0.070% HB3 GLU- 107 - HN VAL 62 3.571% * 0.0650% (0.63 1.0 0.02 0.02) = 0.065% HB3 GLU- 45 - HN VAL 62 3.571% * 0.0489% (0.48 1.0 0.02 0.02) = 0.049% HG3 ARG+ 53 - HN VAL 62 3.571% * 0.0377% (0.37 1.0 0.02 0.02) = 0.038% HB2 LYS+ 44 - HN VAL 62 3.571% * 0.0279% (0.27 1.0 0.02 0.02) = 0.028% HB3 GLU- 10 - HN SER 69 3.571% * 0.0251% (0.24 1.0 0.02 0.02) = 0.025% HB2 GLU- 45 - HN SER 69 3.571% * 0.0249% (0.24 1.0 0.02 0.02) = 0.025% HG3 PRO 86 - HN SER 69 3.571% * 0.0243% (0.24 1.0 0.02 0.02) = 0.024% HB VAL 62 - HN SER 69 3.571% * 0.0238% (0.23 1.0 0.02 0.02) = 0.024% HB3 LYS+ 110 - HN SER 69 3.571% * 0.0201% (0.20 1.0 0.02 0.02) = 0.020% HB2 PRO 112 - HN VAL 62 3.571% * 0.0199% (0.19 1.0 0.02 0.02) = 0.020% HB3 GLU- 75 - HN SER 69 3.571% * 0.0175% (0.17 1.0 0.02 0.02) = 0.017% HB3 GLU- 107 - HN SER 69 3.571% * 0.0163% (0.16 1.0 0.02 0.02) = 0.016% HB3 PRO 112 - HN VAL 62 3.571% * 0.0155% (0.15 1.0 0.02 0.02) = 0.015% HG2 PRO 116 - HN VAL 62 3.571% * 0.0136% (0.13 1.0 0.02 0.02) = 0.014% HB3 GLU- 45 - HN SER 69 3.571% * 0.0122% (0.12 1.0 0.02 0.02) = 0.012% HG3 ARG+ 53 - HN SER 69 3.571% * 0.0094% (0.09 1.0 0.02 0.02) = 0.009% HB2 LYS+ 44 - HN SER 69 3.571% * 0.0070% (0.07 1.0 0.02 0.02) = 0.007% HB2 PRO 112 - HN SER 69 3.571% * 0.0050% (0.05 1.0 0.02 0.02) = 0.005% HB3 PRO 112 - HN SER 69 3.571% * 0.0039% (0.04 1.0 0.02 0.02) = 0.004% HG2 PRO 116 - HN SER 69 3.571% * 0.0034% (0.03 1.0 0.02 0.02) = 0.003% Peak 630 (4.69, 8.75, 120.07 ppm): 16 chemical-shift based assignments, quality = 0.932, support = 2.54, residual support = 9.98: * O HA THR 61 - HN VAL 62 6.250% * 94.8490% (0.96 10.0 2.63 10.18) = 94.849% kept HA GLN 16 - HN VAL 62 6.250% * 1.7944% (0.98 1.0 0.37 6.77) = 1.794% kept HD3 PRO 52 - HN VAL 62 6.250% * 1.4905% (0.18 1.0 1.70 9.00) = 1.491% kept HA GLN 16 - HN SER 69 6.250% * 1.2031% (0.24 1.0 0.99 5.60) = 1.203% kept HD3 PRO 52 - HN SER 69 6.250% * 0.3941% (0.04 1.0 1.80 9.22) = 0.394% HA ASN 119 - HN VAL 62 6.250% * 0.0915% (0.93 1.0 0.02 0.02) = 0.092% HA TYR 83 - HN VAL 62 6.250% * 0.0548% (0.55 1.0 0.02 0.02) = 0.055% HA THR 61 - HN SER 69 6.250% * 0.0238% (0.24 1.0 0.02 0.02) = 0.024% HA ASN 119 - HN SER 69 6.250% * 0.0229% (0.23 1.0 0.02 0.02) = 0.023% HA2 GLY 30 - HN VAL 62 6.250% * 0.0215% (0.22 1.0 0.02 0.02) = 0.022% HA ASP- 36 - HN VAL 62 6.250% * 0.0149% (0.15 1.0 0.02 0.02) = 0.015% HA TYR 83 - HN SER 69 6.250% * 0.0137% (0.14 1.0 0.02 0.02) = 0.014% HA LYS+ 120 - HN VAL 62 6.250% * 0.0131% (0.13 1.0 0.02 0.02) = 0.013% HA2 GLY 30 - HN SER 69 6.250% * 0.0054% (0.05 1.0 0.02 0.02) = 0.005% HA ASP- 36 - HN SER 69 6.250% * 0.0037% (0.04 1.0 0.02 0.02) = 0.004% HA LYS+ 120 - HN SER 69 6.250% * 0.0033% (0.03 1.0 0.02 0.02) = 0.003% Peak 631 (7.82, 8.75, 120.07 ppm): 10 chemical-shift based assignments, quality = 0.667, support = 2.62, residual support = 6.86: * T HN LYS+ 63 - HN VAL 62 10.000% * 49.7589% (0.93 10.00 3.04 7.14) = 49.759% kept T HE22 GLN 16 - HN VAL 62 10.000% * 29.8768% (0.56 10.00 2.13 6.77) = 29.877% kept T HE21 GLN 16 - HN VAL 62 10.000% * 12.7956% (0.24 10.00 2.15 6.77) = 12.796% kept T HE22 GLN 16 - HN SER 69 10.000% * 7.4853% (0.14 10.00 2.56 5.60) = 7.485% kept HN LYS+ 55 - HN VAL 62 10.000% * 0.0361% (0.67 1.00 0.02 0.02) = 0.036% HN ALA 93 - HN VAL 62 10.000% * 0.0179% (0.33 1.00 0.02 0.02) = 0.018% HN LYS+ 63 - HN SER 69 10.000% * 0.0125% (0.23 1.00 0.02 0.02) = 0.012% HN LYS+ 55 - HN SER 69 10.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.009% HN ALA 93 - HN SER 69 10.000% * 0.0045% (0.08 1.00 0.02 0.02) = 0.004% HE21 GLN 16 - HN SER 69 10.000% * 0.0032% (0.06 1.00 0.02 5.60) = 0.003% Peak 632 (1.11, 8.75, 120.07 ppm): 14 chemical-shift based assignments, quality = 0.884, support = 2.9, residual support = 8.22: * QG2 THR 61 - HN VAL 62 7.143% * 78.6428% (0.97 3.46 10.18) = 78.643% kept HG LEU 74 - HN VAL 62 7.143% * 9.4258% (0.97 0.41 0.21) = 9.426% kept HG LEU 74 - HN SER 69 7.143% * 8.7840% (0.24 1.54 2.23) = 8.784% kept QG2 THR 96 - HN VAL 62 7.143% * 1.2669% (0.67 0.08 0.02) = 1.267% kept QB ALA 33 - HN SER 69 7.143% * 0.9014% (0.06 0.63 0.12) = 0.901% QG2 THR 79 - HN VAL 62 7.143% * 0.3330% (0.71 0.02 0.02) = 0.333% QB ALA 33 - HN VAL 62 7.143% * 0.1144% (0.24 0.02 0.02) = 0.114% QG2 THR 61 - HN SER 69 7.143% * 0.1139% (0.24 0.02 0.02) = 0.114% HG3 LYS+ 32 - HN VAL 62 7.143% * 0.1021% (0.22 0.02 0.02) = 0.102% QG2 THR 95 - HN VAL 62 7.143% * 0.1021% (0.22 0.02 0.02) = 0.102% QG2 THR 79 - HN SER 69 7.143% * 0.0834% (0.18 0.02 0.02) = 0.083% QG2 THR 96 - HN SER 69 7.143% * 0.0789% (0.17 0.02 0.02) = 0.079% HG3 LYS+ 32 - HN SER 69 7.143% * 0.0256% (0.05 0.02 0.02) = 0.026% QG2 THR 95 - HN SER 69 7.143% * 0.0256% (0.05 0.02 0.02) = 0.026% Peak 633 (3.43, 8.75, 120.07 ppm): 14 chemical-shift based assignments, quality = 0.712, support = 2.98, residual support = 17.4: O HA VAL 62 - HN VAL 62 7.143% * 74.5635% (0.78 10.0 3.56 21.87) = 74.563% kept * O HB2 SER 69 - HN SER 69 7.143% * 13.2557% (0.25 10.0 1.14 1.42) = 13.256% kept HD3 PRO 52 - HN VAL 62 7.143% * 7.5581% (0.93 1.0 1.70 9.00) = 7.558% kept HA THR 39 - HN VAL 62 7.143% * 2.2338% (0.93 1.0 0.51 0.02) = 2.234% kept HD3 PRO 52 - HN SER 69 7.143% * 1.9986% (0.23 1.0 1.80 9.22) = 1.999% kept HB2 SER 69 - HN VAL 62 7.143% * 0.0931% (0.98 1.0 0.02 0.02) = 0.093% HB THR 79 - HN VAL 62 7.143% * 0.0929% (0.98 1.0 0.02 0.02) = 0.093% HA ILE 48 - HN SER 69 7.143% * 0.0883% (0.04 1.0 0.44 0.22) = 0.088% HA VAL 80 - HN VAL 62 7.143% * 0.0287% (0.30 1.0 0.02 0.02) = 0.029% HB THR 79 - HN SER 69 7.143% * 0.0233% (0.24 1.0 0.02 0.02) = 0.023% HA THR 39 - HN SER 69 7.143% * 0.0221% (0.23 1.0 0.02 0.02) = 0.022% HA VAL 62 - HN SER 69 7.143% * 0.0187% (0.20 1.0 0.02 0.02) = 0.019% HA ILE 48 - HN VAL 62 7.143% * 0.0160% (0.17 1.0 0.02 5.78) = 0.016% HA VAL 80 - HN SER 69 7.143% * 0.0072% (0.08 1.0 0.02 0.02) = 0.007% 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): 5 chemical-shift based assignments, quality = 0.663, support = 0.805, residual support = 1.47: HE22 GLN 16 - HN HIS+ 14 20.000% * 60.2556% (0.64 1.13 2.43) = 60.256% kept HN SER 27 - HN HIS+ 14 20.000% * 19.9719% (0.71 0.33 0.02) = 19.972% kept HN LYS+ 111 - HN HIS+ 14 20.000% * 18.0580% (0.71 0.30 0.02) = 18.058% kept HN ILE 19 - HN HIS+ 14 20.000% * 1.1489% (0.69 0.02 0.02) = 1.149% kept HN MET 126 - HN HIS+ 14 20.000% * 0.5655% (0.34 0.02 0.02) = 0.566% Reference assignment not found: HN ASN 15 - HN HIS+ 14 Peak 636 (2.76, 8.43, 120.11 ppm): 10 chemical-shift based assignments, quality = 0.703, support = 2.01, residual support = 3.72: HB3 ASN 15 - HN HIS+ 14 10.000% * 67.9216% (0.74 2.53 5.22) = 67.922% kept HD3 PRO 52 - HN HIS+ 14 10.000% * 27.2503% (0.72 1.04 0.62) = 27.250% kept HB3 ASP- 115 - HN HIS+ 14 10.000% * 2.8163% (0.14 0.54 0.15) = 2.816% kept HA1 GLY 58 - HN HIS+ 14 10.000% * 0.5563% (0.76 0.02 0.02) = 0.556% HB2 HIS+ 5 - HN HIS+ 14 10.000% * 0.4800% (0.66 0.02 0.02) = 0.480% HE3 LYS+ 20 - HN HIS+ 14 10.000% * 0.3154% (0.43 0.02 0.02) = 0.315% HB3 PHE 21 - HN HIS+ 14 10.000% * 0.1850% (0.25 0.02 0.02) = 0.185% HB2 ASN 119 - HN HIS+ 14 10.000% * 0.1850% (0.25 0.02 0.02) = 0.185% HB3 ASN 57 - HN HIS+ 14 10.000% * 0.1850% (0.25 0.02 0.02) = 0.185% HB3 ASN 89 - HN HIS+ 14 10.000% * 0.1050% (0.14 0.02 0.02) = 0.105% Peak 637 (2.79, 8.28, 120.11 ppm): 30 chemical-shift based assignments, quality = 0.845, support = 1.45, residual support = 39.2: * O HB3 ASN 89 - HN ASN 89 3.333% * 65.3069% (0.98 10.0 1.00 0.68) = 65.307% kept HD3 PRO 52 - HN GLN 16 3.333% * 14.8215% (0.63 1.0 3.51 258.54) = 14.822% kept HB3 ASN 15 - HN GLN 16 3.333% * 5.5768% (0.27 1.0 3.14 7.29) = 5.577% kept HA1 GLY 58 - HN GLN 16 3.333% * 4.6374% (0.63 1.0 1.10 1.21) = 4.637% kept HD3 PRO 52 - HN ASN 89 3.333% * 4.2449% (0.88 1.0 0.73 0.12) = 4.245% kept HB2 LEU 90 - HN ASN 89 3.333% * 3.4500% (0.82 1.0 0.63 0.02) = 3.450% kept HD3 PRO 52 - HN GLU- 12 3.333% * 0.7010% (0.13 1.0 0.80 0.47) = 0.701% HB2 ASN 119 - HN ASN 89 3.333% * 0.1236% (0.93 1.0 0.02 0.02) = 0.124% HB3 ASN 57 - HN ASN 89 3.333% * 0.1236% (0.93 1.0 0.02 0.02) = 0.124% HA1 GLY 58 - HN ASN 89 3.333% * 0.1164% (0.87 1.0 0.02 0.02) = 0.116% HB3 ASN 89 - HN GLN 16 3.333% * 0.0946% (0.71 1.0 0.02 0.02) = 0.095% HA2 GLY 58 - HN ASN 89 3.333% * 0.0897% (0.67 1.0 0.02 0.02) = 0.090% HB3 ASN 57 - HN GLN 16 3.333% * 0.0895% (0.67 1.0 0.02 0.02) = 0.089% HB2 ASN 119 - HN GLN 16 3.333% * 0.0895% (0.67 1.0 0.02 0.21) = 0.089% HB2 LEU 90 - HN GLN 16 3.333% * 0.0790% (0.59 1.0 0.02 0.02) = 0.079% HE3 LYS+ 32 - HN ASN 89 3.333% * 0.0739% (0.56 1.0 0.02 0.02) = 0.074% HA2 GLY 58 - HN GLN 16 3.333% * 0.0650% (0.49 1.0 0.02 1.21) = 0.065% HE3 LYS+ 32 - HN GLN 16 3.333% * 0.0536% (0.40 1.0 0.02 10.54) = 0.054% HE3 LYS+ 111 - HN ASN 89 3.333% * 0.0490% (0.37 1.0 0.02 0.02) = 0.049% HB3 ASN 15 - HN ASN 89 3.333% * 0.0490% (0.37 1.0 0.02 0.02) = 0.049% HE3 LYS+ 111 - HN GLN 16 3.333% * 0.0355% (0.27 1.0 0.02 0.02) = 0.036% HB3 ASN 89 - HN GLU- 12 3.333% * 0.0196% (0.15 1.0 0.02 0.02) = 0.020% HB2 ASN 119 - HN GLU- 12 3.333% * 0.0185% (0.14 1.0 0.02 0.02) = 0.019% HB3 ASN 57 - HN GLU- 12 3.333% * 0.0185% (0.14 1.0 0.02 0.02) = 0.019% HA1 GLY 58 - HN GLU- 12 3.333% * 0.0175% (0.13 1.0 0.02 0.02) = 0.017% HB2 LEU 90 - HN GLU- 12 3.333% * 0.0164% (0.12 1.0 0.02 0.02) = 0.016% HA2 GLY 58 - HN GLU- 12 3.333% * 0.0135% (0.10 1.0 0.02 0.02) = 0.013% HE3 LYS+ 32 - HN GLU- 12 3.333% * 0.0111% (0.08 1.0 0.02 0.02) = 0.011% HB3 ASN 15 - HN GLU- 12 3.333% * 0.0074% (0.06 1.0 0.02 0.02) = 0.007% HE3 LYS+ 111 - HN GLU- 12 3.333% * 0.0074% (0.06 1.0 0.02 0.02) = 0.007% Peak 638 (7.71, 8.28, 120.11 ppm): 9 chemical-shift based assignments, quality = 0.342, support = 2.99, residual support = 29.4: T HE21 GLN 16 - HN GLN 16 11.111% * 83.5795% (0.33 10.00 3.52 35.12) = 83.579% kept T HE21 GLN 16 - HN ASN 89 11.111% * 13.5993% (0.46 10.00 0.24 0.02) = 13.599% kept HN VAL 13 - HN GLU- 12 11.111% * 1.3413% (0.14 1.00 0.75 0.02) = 1.341% kept T HE21 GLN 16 - HN GLU- 12 11.111% * 0.8253% (0.07 10.00 0.10 0.02) = 0.825% HN VAL 13 - HN ASN 89 11.111% * 0.2384% (0.95 1.00 0.02 0.02) = 0.238% HN VAL 13 - HN GLN 16 11.111% * 0.1727% (0.69 1.00 0.02 0.02) = 0.173% HN ALA 42 - HN ASN 89 11.111% * 0.1300% (0.52 1.00 0.02 0.02) = 0.130% HN ALA 42 - HN GLN 16 11.111% * 0.0941% (0.37 1.00 0.02 0.02) = 0.094% HN ALA 42 - HN GLU- 12 11.111% * 0.0195% (0.08 1.00 0.02 0.02) = 0.019% 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): 17 chemical-shift based assignments, quality = 0.726, support = 0.39, residual support = 0.183: HB3 PRO 116 - HN HIS+ 14 5.882% * 28.3998% (0.87 0.44 0.23) = 28.400% kept HD3 PRO 52 - HN HIS+ 14 5.882% * 17.3260% (0.22 1.04 0.62) = 17.326% kept HB2 LYS+ 117 - HN HIS+ 14 5.882% * 14.9569% (0.91 0.22 0.02) = 14.957% kept HB3 LYS+ 117 - HN HIS+ 14 5.882% * 14.3067% (0.87 0.22 0.02) = 14.307% kept HB3 ARG+ 53 - HN HIS+ 14 5.882% * 7.2288% (0.50 0.19 0.02) = 7.229% kept HD2 LYS+ 110 - HN HIS+ 14 5.882% * 6.7618% (0.94 0.10 0.02) = 6.762% kept HB3 LYS+ 63 - HN HIS+ 14 5.882% * 1.4097% (0.94 0.02 0.02) = 1.410% kept HB3 HIS+ 7 - HN HIS+ 14 5.882% * 1.3849% (0.92 0.02 0.02) = 1.385% kept HB3 LYS+ 113 - HN HIS+ 14 5.882% * 1.3635% (0.91 0.02 0.02) = 1.363% kept HB3 LYS+ 108 - HN HIS+ 14 5.882% * 1.3365% (0.89 0.02 0.02) = 1.336% kept HG2 PRO 31 - HN HIS+ 14 5.882% * 1.3365% (0.89 0.02 0.02) = 1.336% kept HB3 LYS+ 44 - HN HIS+ 14 5.882% * 1.1801% (0.79 0.02 0.02) = 1.180% kept HB3 LYS+ 111 - HN HIS+ 14 5.882% * 1.1801% (0.79 0.02 0.02) = 1.180% kept HG2 LYS+ 108 - HN HIS+ 14 5.882% * 0.6877% (0.46 0.02 0.02) = 0.688% HB2 GLU- 109 - HN HIS+ 14 5.882% * 0.5303% (0.35 0.02 0.02) = 0.530% HD3 LYS+ 72 - HN HIS+ 14 5.882% * 0.3928% (0.26 0.02 0.02) = 0.393% HD3 LYS+ 117 - HN HIS+ 14 5.882% * 0.2180% (0.15 0.02 0.02) = 0.218% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 641 (4.39, 8.42, 119.97 ppm): 14 chemical-shift based assignments, quality = 0.372, support = 1.73, residual support = 2.68: * O HA HIS+ 14 - HN HIS+ 14 7.143% * 82.4291% (0.32 10.0 1.96 3.22) = 82.429% kept HA TRP 51 - HN HIS+ 14 7.143% * 6.5778% (0.82 1.0 0.62 0.02) = 6.578% kept HD3 PRO 52 - HN HIS+ 14 7.143% * 4.2360% (0.31 1.0 1.04 0.62) = 4.236% kept HA SER 88 - HN HIS+ 14 7.143% * 3.9932% (0.94 1.0 0.32 0.02) = 3.993% kept HA2 GLY 26 - HN HIS+ 14 7.143% * 1.7436% (0.16 1.0 0.81 0.02) = 1.744% kept HA VAL 73 - HN HIS+ 14 7.143% * 0.2397% (0.91 1.0 0.02 0.02) = 0.240% HA ASN 57 - HN HIS+ 14 7.143% * 0.1595% (0.61 1.0 0.02 0.02) = 0.160% HA ALA 37 - HN HIS+ 14 7.143% * 0.1496% (0.57 1.0 0.02 0.02) = 0.150% HA LYS+ 60 - HN HIS+ 14 7.143% * 0.1297% (0.50 1.0 0.02 0.02) = 0.130% HA THR 38 - HN HIS+ 14 7.143% * 0.1014% (0.39 1.0 0.02 0.02) = 0.101% HA THR 24 - HN HIS+ 14 7.143% * 0.0925% (0.35 1.0 0.02 0.02) = 0.093% HB3 HIS+ 4 - HN HIS+ 14 7.143% * 0.0615% (0.23 1.0 0.02 0.02) = 0.061% HA CYS 121 - HN HIS+ 14 7.143% * 0.0432% (0.16 1.0 0.02 0.02) = 0.043% HA LYS+ 66 - HN HIS+ 14 7.143% * 0.0432% (0.16 1.0 0.02 0.02) = 0.043% Peak 642 (4.79, 8.42, 119.97 ppm): 6 chemical-shift based assignments, quality = 0.768, support = 2.0, residual support = 2.91: HA ASN 15 - HN HIS+ 14 16.667% * 53.9954% (0.79 2.92 5.22) = 53.995% kept HA PRO 116 - HN HIS+ 14 16.667% * 22.0333% (0.82 1.15 0.23) = 22.033% kept HA ASP- 115 - HN HIS+ 14 16.667% * 13.2457% (0.68 0.82 0.15) = 13.246% kept HA LYS+ 113 - HN HIS+ 14 16.667% * 7.3170% (0.93 0.33 0.02) = 7.317% kept HD3 PRO 52 - HN HIS+ 14 16.667% * 3.2721% (0.13 1.04 0.62) = 3.272% kept HA GLU- 107 - HN HIS+ 14 16.667% * 0.1365% (0.29 0.02 0.02) = 0.137% Peak 643 (4.69, 8.42, 119.97 ppm): 7 chemical-shift based assignments, quality = 0.738, support = 0.806, residual support = 1.97: HA GLN 16 - HN HIS+ 14 14.286% * 76.1462% (0.89 0.80 2.43) = 76.146% kept HD3 PRO 52 - HN HIS+ 14 14.286% * 18.5750% (0.17 1.04 0.62) = 18.575% kept HA THR 61 - HN HIS+ 14 14.286% * 1.7942% (0.84 0.02 0.02) = 1.794% kept HA ASN 119 - HN HIS+ 14 14.286% * 1.6711% (0.79 0.02 0.02) = 1.671% kept HA TYR 83 - HN HIS+ 14 14.286% * 0.8225% (0.39 0.02 0.02) = 0.822% HA2 GLY 30 - HN HIS+ 14 14.286% * 0.6824% (0.32 0.02 0.02) = 0.682% HA PRO 31 - HN HIS+ 14 14.286% * 0.3087% (0.15 0.02 0.02) = 0.309% Peak 644 (4.21, 8.42, 119.97 ppm): 16 chemical-shift based assignments, quality = 0.908, support = 1.72, residual support = 3.08: * O HB3 HIS+ 14 - HN HIS+ 14 6.250% * 95.1316% (0.93 10.0 1.78 3.22) = 95.132% kept HD3 PRO 52 - HN HIS+ 14 6.250% * 2.5015% (0.42 1.0 1.04 0.62) = 2.501% kept HA GLU- 12 - HN HIS+ 14 6.250% * 1.1790% (0.87 1.0 0.24 0.02) = 1.179% kept HA LYS+ 110 - HN HIS+ 14 6.250% * 0.4471% (0.82 1.0 0.10 0.02) = 0.447% HA ALA 11 - HN HIS+ 14 6.250% * 0.1075% (0.94 1.0 0.02 0.02) = 0.107% HA GLU- 109 - HN HIS+ 14 6.250% * 0.1039% (0.91 1.0 0.02 0.02) = 0.104% HB3 SER 49 - HN HIS+ 14 6.250% * 0.0966% (0.84 1.0 0.02 0.02) = 0.097% HA ALA 42 - HN HIS+ 14 6.250% * 0.0900% (0.79 1.0 0.02 0.02) = 0.090% HA ASP- 82 - HN HIS+ 14 6.250% * 0.0823% (0.72 1.0 0.02 0.02) = 0.082% HA GLU- 64 - HN HIS+ 14 6.250% * 0.0524% (0.46 1.0 0.02 0.02) = 0.052% HA SER 49 - HN HIS+ 14 6.250% * 0.0483% (0.42 1.0 0.02 0.02) = 0.048% HA GLU- 54 - HN HIS+ 14 6.250% * 0.0443% (0.39 1.0 0.02 0.02) = 0.044% HA HIS+ 8 - HN HIS+ 14 6.250% * 0.0332% (0.29 1.0 0.02 0.02) = 0.033% HA VAL 73 - HN HIS+ 14 6.250% * 0.0328% (0.29 1.0 0.02 0.02) = 0.033% HA MET 126 - HN HIS+ 14 6.250% * 0.0269% (0.23 1.0 0.02 0.02) = 0.027% HA LYS+ 44 - HN HIS+ 14 6.250% * 0.0226% (0.20 1.0 0.02 0.02) = 0.023% Peak 645 (3.83, 8.42, 119.97 ppm): 10 chemical-shift based assignments, quality = 0.908, support = 0.997, residual support = 0.817: * O HA VAL 13 - HN HIS+ 14 10.000% * 85.7166% (0.94 10.0 1.00 0.89) = 85.717% kept HD3 PRO 116 - HN HIS+ 14 10.000% * 7.2376% (0.79 1.0 1.01 0.23) = 7.238% kept HD3 PRO 52 - HN HIS+ 14 10.000% * 6.4539% (0.68 1.0 1.04 0.62) = 6.454% kept HA2 GLY 92 - HN HIS+ 14 10.000% * 0.1654% (0.91 1.0 0.02 0.02) = 0.165% HA ILE 48 - HN HIS+ 14 10.000% * 0.1002% (0.55 1.0 0.02 0.02) = 0.100% HA LYS+ 44 - HN HIS+ 14 10.000% * 0.0828% (0.45 1.0 0.02 0.02) = 0.083% HA GLU- 45 - HN HIS+ 14 10.000% * 0.0705% (0.39 1.0 0.02 0.02) = 0.070% HD3 PRO 86 - HN HIS+ 14 10.000% * 0.0705% (0.39 1.0 0.02 0.02) = 0.070% HB3 SER 41 - HN HIS+ 14 10.000% * 0.0643% (0.35 1.0 0.02 0.02) = 0.064% HD3 PRO 112 - HN HIS+ 14 10.000% * 0.0382% (0.21 1.0 0.02 0.02) = 0.038% Peak 646 (8.12, 8.42, 119.97 ppm): 7 chemical-shift based assignments, quality = 0.574, support = 0.584, residual support = 1.02: HE22 GLN 16 - HN HIS+ 14 14.286% * 41.4113% (0.24 1.13 2.43) = 41.411% kept HN GLY 26 - HN HIS+ 14 14.286% * 31.3103% (0.89 0.23 0.02) = 31.310% kept HN SER 88 - HN HIS+ 14 14.286% * 22.8909% (0.79 0.19 0.02) = 22.891% kept HN GLY 2 - HN HIS+ 14 14.286% * 1.6501% (0.53 0.02 0.02) = 1.650% kept HN HIS+ 3 - HN HIS+ 14 14.286% * 1.6501% (0.53 0.02 0.02) = 1.650% kept HN SER 77 - HN HIS+ 14 14.286% * 0.5768% (0.19 0.02 0.02) = 0.577% HN VAL 122 - HN HIS+ 14 14.286% * 0.5104% (0.16 0.02 0.02) = 0.510% Peak 649 (8.06, 8.06, 119.92 ppm): 2 diagonal assignments: * HN ASN 15 - HN ASN 15 (0.93) kept HE22 GLN 16 - HE22 GLN 16 (0.27) kept Peak 650 (4.79, 8.06, 119.92 ppm): 12 chemical-shift based assignments, quality = 0.694, support = 2.22, residual support = 13.2: * O HA ASN 15 - HN ASN 15 8.333% * 84.9039% (0.75 10.0 2.20 10.31) = 84.904% kept HA ASN 15 - HE22 GLN 16 8.333% * 7.2268% (0.38 1.0 3.39 7.29) = 7.227% kept HA PRO 116 - HN ASN 15 8.333% * 1.7999% (0.79 1.0 0.41 0.48) = 1.800% kept HD3 PRO 52 - HN ASN 15 8.333% * 1.5231% (0.13 1.0 2.02 5.01) = 1.523% kept HD3 PRO 52 - HE22 GLN 16 8.333% * 1.5026% (0.07 1.0 3.97 258.54) = 1.503% kept HA ASP- 115 - HE22 GLN 16 8.333% * 1.0850% (0.32 1.0 0.59 0.02) = 1.085% kept HA ASP- 115 - HN ASN 15 8.333% * 1.0368% (0.65 1.0 0.28 0.31) = 1.037% kept HA PRO 116 - HE22 GLN 16 8.333% * 0.4830% (0.39 1.0 0.22 0.02) = 0.483% HA LYS+ 113 - HE22 GLN 16 8.333% * 0.2104% (0.46 1.0 0.08 0.02) = 0.210% HA LYS+ 113 - HN ASN 15 8.333% * 0.1039% (0.92 1.0 0.02 0.02) = 0.104% HA GLU- 107 - HE22 GLN 16 8.333% * 0.0884% (0.16 1.0 0.10 0.25) = 0.088% HA GLU- 107 - HN ASN 15 8.333% * 0.0362% (0.32 1.0 0.02 0.02) = 0.036% Peak 651 (2.01, 8.06, 119.92 ppm): 28 chemical-shift based assignments, quality = 0.453, support = 1.76, residual support = 38.0: * HB2 HIS+ 14 - HN ASN 15 3.571% * 26.7480% (0.94 1.44 5.22) = 26.748% kept HD3 PRO 52 - HN ASN 15 3.571% * 13.4104% (0.34 2.02 5.01) = 13.410% kept HD3 PRO 52 - HE22 GLN 16 3.571% * 13.2304% (0.17 3.97 258.54) = 13.230% kept HB2 LYS+ 44 - HE22 GLN 16 3.571% * 12.0496% (0.29 2.13 6.79) = 12.050% kept HB2 HIS+ 14 - HE22 GLN 16 3.571% * 11.4130% (0.47 1.22 2.43) = 11.413% kept HB3 GLU- 45 - HE22 GLN 16 3.571% * 6.3859% (0.18 1.83 9.09) = 6.386% kept HB3 GLU- 75 - HE22 GLN 16 3.571% * 3.4955% (0.15 1.21 0.02) = 3.495% kept HG2 PRO 86 - HE22 GLN 16 3.571% * 2.5845% (0.47 0.28 0.02) = 2.584% kept HB VAL 105 - HE22 GLN 16 3.571% * 2.2974% (0.47 0.25 0.02) = 2.297% kept HB2 LYS+ 108 - HE22 GLN 16 3.571% * 1.3719% (0.18 0.39 0.38) = 1.372% kept HB3 LYS+ 110 - HE22 GLN 16 3.571% * 1.0522% (0.07 0.73 0.10) = 1.052% kept HB3 GLU- 75 - HN ASN 15 3.571% * 1.0161% (0.29 0.18 0.02) = 1.016% kept HB3 GLU- 107 - HE22 GLN 16 3.571% * 0.8443% (0.12 0.36 0.25) = 0.844% HB3 PRO 112 - HE22 GLN 16 3.571% * 0.6019% (0.38 0.08 0.02) = 0.602% HB2 PRO 112 - HE22 GLN 16 3.571% * 0.5458% (0.34 0.08 0.02) = 0.546% HB VAL 105 - HN ASN 15 3.571% * 0.3706% (0.94 0.02 0.02) = 0.371% HG2 PRO 86 - HN ASN 15 3.571% * 0.3681% (0.93 0.02 0.02) = 0.368% HG2 GLU- 64 - HN ASN 15 3.571% * 0.3513% (0.89 0.02 0.02) = 0.351% HG2 PRO 116 - HN ASN 15 3.571% * 0.3102% (0.79 0.02 0.48) = 0.310% HB3 PRO 112 - HN ASN 15 3.571% * 0.2974% (0.75 0.02 0.02) = 0.297% HB2 PRO 112 - HN ASN 15 3.571% * 0.2697% (0.68 0.02 0.02) = 0.270% HB2 LYS+ 44 - HN ASN 15 3.571% * 0.2253% (0.57 0.02 0.02) = 0.225% HG2 GLU- 64 - HE22 GLN 16 3.571% * 0.1763% (0.45 0.02 0.02) = 0.176% HG2 PRO 116 - HE22 GLN 16 3.571% * 0.1556% (0.39 0.02 0.02) = 0.156% HB2 LYS+ 108 - HN ASN 15 3.571% * 0.1394% (0.35 0.02 0.02) = 0.139% HB3 GLU- 45 - HN ASN 15 3.571% * 0.1394% (0.35 0.02 0.02) = 0.139% HB3 GLU- 107 - HN ASN 15 3.571% * 0.0926% (0.23 0.02 0.02) = 0.093% HB3 LYS+ 110 - HN ASN 15 3.571% * 0.0573% (0.15 0.02 0.02) = 0.057% Peak 652 (4.21, 8.06, 119.92 ppm): 32 chemical-shift based assignments, quality = 0.507, support = 1.89, residual support = 40.0: * HB3 HIS+ 14 - HN ASN 15 3.125% * 31.8134% (0.94 2.01 5.22) = 31.813% kept HD3 PRO 52 - HN ASN 15 3.125% * 14.4311% (0.42 2.02 5.01) = 14.431% kept HD3 PRO 52 - HE22 GLN 16 3.125% * 14.2374% (0.21 3.97 258.54) = 14.237% kept HB3 HIS+ 14 - HE22 GLN 16 3.125% * 9.9895% (0.47 1.26 2.43) = 9.990% kept HA LYS+ 44 - HE22 GLN 16 3.125% * 4.9790% (0.10 2.85 6.79) = 4.979% kept HA ALA 42 - HE22 GLN 16 3.125% * 4.5486% (0.34 0.79 0.02) = 4.549% kept HA LYS+ 110 - HE22 GLN 16 3.125% * 3.4699% (0.36 0.57 0.10) = 3.470% kept HA VAL 73 - HE22 GLN 16 3.125% * 2.8093% (0.14 1.21 1.72) = 2.809% kept HA GLU- 109 - HE22 GLN 16 3.125% * 2.6161% (0.47 0.33 0.02) = 2.616% kept HB3 SER 49 - HE22 GLN 16 3.125% * 2.4195% (0.38 0.38 4.29) = 2.419% kept HA GLU- 54 - HE22 GLN 16 3.125% * 2.1173% (0.15 0.86 1.19) = 2.117% kept HA ASP- 82 - HE22 GLN 16 3.125% * 1.5947% (0.41 0.23 0.02) = 1.595% kept HA SER 49 - HE22 GLN 16 3.125% * 1.0307% (0.16 0.38 4.29) = 1.031% kept HA VAL 73 - HN ASN 15 3.125% * 0.9293% (0.27 0.20 0.02) = 0.929% HA GLU- 109 - HN ASN 15 3.125% * 0.3170% (0.94 0.02 0.02) = 0.317% HA ALA 11 - HN ASN 15 3.125% * 0.3066% (0.91 0.02 0.02) = 0.307% HA ASP- 82 - HN ASN 15 3.125% * 0.2756% (0.82 0.02 0.02) = 0.276% HA GLU- 12 - HN ASN 15 3.125% * 0.2654% (0.79 0.02 0.02) = 0.265% HB3 SER 49 - HN ASN 15 3.125% * 0.2544% (0.75 0.02 0.02) = 0.254% HA LYS+ 110 - HN ASN 15 3.125% * 0.2428% (0.72 0.02 0.02) = 0.243% HA ALA 42 - HN ASN 15 3.125% * 0.2307% (0.68 0.02 0.02) = 0.231% HA GLU- 64 - HN ASN 15 3.125% * 0.1927% (0.57 0.02 0.02) = 0.193% HA ALA 11 - HE22 GLN 16 3.125% * 0.1539% (0.46 0.02 0.02) = 0.154% HA GLU- 12 - HE22 GLN 16 3.125% * 0.1332% (0.39 0.02 0.02) = 0.133% HA MET 126 - HN ASN 15 3.125% * 0.1084% (0.32 0.02 0.02) = 0.108% HA SER 49 - HN ASN 15 3.125% * 0.1084% (0.32 0.02 0.02) = 0.108% HA GLU- 54 - HN ASN 15 3.125% * 0.0981% (0.29 0.02 0.02) = 0.098% HA GLU- 64 - HE22 GLN 16 3.125% * 0.0967% (0.29 0.02 0.02) = 0.097% HA HIS+ 8 - HN ASN 15 3.125% * 0.0707% (0.21 0.02 0.02) = 0.071% HA LYS+ 44 - HN ASN 15 3.125% * 0.0695% (0.21 0.02 0.02) = 0.070% HA MET 126 - HE22 GLN 16 3.125% * 0.0544% (0.16 0.02 0.02) = 0.054% HA HIS+ 8 - HE22 GLN 16 3.125% * 0.0355% (0.11 0.02 0.02) = 0.035% Peak 653 (4.44, 8.06, 119.92 ppm): 26 chemical-shift based assignments, quality = 0.279, support = 1.69, residual support = 23.1: * O HA HIS+ 14 - HN ASN 15 3.846% * 63.0337% (0.29 10.0 1.67 5.22) = 63.034% kept HD3 PRO 52 - HN ASN 15 3.846% * 7.5388% (0.29 1.0 2.02 5.01) = 7.539% kept HD3 PRO 52 - HE22 GLN 16 3.846% * 7.4376% (0.14 1.0 3.97 258.54) = 7.438% kept HA VAL 73 - HE22 GLN 16 3.846% * 5.8902% (0.37 1.0 1.21 1.72) = 5.890% kept HA VAL 99 - HE22 GLN 16 3.846% * 3.3975% (0.27 1.0 0.98 0.61) = 3.398% kept HA HIS+ 14 - HE22 GLN 16 3.846% * 2.6897% (0.15 1.0 1.42 2.43) = 2.690% kept HA LYS+ 66 - HE22 GLN 16 3.846% * 1.9829% (0.25 1.0 0.61 0.02) = 1.983% kept HA VAL 73 - HN ASN 15 3.846% * 1.9484% (0.74 1.0 0.20 0.02) = 1.948% kept HA ILE 100 - HE22 GLN 16 3.846% * 1.5629% (0.11 1.0 1.14 0.38) = 1.563% kept HA LYS+ 111 - HE22 GLN 16 3.846% * 1.3732% (0.46 1.0 0.23 0.02) = 1.373% kept HA ILE 101 - HE22 GLN 16 3.846% * 1.0944% (0.12 1.0 0.71 0.46) = 1.094% kept HA CYS 121 - HE22 GLN 16 3.846% * 0.6231% (0.25 1.0 0.19 0.02) = 0.623% HB THR 24 - HN ASN 15 3.846% * 0.2402% (0.92 1.0 0.02 0.45) = 0.240% HA LYS+ 111 - HN ASN 15 3.846% * 0.2365% (0.91 1.0 0.02 0.02) = 0.236% HA VAL 99 - HN ASN 15 3.846% * 0.1387% (0.53 1.0 0.02 0.02) = 0.139% HA LYS+ 66 - HN ASN 15 3.846% * 0.1289% (0.49 1.0 0.02 0.02) = 0.129% HA CYS 121 - HN ASN 15 3.846% * 0.1289% (0.49 1.0 0.02 0.02) = 0.129% HB THR 24 - HE22 GLN 16 3.846% * 0.1205% (0.46 1.0 0.02 2.43) = 0.121% HA GLU- 50 - HN ASN 15 3.846% * 0.1007% (0.39 1.0 0.02 0.02) = 0.101% HA THR 24 - HN ASN 15 3.846% * 0.0681% (0.26 1.0 0.02 0.45) = 0.068% HA ILE 101 - HN ASN 15 3.846% * 0.0611% (0.23 1.0 0.02 0.02) = 0.061% HA ILE 100 - HN ASN 15 3.846% * 0.0546% (0.21 1.0 0.02 0.02) = 0.055% HA GLU- 50 - HE22 GLN 16 3.846% * 0.0505% (0.19 1.0 0.02 1.55) = 0.051% HA PRO 86 - HN ASN 15 3.846% * 0.0429% (0.16 1.0 0.02 0.02) = 0.043% HA THR 24 - HE22 GLN 16 3.846% * 0.0342% (0.13 1.0 0.02 2.43) = 0.034% HA PRO 86 - HE22 GLN 16 3.846% * 0.0215% (0.08 1.0 0.02 0.02) = 0.022% Peak 654 (8.14, 8.14, 119.93 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.04) kept Peak 655 (0.92, 8.14, 119.93 ppm): 18 chemical-shift based assignments, quality = 0.112, support = 2.36, residual support = 8.87: HG13 ILE 68 - HE22 GLN 16 5.556% * 18.0598% (0.14 3.39 6.94) = 18.060% kept QD1 LEU 67 - HE22 GLN 16 5.556% * 13.9856% (0.12 2.92 15.05) = 13.986% kept HG LEU 74 - HE22 GLN 16 5.556% * 12.8140% (0.11 3.03 12.10) = 12.814% kept QD1 LEU 17 - HE22 GLN 16 5.556% * 10.9750% (0.09 3.23 22.84) = 10.975% kept QG1 VAL 47 - HE22 GLN 16 5.556% * 9.4661% (0.11 2.24 6.91) = 9.466% kept QG2 VAL 73 - HE22 GLN 16 5.556% * 5.4508% (0.17 0.81 1.72) = 5.451% kept QG2 VAL 99 - HE22 GLN 16 5.556% * 4.8704% (0.17 0.74 0.61) = 4.870% kept HG2 LYS+ 78 - HE22 GLN 16 5.556% * 4.7204% (0.14 0.89 0.37) = 4.720% kept QG2 VAL 87 - HE22 GLN 16 5.556% * 4.4399% (0.13 0.88 0.02) = 4.440% kept QG1 VAL 80 - HE22 GLN 16 5.556% * 3.2061% (0.04 2.06 8.35) = 3.206% kept QG2 VAL 62 - HE22 GLN 16 5.556% * 2.6639% (0.03 2.18 6.77) = 2.664% kept QD1 ILE 100 - HE22 GLN 16 5.556% * 2.5367% (0.06 1.09 0.38) = 2.537% kept HG12 ILE 68 - HE22 GLN 16 5.556% * 2.4487% (0.02 2.59 6.94) = 2.449% kept HG12 ILE 29 - HE22 GLN 16 5.556% * 1.1625% (0.04 0.84 2.62) = 1.163% kept QG2 VAL 105 - HE22 GLN 16 5.556% * 1.0318% (0.10 0.26 0.02) = 1.032% kept QG2 ILE 29 - HE22 GLN 16 5.556% * 0.8172% (0.02 0.87 2.62) = 0.817% QG1 VAL 105 - HE22 GLN 16 5.556% * 0.7730% (0.08 0.25 0.02) = 0.773% HD3 LYS+ 120 - HE22 GLN 16 5.556% * 0.5781% (0.17 0.09 0.15) = 0.578% Peak 656 (0.89, 8.59, 119.88 ppm): 16 chemical-shift based assignments, quality = 0.798, support = 1.45, residual support = 6.64: * QG1 VAL 80 - HN VAL 80 6.250% * 58.2548% (0.98 1.96 11.23) = 58.255% kept HG LEU 74 - HN VAL 80 6.250% * 18.4020% (0.52 1.17 0.44) = 18.402% kept HG2 LYS+ 78 - HN VAL 80 6.250% * 12.0028% (0.59 0.67 0.15) = 12.003% kept QG1 VAL 40 - HN VAL 80 6.250% * 3.8622% (0.78 0.16 0.02) = 3.862% kept QG1 VAL 122 - HN VAL 80 6.250% * 2.4126% (0.95 0.08 0.02) = 2.413% kept QG2 VAL 122 - HN VAL 80 6.250% * 1.3153% (0.52 0.08 0.02) = 1.315% kept QG2 VAL 125 - HN VAL 80 6.250% * 0.4960% (0.82 0.02 0.02) = 0.496% QG2 VAL 47 - HN VAL 80 6.250% * 0.4960% (0.82 0.02 0.02) = 0.496% QG2 VAL 105 - HN VAL 80 6.250% * 0.4755% (0.78 0.02 0.02) = 0.475% QG1 VAL 47 - HN VAL 80 6.250% * 0.4538% (0.75 0.02 0.02) = 0.454% QD1 LEU 67 - HN VAL 80 6.250% * 0.4079% (0.67 0.02 0.02) = 0.408% QD1 ILE 100 - HN VAL 80 6.250% * 0.3965% (0.65 0.02 0.02) = 0.396% QG2 VAL 87 - HN VAL 80 6.250% * 0.3841% (0.63 0.02 0.02) = 0.384% HG13 ILE 68 - HN VAL 80 6.250% * 0.3602% (0.59 0.02 0.02) = 0.360% QG2 ILE 100 - HN VAL 80 6.250% * 0.1481% (0.24 0.02 0.02) = 0.148% QD1 LEU 90 - HN VAL 80 6.250% * 0.1322% (0.22 0.02 0.02) = 0.132% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 659 (2.25, 8.59, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.955, support = 2.89, residual support = 10.9: * O HB VAL 80 - HN VAL 80 12.500% * 96.6384% (0.97 10.0 2.95 11.23) = 96.638% kept HD3 PRO 52 - HN VAL 80 12.500% * 3.0424% (0.51 1.0 1.19 2.16) = 3.042% kept HG2 GLU- 56 - HN VAL 80 12.500% * 0.0846% (0.85 1.0 0.02 0.02) = 0.085% HG3 GLU- 10 - HN VAL 80 12.500% * 0.0814% (0.82 1.0 0.02 0.02) = 0.081% HG3 GLU- 75 - HN VAL 80 12.500% * 0.0552% (0.55 1.0 0.02 0.02) = 0.055% HA1 GLY 58 - HN VAL 80 12.500% * 0.0404% (0.41 1.0 0.02 0.02) = 0.040% HB3 PRO 52 - HN VAL 80 12.500% * 0.0333% (0.33 1.0 0.02 2.16) = 0.033% HG3 MET 118 - HN VAL 80 12.500% * 0.0243% (0.24 1.0 0.02 0.02) = 0.024% Peak 660 (4.49, 8.59, 119.88 ppm): 10 chemical-shift based assignments, quality = 0.769, support = 0.805, residual support = 0.337: HA ASN 76 - HN VAL 80 10.000% * 25.1606% (0.95 0.89 0.19) = 25.161% kept HA SER 77 - HN VAL 80 10.000% * 24.6144% (0.95 0.87 0.23) = 24.614% kept HA VAL 73 - HN VAL 80 10.000% * 14.1952% (0.45 1.05 0.15) = 14.195% kept HA CYS 123 - HN VAL 80 10.000% * 12.5278% (0.98 0.43 0.02) = 12.528% kept HD3 PRO 52 - HN VAL 80 10.000% * 9.5317% (0.27 1.19 2.16) = 9.532% kept HA LYS+ 55 - HN VAL 80 10.000% * 7.8114% (0.63 0.41 0.02) = 7.811% kept HB THR 46 - HN VAL 80 10.000% * 5.7803% (0.63 0.31 0.02) = 5.780% kept HA ALA 103 - HN VAL 80 10.000% * 0.1459% (0.24 0.02 0.02) = 0.146% HA LYS+ 32 - HN VAL 80 10.000% * 0.1303% (0.22 0.02 0.02) = 0.130% HA PRO 86 - HN VAL 80 10.000% * 0.1025% (0.17 0.02 0.02) = 0.102% Peak 661 (3.43, 8.59, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.529, support = 2.35, residual support = 8.11: O HA VAL 80 - HN VAL 80 14.286% * 66.7772% (0.33 10.0 2.95 11.23) = 66.777% kept * HB THR 79 - HN VAL 80 14.286% * 13.5585% (0.98 1.0 1.39 2.31) = 13.559% kept HD3 PRO 52 - HN VAL 80 14.286% * 11.0905% (0.93 1.0 1.19 2.16) = 11.090% kept HA THR 39 - HN VAL 80 14.286% * 7.6800% (0.90 1.0 0.85 0.71) = 7.680% kept HA VAL 62 - HN VAL 80 14.286% * 0.6643% (0.82 1.0 0.08 0.02) = 0.664% HB2 SER 69 - HN VAL 80 14.286% * 0.1953% (0.98 1.0 0.02 0.02) = 0.195% HA ILE 48 - HN VAL 80 14.286% * 0.0342% (0.17 1.0 0.02 0.02) = 0.034% Peak 662 (1.09, 8.59, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.915, support = 1.51, residual support = 1.47: * QG2 THR 79 - HN VAL 80 25.000% * 56.6244% (0.93 1.88 2.31) = 56.624% kept HG LEU 74 - HN VAL 80 25.000% * 36.4715% (0.97 1.17 0.44) = 36.472% kept QG2 THR 61 - HN VAL 80 25.000% * 6.3731% (0.59 0.33 0.02) = 6.373% kept QG2 THR 95 - HN VAL 80 25.000% * 0.5310% (0.82 0.02 0.02) = 0.531% Peak 663 (8.24, 8.59, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.967, support = 3.26, residual support = 11.6: * T HN LYS+ 81 - HN VAL 80 7.143% * 98.6028% (0.98 10.00 3.31 11.78) = 98.603% kept T HN THR 106 - HN VAL 80 7.143% * 0.5981% (0.59 10.00 0.02 0.02) = 0.598% HN VAL 94 - HN VAL 80 7.143% * 0.1539% (0.37 1.00 0.08 0.02) = 0.154% HN LEU 67 - HN VAL 80 7.143% * 0.0986% (0.98 1.00 0.02 0.02) = 0.099% HN MET 118 - HN VAL 80 7.143% * 0.0984% (0.98 1.00 0.02 0.02) = 0.098% HN GLY 58 - HN VAL 80 7.143% * 0.0967% (0.96 1.00 0.02 0.02) = 0.097% HN GLU- 12 - HN VAL 80 7.143% * 0.0967% (0.96 1.00 0.02 0.02) = 0.097% HN SER 49 - HN VAL 80 7.143% * 0.0884% (0.88 1.00 0.02 0.02) = 0.088% HN ASP- 115 - HN VAL 80 7.143% * 0.0519% (0.52 1.00 0.02 0.02) = 0.052% HN VAL 105 - HN VAL 80 7.143% * 0.0336% (0.33 1.00 0.02 0.02) = 0.034% HN GLN 16 - HN VAL 80 7.143% * 0.0246% (0.24 1.00 0.02 8.35) = 0.025% HN ALA 11 - HN VAL 80 7.143% * 0.0220% (0.22 1.00 0.02 0.02) = 0.022% HN GLU- 45 - HN VAL 80 7.143% * 0.0173% (0.17 1.00 0.02 0.02) = 0.017% HN HIS+ 7 - HN VAL 80 7.143% * 0.0173% (0.17 1.00 0.02 0.02) = 0.017% 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): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 666 (0.67, 8.80, 119.98 ppm): 7 chemical-shift based assignments, quality = 0.454, support = 0.611, residual support = 0.117: HG12 ILE 19 - HN SER 69 14.286% * 52.8905% (0.51 0.77 0.14) = 52.890% kept QG2 VAL 94 - HN SER 69 14.286% * 26.6046% (0.48 0.41 0.13) = 26.605% kept HG LEU 67 - HN SER 69 14.286% * 12.3134% (0.13 0.71 0.02) = 12.313% kept QD1 ILE 19 - HN SER 69 14.286% * 5.5816% (0.42 0.10 0.14) = 5.582% kept QG1 VAL 62 - HN SER 69 14.286% * 1.9945% (0.75 0.02 0.02) = 1.995% kept HB2 LEU 9 - HN SER 69 14.286% * 0.3077% (0.12 0.02 0.02) = 0.308% HG2 PRO 59 - HN SER 69 14.286% * 0.3077% (0.12 0.02 0.02) = 0.308% Reference assignment not found: QG1 VAL 62 - HN VAL 62 Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 667 (3.70, 8.80, 119.98 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 1.35, residual support = 7.39: HD3 PRO 52 - HN SER 69 16.667% * 63.7034% (0.61 1.80 9.22) = 63.703% kept HA ILE 48 - HN SER 69 16.667% * 19.0585% (0.74 0.44 0.22) = 19.058% kept HD2 PRO 52 - HN SER 69 16.667% * 15.9239% (0.36 0.75 9.22) = 15.924% kept HB2 HIS+ 4 - HN SER 69 16.667% * 0.8724% (0.75 0.02 0.02) = 0.872% HA LYS+ 81 - HN SER 69 16.667% * 0.2693% (0.23 0.02 0.02) = 0.269% HA SER 27 - HN SER 69 16.667% * 0.1726% (0.15 0.02 0.02) = 0.173% Peak 668 (0.91, 8.80, 119.98 ppm): 15 chemical-shift based assignments, quality = 0.587, support = 2.01, residual support = 1.97: * HG13 ILE 68 - HN SER 69 6.667% * 50.7300% (0.67 3.09 3.13) = 50.730% kept HG LEU 74 - HN SER 69 6.667% * 16.7134% (0.44 1.54 2.23) = 16.713% kept QG2 VAL 73 - HN SER 69 6.667% * 11.5461% (0.65 0.73 0.02) = 11.546% kept QD1 LEU 67 - HN SER 69 6.667% * 10.0801% (0.62 0.66 0.02) = 10.080% kept QG1 VAL 47 - HN SER 69 6.667% * 3.7151% (0.57 0.27 0.02) = 3.715% kept QD1 LEU 17 - HN SER 69 6.667% * 2.8706% (0.25 0.46 0.02) = 2.871% kept QD1 ILE 100 - HN SER 69 6.667% * 2.4917% (0.28 0.36 0.02) = 2.492% kept HG2 LYS+ 78 - HN SER 69 6.667% * 0.3280% (0.67 0.02 0.02) = 0.328% QG2 VAL 87 - HN SER 69 6.667% * 0.3173% (0.65 0.02 0.02) = 0.317% HD3 LYS+ 120 - HN SER 69 6.667% * 0.3173% (0.65 0.02 0.02) = 0.317% QG2 VAL 99 - HN SER 69 6.667% * 0.3055% (0.62 0.02 0.02) = 0.306% QG2 VAL 105 - HN SER 69 6.667% * 0.2656% (0.54 0.02 0.02) = 0.266% QG1 VAL 80 - HN SER 69 6.667% * 0.1248% (0.25 0.02 0.02) = 0.125% QG1 VAL 105 - HN SER 69 6.667% * 0.1129% (0.23 0.02 0.02) = 0.113% QG1 VAL 122 - HN SER 69 6.667% * 0.0814% (0.17 0.02 0.02) = 0.081% Peak 669 (7.95, 8.80, 119.98 ppm): 2 chemical-shift based assignments, quality = 0.74, support = 2.22, residual support = 4.73: T HE22 GLN 16 - HN SER 69 50.000% * 84.2896% (0.74 10.00 2.56 5.60) = 84.290% kept T HN LYS+ 72 - HN SER 69 50.000% * 15.7104% (0.72 10.00 0.38 0.02) = 15.710% kept Peak 670 (3.50, 8.80, 119.98 ppm): 5 chemical-shift based assignments, quality = 0.735, support = 1.49, residual support = 2.19: * O HB3 SER 69 - HN SER 69 20.000% * 88.7759% (0.75 10.0 1.47 1.42) = 88.776% kept HD3 PRO 52 - HN SER 69 20.000% * 10.0600% (0.69 1.0 1.80 9.22) = 10.060% kept HA ILE 48 - HN SER 69 20.000% * 1.0379% (0.29 1.0 0.44 0.22) = 1.038% kept HA1 GLY 30 - HN SER 69 20.000% * 0.1049% (0.65 1.0 0.02 0.02) = 0.105% HB3 PRO 31 - HN SER 69 20.000% * 0.0212% (0.13 1.0 0.02 0.02) = 0.021% Peak 671 (0.45, 8.80, 119.98 ppm): 3 chemical-shift based assignments, quality = 0.744, support = 1.66, residual support = 2.59: QD2 LEU 74 - HN SER 69 33.333% * 59.0483% (0.74 1.91 2.23) = 59.048% kept * QG2 ILE 68 - HN SER 69 33.333% * 40.6971% (0.75 1.31 3.13) = 40.697% kept QD2 LEU 43 - HN SER 69 33.333% * 0.2546% (0.31 0.02 0.02) = 0.255% Peak 674 (7.82, 7.83, 119.35 ppm): 3 diagonal assignments: * HN LYS+ 63 - HN LYS+ 63 (0.92) kept HE22 GLN 16 - HE22 GLN 16 (0.33) kept HE21 GLN 16 - HE21 GLN 16 (0.05) kept Peak 675 (1.78, 7.83, 119.35 ppm): 51 chemical-shift based assignments, quality = 0.619, support = 1.96, residual support = 16.1: * O HB3 LYS+ 63 - HN LYS+ 63 1.961% * 71.9691% (0.76 10.0 2.13 6.95) = 71.969% kept HB3 ARG+ 53 - HE22 GLN 16 1.961% * 2.8398% (0.55 1.0 1.10 0.15) = 2.840% kept HB3 LYS+ 44 - HE22 GLN 16 1.961% * 2.5167% (0.22 1.0 2.45 6.79) = 2.517% kept HD3 PRO 52 - HE22 GLN 16 1.961% * 2.5076% (0.13 1.0 3.97 258.54) = 2.508% kept HB3 LYS+ 63 - HE22 GLN 16 1.961% * 2.2604% (0.44 1.0 1.08 0.02) = 2.260% kept HD3 PRO 52 - HE21 GLN 16 1.961% * 1.7132% (0.05 1.0 7.09 258.54) = 1.713% kept HB3 PRO 116 - HE22 GLN 16 1.961% * 1.6859% (0.53 1.0 0.67 0.02) = 1.686% kept HG2 PRO 31 - HE22 GLN 16 1.961% * 1.5619% (0.52 1.0 0.64 0.13) = 1.562% kept HB3 ARG+ 53 - HE21 GLN 16 1.961% * 1.4899% (0.21 1.0 1.50 0.15) = 1.490% kept HD2 LYS+ 110 - HE22 GLN 16 1.961% * 1.4557% (0.42 1.0 0.73 0.10) = 1.456% kept HD3 PRO 52 - HN LYS+ 63 1.961% * 1.4018% (0.23 1.0 1.29 0.02) = 1.402% kept HB2 LYS+ 117 - HE22 GLN 16 1.961% * 1.1938% (0.33 1.0 0.77 0.10) = 1.194% kept HB3 LYS+ 117 - HE22 GLN 16 1.961% * 1.0258% (0.28 1.0 0.77 0.10) = 1.026% kept HG2 LYS+ 108 - HE22 GLN 16 1.961% * 0.9920% (0.53 1.0 0.39 0.38) = 0.992% HG2 PRO 31 - HE21 GLN 16 1.961% * 0.6515% (0.20 1.0 0.69 0.13) = 0.652% HB3 LYS+ 108 - HE22 GLN 16 1.961% * 0.5654% (0.30 1.0 0.39 0.38) = 0.565% HB3 LYS+ 63 - HE21 GLN 16 1.961% * 0.5357% (0.17 1.0 0.67 0.02) = 0.536% HB3 PRO 116 - HE21 GLN 16 1.961% * 0.4509% (0.20 1.0 0.47 0.02) = 0.451% HB2 LYS+ 117 - HE21 GLN 16 1.961% * 0.4022% (0.13 1.0 0.68 0.10) = 0.402% HB3 LYS+ 113 - HE22 GLN 16 1.961% * 0.3956% (0.33 1.0 0.26 0.02) = 0.396% HB3 LYS+ 44 - HE21 GLN 16 1.961% * 0.3500% (0.08 1.0 0.89 6.79) = 0.350% HB3 LYS+ 117 - HE21 GLN 16 1.961% * 0.3459% (0.11 1.0 0.68 0.10) = 0.346% HB2 ARG+ 84 - HE22 GLN 16 1.961% * 0.2597% (0.24 1.0 0.23 0.02) = 0.260% HB3 LYS+ 111 - HE22 GLN 16 1.961% * 0.2379% (0.22 1.0 0.23 0.02) = 0.238% HB2 ARG+ 84 - HE21 GLN 16 1.961% * 0.1149% (0.09 1.0 0.27 0.02) = 0.115% HB3 ARG+ 53 - HN LYS+ 63 1.961% * 0.0891% (0.94 1.0 0.02 0.02) = 0.089% HB3 PRO 116 - HN LYS+ 63 1.961% * 0.0869% (0.92 1.0 0.02 0.02) = 0.087% HG2 LYS+ 108 - HN LYS+ 63 1.961% * 0.0869% (0.92 1.0 0.02 0.02) = 0.087% HG2 PRO 31 - HN LYS+ 63 1.961% * 0.0845% (0.89 1.0 0.02 0.02) = 0.084% HD2 LYS+ 110 - HN LYS+ 63 1.961% * 0.0684% (0.72 1.0 0.02 0.02) = 0.068% HB3 HIS+ 7 - HN LYS+ 63 1.961% * 0.0571% (0.60 1.0 0.02 0.02) = 0.057% HB3 LYS+ 113 - HN LYS+ 63 1.961% * 0.0533% (0.56 1.0 0.02 0.02) = 0.053% HB2 LYS+ 117 - HN LYS+ 63 1.961% * 0.0533% (0.56 1.0 0.02 0.02) = 0.053% HB3 HIS+ 7 - HE21 GLN 16 1.961% * 0.0496% (0.13 1.0 0.08 0.02) = 0.050% HB3 LYS+ 108 - HN LYS+ 63 1.961% * 0.0495% (0.52 1.0 0.02 0.02) = 0.050% HB3 LYS+ 117 - HN LYS+ 63 1.961% * 0.0458% (0.48 1.0 0.02 0.02) = 0.046% HB2 ARG+ 84 - HN LYS+ 63 1.961% * 0.0387% (0.41 1.0 0.02 0.02) = 0.039% HB3 LYS+ 111 - HN LYS+ 63 1.961% * 0.0353% (0.37 1.0 0.02 0.02) = 0.035% HB3 LYS+ 44 - HN LYS+ 63 1.961% * 0.0353% (0.37 1.0 0.02 0.02) = 0.035% HB2 HIS+ 7 - HN LYS+ 63 1.961% * 0.0353% (0.37 1.0 0.02 0.02) = 0.035% HB3 HIS+ 7 - HE22 GLN 16 1.961% * 0.0332% (0.35 1.0 0.02 0.02) = 0.033% HB VAL 94 - HN LYS+ 63 1.961% * 0.0321% (0.34 1.0 0.02 0.02) = 0.032% HB2 HIS+ 7 - HE21 GLN 16 1.961% * 0.0307% (0.08 1.0 0.08 0.02) = 0.031% HB2 HIS+ 7 - HE22 GLN 16 1.961% * 0.0206% (0.22 1.0 0.02 0.02) = 0.021% HG2 LYS+ 108 - HE21 GLN 16 1.961% * 0.0193% (0.20 1.0 0.02 0.38) = 0.019% HB VAL 94 - HE22 GLN 16 1.961% * 0.0187% (0.20 1.0 0.02 0.02) = 0.019% HD2 LYS+ 110 - HE21 GLN 16 1.961% * 0.0152% (0.16 1.0 0.02 0.10) = 0.015% HB3 LYS+ 113 - HE21 GLN 16 1.961% * 0.0119% (0.13 1.0 0.02 0.02) = 0.012% HB3 LYS+ 108 - HE21 GLN 16 1.961% * 0.0110% (0.12 1.0 0.02 0.38) = 0.011% HB3 LYS+ 111 - HE21 GLN 16 1.961% * 0.0079% (0.08 1.0 0.02 0.02) = 0.008% HB VAL 94 - HE21 GLN 16 1.961% * 0.0071% (0.08 1.0 0.02 0.02) = 0.007% Peak 676 (4.08, 7.83, 119.35 ppm): 21 chemical-shift based assignments, quality = 0.825, support = 2.09, residual support = 29.0: * O HA LYS+ 63 - HN LYS+ 63 4.762% * 74.8971% (1.00 10.0 1.77 6.95) = 74.897% kept HA LYS+ 44 - HE22 GLN 16 4.762% * 5.5064% (0.45 1.0 2.85 6.79) = 5.506% kept HD3 PRO 52 - HE22 GLN 16 4.762% * 5.3452% (0.32 1.0 3.97 258.54) = 5.345% kept HD3 PRO 52 - HE21 GLN 16 4.762% * 3.6517% (0.12 1.0 7.09 258.54) = 3.652% kept HD3 PRO 52 - HN LYS+ 63 4.762% * 2.9879% (0.54 1.0 1.29 0.02) = 2.988% kept HA ALA 70 - HE22 GLN 16 4.762% * 1.7825% (0.26 1.0 1.61 0.99) = 1.782% kept HB2 SER 49 - HE21 GLN 16 4.762% * 1.6478% (0.16 1.0 2.41 4.29) = 1.648% kept HA LYS+ 63 - HE22 GLN 16 4.762% * 1.2928% (0.58 1.0 0.52 0.02) = 1.293% kept HA LYS+ 44 - HE21 GLN 16 4.762% * 1.2283% (0.17 1.0 1.67 6.79) = 1.228% kept HB2 SER 49 - HE22 GLN 16 4.762% * 0.9950% (0.42 1.0 0.56 4.29) = 0.995% HB3 SER 77 - HE22 GLN 16 4.762% * 0.2568% (0.14 1.0 0.45 1.26) = 0.257% HB3 SER 77 - HE21 GLN 16 4.762% * 0.1367% (0.05 1.0 0.62 1.26) = 0.137% HA LYS+ 44 - HN LYS+ 63 4.762% * 0.0663% (0.78 1.0 0.02 0.02) = 0.066% HB2 SER 49 - HN LYS+ 63 4.762% * 0.0616% (0.72 1.0 0.02 0.02) = 0.062% HA ALA 70 - HN LYS+ 63 4.762% * 0.0380% (0.45 1.0 0.02 0.02) = 0.038% HA VAL 105 - HE21 GLN 16 4.762% * 0.0380% (0.03 1.0 0.26 0.02) = 0.038% HB3 SER 77 - HN LYS+ 63 4.762% * 0.0198% (0.23 1.0 0.02 0.02) = 0.020% HA LYS+ 63 - HE21 GLN 16 4.762% * 0.0189% (0.22 1.0 0.02 0.02) = 0.019% HA VAL 105 - HN LYS+ 63 4.762% * 0.0131% (0.15 1.0 0.02 0.02) = 0.013% HA ALA 70 - HE21 GLN 16 4.762% * 0.0085% (0.10 1.0 0.02 0.99) = 0.008% HA VAL 105 - HE22 GLN 16 4.762% * 0.0076% (0.09 1.0 0.02 0.02) = 0.008% Peak 677 (7.39, 7.83, 119.35 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.22) kept Reference assignment not found: HN GLU- 64 - HN LYS+ 63 Peak 678 (0.95, 7.83, 119.35 ppm): 33 chemical-shift based assignments, quality = 0.618, support = 2.29, residual support = 7.87: QG2 VAL 62 - HN LYS+ 63 3.030% * 19.5882% (0.94 3.06 7.14) = 19.588% kept * HG3 LYS+ 63 - HN LYS+ 63 3.030% * 16.7004% (1.00 2.47 6.95) = 16.700% kept HG12 ILE 68 - HE22 GLN 16 3.030% * 10.0141% (0.57 2.59 6.94) = 10.014% kept HG LEU 74 - HE22 GLN 16 3.030% * 8.3627% (0.41 3.03 12.10) = 8.363% kept QG2 VAL 62 - HE22 GLN 16 3.030% * 8.1248% (0.55 2.18 6.77) = 8.125% kept QD1 LEU 17 - HE22 GLN 16 3.030% * 7.7219% (0.35 3.23 22.84) = 7.722% kept HG3 LYS+ 63 - HE22 GLN 16 3.030% * 4.2667% (0.58 1.08 0.02) = 4.267% kept QG2 ILE 29 - HE22 GLN 16 3.030% * 3.3421% (0.57 0.87 2.62) = 3.342% kept HG12 ILE 29 - HE22 GLN 16 3.030% * 3.0619% (0.53 0.84 2.62) = 3.062% kept HG LEU 74 - HN LYS+ 63 3.030% * 2.8317% (0.70 0.60 0.02) = 2.832% kept QG2 ILE 29 - HE21 GLN 16 3.030% * 2.7604% (0.22 1.87 2.62) = 2.760% kept HG LEU 74 - HE21 GLN 16 3.030% * 2.4798% (0.16 2.35 12.10) = 2.480% kept QD1 LEU 17 - HE21 GLN 16 3.030% * 2.1951% (0.13 2.40 22.84) = 2.195% kept HG12 ILE 29 - HE21 GLN 16 3.030% * 1.9542% (0.20 1.41 2.62) = 1.954% kept HG12 ILE 68 - HE21 GLN 16 3.030% * 1.5329% (0.22 1.04 6.94) = 1.533% kept QG2 VAL 62 - HE21 GLN 16 3.030% * 1.2890% (0.21 0.90 6.77) = 1.289% kept HG3 LYS+ 63 - HE21 GLN 16 3.030% * 1.0602% (0.22 0.70 0.02) = 1.060% kept QG1 VAL 105 - HE22 GLN 16 3.030% * 0.6298% (0.37 0.25 0.02) = 0.630% QG2 VAL 99 - HE22 GLN 16 3.030% * 0.5091% (0.10 0.74 0.61) = 0.509% QG2 VAL 73 - HE22 GLN 16 3.030% * 0.4921% (0.09 0.81 1.72) = 0.492% QG1 VAL 105 - HE21 GLN 16 3.030% * 0.2545% (0.14 0.26 0.02) = 0.255% QG2 VAL 73 - HE21 GLN 16 3.030% * 0.1404% (0.03 0.60 1.72) = 0.140% HG12 ILE 68 - HN LYS+ 63 3.030% * 0.1328% (0.98 0.02 0.02) = 0.133% QG2 ILE 29 - HN LYS+ 63 3.030% * 0.1328% (0.98 0.02 0.02) = 0.133% HG12 ILE 29 - HN LYS+ 63 3.030% * 0.1250% (0.92 0.02 0.02) = 0.125% QG1 VAL 105 - HN LYS+ 63 3.030% * 0.0876% (0.64 0.02 0.02) = 0.088% QD1 LEU 17 - HN LYS+ 63 3.030% * 0.0822% (0.60 0.02 0.02) = 0.082% HD3 LYS+ 120 - HE22 GLN 16 3.030% * 0.0522% (0.09 0.09 0.15) = 0.052% QG2 VAL 99 - HN LYS+ 63 3.030% * 0.0237% (0.17 0.02 0.02) = 0.024% HD3 LYS+ 120 - HN LYS+ 63 3.030% * 0.0209% (0.15 0.02 0.02) = 0.021% QG2 VAL 73 - HN LYS+ 63 3.030% * 0.0209% (0.15 0.02 0.02) = 0.021% QG2 VAL 99 - HE21 GLN 16 3.030% * 0.0053% (0.04 0.02 0.61) = 0.005% HD3 LYS+ 120 - HE21 GLN 16 3.030% * 0.0046% (0.03 0.02 0.15) = 0.005% Peak 679 (4.36, 7.83, 119.35 ppm): 45 chemical-shift based assignments, quality = 0.334, support = 1.9, residual support = 49.7: HB THR 61 - HN LYS+ 63 2.222% * 14.1470% (0.60 1.69 0.48) = 14.147% kept HD3 PRO 52 - HE22 GLN 16 2.222% * 11.2378% (0.20 3.97 258.54) = 11.238% kept HA VAL 73 - HE22 GLN 16 2.222% * 9.6477% (0.57 1.21 1.72) = 9.648% kept HD3 PRO 52 - HE21 GLN 16 2.222% * 7.6775% (0.08 7.09 258.54) = 7.677% kept HB THR 61 - HE22 GLN 16 2.222% * 6.9828% (0.35 1.44 0.56) = 6.983% kept HD3 PRO 52 - HN LYS+ 63 2.222% * 6.2819% (0.35 1.29 0.02) = 6.282% kept HA THR 38 - HE22 GLN 16 2.222% * 6.0072% (0.33 1.32 1.97) = 6.007% kept HA LYS+ 117 - HE21 GLN 16 2.222% * 4.0596% (0.21 1.40 0.10) = 4.060% kept HA1 GLY 26 - HE22 GLN 16 2.222% * 4.0326% (0.58 0.50 1.01) = 4.033% kept HA LYS+ 117 - HE22 GLN 16 2.222% * 3.9275% (0.55 0.52 0.10) = 3.928% kept HA VAL 73 - HE21 GLN 16 2.222% * 3.8238% (0.22 1.26 1.72) = 3.824% kept HA2 GLY 26 - HE22 GLN 16 2.222% * 3.4405% (0.50 0.50 1.01) = 3.440% kept HA LYS+ 60 - HE22 GLN 16 2.222% * 2.4718% (0.26 0.69 0.12) = 2.472% kept HA THR 38 - HE21 GLN 16 2.222% * 2.3672% (0.13 1.36 1.97) = 2.367% kept HA TRP 51 - HE22 GLN 16 2.222% * 1.9152% (0.10 1.36 6.21) = 1.915% kept HB THR 61 - HE21 GLN 16 2.222% * 1.5267% (0.13 0.82 0.56) = 1.527% kept HA TRP 51 - HE21 GLN 16 2.222% * 1.4383% (0.04 2.68 6.21) = 1.438% kept HA1 GLY 26 - HE21 GLN 16 2.222% * 1.1269% (0.22 0.37 1.01) = 1.127% kept HA ASN 57 - HE22 GLN 16 2.222% * 1.0323% (0.20 0.38 0.02) = 1.032% kept HA2 GLY 26 - HE21 GLN 16 2.222% * 0.9615% (0.19 0.36 1.01) = 0.961% HA LYS+ 60 - HE21 GLN 16 2.222% * 0.9414% (0.10 0.69 0.12) = 0.941% HA ASN 57 - HE21 GLN 16 2.222% * 0.7417% (0.08 0.71 0.02) = 0.742% HA ALA 37 - HE22 GLN 16 2.222% * 0.6751% (0.22 0.22 0.02) = 0.675% HA ALA 37 - HE21 GLN 16 2.222% * 0.3496% (0.08 0.30 0.02) = 0.350% HA1 GLY 26 - HN LYS+ 63 2.222% * 0.2749% (0.99 0.02 0.02) = 0.275% HA VAL 73 - HN LYS+ 63 2.222% * 0.2735% (0.99 0.02 0.02) = 0.274% HA MET 1 - HN LYS+ 63 2.222% * 0.2730% (0.99 0.02 0.02) = 0.273% HA HIS+ 3 - HN LYS+ 63 2.222% * 0.2658% (0.96 0.02 0.02) = 0.266% HA LYS+ 117 - HN LYS+ 63 2.222% * 0.2606% (0.94 0.02 0.02) = 0.261% HA2 GLY 26 - HN LYS+ 63 2.222% * 0.2389% (0.86 0.02 0.02) = 0.239% HB3 HIS+ 4 - HN LYS+ 63 2.222% * 0.2105% (0.76 0.02 0.02) = 0.211% HA MET 1 - HE22 GLN 16 2.222% * 0.1588% (0.57 0.02 0.02) = 0.159% HA THR 38 - HN LYS+ 63 2.222% * 0.1560% (0.56 0.02 0.02) = 0.156% HA HIS+ 3 - HE22 GLN 16 2.222% * 0.1546% (0.56 0.02 0.02) = 0.155% HA VAL 94 - HN LYS+ 63 2.222% * 0.1449% (0.52 0.02 0.02) = 0.145% HA LYS+ 60 - HN LYS+ 63 2.222% * 0.1235% (0.45 0.02 0.02) = 0.124% HB3 HIS+ 4 - HE22 GLN 16 2.222% * 0.1225% (0.44 0.02 0.02) = 0.122% HA ALA 37 - HN LYS+ 63 2.222% * 0.1034% (0.37 0.02 0.02) = 0.103% HA ASN 57 - HN LYS+ 63 2.222% * 0.0940% (0.34 0.02 0.02) = 0.094% HA VAL 94 - HE22 GLN 16 2.222% * 0.0843% (0.30 0.02 0.02) = 0.084% HA MET 1 - HE21 GLN 16 2.222% * 0.0607% (0.22 0.02 0.02) = 0.061% HA HIS+ 3 - HE21 GLN 16 2.222% * 0.0591% (0.21 0.02 0.02) = 0.059% HA TRP 51 - HN LYS+ 63 2.222% * 0.0482% (0.17 0.02 0.02) = 0.048% HB3 HIS+ 4 - HE21 GLN 16 2.222% * 0.0468% (0.17 0.02 0.02) = 0.047% HA VAL 94 - HE21 GLN 16 2.222% * 0.0322% (0.12 0.02 0.02) = 0.032% Peak 680 (2.04, 7.83, 119.35 ppm): 48 chemical-shift based assignments, quality = 0.511, support = 2.39, residual support = 39.0: * HB VAL 62 - HN LYS+ 63 2.083% * 28.2861% (0.96 3.26 7.14) = 28.286% kept HB VAL 62 - HE22 GLN 16 2.083% * 8.3033% (0.56 1.65 6.77) = 8.303% kept HB3 GLU- 45 - HE22 GLN 16 2.083% * 7.9767% (0.48 1.83 9.09) = 7.977% kept HD3 PRO 52 - HE22 GLN 16 2.083% * 7.8217% (0.22 3.97 258.54) = 7.822% kept HB2 LYS+ 44 - HE22 GLN 16 2.083% * 6.7630% (0.35 2.13 6.79) = 6.763% kept HB2 GLU- 45 - HE22 GLN 16 2.083% * 5.8670% (0.44 1.47 9.09) = 5.867% kept HD3 PRO 52 - HE21 GLN 16 2.083% * 5.3436% (0.08 7.09 258.54) = 5.344% kept HD3 PRO 52 - HN LYS+ 63 2.083% * 4.3723% (0.38 1.29 0.02) = 4.372% kept HB3 LYS+ 110 - HE22 GLN 16 2.083% * 3.8189% (0.58 0.73 0.10) = 3.819% kept HB3 GLU- 75 - HE22 GLN 16 2.083% * 3.8049% (0.35 1.21 0.02) = 3.805% kept HB VAL 62 - HE21 GLN 16 2.083% * 2.4163% (0.21 1.25 6.77) = 2.416% kept HB3 GLU- 45 - HE21 GLN 16 2.083% * 2.2410% (0.18 1.34 9.09) = 2.241% kept HB2 LYS+ 44 - HE21 GLN 16 2.083% * 1.8916% (0.13 1.56 6.79) = 1.892% kept HB3 GLU- 107 - HE22 GLN 16 2.083% * 1.7977% (0.55 0.36 0.25) = 1.798% kept HB2 GLU- 45 - HE21 GLN 16 2.083% * 1.4515% (0.17 0.95 9.09) = 1.452% kept HG2 GLU- 64 - HN LYS+ 63 2.083% * 1.3802% (0.25 0.62 0.02) = 1.380% kept HG3 PRO 86 - HE21 GLN 16 2.083% * 1.1756% (0.21 0.62 0.02) = 1.176% kept HB3 GLU- 75 - HE21 GLN 16 2.083% * 1.0312% (0.13 0.86 0.02) = 1.031% kept HG3 ARG+ 53 - HE22 GLN 16 2.083% * 0.7388% (0.08 1.04 0.15) = 0.739% HG3 ARG+ 53 - HE21 GLN 16 2.083% * 0.5776% (0.03 2.13 0.15) = 0.578% HG2 PRO 116 - HE21 GLN 16 2.083% * 0.3495% (0.08 0.47 0.02) = 0.349% HB2 PRO 112 - HE22 GLN 16 2.083% * 0.2054% (0.28 0.08 0.02) = 0.205% HB VAL 105 - HE22 GLN 16 2.083% * 0.1994% (0.09 0.25 0.02) = 0.199% HB3 LYS+ 110 - HN LYS+ 63 2.083% * 0.1794% (0.99 0.02 0.02) = 0.179% HB3 PRO 112 - HE22 GLN 16 2.083% * 0.1734% (0.24 0.08 0.02) = 0.173% HG3 PRO 86 - HN LYS+ 63 2.083% * 0.1701% (0.94 0.02 0.02) = 0.170% HB3 GLU- 107 - HN LYS+ 63 2.083% * 0.1701% (0.94 0.02 0.02) = 0.170% HB3 GLU- 45 - HN LYS+ 63 2.083% * 0.1502% (0.83 0.02 0.02) = 0.150% HB3 GLU- 10 - HN LYS+ 63 2.083% * 0.1440% (0.80 0.02 0.02) = 0.144% HB2 GLU- 45 - HN LYS+ 63 2.083% * 0.1374% (0.76 0.02 0.02) = 0.137% HB2 LYS+ 44 - HN LYS+ 63 2.083% * 0.1091% (0.60 0.02 0.02) = 0.109% HB3 GLU- 75 - HN LYS+ 63 2.083% * 0.1081% (0.60 0.02 0.02) = 0.108% HG3 PRO 86 - HE22 GLN 16 2.083% * 0.0989% (0.55 0.02 0.02) = 0.099% HG2 GLU- 64 - HE21 GLN 16 2.083% * 0.0897% (0.06 0.18 0.02) = 0.090% HB2 PRO 112 - HN LYS+ 63 2.083% * 0.0875% (0.48 0.02 0.02) = 0.088% HB3 GLU- 10 - HE22 GLN 16 2.083% * 0.0837% (0.46 0.02 0.02) = 0.084% HB VAL 105 - HE21 GLN 16 2.083% * 0.0806% (0.03 0.26 0.02) = 0.081% HB3 PRO 112 - HN LYS+ 63 2.083% * 0.0739% (0.41 0.02 0.02) = 0.074% HG2 PRO 116 - HN LYS+ 63 2.083% * 0.0675% (0.37 0.02 0.02) = 0.067% HB3 LYS+ 110 - HE21 GLN 16 2.083% * 0.0399% (0.22 0.02 0.10) = 0.040% HG2 PRO 116 - HE22 GLN 16 2.083% * 0.0393% (0.22 0.02 0.02) = 0.039% HB3 GLU- 107 - HE21 GLN 16 2.083% * 0.0378% (0.21 0.02 0.25) = 0.038% HB3 GLU- 10 - HE21 GLN 16 2.083% * 0.0320% (0.18 0.02 0.02) = 0.032% HB VAL 105 - HN LYS+ 63 2.083% * 0.0277% (0.15 0.02 0.02) = 0.028% HG2 GLU- 64 - HE22 GLN 16 2.083% * 0.0261% (0.14 0.02 0.02) = 0.026% HG3 ARG+ 53 - HN LYS+ 63 2.083% * 0.0243% (0.13 0.02 0.02) = 0.024% HB2 PRO 112 - HE21 GLN 16 2.083% * 0.0195% (0.11 0.02 0.02) = 0.019% HB3 PRO 112 - HE21 GLN 16 2.083% * 0.0164% (0.09 0.02 0.02) = 0.016% Peak 681 (1.44, 7.83, 119.35 ppm): 30 chemical-shift based assignments, quality = 0.369, support = 1.57, residual support = 3.84: HG3 LYS+ 55 - HE22 GLN 16 3.333% * 18.7824% (0.53 1.86 2.71) = 18.782% kept HD3 LYS+ 44 - HE22 GLN 16 3.333% * 16.8428% (0.35 2.54 6.79) = 16.843% kept HB3 LYS+ 60 - HE22 GLN 16 3.333% * 11.4731% (0.58 1.05 0.12) = 11.473% kept HG LEU 74 - HE22 GLN 16 3.333% * 11.1494% (0.19 3.03 12.10) = 11.149% kept HG LEU 90 - HE22 GLN 16 3.333% * 4.6137% (0.57 0.43 0.02) = 4.614% kept HG3 LYS+ 55 - HE21 GLN 16 3.333% * 4.2509% (0.20 1.10 2.71) = 4.251% kept HG LEU 74 - HN LYS+ 63 3.333% * 3.7754% (0.33 0.60 0.02) = 3.775% kept QG2 THR 38 - HE22 GLN 16 3.333% * 3.3852% (0.13 1.39 1.97) = 3.385% kept HG LEU 74 - HE21 GLN 16 3.333% * 3.3062% (0.07 2.35 12.10) = 3.306% kept HB3 LYS+ 60 - HE21 GLN 16 3.333% * 3.2739% (0.22 0.78 0.12) = 3.274% kept HG3 LYS+ 108 - HE22 GLN 16 3.333% * 2.8893% (0.35 0.44 0.38) = 2.889% kept HD3 LYS+ 44 - HE21 GLN 16 3.333% * 2.8577% (0.13 1.13 6.79) = 2.858% kept HB3 LYS+ 60 - HN LYS+ 63 3.333% * 2.1891% (1.00 0.12 0.02) = 2.189% kept HG LEU 90 - HE21 GLN 16 3.333% * 2.1219% (0.22 0.51 0.02) = 2.122% kept HG3 LYS+ 55 - HN LYS+ 63 3.333% * 1.6317% (0.92 0.09 0.02) = 1.632% kept QG2 THR 38 - HE21 GLN 16 3.333% * 1.6001% (0.05 1.72 1.97) = 1.600% kept QB ALA 42 - HE22 GLN 16 3.333% * 1.2803% (0.10 0.67 0.02) = 1.280% kept HG3 LYS+ 108 - HE21 GLN 16 3.333% * 1.1772% (0.13 0.46 0.38) = 1.177% kept HD3 LYS+ 113 - HE21 GLN 16 3.333% * 0.9576% (0.20 0.26 0.02) = 0.958% QB ALA 37 - HE22 GLN 16 3.333% * 0.5471% (0.13 0.22 0.02) = 0.547% HG LEU 90 - HN LYS+ 63 3.333% * 0.3730% (0.99 0.02 0.02) = 0.373% HD3 LYS+ 113 - HN LYS+ 63 3.333% * 0.3375% (0.89 0.02 0.02) = 0.338% QB ALA 37 - HE21 GLN 16 3.333% * 0.2834% (0.05 0.30 0.02) = 0.283% HG3 LYS+ 108 - HN LYS+ 63 3.333% * 0.2283% (0.60 0.02 0.02) = 0.228% HD3 LYS+ 44 - HN LYS+ 63 3.333% * 0.2283% (0.60 0.02 0.02) = 0.228% HD3 LYS+ 113 - HE22 GLN 16 3.333% * 0.1963% (0.52 0.02 0.02) = 0.196% QB ALA 37 - HN LYS+ 63 3.333% * 0.0838% (0.22 0.02 0.02) = 0.084% QG2 THR 38 - HN LYS+ 63 3.333% * 0.0838% (0.22 0.02 0.02) = 0.084% QB ALA 42 - HN LYS+ 63 3.333% * 0.0659% (0.17 0.02 0.02) = 0.066% QB ALA 42 - HE21 GLN 16 3.333% * 0.0147% (0.04 0.02 0.02) = 0.015% Peak 682 (8.74, 7.83, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.501, support = 2.43, residual support = 5.34: * T HN VAL 62 - HN LYS+ 63 8.333% * 36.2110% (0.72 10.00 3.04 7.14) = 36.211% kept T HN VAL 62 - HE22 GLN 16 8.333% * 21.0643% (0.42 10.00 2.13 6.77) = 21.064% kept T HN GLU- 56 - HE22 GLN 16 8.333% * 19.3960% (0.48 10.00 1.60 0.53) = 19.396% kept T HN VAL 62 - HE21 GLN 16 8.333% * 8.0533% (0.16 10.00 2.15 6.77) = 8.053% kept T HN PHE 34 - HE21 GLN 16 8.333% * 5.8349% (0.12 10.00 3.91 7.29) = 5.835% kept HN PHE 34 - HE22 GLN 16 8.333% * 3.2304% (0.30 1.00 4.23 7.29) = 3.230% kept T HN GLU- 56 - HE21 GLN 16 8.333% * 2.9626% (0.18 10.00 0.64 0.53) = 2.963% kept T HN GLU- 56 - HN LYS+ 63 8.333% * 1.8374% (0.83 10.00 0.09 0.02) = 1.837% kept HN ILE 101 - HE22 GLN 16 8.333% * 1.3310% (0.50 1.00 1.06 0.46) = 1.331% kept HN ILE 101 - HN LYS+ 63 8.333% * 0.0433% (0.86 1.00 0.02 0.02) = 0.043% HN PHE 34 - HN LYS+ 63 8.333% * 0.0262% (0.52 1.00 0.02 0.02) = 0.026% HN ILE 101 - HE21 GLN 16 8.333% * 0.0096% (0.19 1.00 0.02 0.46) = 0.010% Peak 683 (3.43, 7.83, 119.35 ppm): 24 chemical-shift based assignments, quality = 0.586, support = 2.85, residual support = 45.3: O HA VAL 62 - HN LYS+ 63 4.167% * 57.8544% (0.68 10.0 2.86 7.14) = 57.854% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 9.2682% (0.55 1.0 3.97 258.54) = 9.268% kept HD3 PRO 52 - HE21 GLN 16 4.167% * 6.3319% (0.21 1.0 7.09 258.54) = 6.332% kept HD3 PRO 52 - HN LYS+ 63 4.167% * 5.1809% (0.95 1.0 1.29 0.02) = 5.181% kept HB2 SER 69 - HE22 GLN 16 4.167% * 4.3838% (0.57 1.0 1.83 5.60) = 4.384% kept HB THR 79 - HE22 GLN 16 4.167% * 3.5310% (0.56 1.0 1.49 1.55) = 3.531% kept HA VAL 62 - HE22 GLN 16 4.167% * 3.2597% (0.40 1.0 1.94 6.77) = 3.260% kept HA THR 39 - HE22 GLN 16 4.167% * 2.0368% (0.57 1.0 0.84 3.08) = 2.037% kept HA VAL 80 - HE22 GLN 16 4.167% * 1.5265% (0.13 1.0 2.80 8.35) = 1.527% kept HB THR 79 - HE21 GLN 16 4.167% * 1.4989% (0.21 1.0 1.66 1.55) = 1.499% kept HA VAL 62 - HE21 GLN 16 4.167% * 1.4137% (0.15 1.0 2.20 6.77) = 1.414% kept HA THR 39 - HE21 GLN 16 4.167% * 0.9591% (0.22 1.0 1.03 3.08) = 0.959% HA ILE 48 - HE22 GLN 16 4.167% * 0.9063% (0.10 1.0 2.24 20.19) = 0.906% HA ILE 48 - HE21 GLN 16 4.167% * 0.6825% (0.04 1.0 4.41 20.19) = 0.683% HA VAL 80 - HE21 GLN 16 4.167% * 0.5365% (0.05 1.0 2.57 8.35) = 0.537% HB3 TRP 51 - HE21 GLN 16 4.167% * 0.3132% (0.03 1.0 2.47 6.21) = 0.313% HA THR 39 - HN LYS+ 63 4.167% * 0.0835% (0.99 1.0 0.02 0.02) = 0.083% HB2 SER 69 - HN LYS+ 63 4.167% * 0.0826% (0.98 1.0 0.02 0.02) = 0.083% HB THR 79 - HN LYS+ 63 4.167% * 0.0813% (0.96 1.0 0.02 0.02) = 0.081% HA VAL 80 - HN LYS+ 63 4.167% * 0.0188% (0.22 1.0 0.02 0.02) = 0.019% HB2 SER 69 - HE21 GLN 16 4.167% * 0.0184% (0.22 1.0 0.02 5.60) = 0.018% HA ILE 48 - HN LYS+ 63 4.167% * 0.0139% (0.16 1.0 0.02 0.02) = 0.014% HB3 TRP 51 - HN LYS+ 63 4.167% * 0.0114% (0.13 1.0 0.02 0.02) = 0.011% HB3 TRP 51 - HE22 GLN 16 4.167% * 0.0066% (0.08 1.0 0.02 6.21) = 0.007% 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): 8 chemical-shift based assignments, quality = 0.773, support = 3.92, residual support = 27.6: QD PHE 34 - HN PHE 34 12.500% * 36.6956% (0.90 4.69 40.04) = 36.696% kept HE21 GLN 16 - HN PHE 34 12.500% * 31.7747% (0.93 3.91 7.29) = 31.775% kept QE PHE 34 - HN PHE 34 12.500% * 15.9876% (0.45 4.09 40.04) = 15.988% kept HZ PHE 34 - HN PHE 34 12.500% * 10.5028% (0.45 2.68 40.04) = 10.503% kept HZ2 TRP 51 - HN PHE 34 12.500% * 2.2706% (0.45 0.58 0.02) = 2.271% kept HN VAL 47 - HN PHE 34 12.500% * 1.4745% (0.94 0.18 0.02) = 1.475% kept HN ILE 48 - HN PHE 34 12.500% * 1.1230% (0.49 0.26 0.02) = 1.123% kept HN ARG+ 84 - HN PHE 34 12.500% * 0.1711% (0.98 0.02 0.02) = 0.171% Peak 686 (4.91, 8.76, 119.28 ppm): 4 chemical-shift based assignments, quality = 0.943, support = 3.33, residual support = 9.32: * O HA ALA 33 - HN PHE 34 25.000% * 97.1351% (0.94 10.0 3.42 9.59) = 97.135% kept HA HIS+ 98 - HN PHE 34 25.000% * 1.5426% (0.83 1.0 0.36 0.02) = 1.543% kept HA GLN 102 - HN PHE 34 25.000% * 1.3064% (0.94 1.0 0.27 0.02) = 1.306% kept HA SER 69 - HN PHE 34 25.000% * 0.0158% (0.15 1.0 0.02 0.02) = 0.016% Peak 687 (2.60, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.966, support = 3.91, residual support = 36.4: * O HB2 PHE 34 - HN PHE 34 16.667% * 88.1589% (1.00 10.0 4.03 40.04) = 88.159% kept HD3 PRO 52 - HN PHE 34 16.667% * 11.0487% (0.78 1.0 3.23 9.66) = 11.049% kept HA1 GLY 58 - HN PHE 34 16.667% * 0.6409% (0.99 1.0 0.15 0.02) = 0.641% HB3 ASP- 36 - HN PHE 34 16.667% * 0.0757% (0.86 1.0 0.02 0.02) = 0.076% HB2 ASP- 25 - HN PHE 34 16.667% * 0.0395% (0.45 1.0 0.02 0.02) = 0.040% HE2 LYS+ 20 - HN PHE 34 16.667% * 0.0362% (0.41 1.0 0.02 1.88) = 0.036% Peak 688 (1.13, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.984, support = 2.74, residual support = 8.61: * QB ALA 33 - HN PHE 34 16.667% * 48.5897% (1.00 3.69 9.59) = 48.590% kept HG3 LYS+ 32 - HN PHE 34 16.667% * 30.5617% (0.99 2.34 12.58) = 30.562% kept HG LEU 74 - HN PHE 34 16.667% * 17.0540% (1.00 1.29 0.59) = 17.054% kept HD3 LYS+ 111 - HN PHE 34 16.667% * 2.2909% (0.69 0.25 0.02) = 2.291% kept QG2 THR 96 - HN PHE 34 16.667% * 1.4449% (0.76 0.14 0.02) = 1.445% kept QG2 THR 61 - HN PHE 34 16.667% * 0.0587% (0.22 0.02 0.02) = 0.059% Peak 689 (5.01, 8.76, 119.28 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.89, residual support = 40.0: * O HA PHE 34 - HN PHE 34 50.000% * 99.9236% (1.00 10.0 3.89 40.04) = 99.924% kept HA ILE 68 - HN PHE 34 50.000% * 0.0764% (0.76 1.0 0.02 0.02) = 0.076% Peak 690 (3.15, 8.76, 119.28 ppm): 11 chemical-shift based assignments, quality = 0.73, support = 3.6, residual support = 28.6: O HB3 PHE 34 - HN PHE 34 9.091% * 66.9767% (0.61 10.0 4.10 40.04) = 66.977% kept HD3 PRO 52 - HN PHE 34 9.091% * 17.8132% (1.00 1.0 3.23 9.66) = 17.813% kept * HD3 PRO 35 - HN PHE 34 9.091% * 12.0333% (1.00 1.0 2.18 0.67) = 12.033% kept HD2 ARG+ 53 - HN PHE 34 9.091% * 2.7494% (0.96 1.0 0.52 0.02) = 2.749% kept HA1 GLY 58 - HN PHE 34 9.091% * 0.1882% (0.23 1.0 0.15 0.02) = 0.188% HB3 HIS+ 98 - HN PHE 34 9.091% * 0.0844% (0.76 1.0 0.02 0.02) = 0.084% HD3 ARG+ 84 - HN PHE 34 9.091% * 0.0341% (0.31 1.0 0.02 0.02) = 0.034% HE3 LYS+ 117 - HN PHE 34 9.091% * 0.0341% (0.31 1.0 0.02 0.02) = 0.034% HE3 LYS+ 108 - HN PHE 34 9.091% * 0.0341% (0.31 1.0 0.02 0.02) = 0.034% HE3 LYS+ 72 - HN PHE 34 9.091% * 0.0307% (0.28 1.0 0.02 0.02) = 0.031% HE3 LYS+ 81 - HN PHE 34 9.091% * 0.0219% (0.20 1.0 0.02 0.02) = 0.022% Peak 691 (8.98, 8.76, 119.28 ppm): 2 chemical-shift based assignments, quality = 0.695, support = 3.2, residual support = 4.63: HN LEU 17 - HN PHE 34 50.000% * 84.9274% (0.73 3.61 5.39) = 84.927% kept HN MET 97 - HN PHE 34 50.000% * 15.0726% (0.53 0.88 0.32) = 15.073% kept Peak 692 (4.73, 8.18, 119.35 ppm): 14 chemical-shift based assignments, quality = 0.228, support = 0.999, residual support = 1.72: * O HA MET 118 - HN ASN 119 7.143% * 82.1343% (0.25 10.0 1.00 1.04) = 82.134% kept HD3 PRO 52 - HN LYS+ 120 7.143% * 7.7169% (0.17 1.0 1.43 9.87) = 7.717% kept HD3 PRO 52 - HN ASN 119 7.143% * 5.6880% (0.15 1.0 1.16 1.80) = 5.688% kept HA VAL 40 - HN ASN 119 7.143% * 0.7767% (0.20 1.0 0.12 0.02) = 0.777% HA PRO 31 - HN LYS+ 120 7.143% * 0.6290% (0.96 1.0 0.02 0.02) = 0.629% HA PRO 31 - HN ASN 119 7.143% * 0.5691% (0.87 1.0 0.02 0.02) = 0.569% HA2 GLY 30 - HN LYS+ 120 7.143% * 0.4981% (0.76 1.0 0.02 0.02) = 0.498% HA HIS+ 7 - HN LYS+ 120 7.143% * 0.4732% (0.73 1.0 0.02 0.02) = 0.473% HA2 GLY 30 - HN ASN 119 7.143% * 0.4507% (0.69 1.0 0.02 0.02) = 0.451% HA HIS+ 7 - HN ASN 119 7.143% * 0.4282% (0.66 1.0 0.02 0.02) = 0.428% HA MET 118 - HN LYS+ 120 7.143% * 0.1812% (0.28 1.0 0.02 0.02) = 0.181% HA HIS+ 5 - HN LYS+ 120 7.143% * 0.1625% (0.25 1.0 0.02 0.02) = 0.163% HA HIS+ 5 - HN ASN 119 7.143% * 0.1470% (0.23 1.0 0.02 0.02) = 0.147% HA VAL 40 - HN LYS+ 120 7.143% * 0.1451% (0.22 1.0 0.02 0.02) = 0.145% Peak 693 (1.71, 8.18, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.551, support = 0.866, residual support = 2.16: HB2 GLN 16 - HN ASN 119 8.333% * 38.0300% (0.72 0.81 0.21) = 38.030% kept HB2 GLN 16 - HN LYS+ 120 8.333% * 27.0143% (0.80 0.52 0.15) = 27.014% kept HD3 PRO 52 - HN LYS+ 120 8.333% * 18.1970% (0.20 1.43 9.87) = 18.197% kept HD3 PRO 52 - HN ASN 119 8.333% * 13.4126% (0.18 1.16 1.80) = 13.413% kept HB ILE 48 - HN LYS+ 120 8.333% * 0.7831% (0.61 0.02 0.02) = 0.783% HB ILE 48 - HN ASN 119 8.333% * 0.7086% (0.55 0.02 0.02) = 0.709% HD3 LYS+ 55 - HN LYS+ 120 8.333% * 0.3590% (0.28 0.02 0.02) = 0.359% HB VAL 99 - HN LYS+ 120 8.333% * 0.3590% (0.28 0.02 0.02) = 0.359% HD3 LYS+ 55 - HN ASN 119 8.333% * 0.3248% (0.25 0.02 0.02) = 0.325% HB VAL 99 - HN ASN 119 8.333% * 0.3248% (0.25 0.02 0.02) = 0.325% HB3 GLU- 50 - HN LYS+ 120 8.333% * 0.2555% (0.20 0.02 0.02) = 0.256% HB3 GLU- 50 - HN ASN 119 8.333% * 0.2312% (0.18 0.02 0.02) = 0.231% Peak 694 (2.78, 8.18, 119.35 ppm): 20 chemical-shift based assignments, quality = 0.83, support = 1.9, residual support = 7.11: O HB2 ASN 119 - HN ASN 119 5.000% * 78.6036% (0.83 10.0 2.03 8.08) = 78.604% kept * HB2 ASN 119 - HN LYS+ 120 5.000% * 8.5214% (0.92 1.0 1.96 1.09) = 8.521% kept HD3 PRO 52 - HN LYS+ 120 5.000% * 5.9464% (0.89 1.0 1.43 9.87) = 5.946% kept HD3 PRO 52 - HN ASN 119 5.000% * 4.3829% (0.80 1.0 1.16 1.80) = 4.383% kept HB3 ASN 15 - HN ASN 119 5.000% * 1.0529% (0.72 1.0 0.31 0.02) = 1.053% kept HB3 ASN 15 - HN LYS+ 120 5.000% * 0.8334% (0.80 1.0 0.22 0.02) = 0.833% HB3 ASN 57 - HN LYS+ 120 5.000% * 0.0869% (0.92 1.0 0.02 0.02) = 0.087% HA1 GLY 58 - HN LYS+ 120 5.000% * 0.0853% (0.91 1.0 0.02 0.02) = 0.085% HB3 ASN 57 - HN ASN 119 5.000% * 0.0786% (0.83 1.0 0.02 0.02) = 0.079% HA1 GLY 58 - HN ASN 119 5.000% * 0.0772% (0.82 1.0 0.02 0.02) = 0.077% HB3 ASN 89 - HN LYS+ 120 5.000% * 0.0719% (0.76 1.0 0.02 0.02) = 0.072% HB3 ASN 89 - HN ASN 119 5.000% * 0.0651% (0.69 1.0 0.02 0.02) = 0.065% HB2 LEU 90 - HN LYS+ 120 5.000% * 0.0387% (0.41 1.0 0.02 0.02) = 0.039% HB2 LEU 90 - HN ASN 119 5.000% * 0.0350% (0.37 1.0 0.02 0.02) = 0.035% HA2 GLY 58 - HN LYS+ 120 5.000% * 0.0262% (0.28 1.0 0.02 0.02) = 0.026% HA2 GLY 58 - HN ASN 119 5.000% * 0.0237% (0.25 1.0 0.02 0.02) = 0.024% HB2 HIS+ 5 - HN LYS+ 120 5.000% * 0.0186% (0.20 1.0 0.02 0.02) = 0.019% HE3 LYS+ 32 - HN LYS+ 120 5.000% * 0.0186% (0.20 1.0 0.02 0.02) = 0.019% HB2 HIS+ 5 - HN ASN 119 5.000% * 0.0169% (0.18 1.0 0.02 0.02) = 0.017% HE3 LYS+ 32 - HN ASN 119 5.000% * 0.0169% (0.18 1.0 0.02 0.02) = 0.017% Peak 695 (4.65, 8.18, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.658, support = 1.51, residual support = 7.48: * O HA LYS+ 120 - HN LYS+ 120 10.000% * 89.6992% (0.69 10.0 1.56 7.97) = 89.699% kept HA LYS+ 120 - HN ASN 119 10.000% * 5.6015% (0.62 1.0 1.08 1.09) = 5.602% kept HD3 PRO 52 - HN LYS+ 120 10.000% * 2.3733% (0.20 1.0 1.43 9.87) = 2.373% kept HD3 PRO 52 - HN ASN 119 10.000% * 1.7493% (0.18 1.0 1.16 1.80) = 1.749% kept HA LYS+ 20 - HN LYS+ 120 10.000% * 0.1614% (0.96 1.0 0.02 0.02) = 0.161% HA LYS+ 20 - HN ASN 119 10.000% * 0.1461% (0.87 1.0 0.02 0.02) = 0.146% HA ASP- 36 - HN LYS+ 120 10.000% * 0.1082% (0.65 1.0 0.02 0.02) = 0.108% HA ASP- 36 - HN ASN 119 10.000% * 0.0979% (0.58 1.0 0.02 0.02) = 0.098% HA TYR 83 - HN LYS+ 120 10.000% * 0.0331% (0.20 1.0 0.02 0.02) = 0.033% HA TYR 83 - HN ASN 119 10.000% * 0.0300% (0.18 1.0 0.02 0.02) = 0.030% Peak 696 (8.18, 8.18, 119.35 ppm): 2 diagonal assignments: * HN LYS+ 120 - HN LYS+ 120 (0.98) kept HN ASN 119 - HN ASN 119 (0.62) kept Peak 697 (1.88, 8.18, 119.35 ppm): 22 chemical-shift based assignments, quality = 0.749, support = 1.08, residual support = 3.86: * HG3 LYS+ 120 - HN LYS+ 120 4.545% * 32.5317% (1.00 1.50 7.97) = 32.532% kept HG3 LYS+ 120 - HN ASN 119 4.545% * 15.7833% (0.90 0.80 1.09) = 15.783% kept HB3 GLN 16 - HN ASN 119 4.545% * 12.5013% (0.75 0.76 0.21) = 12.501% kept HB3 GLN 16 - HN LYS+ 120 4.545% * 11.8041% (0.83 0.65 0.15) = 11.804% kept HD3 PRO 52 - HN LYS+ 120 4.545% * 8.7347% (0.28 1.43 9.87) = 8.735% kept HB3 MET 118 - HN ASN 119 4.545% * 6.9730% (0.25 1.28 1.04) = 6.973% kept HD3 PRO 52 - HN ASN 119 4.545% * 6.4382% (0.26 1.16 1.80) = 6.438% kept HB2 GLU- 10 - HN LYS+ 120 4.545% * 1.6997% (0.94 0.08 0.02) = 1.700% kept HB2 GLU- 10 - HN ASN 119 4.545% * 1.6121% (0.85 0.09 0.02) = 1.612% kept HB3 ARG+ 84 - HN LYS+ 120 4.545% * 0.4299% (0.99 0.02 0.02) = 0.430% HB3 ARG+ 84 - HN ASN 119 4.545% * 0.3890% (0.90 0.02 0.02) = 0.389% HB3 CYS 123 - HN LYS+ 120 4.545% * 0.2111% (0.49 0.02 0.02) = 0.211% HB3 CYS 123 - HN ASN 119 4.545% * 0.1910% (0.44 0.02 0.02) = 0.191% HB3 MET 118 - HN LYS+ 120 4.545% * 0.1206% (0.28 0.02 0.02) = 0.121% HB2 PRO 104 - HN LYS+ 120 4.545% * 0.0858% (0.20 0.02 0.02) = 0.086% HB2 PRO 104 - HN ASN 119 4.545% * 0.0777% (0.18 0.02 0.02) = 0.078% HB3 LYS+ 72 - HN LYS+ 120 4.545% * 0.0760% (0.17 0.02 0.02) = 0.076% HB3 GLU- 54 - HN LYS+ 120 4.545% * 0.0760% (0.17 0.02 0.02) = 0.076% HB3 LYS+ 72 - HN ASN 119 4.545% * 0.0687% (0.16 0.02 0.02) = 0.069% HB3 GLU- 54 - HN ASN 119 4.545% * 0.0687% (0.16 0.02 0.02) = 0.069% HB3 GLN 102 - HN LYS+ 120 4.545% * 0.0669% (0.15 0.02 0.02) = 0.067% HB3 GLN 102 - HN ASN 119 4.545% * 0.0606% (0.14 0.02 0.02) = 0.061% Peak 698 (2.25, 8.18, 119.35 ppm): 20 chemical-shift based assignments, quality = 0.45, support = 0.969, residual support = 5.17: HD3 PRO 52 - HN LYS+ 120 5.000% * 31.9881% (0.52 1.43 9.87) = 31.988% kept HD3 PRO 52 - HN ASN 119 5.000% * 23.5777% (0.47 1.16 1.80) = 23.578% kept HB3 PRO 52 - HN LYS+ 120 5.000% * 13.2252% (0.41 0.75 9.87) = 13.225% kept HB3 PRO 52 - HN ASN 119 5.000% * 10.7811% (0.37 0.68 1.80) = 10.781% kept * HG3 MET 118 - HN ASN 119 5.000% * 8.6019% (0.28 0.72 1.04) = 8.602% kept HG3 GLU- 10 - HN LYS+ 120 5.000% * 3.1870% (0.90 0.08 0.02) = 3.187% kept HG3 GLU- 10 - HN ASN 119 5.000% * 3.0226% (0.81 0.09 0.02) = 3.023% kept HB VAL 80 - HN LYS+ 120 5.000% * 0.8279% (0.96 0.02 0.84) = 0.828% HG2 GLU- 56 - HN LYS+ 120 5.000% * 0.7919% (0.92 0.02 0.02) = 0.792% HB VAL 80 - HN ASN 119 5.000% * 0.7491% (0.87 0.02 0.02) = 0.749% HG2 GLU- 56 - HN ASN 119 5.000% * 0.7165% (0.83 0.02 0.02) = 0.717% HG3 GLU- 75 - HN LYS+ 120 5.000% * 0.5549% (0.65 0.02 0.02) = 0.555% HG3 GLU- 75 - HN ASN 119 5.000% * 0.5021% (0.58 0.02 0.02) = 0.502% HA1 GLY 58 - HN LYS+ 120 5.000% * 0.3521% (0.41 0.02 0.02) = 0.352% HA1 GLY 58 - HN ASN 119 5.000% * 0.3186% (0.37 0.02 0.02) = 0.319% HG3 MET 118 - HN LYS+ 120 5.000% * 0.2648% (0.31 0.02 0.02) = 0.265% HG3 GLU- 107 - HN LYS+ 120 5.000% * 0.1502% (0.17 0.02 0.02) = 0.150% HG3 GLU- 107 - HN ASN 119 5.000% * 0.1359% (0.16 0.02 0.02) = 0.136% HB2 GLU- 50 - HN LYS+ 120 5.000% * 0.1324% (0.15 0.02 0.02) = 0.132% HB2 GLU- 50 - HN ASN 119 5.000% * 0.1198% (0.14 0.02 0.02) = 0.120% Peak 699 (2.08, 8.18, 119.35 ppm): 26 chemical-shift based assignments, quality = 0.927, support = 1.17, residual support = 6.81: * O HB3 LYS+ 120 - HN LYS+ 120 3.846% * 79.5123% (1.00 10.0 1.23 7.97) = 79.512% kept HB3 LYS+ 120 - HN ASN 119 3.846% * 5.4762% (0.90 1.0 0.94 1.09) = 5.476% kept HG3 ARG+ 53 - HN LYS+ 120 3.846% * 4.0544% (0.83 1.0 0.75 0.02) = 4.054% kept HD3 PRO 52 - HN LYS+ 120 3.846% * 3.7149% (0.40 1.0 1.43 9.87) = 3.715% kept HG3 ARG+ 53 - HN ASN 119 3.846% * 3.2841% (0.75 1.0 0.67 0.02) = 3.284% kept HD3 PRO 52 - HN ASN 119 3.846% * 2.7382% (0.36 1.0 1.16 1.80) = 2.738% kept HB3 GLU- 75 - HN LYS+ 120 3.846% * 0.1226% (0.95 1.0 0.02 0.02) = 0.123% HB3 GLU- 75 - HN ASN 119 3.846% * 0.1109% (0.86 1.0 0.02 0.02) = 0.111% HD3 LYS+ 110 - HN LYS+ 120 3.846% * 0.1036% (0.80 1.0 0.02 0.02) = 0.104% HB2 LYS+ 110 - HN LYS+ 120 3.846% * 0.0940% (0.73 1.0 0.02 0.02) = 0.094% HD3 LYS+ 110 - HN ASN 119 3.846% * 0.0938% (0.72 1.0 0.02 0.02) = 0.094% HB2 LEU 43 - HN LYS+ 120 3.846% * 0.0889% (0.69 1.0 0.02 0.02) = 0.089% HB2 LYS+ 110 - HN ASN 119 3.846% * 0.0850% (0.66 1.0 0.02 0.02) = 0.085% HB VAL 125 - HN LYS+ 120 3.846% * 0.0837% (0.65 1.0 0.02 0.02) = 0.084% HB2 LEU 43 - HN ASN 119 3.846% * 0.0805% (0.62 1.0 0.02 0.11) = 0.080% HB VAL 125 - HN ASN 119 3.846% * 0.0758% (0.58 1.0 0.02 0.02) = 0.076% HB VAL 87 - HN LYS+ 120 3.846% * 0.0442% (0.34 1.0 0.02 0.02) = 0.044% HB VAL 65 - HN LYS+ 120 3.846% * 0.0400% (0.31 1.0 0.02 0.02) = 0.040% HB VAL 87 - HN ASN 119 3.846% * 0.0400% (0.31 1.0 0.02 0.02) = 0.040% HB VAL 65 - HN ASN 119 3.846% * 0.0361% (0.28 1.0 0.02 0.02) = 0.036% HB2 GLU- 45 - HN LYS+ 120 3.846% * 0.0227% (0.17 1.0 0.02 0.02) = 0.023% HA1 GLY 58 - HN LYS+ 120 3.846% * 0.0208% (0.16 1.0 0.02 0.02) = 0.021% HB2 GLU- 45 - HN ASN 119 3.846% * 0.0205% (0.16 1.0 0.02 0.02) = 0.021% HB3 GLU- 10 - HN LYS+ 120 3.846% * 0.0200% (0.15 1.0 0.02 0.02) = 0.020% HA1 GLY 58 - HN ASN 119 3.846% * 0.0188% (0.15 1.0 0.02 0.02) = 0.019% HB3 GLU- 10 - HN ASN 119 3.846% * 0.0181% (0.14 1.0 0.02 0.02) = 0.018% Peak 700 (4.12, 8.26, 118.98 ppm): 20 chemical-shift based assignments, quality = 0.698, support = 2.13, residual support = 10.3: * O HB THR 106 - HN THR 106 5.000% * 48.4750% (0.85 10.0 1.45 12.91) = 48.475% kept O HA VAL 105 - HN THR 106 5.000% * 45.8034% (0.58 10.0 2.87 8.21) = 45.803% kept HD3 PRO 52 - HN THR 106 5.000% * 3.9696% (0.44 1.0 2.31 5.35) = 3.970% kept HD3 PRO 52 - HN LYS+ 81 5.000% * 1.3097% (0.20 1.0 1.68 1.80) = 1.310% kept HA ARG+ 53 - HN THR 106 5.000% * 0.0654% (0.83 1.0 0.02 0.02) = 0.065% HA THR 46 - HN THR 106 5.000% * 0.0616% (0.78 1.0 0.02 0.02) = 0.062% HD2 PRO 59 - HN THR 106 5.000% * 0.0404% (0.51 1.0 0.02 0.02) = 0.040% HA LYS+ 44 - HN THR 106 5.000% * 0.0393% (0.50 1.0 0.02 0.02) = 0.039% HB THR 106 - HN LYS+ 81 5.000% * 0.0301% (0.38 1.0 0.02 0.02) = 0.030% HA ARG+ 53 - HN LYS+ 81 5.000% * 0.0296% (0.38 1.0 0.02 0.02) = 0.030% HA THR 46 - HN LYS+ 81 5.000% * 0.0278% (0.35 1.0 0.02 0.02) = 0.028% HA2 GLY 71 - HN THR 106 5.000% * 0.0274% (0.35 1.0 0.02 0.02) = 0.027% HA VAL 105 - HN LYS+ 81 5.000% * 0.0207% (0.26 1.0 0.02 0.02) = 0.021% HA ALA 70 - HN THR 106 5.000% * 0.0206% (0.26 1.0 0.02 0.02) = 0.021% HD2 PRO 59 - HN LYS+ 81 5.000% * 0.0183% (0.23 1.0 0.02 0.02) = 0.018% HA LYS+ 44 - HN LYS+ 81 5.000% * 0.0178% (0.23 1.0 0.02 0.02) = 0.018% HB2 SER 88 - HN THR 106 5.000% * 0.0148% (0.19 1.0 0.02 0.02) = 0.015% HA2 GLY 71 - HN LYS+ 81 5.000% * 0.0124% (0.16 1.0 0.02 0.02) = 0.012% HA ALA 70 - HN LYS+ 81 5.000% * 0.0093% (0.12 1.0 0.02 0.02) = 0.009% HB2 SER 88 - HN LYS+ 81 5.000% * 0.0067% (0.09 1.0 0.02 0.02) = 0.007% Peak 701 (8.26, 8.26, 118.98 ppm): 2 diagonal assignments: * HN THR 106 - HN THR 106 (0.74) kept HN LYS+ 81 - HN LYS+ 81 (0.12) kept Peak 702 (4.77, 8.26, 118.98 ppm): 18 chemical-shift based assignments, quality = 0.35, support = 1.16, residual support = 1.76: HA ASP- 115 - HN THR 106 5.556% * 41.9100% (0.62 0.68 0.02) = 41.910% kept HD3 PRO 52 - HN THR 106 5.556% * 29.4924% (0.13 2.31 5.35) = 29.492% kept HD3 PRO 52 - HN LYS+ 81 5.556% * 9.7305% (0.06 1.68 1.80) = 9.731% kept HA ASN 15 - HN LYS+ 81 5.556% * 7.2434% (0.23 0.31 0.02) = 7.243% kept HA ASN 15 - HN THR 106 5.556% * 3.9472% (0.51 0.08 0.02) = 3.947% kept HA VAL 40 - HN THR 106 5.556% * 1.0933% (0.55 0.02 0.02) = 1.093% kept HA HIS+ 5 - HN THR 106 5.556% * 1.0250% (0.51 0.02 0.02) = 1.025% kept HA MET 118 - HN THR 106 5.556% * 0.9568% (0.48 0.02 0.02) = 0.957% HA PRO 116 - HN THR 106 5.556% * 0.9568% (0.48 0.02 0.02) = 0.957% HA LYS+ 113 - HN THR 106 5.556% * 0.5765% (0.29 0.02 0.02) = 0.576% HA ASP- 115 - HN LYS+ 81 5.556% * 0.5549% (0.28 0.02 0.02) = 0.555% HA VAL 40 - HN LYS+ 81 5.556% * 0.4943% (0.25 0.02 0.02) = 0.494% HA HIS+ 5 - HN LYS+ 81 5.556% * 0.4635% (0.23 0.02 0.02) = 0.463% HA PRO 116 - HN LYS+ 81 5.556% * 0.4326% (0.22 0.02 0.02) = 0.433% HA MET 118 - HN LYS+ 81 5.556% * 0.4326% (0.22 0.02 0.02) = 0.433% HA HIS+ 7 - HN THR 106 5.556% * 0.2960% (0.15 0.02 0.02) = 0.296% HA LYS+ 113 - HN LYS+ 81 5.556% * 0.2606% (0.13 0.02 0.02) = 0.261% HA HIS+ 7 - HN LYS+ 81 5.556% * 0.1338% (0.07 0.02 0.02) = 0.134% Peak 703 (4.28, 8.26, 118.98 ppm): 32 chemical-shift based assignments, quality = 0.734, support = 2.37, residual support = 11.1: * O HA THR 106 - HN THR 106 3.125% * 81.9763% (0.80 10.0 2.59 12.91) = 81.976% kept HA VAL 73 - HN THR 106 3.125% * 4.1736% (0.58 1.0 1.40 0.78) = 4.174% kept HD3 PRO 52 - HN THR 106 3.125% * 4.0200% (0.34 1.0 2.31 5.35) = 4.020% kept HA PRO 52 - HN THR 106 3.125% * 3.2226% (0.76 1.0 0.83 5.35) = 3.223% kept HA VAL 73 - HN LYS+ 81 3.125% * 2.0560% (0.26 1.0 1.53 1.29) = 2.056% kept HA PRO 52 - HN LYS+ 81 3.125% * 1.6525% (0.34 1.0 0.94 1.80) = 1.653% kept HD3 PRO 52 - HN LYS+ 81 3.125% * 1.3263% (0.15 1.0 1.68 1.80) = 1.326% kept HA GLU- 75 - HN LYS+ 81 3.125% * 0.3146% (0.19 1.0 0.33 0.02) = 0.315% HA GLU- 75 - HN THR 106 3.125% * 0.3007% (0.41 1.0 0.14 0.02) = 0.301% HA GLU- 56 - HN LYS+ 81 3.125% * 0.1198% (0.11 1.0 0.22 0.02) = 0.120% HA ALA 91 - HN THR 106 3.125% * 0.0800% (0.78 1.0 0.02 0.02) = 0.080% HA SER 85 - HN THR 106 3.125% * 0.0777% (0.76 1.0 0.02 0.02) = 0.078% HD3 PRO 59 - HN THR 106 3.125% * 0.0777% (0.76 1.0 0.02 0.02) = 0.078% HA VAL 65 - HN THR 106 3.125% * 0.0724% (0.71 1.0 0.02 0.02) = 0.072% HA LEU 90 - HN THR 106 3.125% * 0.0694% (0.68 1.0 0.02 0.02) = 0.069% HA ARG+ 84 - HN THR 106 3.125% * 0.0694% (0.68 1.0 0.02 0.02) = 0.069% HA THR 106 - HN LYS+ 81 3.125% * 0.0371% (0.36 1.0 0.02 0.02) = 0.037% HA ALA 91 - HN LYS+ 81 3.125% * 0.0362% (0.35 1.0 0.02 0.02) = 0.036% HA SER 85 - HN LYS+ 81 3.125% * 0.0351% (0.34 1.0 0.02 0.02) = 0.035% HD3 PRO 59 - HN LYS+ 81 3.125% * 0.0351% (0.34 1.0 0.02 0.02) = 0.035% HA VAL 65 - HN LYS+ 81 3.125% * 0.0327% (0.32 1.0 0.02 0.02) = 0.033% HA LEU 90 - HN LYS+ 81 3.125% * 0.0314% (0.31 1.0 0.02 0.02) = 0.031% HA ARG+ 84 - HN LYS+ 81 3.125% * 0.0314% (0.31 1.0 0.02 0.02) = 0.031% HA PRO 104 - HN THR 106 3.125% * 0.0296% (0.29 1.0 0.02 0.02) = 0.030% HA GLU- 18 - HN THR 106 3.125% * 0.0296% (0.29 1.0 0.02 0.02) = 0.030% HA GLU- 56 - HN THR 106 3.125% * 0.0241% (0.24 1.0 0.02 0.02) = 0.024% HA2 GLY 114 - HN THR 106 3.125% * 0.0171% (0.17 1.0 0.02 0.02) = 0.017% HA PRO 104 - HN LYS+ 81 3.125% * 0.0134% (0.13 1.0 0.02 0.02) = 0.013% HA GLU- 18 - HN LYS+ 81 3.125% * 0.0134% (0.13 1.0 0.02 0.02) = 0.013% HA ILE 29 - HN THR 106 3.125% * 0.0117% (0.11 1.0 0.02 0.02) = 0.012% HA2 GLY 114 - HN LYS+ 81 3.125% * 0.0078% (0.08 1.0 0.02 0.02) = 0.008% HA ILE 29 - HN LYS+ 81 3.125% * 0.0053% (0.05 1.0 0.02 0.02) = 0.005% Peak 704 (4.49, 8.26, 118.98 ppm): 26 chemical-shift based assignments, quality = 0.291, support = 1.29, residual support = 1.65: HA VAL 73 - HN THR 106 3.846% * 23.0220% (0.43 1.40 0.78) = 23.022% kept HD3 PRO 52 - HN THR 106 3.846% * 20.9747% (0.24 2.31 5.35) = 20.975% kept HA VAL 73 - HN LYS+ 81 3.846% * 11.3408% (0.19 1.53 1.29) = 11.341% kept HA ASN 76 - HN LYS+ 81 3.846% * 10.7273% (0.38 0.74 0.22) = 10.727% kept HA SER 77 - HN LYS+ 81 3.846% * 9.0478% (0.29 0.80 0.25) = 9.048% kept HD3 PRO 52 - HN LYS+ 81 3.846% * 6.9203% (0.11 1.68 1.80) = 6.920% kept HA CYS 123 - HN LYS+ 81 3.846% * 4.1730% (0.33 0.33 0.02) = 4.173% kept HA ALA 103 - HN LYS+ 81 3.846% * 3.4201% (0.19 0.47 0.85) = 3.420% kept HA ASN 76 - HN THR 106 3.846% * 2.5414% (0.83 0.08 0.02) = 2.541% kept HA LYS+ 55 - HN LYS+ 81 3.846% * 1.9842% (0.14 0.36 0.02) = 1.984% kept HA LYS+ 32 - HN LYS+ 81 3.846% * 1.6965% (0.17 0.26 0.02) = 1.697% kept HB THR 46 - HN LYS+ 81 3.846% * 0.9185% (0.14 0.17 0.02) = 0.919% HA CYS 123 - HN THR 106 3.846% * 0.5679% (0.74 0.02 0.02) = 0.568% HA SER 77 - HN THR 106 3.846% * 0.5004% (0.65 0.02 0.02) = 0.500% HA ALA 103 - HN THR 106 3.846% * 0.3187% (0.41 0.02 0.02) = 0.319% HA LYS+ 32 - HN THR 106 3.846% * 0.2935% (0.38 0.02 0.02) = 0.294% HA LYS+ 55 - HN THR 106 3.846% * 0.2457% (0.32 0.02 0.02) = 0.246% HA PRO 86 - HN THR 106 3.846% * 0.2457% (0.32 0.02 0.02) = 0.246% HB THR 46 - HN THR 106 3.846% * 0.2457% (0.32 0.02 0.02) = 0.246% HA ILE 100 - HN THR 106 3.846% * 0.2021% (0.26 0.02 0.02) = 0.202% HA ILE 101 - HN THR 106 3.846% * 0.1820% (0.24 0.02 0.02) = 0.182% HA PRO 86 - HN LYS+ 81 3.846% * 0.1111% (0.14 0.02 0.02) = 0.111% HA GLU- 50 - HN THR 106 3.846% * 0.1010% (0.13 0.02 0.02) = 0.101% HA ILE 100 - HN LYS+ 81 3.846% * 0.0914% (0.12 0.02 0.02) = 0.091% HA ILE 101 - HN LYS+ 81 3.846% * 0.0823% (0.11 0.02 0.02) = 0.082% HA GLU- 50 - HN LYS+ 81 3.846% * 0.0457% (0.06 0.02 0.02) = 0.046% Peak 705 (0.91, 8.26, 118.98 ppm): 36 chemical-shift based assignments, quality = 0.554, support = 2.17, residual support = 4.82: * QG2 VAL 105 - HN THR 106 2.778% * 34.6847% (0.76 3.29 8.21) = 34.685% kept QD1 LEU 67 - HN THR 106 2.778% * 11.9966% (0.82 1.06 0.34) = 11.997% kept QG1 VAL 80 - HN LYS+ 81 2.778% * 11.1505% (0.20 3.99 11.78) = 11.151% kept HG LEU 74 - HN THR 106 2.778% * 8.1764% (0.49 1.20 0.68) = 8.176% kept QG2 VAL 73 - HN THR 106 2.778% * 7.4589% (0.58 0.92 0.78) = 7.459% kept HG LEU 74 - HN LYS+ 81 2.778% * 5.6094% (0.22 1.82 0.87) = 5.609% kept QG1 VAL 105 - HN THR 106 2.778% * 4.9247% (0.15 2.39 8.21) = 4.925% kept HG13 ILE 68 - HN THR 106 2.778% * 3.9000% (0.84 0.33 0.02) = 3.900% kept QG2 VAL 73 - HN LYS+ 81 2.778% * 3.8971% (0.26 1.07 1.29) = 3.897% kept QG1 VAL 47 - HN LYS+ 81 2.778% * 2.0586% (0.35 0.42 0.02) = 2.059% kept QD1 LEU 67 - HN LYS+ 81 2.778% * 1.4611% (0.37 0.28 0.02) = 1.461% kept QG1 VAL 47 - HN THR 106 2.778% * 1.2439% (0.78 0.11 0.02) = 1.244% kept HG2 LYS+ 78 - HN THR 106 2.778% * 0.9233% (0.84 0.08 0.02) = 0.923% QD1 LEU 17 - HN LYS+ 81 2.778% * 0.3505% (0.08 0.33 0.02) = 0.351% QG2 VAL 47 - HN THR 106 2.778% * 0.3000% (0.19 0.11 0.02) = 0.300% QG2 VAL 87 - HN THR 106 2.778% * 0.2306% (0.83 0.02 0.02) = 0.231% QD1 LEU 17 - HN THR 106 2.778% * 0.1793% (0.17 0.08 0.02) = 0.179% HD3 LYS+ 120 - HN THR 106 2.778% * 0.1616% (0.58 0.02 0.02) = 0.162% QG2 VAL 99 - HN THR 106 2.778% * 0.1522% (0.55 0.02 0.02) = 0.152% QG1 VAL 80 - HN THR 106 2.778% * 0.1238% (0.45 0.02 0.02) = 0.124% HG2 LYS+ 78 - HN LYS+ 81 2.778% * 0.1054% (0.38 0.02 0.02) = 0.105% HG13 ILE 68 - HN LYS+ 81 2.778% * 0.1054% (0.38 0.02 0.02) = 0.105% QG2 VAL 87 - HN LYS+ 81 2.778% * 0.1043% (0.38 0.02 0.02) = 0.104% QD1 ILE 100 - HN THR 106 2.778% * 0.1036% (0.37 0.02 0.02) = 0.104% QG2 VAL 105 - HN LYS+ 81 2.778% * 0.0954% (0.34 0.02 0.02) = 0.095% QG1 VAL 122 - HN THR 106 2.778% * 0.0883% (0.32 0.02 0.02) = 0.088% HD3 LYS+ 120 - HN LYS+ 81 2.778% * 0.0731% (0.26 0.02 0.02) = 0.073% QG2 VAL 99 - HN LYS+ 81 2.778% * 0.0688% (0.25 0.02 0.02) = 0.069% QG2 VAL 125 - HN THR 106 2.778% * 0.0524% (0.19 0.02 0.02) = 0.052% QD1 ILE 100 - HN LYS+ 81 2.778% * 0.0468% (0.17 0.02 0.02) = 0.047% QG1 VAL 40 - HN THR 106 2.778% * 0.0466% (0.17 0.02 0.02) = 0.047% QG1 VAL 122 - HN LYS+ 81 2.778% * 0.0399% (0.14 0.02 0.02) = 0.040% QG2 VAL 125 - HN LYS+ 81 2.778% * 0.0237% (0.09 0.02 0.02) = 0.024% QG2 VAL 47 - HN LYS+ 81 2.778% * 0.0237% (0.09 0.02 0.02) = 0.024% QG1 VAL 40 - HN LYS+ 81 2.778% * 0.0210% (0.08 0.02 0.02) = 0.021% QG1 VAL 105 - HN LYS+ 81 2.778% * 0.0186% (0.07 0.02 0.02) = 0.019% Peak 706 (2.00, 8.26, 118.98 ppm): 26 chemical-shift based assignments, quality = 0.511, support = 2.27, residual support = 5.92: * HB VAL 105 - HN THR 106 3.846% * 57.7855% (0.71 2.87 8.21) = 57.785% kept HD3 PRO 52 - HN THR 106 3.846% * 19.6654% (0.30 2.31 5.35) = 19.665% kept HD3 PRO 52 - HN LYS+ 81 3.846% * 6.4883% (0.14 1.68 1.80) = 6.488% kept HG2 PRO 116 - HN THR 106 3.846% * 4.8956% (0.45 0.39 0.02) = 4.896% kept HG3 PRO 104 - HN THR 106 3.846% * 3.7828% (0.19 0.70 0.02) = 3.783% kept HB2 LYS+ 108 - HN LYS+ 81 3.846% * 1.9509% (0.26 0.26 0.02) = 1.951% kept HB3 GLU- 75 - HN LYS+ 81 3.846% * 0.8936% (0.10 0.33 0.02) = 0.894% HB3 GLU- 75 - HN THR 106 3.846% * 0.8540% (0.21 0.14 0.02) = 0.854% HG2 PRO 86 - HN THR 106 3.846% * 0.4456% (0.78 0.02 0.02) = 0.446% HB2 HIS+ 14 - HN THR 106 3.846% * 0.4187% (0.74 0.02 0.02) = 0.419% HG3 PRO 104 - HN LYS+ 81 3.846% * 0.3647% (0.09 0.15 0.02) = 0.365% HB2 LYS+ 108 - HN THR 106 3.846% * 0.3316% (0.58 0.02 0.02) = 0.332% HG2 GLU- 64 - HN THR 106 3.846% * 0.3316% (0.58 0.02 0.02) = 0.332% HB3 PRO 112 - HN THR 106 3.846% * 0.2350% (0.41 0.02 0.02) = 0.235% HG2 PRO 86 - HN LYS+ 81 3.846% * 0.2015% (0.35 0.02 0.02) = 0.201% HB2 PRO 112 - HN THR 106 3.846% * 0.1985% (0.35 0.02 0.02) = 0.198% HB2 HIS+ 14 - HN LYS+ 81 3.846% * 0.1893% (0.33 0.02 0.02) = 0.189% HB VAL 105 - HN LYS+ 81 3.846% * 0.1823% (0.32 0.02 0.02) = 0.182% HG2 GLU- 64 - HN LYS+ 81 3.846% * 0.1499% (0.26 0.02 0.02) = 0.150% HB2 LYS+ 44 - HN THR 106 3.846% * 0.1490% (0.26 0.02 0.02) = 0.149% HG2 PRO 116 - HN LYS+ 81 3.846% * 0.1148% (0.20 0.02 0.02) = 0.115% HB3 PRO 112 - HN LYS+ 81 3.846% * 0.1062% (0.19 0.02 0.02) = 0.106% HB2 PRO 112 - HN LYS+ 81 3.846% * 0.0897% (0.16 0.02 0.02) = 0.090% HB3 GLU- 45 - HN THR 106 3.846% * 0.0745% (0.13 0.02 0.02) = 0.074% HB2 LYS+ 44 - HN LYS+ 81 3.846% * 0.0674% (0.12 0.02 0.02) = 0.067% HB3 GLU- 45 - HN LYS+ 81 3.846% * 0.0337% (0.06 0.02 0.02) = 0.034% Peak 707 (1.67, 8.26, 118.98 ppm): 24 chemical-shift based assignments, quality = 0.439, support = 0.967, residual support = 1.49: HD3 LYS+ 66 - HN THR 106 4.167% * 27.3997% (0.68 0.58 0.02) = 27.400% kept HD3 PRO 52 - HN THR 106 4.167% * 24.8903% (0.16 2.31 5.35) = 24.890% kept HG2 LYS+ 66 - HN THR 106 4.167% * 14.7590% (0.78 0.27 0.02) = 14.759% kept HD3 LYS+ 55 - HN LYS+ 81 4.167% * 10.6606% (0.33 0.46 0.02) = 10.661% kept HD3 PRO 52 - HN LYS+ 81 4.167% * 8.2121% (0.07 1.68 1.80) = 8.212% kept HG2 LYS+ 66 - HN LYS+ 81 4.167% * 2.2009% (0.35 0.09 0.02) = 2.201% kept HD3 LYS+ 66 - HN LYS+ 81 4.167% * 1.9092% (0.31 0.09 0.02) = 1.909% kept HB3 GLU- 18 - HN THR 106 4.167% * 1.1715% (0.85 0.02 0.02) = 1.171% kept HB2 GLU- 18 - HN THR 106 4.167% * 1.1689% (0.85 0.02 0.02) = 1.169% kept HB3 MET 126 - HN THR 106 4.167% * 1.0814% (0.78 0.02 0.02) = 1.081% kept HB VAL 99 - HN THR 106 4.167% * 1.0162% (0.74 0.02 0.02) = 1.016% kept HD3 LYS+ 55 - HN THR 106 4.167% * 1.0162% (0.74 0.02 0.02) = 1.016% kept HG3 ARG+ 84 - HN THR 106 4.167% * 0.5702% (0.41 0.02 0.02) = 0.570% HB2 HIS+ 8 - HN THR 106 4.167% * 0.5702% (0.41 0.02 0.02) = 0.570% HB3 GLU- 18 - HN LYS+ 81 4.167% * 0.5297% (0.38 0.02 0.02) = 0.530% HB2 GLU- 18 - HN LYS+ 81 4.167% * 0.5285% (0.38 0.02 0.02) = 0.528% HB3 MET 126 - HN LYS+ 81 4.167% * 0.4889% (0.35 0.02 0.02) = 0.489% HB VAL 99 - HN LYS+ 81 4.167% * 0.4594% (0.33 0.02 0.02) = 0.459% HB3 MET 97 - HN THR 106 4.167% * 0.3257% (0.24 0.02 0.02) = 0.326% HB3 ARG+ 22 - HN THR 106 4.167% * 0.2608% (0.19 0.02 0.02) = 0.261% HG3 ARG+ 84 - HN LYS+ 81 4.167% * 0.2578% (0.19 0.02 0.02) = 0.258% HB2 HIS+ 8 - HN LYS+ 81 4.167% * 0.2578% (0.19 0.02 0.26) = 0.258% HB3 MET 97 - HN LYS+ 81 4.167% * 0.1473% (0.11 0.02 0.02) = 0.147% HB3 ARG+ 22 - HN LYS+ 81 4.167% * 0.1179% (0.09 0.02 0.02) = 0.118% Peak 708 (7.78, 7.79, 118.77 ppm): 3 diagonal assignments: * HN THR 46 - HN THR 46 (0.90) kept HE22 GLN 16 - HE22 GLN 16 (0.13) kept HE21 GLN 16 - HE21 GLN 16 (0.10) kept Peak 709 (7.31, 7.79, 118.77 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.29) kept Reference assignment not found: HN VAL 47 - HN THR 46 Peak 710 (4.51, 7.79, 118.77 ppm): 24 chemical-shift based assignments, quality = 0.85, support = 2.17, residual support = 14.5: * O HB THR 46 - HN THR 46 4.167% * 83.1476% (0.99 10.0 2.19 4.66) = 83.148% kept HD3 PRO 52 - HE21 GLN 16 4.167% * 2.4418% (0.08 1.0 7.09 258.54) = 2.442% kept HA LYS+ 55 - HE22 GLN 16 4.167% * 2.3070% (0.37 1.0 1.50 2.71) = 2.307% kept HD3 PRO 52 - HN THR 46 4.167% * 2.2564% (0.26 1.0 2.03 1.11) = 2.256% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 1.6278% (0.10 1.0 3.97 258.54) = 1.628% kept HA LYS+ 55 - HE21 GLN 16 4.167% * 1.3493% (0.31 1.0 1.05 2.71) = 1.349% kept HB THR 46 - HE22 GLN 16 4.167% * 1.2263% (0.37 1.0 0.80 0.13) = 1.226% kept HA LYS+ 78 - HE21 GLN 16 4.167% * 0.9743% (0.14 1.0 1.67 0.37) = 0.974% HB THR 46 - HE21 GLN 16 4.167% * 0.8370% (0.31 1.0 0.65 0.13) = 0.837% HA VAL 73 - HE22 GLN 16 4.167% * 0.7013% (0.14 1.0 1.21 1.72) = 0.701% HA VAL 73 - HE21 GLN 16 4.167% * 0.6103% (0.12 1.0 1.26 1.72) = 0.610% HA SER 77 - HE21 GLN 16 4.167% * 0.5846% (0.22 1.0 0.62 1.26) = 0.585% HA SER 77 - HE22 GLN 16 4.167% * 0.5000% (0.27 1.0 0.45 1.26) = 0.500% HA LYS+ 78 - HE22 GLN 16 4.167% * 0.3643% (0.17 1.0 0.53 0.37) = 0.364% HA ASN 76 - HE22 GLN 16 4.167% * 0.3243% (0.15 1.0 0.51 0.02) = 0.324% HA ASN 76 - HE21 GLN 16 4.167% * 0.2526% (0.13 1.0 0.47 0.02) = 0.253% HA CYS 123 - HE22 GLN 16 4.167% * 0.1808% (0.22 1.0 0.19 0.02) = 0.181% HA LYS+ 55 - HN THR 46 4.167% * 0.0831% (0.99 1.0 0.02 0.02) = 0.083% HA SER 77 - HN THR 46 4.167% * 0.0609% (0.73 1.0 0.02 0.02) = 0.061% HA CYS 123 - HN THR 46 4.167% * 0.0509% (0.61 1.0 0.02 0.02) = 0.051% HA LYS+ 78 - HN THR 46 4.167% * 0.0376% (0.45 1.0 0.02 0.02) = 0.038% HA ASN 76 - HN THR 46 4.167% * 0.0345% (0.41 1.0 0.02 0.02) = 0.034% HA VAL 73 - HN THR 46 4.167% * 0.0314% (0.37 1.0 0.02 0.02) = 0.031% HA CYS 123 - HE21 GLN 16 4.167% * 0.0158% (0.19 1.0 0.02 0.02) = 0.016% Peak 711 (8.21, 7.79, 118.77 ppm): 39 chemical-shift based assignments, quality = 0.617, support = 2.73, residual support = 5.53: * T HN GLU- 45 - HN THR 46 2.564% * 49.4441% (0.99 10.00 3.13 3.42) = 49.444% kept T HN GLU- 45 - HE22 GLN 16 2.564% * 18.2380% (0.37 10.00 2.70 9.09) = 18.238% kept T HN GLU- 45 - HE21 GLN 16 2.564% * 15.3105% (0.31 10.00 2.26 9.09) = 15.310% kept T HN SER 49 - HE21 GLN 16 2.564% * 4.7677% (0.10 10.00 3.06 4.29) = 4.768% kept T HN LYS+ 81 - HE21 GLN 16 2.564% * 2.0906% (0.04 10.00 2.02 1.17) = 2.091% kept HN ALA 33 - HE22 GLN 16 2.564% * 1.9938% (0.22 1.00 3.57 14.39) = 1.994% kept HN ALA 33 - HE21 GLN 16 2.564% * 1.8056% (0.19 1.00 3.85 14.39) = 1.806% kept T HN MET 118 - HE22 GLN 16 2.564% * 1.0744% (0.06 10.00 0.76 0.71) = 1.074% kept T HN MET 118 - HE21 GLN 16 2.564% * 1.0409% (0.05 10.00 0.87 0.71) = 1.041% kept HN LYS+ 117 - HE21 GLN 16 2.564% * 0.7753% (0.26 1.00 1.20 0.10) = 0.775% HN SER 49 - HE22 GLN 16 2.564% * 0.7648% (0.11 1.00 2.69 4.29) = 0.765% HN LYS+ 117 - HE22 GLN 16 2.564% * 0.3810% (0.31 1.00 0.50 0.10) = 0.381% HN ASN 119 - HE22 GLN 16 2.564% * 0.3341% (0.17 1.00 0.81 0.21) = 0.334% HN ASN 119 - HE21 GLN 16 2.564% * 0.3309% (0.14 1.00 0.96 0.21) = 0.331% HN LYS+ 81 - HE22 GLN 16 2.564% * 0.3089% (0.05 1.00 2.48 1.17) = 0.309% HN GLY 58 - HE22 GLN 16 2.564% * 0.2838% (0.07 1.00 1.56 1.21) = 0.284% HN LEU 67 - HE21 GLN 16 2.564% * 0.2032% (0.04 1.00 1.94 15.05) = 0.203% HN GLY 58 - HE21 GLN 16 2.564% * 0.1432% (0.06 1.00 0.94 1.21) = 0.143% HN ALA 11 - HE22 GLN 16 2.564% * 0.1430% (0.36 1.00 0.16 0.02) = 0.143% HN LYS+ 120 - HE22 GLN 16 2.564% * 0.1012% (0.06 1.00 0.71 0.15) = 0.101% HN ALA 11 - HE21 GLN 16 2.564% * 0.0736% (0.30 1.00 0.10 0.02) = 0.074% HN VAL 94 - HE22 GLN 16 2.564% * 0.0628% (0.31 1.00 0.08 0.02) = 0.063% HN ALA 11 - HN THR 46 2.564% * 0.0481% (0.96 1.00 0.02 0.02) = 0.048% HN VAL 105 - HN THR 46 2.564% * 0.0433% (0.87 1.00 0.02 0.02) = 0.043% HN VAL 94 - HN THR 46 2.564% * 0.0417% (0.83 1.00 0.02 0.02) = 0.042% HN LYS+ 117 - HN THR 46 2.564% * 0.0417% (0.83 1.00 0.02 0.02) = 0.042% HN ALA 33 - HN THR 46 2.564% * 0.0303% (0.61 1.00 0.02 0.02) = 0.030% HN ASN 119 - HN THR 46 2.564% * 0.0224% (0.45 1.00 0.02 0.02) = 0.022% HN VAL 105 - HE22 GLN 16 2.564% * 0.0160% (0.32 1.00 0.02 0.02) = 0.016% HN SER 49 - HN THR 46 2.564% * 0.0154% (0.31 1.00 0.02 0.02) = 0.015% HN VAL 105 - HE21 GLN 16 2.564% * 0.0134% (0.27 1.00 0.02 0.02) = 0.013% HN VAL 94 - HE21 GLN 16 2.564% * 0.0129% (0.26 1.00 0.02 0.02) = 0.013% HN GLY 58 - HN THR 46 2.564% * 0.0099% (0.20 1.00 0.02 0.02) = 0.010% HN LYS+ 120 - HN THR 46 2.564% * 0.0077% (0.15 1.00 0.02 0.02) = 0.008% HN MET 118 - HN THR 46 2.564% * 0.0077% (0.15 1.00 0.02 0.02) = 0.008% HN LYS+ 81 - HN THR 46 2.564% * 0.0068% (0.14 1.00 0.02 0.02) = 0.007% HN LEU 67 - HN THR 46 2.564% * 0.0068% (0.14 1.00 0.02 0.02) = 0.007% HN LEU 67 - HE22 GLN 16 2.564% * 0.0025% (0.05 1.00 0.02 15.05) = 0.002% HN LYS+ 120 - HE21 GLN 16 2.564% * 0.0024% (0.05 1.00 0.02 0.15) = 0.002% Peak 712 (4.10, 7.79, 118.77 ppm): 24 chemical-shift based assignments, quality = 0.53, support = 2.16, residual support = 32.4: O HA THR 46 - HN THR 46 4.167% * 64.1125% (0.65 10.0 1.72 4.66) = 64.112% kept HD3 PRO 52 - HE21 GLN 16 4.167% * 6.7115% (0.16 1.0 7.09 258.54) = 6.711% kept HD3 PRO 52 - HN THR 46 4.167% * 6.2017% (0.53 1.0 2.03 1.11) = 6.202% kept HA LYS+ 44 - HN THR 46 4.167% * 4.8593% (0.68 1.0 1.23 0.02) = 4.859% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 4.4740% (0.20 1.0 3.97 258.54) = 4.474% kept HA LYS+ 44 - HE22 GLN 16 4.167% * 4.1512% (0.25 1.0 2.85 6.79) = 4.151% kept HA ALA 70 - HE22 GLN 16 4.167% * 3.3611% (0.36 1.0 1.61 0.99) = 3.361% kept HA LYS+ 44 - HE21 GLN 16 4.167% * 2.0333% (0.21 1.0 1.67 6.79) = 2.033% kept HA THR 46 - HE22 GLN 16 4.167% * 1.1001% (0.24 1.0 0.80 0.13) = 1.100% kept HA ARG+ 53 - HE21 GLN 16 4.167% * 0.9286% (0.10 1.0 1.69 0.15) = 0.929% HA ARG+ 53 - HE22 GLN 16 4.167% * 0.7889% (0.11 1.0 1.20 0.15) = 0.789% HA VAL 105 - HE21 GLN 16 4.167% * 0.4182% (0.28 1.0 0.26 0.02) = 0.418% HA LYS+ 63 - HE22 GLN 16 4.167% * 0.3803% (0.13 1.0 0.52 0.02) = 0.380% HA ALA 70 - HN THR 46 4.167% * 0.1130% (0.98 1.0 0.02 0.02) = 0.113% HA VAL 105 - HN THR 46 4.167% * 0.1034% (0.90 1.0 0.02 0.02) = 0.103% HB THR 106 - HN THR 46 4.167% * 0.0474% (0.41 1.0 0.02 0.02) = 0.047% HA LYS+ 63 - HN THR 46 4.167% * 0.0393% (0.34 1.0 0.02 0.02) = 0.039% HA VAL 105 - HE22 GLN 16 4.167% * 0.0381% (0.33 1.0 0.02 0.02) = 0.038% HA ARG+ 53 - HN THR 46 4.167% * 0.0356% (0.31 1.0 0.02 0.02) = 0.036% HA ALA 70 - HE21 GLN 16 4.167% * 0.0350% (0.30 1.0 0.02 0.99) = 0.035% HA THR 46 - HE21 GLN 16 4.167% * 0.0231% (0.20 1.0 0.02 0.13) = 0.023% HB THR 106 - HE22 GLN 16 4.167% * 0.0175% (0.15 1.0 0.02 0.02) = 0.017% HB THR 106 - HE21 GLN 16 4.167% * 0.0147% (0.13 1.0 0.02 0.02) = 0.015% HA LYS+ 63 - HE21 GLN 16 4.167% * 0.0122% (0.11 1.0 0.02 0.02) = 0.012% Peak 713 (2.07, 7.79, 118.77 ppm): 39 chemical-shift based assignments, quality = 0.287, support = 2.47, residual support = 60.0: HD3 PRO 52 - HE21 GLN 16 2.564% * 13.6788% (0.12 7.09 258.54) = 13.679% kept HD3 PRO 52 - HN THR 46 2.564% * 12.6398% (0.40 2.03 1.11) = 12.640% kept * HB2 GLU- 45 - HN THR 46 2.564% * 10.6604% (0.28 2.46 3.42) = 10.660% kept HG3 ARG+ 53 - HE21 GLN 16 2.564% * 9.7429% (0.29 2.13 0.15) = 9.743% kept HD3 PRO 52 - HE22 GLN 16 2.564% * 9.1186% (0.15 3.97 258.54) = 9.119% kept HG3 ARG+ 53 - HN THR 46 2.564% * 7.1885% (0.94 0.49 0.02) = 7.189% kept HB3 GLU- 75 - HE22 GLN 16 2.564% * 6.4207% (0.34 1.21 0.02) = 6.421% kept HG3 ARG+ 53 - HE22 GLN 16 2.564% * 5.6762% (0.35 1.04 0.15) = 5.676% kept HB2 LEU 43 - HE22 GLN 16 2.564% * 4.8810% (0.19 1.61 2.65) = 4.881% kept HB3 GLU- 75 - HE21 GLN 16 2.564% * 3.8209% (0.29 0.86 0.02) = 3.821% kept HB2 LEU 43 - HE21 GLN 16 2.564% * 2.9550% (0.16 1.16 2.65) = 2.955% kept HB2 LYS+ 110 - HE22 GLN 16 2.564% * 2.3817% (0.21 0.73 0.10) = 2.382% kept HB2 GLU- 45 - HE22 GLN 16 2.564% * 2.3460% (0.10 1.47 9.09) = 2.346% kept HD3 LYS+ 110 - HE22 GLN 16 2.564% * 1.8387% (0.24 0.49 0.10) = 1.839% kept HA1 GLY 58 - HE21 GLN 16 2.564% * 1.3316% (0.05 1.76 1.21) = 1.332% kept HB2 GLU- 45 - HE21 GLN 16 2.564% * 1.2745% (0.09 0.95 9.09) = 1.274% kept HA1 GLY 58 - HE22 GLN 16 2.564% * 0.8569% (0.06 0.95 1.21) = 0.857% HB VAL 87 - HE21 GLN 16 2.564% * 0.6090% (0.07 0.57 0.02) = 0.609% HB3 LYS+ 120 - HE22 GLN 16 2.564% * 0.4763% (0.36 0.09 0.15) = 0.476% HB3 LYS+ 120 - HN THR 46 2.564% * 0.3008% (0.96 0.02 0.02) = 0.301% HB3 GLU- 75 - HN THR 46 2.564% * 0.2877% (0.92 0.02 0.02) = 0.288% HD3 LYS+ 110 - HN THR 46 2.564% * 0.2016% (0.65 0.02 0.02) = 0.202% HB2 LYS+ 110 - HN THR 46 2.564% * 0.1764% (0.57 0.02 0.02) = 0.176% HB2 LEU 43 - HN THR 46 2.564% * 0.1640% (0.53 0.02 0.02) = 0.164% HB VAL 87 - HE22 GLN 16 2.564% * 0.1552% (0.08 0.12 0.02) = 0.155% HB VAL 125 - HN THR 46 2.564% * 0.1517% (0.49 0.02 0.02) = 0.152% HB3 LYS+ 120 - HE21 GLN 16 2.564% * 0.0931% (0.30 0.02 0.15) = 0.093% HB3 GLU- 10 - HN THR 46 2.564% * 0.0777% (0.25 0.02 0.02) = 0.078% HB VAL 87 - HN THR 46 2.564% * 0.0694% (0.22 0.02 0.02) = 0.069% HD3 LYS+ 110 - HE21 GLN 16 2.564% * 0.0624% (0.20 0.02 0.10) = 0.062% HB VAL 65 - HN THR 46 2.564% * 0.0617% (0.20 0.02 0.02) = 0.062% HB VAL 125 - HE22 GLN 16 2.564% * 0.0560% (0.18 0.02 0.02) = 0.056% HB2 LYS+ 110 - HE21 GLN 16 2.564% * 0.0546% (0.18 0.02 0.10) = 0.055% HA1 GLY 58 - HN THR 46 2.564% * 0.0488% (0.16 0.02 0.02) = 0.049% HB VAL 125 - HE21 GLN 16 2.564% * 0.0470% (0.15 0.02 0.02) = 0.047% HB3 GLU- 10 - HE22 GLN 16 2.564% * 0.0287% (0.09 0.02 0.02) = 0.029% HB3 GLU- 10 - HE21 GLN 16 2.564% * 0.0241% (0.08 0.02 0.02) = 0.024% HB VAL 65 - HE22 GLN 16 2.564% * 0.0227% (0.07 0.02 0.02) = 0.023% HB VAL 65 - HE21 GLN 16 2.564% * 0.0191% (0.06 0.02 0.02) = 0.019% Peak 714 (2.22, 7.79, 118.77 ppm): 42 chemical-shift based assignments, quality = 0.341, support = 2.47, residual support = 98.7: HD3 PRO 52 - HE21 GLN 16 2.381% * 16.0234% (0.16 7.09 258.54) = 16.023% kept HD3 PRO 52 - HN THR 46 2.381% * 14.8062% (0.50 2.03 1.11) = 14.806% kept HB3 PRO 52 - HN THR 46 2.381% * 13.5841% (0.87 1.08 1.11) = 13.584% kept HD3 PRO 52 - HE22 GLN 16 2.381% * 10.6815% (0.19 3.97 258.54) = 10.682% kept HB2 GLU- 50 - HE21 GLN 16 2.381% * 7.5959% (0.31 1.69 1.55) = 7.596% kept HB3 PRO 52 - HE21 GLN 16 2.381% * 7.4060% (0.27 1.90 258.54) = 7.406% kept HB3 PRO 52 - HE22 GLN 16 2.381% * 3.8554% (0.32 0.83 258.54) = 3.855% kept HG3 GLU- 75 - HE22 GLN 16 2.381% * 3.3493% (0.24 0.97 0.02) = 3.349% kept HA1 GLY 58 - HE21 GLN 16 2.381% * 2.8581% (0.11 1.76 1.21) = 2.858% kept HG3 GLU- 54 - HE22 GLN 16 2.381% * 2.2054% (0.22 0.68 1.19) = 2.205% kept HG3 GLU- 107 - HE22 GLN 16 2.381% * 1.9463% (0.37 0.36 0.25) = 1.946% kept HA1 GLY 58 - HE22 GLN 16 2.381% * 1.8393% (0.13 0.95 1.21) = 1.839% kept HG3 GLU- 75 - HE21 GLN 16 2.381% * 1.7695% (0.20 0.61 0.02) = 1.770% kept HG3 GLU- 109 - HE22 GLN 16 2.381% * 1.7001% (0.36 0.33 0.02) = 1.700% kept HG3 MET 118 - HE21 GLN 16 2.381% * 1.6819% (0.29 0.40 0.71) = 1.682% kept HG3 GLU- 54 - HE21 GLN 16 2.381% * 1.5112% (0.19 0.55 1.19) = 1.511% kept HG2 GLU- 56 - HE22 GLN 16 2.381% * 1.3993% (0.13 0.77 0.53) = 1.399% kept HG3 MET 118 - HE22 GLN 16 2.381% * 1.2177% (0.35 0.24 0.71) = 1.218% kept HG3 GLU- 54 - HN THR 46 2.381% * 0.6721% (0.61 0.08 0.02) = 0.672% HB2 LYS+ 113 - HE22 GLN 16 2.381% * 0.6126% (0.17 0.26 0.02) = 0.613% HG2 GLU- 56 - HE21 GLN 16 2.381% * 0.3913% (0.11 0.26 0.53) = 0.391% HG3 GLU- 107 - HN THR 46 2.381% * 0.2904% (1.00 0.02 0.02) = 0.290% HB2 GLU- 50 - HN THR 46 2.381% * 0.2897% (1.00 0.02 0.02) = 0.290% HG3 GLU- 109 - HN THR 46 2.381% * 0.2803% (0.96 0.02 0.02) = 0.280% HG3 MET 118 - HN THR 46 2.381% * 0.2747% (0.94 0.02 0.02) = 0.275% HG3 MET 126 - HN THR 46 2.381% * 0.2681% (0.92 0.02 0.02) = 0.268% HG3 GLU- 75 - HN THR 46 2.381% * 0.1879% (0.65 0.02 0.02) = 0.188% HG3 GLU- 10 - HE21 GLN 16 2.381% * 0.1780% (0.12 0.11 0.02) = 0.178% HB2 LYS+ 113 - HN THR 46 2.381% * 0.1302% (0.45 0.02 0.02) = 0.130% HG3 GLU- 10 - HN THR 46 2.381% * 0.1090% (0.37 0.02 0.02) = 0.109% HB2 GLU- 50 - HE22 GLN 16 2.381% * 0.1069% (0.37 0.02 1.55) = 0.107% HA1 GLY 58 - HN THR 46 2.381% * 0.1047% (0.36 0.02 0.02) = 0.105% HG2 GLU- 56 - HN THR 46 2.381% * 0.0991% (0.34 0.02 0.02) = 0.099% HG3 MET 126 - HE22 GLN 16 2.381% * 0.0989% (0.34 0.02 0.02) = 0.099% HG3 GLU- 107 - HE21 GLN 16 2.381% * 0.0899% (0.31 0.02 0.25) = 0.090% HG3 GLU- 109 - HE21 GLN 16 2.381% * 0.0868% (0.30 0.02 0.02) = 0.087% HG3 MET 126 - HE21 GLN 16 2.381% * 0.0830% (0.29 0.02 0.02) = 0.083% HG2 MET 126 - HN THR 46 2.381% * 0.0807% (0.28 0.02 0.02) = 0.081% HB2 LYS+ 113 - HE21 GLN 16 2.381% * 0.0403% (0.14 0.02 0.02) = 0.040% HG3 GLU- 10 - HE22 GLN 16 2.381% * 0.0402% (0.14 0.02 0.02) = 0.040% HG2 MET 126 - HE22 GLN 16 2.381% * 0.0298% (0.10 0.02 0.02) = 0.030% HG2 MET 126 - HE21 GLN 16 2.381% * 0.0250% (0.09 0.02 0.02) = 0.025% Peak 715 (1.31, 7.79, 118.77 ppm): 18 chemical-shift based assignments, quality = 0.569, support = 1.83, residual support = 4.95: * QG2 THR 46 - HN THR 46 5.556% * 31.7667% (0.92 2.45 4.66) = 31.767% kept QB ALA 103 - HN THR 46 5.556% * 14.3765% (0.83 1.22 2.58) = 14.377% kept HG LEU 74 - HE22 GLN 16 5.556% * 10.9241% (0.26 3.03 12.10) = 10.924% kept HG LEU 74 - HE21 GLN 16 5.556% * 7.1129% (0.22 2.35 12.10) = 7.113% kept HB2 LYS+ 55 - HE22 GLN 16 5.556% * 6.3232% (0.27 1.68 2.71) = 6.323% kept HG LEU 74 - HN THR 46 5.556% * 5.9068% (0.69 0.60 0.02) = 5.907% kept QB ALA 103 - HE22 GLN 16 5.556% * 4.3798% (0.31 1.01 0.36) = 4.380% kept QG2 THR 46 - HE22 GLN 16 5.556% * 3.8298% (0.34 0.80 0.13) = 3.830% kept HB2 LYS+ 55 - HE21 GLN 16 5.556% * 3.0737% (0.22 0.97 2.71) = 3.074% kept HB3 LEU 74 - HE22 GLN 16 5.556% * 3.0652% (0.14 1.57 12.10) = 3.065% kept QG2 THR 46 - HE21 GLN 16 5.556% * 2.6139% (0.29 0.65 0.13) = 2.614% kept QB ALA 103 - HE21 GLN 16 5.556% * 2.2662% (0.26 0.62 0.36) = 2.266% kept HB3 LEU 74 - HE21 GLN 16 5.556% * 1.9731% (0.12 1.21 12.10) = 1.973% kept HB2 LYS+ 81 - HE21 GLN 16 5.556% * 1.9593% (0.10 1.46 1.17) = 1.959% kept HB2 LYS+ 55 - HN THR 46 5.556% * 0.2043% (0.73 0.02 0.02) = 0.204% HB3 LEU 74 - HN THR 46 5.556% * 0.1056% (0.37 0.02 0.02) = 0.106% HB2 LYS+ 81 - HN THR 46 5.556% * 0.0868% (0.31 0.02 0.02) = 0.087% HB2 LYS+ 81 - HE22 GLN 16 5.556% * 0.0320% (0.11 0.02 1.17) = 0.032% Peak 716 (3.81, 7.79, 118.77 ppm): 27 chemical-shift based assignments, quality = 0.764, support = 2.15, residual support = 34.3: * O HA GLU- 45 - HN THR 46 3.704% * 65.0139% (1.00 10.0 1.51 3.42) = 65.014% kept HD3 PRO 52 - HE21 GLN 16 3.704% * 7.0222% (0.23 1.0 7.09 258.54) = 7.022% kept HD3 PRO 52 - HN THR 46 3.704% * 6.4888% (0.74 1.0 2.03 1.11) = 6.489% kept HD3 PRO 52 - HE22 GLN 16 3.704% * 4.6812% (0.27 1.0 3.97 258.54) = 4.681% kept HA ILE 48 - HE21 GLN 16 3.704% * 3.9703% (0.21 1.0 4.41 20.19) = 3.970% kept HA ILE 48 - HE22 GLN 16 3.704% * 2.4009% (0.25 1.0 2.24 20.19) = 2.401% kept HA GLU- 45 - HE22 GLN 16 3.704% * 2.3392% (0.37 1.0 1.47 9.09) = 2.339% kept HA LYS+ 44 - HN THR 46 3.704% * 2.1060% (0.40 1.0 1.23 0.02) = 2.106% kept HA LYS+ 44 - HE22 GLN 16 3.704% * 1.7991% (0.15 1.0 2.85 6.79) = 1.799% kept HA GLU- 45 - HE21 GLN 16 3.704% * 1.2708% (0.31 1.0 0.95 9.09) = 1.271% kept HA LYS+ 44 - HE21 GLN 16 3.704% * 0.8812% (0.12 1.0 1.67 6.79) = 0.881% HB3 SER 41 - HE22 GLN 16 3.704% * 0.8522% (0.37 1.0 0.54 0.29) = 0.852% HA VAL 13 - HE22 GLN 16 3.704% * 0.4751% (0.15 1.0 0.73 0.02) = 0.475% HA VAL 13 - HE21 GLN 16 3.704% * 0.1658% (0.13 1.0 0.30 0.02) = 0.166% HB3 SER 41 - HN THR 46 3.704% * 0.0862% (1.00 1.0 0.02 0.02) = 0.086% HD3 PRO 112 - HN THR 46 3.704% * 0.0798% (0.92 1.0 0.02 0.02) = 0.080% HD3 PRO 116 - HN THR 46 3.704% * 0.0660% (0.76 1.0 0.02 0.02) = 0.066% HA ILE 48 - HN THR 46 3.704% * 0.0581% (0.67 1.0 0.02 0.02) = 0.058% HA2 GLY 92 - HN THR 46 3.704% * 0.0489% (0.57 1.0 0.02 0.02) = 0.049% HA VAL 13 - HN THR 46 3.704% * 0.0355% (0.41 1.0 0.02 0.02) = 0.036% HD3 PRO 112 - HE22 GLN 16 3.704% * 0.0294% (0.34 1.0 0.02 0.02) = 0.029% HB3 SER 41 - HE21 GLN 16 3.704% * 0.0267% (0.31 1.0 0.02 0.29) = 0.027% HD3 PRO 112 - HE21 GLN 16 3.704% * 0.0247% (0.29 1.0 0.02 0.02) = 0.025% HD3 PRO 116 - HE22 GLN 16 3.704% * 0.0244% (0.28 1.0 0.02 0.02) = 0.024% HD3 PRO 116 - HE21 GLN 16 3.704% * 0.0204% (0.24 1.0 0.02 0.02) = 0.020% HA2 GLY 92 - HE22 GLN 16 3.704% * 0.0180% (0.21 1.0 0.02 0.02) = 0.018% HA2 GLY 92 - HE21 GLN 16 3.704% * 0.0151% (0.18 1.0 0.02 0.02) = 0.015% Peak 717 (3.68, 8.24, 118.99 ppm): 12 chemical-shift based assignments, quality = 0.816, support = 2.48, residual support = 5.76: * O HA LYS+ 81 - HN LYS+ 81 8.333% * 76.0478% (0.83 10.0 2.80 6.58) = 76.048% kept HD3 PRO 52 - HN THR 106 8.333% * 7.9192% (0.75 1.0 2.31 5.35) = 7.919% kept HD3 PRO 52 - HN LYS+ 81 8.333% * 5.2943% (0.69 1.0 1.68 1.80) = 5.294% kept HD2 PRO 52 - HN LYS+ 81 8.333% * 3.3831% (0.79 1.0 0.94 1.80) = 3.383% kept HD2 PRO 52 - HN THR 106 8.333% * 3.2559% (0.86 1.0 0.83 5.35) = 3.256% kept HA ILE 48 - HN LYS+ 81 8.333% * 2.3125% (0.83 1.0 0.61 0.02) = 2.312% kept HA ILE 48 - HN THR 106 8.333% * 1.5017% (0.91 1.0 0.36 0.02) = 1.502% kept HA LYS+ 81 - HN THR 106 8.333% * 0.0830% (0.91 1.0 0.02 0.02) = 0.083% HA SER 27 - HN THR 106 8.333% * 0.0801% (0.88 1.0 0.02 0.02) = 0.080% HA SER 27 - HN LYS+ 81 8.333% * 0.0734% (0.80 1.0 0.02 0.02) = 0.073% HB2 HIS+ 4 - HN THR 106 8.333% * 0.0256% (0.28 1.0 0.02 0.02) = 0.026% HB2 HIS+ 4 - HN LYS+ 81 8.333% * 0.0235% (0.26 1.0 0.02 0.02) = 0.023% Peak 718 (1.64, 8.24, 118.99 ppm): 28 chemical-shift based assignments, quality = 0.279, support = 1.02, residual support = 1.28: HB2 LEU 67 - HN THR 106 3.571% * 19.1325% (0.48 0.78 0.34) = 19.132% kept HD3 PRO 52 - HN THR 106 3.571% * 18.3823% (0.16 2.31 5.35) = 18.382% kept HD2 LYS+ 120 - HN LYS+ 81 3.571% * 15.3145% (0.54 0.56 0.02) = 15.315% kept HD3 PRO 52 - HN LYS+ 81 3.571% * 12.2892% (0.14 1.68 1.80) = 12.289% kept HG3 LYS+ 78 - HN LYS+ 81 3.571% * 9.8662% (0.21 0.93 0.02) = 9.866% kept HD3 LYS+ 66 - HN THR 106 3.571% * 9.2714% (0.31 0.58 0.02) = 9.271% kept HG2 LYS+ 66 - HN THR 106 3.571% * 2.8274% (0.20 0.27 0.02) = 2.827% kept HD3 LYS+ 66 - HN LYS+ 81 3.571% * 1.3090% (0.28 0.09 0.02) = 1.309% kept HG3 LYS+ 78 - HN THR 106 3.571% * 0.9188% (0.23 0.08 0.02) = 0.919% HB3 ARG+ 22 - HN THR 106 3.571% * 0.8590% (0.84 0.02 0.02) = 0.859% HG2 LYS+ 66 - HN LYS+ 81 3.571% * 0.8544% (0.19 0.09 0.02) = 0.854% HB3 MET 97 - HN THR 106 3.571% * 0.8072% (0.79 0.02 0.02) = 0.807% HB3 ARG+ 22 - HN LYS+ 81 3.571% * 0.7870% (0.77 0.02 0.02) = 0.787% HB3 MET 97 - HN LYS+ 81 3.571% * 0.7395% (0.72 0.02 0.02) = 0.739% HD2 LYS+ 120 - HN THR 106 3.571% * 0.6020% (0.59 0.02 0.02) = 0.602% HG3 ARG+ 84 - HN THR 106 3.571% * 0.6020% (0.59 0.02 0.02) = 0.602% HB2 HIS+ 8 - HN THR 106 3.571% * 0.6020% (0.59 0.02 0.02) = 0.602% HG LEU 23 - HN THR 106 3.571% * 0.5644% (0.55 0.02 0.02) = 0.564% HB2 HIS+ 8 - HN LYS+ 81 3.571% * 0.5515% (0.54 0.02 0.26) = 0.551% HG3 ARG+ 84 - HN LYS+ 81 3.571% * 0.5515% (0.54 0.02 0.02) = 0.551% HG LEU 23 - HN LYS+ 81 3.571% * 0.5171% (0.50 0.02 0.02) = 0.517% HG12 ILE 101 - HN THR 106 3.571% * 0.4896% (0.48 0.02 0.02) = 0.490% HB ILE 100 - HN THR 106 3.571% * 0.4529% (0.44 0.02 0.02) = 0.453% HB2 LEU 67 - HN LYS+ 81 3.571% * 0.4485% (0.44 0.02 0.02) = 0.449% HG12 ILE 101 - HN LYS+ 81 3.571% * 0.4485% (0.44 0.02 0.02) = 0.449% HB ILE 100 - HN LYS+ 81 3.571% * 0.4150% (0.41 0.02 0.02) = 0.415% HB3 MET 126 - HN THR 106 3.571% * 0.2072% (0.20 0.02 0.02) = 0.207% HB3 MET 126 - HN LYS+ 81 3.571% * 0.1898% (0.19 0.02 0.02) = 0.190% Peak 719 (7.53, 8.24, 118.99 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 1.93, residual support = 1.56: * T HN ASP- 82 - HN LYS+ 81 25.000% * 45.9766% (0.83 10.00 2.24 2.34) = 45.977% kept T HE21 GLN 16 - HN LYS+ 81 25.000% * 40.8974% (0.74 10.00 2.02 1.17) = 40.897% kept T HE21 GLN 16 - HN THR 106 25.000% * 12.6242% (0.81 10.00 0.57 0.02) = 12.624% kept T HN ASP- 82 - HN THR 106 25.000% * 0.5018% (0.91 10.00 0.02 0.02) = 0.502% Peak 720 (8.57, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.482, support = 2.97, residual support = 10.2: * T HN VAL 80 - HN LYS+ 81 16.667% * 85.3675% (0.47 10.00 3.31 11.78) = 85.368% kept HN VAL 73 - HN LYS+ 81 16.667% * 6.4752% (0.60 1.00 1.18 1.29) = 6.475% kept HN VAL 73 - HN THR 106 16.667% * 6.2133% (0.66 1.00 1.04 0.78) = 6.213% kept T HN VAL 80 - HN THR 106 16.667% * 0.9318% (0.51 10.00 0.02 0.02) = 0.932% HN THR 39 - HN LYS+ 81 16.667% * 0.9190% (0.47 1.00 0.22 0.02) = 0.919% HN THR 39 - HN THR 106 16.667% * 0.0932% (0.51 1.00 0.02 0.02) = 0.093% Peak 721 (4.49, 8.24, 118.99 ppm): 24 chemical-shift based assignments, quality = 0.501, support = 1.16, residual support = 1.29: HA ASN 76 - HN LYS+ 81 4.167% * 14.4799% (0.83 0.74 0.22) = 14.480% kept HA VAL 73 - HN THR 106 4.167% * 14.3668% (0.43 1.40 0.78) = 14.367% kept HA VAL 73 - HN LYS+ 81 4.167% * 14.3403% (0.40 1.53 1.29) = 14.340% kept HA SER 77 - HN LYS+ 81 4.167% * 14.0794% (0.75 0.80 0.25) = 14.079% kept HD3 PRO 52 - HN THR 106 4.167% * 13.6189% (0.25 2.31 5.35) = 13.619% kept HD3 PRO 52 - HN LYS+ 81 4.167% * 9.1047% (0.23 1.68 1.80) = 9.105% kept HA CYS 123 - HN LYS+ 81 4.167% * 6.1564% (0.80 0.33 0.02) = 6.156% kept HA LYS+ 55 - HN LYS+ 81 4.167% * 3.6883% (0.44 0.36 0.02) = 3.688% kept HA ALA 103 - HN LYS+ 81 4.167% * 3.1781% (0.28 0.47 0.85) = 3.178% kept HB THR 46 - HN LYS+ 81 4.167% * 1.7074% (0.44 0.17 0.02) = 1.707% kept HA ASN 76 - HN THR 106 4.167% * 1.6930% (0.91 0.08 0.02) = 1.693% kept HA LYS+ 32 - HN LYS+ 81 4.167% * 1.5487% (0.26 0.26 0.02) = 1.549% kept HA CYS 123 - HN THR 106 4.167% * 0.4135% (0.88 0.02 0.02) = 0.414% HA SER 77 - HN THR 106 4.167% * 0.3843% (0.81 0.02 0.02) = 0.384% HA LYS+ 55 - HN THR 106 4.167% * 0.2254% (0.48 0.02 0.02) = 0.225% HB THR 46 - HN THR 106 4.167% * 0.2254% (0.48 0.02 0.02) = 0.225% HA ALA 103 - HN THR 106 4.167% * 0.1462% (0.31 0.02 0.02) = 0.146% HA LYS+ 32 - HN THR 106 4.167% * 0.1322% (0.28 0.02 0.02) = 0.132% HA PRO 86 - HN THR 106 4.167% * 0.1068% (0.23 0.02 0.02) = 0.107% HA PRO 86 - HN LYS+ 81 4.167% * 0.0979% (0.21 0.02 0.02) = 0.098% HA ILE 100 - HN THR 106 4.167% * 0.0848% (0.18 0.02 0.02) = 0.085% HA ILE 100 - HN LYS+ 81 4.167% * 0.0777% (0.16 0.02 0.02) = 0.078% HA ILE 101 - HN THR 106 4.167% * 0.0750% (0.16 0.02 0.02) = 0.075% HA ILE 101 - HN LYS+ 81 4.167% * 0.0687% (0.15 0.02 0.02) = 0.069% Peak 722 (1.72, 8.24, 118.99 ppm): 8 chemical-shift based assignments, quality = 0.429, support = 1.32, residual support = 2.6: HD3 PRO 52 - HN THR 106 12.500% * 35.9629% (0.19 2.31 5.35) = 35.963% kept HD3 PRO 52 - HN LYS+ 81 12.500% * 24.0425% (0.17 1.68 1.80) = 24.043% kept HB2 GLN 16 - HN LYS+ 81 12.500% * 20.5124% (0.80 0.30 1.17) = 20.512% kept HB2 GLN 16 - HN THR 106 12.500% * 9.9002% (0.88 0.13 0.02) = 9.900% kept HB ILE 48 - HN LYS+ 81 12.500% * 6.0451% (0.83 0.09 0.02) = 6.045% kept HB ILE 48 - HN THR 106 12.500% * 1.5251% (0.91 0.02 0.02) = 1.525% kept HB3 GLU- 50 - HN THR 106 12.500% * 1.0499% (0.62 0.02 0.02) = 1.050% kept HB3 GLU- 50 - HN LYS+ 81 12.500% * 0.9619% (0.57 0.02 0.02) = 0.962% Peak 723 (4.28, 8.24, 118.99 ppm): 32 chemical-shift based assignments, quality = 0.797, support = 2.32, residual support = 10.6: O HA THR 106 - HN THR 106 3.125% * 77.9572% (0.88 10.0 2.59 12.91) = 77.957% kept HA VAL 73 - HN THR 106 3.125% * 3.9239% (0.63 1.0 1.40 0.78) = 3.924% kept HA VAL 73 - HN LYS+ 81 3.125% * 3.9167% (0.58 1.0 1.53 1.29) = 3.917% kept HD3 PRO 52 - HN THR 106 3.125% * 3.7411% (0.36 1.0 2.31 5.35) = 3.741% kept HA PRO 52 - HN LYS+ 81 3.125% * 3.0189% (0.72 1.0 0.94 1.80) = 3.019% kept HA PRO 52 - HN THR 106 3.125% * 2.9055% (0.79 1.0 0.83 5.35) = 2.905% kept HD3 PRO 52 - HN LYS+ 81 3.125% * 2.5010% (0.33 1.0 1.68 1.80) = 2.501% kept HA GLU- 75 - HN LYS+ 81 3.125% * 0.5474% (0.37 1.0 0.33 0.02) = 0.547% HA GLU- 75 - HN THR 106 3.125% * 0.2582% (0.41 1.0 0.14 0.02) = 0.258% HA GLU- 56 - HN LYS+ 81 3.125% * 0.2028% (0.21 1.0 0.22 0.02) = 0.203% HA ALA 91 - HN THR 106 3.125% * 0.0724% (0.81 1.0 0.02 0.02) = 0.072% HA THR 106 - HN LYS+ 81 3.125% * 0.0714% (0.80 1.0 0.02 0.02) = 0.071% HA SER 85 - HN THR 106 3.125% * 0.0701% (0.79 1.0 0.02 0.02) = 0.070% HD3 PRO 59 - HN THR 106 3.125% * 0.0701% (0.79 1.0 0.02 0.02) = 0.070% HA LEU 90 - HN THR 106 3.125% * 0.0675% (0.76 1.0 0.02 0.02) = 0.067% HA ALA 91 - HN LYS+ 81 3.125% * 0.0664% (0.75 1.0 0.02 0.02) = 0.066% HA VAL 65 - HN THR 106 3.125% * 0.0647% (0.73 1.0 0.02 0.02) = 0.065% HA SER 85 - HN LYS+ 81 3.125% * 0.0642% (0.72 1.0 0.02 0.02) = 0.064% HD3 PRO 59 - HN LYS+ 81 3.125% * 0.0642% (0.72 1.0 0.02 0.02) = 0.064% HA LEU 90 - HN LYS+ 81 3.125% * 0.0618% (0.70 1.0 0.02 0.02) = 0.062% HA ARG+ 84 - HN THR 106 3.125% * 0.0617% (0.69 1.0 0.02 0.02) = 0.062% HA VAL 65 - HN LYS+ 81 3.125% * 0.0593% (0.67 1.0 0.02 0.02) = 0.059% HA ARG+ 84 - HN LYS+ 81 3.125% * 0.0566% (0.64 1.0 0.02 0.02) = 0.057% HA PRO 104 - HN THR 106 3.125% * 0.0303% (0.34 1.0 0.02 0.02) = 0.030% HA PRO 104 - HN LYS+ 81 3.125% * 0.0278% (0.31 1.0 0.02 0.02) = 0.028% HA GLU- 18 - HN THR 106 3.125% * 0.0249% (0.28 1.0 0.02 0.02) = 0.025% HA GLU- 18 - HN LYS+ 81 3.125% * 0.0228% (0.26 1.0 0.02 0.02) = 0.023% HA GLU- 56 - HN THR 106 3.125% * 0.0201% (0.23 1.0 0.02 0.02) = 0.020% HA2 GLY 114 - HN THR 106 3.125% * 0.0141% (0.16 1.0 0.02 0.02) = 0.014% HA2 GLY 114 - HN LYS+ 81 3.125% * 0.0130% (0.15 1.0 0.02 0.02) = 0.013% HA ILE 29 - HN THR 106 3.125% * 0.0125% (0.14 1.0 0.02 0.02) = 0.012% HA ILE 29 - HN LYS+ 81 3.125% * 0.0114% (0.13 1.0 0.02 0.02) = 0.011% Peak 724 (1.48, 8.24, 118.99 ppm): 10 chemical-shift based assignments, quality = 0.469, support = 0.867, residual support = 1.01: HB3 LEU 67 - HN THR 106 10.000% * 26.3182% (0.76 0.75 0.34) = 26.318% kept HG LEU 74 - HN LYS+ 81 10.000% * 17.5045% (0.21 1.82 0.87) = 17.505% kept HG LEU 74 - HN THR 106 10.000% * 12.5921% (0.23 1.20 0.68) = 12.592% kept HG3 PRO 52 - HN LYS+ 81 10.000% * 10.8759% (0.31 0.75 1.80) = 10.876% kept HB3 LEU 67 - HN LYS+ 81 10.000% * 9.1880% (0.70 0.28 0.02) = 9.188% kept HG3 PRO 52 - HN THR 106 10.000% * 9.0294% (0.34 0.57 5.35) = 9.029% kept QB ALA 70 - HN THR 106 10.000% * 8.1315% (0.84 0.21 0.02) = 8.131% kept HB2 LYS+ 72 - HN LYS+ 81 10.000% * 2.9121% (0.13 0.49 0.02) = 2.912% kept HB2 LYS+ 72 - HN THR 106 10.000% * 2.7349% (0.14 0.42 0.02) = 2.735% kept QB ALA 70 - HN LYS+ 81 10.000% * 0.7133% (0.77 0.02 0.02) = 0.713% Peak 725 (7.20, 8.34, 118.74 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 3.88, residual support = 9.09: * HN TRP 51 - HN GLU- 50 33.333% * 50.6262% (0.91 4.91 10.54) = 50.626% kept HH2 TRP 51 - HN GLU- 50 33.333% * 33.2775% (0.91 3.23 10.54) = 33.278% kept HE21 GLN 16 - HN GLU- 50 33.333% * 16.0962% (0.71 2.01 1.55) = 16.096% kept Peak 726 (2.35, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.754, support = 3.11, residual support = 14.0: * HG3 GLU- 50 - HN GLU- 50 14.286% * 61.3624% (0.86 3.59 17.67) = 61.362% kept HD3 PRO 52 - HN GLU- 50 14.286% * 32.4206% (0.60 2.74 9.67) = 32.421% kept HB2 HIS+ 3 - HN GLU- 50 14.286% * 3.7277% (0.64 0.29 0.02) = 3.728% kept HA1 GLY 58 - HN GLU- 50 14.286% * 1.7105% (0.61 0.14 0.10) = 1.711% kept HB2 CYS 121 - HN GLU- 50 14.286% * 0.3902% (0.98 0.02 0.02) = 0.390% HG2 GLU- 18 - HN GLU- 50 14.286% * 0.3009% (0.76 0.02 0.02) = 0.301% HB2 TYR 83 - HN GLU- 50 14.286% * 0.0877% (0.22 0.02 0.02) = 0.088% Peak 727 (1.73, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.958, support = 3.89, residual support = 16.9: * O HB3 GLU- 50 - HN GLU- 50 14.286% * 94.0089% (0.99 10.0 4.03 17.67) = 94.009% kept HB ILE 48 - HN GLU- 50 14.286% * 3.1665% (0.72 1.0 0.93 0.02) = 3.167% kept HD3 PRO 52 - HN GLU- 50 14.286% * 2.6965% (0.21 1.0 2.74 9.67) = 2.697% kept HB2 GLN 16 - HN GLU- 50 14.286% * 0.0495% (0.52 1.0 0.02 1.55) = 0.049% HB VAL 94 - HN GLU- 50 14.286% * 0.0290% (0.31 1.0 0.02 0.02) = 0.029% HB2 HIS+ 7 - HN GLU- 50 14.286% * 0.0261% (0.27 1.0 0.02 0.02) = 0.026% HB2 ARG+ 84 - HN GLU- 50 14.286% * 0.0234% (0.25 1.0 0.02 0.02) = 0.023% Peak 728 (2.22, 8.34, 118.74 ppm): 14 chemical-shift based assignments, quality = 0.942, support = 3.5, residual support = 16.6: O HB2 GLU- 50 - HN GLU- 50 7.143% * 87.6068% (0.99 10.0 3.71 17.67) = 87.607% kept HD3 PRO 52 - HN GLU- 50 7.143% * 6.0161% (0.50 1.0 2.74 9.67) = 6.016% kept HB3 PRO 52 - HN GLU- 50 7.143% * 5.5841% (0.83 1.0 1.53 9.67) = 5.584% kept HA1 GLY 58 - HN GLU- 50 7.143% * 0.2196% (0.35 1.0 0.14 0.10) = 0.220% HG3 GLU- 107 - HN GLU- 50 7.143% * 0.0874% (0.99 1.0 0.02 0.02) = 0.087% HG3 GLU- 109 - HN GLU- 50 7.143% * 0.0859% (0.97 1.0 0.02 0.02) = 0.086% HG3 MET 126 - HN GLU- 50 7.143% * 0.0829% (0.94 1.0 0.02 0.02) = 0.083% HG3 MET 118 - HN GLU- 50 7.143% * 0.0809% (0.91 1.0 0.02 0.02) = 0.081% HG3 GLU- 54 - HN GLU- 50 7.143% * 0.0567% (0.64 1.0 0.02 0.02) = 0.057% HG3 GLU- 75 - HN GLU- 50 7.143% * 0.0531% (0.60 1.0 0.02 0.02) = 0.053% HB2 LYS+ 113 - HN GLU- 50 7.143% * 0.0426% (0.48 1.0 0.02 0.02) = 0.043% HG3 GLU- 10 - HN GLU- 50 7.143% * 0.0299% (0.34 1.0 0.02 0.02) = 0.030% HG2 MET 126 - HN GLU- 50 7.143% * 0.0270% (0.31 1.0 0.02 0.02) = 0.027% HG2 GLU- 56 - HN GLU- 50 7.143% * 0.0270% (0.31 1.0 0.02 0.02) = 0.027% Peak 729 (4.46, 8.34, 118.74 ppm): 12 chemical-shift based assignments, quality = 0.922, support = 3.29, residual support = 17.2: O HA GLU- 50 - HN GLU- 50 8.333% * 95.3848% (0.95 10.0 3.34 17.67) = 95.385% kept HD3 PRO 52 - HN GLU- 50 8.333% * 3.9390% (0.29 1.0 2.74 9.67) = 3.939% kept HA ILE 101 - HN GLU- 50 8.333% * 0.0986% (0.99 1.0 0.02 0.02) = 0.099% HA ILE 100 - HN GLU- 50 8.333% * 0.0980% (0.98 1.0 0.02 0.02) = 0.098% HA PRO 86 - HN GLU- 50 8.333% * 0.0954% (0.95 1.0 0.02 0.02) = 0.095% HA LYS+ 32 - HN GLU- 50 8.333% * 0.0912% (0.91 1.0 0.02 0.02) = 0.091% HA ALA 103 - HN GLU- 50 8.333% * 0.0886% (0.89 1.0 0.02 0.02) = 0.089% HA VAL 99 - HN GLU- 50 8.333% * 0.0857% (0.86 1.0 0.02 0.02) = 0.086% HA VAL 73 - HN GLU- 50 8.333% * 0.0644% (0.64 1.0 0.02 0.02) = 0.064% HB THR 24 - HN GLU- 50 8.333% * 0.0196% (0.20 1.0 0.02 0.02) = 0.020% HA LYS+ 111 - HN GLU- 50 8.333% * 0.0173% (0.17 1.0 0.02 0.02) = 0.017% HA ASN 76 - HN GLU- 50 8.333% * 0.0173% (0.17 1.0 0.02 0.02) = 0.017% Peak 730 (3.96, 8.34, 118.74 ppm): 8 chemical-shift based assignments, quality = 0.606, support = 2.53, residual support = 8.86: HD3 PRO 52 - HN GLU- 50 12.500% * 91.5282% (0.62 2.74 9.67) = 91.528% kept HA ILE 48 - HN GLU- 50 12.500% * 4.1565% (0.13 0.58 0.02) = 4.157% kept HA ALA 93 - HN GLU- 50 12.500% * 1.0524% (0.98 0.02 0.02) = 1.052% kept HA LYS+ 44 - HN GLU- 50 12.500% * 1.0450% (0.97 0.02 0.02) = 1.045% kept HB3 SER 77 - HN GLU- 50 12.500% * 1.0263% (0.96 0.02 0.02) = 1.026% kept HA1 GLY 114 - HN GLU- 50 12.500% * 0.6012% (0.56 0.02 0.02) = 0.601% HB THR 95 - HN GLU- 50 12.500% * 0.2952% (0.27 0.02 0.02) = 0.295% HA1 GLY 92 - HN GLU- 50 12.500% * 0.2952% (0.27 0.02 0.02) = 0.295% 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): 7 chemical-shift based assignments, quality = 0.81, support = 2.75, residual support = 5.25: * HB2 SER 49 - HN GLU- 50 14.286% * 63.7729% (0.97 2.81 2.92) = 63.773% kept HD3 PRO 52 - HN GLU- 50 14.286% * 35.0804% (0.55 2.74 9.67) = 35.080% kept HA LYS+ 63 - HN GLU- 50 14.286% * 0.3873% (0.83 0.02 0.02) = 0.387% HA LYS+ 44 - HN GLU- 50 14.286% * 0.3801% (0.81 0.02 0.02) = 0.380% HB3 SER 85 - HN GLU- 50 14.286% * 0.1582% (0.34 0.02 0.02) = 0.158% HB3 SER 77 - HN GLU- 50 14.286% * 0.1399% (0.30 0.02 0.02) = 0.140% HA ALA 70 - HN GLU- 50 14.286% * 0.0812% (0.17 0.02 0.02) = 0.081% Peak 733 (1.53, 8.23, 118.79 ppm): 36 chemical-shift based assignments, quality = 0.633, support = 1.76, residual support = 7.86: * QG2 VAL 80 - HN LYS+ 81 2.778% * 65.9230% (0.86 2.30 11.78) = 65.923% kept HG LEU 74 - HN LYS+ 81 2.778% * 8.0948% (0.13 1.82 0.87) = 8.095% kept HG3 LYS+ 72 - HN LYS+ 81 2.778% * 4.5678% (0.26 0.52 0.02) = 4.568% kept HG LEU 9 - HN LYS+ 81 2.778% * 3.5878% (0.77 0.14 0.02) = 3.588% kept HB2 LYS+ 72 - HN LYS+ 81 2.778% * 3.1115% (0.19 0.49 0.02) = 3.111% kept HG LEU 74 - HN THR 106 2.778% * 2.7182% (0.07 1.20 0.68) = 2.718% kept HD3 LYS+ 108 - HN LYS+ 81 2.778% * 2.0703% (0.24 0.26 0.02) = 2.070% kept HG3 LYS+ 72 - HN THR 106 2.778% * 1.9944% (0.13 0.44 0.02) = 1.994% kept HB2 LYS+ 72 - HN THR 106 2.778% * 1.3641% (0.10 0.42 0.02) = 1.364% kept HG LEU 43 - HN GLU- 45 2.778% * 0.8052% (0.05 0.46 0.02) = 0.805% QG2 VAL 80 - HN GLU- 45 2.778% * 0.7822% (0.09 0.27 0.02) = 0.782% HG3 LYS+ 72 - HN GLU- 45 2.778% * 0.7083% (0.03 0.79 0.60) = 0.708% QG2 THR 24 - HN THR 106 2.778% * 0.5762% (0.21 0.08 0.02) = 0.576% HB2 LYS+ 72 - HN GLU- 45 2.778% * 0.4932% (0.02 0.77 0.60) = 0.493% HB3 LEU 23 - HN LYS+ 81 2.778% * 0.4780% (0.72 0.02 0.02) = 0.478% HG LEU 43 - HN LYS+ 81 2.778% * 0.3471% (0.52 0.02 0.02) = 0.347% QG2 VAL 80 - HN THR 106 2.778% * 0.2916% (0.44 0.02 0.02) = 0.292% QG2 THR 24 - HN LYS+ 81 2.778% * 0.2785% (0.42 0.02 0.02) = 0.279% HG LEU 9 - HN THR 106 2.778% * 0.2615% (0.39 0.02 0.02) = 0.261% HB3 LEU 23 - HN THR 106 2.778% * 0.2435% (0.36 0.02 0.02) = 0.244% HG13 ILE 29 - HN LYS+ 81 2.778% * 0.2148% (0.32 0.02 0.02) = 0.215% HG LEU 43 - HN THR 106 2.778% * 0.1768% (0.26 0.02 0.02) = 0.177% HB3 LEU 90 - HN LYS+ 81 2.778% * 0.1591% (0.24 0.02 0.02) = 0.159% HB3 LEU 9 - HN LYS+ 81 2.778% * 0.1591% (0.24 0.02 0.02) = 0.159% HG13 ILE 29 - HN THR 106 2.778% * 0.1094% (0.16 0.02 0.02) = 0.109% HB3 LEU 9 - HN THR 106 2.778% * 0.0811% (0.12 0.02 0.02) = 0.081% HD3 LYS+ 108 - HN THR 106 2.778% * 0.0811% (0.12 0.02 0.02) = 0.081% HB3 LEU 90 - HN THR 106 2.778% * 0.0811% (0.12 0.02 0.02) = 0.081% HG LEU 9 - HN GLU- 45 2.778% * 0.0518% (0.08 0.02 0.02) = 0.052% HB3 LEU 23 - HN GLU- 45 2.778% * 0.0482% (0.07 0.02 0.02) = 0.048% HG LEU 74 - HN GLU- 45 2.778% * 0.0426% (0.01 0.09 0.02) = 0.043% QG2 THR 24 - HN GLU- 45 2.778% * 0.0281% (0.04 0.02 0.02) = 0.028% HG13 ILE 29 - HN GLU- 45 2.778% * 0.0217% (0.03 0.02 0.02) = 0.022% HB3 LEU 9 - HN GLU- 45 2.778% * 0.0161% (0.02 0.02 0.02) = 0.016% HB3 LEU 90 - HN GLU- 45 2.778% * 0.0161% (0.02 0.02 0.02) = 0.016% HD3 LYS+ 108 - HN GLU- 45 2.778% * 0.0161% (0.02 0.02 0.02) = 0.016% Peak 734 (4.50, 8.23, 118.79 ppm): 24 chemical-shift based assignments, quality = 0.505, support = 1.1, residual support = 1.17: HA SER 77 - HN LYS+ 81 4.167% * 18.3860% (0.86 0.80 0.25) = 18.386% kept HA VAL 73 - HN LYS+ 81 4.167% * 15.3957% (0.38 1.53 1.29) = 15.396% kept HA ASN 76 - HN LYS+ 81 4.167% * 14.7428% (0.74 0.74 0.22) = 14.743% kept HD3 PRO 52 - HN LYS+ 81 4.167% * 10.5170% (0.23 1.68 1.80) = 10.517% kept HD3 PRO 52 - HN THR 106 4.167% * 7.3434% (0.12 2.31 5.35) = 7.343% kept HA CYS 123 - HN LYS+ 81 4.167% * 7.3232% (0.84 0.33 0.02) = 7.323% kept HA VAL 73 - HN THR 106 4.167% * 7.2000% (0.19 1.40 0.78) = 7.200% kept HA LYS+ 55 - HN LYS+ 81 4.167% * 6.5742% (0.69 0.36 0.02) = 6.574% kept HB THR 46 - HN GLU- 45 4.167% * 3.7136% (0.07 2.00 3.42) = 3.714% kept HB THR 46 - HN LYS+ 81 4.167% * 3.0433% (0.69 0.17 0.02) = 3.043% kept HA ALA 103 - HN LYS+ 81 4.167% * 1.6836% (0.13 0.47 0.85) = 1.684% kept HD3 PRO 52 - HN GLU- 45 4.167% * 1.3795% (0.02 2.19 8.08) = 1.379% kept HA VAL 73 - HN GLU- 45 4.167% * 0.8414% (0.04 0.83 0.02) = 0.841% HA ASN 76 - HN THR 106 4.167% * 0.8046% (0.38 0.08 0.02) = 0.805% HA SER 77 - HN THR 106 4.167% * 0.2342% (0.44 0.02 0.02) = 0.234% HA CYS 123 - HN THR 106 4.167% * 0.2296% (0.43 0.02 0.02) = 0.230% HA LYS+ 55 - HN THR 106 4.167% * 0.1876% (0.35 0.02 0.02) = 0.188% HB THR 46 - HN THR 106 4.167% * 0.1876% (0.35 0.02 0.02) = 0.188% HA SER 77 - HN GLU- 45 4.167% * 0.0464% (0.09 0.02 0.02) = 0.046% HA CYS 123 - HN GLU- 45 4.167% * 0.0455% (0.08 0.02 0.02) = 0.045% HA ASN 76 - HN GLU- 45 4.167% * 0.0402% (0.08 0.02 0.02) = 0.040% HA LYS+ 55 - HN GLU- 45 4.167% * 0.0371% (0.07 0.02 0.02) = 0.037% HA ALA 103 - HN THR 106 4.167% * 0.0361% (0.07 0.02 0.02) = 0.036% HA ALA 103 - HN GLU- 45 4.167% * 0.0072% (0.01 0.02 0.02) = 0.007% Peak 735 (2.25, 8.23, 118.79 ppm): 24 chemical-shift based assignments, quality = 0.635, support = 2.73, residual support = 8.19: * HB VAL 80 - HN LYS+ 81 4.167% * 59.8217% (0.85 3.56 11.78) = 59.822% kept HD3 PRO 52 - HN LYS+ 81 4.167% * 15.0610% (0.45 1.68 1.80) = 15.061% kept HD3 PRO 52 - HN THR 106 4.167% * 10.5162% (0.23 2.31 5.35) = 10.516% kept HB3 PRO 52 - HN LYS+ 81 4.167% * 3.5497% (0.19 0.94 1.80) = 3.550% kept HG2 GLU- 56 - HN LYS+ 81 4.167% * 2.7062% (0.62 0.22 0.02) = 2.706% kept HG3 GLU- 75 - HN LYS+ 81 4.167% * 2.2995% (0.35 0.33 0.02) = 2.300% kept HD3 PRO 52 - HN GLU- 45 4.167% * 1.9755% (0.05 2.19 8.08) = 1.976% kept HB3 PRO 52 - HN THR 106 4.167% * 1.5947% (0.10 0.83 5.35) = 1.595% kept HB3 PRO 52 - HN GLU- 45 4.167% * 0.7988% (0.02 2.10 8.08) = 0.799% HG3 GLU- 75 - HN THR 106 4.167% * 0.5063% (0.18 0.14 0.02) = 0.506% HG3 GLU- 10 - HN LYS+ 81 4.167% * 0.2329% (0.59 0.02 0.02) = 0.233% HB VAL 80 - HN THR 106 4.167% * 0.1712% (0.43 0.02 0.02) = 0.171% HA1 GLY 58 - HN LYS+ 81 4.167% * 0.1429% (0.36 0.02 0.02) = 0.143% HG2 GLU- 56 - HN THR 106 4.167% * 0.1254% (0.32 0.02 0.02) = 0.125% HG3 GLU- 75 - HN GLU- 45 4.167% * 0.1254% (0.04 0.18 0.02) = 0.125% HG3 GLU- 10 - HN THR 106 4.167% * 0.1187% (0.30 0.02 0.02) = 0.119% HA1 GLY 58 - HN THR 106 4.167% * 0.0728% (0.18 0.02 0.02) = 0.073% HG3 MET 118 - HN LYS+ 81 4.167% * 0.0523% (0.13 0.02 0.02) = 0.052% HB VAL 80 - HN GLU- 45 4.167% * 0.0339% (0.09 0.02 0.02) = 0.034% HG3 MET 118 - HN THR 106 4.167% * 0.0267% (0.07 0.02 0.02) = 0.027% HG2 GLU- 56 - HN GLU- 45 4.167% * 0.0248% (0.06 0.02 0.02) = 0.025% HG3 GLU- 10 - HN GLU- 45 4.167% * 0.0235% (0.06 0.02 0.02) = 0.024% HA1 GLY 58 - HN GLU- 45 4.167% * 0.0144% (0.04 0.02 0.02) = 0.014% HG3 MET 118 - HN GLU- 45 4.167% * 0.0053% (0.01 0.02 0.02) = 0.005% Peak 736 (4.27, 8.23, 118.79 ppm): 51 chemical-shift based assignments, quality = 0.321, support = 1.88, residual support = 7.46: O HA THR 106 - HN THR 106 1.961% * 49.6455% (0.21 10.0 2.59 12.91) = 49.646% kept HA VAL 73 - HN LYS+ 81 1.961% * 9.3127% (0.52 1.0 1.53 1.29) = 9.313% kept HA PRO 52 - HN LYS+ 81 1.961% * 8.6900% (0.79 1.0 0.94 1.80) = 8.690% kept HD3 PRO 52 - HN LYS+ 81 1.961% * 6.9224% (0.35 1.0 1.68 1.80) = 6.922% kept HD3 PRO 52 - HN THR 106 1.961% * 4.8335% (0.18 1.0 2.31 5.35) = 4.834% kept HA VAL 73 - HN THR 106 1.961% * 4.3552% (0.27 1.0 1.40 0.78) = 4.355% kept HA PRO 52 - HN THR 106 1.961% * 3.9040% (0.40 1.0 0.83 5.35) = 3.904% kept HA GLU- 75 - HN LYS+ 81 1.961% * 3.1240% (0.81 1.0 0.33 0.02) = 3.124% kept HA PRO 52 - HN GLU- 45 1.961% * 1.8149% (0.08 1.0 1.95 8.08) = 1.815% kept HA GLU- 56 - HN LYS+ 81 1.961% * 1.6816% (0.66 1.0 0.22 0.02) = 1.682% kept HA LYS+ 108 - HN LYS+ 81 1.961% * 0.9776% (0.32 1.0 0.26 0.02) = 0.978% HD3 PRO 52 - HN GLU- 45 1.961% * 0.9080% (0.04 1.0 2.19 8.08) = 0.908% HA GLU- 75 - HN THR 106 1.961% * 0.6878% (0.41 1.0 0.14 0.02) = 0.688% HA VAL 73 - HN GLU- 45 1.961% * 0.5090% (0.05 1.0 0.83 0.02) = 0.509% HA ARG+ 84 - HN LYS+ 81 1.961% * 0.1962% (0.84 1.0 0.02 0.02) = 0.196% HA VAL 65 - HN LYS+ 81 1.961% * 0.1932% (0.83 1.0 0.02 0.02) = 0.193% HD3 PRO 59 - HN LYS+ 81 1.961% * 0.1848% (0.79 1.0 0.02 0.02) = 0.185% HA SER 85 - HN LYS+ 81 1.961% * 0.1848% (0.79 1.0 0.02 0.02) = 0.185% HA ALA 91 - HN LYS+ 81 1.961% * 0.1795% (0.77 1.0 0.02 0.02) = 0.180% HA GLU- 18 - HN LYS+ 81 1.961% * 0.1672% (0.72 1.0 0.02 0.02) = 0.167% HA2 GLY 114 - HN LYS+ 81 1.961% * 0.1295% (0.55 1.0 0.02 0.02) = 0.129% HA HIS+ 4 - HN LYS+ 81 1.961% * 0.1053% (0.45 1.0 0.02 0.02) = 0.105% HA ARG+ 84 - HN THR 106 1.961% * 0.1000% (0.43 1.0 0.02 0.02) = 0.100% HA VAL 65 - HN THR 106 1.961% * 0.0984% (0.42 1.0 0.02 0.02) = 0.098% HA THR 106 - HN LYS+ 81 1.961% * 0.0974% (0.42 1.0 0.02 0.02) = 0.097% HD3 PRO 59 - HN THR 106 1.961% * 0.0942% (0.40 1.0 0.02 0.02) = 0.094% HA SER 85 - HN THR 106 1.961% * 0.0942% (0.40 1.0 0.02 0.02) = 0.094% HA ALA 91 - HN THR 106 1.961% * 0.0915% (0.39 1.0 0.02 0.02) = 0.091% HA GLU- 18 - HN THR 106 1.961% * 0.0852% (0.36 1.0 0.02 0.02) = 0.085% HA GLU- 56 - HN THR 106 1.961% * 0.0779% (0.33 1.0 0.02 0.02) = 0.078% HA PRO 59 - HN LYS+ 81 1.961% * 0.0683% (0.29 1.0 0.02 0.02) = 0.068% HA2 GLY 114 - HN THR 106 1.961% * 0.0660% (0.28 1.0 0.02 0.02) = 0.066% HA LEU 90 - HN LYS+ 81 1.961% * 0.0618% (0.26 1.0 0.02 0.02) = 0.062% HA HIS+ 4 - HN THR 106 1.961% * 0.0537% (0.23 1.0 0.02 0.02) = 0.054% HA LYS+ 108 - HN THR 106 1.961% * 0.0383% (0.16 1.0 0.02 0.02) = 0.038% HA PRO 59 - HN THR 106 1.961% * 0.0348% (0.15 1.0 0.02 0.02) = 0.035% HA LEU 90 - HN THR 106 1.961% * 0.0315% (0.13 1.0 0.02 0.02) = 0.031% HA ARG+ 84 - HN GLU- 45 1.961% * 0.0198% (0.08 1.0 0.02 0.02) = 0.020% HA VAL 65 - HN GLU- 45 1.961% * 0.0195% (0.08 1.0 0.02 0.02) = 0.019% HA GLU- 75 - HN GLU- 45 1.961% * 0.0191% (0.08 1.0 0.02 0.02) = 0.019% HA SER 85 - HN GLU- 45 1.961% * 0.0186% (0.08 1.0 0.02 0.02) = 0.019% HD3 PRO 59 - HN GLU- 45 1.961% * 0.0186% (0.08 1.0 0.02 0.02) = 0.019% HA ALA 91 - HN GLU- 45 1.961% * 0.0181% (0.08 1.0 0.02 0.02) = 0.018% HA GLU- 18 - HN GLU- 45 1.961% * 0.0169% (0.07 1.0 0.02 0.02) = 0.017% HA GLU- 56 - HN GLU- 45 1.961% * 0.0154% (0.07 1.0 0.02 0.02) = 0.015% HA2 GLY 114 - HN GLU- 45 1.961% * 0.0131% (0.06 1.0 0.02 0.02) = 0.013% HA HIS+ 4 - HN GLU- 45 1.961% * 0.0106% (0.05 1.0 0.02 0.02) = 0.011% HA THR 106 - HN GLU- 45 1.961% * 0.0098% (0.04 1.0 0.02 0.02) = 0.010% HA LYS+ 108 - HN GLU- 45 1.961% * 0.0076% (0.03 1.0 0.02 0.02) = 0.008% HA PRO 59 - HN GLU- 45 1.961% * 0.0069% (0.03 1.0 0.02 0.02) = 0.007% HA LEU 90 - HN GLU- 45 1.961% * 0.0062% (0.03 1.0 0.02 0.02) = 0.006% Peak 737 (2.49, 8.23, 118.79 ppm): 18 chemical-shift based assignments, quality = 0.811, support = 1.84, residual support = 6.18: * O HB3 LYS+ 81 - HN LYS+ 81 5.556% * 89.1427% (0.86 10.0 1.86 6.58) = 89.143% kept HD3 PRO 52 - HN LYS+ 81 5.556% * 5.7022% (0.60 1.0 1.68 1.80) = 5.702% kept HD3 PRO 52 - HN THR 106 5.556% * 3.9815% (0.31 1.0 2.31 5.35) = 3.982% kept HD3 PRO 52 - HN GLU- 45 5.556% * 0.7479% (0.06 1.0 2.19 8.08) = 0.748% HG3 PRO 35 - HN LYS+ 81 5.556% * 0.0908% (0.81 1.0 0.02 0.02) = 0.091% HA1 GLY 58 - HN LYS+ 81 5.556% * 0.0846% (0.76 1.0 0.02 0.02) = 0.085% HB3 LYS+ 81 - HN THR 106 5.556% * 0.0489% (0.44 1.0 0.02 0.02) = 0.049% HG3 PRO 35 - HN THR 106 5.556% * 0.0463% (0.41 1.0 0.02 0.02) = 0.046% HA1 GLY 58 - HN THR 106 5.556% * 0.0431% (0.38 1.0 0.02 0.02) = 0.043% HB VAL 40 - HN LYS+ 81 5.556% * 0.0395% (0.35 1.0 0.02 0.02) = 0.039% HB VAL 40 - HN THR 106 5.556% * 0.0201% (0.18 1.0 0.02 0.02) = 0.020% HB2 ASP- 36 - HN LYS+ 81 5.556% * 0.0130% (0.12 1.0 0.02 0.02) = 0.013% HB3 LYS+ 81 - HN GLU- 45 5.556% * 0.0097% (0.09 1.0 0.02 0.02) = 0.010% HG3 PRO 35 - HN GLU- 45 5.556% * 0.0092% (0.08 1.0 0.02 0.02) = 0.009% HA1 GLY 58 - HN GLU- 45 5.556% * 0.0085% (0.08 1.0 0.02 0.02) = 0.009% HB2 ASP- 36 - HN THR 106 5.556% * 0.0066% (0.06 1.0 0.02 0.02) = 0.007% HB VAL 40 - HN GLU- 45 5.556% * 0.0040% (0.04 1.0 0.02 0.02) = 0.004% HB2 ASP- 36 - HN GLU- 45 5.556% * 0.0013% (0.01 1.0 0.02 0.02) = 0.001% Peak 738 (1.98, 8.23, 118.79 ppm): 36 chemical-shift based assignments, quality = 0.297, support = 1.54, residual support = 3.13: HD3 PRO 52 - HN LYS+ 81 2.778% * 25.2668% (0.29 1.68 1.80) = 25.267% kept HB VAL 105 - HN THR 106 2.778% * 17.7227% (0.12 2.87 8.21) = 17.723% kept HD3 PRO 52 - HN THR 106 2.778% * 17.6424% (0.15 2.31 5.35) = 17.642% kept HG3 PRO 104 - HN THR 106 2.778% * 11.9639% (0.33 0.70 0.02) = 11.964% kept HB2 LYS+ 108 - HN LYS+ 81 2.778% * 11.2584% (0.85 0.26 0.02) = 11.258% kept HG3 PRO 104 - HN LYS+ 81 2.778% * 5.0071% (0.66 0.15 0.02) = 5.007% kept HD3 PRO 52 - HN GLU- 45 2.778% * 3.3142% (0.03 2.19 8.08) = 3.314% kept HB3 GLU- 75 - HN LYS+ 81 2.778% * 2.2346% (0.13 0.33 0.02) = 2.235% kept HB VAL 122 - HN LYS+ 81 2.778% * 1.2097% (0.21 0.11 0.02) = 1.210% kept HB3 GLU- 109 - HN LYS+ 81 2.778% * 0.9987% (0.24 0.08 0.02) = 0.999% HB3 GLU- 75 - HN THR 106 2.778% * 0.4920% (0.07 0.14 0.02) = 0.492% HB2 LYS+ 108 - HN THR 106 2.778% * 0.4408% (0.43 0.02 0.02) = 0.441% HG2 PRO 86 - HN LYS+ 81 2.778% * 0.3276% (0.32 0.02 0.02) = 0.328% HB2 HIS+ 14 - HN LYS+ 81 2.778% * 0.2694% (0.26 0.02 0.02) = 0.269% HB VAL 105 - HN LYS+ 81 2.778% * 0.2427% (0.24 0.02 0.02) = 0.243% HB VAL 13 - HN LYS+ 81 2.778% * 0.1728% (0.17 0.02 0.02) = 0.173% HG2 PRO 86 - HN THR 106 2.778% * 0.1669% (0.16 0.02 0.02) = 0.167% HG2 GLU- 64 - HN LYS+ 81 2.778% * 0.1529% (0.15 0.02 0.02) = 0.153% HG3 PRO 116 - HN LYS+ 81 2.778% * 0.1529% (0.15 0.02 0.02) = 0.153% HB2 HIS+ 14 - HN THR 106 2.778% * 0.1373% (0.13 0.02 0.02) = 0.137% HB3 GLU- 109 - HN THR 106 2.778% * 0.1237% (0.12 0.02 0.02) = 0.124% HB VAL 122 - HN THR 106 2.778% * 0.1109% (0.11 0.02 0.02) = 0.111% HB VAL 13 - HN THR 106 2.778% * 0.0880% (0.09 0.02 0.02) = 0.088% HB2 LYS+ 108 - HN GLU- 45 2.778% * 0.0873% (0.09 0.02 0.02) = 0.087% HG3 PRO 116 - HN THR 106 2.778% * 0.0779% (0.08 0.02 0.02) = 0.078% HG2 GLU- 64 - HN THR 106 2.778% * 0.0779% (0.08 0.02 0.02) = 0.078% HG3 PRO 104 - HN GLU- 45 2.778% * 0.0673% (0.07 0.02 0.02) = 0.067% HG2 PRO 86 - HN GLU- 45 2.778% * 0.0331% (0.03 0.02 0.02) = 0.033% HB2 HIS+ 14 - HN GLU- 45 2.778% * 0.0272% (0.03 0.02 0.02) = 0.027% HB VAL 105 - HN GLU- 45 2.778% * 0.0245% (0.02 0.02 0.02) = 0.024% HB3 GLU- 109 - HN GLU- 45 2.778% * 0.0245% (0.02 0.02 0.02) = 0.024% HB VAL 122 - HN GLU- 45 2.778% * 0.0220% (0.02 0.02 0.02) = 0.022% HB VAL 13 - HN GLU- 45 2.778% * 0.0174% (0.02 0.02 0.02) = 0.017% HG3 PRO 116 - HN GLU- 45 2.778% * 0.0154% (0.02 0.02 0.02) = 0.015% HG2 GLU- 64 - HN GLU- 45 2.778% * 0.0154% (0.02 0.02 0.02) = 0.015% HB3 GLU- 75 - HN GLU- 45 2.778% * 0.0137% (0.01 0.02 0.02) = 0.014% Peak 739 (0.94, 8.23, 118.79 ppm): 36 chemical-shift based assignments, quality = 0.46, support = 1.42, residual support = 2.62: * QG1 VAL 105 - HN THR 106 2.778% * 25.6844% (0.44 2.39 8.21) = 25.684% kept HG LEU 74 - HN LYS+ 81 2.778% * 25.3312% (0.57 1.82 0.87) = 25.331% kept QG2 VAL 73 - HN LYS+ 81 2.778% * 13.6429% (0.52 1.07 1.29) = 13.643% kept HG LEU 74 - HN THR 106 2.778% * 8.5062% (0.29 1.20 0.68) = 8.506% kept QD1 LEU 17 - HN LYS+ 81 2.778% * 7.0066% (0.86 0.33 0.02) = 7.007% kept QG2 VAL 73 - HN THR 106 2.778% * 6.0156% (0.26 0.92 0.78) = 6.016% kept HG12 ILE 68 - HN THR 106 2.778% * 2.4336% (0.33 0.30 0.02) = 2.434% kept HG12 ILE 68 - HN LYS+ 81 2.778% * 1.8416% (0.66 0.11 0.02) = 1.842% kept QD1 LEU 17 - HN GLU- 45 2.778% * 1.6375% (0.09 0.77 0.29) = 1.637% kept QG2 VAL 62 - HN LYS+ 81 2.778% * 1.5083% (0.72 0.09 0.02) = 1.508% kept HG12 ILE 29 - HN GLU- 45 2.778% * 0.8337% (0.08 0.45 0.02) = 0.834% QD1 LEU 17 - HN THR 106 2.778% * 0.8255% (0.44 0.08 0.02) = 0.826% QG2 VAL 73 - HN GLU- 45 2.778% * 0.6800% (0.05 0.53 0.02) = 0.680% QG2 ILE 29 - HN GLU- 45 2.778% * 0.5244% (0.07 0.32 0.02) = 0.524% QG1 VAL 105 - HN LYS+ 81 2.778% * 0.4217% (0.86 0.02 0.02) = 0.422% HG12 ILE 29 - HN LYS+ 81 2.778% * 0.3658% (0.74 0.02 0.02) = 0.366% QG2 ILE 29 - HN LYS+ 81 2.778% * 0.3223% (0.66 0.02 0.02) = 0.322% HG3 LYS+ 63 - HN LYS+ 81 2.778% * 0.2728% (0.55 0.02 0.02) = 0.273% QG2 VAL 99 - HN LYS+ 81 2.778% * 0.2728% (0.55 0.02 0.02) = 0.273% HD3 LYS+ 120 - HN LYS+ 81 2.778% * 0.2558% (0.52 0.02 0.02) = 0.256% QG2 VAL 62 - HN GLU- 45 2.778% * 0.2038% (0.07 0.11 0.02) = 0.204% HG12 ILE 29 - HN THR 106 2.778% * 0.1864% (0.38 0.02 0.02) = 0.186% QG2 VAL 62 - HN THR 106 2.778% * 0.1795% (0.36 0.02 0.02) = 0.179% QG2 ILE 29 - HN THR 106 2.778% * 0.1642% (0.33 0.02 0.02) = 0.164% HG3 LYS+ 63 - HN THR 106 2.778% * 0.1390% (0.28 0.02 0.02) = 0.139% QG2 VAL 99 - HN THR 106 2.778% * 0.1390% (0.28 0.02 0.02) = 0.139% HG LEU 74 - HN GLU- 45 2.778% * 0.1334% (0.06 0.09 0.02) = 0.133% HD3 LYS+ 120 - HN THR 106 2.778% * 0.1303% (0.26 0.02 0.02) = 0.130% HG3 LYS+ 63 - HN GLU- 45 2.778% * 0.1038% (0.06 0.08 0.02) = 0.104% QD1 ILE 100 - HN LYS+ 81 2.778% * 0.0680% (0.14 0.02 0.02) = 0.068% QG1 VAL 105 - HN GLU- 45 2.778% * 0.0426% (0.09 0.02 0.02) = 0.043% QD1 ILE 100 - HN THR 106 2.778% * 0.0347% (0.07 0.02 0.02) = 0.035% HG12 ILE 68 - HN GLU- 45 2.778% * 0.0325% (0.07 0.02 0.02) = 0.033% QG2 VAL 99 - HN GLU- 45 2.778% * 0.0275% (0.06 0.02 0.02) = 0.028% HD3 LYS+ 120 - HN GLU- 45 2.778% * 0.0258% (0.05 0.02 0.02) = 0.026% QD1 ILE 100 - HN GLU- 45 2.778% * 0.0069% (0.01 0.02 0.02) = 0.007% Peak 740 (1.44, 8.23, 118.79 ppm): 30 chemical-shift based assignments, quality = 0.372, support = 1.06, residual support = 0.545: HG LEU 74 - HN LYS+ 81 3.333% * 40.4530% (0.29 1.82 0.87) = 40.453% kept HG3 LYS+ 55 - HN LYS+ 81 3.333% * 20.2098% (0.77 0.34 0.02) = 20.210% kept HG LEU 74 - HN THR 106 3.333% * 13.5841% (0.15 1.20 0.68) = 13.584% kept QG2 THR 38 - HN LYS+ 81 3.333% * 6.0043% (0.17 0.46 0.02) = 6.004% kept HB3 LYS+ 60 - HN LYS+ 81 3.333% * 5.6967% (0.86 0.09 0.02) = 5.697% kept HD3 LYS+ 44 - HN GLU- 45 3.333% * 5.0201% (0.05 1.32 1.88) = 5.020% kept HG LEU 90 - HN LYS+ 81 3.333% * 1.3303% (0.86 0.02 0.02) = 1.330% kept HD3 LYS+ 113 - HN LYS+ 81 3.333% * 1.1565% (0.74 0.02 0.02) = 1.156% kept HD3 LYS+ 44 - HN LYS+ 81 3.333% * 0.7548% (0.49 0.02 0.02) = 0.755% HG3 LYS+ 108 - HN LYS+ 81 3.333% * 0.7548% (0.49 0.02 0.02) = 0.755% HG LEU 90 - HN THR 106 3.333% * 0.6778% (0.44 0.02 0.02) = 0.678% HB3 LYS+ 60 - HN THR 106 3.333% * 0.6778% (0.44 0.02 0.02) = 0.678% HG3 LYS+ 55 - HN THR 106 3.333% * 0.6092% (0.39 0.02 0.02) = 0.609% HD3 LYS+ 113 - HN THR 106 3.333% * 0.5893% (0.38 0.02 0.02) = 0.589% HG3 LYS+ 108 - HN THR 106 3.333% * 0.3846% (0.25 0.02 0.02) = 0.385% HD3 LYS+ 44 - HN THR 106 3.333% * 0.3846% (0.25 0.02 0.02) = 0.385% QB ALA 37 - HN LYS+ 81 3.333% * 0.2638% (0.17 0.02 0.02) = 0.264% HG LEU 74 - HN GLU- 45 3.333% * 0.2130% (0.03 0.09 0.02) = 0.213% QB ALA 42 - HN LYS+ 81 3.333% * 0.2057% (0.13 0.02 0.02) = 0.206% QG2 THR 38 - HN THR 106 3.333% * 0.1344% (0.09 0.02 0.02) = 0.134% QB ALA 37 - HN THR 106 3.333% * 0.1344% (0.09 0.02 0.02) = 0.134% HG LEU 90 - HN GLU- 45 3.333% * 0.1342% (0.09 0.02 0.02) = 0.134% HB3 LYS+ 60 - HN GLU- 45 3.333% * 0.1342% (0.09 0.02 0.02) = 0.134% HG3 LYS+ 55 - HN GLU- 45 3.333% * 0.1207% (0.08 0.02 0.02) = 0.121% HD3 LYS+ 113 - HN GLU- 45 3.333% * 0.1167% (0.08 0.02 0.02) = 0.117% QB ALA 42 - HN THR 106 3.333% * 0.1048% (0.07 0.02 0.02) = 0.105% HG3 LYS+ 108 - HN GLU- 45 3.333% * 0.0762% (0.05 0.02 0.02) = 0.076% QB ALA 37 - HN GLU- 45 3.333% * 0.0266% (0.02 0.02 0.02) = 0.027% QG2 THR 38 - HN GLU- 45 3.333% * 0.0266% (0.02 0.02 0.02) = 0.027% QB ALA 42 - HN GLU- 45 3.333% * 0.0208% (0.01 0.02 0.02) = 0.021% Peak 741 (7.56, 7.57, 118.56 ppm): 2 diagonal assignments: * HN VAL 65 - HN VAL 65 (0.94) kept HE21 GLN 16 - HE21 GLN 16 (0.67) kept Peak 742 (0.70, 7.57, 118.56 ppm): 24 chemical-shift based assignments, quality = 0.663, support = 2.7, residual support = 11.9: QG2 ILE 48 - HE21 GLN 16 4.167% * 35.9160% (0.68 4.24 20.19) = 35.916% kept HG LEU 67 - HE21 GLN 16 4.167% * 28.9218% (0.80 2.91 15.05) = 28.922% kept HG2 PRO 59 - HE21 GLN 16 4.167% * 12.2174% (0.80 1.21 0.75) = 12.217% kept QD1 ILE 19 - HE21 GLN 16 4.167% * 9.0337% (0.49 1.47 1.44) = 9.034% kept HG12 ILE 19 - HE21 GLN 16 4.167% * 3.4567% (0.39 0.70 1.44) = 3.457% kept QG2 VAL 40 - HE21 GLN 16 4.167% * 2.9666% (0.30 0.78 0.35) = 2.967% kept QG2 ILE 101 - HE21 GLN 16 4.167% * 2.2552% (0.75 0.24 0.46) = 2.255% kept QG2 VAL 94 - HN VAL 65 4.167% * 1.3590% (0.53 0.21 0.02) = 1.359% kept QD2 LEU 9 - HE21 GLN 16 4.167% * 0.8268% (0.16 0.41 0.02) = 0.827% HB2 LEU 9 - HE21 GLN 16 4.167% * 0.7851% (0.80 0.08 0.02) = 0.785% QG2 VAL 94 - HE21 GLN 16 4.167% * 0.4361% (0.43 0.08 0.02) = 0.436% HB2 LEU 9 - HN VAL 65 4.167% * 0.2477% (0.99 0.02 0.02) = 0.248% HG2 PRO 59 - HN VAL 65 4.167% * 0.2477% (0.99 0.02 0.02) = 0.248% HG LEU 67 - HN VAL 65 4.167% * 0.2449% (0.98 0.02 0.02) = 0.245% QG2 ILE 101 - HN VAL 65 4.167% * 0.2307% (0.92 0.02 0.02) = 0.231% QG2 ILE 48 - HN VAL 65 4.167% * 0.2087% (0.83 0.02 0.02) = 0.209% QD1 ILE 19 - HN VAL 65 4.167% * 0.1516% (0.61 0.02 0.02) = 0.152% HG12 ILE 19 - HN VAL 65 4.167% * 0.1216% (0.49 0.02 0.02) = 0.122% QG2 VAL 40 - HN VAL 65 4.167% * 0.0938% (0.37 0.02 0.02) = 0.094% HG2 LYS+ 120 - HN VAL 65 4.167% * 0.0771% (0.31 0.02 0.02) = 0.077% HG2 LYS+ 120 - HE21 GLN 16 4.167% * 0.0627% (0.25 0.02 0.15) = 0.063% QD2 LEU 9 - HN VAL 65 4.167% * 0.0495% (0.20 0.02 0.02) = 0.049% QD1 ILE 68 - HN VAL 65 4.167% * 0.0495% (0.20 0.02 0.02) = 0.049% QD1 ILE 68 - HE21 GLN 16 4.167% * 0.0402% (0.16 0.02 6.94) = 0.040% Peak 743 (2.00, 7.57, 118.56 ppm): 24 chemical-shift based assignments, quality = 0.412, support = 3.44, residual support = 105.2: HD3 PRO 52 - HE21 GLN 16 4.167% * 40.2843% (0.29 7.09 258.54) = 40.284% kept * HG2 GLU- 64 - HN VAL 65 4.167% * 20.8855% (0.65 1.63 1.95) = 20.886% kept HB2 LYS+ 44 - HE21 GLN 16 4.167% * 6.9957% (0.23 1.56 6.79) = 6.996% kept HB2 HIS+ 14 - HE21 GLN 16 4.167% * 5.6228% (0.68 0.42 2.43) = 5.623% kept HD3 PRO 52 - HN VAL 65 4.167% * 5.4586% (0.35 0.78 0.02) = 5.459% kept HG2 PRO 86 - HE21 GLN 16 4.167% * 4.9433% (0.73 0.34 0.02) = 4.943% kept HG2 PRO 116 - HE21 GLN 16 4.167% * 3.6568% (0.39 0.47 0.02) = 3.657% kept HB VAL 105 - HE21 GLN 16 4.167% * 3.3738% (0.65 0.26 0.02) = 3.374% kept HB3 GLU- 75 - HE21 GLN 16 4.167% * 3.3348% (0.20 0.86 0.02) = 3.335% kept HG2 GLU- 64 - HE21 GLN 16 4.167% * 1.8765% (0.52 0.18 0.02) = 1.877% kept HG3 PRO 104 - HE21 GLN 16 4.167% * 0.9486% (0.20 0.24 0.02) = 0.949% HG2 PRO 86 - HN VAL 65 4.167% * 0.3561% (0.90 0.02 0.02) = 0.356% HB2 HIS+ 14 - HN VAL 65 4.167% * 0.3316% (0.83 0.02 0.02) = 0.332% HB VAL 105 - HN VAL 65 4.167% * 0.3179% (0.80 0.02 0.02) = 0.318% HB2 LYS+ 108 - HN VAL 65 4.167% * 0.2883% (0.73 0.02 0.02) = 0.288% HB2 LYS+ 108 - HE21 GLN 16 4.167% * 0.2342% (0.59 0.02 0.38) = 0.234% HG2 PRO 116 - HN VAL 65 4.167% * 0.1933% (0.49 0.02 0.02) = 0.193% HB3 PRO 112 - HN VAL 65 4.167% * 0.1780% (0.45 0.02 0.02) = 0.178% HB2 PRO 112 - HN VAL 65 4.167% * 0.1490% (0.37 0.02 0.02) = 0.149% HB3 PRO 112 - HE21 GLN 16 4.167% * 0.1446% (0.36 0.02 0.02) = 0.145% HB2 PRO 112 - HE21 GLN 16 4.167% * 0.1211% (0.30 0.02 0.02) = 0.121% HB2 LYS+ 44 - HN VAL 65 4.167% * 0.1104% (0.28 0.02 0.02) = 0.110% HG3 PRO 104 - HN VAL 65 4.167% * 0.0990% (0.25 0.02 0.02) = 0.099% HB3 GLU- 75 - HN VAL 65 4.167% * 0.0957% (0.24 0.02 0.02) = 0.096% Peak 744 (7.39, 7.57, 118.56 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.81) kept Reference assignment not found: HN GLU- 64 - HN VAL 65 Peak 745 (4.19, 7.57, 118.56 ppm): 26 chemical-shift based assignments, quality = 0.859, support = 2.25, residual support = 33.3: * O HA GLU- 64 - HN VAL 65 3.846% * 76.4038% (1.00 10.0 1.66 1.95) = 76.404% kept HD3 PRO 52 - HE21 GLN 16 3.846% * 12.2234% (0.37 1.0 7.09 258.54) = 12.223% kept HA ASP- 82 - HE21 GLN 16 3.846% * 2.8199% (0.73 1.0 0.84 0.02) = 2.820% kept HB3 SER 49 - HE21 GLN 16 3.846% * 1.7582% (0.20 1.0 1.88 4.29) = 1.758% kept HA LYS+ 44 - HE21 GLN 16 3.846% * 1.6605% (0.22 1.0 1.67 6.79) = 1.660% kept HD3 PRO 52 - HN VAL 65 3.846% * 1.6563% (0.46 1.0 0.78 0.02) = 1.656% kept HA GLU- 64 - HE21 GLN 16 3.846% * 1.6351% (0.81 1.0 0.44 0.02) = 1.635% kept HA VAL 73 - HE21 GLN 16 3.846% * 1.0694% (0.18 1.0 1.26 1.72) = 1.069% kept HA GLU- 12 - HE21 GLN 16 3.846% * 0.0992% (0.23 1.0 0.10 0.02) = 0.099% HA MET 126 - HN VAL 65 3.846% * 0.0826% (0.90 1.0 0.02 0.02) = 0.083% HA ASP- 82 - HN VAL 65 3.846% * 0.0826% (0.90 1.0 0.02 0.02) = 0.083% HA MET 126 - HE21 GLN 16 3.846% * 0.0671% (0.73 1.0 0.02 0.02) = 0.067% HA GLU- 109 - HN VAL 65 3.846% * 0.0596% (0.65 1.0 0.02 0.02) = 0.060% HB3 HIS+ 14 - HN VAL 65 3.846% * 0.0522% (0.57 1.0 0.02 0.02) = 0.052% HA GLU- 109 - HE21 GLN 16 3.846% * 0.0484% (0.52 1.0 0.02 0.02) = 0.048% HB3 HIS+ 14 - HE21 GLN 16 3.846% * 0.0424% (0.46 1.0 0.02 2.43) = 0.042% HA ALA 11 - HN VAL 65 3.846% * 0.0413% (0.45 1.0 0.02 0.02) = 0.041% HA ALA 11 - HE21 GLN 16 3.846% * 0.0336% (0.36 1.0 0.02 0.02) = 0.034% HA GLU- 12 - HN VAL 65 3.846% * 0.0256% (0.28 1.0 0.02 0.02) = 0.026% HA LYS+ 44 - HN VAL 65 3.846% * 0.0245% (0.27 1.0 0.02 0.02) = 0.025% HB3 SER 49 - HN VAL 65 3.846% * 0.0230% (0.25 1.0 0.02 0.02) = 0.023% HA VAL 73 - HN VAL 65 3.846% * 0.0209% (0.23 1.0 0.02 0.02) = 0.021% HA LYS+ 110 - HN VAL 65 3.846% * 0.0205% (0.22 1.0 0.02 0.02) = 0.021% HA ALA 42 - HN VAL 65 3.846% * 0.0182% (0.20 1.0 0.02 0.02) = 0.018% HA LYS+ 110 - HE21 GLN 16 3.846% * 0.0167% (0.18 1.0 0.02 0.10) = 0.017% HA ALA 42 - HE21 GLN 16 3.846% * 0.0148% (0.16 1.0 0.02 0.02) = 0.015% Peak 746 (4.27, 7.57, 118.56 ppm): 34 chemical-shift based assignments, quality = 0.804, support = 1.89, residual support = 53.0: * O HA VAL 65 - HN VAL 65 2.941% * 56.8865% (1.00 10.0 1.22 1.60) = 56.887% kept HD3 PRO 52 - HE21 GLN 16 2.941% * 10.9133% (0.33 1.0 7.09 258.54) = 10.913% kept HA PRO 52 - HE21 GLN 16 2.941% * 9.1992% (0.80 1.0 2.46 258.54) = 9.199% kept HD3 PRO 59 - HE21 GLN 16 2.941% * 5.1869% (0.80 1.0 1.39 0.75) = 5.187% kept HA VAL 73 - HE21 GLN 16 2.941% * 3.0068% (0.51 1.0 1.26 1.72) = 3.007% kept HA LEU 90 - HE21 GLN 16 2.941% * 2.4794% (0.36 1.0 1.47 0.02) = 2.479% kept HA GLU- 75 - HE21 GLN 16 2.941% * 1.9179% (0.68 1.0 0.61 0.02) = 1.918% kept HA GLU- 18 - HE21 GLN 16 2.941% * 1.7175% (0.56 1.0 0.66 1.42) = 1.718% kept HA PRO 52 - HN VAL 65 2.941% * 1.6872% (0.99 1.0 0.37 0.02) = 1.687% kept HD3 PRO 52 - HN VAL 65 2.941% * 1.4788% (0.41 1.0 0.78 0.02) = 1.479% kept HA GLU- 56 - HE21 GLN 16 2.941% * 1.2304% (0.49 1.0 0.54 0.53) = 1.230% kept HA ARG+ 84 - HE21 GLN 16 2.941% * 1.0046% (0.81 1.0 0.27 0.02) = 1.005% kept HA PRO 59 - HE21 GLN 16 2.941% * 0.9591% (0.18 1.0 1.14 0.75) = 0.959% HA SER 85 - HE21 GLN 16 2.941% * 0.6235% (0.80 1.0 0.17 0.02) = 0.623% HA ALA 91 - HE21 GLN 16 2.941% * 0.4975% (0.80 1.0 0.13 0.02) = 0.497% HA THR 106 - HE21 GLN 16 2.941% * 0.2017% (0.52 1.0 0.08 0.02) = 0.202% HA ARG+ 84 - HN VAL 65 2.941% * 0.0927% (1.00 1.0 0.02 0.02) = 0.093% HD3 PRO 59 - HN VAL 65 2.941% * 0.0921% (0.99 1.0 0.02 0.02) = 0.092% HA SER 85 - HN VAL 65 2.941% * 0.0921% (0.99 1.0 0.02 0.02) = 0.092% HA ALA 91 - HN VAL 65 2.941% * 0.0911% (0.98 1.0 0.02 0.02) = 0.091% HA GLU- 75 - HN VAL 65 2.941% * 0.0776% (0.83 1.0 0.02 0.02) = 0.078% HA VAL 65 - HE21 GLN 16 2.941% * 0.0755% (0.81 1.0 0.02 0.02) = 0.075% HA GLU- 18 - HN VAL 65 2.941% * 0.0638% (0.69 1.0 0.02 0.02) = 0.064% HA THR 106 - HN VAL 65 2.941% * 0.0601% (0.65 1.0 0.02 0.02) = 0.060% HA VAL 73 - HN VAL 65 2.941% * 0.0589% (0.63 1.0 0.02 0.02) = 0.059% HA GLU- 56 - HN VAL 65 2.941% * 0.0563% (0.61 1.0 0.02 0.02) = 0.056% HA2 GLY 114 - HN VAL 65 2.941% * 0.0452% (0.49 1.0 0.02 0.02) = 0.045% HA LEU 90 - HN VAL 65 2.941% * 0.0417% (0.45 1.0 0.02 0.02) = 0.042% HA2 GLY 114 - HE21 GLN 16 2.941% * 0.0367% (0.39 1.0 0.02 0.02) = 0.037% HA HIS+ 4 - HN VAL 65 2.941% * 0.0349% (0.37 1.0 0.02 0.02) = 0.035% HA HIS+ 4 - HE21 GLN 16 2.941% * 0.0283% (0.30 1.0 0.02 0.02) = 0.028% HA LYS+ 108 - HN VAL 65 2.941% * 0.0232% (0.25 1.0 0.02 0.02) = 0.023% HA PRO 59 - HN VAL 65 2.941% * 0.0207% (0.22 1.0 0.02 0.02) = 0.021% HA LYS+ 108 - HE21 GLN 16 2.941% * 0.0188% (0.20 1.0 0.02 0.38) = 0.019% Peak 747 (2.10, 7.57, 118.56 ppm): 24 chemical-shift based assignments, quality = 0.839, support = 1.96, residual support = 36.4: * O HB VAL 65 - HN VAL 65 4.167% * 69.1303% (1.00 10.0 1.22 1.60) = 69.130% kept HD3 PRO 52 - HE21 GLN 16 4.167% * 13.5900% (0.34 1.0 7.09 258.54) = 13.590% kept HB2 LEU 43 - HE21 GLN 16 4.167% * 4.2750% (0.65 1.0 1.16 2.65) = 4.275% kept HB3 GLU- 75 - HE21 GLN 16 4.167% * 3.9250% (0.81 1.0 0.86 0.02) = 3.925% kept HB VAL 87 - HE21 GLN 16 4.167% * 2.5944% (0.81 1.0 0.57 0.02) = 2.594% kept HB3 LEU 43 - HE21 GLN 16 4.167% * 1.9484% (0.62 1.0 0.56 2.65) = 1.948% kept HD3 PRO 52 - HN VAL 65 4.167% * 1.8415% (0.42 1.0 0.78 0.02) = 1.841% kept HA1 GLY 58 - HE21 GLN 16 4.167% * 1.5013% (0.15 1.0 1.76 1.21) = 1.501% kept HB VAL 87 - HN VAL 65 4.167% * 0.1126% (1.00 1.0 0.02 0.02) = 0.113% HB3 GLU- 75 - HN VAL 65 4.167% * 0.1126% (1.00 1.0 0.02 0.02) = 0.113% HB VAL 125 - HN VAL 65 4.167% * 0.0943% (0.83 1.0 0.02 0.02) = 0.094% HB VAL 65 - HE21 GLN 16 4.167% * 0.0917% (0.81 1.0 0.02 0.02) = 0.092% HB2 LEU 43 - HN VAL 65 4.167% * 0.0904% (0.80 1.0 0.02 0.02) = 0.090% HB2 LYS+ 110 - HN VAL 65 4.167% * 0.0863% (0.76 1.0 0.02 0.02) = 0.086% HB3 LEU 43 - HN VAL 65 4.167% * 0.0863% (0.76 1.0 0.02 0.02) = 0.086% HG3 GLU- 56 - HN VAL 65 4.167% * 0.0820% (0.73 1.0 0.02 0.02) = 0.082% HD3 LYS+ 110 - HN VAL 65 4.167% * 0.0776% (0.69 1.0 0.02 0.02) = 0.078% HB VAL 125 - HE21 GLN 16 4.167% * 0.0766% (0.68 1.0 0.02 0.02) = 0.077% HB2 LYS+ 110 - HE21 GLN 16 4.167% * 0.0701% (0.62 1.0 0.02 0.10) = 0.070% HG3 GLU- 56 - HE21 GLN 16 4.167% * 0.0666% (0.59 1.0 0.02 0.53) = 0.067% HD3 LYS+ 110 - HE21 GLN 16 4.167% * 0.0630% (0.56 1.0 0.02 0.10) = 0.063% HB3 LYS+ 120 - HN VAL 65 4.167% * 0.0348% (0.31 1.0 0.02 0.02) = 0.035% HB3 LYS+ 120 - HE21 GLN 16 4.167% * 0.0283% (0.25 1.0 0.02 0.15) = 0.028% HA1 GLY 58 - HN VAL 65 4.167% * 0.0210% (0.19 1.0 0.02 0.02) = 0.021% Peak 748 (2.31, 7.57, 118.56 ppm): 12 chemical-shift based assignments, quality = 0.593, support = 3.84, residual support = 117.3: HD3 PRO 52 - HE21 GLN 16 8.333% * 45.0877% (0.46 7.09 258.54) = 45.088% kept * HG3 GLU- 64 - HN VAL 65 8.333% * 20.5167% (0.94 1.57 1.95) = 20.517% kept HA1 GLY 58 - HE21 GLN 16 8.333% * 10.4389% (0.43 1.76 1.21) = 10.439% kept HB3 PRO 86 - HE21 GLN 16 8.333% * 6.5860% (0.77 0.62 0.02) = 6.586% kept HD3 PRO 52 - HN VAL 65 8.333% * 6.1095% (0.57 0.78 0.02) = 6.109% kept HG3 GLU- 64 - HE21 GLN 16 8.333% * 4.6290% (0.77 0.44 0.02) = 4.629% kept HB2 TYR 83 - HE21 GLN 16 8.333% * 3.0422% (0.33 0.66 5.82) = 3.042% kept HB2 PRO 86 - HE21 GLN 16 8.333% * 2.8807% (0.56 0.37 0.02) = 2.881% kept HB3 PRO 86 - HN VAL 65 8.333% * 0.2608% (0.94 0.02 0.02) = 0.261% HB2 PRO 86 - HN VAL 65 8.333% * 0.1894% (0.69 0.02 0.02) = 0.189% HA1 GLY 58 - HN VAL 65 8.333% * 0.1457% (0.53 0.02 0.02) = 0.146% HB2 TYR 83 - HN VAL 65 8.333% * 0.1133% (0.41 0.02 0.02) = 0.113% Peak 749 (2.44, 8.21, 118.40 ppm): 5 chemical-shift based assignments, quality = 0.841, support = 2.6, residual support = 9.45: * HG3 GLU- 45 - HN GLU- 45 20.000% * 42.3366% (0.99 2.72 9.91) = 42.337% kept HG2 GLU- 45 - HN GLU- 45 20.000% * 34.5782% (0.79 2.77 9.91) = 34.578% kept HD3 PRO 52 - HN GLU- 45 20.000% * 22.6877% (0.66 2.19 8.08) = 22.688% kept HA1 GLY 58 - HN GLU- 45 20.000% * 0.2458% (0.78 0.02 0.02) = 0.246% HB2 MET 1 - HN GLU- 45 20.000% * 0.1517% (0.48 0.02 0.02) = 0.152% Peak 750 (0.94, 8.21, 118.40 ppm): 12 chemical-shift based assignments, quality = 0.819, support = 0.516, residual support = 0.123: QD1 LEU 17 - HN GLU- 45 8.333% * 38.1694% (0.98 0.77 0.29) = 38.169% kept HG12 ILE 29 - HN GLU- 45 8.333% * 20.2269% (0.89 0.45 0.02) = 20.227% kept QG2 VAL 73 - HN GLU- 45 8.333% * 14.8946% (0.56 0.53 0.02) = 14.895% kept QG2 ILE 29 - HN GLU- 45 8.333% * 12.8928% (0.79 0.32 0.02) = 12.893% kept QG2 VAL 62 - HN GLU- 45 8.333% * 4.9660% (0.86 0.11 0.02) = 4.966% kept HG LEU 74 - HN GLU- 45 8.333% * 3.1434% (0.66 0.09 0.02) = 3.143% kept HG3 LYS+ 63 - HN GLU- 45 8.333% * 2.5858% (0.68 0.08 0.02) = 2.586% kept QG1 VAL 105 - HN GLU- 45 8.333% * 0.9963% (0.99 0.02 0.02) = 0.996% HG12 ILE 68 - HN GLU- 45 8.333% * 0.7995% (0.79 0.02 0.02) = 0.800% QG2 VAL 99 - HN GLU- 45 8.333% * 0.6056% (0.60 0.02 0.02) = 0.606% HD3 LYS+ 120 - HN GLU- 45 8.333% * 0.5653% (0.56 0.02 0.02) = 0.565% QD1 ILE 100 - HN GLU- 45 8.333% * 0.1543% (0.15 0.02 0.02) = 0.154% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 751 (2.26, 8.21, 118.40 ppm): 7 chemical-shift based assignments, quality = 0.432, support = 2.02, residual support = 7.52: HD3 PRO 52 - HN GLU- 45 14.286% * 70.6511% (0.52 2.19 8.08) = 70.651% kept HB3 PRO 52 - HN GLU- 45 14.286% * 22.4112% (0.17 2.10 8.08) = 22.411% kept HG3 GLU- 75 - HN GLU- 45 14.286% * 3.7117% (0.34 0.18 0.02) = 3.712% kept HB VAL 80 - HN GLU- 45 14.286% * 1.1775% (0.95 0.02 0.02) = 1.178% kept HG2 GLU- 56 - HN GLU- 45 14.286% * 0.7893% (0.64 0.02 0.02) = 0.789% HG3 GLU- 10 - HN GLU- 45 14.286% * 0.7401% (0.60 0.02 0.02) = 0.740% HA1 GLY 58 - HN GLU- 45 14.286% * 0.5190% (0.42 0.02 0.02) = 0.519% Peak 752 (1.49, 8.21, 118.40 ppm): 8 chemical-shift based assignments, quality = 0.74, support = 0.942, residual support = 4.22: HG3 PRO 52 - HN GLU- 45 12.500% * 48.9799% (0.93 1.20 8.08) = 48.980% kept HB2 LYS+ 72 - HN GLU- 45 12.500% * 22.8070% (0.68 0.77 0.60) = 22.807% kept HG3 LYS+ 72 - HN GLU- 45 12.500% * 19.4734% (0.56 0.79 0.60) = 19.473% kept HG LEU 43 - HN GLU- 45 12.500% * 5.5322% (0.27 0.46 0.02) = 5.532% kept HB3 LEU 67 - HN GLU- 45 12.500% * 1.0912% (0.25 0.10 0.02) = 1.091% kept HG LEU 74 - HN GLU- 45 12.500% * 0.8983% (0.22 0.09 0.02) = 0.898% QB ALA 70 - HN GLU- 45 12.500% * 0.6930% (0.79 0.02 0.02) = 0.693% HD3 LYS+ 108 - HN GLU- 45 12.500% * 0.5249% (0.60 0.02 0.02) = 0.525% Peak 753 (7.81, 8.21, 118.40 ppm): 7 chemical-shift based assignments, quality = 0.401, support = 2.61, residual support = 7.0: T HE22 GLN 16 - HN GLU- 45 14.286% * 42.3775% (0.48 10.00 2.70 9.09) = 42.378% kept * T HN THR 46 - HN GLU- 45 14.286% * 29.6975% (0.34 10.00 3.13 3.42) = 29.697% kept T HE21 GLN 16 - HN GLU- 45 14.286% * 23.4027% (0.27 10.00 2.26 9.09) = 23.403% kept T HN ALA 93 - HN GLU- 45 14.286% * 3.9392% (0.89 10.00 0.10 0.02) = 3.939% kept HN LYS+ 63 - HN GLU- 45 14.286% * 0.4642% (0.41 1.00 0.26 0.02) = 0.464% HN LYS+ 55 - HN GLU- 45 14.286% * 0.0863% (0.98 1.00 0.02 0.02) = 0.086% HN VAL 87 - HN GLU- 45 14.286% * 0.0327% (0.37 1.00 0.02 0.02) = 0.033% Peak 754 (7.93, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.981, support = 2.7, residual support = 9.09: T HE22 GLN 16 - HN GLU- 45 50.000% * 99.9776% (0.98 10.00 2.70 9.09) = 99.978% kept HN LYS+ 72 - HN GLU- 45 50.000% * 0.0224% (0.22 1.00 0.02 0.60) = 0.022% Peak 755 (2.02, 8.21, 118.40 ppm): 17 chemical-shift based assignments, quality = 0.777, support = 2.7, residual support = 9.14: O HB3 GLU- 45 - HN GLU- 45 5.882% * 71.1015% (0.91 10.0 2.72 9.91) = 71.102% kept O HB2 GLU- 45 - HN GLU- 45 5.882% * 17.1481% (0.22 10.0 3.12 9.91) = 17.148% kept * HB2 LYS+ 44 - HN GLU- 45 5.882% * 8.0025% (0.99 1.0 2.08 1.88) = 8.002% kept HD3 PRO 52 - HN GLU- 45 5.882% * 3.0984% (0.36 1.0 2.19 8.08) = 3.098% kept HB2 PRO 112 - HN GLU- 45 5.882% * 0.0755% (0.97 1.0 0.02 0.02) = 0.075% HB3 PRO 112 - HN GLU- 45 5.882% * 0.0729% (0.93 1.0 0.02 0.02) = 0.073% HG2 PRO 116 - HN GLU- 45 5.882% * 0.0711% (0.91 1.0 0.02 0.02) = 0.071% HG2 GLU- 64 - HN GLU- 45 5.882% * 0.0617% (0.79 1.0 0.02 0.02) = 0.062% HB3 GLU- 107 - HN GLU- 45 5.882% * 0.0617% (0.79 1.0 0.02 0.02) = 0.062% HB VAL 105 - HN GLU- 45 5.882% * 0.0498% (0.64 1.0 0.02 0.02) = 0.050% HB3 LYS+ 110 - HN GLU- 45 5.882% * 0.0498% (0.64 1.0 0.02 0.02) = 0.050% HB2 HIS+ 14 - HN GLU- 45 5.882% * 0.0467% (0.60 1.0 0.02 0.02) = 0.047% HG2 PRO 86 - HN GLU- 45 5.882% * 0.0405% (0.52 1.0 0.02 0.02) = 0.041% HB VAL 62 - HN GLU- 45 5.882% * 0.0345% (0.44 1.0 0.02 0.02) = 0.035% HB3 GLU- 75 - HN GLU- 45 5.882% * 0.0344% (0.44 1.0 0.02 0.02) = 0.034% HG3 PRO 86 - HN GLU- 45 5.882% * 0.0317% (0.41 1.0 0.02 0.02) = 0.032% HB3 GLU- 10 - HN GLU- 45 5.882% * 0.0192% (0.25 1.0 0.02 0.02) = 0.019% Peak 756 (4.51, 8.28, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 757 (1.47, 8.28, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. 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): 5 chemical-shift based assignments, quality = 0.813, support = 2.61, residual support = 9.45: * HG2 GLU- 45 - HN GLU- 45 20.000% * 43.1698% (0.96 2.77 9.91) = 43.170% kept HG3 GLU- 45 - HN GLU- 45 20.000% * 33.8902% (0.77 2.72 9.91) = 33.890% kept HD3 PRO 52 - HN GLU- 45 20.000% * 22.4298% (0.63 2.19 8.08) = 22.430% kept HB2 MET 1 - HN GLU- 45 20.000% * 0.2703% (0.83 0.02 0.02) = 0.270% HA1 GLY 58 - HN GLU- 45 20.000% * 0.2400% (0.74 0.02 0.02) = 0.240% Peak 760 (7.83, 8.22, 118.42 ppm): 6 chemical-shift based assignments, quality = 0.483, support = 2.52, residual support = 8.87: T HE22 GLN 16 - HN GLU- 45 16.667% * 70.5499% (0.58 10.00 2.70 9.09) = 70.550% kept T HE21 GLN 16 - HN GLU- 45 16.667% * 26.9726% (0.22 10.00 2.26 9.09) = 26.973% kept HN LYS+ 63 - HN GLU- 45 16.667% * 1.4953% (0.95 1.00 0.26 0.02) = 1.495% kept T HN ALA 93 - HN GLU- 45 16.667% * 0.9054% (0.15 10.00 0.10 0.02) = 0.905% HN LYS+ 55 - HN GLU- 45 16.667% * 0.0478% (0.39 1.00 0.02 0.02) = 0.048% HD22 ASN 89 - HN GLU- 45 16.667% * 0.0290% (0.24 1.00 0.02 0.02) = 0.029% Reference assignment not found: HN LYS+ 44 - HN GLU- 45 Peak 761 (0.93, 8.22, 118.42 ppm): 15 chemical-shift based assignments, quality = 0.751, support = 0.519, residual support = 0.122: QD1 LEU 17 - HN GLU- 45 6.667% * 37.8151% (0.95 0.77 0.29) = 37.815% kept QG2 VAL 73 - HN GLU- 45 6.667% * 17.7847% (0.66 0.53 0.02) = 17.785% kept HG12 ILE 29 - HN GLU- 45 6.667% * 17.7732% (0.77 0.45 0.02) = 17.773% kept QG2 ILE 29 - HN GLU- 45 6.667% * 10.8846% (0.66 0.32 0.02) = 10.885% kept QG2 VAL 62 - HN GLU- 45 6.667% * 4.3057% (0.73 0.11 0.02) = 4.306% kept HG LEU 74 - HN GLU- 45 6.667% * 3.0535% (0.63 0.09 0.02) = 3.053% kept HG13 ILE 68 - HN GLU- 45 6.667% * 2.7520% (0.17 0.32 0.02) = 2.752% kept HG3 LYS+ 63 - HN GLU- 45 6.667% * 2.0974% (0.54 0.08 0.02) = 2.097% kept QG1 VAL 105 - HN GLU- 45 6.667% * 0.9740% (0.95 0.02 0.02) = 0.974% QG2 VAL 99 - HN GLU- 45 6.667% * 0.7136% (0.69 0.02 0.02) = 0.714% HG12 ILE 68 - HN GLU- 45 6.667% * 0.6750% (0.66 0.02 0.02) = 0.675% HD3 LYS+ 120 - HN GLU- 45 6.667% * 0.6750% (0.66 0.02 0.02) = 0.675% QD1 ILE 100 - HN GLU- 45 6.667% * 0.1726% (0.17 0.02 0.02) = 0.173% HG2 LYS+ 78 - HN GLU- 45 6.667% * 0.1721% (0.17 0.02 0.02) = 0.172% QG2 VAL 87 - HN GLU- 45 6.667% * 0.1516% (0.15 0.02 0.02) = 0.152% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 762 (1.49, 8.22, 118.42 ppm): 8 chemical-shift based assignments, quality = 0.612, support = 0.953, residual support = 4.49: HG3 PRO 52 - HN GLU- 45 12.500% * 52.6779% (0.80 1.20 8.08) = 52.678% kept HB2 LYS+ 72 - HN GLU- 45 12.500% * 21.2771% (0.50 0.77 0.60) = 21.277% kept HG3 LYS+ 72 - HN GLU- 45 12.500% * 17.2236% (0.39 0.79 0.60) = 17.224% kept HG LEU 43 - HN GLU- 45 12.500% * 4.2443% (0.17 0.46 0.02) = 4.244% kept HB3 LEU 67 - HN GLU- 45 12.500% * 2.0005% (0.36 0.10 0.02) = 2.001% kept HG LEU 74 - HN GLU- 45 12.500% * 1.1309% (0.22 0.09 0.02) = 1.131% kept QB ALA 70 - HN GLU- 45 12.500% * 0.9731% (0.88 0.02 0.02) = 0.973% HD3 LYS+ 108 - HN GLU- 45 12.500% * 0.4726% (0.43 0.02 0.02) = 0.473% Peak 763 (4.22, 8.22, 118.42 ppm): 17 chemical-shift based assignments, quality = 0.235, support = 1.63, residual support = 3.01: O HA LYS+ 44 - HN GLU- 45 5.882% * 68.2911% (0.18 10.0 1.63 1.88) = 68.291% kept HD3 PRO 52 - HN GLU- 45 5.882% * 21.3278% (0.42 1.0 2.19 8.08) = 21.328% kept HA VAL 73 - HN GLU- 45 5.882% * 6.1424% (0.32 1.0 0.83 0.02) = 6.142% kept HB3 SER 49 - HN GLU- 45 5.882% * 0.4395% (0.96 1.0 0.02 0.02) = 0.439% HA LYS+ 110 - HN GLU- 45 5.882% * 0.4385% (0.95 1.0 0.02 0.02) = 0.438% HA GLU- 12 - HN GLU- 45 5.882% * 0.4385% (0.95 1.0 0.02 0.02) = 0.438% HA ALA 42 - HN GLU- 45 5.882% * 0.4356% (0.95 1.0 0.02 0.02) = 0.436% HA ALA 11 - HN GLU- 45 5.882% * 0.4057% (0.88 1.0 0.02 0.02) = 0.406% HB3 HIS+ 14 - HN GLU- 45 5.882% * 0.3671% (0.80 1.0 0.02 0.02) = 0.367% HA GLU- 109 - HN GLU- 45 5.882% * 0.3358% (0.73 1.0 0.02 0.02) = 0.336% HA SER 49 - HN GLU- 45 5.882% * 0.3191% (0.69 1.0 0.02 0.02) = 0.319% HA GLU- 54 - HN GLU- 45 5.882% * 0.3019% (0.66 1.0 0.02 0.02) = 0.302% HA HIS+ 8 - HN GLU- 45 5.882% * 0.2488% (0.54 1.0 0.02 0.02) = 0.249% HA ASP- 82 - HN GLU- 45 5.882% * 0.2139% (0.47 1.0 0.02 0.02) = 0.214% HA GLU- 64 - HN GLU- 45 5.882% * 0.1096% (0.24 1.0 0.02 0.02) = 0.110% HA PRO 59 - HN GLU- 45 5.882% * 0.0978% (0.21 1.0 0.02 0.02) = 0.098% HA LYS+ 108 - HN GLU- 45 5.882% * 0.0870% (0.19 1.0 0.02 0.02) = 0.087% Peak 764 (2.02, 8.22, 118.42 ppm): 17 chemical-shift based assignments, quality = 0.777, support = 2.73, residual support = 9.23: O HB3 GLU- 45 - HN GLU- 45 5.882% * 68.0963% (0.94 10.0 2.72 9.91) = 68.096% kept * O HB2 GLU- 45 - HN GLU- 45 5.882% * 21.4423% (0.29 10.0 3.12 9.91) = 21.442% kept HB2 LYS+ 44 - HN GLU- 45 5.882% * 7.0750% (0.94 1.0 2.08 1.88) = 7.075% kept HD3 PRO 52 - HN GLU- 45 5.882% * 2.8092% (0.35 1.0 2.19 8.08) = 2.809% kept HB2 PRO 112 - HN GLU- 45 5.882% * 0.0641% (0.88 1.0 0.02 0.02) = 0.064% HB3 GLU- 107 - HN GLU- 45 5.882% * 0.0623% (0.86 1.0 0.02 0.02) = 0.062% HB3 PRO 112 - HN GLU- 45 5.882% * 0.0603% (0.83 1.0 0.02 0.02) = 0.060% HG2 PRO 116 - HN GLU- 45 5.882% * 0.0580% (0.80 1.0 0.02 0.02) = 0.058% HB3 LYS+ 110 - HN GLU- 45 5.882% * 0.0531% (0.73 1.0 0.02 0.02) = 0.053% HG2 GLU- 64 - HN GLU- 45 5.882% * 0.0477% (0.66 1.0 0.02 0.02) = 0.048% HB VAL 62 - HN GLU- 45 5.882% * 0.0393% (0.54 1.0 0.02 0.02) = 0.039% HB VAL 105 - HN GLU- 45 5.882% * 0.0366% (0.50 1.0 0.02 0.02) = 0.037% HG3 PRO 86 - HN GLU- 45 5.882% * 0.0366% (0.50 1.0 0.02 0.02) = 0.037% HB2 HIS+ 14 - HN GLU- 45 5.882% * 0.0338% (0.47 1.0 0.02 0.02) = 0.034% HB3 GLU- 75 - HN GLU- 45 5.882% * 0.0331% (0.46 1.0 0.02 0.02) = 0.033% HG2 PRO 86 - HN GLU- 45 5.882% * 0.0286% (0.39 1.0 0.02 0.02) = 0.029% HB3 GLU- 10 - HN GLU- 45 5.882% * 0.0237% (0.33 1.0 0.02 0.02) = 0.024% Peak 765 (2.25, 8.22, 118.42 ppm): 8 chemical-shift based assignments, quality = 0.415, support = 2.01, residual support = 7.47: HD3 PRO 52 - HN GLU- 45 12.500% * 65.8123% (0.50 2.19 8.08) = 65.812% kept HB3 PRO 52 - HN GLU- 45 12.500% * 26.6125% (0.21 2.10 8.08) = 26.612% kept HG3 GLU- 75 - HN GLU- 45 12.500% * 4.1786% (0.39 0.18 0.02) = 4.179% kept HB VAL 80 - HN GLU- 45 12.500% * 1.1297% (0.95 0.02 0.02) = 1.130% kept HG2 GLU- 56 - HN GLU- 45 12.500% * 0.8276% (0.69 0.02 0.02) = 0.828% HG3 GLU- 10 - HN GLU- 45 12.500% * 0.7829% (0.66 0.02 0.02) = 0.783% HA1 GLY 58 - HN GLU- 45 12.500% * 0.4805% (0.40 0.02 0.02) = 0.481% HG3 MET 118 - HN GLU- 45 12.500% * 0.1759% (0.15 0.02 0.02) = 0.176% Peak 766 (4.14, 8.12, 118.45 ppm): 14 chemical-shift based assignments, quality = 0.907, support = 2.65, residual support = 15.1: * O HB2 SER 88 - HN SER 88 7.143% * 89.5532% (0.99 10.0 2.71 9.22) = 89.553% kept HD3 PRO 52 - HN SER 88 7.143% * 3.4026% (0.49 1.0 1.53 5.75) = 3.403% kept HD3 PRO 52 - HE22 GLN 16 7.143% * 2.5276% (0.14 1.0 3.97 258.54) = 2.528% kept HA LYS+ 44 - HE22 GLN 16 7.143% * 1.7182% (0.13 1.0 2.85 6.79) = 1.718% kept HD2 PRO 59 - HE22 GLN 16 7.143% * 1.1607% (0.22 1.0 1.18 0.75) = 1.161% kept HA2 GLY 71 - HE22 GLN 16 7.143% * 0.5052% (0.26 1.0 0.43 0.02) = 0.505% HA ARG+ 53 - HE22 GLN 16 7.143% * 0.4756% (0.09 1.0 1.20 0.15) = 0.476% HB2 SER 88 - HE22 GLN 16 7.143% * 0.4104% (0.28 1.0 0.32 0.12) = 0.410% HA2 GLY 71 - HN SER 88 7.143% * 0.0827% (0.91 1.0 0.02 0.02) = 0.083% HD2 PRO 59 - HN SER 88 7.143% * 0.0684% (0.75 1.0 0.02 0.02) = 0.068% HA LYS+ 44 - HN SER 88 7.143% * 0.0421% (0.46 1.0 0.02 0.02) = 0.042% HA ARG+ 53 - HN SER 88 7.143% * 0.0276% (0.30 1.0 0.02 0.02) = 0.028% HB THR 106 - HN SER 88 7.143% * 0.0199% (0.22 1.0 0.02 0.02) = 0.020% HB THR 106 - HE22 GLN 16 7.143% * 0.0057% (0.06 1.0 0.02 0.02) = 0.006% Peak 767 (3.88, 8.12, 118.45 ppm): 24 chemical-shift based assignments, quality = 0.488, support = 1.86, residual support = 15.4: * O HA VAL 87 - HN SER 88 4.167% * 43.6169% (0.52 10.0 1.81 4.31) = 43.617% kept O HB3 SER 88 - HN SER 88 4.167% * 38.6264% (0.44 10.0 1.88 9.22) = 38.626% kept HD3 PRO 52 - HN SER 88 4.167% * 4.8318% (0.68 1.0 1.53 5.75) = 4.832% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 3.5894% (0.19 1.0 3.97 258.54) = 3.589% kept HD2 PRO 116 - HN SER 88 4.167% * 2.9053% (0.98 1.0 0.64 0.13) = 2.905% kept HA LYS+ 44 - HE22 GLN 16 4.167% * 2.6785% (0.20 1.0 2.85 6.79) = 2.679% kept HD2 PRO 86 - HN SER 88 4.167% * 1.6752% (0.97 1.0 0.37 0.02) = 1.675% kept HA ILE 48 - HE22 GLN 16 4.167% * 1.0994% (0.11 1.0 2.24 20.19) = 1.099% kept HB3 SER 88 - HE22 GLN 16 4.167% * 0.2253% (0.13 1.0 0.38 0.12) = 0.225% HB3 SER 77 - HE22 GLN 16 4.167% * 0.1406% (0.07 1.0 0.45 1.26) = 0.141% HB2 SER 77 - HE22 GLN 16 4.167% * 0.1021% (0.05 1.0 0.45 1.26) = 0.102% HA VAL 125 - HN SER 88 4.167% * 0.0913% (0.98 1.0 0.02 0.02) = 0.091% HA VAL 87 - HE22 GLN 16 4.167% * 0.0836% (0.15 1.0 0.12 0.02) = 0.084% HB2 SER 85 - HN SER 88 4.167% * 0.0794% (0.85 1.0 0.02 0.02) = 0.079% HA LYS+ 44 - HN SER 88 4.167% * 0.0656% (0.71 1.0 0.02 0.02) = 0.066% HA ILE 48 - HN SER 88 4.167% * 0.0343% (0.37 1.0 0.02 0.02) = 0.034% HD2 PRO 116 - HE22 GLN 16 4.167% * 0.0262% (0.28 1.0 0.02 0.02) = 0.026% HA VAL 125 - HE22 GLN 16 4.167% * 0.0262% (0.28 1.0 0.02 0.02) = 0.026% HD2 PRO 86 - HE22 GLN 16 4.167% * 0.0257% (0.28 1.0 0.02 0.02) = 0.026% HB2 SER 85 - HE22 GLN 16 4.167% * 0.0227% (0.24 1.0 0.02 0.02) = 0.023% HB3 SER 77 - HN SER 88 4.167% * 0.0221% (0.24 1.0 0.02 0.02) = 0.022% HB2 SER 77 - HN SER 88 4.167% * 0.0160% (0.17 1.0 0.02 0.02) = 0.016% HD3 PRO 86 - HN SER 88 4.167% * 0.0124% (0.13 1.0 0.02 0.02) = 0.012% HD3 PRO 86 - HE22 GLN 16 4.167% * 0.0035% (0.04 1.0 0.02 0.02) = 0.004% Peak 768 (8.11, 8.12, 118.45 ppm): 2 diagonal assignments: * HN SER 88 - HN SER 88 (0.93) kept HE22 GLN 16 - HE22 GLN 16 (0.09) kept Peak 769 (7.79, 8.12, 118.45 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.11) kept Reference assignment not found: HN VAL 87 - HN SER 88 Peak 770 (4.78, 8.12, 118.45 ppm): 12 chemical-shift based assignments, quality = 0.62, support = 1.59, residual support = 14.6: HA ASN 15 - HE22 GLN 16 8.333% * 27.5729% (0.28 3.39 7.29) = 27.573% kept HA PRO 116 - HN SER 88 8.333% * 19.3323% (0.98 0.68 0.13) = 19.332% kept HA ASP- 115 - HN SER 88 8.333% * 18.6009% (0.97 0.67 0.12) = 18.601% kept HA ASN 15 - HN SER 88 8.333% * 14.4630% (0.99 0.51 0.02) = 14.463% kept HD3 PRO 52 - HN SER 88 8.333% * 6.3304% (0.14 1.53 5.75) = 6.330% kept HA ASP- 115 - HE22 GLN 16 8.333% * 4.7302% (0.28 0.59 0.02) = 4.730% kept HD3 PRO 52 - HE22 GLN 16 8.333% * 4.7026% (0.04 3.97 258.54) = 4.703% kept HA PRO 116 - HE22 GLN 16 8.333% * 1.7626% (0.28 0.22 0.02) = 1.763% kept HA VAL 40 - HE22 GLN 16 8.333% * 1.3203% (0.04 1.05 0.35) = 1.320% kept HA LYS+ 113 - HE22 GLN 16 8.333% * 0.5880% (0.25 0.08 0.02) = 0.588% HA LYS+ 113 - HN SER 88 8.333% * 0.5091% (0.88 0.02 0.02) = 0.509% HA VAL 40 - HN SER 88 8.333% * 0.0876% (0.15 0.02 0.02) = 0.088% Peak 771 (4.39, 8.12, 118.45 ppm): 28 chemical-shift based assignments, quality = 0.899, support = 2.62, residual support = 12.9: * O HA SER 88 - HN SER 88 3.571% * 89.5804% (0.99 10.0 2.77 9.22) = 89.580% kept HD3 PRO 52 - HN SER 88 3.571% * 2.2660% (0.33 1.0 1.53 5.75) = 2.266% kept HD3 PRO 52 - HE22 GLN 16 3.571% * 1.6833% (0.09 1.0 3.97 258.54) = 1.683% kept HA VAL 73 - HE22 GLN 16 3.571% * 1.5079% (0.27 1.0 1.21 1.72) = 1.508% kept HA TRP 51 - HE22 GLN 16 3.571% * 1.4621% (0.24 1.0 1.36 6.21) = 1.462% kept HA HIS+ 14 - HE22 GLN 16 3.571% * 0.6823% (0.11 1.0 1.42 2.43) = 0.682% HA THR 38 - HE22 GLN 16 3.571% * 0.6374% (0.11 1.0 1.32 1.97) = 0.637% HA SER 88 - HE22 GLN 16 3.571% * 0.4919% (0.28 1.0 0.38 0.12) = 0.492% HA LYS+ 60 - HE22 GLN 16 3.571% * 0.4296% (0.14 1.0 0.69 0.12) = 0.430% HA ASN 57 - HE22 GLN 16 3.571% * 0.2938% (0.17 1.0 0.38 0.02) = 0.294% HA ALA 37 - HE22 GLN 16 3.571% * 0.1630% (0.16 1.0 0.22 0.02) = 0.163% HA LYS+ 66 - HE22 GLN 16 3.571% * 0.1556% (0.06 1.0 0.61 0.02) = 0.156% HA2 GLY 26 - HE22 GLN 16 3.571% * 0.0980% (0.04 1.0 0.50 1.01) = 0.098% HA VAL 73 - HN SER 88 3.571% * 0.0869% (0.96 1.0 0.02 0.02) = 0.087% HA TRP 51 - HN SER 88 3.571% * 0.0748% (0.82 1.0 0.02 0.02) = 0.075% HA ASN 57 - HN SER 88 3.571% * 0.0543% (0.60 1.0 0.02 0.02) = 0.054% HA ALA 37 - HN SER 88 3.571% * 0.0507% (0.56 1.0 0.02 0.02) = 0.051% HA CYS 121 - HE22 GLN 16 3.571% * 0.0489% (0.06 1.0 0.19 0.02) = 0.049% HA LYS+ 60 - HN SER 88 3.571% * 0.0436% (0.48 1.0 0.02 0.02) = 0.044% HA THR 24 - HN SER 88 3.571% * 0.0368% (0.41 1.0 0.02 0.02) = 0.037% HA HIS+ 14 - HN SER 88 3.571% * 0.0336% (0.37 1.0 0.02 0.02) = 0.034% HA THR 38 - HN SER 88 3.571% * 0.0336% (0.37 1.0 0.02 0.02) = 0.034% HB3 HIS+ 4 - HN SER 88 3.571% * 0.0199% (0.22 1.0 0.02 0.02) = 0.020% HA CYS 121 - HN SER 88 3.571% * 0.0177% (0.19 1.0 0.02 0.02) = 0.018% HA LYS+ 66 - HN SER 88 3.571% * 0.0177% (0.19 1.0 0.02 0.02) = 0.018% HA2 GLY 26 - HN SER 88 3.571% * 0.0138% (0.15 1.0 0.02 0.02) = 0.014% HA THR 24 - HE22 GLN 16 3.571% * 0.0105% (0.12 1.0 0.02 2.43) = 0.011% HB3 HIS+ 4 - HE22 GLN 16 3.571% * 0.0057% (0.06 1.0 0.02 0.02) = 0.006% Peak 772 (4.90, 8.12, 118.45 ppm): 10 chemical-shift based assignments, quality = 0.181, support = 1.76, residual support = 8.61: HA ALA 33 - HE22 GLN 16 10.000% * 49.6313% (0.19 2.30 14.39) = 49.631% kept HA SER 69 - HE22 GLN 16 10.000% * 25.0214% (0.11 2.12 5.60) = 25.021% kept HA GLN 102 - HE22 GLN 16 10.000% * 10.9075% (0.19 0.50 0.11) = 10.908% kept HA HIS+ 98 - HE22 GLN 16 10.000% * 5.6828% (0.15 0.34 0.02) = 5.683% kept HA ILE 19 - HE22 GLN 16 10.000% * 3.3234% (0.06 0.53 1.44) = 3.323% kept HA GLN 102 - HN SER 88 10.000% * 1.5091% (0.68 0.02 0.02) = 1.509% kept HA ALA 33 - HN SER 88 10.000% * 1.5091% (0.68 0.02 0.02) = 1.509% kept HA HIS+ 98 - HN SER 88 10.000% * 1.1559% (0.52 0.02 0.02) = 1.156% kept HA SER 69 - HN SER 88 10.000% * 0.8246% (0.37 0.02 0.02) = 0.825% HA ILE 19 - HN SER 88 10.000% * 0.4348% (0.19 0.02 0.02) = 0.435% Peak 773 (0.91, 8.12, 118.45 ppm): 34 chemical-shift based assignments, quality = 0.461, support = 2.22, residual support = 6.07: * QG2 VAL 87 - HN SER 88 2.941% * 31.1310% (0.91 2.64 4.31) = 31.131% kept HG13 ILE 68 - HE22 GLN 16 2.941% * 11.7283% (0.27 3.39 6.94) = 11.728% kept QD1 LEU 67 - HE22 GLN 16 2.941% * 9.5800% (0.25 2.92 15.05) = 9.580% kept QG1 VAL 47 - HE22 GLN 16 2.941% * 6.8394% (0.24 2.24 6.91) = 6.839% kept HG LEU 74 - HE22 GLN 16 2.941% * 6.5309% (0.17 3.03 12.10) = 6.531% kept QD1 ILE 100 - HN SER 88 2.941% * 4.9017% (0.40 0.95 0.98) = 4.902% kept QD1 LEU 17 - HE22 GLN 16 2.941% * 3.2890% (0.08 3.23 22.84) = 3.289% kept QG1 VAL 80 - HE22 GLN 16 2.941% * 3.1062% (0.12 2.06 8.35) = 3.106% kept HG2 LYS+ 78 - HE22 GLN 16 2.941% * 3.0655% (0.27 0.89 0.37) = 3.065% kept HD3 LYS+ 120 - HN SER 88 2.941% * 3.0239% (0.79 0.30 0.02) = 3.024% kept HG LEU 74 - HN SER 88 2.941% * 2.9894% (0.58 0.40 0.02) = 2.989% kept QG2 VAL 87 - HE22 GLN 16 2.941% * 2.9612% (0.26 0.88 0.02) = 2.961% kept QG2 VAL 73 - HE22 GLN 16 2.941% * 2.3728% (0.23 0.81 1.72) = 2.373% kept QG2 VAL 99 - HE22 GLN 16 2.941% * 2.0644% (0.22 0.74 0.61) = 2.064% kept QD1 ILE 100 - HE22 GLN 16 2.941% * 1.6108% (0.11 1.09 0.38) = 1.611% kept QG2 VAL 47 - HE22 GLN 16 2.941% * 1.1914% (0.04 2.11 6.91) = 1.191% kept QG2 VAL 105 - HE22 GLN 16 2.941% * 0.7656% (0.23 0.26 0.02) = 0.766% QG1 VAL 122 - HE22 GLN 16 2.941% * 0.4386% (0.08 0.43 0.02) = 0.439% HD3 LYS+ 120 - HE22 GLN 16 2.941% * 0.2517% (0.23 0.09 0.15) = 0.252% HG13 ILE 68 - HN SER 88 2.941% * 0.2419% (0.93 0.02 0.02) = 0.242% HG2 LYS+ 78 - HN SER 88 2.941% * 0.2419% (0.93 0.02 0.02) = 0.242% QD1 LEU 67 - HN SER 88 2.941% * 0.2293% (0.88 0.02 0.02) = 0.229% QG1 VAL 105 - HE22 GLN 16 2.941% * 0.2256% (0.07 0.25 0.02) = 0.226% QG1 VAL 47 - HN SER 88 2.941% * 0.2136% (0.82 0.02 0.02) = 0.214% QG2 VAL 105 - HN SER 88 2.941% * 0.2047% (0.79 0.02 0.02) = 0.205% QG2 VAL 73 - HN SER 88 2.941% * 0.2047% (0.79 0.02 0.02) = 0.205% QG2 VAL 99 - HN SER 88 2.941% * 0.1954% (0.75 0.02 0.02) = 0.195% QG1 VAL 80 - HN SER 88 2.941% * 0.1051% (0.41 0.02 0.02) = 0.105% QG1 VAL 122 - HN SER 88 2.941% * 0.0711% (0.27 0.02 0.02) = 0.071% QD1 LEU 17 - HN SER 88 2.941% * 0.0711% (0.27 0.02 0.02) = 0.071% QG1 VAL 105 - HN SER 88 2.941% * 0.0638% (0.25 0.02 0.02) = 0.064% QG2 VAL 125 - HN SER 88 2.941% * 0.0395% (0.15 0.02 0.02) = 0.039% QG2 VAL 47 - HN SER 88 2.941% * 0.0395% (0.15 0.02 0.02) = 0.039% QG2 VAL 125 - HE22 GLN 16 2.941% * 0.0113% (0.04 0.02 0.02) = 0.011% Peak 774 (7.90, 7.90, 118.11 ppm): 3 diagonal assignments: HE22 GLN 16 - HE22 GLN 16 (0.84) kept * HN LYS+ 44 - HN LYS+ 44 (0.74) kept HE21 GLN 16 - HE21 GLN 16 (0.02) kept Peak 775 (0.76, 7.90, 118.11 ppm): 21 chemical-shift based assignments, quality = 0.68, support = 1.84, residual support = 4.97: HG3 LYS+ 44 - HE22 GLN 16 4.762% * 30.7178% (0.91 2.06 6.79) = 30.718% kept * HG3 LYS+ 44 - HN LYS+ 44 4.762% * 25.8710% (0.88 1.80 3.26) = 25.871% kept HG12 ILE 100 - HE22 GLN 16 4.762% * 14.8821% (0.79 1.15 0.38) = 14.882% kept HG LEU 74 - HE22 GLN 16 4.762% * 9.7939% (0.20 3.03 12.10) = 9.794% kept QD1 ILE 68 - HE22 GLN 16 4.762% * 5.4305% (0.14 2.36 6.94) = 5.430% kept HG3 LYS+ 44 - HE21 GLN 16 4.762% * 3.8633% (0.14 1.67 6.79) = 3.863% kept HG3 LYS+ 66 - HE22 GLN 16 4.762% * 3.7537% (0.38 0.61 0.02) = 3.754% kept HG LEU 74 - HN LYS+ 44 4.762% * 2.8829% (0.19 0.92 0.58) = 2.883% kept HG LEU 74 - HE21 GLN 16 4.762% * 1.1822% (0.03 2.35 12.10) = 1.182% kept HG12 ILE 100 - HE21 GLN 16 4.762% * 0.5186% (0.12 0.26 0.38) = 0.519% QD1 LEU 9 - HE21 GLN 16 4.762% * 0.2652% (0.04 0.41 0.02) = 0.265% HG12 ILE 100 - HN LYS+ 44 4.762% * 0.2495% (0.77 0.02 0.02) = 0.250% QD2 LEU 9 - HE21 GLN 16 4.762% * 0.1472% (0.02 0.41 0.02) = 0.147% HG3 LYS+ 66 - HN LYS+ 44 4.762% * 0.1183% (0.36 0.02 0.02) = 0.118% QD1 LEU 9 - HE22 GLN 16 4.762% * 0.0828% (0.25 0.02 0.02) = 0.083% QD1 LEU 9 - HN LYS+ 44 4.762% * 0.0800% (0.25 0.02 0.02) = 0.080% QD2 LEU 9 - HE22 GLN 16 4.762% * 0.0460% (0.14 0.02 0.02) = 0.046% QD2 LEU 9 - HN LYS+ 44 4.762% * 0.0444% (0.14 0.02 0.02) = 0.044% QD1 ILE 68 - HN LYS+ 44 4.762% * 0.0444% (0.14 0.02 0.02) = 0.044% HG3 LYS+ 66 - HE21 GLN 16 4.762% * 0.0191% (0.06 0.02 0.02) = 0.019% QD1 ILE 68 - HE21 GLN 16 4.762% * 0.0072% (0.02 0.02 6.94) = 0.007% Peak 776 (2.26, 7.90, 118.11 ppm): 18 chemical-shift based assignments, quality = 0.436, support = 2.92, residual support = 117.0: HD3 PRO 52 - HE22 GLN 16 5.556% * 34.5978% (0.49 3.97 258.54) = 34.598% kept HB VAL 80 - HE22 GLN 16 5.556% * 22.7730% (0.70 1.82 8.35) = 22.773% kept HD3 PRO 52 - HE21 GLN 16 5.556% * 9.6217% (0.08 7.09 258.54) = 9.622% kept HD3 PRO 52 - HN LYS+ 44 5.556% * 7.3896% (0.47 0.88 1.28) = 7.390% kept HA1 GLY 58 - HE22 GLN 16 5.556% * 6.8237% (0.40 0.95 1.21) = 6.824% kept HB VAL 80 - HE21 GLN 16 5.556% * 6.6440% (0.11 3.42 8.35) = 6.644% kept HG2 GLU- 56 - HE22 GLN 16 5.556% * 4.6949% (0.34 0.77 0.53) = 4.695% kept HG3 GLU- 75 - HE22 GLN 16 5.556% * 2.4360% (0.14 0.97 0.02) = 2.436% kept HA1 GLY 58 - HE21 GLN 16 5.556% * 1.9657% (0.06 1.76 1.21) = 1.966% kept HB VAL 80 - HN LYS+ 44 5.556% * 1.5725% (0.67 0.13 0.02) = 1.572% kept HA1 GLY 58 - HN LYS+ 44 5.556% * 0.5217% (0.39 0.08 0.02) = 0.522% HG2 GLU- 56 - HE21 GLN 16 5.556% * 0.2434% (0.05 0.26 0.53) = 0.243% HG3 GLU- 75 - HE21 GLN 16 5.556% * 0.2386% (0.02 0.61 0.02) = 0.239% HG2 GLU- 56 - HN LYS+ 44 5.556% * 0.1184% (0.33 0.02 0.02) = 0.118% HG3 GLU- 10 - HE22 GLN 16 5.556% * 0.1114% (0.31 0.02 0.02) = 0.111% HG3 GLU- 10 - HN LYS+ 44 5.556% * 0.1076% (0.30 0.02 0.02) = 0.108% HG3 GLU- 10 - HE21 GLN 16 5.556% * 0.0914% (0.05 0.11 0.02) = 0.091% HG3 GLU- 75 - HN LYS+ 44 5.556% * 0.0487% (0.14 0.02 0.02) = 0.049% Peak 777 (3.50, 7.90, 118.11 ppm): 21 chemical-shift based assignments, quality = 0.634, support = 3.19, residual support = 138.6: HD3 PRO 52 - HE22 GLN 16 4.762% * 40.8324% (0.85 3.97 258.54) = 40.832% kept HB3 SER 69 - HE22 GLN 16 4.762% * 18.3637% (0.86 1.75 5.60) = 18.364% kept HD3 PRO 52 - HE21 GLN 16 4.762% * 11.3556% (0.13 7.09 258.54) = 11.356% kept HA ILE 48 - HE22 GLN 16 4.762% * 9.2218% (0.34 2.24 20.19) = 9.222% kept HD3 PRO 52 - HN LYS+ 44 4.762% * 8.7212% (0.82 0.88 1.28) = 8.721% kept HA ILE 48 - HE21 GLN 16 4.762% * 2.8272% (0.05 4.41 20.19) = 2.827% kept HB3 PRO 31 - HE22 GLN 16 4.762% * 2.1794% (0.28 0.64 0.13) = 2.179% kept HB3 SER 69 - HE21 GLN 16 4.762% * 1.4193% (0.13 0.87 5.60) = 1.419% kept HD3 PRO 31 - HE22 GLN 16 4.762% * 1.2366% (0.16 0.64 0.13) = 1.237% kept HA1 GLY 30 - HE21 GLN 16 4.762% * 0.9174% (0.14 0.54 0.02) = 0.917% HA1 GLY 71 - HE22 GLN 16 4.762% * 0.8729% (0.14 0.51 0.02) = 0.873% HB3 PRO 31 - HE21 GLN 16 4.762% * 0.5188% (0.04 0.97 0.13) = 0.519% HB3 PRO 31 - HN LYS+ 44 4.762% * 0.3321% (0.27 0.10 0.02) = 0.332% HD3 PRO 31 - HE21 GLN 16 4.762% * 0.2599% (0.02 0.86 0.13) = 0.260% HA1 GLY 30 - HE22 GLN 16 4.762% * 0.2177% (0.90 0.02 0.02) = 0.218% HA1 GLY 30 - HN LYS+ 44 4.762% * 0.2103% (0.87 0.02 0.02) = 0.210% HB3 SER 69 - HN LYS+ 44 4.762% * 0.2029% (0.83 0.02 0.02) = 0.203% HD3 PRO 31 - HN LYS+ 44 4.762% * 0.1932% (0.15 0.10 0.02) = 0.193% HA ILE 48 - HN LYS+ 44 4.762% * 0.0795% (0.33 0.02 0.02) = 0.080% HA1 GLY 71 - HN LYS+ 44 4.762% * 0.0331% (0.14 0.02 0.02) = 0.033% HA1 GLY 71 - HE21 GLN 16 4.762% * 0.0053% (0.02 0.02 0.02) = 0.005% Peak 778 (2.08, 7.90, 118.11 ppm): 39 chemical-shift based assignments, quality = 0.582, support = 2.01, residual support = 47.8: * HB2 LEU 43 - HN LYS+ 44 2.564% * 17.3105% (0.85 2.12 1.05) = 17.310% kept HD3 PRO 52 - HE22 GLN 16 2.564% * 14.2255% (0.37 3.97 258.54) = 14.226% kept HB2 LEU 43 - HE22 GLN 16 2.564% * 13.6716% (0.88 1.61 2.65) = 13.672% kept HB3 GLU- 75 - HE22 GLN 16 2.564% * 10.4616% (0.90 1.21 0.02) = 10.462% kept HB2 LYS+ 110 - HE22 GLN 16 2.564% * 6.2966% (0.90 0.73 0.10) = 6.297% kept HB3 LEU 43 - HN LYS+ 44 2.564% * 5.3207% (0.22 2.52 1.05) = 5.321% kept HG3 ARG+ 53 - HE22 GLN 16 2.564% * 4.4600% (0.44 1.04 0.15) = 4.460% kept HD3 LYS+ 110 - HE22 GLN 16 2.564% * 4.3307% (0.91 0.49 0.10) = 4.331% kept HB3 LEU 43 - HE22 GLN 16 2.564% * 4.2434% (0.23 1.94 2.65) = 4.243% kept HD3 PRO 52 - HE21 GLN 16 2.564% * 3.9561% (0.06 7.09 258.54) = 3.956% kept HD3 PRO 52 - HN LYS+ 44 2.564% * 3.0383% (0.36 0.88 1.28) = 3.038% kept HG3 GLU- 56 - HE22 GLN 16 2.564% * 1.7921% (0.20 0.92 0.53) = 1.792% kept HB2 LEU 43 - HE21 GLN 16 2.564% * 1.5344% (0.14 1.16 2.65) = 1.534% kept HA1 GLY 58 - HE22 GLN 16 2.564% * 1.4221% (0.16 0.95 1.21) = 1.422% kept HG3 ARG+ 53 - HE21 GLN 16 2.564% * 1.4192% (0.07 2.13 0.15) = 1.419% kept HG3 ARG+ 53 - HN LYS+ 44 2.564% * 1.2886% (0.43 0.31 0.02) = 1.289% kept HB3 GLU- 75 - HE21 GLN 16 2.564% * 1.1542% (0.14 0.86 0.02) = 1.154% kept HB VAL 87 - HE22 GLN 16 2.564% * 0.7312% (0.63 0.12 0.02) = 0.731% HB3 LYS+ 120 - HE22 GLN 16 2.564% * 0.6294% (0.76 0.09 0.15) = 0.629% HB VAL 87 - HE21 GLN 16 2.564% * 0.5319% (0.10 0.57 0.02) = 0.532% HA1 GLY 58 - HE21 GLN 16 2.564% * 0.4097% (0.02 1.76 1.21) = 0.410% HB3 LEU 43 - HE21 GLN 16 2.564% * 0.1893% (0.04 0.56 2.65) = 0.189% HD3 LYS+ 110 - HN LYS+ 44 2.564% * 0.1692% (0.88 0.02 0.02) = 0.169% HB3 GLU- 75 - HN LYS+ 44 2.564% * 0.1670% (0.87 0.02 0.02) = 0.167% HB2 LYS+ 110 - HN LYS+ 44 2.564% * 0.1662% (0.87 0.02 0.02) = 0.166% HB VAL 125 - HE22 GLN 16 2.564% * 0.1660% (0.86 0.02 0.02) = 0.166% HB VAL 125 - HN LYS+ 44 2.564% * 0.1604% (0.83 0.02 0.02) = 0.160% HB3 LYS+ 120 - HN LYS+ 44 2.564% * 0.1416% (0.74 0.02 0.02) = 0.142% HB VAL 87 - HN LYS+ 44 2.564% * 0.1165% (0.61 0.02 0.02) = 0.116% HB VAL 65 - HE22 GLN 16 2.564% * 0.1136% (0.59 0.02 0.02) = 0.114% HB VAL 65 - HN LYS+ 44 2.564% * 0.1097% (0.57 0.02 0.02) = 0.110% HA1 GLY 58 - HN LYS+ 44 2.564% * 0.1087% (0.15 0.08 0.02) = 0.109% HG3 GLU- 56 - HN LYS+ 44 2.564% * 0.0377% (0.20 0.02 0.02) = 0.038% HD3 LYS+ 110 - HE21 GLN 16 2.564% * 0.0273% (0.14 0.02 0.10) = 0.027% HB2 LYS+ 110 - HE21 GLN 16 2.564% * 0.0268% (0.14 0.02 0.10) = 0.027% HB VAL 125 - HE21 GLN 16 2.564% * 0.0258% (0.13 0.02 0.02) = 0.026% HB3 LYS+ 120 - HE21 GLN 16 2.564% * 0.0228% (0.12 0.02 0.15) = 0.023% HB VAL 65 - HE21 GLN 16 2.564% * 0.0177% (0.09 0.02 0.02) = 0.018% HG3 GLU- 56 - HE21 GLN 16 2.564% * 0.0061% (0.03 0.02 0.53) = 0.006% Peak 779 (8.20, 7.90, 118.11 ppm): 24 chemical-shift based assignments, quality = 0.592, support = 2.61, residual support = 8.58: T HN GLU- 45 - HE22 GLN 16 4.167% * 57.2211% (0.63 10.00 2.70 9.09) = 57.221% kept HN ALA 33 - HE22 GLN 16 4.167% * 14.3615% (0.88 1.00 3.57 14.39) = 14.362% kept T HN GLU- 45 - HE21 GLN 16 4.167% * 8.9054% (0.10 10.00 2.26 9.09) = 8.905% kept * HN GLU- 45 - HN LYS+ 44 4.167% * 7.6148% (0.61 1.00 2.76 1.88) = 7.615% kept HN ASN 119 - HE22 GLN 16 4.167% * 2.9264% (0.79 1.00 0.81 0.21) = 2.926% kept HN ALA 33 - HE21 GLN 16 4.167% * 2.4112% (0.14 1.00 3.85 14.39) = 2.411% kept HN LYS+ 117 - HE22 GLN 16 4.167% * 2.0469% (0.91 1.00 0.50 0.10) = 2.047% kept HN LYS+ 120 - HE22 GLN 16 4.167% * 1.4451% (0.44 1.00 0.71 0.15) = 1.445% kept HN ALA 11 - HN LYS+ 44 4.167% * 0.7824% (0.54 1.00 0.32 0.02) = 0.782% HN LYS+ 117 - HE21 GLN 16 4.167% * 0.7721% (0.14 1.00 1.20 0.10) = 0.772% HN ASN 119 - HE21 GLN 16 4.167% * 0.5374% (0.12 1.00 0.96 0.21) = 0.537% HN ALA 11 - HE22 GLN 16 4.167% * 0.4069% (0.55 1.00 0.16 0.02) = 0.407% HN VAL 94 - HE22 GLN 16 4.167% * 0.1398% (0.38 1.00 0.08 0.02) = 0.140% HN LYS+ 117 - HN LYS+ 44 4.167% * 0.0797% (0.87 1.00 0.02 0.02) = 0.080% HN ALA 33 - HN LYS+ 44 4.167% * 0.0776% (0.85 1.00 0.02 0.02) = 0.078% HN ASN 119 - HN LYS+ 44 4.167% * 0.0698% (0.77 1.00 0.02 0.02) = 0.070% HN LYS+ 120 - HN LYS+ 44 4.167% * 0.0392% (0.43 1.00 0.02 0.02) = 0.039% HN ALA 11 - HE21 GLN 16 4.167% * 0.0388% (0.09 1.00 0.10 0.02) = 0.039% HN VAL 105 - HE22 GLN 16 4.167% * 0.0373% (0.41 1.00 0.02 0.02) = 0.037% HN VAL 105 - HN LYS+ 44 4.167% * 0.0361% (0.40 1.00 0.02 0.02) = 0.036% HN VAL 94 - HN LYS+ 44 4.167% * 0.0331% (0.36 1.00 0.02 0.02) = 0.033% HN LYS+ 120 - HE21 GLN 16 4.167% * 0.0063% (0.07 1.00 0.02 0.15) = 0.006% HN VAL 105 - HE21 GLN 16 4.167% * 0.0058% (0.06 1.00 0.02 0.02) = 0.006% HN VAL 94 - HE21 GLN 16 4.167% * 0.0053% (0.06 1.00 0.02 0.02) = 0.005% Peak 780 (1.52, 7.90, 118.11 ppm): 27 chemical-shift based assignments, quality = 0.578, support = 1.38, residual support = 31.5: HG LEU 43 - HE22 GLN 16 3.704% * 22.8497% (0.91 1.59 2.65) = 22.850% kept * HG LEU 43 - HN LYS+ 44 3.704% * 12.7842% (0.88 0.92 1.05) = 12.784% kept QG2 VAL 80 - HE22 GLN 16 3.704% * 11.9391% (0.55 1.37 8.35) = 11.939% kept HG3 PRO 52 - HE22 GLN 16 3.704% * 9.2177% (0.41 1.43 258.54) = 9.218% kept HG LEU 74 - HE22 GLN 16 3.704% * 7.7414% (0.16 3.03 12.10) = 7.741% kept HG3 PRO 52 - HN LYS+ 44 3.704% * 6.1509% (0.40 0.99 1.28) = 6.151% kept HD3 LYS+ 108 - HE22 GLN 16 3.704% * 4.6996% (0.76 0.39 0.38) = 4.700% kept QG2 VAL 80 - HE21 GLN 16 3.704% * 4.4278% (0.09 3.27 8.35) = 4.428% kept HG LEU 43 - HE21 GLN 16 3.704% * 2.6644% (0.14 1.19 2.65) = 2.664% kept HG3 LYS+ 72 - HE22 GLN 16 3.704% * 2.4429% (0.79 0.20 0.02) = 2.443% kept HG3 LYS+ 72 - HN LYS+ 44 3.704% * 2.3271% (0.77 0.19 0.02) = 2.327% kept HG LEU 74 - HN LYS+ 44 3.704% * 2.2787% (0.16 0.92 0.58) = 2.279% kept HB2 LYS+ 72 - HN LYS+ 44 3.704% * 2.1908% (0.67 0.21 0.02) = 2.191% kept HB2 LYS+ 72 - HE22 GLN 16 3.704% * 2.1522% (0.70 0.20 0.02) = 2.152% kept HB3 LEU 23 - HE21 GLN 16 3.704% * 1.6283% (0.04 2.62 13.83) = 1.628% kept HG3 PRO 52 - HE21 GLN 16 3.704% * 1.6185% (0.06 1.62 258.54) = 1.619% kept HG LEU 74 - HE21 GLN 16 3.704% * 0.9345% (0.03 2.35 12.10) = 0.934% HG LEU 9 - HE21 GLN 16 3.704% * 0.7968% (0.12 0.41 0.02) = 0.797% HG LEU 9 - HE22 GLN 16 3.704% * 0.2488% (0.79 0.02 0.02) = 0.249% HG LEU 9 - HN LYS+ 44 3.704% * 0.2403% (0.77 0.02 0.02) = 0.240% HD3 LYS+ 108 - HN LYS+ 44 3.704% * 0.2314% (0.74 0.02 0.02) = 0.231% QG2 VAL 80 - HN LYS+ 44 3.704% * 0.1680% (0.54 0.02 0.02) = 0.168% HB3 LEU 23 - HE22 GLN 16 3.704% * 0.0797% (0.25 0.02 13.83) = 0.080% HB3 LEU 23 - HN LYS+ 44 3.704% * 0.0770% (0.25 0.02 0.02) = 0.077% HG3 LYS+ 72 - HE21 GLN 16 3.704% * 0.0387% (0.12 0.02 0.02) = 0.039% HD3 LYS+ 108 - HE21 GLN 16 3.704% * 0.0373% (0.12 0.02 0.38) = 0.037% HB2 LYS+ 72 - HE21 GLN 16 3.704% * 0.0341% (0.11 0.02 0.02) = 0.034% Peak 781 (0.91, 7.90, 118.11 ppm): 54 chemical-shift based assignments, quality = 0.621, support = 2.24, residual support = 7.73: HG13 ILE 68 - HE22 GLN 16 1.852% * 17.6582% (0.90 3.39 6.94) = 17.658% kept QD1 LEU 67 - HE22 GLN 16 1.852% * 14.6824% (0.86 2.92 15.05) = 14.682% kept QG1 VAL 47 - HE22 GLN 16 1.852% * 10.6702% (0.82 2.24 6.91) = 10.670% kept HG LEU 74 - HE22 GLN 16 1.852% * 9.3966% (0.53 3.03 12.10) = 9.397% kept QG1 VAL 80 - HE22 GLN 16 1.852% * 5.3437% (0.44 2.06 8.35) = 5.344% kept HG2 LYS+ 78 - HE22 GLN 16 1.852% * 4.6154% (0.90 0.89 0.37) = 4.615% kept QG2 VAL 87 - HE22 GLN 16 1.852% * 4.4983% (0.88 0.88 0.02) = 4.498% kept QD1 LEU 17 - HE22 GLN 16 1.852% * 3.8268% (0.20 3.23 22.84) = 3.827% kept QG2 VAL 73 - HE22 GLN 16 1.852% * 3.1266% (0.66 0.81 1.72) = 3.127% kept HG LEU 74 - HN LYS+ 44 1.852% * 2.7659% (0.51 0.92 0.58) = 2.766% kept QG2 VAL 99 - HE22 GLN 16 1.852% * 2.6961% (0.63 0.74 0.61) = 2.696% kept QD1 ILE 100 - HE22 GLN 16 1.852% * 2.4842% (0.39 1.09 0.38) = 2.484% kept QD1 LEU 67 - HE21 GLN 16 1.852% * 2.4152% (0.13 3.08 15.05) = 2.415% kept QG2 VAL 47 - HE22 GLN 16 1.852% * 2.2203% (0.18 2.11 6.91) = 2.220% kept QG1 VAL 47 - HE21 GLN 16 1.852% * 2.0441% (0.13 2.75 6.91) = 2.044% kept HG13 ILE 68 - HE21 GLN 16 1.852% * 1.3689% (0.14 1.69 6.94) = 1.369% kept QG2 VAL 105 - HE22 GLN 16 1.852% * 1.2052% (0.79 0.26 0.02) = 1.205% kept QG1 VAL 80 - HE21 GLN 16 1.852% * 1.1602% (0.07 2.88 8.35) = 1.160% kept HG2 LYS+ 78 - HE21 GLN 16 1.852% * 1.1446% (0.14 1.41 0.37) = 1.145% kept HG LEU 74 - HE21 GLN 16 1.852% * 1.1343% (0.08 2.35 12.10) = 1.134% kept QG1 VAL 40 - HE22 GLN 16 1.852% * 0.7988% (0.16 0.86 0.35) = 0.799% QG1 VAL 122 - HE22 GLN 16 1.852% * 0.7818% (0.31 0.43 0.02) = 0.782% QG2 VAL 47 - HE21 GLN 16 1.852% * 0.4645% (0.03 2.84 6.91) = 0.465% QG2 VAL 87 - HE21 GLN 16 1.852% * 0.4501% (0.14 0.56 0.02) = 0.450% QD1 LEU 17 - HE21 GLN 16 1.852% * 0.4428% (0.03 2.40 22.84) = 0.443% QG2 VAL 73 - HE21 GLN 16 1.852% * 0.3632% (0.10 0.60 1.72) = 0.363% HD3 LYS+ 120 - HE22 GLN 16 1.852% * 0.3316% (0.66 0.09 0.15) = 0.332% QG1 VAL 105 - HE22 GLN 16 1.852% * 0.2601% (0.18 0.25 0.02) = 0.260% QG2 VAL 105 - HE21 GLN 16 1.852% * 0.1774% (0.12 0.25 0.02) = 0.177% QD1 ILE 100 - HE21 GLN 16 1.852% * 0.1682% (0.06 0.48 0.38) = 0.168% QG1 VAL 122 - HE21 GLN 16 1.852% * 0.1304% (0.05 0.46 0.02) = 0.130% HG13 ILE 68 - HN LYS+ 44 1.852% * 0.1007% (0.87 0.02 0.02) = 0.101% HG2 LYS+ 78 - HN LYS+ 44 1.852% * 0.1007% (0.87 0.02 0.02) = 0.101% QG2 VAL 87 - HN LYS+ 44 1.852% * 0.0991% (0.85 0.02 0.02) = 0.099% QD1 LEU 67 - HN LYS+ 44 1.852% * 0.0972% (0.83 0.02 0.02) = 0.097% QG1 VAL 47 - HN LYS+ 44 1.852% * 0.0921% (0.79 0.02 0.02) = 0.092% QG2 VAL 105 - HN LYS+ 44 1.852% * 0.0891% (0.77 0.02 0.02) = 0.089% HD3 LYS+ 120 - HN LYS+ 44 1.852% * 0.0746% (0.64 0.02 0.02) = 0.075% QG2 VAL 73 - HN LYS+ 44 1.852% * 0.0746% (0.64 0.02 0.02) = 0.075% QG2 VAL 99 - HN LYS+ 44 1.852% * 0.0706% (0.61 0.02 0.02) = 0.071% QG1 VAL 40 - HE21 GLN 16 1.852% * 0.0539% (0.02 0.37 0.35) = 0.054% QG1 VAL 80 - HN LYS+ 44 1.852% * 0.0500% (0.43 0.02 0.02) = 0.050% QD1 ILE 100 - HN LYS+ 44 1.852% * 0.0439% (0.38 0.02 0.02) = 0.044% QG1 VAL 105 - HE21 GLN 16 1.852% * 0.0428% (0.03 0.26 0.02) = 0.043% QG1 VAL 122 - HN LYS+ 44 1.852% * 0.0350% (0.30 0.02 0.02) = 0.035% QD1 LEU 17 - HN LYS+ 44 1.852% * 0.0229% (0.20 0.02 0.22) = 0.023% QG2 VAL 125 - HE22 GLN 16 1.852% * 0.0211% (0.18 0.02 0.02) = 0.021% QG2 VAL 125 - HN LYS+ 44 1.852% * 0.0203% (0.17 0.02 0.02) = 0.020% QG2 VAL 47 - HN LYS+ 44 1.852% * 0.0203% (0.17 0.02 0.02) = 0.020% QG1 VAL 105 - HN LYS+ 44 1.852% * 0.0203% (0.17 0.02 0.02) = 0.020% QG1 VAL 40 - HN LYS+ 44 1.852% * 0.0180% (0.15 0.02 0.02) = 0.018% HD3 LYS+ 120 - HE21 GLN 16 1.852% * 0.0120% (0.10 0.02 0.15) = 0.012% QG2 VAL 99 - HE21 GLN 16 1.852% * 0.0114% (0.10 0.02 0.61) = 0.011% QG2 VAL 125 - HE21 GLN 16 1.852% * 0.0033% (0.03 0.02 0.02) = 0.003% Peak 782 (1.80, 7.90, 118.11 ppm): 54 chemical-shift based assignments, quality = 0.757, support = 1.48, residual support = 15.5: O HB3 LYS+ 44 - HN LYS+ 44 1.852% * 56.8734% (0.85 10.0 1.47 3.26) = 56.873% kept HB3 LYS+ 44 - HE22 GLN 16 1.852% * 9.7811% (0.88 1.0 2.45 6.79) = 9.781% kept HB3 LYS+ 63 - HE22 GLN 16 1.852% * 4.1268% (0.84 1.0 1.08 0.02) = 4.127% kept HD3 PRO 52 - HE22 GLN 16 1.852% * 3.9268% (0.22 1.0 3.97 258.54) = 3.927% kept HB2 LYS+ 117 - HE22 GLN 16 1.852% * 3.1799% (0.91 1.0 0.77 0.10) = 3.180% kept HB3 LYS+ 117 - HE22 GLN 16 1.852% * 3.1782% (0.91 1.0 0.77 0.10) = 3.178% kept HD2 LYS+ 110 - HE22 GLN 16 1.852% * 2.8663% (0.86 1.0 0.73 0.10) = 2.866% kept HB3 PRO 116 - HE22 GLN 16 1.852% * 2.1096% (0.70 1.0 0.67 0.02) = 2.110% kept HG2 PRO 31 - HE22 GLN 16 1.852% * 2.1078% (0.73 1.0 0.64 0.13) = 2.108% kept HB3 LYS+ 108 - HE22 GLN 16 1.852% * 1.6242% (0.91 1.0 0.39 0.38) = 1.624% kept HB3 ARG+ 53 - HE22 GLN 16 1.852% * 1.5478% (0.31 1.0 1.10 0.15) = 1.548% kept HD3 PRO 52 - HE21 GLN 16 1.852% * 1.0921% (0.03 1.0 7.09 258.54) = 1.092% kept HB3 LYS+ 113 - HE22 GLN 16 1.852% * 1.0539% (0.91 1.0 0.26 0.02) = 1.054% kept HB3 LYS+ 111 - HE22 GLN 16 1.852% * 0.9247% (0.88 1.0 0.23 0.02) = 0.925% HD3 PRO 52 - HN LYS+ 44 1.852% * 0.8387% (0.21 1.0 0.88 1.28) = 0.839% HB3 LYS+ 44 - HE21 GLN 16 1.852% * 0.5537% (0.14 1.0 0.89 6.79) = 0.554% HG2 LYS+ 108 - HE22 GLN 16 1.852% * 0.5013% (0.28 1.0 0.39 0.38) = 0.501% HB3 LYS+ 117 - HE21 GLN 16 1.852% * 0.4363% (0.14 1.0 0.68 0.10) = 0.436% HB2 LYS+ 117 - HE21 GLN 16 1.852% * 0.4361% (0.14 1.0 0.68 0.10) = 0.436% HB3 LYS+ 63 - HE21 GLN 16 1.852% * 0.3981% (0.13 1.0 0.67 0.02) = 0.398% HG2 PRO 31 - HE21 GLN 16 1.852% * 0.3579% (0.11 1.0 0.69 0.13) = 0.358% HB3 ARG+ 53 - HE21 GLN 16 1.852% * 0.3306% (0.05 1.0 1.50 0.15) = 0.331% HB3 PRO 116 - HE21 GLN 16 1.852% * 0.2297% (0.11 1.0 0.47 0.02) = 0.230% HD3 LYS+ 117 - HE21 GLN 16 1.852% * 0.1862% (0.04 1.0 1.04 0.10) = 0.186% HB3 HIS+ 7 - HE22 GLN 16 1.852% * 0.0821% (0.91 1.0 0.02 0.02) = 0.082% HB3 LYS+ 108 - HN LYS+ 44 1.852% * 0.0800% (0.88 1.0 0.02 0.02) = 0.080% HB3 LYS+ 113 - HN LYS+ 44 1.852% * 0.0798% (0.88 1.0 0.02 0.02) = 0.080% HB2 LYS+ 117 - HN LYS+ 44 1.852% * 0.0798% (0.88 1.0 0.02 0.02) = 0.080% HB3 LYS+ 117 - HN LYS+ 44 1.852% * 0.0798% (0.88 1.0 0.02 0.02) = 0.080% HB3 HIS+ 7 - HN LYS+ 44 1.852% * 0.0793% (0.87 1.0 0.02 0.02) = 0.079% HB3 LYS+ 111 - HN LYS+ 44 1.852% * 0.0772% (0.85 1.0 0.02 0.02) = 0.077% HB VAL 73 - HE21 GLN 16 1.852% * 0.0770% (0.03 1.0 0.60 1.72) = 0.077% HD2 LYS+ 110 - HN LYS+ 44 1.852% * 0.0756% (0.83 1.0 0.02 0.02) = 0.076% HB3 LYS+ 63 - HN LYS+ 44 1.852% * 0.0738% (0.81 1.0 0.02 0.02) = 0.074% HG2 PRO 31 - HN LYS+ 44 1.852% * 0.0640% (0.71 1.0 0.02 0.02) = 0.064% HB3 PRO 116 - HN LYS+ 44 1.852% * 0.0611% (0.67 1.0 0.02 0.02) = 0.061% HB3 HIS+ 7 - HE21 GLN 16 1.852% * 0.0498% (0.14 1.0 0.08 0.02) = 0.050% HB2 GLU- 109 - HE22 GLN 16 1.852% * 0.0469% (0.52 1.0 0.02 0.02) = 0.047% HB2 GLU- 109 - HN LYS+ 44 1.852% * 0.0453% (0.50 1.0 0.02 0.02) = 0.045% HD3 LYS+ 72 - HE22 GLN 16 1.852% * 0.0371% (0.41 1.0 0.02 0.02) = 0.037% HD3 LYS+ 72 - HN LYS+ 44 1.852% * 0.0359% (0.40 1.0 0.02 0.02) = 0.036% HB3 ARG+ 53 - HN LYS+ 44 1.852% * 0.0273% (0.30 1.0 0.02 0.02) = 0.027% HG2 LYS+ 108 - HN LYS+ 44 1.852% * 0.0247% (0.27 1.0 0.02 0.02) = 0.025% HD3 LYS+ 72 - HE21 GLN 16 1.852% * 0.0235% (0.06 1.0 0.08 0.02) = 0.023% HD3 LYS+ 117 - HE22 GLN 16 1.852% * 0.0230% (0.25 1.0 0.02 0.10) = 0.023% HD3 LYS+ 117 - HN LYS+ 44 1.852% * 0.0222% (0.25 1.0 0.02 0.02) = 0.022% HB VAL 73 - HE22 GLN 16 1.852% * 0.0164% (0.18 1.0 0.02 1.72) = 0.016% HB VAL 73 - HN LYS+ 44 1.852% * 0.0158% (0.17 1.0 0.02 0.02) = 0.016% HB3 LYS+ 108 - HE21 GLN 16 1.852% * 0.0129% (0.14 1.0 0.02 0.38) = 0.013% HB3 LYS+ 113 - HE21 GLN 16 1.852% * 0.0129% (0.14 1.0 0.02 0.02) = 0.013% HB3 LYS+ 111 - HE21 GLN 16 1.852% * 0.0124% (0.14 1.0 0.02 0.02) = 0.012% HD2 LYS+ 110 - HE21 GLN 16 1.852% * 0.0122% (0.13 1.0 0.02 0.10) = 0.012% HB2 GLU- 109 - HE21 GLN 16 1.852% * 0.0073% (0.08 1.0 0.02 0.02) = 0.007% HG2 LYS+ 108 - HE21 GLN 16 1.852% * 0.0040% (0.04 1.0 0.02 0.38) = 0.004% Peak 783 (3.78, 7.90, 118.11 ppm): 15 chemical-shift based assignments, quality = 0.422, support = 2.93, residual support = 82.5: O HA LYS+ 44 - HN LYS+ 44 6.667% * 40.1331% (0.24 10.0 2.07 3.26) = 40.133% kept HD3 PRO 52 - HE22 GLN 16 6.667% * 23.3236% (0.70 1.0 3.97 258.54) = 23.324% kept HA ILE 48 - HE22 GLN 16 6.667% * 13.9679% (0.74 1.0 2.24 20.19) = 13.968% kept HD3 PRO 52 - HE21 GLN 16 6.667% * 6.4863% (0.11 1.0 7.09 258.54) = 6.486% kept HA LYS+ 44 - HE22 GLN 16 6.667% * 5.9299% (0.25 1.0 2.85 6.79) = 5.930% kept HD3 PRO 52 - HN LYS+ 44 6.667% * 4.9815% (0.67 1.0 0.88 1.28) = 4.982% kept HA ILE 48 - HE21 GLN 16 6.667% * 4.2822% (0.12 1.0 4.41 20.19) = 4.282% kept HA LYS+ 44 - HE21 GLN 16 6.667% * 0.5385% (0.04 1.0 1.67 6.79) = 0.538% HA ILE 48 - HN LYS+ 44 6.667% * 0.1205% (0.71 1.0 0.02 0.02) = 0.120% HB3 SER 27 - HE22 GLN 16 6.667% * 0.0810% (0.48 1.0 0.02 0.02) = 0.081% HB3 SER 27 - HN LYS+ 44 6.667% * 0.0783% (0.46 1.0 0.02 0.02) = 0.078% HD3 PRO 112 - HE22 GLN 16 6.667% * 0.0305% (0.18 1.0 0.02 0.02) = 0.030% HD3 PRO 112 - HN LYS+ 44 6.667% * 0.0294% (0.17 1.0 0.02 0.02) = 0.029% HB3 SER 27 - HE21 GLN 16 6.667% * 0.0126% (0.07 1.0 0.02 0.02) = 0.013% HD3 PRO 112 - HE21 GLN 16 6.667% * 0.0047% (0.03 1.0 0.02 0.02) = 0.005% 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): 19 chemical-shift based assignments, quality = 0.606, support = 2.97, residual support = 11.4: O HA PRO 59 - HN LYS+ 60 5.263% * 73.0046% (0.60 10.0 3.05 12.24) = 73.005% kept HD3 PRO 59 - HN LYS+ 60 5.263% * 15.7089% (0.68 1.0 3.80 12.24) = 15.709% kept HD3 PRO 52 - HN LYS+ 60 5.263% * 5.6013% (0.41 1.0 2.24 6.52) = 5.601% kept HA PRO 52 - HN LYS+ 60 5.263% * 2.3680% (0.68 1.0 0.57 6.52) = 2.368% kept HA GLU- 75 - HN LYS+ 60 5.263% * 1.3446% (0.99 1.0 0.23 0.02) = 1.345% kept HA VAL 73 - HN LYS+ 60 5.263% * 1.0063% (0.56 1.0 0.29 0.02) = 1.006% kept HA GLU- 18 - HN LYS+ 60 5.263% * 0.1193% (0.99 1.0 0.02 0.02) = 0.119% HA GLU- 56 - HN LYS+ 60 5.263% * 0.1162% (0.96 1.0 0.02 0.02) = 0.116% HA2 GLY 114 - HN LYS+ 60 5.263% * 0.1079% (0.89 1.0 0.02 0.02) = 0.108% HA HIS+ 4 - HN LYS+ 60 5.263% * 0.0964% (0.80 1.0 0.02 0.02) = 0.096% HA ARG+ 84 - HN LYS+ 60 5.263% * 0.0964% (0.80 1.0 0.02 0.02) = 0.096% HA VAL 65 - HN LYS+ 60 5.263% * 0.0920% (0.76 1.0 0.02 0.02) = 0.092% HA SER 85 - HN LYS+ 60 5.263% * 0.0827% (0.68 1.0 0.02 0.02) = 0.083% HA LYS+ 108 - HN LYS+ 60 5.263% * 0.0779% (0.64 1.0 0.02 0.02) = 0.078% HA ALA 91 - HN LYS+ 60 5.263% * 0.0779% (0.64 1.0 0.02 0.02) = 0.078% HA HIS+ 8 - HN LYS+ 60 5.263% * 0.0300% (0.25 1.0 0.02 0.02) = 0.030% HA THR 106 - HN LYS+ 60 5.263% * 0.0300% (0.25 1.0 0.02 0.02) = 0.030% HA GLU- 54 - HN LYS+ 60 5.263% * 0.0211% (0.17 1.0 0.02 0.02) = 0.021% HA SER 49 - HN LYS+ 60 5.263% * 0.0186% (0.15 1.0 0.02 0.02) = 0.019% Peak 786 (7.43, 8.83, 118.01 ppm): 3 chemical-shift based assignments, quality = 0.962, support = 4.22, residual support = 11.1: * T HN THR 61 - HN LYS+ 60 33.333% * 94.8526% (0.96 10.00 4.39 11.71) = 94.853% kept HE21 GLN 16 - HN LYS+ 60 33.333% * 5.1302% (0.99 1.00 1.05 0.12) = 5.130% kept HN GLU- 64 - HN LYS+ 60 33.333% * 0.0172% (0.17 1.00 0.02 0.02) = 0.017% Peak 787 (1.84, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.957, support = 3.91, residual support = 11.9: * O HB3 PRO 59 - HN LYS+ 60 9.091% * 49.3155% (1.00 10.0 3.56 12.24) = 49.315% kept O HB2 PRO 59 - HN LYS+ 60 9.091% * 46.6505% (0.94 10.0 4.50 12.24) = 46.650% kept HB2 LYS+ 66 - HN LYS+ 60 9.091% * 2.3994% (0.96 1.0 1.01 0.98) = 2.399% kept HD3 PRO 52 - HN LYS+ 60 9.091% * 1.4366% (0.26 1.0 2.24 6.52) = 1.437% kept HG3 PRO 112 - HN LYS+ 60 9.091% * 0.0493% (1.00 1.0 0.02 0.02) = 0.049% HB VAL 73 - HN LYS+ 60 9.091% * 0.0319% (0.64 1.0 0.02 0.02) = 0.032% HB3 LYS+ 72 - HN LYS+ 60 9.091% * 0.0319% (0.64 1.0 0.02 0.02) = 0.032% HB2 PRO 104 - HN LYS+ 60 9.091% * 0.0299% (0.60 1.0 0.02 0.02) = 0.030% HD3 LYS+ 117 - HN LYS+ 60 9.091% * 0.0259% (0.52 1.0 0.02 0.02) = 0.026% HD3 LYS+ 72 - HN LYS+ 60 9.091% * 0.0168% (0.34 1.0 0.02 0.02) = 0.017% HB2 GLU- 109 - HN LYS+ 60 9.091% * 0.0123% (0.25 1.0 0.02 0.02) = 0.012% Peak 788 (1.42, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.472, support = 3.94, residual support = 11.0: * O HB3 LYS+ 60 - HN LYS+ 60 9.091% * 93.3963% (0.48 10.0 4.14 11.74) = 93.396% kept HG LEU 74 - HN LYS+ 60 9.091% * 5.3169% (0.38 1.0 1.46 0.15) = 5.317% kept HD3 LYS+ 44 - HN LYS+ 60 9.091% * 0.1881% (0.98 1.0 0.02 0.02) = 0.188% HG3 LYS+ 108 - HN LYS+ 60 9.091% * 0.1881% (0.98 1.0 0.02 0.02) = 0.188% QB ALA 37 - HN LYS+ 60 9.091% * 0.1664% (0.86 1.0 0.02 0.02) = 0.166% QG2 THR 38 - HN LYS+ 60 9.091% * 0.1664% (0.86 1.0 0.02 0.02) = 0.166% QB ALA 42 - HN LYS+ 60 9.091% * 0.1536% (0.80 1.0 0.02 0.02) = 0.154% HD3 LYS+ 113 - HN LYS+ 60 9.091% * 0.1466% (0.76 1.0 0.02 0.02) = 0.147% HG3 LYS+ 55 - HN LYS+ 60 9.091% * 0.1393% (0.72 1.0 0.02 0.02) = 0.139% HG LEU 90 - HN LYS+ 60 9.091% * 0.0789% (0.41 1.0 0.02 0.02) = 0.079% HD3 LYS+ 20 - HN LYS+ 60 9.091% * 0.0592% (0.31 1.0 0.02 0.02) = 0.059% Peak 789 (4.37, 8.83, 118.01 ppm): 14 chemical-shift based assignments, quality = 0.963, support = 2.88, residual support = 10.9: * O HA LYS+ 60 - HN LYS+ 60 7.143% * 90.5593% (1.00 10.0 3.07 11.74) = 90.559% kept HD3 PRO 52 - HN LYS+ 60 7.143% * 3.4687% (0.34 1.0 2.24 6.52) = 3.469% kept HA TRP 51 - HN LYS+ 60 7.143% * 2.1665% (0.83 1.0 0.57 0.02) = 2.166% kept HA ASN 57 - HN LYS+ 60 7.143% * 1.9325% (0.98 1.0 0.44 0.02) = 1.932% kept HA VAL 73 - HN LYS+ 60 7.143% * 1.3313% (0.99 1.0 0.29 0.02) = 1.331% kept HA ALA 37 - HN LYS+ 60 7.143% * 0.0898% (0.99 1.0 0.02 0.02) = 0.090% HA THR 38 - HN LYS+ 60 7.143% * 0.0888% (0.98 1.0 0.02 0.02) = 0.089% HB3 HIS+ 4 - HN LYS+ 60 7.143% * 0.0786% (0.86 1.0 0.02 0.02) = 0.079% HA2 GLY 26 - HN LYS+ 60 7.143% * 0.0692% (0.76 1.0 0.02 0.02) = 0.069% HA LYS+ 117 - HN LYS+ 60 7.143% * 0.0586% (0.64 1.0 0.02 0.02) = 0.059% HA MET 1 - HN LYS+ 60 7.143% * 0.0476% (0.52 1.0 0.02 0.02) = 0.048% HA SER 88 - HN LYS+ 60 7.143% * 0.0441% (0.48 1.0 0.02 0.02) = 0.044% HA1 GLY 26 - HN LYS+ 60 7.143% * 0.0372% (0.41 1.0 0.02 0.02) = 0.037% HA HIS+ 3 - HN LYS+ 60 7.143% * 0.0280% (0.31 1.0 0.02 0.02) = 0.028% Peak 790 (1.57, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.921, support = 3.02, residual support = 11.3: * HG3 LYS+ 60 - HN LYS+ 60 9.091% * 49.8590% (1.00 3.27 11.74) = 49.859% kept HD3 LYS+ 60 - HN LYS+ 60 9.091% * 43.5158% (0.96 2.95 11.74) = 43.516% kept HD3 PRO 52 - HN LYS+ 60 9.091% * 4.9422% (0.14 2.24 6.52) = 4.942% kept HB ILE 19 - HN LYS+ 60 9.091% * 0.3046% (0.99 0.02 0.02) = 0.305% HG LEU 17 - HN LYS+ 60 9.091% * 0.3026% (0.99 0.02 0.02) = 0.303% HB2 PRO 31 - HN LYS+ 60 9.091% * 0.2818% (0.92 0.02 0.02) = 0.282% HB3 LEU 90 - HN LYS+ 60 9.091% * 0.1852% (0.60 0.02 0.02) = 0.185% HB3 LEU 9 - HN LYS+ 60 9.091% * 0.1852% (0.60 0.02 0.02) = 0.185% HB3 LYS+ 32 - HN LYS+ 60 9.091% * 0.1606% (0.52 0.02 0.02) = 0.161% HG13 ILE 29 - HN LYS+ 60 9.091% * 0.1486% (0.48 0.02 0.02) = 0.149% QG2 THR 24 - HN LYS+ 60 9.091% * 0.1146% (0.37 0.02 0.02) = 0.115% Peak 791 (0.70, 8.83, 118.01 ppm): 13 chemical-shift based assignments, quality = 0.935, support = 2.72, residual support = 10.5: * HG2 PRO 59 - HN LYS+ 60 7.692% * 85.3643% (1.00 3.14 12.24) = 85.364% kept QG2 VAL 94 - HN LYS+ 60 7.692% * 5.9223% (0.60 0.36 0.17) = 5.922% kept HG LEU 67 - HN LYS+ 60 7.692% * 4.7682% (0.99 0.18 0.02) = 4.768% kept QG1 VAL 62 - HN LYS+ 60 7.692% * 1.3648% (0.15 0.33 0.02) = 1.365% kept HB2 LEU 9 - HN LYS+ 60 7.692% * 0.5431% (1.00 0.02 0.02) = 0.543% QG2 ILE 101 - HN LYS+ 60 7.692% * 0.4711% (0.86 0.02 0.14) = 0.471% QG2 ILE 48 - HN LYS+ 60 7.692% * 0.4150% (0.76 0.02 0.02) = 0.415% QD1 ILE 19 - HN LYS+ 60 7.692% * 0.3730% (0.68 0.02 0.02) = 0.373% HG12 ILE 19 - HN LYS+ 60 7.692% * 0.3075% (0.56 0.02 0.02) = 0.307% QG2 VAL 40 - HN LYS+ 60 7.692% * 0.1676% (0.31 0.02 0.02) = 0.168% HG2 LYS+ 120 - HN LYS+ 60 7.692% * 0.1354% (0.25 0.02 0.02) = 0.135% QD1 ILE 68 - HN LYS+ 60 7.692% * 0.0838% (0.15 0.02 0.02) = 0.084% QD2 LEU 9 - HN LYS+ 60 7.692% * 0.0838% (0.15 0.02 0.02) = 0.084% Peak 792 (0.94, 8.16, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 793 (2.09, 8.16, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB VAL 87 - HN SER 88 Peak unassigned. Peak 794 (7.60, 7.61, 117.98 ppm): 2 diagonal assignments: * HN ASP- 25 - HN ASP- 25 (0.96) kept HE21 GLN 16 - HE21 GLN 16 (0.52) kept Peak 795 (8.11, 7.61, 117.98 ppm): 12 chemical-shift based assignments, quality = 0.727, support = 2.79, residual support = 10.3: * T HN GLY 26 - HN ASP- 25 8.333% * 53.6172% (0.89 1.0 10.00 3.55 10.55) = 53.617% kept T HN SER 88 - HE21 GLN 16 8.333% * 17.8518% (0.69 1.0 10.00 0.86 0.12) = 17.852% kept T HN GLY 26 - HE21 GLN 16 8.333% * 15.5234% (0.63 1.0 10.00 0.82 1.01) = 15.523% kept O T HE22 GLN 16 - HE21 GLN 16 8.333% * 12.6760% (0.21 10.0 10.00 4.80 35.12) = 12.676% kept HN SER 88 - HN ASP- 25 8.333% * 0.0586% (0.98 1.0 1.00 0.02 0.02) = 0.059% HN GLY 2 - HN ASP- 25 8.333% * 0.0577% (0.96 1.0 1.00 0.02 0.02) = 0.058% HN HIS+ 3 - HN ASP- 25 8.333% * 0.0577% (0.96 1.0 1.00 0.02 0.02) = 0.058% HN GLY 2 - HE21 GLN 16 8.333% * 0.0410% (0.68 1.0 1.00 0.02 0.02) = 0.041% HN HIS+ 3 - HE21 GLN 16 8.333% * 0.0410% (0.68 1.0 1.00 0.02 0.02) = 0.041% HN VAL 122 - HN ASP- 25 8.333% * 0.0338% (0.56 1.0 1.00 0.02 0.02) = 0.034% HN VAL 122 - HE21 GLN 16 8.333% * 0.0240% (0.40 1.0 1.00 0.02 0.02) = 0.024% HE22 GLN 16 - HN ASP- 25 8.333% * 0.0179% (0.30 1.0 1.00 0.02 0.02) = 0.018% Peak 796 (2.62, 7.61, 117.98 ppm): 14 chemical-shift based assignments, quality = 0.878, support = 3.41, residual support = 42.9: * O HB2 ASP- 25 - HN ASP- 25 7.143% * 70.1199% (1.00 10.0 3.09 9.51) = 70.120% kept HD3 PRO 52 - HE21 GLN 16 7.143% * 13.9218% (0.56 1.0 7.09 258.54) = 13.922% kept HD3 PRO 52 - HN ASP- 25 7.143% * 6.2226% (0.79 1.0 2.25 0.69) = 6.223% kept HA1 GLY 58 - HE21 GLN 16 7.143% * 4.3682% (0.70 1.0 1.76 1.21) = 4.368% kept HB2 PHE 34 - HE21 GLN 16 7.143% * 1.8563% (0.32 1.0 1.66 7.29) = 1.856% kept HB2 ASP- 25 - HE21 GLN 16 7.143% * 1.2053% (0.71 1.0 0.48 0.02) = 1.205% kept HE2 LYS+ 20 - HE21 GLN 16 7.143% * 1.2038% (0.70 1.0 0.48 0.02) = 1.204% kept HB3 ASP- 82 - HE21 GLN 16 7.143% * 0.4565% (0.24 1.0 0.54 0.02) = 0.457% HB3 ASP- 36 - HE21 GLN 16 7.143% * 0.4165% (0.34 1.0 0.35 0.02) = 0.417% HE2 LYS+ 20 - HN ASP- 25 7.143% * 0.0700% (0.99 1.0 0.02 0.02) = 0.070% HA1 GLY 58 - HN ASP- 25 7.143% * 0.0698% (0.99 1.0 0.02 0.02) = 0.070% HB3 ASP- 36 - HN ASP- 25 7.143% * 0.0338% (0.48 1.0 0.02 0.02) = 0.034% HB2 PHE 34 - HN ASP- 25 7.143% * 0.0314% (0.45 1.0 0.02 0.02) = 0.031% HB3 ASP- 82 - HN ASP- 25 7.143% * 0.0239% (0.34 1.0 0.02 0.02) = 0.024% Peak 797 (9.35, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.701, support = 3.48, residual support = 5.99: * T HN THR 24 - HN ASP- 25 50.000% * 58.4857% (0.80 10.00 4.16 8.52) = 58.486% kept T HN THR 24 - HE21 GLN 16 50.000% * 41.5143% (0.57 10.00 2.52 2.43) = 41.514% kept Peak 798 (4.60, 7.61, 117.98 ppm): 10 chemical-shift based assignments, quality = 0.796, support = 3.37, residual support = 23.2: * O HA ASP- 25 - HN ASP- 25 10.000% * 88.6569% (0.86 10.0 3.27 9.51) = 88.657% kept HD3 PRO 52 - HE21 GLN 16 10.000% * 5.7011% (0.16 1.0 7.09 258.54) = 5.701% kept HD3 PRO 52 - HN ASP- 25 10.000% * 2.5482% (0.22 1.0 2.25 0.69) = 2.548% kept HA ASP- 25 - HE21 GLN 16 10.000% * 1.7506% (0.61 1.0 0.56 0.02) = 1.751% kept HA LEU 9 - HE21 GLN 16 10.000% * 1.0841% (0.51 1.0 0.41 0.02) = 1.084% kept HA HIS+ 6 - HN ASP- 25 10.000% * 0.0854% (0.83 1.0 0.02 0.02) = 0.085% HA LEU 9 - HN ASP- 25 10.000% * 0.0742% (0.72 1.0 0.02 0.02) = 0.074% HA HIS+ 6 - HE21 GLN 16 10.000% * 0.0606% (0.59 1.0 0.02 0.02) = 0.061% HA LYS+ 72 - HN ASP- 25 10.000% * 0.0228% (0.22 1.0 0.02 0.02) = 0.023% HA LYS+ 72 - HE21 GLN 16 10.000% * 0.0162% (0.16 1.0 0.02 0.02) = 0.016% Peak 799 (3.09, 7.61, 117.98 ppm): 10 chemical-shift based assignments, quality = 0.908, support = 3.49, residual support = 49.3: * O HB3 ASP- 25 - HN ASP- 25 10.000% * 65.8752% (1.00 10.0 3.02 9.51) = 65.875% kept HD3 PRO 52 - HE21 GLN 16 10.000% * 16.4722% (0.70 1.0 7.09 258.54) = 16.472% kept HD3 PRO 52 - HN ASP- 25 10.000% * 7.3625% (0.99 1.0 2.25 0.69) = 7.363% kept HA VAL 47 - HE21 GLN 16 10.000% * 4.8370% (0.68 1.0 2.14 6.91) = 4.837% kept HB2 LYS+ 78 - HE21 GLN 16 10.000% * 2.8790% (0.70 1.0 1.23 0.37) = 2.879% kept HA1 GLY 58 - HE21 GLN 16 10.000% * 1.3539% (0.23 1.0 1.76 1.21) = 1.354% kept HB3 ASP- 25 - HE21 GLN 16 10.000% * 1.0693% (0.71 1.0 0.46 0.02) = 1.069% kept HB2 LYS+ 78 - HN ASP- 25 10.000% * 0.0657% (0.99 1.0 0.02 0.02) = 0.066% HA VAL 47 - HN ASP- 25 10.000% * 0.0636% (0.96 1.0 0.02 0.02) = 0.064% HA1 GLY 58 - HN ASP- 25 10.000% * 0.0216% (0.33 1.0 0.02 0.02) = 0.022% Peak 800 (4.40, 7.61, 117.98 ppm): 24 chemical-shift based assignments, quality = 0.641, support = 2.82, residual support = 25.7: * O HA THR 24 - HN ASP- 25 4.167% * 69.7033% (0.76 10.0 2.83 8.52) = 69.703% kept HD3 PRO 52 - HE21 GLN 16 4.167% * 7.4688% (0.23 1.0 7.09 258.54) = 7.469% kept HA TRP 51 - HE21 GLN 16 4.167% * 4.2244% (0.34 1.0 2.68 6.21) = 4.224% kept HA VAL 73 - HE21 GLN 16 4.167% * 3.8434% (0.67 1.0 1.26 1.72) = 3.843% kept HA THR 24 - HE21 GLN 16 4.167% * 3.5677% (0.54 1.0 1.44 2.43) = 3.568% kept HD3 PRO 52 - HN ASP- 25 4.167% * 3.3383% (0.32 1.0 2.25 0.69) = 3.338% kept HA SER 88 - HE21 GLN 16 4.167% * 2.1979% (0.59 1.0 0.81 0.12) = 2.198% kept HA HIS+ 14 - HE21 GLN 16 4.167% * 1.3303% (0.51 1.0 0.57 2.43) = 1.330% kept HA LYS+ 66 - HE21 GLN 16 4.167% * 1.1483% (0.34 1.0 0.73 0.02) = 1.148% kept HA TRP 51 - HN ASP- 25 4.167% * 0.8289% (0.48 1.0 0.37 0.02) = 0.829% HA ASN 57 - HE21 GLN 16 4.167% * 0.6388% (0.20 1.0 0.71 0.02) = 0.639% HA THR 38 - HE21 GLN 16 4.167% * 0.5980% (0.10 1.0 1.36 1.97) = 0.598% HA LYS+ 60 - HE21 GLN 16 4.167% * 0.4391% (0.14 1.0 0.69 0.12) = 0.439% HA ALA 37 - HE21 GLN 16 4.167% * 0.2455% (0.18 1.0 0.30 0.02) = 0.245% HA VAL 73 - HN ASP- 25 4.167% * 0.0861% (0.94 1.0 0.02 0.02) = 0.086% HA SER 88 - HN ASP- 25 4.167% * 0.0762% (0.83 1.0 0.02 0.02) = 0.076% HA HIS+ 14 - HN ASP- 25 4.167% * 0.0662% (0.72 1.0 0.02 0.02) = 0.066% HA LYS+ 66 - HN ASP- 25 4.167% * 0.0444% (0.48 1.0 0.02 0.02) = 0.044% HA CYS 121 - HN ASP- 25 4.167% * 0.0444% (0.48 1.0 0.02 0.02) = 0.044% HA CYS 121 - HE21 GLN 16 4.167% * 0.0315% (0.34 1.0 0.02 0.02) = 0.032% HA ASN 57 - HN ASP- 25 4.167% * 0.0254% (0.28 1.0 0.02 0.02) = 0.025% HA ALA 37 - HN ASP- 25 4.167% * 0.0227% (0.25 1.0 0.02 0.02) = 0.023% HA LYS+ 60 - HN ASP- 25 4.167% * 0.0180% (0.20 1.0 0.02 0.02) = 0.018% HA THR 38 - HN ASP- 25 4.167% * 0.0123% (0.13 1.0 0.02 0.02) = 0.012% Peak 801 (1.73, 7.61, 117.98 ppm): 8 chemical-shift based assignments, quality = 0.612, support = 3.91, residual support = 40.3: HB ILE 48 - HE21 GLN 16 12.500% * 30.1897% (0.68 4.79 20.19) = 30.190% kept HB2 GLN 16 - HE21 GLN 16 12.500% * 26.6716% (0.59 4.89 35.12) = 26.672% kept HB3 GLU- 50 - HE21 GLN 16 12.500% * 12.0908% (0.61 2.13 1.55) = 12.091% kept HD3 PRO 52 - HE21 GLN 16 12.500% * 9.5400% (0.15 7.09 258.54) = 9.540% kept HB2 GLN 16 - HN ASP- 25 12.500% * 7.0167% (0.83 0.91 0.02) = 7.017% kept HB ILE 48 - HN ASP- 25 12.500% * 6.2445% (0.96 0.70 0.02) = 6.245% kept HD3 PRO 52 - HN ASP- 25 12.500% * 4.2641% (0.21 2.25 0.69) = 4.264% kept HB3 GLU- 50 - HN ASP- 25 12.500% * 3.9825% (0.86 0.50 0.02) = 3.983% kept Peak 802 (1.92, 7.61, 117.98 ppm): 30 chemical-shift based assignments, quality = 0.603, support = 2.55, residual support = 36.9: HB2 LEU 23 - HN ASP- 25 3.333% * 21.6262% (0.99 2.55 1.98) = 21.626% kept HB2 LEU 23 - HE21 GLN 16 3.333% * 16.5550% (0.70 2.75 13.83) = 16.555% kept HD3 PRO 52 - HE21 GLN 16 3.333% * 13.0492% (0.22 7.09 258.54) = 13.049% kept HB ILE 29 - HE21 GLN 16 3.333% * 10.1106% (0.61 1.93 2.62) = 10.111% kept HB3 GLU- 56 - HE21 GLN 16 3.333% * 6.5254% (0.71 1.08 0.53) = 6.525% kept HD3 PRO 52 - HN ASP- 25 3.333% * 5.8326% (0.30 2.25 0.69) = 5.833% kept HD3 LYS+ 63 - HE21 GLN 16 3.333% * 5.3669% (0.65 0.96 0.02) = 5.367% kept HB3 PRO 35 - HE21 GLN 16 3.333% * 4.8455% (0.68 0.83 0.02) = 4.845% kept HB3 GLU- 54 - HE21 GLN 16 3.333% * 3.8332% (0.51 0.87 1.19) = 3.833% kept HB3 MET 118 - HE21 GLN 16 3.333% * 2.5873% (0.40 0.76 0.71) = 2.587% kept HB2 PRO 116 - HE21 GLN 16 3.333% * 2.5774% (0.43 0.70 0.02) = 2.577% kept HB2 GLU- 75 - HE21 GLN 16 3.333% * 2.2703% (0.24 1.10 0.02) = 2.270% kept HB3 LYS+ 55 - HE21 GLN 16 3.333% * 2.0056% (0.14 1.68 2.71) = 2.006% kept HB3 GLN 102 - HE21 GLN 16 3.333% * 0.7070% (0.54 0.15 0.11) = 0.707% HG3 PRO 31 - HE21 GLN 16 3.333% * 0.6461% (0.11 0.69 0.13) = 0.646% HB3 GLU- 56 - HN ASP- 25 3.333% * 0.1701% (1.00 0.02 0.02) = 0.170% HB3 PRO 35 - HN ASP- 25 3.333% * 0.1641% (0.96 0.02 0.02) = 0.164% HD3 LYS+ 63 - HN ASP- 25 3.333% * 0.1570% (0.92 0.02 0.02) = 0.157% HB ILE 29 - HN ASP- 25 3.333% * 0.1475% (0.86 0.02 0.02) = 0.148% HB3 GLN 102 - HN ASP- 25 3.333% * 0.1300% (0.76 0.02 0.02) = 0.130% HB3 GLU- 54 - HN ASP- 25 3.333% * 0.1235% (0.72 0.02 0.02) = 0.123% HB2 PRO 116 - HN ASP- 25 3.333% * 0.1032% (0.60 0.02 0.02) = 0.103% HB3 MET 118 - HN ASP- 25 3.333% * 0.0963% (0.56 0.02 0.02) = 0.096% HG2 PRO 112 - HN ASP- 25 3.333% * 0.0895% (0.52 0.02 0.02) = 0.089% HG2 PRO 112 - HE21 GLN 16 3.333% * 0.0635% (0.37 0.02 0.02) = 0.064% HB2 GLU- 75 - HN ASP- 25 3.333% * 0.0580% (0.34 0.02 0.02) = 0.058% HB3 CYS 123 - HN ASP- 25 3.333% * 0.0580% (0.34 0.02 0.02) = 0.058% HB3 CYS 123 - HE21 GLN 16 3.333% * 0.0412% (0.24 0.02 0.02) = 0.041% HB3 LYS+ 55 - HN ASP- 25 3.333% * 0.0337% (0.20 0.02 0.02) = 0.034% HG3 PRO 31 - HN ASP- 25 3.333% * 0.0262% (0.15 0.02 0.02) = 0.026% Peak 803 (1.55, 7.61, 117.98 ppm): 24 chemical-shift based assignments, quality = 0.674, support = 2.89, residual support = 18.6: QG2 THR 24 - HN ASP- 25 4.167% * 26.1366% (0.98 3.96 8.52) = 26.137% kept HB3 LEU 23 - HN ASP- 25 4.167% * 13.5454% (0.92 2.18 1.98) = 13.545% kept HB3 LEU 23 - HE21 GLN 16 4.167% * 11.5875% (0.65 2.62 13.83) = 11.587% kept QG2 VAL 80 - HE21 GLN 16 4.167% * 9.4907% (0.43 3.27 8.35) = 9.491% kept QG2 THR 24 - HE21 GLN 16 4.167% * 9.1844% (0.69 1.96 2.43) = 9.184% kept HG13 ILE 29 - HE21 GLN 16 4.167% * 7.8987% (0.65 1.79 2.62) = 7.899% kept HG LEU 17 - HE21 GLN 16 4.167% * 5.5191% (0.24 3.38 22.84) = 5.519% kept HD3 PRO 52 - HE21 GLN 16 4.167% * 4.6224% (0.10 7.09 258.54) = 4.622% kept HB ILE 19 - HE21 GLN 16 4.167% * 2.4059% (0.22 1.63 1.44) = 2.406% kept HB3 LEU 90 - HE21 GLN 16 4.167% * 2.1045% (0.59 0.53 0.02) = 2.104% kept HD3 PRO 52 - HN ASP- 25 4.167% * 2.0661% (0.14 2.25 0.69) = 2.066% kept HB3 LEU 9 - HE21 GLN 16 4.167% * 1.6446% (0.59 0.41 0.02) = 1.645% kept HD3 LYS+ 60 - HE21 GLN 16 4.167% * 1.3482% (0.29 0.69 0.12) = 1.348% kept HG13 ILE 29 - HN ASP- 25 4.167% * 1.2144% (0.92 0.20 0.02) = 1.214% kept HG LEU 9 - HE21 GLN 16 4.167% * 0.6716% (0.24 0.41 0.02) = 0.672% HB3 LEU 9 - HN ASP- 25 4.167% * 0.1126% (0.83 0.02 0.02) = 0.113% HB3 LEU 90 - HN ASP- 25 4.167% * 0.1126% (0.83 0.02 0.02) = 0.113% QG2 VAL 80 - HN ASP- 25 4.167% * 0.0818% (0.60 0.02 0.02) = 0.082% HD3 LYS+ 60 - HN ASP- 25 4.167% * 0.0554% (0.41 0.02 0.02) = 0.055% HG LEU 17 - HN ASP- 25 4.167% * 0.0460% (0.34 0.02 0.02) = 0.046% HG LEU 9 - HN ASP- 25 4.167% * 0.0460% (0.34 0.02 0.02) = 0.046% HB ILE 19 - HN ASP- 25 4.167% * 0.0416% (0.31 0.02 0.02) = 0.042% HG3 LYS+ 60 - HN ASP- 25 4.167% * 0.0375% (0.28 0.02 0.02) = 0.037% HG3 LYS+ 60 - HE21 GLN 16 4.167% * 0.0266% (0.20 0.02 0.12) = 0.027% Peak 804 (8.58, 8.59, 117.77 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (0.93) kept Peak 805 (4.00, 8.59, 117.77 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 1.91, residual support = 4.28: * O HB THR 39 - HN THR 39 12.500% * 92.3336% (0.98 10.0 1.93 4.39) = 92.334% kept HB THR 38 - HN THR 39 12.500% * 3.8060% (0.33 1.0 2.33 5.22) = 3.806% kept HD3 PRO 52 - HN THR 39 12.500% * 3.4404% (0.59 1.0 1.19 0.82) = 3.440% kept HB3 HIS+ 5 - HN THR 39 12.500% * 0.0957% (0.98 1.0 0.02 0.02) = 0.096% HA LYS+ 44 - HN THR 39 12.500% * 0.0954% (0.98 1.0 0.02 0.02) = 0.095% HB3 SER 77 - HN THR 39 12.500% * 0.0897% (0.92 1.0 0.02 0.02) = 0.090% HB THR 95 - HN THR 39 12.500% * 0.0696% (0.71 1.0 0.02 0.02) = 0.070% HA1 GLY 92 - HN THR 39 12.500% * 0.0696% (0.71 1.0 0.02 0.02) = 0.070% Peak 806 (1.38, 8.59, 117.77 ppm): 10 chemical-shift based assignments, quality = 0.869, support = 1.42, residual support = 2.97: * QG2 THR 39 - HN THR 39 10.000% * 67.0294% (0.98 1.93 4.39) = 67.029% kept HG LEU 74 - HN THR 39 10.000% * 10.3332% (0.47 0.61 0.02) = 10.333% kept HB2 LYS+ 20 - HN THR 39 10.000% * 8.7296% (0.97 0.25 0.02) = 8.730% kept HB3 LYS+ 20 - HN THR 39 10.000% * 8.1304% (0.90 0.25 0.02) = 8.130% kept QB ALA 42 - HN THR 39 10.000% * 3.2256% (0.15 0.60 0.81) = 3.226% kept HG13 ILE 19 - HN THR 39 10.000% * 0.8596% (0.30 0.08 0.02) = 0.860% HB2 LYS+ 120 - HN THR 39 10.000% * 0.6945% (0.98 0.02 0.02) = 0.695% HD3 LYS+ 20 - HN THR 39 10.000% * 0.3941% (0.55 0.02 0.02) = 0.394% QB ALA 91 - HN THR 39 10.000% * 0.3662% (0.52 0.02 0.02) = 0.366% HG3 ARG+ 22 - HN THR 39 10.000% * 0.2374% (0.33 0.02 0.02) = 0.237% Peak 807 (1.54, 8.59, 117.77 ppm): 13 chemical-shift based assignments, quality = 0.523, support = 0.322, residual support = 0.0831: HB3 LEU 9 - HN THR 39 7.692% * 35.3774% (0.67 0.35 0.02) = 35.377% kept HG LEU 17 - HN THR 39 7.692% * 17.5047% (0.22 0.53 0.29) = 17.505% kept HB3 LEU 23 - HN THR 39 7.692% * 13.5045% (0.97 0.09 0.02) = 13.505% kept HG LEU 74 - HN THR 39 7.692% * 12.8181% (0.14 0.61 0.02) = 12.818% kept HG LEU 43 - HN THR 39 7.692% * 6.2862% (0.22 0.19 0.02) = 6.286% kept QG2 THR 24 - HN THR 39 7.692% * 2.6662% (0.88 0.02 0.02) = 2.666% kept HG13 ILE 29 - HN THR 39 7.692% * 2.3805% (0.78 0.02 0.02) = 2.380% kept HB ILE 19 - HN THR 39 7.692% * 2.3541% (0.19 0.08 0.02) = 2.354% kept QG2 VAL 80 - HN THR 39 7.692% * 2.2720% (0.75 0.02 0.71) = 2.272% kept HB3 LEU 90 - HN THR 39 7.692% * 2.0421% (0.67 0.02 0.02) = 2.042% kept HG LEU 9 - HN THR 39 7.692% * 1.4471% (0.48 0.02 0.02) = 1.447% kept HD3 LYS+ 60 - HN THR 39 7.692% * 0.8266% (0.27 0.02 0.02) = 0.827% HG3 LYS+ 60 - HN THR 39 7.692% * 0.5206% (0.17 0.02 0.02) = 0.521% Not enough support, support cutoff is 0.35 Peak unassigned. Peak 808 (4.74, 8.59, 117.77 ppm): 7 chemical-shift based assignments, quality = 0.63, support = 0.934, residual support = 1.32: HA VAL 40 - HN THR 39 14.286% * 73.9012% (0.75 0.95 1.57) = 73.901% kept HD3 PRO 52 - HN THR 39 14.286% * 19.4089% (0.16 1.19 0.82) = 19.409% kept HA HIS+ 7 - HN THR 39 14.286% * 1.9949% (0.96 0.02 0.02) = 1.995% kept HA MET 118 - HN THR 39 14.286% * 1.6999% (0.82 0.02 0.02) = 1.700% kept HA HIS+ 5 - HN THR 39 14.286% * 1.6296% (0.78 0.02 0.02) = 1.630% kept HA PRO 31 - HN THR 39 14.286% * 0.9124% (0.44 0.02 0.02) = 0.912% HA2 GLY 30 - HN THR 39 14.286% * 0.4531% (0.22 0.02 0.02) = 0.453% Peak 809 (8.74, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.748, support = 0.02, residual support = 0.02: HN ILE 101 - HN THR 39 25.000% * 29.3549% (0.85 0.02 0.02) = 29.355% kept HN GLU- 56 - HN THR 39 25.000% * 28.2666% (0.82 0.02 0.02) = 28.267% kept HN VAL 62 - HN THR 39 25.000% * 24.5738% (0.71 0.02 0.02) = 24.574% kept HN PHE 34 - HN THR 39 25.000% * 17.8046% (0.52 0.02 0.02) = 17.805% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 810 (7.72, 8.59, 117.77 ppm): 3 chemical-shift based assignments, quality = 0.498, support = 1.3, residual support = 2.34: T HE21 GLN 16 - HN THR 39 33.333% * 67.7957% (0.45 10.00 1.64 3.08) = 67.796% kept T HN ALA 42 - HN THR 39 33.333% * 32.0388% (0.59 10.00 0.59 0.81) = 32.039% kept HN VAL 13 - HN THR 39 33.333% * 0.1655% (0.90 1.00 0.02 0.02) = 0.165% Peak 811 (7.88, 8.59, 117.77 ppm): 6 chemical-shift based assignments, quality = 0.696, support = 2.39, residual support = 3.96: T HE22 GLN 16 - HN THR 39 16.667% * 49.9762% (0.84 10.00 1.82 3.08) = 49.976% kept * T HN THR 38 - HN THR 39 16.667% * 41.3951% (0.63 10.00 3.24 5.22) = 41.395% kept T HE21 GLN 16 - HN THR 39 16.667% * 8.4879% (0.16 10.00 1.64 3.08) = 8.488% kept HN LEU 90 - HN THR 39 16.667% * 0.0638% (0.98 1.00 0.02 0.02) = 0.064% HN LYS+ 44 - HN THR 39 16.667% * 0.0591% (0.90 1.00 0.02 0.02) = 0.059% HD22 ASN 89 - HN THR 39 16.667% * 0.0178% (0.27 1.00 0.02 0.02) = 0.018% Peak 812 (8.01, 8.02, 117.84 ppm): 2 diagonal assignments: * HN SER 27 - HN SER 27 (0.97) kept HE22 GLN 16 - HE22 GLN 16 (0.63) kept Peak 813 (4.36, 8.02, 117.84 ppm): 30 chemical-shift based assignments, quality = 0.843, support = 1.96, residual support = 10.9: * O HA1 GLY 26 - HN SER 27 3.333% * 50.3313% (0.96 10.0 2.41 4.10) = 50.331% kept O HA2 GLY 26 - HN SER 27 3.333% * 34.1532% (0.87 10.0 1.50 4.10) = 34.153% kept HD3 PRO 52 - HE22 GLN 16 3.333% * 2.8285% (0.27 1.0 3.97 258.54) = 2.828% kept HA VAL 73 - HE22 GLN 16 3.333% * 2.4353% (0.77 1.0 1.21 1.72) = 2.435% kept HD3 PRO 52 - HN SER 27 3.333% * 1.8450% (0.34 1.0 2.06 1.99) = 1.845% kept HB THR 61 - HE22 GLN 16 3.333% * 1.6434% (0.44 1.0 1.44 0.56) = 1.643% kept HA THR 38 - HE22 GLN 16 3.333% * 1.6227% (0.47 1.0 1.32 1.97) = 1.623% kept HA LYS+ 117 - HE22 GLN 16 3.333% * 1.0103% (0.74 1.0 0.52 0.10) = 1.010% kept HA1 GLY 26 - HE22 GLN 16 3.333% * 1.0100% (0.76 1.0 0.50 1.01) = 1.010% kept HA2 GLY 26 - HE22 GLN 16 3.333% * 0.8969% (0.69 1.0 0.50 1.01) = 0.897% HA LYS+ 60 - HE22 GLN 16 3.333% * 0.6767% (0.38 1.0 0.69 0.12) = 0.677% HA TRP 51 - HE22 GLN 16 3.333% * 0.5457% (0.15 1.0 1.36 6.21) = 0.546% HA ASN 57 - HE22 GLN 16 3.333% * 0.2864% (0.29 1.0 0.38 0.02) = 0.286% HA ALA 37 - HE22 GLN 16 3.333% * 0.1865% (0.32 1.0 0.22 0.02) = 0.186% HA MET 1 - HN SER 27 3.333% * 0.0507% (0.97 1.0 0.02 0.02) = 0.051% HA VAL 73 - HN SER 27 3.333% * 0.0505% (0.96 1.0 0.02 0.02) = 0.050% HA LYS+ 117 - HN SER 27 3.333% * 0.0490% (0.94 1.0 0.02 0.02) = 0.049% HA HIS+ 3 - HN SER 27 3.333% * 0.0480% (0.92 1.0 0.02 0.02) = 0.048% HB3 HIS+ 4 - HN SER 27 3.333% * 0.0407% (0.78 1.0 0.02 0.02) = 0.041% HA MET 1 - HE22 GLN 16 3.333% * 0.0403% (0.77 1.0 0.02 0.02) = 0.040% HA HIS+ 3 - HE22 GLN 16 3.333% * 0.0382% (0.73 1.0 0.02 0.02) = 0.038% HB3 HIS+ 4 - HE22 GLN 16 3.333% * 0.0324% (0.62 1.0 0.02 0.02) = 0.032% HA THR 38 - HN SER 27 3.333% * 0.0308% (0.59 1.0 0.02 0.02) = 0.031% HB THR 61 - HN SER 27 3.333% * 0.0287% (0.55 1.0 0.02 0.02) = 0.029% HA VAL 94 - HN SER 27 3.333% * 0.0247% (0.47 1.0 0.02 0.02) = 0.025% HA LYS+ 60 - HN SER 27 3.333% * 0.0247% (0.47 1.0 0.02 0.02) = 0.025% HA ALA 37 - HN SER 27 3.333% * 0.0209% (0.40 1.0 0.02 0.02) = 0.021% HA VAL 94 - HE22 GLN 16 3.333% * 0.0197% (0.38 1.0 0.02 0.02) = 0.020% HA ASN 57 - HN SER 27 3.333% * 0.0191% (0.36 1.0 0.02 0.02) = 0.019% HA TRP 51 - HN SER 27 3.333% * 0.0100% (0.19 1.0 0.02 0.02) = 0.010% Peak 814 (3.78, 8.02, 117.84 ppm): 12 chemical-shift based assignments, quality = 0.592, support = 2.23, residual support = 38.6: * O HB3 SER 27 - HN SER 27 8.333% * 64.6107% (0.59 10.0 1.90 2.57) = 64.611% kept HD3 PRO 52 - HE22 GLN 16 8.333% * 13.5128% (0.59 1.0 3.97 258.54) = 13.513% kept HD3 PRO 52 - HN SER 27 8.333% * 8.8143% (0.74 1.0 2.06 1.99) = 8.814% kept HA ILE 48 - HE22 GLN 16 8.333% * 8.1540% (0.63 1.0 2.24 20.19) = 8.154% kept HA LYS+ 44 - HE22 GLN 16 8.333% * 3.3437% (0.20 1.0 2.85 6.79) = 3.344% kept HA ILE 48 - HN SER 27 8.333% * 1.1360% (0.79 1.0 0.25 0.02) = 1.136% kept HD3 PRO 104 - HE22 GLN 16 8.333% * 0.2968% (0.12 1.0 0.43 0.02) = 0.297% HB3 SER 27 - HE22 GLN 16 8.333% * 0.0540% (0.47 1.0 0.02 0.02) = 0.054% HA LYS+ 44 - HN SER 27 8.333% * 0.0294% (0.25 1.0 0.02 0.02) = 0.029% HD3 PRO 112 - HN SER 27 8.333% * 0.0173% (0.15 1.0 0.02 0.02) = 0.017% HD3 PRO 104 - HN SER 27 8.333% * 0.0173% (0.15 1.0 0.02 0.02) = 0.017% HD3 PRO 112 - HE22 GLN 16 8.333% * 0.0137% (0.12 1.0 0.02 0.02) = 0.014% Peak 815 (3.69, 8.02, 117.84 ppm): 12 chemical-shift based assignments, quality = 0.69, support = 2.13, residual support = 46.1: * O HA SER 27 - HN SER 27 8.333% * 60.9606% (0.67 10.0 2.01 2.57) = 60.961% kept HD3 PRO 52 - HE22 GLN 16 8.333% * 11.4974% (0.63 1.0 3.97 258.54) = 11.497% kept HA ILE 48 - HE22 GLN 16 8.333% * 7.9073% (0.77 1.0 2.24 20.19) = 7.907% kept HD3 PRO 52 - HN SER 27 8.333% * 7.4996% (0.80 1.0 2.06 1.99) = 7.500% kept HD2 PRO 52 - HE22 GLN 16 8.333% * 5.0078% (0.74 1.0 1.47 258.54) = 5.008% kept HA LYS+ 81 - HE22 GLN 16 8.333% * 2.8732% (0.64 1.0 0.97 1.17) = 2.873% kept HD2 PRO 52 - HN SER 27 8.333% * 2.5956% (0.94 1.0 0.61 1.99) = 2.596% kept HA ILE 48 - HN SER 27 8.333% * 1.1016% (0.97 1.0 0.25 0.02) = 1.102% kept HA SER 27 - HE22 GLN 16 8.333% * 0.3796% (0.53 1.0 0.16 0.02) = 0.380% HA LYS+ 81 - HN SER 27 8.333% * 0.0741% (0.81 1.0 0.02 0.02) = 0.074% HB2 HIS+ 4 - HN SER 27 8.333% * 0.0574% (0.63 1.0 0.02 0.02) = 0.057% HB2 HIS+ 4 - HE22 GLN 16 8.333% * 0.0457% (0.50 1.0 0.02 0.02) = 0.046% Peak 816 (3.51, 8.02, 117.84 ppm): 8 chemical-shift based assignments, quality = 0.707, support = 2.78, residual support = 112.1: HD3 PRO 52 - HE22 GLN 16 12.500% * 41.9025% (0.71 3.97 258.54) = 41.902% kept HD3 PRO 52 - HN SER 27 12.500% * 27.3327% (0.89 2.06 1.99) = 27.333% kept HB3 SER 69 - HE22 GLN 16 12.500% * 17.9705% (0.69 1.75 5.60) = 17.971% kept HA ILE 48 - HE22 GLN 16 12.500% * 10.7276% (0.32 2.24 20.19) = 10.728% kept HA ILE 48 - HN SER 27 12.500% * 1.4945% (0.40 0.25 0.02) = 1.495% kept HB3 SER 69 - HN SER 27 12.500% * 0.2584% (0.87 0.02 0.02) = 0.258% HA1 GLY 30 - HN SER 27 12.500% * 0.1748% (0.59 0.02 0.02) = 0.175% HA1 GLY 30 - HE22 GLN 16 12.500% * 0.1391% (0.47 0.02 0.02) = 0.139% Peak 817 (3.86, 8.02, 117.84 ppm): 24 chemical-shift based assignments, quality = 0.522, support = 2.66, residual support = 90.1: HD3 PRO 52 - HE22 GLN 16 4.167% * 33.1637% (0.55 3.97 258.54) = 33.164% kept HD3 PRO 52 - HN SER 27 4.167% * 21.6324% (0.69 2.06 1.99) = 21.632% kept HA LYS+ 44 - HE22 GLN 16 4.167% * 20.1859% (0.46 2.85 6.79) = 20.186% kept HA ILE 48 - HE22 GLN 16 4.167% * 12.5721% (0.37 2.24 20.19) = 12.572% kept HB3 SER 88 - HE22 GLN 16 4.167% * 4.1774% (0.71 0.38 0.12) = 4.177% kept HA VAL 13 - HE22 GLN 16 4.167% * 2.1338% (0.19 0.73 0.02) = 2.134% kept HA ILE 48 - HN SER 27 4.167% * 1.7515% (0.46 0.25 0.02) = 1.752% kept HA VAL 87 - HE22 GLN 16 4.167% * 1.2413% (0.67 0.12 0.02) = 1.241% kept HA VAL 13 - HN SER 27 4.167% * 1.2070% (0.24 0.33 0.02) = 1.207% kept HD3 PRO 86 - HN SER 27 4.167% * 0.2806% (0.92 0.02 0.02) = 0.281% HB3 SER 88 - HN SER 27 4.167% * 0.2738% (0.89 0.02 0.02) = 0.274% HA VAL 87 - HN SER 27 4.167% * 0.2573% (0.84 0.02 0.02) = 0.257% HD3 PRO 86 - HE22 GLN 16 4.167% * 0.2232% (0.73 0.02 0.02) = 0.223% HA LYS+ 44 - HN SER 27 4.167% * 0.1778% (0.58 0.02 0.02) = 0.178% HB2 SER 85 - HN SER 27 4.167% * 0.1560% (0.51 0.02 0.02) = 0.156% HB2 SER 85 - HE22 GLN 16 4.167% * 0.1241% (0.41 0.02 0.02) = 0.124% HA VAL 125 - HN SER 27 4.167% * 0.0825% (0.27 0.02 0.02) = 0.082% HD2 PRO 116 - HN SER 27 4.167% * 0.0660% (0.22 0.02 0.02) = 0.066% HA VAL 125 - HE22 GLN 16 4.167% * 0.0656% (0.21 0.02 0.02) = 0.066% HD2 PRO 116 - HE22 GLN 16 4.167% * 0.0525% (0.17 0.02 0.02) = 0.053% HD2 PRO 86 - HN SER 27 4.167% * 0.0519% (0.17 0.02 0.02) = 0.052% HA2 GLY 92 - HN SER 27 4.167% * 0.0458% (0.15 0.02 0.02) = 0.046% HD2 PRO 86 - HE22 GLN 16 4.167% * 0.0413% (0.14 0.02 0.02) = 0.041% HA2 GLY 92 - HE22 GLN 16 4.167% * 0.0364% (0.12 0.02 0.02) = 0.036% Peak 818 (1.71, 8.02, 117.84 ppm): 12 chemical-shift based assignments, quality = 0.479, support = 2.81, residual support = 47.2: HB2 GLN 16 - HE22 GLN 16 8.333% * 43.6145% (0.62 3.94 35.12) = 43.614% kept HB ILE 48 - HE22 GLN 16 8.333% * 17.5715% (0.47 2.09 20.19) = 17.572% kept HD3 PRO 52 - HE22 GLN 16 8.333% * 10.8508% (0.15 3.97 258.54) = 10.851% kept HB ILE 48 - HN SER 27 8.333% * 8.5499% (0.59 0.81 0.02) = 8.550% kept HD3 PRO 52 - HN SER 27 8.333% * 7.0779% (0.19 2.06 1.99) = 7.078% kept HD3 LYS+ 55 - HE22 GLN 16 8.333% * 4.3780% (0.21 1.14 2.71) = 4.378% kept HB2 GLN 16 - HN SER 27 8.333% * 3.9683% (0.78 0.28 0.02) = 3.968% kept HB VAL 99 - HE22 GLN 16 8.333% * 2.6951% (0.21 0.70 0.61) = 2.695% kept HB3 GLU- 50 - HE22 GLN 16 8.333% * 1.0318% (0.15 0.38 1.55) = 1.032% kept HD3 LYS+ 55 - HN SER 27 8.333% * 0.0967% (0.27 0.02 0.02) = 0.097% HB VAL 99 - HN SER 27 8.333% * 0.0967% (0.27 0.02 0.02) = 0.097% HB3 GLU- 50 - HN SER 27 8.333% * 0.0688% (0.19 0.02 0.02) = 0.069% Peak 819 (8.18, 8.02, 117.84 ppm): 14 chemical-shift based assignments, quality = 0.347, support = 1.98, residual support = 6.15: T HN GLU- 45 - HE22 GLN 16 7.143% * 27.6836% (0.12 10.00 2.70 9.09) = 27.684% kept HN ALA 33 - HE22 GLN 16 7.143% * 23.2745% (0.56 1.00 3.57 14.39) = 23.275% kept T HN SER 77 - HE22 GLN 16 7.143% * 16.8588% (0.10 10.00 1.39 1.26) = 16.859% kept T HN SER 41 - HE22 GLN 16 7.143% * 16.5005% (0.41 10.00 0.35 0.29) = 16.501% kept HN LYS+ 120 - HE22 GLN 16 7.143% * 6.3377% (0.76 1.00 0.71 0.15) = 6.338% kept HN ASN 119 - HE22 GLN 16 7.143% * 6.3031% (0.67 1.00 0.81 0.21) = 6.303% kept HN LYS+ 117 - HE22 GLN 16 7.143% * 2.1651% (0.38 1.00 0.50 0.10) = 2.165% kept HN LYS+ 120 - HN SER 27 7.143% * 0.2235% (0.96 1.00 0.02 0.02) = 0.224% HN ASN 119 - HN SER 27 7.143% * 0.1956% (0.84 1.00 0.02 0.02) = 0.196% HN ALA 33 - HN SER 27 7.143% * 0.1638% (0.70 1.00 0.02 0.02) = 0.164% HN SER 41 - HN SER 27 7.143% * 0.1186% (0.51 1.00 0.02 0.02) = 0.119% HN LYS+ 117 - HN SER 27 7.143% * 0.1098% (0.47 1.00 0.02 0.02) = 0.110% HN GLU- 45 - HN SER 27 7.143% * 0.0348% (0.15 1.00 0.02 0.02) = 0.035% HN SER 77 - HN SER 27 7.143% * 0.0305% (0.13 1.00 0.02 0.02) = 0.031% Peak 820 (9.07, 7.25, 117.88 ppm): 2 chemical-shift based assignments, quality = 0.745, support = 0.697, residual support = 1.08: T HN GLU- 54 - HE21 GLN 16 50.000% * 90.7982% (0.75 10.00 0.69 1.19) = 90.798% kept HN LYS+ 66 - HE21 GLN 16 50.000% * 9.2018% (0.70 1.00 0.75 0.02) = 9.202% kept 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): 15 chemical-shift based assignments, quality = 0.752, support = 1.12, residual support = 1.15: HA1 GLY 26 - HN ASP- 28 6.667% * 43.0796% (0.92 1.40 0.77) = 43.080% kept HA2 GLY 26 - HN ASP- 28 6.667% * 28.1844% (0.98 0.86 0.77) = 28.184% kept HD3 PRO 52 - HN ASP- 28 6.667% * 15.7169% (0.35 1.35 3.83) = 15.717% kept HA TRP 51 - HN ASP- 28 6.667% * 7.7014% (0.31 0.75 0.02) = 7.701% kept HA LYS+ 117 - HN ASP- 28 6.667% * 0.6654% (1.00 0.02 0.02) = 0.665% HA VAL 73 - HN ASP- 28 6.667% * 0.6638% (1.00 0.02 0.02) = 0.664% HA MET 1 - HN ASP- 28 6.667% * 0.6522% (0.98 0.02 0.02) = 0.652% HB3 HIS+ 4 - HN ASP- 28 6.667% * 0.6142% (0.92 0.02 0.02) = 0.614% HA HIS+ 3 - HN ASP- 28 6.667% * 0.5558% (0.83 0.02 0.02) = 0.556% HA THR 38 - HN ASP- 28 6.667% * 0.5085% (0.76 0.02 0.02) = 0.509% HA LYS+ 60 - HN ASP- 28 6.667% * 0.4304% (0.65 0.02 0.02) = 0.430% HA ALA 37 - HN ASP- 28 6.667% * 0.3767% (0.57 0.02 0.02) = 0.377% HA ASN 57 - HN ASP- 28 6.667% * 0.3501% (0.53 0.02 0.02) = 0.350% HB THR 61 - HN ASP- 28 6.667% * 0.2736% (0.41 0.02 0.02) = 0.274% HA VAL 94 - HN ASP- 28 6.667% * 0.2270% (0.34 0.02 0.02) = 0.227% 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 = 0.688, support = 1.2, residual support = 3.39: HD3 PRO 52 - HN ASP- 28 10.000% * 88.3980% (0.71 1.35 3.83) = 88.398% kept HA ILE 48 - HN ASP- 28 10.000% * 4.0215% (0.51 0.09 0.02) = 4.021% kept HD3 PRO 86 - HN ASP- 28 10.000% * 1.7998% (0.98 0.02 0.02) = 1.800% kept HB3 SER 88 - HN ASP- 28 10.000% * 1.1878% (0.65 0.02 0.02) = 1.188% kept HA VAL 87 - HN ASP- 28 10.000% * 1.0395% (0.57 0.02 0.02) = 1.040% kept HA LYS+ 44 - HN ASP- 28 10.000% * 1.0315% (0.56 0.02 0.02) = 1.031% kept HA VAL 13 - HN ASP- 28 10.000% * 0.9660% (0.53 0.02 0.02) = 0.966% HA2 GLY 92 - HN ASP- 28 10.000% * 0.6891% (0.37 0.02 0.02) = 0.689% HB2 SER 85 - HN ASP- 28 10.000% * 0.4578% (0.25 0.02 0.02) = 0.458% HD3 PRO 116 - HN ASP- 28 10.000% * 0.4088% (0.22 0.02 0.02) = 0.409% Peak 827 (3.75, 8.29, 117.49 ppm): 6 chemical-shift based assignments, quality = 0.674, support = 2.0, residual support = 3.57: * HB3 SER 27 - HN ASP- 28 16.667% * 57.1515% (0.61 2.59 3.67) = 57.151% kept HD3 PRO 52 - HN ASP- 28 16.667% * 38.4797% (0.78 1.35 3.83) = 38.480% kept HA ILE 48 - HN ASP- 28 16.667% * 2.8641% (0.92 0.09 0.02) = 2.864% kept HD3 PRO 104 - HN ASP- 28 16.667% * 0.7255% (1.00 0.02 0.02) = 0.726% HA LEU 43 - HN ASP- 28 16.667% * 0.6521% (0.90 0.02 0.02) = 0.652% HA LYS+ 44 - HN ASP- 28 16.667% * 0.1271% (0.17 0.02 0.02) = 0.127% Peak 828 (2.11, 8.29, 117.49 ppm): 14 chemical-shift based assignments, quality = 0.342, support = 2.76, residual support = 27.6: O HB2 ASP- 28 - HN ASP- 28 7.143% * 90.7929% (0.34 10.0 2.93 30.13) = 90.793% kept HD3 PRO 52 - HN ASP- 28 7.143% * 7.6813% (0.43 1.0 1.35 3.83) = 7.681% kept HG3 GLU- 56 - HN ASP- 28 7.143% * 0.2609% (0.98 1.0 0.02 0.02) = 0.261% HB3 LEU 43 - HN ASP- 28 7.143% * 0.2569% (0.96 1.0 0.02 0.02) = 0.257% HB3 GLU- 75 - HN ASP- 28 7.143% * 0.2520% (0.95 1.0 0.02 0.02) = 0.252% HB VAL 65 - HN ASP- 28 7.143% * 0.1614% (0.61 1.0 0.02 0.02) = 0.161% HB VAL 87 - HN ASP- 28 7.143% * 0.1507% (0.57 1.0 0.02 0.02) = 0.151% HB VAL 47 - HN ASP- 28 7.143% * 0.0908% (0.34 1.0 0.02 0.02) = 0.091% HB VAL 125 - HN ASP- 28 7.143% * 0.0740% (0.28 1.0 0.02 0.02) = 0.074% HB2 LEU 43 - HN ASP- 28 7.143% * 0.0664% (0.25 1.0 0.02 0.02) = 0.066% HB2 LYS+ 110 - HN ASP- 28 7.143% * 0.0593% (0.22 1.0 0.02 0.02) = 0.059% HA1 GLY 58 - HN ASP- 28 7.143% * 0.0541% (0.20 1.0 0.02 0.02) = 0.054% HG3 GLN 102 - HN ASP- 28 7.143% * 0.0527% (0.20 1.0 0.02 0.02) = 0.053% HD3 LYS+ 110 - HN ASP- 28 7.143% * 0.0466% (0.17 1.0 0.02 0.02) = 0.047% Peak 829 (2.37, 8.29, 117.49 ppm): 7 chemical-shift based assignments, quality = 0.427, support = 2.88, residual support = 27.6: O HB3 ASP- 28 - HN ASP- 28 14.286% * 90.3463% (0.41 10.0 3.05 30.13) = 90.346% kept HD3 PRO 52 - HN ASP- 28 14.286% * 9.0809% (0.61 1.0 1.35 3.83) = 9.081% kept HG2 GLU- 18 - HN ASP- 28 14.286% * 0.2121% (0.96 1.0 0.02 0.02) = 0.212% HA1 GLY 58 - HN ASP- 28 14.286% * 0.1434% (0.65 1.0 0.02 0.02) = 0.143% HB2 CYS 121 - HN ASP- 28 14.286% * 0.1156% (0.53 1.0 0.02 0.02) = 0.116% HG3 GLU- 50 - HN ASP- 28 14.286% * 0.0678% (0.31 1.0 0.02 0.02) = 0.068% HB2 HIS+ 3 - HN ASP- 28 14.286% * 0.0339% (0.15 1.0 0.02 0.02) = 0.034% Peak 830 (5.97, 8.29, 117.49 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.0, residual support = 30.1: O HA ASP- 28 - HN ASP- 28 100.000% *100.0000% (0.49 10.0 3.00 30.13) = 100.000% kept Peak 831 (3.66, 8.29, 117.49 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 2.27, residual support = 3.66: * O HA SER 27 - HN ASP- 28 20.000% * 90.2789% (0.69 10.0 2.39 3.67) = 90.279% kept HD3 PRO 52 - HN ASP- 28 20.000% * 7.4149% (0.84 1.0 1.35 3.83) = 7.415% kept HD2 PRO 52 - HN ASP- 28 20.000% * 1.6812% (0.34 1.0 0.75 3.83) = 1.681% kept HA ILE 48 - HN ASP- 28 20.000% * 0.5559% (0.98 1.0 0.09 0.02) = 0.556% HA LYS+ 81 - HN ASP- 28 20.000% * 0.0691% (0.53 1.0 0.02 0.02) = 0.069% Peak 832 (2.65, 7.66, 117.30 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 5.42, residual support = 183.0: HD3 PRO 52 - HE21 GLN 16 16.667% * 70.6836% (0.45 7.09 258.54) = 70.684% kept HA1 GLY 58 - HE21 GLN 16 16.667% * 21.7423% (0.56 1.76 1.21) = 21.742% kept HB3 ASP- 82 - HE21 GLN 16 16.667% * 5.7513% (0.49 0.54 0.02) = 5.751% kept HE2 LYS+ 20 - HE21 GLN 16 16.667% * 0.9222% (0.09 0.48 0.02) = 0.922% HB2 ASP- 25 - HE21 GLN 16 16.667% * 0.8081% (0.08 0.48 0.02) = 0.808% HE2 LYS+ 120 - HE21 GLN 16 16.667% * 0.0925% (0.21 0.02 0.15) = 0.093% 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): 33 chemical-shift based assignments, quality = 0.837, support = 2.01, residual support = 7.15: O QB ALA 37 - HN ALA 37 3.030% * 79.1850% (0.96 10.0 2.19 7.97) = 79.185% kept QG2 THR 38 - HN ALA 37 3.030% * 5.8577% (0.96 1.0 1.48 4.45) = 5.858% kept QG2 THR 38 - HE21 GLN 16 3.030% * 2.3069% (0.33 1.0 1.72 1.97) = 2.307% kept HD3 LYS+ 44 - HE22 GLN 16 3.030% * 1.9869% (0.19 1.0 2.54 6.79) = 1.987% kept HD3 LYS+ 44 - HE21 GLN 16 3.030% * 1.4054% (0.30 1.0 1.13 6.79) = 1.405% kept HG LEU 74 - HE21 GLN 16 3.030% * 1.2765% (0.13 1.0 2.35 12.10) = 1.276% kept QG2 THR 38 - HE22 GLN 16 3.030% * 1.1707% (0.20 1.0 1.39 1.97) = 1.171% kept HG LEU 74 - HE22 GLN 16 3.030% * 1.0326% (0.08 1.0 3.03 12.10) = 1.033% kept HG3 LYS+ 55 - HE22 GLN 16 3.030% * 0.9190% (0.12 1.0 1.86 2.71) = 0.919% HG3 LYS+ 55 - HE21 GLN 16 3.030% * 0.8671% (0.19 1.0 1.10 2.71) = 0.867% HG3 LYS+ 108 - HE21 GLN 16 3.030% * 0.5789% (0.30 1.0 0.46 0.38) = 0.579% QB ALA 42 - HE22 GLN 16 3.030% * 0.5384% (0.20 1.0 0.67 0.02) = 0.538% QB ALA 37 - HE21 GLN 16 3.030% * 0.4085% (0.33 1.0 0.30 0.02) = 0.409% HB3 LYS+ 60 - HE21 GLN 16 3.030% * 0.3714% (0.12 1.0 0.78 0.12) = 0.371% HG3 LYS+ 108 - HE22 GLN 16 3.030% * 0.3408% (0.19 1.0 0.44 0.38) = 0.341% HB3 LYS+ 60 - HE22 GLN 16 3.030% * 0.3122% (0.07 1.0 1.05 0.12) = 0.312% HD3 LYS+ 20 - HE21 GLN 16 3.030% * 0.2533% (0.15 1.0 0.41 0.02) = 0.253% HD3 LYS+ 113 - HE21 GLN 16 3.030% * 0.2154% (0.20 1.0 0.26 0.02) = 0.215% HG LEU 90 - HE21 GLN 16 3.030% * 0.1980% (0.09 1.0 0.51 0.02) = 0.198% QB ALA 37 - HE22 GLN 16 3.030% * 0.1892% (0.20 1.0 0.22 0.02) = 0.189% HG LEU 90 - HE22 GLN 16 3.030% * 0.1033% (0.06 1.0 0.43 0.02) = 0.103% QB ALA 42 - HN ALA 37 3.030% * 0.0757% (0.92 1.0 0.02 0.02) = 0.076% HD3 LYS+ 44 - HN ALA 37 3.030% * 0.0736% (0.89 1.0 0.02 0.02) = 0.074% HG3 LYS+ 108 - HN ALA 37 3.030% * 0.0736% (0.89 1.0 0.02 0.02) = 0.074% HD3 LYS+ 113 - HN ALA 37 3.030% * 0.0498% (0.60 1.0 0.02 0.02) = 0.050% HG3 LYS+ 55 - HN ALA 37 3.030% * 0.0465% (0.56 1.0 0.02 0.02) = 0.046% HD3 LYS+ 20 - HN ALA 37 3.030% * 0.0368% (0.45 1.0 0.02 0.02) = 0.037% HG LEU 74 - HN ALA 37 3.030% * 0.0320% (0.39 1.0 0.02 0.02) = 0.032% HB3 LYS+ 60 - HN ALA 37 3.030% * 0.0280% (0.34 1.0 0.02 0.02) = 0.028% QB ALA 42 - HE21 GLN 16 3.030% * 0.0257% (0.31 1.0 0.02 0.02) = 0.026% HG LEU 90 - HN ALA 37 3.030% * 0.0228% (0.28 1.0 0.02 0.02) = 0.023% HD3 LYS+ 113 - HE22 GLN 16 3.030% * 0.0106% (0.13 1.0 0.02 0.02) = 0.011% HD3 LYS+ 20 - HE22 GLN 16 3.030% * 0.0078% (0.09 1.0 0.02 0.02) = 0.008% Peak 835 (7.76, 7.75, 117.09 ppm): 3 diagonal assignments: * HN ALA 37 - HN ALA 37 (0.94) kept HE21 GLN 16 - HE21 GLN 16 (0.12) kept HE22 GLN 16 - HE22 GLN 16 (0.06) kept Peak 836 (4.37, 7.75, 117.09 ppm): 45 chemical-shift based assignments, quality = 0.728, support = 2.06, residual support = 17.3: O HA ALA 37 - HN ALA 37 2.222% * 69.1653% (0.89 10.0 2.15 7.97) = 69.165% kept HA THR 38 - HN ALA 37 2.222% * 6.7298% (0.99 1.0 1.76 4.45) = 6.730% kept HD3 PRO 52 - HE21 GLN 16 2.222% * 3.1986% (0.12 1.0 7.09 258.54) = 3.199% kept HA TRP 51 - HE21 GLN 16 2.222% * 2.2691% (0.22 1.0 2.68 6.21) = 2.269% kept HD3 PRO 52 - HN ALA 37 2.222% * 2.0201% (0.34 1.0 1.52 2.90) = 2.020% kept HA THR 38 - HE21 GLN 16 2.222% * 1.7700% (0.33 1.0 1.36 1.97) = 1.770% kept HA VAL 73 - HE21 GLN 16 2.222% * 1.6445% (0.34 1.0 1.26 1.72) = 1.645% kept HA TRP 51 - HN ALA 37 2.222% * 1.5898% (0.64 1.0 0.64 0.02) = 1.590% kept HA LYS+ 117 - HE21 GLN 16 2.222% * 1.5310% (0.28 1.0 1.40 0.10) = 1.531% kept HD3 PRO 52 - HE22 GLN 16 2.222% * 1.1231% (0.07 1.0 3.97 258.54) = 1.123% kept HA THR 38 - HE22 GLN 16 2.222% * 1.0775% (0.21 1.0 1.32 1.97) = 1.077% kept HA VAL 73 - HE22 GLN 16 2.222% * 0.9953% (0.21 1.0 1.21 1.72) = 0.995% HA LYS+ 60 - HE21 GLN 16 2.222% * 0.8484% (0.32 1.0 0.69 0.12) = 0.848% HA ASN 57 - HE21 GLN 16 2.222% * 0.8055% (0.29 1.0 0.71 0.02) = 0.806% HA TRP 51 - HE22 GLN 16 2.222% * 0.7248% (0.14 1.0 1.36 6.21) = 0.725% HA LYS+ 60 - HE22 GLN 16 2.222% * 0.5343% (0.20 1.0 0.69 0.12) = 0.534% HA2 GLY 26 - HE21 GLN 16 2.222% * 0.4370% (0.31 1.0 0.36 1.01) = 0.437% HA2 GLY 26 - HE22 GLN 16 2.222% * 0.3751% (0.20 1.0 0.50 1.01) = 0.375% HA ALA 37 - HE21 GLN 16 2.222% * 0.3568% (0.30 1.0 0.30 0.02) = 0.357% HA LYS+ 117 - HE22 GLN 16 2.222% * 0.3553% (0.18 1.0 0.52 0.10) = 0.355% HA SER 88 - HE21 GLN 16 2.222% * 0.3282% (0.10 1.0 0.81 0.12) = 0.328% HA1 GLY 26 - HE21 GLN 16 2.222% * 0.2926% (0.20 1.0 0.37 1.01) = 0.293% HA ASN 57 - HE22 GLN 16 2.222% * 0.2689% (0.18 1.0 0.38 0.02) = 0.269% HA1 GLY 26 - HE22 GLN 16 2.222% * 0.2511% (0.13 1.0 0.50 1.01) = 0.251% HB THR 61 - HE22 GLN 16 2.222% * 0.1820% (0.03 1.0 1.44 0.56) = 0.182% HB THR 61 - HE21 GLN 16 2.222% * 0.1659% (0.05 1.0 0.82 0.56) = 0.166% HA ALA 37 - HE22 GLN 16 2.222% * 0.1653% (0.19 1.0 0.22 0.02) = 0.165% HA SER 88 - HE22 GLN 16 2.222% * 0.0972% (0.07 1.0 0.38 0.12) = 0.097% HA VAL 73 - HN ALA 37 2.222% * 0.0771% (0.99 1.0 0.02 0.02) = 0.077% HB3 HIS+ 4 - HN ALA 37 2.222% * 0.0756% (0.98 1.0 0.02 0.02) = 0.076% HA LYS+ 60 - HN ALA 37 2.222% * 0.0730% (0.94 1.0 0.02 0.02) = 0.073% HA2 GLY 26 - HN ALA 37 2.222% * 0.0712% (0.92 1.0 0.02 0.02) = 0.071% HA ASN 57 - HN ALA 37 2.222% * 0.0669% (0.86 1.0 0.02 0.02) = 0.067% HA LYS+ 117 - HN ALA 37 2.222% * 0.0644% (0.83 1.0 0.02 0.02) = 0.064% HA MET 1 - HN ALA 37 2.222% * 0.0560% (0.72 1.0 0.02 0.02) = 0.056% HA1 GLY 26 - HN ALA 37 2.222% * 0.0468% (0.60 1.0 0.02 0.02) = 0.047% HA HIS+ 3 - HN ALA 37 2.222% * 0.0375% (0.48 1.0 0.02 0.02) = 0.038% HB3 HIS+ 4 - HE21 GLN 16 2.222% * 0.0256% (0.33 1.0 0.02 0.02) = 0.026% HA SER 88 - HN ALA 37 2.222% * 0.0238% (0.31 1.0 0.02 0.02) = 0.024% HA MET 1 - HE21 GLN 16 2.222% * 0.0190% (0.25 1.0 0.02 0.02) = 0.019% HB3 HIS+ 4 - HE22 GLN 16 2.222% * 0.0161% (0.21 1.0 0.02 0.02) = 0.016% HA HIS+ 3 - HE21 GLN 16 2.222% * 0.0127% (0.16 1.0 0.02 0.02) = 0.013% HA MET 1 - HE22 GLN 16 2.222% * 0.0119% (0.15 1.0 0.02 0.02) = 0.012% HB THR 61 - HN ALA 37 2.222% * 0.0119% (0.15 1.0 0.02 0.02) = 0.012% HA HIS+ 3 - HE22 GLN 16 2.222% * 0.0080% (0.10 1.0 0.02 0.02) = 0.008% Peak 837 (2.52, 7.75, 117.09 ppm): 15 chemical-shift based assignments, quality = 0.558, support = 3.15, residual support = 93.6: HD3 PRO 52 - HE21 GLN 16 6.667% * 26.1791% (0.24 7.09 258.54) = 26.179% kept HB2 ASP- 36 - HN ALA 37 6.667% * 25.2402% (0.99 1.70 6.04) = 25.240% kept HD3 PRO 52 - HN ALA 37 6.667% * 16.5339% (0.72 1.52 2.90) = 16.534% kept HD3 PRO 52 - HE22 GLN 16 6.667% * 9.1920% (0.15 3.97 258.54) = 9.192% kept HA1 GLY 58 - HE21 GLN 16 6.667% * 8.2589% (0.31 1.76 1.21) = 8.259% kept HA1 GLY 58 - HN ALA 37 6.667% * 7.9240% (0.91 0.57 0.02) = 7.924% kept HA1 GLY 58 - HE22 GLN 16 6.667% * 2.7995% (0.19 0.95 1.21) = 2.800% kept HB2 ASP- 36 - HE21 GLN 16 6.667% * 2.1622% (0.33 0.43 0.02) = 2.162% kept HB3 LYS+ 81 - HE21 GLN 16 6.667% * 1.3003% (0.06 1.46 1.17) = 1.300% kept HB2 ASP- 115 - HN ALA 37 6.667% * 0.1821% (0.60 0.02 0.02) = 0.182% HB2 ASP- 36 - HE22 GLN 16 6.667% * 0.0634% (0.21 0.02 0.02) = 0.063% HB2 ASP- 115 - HE21 GLN 16 6.667% * 0.0618% (0.20 0.02 0.02) = 0.062% HB3 LYS+ 81 - HN ALA 37 6.667% * 0.0526% (0.17 0.02 0.02) = 0.053% HB2 ASP- 115 - HE22 GLN 16 6.667% * 0.0388% (0.13 0.02 0.02) = 0.039% HB3 LYS+ 81 - HE22 GLN 16 6.667% * 0.0112% (0.04 0.02 1.17) = 0.011% Reference assignment not found: HB3 ASP- 36 - HN ALA 37 Peak 838 (8.88, 7.75, 117.09 ppm): 9 chemical-shift based assignments, quality = 0.941, support = 2.66, residual support = 5.81: * T HN ASP- 36 - HN ALA 37 11.111% * 93.4436% (1.00 10.00 2.78 6.04) = 93.444% kept T HN ASP- 36 - HE22 GLN 16 11.111% * 3.4485% (0.21 10.00 0.35 0.02) = 3.449% kept HN ILE 68 - HE22 GLN 16 11.111% * 1.3975% (0.11 1.00 2.67 6.94) = 1.398% kept HN ILE 68 - HE21 GLN 16 11.111% * 1.1170% (0.18 1.00 1.34 6.94) = 1.117% kept T HN ASP- 36 - HE21 GLN 16 11.111% * 0.3170% (0.34 10.00 0.02 0.02) = 0.317% HN GLN 102 - HE22 GLN 16 11.111% * 0.1959% (0.05 1.00 0.79 0.11) = 0.196% HN ILE 68 - HN ALA 37 11.111% * 0.0492% (0.52 1.00 0.02 0.02) = 0.049% HN GLN 102 - HN ALA 37 11.111% * 0.0233% (0.25 1.00 0.02 0.02) = 0.023% HN GLN 102 - HE21 GLN 16 11.111% * 0.0079% (0.08 1.00 0.02 0.11) = 0.008% Peak 839 (2.63, 7.75, 117.09 ppm): 18 chemical-shift based assignments, quality = 0.447, support = 3.2, residual support = 102.2: HD3 PRO 52 - HE21 GLN 16 5.556% * 28.9351% (0.27 7.09 258.54) = 28.935% kept HD3 PRO 52 - HN ALA 37 5.556% * 18.2745% (0.80 1.52 2.90) = 18.274% kept HD3 PRO 52 - HE22 GLN 16 5.556% * 10.1596% (0.17 3.97 258.54) = 10.160% kept HA1 GLY 58 - HE21 GLN 16 5.556% * 8.9991% (0.34 1.76 1.21) = 8.999% kept HA1 GLY 58 - HN ALA 37 5.556% * 8.6341% (0.99 0.57 0.02) = 8.634% kept HB3 ASP- 36 - HN ALA 37 5.556% * 7.6049% (0.23 2.23 6.04) = 7.605% kept HB3 ASP- 82 - HN ALA 37 5.556% * 5.4409% (0.89 0.40 0.02) = 5.441% kept HA1 GLY 58 - HE22 GLN 16 5.556% * 3.0504% (0.21 0.95 1.21) = 3.050% kept HB3 ASP- 82 - HE21 GLN 16 5.556% * 2.4639% (0.30 0.54 0.02) = 2.464% kept HB3 ASP- 82 - HE22 GLN 16 5.556% * 2.0379% (0.19 0.71 0.02) = 2.038% kept HE2 LYS+ 20 - HE21 GLN 16 5.556% * 1.6021% (0.22 0.48 0.02) = 1.602% kept HB2 ASP- 25 - HE21 GLN 16 5.556% * 1.5006% (0.20 0.48 0.02) = 1.501% kept HE2 LYS+ 20 - HE22 GLN 16 5.556% * 0.4655% (0.14 0.22 0.02) = 0.466% HB3 ASP- 36 - HE21 GLN 16 5.556% * 0.4007% (0.08 0.35 0.02) = 0.401% HE2 LYS+ 20 - HN ALA 37 5.556% * 0.1948% (0.64 0.02 0.02) = 0.195% HB2 ASP- 25 - HN ALA 37 5.556% * 0.1826% (0.60 0.02 0.02) = 0.183% HB2 ASP- 25 - HE22 GLN 16 5.556% * 0.0389% (0.13 0.02 0.02) = 0.039% HB3 ASP- 36 - HE22 GLN 16 5.556% * 0.0145% (0.05 0.02 0.02) = 0.014% Peak 840 (1.95, 7.75, 117.09 ppm): 39 chemical-shift based assignments, quality = 0.203, support = 2.23, residual support = 59.1: HD3 PRO 52 - HE21 GLN 16 2.564% * 16.6689% (0.11 7.09 258.54) = 16.669% kept HB3 LYS+ 55 - HE21 GLN 16 2.564% * 11.7924% (0.33 1.68 2.71) = 11.792% kept HD3 PRO 52 - HN ALA 37 2.564% * 10.5276% (0.32 1.52 2.90) = 10.528% kept HB2 GLU- 75 - HE21 GLN 16 2.564% * 6.7028% (0.28 1.10 0.02) = 6.703% kept HD3 PRO 52 - HE22 GLN 16 2.564% * 5.8528% (0.07 3.97 258.54) = 5.853% kept HB3 LYS+ 55 - HE22 GLN 16 2.564% * 5.7965% (0.20 1.32 2.71) = 5.796% kept HB3 PRO 35 - HN ALA 37 2.564% * 5.0355% (0.20 1.19 0.02) = 5.036% kept HG3 PRO 31 - HE21 GLN 16 2.564% * 5.0041% (0.33 0.69 0.13) = 5.004% kept HG3 PRO 116 - HE21 GLN 16 2.564% * 4.7296% (0.31 0.70 0.02) = 4.730% kept HB ILE 29 - HE21 GLN 16 2.564% * 4.3376% (0.10 1.93 2.62) = 4.338% kept HB2 PRO 116 - HE21 GLN 16 2.564% * 2.9007% (0.19 0.70 0.02) = 2.901% kept HG3 PRO 31 - HE22 GLN 16 2.564% * 2.8777% (0.21 0.64 0.13) = 2.878% kept HB2 GLU- 75 - HE22 GLN 16 2.564% * 2.7729% (0.18 0.73 0.02) = 2.773% kept HB VAL 122 - HE22 GLN 16 2.564% * 2.3234% (0.18 0.61 0.02) = 2.323% kept HB VAL 13 - HE21 GLN 16 2.564% * 1.9679% (0.30 0.30 0.02) = 1.968% kept HB3 GLU- 109 - HE22 GLN 16 2.564% * 1.2027% (0.17 0.33 0.02) = 1.203% kept HB3 PRO 35 - HE21 GLN 16 2.564% * 1.1980% (0.07 0.83 0.02) = 1.198% kept HG3 PRO 116 - HE22 GLN 16 2.564% * 1.1072% (0.20 0.26 0.02) = 1.107% kept HB VAL 13 - HE22 GLN 16 2.564% * 0.9392% (0.19 0.23 0.02) = 0.939% HB2 PRO 116 - HE22 GLN 16 2.564% * 0.6791% (0.12 0.26 0.02) = 0.679% HB ILE 29 - HE22 GLN 16 2.564% * 0.5933% (0.07 0.42 2.62) = 0.593% HG3 PRO 104 - HE21 GLN 16 2.564% * 0.5298% (0.10 0.24 0.02) = 0.530% HG3 PRO 31 - HN ALA 37 2.564% * 0.4252% (0.99 0.02 0.02) = 0.425% HB3 LYS+ 55 - HN ALA 37 2.564% * 0.4140% (0.96 0.02 0.02) = 0.414% HG3 PRO 116 - HN ALA 37 2.564% * 0.3960% (0.92 0.02 0.02) = 0.396% HB VAL 13 - HN ALA 37 2.564% * 0.3848% (0.89 0.02 0.02) = 0.385% HB VAL 122 - HN ALA 37 2.564% * 0.3583% (0.83 0.02 0.02) = 0.358% HB2 GLU- 75 - HN ALA 37 2.564% * 0.3583% (0.83 0.02 0.02) = 0.358% HB3 GLU- 109 - HN ALA 37 2.564% * 0.3435% (0.80 0.02 0.02) = 0.344% HG3 PRO 104 - HE22 GLN 16 2.564% * 0.3087% (0.07 0.22 0.02) = 0.309% HG2 PRO 112 - HN ALA 37 2.564% * 0.2775% (0.64 0.02 0.02) = 0.278% HB2 PRO 116 - HN ALA 37 2.564% * 0.2429% (0.56 0.02 0.02) = 0.243% HG2 PRO 112 - HE22 GLN 16 2.564% * 0.2383% (0.14 0.08 0.02) = 0.238% HG3 PRO 104 - HN ALA 37 2.564% * 0.1324% (0.31 0.02 0.02) = 0.132% HB ILE 29 - HN ALA 37 2.564% * 0.1324% (0.31 0.02 0.02) = 0.132% HB VAL 122 - HE21 GLN 16 2.564% * 0.1216% (0.28 0.02 0.02) = 0.122% HB3 GLU- 109 - HE21 GLN 16 2.564% * 0.1166% (0.27 0.02 0.02) = 0.117% HB3 PRO 35 - HE22 GLN 16 2.564% * 0.1157% (0.04 0.13 0.02) = 0.116% HG2 PRO 112 - HE21 GLN 16 2.564% * 0.0942% (0.22 0.02 0.02) = 0.094% Peak 841 (4.01, 7.75, 117.09 ppm): 24 chemical-shift based assignments, quality = 0.427, support = 2.85, residual support = 71.5: HB THR 38 - HN ALA 37 4.167% * 21.9272% (0.76 2.09 4.45) = 21.927% kept HD3 PRO 52 - HE21 GLN 16 4.167% * 19.6797% (0.20 7.09 258.54) = 19.680% kept HD3 PRO 52 - HN ALA 37 4.167% * 12.4291% (0.59 1.52 2.90) = 12.429% kept HA LYS+ 44 - HE22 GLN 16 4.167% * 8.2069% (0.21 2.85 6.79) = 8.207% kept HA LYS+ 44 - HE21 GLN 16 4.167% * 7.6320% (0.33 1.67 6.79) = 7.632% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 6.9099% (0.13 3.97 258.54) = 6.910% kept HA LYS+ 44 - HN ALA 37 4.167% * 4.4065% (0.98 0.33 0.02) = 4.406% kept HB THR 38 - HE21 GLN 16 4.167% * 4.2470% (0.26 1.19 1.97) = 4.247% kept HB THR 39 - HE21 GLN 16 4.167% * 3.6825% (0.26 1.03 3.08) = 3.683% kept HB THR 38 - HE22 GLN 16 4.167% * 2.5461% (0.16 1.14 1.97) = 2.546% kept HB3 SER 77 - HE21 GLN 16 4.167% * 2.4760% (0.29 0.62 1.26) = 2.476% kept HB THR 39 - HN ALA 37 4.167% * 2.0570% (0.76 0.20 0.02) = 2.057% kept HB THR 39 - HE22 GLN 16 4.167% * 1.8759% (0.16 0.84 3.08) = 1.876% kept HB3 SER 77 - HE22 GLN 16 4.167% * 1.1154% (0.18 0.45 1.26) = 1.115% kept HB3 SER 77 - HN ALA 37 4.167% * 0.2355% (0.85 0.02 0.02) = 0.235% HB3 HIS+ 5 - HN ALA 37 4.167% * 0.1996% (0.72 0.02 0.02) = 0.200% HA1 GLY 92 - HN ALA 37 4.167% * 0.0849% (0.31 0.02 0.02) = 0.085% HB THR 95 - HN ALA 37 4.167% * 0.0849% (0.31 0.02 0.02) = 0.085% HB3 HIS+ 5 - HE21 GLN 16 4.167% * 0.0677% (0.25 0.02 0.02) = 0.068% HB3 HIS+ 5 - HE22 GLN 16 4.167% * 0.0425% (0.15 0.02 0.02) = 0.042% HB THR 95 - HE21 GLN 16 4.167% * 0.0288% (0.10 0.02 0.02) = 0.029% HA1 GLY 92 - HE21 GLN 16 4.167% * 0.0288% (0.10 0.02 0.02) = 0.029% HB THR 95 - HE22 GLN 16 4.167% * 0.0181% (0.07 0.02 0.02) = 0.018% HA1 GLY 92 - HE22 GLN 16 4.167% * 0.0181% (0.07 0.02 0.02) = 0.018% 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): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.37) kept Peak 845 (3.19, 8.04, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.552, support = 3.48, residual support = 220.6: HD3 PRO 52 - HE22 GLN 16 25.000% * 85.1105% (0.60 3.97 258.54) = 85.110% kept HB3 PHE 34 - HE22 GLN 16 25.000% * 7.4532% (0.25 0.84 7.29) = 7.453% kept HA1 GLY 58 - HE22 GLN 16 25.000% * 3.8422% (0.11 0.95 1.21) = 3.842% kept HD3 ARG+ 84 - HE22 GLN 16 25.000% * 3.5941% (0.44 0.23 0.02) = 3.594% kept Peak 846 (8.10, 8.11, 116.74 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.09) kept Peak 847 (4.18, 8.11, 116.74 ppm): 6 chemical-shift based assignments, quality = 0.11, support = 3.34, residual support = 158.4: HD3 PRO 52 - HE22 GLN 16 16.667% * 60.4198% (0.13 3.97 258.54) = 60.420% kept HA LYS+ 44 - HE22 GLN 16 16.667% * 30.1161% (0.09 2.85 6.79) = 30.116% kept HA VAL 73 - HE22 GLN 16 16.667% * 6.5430% (0.05 1.21 1.72) = 6.543% kept HA ASP- 82 - HE22 GLN 16 16.667% * 2.0661% (0.08 0.23 0.02) = 2.066% kept HA MET 126 - HE22 GLN 16 16.667% * 0.5160% (0.22 0.02 0.02) = 0.516% HA GLU- 64 - HE22 GLN 16 16.667% * 0.3390% (0.14 0.02 0.02) = 0.339% Peak 848 (4.41, 8.11, 116.74 ppm): 12 chemical-shift based assignments, quality = 0.175, support = 1.82, residual support = 67.1: HD3 PRO 52 - HE22 GLN 16 8.333% * 25.3374% (0.09 3.97 258.54) = 25.337% kept HA HIS+ 14 - HE22 GLN 16 8.333% * 24.3063% (0.24 1.42 2.43) = 24.306% kept HA VAL 73 - HE22 GLN 16 8.333% * 22.3199% (0.26 1.21 1.72) = 22.320% kept HA TRP 51 - HE22 GLN 16 8.333% * 9.2035% (0.09 1.36 6.21) = 9.203% kept HA LYS+ 66 - HE22 GLN 16 8.333% * 7.8398% (0.18 0.61 0.02) = 7.840% kept HA SER 88 - HE22 GLN 16 8.333% * 5.2081% (0.19 0.38 0.12) = 5.208% kept HA CYS 121 - HE22 GLN 16 8.333% * 2.4634% (0.18 0.19 0.02) = 2.463% kept HA ASN 57 - HE22 GLN 16 8.333% * 1.3076% (0.05 0.38 0.02) = 1.308% kept HA LYS+ 111 - HE22 GLN 16 8.333% * 0.9054% (0.05 0.23 0.02) = 0.905% HA ALA 37 - HE22 GLN 16 8.333% * 0.6848% (0.04 0.22 0.02) = 0.685% HA THR 24 - HE22 GLN 16 8.333% * 0.3546% (0.25 0.02 2.43) = 0.355% HB THR 24 - HE22 GLN 16 8.333% * 0.0692% (0.05 0.02 2.43) = 0.069% Peak 849 (4.92, 8.11, 116.74 ppm): 3 chemical-shift based assignments, quality = 0.255, support = 1.78, residual support = 10.4: HA ALA 33 - HE22 GLN 16 33.333% * 72.4490% (0.25 2.30 14.39) = 72.449% kept HA GLN 102 - HE22 GLN 16 33.333% * 15.9222% (0.25 0.50 0.11) = 15.922% kept HA HIS+ 98 - HE22 GLN 16 33.333% * 11.6288% (0.27 0.34 0.02) = 11.629% kept Peak 850 (4.74, 8.11, 116.74 ppm): 7 chemical-shift based assignments, quality = 0.138, support = 1.72, residual support = 74.4: HA VAL 40 - HE22 GLN 16 14.286% * 30.4785% (0.18 1.05 0.35) = 30.479% kept HD3 PRO 52 - HE22 GLN 16 14.286% * 28.6691% (0.04 3.97 258.54) = 28.669% kept HA MET 118 - HE22 GLN 16 14.286% * 22.9598% (0.20 0.71 0.71) = 22.960% kept HA PRO 31 - HE22 GLN 16 14.286% * 16.1068% (0.16 0.64 0.13) = 16.107% kept HA HIS+ 7 - HE22 GLN 16 14.286% * 0.8949% (0.27 0.02 0.02) = 0.895% HA HIS+ 5 - HE22 GLN 16 14.286% * 0.6147% (0.19 0.02 0.02) = 0.615% HA2 GLY 30 - HE22 GLN 16 14.286% * 0.2762% (0.08 0.02 0.02) = 0.276% 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): 20 chemical-shift based assignments, quality = 0.94, support = 3.43, residual support = 9.72: * O HA GLU- 54 - HN GLU- 54 5.000% * 92.3408% (0.99 10.0 3.46 9.60) = 92.341% kept HD3 PRO 52 - HN GLU- 54 5.000% * 6.7993% (0.43 1.0 3.37 12.58) = 6.799% kept HA HIS+ 8 - HN GLU- 54 5.000% * 0.0930% (0.99 1.0 0.02 0.02) = 0.093% HA SER 49 - HN GLU- 54 5.000% * 0.0913% (0.98 1.0 0.02 0.02) = 0.091% HA PRO 59 - HN GLU- 54 5.000% * 0.0712% (0.76 1.0 0.02 0.02) = 0.071% HA LYS+ 108 - HN GLU- 54 5.000% * 0.0677% (0.72 1.0 0.02 0.02) = 0.068% HA ALA 42 - HN GLU- 54 5.000% * 0.0640% (0.68 1.0 0.02 0.02) = 0.064% HA LYS+ 110 - HN GLU- 54 5.000% * 0.0603% (0.64 1.0 0.02 0.02) = 0.060% HB3 SER 49 - HN GLU- 54 5.000% * 0.0565% (0.60 1.0 0.02 0.02) = 0.057% HA GLU- 12 - HN GLU- 54 5.000% * 0.0527% (0.56 1.0 0.02 0.02) = 0.053% HA HIS+ 4 - HN GLU- 54 5.000% * 0.0527% (0.56 1.0 0.02 0.02) = 0.053% HA2 GLY 114 - HN GLU- 54 5.000% * 0.0418% (0.45 1.0 0.02 0.02) = 0.042% HA VAL 73 - HN GLU- 54 5.000% * 0.0388% (0.41 1.0 0.02 0.02) = 0.039% HA ALA 11 - HN GLU- 54 5.000% * 0.0350% (0.37 1.0 0.02 0.02) = 0.035% HA GLU- 56 - HN GLU- 54 5.000% * 0.0318% (0.34 1.0 0.02 0.02) = 0.032% HB3 HIS+ 14 - HN GLU- 54 5.000% * 0.0259% (0.28 1.0 0.02 0.02) = 0.026% HA GLU- 18 - HN GLU- 54 5.000% * 0.0259% (0.28 1.0 0.02 0.02) = 0.026% HA GLU- 109 - HN GLU- 54 5.000% * 0.0207% (0.22 1.0 0.02 0.02) = 0.021% HA GLU- 75 - HN GLU- 54 5.000% * 0.0163% (0.17 1.0 0.02 0.02) = 0.016% HA LYS+ 44 - HN GLU- 54 5.000% * 0.0143% (0.15 1.0 0.02 0.02) = 0.014% Peak 853 (7.80, 9.07, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 2.36, residual support = 5.82: * T HN LYS+ 55 - HN GLU- 54 14.286% * 64.2880% (0.89 10.00 2.85 8.40) = 64.288% kept T HE22 GLN 16 - HN GLU- 54 14.286% * 28.3744% (0.46 10.00 1.72 1.19) = 28.374% kept T HE21 GLN 16 - HN GLU- 54 14.286% * 6.8862% (0.28 10.00 0.69 1.19) = 6.886% kept HN THR 46 - HN GLU- 54 14.286% * 0.3219% (0.52 1.00 0.17 0.02) = 0.322% HN ALA 93 - HN GLU- 54 14.286% * 0.0710% (0.99 1.00 0.02 0.02) = 0.071% HN VAL 87 - HN GLU- 54 14.286% * 0.0406% (0.56 1.00 0.02 0.02) = 0.041% HN LYS+ 63 - HN GLU- 54 14.286% * 0.0179% (0.25 1.00 0.02 0.02) = 0.018% Peak 854 (2.22, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.65, support = 2.69, residual support = 11.2: HB3 PRO 52 - HN GLU- 54 7.143% * 37.1407% (0.86 2.43 12.58) = 37.141% kept HD3 PRO 52 - HN GLU- 54 7.143% * 29.8727% (0.50 3.37 12.58) = 29.873% kept * HG3 GLU- 54 - HN GLU- 54 7.143% * 28.7881% (0.60 2.69 9.60) = 28.788% kept HG2 GLU- 56 - HN GLU- 54 7.143% * 1.7518% (0.34 0.29 0.02) = 1.752% kept HG3 GLU- 107 - HN GLU- 54 7.143% * 0.3525% (1.00 0.02 0.02) = 0.353% HB2 GLU- 50 - HN GLU- 54 7.143% * 0.3517% (0.99 0.02 0.02) = 0.352% HG3 GLU- 109 - HN GLU- 54 7.143% * 0.3402% (0.96 0.02 0.02) = 0.340% HG3 MET 118 - HN GLU- 54 7.143% * 0.3335% (0.94 0.02 0.02) = 0.333% HG3 MET 126 - HN GLU- 54 7.143% * 0.3254% (0.92 0.02 0.02) = 0.325% HG3 GLU- 75 - HN GLU- 54 7.143% * 0.2280% (0.64 0.02 0.02) = 0.228% HB2 LYS+ 113 - HN GLU- 54 7.143% * 0.1580% (0.45 0.02 0.02) = 0.158% HG3 GLU- 10 - HN GLU- 54 7.143% * 0.1323% (0.37 0.02 0.02) = 0.132% HA1 GLY 58 - HN GLU- 54 7.143% * 0.1271% (0.36 0.02 0.02) = 0.127% HG2 MET 126 - HN GLU- 54 7.143% * 0.0980% (0.28 0.02 0.02) = 0.098% Peak 855 (2.05, 9.07, 116.60 ppm): 13 chemical-shift based assignments, quality = 0.475, support = 3.35, residual support = 15.0: * HG3 ARG+ 53 - HN GLU- 54 7.692% * 58.4475% (0.56 3.54 17.54) = 58.447% kept HD3 PRO 52 - HN GLU- 54 7.692% * 37.9220% (0.38 3.37 12.58) = 37.922% kept HB2 GLU- 45 - HN GLU- 54 7.692% * 0.5711% (0.98 0.02 0.02) = 0.571% HB3 GLU- 10 - HN GLU- 54 7.692% * 0.5623% (0.96 0.02 0.02) = 0.562% HG3 PRO 86 - HN GLU- 54 7.692% * 0.4867% (0.83 0.02 0.02) = 0.487% HB VAL 62 - HN GLU- 54 7.692% * 0.4666% (0.80 0.02 0.02) = 0.467% HB3 GLU- 75 - HN GLU- 54 7.692% * 0.4348% (0.74 0.02 0.02) = 0.435% HB3 LYS+ 110 - HN GLU- 54 7.692% * 0.3534% (0.60 0.02 0.02) = 0.353% HB3 GLU- 107 - HN GLU- 54 7.692% * 0.2612% (0.45 0.02 0.02) = 0.261% HB3 GLU- 45 - HN GLU- 54 7.692% * 0.1798% (0.31 0.02 0.02) = 0.180% HB3 LYS+ 120 - HN GLU- 54 7.692% * 0.1453% (0.25 0.02 0.02) = 0.145% HB2 LYS+ 44 - HN GLU- 54 7.692% * 0.0899% (0.15 0.02 0.02) = 0.090% HA1 GLY 58 - HN GLU- 54 7.692% * 0.0794% (0.14 0.02 0.02) = 0.079% Peak 856 (1.91, 9.07, 116.60 ppm): 15 chemical-shift based assignments, quality = 0.955, support = 2.4, residual support = 9.68: * O HB3 GLU- 54 - HN GLU- 54 6.667% * 94.5526% (1.00 10.0 2.37 9.60) = 94.553% kept HD3 PRO 52 - HN GLU- 54 6.667% * 4.7513% (0.30 1.0 3.37 12.58) = 4.751% kept HB3 GLN 102 - HN GLU- 54 6.667% * 0.0943% (0.99 1.0 0.02 0.02) = 0.094% HB3 MET 118 - HN GLU- 54 6.667% * 0.0912% (0.96 1.0 0.02 0.02) = 0.091% HD3 LYS+ 63 - HN GLU- 54 6.667% * 0.0873% (0.92 1.0 0.02 0.02) = 0.087% HB3 CYS 123 - HN GLU- 54 6.667% * 0.0757% (0.80 1.0 0.02 0.02) = 0.076% HB3 GLU- 56 - HN GLU- 54 6.667% * 0.0687% (0.72 1.0 0.02 0.02) = 0.069% HB2 LEU 23 - HN GLU- 54 6.667% * 0.0649% (0.68 1.0 0.02 0.02) = 0.065% HB3 PRO 35 - HN GLU- 54 6.667% * 0.0535% (0.56 1.0 0.02 0.02) = 0.054% HB3 GLN 16 - HN GLU- 54 6.667% * 0.0424% (0.45 1.0 0.02 1.19) = 0.042% HB ILE 29 - HN GLU- 54 6.667% * 0.0389% (0.41 1.0 0.02 0.02) = 0.039% HB2 GLU- 10 - HN GLU- 54 6.667% * 0.0292% (0.31 1.0 0.02 0.02) = 0.029% HB2 PRO 116 - HN GLU- 54 6.667% * 0.0187% (0.20 1.0 0.02 0.02) = 0.019% HG3 LYS+ 120 - HN GLU- 54 6.667% * 0.0166% (0.17 1.0 0.02 0.02) = 0.017% HG2 PRO 112 - HN GLU- 54 6.667% * 0.0146% (0.15 1.0 0.02 0.02) = 0.015% Peak 857 (4.12, 9.07, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.919, support = 3.36, residual support = 17.1: * O HA ARG+ 53 - HN GLU- 54 10.000% * 91.3133% (0.96 10.0 3.38 17.54) = 91.313% kept HD3 PRO 52 - HN GLU- 54 10.000% * 8.2378% (0.51 1.0 3.37 12.58) = 8.238% kept HB THR 106 - HN GLU- 54 10.000% * 0.0944% (0.99 1.0 0.02 0.02) = 0.094% HA THR 46 - HN GLU- 54 10.000% * 0.0895% (0.94 1.0 0.02 0.02) = 0.090% HA VAL 105 - HN GLU- 54 10.000% * 0.0687% (0.72 1.0 0.02 0.02) = 0.069% HA LYS+ 44 - HN GLU- 54 10.000% * 0.0563% (0.59 1.0 0.02 0.02) = 0.056% HD2 PRO 59 - HN GLU- 54 10.000% * 0.0536% (0.56 1.0 0.02 0.02) = 0.054% HA2 GLY 71 - HN GLU- 54 10.000% * 0.0355% (0.37 1.0 0.02 0.02) = 0.036% HA ALA 70 - HN GLU- 54 10.000% * 0.0323% (0.34 1.0 0.02 0.02) = 0.032% HB2 SER 88 - HN GLU- 54 10.000% * 0.0187% (0.20 1.0 0.02 0.02) = 0.019% Peak 858 (8.43, 9.07, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.56, residual support = 17.3: * T HN ARG+ 53 - HN GLU- 54 14.286% * 98.6851% (0.99 10.00 3.60 17.54) = 98.685% kept T HN CYS 123 - HN GLU- 54 14.286% * 0.9803% (0.99 10.00 0.02 0.02) = 0.980% HN GLU- 75 - HN GLU- 54 14.286% * 0.0980% (0.99 1.00 0.02 0.02) = 0.098% HN HIS+ 14 - HN GLU- 54 14.286% * 0.0858% (0.86 1.00 0.02 0.02) = 0.086% HN HIS+ 6 - HN GLU- 54 14.286% * 0.0792% (0.80 1.00 0.02 0.02) = 0.079% HN LEU 74 - HN GLU- 54 14.286% * 0.0520% (0.52 1.00 0.02 0.02) = 0.052% HN LYS+ 113 - HN GLU- 54 14.286% * 0.0196% (0.20 1.00 0.02 0.02) = 0.020% Peak 859 (1.78, 9.07, 116.60 ppm): 17 chemical-shift based assignments, quality = 0.832, support = 4.03, residual support = 16.2: * HB3 ARG+ 53 - HN GLU- 54 5.882% * 81.7781% (0.98 4.31 17.54) = 81.778% kept HD3 PRO 52 - HN GLU- 54 5.882% * 14.9989% (0.23 3.37 12.58) = 14.999% kept HG2 LYS+ 108 - HN GLU- 54 5.882% * 0.3737% (0.96 0.02 0.02) = 0.374% HB3 PRO 116 - HN GLU- 54 5.882% * 0.3359% (0.86 0.02 0.02) = 0.336% HG2 PRO 31 - HN GLU- 54 5.882% * 0.3234% (0.83 0.02 0.02) = 0.323% HB3 LYS+ 63 - HN GLU- 54 5.882% * 0.2660% (0.68 0.02 0.02) = 0.266% HD2 LYS+ 110 - HN GLU- 54 5.882% * 0.2505% (0.64 0.02 0.02) = 0.250% HB3 HIS+ 7 - HN GLU- 54 5.882% * 0.2037% (0.52 0.02 0.02) = 0.204% HB2 LYS+ 117 - HN GLU- 54 5.882% * 0.1885% (0.48 0.02 0.02) = 0.188% HB3 LYS+ 113 - HN GLU- 54 5.882% * 0.1885% (0.48 0.02 0.02) = 0.188% HB2 ARG+ 84 - HN GLU- 54 5.882% * 0.1885% (0.48 0.02 0.02) = 0.188% HB3 LYS+ 108 - HN GLU- 54 5.882% * 0.1736% (0.45 0.02 0.02) = 0.174% HB2 HIS+ 7 - HN GLU- 54 5.882% * 0.1736% (0.45 0.02 0.02) = 0.174% HB3 LYS+ 117 - HN GLU- 54 5.882% * 0.1592% (0.41 0.02 0.02) = 0.159% HB VAL 94 - HN GLU- 54 5.882% * 0.1592% (0.41 0.02 0.02) = 0.159% HB3 LYS+ 44 - HN GLU- 54 5.882% * 0.1195% (0.31 0.02 0.02) = 0.120% HB3 LYS+ 111 - HN GLU- 54 5.882% * 0.1195% (0.31 0.02 0.02) = 0.120% Peak 860 (4.02, 7.87, 116.41 ppm): 21 chemical-shift based assignments, quality = 0.843, support = 3.2, residual support = 28.8: * O HB THR 38 - HN THR 38 4.762% * 74.2237% (1.00 10.0 3.39 11.58) = 74.224% kept HA LYS+ 44 - HE22 GLN 16 4.762% * 6.3261% (0.60 1.0 2.85 6.79) = 6.326% kept HD3 PRO 52 - HE22 GLN 16 4.762% * 5.3576% (0.36 1.0 3.97 258.54) = 5.358% kept HD3 PRO 52 - HN THR 38 4.762% * 2.8985% (0.59 1.0 1.33 1.06) = 2.898% kept HB THR 39 - HN THR 38 4.762% * 2.8101% (0.34 1.0 2.22 5.22) = 2.810% kept HB THR 38 - HE22 GLN 16 4.762% * 2.6190% (0.62 1.0 1.14 1.97) = 2.619% kept HD3 PRO 52 - HE21 GLN 16 4.762% * 2.2087% (0.08 1.0 7.09 258.54) = 2.209% kept HA LYS+ 44 - HE21 GLN 16 4.762% * 0.8516% (0.14 1.0 1.67 6.79) = 0.852% HB3 SER 77 - HE22 GLN 16 4.762% * 0.7740% (0.47 1.0 0.45 1.26) = 0.774% HB THR 39 - HE22 GLN 16 4.762% * 0.6582% (0.21 1.0 0.84 3.08) = 0.658% HB THR 38 - HE21 GLN 16 4.762% * 0.6324% (0.14 1.0 1.19 1.97) = 0.632% HB3 SER 77 - HE21 GLN 16 4.762% * 0.2487% (0.11 1.0 0.62 1.26) = 0.249% HB THR 39 - HE21 GLN 16 4.762% * 0.1870% (0.05 1.0 1.03 3.08) = 0.187% HA LYS+ 44 - HN THR 38 4.762% * 0.0715% (0.96 1.0 0.02 0.22) = 0.072% HB3 SER 77 - HN THR 38 4.762% * 0.0561% (0.76 1.0 0.02 0.02) = 0.056% HB3 HIS+ 5 - HN THR 38 4.762% * 0.0229% (0.31 1.0 0.02 0.02) = 0.023% HB3 SER 85 - HN THR 38 4.762% * 0.0206% (0.28 1.0 0.02 0.02) = 0.021% HB3 HIS+ 5 - HE22 GLN 16 4.762% * 0.0142% (0.19 1.0 0.02 0.02) = 0.014% HB3 SER 85 - HE22 GLN 16 4.762% * 0.0128% (0.17 1.0 0.02 0.02) = 0.013% HB3 HIS+ 5 - HE21 GLN 16 4.762% * 0.0033% (0.04 1.0 0.02 0.02) = 0.003% HB3 SER 85 - HE21 GLN 16 4.762% * 0.0030% (0.04 1.0 0.02 0.02) = 0.003% Peak 861 (7.86, 7.87, 116.41 ppm): 3 diagonal assignments: * HN THR 38 - HN THR 38 (0.76) kept HE22 GLN 16 - HE22 GLN 16 (0.46) kept HE21 GLN 16 - HE21 GLN 16 (0.03) kept Peak 862 (1.41, 7.87, 116.41 ppm): 36 chemical-shift based assignments, quality = 0.705, support = 2.42, residual support = 6.27: * QG2 THR 38 - HN THR 38 2.778% * 26.9643% (1.00 3.15 11.58) = 26.964% kept QB ALA 37 - HN THR 38 2.778% * 25.7402% (1.00 3.01 4.45) = 25.740% kept HD3 LYS+ 44 - HE22 GLN 16 2.778% * 10.2716% (0.47 2.54 6.79) = 10.272% kept QG2 THR 38 - HE22 GLN 16 2.778% * 7.3595% (0.62 1.39 1.97) = 7.359% kept HG LEU 74 - HE22 GLN 16 2.778% * 6.4291% (0.25 3.03 12.10) = 6.429% kept HG3 LYS+ 55 - HE22 GLN 16 2.778% * 4.0486% (0.25 1.86 2.71) = 4.049% kept HG LEU 74 - HN THR 38 2.778% * 3.6663% (0.40 1.07 0.15) = 3.666% kept QB ALA 42 - HE22 GLN 16 2.778% * 3.5071% (0.61 0.67 0.02) = 3.507% kept QG2 THR 38 - HE21 GLN 16 2.778% * 2.0991% (0.14 1.72 1.97) = 2.099% kept HG3 LYS+ 108 - HE22 GLN 16 2.778% * 1.7620% (0.47 0.44 0.38) = 1.762% kept HB3 LYS+ 60 - HE22 GLN 16 2.778% * 1.2363% (0.14 1.05 0.12) = 1.236% kept QB ALA 37 - HE22 GLN 16 2.778% * 1.1895% (0.62 0.22 0.02) = 1.189% kept HG LEU 74 - HE21 GLN 16 2.778% * 1.1504% (0.06 2.35 12.10) = 1.150% kept HD3 LYS+ 44 - HE21 GLN 16 2.778% * 1.0517% (0.11 1.13 6.79) = 1.052% kept HG3 LYS+ 55 - HE21 GLN 16 2.778% * 0.5529% (0.06 1.10 2.71) = 0.553% HG3 LYS+ 108 - HE21 GLN 16 2.778% * 0.4332% (0.11 0.46 0.38) = 0.433% HG LEU 90 - HE22 GLN 16 2.778% * 0.3946% (0.11 0.43 0.02) = 0.395% QB ALA 37 - HE21 GLN 16 2.778% * 0.3717% (0.14 0.30 0.02) = 0.372% HD3 LYS+ 20 - HE21 GLN 16 2.778% * 0.3009% (0.09 0.41 0.02) = 0.301% HB3 LYS+ 60 - HE21 GLN 16 2.778% * 0.2129% (0.03 0.78 0.12) = 0.213% QB ALA 42 - HN THR 38 2.778% * 0.1694% (0.99 0.02 0.57) = 0.169% HD3 LYS+ 113 - HE21 GLN 16 2.778% * 0.1398% (0.06 0.26 0.02) = 0.140% HG3 LYS+ 108 - HN THR 38 2.778% * 0.1307% (0.76 0.02 0.02) = 0.131% HD3 LYS+ 44 - HN THR 38 2.778% * 0.1307% (0.76 0.02 0.22) = 0.131% HG LEU 90 - HE21 GLN 16 2.778% * 0.1095% (0.03 0.51 0.02) = 0.110% HD3 LYS+ 20 - HN THR 38 2.778% * 0.1037% (0.61 0.02 0.02) = 0.104% HB2 LYS+ 20 - HE21 GLN 16 2.778% * 0.0806% (0.02 0.43 0.02) = 0.081% HD3 LYS+ 113 - HN THR 38 2.778% * 0.0766% (0.45 0.02 0.02) = 0.077% HG3 LYS+ 55 - HN THR 38 2.778% * 0.0703% (0.41 0.02 0.02) = 0.070% HD3 LYS+ 20 - HE22 GLN 16 2.778% * 0.0643% (0.38 0.02 0.02) = 0.064% HD3 LYS+ 113 - HE22 GLN 16 2.778% * 0.0475% (0.28 0.02 0.02) = 0.048% HB3 LYS+ 60 - HN THR 38 2.778% * 0.0381% (0.22 0.02 0.02) = 0.038% HG LEU 90 - HN THR 38 2.778% * 0.0299% (0.17 0.02 0.02) = 0.030% HB2 LYS+ 20 - HN THR 38 2.778% * 0.0264% (0.15 0.02 0.02) = 0.026% QB ALA 42 - HE21 GLN 16 2.778% * 0.0242% (0.14 0.02 0.02) = 0.024% HB2 LYS+ 20 - HE22 GLN 16 2.778% * 0.0163% (0.10 0.02 0.02) = 0.016% Peak 863 (6.61, 7.87, 116.41 ppm): 3 chemical-shift based assignments, quality = 0.0614, support = 0.223, residual support = 0.108: T HE21 GLN 102 - HE21 GLN 16 33.333% * 50.1029% (0.02 10.00 0.15 0.11) = 50.103% kept HE21 GLN 102 - HE22 GLN 16 33.333% * 45.3248% (0.10 1.00 0.32 0.11) = 45.325% kept HE21 GLN 102 - HN THR 38 33.333% * 4.5722% (0.15 1.00 0.02 0.02) = 4.572% kept Not enough support, support cutoff is 0.35 Peak unassigned. Peak 864 (0.90, 7.87, 116.41 ppm): 51 chemical-shift based assignments, quality = 0.453, support = 2.15, residual support = 6.81: HG13 ILE 68 - HE22 GLN 16 1.961% * 15.0082% (0.61 3.39 6.94) = 15.008% kept QD1 LEU 67 - HE22 GLN 16 1.961% * 13.1626% (0.62 2.92 15.05) = 13.163% kept QG1 VAL 47 - HE22 GLN 16 1.961% * 10.0897% (0.62 2.24 6.91) = 10.090% kept HG LEU 74 - HE22 GLN 16 1.961% * 7.7498% (0.35 3.03 12.10) = 7.750% kept QG1 VAL 80 - HE22 GLN 16 1.961% * 6.7755% (0.45 2.06 8.35) = 6.775% kept HG LEU 74 - HN THR 38 1.961% * 4.4194% (0.57 1.07 0.15) = 4.419% kept QG1 VAL 80 - HN THR 38 1.961% * 4.3230% (0.73 0.82 0.74) = 4.323% kept QG2 VAL 87 - HE22 GLN 16 1.961% * 3.9265% (0.61 0.88 0.02) = 3.927% kept HG2 LYS+ 78 - HE22 GLN 16 1.961% * 3.9228% (0.61 0.89 0.37) = 3.923% kept QG2 VAL 47 - HE22 GLN 16 1.961% * 3.5788% (0.23 2.11 6.91) = 3.579% kept QD1 LEU 67 - HE21 GLN 16 1.961% * 3.2097% (0.14 3.08 15.05) = 3.210% kept QG1 VAL 47 - HE21 GLN 16 1.961% * 2.8653% (0.14 2.75 6.91) = 2.865% kept QD1 ILE 100 - HE22 GLN 16 1.961% * 2.4943% (0.31 1.09 0.38) = 2.494% kept QG1 VAL 80 - HE21 GLN 16 1.961% * 2.1807% (0.10 2.88 8.35) = 2.181% kept QG2 VAL 73 - HE22 GLN 16 1.961% * 1.7813% (0.30 0.81 1.72) = 1.781% kept HG13 ILE 68 - HE21 GLN 16 1.961% * 1.7247% (0.14 1.69 6.94) = 1.725% kept QG2 VAL 99 - HE22 GLN 16 1.961% * 1.4956% (0.28 0.74 0.61) = 1.496% kept HG2 LYS+ 78 - HE21 GLN 16 1.961% * 1.4421% (0.14 1.41 0.37) = 1.442% kept HG LEU 74 - HE21 GLN 16 1.961% * 1.3868% (0.08 2.35 12.10) = 1.387% kept QG1 VAL 40 - HE22 GLN 16 1.961% * 1.3223% (0.21 0.86 0.35) = 1.322% kept QG2 VAL 105 - HE22 GLN 16 1.961% * 1.1704% (0.61 0.26 0.02) = 1.170% kept QG2 VAL 47 - HE21 GLN 16 1.961% * 1.1099% (0.05 2.84 6.91) = 1.110% kept QG1 VAL 122 - HE22 GLN 16 1.961% * 1.1029% (0.35 0.43 0.02) = 1.103% kept QG2 VAL 87 - HE21 GLN 16 1.961% * 0.5824% (0.14 0.56 0.02) = 0.582% QG2 VAL 73 - HE21 GLN 16 1.961% * 0.3067% (0.07 0.60 1.72) = 0.307% QG1 VAL 122 - HE21 GLN 16 1.961% * 0.2726% (0.08 0.46 0.02) = 0.273% QG2 VAL 122 - HE22 GLN 16 1.961% * 0.2577% (0.10 0.37 0.02) = 0.258% QG2 VAL 105 - HE21 GLN 16 1.961% * 0.2555% (0.14 0.25 0.02) = 0.255% QD1 ILE 100 - HE21 GLN 16 1.961% * 0.2503% (0.07 0.48 0.38) = 0.250% HD3 LYS+ 120 - HE22 GLN 16 1.961% * 0.1889% (0.30 0.09 0.15) = 0.189% QG1 VAL 47 - HN THR 38 1.961% * 0.1455% (1.00 0.02 0.02) = 0.146% QD1 LEU 67 - HN THR 38 1.961% * 0.1455% (1.00 0.02 0.02) = 0.146% QG2 VAL 87 - HN THR 38 1.961% * 0.1446% (0.99 0.02 0.02) = 0.145% QG2 VAL 105 - HN THR 38 1.961% * 0.1446% (0.99 0.02 0.02) = 0.145% HG13 ILE 68 - HN THR 38 1.961% * 0.1430% (0.98 0.02 0.02) = 0.143% HG2 LYS+ 78 - HN THR 38 1.961% * 0.1430% (0.98 0.02 0.02) = 0.143% QG1 VAL 40 - HE21 GLN 16 1.961% * 0.1323% (0.05 0.37 0.35) = 0.132% QG1 VAL 122 - HN THR 38 1.961% * 0.0826% (0.57 0.02 0.02) = 0.083% QD1 ILE 100 - HN THR 38 1.961% * 0.0737% (0.50 0.02 0.02) = 0.074% HD3 LYS+ 120 - HN THR 38 1.961% * 0.0710% (0.49 0.02 0.02) = 0.071% QG2 VAL 73 - HN THR 38 1.961% * 0.0710% (0.49 0.02 0.64) = 0.071% QG2 VAL 99 - HN THR 38 1.961% * 0.0654% (0.45 0.02 0.02) = 0.065% QG2 VAL 125 - HN THR 38 1.961% * 0.0547% (0.37 0.02 0.02) = 0.055% QG2 VAL 47 - HN THR 38 1.961% * 0.0547% (0.37 0.02 0.02) = 0.055% QG1 VAL 40 - HN THR 38 1.961% * 0.0498% (0.34 0.02 0.02) = 0.050% QG2 VAL 122 - HE21 GLN 16 1.961% * 0.0386% (0.02 0.24 0.02) = 0.039% QG2 VAL 125 - HE22 GLN 16 1.961% * 0.0339% (0.23 0.02 0.02) = 0.034% QG2 VAL 122 - HN THR 38 1.961% * 0.0225% (0.15 0.02 0.02) = 0.023% HD3 LYS+ 120 - HE21 GLN 16 1.961% * 0.0102% (0.07 0.02 0.15) = 0.010% QG2 VAL 99 - HE21 GLN 16 1.961% * 0.0094% (0.06 0.02 0.61) = 0.009% QG2 VAL 125 - HE21 GLN 16 1.961% * 0.0078% (0.05 0.02 0.02) = 0.008% Too many assignments. Peak unassigned. Peak 865 (4.37, 7.87, 116.41 ppm): 42 chemical-shift based assignments, quality = 0.861, support = 1.91, residual support = 12.1: * O HA THR 38 - HN THR 38 2.381% * 45.2764% (1.00 10.0 2.27 11.58) = 45.276% kept O HA ALA 37 - HN THR 38 2.381% * 39.5214% (0.94 10.0 1.85 4.45) = 39.521% kept HD3 PRO 52 - HE22 GLN 16 2.381% * 1.9129% (0.21 1.0 3.97 258.54) = 1.913% kept HA THR 38 - HE22 GLN 16 2.381% * 1.8582% (0.62 1.0 1.32 1.97) = 1.858% kept HA VAL 73 - HE22 GLN 16 2.381% * 1.7004% (0.62 1.0 1.21 1.72) = 1.700% kept HA TRP 51 - HE22 GLN 16 2.381% * 1.3907% (0.45 1.0 1.36 6.21) = 1.391% kept HD3 PRO 52 - HN THR 38 2.381% * 1.0349% (0.34 1.0 1.33 1.06) = 1.035% kept HA LYS+ 60 - HE22 GLN 16 2.381% * 0.9465% (0.61 1.0 0.69 0.12) = 0.946% HD3 PRO 52 - HE21 GLN 16 2.381% * 0.7886% (0.05 1.0 7.09 258.54) = 0.789% HA TRP 51 - HE21 GLN 16 2.381% * 0.6302% (0.10 1.0 2.68 6.21) = 0.630% HA2 GLY 26 - HE22 GLN 16 2.381% * 0.6025% (0.54 1.0 0.50 1.01) = 0.603% HA LYS+ 117 - HE22 GLN 16 2.381% * 0.5557% (0.47 1.0 0.52 0.10) = 0.556% HA ASN 57 - HE22 GLN 16 2.381% * 0.4892% (0.57 1.0 0.38 0.02) = 0.489% HA THR 38 - HE21 GLN 16 2.381% * 0.4419% (0.14 1.0 1.36 1.97) = 0.442% HA VAL 73 - HE21 GLN 16 2.381% * 0.4067% (0.14 1.0 1.26 1.72) = 0.407% HA1 GLY 26 - HE22 GLN 16 2.381% * 0.3724% (0.33 1.0 0.50 1.01) = 0.372% HA LYS+ 117 - HE21 GLN 16 2.381% * 0.3466% (0.11 1.0 1.40 0.10) = 0.347% HA ALA 37 - HE22 GLN 16 2.381% * 0.2980% (0.59 1.0 0.22 0.02) = 0.298% HA LYS+ 60 - HE21 GLN 16 2.381% * 0.2175% (0.14 1.0 0.69 0.12) = 0.218% HA ASN 57 - HE21 GLN 16 2.381% * 0.2121% (0.13 1.0 0.71 0.02) = 0.212% HA SER 88 - HE22 GLN 16 2.381% * 0.2020% (0.23 1.0 0.38 0.12) = 0.202% HA2 GLY 26 - HE21 GLN 16 2.381% * 0.1016% (0.12 1.0 0.36 1.01) = 0.102% HA SER 88 - HE21 GLN 16 2.381% * 0.0988% (0.05 1.0 0.81 0.12) = 0.099% HA ALA 37 - HE21 GLN 16 2.381% * 0.0931% (0.14 1.0 0.30 0.02) = 0.093% HA1 GLY 26 - HE21 GLN 16 2.381% * 0.0628% (0.08 1.0 0.37 1.01) = 0.063% HA VAL 73 - HN THR 38 2.381% * 0.0452% (1.00 1.0 0.02 0.64) = 0.045% HA LYS+ 60 - HN THR 38 2.381% * 0.0444% (0.98 1.0 0.02 0.02) = 0.044% HB3 HIS+ 4 - HN THR 38 2.381% * 0.0428% (0.94 1.0 0.02 0.02) = 0.043% HA ASN 57 - HN THR 38 2.381% * 0.0418% (0.92 1.0 0.02 0.02) = 0.042% HA2 GLY 26 - HN THR 38 2.381% * 0.0393% (0.87 1.0 0.02 0.02) = 0.039% HA LYS+ 117 - HN THR 38 2.381% * 0.0346% (0.76 1.0 0.02 0.02) = 0.035% HA TRP 51 - HN THR 38 2.381% * 0.0329% (0.73 1.0 0.02 0.02) = 0.033% HA MET 1 - HN THR 38 2.381% * 0.0293% (0.65 1.0 0.02 0.02) = 0.029% HB3 HIS+ 4 - HE22 GLN 16 2.381% * 0.0265% (0.59 1.0 0.02 0.02) = 0.027% HA1 GLY 26 - HN THR 38 2.381% * 0.0238% (0.53 1.0 0.02 0.02) = 0.024% HA HIS+ 3 - HN THR 38 2.381% * 0.0186% (0.41 1.0 0.02 0.02) = 0.019% HA MET 1 - HE22 GLN 16 2.381% * 0.0182% (0.40 1.0 0.02 0.02) = 0.018% HA SER 88 - HN THR 38 2.381% * 0.0170% (0.37 1.0 0.02 0.02) = 0.017% HA HIS+ 3 - HE22 GLN 16 2.381% * 0.0115% (0.25 1.0 0.02 0.02) = 0.012% HB3 HIS+ 4 - HE21 GLN 16 2.381% * 0.0061% (0.14 1.0 0.02 0.02) = 0.006% HA MET 1 - HE21 GLN 16 2.381% * 0.0042% (0.09 1.0 0.02 0.02) = 0.004% HA HIS+ 3 - HE21 GLN 16 2.381% * 0.0027% (0.06 1.0 0.02 0.02) = 0.003% Peak 866 (8.57, 7.87, 116.41 ppm): 12 chemical-shift based assignments, quality = 0.699, support = 2.49, residual support = 4.23: * T HN THR 39 - HN THR 38 8.333% * 52.8041% (0.87 10.00 3.24 5.22) = 52.804% kept T HN THR 39 - HE22 GLN 16 8.333% * 29.8103% (0.54 10.00 1.82 3.08) = 29.810% kept T HN THR 39 - HE21 GLN 16 8.333% * 6.1743% (0.12 10.00 1.64 3.08) = 6.174% kept HN VAL 80 - HN THR 38 8.333% * 2.6293% (0.87 1.00 1.00 0.74) = 2.629% kept HN VAL 73 - HN THR 38 8.333% * 2.5679% (0.96 1.00 0.87 0.64) = 2.568% kept HN VAL 80 - HE22 GLN 16 8.333% * 2.4709% (0.54 1.00 1.51 8.35) = 2.471% kept HN VAL 73 - HE22 GLN 16 8.333% * 1.9919% (0.60 1.00 1.09 1.72) = 1.992% kept HN VAL 80 - HE21 GLN 16 8.333% * 1.0403% (0.12 1.00 2.76 8.35) = 1.040% kept HN VAL 73 - HE21 GLN 16 8.333% * 0.3702% (0.14 1.00 0.88 1.72) = 0.370% HN LYS+ 20 - HE22 GLN 16 8.333% * 0.1234% (0.15 1.00 0.26 0.02) = 0.123% HN LYS+ 20 - HN THR 38 8.333% * 0.0152% (0.25 1.00 0.02 0.02) = 0.015% HN LYS+ 20 - HE21 GLN 16 8.333% * 0.0022% (0.04 1.00 0.02 0.02) = 0.002% Peak 867 (2.25, 7.87, 116.41 ppm): 27 chemical-shift based assignments, quality = 0.385, support = 2.44, residual support = 91.1: HD3 PRO 52 - HE22 GLN 16 3.704% * 20.9023% (0.32 3.97 258.54) = 20.902% kept HB VAL 80 - HE22 GLN 16 3.704% * 17.9910% (0.61 1.82 8.35) = 17.991% kept HD3 PRO 52 - HN THR 38 3.704% * 11.3083% (0.52 1.33 1.06) = 11.308% kept HD3 PRO 52 - HE21 GLN 16 3.704% * 8.6171% (0.07 7.09 258.54) = 8.617% kept HB VAL 80 - HE21 GLN 16 3.704% * 7.7809% (0.14 3.42 8.35) = 7.781% kept HG2 GLU- 56 - HE22 GLN 16 3.704% * 6.9101% (0.56 0.77 0.53) = 6.910% kept HG3 GLU- 75 - HE22 GLN 16 3.704% * 5.8982% (0.38 0.97 0.02) = 5.898% kept HB VAL 80 - HN THR 38 3.704% * 5.2403% (0.98 0.33 0.74) = 5.240% kept HA1 GLY 58 - HE22 GLN 16 3.704% * 3.9522% (0.26 0.95 1.21) = 3.952% kept HB3 PRO 52 - HE22 GLN 16 3.704% * 3.1332% (0.23 0.83 258.54) = 3.133% kept HA1 GLY 58 - HE21 GLN 16 3.704% * 1.6877% (0.06 1.76 1.21) = 1.688% kept HB3 PRO 52 - HE21 GLN 16 3.704% * 1.6540% (0.05 1.90 258.54) = 1.654% kept HG3 GLU- 75 - HE21 GLN 16 3.704% * 0.8564% (0.09 0.61 0.02) = 0.856% HG3 MET 118 - HE22 GLN 16 3.704% * 0.6722% (0.17 0.24 0.71) = 0.672% HA1 GLY 58 - HN THR 38 3.704% * 0.6202% (0.41 0.09 0.02) = 0.620% HG3 GLU- 107 - HE22 GLN 16 3.704% * 0.5641% (0.10 0.36 0.25) = 0.564% HG2 GLU- 56 - HE21 GLN 16 3.704% * 0.5310% (0.13 0.26 0.53) = 0.531% HG2 GLU- 56 - HN THR 38 3.704% * 0.2911% (0.90 0.02 0.02) = 0.291% HG3 GLU- 10 - HN THR 38 3.704% * 0.2816% (0.87 0.02 0.02) = 0.282% HG3 MET 118 - HE21 GLN 16 3.704% * 0.2552% (0.04 0.40 0.71) = 0.255% HG3 GLU- 10 - HE21 GLN 16 3.704% * 0.2123% (0.12 0.11 0.02) = 0.212% HG3 GLU- 75 - HN THR 38 3.704% * 0.1969% (0.61 0.02 0.02) = 0.197% HG3 GLU- 10 - HE22 GLN 16 3.704% * 0.1745% (0.54 0.02 0.02) = 0.175% HB3 PRO 52 - HN THR 38 3.704% * 0.1218% (0.37 0.02 1.06) = 0.122% HG3 MET 118 - HN THR 38 3.704% * 0.0902% (0.28 0.02 0.02) = 0.090% HG3 GLU- 107 - HN THR 38 3.704% * 0.0501% (0.15 0.02 0.02) = 0.050% HG3 GLU- 107 - HE21 GLN 16 3.704% * 0.0072% (0.02 0.02 0.25) = 0.007% Peak 868 (7.78, 7.79, 116.60 ppm): 3 diagonal assignments: * HN VAL 87 - HN VAL 87 (0.96) kept HE22 GLN 16 - HE22 GLN 16 (0.11) kept HE21 GLN 16 - HE21 GLN 16 (0.08) kept Peak 869 (0.90, 7.79, 116.60 ppm): 51 chemical-shift based assignments, quality = 0.415, support = 2.57, residual support = 7.26: * QG2 VAL 87 - HN VAL 87 1.961% * 26.5620% (0.92 3.85 8.05) = 26.562% kept HG13 ILE 68 - HE22 GLN 16 1.961% * 7.1816% (0.28 3.39 6.94) = 7.182% kept QD1 LEU 67 - HE22 GLN 16 1.961% * 6.5264% (0.30 2.92 15.05) = 6.526% kept QD1 LEU 67 - HE21 GLN 16 1.961% * 5.4722% (0.24 3.08 15.05) = 5.472% kept QG1 VAL 47 - HE22 GLN 16 1.961% * 5.1839% (0.31 2.24 6.91) = 5.184% kept QG1 VAL 47 - HE21 GLN 16 1.961% * 5.0618% (0.25 2.75 6.91) = 5.062% kept QG1 VAL 80 - HE21 GLN 16 1.961% * 4.6846% (0.22 2.88 8.35) = 4.685% kept QG1 VAL 80 - HE22 GLN 16 1.961% * 4.2330% (0.27 2.06 8.35) = 4.233% kept HG LEU 74 - HE22 GLN 16 1.961% * 3.9709% (0.18 3.03 12.10) = 3.971% kept HG13 ILE 68 - HE21 GLN 16 1.961% * 2.8377% (0.22 1.69 6.94) = 2.838% kept QG2 VAL 47 - HE21 GLN 16 1.961% * 2.7979% (0.13 2.84 6.91) = 2.798% kept QD1 ILE 100 - HN VAL 87 1.961% * 2.6436% (0.56 0.63 0.02) = 2.644% kept QG2 VAL 47 - HE22 GLN 16 1.961% * 2.6238% (0.17 2.11 6.91) = 2.624% kept HG LEU 74 - HE21 GLN 16 1.961% * 2.4432% (0.14 2.35 12.10) = 2.443% kept HG2 LYS+ 78 - HE21 GLN 16 1.961% * 2.3727% (0.22 1.41 0.37) = 2.373% kept QG2 VAL 87 - HE22 GLN 16 1.961% * 1.9126% (0.29 0.88 0.02) = 1.913% kept HG2 LYS+ 78 - HE22 GLN 16 1.961% * 1.8771% (0.28 0.89 0.37) = 1.877% kept HG LEU 74 - HN VAL 87 1.961% * 1.5279% (0.55 0.37 0.02) = 1.528% kept QD1 ILE 100 - HE22 GLN 16 1.961% * 1.4431% (0.18 1.09 0.38) = 1.443% kept QG1 VAL 40 - HE22 GLN 16 1.961% * 0.9868% (0.15 0.86 0.35) = 0.987% QG2 VAL 87 - HE21 GLN 16 1.961% * 0.9755% (0.23 0.56 0.02) = 0.975% QG1 VAL 122 - HE22 GLN 16 1.961% * 0.7398% (0.23 0.43 0.02) = 0.740% QG2 VAL 73 - HE22 GLN 16 1.961% * 0.6529% (0.11 0.81 1.72) = 0.653% QG1 VAL 122 - HE21 GLN 16 1.961% * 0.6288% (0.18 0.46 0.02) = 0.629% QG2 VAL 105 - HE22 GLN 16 1.961% * 0.6121% (0.31 0.26 0.02) = 0.612% QG2 VAL 99 - HE22 GLN 16 1.961% * 0.5385% (0.10 0.74 0.61) = 0.538% QD1 ILE 100 - HE21 GLN 16 1.961% * 0.4980% (0.14 0.48 0.38) = 0.498% QG2 VAL 105 - HE21 GLN 16 1.961% * 0.4594% (0.25 0.25 0.02) = 0.459% QG2 VAL 73 - HE21 GLN 16 1.961% * 0.3866% (0.09 0.60 1.72) = 0.387% QG1 VAL 40 - HE21 GLN 16 1.961% * 0.3395% (0.12 0.37 0.35) = 0.340% QG2 VAL 122 - HE22 GLN 16 1.961% * 0.2178% (0.08 0.37 0.02) = 0.218% QG2 VAL 105 - HN VAL 87 1.961% * 0.1482% (0.99 0.02 0.02) = 0.148% QG1 VAL 47 - HN VAL 87 1.961% * 0.1465% (0.98 0.02 0.02) = 0.147% QD1 LEU 67 - HN VAL 87 1.961% * 0.1414% (0.94 0.02 0.02) = 0.141% HG13 ILE 68 - HN VAL 87 1.961% * 0.1341% (0.90 0.02 0.02) = 0.134% HG2 LYS+ 78 - HN VAL 87 1.961% * 0.1341% (0.90 0.02 0.02) = 0.134% QG1 VAL 80 - HN VAL 87 1.961% * 0.1297% (0.87 0.02 0.02) = 0.130% QG2 VAL 122 - HE21 GLN 16 1.961% * 0.1121% (0.06 0.24 0.02) = 0.112% QG1 VAL 122 - HN VAL 87 1.961% * 0.1086% (0.73 0.02 0.02) = 0.109% QG2 VAL 125 - HN VAL 87 1.961% * 0.0787% (0.53 0.02 0.02) = 0.079% QG2 VAL 47 - HN VAL 87 1.961% * 0.0787% (0.53 0.02 0.02) = 0.079% QG1 VAL 40 - HN VAL 87 1.961% * 0.0728% (0.49 0.02 0.02) = 0.073% HD3 LYS+ 120 - HE22 GLN 16 1.961% * 0.0692% (0.11 0.09 0.15) = 0.069% QG2 VAL 73 - HN VAL 87 1.961% * 0.0510% (0.34 0.02 0.02) = 0.051% HD3 LYS+ 120 - HN VAL 87 1.961% * 0.0510% (0.34 0.02 0.02) = 0.051% QG2 VAL 99 - HN VAL 87 1.961% * 0.0461% (0.31 0.02 0.02) = 0.046% QG2 VAL 122 - HN VAL 87 1.961% * 0.0373% (0.25 0.02 0.02) = 0.037% QG2 VAL 125 - HE22 GLN 16 1.961% * 0.0249% (0.17 0.02 0.02) = 0.025% QG2 VAL 125 - HE21 GLN 16 1.961% * 0.0197% (0.13 0.02 0.02) = 0.020% HD3 LYS+ 120 - HE21 GLN 16 1.961% * 0.0128% (0.09 0.02 0.15) = 0.013% QG2 VAL 99 - HE21 GLN 16 1.961% * 0.0116% (0.08 0.02 0.61) = 0.012% Peak 870 (4.46, 7.79, 116.60 ppm): 33 chemical-shift based assignments, quality = 0.85, support = 2.12, residual support = 13.5: * O HA PRO 86 - HN VAL 87 3.030% * 82.1353% (1.00 10.0 2.11 4.47) = 82.135% kept HA LYS+ 32 - HE22 GLN 16 3.030% * 3.1592% (0.31 1.0 2.45 10.54) = 3.159% kept HD3 PRO 52 - HE21 GLN 16 3.030% * 2.1117% (0.07 1.0 7.09 258.54) = 2.112% kept HA GLU- 50 - HE21 GLN 16 3.030% * 1.8490% (0.22 1.0 2.07 1.55) = 1.849% kept HA LYS+ 32 - HE21 GLN 16 3.030% * 1.7203% (0.25 1.0 1.68 10.54) = 1.720% kept HD3 PRO 52 - HE22 GLN 16 3.030% * 1.4897% (0.09 1.0 3.97 258.54) = 1.490% kept HA ILE 100 - HE22 GLN 16 3.030% * 1.4701% (0.31 1.0 1.14 0.38) = 1.470% kept HD3 PRO 52 - HN VAL 87 3.030% * 1.3599% (0.29 1.0 1.15 1.00) = 1.360% kept HA VAL 73 - HE22 GLN 16 3.030% * 0.9887% (0.20 1.0 1.21 1.72) = 0.989% HA VAL 99 - HE22 GLN 16 3.030% * 0.9207% (0.23 1.0 0.98 0.61) = 0.921% HA ILE 101 - HE22 GLN 16 3.030% * 0.9089% (0.31 1.0 0.71 0.46) = 0.909% HA VAL 73 - HE21 GLN 16 3.030% * 0.8131% (0.16 1.0 1.26 1.72) = 0.813% HA ASN 76 - HE22 GLN 16 3.030% * 0.1842% (0.09 1.0 0.51 0.02) = 0.184% HA ASN 76 - HE21 GLN 16 3.030% * 0.1355% (0.07 1.0 0.47 0.02) = 0.136% HA LYS+ 32 - HN VAL 87 3.030% * 0.0814% (0.99 1.0 0.02 0.02) = 0.081% HA ILE 100 - HN VAL 87 3.030% * 0.0814% (0.99 1.0 0.02 0.02) = 0.081% HA ALA 103 - HN VAL 87 3.030% * 0.0805% (0.98 1.0 0.02 0.02) = 0.081% HA ILE 101 - HN VAL 87 3.030% * 0.0805% (0.98 1.0 0.02 0.02) = 0.081% HA GLU- 50 - HN VAL 87 3.030% * 0.0712% (0.87 1.0 0.02 0.02) = 0.071% HA VAL 99 - HN VAL 87 3.030% * 0.0596% (0.73 1.0 0.02 0.02) = 0.060% HA VAL 73 - HN VAL 87 3.030% * 0.0516% (0.63 1.0 0.02 0.02) = 0.052% HA CYS 123 - HE22 GLN 16 3.030% * 0.0386% (0.05 1.0 0.19 0.02) = 0.039% HA PRO 86 - HE22 GLN 16 3.030% * 0.0260% (0.32 1.0 0.02 0.02) = 0.026% HA ALA 103 - HE22 GLN 16 3.030% * 0.0255% (0.31 1.0 0.02 0.36) = 0.025% HA ASN 76 - HN VAL 87 3.030% * 0.0228% (0.28 1.0 0.02 0.02) = 0.023% HA GLU- 50 - HE22 GLN 16 3.030% * 0.0225% (0.27 1.0 0.02 1.55) = 0.023% HA PRO 86 - HE21 GLN 16 3.030% * 0.0206% (0.25 1.0 0.02 0.02) = 0.021% HA ILE 100 - HE21 GLN 16 3.030% * 0.0204% (0.25 1.0 0.02 0.38) = 0.020% HA ALA 103 - HE21 GLN 16 3.030% * 0.0202% (0.25 1.0 0.02 0.36) = 0.020% HA ILE 101 - HE21 GLN 16 3.030% * 0.0202% (0.25 1.0 0.02 0.46) = 0.020% HA VAL 99 - HE21 GLN 16 3.030% * 0.0150% (0.18 1.0 0.02 0.61) = 0.015% HA CYS 123 - HN VAL 87 3.030% * 0.0127% (0.15 1.0 0.02 0.02) = 0.013% HA CYS 123 - HE21 GLN 16 3.030% * 0.0032% (0.04 1.0 0.02 0.02) = 0.003% Peak 871 (4.15, 7.79, 116.60 ppm): 21 chemical-shift based assignments, quality = 0.39, support = 2.68, residual support = 79.2: HB2 SER 88 - HN VAL 87 4.762% * 24.1034% (0.98 1.24 4.31) = 24.103% kept HD3 PRO 52 - HE21 GLN 16 4.762% * 17.5027% (0.12 7.09 258.54) = 17.503% kept HD3 PRO 52 - HE22 GLN 16 4.762% * 12.3473% (0.16 3.97 258.54) = 12.347% kept HD3 PRO 52 - HN VAL 87 4.762% * 11.2713% (0.49 1.15 1.00) = 11.271% kept HA LYS+ 44 - HE22 GLN 16 4.762% * 8.1893% (0.14 2.85 6.79) = 8.189% kept HD2 PRO 59 - HE22 GLN 16 4.762% * 4.8204% (0.20 1.18 0.75) = 4.820% kept HD2 PRO 59 - HE21 GLN 16 4.762% * 4.4758% (0.16 1.39 0.75) = 4.476% kept HB2 SER 88 - HE21 GLN 16 4.762% * 4.1883% (0.25 0.86 0.12) = 4.188% kept HA LYS+ 44 - HE21 GLN 16 4.762% * 3.7904% (0.11 1.67 6.79) = 3.790% kept HA2 GLY 71 - HE22 GLN 16 4.762% * 2.2428% (0.26 0.43 0.02) = 2.243% kept HB2 SER 88 - HE22 GLN 16 4.762% * 1.9737% (0.31 0.32 0.12) = 1.974% kept HA ARG+ 53 - HE21 GLN 16 4.762% * 1.8723% (0.06 1.69 0.15) = 1.872% kept HA ARG+ 53 - HE22 GLN 16 4.762% * 1.6832% (0.07 1.20 0.15) = 1.683% kept HA ARG+ 53 - HN VAL 87 4.762% * 0.5884% (0.22 0.13 0.02) = 0.588% HA2 GLY 71 - HN VAL 87 4.762% * 0.3322% (0.83 0.02 0.02) = 0.332% HD2 PRO 59 - HN VAL 87 4.762% * 0.2573% (0.65 0.02 0.02) = 0.257% HA LYS+ 44 - HN VAL 87 4.762% * 0.1814% (0.46 0.02 0.02) = 0.181% HA2 GLY 71 - HE21 GLN 16 4.762% * 0.0834% (0.21 0.02 0.02) = 0.083% HB THR 106 - HN VAL 87 4.762% * 0.0614% (0.15 0.02 0.02) = 0.061% HB THR 106 - HE22 GLN 16 4.762% * 0.0194% (0.05 0.02 0.02) = 0.019% HB THR 106 - HE21 GLN 16 4.762% * 0.0154% (0.04 0.02 0.02) = 0.015% Peak 872 (2.11, 7.79, 116.60 ppm): 39 chemical-shift based assignments, quality = 0.695, support = 2.14, residual support = 22.2: * O HB VAL 87 - HN VAL 87 2.564% * 78.8747% (0.83 10.0 2.10 8.05) = 78.875% kept HD3 PRO 52 - HE21 GLN 16 2.564% * 3.5555% (0.11 1.0 7.09 258.54) = 3.555% kept HB3 LEU 43 - HE22 GLN 16 2.564% * 2.8381% (0.31 1.0 1.94 2.65) = 2.838% kept HD3 PRO 52 - HE22 GLN 16 2.564% * 2.5082% (0.13 1.0 3.97 258.54) = 2.508% kept HD3 PRO 52 - HN VAL 87 2.564% * 2.2896% (0.42 1.0 1.15 1.00) = 2.290% kept HB3 GLU- 75 - HE22 GLN 16 2.564% * 1.7681% (0.31 1.0 1.21 0.02) = 1.768% kept HG3 GLU- 56 - HE22 GLN 16 2.564% * 1.3217% (0.30 1.0 0.92 0.53) = 1.322% kept HB2 LEU 43 - HE22 GLN 16 2.564% * 1.1732% (0.15 1.0 1.61 2.65) = 1.173% kept HB3 GLU- 75 - HE21 GLN 16 2.564% * 0.9943% (0.25 1.0 0.86 0.02) = 0.994% HB2 LEU 43 - HE21 GLN 16 2.564% * 0.6712% (0.12 1.0 1.16 2.65) = 0.671% HB3 LEU 43 - HE21 GLN 16 2.564% * 0.6454% (0.25 1.0 0.56 2.65) = 0.645% HB VAL 87 - HE21 GLN 16 2.564% * 0.5609% (0.21 1.0 0.57 0.02) = 0.561% HB2 LYS+ 110 - HE22 GLN 16 2.564% * 0.4900% (0.14 1.0 0.73 0.10) = 0.490% HA1 GLY 58 - HE21 GLN 16 2.564% * 0.4072% (0.05 1.0 1.76 1.21) = 0.407% HB VAL 47 - HE21 GLN 16 2.564% * 0.3918% (0.04 1.0 2.14 6.91) = 0.392% HA1 GLY 58 - HE22 GLN 16 2.564% * 0.2773% (0.06 1.0 0.95 1.21) = 0.277% HD3 LYS+ 110 - HE22 GLN 16 2.564% * 0.2772% (0.12 1.0 0.49 0.10) = 0.277% HB VAL 87 - HE22 GLN 16 2.564% * 0.1513% (0.26 1.0 0.12 0.02) = 0.151% HB2 ASP- 28 - HE21 GLN 16 2.564% * 0.0990% (0.04 1.0 0.54 0.02) = 0.099% HB3 LEU 43 - HN VAL 87 2.564% * 0.0926% (0.98 1.0 0.02 0.02) = 0.093% HB3 GLU- 75 - HN VAL 87 2.564% * 0.0924% (0.98 1.0 0.02 0.02) = 0.092% HG3 GLU- 56 - HN VAL 87 2.564% * 0.0911% (0.96 1.0 0.02 0.02) = 0.091% HB VAL 65 - HN VAL 87 2.564% * 0.0819% (0.87 1.0 0.02 0.02) = 0.082% HB VAL 125 - HN VAL 87 2.564% * 0.0497% (0.53 1.0 0.02 0.02) = 0.050% HB2 LEU 43 - HN VAL 87 2.564% * 0.0460% (0.49 1.0 0.02 0.02) = 0.046% HB2 LYS+ 110 - HN VAL 87 2.564% * 0.0423% (0.45 1.0 0.02 0.02) = 0.042% HD3 LYS+ 110 - HN VAL 87 2.564% * 0.0354% (0.37 1.0 0.02 0.02) = 0.035% HB VAL 65 - HE22 GLN 16 2.564% * 0.0259% (0.27 1.0 0.02 0.02) = 0.026% HG3 GLU- 56 - HE21 GLN 16 2.564% * 0.0229% (0.24 1.0 0.02 0.53) = 0.023% HB VAL 65 - HE21 GLN 16 2.564% * 0.0206% (0.22 1.0 0.02 0.02) = 0.021% HA1 GLY 58 - HN VAL 87 2.564% * 0.0184% (0.19 1.0 0.02 0.02) = 0.018% HB VAL 125 - HE22 GLN 16 2.564% * 0.0157% (0.17 1.0 0.02 0.02) = 0.016% HB2 ASP- 28 - HN VAL 87 2.564% * 0.0146% (0.15 1.0 0.02 0.02) = 0.015% HB VAL 47 - HN VAL 87 2.564% * 0.0146% (0.15 1.0 0.02 0.02) = 0.015% HB VAL 125 - HE21 GLN 16 2.564% * 0.0125% (0.13 1.0 0.02 0.02) = 0.012% HB2 LYS+ 110 - HE21 GLN 16 2.564% * 0.0106% (0.11 1.0 0.02 0.10) = 0.011% HD3 LYS+ 110 - HE21 GLN 16 2.564% * 0.0089% (0.09 1.0 0.02 0.10) = 0.009% HB VAL 47 - HE22 GLN 16 2.564% * 0.0046% (0.05 1.0 0.02 6.91) = 0.005% HB2 ASP- 28 - HE22 GLN 16 2.564% * 0.0046% (0.05 1.0 0.02 0.02) = 0.005% Peak 873 (3.85, 7.79, 116.60 ppm): 30 chemical-shift based assignments, quality = 0.563, support = 3.17, residual support = 32.7: * O HA VAL 87 - HN VAL 87 3.333% * 53.1507% (0.57 10.0 2.95 8.05) = 53.151% kept HD3 PRO 86 - HN VAL 87 3.333% * 16.7577% (0.98 1.0 3.64 4.47) = 16.758% kept HB3 SER 88 - HN VAL 87 3.333% * 5.9803% (0.65 1.0 1.97 4.31) = 5.980% kept HD3 PRO 52 - HE21 GLN 16 3.333% * 5.9632% (0.18 1.0 7.09 258.54) = 5.963% kept HD3 PRO 52 - HE22 GLN 16 3.333% * 4.2068% (0.23 1.0 3.97 258.54) = 4.207% kept HD3 PRO 52 - HN VAL 87 3.333% * 3.8402% (0.71 1.0 1.15 1.00) = 3.840% kept HA ILE 48 - HE21 GLN 16 3.333% * 2.6499% (0.13 1.0 4.41 20.19) = 2.650% kept HA LYS+ 44 - HE22 GLN 16 3.333% * 2.3803% (0.18 1.0 2.85 6.79) = 2.380% kept HA ILE 48 - HE22 GLN 16 3.333% * 1.6957% (0.16 1.0 2.24 20.19) = 1.696% kept HA LYS+ 44 - HE21 GLN 16 3.333% * 1.1017% (0.14 1.0 1.67 6.79) = 1.102% kept HD3 PRO 86 - HE21 GLN 16 3.333% * 0.7176% (0.25 1.0 0.62 0.02) = 0.718% HA VAL 13 - HE22 GLN 16 3.333% * 0.5665% (0.17 1.0 0.73 0.02) = 0.566% HB3 SER 88 - HE22 GLN 16 3.333% * 0.3684% (0.20 1.0 0.38 0.12) = 0.368% HA VAL 13 - HE21 GLN 16 3.333% * 0.1868% (0.13 1.0 0.30 0.02) = 0.187% HA VAL 87 - HE22 GLN 16 3.333% * 0.1019% (0.18 1.0 0.12 0.02) = 0.102% HA LYS+ 44 - HN VAL 87 3.333% * 0.0527% (0.56 1.0 0.02 0.02) = 0.053% HA VAL 13 - HN VAL 87 3.333% * 0.0494% (0.53 1.0 0.02 0.02) = 0.049% HA ILE 48 - HN VAL 87 3.333% * 0.0479% (0.51 1.0 0.02 0.02) = 0.048% HA2 GLY 92 - HN VAL 87 3.333% * 0.0352% (0.37 1.0 0.02 0.02) = 0.035% HD3 PRO 86 - HE22 GLN 16 3.333% * 0.0291% (0.31 1.0 0.02 0.02) = 0.029% HB2 SER 85 - HN VAL 87 3.333% * 0.0234% (0.25 1.0 0.02 0.02) = 0.023% HD3 PRO 116 - HN VAL 87 3.333% * 0.0209% (0.22 1.0 0.02 0.02) = 0.021% HB3 SER 88 - HE21 GLN 16 3.333% * 0.0152% (0.16 1.0 0.02 0.12) = 0.015% HA VAL 87 - HE21 GLN 16 3.333% * 0.0133% (0.14 1.0 0.02 0.02) = 0.013% HA2 GLY 92 - HE22 GLN 16 3.333% * 0.0111% (0.12 1.0 0.02 0.02) = 0.011% HA2 GLY 92 - HE21 GLN 16 3.333% * 0.0088% (0.09 1.0 0.02 0.02) = 0.009% HB2 SER 85 - HE22 GLN 16 3.333% * 0.0074% (0.08 1.0 0.02 0.02) = 0.007% HD3 PRO 116 - HE22 GLN 16 3.333% * 0.0066% (0.07 1.0 0.02 0.02) = 0.007% HB2 SER 85 - HE21 GLN 16 3.333% * 0.0059% (0.06 1.0 0.02 0.02) = 0.006% HD3 PRO 116 - HE21 GLN 16 3.333% * 0.0052% (0.06 1.0 0.02 0.02) = 0.005% Peak 874 (8.12, 7.79, 116.60 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.08) kept Reference assignment not found: HN SER 88 - HN VAL 87 Peak 875 (2.32, 7.79, 116.60 ppm): 27 chemical-shift based assignments, quality = 0.565, support = 1.89, residual support = 29.3: O HB3 PRO 86 - HN VAL 87 3.704% * 61.3694% (0.80 10.0 1.36 4.47) = 61.369% kept O HB2 PRO 86 - HN VAL 87 3.704% * 19.7931% (0.17 10.0 2.11 4.47) = 19.793% kept HD3 PRO 52 - HE21 GLN 16 3.704% * 5.8188% (0.15 1.0 7.09 258.54) = 5.819% kept HD3 PRO 52 - HE22 GLN 16 3.704% * 4.1049% (0.18 1.0 3.97 258.54) = 4.105% kept HD3 PRO 52 - HN VAL 87 3.704% * 3.7472% (0.58 1.0 1.15 1.00) = 3.747% kept HA1 GLY 58 - HE21 GLN 16 3.704% * 1.3970% (0.14 1.0 1.76 1.21) = 1.397% kept HA1 GLY 58 - HE22 GLN 16 3.704% * 0.9514% (0.18 1.0 0.95 1.21) = 0.951% HB2 TYR 83 - HE21 GLN 16 3.704% * 0.8861% (0.24 1.0 0.66 5.82) = 0.886% HB3 PRO 86 - HE21 GLN 16 3.704% * 0.7057% (0.20 1.0 0.62 0.02) = 0.706% HB2 TYR 83 - HE22 GLN 16 3.704% * 0.3899% (0.30 1.0 0.23 5.82) = 0.390% HG3 GLU- 64 - HE21 GLN 16 3.704% * 0.2547% (0.10 1.0 0.44 0.02) = 0.255% HB2 TYR 83 - HN VAL 87 3.704% * 0.1069% (0.94 1.0 0.02 0.02) = 0.107% HB2 PRO 86 - HE21 GLN 16 3.704% * 0.0930% (0.04 1.0 0.37 0.02) = 0.093% HA1 GLY 58 - HN VAL 87 3.704% * 0.0631% (0.56 1.0 0.02 0.02) = 0.063% HB2 HIS+ 3 - HN VAL 87 3.704% * 0.0595% (0.53 1.0 0.02 0.02) = 0.059% HB2 CYS 121 - HE22 GLN 16 3.704% * 0.0531% (0.05 1.0 0.19 0.02) = 0.053% HG3 GLU- 64 - HN VAL 87 3.704% * 0.0465% (0.41 1.0 0.02 0.02) = 0.046% HG3 GLU- 50 - HN VAL 87 3.704% * 0.0349% (0.31 1.0 0.02 0.02) = 0.035% HB3 PRO 86 - HE22 GLN 16 3.704% * 0.0286% (0.25 1.0 0.02 0.02) = 0.029% HB2 HIS+ 3 - HE22 GLN 16 3.704% * 0.0188% (0.17 1.0 0.02 0.02) = 0.019% HB2 CYS 121 - HN VAL 87 3.704% * 0.0174% (0.15 1.0 0.02 0.02) = 0.017% HB2 HIS+ 3 - HE21 GLN 16 3.704% * 0.0149% (0.13 1.0 0.02 0.02) = 0.015% HG3 GLU- 64 - HE22 GLN 16 3.704% * 0.0147% (0.13 1.0 0.02 0.02) = 0.015% HG3 GLU- 50 - HE22 GLN 16 3.704% * 0.0110% (0.10 1.0 0.02 1.55) = 0.011% HG3 GLU- 50 - HE21 GLN 16 3.704% * 0.0088% (0.08 1.0 0.02 1.55) = 0.009% HB2 PRO 86 - HE22 GLN 16 3.704% * 0.0063% (0.06 1.0 0.02 0.02) = 0.006% HB2 CYS 121 - HE21 GLN 16 3.704% * 0.0044% (0.04 1.0 0.02 0.02) = 0.004% Peak 876 (7.31, 7.66, 116.50 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.44) kept Reference assignment not found: HN ARG+ 84 - HN TYR 83 Peak 877 (7.66, 7.66, 116.50 ppm): 2 diagonal assignments: * HN TYR 83 - HN TYR 83 (0.92) kept HE21 GLN 16 - HE21 GLN 16 (0.28) kept Peak 878 (2.32, 7.66, 116.50 ppm): 16 chemical-shift based assignments, quality = 0.702, support = 2.7, residual support = 46.1: O HB2 TYR 83 - HN TYR 83 6.250% * 78.7370% (0.80 10.0 2.39 26.74) = 78.737% kept HD3 PRO 52 - HE21 GLN 16 6.250% * 9.4551% (0.27 1.0 7.09 258.54) = 9.455% kept HD3 PRO 52 - HN TYR 83 6.250% * 5.1818% (0.57 1.0 1.83 8.88) = 5.182% kept HA1 GLY 58 - HE21 GLN 16 6.250% * 2.2433% (0.26 1.0 1.76 1.21) = 2.243% kept HB3 PRO 86 - HE21 GLN 16 6.250% * 1.3633% (0.45 1.0 0.62 0.02) = 1.363% kept HB2 TYR 83 - HE21 GLN 16 6.250% * 1.2266% (0.38 1.0 0.66 5.82) = 1.227% kept HA1 GLY 58 - HN TYR 83 6.250% * 0.6528% (0.55 1.0 0.24 0.02) = 0.653% HG3 GLU- 64 - HE21 GLN 16 6.250% * 0.6144% (0.29 1.0 0.44 0.02) = 0.614% HB2 PRO 86 - HE21 GLN 16 6.250% * 0.2679% (0.15 1.0 0.37 0.02) = 0.268% HB3 PRO 86 - HN TYR 83 6.250% * 0.0930% (0.94 1.0 0.02 0.02) = 0.093% HG3 GLU- 64 - HN TYR 83 6.250% * 0.0596% (0.61 1.0 0.02 0.02) = 0.060% HB2 HIS+ 3 - HN TYR 83 6.250% * 0.0335% (0.34 1.0 0.02 0.02) = 0.034% HB2 PRO 86 - HN TYR 83 6.250% * 0.0303% (0.31 1.0 0.02 0.02) = 0.030% HG3 GLU- 50 - HN TYR 83 6.250% * 0.0172% (0.17 1.0 0.02 0.02) = 0.017% HB2 HIS+ 3 - HE21 GLN 16 6.250% * 0.0158% (0.16 1.0 0.02 0.02) = 0.016% HG3 GLU- 50 - HE21 GLN 16 6.250% * 0.0081% (0.08 1.0 0.02 1.55) = 0.008% Peak 879 (7.05, 7.66, 116.50 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.16) kept Peak 880 (3.36, 7.66, 116.50 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 3.04, residual support = 55.0: * O HB3 TYR 83 - HN TYR 83 25.000% * 78.8994% (1.00 10.0 2.52 26.74) = 78.899% kept HD3 PRO 52 - HE21 GLN 16 25.000% * 12.8518% (0.46 1.0 7.09 258.54) = 12.852% kept HD3 PRO 52 - HN TYR 83 25.000% * 7.0433% (0.97 1.0 1.83 8.88) = 7.043% kept HB3 TYR 83 - HE21 GLN 16 25.000% * 1.2055% (0.47 1.0 0.65 5.82) = 1.206% kept Peak 881 (4.21, 7.66, 116.50 ppm): 32 chemical-shift based assignments, quality = 0.608, support = 2.27, residual support = 22.8: * O HA ASP- 82 - HN TYR 83 3.125% * 74.9667% (0.73 10.0 2.00 2.87) = 74.967% kept HD3 PRO 52 - HE21 GLN 16 3.125% * 7.7215% (0.21 1.0 7.09 258.54) = 7.722% kept HB3 SER 49 - HE21 GLN 16 3.125% * 4.2337% (0.43 1.0 1.88 4.29) = 4.234% kept HD3 PRO 52 - HN TYR 83 3.125% * 4.2317% (0.45 1.0 1.83 8.88) = 4.232% kept HA SER 49 - HE21 GLN 16 3.125% * 2.4613% (0.23 1.0 2.08 4.29) = 2.461% kept HA ASP- 82 - HE21 GLN 16 3.125% * 1.4851% (0.34 1.0 0.84 0.02) = 1.485% kept HA GLU- 54 - HE21 GLN 16 3.125% * 0.9545% (0.21 1.0 0.87 1.19) = 0.954% HA VAL 73 - HE21 GLN 16 3.125% * 0.9461% (0.15 1.0 1.26 1.72) = 0.946% HA LYS+ 44 - HE21 GLN 16 3.125% * 0.8399% (0.10 1.0 1.67 6.79) = 0.840% HA GLU- 64 - HE21 GLN 16 3.125% * 0.4768% (0.21 1.0 0.44 0.02) = 0.477% HA HIS+ 8 - HE21 GLN 16 3.125% * 0.2925% (0.16 1.0 0.35 0.02) = 0.292% HA GLU- 12 - HE21 GLN 16 3.125% * 0.2196% (0.45 1.0 0.10 0.02) = 0.220% HA ALA 11 - HN TYR 83 3.125% * 0.1032% (1.00 1.0 0.02 0.02) = 0.103% HB3 HIS+ 14 - HN TYR 83 3.125% * 0.1012% (0.98 1.0 0.02 0.02) = 0.101% HA GLU- 109 - HN TYR 83 3.125% * 0.0977% (0.94 1.0 0.02 0.02) = 0.098% HA GLU- 12 - HN TYR 83 3.125% * 0.0977% (0.94 1.0 0.02 0.02) = 0.098% HB3 SER 49 - HN TYR 83 3.125% * 0.0953% (0.92 1.0 0.02 0.02) = 0.095% HA LYS+ 110 - HN TYR 83 3.125% * 0.0926% (0.90 1.0 0.02 0.02) = 0.093% HA ALA 42 - HN TYR 83 3.125% * 0.0896% (0.87 1.0 0.02 0.02) = 0.090% HA SER 49 - HN TYR 83 3.125% * 0.0503% (0.49 1.0 0.02 0.02) = 0.050% HA ALA 11 - HE21 GLN 16 3.125% * 0.0487% (0.47 1.0 0.02 0.02) = 0.049% HB3 HIS+ 14 - HE21 GLN 16 3.125% * 0.0477% (0.46 1.0 0.02 2.43) = 0.048% HA GLU- 64 - HN TYR 83 3.125% * 0.0463% (0.45 1.0 0.02 0.02) = 0.046% HA GLU- 54 - HN TYR 83 3.125% * 0.0463% (0.45 1.0 0.02 0.02) = 0.046% HA GLU- 109 - HE21 GLN 16 3.125% * 0.0461% (0.45 1.0 0.02 0.02) = 0.046% HA LYS+ 110 - HE21 GLN 16 3.125% * 0.0437% (0.42 1.0 0.02 0.10) = 0.044% HA ALA 42 - HE21 GLN 16 3.125% * 0.0422% (0.41 1.0 0.02 0.02) = 0.042% HA HIS+ 8 - HN TYR 83 3.125% * 0.0352% (0.34 1.0 0.02 0.02) = 0.035% HA VAL 73 - HN TYR 83 3.125% * 0.0319% (0.31 1.0 0.02 0.02) = 0.032% HA MET 126 - HN TYR 83 3.125% * 0.0230% (0.22 1.0 0.02 0.02) = 0.023% HA LYS+ 44 - HN TYR 83 3.125% * 0.0214% (0.21 1.0 0.02 0.02) = 0.021% HA MET 126 - HE21 GLN 16 3.125% * 0.0108% (0.10 1.0 0.02 0.02) = 0.011% Peak 882 (2.16, 7.66, 116.50 ppm): 26 chemical-shift based assignments, quality = 0.389, support = 3.02, residual support = 45.1: O HG3 GLN 16 - HE21 GLN 16 3.846% * 43.9617% (0.45 10.0 2.60 35.12) = 43.962% kept O HG2 GLN 16 - HE21 GLN 16 3.846% * 26.3110% (0.27 10.0 3.37 35.12) = 26.311% kept HB2 ASP- 82 - HN TYR 83 3.846% * 10.4576% (0.73 1.0 2.92 2.87) = 10.458% kept HD3 PRO 52 - HE21 GLN 16 3.846% * 7.6353% (0.22 1.0 7.09 258.54) = 7.635% kept HD3 PRO 52 - HN TYR 83 3.846% * 4.1844% (0.46 1.0 1.83 8.88) = 4.184% kept HB3 LYS+ 78 - HE21 GLN 16 3.846% * 1.8722% (0.23 1.0 1.66 0.37) = 1.872% kept HB2 ASP- 82 - HE21 GLN 16 3.846% * 1.4929% (0.34 1.0 0.88 0.02) = 1.493% kept HA1 GLY 58 - HE21 GLN 16 3.846% * 1.1151% (0.13 1.0 1.76 1.21) = 1.115% kept HB3 GLU- 75 - HE21 GLN 16 3.846% * 0.9501% (0.22 1.0 0.86 0.02) = 0.950% HB VAL 47 - HE21 GLN 16 3.846% * 0.7686% (0.07 1.0 2.14 6.91) = 0.769% HA1 GLY 58 - HN TYR 83 3.846% * 0.3245% (0.27 1.0 0.24 0.02) = 0.324% HB2 ASP- 28 - HE21 GLN 16 3.846% * 0.1941% (0.07 1.0 0.54 0.02) = 0.194% HG3 GLN 102 - HE21 GLN 16 3.846% * 0.0990% (0.13 1.0 0.15 0.11) = 0.099% HG2 PRO 104 - HN TYR 83 3.846% * 0.0983% (1.00 1.0 0.02 0.02) = 0.098% HG3 GLN 16 - HN TYR 83 3.846% * 0.0932% (0.94 1.0 0.02 5.82) = 0.093% HG2 GLN 102 - HN TYR 83 3.846% * 0.0753% (0.76 1.0 0.02 0.02) = 0.075% HG2 GLN 16 - HN TYR 83 3.846% * 0.0558% (0.57 1.0 0.02 5.82) = 0.056% HB3 PRO 104 - HN TYR 83 3.846% * 0.0518% (0.53 1.0 0.02 0.02) = 0.052% HB3 LYS+ 78 - HN TYR 83 3.846% * 0.0480% (0.49 1.0 0.02 0.22) = 0.048% HB3 GLU- 75 - HN TYR 83 3.846% * 0.0470% (0.48 1.0 0.02 0.02) = 0.047% HG2 PRO 104 - HE21 GLN 16 3.846% * 0.0464% (0.47 1.0 0.02 0.02) = 0.046% HG2 GLN 102 - HE21 GLN 16 3.846% * 0.0355% (0.36 1.0 0.02 0.11) = 0.036% HG3 GLN 102 - HN TYR 83 3.846% * 0.0274% (0.28 1.0 0.02 0.02) = 0.027% HB3 PRO 104 - HE21 GLN 16 3.846% * 0.0245% (0.25 1.0 0.02 0.02) = 0.024% HB VAL 47 - HN TYR 83 3.846% * 0.0152% (0.15 1.0 0.02 0.02) = 0.015% HB2 ASP- 28 - HN TYR 83 3.846% * 0.0152% (0.15 1.0 0.02 0.02) = 0.015% Peak 883 (2.64, 7.66, 116.50 ppm): 12 chemical-shift based assignments, quality = 0.658, support = 3.64, residual support = 90.2: HD3 PRO 52 - HE21 GLN 16 8.333% * 33.8701% (0.38 7.09 258.54) = 33.870% kept * HB3 ASP- 82 - HN TYR 83 8.333% * 29.2073% (0.98 2.37 2.87) = 29.207% kept HD3 PRO 52 - HN TYR 83 8.333% * 18.5621% (0.80 1.83 8.88) = 18.562% kept HA1 GLY 58 - HE21 GLN 16 8.333% * 10.4594% (0.47 1.76 1.21) = 10.459% kept HB3 ASP- 82 - HE21 GLN 16 8.333% * 3.1267% (0.46 0.54 0.02) = 3.127% kept HA1 GLY 58 - HN TYR 83 8.333% * 3.0437% (1.00 0.24 0.02) = 3.044% kept HE2 LYS+ 20 - HE21 GLN 16 8.333% * 0.7995% (0.13 0.48 0.02) = 0.799% HB2 ASP- 25 - HE21 GLN 16 8.333% * 0.7163% (0.12 0.48 0.02) = 0.716% HE2 LYS+ 20 - HN TYR 83 8.333% * 0.0699% (0.28 0.02 0.02) = 0.070% HB2 ASP- 25 - HN TYR 83 8.333% * 0.0627% (0.25 0.02 0.02) = 0.063% HE2 LYS+ 120 - HN TYR 83 8.333% * 0.0560% (0.22 0.02 0.02) = 0.056% HE2 LYS+ 120 - HE21 GLN 16 8.333% * 0.0264% (0.10 0.02 0.15) = 0.026% Peak 884 (7.51, 7.66, 116.50 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.43) kept Reference assignment not found: HN ASP- 82 - HN TYR 83 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): 2 diagonal assignments: * HN GLU- 64 - HN GLU- 64 (0.97) kept HE21 GLN 16 - HE21 GLN 16 (0.73) kept Peak 888 (2.03, 7.40, 116.14 ppm): 34 chemical-shift based assignments, quality = 0.457, support = 2.71, residual support = 76.5: HD3 PRO 52 - HE21 GLN 16 2.941% * 28.2932% (0.27 7.09 258.54) = 28.293% kept HB2 LYS+ 44 - HE21 GLN 16 2.941% * 16.2401% (0.71 1.56 6.79) = 16.240% kept HB3 GLU- 45 - HE21 GLN 16 2.941% * 14.3486% (0.73 1.34 9.09) = 14.349% kept HB VAL 62 - HE21 GLN 16 2.941% * 8.1940% (0.45 1.25 6.77) = 8.194% kept HB3 GLU- 75 - HE21 GLN 16 2.941% * 4.5044% (0.36 0.86 0.02) = 4.504% kept HG2 PRO 116 - HE21 GLN 16 2.941% * 4.0233% (0.59 0.47 0.02) = 4.023% kept HG3 PRO 86 - HE21 GLN 16 2.941% * 3.7964% (0.42 0.62 0.02) = 3.796% kept HB2 GLU- 45 - HE21 GLN 16 2.941% * 3.4958% (0.25 0.95 9.09) = 3.496% kept * HG2 GLU- 64 - HN GLU- 64 2.941% * 2.5491% (0.64 0.27 0.02) = 2.549% kept HB2 HIS+ 14 - HE21 GLN 16 2.941% * 2.0185% (0.33 0.42 2.43) = 2.018% kept HG3 PRO 86 - HN GLU- 64 2.941% * 1.9642% (0.56 0.24 0.02) = 1.964% kept HD3 PRO 52 - HN GLU- 64 2.941% * 1.8290% (0.37 0.34 0.19) = 1.829% kept HG2 PRO 86 - HE21 GLN 16 2.941% * 1.3836% (0.28 0.34 0.02) = 1.384% kept HB VAL 105 - HE21 GLN 16 2.941% * 1.3716% (0.36 0.26 0.02) = 1.372% kept HG2 PRO 86 - HN GLU- 64 2.941% * 1.3021% (0.37 0.24 0.02) = 1.302% kept HG2 GLU- 64 - HE21 GLN 16 2.941% * 1.2551% (0.47 0.18 0.02) = 1.255% kept HB3 GLU- 45 - HN GLU- 64 2.941% * 0.2882% (0.98 0.02 0.02) = 0.288% HB2 LYS+ 44 - HN GLU- 64 2.941% * 0.2806% (0.95 0.02 0.02) = 0.281% HB3 GLU- 107 - HN GLU- 64 2.941% * 0.2684% (0.91 0.02 0.02) = 0.268% HB2 PRO 112 - HN GLU- 64 2.941% * 0.2607% (0.89 0.02 0.02) = 0.261% HB3 PRO 112 - HN GLU- 64 2.941% * 0.2428% (0.83 0.02 0.02) = 0.243% HG2 PRO 116 - HN GLU- 64 2.941% * 0.2328% (0.79 0.02 0.02) = 0.233% HB3 LYS+ 110 - HN GLU- 64 2.941% * 0.2328% (0.79 0.02 0.02) = 0.233% HB3 GLU- 107 - HE21 GLN 16 2.941% * 0.1992% (0.68 0.02 0.25) = 0.199% HB2 PRO 112 - HE21 GLN 16 2.941% * 0.1935% (0.66 0.02 0.02) = 0.193% HB3 PRO 112 - HE21 GLN 16 2.941% * 0.1802% (0.61 0.02 0.02) = 0.180% HB VAL 62 - HN GLU- 64 2.941% * 0.1763% (0.60 0.02 0.02) = 0.176% HB3 LYS+ 110 - HE21 GLN 16 2.941% * 0.1728% (0.59 0.02 0.10) = 0.173% HB VAL 105 - HN GLU- 64 2.941% * 0.1415% (0.48 0.02 0.02) = 0.142% HB3 GLU- 75 - HN GLU- 64 2.941% * 0.1415% (0.48 0.02 0.02) = 0.142% HB2 HIS+ 14 - HN GLU- 64 2.941% * 0.1303% (0.44 0.02 0.02) = 0.130% HB3 GLU- 10 - HN GLU- 64 2.941% * 0.1091% (0.37 0.02 0.02) = 0.109% HB2 GLU- 45 - HN GLU- 64 2.941% * 0.0992% (0.34 0.02 0.02) = 0.099% HB3 GLU- 10 - HE21 GLN 16 2.941% * 0.0810% (0.28 0.02 0.02) = 0.081% Peak 889 (2.30, 7.40, 116.14 ppm): 12 chemical-shift based assignments, quality = 0.472, support = 4.46, residual support = 150.1: HD3 PRO 52 - HE21 GLN 16 8.333% * 57.9517% (0.41 7.09 258.54) = 57.952% kept HA1 GLY 58 - HE21 GLN 16 8.333% * 13.1142% (0.37 1.76 1.21) = 13.114% kept HG3 GLU- 64 - HE21 GLN 16 8.333% * 6.1418% (0.71 0.44 0.02) = 6.142% kept HB3 PRO 86 - HE21 GLN 16 8.333% * 5.8575% (0.47 0.62 0.02) = 5.857% kept * HG3 GLU- 64 - HN GLU- 64 8.333% * 5.5462% (0.95 0.29 0.02) = 5.546% kept HB2 PRO 86 - HE21 GLN 16 8.333% * 5.2636% (0.71 0.37 0.02) = 5.264% kept HD3 PRO 52 - HN GLU- 64 8.333% * 3.7463% (0.56 0.34 0.19) = 3.746% kept HB2 TYR 83 - HE21 GLN 16 8.333% * 1.4849% (0.11 0.66 5.82) = 1.485% kept HB2 PRO 86 - HN GLU- 64 8.333% * 0.3789% (0.95 0.02 0.02) = 0.379% HB3 PRO 86 - HN GLU- 64 8.333% * 0.2540% (0.64 0.02 0.02) = 0.254% HA1 GLY 58 - HN GLU- 64 8.333% * 0.2004% (0.50 0.02 0.02) = 0.200% HB2 TYR 83 - HN GLU- 64 8.333% * 0.0606% (0.15 0.02 0.02) = 0.061% Peak 890 (7.82, 7.40, 116.14 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.18) kept Reference assignment not found: HN LYS+ 63 - HN GLU- 64 Peak 891 (7.57, 7.40, 116.14 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.60) kept Reference assignment not found: HN VAL 65 - HN GLU- 64 Peak 892 (4.25, 7.40, 116.14 ppm): 36 chemical-shift based assignments, quality = 0.39, support = 2.89, residual support = 100.4: HD3 PRO 52 - HE21 GLN 16 2.778% * 29.4397% (0.31 7.09 258.54) = 29.440% kept HA PRO 59 - HE21 GLN 16 2.778% * 10.1052% (0.66 1.14 0.75) = 10.105% kept HA PRO 52 - HE21 GLN 16 2.778% * 9.1112% (0.28 2.46 258.54) = 9.111% kept HA SER 49 - HE21 GLN 16 2.778% * 7.6958% (0.28 2.08 4.29) = 7.696% kept HA VAL 73 - HE21 GLN 16 2.778% * 6.4489% (0.38 1.26 1.72) = 6.449% kept HA GLU- 18 - HE21 GLN 16 2.778% * 6.0371% (0.68 0.66 1.42) = 6.037% kept HD3 PRO 59 - HE21 GLN 16 2.778% * 5.1373% (0.28 1.39 0.75) = 5.137% kept HA GLU- 56 - HE21 GLN 16 2.778% * 5.1208% (0.71 0.54 0.53) = 5.121% kept HA GLU- 75 - HE21 GLN 16 2.778% * 4.8091% (0.59 0.61 0.02) = 4.809% kept HA GLU- 54 - HE21 GLN 16 2.778% * 3.5492% (0.30 0.87 1.19) = 3.549% kept HD3 PRO 52 - HN GLU- 64 2.778% * 1.9031% (0.42 0.34 0.19) = 1.903% kept HA HIS+ 8 - HE21 GLN 16 2.778% * 1.8293% (0.39 0.35 0.02) = 1.829% kept HA PRO 52 - HN GLU- 64 2.778% * 1.4700% (0.37 0.29 0.19) = 1.470% kept HA VAL 65 - HN GLU- 64 2.778% * 1.4145% (0.44 0.24 1.95) = 1.415% kept HA ARG+ 84 - HE21 GLN 16 2.778% * 1.2819% (0.36 0.27 0.02) = 1.282% kept HA SER 85 - HE21 GLN 16 2.778% * 0.6175% (0.28 0.17 0.02) = 0.617% HA ALA 91 - HE21 GLN 16 2.778% * 0.4528% (0.25 0.13 0.02) = 0.453% HA SER 85 - HN GLU- 64 2.778% * 0.3768% (0.37 0.08 0.02) = 0.377% HA2 GLY 114 - HN GLU- 64 2.778% * 0.2655% (0.99 0.02 0.02) = 0.265% HA HIS+ 4 - HN GLU- 64 2.778% * 0.2637% (0.98 0.02 0.02) = 0.264% HA GLU- 56 - HN GLU- 64 2.778% * 0.2568% (0.95 0.02 0.02) = 0.257% HA LYS+ 108 - HN GLU- 64 2.778% * 0.2456% (0.91 0.02 0.02) = 0.246% HA GLU- 18 - HN GLU- 64 2.778% * 0.2456% (0.91 0.02 0.02) = 0.246% HA PRO 59 - HN GLU- 64 2.778% * 0.2386% (0.89 0.02 0.02) = 0.239% HA GLU- 75 - HN GLU- 64 2.778% * 0.2130% (0.79 0.02 0.02) = 0.213% HA2 GLY 114 - HE21 GLN 16 2.778% * 0.1970% (0.73 0.02 0.02) = 0.197% HA HIS+ 4 - HE21 GLN 16 2.778% * 0.1957% (0.73 0.02 0.02) = 0.196% HA LYS+ 108 - HE21 GLN 16 2.778% * 0.1823% (0.68 0.02 0.38) = 0.182% HA HIS+ 8 - HN GLU- 64 2.778% * 0.1400% (0.52 0.02 0.02) = 0.140% HA VAL 73 - HN GLU- 64 2.778% * 0.1382% (0.51 0.02 0.02) = 0.138% HA ARG+ 84 - HN GLU- 64 2.778% * 0.1295% (0.48 0.02 0.02) = 0.130% HA GLU- 54 - HN GLU- 64 2.778% * 0.1094% (0.41 0.02 0.02) = 0.109% HD3 PRO 59 - HN GLU- 64 2.778% * 0.0999% (0.37 0.02 0.02) = 0.100% HA SER 49 - HN GLU- 64 2.778% * 0.0999% (0.37 0.02 0.02) = 0.100% HA ALA 91 - HN GLU- 64 2.778% * 0.0908% (0.34 0.02 0.02) = 0.091% HA VAL 65 - HE21 GLN 16 2.778% * 0.0885% (0.33 0.02 0.02) = 0.089% Peak 893 (1.80, 7.40, 116.14 ppm): 36 chemical-shift based assignments, quality = 0.409, support = 2.29, residual support = 65.7: HD3 PRO 52 - HE21 GLN 16 2.778% * 25.0189% (0.18 7.09 258.54) = 25.019% kept HB3 LYS+ 44 - HE21 GLN 16 2.778% * 12.8672% (0.73 0.89 6.79) = 12.867% kept HB3 LYS+ 117 - HE21 GLN 16 2.778% * 9.3601% (0.69 0.68 0.10) = 9.360% kept HB2 LYS+ 117 - HE21 GLN 16 2.778% * 8.8698% (0.66 0.68 0.10) = 8.870% kept HD3 LYS+ 117 - HE21 GLN 16 2.778% * 7.3757% (0.36 1.04 0.10) = 7.376% kept HB3 LYS+ 63 - HE21 GLN 16 2.778% * 7.0862% (0.53 0.67 0.02) = 7.086% kept HG2 PRO 31 - HE21 GLN 16 2.778% * 5.7261% (0.42 0.69 0.13) = 5.726% kept * HB3 LYS+ 63 - HN GLU- 64 2.778% * 3.8911% (0.72 0.27 0.02) = 3.891% kept HB3 ARG+ 53 - HE21 GLN 16 2.778% * 3.8402% (0.13 1.50 0.15) = 3.840% kept HB3 PRO 116 - HE21 GLN 16 2.778% * 3.5778% (0.39 0.47 0.02) = 3.578% kept HB VAL 73 - HE21 GLN 16 2.778% * 3.3063% (0.28 0.60 1.72) = 3.306% kept HD3 PRO 52 - HN GLU- 64 2.778% * 1.6173% (0.24 0.34 0.19) = 1.617% kept HB3 HIS+ 7 - HE21 GLN 16 2.778% * 0.9867% (0.64 0.08 0.02) = 0.987% HD3 LYS+ 72 - HE21 GLN 16 2.778% * 0.8144% (0.50 0.08 0.02) = 0.814% HB3 LYS+ 44 - HN GLU- 64 2.778% * 0.3895% (0.98 0.02 0.02) = 0.389% HB3 LYS+ 111 - HN GLU- 64 2.778% * 0.3895% (0.98 0.02 0.02) = 0.389% HB3 LYS+ 117 - HN GLU- 64 2.778% * 0.3717% (0.94 0.02 0.02) = 0.372% HB3 LYS+ 108 - HN GLU- 64 2.778% * 0.3627% (0.91 0.02 0.02) = 0.363% HB3 LYS+ 113 - HN GLU- 64 2.778% * 0.3524% (0.89 0.02 0.02) = 0.352% HB2 LYS+ 117 - HN GLU- 64 2.778% * 0.3524% (0.89 0.02 0.02) = 0.352% HB3 HIS+ 7 - HN GLU- 64 2.778% * 0.3408% (0.86 0.02 0.02) = 0.341% HB2 GLU- 109 - HN GLU- 64 2.778% * 0.3146% (0.79 0.02 0.02) = 0.315% HD2 LYS+ 110 - HN GLU- 64 2.778% * 0.3003% (0.76 0.02 0.02) = 0.300% HB3 LYS+ 111 - HE21 GLN 16 2.778% * 0.2890% (0.73 0.02 0.02) = 0.289% HD3 LYS+ 72 - HN GLU- 64 2.778% * 0.2699% (0.68 0.02 0.02) = 0.270% HB3 LYS+ 108 - HE21 GLN 16 2.778% * 0.2692% (0.68 0.02 0.38) = 0.269% HB3 LYS+ 113 - HE21 GLN 16 2.778% * 0.2615% (0.66 0.02 0.02) = 0.262% HB2 GLU- 109 - HE21 GLN 16 2.778% * 0.2335% (0.59 0.02 0.02) = 0.233% HD2 LYS+ 110 - HE21 GLN 16 2.778% * 0.2228% (0.56 0.02 0.10) = 0.223% HG2 PRO 31 - HN GLU- 64 2.778% * 0.2225% (0.56 0.02 0.02) = 0.222% HB3 PRO 116 - HN GLU- 64 2.778% * 0.2067% (0.52 0.02 0.02) = 0.207% HD3 LYS+ 117 - HN GLU- 64 2.778% * 0.1913% (0.48 0.02 0.02) = 0.191% HB VAL 73 - HN GLU- 64 2.778% * 0.1475% (0.37 0.02 0.02) = 0.147% HB3 ARG+ 53 - HN GLU- 64 2.778% * 0.0688% (0.17 0.02 0.02) = 0.069% HG2 LYS+ 108 - HN GLU- 64 2.778% * 0.0606% (0.15 0.02 0.02) = 0.061% HG2 LYS+ 108 - HE21 GLN 16 2.778% * 0.0450% (0.11 0.02 0.38) = 0.045% Peak 894 (0.70, 7.40, 116.14 ppm): 26 chemical-shift based assignments, quality = 0.585, support = 2.67, residual support = 11.7: QG2 ILE 48 - HE21 GLN 16 3.846% * 34.2191% (0.59 4.24 20.19) = 34.219% kept HG LEU 67 - HE21 GLN 16 3.846% * 29.0649% (0.73 2.91 15.05) = 29.065% kept HG2 PRO 59 - HE21 GLN 16 3.846% * 12.2234% (0.73 1.21 0.75) = 12.223% kept QD1 ILE 19 - HE21 GLN 16 3.846% * 9.5757% (0.47 1.47 1.44) = 9.576% kept HG12 ILE 19 - HE21 GLN 16 3.846% * 3.7133% (0.39 0.70 1.44) = 3.713% kept QG2 VAL 40 - HE21 GLN 16 3.846% * 2.6796% (0.25 0.78 0.35) = 2.680% kept QG1 VAL 62 - HE21 GLN 16 3.846% * 2.2288% (0.10 1.63 6.77) = 2.229% kept QG2 ILE 101 - HE21 GLN 16 3.846% * 2.1775% (0.66 0.24 0.46) = 2.177% kept HB2 LEU 9 - HE21 GLN 16 3.846% * 0.7855% (0.73 0.08 0.02) = 0.785% QD2 LEU 9 - HE21 GLN 16 3.846% * 0.7272% (0.13 0.41 0.02) = 0.727% QG2 VAL 94 - HE21 GLN 16 3.846% * 0.4664% (0.42 0.08 0.02) = 0.466% HB2 LEU 9 - HN GLU- 64 3.846% * 0.2713% (0.99 0.02 0.02) = 0.271% HG2 PRO 59 - HN GLU- 64 3.846% * 0.2713% (0.99 0.02 0.02) = 0.271% HG LEU 67 - HN GLU- 64 3.846% * 0.2695% (0.98 0.02 0.02) = 0.270% QG2 ILE 101 - HN GLU- 64 3.846% * 0.2439% (0.89 0.02 0.02) = 0.244% QG2 ILE 48 - HN GLU- 64 3.846% * 0.2177% (0.79 0.02 0.02) = 0.218% QD1 ILE 19 - HN GLU- 64 3.846% * 0.1759% (0.64 0.02 0.02) = 0.176% QG2 VAL 94 - HN GLU- 64 3.846% * 0.1539% (0.56 0.02 0.02) = 0.154% HG12 ILE 19 - HN GLU- 64 3.846% * 0.1431% (0.52 0.02 0.02) = 0.143% QG2 VAL 40 - HN GLU- 64 3.846% * 0.0928% (0.34 0.02 0.02) = 0.093% HG2 LYS+ 120 - HN GLU- 64 3.846% * 0.0756% (0.27 0.02 0.02) = 0.076% HG2 LYS+ 120 - HE21 GLN 16 3.846% * 0.0561% (0.20 0.02 0.15) = 0.056% QD2 LEU 9 - HN GLU- 64 3.846% * 0.0476% (0.17 0.02 0.02) = 0.048% QD1 ILE 68 - HN GLU- 64 3.846% * 0.0476% (0.17 0.02 0.02) = 0.048% QG1 VAL 62 - HN GLU- 64 3.846% * 0.0368% (0.13 0.02 0.02) = 0.037% QD1 ILE 68 - HE21 GLN 16 3.846% * 0.0353% (0.13 0.02 6.94) = 0.035% 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): 2 diagonal assignments: HE21 GLN 16 - HE21 GLN 16 (0.10) kept HE22 GLN 16 - HE22 GLN 16 (0.05) kept Peak 899 (3.73, 7.76, 116.12 ppm): 10 chemical-shift based assignments, quality = 0.203, support = 4.71, residual support = 138.6: HD3 PRO 52 - HE21 GLN 16 10.000% * 35.9984% (0.21 7.09 258.54) = 35.998% kept HA ILE 48 - HE21 GLN 16 10.000% * 26.9956% (0.25 4.41 20.19) = 26.996% kept HD3 PRO 52 - HE22 GLN 16 10.000% * 14.6273% (0.15 3.97 258.54) = 14.627% kept HA ILE 48 - HE22 GLN 16 10.000% * 9.9504% (0.18 2.24 20.19) = 9.950% kept HA LEU 43 - HE22 GLN 16 10.000% * 6.8050% (0.15 1.92 2.65) = 6.805% kept HA LEU 43 - HE21 GLN 16 10.000% * 3.3250% (0.20 0.68 2.65) = 3.325% kept HD3 PRO 104 - HE21 GLN 16 10.000% * 1.3348% (0.12 0.47 0.02) = 1.335% kept HD3 PRO 104 - HE22 GLN 16 10.000% * 0.8957% (0.09 0.43 0.02) = 0.896% HB2 HIS+ 4 - HE21 GLN 16 10.000% * 0.0393% (0.08 0.02 0.02) = 0.039% HB2 HIS+ 4 - HE22 GLN 16 10.000% * 0.0286% (0.06 0.02 0.02) = 0.029% Peak 900 (2.24, 7.76, 116.12 ppm): 24 chemical-shift based assignments, quality = 0.149, support = 3.32, residual support = 126.0: HD3 PRO 52 - HE21 GLN 16 4.167% * 24.8598% (0.14 7.09 258.54) = 24.860% kept HB VAL 80 - HE21 GLN 16 4.167% * 15.9524% (0.18 3.42 8.35) = 15.952% kept HD3 PRO 52 - HE22 GLN 16 4.167% * 10.1013% (0.10 3.97 258.54) = 10.101% kept HB3 PRO 52 - HE21 GLN 16 4.167% * 9.8535% (0.20 1.90 258.54) = 9.854% kept HB VAL 80 - HE22 GLN 16 4.167% * 6.1788% (0.13 1.82 8.35) = 6.179% kept HB2 GLU- 50 - HE21 GLN 16 4.167% * 4.7263% (0.11 1.69 1.55) = 4.726% kept HA1 GLY 58 - HE21 GLN 16 4.167% * 4.7188% (0.10 1.76 1.21) = 4.719% kept HG3 GLU- 75 - HE22 GLN 16 4.167% * 4.5082% (0.18 0.97 0.02) = 4.508% kept HG3 GLU- 75 - HE21 GLN 16 4.167% * 3.9075% (0.25 0.61 0.02) = 3.908% kept HG2 GLU- 56 - HE22 GLN 16 4.167% * 3.7013% (0.19 0.77 0.53) = 3.701% kept HB3 PRO 52 - HE22 GLN 16 4.167% * 3.1266% (0.15 0.83 258.54) = 3.127% kept HA1 GLY 58 - HE22 GLN 16 4.167% * 1.8511% (0.08 0.95 1.21) = 1.851% kept HG3 MET 118 - HE21 GLN 16 4.167% * 1.7370% (0.17 0.40 0.71) = 1.737% kept HG2 GLU- 56 - HE21 GLN 16 4.167% * 1.6979% (0.26 0.26 0.53) = 1.698% kept HG3 GLU- 107 - HE22 GLN 16 4.167% * 0.8032% (0.09 0.36 0.25) = 0.803% HG3 MET 118 - HE22 GLN 16 4.167% * 0.7665% (0.12 0.24 0.71) = 0.767% HG3 GLU- 10 - HE21 GLN 16 4.167% * 0.7098% (0.26 0.11 0.02) = 0.710% HG3 GLU- 109 - HE22 GLN 16 4.167% * 0.5005% (0.06 0.33 0.02) = 0.500% HG3 GLU- 10 - HE22 GLN 16 4.167% * 0.0977% (0.19 0.02 0.02) = 0.098% HG3 GLU- 107 - HE21 GLN 16 4.167% * 0.0609% (0.12 0.02 0.25) = 0.061% HG3 GLU- 109 - HE21 GLN 16 4.167% * 0.0419% (0.08 0.02 0.02) = 0.042% HB2 GLU- 50 - HE22 GLN 16 4.167% * 0.0405% (0.08 0.02 1.55) = 0.041% HG3 MET 126 - HE21 GLN 16 4.167% * 0.0339% (0.07 0.02 0.02) = 0.034% HG3 MET 126 - HE22 GLN 16 4.167% * 0.0246% (0.05 0.02 0.02) = 0.025% 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): 2 diagonal assignments: * HN ASP- 82 - HN ASP- 82 (0.98) kept HE21 GLN 16 - HE21 GLN 16 (0.51) kept Peak 904 (2.63, 7.53, 115.71 ppm): 12 chemical-shift based assignments, quality = 0.863, support = 3.1, residual support = 40.0: * O HB3 ASP- 82 - HN ASP- 82 8.333% * 76.7088% (0.97 10.0 2.69 8.61) = 76.709% kept HD3 PRO 52 - HE21 GLN 16 8.333% * 12.8848% (0.46 1.0 7.09 258.54) = 12.885% kept HA1 GLY 58 - HE21 GLN 16 8.333% * 3.9964% (0.57 1.0 1.76 1.21) = 3.996% kept HD3 PRO 52 - HN ASP- 82 8.333% * 3.8833% (0.79 1.0 1.24 0.65) = 3.883% kept HB3 ASP- 82 - HE21 GLN 16 8.333% * 1.1952% (0.56 1.0 0.54 0.02) = 1.195% kept HE2 LYS+ 20 - HE21 GLN 16 8.333% * 0.5350% (0.28 1.0 0.48 0.02) = 0.535% HB2 ASP- 25 - HE21 GLN 16 8.333% * 0.4923% (0.26 1.0 0.48 0.02) = 0.492% HB3 ASP- 36 - HE21 GLN 16 8.333% * 0.1389% (0.10 1.0 0.35 0.02) = 0.139% HA1 GLY 58 - HN ASP- 82 8.333% * 0.0782% (0.99 1.0 0.02 0.02) = 0.078% HE2 LYS+ 20 - HN ASP- 82 8.333% * 0.0381% (0.48 1.0 0.02 0.02) = 0.038% HB2 ASP- 25 - HN ASP- 82 8.333% * 0.0351% (0.44 1.0 0.02 0.02) = 0.035% HB3 ASP- 36 - HN ASP- 82 8.333% * 0.0138% (0.17 1.0 0.02 0.02) = 0.014% Peak 905 (2.15, 7.53, 115.71 ppm): 26 chemical-shift based assignments, quality = 0.309, support = 2.76, residual support = 41.3: O HG3 GLN 16 - HE21 GLN 16 3.846% * 31.7272% (0.32 10.0 2.60 35.12) = 31.727% kept O HB2 ASP- 82 - HN ASP- 82 3.846% * 29.8504% (0.31 10.0 2.31 8.61) = 29.850% kept O HG2 GLN 16 - HE21 GLN 16 3.846% * 11.0902% (0.11 10.0 3.37 35.12) = 11.090% kept HD3 PRO 52 - HE21 GLN 16 3.846% * 9.0538% (0.26 1.0 7.09 258.54) = 9.054% kept HB3 LYS+ 78 - HE21 GLN 16 3.846% * 4.1596% (0.51 1.0 1.66 0.37) = 4.160% kept HB3 LYS+ 78 - HN ASP- 82 3.846% * 3.4643% (0.89 1.0 0.80 0.02) = 3.464% kept HB VAL 47 - HE21 GLN 16 3.846% * 2.9238% (0.28 1.0 2.14 6.91) = 2.924% kept HD3 PRO 52 - HN ASP- 82 3.846% * 2.7287% (0.45 1.0 1.24 0.65) = 2.729% kept HB3 GLU- 75 - HE21 GLN 16 3.846% * 1.4199% (0.34 1.0 0.86 0.02) = 1.420% kept HA1 GLY 58 - HE21 GLN 16 3.846% * 1.2659% (0.15 1.0 1.76 1.21) = 1.266% kept HB2 ASP- 82 - HE21 GLN 16 3.846% * 0.7652% (0.18 1.0 0.88 0.02) = 0.765% HB2 ASP- 28 - HE21 GLN 16 3.846% * 0.7385% (0.28 1.0 0.54 0.02) = 0.739% HG3 GLN 102 - HE21 GLN 16 3.846% * 0.2950% (0.39 1.0 0.15 0.11) = 0.295% HG2 PRO 104 - HN ASP- 82 3.846% * 0.0774% (0.79 1.0 0.02 0.02) = 0.077% HG3 GLN 102 - HN ASP- 82 3.846% * 0.0664% (0.68 1.0 0.02 0.02) = 0.066% HB3 GLU- 75 - HN ASP- 82 3.846% * 0.0571% (0.58 1.0 0.02 0.02) = 0.057% HG3 GLN 16 - HN ASP- 82 3.846% * 0.0548% (0.56 1.0 0.02 0.02) = 0.055% HB VAL 47 - HN ASP- 82 3.846% * 0.0471% (0.48 1.0 0.02 0.02) = 0.047% HB2 ASP- 28 - HN ASP- 82 3.846% * 0.0471% (0.48 1.0 0.02 0.02) = 0.047% HG2 PRO 104 - HE21 GLN 16 3.846% * 0.0449% (0.46 1.0 0.02 0.02) = 0.045% HG2 GLN 102 - HN ASP- 82 3.846% * 0.0330% (0.34 1.0 0.02 0.02) = 0.033% HA1 GLY 58 - HN ASP- 82 3.846% * 0.0248% (0.25 1.0 0.02 0.02) = 0.025% HG2 GLN 16 - HN ASP- 82 3.846% * 0.0191% (0.20 1.0 0.02 0.02) = 0.019% HG2 GLN 102 - HE21 GLN 16 3.846% * 0.0191% (0.20 1.0 0.02 0.11) = 0.019% HB3 PRO 104 - HN ASP- 82 3.846% * 0.0169% (0.17 1.0 0.02 0.02) = 0.017% HB3 PRO 104 - HE21 GLN 16 3.846% * 0.0098% (0.10 1.0 0.02 0.02) = 0.010% Peak 906 (4.19, 7.53, 115.71 ppm): 20 chemical-shift based assignments, quality = 0.635, support = 3.09, residual support = 34.2: * O HA ASP- 82 - HN ASP- 82 5.000% * 80.1071% (0.72 10.0 2.82 8.61) = 80.107% kept HD3 PRO 52 - HE21 GLN 16 5.000% * 10.5181% (0.27 1.0 7.09 258.54) = 10.518% kept HD3 PRO 52 - HN ASP- 82 5.000% * 3.1700% (0.46 1.0 1.24 0.65) = 3.170% kept HA ASP- 82 - HE21 GLN 16 5.000% * 1.9498% (0.42 1.0 0.84 0.02) = 1.950% kept HA LYS+ 44 - HE21 GLN 16 5.000% * 1.5095% (0.16 1.0 1.67 6.79) = 1.510% kept HA GLU- 64 - HE21 GLN 16 5.000% * 1.3209% (0.54 1.0 0.44 0.02) = 1.321% kept HA VAL 73 - HE21 GLN 16 5.000% * 0.8373% (0.12 1.0 1.26 1.72) = 0.837% HA MET 126 - HN ASP- 82 5.000% * 0.1093% (0.98 1.0 0.02 0.02) = 0.109% HA GLU- 64 - HN ASP- 82 5.000% * 0.1044% (0.94 1.0 0.02 0.02) = 0.104% HA MET 126 - HE21 GLN 16 5.000% * 0.0634% (0.57 1.0 0.02 0.02) = 0.063% HA GLU- 109 - HN ASP- 82 5.000% * 0.0495% (0.44 1.0 0.02 0.02) = 0.049% HA GLU- 12 - HE21 GLN 16 5.000% * 0.0470% (0.09 1.0 0.10 0.02) = 0.047% HB3 HIS+ 14 - HN ASP- 82 5.000% * 0.0414% (0.37 1.0 0.02 0.02) = 0.041% HA LYS+ 44 - HN ASP- 82 5.000% * 0.0313% (0.28 1.0 0.02 0.02) = 0.031% HA ALA 11 - HN ASP- 82 5.000% * 0.0307% (0.27 1.0 0.02 0.02) = 0.031% HA GLU- 109 - HE21 GLN 16 5.000% * 0.0287% (0.26 1.0 0.02 0.02) = 0.029% HB3 HIS+ 14 - HE21 GLN 16 5.000% * 0.0240% (0.22 1.0 0.02 2.43) = 0.024% HA VAL 73 - HN ASP- 82 5.000% * 0.0230% (0.21 1.0 0.02 0.02) = 0.023% HA ALA 11 - HE21 GLN 16 5.000% * 0.0178% (0.16 1.0 0.02 0.02) = 0.018% HA GLU- 12 - HN ASP- 82 5.000% * 0.0170% (0.15 1.0 0.02 0.02) = 0.017% Peak 907 (1.64, 7.53, 115.71 ppm): 30 chemical-shift based assignments, quality = 0.289, support = 2.45, residual support = 47.4: HB2 LEU 67 - HE21 GLN 16 3.333% * 18.3575% (0.26 3.05 15.05) = 18.357% kept HD3 PRO 52 - HE21 GLN 16 3.333% * 16.3441% (0.10 7.09 258.54) = 16.344% kept HG LEU 23 - HE21 GLN 16 3.333% * 16.3104% (0.30 2.31 13.83) = 16.310% kept HB3 ARG+ 22 - HE21 GLN 16 3.333% * 12.8222% (0.55 0.99 0.02) = 12.822% kept HB2 HIS+ 8 - HN ASP- 82 3.333% * 6.1398% (0.72 0.37 0.02) = 6.140% kept HD3 PRO 52 - HN ASP- 82 3.333% * 4.9259% (0.17 1.24 0.65) = 4.926% kept HD3 LYS+ 66 - HE21 GLN 16 3.333% * 4.0174% (0.24 0.73 0.02) = 4.017% kept HG3 LYS+ 78 - HE21 GLN 16 3.333% * 3.3288% (0.11 1.25 0.37) = 3.329% kept HG3 LYS+ 78 - HN ASP- 82 3.333% * 3.1016% (0.20 0.68 0.02) = 3.102% kept HG3 ARG+ 84 - HE21 GLN 16 3.333% * 3.0888% (0.42 0.32 0.02) = 3.089% kept HG2 LYS+ 66 - HE21 GLN 16 3.333% * 2.7170% (0.16 0.73 0.02) = 2.717% kept HB2 GLU- 18 - HE21 GLN 16 3.333% * 1.8432% (0.09 0.89 1.42) = 1.843% kept HB3 MET 97 - HE21 GLN 16 3.333% * 1.4029% (0.53 0.11 0.19) = 1.403% kept HB ILE 100 - HE21 GLN 16 3.333% * 1.3870% (0.24 0.25 0.38) = 1.387% kept HB2 HIS+ 8 - HE21 GLN 16 3.333% * 1.0270% (0.42 0.11 0.02) = 1.027% kept HB3 ARG+ 22 - HN ASP- 82 3.333% * 0.4467% (0.95 0.02 0.02) = 0.447% HB3 MET 97 - HN ASP- 82 3.333% * 0.4272% (0.91 0.02 0.02) = 0.427% HG3 ARG+ 84 - HN ASP- 82 3.333% * 0.3361% (0.72 0.02 0.02) = 0.336% HD2 LYS+ 120 - HN ASP- 82 3.333% * 0.2620% (0.56 0.02 0.02) = 0.262% HG LEU 23 - HN ASP- 82 3.333% * 0.2435% (0.52 0.02 0.02) = 0.244% HG12 ILE 101 - HN ASP- 82 3.333% * 0.2075% (0.44 0.02 0.02) = 0.208% HB2 LEU 67 - HN ASP- 82 3.333% * 0.2075% (0.44 0.02 0.02) = 0.208% HB ILE 100 - HN ASP- 82 3.333% * 0.1903% (0.41 0.02 0.02) = 0.190% HD3 LYS+ 66 - HN ASP- 82 3.333% * 0.1903% (0.41 0.02 0.02) = 0.190% HD2 LYS+ 120 - HE21 GLN 16 3.333% * 0.1518% (0.32 0.02 0.15) = 0.152% HB3 MET 126 - HN ASP- 82 3.333% * 0.1287% (0.27 0.02 0.02) = 0.129% HG2 LYS+ 66 - HN ASP- 82 3.333% * 0.1287% (0.27 0.02 0.02) = 0.129% HG12 ILE 101 - HE21 GLN 16 3.333% * 0.1202% (0.26 0.02 0.46) = 0.120% HB3 MET 126 - HE21 GLN 16 3.333% * 0.0746% (0.16 0.02 0.02) = 0.075% HB2 GLU- 18 - HN ASP- 82 3.333% * 0.0714% (0.15 0.02 0.02) = 0.071% Peak 908 (8.23, 7.53, 115.71 ppm): 26 chemical-shift based assignments, quality = 0.641, support = 2.23, residual support = 3.98: * T HN LYS+ 81 - HN ASP- 82 3.846% * 35.1733% (0.94 10.00 2.24 2.34) = 35.173% kept T HN SER 49 - HE21 GLN 16 3.846% * 21.3545% (0.57 10.00 3.06 4.29) = 21.355% kept T HN LYS+ 81 - HE21 GLN 16 3.846% * 20.3809% (0.54 10.00 2.02 1.17) = 20.381% kept T HN MET 118 - HE21 GLN 16 3.846% * 9.0804% (0.55 10.00 0.87 0.71) = 9.080% kept T HN GLU- 45 - HE21 GLN 16 3.846% * 6.6499% (0.18 10.00 2.26 9.09) = 6.650% kept T HN GLN 16 - HE21 GLN 16 3.846% * 2.9158% (0.08 10.00 3.52 35.12) = 2.916% kept HN LEU 67 - HE21 GLN 16 3.846% * 1.9808% (0.54 1.00 1.94 15.05) = 1.981% kept HN GLY 58 - HE21 GLN 16 3.846% * 1.0005% (0.57 1.00 0.94 1.21) = 1.001% kept T HN GLU- 12 - HE21 GLN 16 3.846% * 0.8909% (0.50 10.00 0.10 0.02) = 0.891% T HN THR 106 - HN ASP- 82 3.846% * 0.1529% (0.41 10.00 0.02 0.02) = 0.153% T HN THR 106 - HE21 GLN 16 3.846% * 0.0886% (0.24 10.00 0.02 0.02) = 0.089% HN ALA 11 - HE21 GLN 16 3.846% * 0.0399% (0.22 1.00 0.10 0.02) = 0.040% HN GLY 58 - HN ASP- 82 3.846% * 0.0369% (0.98 1.00 0.02 0.02) = 0.037% HN SER 49 - HN ASP- 82 3.846% * 0.0369% (0.98 1.00 0.02 0.02) = 0.037% HN MET 118 - HN ASP- 82 3.846% * 0.0359% (0.95 1.00 0.02 0.02) = 0.036% HN LEU 67 - HN ASP- 82 3.846% * 0.0352% (0.94 1.00 0.02 0.02) = 0.035% HN GLU- 12 - HN ASP- 82 3.846% * 0.0323% (0.86 1.00 0.02 0.02) = 0.032% HN VAL 94 - HN ASP- 82 3.846% * 0.0211% (0.56 1.00 0.02 0.02) = 0.021% HN VAL 105 - HN ASP- 82 3.846% * 0.0196% (0.52 1.00 0.02 0.02) = 0.020% HN ALA 11 - HN ASP- 82 3.846% * 0.0140% (0.37 1.00 0.02 0.02) = 0.014% HN ASP- 115 - HN ASP- 82 3.846% * 0.0127% (0.34 1.00 0.02 0.02) = 0.013% HN VAL 94 - HE21 GLN 16 3.846% * 0.0122% (0.32 1.00 0.02 0.02) = 0.012% HN GLU- 45 - HN ASP- 82 3.846% * 0.0115% (0.31 1.00 0.02 0.02) = 0.011% HN VAL 105 - HE21 GLN 16 3.846% * 0.0113% (0.30 1.00 0.02 0.02) = 0.011% HN ASP- 115 - HE21 GLN 16 3.846% * 0.0073% (0.20 1.00 0.02 0.02) = 0.007% HN GLN 16 - HN ASP- 82 3.846% * 0.0050% (0.13 1.00 0.02 0.02) = 0.005% Peak 909 (9.03, 7.53, 115.71 ppm): 4 chemical-shift based assignments, quality = 0.794, support = 1.2, residual support = 1.78: T HN THR 79 - HN ASP- 82 25.000% * 54.9867% (0.98 10.00 1.06 2.09) = 54.987% kept T HN THR 79 - HE21 GLN 16 25.000% * 40.7347% (0.57 10.00 1.36 1.55) = 40.735% kept HN GLY 30 - HE21 GLN 16 25.000% * 4.1743% (0.57 1.00 1.38 0.02) = 4.174% kept HN GLY 30 - HN ASP- 82 25.000% * 0.1043% (0.99 1.00 0.02 0.02) = 0.104% Peak 910 (7.69, 7.53, 115.71 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.31) kept Reference assignment not found: HN TYR 83 - HN ASP- 82 Peak 911 (8.11, 8.11, 115.32 ppm): 2 diagonal assignments: * HN HIS+ 3 - HN HIS+ 3 (1.00) kept HE22 GLN 16 - HE22 GLN 16 (0.06) kept Peak 912 (4.34, 8.11, 115.32 ppm): 26 chemical-shift based assignments, quality = 0.792, support = 1.03, residual support = 7.13: * O HA HIS+ 3 - HN HIS+ 3 3.846% * 84.5543% (0.90 10.0 1.00 0.87) = 84.554% kept HD3 PRO 52 - HE22 GLN 16 3.846% * 2.4205% (0.06 1.0 3.97 258.54) = 2.421% kept HB THR 61 - HE22 GLN 16 3.846% * 2.3473% (0.17 1.0 1.44 0.56) = 2.347% kept HB3 HIS+ 4 - HN HIS+ 3 3.846% * 2.0340% (0.34 1.0 0.63 4.27) = 2.034% kept HA VAL 73 - HE22 GLN 16 3.846% * 1.9998% (0.17 1.0 1.21 1.72) = 2.000% kept HD3 PRO 52 - HN HIS+ 3 3.846% * 1.8452% (0.36 1.0 0.54 0.02) = 1.845% kept HA MET 1 - HN HIS+ 3 3.846% * 1.5360% (0.69 1.0 0.24 0.02) = 1.536% kept HA1 GLY 26 - HE22 GLN 16 3.846% * 0.6837% (0.14 1.0 0.50 1.01) = 0.684% HA LYS+ 117 - HE22 GLN 16 3.846% * 0.4966% (0.10 1.0 0.52 0.10) = 0.497% HA THR 38 - HE22 GLN 16 3.846% * 0.4436% (0.04 1.0 1.32 1.97) = 0.444% HA2 GLY 26 - HE22 GLN 16 3.846% * 0.3757% (0.08 1.0 0.50 1.01) = 0.376% HA VAL 73 - HN HIS+ 3 3.846% * 0.1837% (0.97 1.0 0.02 0.02) = 0.184% HB THR 61 - HN HIS+ 3 3.846% * 0.1820% (0.97 1.0 0.02 0.02) = 0.182% HA VAL 94 - HN HIS+ 3 3.846% * 0.1741% (0.92 1.0 0.02 0.02) = 0.174% HA LYS+ 60 - HE22 GLN 16 3.846% * 0.1576% (0.02 1.0 0.69 0.12) = 0.158% HA1 GLY 26 - HN HIS+ 3 3.846% * 0.1510% (0.80 1.0 0.02 0.02) = 0.151% HA LYS+ 117 - HN HIS+ 3 3.846% * 0.1068% (0.57 1.0 0.02 0.02) = 0.107% HA2 GLY 26 - HN HIS+ 3 3.846% * 0.0845% (0.45 1.0 0.02 0.02) = 0.085% HA THR 38 - HN HIS+ 3 3.846% * 0.0373% (0.20 1.0 0.02 0.02) = 0.037% HA PRO 112 - HN HIS+ 3 3.846% * 0.0373% (0.20 1.0 0.02 0.02) = 0.037% HA VAL 94 - HE22 GLN 16 3.846% * 0.0313% (0.17 1.0 0.02 0.02) = 0.031% HA HIS+ 3 - HE22 GLN 16 3.846% * 0.0304% (0.16 1.0 0.02 0.02) = 0.030% HA PRO 112 - HE22 GLN 16 3.846% * 0.0270% (0.04 1.0 0.08 0.02) = 0.027% HA LYS+ 60 - HN HIS+ 3 3.846% * 0.0255% (0.14 1.0 0.02 0.02) = 0.026% HA MET 1 - HE22 GLN 16 3.846% * 0.0233% (0.12 1.0 0.02 0.02) = 0.023% HB3 HIS+ 4 - HE22 GLN 16 3.846% * 0.0115% (0.06 1.0 0.02 0.02) = 0.012% Peak 913 (9.02, 9.03, 115.09 ppm): 1 diagonal assignment: * HN GLY 30 - HN GLY 30 (0.89) kept Peak 914 (4.30, 9.03, 115.09 ppm): 13 chemical-shift based assignments, quality = 0.619, support = 2.78, residual support = 9.58: O HA ILE 29 - HN GLY 30 7.692% * 92.0605% (0.64 10.0 2.87 10.22) = 92.060% kept HD3 PRO 52 - HN GLY 30 7.692% * 5.8267% (0.39 1.0 2.09 2.42) = 5.827% kept HA PRO 52 - HN GLY 30 7.692% * 1.3735% (0.31 1.0 0.63 2.42) = 1.373% kept HA PRO 104 - HN GLY 30 7.692% * 0.1314% (0.92 1.0 0.02 0.02) = 0.131% HA LEU 90 - HN GLY 30 7.692% * 0.1314% (0.92 1.0 0.02 0.02) = 0.131% HA VAL 73 - HN GLY 30 7.692% * 0.1109% (0.78 1.0 0.02 0.02) = 0.111% HA THR 106 - HN GLY 30 7.692% * 0.1088% (0.76 1.0 0.02 0.02) = 0.109% HA PRO 112 - HN GLY 30 7.692% * 0.0534% (0.37 1.0 0.02 0.02) = 0.053% HA ALA 91 - HN GLY 30 7.692% * 0.0485% (0.34 1.0 0.02 0.02) = 0.049% HD3 PRO 59 - HN GLY 30 7.692% * 0.0439% (0.31 1.0 0.02 0.02) = 0.044% HA SER 85 - HN GLY 30 7.692% * 0.0439% (0.31 1.0 0.02 0.02) = 0.044% HA VAL 65 - HN GLY 30 7.692% * 0.0355% (0.25 1.0 0.02 0.02) = 0.035% HA ARG+ 84 - HN GLY 30 7.692% * 0.0317% (0.22 1.0 0.02 0.02) = 0.032% Peak 915 (3.47, 9.03, 115.09 ppm): 8 chemical-shift based assignments, quality = 0.712, support = 2.06, residual support = 2.68: O HA1 GLY 30 - HN GLY 30 12.500% * 34.3472% (0.25 10.0 1.44 3.69) = 34.347% kept * HD3 PRO 31 - HN GLY 30 12.500% * 26.9177% (1.00 1.0 2.80 2.07) = 26.918% kept HB3 PRO 31 - HN GLY 30 12.500% * 19.4630% (0.94 1.0 2.14 2.07) = 19.463% kept HD3 PRO 52 - HN GLY 30 12.500% * 18.8536% (0.93 1.0 2.09 2.42) = 18.854% kept HA1 GLY 71 - HN GLY 30 12.500% * 0.1915% (0.99 1.0 0.02 0.02) = 0.192% HA VAL 80 - HN GLY 30 12.500% * 0.1319% (0.68 1.0 0.02 0.02) = 0.132% HA ILE 48 - HN GLY 30 12.500% * 0.0523% (0.27 1.0 0.02 0.11) = 0.052% HA VAL 62 - HN GLY 30 12.500% * 0.0427% (0.22 1.0 0.02 0.02) = 0.043% Peak 916 (0.94, 9.03, 115.09 ppm): 11 chemical-shift based assignments, quality = 0.968, support = 3.44, residual support = 10.0: * HG12 ILE 29 - HN GLY 30 9.091% * 49.3234% (1.00 3.48 10.22) = 49.323% kept QG2 ILE 29 - HN GLY 30 9.091% * 48.9082% (0.98 3.52 10.22) = 48.908% kept QG2 VAL 62 - HN GLY 30 9.091% * 0.2825% (0.99 0.02 0.02) = 0.282% HG12 ILE 68 - HN GLY 30 9.091% * 0.2775% (0.98 0.02 0.02) = 0.278% HG3 LYS+ 63 - HN GLY 30 9.091% * 0.2613% (0.92 0.02 0.02) = 0.261% QG1 VAL 105 - HN GLY 30 9.091% * 0.2456% (0.86 0.02 0.02) = 0.246% QD1 LEU 17 - HN GLY 30 9.091% * 0.2365% (0.83 0.02 0.02) = 0.236% HG LEU 74 - HN GLY 30 9.091% * 0.1937% (0.68 0.02 0.02) = 0.194% QG2 VAL 99 - HN GLY 30 9.091% * 0.0966% (0.34 0.02 0.22) = 0.097% HD3 LYS+ 120 - HN GLY 30 9.091% * 0.0874% (0.31 0.02 0.02) = 0.087% QG2 VAL 73 - HN GLY 30 9.091% * 0.0874% (0.31 0.02 0.02) = 0.087% Peak 917 (4.71, 9.03, 115.09 ppm): 7 chemical-shift based assignments, quality = 0.906, support = 2.25, residual support = 3.51: O HA2 GLY 30 - HN GLY 30 14.286% * 88.4841% (0.94 10.0 2.19 3.69) = 88.484% kept * HA PRO 31 - HN GLY 30 14.286% * 9.7343% (0.72 1.0 2.87 2.07) = 9.734% kept HD3 PRO 52 - HN GLY 30 14.286% * 1.6866% (0.17 1.0 2.09 2.42) = 1.687% kept HA GLN 16 - HN GLY 30 14.286% * 0.0319% (0.34 1.0 0.02 0.02) = 0.032% HA THR 61 - HN GLY 30 14.286% * 0.0260% (0.28 1.0 0.02 0.02) = 0.026% HA ASN 119 - HN GLY 30 14.286% * 0.0208% (0.22 1.0 0.02 0.02) = 0.021% HA HIS+ 7 - HN GLY 30 14.286% * 0.0164% (0.17 1.0 0.02 0.02) = 0.016% Peak 919 (8.81, 9.03, 115.09 ppm): 5 chemical-shift based assignments, quality = 0.712, support = 0.665, residual support = 0.527: HN LYS+ 32 - HN GLY 30 20.000% * 93.3568% (0.72 0.71 0.56) = 93.357% kept HN ASN 57 - HN GLY 30 20.000% * 3.0185% (0.83 0.02 0.02) = 3.019% kept HN LYS+ 60 - HN GLY 30 20.000% * 1.7590% (0.48 0.02 0.02) = 1.759% kept HN SER 69 - HN GLY 30 20.000% * 1.2327% (0.34 0.02 0.02) = 1.233% kept HN THR 95 - HN GLY 30 20.000% * 0.6329% (0.17 0.02 0.02) = 0.633% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 921 (4.06, 8.23, 114.86 ppm): 6 chemical-shift based assignments, quality = 0.955, support = 4.86, residual support = 15.4: * O HB2 SER 49 - HN SER 49 16.667% * 93.0740% (0.99 10.0 5.03 16.10) = 93.074% kept HD3 PRO 52 - HN SER 49 16.667% * 6.7047% (0.55 1.0 2.56 5.77) = 6.705% kept HA LYS+ 44 - HN SER 49 16.667% * 0.0788% (0.84 1.0 0.02 0.02) = 0.079% HA LYS+ 63 - HN SER 49 16.667% * 0.0607% (0.64 1.0 0.02 0.02) = 0.061% HB3 SER 85 - HN SER 49 16.667% * 0.0494% (0.52 1.0 0.02 0.02) = 0.049% HB3 SER 77 - HN SER 49 16.667% * 0.0323% (0.34 1.0 0.02 0.02) = 0.032% 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 = 0.9, support = 5.06, residual support = 28.4: * HB ILE 48 - HN SER 49 25.000% * 72.7260% (1.00 6.28 37.62) = 72.726% kept HB3 GLU- 50 - HN SER 49 25.000% * 16.3868% (0.72 1.95 2.92) = 16.387% kept HD3 PRO 52 - HN SER 49 25.000% * 6.0674% (0.20 2.56 5.77) = 6.067% kept HB2 GLN 16 - HN SER 49 25.000% * 4.8198% (0.94 0.44 4.29) = 4.820% kept Peak 924 (4.22, 8.23, 114.86 ppm): 17 chemical-shift based assignments, quality = 0.862, support = 3.49, residual support = 15.7: * O HB3 SER 49 - HN SER 49 5.882% * 55.8210% (1.00 10.0 3.25 16.10) = 55.821% kept O HA SER 49 - HN SER 49 5.882% * 40.5343% (0.72 10.0 3.94 16.10) = 40.534% kept HD3 PRO 52 - HN SER 49 5.882% * 3.1731% (0.44 1.0 2.56 5.77) = 3.173% kept HA LYS+ 110 - HN SER 49 5.882% * 0.0557% (0.99 1.0 0.02 0.02) = 0.056% HA GLU- 12 - HN SER 49 5.882% * 0.0557% (0.99 1.0 0.02 0.02) = 0.056% HA ALA 42 - HN SER 49 5.882% * 0.0553% (0.99 1.0 0.02 0.02) = 0.055% HA ALA 11 - HN SER 49 5.882% * 0.0515% (0.92 1.0 0.02 0.02) = 0.052% HB3 HIS+ 14 - HN SER 49 5.882% * 0.0466% (0.83 1.0 0.02 0.02) = 0.047% HA GLU- 109 - HN SER 49 5.882% * 0.0427% (0.76 1.0 0.02 0.02) = 0.043% HA GLU- 54 - HN SER 49 5.882% * 0.0383% (0.68 1.0 0.02 0.02) = 0.038% HA HIS+ 8 - HN SER 49 5.882% * 0.0316% (0.56 1.0 0.02 0.02) = 0.032% HA ASP- 82 - HN SER 49 5.882% * 0.0272% (0.48 1.0 0.02 0.02) = 0.027% HA VAL 73 - HN SER 49 5.882% * 0.0189% (0.34 1.0 0.02 0.02) = 0.019% HA GLU- 64 - HN SER 49 5.882% * 0.0139% (0.25 1.0 0.02 0.02) = 0.014% HA PRO 59 - HN SER 49 5.882% * 0.0124% (0.22 1.0 0.02 0.02) = 0.012% HA LYS+ 108 - HN SER 49 5.882% * 0.0110% (0.20 1.0 0.02 0.02) = 0.011% HA LYS+ 44 - HN SER 49 5.882% * 0.0106% (0.19 1.0 0.02 0.02) = 0.011% Peak 925 (0.71, 8.23, 114.86 ppm): 15 chemical-shift based assignments, quality = 0.941, support = 6.32, residual support = 35.8: * QG2 ILE 48 - HN SER 49 6.667% * 95.0249% (0.99 6.60 37.62) = 95.025% kept HG LEU 74 - HN SER 49 6.667% * 3.0067% (0.14 1.47 0.02) = 3.007% kept QG2 ILE 101 - HN SER 49 6.667% * 0.2898% (0.99 0.02 0.02) = 0.290% HG2 PRO 59 - HN SER 49 6.667% * 0.2426% (0.83 0.02 0.02) = 0.243% HB2 LEU 9 - HN SER 49 6.667% * 0.2426% (0.83 0.02 0.02) = 0.243% HG LEU 67 - HN SER 49 6.667% * 0.2326% (0.80 0.02 0.02) = 0.233% QG2 VAL 40 - HN SER 49 6.667% * 0.1879% (0.64 0.02 0.02) = 0.188% HG2 LYS+ 120 - HN SER 49 6.667% * 0.1645% (0.56 0.02 0.02) = 0.164% QD1 ILE 68 - HN SER 49 6.667% * 0.1194% (0.41 0.02 0.02) = 0.119% QD2 LEU 9 - HN SER 49 6.667% * 0.1194% (0.41 0.02 0.02) = 0.119% QD1 ILE 19 - HN SER 49 6.667% * 0.0991% (0.34 0.02 0.02) = 0.099% QG2 VAL 94 - HN SER 49 6.667% * 0.0808% (0.28 0.02 0.02) = 0.081% HG12 ILE 19 - HN SER 49 6.667% * 0.0724% (0.25 0.02 0.02) = 0.072% QD1 LEU 9 - HN SER 49 6.667% * 0.0724% (0.25 0.02 0.02) = 0.072% HG3 LYS+ 66 - HN SER 49 6.667% * 0.0448% (0.15 0.02 0.02) = 0.045% Peak 926 (7.29, 8.23, 114.86 ppm): 5 chemical-shift based assignments, quality = 0.907, support = 4.47, residual support = 24.6: * HN ILE 48 - HN SER 49 20.000% * 61.6200% (0.99 5.43 37.62) = 61.620% kept HE21 GLN 16 - HN SER 49 20.000% * 31.5560% (0.90 3.06 4.29) = 31.556% kept HN VAL 47 - HN SER 49 20.000% * 6.7081% (0.25 2.35 0.56) = 6.708% kept HN ARG+ 84 - HN SER 49 20.000% * 0.0706% (0.31 0.02 0.02) = 0.071% QD PHE 34 - HN SER 49 20.000% * 0.0453% (0.20 0.02 0.02) = 0.045% Peak 927 (3.96, 8.23, 114.86 ppm): 8 chemical-shift based assignments, quality = 0.313, support = 4.61, residual support = 25.2: * O HA ILE 48 - HN SER 49 12.500% * 61.4587% (0.13 10.0 5.96 37.62) = 61.459% kept HD3 PRO 52 - HN SER 49 12.500% * 36.6957% (0.63 1.0 2.56 5.77) = 36.696% kept HA ALA 93 - HN SER 49 12.500% * 0.4501% (0.99 1.0 0.02 0.02) = 0.450% HA LYS+ 44 - HN SER 49 12.500% * 0.4469% (0.98 1.0 0.02 0.02) = 0.447% HB3 SER 77 - HN SER 49 12.500% * 0.4389% (0.96 1.0 0.02 0.02) = 0.439% HA1 GLY 114 - HN SER 49 12.500% * 0.2571% (0.56 1.0 0.02 0.02) = 0.257% HB THR 95 - HN SER 49 12.500% * 0.1263% (0.28 1.0 0.02 0.02) = 0.126% HA1 GLY 92 - HN SER 49 12.500% * 0.1263% (0.28 1.0 0.02 0.02) = 0.126% Peak 928 (0.37, 8.23, 114.86 ppm): 3 chemical-shift based assignments, quality = 0.765, support = 5.52, residual support = 37.6: * HG13 ILE 48 - HN SER 49 33.333% * 74.3493% (0.98 5.39 37.62) = 74.349% kept HG12 ILE 48 - HN SER 49 33.333% * 12.8992% (0.15 5.94 37.62) = 12.899% kept QD1 ILE 48 - HN SER 49 33.333% * 12.7515% (0.15 5.87 37.62) = 12.751% 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): 9 chemical-shift based assignments, quality = 0.983, support = 2.18, residual support = 1.96: * O HB3 SER 41 - HN SER 41 11.111% * 95.0716% (1.00 10.0 2.26 2.03) = 95.072% kept HD3 PRO 52 - HN SER 41 11.111% * 3.3173% (0.74 1.0 0.94 0.80) = 3.317% kept HD3 PRO 116 - HN SER 41 11.111% * 1.2390% (0.73 1.0 0.36 0.02) = 1.239% kept HA GLU- 45 - HN SER 41 11.111% * 0.0949% (1.00 1.0 0.02 0.02) = 0.095% HD3 PRO 112 - HN SER 41 11.111% * 0.0899% (0.94 1.0 0.02 0.02) = 0.090% HA ILE 48 - HN SER 41 11.111% * 0.0644% (0.68 1.0 0.02 0.02) = 0.064% HA2 GLY 92 - HN SER 41 11.111% * 0.0500% (0.53 1.0 0.02 0.02) = 0.050% HA LYS+ 44 - HN SER 41 11.111% * 0.0372% (0.39 1.0 0.02 0.02) = 0.037% HA VAL 13 - HN SER 41 11.111% * 0.0357% (0.37 1.0 0.02 0.02) = 0.036% Peak 931 (4.78, 8.16, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.409, support = 2.91, residual support = 11.9: * O HA VAL 40 - HN SER 41 12.500% * 77.8110% (0.28 10.0 3.59 15.29) = 77.811% kept HA ASP- 115 - HN SER 41 12.500% * 7.0315% (0.99 1.0 0.51 0.02) = 7.032% kept HA PRO 116 - HN SER 41 12.500% * 6.5489% (0.92 1.0 0.51 0.02) = 6.549% kept HA ASN 15 - HN SER 41 12.500% * 6.3284% (0.94 1.0 0.48 0.02) = 6.328% kept HD3 PRO 52 - HN SER 41 12.500% * 1.9448% (0.15 1.0 0.94 0.80) = 1.945% kept HA LYS+ 113 - HN SER 41 12.500% * 0.2032% (0.73 1.0 0.02 0.02) = 0.203% HA HIS+ 5 - HN SER 41 12.500% * 0.0698% (0.25 1.0 0.02 0.02) = 0.070% HA MET 118 - HN SER 41 12.500% * 0.0623% (0.22 1.0 0.02 0.02) = 0.062% Peak 932 (7.72, 8.16, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.804, support = 1.69, residual support = 3.6: * T HN ALA 42 - HN SER 41 25.000% * 81.4130% (0.90 10.00 1.92 4.35) = 81.413% kept T HE21 GLN 16 - HN SER 41 25.000% * 16.2019% (0.44 10.00 0.77 0.29) = 16.202% kept T HE22 GLN 16 - HN SER 41 25.000% * 2.3238% (0.14 10.00 0.35 0.29) = 2.324% kept HN VAL 13 - HN SER 41 25.000% * 0.0613% (0.65 1.00 0.02 0.02) = 0.061% Peak 933 (8.70, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 3.35, residual support = 15.3: * T HN VAL 40 - HN SER 41 100.000% *100.0000% (0.76 10.00 3.35 15.29) = 100.000% kept Peak 934 (4.23, 8.16, 114.88 ppm): 20 chemical-shift based assignments, quality = 0.618, support = 0.905, residual support = 2.31: HA ALA 42 - HN SER 41 5.000% * 49.1571% (0.76 1.31 4.35) = 49.157% kept HD3 PRO 52 - HN SER 41 5.000% * 20.1299% (0.43 0.94 0.80) = 20.130% kept HA HIS+ 4 - HN SER 41 5.000% * 10.5582% (0.49 0.44 0.02) = 10.558% kept HA HIS+ 8 - HN SER 41 5.000% * 10.1269% (0.98 0.21 0.02) = 10.127% kept HA GLU- 18 - HN SER 41 5.000% * 2.3373% (0.22 0.21 0.02) = 2.337% kept HA GLU- 54 - HN SER 41 5.000% * 0.9846% (1.00 0.02 0.02) = 0.985% HA SER 49 - HN SER 41 5.000% * 0.9824% (1.00 0.02 0.02) = 0.982% HA LYS+ 110 - HN SER 41 5.000% * 0.7150% (0.73 0.02 0.02) = 0.715% HA PRO 59 - HN SER 41 5.000% * 0.6763% (0.69 0.02 0.02) = 0.676% HB3 SER 49 - HN SER 41 5.000% * 0.6763% (0.69 0.02 0.02) = 0.676% HA GLU- 12 - HN SER 41 5.000% * 0.6369% (0.65 0.02 0.02) = 0.637% HA LYS+ 108 - HN SER 41 5.000% * 0.6369% (0.65 0.02 0.02) = 0.637% HA ALA 11 - HN SER 41 5.000% * 0.4414% (0.45 0.02 0.02) = 0.441% HA VAL 73 - HN SER 41 5.000% * 0.3994% (0.41 0.02 0.02) = 0.399% HA2 GLY 114 - HN SER 41 5.000% * 0.3695% (0.37 0.02 0.02) = 0.370% HB3 HIS+ 14 - HN SER 41 5.000% * 0.3359% (0.34 0.02 0.02) = 0.336% HA GLU- 56 - HN SER 41 5.000% * 0.2738% (0.28 0.02 0.02) = 0.274% HA GLU- 109 - HN SER 41 5.000% * 0.2738% (0.28 0.02 0.02) = 0.274% HA LYS+ 44 - HN SER 41 5.000% * 0.1552% (0.16 0.02 0.02) = 0.155% HA GLU- 75 - HN SER 41 5.000% * 0.1332% (0.14 0.02 0.02) = 0.133% Peak 935 (2.48, 8.16, 114.88 ppm): 5 chemical-shift based assignments, quality = 0.891, support = 2.59, residual support = 11.9: * HB VAL 40 - HN SER 41 20.000% * 76.7032% (0.94 3.15 15.29) = 76.703% kept HD3 PRO 52 - HN SER 41 20.000% * 16.8123% (0.69 0.94 0.80) = 16.812% kept HA1 GLY 58 - HN SER 41 20.000% * 5.7603% (0.86 0.26 0.02) = 5.760% kept HG3 PRO 35 - HN SER 41 20.000% * 0.4120% (0.80 0.02 0.02) = 0.412% HB3 LYS+ 81 - HN SER 41 20.000% * 0.3121% (0.61 0.02 0.02) = 0.312% Peak 936 (0.74, 8.16, 114.88 ppm): 10 chemical-shift based assignments, quality = 0.832, support = 2.28, residual support = 7.73: * QG2 VAL 40 - HN SER 41 10.000% * 47.0522% (0.73 3.49 15.29) = 47.052% kept QD2 LEU 9 - HN SER 41 10.000% * 23.7455% (0.92 1.38 1.14) = 23.745% kept QD1 LEU 9 - HN SER 41 10.000% * 23.6302% (1.00 1.27 1.14) = 23.630% kept HG2 LYS+ 120 - HN SER 41 10.000% * 4.5064% (0.80 0.30 0.02) = 4.506% kept HG3 LYS+ 66 - HN SER 41 10.000% * 0.3645% (0.98 0.02 0.02) = 0.364% QD1 ILE 68 - HN SER 41 10.000% * 0.3432% (0.92 0.02 0.02) = 0.343% HG3 LYS+ 44 - HN SER 41 10.000% * 0.1148% (0.31 0.02 0.02) = 0.115% QG2 ILE 48 - HN SER 41 10.000% * 0.1034% (0.28 0.02 0.02) = 0.103% QG2 ILE 101 - HN SER 41 10.000% * 0.0736% (0.20 0.02 0.02) = 0.074% HG LEU 74 - HN SER 41 10.000% * 0.0663% (0.18 0.02 0.02) = 0.066% Peak 937 (1.37, 8.16, 114.88 ppm): 11 chemical-shift based assignments, quality = 0.679, support = 0.612, residual support = 0.268: QG2 THR 39 - HN SER 41 9.091% * 37.2999% (0.65 1.01 0.69) = 37.300% kept HB3 LYS+ 20 - HN SER 41 9.091% * 27.6827% (0.87 0.56 0.02) = 27.683% kept HG3 LYS+ 20 - HN SER 41 9.091% * 9.0340% (0.57 0.28 0.02) = 9.034% kept HB2 LYS+ 20 - HN SER 41 9.091% * 9.0340% (0.57 0.28 0.02) = 9.034% kept HG13 ILE 19 - HN SER 41 9.091% * 8.4295% (0.83 0.18 0.02) = 8.429% kept HB2 LEU 17 - HN SER 41 9.091% * 4.9265% (0.31 0.28 0.02) = 4.927% kept QB ALA 91 - HN SER 41 9.091% * 1.1173% (0.98 0.02 0.02) = 1.117% kept HG3 ARG+ 22 - HN SER 41 9.091% * 0.9887% (0.87 0.02 0.02) = 0.989% HB2 LYS+ 120 - HN SER 41 9.091% * 0.6914% (0.61 0.02 0.02) = 0.691% HG LEU 74 - HN SER 41 9.091% * 0.5965% (0.52 0.02 0.02) = 0.596% QB ALA 11 - HN SER 41 9.091% * 0.1996% (0.17 0.02 0.02) = 0.200% Not enough total support, support cutoff is 0.70 Peak unassigned. 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): 14 chemical-shift based assignments, quality = 0.953, support = 1.79, residual support = 3.29: * O HA ASN 57 - HN ASN 57 7.143% * 91.0602% (0.98 10.0 1.88 3.42) = 91.060% kept HA TRP 51 - HN ASN 57 7.143% * 3.3578% (0.90 1.0 0.75 0.02) = 3.358% kept HD3 PRO 52 - HN ASN 57 7.143% * 2.8789% (0.33 1.0 1.75 6.07) = 2.879% kept HA VAL 73 - HN ASN 57 7.143% * 2.0835% (0.98 1.0 0.43 0.02) = 2.084% kept HA ALA 37 - HN ASN 57 7.143% * 0.0968% (0.98 1.0 0.02 0.02) = 0.097% HA LYS+ 60 - HN ASN 57 7.143% * 0.0951% (0.96 1.0 0.02 0.02) = 0.095% HA THR 38 - HN ASN 57 7.143% * 0.0895% (0.90 1.0 0.02 0.02) = 0.090% HB3 HIS+ 4 - HN ASN 57 7.143% * 0.0741% (0.75 1.0 0.02 0.02) = 0.074% HA2 GLY 26 - HN ASN 57 7.143% * 0.0627% (0.63 1.0 0.02 0.02) = 0.063% HA SER 88 - HN ASN 57 7.143% * 0.0588% (0.59 1.0 0.02 0.02) = 0.059% HA LYS+ 117 - HN ASN 57 7.143% * 0.0510% (0.52 1.0 0.02 0.02) = 0.051% HA MET 1 - HN ASN 57 7.143% * 0.0399% (0.40 1.0 0.02 0.02) = 0.040% HA1 GLY 26 - HN ASN 57 7.143% * 0.0299% (0.30 1.0 0.02 0.02) = 0.030% HA HIS+ 3 - HN ASN 57 7.143% * 0.0216% (0.22 1.0 0.02 0.02) = 0.022% Peak 941 (2.11, 8.82, 115.02 ppm): 14 chemical-shift based assignments, quality = 0.755, support = 1.47, residual support = 3.77: * HG3 GLU- 56 - HN ASN 57 7.143% * 47.0210% (0.99 1.64 2.93) = 47.021% kept HD3 PRO 52 - HN ASN 57 7.143% * 21.4331% (0.42 1.75 6.07) = 21.433% kept HB3 GLU- 75 - HN ASN 57 7.143% * 18.4314% (0.95 0.67 0.13) = 18.431% kept HA1 GLY 58 - HN ASN 57 7.143% * 10.7067% (0.20 1.85 9.93) = 10.707% kept HB3 LEU 43 - HN ASN 57 7.143% * 0.5701% (0.99 0.02 0.02) = 0.570% HB VAL 65 - HN ASN 57 7.143% * 0.3951% (0.68 0.02 0.02) = 0.395% HB VAL 87 - HN ASN 57 7.143% * 0.3721% (0.64 0.02 0.02) = 0.372% HB VAL 125 - HN ASN 57 7.143% * 0.1962% (0.34 0.02 0.02) = 0.196% HB2 LEU 43 - HN ASN 57 7.143% * 0.1775% (0.31 0.02 0.02) = 0.178% HB VAL 47 - HN ASN 57 7.143% * 0.1599% (0.28 0.02 0.02) = 0.160% HB2 ASP- 28 - HN ASN 57 7.143% * 0.1599% (0.28 0.02 0.02) = 0.160% HB2 LYS+ 110 - HN ASN 57 7.143% * 0.1599% (0.28 0.02 0.02) = 0.160% HD3 LYS+ 110 - HN ASN 57 7.143% * 0.1281% (0.22 0.02 0.02) = 0.128% HG3 GLN 102 - HN ASN 57 7.143% * 0.0888% (0.15 0.02 0.02) = 0.089% Peak 942 (2.88, 8.82, 115.02 ppm): 3 chemical-shift based assignments, quality = 0.83, support = 1.73, residual support = 7.52: HD3 PRO 52 - HN ASN 57 33.333% * 52.6354% (0.93 1.75 6.07) = 52.635% kept HA1 GLY 58 - HN ASN 57 33.333% * 43.5735% (0.73 1.85 9.93) = 43.574% kept HB2 HIS+ 98 - HN ASN 57 33.333% * 3.7911% (0.60 0.19 0.02) = 3.791% kept Peak 943 (8.23, 8.82, 115.02 ppm): 13 chemical-shift based assignments, quality = 0.885, support = 2.29, residual support = 9.85: * T HN GLY 58 - HN ASN 57 7.692% * 99.1982% (0.89 10.00 2.31 9.93) = 99.198% kept HN SER 49 - HN ASN 57 7.692% * 0.1084% (0.98 1.00 0.02 0.02) = 0.108% HN MET 118 - HN ASN 57 7.692% * 0.0924% (0.83 1.00 0.02 0.02) = 0.092% HN LYS+ 81 - HN ASN 57 7.692% * 0.0886% (0.80 1.00 0.02 0.02) = 0.089% HN LEU 67 - HN ASN 57 7.692% * 0.0886% (0.80 1.00 0.02 0.02) = 0.089% HN VAL 94 - HN ASN 57 7.692% * 0.0845% (0.76 1.00 0.02 0.02) = 0.085% HN VAL 105 - HN ASN 57 7.692% * 0.0803% (0.72 1.00 0.02 0.02) = 0.080% HN GLU- 12 - HN ASN 57 7.692% * 0.0760% (0.68 1.00 0.02 0.02) = 0.076% HN ALA 11 - HN ASN 57 7.692% * 0.0626% (0.56 1.00 0.02 0.02) = 0.063% HN GLU- 45 - HN ASN 57 7.692% * 0.0538% (0.48 1.00 0.02 0.02) = 0.054% HN THR 106 - HN ASN 57 7.692% * 0.0276% (0.25 1.00 0.02 0.02) = 0.028% HN ASP- 115 - HN ASN 57 7.692% * 0.0219% (0.20 1.00 0.02 0.02) = 0.022% HN LYS+ 117 - HN ASN 57 7.692% * 0.0171% (0.15 1.00 0.02 0.02) = 0.017% Peak 945 (1.96, 8.82, 115.02 ppm): 12 chemical-shift based assignments, quality = 0.569, support = 1.03, residual support = 2.17: HB3 LYS+ 55 - HN ASN 57 8.333% * 37.7130% (0.76 0.82 0.14) = 37.713% kept HD3 PRO 52 - HN ASN 57 8.333% * 34.3389% (0.33 1.75 6.07) = 34.339% kept HB2 GLU- 75 - HN ASN 57 8.333% * 20.4858% (0.56 0.60 0.13) = 20.486% kept HB VAL 13 - HN ASN 57 8.333% * 1.2019% (1.00 0.02 0.02) = 1.202% kept HG3 PRO 116 - HN ASN 57 8.333% * 1.1992% (0.99 0.02 0.02) = 1.199% kept HB VAL 122 - HN ASN 57 8.333% * 1.1913% (0.99 0.02 0.02) = 1.191% kept HB3 GLU- 109 - HN ASN 57 8.333% * 1.1781% (0.98 0.02 0.02) = 1.178% kept HG3 PRO 31 - HN ASN 57 8.333% * 1.0039% (0.83 0.02 0.02) = 1.004% kept HG3 PRO 104 - HN ASN 57 8.333% * 0.6805% (0.56 0.02 0.02) = 0.680% HG2 PRO 112 - HN ASN 57 8.333% * 0.4511% (0.37 0.02 0.02) = 0.451% HB2 PRO 116 - HN ASN 57 8.333% * 0.3710% (0.31 0.02 0.02) = 0.371% HB2 LYS+ 108 - HN ASN 57 8.333% * 0.1854% (0.15 0.02 0.02) = 0.185% Peak 946 (2.32, 8.82, 115.02 ppm): 8 chemical-shift based assignments, quality = 0.567, support = 1.66, residual support = 7.38: HA1 GLY 58 - HN ASN 57 12.500% * 46.3126% (0.55 1.85 9.93) = 46.313% kept HD3 PRO 52 - HN ASN 57 12.500% * 45.7614% (0.57 1.75 6.07) = 45.761% kept HB3 PRO 86 - HN ASN 57 12.500% * 4.0067% (0.94 0.09 0.02) = 4.007% kept HG3 GLU- 64 - HN ASN 57 12.500% * 2.4380% (0.60 0.09 0.02) = 2.438% kept HB2 TYR 83 - HN ASN 57 12.500% * 0.7297% (0.80 0.02 0.02) = 0.730% HB2 HIS+ 3 - HN ASN 57 12.500% * 0.3108% (0.34 0.02 0.02) = 0.311% HB2 PRO 86 - HN ASN 57 12.500% * 0.2812% (0.31 0.02 0.02) = 0.281% HG3 GLU- 50 - HN ASN 57 12.500% * 0.1596% (0.17 0.02 0.02) = 0.160% Peak 947 (7.29, 7.30, 114.60 ppm): 2 diagonal assignments: * HN ILE 48 - HN ILE 48 (0.96) kept HE21 GLN 16 - HE21 GLN 16 (0.34) kept Peak 948 (0.38, 7.30, 114.60 ppm): 9 chemical-shift based assignments, quality = 0.605, support = 4.47, residual support = 71.8: * HG13 ILE 48 - HN ILE 48 11.111% * 44.7213% (0.96 4.65 86.40) = 44.721% kept QD1 ILE 48 - HN ILE 48 11.111% * 16.6884% (0.34 4.91 86.40) = 16.688% kept HG12 ILE 48 - HN ILE 48 11.111% * 16.5235% (0.34 4.86 86.40) = 16.523% kept HG13 ILE 48 - HE21 GLN 16 11.111% * 13.4639% (0.37 3.64 20.19) = 13.464% kept HG12 ILE 48 - HE21 GLN 16 11.111% * 4.5654% (0.13 3.50 20.19) = 4.565% kept QD1 ILE 48 - HE21 GLN 16 11.111% * 3.9994% (0.13 3.06 20.19) = 3.999% kept HG13 ILE 48 - HZ2 TRP 51 11.111% * 0.0223% (0.11 0.02 0.02) = 0.022% QD1 ILE 48 - HZ2 TRP 51 11.111% * 0.0079% (0.04 0.02 0.02) = 0.008% HG12 ILE 48 - HZ2 TRP 51 11.111% * 0.0079% (0.04 0.02 0.02) = 0.008% Peak 949 (1.72, 7.30, 114.60 ppm): 12 chemical-shift based assignments, quality = 0.849, support = 5.13, residual support = 77.1: * O HB ILE 48 - HN ILE 48 8.333% * 77.8187% (1.00 10.0 5.39 86.40) = 77.819% kept HB ILE 48 - HE21 GLN 16 8.333% * 7.1584% (0.38 1.0 4.79 20.19) = 7.158% kept HB2 GLN 16 - HE21 GLN 16 8.333% * 6.7602% (0.35 1.0 4.89 35.12) = 6.760% kept HB3 GLU- 50 - HE21 GLN 16 8.333% * 2.4430% (0.29 1.0 2.13 1.55) = 2.443% kept HD3 PRO 52 - HE21 GLN 16 8.333% * 2.1737% (0.08 1.0 7.09 258.54) = 2.174% kept HD3 PRO 52 - HN ILE 48 8.333% * 1.9442% (0.20 1.0 2.43 18.33) = 1.944% kept HB3 GLU- 50 - HN ILE 48 8.333% * 1.2612% (0.76 1.0 0.42 0.02) = 1.261% kept HD3 PRO 52 - HZ2 TRP 51 8.333% * 0.3444% (0.02 1.0 3.73 45.43) = 0.344% HB2 GLN 16 - HN ILE 48 8.333% * 0.0720% (0.92 1.0 0.02 20.19) = 0.072% HB ILE 48 - HZ2 TRP 51 8.333% * 0.0090% (0.12 1.0 0.02 0.02) = 0.009% HB2 GLN 16 - HZ2 TRP 51 8.333% * 0.0083% (0.11 1.0 0.02 6.21) = 0.008% HB3 GLU- 50 - HZ2 TRP 51 8.333% * 0.0069% (0.09 1.0 0.02 10.54) = 0.007% Peak 950 (1.46, 7.30, 114.60 ppm): 21 chemical-shift based assignments, quality = 0.401, support = 1.41, residual support = 6.87: HB3 LEU 67 - HN ILE 48 4.762% * 38.3482% (0.73 1.45 6.05) = 38.348% kept HB3 LEU 67 - HE21 GLN 16 4.762% * 18.5930% (0.28 1.82 15.05) = 18.593% kept HG LEU 74 - HN ILE 48 4.762% * 11.7463% (0.29 1.10 3.79) = 11.746% kept HG LEU 74 - HE21 GLN 16 4.762% * 9.6587% (0.11 2.35 12.10) = 9.659% kept HB3 LYS+ 60 - HE21 GLN 16 4.762% * 4.9209% (0.17 0.78 0.12) = 4.921% kept HG3 LYS+ 55 - HE21 GLN 16 4.762% * 3.8496% (0.10 1.10 2.71) = 3.850% kept HG LEU 90 - HE21 GLN 16 4.762% * 3.7761% (0.20 0.51 0.02) = 3.776% kept HG LEU 74 - HZ2 TRP 51 4.762% * 2.3151% (0.03 1.87 0.78) = 2.315% kept QB ALA 70 - HN ILE 48 4.762% * 2.1883% (0.20 0.30 0.02) = 2.188% kept QB ALA 70 - HE21 GLN 16 4.762% * 1.6264% (0.08 0.59 0.99) = 1.626% kept HG LEU 90 - HZ2 TRP 51 4.762% * 0.9677% (0.06 0.44 0.02) = 0.968% HD3 LYS+ 113 - HE21 GLN 16 4.762% * 0.7969% (0.09 0.26 0.02) = 0.797% HG LEU 90 - HN ILE 48 4.762% * 0.3844% (0.53 0.02 0.02) = 0.384% HB3 LYS+ 60 - HN ILE 48 4.762% * 0.3276% (0.45 0.02 0.02) = 0.328% HG3 LYS+ 55 - HN ILE 48 4.762% * 0.1822% (0.25 0.02 0.02) = 0.182% HD3 LYS+ 113 - HN ILE 48 4.762% * 0.1627% (0.22 0.02 0.02) = 0.163% HB3 LEU 67 - HZ2 TRP 51 4.762% * 0.0614% (0.08 0.02 0.02) = 0.061% HB3 LYS+ 60 - HZ2 TRP 51 4.762% * 0.0379% (0.05 0.02 0.02) = 0.038% HG3 LYS+ 55 - HZ2 TRP 51 4.762% * 0.0211% (0.03 0.02 0.02) = 0.021% HD3 LYS+ 113 - HZ2 TRP 51 4.762% * 0.0188% (0.03 0.02 0.27) = 0.019% QB ALA 70 - HZ2 TRP 51 4.762% * 0.0167% (0.02 0.02 0.02) = 0.017% Peak 951 (8.23, 7.30, 114.60 ppm): 39 chemical-shift based assignments, quality = 0.683, support = 3.47, residual support = 20.3: * HN SER 49 - HN ILE 48 2.564% * 47.8028% (0.94 5.43 37.62) = 47.803% kept HN SER 49 - HE21 GLN 16 2.564% * 10.3380% (0.36 3.06 4.29) = 10.338% kept HN LEU 67 - HN ILE 48 2.564% * 10.1116% (0.73 1.50 6.05) = 10.112% kept HN LYS+ 81 - HE21 GLN 16 2.564% * 5.2349% (0.28 2.02 1.17) = 5.235% kept HN LEU 67 - HE21 GLN 16 2.564% * 5.0422% (0.28 1.94 15.05) = 5.042% kept HN LYS+ 81 - HN ILE 48 2.564% * 4.6272% (0.73 0.69 0.02) = 4.627% kept HN GLU- 45 - HE21 GLN 16 2.564% * 4.5691% (0.22 2.26 9.09) = 4.569% kept HN GLY 58 - HN ILE 48 2.564% * 3.8576% (0.83 0.50 0.02) = 3.858% kept HN GLY 58 - HE21 GLN 16 2.564% * 2.7960% (0.32 0.94 1.21) = 2.796% kept HN MET 118 - HE21 GLN 16 2.564% * 2.3845% (0.29 0.87 0.71) = 2.385% kept HN LYS+ 117 - HE21 GLN 16 2.564% * 0.8496% (0.08 1.20 0.10) = 0.850% HN THR 106 - HN ILE 48 2.564% * 0.7869% (0.20 0.43 0.02) = 0.787% HN ALA 11 - HE21 GLN 16 2.564% * 0.2282% (0.25 0.10 0.02) = 0.228% HN GLU- 12 - HE21 GLN 16 2.564% * 0.2066% (0.23 0.10 0.02) = 0.207% HN VAL 94 - HN ILE 48 2.564% * 0.1554% (0.83 0.02 0.02) = 0.155% HN VAL 105 - HN ILE 48 2.564% * 0.1490% (0.80 0.02 0.02) = 0.149% HN MET 118 - HN ILE 48 2.564% * 0.1422% (0.76 0.02 0.02) = 0.142% HN ALA 11 - HN ILE 48 2.564% * 0.1203% (0.65 0.02 0.02) = 0.120% HN GLU- 12 - HN ILE 48 2.564% * 0.1128% (0.61 0.02 0.02) = 0.113% HN GLU- 45 - HN ILE 48 2.564% * 0.1053% (0.57 0.02 0.02) = 0.105% HN VAL 94 - HE21 GLN 16 2.564% * 0.0597% (0.32 0.02 0.02) = 0.060% HN VAL 105 - HE21 GLN 16 2.564% * 0.0572% (0.31 0.02 0.02) = 0.057% HN LYS+ 117 - HN ILE 48 2.564% * 0.0368% (0.20 0.02 0.02) = 0.037% HN ASP- 115 - HN ILE 48 2.564% * 0.0287% (0.15 0.02 0.02) = 0.029% HN SER 49 - HZ2 TRP 51 2.564% * 0.0204% (0.11 0.02 0.02) = 0.020% HN GLY 58 - HZ2 TRP 51 2.564% * 0.0180% (0.10 0.02 3.15) = 0.018% HN VAL 94 - HZ2 TRP 51 2.564% * 0.0180% (0.10 0.02 0.13) = 0.018% HN VAL 105 - HZ2 TRP 51 2.564% * 0.0172% (0.09 0.02 0.11) = 0.017% HN MET 118 - HZ2 TRP 51 2.564% * 0.0165% (0.09 0.02 0.02) = 0.016% HN LYS+ 81 - HZ2 TRP 51 2.564% * 0.0156% (0.08 0.02 0.02) = 0.016% HN LEU 67 - HZ2 TRP 51 2.564% * 0.0156% (0.08 0.02 0.02) = 0.016% HN THR 106 - HE21 GLN 16 2.564% * 0.0141% (0.08 0.02 0.02) = 0.014% HN ALA 11 - HZ2 TRP 51 2.564% * 0.0139% (0.07 0.02 0.02) = 0.014% HN GLU- 12 - HZ2 TRP 51 2.564% * 0.0131% (0.07 0.02 0.02) = 0.013% HN GLU- 45 - HZ2 TRP 51 2.564% * 0.0122% (0.07 0.02 0.02) = 0.012% HN ASP- 115 - HE21 GLN 16 2.564% * 0.0110% (0.06 0.02 0.02) = 0.011% HN THR 106 - HZ2 TRP 51 2.564% * 0.0043% (0.02 0.02 0.02) = 0.004% HN LYS+ 117 - HZ2 TRP 51 2.564% * 0.0043% (0.02 0.02 0.02) = 0.004% HN ASP- 115 - HZ2 TRP 51 2.564% * 0.0033% (0.02 0.02 0.02) = 0.003% Peak 952 (0.71, 7.30, 114.60 ppm): 45 chemical-shift based assignments, quality = 0.678, support = 4.09, residual support = 53.1: * QG2 ILE 48 - HN ILE 48 2.222% * 55.6230% (0.98 5.38 86.40) = 55.623% kept QG2 ILE 48 - HE21 GLN 16 2.222% * 16.8178% (0.38 4.24 20.19) = 16.818% kept HG LEU 67 - HE21 GLN 16 2.222% * 7.1410% (0.23 2.91 15.05) = 7.141% kept HG LEU 67 - HN ILE 48 2.222% * 5.1157% (0.61 0.80 6.05) = 5.116% kept HG2 PRO 59 - HE21 GLN 16 2.222% * 3.1818% (0.25 1.21 0.75) = 3.182% kept QG2 VAL 40 - HE21 GLN 16 2.222% * 2.6344% (0.32 0.78 0.35) = 2.634% kept HG LEU 74 - HN ILE 48 2.222% * 1.7044% (0.15 1.10 3.79) = 1.704% kept HG LEU 74 - HE21 GLN 16 2.222% * 1.4015% (0.06 2.35 12.10) = 1.402% kept QD1 ILE 19 - HE21 GLN 16 2.222% * 1.1761% (0.08 1.47 1.44) = 1.176% kept QD2 LEU 9 - HE21 GLN 16 2.222% * 1.0112% (0.23 0.41 0.02) = 1.011% kept QG2 ILE 101 - HE21 GLN 16 2.222% * 0.8999% (0.35 0.24 0.46) = 0.900% QD1 LEU 9 - HE21 GLN 16 2.222% * 0.6854% (0.16 0.41 0.02) = 0.685% HG12 ILE 19 - HE21 GLN 16 2.222% * 0.3835% (0.05 0.70 1.44) = 0.383% HG LEU 74 - HZ2 TRP 51 2.222% * 0.3359% (0.02 1.87 0.78) = 0.336% HB2 LEU 9 - HE21 GLN 16 2.222% * 0.2045% (0.25 0.08 0.02) = 0.204% QG2 ILE 101 - HN ILE 48 2.222% * 0.1947% (0.92 0.02 0.02) = 0.195% QG2 VAL 40 - HN ILE 48 2.222% * 0.1762% (0.83 0.02 0.02) = 0.176% HG2 LYS+ 120 - HN ILE 48 2.222% * 0.1612% (0.76 0.02 0.02) = 0.161% HG2 PRO 59 - HN ILE 48 2.222% * 0.1365% (0.65 0.02 0.02) = 0.136% HB2 LEU 9 - HN ILE 48 2.222% * 0.1365% (0.65 0.02 0.02) = 0.136% QD1 ILE 68 - HN ILE 48 2.222% * 0.1279% (0.61 0.02 0.02) = 0.128% QD2 LEU 9 - HN ILE 48 2.222% * 0.1279% (0.61 0.02 0.02) = 0.128% QD1 LEU 9 - HN ILE 48 2.222% * 0.0867% (0.41 0.02 0.02) = 0.087% HG2 LYS+ 120 - HE21 GLN 16 2.222% * 0.0619% (0.29 0.02 0.15) = 0.062% HG3 LYS+ 66 - HN ILE 48 2.222% * 0.0587% (0.28 0.02 0.02) = 0.059% QG2 VAL 94 - HE21 GLN 16 2.222% * 0.0510% (0.06 0.08 0.02) = 0.051% QD1 ILE 68 - HE21 GLN 16 2.222% * 0.0491% (0.23 0.02 6.94) = 0.049% QD1 ILE 19 - HN ILE 48 2.222% * 0.0417% (0.20 0.02 0.02) = 0.042% QG2 VAL 94 - HN ILE 48 2.222% * 0.0325% (0.15 0.02 0.02) = 0.033% HG12 ILE 19 - HN ILE 48 2.222% * 0.0285% (0.14 0.02 0.02) = 0.029% QG2 ILE 48 - HZ2 TRP 51 2.222% * 0.0239% (0.11 0.02 0.02) = 0.024% QG2 ILE 101 - HZ2 TRP 51 2.222% * 0.0225% (0.11 0.02 0.41) = 0.023% HG3 LYS+ 66 - HE21 GLN 16 2.222% * 0.0225% (0.11 0.02 0.02) = 0.023% QG2 VAL 40 - HZ2 TRP 51 2.222% * 0.0204% (0.10 0.02 0.02) = 0.020% HG2 LYS+ 120 - HZ2 TRP 51 2.222% * 0.0187% (0.09 0.02 0.02) = 0.019% HB2 LEU 9 - HZ2 TRP 51 2.222% * 0.0158% (0.07 0.02 0.02) = 0.016% HG2 PRO 59 - HZ2 TRP 51 2.222% * 0.0158% (0.07 0.02 0.02) = 0.016% QD1 ILE 68 - HZ2 TRP 51 2.222% * 0.0148% (0.07 0.02 0.02) = 0.015% HG LEU 67 - HZ2 TRP 51 2.222% * 0.0148% (0.07 0.02 0.02) = 0.015% QD2 LEU 9 - HZ2 TRP 51 2.222% * 0.0148% (0.07 0.02 0.02) = 0.015% QD1 LEU 9 - HZ2 TRP 51 2.222% * 0.0100% (0.05 0.02 0.02) = 0.010% HG3 LYS+ 66 - HZ2 TRP 51 2.222% * 0.0068% (0.03 0.02 0.02) = 0.007% QD1 ILE 19 - HZ2 TRP 51 2.222% * 0.0048% (0.02 0.02 0.02) = 0.005% QG2 VAL 94 - HZ2 TRP 51 2.222% * 0.0038% (0.02 0.02 0.13) = 0.004% HG12 ILE 19 - HZ2 TRP 51 2.222% * 0.0033% (0.02 0.02 0.02) = 0.003% Peak 953 (3.41, 7.30, 114.60 ppm): 21 chemical-shift based assignments, quality = 0.394, support = 4.3, residual support = 98.5: * O HA ILE 48 - HN ILE 48 4.762% * 27.1402% (0.14 10.0 4.96 86.40) = 27.140% kept HD3 PRO 52 - HE21 GLN 16 4.762% * 26.1689% (0.37 1.0 7.09 258.54) = 26.169% kept HD3 PRO 52 - HN ILE 48 4.762% * 23.4057% (0.96 1.0 2.43 18.33) = 23.406% kept HB3 TRP 51 - HE21 GLN 16 4.762% * 5.3876% (0.22 1.0 2.47 6.21) = 5.388% kept HD3 PRO 52 - HZ2 TRP 51 4.762% * 4.1459% (0.11 1.0 3.73 45.43) = 4.146% kept HB THR 79 - HE21 GLN 16 4.762% * 3.1085% (0.19 1.0 1.66 1.55) = 3.108% kept HA THR 39 - HE21 GLN 16 4.762% * 2.8893% (0.28 1.0 1.03 3.08) = 2.889% kept HA ILE 48 - HE21 GLN 16 4.762% * 2.2997% (0.05 1.0 4.41 20.19) = 2.300% kept HA VAL 62 - HN ILE 48 4.762% * 2.2455% (0.20 1.0 1.13 5.78) = 2.246% kept HA VAL 62 - HE21 GLN 16 4.762% * 1.6747% (0.08 1.0 2.20 6.77) = 1.675% kept HB3 TRP 51 - HZ2 TRP 51 4.762% * 0.9831% (0.07 1.0 1.50 41.48) = 0.983% HA THR 39 - HN ILE 48 4.762% * 0.1456% (0.73 1.0 0.02 0.02) = 0.146% HB3 TRP 51 - HN ILE 48 4.762% * 0.1135% (0.57 1.0 0.02 0.02) = 0.114% HB2 SER 69 - HN ILE 48 4.762% * 0.1055% (0.53 1.0 0.02 0.22) = 0.106% HB THR 79 - HN ILE 48 4.762% * 0.0976% (0.49 1.0 0.02 0.02) = 0.098% HB2 SER 69 - HE21 GLN 16 4.762% * 0.0405% (0.20 1.0 0.02 5.60) = 0.041% HA THR 39 - HZ2 TRP 51 4.762% * 0.0169% (0.08 1.0 0.02 0.02) = 0.017% HB2 SER 69 - HZ2 TRP 51 4.762% * 0.0122% (0.06 1.0 0.02 0.02) = 0.012% HB THR 79 - HZ2 TRP 51 4.762% * 0.0113% (0.06 1.0 0.02 0.02) = 0.011% HA VAL 62 - HZ2 TRP 51 4.762% * 0.0046% (0.02 1.0 0.02 0.02) = 0.005% HA ILE 48 - HZ2 TRP 51 4.762% * 0.0031% (0.02 1.0 0.02 0.02) = 0.003% Peak 954 (2.13, 7.30, 114.60 ppm): 30 chemical-shift based assignments, quality = 0.608, support = 3.4, residual support = 43.4: * HB VAL 47 - HN ILE 48 3.333% * 43.6609% (0.99 3.77 7.14) = 43.661% kept HD3 PRO 52 - HE21 GLN 16 3.333% * 14.0446% (0.17 7.09 258.54) = 14.045% kept HD3 PRO 52 - HN ILE 48 3.333% * 12.5616% (0.44 2.43 18.33) = 12.562% kept HB VAL 47 - HE21 GLN 16 3.333% * 9.5261% (0.38 2.14 6.91) = 9.526% kept HB3 LYS+ 78 - HE21 GLN 16 3.333% * 5.0977% (0.26 1.66 0.37) = 5.098% kept HB3 GLU- 75 - HE21 GLN 16 3.333% * 3.0557% (0.30 0.86 0.02) = 3.056% kept HB2 ASP- 28 - HN ILE 48 3.333% * 2.6336% (0.99 0.23 0.02) = 2.634% kept HB2 ASP- 28 - HE21 GLN 16 3.333% * 2.4063% (0.38 0.54 0.02) = 2.406% kept HD3 PRO 52 - HZ2 TRP 51 3.333% * 2.2251% (0.05 3.73 45.43) = 2.225% kept HA1 GLY 58 - HE21 GLN 16 3.333% * 1.8086% (0.09 1.76 1.21) = 1.809% kept HB3 GLU- 75 - HN ILE 48 3.333% * 0.8957% (0.79 0.10 0.02) = 0.896% HB3 LEU 43 - HE21 GLN 16 3.333% * 0.6929% (0.11 0.56 2.65) = 0.693% HG3 GLN 102 - HE21 GLN 16 3.333% * 0.6162% (0.34 0.15 0.11) = 0.616% HG3 GLN 102 - HN ILE 48 3.333% * 0.2094% (0.90 0.02 0.02) = 0.209% HB3 LYS+ 78 - HN ILE 48 3.333% * 0.1604% (0.69 0.02 0.02) = 0.160% HG3 GLU- 56 - HN ILE 48 3.333% * 0.0721% (0.31 0.02 0.02) = 0.072% HB3 LEU 43 - HN ILE 48 3.333% * 0.0649% (0.28 0.02 0.02) = 0.065% HA1 GLY 58 - HN ILE 48 3.333% * 0.0534% (0.23 0.02 0.02) = 0.053% HG2 PRO 104 - HN ILE 48 3.333% * 0.0316% (0.14 0.02 0.02) = 0.032% HG3 GLU- 56 - HE21 GLN 16 3.333% * 0.0277% (0.12 0.02 0.53) = 0.028% HB VAL 47 - HZ2 TRP 51 3.333% * 0.0268% (0.11 0.02 0.13) = 0.027% HB2 ASP- 28 - HZ2 TRP 51 3.333% * 0.0268% (0.11 0.02 0.02) = 0.027% HG3 GLN 102 - HZ2 TRP 51 3.333% * 0.0242% (0.10 0.02 0.02) = 0.024% HB3 GLU- 75 - HZ2 TRP 51 3.333% * 0.0215% (0.09 0.02 0.02) = 0.021% HB3 LYS+ 78 - HZ2 TRP 51 3.333% * 0.0186% (0.08 0.02 0.13) = 0.019% HG2 PRO 104 - HE21 GLN 16 3.333% * 0.0121% (0.05 0.02 0.02) = 0.012% HG3 GLU- 56 - HZ2 TRP 51 3.333% * 0.0083% (0.04 0.02 0.02) = 0.008% HB3 LEU 43 - HZ2 TRP 51 3.333% * 0.0075% (0.03 0.02 0.02) = 0.008% HA1 GLY 58 - HZ2 TRP 51 3.333% * 0.0062% (0.03 0.02 3.15) = 0.006% HG2 PRO 104 - HZ2 TRP 51 3.333% * 0.0037% (0.02 0.02 0.02) = 0.004% Peak 955 (3.84, 7.30, 114.60 ppm): 30 chemical-shift based assignments, quality = 0.472, support = 4.7, residual support = 91.6: O HA ILE 48 - HN ILE 48 3.333% * 64.9550% (0.52 10.0 4.96 86.40) = 64.955% kept HD3 PRO 52 - HE21 GLN 16 3.333% * 12.1141% (0.27 1.0 7.09 258.54) = 12.114% kept HD3 PRO 52 - HN ILE 48 3.333% * 10.8350% (0.72 1.0 2.43 18.33) = 10.835% kept HA ILE 48 - HE21 GLN 16 3.333% * 5.5039% (0.20 1.0 4.41 20.19) = 5.504% kept HA LYS+ 44 - HE21 GLN 16 3.333% * 2.1756% (0.21 1.0 1.67 6.79) = 2.176% kept HD3 PRO 52 - HZ2 TRP 51 3.333% * 1.9192% (0.08 1.0 3.73 45.43) = 1.919% kept HD3 PRO 86 - HE21 GLN 16 3.333% * 1.3687% (0.35 1.0 0.62 0.02) = 1.369% kept HA VAL 13 - HE21 GLN 16 3.333% * 0.4652% (0.25 1.0 0.30 0.02) = 0.465% HD3 PRO 86 - HN ILE 48 3.333% * 0.1147% (0.92 1.0 0.02 0.02) = 0.115% HA VAL 13 - HN ILE 48 3.333% * 0.0804% (0.65 1.0 0.02 0.02) = 0.080% HA LYS+ 44 - HN ILE 48 3.333% * 0.0680% (0.55 1.0 0.02 0.02) = 0.068% HB3 SER 88 - HN ILE 48 3.333% * 0.0654% (0.53 1.0 0.02 0.02) = 0.065% HA2 GLY 92 - HN ILE 48 3.333% * 0.0605% (0.49 1.0 0.02 0.02) = 0.060% HA VAL 87 - HN ILE 48 3.333% * 0.0557% (0.45 1.0 0.02 0.02) = 0.056% HD3 PRO 116 - HN ILE 48 3.333% * 0.0383% (0.31 1.0 0.02 0.02) = 0.038% HB3 SER 88 - HE21 GLN 16 3.333% * 0.0251% (0.20 1.0 0.02 0.12) = 0.025% HA2 GLY 92 - HE21 GLN 16 3.333% * 0.0232% (0.19 1.0 0.02 0.02) = 0.023% HB2 SER 85 - HN ILE 48 3.333% * 0.0218% (0.17 1.0 0.02 0.02) = 0.022% HA VAL 87 - HE21 GLN 16 3.333% * 0.0214% (0.17 1.0 0.02 0.02) = 0.021% HD3 PRO 116 - HE21 GLN 16 3.333% * 0.0147% (0.12 1.0 0.02 0.02) = 0.015% HD3 PRO 86 - HZ2 TRP 51 3.333% * 0.0133% (0.11 1.0 0.02 0.02) = 0.013% HA VAL 13 - HZ2 TRP 51 3.333% * 0.0093% (0.07 1.0 0.02 2.00) = 0.009% HB2 SER 85 - HE21 GLN 16 3.333% * 0.0084% (0.07 1.0 0.02 0.02) = 0.008% HA LYS+ 44 - HZ2 TRP 51 3.333% * 0.0079% (0.06 1.0 0.02 0.02) = 0.008% HB3 SER 88 - HZ2 TRP 51 3.333% * 0.0076% (0.06 1.0 0.02 0.02) = 0.008% HA ILE 48 - HZ2 TRP 51 3.333% * 0.0075% (0.06 1.0 0.02 0.02) = 0.008% HA2 GLY 92 - HZ2 TRP 51 3.333% * 0.0070% (0.06 1.0 0.02 0.02) = 0.007% HA VAL 87 - HZ2 TRP 51 3.333% * 0.0064% (0.05 1.0 0.02 0.02) = 0.006% HD3 PRO 116 - HZ2 TRP 51 3.333% * 0.0044% (0.04 1.0 0.02 0.02) = 0.004% HB2 SER 85 - HZ2 TRP 51 3.333% * 0.0025% (0.02 1.0 0.02 0.02) = 0.003% Peak 956 (0.87, 7.30, 114.60 ppm): 48 chemical-shift based assignments, quality = 0.5, support = 2.7, residual support = 6.4: * QG2 VAL 47 - HN ILE 48 2.083% * 38.2757% (0.90 3.42 7.14) = 38.276% kept QG2 VAL 47 - HE21 GLN 16 2.083% * 12.1881% (0.34 2.84 6.91) = 12.188% kept QG1 VAL 47 - HN ILE 48 2.083% * 9.8967% (0.20 4.01 7.14) = 9.897% kept QG1 VAL 80 - HE21 GLN 16 2.083% * 7.8135% (0.22 2.88 8.35) = 7.814% kept HG LEU 74 - HN ILE 48 2.083% * 6.6634% (0.49 1.10 3.79) = 6.663% kept HG LEU 74 - HE21 GLN 16 2.083% * 5.4791% (0.19 2.35 12.10) = 5.479% kept QG1 VAL 47 - HE21 GLN 16 2.083% * 2.6116% (0.08 2.75 6.91) = 2.612% kept QD1 LEU 67 - HE21 GLN 16 2.083% * 2.2809% (0.06 3.08 15.05) = 2.281% kept QD1 LEU 90 - HE21 GLN 16 2.083% * 2.0212% (0.31 0.53 0.02) = 2.021% kept QD1 ILE 100 - HE21 GLN 16 2.083% * 1.9686% (0.33 0.48 0.38) = 1.969% kept QG1 VAL 40 - HE21 GLN 16 2.083% * 1.6455% (0.35 0.37 0.35) = 1.646% kept QG1 VAL 122 - HE21 GLN 16 2.083% * 1.6069% (0.28 0.46 0.02) = 1.607% kept HG3 LYS+ 117 - HE21 GLN 16 2.083% * 1.3850% (0.11 1.04 0.10) = 1.385% kept HG LEU 74 - HZ2 TRP 51 2.083% * 1.3133% (0.06 1.87 0.78) = 1.313% kept QG2 VAL 122 - HE21 GLN 16 2.083% * 1.1460% (0.38 0.24 0.02) = 1.146% kept QG2 ILE 100 - HE21 GLN 16 2.083% * 1.0805% (0.32 0.27 0.38) = 1.080% kept QG2 VAL 105 - HE21 GLN 16 2.083% * 0.2637% (0.09 0.25 0.02) = 0.264% QG2 VAL 122 - HN ILE 48 2.083% * 0.2490% (1.00 0.02 0.02) = 0.249% QG1 VAL 40 - HN ILE 48 2.083% * 0.2304% (0.92 0.02 0.02) = 0.230% QG2 VAL 125 - HN ILE 48 2.083% * 0.2238% (0.90 0.02 0.02) = 0.224% QD1 ILE 100 - HN ILE 48 2.083% * 0.2158% (0.86 0.02 0.02) = 0.216% QG2 ILE 100 - HN ILE 48 2.083% * 0.2085% (0.83 0.02 0.02) = 0.208% QD1 LEU 90 - HN ILE 48 2.083% * 0.1999% (0.80 0.02 0.02) = 0.200% QG1 VAL 122 - HN ILE 48 2.083% * 0.1812% (0.73 0.02 0.02) = 0.181% QG1 VAL 80 - HN ILE 48 2.083% * 0.1413% (0.57 0.02 0.02) = 0.141% HB ILE 101 - HN ILE 48 2.083% * 0.1026% (0.41 0.02 0.02) = 0.103% QG2 VAL 125 - HE21 GLN 16 2.083% * 0.0860% (0.34 0.02 0.02) = 0.086% HG3 LYS+ 117 - HN ILE 48 2.083% * 0.0694% (0.28 0.02 0.02) = 0.069% QG2 VAL 105 - HN ILE 48 2.083% * 0.0556% (0.22 0.02 0.02) = 0.056% HG2 LYS+ 117 - HN ILE 48 2.083% * 0.0437% (0.17 0.02 0.02) = 0.044% HB ILE 101 - HE21 GLN 16 2.083% * 0.0394% (0.16 0.02 0.46) = 0.039% QD1 LEU 67 - HN ILE 48 2.083% * 0.0385% (0.15 0.02 6.05) = 0.039% QG2 VAL 122 - HZ2 TRP 51 2.083% * 0.0288% (0.12 0.02 0.02) = 0.029% QG1 VAL 40 - HZ2 TRP 51 2.083% * 0.0267% (0.11 0.02 0.02) = 0.027% QG2 VAL 47 - HZ2 TRP 51 2.083% * 0.0259% (0.10 0.02 0.13) = 0.026% QG2 VAL 125 - HZ2 TRP 51 2.083% * 0.0259% (0.10 0.02 0.02) = 0.026% QD1 ILE 100 - HZ2 TRP 51 2.083% * 0.0250% (0.10 0.02 0.26) = 0.025% QG2 ILE 100 - HZ2 TRP 51 2.083% * 0.0241% (0.10 0.02 0.26) = 0.024% QD1 LEU 90 - HZ2 TRP 51 2.083% * 0.0231% (0.09 0.02 0.02) = 0.023% QG1 VAL 122 - HZ2 TRP 51 2.083% * 0.0210% (0.08 0.02 0.02) = 0.021% HG2 LYS+ 117 - HE21 GLN 16 2.083% * 0.0168% (0.07 0.02 0.10) = 0.017% QG1 VAL 80 - HZ2 TRP 51 2.083% * 0.0164% (0.07 0.02 0.02) = 0.016% HB ILE 101 - HZ2 TRP 51 2.083% * 0.0119% (0.05 0.02 0.41) = 0.012% HG3 LYS+ 117 - HZ2 TRP 51 2.083% * 0.0080% (0.03 0.02 0.02) = 0.008% QG2 VAL 105 - HZ2 TRP 51 2.083% * 0.0064% (0.03 0.02 0.11) = 0.006% QG1 VAL 47 - HZ2 TRP 51 2.083% * 0.0057% (0.02 0.02 0.13) = 0.006% HG2 LYS+ 117 - HZ2 TRP 51 2.083% * 0.0051% (0.02 0.02 0.02) = 0.005% QD1 LEU 67 - HZ2 TRP 51 2.083% * 0.0045% (0.02 0.02 0.02) = 0.004% Peak 957 (8.11, 8.11, 114.03 ppm): 2 diagonal assignments: HN GLY 2 - HN GLY 2 (1.00) kept HE22 GLN 16 - HE22 GLN 16 (0.03) kept Reference assignment not found: HN HIS+ 3 - HN GLY 2 Peak 958 (4.36, 8.11, 114.03 ppm): 30 chemical-shift based assignments, quality = 0.924, support = 0.973, residual support = 4.5: * O HA MET 1 - HN GLY 2 3.333% * 90.3912% (1.00 10.0 1.00 1.28) = 90.391% kept HA HIS+ 3 - HN GLY 2 3.333% * 1.9790% (0.92 1.0 0.24 0.02) = 1.979% kept HD3 PRO 52 - HE22 GLN 16 3.333% * 1.2860% (0.04 1.0 3.97 258.54) = 1.286% kept HA VAL 73 - HE22 GLN 16 3.333% * 1.1103% (0.10 1.0 1.21 1.72) = 1.110% kept HA THR 38 - HE22 GLN 16 3.333% * 0.7882% (0.07 1.0 1.32 1.97) = 0.788% HB THR 61 - HE22 GLN 16 3.333% * 0.6956% (0.05 1.0 1.44 0.56) = 0.696% HA LYS+ 117 - HE22 GLN 16 3.333% * 0.4674% (0.10 1.0 0.52 0.10) = 0.467% HA1 GLY 26 - HE22 GLN 16 3.333% * 0.4549% (0.10 1.0 0.50 1.01) = 0.455% HA2 GLY 26 - HE22 GLN 16 3.333% * 0.4205% (0.09 1.0 0.50 1.01) = 0.420% HA LYS+ 60 - HE22 GLN 16 3.333% * 0.3331% (0.05 1.0 0.69 0.12) = 0.333% HA TRP 51 - HE22 GLN 16 3.333% * 0.2796% (0.02 1.0 1.36 6.21) = 0.280% HA VAL 73 - HN GLY 2 3.333% * 0.1799% (1.00 1.0 0.02 0.02) = 0.180% HA LYS+ 117 - HN GLY 2 3.333% * 0.1772% (0.98 1.0 0.02 0.02) = 0.177% HA1 GLY 26 - HN GLY 2 3.333% * 0.1772% (0.98 1.0 0.02 0.02) = 0.177% HA2 GLY 26 - HN GLY 2 3.333% * 0.1669% (0.92 1.0 0.02 0.02) = 0.167% HB3 HIS+ 4 - HN GLY 2 3.333% * 0.1510% (0.84 1.0 0.02 0.02) = 0.151% HA ASN 57 - HE22 GLN 16 3.333% * 0.1429% (0.04 1.0 0.38 0.02) = 0.143% HA THR 38 - HN GLY 2 3.333% * 0.1169% (0.65 1.0 0.02 0.02) = 0.117% HA LYS+ 60 - HN GLY 2 3.333% * 0.0951% (0.53 1.0 0.02 0.02) = 0.095% HB THR 61 - HN GLY 2 3.333% * 0.0951% (0.53 1.0 0.02 0.02) = 0.095% HA ALA 37 - HE22 GLN 16 3.333% * 0.0926% (0.05 1.0 0.22 0.02) = 0.093% HA ALA 37 - HN GLY 2 3.333% * 0.0811% (0.45 1.0 0.02 0.02) = 0.081% HA VAL 94 - HN GLY 2 3.333% * 0.0811% (0.45 1.0 0.02 0.02) = 0.081% HA ASN 57 - HN GLY 2 3.333% * 0.0743% (0.41 1.0 0.02 0.02) = 0.074% HD3 PRO 52 - HN GLY 2 3.333% * 0.0637% (0.35 1.0 0.02 0.02) = 0.064% HA TRP 51 - HN GLY 2 3.333% * 0.0402% (0.22 1.0 0.02 0.02) = 0.040% HA MET 1 - HE22 GLN 16 3.333% * 0.0184% (0.10 1.0 0.02 0.02) = 0.018% HA HIS+ 3 - HE22 GLN 16 3.333% * 0.0170% (0.09 1.0 0.02 0.02) = 0.017% HB3 HIS+ 4 - HE22 GLN 16 3.333% * 0.0154% (0.09 1.0 0.02 0.02) = 0.015% HA VAL 94 - HE22 GLN 16 3.333% * 0.0083% (0.05 1.0 0.02 0.02) = 0.008% Peak 959 (2.42, 8.11, 114.03 ppm): 10 chemical-shift based assignments, quality = 0.623, support = 1.23, residual support = 42.4: * HB2 MET 1 - HN GLY 2 10.000% * 44.8132% (1.00 0.75 1.28) = 44.813% kept HD3 PRO 52 - HE22 GLN 16 10.000% * 15.7215% (0.07 3.97 258.54) = 15.721% kept HG2 GLU- 45 - HN GLY 2 10.000% * 12.8588% (0.87 0.25 0.02) = 12.859% kept HG3 GLU- 45 - HN GLY 2 10.000% * 8.3369% (0.49 0.29 0.02) = 8.337% kept HG2 GLU- 45 - HE22 GLN 16 10.000% * 7.7450% (0.09 1.47 9.09) = 7.745% kept HA1 GLY 58 - HE22 GLN 16 10.000% * 4.3756% (0.08 0.95 1.21) = 4.376% kept HG3 GLU- 45 - HE22 GLN 16 10.000% * 4.3461% (0.05 1.47 9.09) = 4.346% kept HA1 GLY 58 - HN GLY 2 10.000% * 0.9023% (0.76 0.02 0.02) = 0.902% HD3 PRO 52 - HN GLY 2 10.000% * 0.7788% (0.65 0.02 0.02) = 0.779% HB2 MET 1 - HE22 GLN 16 10.000% * 0.1216% (0.10 0.02 0.02) = 0.122% Peak 960 (2.89, 7.63, 113.99 ppm): 8 chemical-shift based assignments, quality = 0.523, support = 3.39, residual support = 100.1: HD3 PRO 52 - HE21 GLN 16 12.500% * 37.2904% (0.20 7.09 258.54) = 37.290% kept HD3 PRO 52 - HD21 ASN 57 12.500% * 30.0509% (0.85 1.34 6.07) = 30.051% kept HA1 GLY 58 - HD21 ASN 57 12.500% * 17.9166% (0.63 1.07 9.93) = 17.917% kept HB2 HIS+ 98 - HD21 ASN 57 12.500% * 7.6183% (0.90 0.32 0.02) = 7.618% kept HA1 GLY 58 - HE21 GLN 16 12.500% * 6.9219% (0.15 1.76 1.21) = 6.922% kept HB2 HIS+ 98 - HE21 GLN 16 12.500% * 0.1115% (0.21 0.02 0.02) = 0.111% HE3 LYS+ 60 - HD21 ASN 57 12.500% * 0.0732% (0.14 0.02 0.02) = 0.073% HE3 LYS+ 60 - HE21 GLN 16 12.500% * 0.0172% (0.03 0.02 0.12) = 0.017% Peak 961 (6.96, 7.62, 113.99 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.04) kept Reference assignment not found: HD22 ASN 57 - HD21 ASN 57 Peak 962 (7.62, 7.62, 113.99 ppm): 2 diagonal assignments: * HD21 ASN 57 - HD21 ASN 57 (1.00) kept HE21 GLN 16 - HE21 GLN 16 (0.15) kept Peak 964 (2.90, 6.97, 113.99 ppm): 10 chemical-shift based assignments, quality = 0.649, support = 2.19, residual support = 47.1: HD3 PRO 52 - HD22 ASN 57 10.000% * 47.3604% (0.87 1.53 6.07) = 47.360% kept HA1 GLY 58 - HD22 ASN 57 10.000% * 23.4254% (0.64 1.04 9.93) = 23.425% kept HD3 PRO 52 - HE21 GLN 16 10.000% * 16.1962% (0.06 7.09 258.54) = 16.196% kept HB2 HIS+ 98 - HD22 ASN 57 10.000% * 8.8515% (0.85 0.29 0.02) = 8.852% kept HA1 GLY 58 - HE21 GLN 16 10.000% * 2.9381% (0.05 1.76 1.21) = 2.938% kept HG3 MET 97 - HD22 ASN 57 10.000% * 0.9297% (0.26 0.10 0.02) = 0.930% HE3 LYS+ 60 - HD22 ASN 57 10.000% * 0.2242% (0.31 0.02 0.02) = 0.224% HB2 HIS+ 98 - HE21 GLN 16 10.000% * 0.0447% (0.06 0.02 0.02) = 0.045% HE3 LYS+ 60 - HE21 GLN 16 10.000% * 0.0165% (0.02 0.02 0.12) = 0.017% HG3 MET 97 - HE21 GLN 16 10.000% * 0.0135% (0.02 0.02 0.19) = 0.013% Peak 965 (7.62, 6.97, 113.99 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.04) kept Reference assignment not found: HD21 ASN 57 - HD22 ASN 57 Peak 966 (6.97, 6.97, 113.99 ppm): 2 diagonal assignments: * HD22 ASN 57 - HD22 ASN 57 (1.00) kept HE21 GLN 16 - HE21 GLN 16 (0.01) 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): 2 diagonal assignments: * HD21 ASN 15 - HD21 ASN 15 (0.91) kept HE21 GLN 16 - HE21 GLN 16 (0.09) kept Peak 977 (4.78, 7.59, 112.73 ppm): 14 chemical-shift based assignments, quality = 0.82, support = 2.32, residual support = 10.8: * HA ASN 15 - HD21 ASN 15 7.143% * 47.4963% (0.98 2.99 10.31) = 47.496% kept HA PRO 116 - HD21 ASN 15 7.143% * 19.5161% (0.97 1.24 0.48) = 19.516% kept HA ASP- 115 - HD21 ASN 15 7.143% * 15.1682% (0.97 0.96 0.31) = 15.168% kept HA ASN 15 - HE21 GLN 16 7.143% * 6.0149% (0.11 3.24 7.29) = 6.015% kept HD3 PRO 52 - HD21 ASN 15 7.143% * 5.7215% (0.14 2.46 5.01) = 5.722% kept HA PRO 116 - HE21 GLN 16 7.143% * 2.9022% (0.11 1.57 0.02) = 2.902% kept HD3 PRO 52 - HE21 GLN 16 7.143% * 1.9312% (0.02 7.09 258.54) = 1.931% kept HA ASP- 115 - HE21 GLN 16 7.143% * 0.8235% (0.11 0.45 0.02) = 0.823% HA LYS+ 113 - HD21 ASN 15 7.143% * 0.2764% (0.85 0.02 0.02) = 0.276% HA VAL 40 - HD21 ASN 15 7.143% * 0.0558% (0.17 0.02 0.02) = 0.056% HA HIS+ 5 - HD21 ASN 15 7.143% * 0.0492% (0.15 0.02 0.02) = 0.049% HA LYS+ 113 - HE21 GLN 16 7.143% * 0.0323% (0.10 0.02 0.02) = 0.032% HA VAL 40 - HE21 GLN 16 7.143% * 0.0065% (0.02 0.02 0.35) = 0.007% HA HIS+ 5 - HE21 GLN 16 7.143% * 0.0057% (0.02 0.02 0.02) = 0.006% Peak 978 (6.89, 7.59, 112.73 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 1.46, residual support = 10.2: * O HD22 ASN 15 - HD21 ASN 15 16.667% * 97.0869% (0.88 10.0 1.45 10.31) = 97.087% kept HD22 ASN 15 - HE21 GLN 16 16.667% * 1.9857% (0.10 1.0 2.54 7.29) = 1.986% kept QD PHE 21 - HE21 GLN 16 16.667% * 0.5248% (0.11 1.0 0.61 0.18) = 0.525% QD PHE 21 - HD21 ASN 15 16.667% * 0.1464% (0.96 1.0 0.02 0.12) = 0.146% HD21 ASN 119 - HD21 ASN 15 16.667% * 0.1295% (0.85 1.0 0.02 0.02) = 0.130% HD21 ASN 119 - HE21 GLN 16 16.667% * 0.1267% (0.10 1.0 0.17 0.21) = 0.127% Peak 979 (2.75, 7.59, 112.73 ppm): 16 chemical-shift based assignments, quality = 0.476, support = 2.22, residual support = 24.1: * O HB3 ASN 15 - HD21 ASN 15 6.250% * 66.7445% (0.40 10.0 1.87 10.31) = 66.745% kept HD3 PRO 52 - HD21 ASN 15 6.250% * 18.5237% (0.85 1.0 2.46 5.01) = 18.524% kept HD3 PRO 52 - HE21 GLN 16 6.250% * 6.2524% (0.10 1.0 7.09 258.54) = 6.252% kept HA1 GLY 58 - HD21 ASN 15 6.250% * 2.8719% (0.92 1.0 0.35 0.02) = 2.872% kept HB3 ASP- 115 - HD21 ASN 15 6.250% * 2.2654% (0.59 1.0 0.43 0.31) = 2.265% kept HA1 GLY 58 - HE21 GLN 16 6.250% * 1.6860% (0.11 1.0 1.76 1.21) = 1.686% kept HB3 ASN 15 - HE21 GLN 16 6.250% * 1.0636% (0.05 1.0 2.55 7.29) = 1.064% kept HB2 HIS+ 5 - HD21 ASN 15 6.250% * 0.1700% (0.96 1.0 0.02 0.02) = 0.170% HE3 LYS+ 20 - HD21 ASN 15 6.250% * 0.1674% (0.95 1.0 0.02 0.16) = 0.167% HB3 PHE 21 - HD21 ASN 15 6.250% * 0.1389% (0.79 1.0 0.02 0.12) = 0.139% HB3 HIS+ 6 - HD21 ASN 15 6.250% * 0.0432% (0.24 1.0 0.02 0.02) = 0.043% HB2 HIS+ 5 - HE21 GLN 16 6.250% * 0.0199% (0.11 1.0 0.02 0.02) = 0.020% HE3 LYS+ 20 - HE21 GLN 16 6.250% * 0.0196% (0.11 1.0 0.02 0.02) = 0.020% HB3 PHE 21 - HE21 GLN 16 6.250% * 0.0162% (0.09 1.0 0.02 0.18) = 0.016% HB3 ASP- 115 - HE21 GLN 16 6.250% * 0.0123% (0.07 1.0 0.02 0.02) = 0.012% HB3 HIS+ 6 - HE21 GLN 16 6.250% * 0.0051% (0.03 1.0 0.02 0.02) = 0.005% Peak 980 (6.89, 6.90, 112.68 ppm): 1 diagonal assignment: * HD22 ASN 15 - HD22 ASN 15 (0.95) kept Peak 981 (7.58, 6.90, 112.68 ppm): 6 chemical-shift based assignments, quality = 0.823, support = 1.95, residual support = 8.86: * O T HD21 ASN 15 - HD22 ASN 15 16.667% * 53.1770% (0.88 10.0 10.00 1.45 10.31) = 53.177% kept T HE21 GLN 16 - HD22 ASN 15 16.667% * 46.3576% (0.77 1.0 10.00 2.54 7.29) = 46.358% kept T HD22 ASN 119 - HD22 ASN 15 16.667% * 0.3596% (0.59 1.0 10.00 0.02 0.02) = 0.360% HN LYS+ 78 - HD22 ASN 15 16.667% * 0.0581% (0.96 1.0 1.00 0.02 0.02) = 0.058% HN VAL 65 - HD22 ASN 15 16.667% * 0.0360% (0.59 1.0 1.00 0.02 0.02) = 0.036% HN ASP- 25 - HD22 ASN 15 16.667% * 0.0117% (0.19 1.0 1.00 0.02 0.02) = 0.012% Peak 982 (2.79, 6.90, 112.68 ppm): 10 chemical-shift based assignments, quality = 0.501, support = 1.92, residual support = 8.91: * O HB3 ASN 15 - HD22 ASN 15 10.000% * 77.4284% (0.40 10.0 1.95 10.31) = 77.428% kept HD3 PRO 52 - HD22 ASN 15 10.000% * 18.5248% (0.87 1.0 2.15 5.01) = 18.525% kept HA1 GLY 58 - HD22 ASN 15 10.000% * 3.0324% (0.87 1.0 0.35 0.02) = 3.032% kept HB3 ASN 89 - HD22 ASN 15 10.000% * 0.1931% (0.98 1.0 0.02 0.02) = 0.193% HB3 ASN 57 - HD22 ASN 15 10.000% * 0.1867% (0.95 1.0 0.02 0.02) = 0.187% HB2 ASN 119 - HD22 ASN 15 10.000% * 0.1867% (0.95 1.0 0.02 0.02) = 0.187% HB2 LEU 90 - HD22 ASN 15 10.000% * 0.1549% (0.79 1.0 0.02 0.02) = 0.155% HA2 GLY 58 - HD22 ASN 15 10.000% * 0.1252% (0.63 1.0 0.02 0.02) = 0.125% HE3 LYS+ 32 - HD22 ASN 15 10.000% * 0.1018% (0.52 1.0 0.02 0.02) = 0.102% HE3 LYS+ 111 - HD22 ASN 15 10.000% * 0.0660% (0.33 1.0 0.02 0.02) = 0.066% Peak 983 (4.77, 6.90, 112.68 ppm): 8 chemical-shift based assignments, quality = 0.78, support = 2.11, residual support = 5.86: * HA ASN 15 - HD22 ASN 15 12.500% * 52.0075% (0.82 2.92 10.31) = 52.007% kept HA ASP- 115 - HD22 ASN 15 12.500% * 22.0875% (0.91 1.12 0.31) = 22.087% kept HA PRO 116 - HD22 ASN 15 12.500% * 18.3545% (0.79 1.07 0.48) = 18.354% kept HD3 PRO 52 - HD22 ASN 15 12.500% * 6.8280% (0.15 2.15 5.01) = 6.828% kept HA LYS+ 113 - HD22 ASN 15 12.500% * 0.2415% (0.56 0.02 0.02) = 0.242% HA VAL 40 - HD22 ASN 15 12.500% * 0.1754% (0.40 0.02 0.02) = 0.175% HA HIS+ 5 - HD22 ASN 15 12.500% * 0.1601% (0.37 0.02 0.02) = 0.160% HA MET 118 - HD22 ASN 15 12.500% * 0.1455% (0.33 0.02 0.02) = 0.146% Peak 984 (4.65, 6.90, 112.68 ppm): 5 chemical-shift based assignments, quality = 0.519, support = 1.33, residual support = 2.89: HD3 PRO 52 - HD22 ASN 15 20.000% * 56.4720% (0.19 2.15 5.01) = 56.472% kept HA LYS+ 20 - HD22 ASN 15 20.000% * 38.6250% (0.98 0.29 0.16) = 38.625% kept HA LYS+ 120 - HD22 ASN 15 20.000% * 2.1303% (0.79 0.02 0.02) = 2.130% kept HA ASP- 36 - HD22 ASN 15 20.000% * 2.0331% (0.75 0.02 0.02) = 2.033% kept HA TYR 83 - HD22 ASN 15 20.000% * 0.7397% (0.27 0.02 0.02) = 0.740% Peak 985 (4.90, 6.90, 112.68 ppm): 5 chemical-shift based assignments, quality = 0.584, support = 0.19, residual support = 0.0555: HA GLN 102 - HD22 ASN 15 20.000% * 38.6166% (0.67 0.24 0.11) = 38.617% kept HA ALA 33 - HD22 ASN 15 20.000% * 31.2628% (0.67 0.19 0.02) = 31.263% kept HA HIS+ 98 - HD22 ASN 15 20.000% * 11.4156% (0.52 0.09 0.02) = 11.416% kept HA SER 69 - HD22 ASN 15 20.000% * 10.4417% (0.37 0.12 0.02) = 10.442% kept HA ILE 19 - HD22 ASN 15 20.000% * 8.2633% (0.19 0.18 0.02) = 8.263% kept Not enough support, support cutoff is 0.35 Peak unassigned. 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, 112.59 ppm): 10 chemical-shift based assignments, quality = 0.072, support = 4.51, residual support = 138.4: HD3 PRO 52 - HE21 GLN 16 10.000% * 52.8654% (0.08 7.09 258.54) = 52.865% kept HB3 ASN 15 - HE21 GLN 16 10.000% * 13.8553% (0.06 2.55 7.29) = 13.855% kept HA1 GLY 58 - HE21 GLN 16 10.000% * 13.3346% (0.08 1.76 1.21) = 13.335% kept HE3 LYS+ 32 - HE21 GLN 16 10.000% * 4.2776% (0.03 1.65 10.54) = 4.278% kept HA2 GLY 58 - HE21 GLN 16 10.000% * 4.1996% (0.04 1.22 1.21) = 4.200% kept HB3 ASN 89 - HE21 GLN 16 10.000% * 4.1887% (0.08 0.56 0.02) = 4.189% kept HB3 ASN 57 - HE21 GLN 16 10.000% * 3.3551% (0.09 0.40 0.02) = 3.355% kept HB2 LEU 90 - HE21 GLN 16 10.000% * 2.5028% (0.05 0.53 0.02) = 2.503% kept HB2 ASN 119 - HE21 GLN 16 10.000% * 1.3915% (0.09 0.17 0.21) = 1.391% kept HE3 LYS+ 111 - HE21 GLN 16 10.000% * 0.0294% (0.02 0.02 0.02) = 0.029% Peak 989 (6.87, 7.64, 112.59 ppm): 4 chemical-shift based assignments, quality = 0.0418, support = 1.41, residual support = 3.44: HD22 ASN 15 - HE21 GLN 16 25.000% * 45.7541% (0.02 2.54 7.29) = 45.754% kept QD PHE 21 - HE21 GLN 16 25.000% * 26.9112% (0.05 0.61 0.18) = 26.911% kept HZ PHE 21 - HE21 GLN 16 25.000% * 17.6430% (0.06 0.38 0.18) = 17.643% kept HD21 ASN 119 - HE21 GLN 16 25.000% * 9.6917% (0.07 0.17 0.21) = 9.692% kept Not enough quality. Peak unassigned. Peak 990 (7.65, 7.64, 112.59 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.06) kept Peak 991 (0.81, 7.64, 112.59 ppm): 12 chemical-shift based assignments, quality = 0.0749, support = 3.28, residual support = 15.4: QD2 LEU 67 - HE21 GLN 16 8.333% * 43.8199% (0.09 4.05 15.05) = 43.820% kept QD2 LEU 17 - HE21 GLN 16 8.333% * 33.7810% (0.08 3.57 22.84) = 33.781% kept HG LEU 74 - HE21 GLN 16 8.333% * 8.2679% (0.03 2.35 12.10) = 8.268% kept QD2 LEU 90 - HE21 GLN 16 8.333% * 5.4408% (0.08 0.53 0.02) = 5.441% kept QD1 ILE 29 - HE21 GLN 16 8.333% * 4.3004% (0.02 1.42 2.62) = 4.300% kept QD1 ILE 100 - HE21 GLN 16 8.333% * 3.4638% (0.06 0.48 0.38) = 3.464% kept HG3 LYS+ 111 - HE21 GLN 16 8.333% * 0.2165% (0.09 0.02 0.02) = 0.216% QB ALA 93 - HE21 GLN 16 8.333% * 0.1959% (0.08 0.02 0.02) = 0.196% HG3 LYS+ 113 - HE21 GLN 16 8.333% * 0.1669% (0.07 0.02 0.02) = 0.167% QG1 VAL 94 - HE21 GLN 16 8.333% * 0.1413% (0.06 0.02 0.02) = 0.141% HG2 LYS+ 113 - HE21 GLN 16 8.333% * 0.1237% (0.05 0.02 0.02) = 0.124% QG1 VAL 13 - HE21 GLN 16 8.333% * 0.0820% (0.03 0.02 0.02) = 0.082% Peak 992 (2.79, 7.57, 112.23 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 2.36, residual support = 7.6: * O HB2 ASN 119 - HD22 ASN 119 10.000% * 92.4110% (0.92 10.0 2.43 8.08) = 92.411% kept HD3 PRO 52 - HD22 ASN 119 10.000% * 7.0121% (0.89 1.0 1.57 1.80) = 7.012% kept HB3 ASN 89 - HD22 ASN 119 10.000% * 0.0999% (1.00 1.0 0.02 0.02) = 0.100% HB3 ASN 57 - HD22 ASN 119 10.000% * 0.0924% (0.92 1.0 0.02 0.02) = 0.092% HA1 GLY 58 - HD22 ASN 119 10.000% * 0.0890% (0.89 1.0 0.02 0.02) = 0.089% HB2 LEU 90 - HD22 ASN 119 10.000% * 0.0868% (0.87 1.0 0.02 0.02) = 0.087% HA2 GLY 58 - HD22 ASN 119 10.000% * 0.0727% (0.73 1.0 0.02 0.02) = 0.073% HE3 LYS+ 32 - HD22 ASN 119 10.000% * 0.0607% (0.61 1.0 0.02 0.02) = 0.061% HE3 LYS+ 111 - HD22 ASN 119 10.000% * 0.0412% (0.41 1.0 0.02 0.02) = 0.041% HB3 ASN 15 - HD22 ASN 119 10.000% * 0.0341% (0.34 1.0 0.02 0.02) = 0.034% Peak 993 (6.88, 7.57, 112.23 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 2.36, residual support = 8.07: O HD21 ASN 119 - HD22 ASN 119 25.000% * 99.8138% (1.00 10.0 2.37 8.08) = 99.814% kept QD PHE 21 - HD22 ASN 119 25.000% * 0.0965% (0.96 1.0 0.02 0.02) = 0.097% HD22 ASN 15 - HD22 ASN 119 25.000% * 0.0647% (0.65 1.0 0.02 0.02) = 0.065% HZ PHE 21 - HD22 ASN 119 25.000% * 0.0249% (0.25 1.0 0.02 0.02) = 0.025% 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 = 0.707, support = 1.09, residual support = 5.43: * HA ASN 119 - HD22 ASN 119 14.286% * 60.7410% (1.00 0.99 8.08) = 60.741% kept HA LYS+ 120 - HD22 ASN 119 14.286% * 17.9130% (0.25 1.17 1.09) = 17.913% kept HD3 PRO 52 - HD22 ASN 119 14.286% * 17.6560% (0.18 1.57 1.80) = 17.656% kept HA THR 61 - HD22 ASN 119 14.286% * 1.2197% (0.99 0.02 0.02) = 1.220% kept HA GLN 16 - HD22 ASN 119 14.286% * 1.1876% (0.96 0.02 0.21) = 1.188% kept HA TYR 83 - HD22 ASN 119 14.286% * 0.9405% (0.76 0.02 0.02) = 0.940% HA ASP- 36 - HD22 ASN 119 14.286% * 0.3422% (0.28 0.02 0.02) = 0.342% Peak 996 (7.59, 8.15, 110.39 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 2.34, residual support = 3.32: * T HN LYS+ 78 - HN SER 77 16.667% * 59.6204% (0.96 10.00 2.84 4.74) = 59.620% kept T HE21 GLN 16 - HN SER 77 16.667% * 38.9428% (0.76 10.00 1.65 1.26) = 38.943% kept HD21 ASN 15 - HN SER 77 16.667% * 1.3693% (1.00 1.00 0.44 0.02) = 1.369% kept HN ASP- 25 - HN SER 77 16.667% * 0.0254% (0.41 1.00 0.02 0.02) = 0.025% HD22 ASN 119 - HN SER 77 16.667% * 0.0211% (0.34 1.00 0.02 0.02) = 0.021% HN VAL 65 - HN SER 77 16.667% * 0.0211% (0.34 1.00 0.02 0.02) = 0.021% 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): 12 chemical-shift based assignments, quality = 0.899, support = 1.77, residual support = 2.19: O HA SER 77 - HN SER 77 8.333% * 62.3047% (0.86 10.0 2.23 3.24) = 62.305% kept * O HA ASN 76 - HN SER 77 8.333% * 35.9135% (1.00 10.0 1.00 0.36) = 35.913% kept HD3 PRO 52 - HN SER 77 8.333% * 1.5075% (0.27 1.0 1.52 2.68) = 1.508% kept HA CYS 123 - HN SER 77 8.333% * 0.0679% (0.94 1.0 0.02 0.02) = 0.068% HB THR 46 - HN SER 77 8.333% * 0.0350% (0.48 1.0 0.02 0.02) = 0.035% HA LYS+ 55 - HN SER 77 8.333% * 0.0350% (0.48 1.0 0.02 0.02) = 0.035% HA VAL 73 - HN SER 77 8.333% * 0.0348% (0.48 1.0 0.02 0.02) = 0.035% HA ALA 103 - HN SER 77 8.333% * 0.0270% (0.37 1.0 0.02 0.02) = 0.027% HA LYS+ 32 - HN SER 77 8.333% * 0.0245% (0.34 1.0 0.02 0.02) = 0.025% HA PRO 86 - HN SER 77 8.333% * 0.0200% (0.28 1.0 0.02 0.02) = 0.020% HA ILE 100 - HN SER 77 8.333% * 0.0160% (0.22 1.0 0.02 0.02) = 0.016% HA ILE 101 - HN SER 77 8.333% * 0.0142% (0.20 1.0 0.02 0.02) = 0.014% Peak 999 (2.83, 8.15, 110.39 ppm): 6 chemical-shift based assignments, quality = 0.9, support = 1.15, residual support = 1.87: HD3 PRO 52 - HN SER 77 16.667% * 68.0593% (0.91 1.52 2.68) = 68.059% kept HB3 HIS+ 3 - HN SER 77 16.667% * 21.7437% (0.96 0.46 0.22) = 21.744% kept HA1 GLY 58 - HN SER 77 16.667% * 8.8456% (0.82 0.22 0.02) = 8.846% kept HB3 ASN 119 - HN SER 77 16.667% * 0.8779% (0.89 0.02 0.02) = 0.878% HE3 LYS+ 111 - HN SER 77 16.667% * 0.3021% (0.31 0.02 0.02) = 0.302% HE3 LYS+ 32 - HN SER 77 16.667% * 0.1714% (0.17 0.02 0.02) = 0.171% Peak 1000 (3.91, 8.15, 110.39 ppm): 13 chemical-shift based assignments, quality = 0.769, support = 1.61, residual support = 3.2: * O HB2 SER 77 - HN SER 77 7.692% * 54.4728% (1.00 10.0 1.30 3.24) = 54.473% kept O HB3 SER 77 - HN SER 77 7.692% * 40.8769% (0.48 10.0 2.05 3.24) = 40.877% kept HD3 PRO 52 - HN SER 77 7.692% * 4.2800% (0.67 1.0 1.52 2.68) = 4.280% kept HA THR 96 - HN SER 77 7.692% * 0.0832% (0.99 1.0 0.02 0.02) = 0.083% HA LYS+ 44 - HN SER 77 7.692% * 0.0702% (0.83 1.0 0.02 0.02) = 0.070% HB THR 96 - HN SER 77 7.692% * 0.0475% (0.56 1.0 0.02 0.02) = 0.048% HA LEU 74 - HN SER 77 7.692% * 0.0409% (0.48 1.0 0.02 0.02) = 0.041% HB3 CYS 121 - HN SER 77 7.692% * 0.0315% (0.37 1.0 0.02 0.02) = 0.032% HA VAL 122 - HN SER 77 7.692% * 0.0233% (0.28 1.0 0.02 0.02) = 0.023% HA ILE 48 - HN SER 77 7.692% * 0.0231% (0.27 1.0 0.02 0.02) = 0.023% HD2 PRO 86 - HN SER 77 7.692% * 0.0209% (0.25 1.0 0.02 0.02) = 0.021% HD2 PRO 116 - HN SER 77 7.692% * 0.0166% (0.20 1.0 0.02 0.02) = 0.017% HA VAL 125 - HN SER 77 7.692% * 0.0130% (0.15 1.0 0.02 0.02) = 0.013% Peak 1001 (4.10, 8.15, 110.39 ppm): 8 chemical-shift based assignments, quality = 0.56, support = 1.14, residual support = 1.92: HD3 PRO 52 - HN SER 77 12.500% * 71.4870% (0.53 1.52 2.68) = 71.487% kept HA VAL 105 - HN SER 77 12.500% * 13.7906% (0.86 0.18 0.02) = 13.791% kept HA ARG+ 53 - HN SER 77 12.500% * 6.8749% (0.28 0.28 0.02) = 6.875% kept HB THR 106 - HN SER 77 12.500% * 3.1376% (0.37 0.09 0.02) = 3.138% kept HA ALA 70 - HN SER 77 12.500% * 1.7539% (0.99 0.02 0.02) = 1.754% kept HA LYS+ 44 - HN SER 77 12.500% * 1.2185% (0.69 0.02 0.02) = 1.219% kept HA THR 46 - HN SER 77 12.500% * 1.0733% (0.60 0.02 0.02) = 1.073% kept HA LYS+ 63 - HN SER 77 12.500% * 0.6641% (0.37 0.02 0.02) = 0.664% Peak 1002 (2.38, 8.15, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.624, support = 1.31, residual support = 2.25: HD3 PRO 52 - HN SER 77 20.000% * 83.8858% (0.62 1.52 2.68) = 83.886% kept HA1 GLY 58 - HN SER 77 20.000% * 13.1360% (0.67 0.22 0.02) = 13.136% kept HB3 ASP- 28 - HN SER 77 20.000% * 1.3598% (0.76 0.02 0.02) = 1.360% kept HG2 GLU- 18 - HN SER 77 20.000% * 1.2223% (0.68 0.02 0.02) = 1.222% kept HB2 CYS 121 - HN SER 77 20.000% * 0.3961% (0.22 0.02 0.02) = 0.396% Peak 1003 (2.17, 8.15, 110.39 ppm): 12 chemical-shift based assignments, quality = 0.633, support = 1.3, residual support = 2.17: HG3 GLN 16 - HN SER 77 8.333% * 28.1161% (0.96 1.14 1.26) = 28.116% kept HB3 LYS+ 78 - HN SER 77 8.333% * 23.6674% (0.45 2.06 4.74) = 23.667% kept HD3 PRO 52 - HN SER 77 8.333% * 18.1030% (0.46 1.52 2.68) = 18.103% kept HG2 GLN 16 - HN SER 77 8.333% * 16.7505% (0.60 1.08 1.26) = 16.750% kept HB3 PRO 104 - HN SER 77 8.333% * 5.5826% (0.56 0.38 0.02) = 5.583% kept HB3 GLU- 75 - HN SER 77 8.333% * 2.8364% (0.46 0.24 0.02) = 2.836% kept HG2 PRO 104 - HN SER 77 8.333% * 2.4005% (0.99 0.09 0.02) = 2.400% kept HA1 GLY 58 - HN SER 77 8.333% * 1.5441% (0.27 0.22 0.02) = 1.544% kept HG2 GLN 102 - HN SER 77 8.333% * 0.4105% (0.80 0.02 0.02) = 0.410% HB2 ASP- 82 - HN SER 77 8.333% * 0.3918% (0.76 0.02 0.02) = 0.392% HG3 GLN 102 - HN SER 77 8.333% * 0.1278% (0.25 0.02 0.02) = 0.128% HG2 MET 126 - HN SER 77 8.333% * 0.0694% (0.13 0.02 0.02) = 0.069% Peak 1004 (6.64, 7.37, 110.14 ppm): 2 chemical-shift based assignments, quality = 0.966, support = 0.99, residual support = 19.1: O T HE21 GLN 102 - HE22 GLN 102 50.000% * 99.0050% (0.98 10.0 10.00 1.00 19.26) = 99.005% kept T HE21 GLN 102 - HE ARG+ 53 50.000% * 0.9950% (0.98 1.0 10.00 0.02 0.02) = 0.995% Peak 1005 (2.23, 7.37, 110.14 ppm): 26 chemical-shift based assignments, quality = 0.646, support = 1.82, residual support = 14.4: HB3 PRO 52 - HE ARG+ 53 3.846% * 28.2004% (0.90 1.62 21.15) = 28.200% kept HD3 PRO 52 - HE22 GLN 102 3.846% * 26.4244% (0.51 2.66 8.09) = 26.424% kept HD3 PRO 52 - HE ARG+ 53 3.846% * 23.1968% (0.51 2.33 21.15) = 23.197% kept HB3 PRO 52 - HE22 GLN 102 3.846% * 14.1216% (0.89 0.82 8.09) = 14.122% kept HG3 MET 118 - HE22 GLN 102 3.846% * 1.3717% (0.80 0.09 0.02) = 1.372% kept HG3 GLU- 54 - HE ARG+ 53 3.846% * 1.2853% (0.14 0.49 17.54) = 1.285% kept HA1 GLY 58 - HE22 GLN 102 3.846% * 0.7509% (0.38 0.10 0.02) = 0.751% HG3 GLU- 75 - HE ARG+ 53 3.846% * 0.3873% (1.00 0.02 0.02) = 0.387% HG3 GLU- 75 - HE22 GLN 102 3.846% * 0.3854% (0.99 0.02 0.02) = 0.385% HG3 GLU- 10 - HE ARG+ 53 3.846% * 0.3583% (0.92 0.02 0.02) = 0.358% HG3 GLU- 10 - HE22 GLN 102 3.846% * 0.3565% (0.92 0.02 0.02) = 0.357% HG2 GLU- 56 - HE ARG+ 53 3.846% * 0.3481% (0.90 0.02 0.02) = 0.348% HG2 GLU- 56 - HE22 GLN 102 3.846% * 0.3464% (0.89 0.02 0.02) = 0.346% HG3 MET 118 - HE ARG+ 53 3.846% * 0.3108% (0.80 0.02 0.02) = 0.311% HG3 GLU- 107 - HE ARG+ 53 3.846% * 0.2354% (0.61 0.02 0.02) = 0.235% HG3 GLU- 107 - HE22 GLN 102 3.846% * 0.2343% (0.60 0.02 0.02) = 0.234% HB2 GLU- 50 - HE ARG+ 53 3.846% * 0.2198% (0.57 0.02 0.02) = 0.220% HB2 GLU- 50 - HE22 GLN 102 3.846% * 0.2187% (0.56 0.02 0.02) = 0.219% HB VAL 80 - HE ARG+ 53 3.846% * 0.2042% (0.53 0.02 0.02) = 0.204% HB VAL 80 - HE22 GLN 102 3.846% * 0.2032% (0.52 0.02 0.02) = 0.203% HG3 GLU- 109 - HE ARG+ 53 3.846% * 0.1740% (0.45 0.02 0.02) = 0.174% HG3 GLU- 109 - HE22 GLN 102 3.846% * 0.1732% (0.45 0.02 0.02) = 0.173% HA1 GLY 58 - HE ARG+ 53 3.846% * 0.1502% (0.39 0.02 0.02) = 0.150% HG3 MET 126 - HE ARG+ 53 3.846% * 0.1457% (0.38 0.02 0.02) = 0.146% HG3 MET 126 - HE22 GLN 102 3.846% * 0.1450% (0.37 0.02 0.02) = 0.145% HG3 GLU- 54 - HE22 GLN 102 3.846% * 0.0523% (0.13 0.02 0.02) = 0.052% Peak 1006 (2.08, 7.37, 110.14 ppm): 26 chemical-shift based assignments, quality = 0.55, support = 1.41, residual support = 7.83: * O HG3 ARG+ 53 - HE ARG+ 53 3.846% * 63.0166% (0.53 10.0 1.36 8.40) = 63.017% kept HD3 PRO 52 - HE22 GLN 102 3.846% * 9.5192% (0.41 1.0 2.66 8.09) = 9.519% kept HD3 PRO 52 - HE ARG+ 53 3.846% * 8.3565% (0.41 1.0 2.33 21.15) = 8.357% kept HB3 GLU- 75 - HE22 GLN 102 3.846% * 4.6113% (0.98 1.0 0.54 0.02) = 4.611% kept HD3 LYS+ 110 - HE22 GLN 102 3.846% * 4.3921% (0.99 1.0 0.51 0.02) = 4.392% kept HG3 ARG+ 53 - HE22 GLN 102 3.846% * 4.2308% (0.52 1.0 0.92 0.02) = 4.231% kept HB2 LYS+ 110 - HE22 GLN 102 3.846% * 3.6284% (0.96 1.0 0.43 0.02) = 3.628% kept HD3 LYS+ 110 - HE ARG+ 53 3.846% * 0.1745% (0.99 1.0 0.02 0.02) = 0.175% HB3 GLU- 75 - HE ARG+ 53 3.846% * 0.1729% (0.98 1.0 0.02 0.02) = 0.173% HB2 LYS+ 110 - HE ARG+ 53 3.846% * 0.1699% (0.97 1.0 0.02 0.02) = 0.170% HB2 LEU 43 - HE ARG+ 53 3.846% * 0.1666% (0.95 1.0 0.02 0.02) = 0.167% HB2 LEU 43 - HE22 GLN 102 3.846% * 0.1657% (0.94 1.0 0.02 0.02) = 0.166% HB VAL 125 - HE ARG+ 53 3.846% * 0.1625% (0.92 1.0 0.02 0.02) = 0.163% HB VAL 125 - HE22 GLN 102 3.846% * 0.1617% (0.92 1.0 0.02 0.02) = 0.162% HB3 LYS+ 120 - HE ARG+ 53 3.846% * 0.1527% (0.87 1.0 0.02 0.02) = 0.153% HB3 LYS+ 120 - HE22 GLN 102 3.846% * 0.1520% (0.86 1.0 0.02 0.02) = 0.152% HA1 GLY 58 - HE22 GLN 102 3.846% * 0.1488% (0.17 1.0 0.10 0.02) = 0.149% HB VAL 87 - HE ARG+ 53 3.846% * 0.1139% (0.65 1.0 0.02 0.02) = 0.114% HB VAL 87 - HE22 GLN 102 3.846% * 0.1133% (0.64 1.0 0.02 0.02) = 0.113% HB VAL 65 - HE ARG+ 53 3.846% * 0.1068% (0.61 1.0 0.02 0.02) = 0.107% HB VAL 65 - HE22 GLN 102 3.846% * 0.1063% (0.60 1.0 0.02 0.02) = 0.106% HB3 LEU 43 - HE ARG+ 53 3.846% * 0.0392% (0.22 1.0 0.02 0.02) = 0.039% HB3 LEU 43 - HE22 GLN 102 3.846% * 0.0390% (0.22 1.0 0.02 0.02) = 0.039% HG3 GLU- 56 - HE ARG+ 53 3.846% * 0.0348% (0.20 1.0 0.02 0.02) = 0.035% HG3 GLU- 56 - HE22 GLN 102 3.846% * 0.0347% (0.20 1.0 0.02 0.02) = 0.035% HA1 GLY 58 - HE ARG+ 53 3.846% * 0.0298% (0.17 1.0 0.02 0.02) = 0.030% Peak 1007 (7.36, 7.37, 110.14 ppm): 2 diagonal assignments: * HE22 GLN 102 - HE22 GLN 102 (0.99) kept HE ARG+ 53 - HE ARG+ 53 (0.97) kept Peak 1008 (1.71, 7.37, 110.14 ppm): 8 chemical-shift based assignments, quality = 0.246, support = 2.3, residual support = 13.0: HD3 PRO 52 - HE22 GLN 102 12.500% * 48.8468% (0.20 2.66 8.09) = 48.847% kept HD3 PRO 52 - HE ARG+ 53 12.500% * 42.8805% (0.20 2.33 21.15) = 42.881% kept HB2 GLN 16 - HE ARG+ 53 12.500% * 1.7995% (0.98 0.02 0.15) = 1.799% kept HB2 GLN 16 - HE22 GLN 102 12.500% * 1.7905% (0.98 0.02 0.11) = 1.790% kept HB ILE 48 - HE ARG+ 53 12.500% * 1.5924% (0.87 0.02 0.02) = 1.592% kept HB ILE 48 - HE22 GLN 102 12.500% * 1.5845% (0.86 0.02 0.02) = 1.585% kept HB3 GLU- 50 - HE ARG+ 53 12.500% * 0.7547% (0.41 0.02 0.02) = 0.755% HB3 GLU- 50 - HE22 GLN 102 12.500% * 0.7510% (0.41 0.02 0.02) = 0.751% 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): 18 chemical-shift based assignments, quality = 0.948, support = 0.954, residual support = 0.93: * O HA2 GLY 114 - HN GLY 114 5.556% * 93.2327% (1.00 10.0 1.00 0.94) = 93.233% kept HD3 PRO 52 - HN GLY 114 5.556% * 2.1832% (0.42 1.0 0.56 1.37) = 2.183% kept HA PRO 52 - HN GLY 114 5.556% * 1.9238% (0.41 1.0 0.50 1.37) = 1.924% kept HA SER 85 - HN GLY 114 5.556% * 0.9759% (0.41 1.0 0.25 0.02) = 0.976% HA HIS+ 4 - HN GLY 114 5.556% * 0.1828% (0.98 1.0 0.02 0.02) = 0.183% HA GLU- 56 - HN GLY 114 5.556% * 0.1828% (0.98 1.0 0.02 0.02) = 0.183% HA GLU- 18 - HN GLY 114 5.556% * 0.1764% (0.94 1.0 0.02 0.02) = 0.176% HA LYS+ 108 - HN GLY 114 5.556% * 0.1672% (0.90 1.0 0.02 0.02) = 0.167% HA PRO 59 - HN GLY 114 5.556% * 0.1617% (0.87 1.0 0.02 0.02) = 0.162% HA GLU- 75 - HN GLY 114 5.556% * 0.1557% (0.83 1.0 0.02 0.02) = 0.156% HA ARG+ 84 - HN GLY 114 5.556% * 0.0981% (0.53 1.0 0.02 0.02) = 0.098% HA VAL 73 - HN GLY 114 5.556% * 0.0980% (0.52 1.0 0.02 0.02) = 0.098% HA HIS+ 8 - HN GLY 114 5.556% * 0.0908% (0.49 1.0 0.02 0.02) = 0.091% HA VAL 65 - HN GLY 114 5.556% * 0.0908% (0.49 1.0 0.02 0.02) = 0.091% HD3 PRO 59 - HN GLY 114 5.556% * 0.0767% (0.41 1.0 0.02 0.02) = 0.077% HA ALA 91 - HN GLY 114 5.556% * 0.0700% (0.37 1.0 0.02 0.02) = 0.070% HA GLU- 54 - HN GLY 114 5.556% * 0.0700% (0.37 1.0 0.02 0.02) = 0.070% HA SER 49 - HN GLY 114 5.556% * 0.0636% (0.34 1.0 0.02 0.02) = 0.064% Peak 1011 (4.78, 8.32, 110.11 ppm): 6 chemical-shift based assignments, quality = 0.89, support = 0.964, residual support = 1.0: * O HA LYS+ 113 - HN GLY 114 16.667% * 92.3368% (0.90 10.0 1.00 1.09) = 92.337% kept HA ASP- 115 - HN GLY 114 16.667% * 6.3828% (0.98 1.0 0.63 0.02) = 6.383% kept HD3 PRO 52 - HN GLY 114 16.667% * 0.8373% (0.15 1.0 0.56 1.37) = 0.837% HA ASN 15 - HN GLY 114 16.667% * 0.2059% (1.00 1.0 0.02 0.02) = 0.206% HA PRO 116 - HN GLY 114 16.667% * 0.2055% (1.00 1.0 0.02 0.02) = 0.205% HA VAL 40 - HN GLY 114 16.667% * 0.0318% (0.15 1.0 0.02 0.02) = 0.032% Peak 1012 (3.89, 8.32, 110.11 ppm): 12 chemical-shift based assignments, quality = 0.636, support = 0.368, residual support = 0.456: HD3 PRO 52 - HN GLY 114 8.333% * 32.2228% (0.68 0.56 1.37) = 32.223% kept HA LYS+ 44 - HN GLY 114 8.333% * 19.6211% (0.76 0.30 0.02) = 19.621% kept HA THR 96 - HN GLY 114 8.333% * 17.1983% (0.45 0.45 0.02) = 17.198% kept HD2 PRO 116 - HN GLY 114 8.333% * 12.0714% (0.80 0.18 0.02) = 12.071% kept HB2 SER 77 - HN GLY 114 8.333% * 10.5879% (0.53 0.24 0.02) = 10.588% kept HB2 SER 85 - HN GLY 114 8.333% * 3.0572% (0.45 0.08 0.02) = 3.057% kept HD2 PRO 86 - HN GLY 114 8.333% * 1.4693% (0.87 0.02 0.02) = 1.469% kept HA VAL 125 - HN GLY 114 8.333% * 1.2300% (0.73 0.02 0.02) = 1.230% kept HA VAL 87 - HN GLY 114 8.333% * 1.1942% (0.17 0.08 0.02) = 1.194% kept HA ILE 48 - HN GLY 114 8.333% * 0.5651% (0.33 0.02 0.02) = 0.565% HB3 SER 77 - HN GLY 114 8.333% * 0.5535% (0.33 0.02 0.02) = 0.554% HB3 SER 88 - HN GLY 114 8.333% * 0.2292% (0.14 0.02 0.02) = 0.229% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 1013 (4.89, 8.32, 110.11 ppm): 5 chemical-shift based assignments, quality = 0.476, support = 0.02, residual support = 0.02: HA SER 69 - HN GLY 114 20.000% * 32.1704% (0.69 0.02 0.02) = 32.170% kept HA ILE 19 - HN GLY 114 20.000% * 20.9970% (0.45 0.02 0.02) = 20.997% kept HA GLN 102 - HN GLY 114 20.000% * 17.5772% (0.37 0.02 0.02) = 17.577% kept HA ALA 33 - HN GLY 114 20.000% * 17.5772% (0.37 0.02 0.02) = 17.577% kept HA HIS+ 98 - HN GLY 114 20.000% * 11.6781% (0.25 0.02 0.02) = 11.678% kept Not enough support, support cutoff is 0.35 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): 18 chemical-shift based assignments, quality = 0.525, support = 0.998, residual support = 0.634: HD3 PRO 52 - HN GLY 92 5.556% * 62.9884% (0.44 1.51 1.00) = 62.988% kept HB3 HIS+ 14 - HN GLY 92 5.556% * 10.1437% (0.89 0.12 0.02) = 10.144% kept HA VAL 73 - HN GLY 92 5.556% * 9.9541% (0.33 0.32 0.02) = 9.954% kept HA GLU- 12 - HN GLY 92 5.556% * 1.8730% (0.99 0.02 0.02) = 1.873% kept HB3 SER 49 - HN GLY 92 5.556% * 1.8606% (0.99 0.02 0.02) = 1.861% kept HA LYS+ 110 - HN GLY 92 5.556% * 1.8400% (0.98 0.02 0.02) = 1.840% kept HA ALA 11 - HN GLY 92 5.556% * 1.8116% (0.96 0.02 0.02) = 1.812% kept HA ALA 42 - HN GLY 92 5.556% * 1.8116% (0.96 0.02 0.02) = 1.812% kept HA GLU- 109 - HN GLY 92 5.556% * 1.5679% (0.83 0.02 0.02) = 1.568% kept HA SER 49 - HN GLY 92 5.556% * 1.2144% (0.64 0.02 0.02) = 1.214% kept HA GLU- 54 - HN GLY 92 5.556% * 1.1386% (0.60 0.02 0.02) = 1.139% kept HA ASP- 82 - HN GLY 92 5.556% * 1.0628% (0.56 0.02 0.02) = 1.063% kept HA HIS+ 8 - HN GLY 92 5.556% * 0.9137% (0.48 0.02 0.02) = 0.914% HA GLU- 64 - HN GLY 92 5.556% * 0.5794% (0.31 0.02 0.02) = 0.579% HA LYS+ 44 - HN GLY 92 5.556% * 0.3679% (0.19 0.02 0.02) = 0.368% HA PRO 59 - HN GLY 92 5.556% * 0.3288% (0.17 0.02 0.02) = 0.329% HA LYS+ 108 - HN GLY 92 5.556% * 0.2896% (0.15 0.02 0.02) = 0.290% HA MET 126 - HN GLY 92 5.556% * 0.2540% (0.13 0.02 0.02) = 0.254% Peak 1018 (3.81, 8.47, 109.53 ppm): 9 chemical-shift based assignments, quality = 0.512, support = 2.32, residual support = 7.84: O HA2 GLY 92 - HN GLY 92 11.111% * 86.1021% (0.48 10.0 2.51 8.99) = 86.102% kept HD3 PRO 52 - HN GLY 92 11.111% * 9.9037% (0.74 1.0 1.51 1.00) = 9.904% kept HD3 PRO 116 - HN GLY 92 11.111% * 3.2223% (0.68 1.0 0.53 0.02) = 3.222% kept HB3 SER 41 - HN GLY 92 11.111% * 0.1765% (0.99 1.0 0.02 0.02) = 0.176% HA GLU- 45 - HN GLY 92 11.111% * 0.1753% (0.99 1.0 0.02 0.02) = 0.175% HD3 PRO 112 - HN GLY 92 11.111% * 0.1707% (0.96 1.0 0.02 0.02) = 0.171% HA ILE 48 - HN GLY 92 11.111% * 0.1205% (0.68 1.0 0.02 0.02) = 0.121% HA LYS+ 44 - HN GLY 92 11.111% * 0.0685% (0.39 1.0 0.02 0.02) = 0.069% HA VAL 13 - HN GLY 92 11.111% * 0.0603% (0.34 1.0 0.02 0.02) = 0.060% Peak 1019 (3.96, 8.47, 109.53 ppm): 7 chemical-shift based assignments, quality = 0.478, support = 2.26, residual support = 8.75: O HA1 GLY 92 - HN GLY 92 14.286% * 71.3647% (0.34 10.0 2.51 8.99) = 71.365% kept HA ALA 93 - HN GLY 92 14.286% * 18.1269% (0.96 1.0 1.80 12.31) = 18.127% kept HD3 PRO 52 - HN GLY 92 14.286% * 9.9248% (0.63 1.0 1.51 1.00) = 9.925% kept HA LYS+ 44 - HN GLY 92 14.286% * 0.2064% (0.98 1.0 0.02 0.02) = 0.206% HB3 SER 77 - HN GLY 92 14.286% * 0.2039% (0.97 1.0 0.02 0.02) = 0.204% HA1 GLY 114 - HN GLY 92 14.286% * 0.1018% (0.48 1.0 0.02 0.02) = 0.102% HB THR 95 - HN GLY 92 14.286% * 0.0714% (0.34 1.0 0.02 0.02) = 0.071% Peak 1020 (7.80, 8.47, 109.53 ppm): 7 chemical-shift based assignments, quality = 0.949, support = 2.67, residual support = 11.4: * T HN ALA 93 - HN GLY 92 14.286% * 92.8020% (0.99 10.00 2.86 12.31) = 92.802% kept T HE22 GLN 16 - HN GLY 92 14.286% * 5.0234% (0.44 10.00 0.24 0.02) = 5.023% kept T HE21 GLN 16 - HN GLY 92 14.286% * 1.9597% (0.28 10.00 0.15 0.02) = 1.960% kept HN LYS+ 55 - HN GLY 92 14.286% * 0.0745% (0.80 1.00 0.02 0.02) = 0.074% HN VAL 87 - HN GLY 92 14.286% * 0.0639% (0.68 1.00 0.02 0.02) = 0.064% HN THR 46 - HN GLY 92 14.286% * 0.0602% (0.64 1.00 0.02 0.02) = 0.060% HN LYS+ 63 - HN GLY 92 14.286% * 0.0163% (0.17 1.00 0.02 0.02) = 0.016% Peak 1021 (1.36, 8.47, 109.53 ppm): 11 chemical-shift based assignments, quality = 0.844, support = 2.08, residual support = 4.59: * QB ALA 91 - HN GLY 92 9.091% * 70.9088% (0.96 2.71 6.46) = 70.909% kept HG LEU 74 - HN GLY 92 9.091% * 9.6282% (0.54 0.65 0.02) = 9.628% kept HB2 LYS+ 20 - HN GLY 92 9.091% * 7.6848% (0.31 0.92 0.02) = 7.685% kept HG3 LYS+ 20 - HN GLY 92 9.091% * 7.2784% (0.83 0.32 0.02) = 7.278% kept HG13 ILE 19 - HN GLY 92 9.091% * 2.7312% (0.99 0.10 0.02) = 2.731% kept HG3 ARG+ 22 - HN GLY 92 9.091% * 0.5410% (0.99 0.02 0.02) = 0.541% HB3 LYS+ 20 - HN GLY 92 9.091% * 0.3288% (0.60 0.02 0.02) = 0.329% HB2 LEU 17 - HN GLY 92 9.091% * 0.3069% (0.56 0.02 0.02) = 0.307% QG2 THR 39 - HN GLY 92 9.091% * 0.2035% (0.37 0.02 0.02) = 0.203% QB ALA 11 - HN GLY 92 9.091% * 0.2035% (0.37 0.02 0.02) = 0.203% HB2 LYS+ 120 - HN GLY 92 9.091% * 0.1849% (0.34 0.02 0.02) = 0.185% Peak 1022 (8.29, 8.47, 109.53 ppm): 9 chemical-shift based assignments, quality = 0.887, support = 3.09, residual support = 5.68: * HN ALA 91 - HN GLY 92 11.111% * 87.8790% (0.92 3.48 6.46) = 87.879% kept HN HIS+ 8 - HN GLY 92 11.111% * 8.7209% (0.89 0.36 0.02) = 8.721% kept HN GLN 16 - HN GLY 92 11.111% * 1.6101% (0.15 0.38 0.02) = 1.610% kept HN LEU 9 - HN GLY 92 11.111% * 0.5428% (0.99 0.02 0.02) = 0.543% HN ASP- 28 - HN GLY 92 11.111% * 0.5056% (0.92 0.02 0.02) = 0.506% HN ASN 89 - HN GLY 92 11.111% * 0.3101% (0.56 0.02 0.02) = 0.310% HN VAL 99 - HN GLY 92 11.111% * 0.2252% (0.41 0.02 0.02) = 0.225% HN HIS+ 7 - HN GLY 92 11.111% * 0.1219% (0.22 0.02 0.02) = 0.122% HN ASN 76 - HN GLY 92 11.111% * 0.0845% (0.15 0.02 0.02) = 0.085% Peak 1023 (4.78, 8.47, 109.53 ppm): 8 chemical-shift based assignments, quality = 0.747, support = 0.753, residual support = 0.284: HA ASP- 115 - HN GLY 92 12.500% * 64.7673% (0.99 0.53 0.02) = 64.767% kept HD3 PRO 52 - HN GLY 92 12.500% * 27.0722% (0.15 1.51 1.00) = 27.072% kept HA ASN 15 - HN GLY 92 12.500% * 2.4261% (0.99 0.02 0.02) = 2.426% kept HA PRO 116 - HN GLY 92 12.500% * 2.3992% (0.98 0.02 0.02) = 2.399% kept HA LYS+ 113 - HN GLY 92 12.500% * 2.0445% (0.83 0.02 0.02) = 2.045% kept HA VAL 40 - HN GLY 92 12.500% * 0.4844% (0.20 0.02 0.02) = 0.484% HA HIS+ 5 - HN GLY 92 12.500% * 0.4287% (0.17 0.02 0.02) = 0.429% HA MET 118 - HN GLY 92 12.500% * 0.3777% (0.15 0.02 0.02) = 0.378% 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 (0.95) kept Peak 1028 (4.35, 8.12, 108.56 ppm): 14 chemical-shift based assignments, quality = 0.887, support = 2.49, residual support = 4.91: * O HA1 GLY 26 - HN GLY 26 7.143% * 54.3127% (0.99 10.0 2.51 4.90) = 54.313% kept O HA2 GLY 26 - HN GLY 26 7.143% * 43.5869% (0.79 10.0 2.51 4.90) = 43.587% kept HD3 PRO 52 - HN GLY 26 7.143% * 1.7045% (0.35 1.0 1.76 6.69) = 1.704% kept HA HIS+ 3 - HN GLY 26 7.143% * 0.0540% (0.98 1.0 0.02 0.02) = 0.054% HA VAL 73 - HN GLY 26 7.143% * 0.0539% (0.98 1.0 0.02 0.02) = 0.054% HA MET 1 - HN GLY 26 7.143% * 0.0525% (0.95 1.0 0.02 0.02) = 0.053% HA LYS+ 117 - HN GLY 26 7.143% * 0.0488% (0.89 1.0 0.02 0.02) = 0.049% HB THR 61 - HN GLY 26 7.143% * 0.0374% (0.68 1.0 0.02 0.02) = 0.037% HB3 HIS+ 4 - HN GLY 26 7.143% * 0.0374% (0.68 1.0 0.02 0.02) = 0.037% HA VAL 94 - HN GLY 26 7.143% * 0.0330% (0.60 1.0 0.02 0.02) = 0.033% HA THR 38 - HN GLY 26 7.143% * 0.0265% (0.48 1.0 0.02 0.02) = 0.026% HA LYS+ 60 - HN GLY 26 7.143% * 0.0204% (0.37 1.0 0.02 0.02) = 0.020% HA ALA 37 - HN GLY 26 7.143% * 0.0168% (0.31 1.0 0.02 0.02) = 0.017% HA ASN 57 - HN GLY 26 7.143% * 0.0151% (0.27 1.0 0.02 0.02) = 0.015% Peak 1029 (3.52, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 1.58, residual support = 5.21: HD3 PRO 52 - HN GLY 26 25.000% * 76.3470% (0.90 1.76 6.69) = 76.347% kept HA ILE 48 - HN GLY 26 25.000% * 22.8171% (0.47 1.01 0.42) = 22.817% kept HA1 GLY 30 - HN GLY 26 25.000% * 0.5132% (0.13 0.08 0.02) = 0.513% HB3 SER 69 - HN GLY 26 25.000% * 0.3227% (0.34 0.02 0.02) = 0.323% Peak 1030 (7.60, 8.12, 108.56 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 2.83, residual support = 8.06: * T HN ASP- 25 - HN GLY 26 20.000% * 74.0979% (0.91 10.00 3.55 10.55) = 74.098% kept T HE21 GLN 16 - HN GLY 26 20.000% * 24.0344% (0.73 10.00 0.82 1.01) = 24.034% kept HD21 ASN 15 - HN GLY 26 20.000% * 1.4348% (0.64 1.00 0.55 0.02) = 1.435% kept T HN LYS+ 78 - HN GLY 26 20.000% * 0.3907% (0.48 10.00 0.02 0.02) = 0.391% HD21 ASN 57 - HN GLY 26 20.000% * 0.0422% (0.52 1.00 0.02 0.02) = 0.042% Peak 1031 (7.99, 8.12, 108.56 ppm): 5 chemical-shift based assignments, quality = 0.848, support = 1.03, residual support = 1.26: T HE22 GLN 16 - HN GLY 26 20.000% * 91.4230% (0.90 10.00 0.89 1.01) = 91.423% kept * HN SER 27 - HN GLY 26 20.000% * 8.1400% (0.27 1.00 2.61 4.10) = 8.140% kept HN LEU 43 - HN GLY 26 20.000% * 0.2120% (0.94 1.00 0.02 0.02) = 0.212% HN MET 126 - HN GLY 26 20.000% * 0.1627% (0.72 1.00 0.02 0.02) = 0.163% HN LYS+ 111 - HN GLY 26 20.000% * 0.0623% (0.27 1.00 0.02 0.02) = 0.062% Peak 1032 (4.58, 8.12, 108.56 ppm): 5 chemical-shift based assignments, quality = 0.841, support = 2.79, residual support = 10.4: * O HA ASP- 25 - HN GLY 26 20.000% * 97.4986% (0.86 10.0 2.82 10.55) = 97.499% kept HD3 PRO 52 - HN GLY 26 20.000% * 2.2749% (0.23 1.0 1.76 6.69) = 2.275% kept HA LEU 9 - HN GLY 26 20.000% * 0.1085% (0.95 1.0 0.02 0.02) = 0.108% HA LYS+ 72 - HN GLY 26 20.000% * 0.0900% (0.79 1.0 0.02 0.02) = 0.090% HA HIS+ 6 - HN GLY 26 20.000% * 0.0280% (0.25 1.0 0.02 0.02) = 0.028% Peak 1033 (1.57, 8.12, 108.56 ppm): 12 chemical-shift based assignments, quality = 0.664, support = 0.844, residual support = 1.08: QG2 THR 24 - HN GLY 26 8.333% * 36.7055% (0.56 1.15 0.26) = 36.705% kept HG LEU 17 - HN GLY 26 8.333% * 25.4170% (0.97 0.46 0.11) = 25.417% kept HD3 LYS+ 60 - HN GLY 26 8.333% * 17.3929% (0.99 0.31 0.02) = 17.393% kept HD3 PRO 52 - HN GLY 26 8.333% * 14.2166% (0.14 1.76 6.69) = 14.217% kept HB ILE 19 - HN GLY 26 8.333% * 1.0891% (0.95 0.02 0.02) = 1.089% kept HG3 LYS+ 60 - HN GLY 26 8.333% * 1.0675% (0.94 0.02 0.02) = 1.068% kept HB3 LEU 90 - HN GLY 26 8.333% * 0.9037% (0.79 0.02 0.02) = 0.904% HB3 LEU 9 - HN GLY 26 8.333% * 0.9037% (0.79 0.02 0.02) = 0.904% HB2 PRO 31 - HN GLY 26 8.333% * 0.8625% (0.76 0.02 0.02) = 0.862% HG13 ILE 29 - HN GLY 26 8.333% * 0.7752% (0.68 0.02 0.02) = 0.775% HB3 LYS+ 32 - HN GLY 26 8.333% * 0.3850% (0.34 0.02 0.02) = 0.385% HB3 LEU 23 - HN GLY 26 8.333% * 0.2814% (0.25 0.02 0.02) = 0.281% Peak 1034 (4.08, 8.12, 108.56 ppm): 7 chemical-shift based assignments, quality = 0.569, support = 1.42, residual support = 5.11: HD3 PRO 52 - HN GLY 26 14.286% * 76.2646% (0.54 1.76 6.69) = 76.265% kept HB2 SER 49 - HN GLY 26 14.286% * 19.5154% (0.68 0.36 0.02) = 19.515% kept HA LYS+ 63 - HN GLY 26 14.286% * 1.5799% (0.99 0.02 0.02) = 1.580% kept HA LYS+ 44 - HN GLY 26 14.286% * 1.2323% (0.77 0.02 0.02) = 1.232% kept HA ALA 70 - HN GLY 26 14.286% * 0.7708% (0.48 0.02 0.02) = 0.771% HB3 SER 77 - HN GLY 26 14.286% * 0.3597% (0.22 0.02 0.02) = 0.360% HA VAL 105 - HN GLY 26 14.286% * 0.2773% (0.17 0.02 0.02) = 0.277% 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 = 0.837, support = 4.29, residual support = 11.4: * T HN LYS+ 60 - HN THR 61 33.333% * 97.4467% (0.83 10.00 4.39 11.71) = 97.447% kept HN ASN 57 - HN THR 61 33.333% * 2.4389% (1.00 1.00 0.42 0.02) = 2.439% kept HN LYS+ 32 - HN THR 61 33.333% * 0.1144% (0.98 1.00 0.02 0.02) = 0.114% Peak 1037 (1.84, 7.43, 108.50 ppm): 11 chemical-shift based assignments, quality = 0.878, support = 1.62, residual support = 1.72: HB3 PRO 59 - HN THR 61 9.091% * 37.4268% (1.00 1.94 0.94) = 37.427% kept HB2 PRO 59 - HN THR 61 9.091% * 25.6310% (0.92 1.44 0.94) = 25.631% kept HB2 LYS+ 66 - HN THR 61 9.091% * 23.9127% (0.98 1.26 0.29) = 23.913% kept HD3 PRO 52 - HN THR 61 9.091% * 10.6776% (0.26 2.12 9.87) = 10.678% kept HB VAL 73 - HN THR 61 9.091% * 1.0575% (0.61 0.09 0.02) = 1.058% kept HG3 PRO 112 - HN THR 61 9.091% * 0.3856% (1.00 0.02 0.02) = 0.386% HB3 LYS+ 72 - HN THR 61 9.091% * 0.2654% (0.69 0.02 0.02) = 0.265% HB2 PRO 104 - HN THR 61 9.091% * 0.2500% (0.65 0.02 0.02) = 0.250% HD3 LYS+ 117 - HN THR 61 9.091% * 0.1881% (0.49 0.02 0.02) = 0.188% HD3 LYS+ 72 - HN THR 61 9.091% * 0.1193% (0.31 0.02 0.02) = 0.119% HB2 GLU- 109 - HN THR 61 9.091% * 0.0860% (0.22 0.02 0.02) = 0.086% Peak 1038 (1.10, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 2.82, residual support = 10.5: * QG2 THR 61 - HN THR 61 14.286% * 92.3137% (1.00 3.04 11.40) = 92.314% kept HG LEU 74 - HN THR 61 14.286% * 5.8784% (0.99 0.19 0.28) = 5.878% kept QG2 THR 95 - HN THR 61 14.286% * 0.7550% (0.31 0.08 0.02) = 0.755% QG2 THR 79 - HN THR 61 14.286% * 0.5081% (0.83 0.02 0.02) = 0.508% QG2 THR 96 - HN THR 61 14.286% * 0.3444% (0.57 0.02 0.02) = 0.344% QB ALA 33 - HN THR 61 14.286% * 0.1065% (0.17 0.02 0.02) = 0.107% HG3 LYS+ 32 - HN THR 61 14.286% * 0.0939% (0.15 0.02 0.02) = 0.094% Peak 1039 (2.02, 7.43, 108.50 ppm): 17 chemical-shift based assignments, quality = 0.422, support = 1.3, residual support = 6.28: HD3 PRO 52 - HN THR 61 5.882% * 36.6248% (0.37 2.12 9.87) = 36.625% kept HB VAL 62 - HN THR 61 5.882% * 26.0772% (0.34 1.62 10.18) = 26.077% kept HB3 PRO 112 - HN THR 61 5.882% * 11.1230% (0.99 0.24 0.02) = 11.123% kept HG2 PRO 86 - HN THR 61 5.882% * 8.6308% (0.65 0.28 0.02) = 8.631% kept HG3 PRO 86 - HN THR 61 5.882% * 8.4683% (0.31 0.58 0.02) = 8.468% kept HB3 GLU- 75 - HN THR 61 5.882% * 1.7793% (0.42 0.09 0.02) = 1.779% kept HB2 PRO 112 - HN THR 61 5.882% * 0.9445% (1.00 0.02 0.02) = 0.945% HG2 PRO 116 - HN THR 61 5.882% * 0.9258% (0.98 0.02 0.02) = 0.926% HB2 LYS+ 44 - HN THR 61 5.882% * 0.9258% (0.98 0.02 0.02) = 0.926% HG2 GLU- 64 - HN THR 61 5.882% * 0.8471% (0.90 0.02 0.02) = 0.847% HB3 GLU- 45 - HN THR 61 5.882% * 0.7889% (0.83 0.02 0.02) = 0.789% HB VAL 105 - HN THR 61 5.882% * 0.7218% (0.76 0.02 0.02) = 0.722% HB2 HIS+ 14 - HN THR 61 5.882% * 0.6859% (0.73 0.02 0.02) = 0.686% HB3 GLU- 107 - HN THR 61 5.882% * 0.6488% (0.69 0.02 0.02) = 0.649% HB3 LYS+ 110 - HN THR 61 5.882% * 0.4969% (0.53 0.02 0.02) = 0.497% HB3 GLU- 10 - HN THR 61 5.882% * 0.1654% (0.17 0.02 0.02) = 0.165% HB2 GLU- 45 - HN THR 61 5.882% * 0.1457% (0.15 0.02 0.02) = 0.146% Peak 1040 (4.33, 7.43, 108.50 ppm): 9 chemical-shift based assignments, quality = 0.665, support = 2.87, residual support = 11.1: * O HB THR 61 - HN THR 61 11.111% * 92.5763% (0.69 10.0 2.97 11.40) = 92.576% kept HD3 PRO 52 - HN THR 61 11.111% * 5.3080% (0.37 1.0 2.12 9.87) = 5.308% kept HA PRO 112 - HN THR 61 11.111% * 1.2822% (0.80 1.0 0.24 0.02) = 1.282% kept HA VAL 73 - HN THR 61 11.111% * 0.5618% (0.92 1.0 0.09 0.02) = 0.562% HA VAL 94 - HN THR 61 11.111% * 0.1030% (0.76 1.0 0.02 0.02) = 0.103% HA ILE 29 - HN THR 61 11.111% * 0.0709% (0.53 1.0 0.02 0.02) = 0.071% HA HIS+ 3 - HN THR 61 11.111% * 0.0375% (0.28 1.0 0.02 0.02) = 0.037% HA PRO 104 - HN THR 61 11.111% * 0.0336% (0.25 1.0 0.02 0.02) = 0.034% HA1 GLY 26 - HN THR 61 11.111% * 0.0267% (0.20 1.0 0.02 0.02) = 0.027% Peak 1041 (4.68, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.971, support = 2.83, residual support = 11.3: * O HA THR 61 - HN THR 61 14.286% * 97.7655% (0.99 10.0 2.86 11.40) = 97.766% kept HD3 PRO 52 - HN THR 61 14.286% * 1.9133% (0.18 1.0 2.12 9.87) = 1.913% kept HA ASN 119 - HN THR 61 14.286% * 0.0986% (1.00 1.0 0.02 0.02) = 0.099% HA GLN 16 - HN THR 61 14.286% * 0.0952% (0.96 1.0 0.02 0.56) = 0.095% HA TYR 83 - HN THR 61 14.286% * 0.0754% (0.76 1.0 0.02 0.02) = 0.075% HA ASP- 36 - HN THR 61 14.286% * 0.0274% (0.28 1.0 0.02 0.02) = 0.027% HA LYS+ 120 - HN THR 61 14.286% * 0.0246% (0.25 1.0 0.02 0.02) = 0.025% Peak 1042 (2.29, 7.43, 108.50 ppm): 5 chemical-shift based assignments, quality = 0.69, support = 1.32, residual support = 5.15: HD3 PRO 52 - HN THR 61 20.000% * 52.1268% (0.56 2.12 9.87) = 52.127% kept HB2 PRO 86 - HN THR 61 20.000% * 25.5450% (1.00 0.58 0.02) = 25.545% kept HG3 GLU- 64 - HN THR 61 20.000% * 10.8690% (0.83 0.30 0.02) = 10.869% kept HB3 PRO 86 - HN THR 61 20.000% * 5.8967% (0.45 0.30 0.02) = 5.897% kept HA1 GLY 58 - HN THR 61 20.000% * 5.5626% (0.50 0.25 0.02) = 5.563% kept Peak 1043 (1.45, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.478, support = 1.94, residual support = 10.1: * HB3 LYS+ 60 - HN THR 61 14.286% * 86.1119% (0.49 2.23 11.71) = 86.112% kept HB3 LEU 67 - HN THR 61 14.286% * 6.2233% (0.69 0.11 0.02) = 6.223% kept HG LEU 74 - HN THR 61 14.286% * 4.5587% (0.29 0.19 0.28) = 4.559% kept HD3 LYS+ 113 - HN THR 61 14.286% * 1.4876% (0.25 0.08 0.02) = 1.488% kept HG LEU 90 - HN THR 61 14.286% * 0.8990% (0.57 0.02 0.02) = 0.899% HG3 LYS+ 55 - HN THR 61 14.286% * 0.4415% (0.28 0.02 0.02) = 0.441% QB ALA 70 - HN THR 61 14.286% * 0.2781% (0.17 0.02 0.02) = 0.278% Peak 1044 (0.37, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 1.33, residual support = 2.05: HG13 ILE 48 - HN THR 61 33.333% * 55.3817% (1.00 1.03 2.05) = 55.382% kept QD1 ILE 48 - HN THR 61 33.333% * 25.9863% (0.25 1.93 2.05) = 25.986% kept HG12 ILE 48 - HN THR 61 33.333% * 18.6320% (0.25 1.39 2.05) = 18.632% 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): 7 chemical-shift based assignments, quality = 0.731, support = 1.54, residual support = 2.96: * O HA THR 79 - HN THR 79 14.286% * 53.3332% (1.00 10.0 1.00 1.89) = 53.333% kept O HA LYS+ 78 - HN THR 79 14.286% * 43.8279% (0.41 10.0 2.28 4.44) = 43.828% kept HA LEU 17 - HN THR 79 14.286% * 1.8135% (1.00 1.0 0.34 0.02) = 1.813% kept HD3 PRO 52 - HN THR 79 14.286% * 0.8785% (0.24 1.0 0.67 2.95) = 0.879% HA GLU- 10 - HN THR 79 14.286% * 0.0890% (0.83 1.0 0.02 0.02) = 0.089% HA LYS+ 72 - HN THR 79 14.286% * 0.0364% (0.34 1.0 0.02 0.02) = 0.036% HA VAL 73 - HN THR 79 14.286% * 0.0214% (0.20 1.0 0.02 0.02) = 0.021% Peak 1052 (2.14, 9.03, 108.30 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 2.37, residual support = 3.95: * HB3 LYS+ 78 - HN THR 79 11.111% * 81.3661% (0.92 2.80 4.44) = 81.366% kept HD3 PRO 52 - HN THR 79 11.111% * 9.4525% (0.45 0.67 2.95) = 9.452% kept HG3 GLN 16 - HN THR 79 11.111% * 3.6408% (0.15 0.75 1.55) = 3.641% kept HB3 GLU- 75 - HN THR 79 11.111% * 2.8899% (0.73 0.13 0.02) = 2.890% kept HA1 GLY 58 - HN THR 79 11.111% * 0.6368% (0.24 0.09 0.02) = 0.637% HG3 GLN 102 - HN THR 79 11.111% * 0.6292% (1.00 0.02 0.02) = 0.629% HB2 ASP- 28 - HN THR 79 11.111% * 0.5952% (0.94 0.02 0.02) = 0.595% HB VAL 47 - HN THR 79 11.111% * 0.5952% (0.94 0.02 0.02) = 0.595% HG2 PRO 104 - HN THR 79 11.111% * 0.1942% (0.31 0.02 0.02) = 0.194% Peak 1053 (2.36, 9.03, 108.30 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 0.496, residual support = 2.1: HD3 PRO 52 - HN THR 79 16.667% * 70.9119% (0.60 0.67 2.95) = 70.912% kept HG2 GLU- 18 - HN THR 79 16.667% * 12.3066% (0.90 0.08 0.02) = 12.307% kept HA1 GLY 58 - HN THR 79 16.667% * 9.3347% (0.63 0.09 0.02) = 9.335% kept HB2 CYS 121 - HN THR 79 16.667% * 3.2183% (0.92 0.02 0.02) = 3.218% kept HG3 GLU- 50 - HN THR 79 16.667% * 2.5316% (0.73 0.02 0.02) = 2.532% kept HB2 HIS+ 3 - HN THR 79 16.667% * 1.6970% (0.49 0.02 0.02) = 1.697% kept Peak 1054 (1.62, 9.03, 108.30 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 2.14, residual support = 3.67: * HG3 LYS+ 78 - HN THR 79 8.333% * 80.2886% (0.99 2.58 4.44) = 80.289% kept HB3 LEU 17 - HN THR 79 8.333% * 9.6423% (0.73 0.42 0.02) = 9.642% kept HD3 PRO 52 - HN THR 79 8.333% * 3.3899% (0.16 0.67 2.95) = 3.390% kept HD2 LYS+ 120 - HN THR 79 8.333% * 3.0991% (0.69 0.14 0.02) = 3.099% kept HG2 LYS+ 110 - HN THR 79 8.333% * 0.5624% (0.90 0.02 0.02) = 0.562% HG3 LYS+ 110 - HN THR 79 8.333% * 0.5440% (0.87 0.02 0.02) = 0.544% HB ILE 100 - HN THR 79 8.333% * 0.5238% (0.83 0.02 0.02) = 0.524% HG12 ILE 101 - HN THR 79 8.333% * 0.5022% (0.80 0.02 0.02) = 0.502% HB2 LEU 67 - HN THR 79 8.333% * 0.5022% (0.80 0.02 0.02) = 0.502% HG LEU 23 - HN THR 79 8.333% * 0.4554% (0.73 0.02 0.02) = 0.455% HD3 LYS+ 32 - HN THR 79 8.333% * 0.3804% (0.61 0.02 0.02) = 0.380% HB3 LYS+ 32 - HN THR 79 8.333% * 0.1098% (0.17 0.02 0.02) = 0.110% Peak 1055 (7.54, 9.03, 108.30 ppm): 4 chemical-shift based assignments, quality = 0.77, support = 1.25, residual support = 1.74: T HE21 GLN 16 - HN THR 79 25.000% * 64.4694% (0.86 10.00 1.36 1.55) = 64.469% kept T HN ASP- 82 - HN THR 79 25.000% * 35.4694% (0.61 10.00 1.06 2.09) = 35.469% kept HD22 ASN 119 - HN THR 79 25.000% * 0.0306% (0.28 1.00 0.02 0.02) = 0.031% HN VAL 65 - HN THR 79 25.000% * 0.0306% (0.28 1.00 0.02 0.02) = 0.031% Reference assignment not found: HN LYS+ 78 - HN THR 79 Peak 1056 (1.10, 9.03, 108.30 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 1.63, residual support = 1.65: * QG2 THR 79 - HN THR 79 20.000% * 87.0602% (0.94 1.86 1.89) = 87.060% kept HG LEU 74 - HN THR 79 20.000% * 6.9139% (0.99 0.14 0.02) = 6.914% kept QG2 THR 61 - HN THR 79 20.000% * 3.8040% (0.94 0.08 0.02) = 3.804% kept QG2 THR 95 - HN THR 79 20.000% * 1.8150% (0.45 0.08 0.02) = 1.815% kept QG2 THR 96 - HN THR 79 20.000% * 0.4069% (0.41 0.02 0.02) = 0.407% Peak 1057 (1.36, 9.03, 108.30 ppm): 11 chemical-shift based assignments, quality = 0.627, support = 0.86, residual support = 0.49: QG2 THR 39 - HN THR 79 9.091% * 29.8312% (0.53 1.39 1.43) = 29.831% kept HB3 LYS+ 20 - HN THR 79 9.091% * 28.8167% (0.76 0.92 0.14) = 28.817% kept HG13 ILE 19 - HN THR 79 9.091% * 15.6237% (0.92 0.42 0.02) = 15.624% kept HB2 LYS+ 20 - HN THR 79 9.091% * 12.6610% (0.45 0.69 0.14) = 12.661% kept HB2 LEU 17 - HN THR 79 9.091% * 5.7159% (0.41 0.34 0.02) = 5.716% kept HG LEU 74 - HN THR 79 9.091% * 3.0544% (0.53 0.14 0.02) = 3.054% kept HB2 LYS+ 120 - HN THR 79 9.091% * 1.9467% (0.49 0.10 0.02) = 1.947% kept QB ALA 91 - HN THR 79 9.091% * 0.8155% (1.00 0.02 0.02) = 0.816% HG3 ARG+ 22 - HN THR 79 9.091% * 0.7714% (0.94 0.02 0.02) = 0.771% HG3 LYS+ 20 - HN THR 79 9.091% * 0.5602% (0.69 0.02 0.14) = 0.560% QB ALA 11 - HN THR 79 9.091% * 0.2033% (0.25 0.02 0.02) = 0.203% 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): 15 chemical-shift based assignments, quality = 0.388, support = 2.5, residual support = 8.25: O HA1 GLY 58 - HN GLY 58 6.667% * 72.0738% (0.34 10.0 2.66 9.55) = 72.074% kept HD3 PRO 52 - HN GLY 58 6.667% * 15.9535% (0.49 1.0 3.06 6.47) = 15.953% kept HB2 GLU- 50 - HN GLY 58 6.667% * 5.4848% (0.79 1.0 0.65 0.10) = 5.485% kept HB3 PRO 52 - HN GLY 58 6.667% * 5.1262% (0.44 1.0 1.08 6.47) = 5.126% kept HG3 GLU- 54 - HN GLY 58 6.667% * 0.2036% (0.95 1.0 0.02 0.02) = 0.204% HG3 MET 126 - HN GLY 58 6.667% * 0.1995% (0.94 1.0 0.02 0.02) = 0.200% HG3 GLU- 109 - HN GLY 58 6.667% * 0.1892% (0.89 1.0 0.02 0.02) = 0.189% HB2 LYS+ 113 - HN GLY 58 6.667% * 0.1830% (0.86 1.0 0.02 0.02) = 0.183% HG3 GLU- 107 - HN GLY 58 6.667% * 0.1612% (0.76 1.0 0.02 0.02) = 0.161% HG2 MET 126 - HN GLY 58 6.667% * 0.1449% (0.68 1.0 0.02 0.02) = 0.145% HG3 MET 118 - HN GLY 58 6.667% * 0.1194% (0.56 1.0 0.02 0.02) = 0.119% HG3 GLU- 75 - HN GLY 58 6.667% * 0.0526% (0.25 1.0 0.02 0.02) = 0.053% HB3 PRO 104 - HN GLY 58 6.667% * 0.0417% (0.20 1.0 0.02 0.02) = 0.042% HG2 GLN 16 - HN GLY 58 6.667% * 0.0369% (0.17 1.0 0.02 1.21) = 0.037% HB3 GLU- 75 - HN GLY 58 6.667% * 0.0296% (0.14 1.0 0.02 0.02) = 0.030% Peak 1062 (2.78, 8.24, 106.55 ppm): 10 chemical-shift based assignments, quality = 0.799, support = 2.36, residual support = 9.27: O HA1 GLY 58 - HN GLY 58 10.000% * 60.7110% (0.89 10.0 2.66 9.55) = 60.711% kept O HA2 GLY 58 - HN GLY 58 10.000% * 22.7738% (0.48 10.0 1.38 9.55) = 22.774% kept HD3 PRO 52 - HN GLY 58 10.000% * 9.1913% (0.88 1.0 3.06 6.47) = 9.191% kept * HB3 ASN 57 - HN GLY 58 10.000% * 7.0699% (0.99 1.0 2.09 9.93) = 7.070% kept HB2 ASN 119 - HN GLY 58 10.000% * 0.0676% (0.99 1.0 0.02 0.02) = 0.068% HB3 ASN 89 - HN GLY 58 10.000% * 0.0640% (0.94 1.0 0.02 0.02) = 0.064% HB2 LEU 90 - HN GLY 58 10.000% * 0.0437% (0.64 1.0 0.02 0.02) = 0.044% HB3 ASN 15 - HN GLY 58 10.000% * 0.0383% (0.56 1.0 0.02 0.02) = 0.038% HE3 LYS+ 32 - HN GLY 58 10.000% * 0.0254% (0.37 1.0 0.02 0.11) = 0.025% HE3 LYS+ 111 - HN GLY 58 10.000% * 0.0151% (0.22 1.0 0.02 0.02) = 0.015% Peak 1063 (4.38, 8.24, 106.55 ppm): 14 chemical-shift based assignments, quality = 0.943, support = 1.75, residual support = 9.17: * O HA ASN 57 - HN GLY 58 7.143% * 87.1828% (0.99 10.0 1.74 9.93) = 87.183% kept HA TRP 51 - HN GLY 58 7.143% * 5.4569% (0.94 1.0 1.15 3.15) = 5.457% kept HD3 PRO 52 - HN GLY 58 7.143% * 5.2009% (0.34 1.0 3.06 6.47) = 5.201% kept HA LYS+ 60 - HN GLY 58 7.143% * 1.5377% (0.95 1.0 0.32 0.17) = 1.538% kept HA VAL 73 - HN GLY 58 7.143% * 0.0997% (0.98 1.0 0.02 0.02) = 0.100% HA ALA 37 - HN GLY 58 7.143% * 0.0994% (0.98 1.0 0.02 0.02) = 0.099% HA THR 38 - HN GLY 58 7.143% * 0.0899% (0.89 1.0 0.02 0.02) = 0.090% HB3 HIS+ 4 - HN GLY 58 7.143% * 0.0728% (0.72 1.0 0.02 0.02) = 0.073% HA SER 88 - HN GLY 58 7.143% * 0.0649% (0.64 1.0 0.02 0.02) = 0.065% HA2 GLY 26 - HN GLY 58 7.143% * 0.0608% (0.60 1.0 0.02 0.02) = 0.061% HA LYS+ 117 - HN GLY 58 7.143% * 0.0488% (0.48 1.0 0.02 0.02) = 0.049% HA MET 1 - HN GLY 58 7.143% * 0.0376% (0.37 1.0 0.02 0.02) = 0.038% HA1 GLY 26 - HN GLY 58 7.143% * 0.0279% (0.27 1.0 0.02 0.02) = 0.028% HA HIS+ 3 - HN GLY 58 7.143% * 0.0198% (0.20 1.0 0.02 0.02) = 0.020% Peak 1064 (8.81, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.903, support = 2.25, residual support = 9.54: * T HN ASN 57 - HN GLY 58 25.000% * 96.0428% (0.91 10.00 2.31 9.93) = 96.043% kept HN LYS+ 60 - HN GLY 58 25.000% * 2.8998% (0.60 1.00 0.92 0.17) = 2.900% kept HN LYS+ 32 - HN GLY 58 25.000% * 1.0315% (0.83 1.00 0.24 0.11) = 1.032% kept HN SER 69 - HN GLY 58 25.000% * 0.0259% (0.25 1.00 0.02 0.02) = 0.026% Peak 1065 (1.73, 8.24, 106.55 ppm): 7 chemical-shift based assignments, quality = 0.585, support = 1.7, residual support = 3.11: HD3 PRO 52 - HN GLY 58 14.286% * 46.0633% (0.21 3.06 6.47) = 46.063% kept HB3 GLU- 50 - HN GLY 58 14.286% * 45.0072% (0.97 0.63 0.10) = 45.007% kept HB2 GLN 16 - HN GLY 58 14.286% * 6.8594% (0.64 0.15 1.21) = 6.859% kept HB ILE 48 - HN GLY 58 14.286% * 1.2084% (0.83 0.02 0.02) = 1.208% kept HB VAL 94 - HN GLY 58 14.286% * 0.3221% (0.22 0.02 0.02) = 0.322% HB2 HIS+ 7 - HN GLY 58 14.286% * 0.2863% (0.20 0.02 0.02) = 0.286% HB2 ARG+ 84 - HN GLY 58 14.286% * 0.2534% (0.17 0.02 0.02) = 0.253% Peak 1066 (9.49, 8.24, 106.55 ppm): 3 chemical-shift based assignments, quality = 0.716, support = 2.47, residual support = 2.91: HE1 TRP 51 - HN GLY 58 33.333% * 92.6453% (0.76 2.63 3.15) = 92.645% kept HN HIS+ 98 - HN GLY 58 33.333% * 6.4350% (0.25 0.56 0.02) = 6.435% kept HN ALA 70 - HN GLY 58 33.333% * 0.9197% (0.99 0.02 0.02) = 0.920% Peak 1067 (2.90, 8.24, 106.55 ppm): 5 chemical-shift based assignments, quality = 0.736, support = 2.7, residual support = 8.92: O HA1 GLY 58 - HN GLY 58 20.000% * 81.9801% (0.69 10.0 2.66 9.55) = 81.980% kept HD3 PRO 52 - HN GLY 58 20.000% * 16.8482% (0.93 1.0 3.06 6.47) = 16.848% kept HB2 HIS+ 98 - HN GLY 58 20.000% * 1.1354% (0.99 1.0 0.19 0.02) = 1.135% kept HE3 LYS+ 60 - HN GLY 58 20.000% * 0.0205% (0.17 1.0 0.02 0.17) = 0.020% HG3 MET 97 - HN GLY 58 20.000% * 0.0158% (0.13 1.0 0.02 0.02) = 0.016% 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): 10 chemical-shift based assignments, quality = 0.471, support = 2.76, residual support = 10.2: O HA1 GLY 71 - HN GLY 71 10.000% * 81.3550% (0.41 10.0 3.12 12.29) = 81.355% kept HB2 SER 69 - HN GLY 71 10.000% * 8.9596% (0.60 1.0 1.49 1.19) = 8.960% kept HA VAL 62 - HN GLY 71 10.000% * 8.9569% (0.94 1.0 0.96 0.56) = 8.957% kept HD3 PRO 52 - HN GLY 71 10.000% * 0.1874% (0.94 1.0 0.02 0.02) = 0.187% HA VAL 80 - HN GLY 71 10.000% * 0.1717% (0.86 1.0 0.02 0.02) = 0.172% HB THR 79 - HN GLY 71 10.000% * 0.1280% (0.64 1.0 0.02 0.02) = 0.128% HA THR 39 - HN GLY 71 10.000% * 0.0814% (0.41 1.0 0.02 0.02) = 0.081% HD3 PRO 31 - HN GLY 71 10.000% * 0.0743% (0.37 1.0 0.02 0.02) = 0.074% HB3 PRO 31 - HN GLY 71 10.000% * 0.0441% (0.22 1.0 0.02 0.02) = 0.044% HA ILE 48 - HN GLY 71 10.000% * 0.0416% (0.21 1.0 0.02 0.02) = 0.042% 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): 9 chemical-shift based assignments, quality = 0.827, support = 2.94, residual support = 15.3: * O HA ALA 70 - HN GLY 71 11.111% * 99.4583% (0.83 10.0 2.95 15.41) = 99.458% kept HA VAL 105 - HN GLY 71 11.111% * 0.1188% (0.99 1.0 0.02 0.02) = 0.119% HA THR 46 - HN GLY 71 11.111% * 0.1033% (0.86 1.0 0.02 0.02) = 0.103% HA LYS+ 44 - HN GLY 71 11.111% * 0.0781% (0.65 1.0 0.02 0.02) = 0.078% HB THR 106 - HN GLY 71 11.111% * 0.0770% (0.64 1.0 0.02 0.02) = 0.077% HA ARG+ 53 - HN GLY 71 11.111% * 0.0626% (0.52 1.0 0.02 0.02) = 0.063% HD3 PRO 52 - HN GLY 71 11.111% * 0.0626% (0.52 1.0 0.02 0.02) = 0.063% HA LYS+ 63 - HN GLY 71 11.111% * 0.0209% (0.17 1.0 0.02 0.02) = 0.021% HD2 PRO 59 - HN GLY 71 11.111% * 0.0184% (0.15 1.0 0.02 0.02) = 0.018% Peak 1074 (0.66, 8.37, 103.40 ppm): 4 chemical-shift based assignments, quality = 0.435, support = 1.45, residual support = 1.14: QG1 VAL 62 - HN GLY 71 25.000% * 37.0347% (0.76 0.89 0.56) = 37.035% kept HG12 ILE 19 - HN GLY 71 25.000% * 29.3905% (0.28 1.95 1.75) = 29.390% kept QD1 ILE 19 - HN GLY 71 25.000% * 21.6418% (0.20 2.02 1.75) = 21.642% kept QG2 VAL 94 - HN GLY 71 25.000% * 11.9329% (0.25 0.88 0.30) = 11.933% kept Peak 1075 (1.47, 8.37, 103.40 ppm): 4 chemical-shift based assignments, quality = 0.636, support = 3.45, residual support = 15.2: QB ALA 70 - HN GLY 71 25.000% * 98.7599% (0.64 3.49 15.41) = 98.760% kept HB3 LEU 67 - HN GLY 71 25.000% * 0.8729% (0.99 0.02 0.02) = 0.873% HG LEU 74 - HN GLY 71 25.000% * 0.2323% (0.26 0.02 0.02) = 0.232% HG3 PRO 52 - HN GLY 71 25.000% * 0.1350% (0.15 0.02 0.02) = 0.135% Peak 1076 (7.96, 8.37, 103.40 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 3.12, residual support = 8.86: * HN LYS+ 72 - HN GLY 71 33.333% * 81.1949% (0.96 3.67 10.91) = 81.195% kept HE22 GLN 16 - HN GLY 71 33.333% * 16.9769% (0.98 0.75 0.02) = 16.977% kept HN LEU 43 - HN GLY 71 33.333% * 1.8283% (0.25 0.32 0.02) = 1.828% kept Peak 1077 (9.50, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.936, support = 3.44, residual support = 15.3: * HN ALA 70 - HN GLY 71 50.000% * 99.4260% (0.94 3.46 15.41) = 99.426% kept HE1 TRP 51 - HN GLY 71 50.000% * 0.5740% (0.94 0.02 0.02) = 0.574% Peak 1078 (4.90, 8.37, 103.40 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 1.55, residual support = 1.25: HA SER 69 - HN GLY 71 20.000% * 79.0643% (0.45 1.79 1.19) = 79.064% kept HA ILE 19 - HN GLY 71 20.000% * 17.6692% (0.25 0.72 1.75) = 17.669% kept HA GLN 102 - HN GLY 71 20.000% * 1.1925% (0.60 0.02 0.02) = 1.193% kept HA ALA 33 - HN GLY 71 20.000% * 1.1925% (0.60 0.02 0.02) = 1.193% kept HA HIS+ 98 - HN GLY 71 20.000% * 0.8815% (0.45 0.02 0.02) = 0.881% 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 (0.89) kept Peak 1091 (4.78, 9.36, 115.05 ppm): 6 chemical-shift based assignments, quality = 0.878, support = 1.5, residual support = 1.02: HA PRO 116 - HN THR 24 16.667% * 27.3071% (0.96 1.58 0.46) = 27.307% kept HA ASN 15 - HN THR 24 16.667% * 26.4782% (0.95 1.55 0.45) = 26.478% kept HA ASP- 115 - HN THR 24 16.667% * 24.2941% (0.89 1.51 0.56) = 24.294% kept HA LYS+ 113 - HN THR 24 16.667% * 14.7430% (0.94 0.88 0.51) = 14.743% kept HD3 PRO 52 - HN THR 24 16.667% * 6.3232% (0.14 2.51 8.96) = 6.323% kept HA GLU- 107 - HN THR 24 16.667% * 0.8543% (0.15 0.32 0.02) = 0.854% Peak 1092 (1.54, 9.36, 115.05 ppm): 12 chemical-shift based assignments, quality = 0.871, support = 3.01, residual support = 8.03: * HB3 LEU 23 - HN THR 24 8.333% * 50.4086% (0.97 2.92 8.05) = 50.409% kept QG2 THR 24 - HN THR 24 8.333% * 47.0602% (0.81 3.26 8.44) = 47.060% kept HG LEU 17 - HN THR 24 8.333% * 1.1015% (0.17 0.36 0.02) = 1.102% kept QG2 VAL 80 - HN THR 24 8.333% * 0.2885% (0.81 0.02 0.02) = 0.289% HG13 ILE 29 - HN THR 24 8.333% * 0.2508% (0.70 0.02 0.02) = 0.251% HB3 LEU 90 - HN THR 24 8.333% * 0.2095% (0.59 0.02 0.02) = 0.210% HB3 LEU 9 - HN THR 24 8.333% * 0.2095% (0.59 0.02 0.02) = 0.210% HG LEU 9 - HN THR 24 8.333% * 0.1956% (0.55 0.02 0.02) = 0.196% HG LEU 43 - HN THR 24 8.333% * 0.0960% (0.27 0.02 0.02) = 0.096% HD3 LYS+ 60 - HN THR 24 8.333% * 0.0769% (0.22 0.02 0.02) = 0.077% HB ILE 19 - HN THR 24 8.333% * 0.0533% (0.15 0.02 0.02) = 0.053% HG LEU 74 - HN THR 24 8.333% * 0.0495% (0.14 0.02 0.02) = 0.049% Peak 1093 (1.72, 9.36, 115.05 ppm): 4 chemical-shift based assignments, quality = 0.625, support = 1.4, residual support = 5.06: HB2 GLN 16 - HN THR 24 25.000% * 53.1177% (0.97 0.64 2.43) = 53.118% kept HD3 PRO 52 - HN THR 24 25.000% * 41.9948% (0.20 2.51 8.96) = 41.995% kept HB3 GLU- 50 - HN THR 24 25.000% * 3.3562% (0.47 0.08 0.02) = 3.356% kept HB ILE 48 - HN THR 24 25.000% * 1.5313% (0.89 0.02 0.02) = 1.531% kept Peak 1094 (4.09, 9.36, 115.05 ppm): 8 chemical-shift based assignments, quality = 0.517, support = 2.31, residual support = 8.22: HD3 PRO 52 - HN THR 24 12.500% * 91.6862% (0.52 2.51 8.96) = 91.686% kept HB2 SER 49 - HN THR 24 12.500% * 3.9564% (0.33 0.17 0.02) = 3.956% kept HA ALA 70 - HN THR 24 12.500% * 1.1313% (0.81 0.02 0.02) = 1.131% kept HA LYS+ 63 - HN THR 24 12.500% * 1.0846% (0.78 0.02 0.02) = 1.085% kept HA LYS+ 44 - HN THR 24 12.500% * 1.0006% (0.72 0.02 0.02) = 1.001% kept HA VAL 105 - HN THR 24 12.500% * 0.6072% (0.43 0.02 0.02) = 0.607% HA THR 46 - HN THR 24 12.500% * 0.3016% (0.22 0.02 0.02) = 0.302% HB3 SER 77 - HN THR 24 12.500% * 0.2321% (0.17 0.02 0.02) = 0.232% Peak 1095 (1.91, 9.36, 115.05 ppm): 14 chemical-shift based assignments, quality = 0.746, support = 3.2, residual support = 7.46: HB2 LEU 23 - HN THR 24 7.143% * 73.7057% (0.92 3.74 8.05) = 73.706% kept HD3 PRO 52 - HN THR 24 7.143% * 15.8188% (0.29 2.51 8.96) = 15.819% kept HB2 PRO 116 - HN THR 24 7.143% * 3.9704% (0.43 0.43 0.46) = 3.970% kept HB3 GLN 16 - HN THR 24 7.143% * 3.5393% (0.19 0.86 2.43) = 3.539% kept HD3 LYS+ 63 - HN THR 24 7.143% * 0.4126% (0.96 0.02 0.02) = 0.413% HB3 GLU- 56 - HN THR 24 7.143% * 0.4017% (0.94 0.02 0.02) = 0.402% HB3 GLN 102 - HN THR 24 7.143% * 0.3733% (0.87 0.02 0.02) = 0.373% HB3 GLU- 54 - HN THR 24 7.143% * 0.3611% (0.84 0.02 0.02) = 0.361% HB3 PRO 35 - HN THR 24 7.143% * 0.3611% (0.84 0.02 0.02) = 0.361% HB ILE 29 - HN THR 24 7.143% * 0.3023% (0.70 0.02 0.02) = 0.302% HB3 MET 118 - HN THR 24 7.143% * 0.3023% (0.70 0.02 0.02) = 0.302% HB3 CYS 123 - HN THR 24 7.143% * 0.2026% (0.47 0.02 0.02) = 0.203% HG2 PRO 112 - HN THR 24 7.143% * 0.1562% (0.36 0.02 0.02) = 0.156% HB2 GLU- 75 - HN THR 24 7.143% * 0.0927% (0.22 0.02 0.02) = 0.093% Peak 1096 (4.42, 9.36, 115.05 ppm): 9 chemical-shift based assignments, quality = 0.747, support = 2.7, residual support = 8.43: O HB THR 24 - HN THR 24 11.111% * 52.0375% (0.81 10.0 2.05 8.44) = 52.037% kept * O HA THR 24 - HN THR 24 11.111% * 45.2392% (0.70 10.0 3.47 8.44) = 45.239% kept HD3 PRO 52 - HN THR 24 11.111% * 2.4399% (0.30 1.0 2.51 8.96) = 2.440% kept HA CYS 121 - HN THR 24 11.111% * 0.0589% (0.92 1.0 0.02 0.02) = 0.059% HA LYS+ 66 - HN THR 24 11.111% * 0.0589% (0.92 1.0 0.02 0.02) = 0.059% HA LYS+ 111 - HN THR 24 11.111% * 0.0540% (0.84 1.0 0.02 0.02) = 0.054% HA VAL 73 - HN THR 24 11.111% * 0.0530% (0.83 1.0 0.02 0.02) = 0.053% HA HIS+ 14 - HN THR 24 11.111% * 0.0476% (0.74 1.0 0.02 0.02) = 0.048% HA VAL 99 - HN THR 24 11.111% * 0.0109% (0.17 1.0 0.02 0.02) = 0.011% Peak 1097 (7.60, 9.36, 115.05 ppm): 5 chemical-shift based assignments, quality = 0.834, support = 3.42, residual support = 5.84: * T HN ASP- 25 - HN THR 24 20.000% * 56.3352% (0.94 10.00 4.16 8.52) = 56.335% kept T HE21 GLN 16 - HN THR 24 20.000% * 42.5796% (0.71 10.00 2.52 2.43) = 42.580% kept HD21 ASN 15 - HN THR 24 20.000% * 1.0259% (0.55 1.00 0.62 0.45) = 1.026% kept HD21 ASN 57 - HN THR 24 20.000% * 0.0354% (0.59 1.00 0.02 0.02) = 0.035% HN LYS+ 78 - HN THR 24 20.000% * 0.0240% (0.40 1.00 0.02 0.02) = 0.024% Peak 1098 (4.27, 8.43, 123.78 ppm): 36 chemical-shift based assignments, quality = 0.91, support = 1.98, residual support = 20.7: * O HA PRO 52 - HN ARG+ 53 2.778% * 88.1589% (0.99 10.0 1.73 21.15) = 88.159% kept HD3 PRO 52 - HN ARG+ 53 2.778% * 9.6503% (0.40 1.0 4.66 21.15) = 9.650% kept HA PRO 52 - HN CYS 123 2.778% * 0.1026% (1.00 1.0 0.02 0.02) = 0.103% HD3 PRO 59 - HN CYS 123 2.778% * 0.1026% (1.00 1.0 0.02 0.02) = 0.103% HA SER 85 - HN CYS 123 2.778% * 0.1026% (1.00 1.0 0.02 0.02) = 0.103% HA ALA 91 - HN CYS 123 2.778% * 0.1023% (0.99 1.0 0.02 0.02) = 0.102% HD3 PRO 59 - HN ARG+ 53 2.778% * 0.1018% (0.99 1.0 0.02 0.02) = 0.102% HA SER 85 - HN ARG+ 53 2.778% * 0.1018% (0.99 1.0 0.02 0.02) = 0.102% HA VAL 65 - HN CYS 123 2.778% * 0.1017% (0.99 1.0 0.02 0.02) = 0.102% HA ALA 91 - HN ARG+ 53 2.778% * 0.1016% (0.99 1.0 0.02 0.02) = 0.102% HA VAL 65 - HN ARG+ 53 2.778% * 0.1009% (0.98 1.0 0.02 0.02) = 0.101% HA ARG+ 84 - HN CYS 123 2.778% * 0.1005% (0.98 1.0 0.02 0.02) = 0.101% HA ARG+ 84 - HN ARG+ 53 2.778% * 0.0998% (0.97 1.0 0.02 0.02) = 0.100% HA GLU- 75 - HN CYS 123 2.778% * 0.0784% (0.76 1.0 0.02 0.02) = 0.078% HA GLU- 75 - HN ARG+ 53 2.778% * 0.0778% (0.76 1.0 0.02 0.02) = 0.078% HA THR 106 - HN CYS 123 2.778% * 0.0745% (0.72 1.0 0.02 0.02) = 0.074% HA THR 106 - HN ARG+ 53 2.778% * 0.0740% (0.72 1.0 0.02 0.02) = 0.074% HA VAL 73 - HN CYS 123 2.778% * 0.0662% (0.64 1.0 0.02 0.02) = 0.066% HA VAL 73 - HN ARG+ 53 2.778% * 0.0658% (0.64 1.0 0.02 0.02) = 0.066% HA GLU- 18 - HN CYS 123 2.778% * 0.0622% (0.60 1.0 0.02 0.02) = 0.062% HA GLU- 18 - HN ARG+ 53 2.778% * 0.0618% (0.60 1.0 0.02 0.02) = 0.062% HA GLU- 56 - HN CYS 123 2.778% * 0.0540% (0.52 1.0 0.02 0.02) = 0.054% HA LEU 90 - HN CYS 123 2.778% * 0.0540% (0.52 1.0 0.02 0.02) = 0.054% HA GLU- 56 - HN ARG+ 53 2.778% * 0.0536% (0.52 1.0 0.02 0.02) = 0.054% HA LEU 90 - HN ARG+ 53 2.778% * 0.0536% (0.52 1.0 0.02 0.02) = 0.054% HA2 GLY 114 - HN CYS 123 2.778% * 0.0422% (0.41 1.0 0.02 0.02) = 0.042% HA2 GLY 114 - HN ARG+ 53 2.778% * 0.0419% (0.41 1.0 0.02 0.02) = 0.042% HD3 PRO 52 - HN CYS 123 2.778% * 0.0417% (0.40 1.0 0.02 0.02) = 0.042% HA HIS+ 4 - HN CYS 123 2.778% * 0.0317% (0.31 1.0 0.02 0.02) = 0.032% HA HIS+ 4 - HN ARG+ 53 2.778% * 0.0314% (0.30 1.0 0.02 1.15) = 0.031% HA LYS+ 108 - HN CYS 123 2.778% * 0.0203% (0.20 1.0 0.02 0.02) = 0.020% HA LYS+ 108 - HN ARG+ 53 2.778% * 0.0202% (0.20 1.0 0.02 0.02) = 0.020% HA PRO 59 - HN CYS 123 2.778% * 0.0180% (0.17 1.0 0.02 0.02) = 0.018% HA PRO 59 - HN ARG+ 53 2.778% * 0.0178% (0.17 1.0 0.02 0.02) = 0.018% HA PRO 104 - HN CYS 123 2.778% * 0.0158% (0.15 1.0 0.02 0.02) = 0.016% HA PRO 104 - HN ARG+ 53 2.778% * 0.0157% (0.15 1.0 0.02 0.02) = 0.016% Peak 1099 (1.90, 8.43, 123.78 ppm): 26 chemical-shift based assignments, quality = 0.88, support = 1.43, residual support = 5.46: * O HB3 CYS 123 - HN CYS 123 3.846% * 77.1218% (1.00 10.0 1.00 1.85) = 77.122% kept HD3 PRO 52 - HN ARG+ 53 3.846% * 10.4388% (0.29 1.0 4.66 21.15) = 10.439% kept HB3 GLU- 54 - HN ARG+ 53 3.846% * 10.4129% (0.79 1.0 1.70 17.54) = 10.413% kept HB3 CYS 123 - HN ARG+ 53 3.846% * 0.1531% (0.99 1.0 0.02 0.02) = 0.153% HB3 MET 118 - HN CYS 123 3.846% * 0.1424% (0.92 1.0 0.02 0.02) = 0.142% HB3 MET 118 - HN ARG+ 53 3.846% * 0.1414% (0.91 1.0 0.02 0.02) = 0.141% HB3 GLN 16 - HN CYS 123 3.846% * 0.1288% (0.83 1.0 0.02 0.02) = 0.129% HB3 GLN 16 - HN ARG+ 53 3.846% * 0.1279% (0.83 1.0 0.02 0.15) = 0.128% HB3 GLU- 54 - HN CYS 123 3.846% * 0.1235% (0.80 1.0 0.02 0.02) = 0.124% HB3 GLN 102 - HN CYS 123 3.846% * 0.1179% (0.76 1.0 0.02 0.02) = 0.118% HB3 GLN 102 - HN ARG+ 53 3.846% * 0.1170% (0.76 1.0 0.02 0.02) = 0.117% HB2 GLU- 10 - HN CYS 123 3.846% * 0.1060% (0.68 1.0 0.02 0.02) = 0.106% HB2 GLU- 10 - HN ARG+ 53 3.846% * 0.1052% (0.68 1.0 0.02 0.02) = 0.105% HD3 LYS+ 63 - HN CYS 123 3.846% * 0.0873% (0.56 1.0 0.02 0.02) = 0.087% HD3 LYS+ 63 - HN ARG+ 53 3.846% * 0.0867% (0.56 1.0 0.02 0.02) = 0.087% HG3 LYS+ 120 - HN CYS 123 3.846% * 0.0751% (0.48 1.0 0.02 0.02) = 0.075% HG3 LYS+ 120 - HN ARG+ 53 3.846% * 0.0745% (0.48 1.0 0.02 0.02) = 0.075% HB3 ARG+ 84 - HN CYS 123 3.846% * 0.0634% (0.41 1.0 0.02 0.02) = 0.063% HB3 ARG+ 84 - HN ARG+ 53 3.846% * 0.0630% (0.41 1.0 0.02 0.02) = 0.063% HB3 GLU- 56 - HN CYS 123 3.846% * 0.0526% (0.34 1.0 0.02 0.02) = 0.053% HB3 GLU- 56 - HN ARG+ 53 3.846% * 0.0522% (0.34 1.0 0.02 0.02) = 0.052% HB2 LEU 23 - HN CYS 123 3.846% * 0.0476% (0.31 1.0 0.02 0.02) = 0.048% HB2 LEU 23 - HN ARG+ 53 3.846% * 0.0473% (0.30 1.0 0.02 0.02) = 0.047% HD3 PRO 52 - HN CYS 123 3.846% * 0.0451% (0.29 1.0 0.02 0.02) = 0.045% HB3 PRO 35 - HN CYS 123 3.846% * 0.0343% (0.22 1.0 0.02 0.02) = 0.034% HB3 PRO 35 - HN ARG+ 53 3.846% * 0.0341% (0.22 1.0 0.02 0.02) = 0.034% Peak 1100 (4.12, 8.43, 123.78 ppm): 20 chemical-shift based assignments, quality = 0.895, support = 2.84, residual support = 9.7: * O HA ARG+ 53 - HN ARG+ 53 5.000% * 88.1347% (0.95 10.0 2.65 8.40) = 88.135% kept HD3 PRO 52 - HN ARG+ 53 5.000% * 10.8699% (0.50 1.0 4.66 21.15) = 10.870% kept HA ARG+ 53 - HN CYS 123 5.000% * 0.0888% (0.96 1.0 0.02 0.02) = 0.089% HB THR 106 - HN CYS 123 5.000% * 0.0825% (0.89 1.0 0.02 0.02) = 0.082% HB THR 106 - HN ARG+ 53 5.000% * 0.0819% (0.89 1.0 0.02 0.02) = 0.082% HD2 PRO 59 - HN CYS 123 5.000% * 0.0798% (0.86 1.0 0.02 0.02) = 0.080% HD2 PRO 59 - HN ARG+ 53 5.000% * 0.0792% (0.86 1.0 0.02 0.02) = 0.079% HA THR 46 - HN CYS 123 5.000% * 0.0632% (0.68 1.0 0.02 0.02) = 0.063% HA2 GLY 71 - HN CYS 123 5.000% * 0.0632% (0.68 1.0 0.02 0.02) = 0.063% HA2 GLY 71 - HN ARG+ 53 5.000% * 0.0627% (0.68 1.0 0.02 0.02) = 0.063% HA THR 46 - HN ARG+ 53 5.000% * 0.0627% (0.68 1.0 0.02 0.02) = 0.063% HA LYS+ 44 - HN CYS 123 5.000% * 0.0512% (0.55 1.0 0.02 0.02) = 0.051% HA LYS+ 44 - HN ARG+ 53 5.000% * 0.0509% (0.55 1.0 0.02 0.02) = 0.051% HD3 PRO 52 - HN CYS 123 5.000% * 0.0470% (0.51 1.0 0.02 0.02) = 0.047% HB2 SER 88 - HN CYS 123 5.000% * 0.0412% (0.45 1.0 0.02 0.02) = 0.041% HB2 SER 88 - HN ARG+ 53 5.000% * 0.0409% (0.44 1.0 0.02 0.02) = 0.041% HA VAL 105 - HN CYS 123 5.000% * 0.0378% (0.41 1.0 0.02 0.02) = 0.038% HA VAL 105 - HN ARG+ 53 5.000% * 0.0375% (0.41 1.0 0.02 0.02) = 0.038% HA ALA 70 - HN CYS 123 5.000% * 0.0124% (0.13 1.0 0.02 0.02) = 0.012% HA ALA 70 - HN ARG+ 53 5.000% * 0.0124% (0.13 1.0 0.02 0.02) = 0.012% Peak 1101 (4.50, 8.43, 123.78 ppm): 16 chemical-shift based assignments, quality = 0.702, support = 1.59, residual support = 3.87: * O HA CYS 123 - HN CYS 123 6.250% * 84.9512% (0.76 10.0 1.27 1.85) = 84.951% kept HD3 PRO 52 - HN ARG+ 53 6.250% * 10.8432% (0.26 1.0 4.66 21.15) = 10.843% kept HA LYS+ 55 - HN ARG+ 53 6.250% * 2.7592% (0.98 1.0 0.32 0.29) = 2.759% kept HA LYS+ 55 - HN CYS 123 6.250% * 0.1737% (0.99 1.0 0.02 0.02) = 0.174% HB THR 46 - HN CYS 123 6.250% * 0.1737% (0.99 1.0 0.02 0.02) = 0.174% HB THR 46 - HN ARG+ 53 6.250% * 0.1725% (0.98 1.0 0.02 0.02) = 0.172% HA SER 77 - HN CYS 123 6.250% * 0.1520% (0.86 1.0 0.02 0.02) = 0.152% HA SER 77 - HN ARG+ 53 6.250% * 0.1510% (0.86 1.0 0.02 0.02) = 0.151% HA CYS 123 - HN ARG+ 53 6.250% * 0.1330% (0.76 1.0 0.02 0.02) = 0.133% HA ASN 76 - HN CYS 123 6.250% * 0.0992% (0.56 1.0 0.02 0.02) = 0.099% HA ASN 76 - HN ARG+ 53 6.250% * 0.0985% (0.56 1.0 0.02 0.02) = 0.099% HA VAL 73 - HN CYS 123 6.250% * 0.0692% (0.39 1.0 0.02 0.02) = 0.069% HA VAL 73 - HN ARG+ 53 6.250% * 0.0687% (0.39 1.0 0.02 0.02) = 0.069% HA LYS+ 78 - HN CYS 123 6.250% * 0.0541% (0.31 1.0 0.02 0.02) = 0.054% HA LYS+ 78 - HN ARG+ 53 6.250% * 0.0537% (0.30 1.0 0.02 0.02) = 0.054% HD3 PRO 52 - HN CYS 123 6.250% * 0.0469% (0.27 1.0 0.02 0.02) = 0.047% Peak 1102 (3.47, 8.82, 121.40 ppm): 8 chemical-shift based assignments, quality = 0.964, support = 3.37, residual support = 7.32: * O HB3 PRO 31 - HN LYS+ 32 12.500% * 76.5698% (1.00 10.0 3.38 7.15) = 76.570% kept HD3 PRO 31 - HN LYS+ 32 12.500% * 15.4307% (0.94 1.0 4.26 7.15) = 15.431% kept HD3 PRO 52 - HN LYS+ 32 12.500% * 4.7485% (0.93 1.0 1.32 15.09) = 4.749% kept HA1 GLY 30 - HN LYS+ 32 12.500% * 3.1075% (0.41 1.0 1.97 0.56) = 3.107% kept HA1 GLY 71 - HN LYS+ 32 12.500% * 0.0707% (0.92 1.0 0.02 0.02) = 0.071% HA VAL 80 - HN LYS+ 32 12.500% * 0.0373% (0.48 1.0 0.02 0.02) = 0.037% HA ILE 48 - HN LYS+ 32 12.500% * 0.0221% (0.29 1.0 0.02 0.23) = 0.022% HB3 SER 69 - HN LYS+ 32 12.500% * 0.0134% (0.17 1.0 0.02 0.02) = 0.013% Peak 1103 (1.48, 9.49, 134.56 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 2.28, residual support = 12.3: O QB ALA 70 - HN ALA 70 14.286% * 98.6491% (1.00 10.0 2.31 12.45) = 98.649% kept HB3 LEU 67 - HN ALA 70 14.286% * 1.1778% (0.57 1.0 0.42 0.02) = 1.178% kept HG3 PRO 52 - HN ALA 70 14.286% * 0.0640% (0.65 1.0 0.02 0.02) = 0.064% HB2 LYS+ 72 - HN ALA 70 14.286% * 0.0337% (0.34 1.0 0.02 0.72) = 0.034% HD3 LYS+ 108 - HN ALA 70 14.286% * 0.0275% (0.28 1.0 0.02 0.02) = 0.027% HG3 LYS+ 72 - HN ALA 70 14.286% * 0.0247% (0.25 1.0 0.02 0.72) = 0.025% HG LEU 74 - HN ALA 70 14.286% * 0.0233% (0.24 1.0 0.02 0.02) = 0.023% Peak 1104 (8.00, 7.98, 120.59 ppm): 2 diagonal assignments: * HN LEU 43 - HN LEU 43 (0.68) kept HE22 GLN 16 - HE22 GLN 16 (0.63) kept Peak 1106 (3.93, 8.45, 129.16 ppm): 11 chemical-shift based assignments, quality = 0.937, support = 4.04, residual support = 81.7: * O HA LEU 74 - HN LEU 74 9.091% * 87.5197% (0.99 10.0 4.13 74.76) = 87.520% kept HD3 PRO 52 - HN LEU 74 9.091% * 11.0368% (0.65 1.0 3.84 147.26) = 11.037% kept HA ILE 48 - HN LEU 74 9.091% * 0.9242% (0.22 1.0 0.96 3.79) = 0.924% HB THR 96 - HN LEU 74 9.091% * 0.0867% (0.98 1.0 0.02 0.28) = 0.087% HB3 CYS 121 - HN LEU 74 9.091% * 0.0858% (0.97 1.0 0.02 3.75) = 0.086% HA VAL 122 - HN LEU 74 9.091% * 0.0808% (0.91 1.0 0.02 2.84) = 0.081% HA LYS+ 44 - HN LEU 74 9.091% * 0.0788% (0.89 1.0 0.02 0.58) = 0.079% HB3 SER 77 - HN LEU 74 9.091% * 0.0591% (0.67 1.0 0.02 0.02) = 0.059% HA THR 96 - HN LEU 74 9.091% * 0.0495% (0.56 1.0 0.02 0.28) = 0.050% HB2 SER 77 - HN LEU 74 9.091% * 0.0426% (0.48 1.0 0.02 0.02) = 0.043% HA1 GLY 114 - HN LEU 74 9.091% * 0.0360% (0.41 1.0 0.02 0.02) = 0.036% Peak 1107 (1.17, 8.45, 129.16 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 4.97, residual support = 71.8: * O HB2 LEU 74 - HN LEU 74 16.667% * 75.3194% (0.99 10.0 5.04 74.76) = 75.319% kept HG LEU 74 - HN LEU 74 16.667% * 20.5698% (0.96 1.0 5.60 74.76) = 20.570% kept QG2 THR 106 - HN LEU 74 16.667% * 2.7685% (0.97 1.0 0.75 0.68) = 2.769% kept HB ILE 68 - HN LEU 74 16.667% * 1.2124% (0.60 1.0 0.53 4.53) = 1.212% kept HB3 LYS+ 66 - HN LEU 74 16.667% * 0.0752% (0.99 1.0 0.02 12.29) = 0.075% HG3 PRO 59 - HN LEU 74 16.667% * 0.0547% (0.72 1.0 0.02 0.02) = 0.055% Peak 1108 (1.28, 8.45, 129.16 ppm): 6 chemical-shift based assignments, quality = 0.944, support = 4.27, residual support = 74.6: * O HB3 LEU 74 - HN LEU 74 16.667% * 82.3698% (0.99 10.0 4.00 74.76) = 82.370% kept HG LEU 74 - HN LEU 74 16.667% * 17.3799% (0.75 1.0 5.60 74.76) = 17.380% kept HB2 LYS+ 81 - HN LEU 74 16.667% * 0.0816% (0.98 1.0 0.02 0.87) = 0.082% HB2 LYS+ 55 - HN LEU 74 16.667% * 0.0688% (0.83 1.0 0.02 0.02) = 0.069% QG2 THR 46 - HN LEU 74 16.667% * 0.0500% (0.60 1.0 0.02 0.02) = 0.050% HG2 LYS+ 32 - HN LEU 74 16.667% * 0.0500% (0.60 1.0 0.02 0.11) = 0.050% Peak 1109 (-0.06, 8.45, 129.16 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 4.66, residual support = 74.8: * QD1 LEU 74 - HN LEU 74 100.000% *100.0000% (0.99 4.66 74.76) = 100.000% kept Peak 1110 (2.52, 8.26, 122.13 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 1.6, residual support = 8.07: O HB2 ASP- 115 - HN ASP- 115 16.667% * 92.1400% (0.37 10.0 1.68 8.76) = 92.140% kept HD3 PRO 52 - HN ASP- 115 16.667% * 7.1817% (0.71 1.0 0.68 0.02) = 7.182% kept HA1 GLY 58 - HN ASP- 115 16.667% * 0.2667% (0.89 1.0 0.02 0.02) = 0.267% HB2 ASP- 36 - HN ASP- 115 16.667% * 0.2538% (0.85 1.0 0.02 0.02) = 0.254% HB3 LYS+ 81 - HN ASP- 115 16.667% * 0.0998% (0.33 1.0 0.02 0.02) = 0.100% HG3 PRO 35 - HN ASP- 115 16.667% * 0.0579% (0.19 1.0 0.02 0.02) = 0.058% 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): 8 chemical-shift based assignments, quality = 0.586, support = 2.05, residual support = 29.5: O HZ2 TRP 51 - HE1 TRP 51 12.500% * 69.0516% (0.45 10.0 2.44 41.48) = 69.052% kept HE21 GLN 16 - HE1 TRP 51 12.500% * 13.3327% (0.93 1.0 1.86 6.21) = 13.333% kept HN ARG+ 84 - HE1 TRP 51 12.500% * 5.6613% (0.98 1.0 0.75 0.02) = 5.661% kept QD PHE 34 - HE1 TRP 51 12.500% * 4.7264% (0.90 1.0 0.68 0.02) = 4.726% kept HN VAL 47 - HE1 TRP 51 12.500% * 4.4944% (0.95 1.0 0.62 0.13) = 4.494% kept QE PHE 34 - HE1 TRP 51 12.500% * 2.5894% (0.45 1.0 0.75 0.02) = 2.589% kept HN ILE 48 - HE1 TRP 51 12.500% * 0.0750% (0.49 1.0 0.02 0.02) = 0.075% HZ PHE 34 - HE1 TRP 51 12.500% * 0.0691% (0.45 1.0 0.02 0.02) = 0.069% Peak 1113 (7.14, 9.50, 128.89 ppm): 2 chemical-shift based assignments, quality = 0.565, support = 2.55, residual support = 38.5: O HD1 TRP 51 - HE1 TRP 51 50.000% * 91.6850% (0.57 10.0 2.61 41.48) = 91.685% kept HE21 GLN 16 - HE1 TRP 51 50.000% * 8.3150% (0.55 1.0 1.86 6.21) = 8.315% kept Peak 1114 (2.80, 9.50, 128.89 ppm): 11 chemical-shift based assignments, quality = 0.891, support = 2.78, residual support = 26.0: HD3 PRO 52 - HE1 TRP 51 9.091% * 54.9043% (0.90 4.24 45.43) = 54.904% kept HA1 GLY 58 - HE1 TRP 51 9.091% * 16.5670% (0.88 1.31 3.15) = 16.567% kept HA2 GLY 58 - HE1 TRP 51 9.091% * 16.3807% (0.97 1.18 3.15) = 16.381% kept HB2 LEU 90 - HE1 TRP 51 9.091% * 4.9542% (1.00 0.34 0.02) = 4.954% kept HB3 ASN 57 - HE1 TRP 51 9.091% * 4.3184% (0.65 0.46 0.02) = 4.318% kept HB3 ASN 89 - HE1 TRP 51 9.091% * 1.3086% (0.84 0.11 0.02) = 1.309% kept HB2 ASN 119 - HE1 TRP 51 9.091% * 1.0085% (0.65 0.11 0.02) = 1.009% kept HE3 LYS+ 32 - HE1 TRP 51 9.091% * 0.2589% (0.90 0.02 0.33) = 0.259% HE3 LYS+ 111 - HE1 TRP 51 9.091% * 0.2096% (0.73 0.02 0.02) = 0.210% HB3 ASN 119 - HE1 TRP 51 9.091% * 0.0506% (0.18 0.02 0.02) = 0.051% HB3 ASN 15 - HE1 TRP 51 9.091% * 0.0391% (0.14 0.02 0.02) = 0.039% Peak 1115 (2.22, 9.50, 128.89 ppm): 15 chemical-shift based assignments, quality = 0.719, support = 2.34, residual support = 29.4: HD3 PRO 52 - HE1 TRP 51 6.667% * 35.9654% (0.51 4.24 45.43) = 35.965% kept HB2 GLU- 50 - HE1 TRP 51 6.667% * 24.4467% (0.92 1.58 10.54) = 24.447% kept HB3 PRO 52 - HE1 TRP 51 6.667% * 22.6070% (0.98 1.38 45.43) = 22.607% kept HA1 GLY 58 - HE1 TRP 51 6.667% * 8.0844% (0.37 1.31 3.15) = 8.084% kept HG3 GLU- 107 - HE1 TRP 51 6.667% * 3.5751% (0.95 0.23 0.02) = 3.575% kept HG3 GLU- 109 - HE1 TRP 51 6.667% * 3.1568% (0.84 0.23 0.12) = 3.157% kept HG2 GLU- 56 - HE1 TRP 51 6.667% * 0.7556% (0.53 0.09 0.02) = 0.756% HG3 MET 118 - HE1 TRP 51 6.667% * 0.3349% (1.00 0.02 0.02) = 0.335% HG3 GLU- 75 - HE1 TRP 51 6.667% * 0.2798% (0.84 0.02 0.02) = 0.280% HG3 MET 126 - HE1 TRP 51 6.667% * 0.2560% (0.76 0.02 0.02) = 0.256% HG3 GLU- 10 - HE1 TRP 51 6.667% * 0.1896% (0.57 0.02 0.02) = 0.190% HG3 GLU- 54 - HE1 TRP 51 6.667% * 0.1377% (0.41 0.02 0.02) = 0.138% HB2 LYS+ 113 - HE1 TRP 51 6.667% * 0.0931% (0.28 0.02 0.27) = 0.093% HB VAL 80 - HE1 TRP 51 6.667% * 0.0663% (0.20 0.02 0.02) = 0.066% HG2 MET 126 - HE1 TRP 51 6.667% * 0.0517% (0.15 0.02 0.02) = 0.052% Peak 1116 (1.91, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.381, support = 3.46, residual support = 37.2: HD3 PRO 52 - HE1 TRP 51 7.143% * 81.3221% (0.30 4.24 45.43) = 81.322% kept HB3 GLU- 56 - HE1 TRP 51 7.143% * 5.2429% (0.97 0.09 0.02) = 5.243% kept HB3 GLU- 54 - HE1 TRP 51 7.143% * 4.7125% (0.87 0.09 0.02) = 4.712% kept HD3 LYS+ 63 - HE1 TRP 51 7.143% * 1.2557% (0.99 0.02 0.02) = 1.256% kept HB2 LEU 23 - HE1 TRP 51 7.143% * 1.1985% (0.95 0.02 20.74) = 1.198% kept HB3 GLN 102 - HE1 TRP 51 7.143% * 1.1362% (0.90 0.02 0.02) = 1.136% kept HB3 PRO 35 - HE1 TRP 51 7.143% * 1.0990% (0.87 0.02 0.02) = 1.099% kept HB3 MET 118 - HE1 TRP 51 7.143% * 0.9200% (0.73 0.02 0.02) = 0.920% HB ILE 29 - HE1 TRP 51 7.143% * 0.9200% (0.73 0.02 1.77) = 0.920% HB3 CYS 123 - HE1 TRP 51 7.143% * 0.6167% (0.49 0.02 0.02) = 0.617% HB2 PRO 116 - HE1 TRP 51 7.143% * 0.5680% (0.45 0.02 0.02) = 0.568% HG2 PRO 112 - HE1 TRP 51 7.143% * 0.4755% (0.38 0.02 0.02) = 0.476% HB2 GLU- 75 - HE1 TRP 51 7.143% * 0.2821% (0.22 0.02 0.02) = 0.282% HB3 GLN 16 - HE1 TRP 51 7.143% * 0.2507% (0.20 0.02 6.21) = 0.251% Peak 1117 (1.75, 9.50, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.368, support = 2.31, residual support = 18.0: HD3 PRO 52 - HE1 TRP 51 14.286% * 33.0987% (0.22 4.24 45.43) = 33.099% kept HB3 GLU- 50 - HE1 TRP 51 14.286% * 27.3372% (0.41 1.87 10.54) = 27.337% kept HG2 LYS+ 108 - HE1 TRP 51 14.286% * 18.1624% (0.45 1.14 0.61) = 18.162% kept HB3 ARG+ 53 - HE1 TRP 51 14.286% * 16.2943% (0.41 1.11 0.02) = 16.294% kept HB2 ARG+ 84 - HE1 TRP 51 14.286% * 3.7204% (0.95 0.11 0.02) = 3.720% kept HB VAL 94 - HE1 TRP 51 14.286% * 0.6989% (0.98 0.02 0.13) = 0.699% HB2 HIS+ 7 - HE1 TRP 51 14.286% * 0.6881% (0.97 0.02 0.02) = 0.688% Peak 1118 (1.43, 9.50, 128.89 ppm): 10 chemical-shift based assignments, quality = 0.604, support = 1.08, residual support = 0.481: HG3 LYS+ 108 - HE1 TRP 51 10.000% * 52.8194% (0.84 1.33 0.61) = 52.819% kept HG LEU 74 - HE1 TRP 51 10.000% * 20.1694% (0.35 1.21 0.78) = 20.169% kept QG2 THR 38 - HE1 TRP 51 10.000% * 13.0857% (0.41 0.67 0.02) = 13.086% kept QB ALA 37 - HE1 TRP 51 10.000% * 9.2133% (0.41 0.47 0.02) = 9.213% kept HG3 LYS+ 55 - HE1 TRP 51 10.000% * 0.9491% (1.00 0.02 0.02) = 0.949% HD3 LYS+ 113 - HE1 TRP 51 10.000% * 0.9470% (1.00 0.02 0.27) = 0.947% HB3 LYS+ 60 - HE1 TRP 51 10.000% * 0.8761% (0.92 0.02 0.02) = 0.876% HG LEU 90 - HE1 TRP 51 10.000% * 0.8233% (0.87 0.02 0.02) = 0.823% HD3 LYS+ 44 - HE1 TRP 51 10.000% * 0.7928% (0.84 0.02 0.02) = 0.793% QB ALA 42 - HE1 TRP 51 10.000% * 0.3238% (0.34 0.02 0.02) = 0.324% 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): 8 chemical-shift based assignments, quality = 0.962, support = 5.08, residual support = 56.3: * O HA ILE 29 - HN ILE 29 12.500% * 94.7618% (1.00 10.0 5.22 57.62) = 94.762% kept HD3 PRO 52 - HN ILE 29 12.500% * 4.9112% (0.38 1.0 2.71 34.15) = 4.911% kept HA PRO 112 - HN ILE 29 12.500% * 0.0850% (0.89 1.0 0.02 0.02) = 0.085% HA PRO 104 - HN ILE 29 12.500% * 0.0822% (0.86 1.0 0.02 0.02) = 0.082% HA VAL 73 - HN ILE 29 12.500% * 0.0807% (0.85 1.0 0.02 0.02) = 0.081% HA LEU 90 - HN ILE 29 12.500% * 0.0390% (0.41 1.0 0.02 0.02) = 0.039% HA THR 106 - HN ILE 29 12.500% * 0.0236% (0.25 1.0 0.02 0.02) = 0.024% HA VAL 94 - HN ILE 29 12.500% * 0.0166% (0.17 1.0 0.02 0.02) = 0.017% Peak 1121 (5.96, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 4.17, residual support = 20.1: O HA ASP- 28 - HN ILE 29 100.000% *100.0000% (0.28 10.0 4.17 20.11) = 100.000% kept Peak 1122 (9.87, 9.03, 115.09 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1124 (0.83, 9.30, 121.49 ppm): 15 chemical-shift based assignments, quality = 0.895, support = 3.79, residual support = 46.6: * QD1 ILE 29 - HN ILE 29 6.667% * 80.2373% (1.00 4.57 57.62) = 80.237% kept QD2 LEU 17 - HN ILE 29 6.667% * 7.4527% (0.57 0.75 4.32) = 7.453% kept HG LEU 74 - HN ILE 29 6.667% * 6.4531% (0.38 0.97 0.20) = 6.453% kept QG2 VAL 13 - HN ILE 29 6.667% * 3.4038% (0.80 0.24 0.02) = 3.404% kept QG1 VAL 13 - HN ILE 29 6.667% * 0.3441% (0.98 0.02 0.02) = 0.344% QD1 ILE 100 - HN ILE 29 6.667% * 0.3291% (0.94 0.02 0.02) = 0.329% HG2 LYS+ 113 - HN ILE 29 6.667% * 0.3045% (0.87 0.02 0.02) = 0.304% QG1 VAL 94 - HN ILE 29 6.667% * 0.2811% (0.80 0.02 0.02) = 0.281% HG2 LYS+ 117 - HN ILE 29 6.667% * 0.2549% (0.73 0.02 0.02) = 0.255% HG3 LYS+ 113 - HN ILE 29 6.667% * 0.2411% (0.69 0.02 0.02) = 0.241% HG3 LYS+ 117 - HN ILE 29 6.667% * 0.1987% (0.57 0.02 0.02) = 0.199% QD2 LEU 90 - HN ILE 29 6.667% * 0.1574% (0.45 0.02 0.02) = 0.157% HB ILE 101 - HN ILE 29 6.667% * 0.1443% (0.41 0.02 0.02) = 0.144% HG3 LYS+ 111 - HN ILE 29 6.667% * 0.1197% (0.34 0.02 0.02) = 0.120% QD2 LEU 67 - HN ILE 29 6.667% * 0.0782% (0.22 0.02 0.02) = 0.078% Peak 1125 (1.93, 9.30, 121.49 ppm): 15 chemical-shift based assignments, quality = 0.958, support = 5.13, residual support = 52.8: * O HB ILE 29 - HN ILE 29 6.667% * 88.5157% (1.00 10.0 5.55 57.62) = 88.516% kept HB2 LEU 23 - HN ILE 29 6.667% * 6.9550% (0.90 1.0 1.75 7.09) = 6.955% kept HD3 PRO 52 - HN ILE 29 6.667% * 3.7159% (0.31 1.0 2.71 34.15) = 3.716% kept HB2 GLU- 75 - HN ILE 29 6.667% * 0.2535% (0.65 1.0 0.09 0.02) = 0.254% HB3 PRO 35 - HN ILE 29 6.667% * 0.0854% (0.96 1.0 0.02 0.02) = 0.085% HB2 PRO 116 - HN ILE 29 6.667% * 0.0794% (0.90 1.0 0.02 0.02) = 0.079% HB3 GLU- 56 - HN ILE 29 6.667% * 0.0768% (0.87 1.0 0.02 0.02) = 0.077% HG2 PRO 112 - HN ILE 29 6.667% * 0.0739% (0.83 1.0 0.02 0.02) = 0.074% HD3 LYS+ 63 - HN ILE 29 6.667% * 0.0573% (0.65 1.0 0.02 0.02) = 0.057% HB3 GLN 102 - HN ILE 29 6.667% * 0.0397% (0.45 1.0 0.02 0.02) = 0.040% HB3 LYS+ 55 - HN ILE 29 6.667% * 0.0397% (0.45 1.0 0.02 0.02) = 0.040% HB3 GLU- 54 - HN ILE 29 6.667% * 0.0364% (0.41 1.0 0.02 0.02) = 0.036% HG3 PRO 31 - HN ILE 29 6.667% * 0.0332% (0.37 1.0 0.02 0.02) = 0.033% HB3 MET 118 - HN ILE 29 6.667% * 0.0246% (0.28 1.0 0.02 0.02) = 0.025% HG3 PRO 116 - HN ILE 29 6.667% * 0.0137% (0.15 1.0 0.02 0.02) = 0.014% Peak 1127 (6.64, 6.64, 110.14 ppm): 1 diagonal assignment: * HE21 GLN 102 - HE21 GLN 102 (0.98) kept Peak 1129 (8.28, 8.28, 120.11 ppm): 2 diagonal assignments: * HN ASN 89 - HN ASN 89 (0.91) kept HN GLN 16 - HN GLN 16 (0.32) kept Peak 1130 (4.37, 8.28, 120.11 ppm): 45 chemical-shift based assignments, quality = 0.3, support = 1.33, residual support = 47.2: O HA SER 88 - HN ASN 89 2.222% * 56.8043% (0.27 10.0 1.00 0.98) = 56.804% kept HD3 PRO 52 - HN GLN 16 2.222% * 17.9570% (0.25 1.0 3.51 258.54) = 17.957% kept HA VAL 73 - HN GLN 16 2.222% * 11.6854% (0.71 1.0 0.79 1.72) = 11.685% kept HD3 PRO 52 - HN ASN 89 2.222% * 5.1429% (0.34 1.0 0.73 0.12) = 5.143% kept HD3 PRO 52 - HN GLU- 12 2.222% * 0.8493% (0.05 1.0 0.80 0.47) = 0.849% HA VAL 73 - HN ASN 89 2.222% * 0.4086% (0.98 1.0 0.02 0.02) = 0.409% HB3 HIS+ 4 - HN ASN 89 2.222% * 0.4050% (0.97 1.0 0.02 0.02) = 0.405% HA THR 38 - HN ASN 89 2.222% * 0.4005% (0.96 1.0 0.02 0.02) = 0.401% HA2 GLY 26 - HN ASN 89 2.222% * 0.3865% (0.93 1.0 0.02 0.02) = 0.387% HA LYS+ 60 - HN ASN 89 2.222% * 0.3772% (0.91 1.0 0.02 0.02) = 0.377% HA ALA 37 - HN ASN 89 2.222% * 0.3544% (0.85 1.0 0.02 0.02) = 0.354% HA LYS+ 117 - HN ASN 89 2.222% * 0.3544% (0.85 1.0 0.02 0.02) = 0.354% HA ASN 57 - HN ASN 89 2.222% * 0.3413% (0.82 1.0 0.02 0.02) = 0.341% HA MET 1 - HN ASN 89 2.222% * 0.3123% (0.75 1.0 0.02 0.02) = 0.312% HB3 HIS+ 4 - HN GLN 16 2.222% * 0.2933% (0.70 1.0 0.02 0.02) = 0.293% HA THR 38 - HN GLN 16 2.222% * 0.2901% (0.70 1.0 0.02 1.97) = 0.290% HA2 GLY 26 - HN GLN 16 2.222% * 0.2800% (0.67 1.0 0.02 1.01) = 0.280% HA LYS+ 60 - HN GLN 16 2.222% * 0.2732% (0.66 1.0 0.02 0.12) = 0.273% HA1 GLY 26 - HN ASN 89 2.222% * 0.2643% (0.64 1.0 0.02 0.02) = 0.264% HA LYS+ 117 - HN GLN 16 2.222% * 0.2567% (0.62 1.0 0.02 0.10) = 0.257% HA ALA 37 - HN GLN 16 2.222% * 0.2567% (0.62 1.0 0.02 0.02) = 0.257% HA TRP 51 - HN ASN 89 2.222% * 0.2478% (0.60 1.0 0.02 0.02) = 0.248% HA ASN 57 - HN GLN 16 2.222% * 0.2472% (0.59 1.0 0.02 0.02) = 0.247% HA MET 1 - HN GLN 16 2.222% * 0.2262% (0.54 1.0 0.02 0.02) = 0.226% HA HIS+ 3 - HN ASN 89 2.222% * 0.2150% (0.52 1.0 0.02 0.02) = 0.215% HA1 GLY 26 - HN GLN 16 2.222% * 0.1915% (0.46 1.0 0.02 1.01) = 0.191% HA TRP 51 - HN GLN 16 2.222% * 0.1795% (0.43 1.0 0.02 6.21) = 0.180% HA HIS+ 3 - HN GLN 16 2.222% * 0.1557% (0.37 1.0 0.02 0.02) = 0.156% HA SER 88 - HN GLN 16 2.222% * 0.0823% (0.20 1.0 0.02 0.12) = 0.082% HB THR 61 - HN ASN 89 2.222% * 0.0716% (0.17 1.0 0.02 0.02) = 0.072% HA VAL 73 - HN GLU- 12 2.222% * 0.0613% (0.15 1.0 0.02 0.02) = 0.061% HB3 HIS+ 4 - HN GLU- 12 2.222% * 0.0608% (0.15 1.0 0.02 0.02) = 0.061% HA THR 38 - HN GLU- 12 2.222% * 0.0601% (0.14 1.0 0.02 0.02) = 0.060% HA2 GLY 26 - HN GLU- 12 2.222% * 0.0580% (0.14 1.0 0.02 0.02) = 0.058% HA LYS+ 60 - HN GLU- 12 2.222% * 0.0566% (0.14 1.0 0.02 0.02) = 0.057% HA ALA 37 - HN GLU- 12 2.222% * 0.0532% (0.13 1.0 0.02 0.02) = 0.053% HA LYS+ 117 - HN GLU- 12 2.222% * 0.0532% (0.13 1.0 0.02 0.02) = 0.053% HB THR 61 - HN GLN 16 2.222% * 0.0518% (0.12 1.0 0.02 0.56) = 0.052% HA ASN 57 - HN GLU- 12 2.222% * 0.0512% (0.12 1.0 0.02 0.02) = 0.051% HA MET 1 - HN GLU- 12 2.222% * 0.0468% (0.11 1.0 0.02 0.02) = 0.047% HA1 GLY 26 - HN GLU- 12 2.222% * 0.0397% (0.10 1.0 0.02 0.02) = 0.040% HA TRP 51 - HN GLU- 12 2.222% * 0.0372% (0.09 1.0 0.02 0.02) = 0.037% HA HIS+ 3 - HN GLU- 12 2.222% * 0.0323% (0.08 1.0 0.02 0.02) = 0.032% HA SER 88 - HN GLU- 12 2.222% * 0.0170% (0.04 1.0 0.02 0.02) = 0.017% HB THR 61 - HN GLU- 12 2.222% * 0.0107% (0.03 1.0 0.02 0.02) = 0.011% 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 (7.32, 6.82, 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): 19 chemical-shift based assignments, quality = 0.9, support = 1.35, residual support = 2.67: * O HA GLU- 56 - HN ASN 57 5.263% * 77.4643% (0.97 10.0 1.45 2.93) = 77.464% kept HA GLU- 75 - HN ASN 57 5.263% * 4.9591% (0.95 1.0 0.95 0.13) = 4.959% kept HA PRO 59 - HN ASN 57 5.263% * 3.9300% (0.67 1.0 1.06 0.02) = 3.930% kept HD3 PRO 52 - HN ASN 57 5.263% * 3.9294% (0.41 1.0 1.75 6.07) = 3.929% kept HD3 PRO 59 - HN ASN 57 5.263% * 3.4702% (0.59 1.0 1.06 0.02) = 3.470% kept HA PRO 52 - HN ASN 57 5.263% * 2.4572% (0.59 1.0 0.75 6.07) = 2.457% kept HA HIS+ 4 - HN ASN 57 5.263% * 1.8265% (0.85 1.0 0.39 0.02) = 1.827% kept HA VAL 73 - HN ASN 57 5.263% * 1.2951% (0.54 1.0 0.43 0.02) = 1.295% kept HA GLU- 18 - HN ASN 57 5.263% * 0.1080% (0.98 1.0 0.02 0.02) = 0.108% HA2 GLY 114 - HN ASN 57 5.263% * 0.1022% (0.93 1.0 0.02 0.02) = 0.102% HA ARG+ 84 - HN ASN 57 5.263% * 0.0784% (0.71 1.0 0.02 0.02) = 0.078% HA LYS+ 108 - HN ASN 57 5.263% * 0.0784% (0.71 1.0 0.02 0.02) = 0.078% HA VAL 65 - HN ASN 57 5.263% * 0.0742% (0.67 1.0 0.02 0.02) = 0.074% HA SER 85 - HN ASN 57 5.263% * 0.0655% (0.59 1.0 0.02 0.02) = 0.066% HA ALA 91 - HN ASN 57 5.263% * 0.0612% (0.55 1.0 0.02 0.02) = 0.061% HA HIS+ 8 - HN ASN 57 5.263% * 0.0333% (0.30 1.0 0.02 0.02) = 0.033% HA GLU- 54 - HN ASN 57 5.263% * 0.0241% (0.22 1.0 0.02 0.02) = 0.024% HA SER 49 - HN ASN 57 5.263% * 0.0214% (0.19 1.0 0.02 0.02) = 0.021% HA THR 106 - HN ASN 57 5.263% * 0.0214% (0.19 1.0 0.02 0.02) = 0.021% Peak 1136 (7.06, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HE21 GLN 16 - HE21 GLN 16 Peak unassigned. Peak 1137 (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 1138 (7.63, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HE22 GLN 16 - HE22 GLN 16 Peak unassigned. Peak 1139 (7.06, 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, 7.06, 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): 4 chemical-shift based assignments, quality = 0.934, support = 2.54, residual support = 12.8: HD3 PRO 52 - HN PHE 21 25.000% * 96.2226% (0.95 2.64 13.35) = 96.223% kept HA1 GLY 58 - HN PHE 21 25.000% * 2.4096% (0.63 0.10 0.02) = 2.410% kept HG3 MET 97 - HN PHE 21 25.000% * 0.7052% (0.92 0.02 0.61) = 0.705% HE3 LYS+ 60 - HN PHE 21 25.000% * 0.6626% (0.87 0.02 0.02) = 0.663% Peak 1144 (1.91, 8.94, 123.00 ppm): 15 chemical-shift based assignments, quality = 0.462, support = 2.04, residual support = 9.37: HB ILE 29 - HN PHE 21 6.667% * 53.6519% (0.61 2.17 9.39) = 53.652% kept HD3 PRO 52 - HN PHE 21 6.667% * 32.3885% (0.30 2.64 13.35) = 32.388% kept HB3 GLN 16 - HN PHE 21 6.667% * 4.1784% (0.28 0.37 0.18) = 4.178% kept HB2 LEU 23 - HN PHE 21 6.667% * 3.0647% (0.87 0.09 0.02) = 3.065% kept HB2 GLU- 75 - HN PHE 21 6.667% * 1.1603% (0.15 0.18 0.02) = 1.160% kept HD3 LYS+ 63 - HN PHE 21 6.667% * 0.8146% (1.00 0.02 0.02) = 0.815% HB3 GLN 102 - HN PHE 21 6.667% * 0.7878% (0.96 0.02 0.02) = 0.788% HB3 GLU- 54 - HN PHE 21 6.667% * 0.7722% (0.94 0.02 0.02) = 0.772% HB3 GLU- 56 - HN PHE 21 6.667% * 0.7321% (0.90 0.02 0.02) = 0.732% HB3 MET 118 - HN PHE 21 6.667% * 0.6819% (0.83 0.02 0.02) = 0.682% HB3 PRO 35 - HN PHE 21 6.667% * 0.6239% (0.76 0.02 0.02) = 0.624% HB3 CYS 123 - HN PHE 21 6.667% * 0.4952% (0.61 0.02 0.02) = 0.495% HB2 PRO 116 - HN PHE 21 6.667% * 0.2785% (0.34 0.02 0.02) = 0.278% HG2 PRO 112 - HN PHE 21 6.667% * 0.2270% (0.28 0.02 0.02) = 0.227% HB2 GLU- 10 - HN PHE 21 6.667% * 0.1430% (0.17 0.02 0.02) = 0.143% Peak 1145 (0.87, 6.90, 112.68 ppm): 14 chemical-shift based assignments, quality = 0.704, support = 0.344, residual support = 0.0198: QG2 VAL 122 - HD22 ASN 15 7.143% * 24.3113% (0.93 0.47 0.02) = 24.311% kept HG LEU 74 - HD22 ASN 15 7.143% * 16.3113% (0.46 0.63 0.02) = 16.311% kept QG2 VAL 47 - HD22 ASN 15 7.143% * 12.2470% (0.67 0.32 0.02) = 12.247% kept QG2 ILE 100 - HD22 ASN 15 7.143% * 12.1342% (0.96 0.22 0.02) = 12.134% kept HB ILE 101 - HD22 ASN 15 7.143% * 8.7603% (0.63 0.25 0.02) = 8.760% kept QD1 ILE 100 - HD22 ASN 15 7.143% * 6.2920% (0.90 0.12 0.02) = 6.292% kept QG1 VAL 80 - HD22 ASN 15 7.143% * 5.9027% (0.33 0.31 0.02) = 5.903% kept QG1 VAL 40 - HD22 ASN 15 7.143% * 3.5515% (0.71 0.09 0.02) = 3.552% kept QG1 VAL 122 - HD22 ASN 15 7.143% * 3.1340% (0.48 0.12 0.02) = 3.134% kept HG3 LYS+ 117 - HD22 ASN 15 7.143% * 3.0745% (0.48 0.11 0.02) = 3.074% kept HG2 LYS+ 117 - HD22 ASN 15 7.143% * 2.1545% (0.33 0.11 0.02) = 2.155% kept QD1 LEU 90 - HD22 ASN 15 7.143% * 1.0635% (0.95 0.02 0.02) = 1.063% kept QG2 VAL 125 - HD22 ASN 15 7.143% * 0.7570% (0.67 0.02 0.02) = 0.757% QG2 VAL 13 - HD22 ASN 15 7.143% * 0.3064% (0.27 0.02 0.27) = 0.306% Not enough support, support cutoff is 0.35 Peak unassigned. Peak 1146 (5.35, 8.71, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1147 (7.38, 6.64, 110.14 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 0.91, residual support = 17.3: O T HE22 GLN 102 - HE21 GLN 102 25.000% * 89.5772% (0.72 10.0 10.00 1.00 19.26) = 89.577% kept T HE21 GLN 16 - HE21 GLN 102 25.000% * 9.3843% (0.99 1.0 10.00 0.15 0.11) = 9.384% kept T HE ARG+ 53 - HE21 GLN 102 25.000% * 0.9878% (0.80 1.0 10.00 0.02 0.02) = 0.988% HN GLU- 64 - HE21 GLN 102 25.000% * 0.0507% (0.41 1.0 1.00 0.02 0.02) = 0.051% Peak 1148 (2.09, 6.64, 110.14 ppm): 13 chemical-shift based assignments, quality = 0.625, support = 1.05, residual support = 3.26: HD3 PRO 52 - HE21 GLN 102 7.692% * 40.1929% (0.41 2.01 8.09) = 40.193% kept HD3 LYS+ 110 - HE21 GLN 102 7.692% * 23.2849% (0.98 0.49 0.02) = 23.285% kept HB2 LYS+ 110 - HE21 GLN 102 7.692% * 14.8128% (0.99 0.31 0.02) = 14.813% kept HG3 ARG+ 53 - HE21 GLN 102 7.692% * 11.0390% (0.34 0.67 0.02) = 11.039% kept HB3 GLU- 75 - HE21 GLN 102 7.692% * 4.9275% (0.99 0.10 0.02) = 4.928% kept HB2 LEU 43 - HE21 GLN 102 7.692% * 0.9711% (1.00 0.02 0.02) = 0.971% HB VAL 125 - HE21 GLN 102 7.692% * 0.9690% (0.99 0.02 0.02) = 0.969% HA1 GLY 58 - HE21 GLN 102 7.692% * 0.8510% (0.17 0.10 0.02) = 0.851% HB VAL 87 - HE21 GLN 102 7.692% * 0.8112% (0.83 0.02 0.02) = 0.811% HB VAL 65 - HE21 GLN 102 7.692% * 0.7776% (0.80 0.02 0.02) = 0.778% HB3 LYS+ 120 - HE21 GLN 102 7.692% * 0.6671% (0.68 0.02 0.02) = 0.667% HB3 LEU 43 - HE21 GLN 102 7.692% * 0.3645% (0.37 0.02 0.02) = 0.364% HG3 GLU- 56 - HE21 GLN 102 7.692% * 0.3313% (0.34 0.02 0.02) = 0.331% Peak 1149 (2.23, 8.96, 127.54 ppm): 13 chemical-shift based assignments, quality = 0.676, support = 0.836, residual support = 0.79: HD3 PRO 52 - HN MET 97 7.692% * 47.6894% (0.51 1.37 1.00) = 47.689% kept HB3 PRO 52 - HN MET 97 7.692% * 31.1695% (0.90 0.51 1.00) = 31.169% kept HG3 GLU- 75 - HN MET 97 7.692% * 10.8848% (1.00 0.16 0.02) = 10.885% kept HA1 GLY 58 - HN MET 97 7.692% * 3.1061% (0.39 0.12 0.02) = 3.106% kept HG3 GLU- 10 - HN MET 97 7.692% * 1.2505% (0.92 0.02 0.02) = 1.250% kept HG2 GLU- 56 - HN MET 97 7.692% * 1.2149% (0.90 0.02 0.02) = 1.215% kept HG3 MET 118 - HN MET 97 7.692% * 1.0847% (0.80 0.02 0.02) = 1.085% kept HG3 GLU- 107 - HN MET 97 7.692% * 0.8216% (0.61 0.02 0.02) = 0.822% HB2 GLU- 50 - HN MET 97 7.692% * 0.7669% (0.57 0.02 0.02) = 0.767% HB VAL 80 - HN MET 97 7.692% * 0.7127% (0.53 0.02 0.02) = 0.713% HG3 GLU- 109 - HN MET 97 7.692% * 0.6073% (0.45 0.02 0.02) = 0.607% HG3 MET 126 - HN MET 97 7.692% * 0.5084% (0.38 0.02 0.02) = 0.508% HG3 GLU- 54 - HN MET 97 7.692% * 0.1833% (0.14 0.02 0.02) = 0.183% Peak 1150 (1.35, 8.96, 127.54 ppm): 8 chemical-shift based assignments, quality = 0.795, support = 2.32, residual support = 8.23: HG13 ILE 19 - HN MET 97 12.500% * 40.1831% (0.80 2.97 13.06) = 40.183% kept HG3 LYS+ 20 - HN MET 97 12.500% * 35.8301% (0.98 2.16 6.47) = 35.830% kept HB3 LYS+ 20 - HN MET 97 12.500% * 9.8424% (0.20 2.94 6.47) = 9.842% kept HG LEU 74 - HN MET 97 12.500% * 5.9307% (0.58 0.61 0.48) = 5.931% kept HB2 LEU 17 - HN MET 97 12.500% * 4.6777% (0.97 0.29 0.02) = 4.678% kept HG3 ARG+ 22 - HN MET 97 12.500% * 3.0625% (0.76 0.24 0.02) = 3.062% kept QB ALA 11 - HN MET 97 12.500% * 0.2823% (0.84 0.02 0.02) = 0.282% QB ALA 91 - HN MET 97 12.500% * 0.1913% (0.57 0.02 0.02) = 0.191% Peak 1151 (0.89, 8.96, 127.54 ppm): 17 chemical-shift based assignments, quality = 0.691, support = 0.318, residual support = 0.154: HG LEU 74 - HN MET 97 5.882% * 28.9373% (0.55 0.61 0.48) = 28.937% kept QG1 VAL 80 - HN MET 97 5.882% * 19.8512% (0.95 0.24 0.02) = 19.851% kept HG13 ILE 68 - HN MET 97 5.882% * 18.6652% (0.80 0.27 0.02) = 18.665% kept QD1 LEU 67 - HN MET 97 5.882% * 8.9407% (0.87 0.12 0.02) = 8.941% kept QG2 VAL 99 - HN MET 97 5.882% * 7.1424% (0.22 0.37 0.02) = 7.142% kept QG2 VAL 73 - HN MET 97 5.882% * 3.5025% (0.25 0.16 0.02) = 3.502% kept QG2 VAL 105 - HN MET 97 5.882% * 1.6499% (0.95 0.02 0.02) = 1.650% kept QG1 VAL 47 - HN MET 97 5.882% * 1.6101% (0.92 0.02 0.02) = 1.610% kept QG1 VAL 122 - HN MET 97 5.882% * 1.4569% (0.84 0.02 0.02) = 1.457% kept QG2 VAL 87 - HN MET 97 5.882% * 1.4569% (0.84 0.02 0.02) = 1.457% kept HG2 LYS+ 78 - HN MET 97 5.882% * 1.3966% (0.80 0.02 0.02) = 1.397% kept QG2 VAL 125 - HN MET 97 5.882% * 1.1283% (0.65 0.02 0.02) = 1.128% kept QG2 VAL 47 - HN MET 97 5.882% * 1.1283% (0.65 0.02 0.02) = 1.128% kept QG1 VAL 40 - HN MET 97 5.882% * 1.0579% (0.61 0.02 0.02) = 1.058% kept QD1 ILE 100 - HN MET 97 5.882% * 1.0460% (0.60 0.02 0.02) = 1.046% kept QG2 VAL 122 - HN MET 97 5.882% * 0.5950% (0.34 0.02 0.02) = 0.595% HD3 LYS+ 120 - HN MET 97 5.882% * 0.4349% (0.25 0.02 0.02) = 0.435% Not enough support, support cutoff is 0.35 Peak unassigned. Peak 1152 (0.91, 9.47, 124.72 ppm): 18 chemical-shift based assignments, quality = 0.845, support = 1.02, residual support = 2.5: QD1 LEU 67 - HN HIS+ 98 5.556% * 34.7955% (0.94 1.33 0.75) = 34.795% kept HG13 ILE 68 - HN HIS+ 98 5.556% * 29.9089% (0.98 1.10 1.52) = 29.909% kept QG2 VAL 99 - HN HIS+ 98 5.556% * 18.9023% (0.68 1.00 9.46) = 18.902% kept HG LEU 74 - HN HIS+ 98 5.556% * 7.7771% (0.58 0.48 0.02) = 7.777% kept QG2 VAL 87 - HN HIS+ 98 5.556% * 2.2503% (0.96 0.08 0.02) = 2.250% kept QG2 VAL 105 - HN HIS+ 98 5.556% * 2.1218% (0.86 0.09 0.02) = 2.122% kept QG2 VAL 73 - HN HIS+ 98 5.556% * 1.5632% (0.72 0.08 0.02) = 1.563% kept HG2 LYS+ 78 - HN HIS+ 98 5.556% * 0.5418% (0.98 0.02 0.02) = 0.542% QG1 VAL 47 - HN HIS+ 98 5.556% * 0.4957% (0.89 0.02 0.02) = 0.496% HD3 LYS+ 120 - HN HIS+ 98 5.556% * 0.4014% (0.72 0.02 0.02) = 0.401% QG1 VAL 80 - HN HIS+ 98 5.556% * 0.2690% (0.48 0.02 0.02) = 0.269% QD1 ILE 100 - HN HIS+ 98 5.556% * 0.2364% (0.43 0.02 0.02) = 0.236% QG1 VAL 122 - HN HIS+ 98 5.556% * 0.1885% (0.34 0.02 0.02) = 0.189% QD1 LEU 17 - HN HIS+ 98 5.556% * 0.1231% (0.22 0.02 0.02) = 0.123% QG2 VAL 125 - HN HIS+ 98 5.556% * 0.1094% (0.20 0.02 0.02) = 0.109% QG2 VAL 47 - HN HIS+ 98 5.556% * 0.1094% (0.20 0.02 0.02) = 0.109% QG1 VAL 105 - HN HIS+ 98 5.556% * 0.1094% (0.20 0.02 0.02) = 0.109% QG1 VAL 40 - HN HIS+ 98 5.556% * 0.0968% (0.17 0.02 0.02) = 0.097% Peak 1153 (1.39, 9.47, 124.72 ppm): 12 chemical-shift based assignments, quality = 0.772, support = 1.11, residual support = 0.615: HB2 LYS+ 20 - HN HIS+ 98 8.333% * 45.1757% (0.94 1.44 0.69) = 45.176% kept HD3 LYS+ 20 - HN HIS+ 98 8.333% * 26.7095% (0.83 0.96 0.69) = 26.710% kept HB3 LYS+ 20 - HN HIS+ 98 8.333% * 11.9387% (0.68 0.52 0.69) = 11.939% kept HG LEU 74 - HN HIS+ 98 8.333% * 7.4319% (0.46 0.48 0.02) = 7.432% kept HG13 ILE 19 - HN HIS+ 98 8.333% * 6.6555% (0.13 1.48 0.55) = 6.656% kept HB2 LYS+ 120 - HN HIS+ 98 8.333% * 0.6122% (0.92 0.02 0.02) = 0.612% QG2 THR 39 - HN HIS+ 98 8.333% * 0.5948% (0.89 0.02 0.02) = 0.595% QB ALA 42 - HN HIS+ 98 8.333% * 0.2262% (0.34 0.02 0.02) = 0.226% QB ALA 91 - HN HIS+ 98 8.333% * 0.1844% (0.28 0.02 0.02) = 0.184% QB ALA 37 - HN HIS+ 98 8.333% * 0.1844% (0.28 0.02 0.02) = 0.184% QG2 THR 38 - HN HIS+ 98 8.333% * 0.1844% (0.28 0.02 0.02) = 0.184% HG3 ARG+ 22 - HN HIS+ 98 8.333% * 0.1023% (0.15 0.02 0.02) = 0.102% Peak 1154 (2.21, 9.47, 124.72 ppm): 15 chemical-shift based assignments, quality = 0.564, support = 0.67, residual support = 1.45: HD3 PRO 52 - HN HIS+ 98 6.667% * 39.6987% (0.49 1.07 2.32) = 39.699% kept HB3 PRO 52 - HN HIS+ 98 6.667% * 22.4049% (0.41 0.73 2.32) = 22.405% kept HG3 MET 126 - HN HIS+ 98 6.667% * 22.0125% (0.92 0.32 0.02) = 22.012% kept HG2 GLN 16 - HN HIS+ 98 6.667% * 3.7263% (0.20 0.25 0.02) = 3.726% kept HG3 GLU- 54 - HN HIS+ 98 6.667% * 1.4719% (0.98 0.02 0.02) = 1.472% kept HB2 LYS+ 113 - HN HIS+ 98 6.667% * 1.3467% (0.89 0.02 0.02) = 1.347% kept HG3 GLU- 109 - HN HIS+ 98 6.667% * 1.3025% (0.86 0.02 0.02) = 1.303% kept HG3 GLU- 75 - HN HIS+ 98 6.667% * 1.3020% (0.22 0.08 0.02) = 1.302% kept HB3 PRO 104 - HN HIS+ 98 6.667% * 1.2576% (0.22 0.08 0.02) = 1.258% kept HB2 GLU- 50 - HN HIS+ 98 6.667% * 1.1476% (0.76 0.02 0.02) = 1.148% kept HG2 MET 126 - HN HIS+ 98 6.667% * 1.0904% (0.72 0.02 0.02) = 1.090% kept HG3 GLU- 107 - HN HIS+ 98 6.667% * 1.0904% (0.72 0.02 0.02) = 1.090% kept HB3 GLU- 75 - HN HIS+ 98 6.667% * 0.8480% (0.14 0.08 0.02) = 0.848% HG3 MET 118 - HN HIS+ 98 6.667% * 0.7900% (0.52 0.02 0.02) = 0.790% HA1 GLY 58 - HN HIS+ 98 6.667% * 0.5105% (0.34 0.02 0.02) = 0.511% Peak 1155 (1.84, 9.25, 131.84 ppm): 11 chemical-shift based assignments, quality = 0.712, support = 0.987, residual support = 5.04: HB2 LYS+ 66 - HN ILE 100 9.091% * 41.7864% (0.96 0.75 4.57) = 41.786% kept HD3 PRO 52 - HN ILE 100 9.091% * 30.2854% (0.26 2.02 10.33) = 30.285% kept HB3 PRO 59 - HN ILE 100 9.091% * 17.8630% (1.00 0.31 0.02) = 17.863% kept HB VAL 73 - HN ILE 100 9.091% * 5.0818% (0.64 0.14 0.02) = 5.082% kept HG3 PRO 112 - HN ILE 100 9.091% * 1.1546% (1.00 0.02 0.02) = 1.155% kept HB2 PRO 59 - HN ILE 100 9.091% * 1.0922% (0.94 0.02 0.02) = 1.092% kept HB3 LYS+ 72 - HN ILE 100 9.091% * 0.7469% (0.64 0.02 0.02) = 0.747% HB2 PRO 104 - HN ILE 100 9.091% * 0.7003% (0.60 0.02 0.02) = 0.700% HD3 LYS+ 117 - HN ILE 100 9.091% * 0.6075% (0.52 0.02 0.02) = 0.607% HD3 LYS+ 72 - HN ILE 100 9.091% * 0.3939% (0.34 0.02 0.02) = 0.394% HB2 GLU- 109 - HN ILE 100 9.091% * 0.2879% (0.25 0.02 0.02) = 0.288% Peak 1156 (7.34, 8.97, 124.91 ppm): 24 chemical-shift based assignments, quality = 0.193, support = 2.19, residual support = 8.1: HE21 GLN 16 - HN LEU 17 4.167% * 26.3649% (0.16 4.07 22.84) = 26.365% kept QE PHE 34 - HN LEU 17 4.167% * 13.6257% (0.16 2.09 5.39) = 13.626% kept HZ PHE 34 - HN LEU 17 4.167% * 13.2074% (0.16 2.03 5.39) = 13.207% kept QD PHE 34 - HN LEU 17 4.167% * 10.7328% (0.09 2.81 5.39) = 10.733% kept HZ2 TRP 51 - HN THR 96 4.167% * 10.0108% (0.46 0.54 0.24) = 10.011% kept HE21 GLN 16 - HN ARG+ 22 4.167% * 5.8256% (0.08 1.72 0.02) = 5.826% kept HZ2 TRP 51 - HN LEU 17 4.167% * 5.3830% (0.16 0.83 0.48) = 5.383% kept HE21 GLN 16 - HN THR 96 4.167% * 4.3840% (0.46 0.24 0.02) = 4.384% kept HZ2 TRP 51 - HN ARG+ 22 4.167% * 4.3381% (0.08 1.28 0.02) = 4.338% kept HZ PHE 34 - HN THR 96 4.167% * 1.6489% (0.46 0.09 0.02) = 1.649% kept QE PHE 34 - HN THR 96 4.167% * 1.6489% (0.46 0.09 0.02) = 1.649% kept QD PHE 34 - HN THR 96 4.167% * 0.9673% (0.27 0.09 0.02) = 0.967% QE PHE 34 - HN ARG+ 22 4.167% * 0.8409% (0.08 0.25 0.02) = 0.841% HZ PHE 34 - HN ARG+ 22 4.167% * 0.3457% (0.08 0.10 0.02) = 0.346% HN VAL 47 - HN THR 96 4.167% * 0.1886% (0.23 0.02 0.02) = 0.189% HN ARG+ 84 - HN THR 96 4.167% * 0.1593% (0.20 0.02 0.02) = 0.159% HE22 GLN 102 - HN THR 96 4.167% * 0.0679% (0.08 0.02 0.02) = 0.068% HN VAL 47 - HN LEU 17 4.167% * 0.0657% (0.08 0.02 0.12) = 0.066% HN ARG+ 84 - HN LEU 17 4.167% * 0.0555% (0.07 0.02 0.02) = 0.055% QD PHE 34 - HN ARG+ 22 4.167% * 0.0398% (0.05 0.02 0.02) = 0.040% HN VAL 47 - HN ARG+ 22 4.167% * 0.0342% (0.04 0.02 0.02) = 0.034% HN ARG+ 84 - HN ARG+ 22 4.167% * 0.0289% (0.04 0.02 0.02) = 0.029% HE22 GLN 102 - HN LEU 17 4.167% * 0.0236% (0.03 0.02 0.02) = 0.024% HE22 GLN 102 - HN ARG+ 22 4.167% * 0.0123% (0.02 0.02 0.02) = 0.012% Peak 1157 (0.02, 8.96, 127.54 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 3.32, residual support = 13.1: QG2 ILE 19 - HN MET 97 100.000% *100.0000% (0.57 3.32 13.06) = 100.000% kept Peak 1158 (0.02, 8.97, 124.91 ppm): 3 chemical-shift based assignments, quality = 0.233, support = 1.88, residual support = 3.81: QG2 ILE 19 - HN THR 96 33.333% * 81.1090% (0.27 2.10 4.60) = 81.109% kept QG2 ILE 19 - HN LEU 17 33.333% * 11.6406% (0.09 0.86 0.63) = 11.641% kept QG2 ILE 19 - HN ARG+ 22 33.333% * 7.2504% (0.05 1.03 0.11) = 7.250% kept Peak 1159 (2.15, 7.32, 121.07 ppm): 26 chemical-shift based assignments, quality = 0.323, support = 3.05, residual support = 56.0: O HG3 GLN 16 - HE21 GLN 16 3.846% * 47.0513% (0.38 10.0 2.60 35.12) = 47.051% kept O HG2 GLN 16 - HE21 GLN 16 3.846% * 17.2708% (0.14 10.0 3.37 35.12) = 17.271% kept HD3 PRO 52 - HE21 GLN 16 3.846% * 12.5522% (0.29 1.0 7.09 258.54) = 12.552% kept HD3 PRO 52 - HN ARG+ 84 3.846% * 5.7598% (0.45 1.0 2.06 11.22) = 5.760% kept HB3 LYS+ 78 - HE21 GLN 16 3.846% * 5.5693% (0.55 1.0 1.66 0.37) = 5.569% kept HB VAL 47 - HE21 GLN 16 3.846% * 3.7279% (0.28 1.0 2.14 6.91) = 3.728% kept HB3 GLU- 75 - HE21 GLN 16 3.846% * 1.9304% (0.37 1.0 0.86 0.02) = 1.930% kept HA1 GLY 58 - HE21 GLN 16 3.846% * 1.7620% (0.16 1.0 1.76 1.21) = 1.762% kept HB2 ASP- 82 - HE21 GLN 16 3.846% * 1.1706% (0.21 1.0 0.88 0.02) = 1.171% kept HB2 ASP- 82 - HN ARG+ 84 3.846% * 1.0980% (0.34 1.0 0.53 0.02) = 1.098% kept HB2 ASP- 28 - HE21 GLN 16 3.846% * 0.9417% (0.28 1.0 0.54 0.02) = 0.942% HG3 GLN 102 - HE21 GLN 16 3.846% * 0.3846% (0.41 1.0 0.15 0.11) = 0.385% HB3 LYS+ 78 - HN ARG+ 84 3.846% * 0.1063% (0.86 1.0 0.02 0.02) = 0.106% HG2 PRO 104 - HN ARG+ 84 3.846% * 0.1023% (0.83 1.0 0.02 0.02) = 0.102% HG3 GLN 102 - HN ARG+ 84 3.846% * 0.0793% (0.64 1.0 0.02 0.02) = 0.079% HG3 GLN 16 - HN ARG+ 84 3.846% * 0.0743% (0.60 1.0 0.02 0.02) = 0.074% HB3 GLU- 75 - HN ARG+ 84 3.846% * 0.0711% (0.58 1.0 0.02 0.02) = 0.071% HG2 PRO 104 - HE21 GLN 16 3.846% * 0.0648% (0.53 1.0 0.02 0.02) = 0.065% HB VAL 47 - HN ARG+ 84 3.846% * 0.0549% (0.45 1.0 0.02 0.02) = 0.055% HB2 ASP- 28 - HN ARG+ 84 3.846% * 0.0549% (0.45 1.0 0.02 0.02) = 0.055% HG2 GLN 102 - HN ARG+ 84 3.846% * 0.0460% (0.37 1.0 0.02 0.02) = 0.046% HA1 GLY 58 - HN ARG+ 84 3.846% * 0.0316% (0.26 1.0 0.02 0.02) = 0.032% HG2 GLN 102 - HE21 GLN 16 3.846% * 0.0291% (0.24 1.0 0.02 0.11) = 0.029% HG2 GLN 16 - HN ARG+ 84 3.846% * 0.0273% (0.22 1.0 0.02 0.02) = 0.027% HB3 PRO 104 - HN ARG+ 84 3.846% * 0.0242% (0.20 1.0 0.02 0.02) = 0.024% HB3 PRO 104 - HE21 GLN 16 3.846% * 0.0154% (0.12 1.0 0.02 0.02) = 0.015% Peak 1160 (3.15, 7.32, 121.07 ppm): 22 chemical-shift based assignments, quality = 0.633, support = 4.22, residual support = 124.3: HD3 PRO 52 - HE21 GLN 16 4.545% * 46.6283% (0.63 7.09 258.54) = 46.628% kept HD3 PRO 52 - HN ARG+ 84 4.545% * 21.3960% (0.99 2.06 11.22) = 21.396% kept HD2 ARG+ 53 - HE21 GLN 16 4.545% * 7.7292% (0.63 1.18 0.15) = 7.729% kept HD3 ARG+ 84 - HN ARG+ 84 4.545% * 6.2624% (0.17 3.44 15.76) = 6.262% kept HB3 PHE 34 - HE21 GLN 16 4.545% * 4.4239% (0.26 1.63 7.29) = 4.424% kept HD3 PRO 35 - HE21 GLN 16 4.545% * 3.1873% (0.60 0.51 0.02) = 3.187% kept HA1 GLY 58 - HE21 GLN 16 4.545% * 2.7645% (0.15 1.76 1.21) = 2.765% kept HD2 ARG+ 53 - HN ARG+ 84 4.545% * 2.2782% (0.99 0.22 0.02) = 2.278% kept HE3 LYS+ 81 - HE21 GLN 16 4.545% * 1.9572% (0.21 0.87 1.17) = 1.957% kept HE3 LYS+ 117 - HE21 GLN 16 4.545% * 1.7493% (0.31 0.55 0.10) = 1.749% kept HD3 ARG+ 84 - HE21 GLN 16 4.545% * 0.3076% (0.11 0.27 0.02) = 0.308% HE3 LYS+ 72 - HE21 GLN 16 4.545% * 0.2400% (0.28 0.08 0.02) = 0.240% HD3 PRO 35 - HN ARG+ 84 4.545% * 0.1967% (0.94 0.02 0.02) = 0.197% HB3 HIS+ 98 - HN ARG+ 84 4.545% * 0.1920% (0.92 0.02 0.02) = 0.192% HB3 HIS+ 98 - HE21 GLN 16 4.545% * 0.1215% (0.58 0.02 0.02) = 0.122% HE3 LYS+ 108 - HN ARG+ 84 4.545% * 0.1012% (0.48 0.02 0.02) = 0.101% HE3 LYS+ 117 - HN ARG+ 84 4.545% * 0.1012% (0.48 0.02 0.02) = 0.101% HE3 LYS+ 72 - HN ARG+ 84 4.545% * 0.0932% (0.45 0.02 0.02) = 0.093% HB3 PHE 34 - HN ARG+ 84 4.545% * 0.0855% (0.41 0.02 0.02) = 0.085% HE3 LYS+ 81 - HN ARG+ 84 4.545% * 0.0709% (0.34 0.02 0.02) = 0.071% HE3 LYS+ 108 - HE21 GLN 16 4.545% * 0.0641% (0.31 0.02 0.38) = 0.064% HA1 GLY 58 - HN ARG+ 84 4.545% * 0.0495% (0.24 0.02 0.02) = 0.050% Peak 1161 (3.39, 7.32, 121.07 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 4.7, residual support = 135.2: HD3 PRO 52 - HE21 GLN 16 16.667% * 50.8466% (0.61 7.09 258.54) = 50.847% kept HD3 PRO 52 - HN ARG+ 84 16.667% * 23.3317% (0.96 2.06 11.22) = 23.332% kept HB3 TRP 51 - HE21 GLN 16 16.667% * 14.0034% (0.48 2.47 6.21) = 14.003% kept HB3 TYR 83 - HN ARG+ 84 16.667% * 8.6547% (0.25 2.96 2.10) = 8.655% kept HB3 TRP 51 - HN ARG+ 84 16.667% * 1.9655% (0.76 0.22 0.02) = 1.965% kept HB3 TYR 83 - HE21 GLN 16 16.667% * 1.1981% (0.16 0.65 5.82) = 1.198% kept Peak 1162 (3.71, 7.53, 115.71 ppm): 12 chemical-shift based assignments, quality = 0.419, support = 3.62, residual support = 81.1: O HA LYS+ 81 - HN ASP- 82 8.333% * 40.2007% (0.27 10.0 1.89 2.34) = 40.201% kept HD3 PRO 52 - HE21 GLN 16 8.333% * 25.5358% (0.46 1.0 7.09 258.54) = 25.536% kept HA ILE 48 - HE21 GLN 16 8.333% * 19.4400% (0.57 1.0 4.41 20.19) = 19.440% kept HD3 PRO 52 - HN ASP- 82 8.333% * 7.6961% (0.80 1.0 1.24 0.65) = 7.696% kept HD2 PRO 52 - HE21 GLN 16 8.333% * 3.9202% (0.26 1.0 1.97 258.54) = 3.920% kept HA LYS+ 81 - HE21 GLN 16 8.333% * 1.6671% (0.16 1.0 1.35 1.17) = 1.667% kept HD2 PRO 52 - HN ASP- 82 8.333% * 1.1040% (0.44 1.0 0.32 0.65) = 1.104% kept HB2 HIS+ 4 - HN ASP- 82 8.333% * 0.1529% (0.99 1.0 0.02 0.02) = 0.153% HA ILE 48 - HN ASP- 82 8.333% * 0.1521% (0.98 1.0 0.02 0.02) = 0.152% HB2 HIS+ 4 - HE21 GLN 16 8.333% * 0.0886% (0.57 1.0 0.02 0.02) = 0.089% HA SER 27 - HN ASP- 82 8.333% * 0.0268% (0.17 1.0 0.02 0.02) = 0.027% HA SER 27 - HE21 GLN 16 8.333% * 0.0156% (0.10 1.0 0.02 0.02) = 0.016% Peak 1163 (3.43, 7.53, 115.71 ppm): 16 chemical-shift based assignments, quality = 0.557, support = 3.89, residual support = 106.0: HD3 PRO 52 - HE21 GLN 16 6.250% * 40.0539% (0.55 7.09 258.54) = 40.054% kept HD3 PRO 52 - HN ASP- 82 6.250% * 12.0717% (0.94 1.24 0.65) = 12.072% kept HB THR 79 - HN ASP- 82 6.250% * 9.6276% (0.94 1.00 2.09) = 9.628% kept HB THR 79 - HE21 GLN 16 6.250% * 9.2903% (0.54 1.66 1.55) = 9.290% kept HA VAL 62 - HE21 GLN 16 6.250% * 8.4190% (0.37 2.20 6.77) = 8.419% kept HA THR 39 - HE21 GLN 16 6.250% * 6.1055% (0.57 1.03 3.08) = 6.106% kept HA ILE 48 - HE21 GLN 16 6.250% * 4.2565% (0.09 4.41 20.19) = 4.256% kept HA VAL 80 - HN ASP- 82 6.250% * 4.1891% (0.20 2.07 0.10) = 4.189% kept HA VAL 80 - HE21 GLN 16 6.250% * 3.0157% (0.11 2.57 8.35) = 3.016% kept HB3 TRP 51 - HE21 GLN 16 6.250% * 2.2580% (0.09 2.47 6.21) = 2.258% kept HA THR 39 - HN ASP- 82 6.250% * 0.2040% (0.99 0.02 0.02) = 0.204% HB2 SER 69 - HN ASP- 82 6.250% * 0.1973% (0.95 0.02 0.02) = 0.197% HA VAL 62 - HN ASP- 82 6.250% * 0.1322% (0.64 0.02 0.02) = 0.132% HB2 SER 69 - HE21 GLN 16 6.250% * 0.1143% (0.55 0.02 5.60) = 0.114% HA ILE 48 - HN ASP- 82 6.250% * 0.0333% (0.16 0.02 0.02) = 0.033% HB3 TRP 51 - HN ASP- 82 6.250% * 0.0315% (0.15 0.02 0.02) = 0.032% Peak 1164 (3.44, 8.24, 118.99 ppm): 18 chemical-shift based assignments, quality = 0.606, support = 2.9, residual support = 8.95: O HA VAL 80 - HN LYS+ 81 5.556% * 68.6968% (0.54 10.0 3.38 11.78) = 68.697% kept HD3 PRO 52 - HN THR 106 5.556% * 12.7006% (0.86 1.0 2.31 5.35) = 12.701% kept HD3 PRO 52 - HN LYS+ 81 5.556% * 8.4908% (0.79 1.0 1.68 1.80) = 8.491% kept HB THR 79 - HN LYS+ 81 5.556% * 8.2559% (0.72 1.0 1.79 0.29) = 8.256% kept HA ILE 48 - HN LYS+ 81 5.556% * 0.6282% (0.16 1.0 0.61 0.02) = 0.628% HA ILE 48 - HN THR 106 5.556% * 0.4079% (0.18 1.0 0.36 0.02) = 0.408% HA VAL 62 - HN THR 106 5.556% * 0.1157% (0.91 1.0 0.02 0.02) = 0.116% HA VAL 62 - HN LYS+ 81 5.556% * 0.1060% (0.83 1.0 0.02 0.02) = 0.106% HB THR 79 - HN THR 106 5.556% * 0.1005% (0.79 1.0 0.02 0.02) = 0.101% HB2 SER 69 - HN THR 106 5.556% * 0.0968% (0.76 1.0 0.02 0.02) = 0.097% HB2 SER 69 - HN LYS+ 81 5.556% * 0.0887% (0.70 1.0 0.02 0.02) = 0.089% HA THR 39 - HN THR 106 5.556% * 0.0750% (0.59 1.0 0.02 0.02) = 0.075% HA VAL 80 - HN THR 106 5.556% * 0.0750% (0.59 1.0 0.02 0.02) = 0.075% HA THR 39 - HN LYS+ 81 5.556% * 0.0687% (0.54 1.0 0.02 0.02) = 0.069% HA1 GLY 71 - HN THR 106 5.556% * 0.0258% (0.20 1.0 0.02 0.02) = 0.026% HA1 GLY 71 - HN LYS+ 81 5.556% * 0.0236% (0.19 1.0 0.02 0.02) = 0.024% HD3 PRO 31 - HN THR 106 5.556% * 0.0229% (0.18 1.0 0.02 0.02) = 0.023% HD3 PRO 31 - HN LYS+ 81 5.556% * 0.0210% (0.16 1.0 0.02 0.02) = 0.021% Peak 1165 (1.86, 8.59, 119.88 ppm): 10 chemical-shift based assignments, quality = 0.468, support = 0.825, residual support = 1.21: HG3 LYS+ 120 - HN VAL 80 10.000% * 51.0628% (0.59 0.77 0.84) = 51.063% kept HD3 PRO 52 - HN VAL 80 10.000% * 35.9087% (0.27 1.19 2.16) = 35.909% kept HB3 LYS+ 72 - HN VAL 80 10.000% * 6.8524% (0.67 0.09 0.02) = 6.852% kept HB2 PRO 104 - HN VAL 80 10.000% * 1.5979% (0.71 0.02 0.02) = 1.598% kept HB3 ARG+ 84 - HN VAL 80 10.000% * 1.5116% (0.67 0.02 0.02) = 1.512% kept HB2 GLU- 10 - HN VAL 80 10.000% * 0.9047% (0.40 0.02 0.02) = 0.905% HB2 LYS+ 66 - HN VAL 80 10.000% * 0.6792% (0.30 0.02 0.02) = 0.679% HB3 GLN 16 - HN VAL 80 10.000% * 0.6118% (0.27 0.02 8.35) = 0.612% HG3 PRO 112 - HN VAL 80 10.000% * 0.4355% (0.19 0.02 0.02) = 0.435% HB3 PRO 59 - HN VAL 80 10.000% * 0.4355% (0.19 0.02 0.02) = 0.435% Peak 1166 (1.62, 8.59, 119.88 ppm): 13 chemical-shift based assignments, quality = 0.817, support = 0.679, residual support = 0.595: HD2 LYS+ 120 - HN VAL 80 7.692% * 40.1373% (0.95 0.83 0.84) = 40.137% kept HG3 LYS+ 78 - HN VAL 80 7.692% * 27.5297% (0.88 0.61 0.15) = 27.530% kept HB2 LEU 67 - HN VAL 80 7.692% * 17.3395% (0.98 0.35 0.02) = 17.340% kept HD3 PRO 52 - HN VAL 80 7.692% * 9.7684% (0.16 1.19 2.16) = 9.768% kept HB ILE 100 - HN VAL 80 7.692% * 1.0001% (0.98 0.02 0.02) = 1.000% kept HG12 ILE 101 - HN VAL 80 7.692% * 0.9979% (0.98 0.02 0.02) = 0.998% HG LEU 23 - HN VAL 80 7.692% * 0.9803% (0.96 0.02 0.02) = 0.980% HG2 LYS+ 110 - HN VAL 80 7.692% * 0.5662% (0.55 0.02 0.02) = 0.566% HG3 LYS+ 110 - HN VAL 80 7.692% * 0.5262% (0.52 0.02 0.02) = 0.526% HB3 LEU 17 - HN VAL 80 7.692% * 0.3754% (0.37 0.02 0.02) = 0.375% HB3 ARG+ 22 - HN VAL 80 7.692% * 0.2781% (0.27 0.02 0.02) = 0.278% HD3 LYS+ 32 - HN VAL 80 7.692% * 0.2781% (0.27 0.02 0.02) = 0.278% HB3 MET 97 - HN VAL 80 7.692% * 0.2227% (0.22 0.02 0.02) = 0.223% Not enough total support, support cutoff is 0.70 Peak unassigned. Peak 1167 (1.37, 8.59, 119.88 ppm): 10 chemical-shift based assignments, quality = 0.75, support = 1.06, residual support = 0.528: QG2 THR 39 - HN VAL 80 10.000% * 36.6870% (0.88 1.52 0.71) = 36.687% kept HB2 LYS+ 120 - HN VAL 80 10.000% * 22.8387% (0.85 0.98 0.84) = 22.839% kept HG LEU 74 - HN VAL 80 10.000% * 15.8224% (0.49 1.17 0.44) = 15.822% kept HB2 LYS+ 20 - HN VAL 80 10.000% * 11.0320% (0.82 0.49 0.02) = 11.032% kept HG3 LYS+ 20 - HN VAL 80 10.000% * 4.3211% (0.30 0.52 0.02) = 4.321% kept HG13 ILE 19 - HN VAL 80 10.000% * 3.5376% (0.55 0.23 0.02) = 3.538% kept HD3 LYS+ 20 - HN VAL 80 10.000% * 2.5076% (0.30 0.30 0.02) = 2.508% kept HB3 LYS+ 20 - HN VAL 80 10.000% * 2.4945% (0.98 0.09 0.02) = 2.495% kept QB ALA 91 - HN VAL 80 10.000% * 0.4318% (0.78 0.02 0.02) = 0.432% HG3 ARG+ 22 - HN VAL 80 10.000% * 0.3271% (0.59 0.02 0.02) = 0.327% Peak 1168 (2.63, 9.03, 108.30 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 0.651, residual support = 1.86: HB3 ASP- 82 - HN THR 79 16.667% * 42.4125% (0.94 0.75 2.09) = 42.413% kept HD3 PRO 52 - HN THR 79 16.667% * 32.1757% (0.80 0.67 2.95) = 32.176% kept HE2 LYS+ 20 - HN THR 79 16.667% * 19.4656% (0.57 0.58 0.14) = 19.466% kept HA1 GLY 58 - HN THR 79 16.667% * 5.0776% (1.00 0.09 0.02) = 5.078% kept HB2 ASP- 25 - HN THR 79 16.667% * 0.6290% (0.53 0.02 0.02) = 0.629% HB3 ASP- 36 - HN THR 79 16.667% * 0.2396% (0.20 0.02 0.02) = 0.240% Peak 1169 (0.91, 7.59, 122.90 ppm): 36 chemical-shift based assignments, quality = 0.533, support = 2.98, residual support = 8.18: HG2 LYS+ 78 - HN LYS+ 78 2.778% * 49.4488% (0.90 3.89 8.47) = 49.449% kept QD1 LEU 67 - HE21 GLN 16 2.778% * 9.8491% (0.23 3.08 15.05) = 9.849% kept QG1 VAL 47 - HE21 GLN 16 2.778% * 8.3356% (0.22 2.75 6.91) = 8.336% kept HG13 ILE 68 - HE21 GLN 16 2.778% * 5.5822% (0.24 1.69 6.94) = 5.582% kept QG1 VAL 80 - HE21 GLN 16 2.778% * 4.7313% (0.12 2.88 8.35) = 4.731% kept HG2 LYS+ 78 - HE21 GLN 16 2.778% * 4.6675% (0.24 1.41 0.37) = 4.667% kept HG LEU 74 - HE21 GLN 16 2.778% * 4.6255% (0.14 2.35 12.10) = 4.626% kept QG2 VAL 47 - HE21 GLN 16 2.778% * 1.8942% (0.05 2.84 6.91) = 1.894% kept QG2 VAL 87 - HE21 GLN 16 2.778% * 1.8355% (0.23 0.56 0.02) = 1.835% kept QD1 LEU 17 - HE21 GLN 16 2.778% * 1.8058% (0.05 2.40 22.84) = 1.806% kept QG2 VAL 73 - HE21 GLN 16 2.778% * 1.4811% (0.17 0.60 1.72) = 1.481% kept HG LEU 74 - HN LYS+ 78 2.778% * 0.9562% (0.54 0.13 0.02) = 0.956% QG2 VAL 105 - HE21 GLN 16 2.778% * 0.7236% (0.21 0.25 0.02) = 0.724% QD1 ILE 100 - HE21 GLN 16 2.778% * 0.6858% (0.10 0.48 0.38) = 0.686% QG1 VAL 122 - HE21 GLN 16 2.778% * 0.5316% (0.08 0.46 0.02) = 0.532% HG13 ILE 68 - HN LYS+ 78 2.778% * 0.2540% (0.90 0.02 0.02) = 0.254% QG2 VAL 87 - HN LYS+ 78 2.778% * 0.2501% (0.89 0.02 0.02) = 0.250% QD1 LEU 67 - HN LYS+ 78 2.778% * 0.2451% (0.87 0.02 0.02) = 0.245% QG1 VAL 47 - HN LYS+ 78 2.778% * 0.2324% (0.83 0.02 0.02) = 0.232% QG2 VAL 105 - HN LYS+ 78 2.778% * 0.2248% (0.80 0.02 0.02) = 0.225% QG1 VAL 40 - HE21 GLN 16 2.778% * 0.2199% (0.04 0.37 0.35) = 0.220% QG2 VAL 73 - HN LYS+ 78 2.778% * 0.1882% (0.67 0.02 0.02) = 0.188% HD3 LYS+ 120 - HN LYS+ 78 2.778% * 0.1882% (0.67 0.02 0.02) = 0.188% QG2 VAL 99 - HN LYS+ 78 2.778% * 0.1780% (0.63 0.02 0.02) = 0.178% QG1 VAL 105 - HE21 GLN 16 2.778% * 0.1745% (0.05 0.26 0.02) = 0.174% QG1 VAL 80 - HN LYS+ 78 2.778% * 0.1261% (0.45 0.02 0.15) = 0.126% QD1 ILE 100 - HN LYS+ 78 2.778% * 0.1108% (0.39 0.02 0.02) = 0.111% QG1 VAL 122 - HN LYS+ 78 2.778% * 0.0884% (0.31 0.02 0.02) = 0.088% QD1 LEU 17 - HN LYS+ 78 2.778% * 0.0577% (0.21 0.02 0.02) = 0.058% QG2 VAL 47 - HN LYS+ 78 2.778% * 0.0513% (0.18 0.02 0.02) = 0.051% QG2 VAL 125 - HN LYS+ 78 2.778% * 0.0513% (0.18 0.02 0.02) = 0.051% QG1 VAL 105 - HN LYS+ 78 2.778% * 0.0513% (0.18 0.02 0.02) = 0.051% HD3 LYS+ 120 - HE21 GLN 16 2.778% * 0.0490% (0.17 0.02 0.15) = 0.049% QG2 VAL 99 - HE21 GLN 16 2.778% * 0.0464% (0.17 0.02 0.61) = 0.046% QG1 VAL 40 - HN LYS+ 78 2.778% * 0.0454% (0.16 0.02 0.02) = 0.045% QG2 VAL 125 - HE21 GLN 16 2.778% * 0.0134% (0.05 0.02 0.02) = 0.013% Peak 1170 (8.53, 8.15, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.248, support = 0.96, residual support = 1.67: T HN HIS+ 4 - HN SER 77 100.000% *100.0000% (0.25 10.00 0.96 1.67) = 100.000% kept Peak 1171 (1.98, 8.45, 129.16 ppm): 12 chemical-shift based assignments, quality = 0.535, support = 2.3, residual support = 59.8: HD3 PRO 52 - HN LEU 74 8.333% * 40.2493% (0.34 3.84 147.26) = 40.249% kept HG3 PRO 104 - HN LEU 74 8.333% * 32.2557% (0.79 1.32 0.46) = 32.256% kept HB2 LYS+ 108 - HN LEU 74 8.333% * 12.5242% (0.97 0.42 0.12) = 12.524% kept HB3 GLU- 75 - HN LEU 74 8.333% * 11.0883% (0.15 2.42 3.69) = 11.088% kept HB VAL 105 - HN LEU 74 8.333% * 2.0090% (0.25 0.26 0.31) = 2.009% kept HB3 GLU- 109 - HN LEU 74 8.333% * 0.9740% (0.31 0.10 0.02) = 0.974% HG2 PRO 86 - HN LEU 74 8.333% * 0.2084% (0.34 0.02 0.02) = 0.208% HB2 HIS+ 14 - HN LEU 74 8.333% * 0.1699% (0.27 0.02 0.02) = 0.170% HB VAL 122 - HN LEU 74 8.333% * 0.1699% (0.27 0.02 2.84) = 0.170% HB VAL 13 - HN LEU 74 8.333% * 0.1360% (0.22 0.02 0.02) = 0.136% HG3 PRO 116 - HN LEU 74 8.333% * 0.1209% (0.20 0.02 0.02) = 0.121% HG2 GLU- 64 - HN LEU 74 8.333% * 0.0943% (0.15 0.02 0.02) = 0.094% Peak 1172 (3.45, 7.57, 118.56 ppm): 20 chemical-shift based assignments, quality = 0.67, support = 4.4, residual support = 121.2: HD3 PRO 52 - HE21 GLN 16 5.000% * 45.4432% (0.77 7.09 258.54) = 45.443% kept HA VAL 80 - HE21 GLN 16 5.000% * 17.4282% (0.81 2.57 8.35) = 17.428% kept HA VAL 62 - HE21 GLN 16 5.000% * 10.8323% (0.59 2.20 6.77) = 10.832% kept HA ILE 48 - HE21 GLN 16 5.000% * 6.8790% (0.19 4.41 20.19) = 6.879% kept HD3 PRO 52 - HN VAL 65 5.000% * 6.1576% (0.94 0.78 0.02) = 6.158% kept HB THR 79 - HE21 GLN 16 5.000% * 4.2250% (0.30 1.66 1.55) = 4.225% kept HD3 PRO 31 - HE21 GLN 16 5.000% * 3.7701% (0.52 0.86 0.13) = 3.770% kept HB3 PRO 31 - HE21 GLN 16 5.000% * 2.9600% (0.36 0.97 0.13) = 2.960% kept HA THR 39 - HE21 GLN 16 5.000% * 1.3881% (0.16 1.03 3.08) = 1.388% kept HA VAL 80 - HN VAL 65 5.000% * 0.1667% (1.00 0.02 0.02) = 0.167% HA VAL 62 - HN VAL 65 5.000% * 0.1213% (0.73 0.02 0.02) = 0.121% HA1 GLY 71 - HN VAL 65 5.000% * 0.1148% (0.69 0.02 0.02) = 0.115% HD3 PRO 31 - HN VAL 65 5.000% * 0.1081% (0.65 0.02 0.02) = 0.108% HA1 GLY 71 - HE21 GLN 16 5.000% * 0.0933% (0.56 0.02 0.02) = 0.093% HB3 PRO 31 - HN VAL 65 5.000% * 0.0749% (0.45 0.02 0.02) = 0.075% HB THR 79 - HN VAL 65 5.000% * 0.0627% (0.37 0.02 0.02) = 0.063% HB2 SER 69 - HN VAL 65 5.000% * 0.0570% (0.34 0.02 0.02) = 0.057% HB2 SER 69 - HE21 GLN 16 5.000% * 0.0463% (0.28 0.02 5.60) = 0.046% HA ILE 48 - HN VAL 65 5.000% * 0.0384% (0.23 0.02 0.02) = 0.038% HA THR 39 - HN VAL 65 5.000% * 0.0331% (0.20 0.02 0.02) = 0.033% Peak 1173 (1.44, 7.57, 118.56 ppm): 20 chemical-shift based assignments, quality = 0.492, support = 1.15, residual support = 4.17: HG3 LYS+ 55 - HE21 GLN 16 5.000% * 18.1821% (0.68 1.10 2.71) = 18.182% kept HG LEU 74 - HE21 GLN 16 5.000% * 15.3009% (0.27 2.35 12.10) = 15.301% kept HB3 LYS+ 60 - HE21 GLN 16 5.000% * 15.1697% (0.80 0.78 0.12) = 15.170% kept HD3 LYS+ 44 - HE21 GLN 16 5.000% * 10.8410% (0.39 1.13 6.79) = 10.841% kept HG LEU 90 - HE21 GLN 16 5.000% * 10.0974% (0.81 0.51 0.02) = 10.097% kept HG LEU 74 - HN VAL 65 5.000% * 6.9389% (0.33 0.87 0.02) = 6.939% kept HB3 LEU 67 - HE21 GLN 16 5.000% * 6.3228% (0.14 1.82 15.05) = 6.323% kept QG2 THR 38 - HE21 GLN 16 5.000% * 5.2420% (0.13 1.72 1.97) = 5.242% kept HG3 LYS+ 108 - HE21 GLN 16 5.000% * 4.4658% (0.39 0.46 0.38) = 4.466% kept HD3 LYS+ 113 - HE21 GLN 16 5.000% * 4.0415% (0.65 0.26 0.02) = 4.041% kept QB ALA 37 - HE21 GLN 16 5.000% * 0.9283% (0.13 0.30 0.02) = 0.928% HG LEU 90 - HN VAL 65 5.000% * 0.4859% (1.00 0.02 0.02) = 0.486% HB3 LYS+ 60 - HN VAL 65 5.000% * 0.4773% (0.98 0.02 0.02) = 0.477% HG3 LYS+ 55 - HN VAL 65 5.000% * 0.4068% (0.83 0.02 0.02) = 0.407% HD3 LYS+ 113 - HN VAL 65 5.000% * 0.3899% (0.80 0.02 0.02) = 0.390% HG3 LYS+ 108 - HN VAL 65 5.000% * 0.2370% (0.49 0.02 0.02) = 0.237% HD3 LYS+ 44 - HN VAL 65 5.000% * 0.2370% (0.49 0.02 0.02) = 0.237% HB3 LEU 67 - HN VAL 65 5.000% * 0.0853% (0.17 0.02 0.02) = 0.085% QB ALA 37 - HN VAL 65 5.000% * 0.0751% (0.15 0.02 0.02) = 0.075% QG2 THR 38 - HN VAL 65 5.000% * 0.0751% (0.15 0.02 0.02) = 0.075% Peak 1174 (1.08, 9.08, 129.85 ppm): 4 chemical-shift based assignments, quality = 0.967, support = 2.26, residual support = 11.2: HG LEU 74 - HN LYS+ 66 25.000% * 91.2932% (0.97 2.46 12.29) = 91.293% kept QG2 THR 95 - HN LYS+ 66 25.000% * 7.9512% (0.99 0.21 0.14) = 7.951% kept QG2 THR 79 - HN LYS+ 66 25.000% * 0.5214% (0.68 0.02 0.02) = 0.521% QG2 THR 61 - HN LYS+ 66 25.000% * 0.2343% (0.31 0.02 0.29) = 0.234% Peak 1175 (0.95, 7.57, 118.56 ppm): 22 chemical-shift based assignments, quality = 0.701, support = 1.51, residual support = 7.15: QG2 ILE 29 - HE21 GLN 16 4.545% * 17.2504% (0.80 1.87 2.62) = 17.250% kept HG LEU 74 - HE21 GLN 16 4.545% * 15.2644% (0.57 2.35 12.10) = 15.264% kept QD1 LEU 17 - HE21 GLN 16 4.545% * 14.4691% (0.52 2.40 22.84) = 14.469% kept HG12 ILE 29 - HE21 GLN 16 4.545% * 12.3762% (0.77 1.41 2.62) = 12.376% kept HG12 ILE 68 - HE21 GLN 16 4.545% * 9.5793% (0.80 1.04 6.94) = 9.579% kept QG2 VAL 62 - HE21 GLN 16 4.545% * 8.1270% (0.78 0.90 6.77) = 8.127% kept HG LEU 74 - HN VAL 65 4.545% * 6.9223% (0.70 0.87 0.02) = 6.922% kept HG3 LYS+ 63 - HE21 GLN 16 4.545% * 6.5377% (0.81 0.70 0.02) = 6.538% kept HG3 LYS+ 63 - HN VAL 65 4.545% * 5.4256% (1.00 0.47 0.02) = 5.426% kept QG1 VAL 105 - HE21 GLN 16 4.545% * 1.6702% (0.56 0.26 0.02) = 1.670% kept QG2 VAL 73 - HE21 GLN 16 4.545% * 0.9850% (0.14 0.60 1.72) = 0.985% HG12 ILE 68 - HN VAL 65 4.545% * 0.2271% (0.99 0.02 0.02) = 0.227% QG2 ILE 29 - HN VAL 65 4.545% * 0.2271% (0.99 0.02 0.02) = 0.227% QG2 VAL 62 - HN VAL 65 4.545% * 0.2211% (0.96 0.02 0.02) = 0.221% HG12 ILE 29 - HN VAL 65 4.545% * 0.2167% (0.94 0.02 0.02) = 0.217% QG1 VAL 105 - HN VAL 65 4.545% * 0.1574% (0.69 0.02 0.02) = 0.157% QD1 LEU 17 - HN VAL 65 4.545% * 0.1482% (0.65 0.02 0.02) = 0.148% QG2 VAL 99 - HN VAL 65 4.545% * 0.0453% (0.20 0.02 0.02) = 0.045% HD3 LYS+ 120 - HN VAL 65 4.545% * 0.0401% (0.17 0.02 0.02) = 0.040% QG2 VAL 73 - HN VAL 65 4.545% * 0.0401% (0.17 0.02 0.02) = 0.040% QG2 VAL 99 - HE21 GLN 16 4.545% * 0.0368% (0.16 0.02 0.61) = 0.037% HD3 LYS+ 120 - HE21 GLN 16 4.545% * 0.0326% (0.14 0.02 0.15) = 0.033% Peak 1176 (1.47, 7.40, 116.14 ppm): 10 chemical-shift based assignments, quality = 0.523, support = 1.68, residual support = 11.5: HB3 LEU 67 - HE21 GLN 16 10.000% * 59.1473% (0.73 1.82 15.05) = 59.147% kept HG LEU 74 - HE21 GLN 16 10.000% * 20.8688% (0.20 2.35 12.10) = 20.869% kept QB ALA 70 - HE21 GLN 16 10.000% * 10.0774% (0.39 0.59 0.99) = 10.077% kept HB3 LYS+ 60 - HE21 GLN 16 10.000% * 3.9470% (0.11 0.78 0.12) = 3.947% kept HG LEU 90 - HE21 GLN 16 10.000% * 3.3103% (0.15 0.51 0.02) = 3.310% kept HG LEU 74 - HN GLU- 64 10.000% * 1.0016% (0.27 0.08 0.02) = 1.002% kept HB3 LEU 67 - HN GLU- 64 10.000% * 0.8735% (0.98 0.02 0.02) = 0.874% QB ALA 70 - HN GLU- 64 10.000% * 0.4637% (0.52 0.02 0.02) = 0.464% HG LEU 90 - HN GLU- 64 10.000% * 0.1744% (0.20 0.02 0.02) = 0.174% HB3 LYS+ 60 - HN GLU- 64 10.000% * 0.1360% (0.15 0.02 0.02) = 0.136% Peak 1177 (4.17, 8.80, 119.98 ppm): 6 chemical-shift based assignments, quality = 0.33, support = 1.65, residual support = 8.19: HD3 PRO 52 - HN SER 69 16.667% * 88.8044% (0.36 1.80 9.22) = 88.804% kept HA VAL 73 - HN SER 69 16.667% * 8.4759% (0.11 0.57 0.02) = 8.476% kept HA MET 126 - HN SER 69 16.667% * 1.0048% (0.36 0.02 0.02) = 1.005% kept HA LYS+ 44 - HN SER 69 16.667% * 0.7405% (0.27 0.02 0.02) = 0.741% HA GLU- 64 - HN SER 69 16.667% * 0.5147% (0.19 0.02 0.02) = 0.515% HB2 SER 88 - HN SER 69 16.667% * 0.4596% (0.17 0.02 0.02) = 0.460% Peak 1178 (1.89, 7.21, 124.79 ppm): 11 chemical-shift based assignments, quality = 0.435, support = 3.56, residual support = 31.9: HD3 PRO 52 - HN TRP 51 9.091% * 67.8634% (0.29 5.10 45.43) = 67.863% kept HB3 GLN 16 - HN TRP 51 9.091% * 16.7102% (0.99 0.37 6.21) = 16.710% kept HB3 ARG+ 84 - HN TRP 51 9.091% * 11.0490% (0.68 0.35 0.02) = 11.049% kept HB2 GLU- 10 - HN TRP 51 9.091% * 0.8513% (0.92 0.02 0.02) = 0.851% HB3 CYS 123 - HN TRP 51 9.091% * 0.8270% (0.89 0.02 0.02) = 0.827% HG3 LYS+ 120 - HN TRP 51 9.091% * 0.7047% (0.76 0.02 0.02) = 0.705% HB3 MET 118 - HN TRP 51 9.091% * 0.6334% (0.68 0.02 0.02) = 0.633% HB3 GLU- 54 - HN TRP 51 9.091% * 0.4852% (0.52 0.02 0.02) = 0.485% HB3 GLN 102 - HN TRP 51 9.091% * 0.4489% (0.48 0.02 0.02) = 0.449% HD3 LYS+ 63 - HN TRP 51 9.091% * 0.2846% (0.31 0.02 0.02) = 0.285% HB3 GLU- 56 - HN TRP 51 9.091% * 0.1423% (0.15 0.02 0.02) = 0.142% Peak 1179 (1.76, 7.21, 124.79 ppm): 9 chemical-shift based assignments, quality = 0.44, support = 2.78, residual support = 19.7: HD3 PRO 52 - HN TRP 51 11.111% * 37.3265% (0.22 5.10 45.43) = 37.327% kept HB3 GLU- 50 - HN TRP 51 11.111% * 25.7045% (0.28 2.79 10.54) = 25.705% kept HB3 ARG+ 53 - HN TRP 51 11.111% * 13.3199% (0.56 0.71 0.02) = 13.320% kept HB VAL 94 - HN TRP 51 11.111% * 9.8073% (0.99 0.30 0.13) = 9.807% kept HB2 ARG+ 84 - HN TRP 51 11.111% * 9.2396% (0.99 0.28 0.02) = 9.240% kept HG2 LYS+ 108 - HN TRP 51 11.111% * 3.6919% (0.60 0.18 0.61) = 3.692% kept HB2 HIS+ 7 - HN TRP 51 11.111% * 0.6629% (1.00 0.02 0.02) = 0.663% HB3 PRO 116 - HN TRP 51 11.111% * 0.1312% (0.20 0.02 0.02) = 0.131% HG2 PRO 31 - HN TRP 51 11.111% * 0.1161% (0.17 0.02 0.02) = 0.116% Peak 1180 (0.92, 7.21, 124.79 ppm): 18 chemical-shift based assignments, quality = 0.644, support = 1.05, residual support = 0.398: QD1 LEU 17 - HN TRP 51 5.556% * 16.0982% (0.72 1.74 0.48) = 16.098% kept QG2 VAL 73 - HN TRP 51 5.556% * 11.8370% (0.99 0.94 0.02) = 11.837% kept HD3 LYS+ 120 - HN TRP 51 5.556% * 11.3080% (0.99 0.89 0.02) = 11.308% kept HG LEU 74 - HN TRP 51 5.556% * 9.3197% (0.62 1.17 0.78) = 9.320% kept HG12 ILE 29 - HN TRP 51 5.556% * 7.3734% (0.37 1.54 1.77) = 7.373% kept QG1 VAL 105 - HN TRP 51 5.556% * 5.8547% (0.68 0.67 0.11) = 5.855% kept QG2 VAL 99 - HN TRP 51 5.556% * 5.8390% (0.99 0.46 0.16) = 5.839% kept HG2 LYS+ 78 - HN TRP 51 5.556% * 4.5567% (0.52 0.68 0.13) = 4.557% kept QG1 VAL 47 - HN TRP 51 5.556% * 4.4169% (0.37 0.92 0.13) = 4.417% kept QG2 VAL 87 - HN TRP 51 5.556% * 4.3813% (0.48 0.71 0.02) = 4.381% kept QD1 ILE 100 - HN TRP 51 5.556% * 4.1318% (0.27 1.20 0.26) = 4.132% kept QG2 ILE 29 - HN TRP 51 5.556% * 3.8725% (0.28 1.09 1.77) = 3.873% kept QG2 VAL 62 - HN TRP 51 5.556% * 3.2650% (0.34 0.75 0.02) = 3.265% kept QG2 VAL 105 - HN TRP 51 5.556% * 3.2650% (0.34 0.75 0.11) = 3.265% kept HG12 ILE 68 - HN TRP 51 5.556% * 2.6613% (0.28 0.75 0.02) = 2.661% kept HG3 LYS+ 63 - HN TRP 51 5.556% * 1.5709% (0.20 0.62 0.02) = 1.571% kept HG13 ILE 68 - HN TRP 51 5.556% * 0.1343% (0.52 0.02 0.02) = 0.134% QD1 LEU 67 - HN TRP 51 5.556% * 0.1144% (0.45 0.02 0.02) = 0.114% Peak 1181 (0.83, 7.21, 124.79 ppm): 16 chemical-shift based assignments, quality = 0.8, support = 1.37, residual support = 1.08: QG1 VAL 13 - HN TRP 51 6.250% * 22.0578% (0.99 1.86 2.00) = 22.058% kept QD2 LEU 17 - HN TRP 51 6.250% * 15.4155% (0.76 1.68 0.48) = 15.415% kept QD1 ILE 29 - HN TRP 51 6.250% * 14.1372% (0.94 1.25 1.77) = 14.137% kept QD1 ILE 100 - HN TRP 51 6.250% * 12.8608% (0.89 1.20 0.26) = 12.861% kept QG2 VAL 13 - HN TRP 51 6.250% * 11.4691% (0.60 1.58 2.00) = 11.469% kept QG1 VAL 94 - HN TRP 51 6.250% * 9.6481% (0.94 0.85 0.13) = 9.648% kept HG LEU 74 - HN TRP 51 6.250% * 5.1642% (0.37 1.17 0.78) = 5.164% kept QD2 LEU 67 - HN TRP 51 6.250% * 3.3760% (0.37 0.75 0.02) = 3.376% kept HG3 LYS+ 111 - HN TRP 51 6.250% * 2.8262% (0.52 0.45 0.02) = 2.826% kept HG2 LYS+ 117 - HN TRP 51 6.250% * 2.2436% (0.52 0.36 0.02) = 2.244% kept HG2 LYS+ 113 - HN TRP 51 6.250% * 0.2351% (0.98 0.02 0.27) = 0.235% HG3 LYS+ 113 - HN TRP 51 6.250% * 0.2081% (0.86 0.02 0.27) = 0.208% QD2 LEU 90 - HN TRP 51 6.250% * 0.1552% (0.64 0.02 0.02) = 0.155% HG3 LYS+ 117 - HN TRP 51 6.250% * 0.0900% (0.37 0.02 0.02) = 0.090% HB ILE 101 - HN TRP 51 6.250% * 0.0598% (0.25 0.02 0.41) = 0.060% QB ALA 93 - HN TRP 51 6.250% * 0.0534% (0.22 0.02 0.02) = 0.053% Peak 1182 (3.07, 8.34, 118.74 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 2.65, residual support = 9.37: HD3 PRO 52 - HN GLU- 50 16.667% * 96.8783% (0.98 2.74 9.67) = 96.878% kept HA1 GLY 58 - HN GLU- 50 16.667% * 1.7995% (0.36 0.14 0.10) = 1.800% kept HB3 HIS+ 8 - HN GLU- 50 16.667% * 0.4334% (0.60 0.02 0.02) = 0.433% HB2 LYS+ 78 - HN GLU- 50 16.667% * 0.3478% (0.48 0.02 0.02) = 0.348% HB3 ASP- 25 - HN GLU- 50 16.667% * 0.3204% (0.44 0.02 0.02) = 0.320% HA VAL 47 - HN GLU- 50 16.667% * 0.2206% (0.31 0.02 0.02) = 0.221% Peak 1183 (3.49, 7.32, 122.31 ppm): 14 chemical-shift based assignments, quality = 0.469, support = 4.09, residual support = 106.4: HD3 PRO 52 - HE21 GLN 16 7.143% * 39.5219% (0.37 7.09 258.54) = 39.522% kept HD3 PRO 52 - HN VAL 47 7.143% * 22.4364% (0.93 1.60 4.29) = 22.436% kept HA ILE 48 - HN VAL 47 7.143% * 15.0868% (0.36 2.74 7.14) = 15.087% kept HA ILE 48 - HE21 GLN 16 7.143% * 9.6292% (0.14 4.41 20.19) = 9.629% kept HB3 SER 69 - HE21 GLN 16 7.143% * 4.6786% (0.36 0.87 5.60) = 4.679% kept HA1 GLY 30 - HE21 GLN 16 7.143% * 3.2469% (0.40 0.54 0.02) = 3.247% kept HB3 PRO 31 - HE21 GLN 16 7.143% * 2.1936% (0.15 0.97 0.13) = 2.194% kept HB3 SER 69 - HN VAL 47 7.143% * 1.4911% (0.90 0.11 0.02) = 1.491% kept HD3 PRO 31 - HE21 GLN 16 7.143% * 1.1486% (0.09 0.86 0.13) = 1.149% kept HA1 GLY 30 - HN VAL 47 7.143% * 0.3022% (1.00 0.02 0.02) = 0.302% HB3 PRO 31 - HN VAL 47 7.143% * 0.1137% (0.37 0.02 0.02) = 0.114% HD3 PRO 31 - HN VAL 47 7.143% * 0.0674% (0.22 0.02 0.02) = 0.067% HA1 GLY 71 - HN VAL 47 7.143% * 0.0599% (0.20 0.02 0.02) = 0.060% HA1 GLY 71 - HE21 GLN 16 7.143% * 0.0238% (0.08 0.02 0.02) = 0.024% Peak 1184 (0.10, 7.30, 114.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1185 (1.48, 7.32, 122.31 ppm): 12 chemical-shift based assignments, quality = 0.504, support = 1.45, residual support = 27.9: HB3 LEU 67 - HN VAL 47 8.333% * 40.7148% (0.76 1.67 0.48) = 40.715% kept HB3 LEU 67 - HE21 GLN 16 8.333% * 17.6760% (0.30 1.82 15.05) = 17.676% kept HG3 PRO 52 - HE21 GLN 16 8.333% * 9.1906% (0.18 1.62 258.54) = 9.191% kept HG3 PRO 52 - HN VAL 47 8.333% * 8.1715% (0.45 0.57 4.29) = 8.171% kept HG LEU 74 - HE21 GLN 16 8.333% * 7.3052% (0.10 2.35 12.10) = 7.305% kept QB ALA 70 - HE21 GLN 16 8.333% * 7.1645% (0.38 0.59 0.99) = 7.164% kept HG LEU 74 - HN VAL 47 8.333% * 5.4476% (0.25 0.70 0.12) = 5.448% kept QB ALA 70 - HN VAL 47 8.333% * 4.0157% (0.96 0.13 0.02) = 4.016% kept HB2 LYS+ 72 - HN VAL 47 8.333% * 0.1264% (0.20 0.02 0.02) = 0.126% HD3 LYS+ 108 - HN VAL 47 8.333% * 0.0985% (0.15 0.02 0.02) = 0.099% HB2 LYS+ 72 - HE21 GLN 16 8.333% * 0.0502% (0.08 0.02 0.02) = 0.050% HD3 LYS+ 108 - HE21 GLN 16 8.333% * 0.0391% (0.06 0.02 0.38) = 0.039% Peak 1186 (8.24, 7.32, 122.31 ppm): 28 chemical-shift based assignments, quality = 0.573, support = 2.22, residual support = 3.4: T HN SER 49 - HN VAL 47 3.571% * 41.6365% (0.90 10.00 2.35 0.56) = 41.637% kept T HN LYS+ 81 - HE21 GLN 16 3.571% * 18.4261% (0.40 10.00 2.02 1.17) = 18.426% kept T HN SER 49 - HE21 GLN 16 3.571% * 16.5251% (0.36 10.00 3.06 4.29) = 16.525% kept T HN MET 118 - HE21 GLN 16 3.571% * 8.0291% (0.40 10.00 0.87 0.71) = 8.029% kept T HN GLN 16 - HE21 GLN 16 3.571% * 4.5946% (0.10 10.00 3.52 35.12) = 4.595% kept T HN GLU- 45 - HE21 GLN 16 3.571% * 3.2270% (0.07 10.00 2.26 9.09) = 3.227% kept HN LEU 67 - HN VAL 47 3.571% * 2.2954% (1.00 1.00 0.99 0.48) = 2.295% kept HN LEU 67 - HE21 GLN 16 3.571% * 1.7908% (0.40 1.00 1.94 15.05) = 1.791% kept T HN GLU- 12 - HE21 GLN 16 3.571% * 0.8610% (0.39 10.00 0.10 0.02) = 0.861% HN GLY 58 - HE21 GLN 16 3.571% * 0.8462% (0.39 1.00 0.94 1.21) = 0.846% HN LYS+ 81 - HN VAL 47 3.571% * 0.7232% (1.00 1.00 0.31 0.02) = 0.723% HN GLY 58 - HN VAL 47 3.571% * 0.3028% (0.98 1.00 0.13 0.02) = 0.303% HN GLU- 45 - HN VAL 47 3.571% * 0.2432% (0.17 1.00 0.60 0.02) = 0.243% HN THR 106 - HN VAL 47 3.571% * 0.1613% (0.61 1.00 0.11 0.02) = 0.161% T HN THR 106 - HE21 GLN 16 3.571% * 0.1118% (0.24 10.00 0.02 0.02) = 0.112% HN MET 118 - HN VAL 47 3.571% * 0.0463% (1.00 1.00 0.02 0.02) = 0.046% HN GLU- 12 - HN VAL 47 3.571% * 0.0455% (0.98 1.00 0.02 0.02) = 0.046% HN ASP- 115 - HN VAL 47 3.571% * 0.0244% (0.53 1.00 0.02 0.02) = 0.024% HN ALA 11 - HE21 GLN 16 3.571% * 0.0203% (0.09 1.00 0.10 0.02) = 0.020% HN VAL 94 - HN VAL 47 3.571% * 0.0174% (0.37 1.00 0.02 0.02) = 0.017% HN VAL 105 - HN VAL 47 3.571% * 0.0158% (0.34 1.00 0.02 0.02) = 0.016% HN GLN 16 - HN VAL 47 3.571% * 0.0116% (0.25 1.00 0.02 6.91) = 0.012% HN ALA 11 - HN VAL 47 3.571% * 0.0103% (0.22 1.00 0.02 0.02) = 0.010% HN ASP- 115 - HE21 GLN 16 3.571% * 0.0097% (0.21 1.00 0.02 0.02) = 0.010% HN HIS+ 7 - HN VAL 47 3.571% * 0.0081% (0.17 1.00 0.02 0.02) = 0.008% HN VAL 94 - HE21 GLN 16 3.571% * 0.0069% (0.15 1.00 0.02 0.02) = 0.007% HN VAL 105 - HE21 GLN 16 3.571% * 0.0063% (0.14 1.00 0.02 0.02) = 0.006% HN HIS+ 7 - HE21 GLN 16 3.571% * 0.0032% (0.07 1.00 0.02 0.02) = 0.003% Peak 1187 (4.78, 7.73, 124.20 ppm): 21 chemical-shift based assignments, quality = 0.506, support = 1.51, residual support = 9.62: HA PRO 116 - HN ALA 42 4.762% * 32.1493% (0.99 0.68 0.30) = 32.149% kept HA VAL 40 - HN ALA 42 4.762% * 15.2997% (0.17 1.83 0.23) = 15.300% kept HA ASP- 115 - HN ALA 42 4.762% * 13.3263% (0.99 0.28 0.02) = 13.326% kept HD3 PRO 52 - HN ALA 42 4.762% * 12.6636% (0.15 1.81 3.46) = 12.664% kept HA ASN 15 - HE21 GLN 16 4.762% * 9.7029% (0.06 3.24 7.29) = 9.703% kept HA PRO 116 - HE21 GLN 16 4.762% * 4.6817% (0.06 1.57 0.02) = 4.682% kept HA ASN 15 - HE22 GLN 16 4.762% * 3.8614% (0.02 3.39 7.29) = 3.861% kept HD3 PRO 52 - HE21 GLN 16 4.762% * 3.1153% (0.01 7.09 258.54) = 3.115% kept HA ASP- 115 - HE21 GLN 16 4.762% * 1.3284% (0.06 0.45 0.02) = 1.328% kept HA ASN 15 - HN ALA 42 4.762% * 0.9521% (1.00 0.02 0.02) = 0.952% HA LYS+ 113 - HN ALA 42 4.762% * 0.8277% (0.87 0.02 0.02) = 0.828% HA ASP- 115 - HE22 GLN 16 4.762% * 0.6713% (0.02 0.59 0.02) = 0.671% HD3 PRO 52 - HE22 GLN 16 4.762% * 0.6616% (0.00 3.97 258.54) = 0.662% HA PRO 116 - HE22 GLN 16 4.762% * 0.2457% (0.02 0.22 0.02) = 0.246% HA VAL 40 - HE22 GLN 16 4.762% * 0.2103% (0.00 1.05 0.35) = 0.210% HA HIS+ 5 - HN ALA 42 4.762% * 0.1472% (0.15 0.02 0.02) = 0.147% HA LYS+ 113 - HE22 GLN 16 4.762% * 0.0798% (0.02 0.08 0.02) = 0.080% HA LYS+ 113 - HE21 GLN 16 4.762% * 0.0521% (0.05 0.02 0.02) = 0.052% HA VAL 40 - HE21 GLN 16 4.762% * 0.0105% (0.01 0.02 0.35) = 0.011% HA HIS+ 5 - HE21 GLN 16 4.762% * 0.0093% (0.01 0.02 0.02) = 0.009% HA HIS+ 5 - HE22 GLN 16 4.762% * 0.0035% (0.00 0.02 0.02) = 0.004% Peak 1188 (2.83, 8.16, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.892, support = 0.703, residual support = 0.557: HD3 PRO 52 - HN SER 41 16.667% * 68.5980% (0.91 0.94 0.80) = 68.598% kept HA1 GLY 58 - HN SER 41 16.667% * 17.1285% (0.82 0.26 0.02) = 17.129% kept HB3 ASN 119 - HN SER 41 16.667% * 7.0479% (0.92 0.10 0.02) = 7.048% kept HB3 HIS+ 3 - HN SER 41 16.667% * 6.3657% (0.94 0.08 0.02) = 6.366% kept HE3 LYS+ 111 - HN SER 41 16.667% * 0.5441% (0.34 0.02 0.02) = 0.544% HE3 LYS+ 32 - HN SER 41 16.667% * 0.3157% (0.20 0.02 0.02) = 0.316% Peak 1189 (2.15, 8.76, 119.28 ppm): 13 chemical-shift based assignments, quality = 0.466, support = 2.26, residual support = 7.29: HD3 PRO 52 - HN PHE 34 7.692% * 40.8786% (0.46 3.23 9.66) = 40.879% kept HG3 GLN 16 - HN PHE 34 7.692% * 32.4326% (0.61 1.93 7.29) = 32.433% kept HG2 GLN 16 - HN PHE 34 7.692% * 13.3065% (0.22 2.15 7.29) = 13.307% kept HG3 GLN 102 - HN PHE 34 7.692% * 4.8265% (0.65 0.27 0.02) = 4.826% kept HG2 GLN 102 - HN PHE 34 7.692% * 2.8001% (0.37 0.27 0.02) = 2.800% kept HB3 PRO 104 - HN PHE 34 7.692% * 1.5431% (0.20 0.28 0.02) = 1.543% kept HB VAL 47 - HN PHE 34 7.692% * 1.4558% (0.45 0.12 0.02) = 1.456% kept HA1 GLY 58 - HN PHE 34 7.692% * 1.0525% (0.26 0.15 0.02) = 1.052% kept HB3 LYS+ 78 - HN PHE 34 7.692% * 0.4812% (0.87 0.02 0.02) = 0.481% HG2 PRO 104 - HN PHE 34 7.692% * 0.4634% (0.83 0.02 0.02) = 0.463% HB3 GLU- 75 - HN PHE 34 7.692% * 0.3218% (0.58 0.02 0.02) = 0.322% HB2 ASP- 28 - HN PHE 34 7.692% * 0.2487% (0.45 0.02 0.02) = 0.249% HB2 ASP- 82 - HN PHE 34 7.692% * 0.1892% (0.34 0.02 0.02) = 0.189% Peak 1190 (1.90, 8.76, 119.28 ppm): 14 chemical-shift based assignments, quality = 0.498, support = 2.1, residual support = 5.77: HB3 GLN 16 - HN PHE 34 7.143% * 39.5144% (0.57 2.33 7.29) = 39.514% kept HD3 PRO 52 - HN PHE 34 7.143% * 28.6661% (0.30 3.23 9.66) = 28.666% kept HB3 PRO 35 - HN PHE 34 7.143% * 17.5978% (0.45 1.31 0.67) = 17.598% kept HB3 MET 118 - HN PHE 34 7.143% * 8.8059% (1.00 0.29 0.02) = 8.806% kept HB3 GLU- 54 - HN PHE 34 7.143% * 2.3980% (0.98 0.08 0.02) = 2.398% kept HB3 GLN 102 - HN PHE 34 7.143% * 0.5782% (0.96 0.02 0.02) = 0.578% HB3 CYS 123 - HN PHE 34 7.143% * 0.5373% (0.90 0.02 0.02) = 0.537% HD3 LYS+ 63 - HN PHE 34 7.143% * 0.5004% (0.83 0.02 0.02) = 0.500% HB3 GLU- 56 - HN PHE 34 7.143% * 0.3634% (0.61 0.02 0.02) = 0.363% HB2 LEU 23 - HN PHE 34 7.143% * 0.3392% (0.57 0.02 0.02) = 0.339% HB2 GLU- 10 - HN PHE 34 7.143% * 0.2463% (0.41 0.02 0.02) = 0.246% HB ILE 29 - HN PHE 34 7.143% * 0.1849% (0.31 0.02 0.02) = 0.185% HG3 LYS+ 120 - HN PHE 34 7.143% * 0.1494% (0.25 0.02 0.02) = 0.149% HB3 ARG+ 84 - HN PHE 34 7.143% * 0.1186% (0.20 0.02 0.02) = 0.119% Peak 1191 (1.77, 8.76, 119.28 ppm): 17 chemical-shift based assignments, quality = 0.515, support = 1.52, residual support = 3.84: HD3 PRO 52 - HN PHE 34 5.882% * 33.9610% (0.23 3.23 9.66) = 33.961% kept HG2 PRO 31 - HN PHE 34 5.882% * 31.2501% (0.61 1.11 1.76) = 31.250% kept HB3 ARG+ 53 - HN PHE 34 5.882% * 11.7109% (0.98 0.26 0.02) = 11.711% kept HG2 LYS+ 108 - HN PHE 34 5.882% * 11.6090% (0.99 0.25 0.02) = 11.609% kept HB3 LYS+ 108 - HN PHE 34 5.882% * 4.0610% (0.25 0.35 0.02) = 4.061% kept HB3 LYS+ 111 - HN PHE 34 5.882% * 1.8081% (0.15 0.25 0.02) = 1.808% kept HD2 LYS+ 110 - HN PHE 34 5.882% * 1.5235% (0.41 0.08 0.02) = 1.523% kept HB2 ARG+ 84 - HN PHE 34 5.882% * 0.6732% (0.73 0.02 0.02) = 0.673% HB2 HIS+ 7 - HN PHE 34 5.882% * 0.6369% (0.69 0.02 0.02) = 0.637% HB3 PRO 116 - HN PHE 34 5.882% * 0.5998% (0.65 0.02 0.02) = 0.600% HB VAL 94 - HN PHE 34 5.882% * 0.5998% (0.65 0.02 0.02) = 0.600% HB3 LYS+ 63 - HN PHE 34 5.882% * 0.4157% (0.45 0.02 0.02) = 0.416% HB3 HIS+ 7 - HN PHE 34 5.882% * 0.2862% (0.31 0.02 0.02) = 0.286% HB2 LYS+ 117 - HN PHE 34 5.882% * 0.2578% (0.28 0.02 0.02) = 0.258% HB3 LYS+ 113 - HN PHE 34 5.882% * 0.2578% (0.28 0.02 0.02) = 0.258% HB3 LYS+ 117 - HN PHE 34 5.882% * 0.2064% (0.22 0.02 0.02) = 0.206% HB3 LYS+ 44 - HN PHE 34 5.882% * 0.1431% (0.15 0.02 0.02) = 0.143% Peak 1192 (1.57, 8.76, 119.28 ppm): 12 chemical-shift based assignments, quality = 0.785, support = 1.82, residual support = 8.03: HB2 PRO 31 - HN PHE 34 8.333% * 24.4083% (0.94 1.88 1.76) = 24.408% kept HG LEU 17 - HN PHE 34 8.333% * 21.0315% (0.98 1.56 5.39) = 21.031% kept HB3 LYS+ 32 - HN PHE 34 8.333% * 20.6170% (0.57 2.65 12.58) = 20.617% kept HB ILE 19 - HN PHE 34 8.333% * 13.3202% (0.99 0.98 19.55) = 13.320% kept HD3 PRO 52 - HN PHE 34 8.333% * 6.4300% (0.14 3.23 9.66) = 6.430% kept HD3 LYS+ 32 - HN PHE 34 8.333% * 5.1045% (0.15 2.41 12.58) = 5.105% kept HG3 LYS+ 60 - HN PHE 34 8.333% * 4.4571% (1.00 0.32 0.02) = 4.457% kept HD3 LYS+ 60 - HN PHE 34 8.333% * 4.1028% (0.94 0.32 0.02) = 4.103% kept HB3 LEU 90 - HN PHE 34 8.333% * 0.1557% (0.57 0.02 0.02) = 0.156% HB3 LEU 9 - HN PHE 34 8.333% * 0.1557% (0.57 0.02 0.02) = 0.156% HG13 ILE 29 - HN PHE 34 8.333% * 0.1233% (0.45 0.02 0.02) = 0.123% QG2 THR 24 - HN PHE 34 8.333% * 0.0938% (0.34 0.02 0.02) = 0.094% Peak 1193 (0.27, 9.36, 115.05 ppm): 1 chemical-shift based assignment, quality = 0.627, support = 4.42, residual support = 8.05: QD2 LEU 23 - HN THR 24 100.000% *100.0000% (0.63 4.42 8.05) = 100.000% kept Peak 1194 (0.29, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.845, support = 3.09, residual support = 8.06: QD2 LEU 23 - HE21 GLN 16 50.000% * 51.3020% (0.70 3.68 13.83) = 51.302% kept QD2 LEU 23 - HN ASP- 25 50.000% * 48.6980% (0.99 2.48 1.98) = 48.698% kept Peak 1195 (3.10, 8.12, 108.56 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.41, residual support = 8.5: HB3 ASP- 25 - HN GLY 26 20.000% * 57.3126% (0.89 3.05 10.55) = 57.313% kept HD3 PRO 52 - HN GLY 26 20.000% * 36.7351% (0.98 1.76 6.69) = 36.735% kept HA VAL 47 - HN GLY 26 20.000% * 5.4567% (0.97 0.27 0.02) = 5.457% kept HB2 LYS+ 78 - HN GLY 26 20.000% * 0.3630% (0.86 0.02 0.02) = 0.363% HA1 GLY 58 - HN GLY 26 20.000% * 0.1326% (0.31 0.02 0.02) = 0.133% Peak 1196 (2.62, 8.12, 108.56 ppm): 7 chemical-shift based assignments, quality = 0.898, support = 2.68, residual support = 9.22: HB2 ASP- 25 - HN GLY 26 14.286% * 67.9008% (0.97 3.15 10.55) = 67.901% kept HD3 PRO 52 - HN GLY 26 14.286% * 30.6923% (0.78 1.76 6.69) = 30.692% kept HA1 GLY 58 - HN GLY 26 14.286% * 0.4379% (0.99 0.02 0.02) = 0.438% HE2 LYS+ 20 - HN GLY 26 14.286% * 0.4357% (0.98 0.02 0.02) = 0.436% HB3 ASP- 82 - HN GLY 26 14.286% * 0.1971% (0.44 0.02 0.02) = 0.197% HB3 ASP- 36 - HN GLY 26 14.286% * 0.1863% (0.42 0.02 0.02) = 0.186% HB2 PHE 34 - HN GLY 26 14.286% * 0.1499% (0.34 0.02 0.02) = 0.150% Peak 1197 (1.93, 8.12, 108.56 ppm): 17 chemical-shift based assignments, quality = 0.584, support = 0.903, residual support = 2.76: HD3 PRO 52 - HN GLY 26 5.882% * 41.0900% (0.31 1.76 6.69) = 41.090% kept HB2 LEU 23 - HN GLY 26 5.882% * 27.4314% (0.79 0.46 0.02) = 27.431% kept HB ILE 29 - HN GLY 26 5.882% * 18.5837% (0.97 0.25 0.02) = 18.584% kept HB VAL 13 - HN GLY 26 5.882% * 2.2514% (0.20 0.15 0.02) = 2.251% kept HB2 PRO 116 - HN GLY 26 5.882% * 1.4433% (0.95 0.02 0.02) = 1.443% kept HG2 PRO 112 - HN GLY 26 5.882% * 1.3805% (0.91 0.02 0.02) = 1.381% kept HB3 PRO 35 - HN GLY 26 5.882% * 1.3412% (0.89 0.02 0.02) = 1.341% kept HB2 GLU- 75 - HN GLY 26 5.882% * 1.1429% (0.76 0.02 0.02) = 1.143% kept HB3 GLU- 56 - HN GLY 26 5.882% * 1.1429% (0.76 0.02 0.02) = 1.143% kept HB3 LYS+ 55 - HN GLY 26 5.882% * 0.8467% (0.56 0.02 0.02) = 0.847% HD3 LYS+ 63 - HN GLY 26 5.882% * 0.7868% (0.52 0.02 0.02) = 0.787% HG3 PRO 31 - HN GLY 26 5.882% * 0.7279% (0.48 0.02 0.02) = 0.728% HB3 GLN 102 - HN GLY 26 5.882% * 0.5101% (0.34 0.02 0.02) = 0.510% HB3 GLU- 54 - HN GLY 26 5.882% * 0.4616% (0.31 0.02 0.02) = 0.462% HG3 PRO 116 - HN GLY 26 5.882% * 0.3329% (0.22 0.02 0.02) = 0.333% HB3 MET 118 - HN GLY 26 5.882% * 0.2960% (0.20 0.02 0.02) = 0.296% HB VAL 122 - HN GLY 26 5.882% * 0.2307% (0.15 0.02 0.02) = 0.231% Peak 1198 (1.73, 8.12, 108.56 ppm): 7 chemical-shift based assignments, quality = 0.596, support = 0.886, residual support = 2.29: HB2 GLN 16 - HN GLY 26 14.286% * 35.6738% (0.64 0.75 1.01) = 35.674% kept HB ILE 48 - HN GLY 26 14.286% * 28.5848% (0.83 0.47 0.42) = 28.585% kept HD3 PRO 52 - HN GLY 26 14.286% * 27.0520% (0.21 1.76 6.69) = 27.052% kept HB3 GLU- 50 - HN GLY 26 14.286% * 7.8130% (0.97 0.11 0.02) = 7.813% kept HB VAL 94 - HN GLY 26 14.286% * 0.3276% (0.22 0.02 0.02) = 0.328% HB2 HIS+ 7 - HN GLY 26 14.286% * 0.2912% (0.20 0.02 0.02) = 0.291% HB2 ARG+ 84 - HN GLY 26 14.286% * 0.2577% (0.17 0.02 0.02) = 0.258% Peak 1199 (1.93, 8.02, 117.84 ppm): 34 chemical-shift based assignments, quality = 0.398, support = 1.48, residual support = 51.2: HD3 PRO 52 - HE22 GLN 16 2.941% * 19.4760% (0.24 3.97 258.54) = 19.476% kept HD3 PRO 52 - HN SER 27 2.941% * 12.7041% (0.30 2.06 1.99) = 12.704% kept HB3 LYS+ 55 - HE22 GLN 16 2.941% * 11.7432% (0.44 1.32 2.71) = 11.743% kept HB3 GLU- 56 - HE22 GLN 16 2.941% * 8.8782% (0.59 0.74 0.53) = 8.878% kept HB2 GLU- 75 - HE22 GLN 16 2.941% * 8.7614% (0.59 0.73 0.02) = 8.761% kept HB ILE 29 - HE22 GLN 16 2.941% * 6.5068% (0.76 0.42 2.62) = 6.507% kept HG3 PRO 31 - HE22 GLN 16 2.941% * 4.8804% (0.38 0.64 0.13) = 4.880% kept HD3 LYS+ 63 - HE22 GLN 16 2.941% * 4.3500% (0.41 0.52 0.02) = 4.350% kept HB3 GLU- 54 - HE22 GLN 16 2.941% * 4.1886% (0.24 0.86 1.19) = 4.189% kept HB2 PRO 116 - HE22 GLN 16 2.941% * 3.9974% (0.74 0.26 0.02) = 3.997% kept HB3 GLN 102 - HE22 GLN 16 2.941% * 2.9168% (0.26 0.54 0.11) = 2.917% kept HB3 PRO 35 - HE22 GLN 16 2.941% * 1.8111% (0.69 0.13 0.02) = 1.811% kept HB3 MET 118 - HE22 GLN 16 2.941% * 1.6333% (0.15 0.52 0.71) = 1.633% kept HB VAL 122 - HE22 GLN 16 2.941% * 1.4822% (0.12 0.61 0.02) = 1.482% kept HG2 PRO 112 - HE22 GLN 16 2.941% * 1.1744% (0.71 0.08 0.02) = 1.174% kept HG3 PRO 116 - HE22 GLN 16 2.941% * 0.9222% (0.17 0.26 0.02) = 0.922% HB VAL 13 - HE22 GLN 16 2.941% * 0.7157% (0.15 0.23 0.02) = 0.716% HB ILE 29 - HN SER 27 2.941% * 0.3885% (0.95 0.02 0.02) = 0.389% HB2 PRO 116 - HN SER 27 2.941% * 0.3825% (0.94 0.02 0.02) = 0.383% HG2 PRO 112 - HN SER 27 2.941% * 0.3659% (0.89 0.02 0.02) = 0.366% HB3 PRO 35 - HN SER 27 2.941% * 0.3555% (0.87 0.02 0.02) = 0.355% HB2 LEU 23 - HN SER 27 2.941% * 0.3174% (0.78 0.02 0.02) = 0.317% HB2 GLU- 75 - HN SER 27 2.941% * 0.3029% (0.74 0.02 0.02) = 0.303% HB3 GLU- 56 - HN SER 27 2.941% * 0.3029% (0.74 0.02 0.02) = 0.303% HB2 LEU 23 - HE22 GLN 16 2.941% * 0.2525% (0.62 0.02 13.83) = 0.253% HB3 LYS+ 55 - HN SER 27 2.941% * 0.2244% (0.55 0.02 0.02) = 0.224% HD3 LYS+ 63 - HN SER 27 2.941% * 0.2086% (0.51 0.02 0.02) = 0.209% HG3 PRO 31 - HN SER 27 2.941% * 0.1929% (0.47 0.02 0.02) = 0.193% HB3 GLN 102 - HN SER 27 2.941% * 0.1352% (0.33 0.02 0.02) = 0.135% HB3 GLU- 54 - HN SER 27 2.941% * 0.1223% (0.30 0.02 0.02) = 0.122% HG3 PRO 116 - HN SER 27 2.941% * 0.0883% (0.22 0.02 0.02) = 0.088% HB VAL 13 - HN SER 27 2.941% * 0.0784% (0.19 0.02 0.02) = 0.078% HB3 MET 118 - HN SER 27 2.941% * 0.0784% (0.19 0.02 0.02) = 0.078% HB VAL 122 - HN SER 27 2.941% * 0.0612% (0.15 0.02 0.02) = 0.061% Peak 1200 (2.75, 8.94, 125.29 ppm): 8 chemical-shift based assignments, quality = 0.755, support = 2.32, residual support = 5.21: HD3 PRO 52 - HN ARG+ 22 12.500% * 37.6875% (0.87 2.25 3.94) = 37.687% kept HB3 PHE 21 - HN ARG+ 22 12.500% * 37.6097% (0.61 3.23 9.03) = 37.610% kept HE3 LYS+ 20 - HN ARG+ 22 12.500% * 20.2019% (0.84 1.26 1.63) = 20.202% kept HA1 GLY 58 - HN ARG+ 22 12.500% * 3.0671% (0.94 0.17 0.02) = 3.067% kept HB3 ASP- 115 - HN ARG+ 22 12.500% * 0.7681% (0.41 0.10 0.02) = 0.768% HB2 HIS+ 5 - HN ARG+ 22 12.500% * 0.3808% (0.99 0.02 0.02) = 0.381% HB3 ASN 15 - HN ARG+ 22 12.500% * 0.2330% (0.61 0.02 0.02) = 0.233% HB3 HIS+ 6 - HN ARG+ 22 12.500% * 0.0520% (0.14 0.02 0.02) = 0.052% Peak 1201 (2.95, 8.94, 125.29 ppm): 7 chemical-shift based assignments, quality = 0.76, support = 2.32, residual support = 4.97: HD3 PRO 52 - HN ARG+ 22 14.286% * 70.5064% (0.96 2.25 3.94) = 70.506% kept HB2 PHE 21 - HN ARG+ 22 14.286% * 24.2885% (0.25 2.99 9.03) = 24.288% kept HA1 GLY 58 - HN ARG+ 22 14.286% * 3.2722% (0.59 0.17 0.02) = 3.272% kept HG3 GLU- 18 - HN ARG+ 22 14.286% * 1.0836% (0.14 0.25 0.02) = 1.084% kept HE3 LYS+ 60 - HN ARG+ 22 14.286% * 0.5726% (0.20 0.09 0.02) = 0.573% HG3 MET 97 - HN ARG+ 22 14.286% * 0.1626% (0.25 0.02 0.02) = 0.163% HE2 LYS+ 66 - HN ARG+ 22 14.286% * 0.1142% (0.18 0.02 0.02) = 0.114% Peak 1202 (3.92, 8.03, 123.92 ppm): 22 chemical-shift based assignments, quality = 0.506, support = 3.36, residual support = 59.8: HD3 PRO 52 - HN ILE 19 4.545% * 66.6041% (0.66 4.04 55.16) = 66.604% kept HD3 PRO 52 - HE22 GLN 16 4.545% * 8.2942% (0.08 3.97 258.54) = 8.294% kept HA LYS+ 44 - HE22 GLN 16 4.545% * 7.8198% (0.11 2.85 6.79) = 7.820% kept HB THR 96 - HN ILE 19 4.545% * 5.3174% (0.89 0.24 4.60) = 5.317% kept HA LEU 74 - HE22 GLN 16 4.545% * 3.6211% (0.10 1.38 12.10) = 3.621% kept HA ILE 48 - HE22 GLN 16 4.545% * 1.7461% (0.03 2.24 20.19) = 1.746% kept HB2 SER 77 - HE22 GLN 16 4.545% * 1.1716% (0.10 0.45 1.26) = 1.172% kept HA VAL 122 - HE22 GLN 16 4.545% * 1.1645% (0.08 0.61 0.02) = 1.164% kept HB3 SER 77 - HE22 GLN 16 4.545% * 0.8138% (0.07 0.45 1.26) = 0.814% HA THR 96 - HN ILE 19 4.545% * 0.4451% (0.89 0.02 4.60) = 0.445% HB3 CYS 121 - HE22 GLN 16 4.545% * 0.4409% (0.09 0.19 0.02) = 0.441% HA LYS+ 44 - HN ILE 19 4.545% * 0.4315% (0.86 0.02 0.02) = 0.431% HB2 SER 77 - HN ILE 19 4.545% * 0.4146% (0.83 0.02 0.02) = 0.415% HA LEU 74 - HN ILE 19 4.545% * 0.4146% (0.83 0.02 0.22) = 0.415% HB3 CYS 121 - HN ILE 19 4.545% * 0.3604% (0.72 0.02 0.02) = 0.360% HA VAL 122 - HN ILE 19 4.545% * 0.3010% (0.60 0.02 0.02) = 0.301% HB3 SER 77 - HN ILE 19 4.545% * 0.2880% (0.57 0.02 0.02) = 0.288% HA ILE 48 - HN ILE 19 4.545% * 0.1228% (0.24 0.02 0.02) = 0.123% HA1 GLY 114 - HN ILE 19 4.545% * 0.0766% (0.15 0.02 0.02) = 0.077% HA THR 96 - HE22 GLN 16 4.545% * 0.0565% (0.11 0.02 0.02) = 0.057% HB THR 96 - HE22 GLN 16 4.545% * 0.0565% (0.11 0.02 0.02) = 0.057% HA1 GLY 114 - HE22 GLN 16 4.545% * 0.0392% (0.02 0.08 0.02) = 0.039% Peak 1204 (6.73, 8.07, 122.54 ppm): 6 chemical-shift based assignments, quality = 0.517, support = 0.846, residual support = 2.02: QE TYR 83 - HN CYS 121 16.667% * 42.7590% (0.84 0.58 0.25) = 42.759% kept QE TYR 83 - HN VAL 122 16.667% * 24.4594% (0.46 0.61 0.23) = 24.459% kept QE TYR 83 - HE22 GLN 16 16.667% * 22.2870% (0.16 1.57 5.82) = 22.287% kept HZ3 TRP 51 - HE22 GLN 16 16.667% * 9.1572% (0.10 1.10 6.21) = 9.157% kept HZ3 TRP 51 - HN CYS 121 16.667% * 0.8678% (0.49 0.02 0.02) = 0.868% HZ3 TRP 51 - HN VAL 122 16.667% * 0.4695% (0.27 0.02 0.02) = 0.470% Peak 1205 (7.34, 8.97, 124.53 ppm): 16 chemical-shift based assignments, quality = 0.889, support = 2.81, residual support = 11.5: HE21 GLN 16 - HN LEU 17 6.250% * 37.5346% (0.96 4.07 22.84) = 37.535% kept QE PHE 34 - HN LEU 17 6.250% * 19.3984% (0.96 2.09 5.39) = 19.398% kept HZ PHE 34 - HN LEU 17 6.250% * 18.8027% (0.96 2.03 5.39) = 18.803% kept QD PHE 34 - HN LEU 17 6.250% * 15.2799% (0.57 2.81 5.39) = 15.280% kept HZ2 TRP 51 - HN LEU 17 6.250% * 7.6636% (0.96 0.83 0.48) = 7.664% kept HZ2 TRP 51 - HN THR 96 6.250% * 0.5850% (0.11 0.54 0.24) = 0.585% HE21 GLN 16 - HN THR 96 6.250% * 0.2562% (0.11 0.24 0.02) = 0.256% HZ PHE 34 - HN THR 96 6.250% * 0.0964% (0.11 0.09 0.02) = 0.096% QE PHE 34 - HN THR 96 6.250% * 0.0964% (0.11 0.09 0.02) = 0.096% HN VAL 47 - HN LEU 17 6.250% * 0.0935% (0.49 0.02 0.12) = 0.094% HN ARG+ 84 - HN LEU 17 6.250% * 0.0790% (0.41 0.02 0.02) = 0.079% QD PHE 34 - HN THR 96 6.250% * 0.0565% (0.07 0.09 0.02) = 0.057% HE22 GLN 102 - HN LEU 17 6.250% * 0.0337% (0.17 0.02 0.02) = 0.034% HN VAL 47 - HN THR 96 6.250% * 0.0110% (0.06 0.02 0.02) = 0.011% HN ARG+ 84 - HN THR 96 6.250% * 0.0093% (0.05 0.02 0.02) = 0.009% HE22 GLN 102 - HN THR 96 6.250% * 0.0040% (0.02 0.02 0.02) = 0.004% Peaks: selected : 1168 with diagonal assignment : 162 without assignment possibility : 118 with one assignment possibility : 20 with multiple assignment possibilities : 868 with given assignment possibilities : 0 with unique volume contribution : 49 with multiple volume contributions : 839 eliminated by violation filter : 0 Peaks: selected : 1168 without assignment : 164 with assignment : 1004 with unique assignment : 153 with multiple assignment : 851 with reference assignment : 605 with identical reference assignment : 94 with compatible reference assignment : 463 with incompatible reference assignment : 39 with additional reference assignment : 9 with additional assignment : 408 Atoms with eliminated volume contribution > 2.5: HN HIS+ 6 3.0 HN HIS+ 7 3.0 HD3 PRO 52 5.1 HN ASN 76 3.0 HN LYS+ 113 2.9